ENTRY       C00001                      Compound
NAME        H2O;
            Water
FORMULA     H2O
MASS        18.0106
REMARK      Same as: D00001
REACTION    R00001 R00002 R00004 R00005 R00009 R00010 R00011 R00017
            R00022 R00024 R00025 R00026 R00028 R00036 R00041 R00044
            R00045 R00047 R00048 R00052 R00053 R00054 R00055 R00056
            R00057 R00058 R00059 R00060 R00061 R00068 R00069 R00070
            R00072 R00073 R00074 R00077 R00078 R00080 R00081 R00082
            R00083 R00084 R00085 R00086 R00087 R00088 R00090 R00097
            R00102 R00103 R00107 R00111 R00113 R00118 R00119 R00122
            R00123 R00125 R00128 R00131 R00132 R00135 R00138 R00143
            R00145 R00146 R00148 R00149 R00155 R00159 R00160 R00164
            R00173 R00175 R00177 R00181 R00182 R00183 R00184 R00187
            R00188 R00191 R00192 R00193 R00194 R00195 R00199 R00203
            R00205 R00208 R00213 R00218 R00227 R00243 R00245 R00248
            R00250 R00251 R00254 R00256 R00257 R00264 R00269 R00270
            R00271 R00274 R00276 R00277 R00279 R00280 R00283 R00284
            R00286 R00287 R00293 R00294 R00295 R00296 R00303 R00304
            R00306 R00308 R00311 R00317 R00318 R00319 R00321 R00322
            R00324 R00326 R00327 R00328 R00329 R00335 R00336 R00337
            R00338 R00339 R00340 R00345 R00348 R00351 R00357 R00359
            R00364 R00365 R00366 R00368 R00383 R00396 R00398 R00407
            R00411 R00414 R00421 R00424 R00425 R00426 R00428 R00446
            R00447 R00448 R00449 R00452 R00458 R00463 R00466 R00469
            R00472 R00484 R00485 R00486 R00488 R00494 R00499 R00501
            R00507 R00508 R00510 R00511 R00514 R00515 R00521 R00524
            R00525 R00526 R00527 R00528 R00531 R00532 R00533 R00534
            R00538 R00539 R00540 R00542 R00543 R00544 R00545 R00546
            R00547 R00548 R00551 R00552 R00557 R00558 R00559 R00562
            R00563 R00568 R00569 R00573 R00575 R00578 R00581 R00582
            R00590 R00602 R00603 R00604 R00606 R00609 R00610 R00611
            R00612 R00614 R00615 R00618 R00626 R00628 R00630 R00631
            R00634 R00635 R00638 R00644 R00646 R00648 R00653 R00654
            R00657 R00658 R00662 R00665 R00666 R00668 R00669 R00673
            R00674 R00675 R00676 R00677 R00679 R00682 R00686 R00688
            R00689 R00690 R00691 R00707 R00708 R00710 R00711 R00713
            R00714 R00715 R00716 R00719 R00720 R00723 R00728 R00729
            R00730 R00731 R00744 R00747 R00748 R00761 R00762 R00763
            R00765 R00775 R00777 R00778 R00781 R00782 R00783 R00784
            R00785 R00787 R00789 R00790 R00791 R00792 R00793 R00794
            R00796 R00798 R00799 R00801 R00802 R00804 R00805 R00815
            R00818 R00828 R00837 R00838 R00839 R00841 R00855 R00857
            R00858 R00859 R00861 R00872 R00879 R00880 R00881 R00888
            R00891 R00899 R00904 R00905 R00906 R00909 R00911 R00913
            R00917 R00918 R00931 R00932 R00941 R00944 R00945 R00947
            R00951 R00957 R00961 R00963 R00969 R00974 R00976 R00985
            R00987 R00988 R00993 R00997 R00998 R00999 R01001 R01003
            R01004 R01006 R01010 R01019 R01026 R01028 R01029 R01030
            R01031 R01032 R01043 R01047 R01048 R01054 R01055 R01058
            R01072 R01076 R01077 R01079 R01080 R01082 R01085 R01088
            R01098 R01100 R01101 R01103 R01104 R01105 R01106 R01115
            R01126 R01127 R01128 R01130 R01142 R01143 R01144 R01145
            R01151 R01152 R01156 R01157 R01158 R01163 R01166 R01180
            R01184 R01185 R01186 R01187 R01193 R01194 R01200 R01202
            R01203 R01206 R01209 R01212 R01213 R01225 R01226 R01227
            R01231 R01232 R01233 R01234 R01237 R01241 R01243 R01244
            R01245 R01258 R01259 R01260 R01263 R01264 R01266 R01267
            R01268 R01270 R01273 R01274 R01283 R01285 R01286 R01289
            R01290 R01293 R01294 R01295 R01296 R01297 R01298 R01299
            R01301 R01303 R01306 R01307 R01308 R01309 R01310 R01312
            R01313 R01314 R01315 R01316 R01317 R01325 R01328 R01329
            R01331 R01332 R01333 R01334 R01335 R01337 R01338 R01340
            R01342 R01347 R01348 R01351 R01352 R01358 R01364 R01367
            R01369 R01373 R01374 R01401 R01408 R01410 R01411 R01413
            R01416 R01418 R01419 R01420 R01421 R01423 R01424 R01425
            R01426 R01433 R01434 R01444 R01446 R01448 R01452 R01453
            R01454 R01460 R01462 R01463 R01466 R01469 R01470 R01478
            R01480 R01483 R01484 R01486 R01489 R01493 R01494 R01498
            R01501 R01508 R01511 R01515 R01516 R01519 R01532 R01533
            R01538 R01540 R01560 R01562 R01563 R01564 R01565 R01566
            R01569 R01572 R01579 R01581 R01583 R01584 R01587 R01588
            R01589 R01599 R01604 R01607 R01609 R01611 R01621 R01623
            R01627 R01628 R01629 R01630 R01649 R01650 R01655 R01663
            R01664 R01667 R01668 R01669 R01676 R01677 R01678 R01681
            R01683 R01685 R01690 R01703 R01704 R01705 R01706 R01709
            R01710 R01718 R01720 R01732 R01735 R01736 R01748 R01752
            R01760 R01762 R01768 R01769 R01770 R01788 R01790 R01791
            R01795 R01797 R01803 R01804 R01805 R01810 R01814 R01815
            R01816 R01825 R01826 R01833 R01840 R01842 R01845 R01851
            R01853 R01854 R01855 R01856 R01862 R01874 R01877 R01878
            R01882 R01884 R01885 R01886 R01887 R01900 R01911 R01914
            R01915 R01918 R01922 R01924 R01925 R01930 R01937 R01938
            R01959 R01960 R01962 R01963 R01966 R01968 R01978 R01981
            R01982 R01984 R01986 R01987 R01990 R01992 R01993 R01998
            R02004 R02006 R02014 R02017 R02018 R02019 R02020 R02022
            R02023 R02024 R02025 R02027 R02029 R02035 R02036 R02039
            R02040 R02041 R02042 R02051 R02052 R02053 R02054 R02059
            R02078 R02083 R02085 R02088 R02092 R02095 R02100 R02102
            R02103 R02106 R02107 R02108 R02109 R02115 R02123 R02125
            R02130 R02131 R02132 R02133 R02135 R02137 R02139 R02141
            R02143 R02145 R02148 R02150 R02160 R02165 R02167 R02170
            R02171 R02172 R02173 R02178 R02182 R02190 R02192 R02196
            R02197 R02210 R02211 R02212 R02213 R02214 R02218 R02222
            R02223 R02224 R02228 R02231 R02233 R02239 R02248 R02249
            R02250 R02253 R02254 R02269 R02273 R02276 R02278 R02279
            R02280 R02281 R02284 R02285 R02286 R02288 R02292 R02300
            R02313 R02315 R02317 R02319 R02322 R02323 R02325 R02330
            R02333 R02334 R02336 R02337 R02339 R02341 R02351 R02354
            R02355 R02356 R02359 R02360 R02362 R02363 R02368 R02370
            R02374 R02376 R02378 R02381 R02382 R02383 R02394 R02401
            R02408 R02410 R02418 R02419 R02422 R02423 R02424 R02425
            R02426 R02427 R02428 R02429 R02434 R02436 R02442 R02443
            R02445 R02449 R02451 R02457 R02458 R02468 R02469 R02470
            R02474 R02485 R02490 R02491 R02492 R02494 R02501 R02503
            R02504 R02509 R02511 R02513 R02514 R02515 R02516 R02517
            R02518 R02520 R02522 R02526 R02529 R02532 R02535 R02536
            R02537 R02540 R02541 R02542 R02547 R02549 R02550 R02551
            R02552 R02554 R02556 R02558 R02559 R02560 R02561 R02562
            R02564 R02565 R02566 R02583 R02585 R02587 R02588 R02589
            R02591 R02595 R02597 R02598 R02601 R02603 R02604 R02605
            R02606 R02612 R02613 R02618 R02621 R02622 R02624 R02648
            R02655 R02657 R02659 R02668 R02675 R02677 R02678 R02681
            R02682 R02685 R02687 R02688 R02695 R02697 R02698 R02706
            R02707 R02708 R02712 R02714 R02719 R02720 R02722 R02723
            R02724 R02725 R02726 R02730 R02731 R02733 R02734 R02744
            R02745 R02746 R02747 R02751 R02752 R02755 R02762 R02764
            R02769 R02778 R02782 R02797 R02798 R02801 R02804 R02805
            R02810 R02813 R02814 R02815 R02817 R02822 R02823 R02826
            R02827 R02828 R02829 R02830 R02833 R02838 R02843 R02853
            R02857 R02860 R02866 R02873 R02874 R02875 R02879 R02885
            R02886 R02887 R02901 R02907 R02908 R02914 R02915 R02919
            R02922 R02923 R02926 R02930 R02933 R02938 R02940 R02941
            R02942 R02950 R02953 R02957 R02960 R02963 R02973 R02974
            R02983 R02985 R02987 R02991 R02992 R02995 R02997 R03004
            R03006 R03013 R03015 R03016 R03023 R03024 R03026 R03027
            R03032 R03033 R03034 R03036 R03037 R03040 R03042 R03045
            R03049 R03055 R03057 R03058 R03060 R03062 R03066 R03069
            R03071 R03084 R03086 R03087 R03088 R03089 R03090 R03093
            R03096 R03102 R03103 R03107 R03115 R03122 R03124 R03125
            R03126 R03139 R03145 R03151 R03158 R03162 R03165 R03166
            R03167 R03177 R03180 R03187 R03188 R03198 R03202 R03204
            R03206 R03208 R03211 R03216 R03220 R03224 R03249 R03250
            R03254 R03255 R03256 R03259 R03262 R03263 R03273 R03281
            R03283 R03288 R03299 R03300 R03302 R03310 R03314 R03317
            R03326 R03329 R03330 R03331 R03332 R03333 R03344 R03346
            R03349 R03350 R03352 R03355 R03360 R03363 R03369 R03370
            R03371 R03372 R03376 R03383 R03391 R03392 R03393 R03394
            R03403 R03404 R03408 R03409 R03415 R03416 R03417 R03421
            R03422 R03423 R03427 R03430 R03434 R03435 R03444 R03445
            R03446 R03448 R03450 R03452 R03454 R03457 R03459 R03464
            R03465 R03467 R03474 R03476 R03482 R03491 R03492 R03493
            R03496 R03506 R03508 R03510 R03511 R03515 R03517 R03518
            R03521 R03523 R03527 R03528 R03531 R03532 R03535 R03536
            R03537 R03538 R03540 R03541 R03542 R03549 R03551 R03555
            R03556 R03560 R03562 R03563 R03564 R03566 R03568 R03569
            R03570 R03575 R03579 R03590 R03593 R03595 R03596 R03597
            R03600 R03604 R03608 R03610 R03611 R03612 R03615 R03616
            R03617 R03618 R03620 R03622 R03624 R03629 R03634 R03635
            R03637 R03638 R03639 R03641 R03642 R03645 R03671 R03675
            R03683 R03685 R03687 R03688 R03692 R03693 R03694 R03695
            R03697 R03702 R03703 R03708 R03711 R03712 R03732 R03735
            R03737 R03738 R03739 R03742 R03743 R03751 R03772 R03774
            R03781 R03783 R03784 R03794 R03800 R03801 R03802 R03803
            R03804 R03806 R03810 R03814 R03818 R03820 R03826 R03830
            R03834 R03842 R03849 R03851 R03859 R03866 R03869 R03870
            R03871 R03877 R03878 R03885 R03887 R03889 R03893 R03896
            R03897 R03898 R03899 R03905 R03906 R03907 R03909 R03912
            R03916 R03921 R03927 R03929 R03933 R03935 R03936 R03937
            R03953 R03954 R03960 R03964 R03968 R03969 R03970 R03971
            R03974 R03975 R03977 R03978 R03979 R03980 R03982 R03984
            R03986 R03993 R03995 R03997 R03998 R03999 R04001 R04006
            R04014 R04018 R04019 R04020 R04025 R04026 R04031 R04034
            R04035 R04037 R04043 R04044 R04046 R04047 R04056 R04060
            R04065 R04066 R04068 R04070 R04084 R04085 R04090 R04093
            R04094 R04101 R04102 R04103 R04112 R04113 R04118 R04119
            R04120 R04121 R04122 R04130 R04131 R04132 R04137 R04140
            R04141 R04142 R04146 R04149 R04156 R04162 R04166 R04167
            R04170 R04174 R04175 R04177 R04180 R04183 R04184 R04189
            R04191 R04200 R04201 R04202 R04204 R04206 R04212 R04214
            R04223 R04224 R04228 R04229 R04238 R04239 R04256 R04268
            R04270 R04272 R04276 R04277 R04282 R04283 R04292 R04293
            R04294 R04300 R04303 R04305 R04306 R04313 R04315 R04317
            R04318 R04320 R04326 R04327 R04328 R04336 R04341 R04342
            R04349 R04350 R04357 R04362 R04364 R04365 R04366 R04368
            R04371 R04372 R04373 R04374 R04384 R04392 R04397 R04399
            R04400 R04404 R04416 R04418 R04419 R04424 R04425 R04428
            R04435 R04437 R04441 R04443 R04444 R04445 R04446 R04447
            R04450 R04452 R04453 R04457 R04460 R04461 R04462 R04463
            R04470 R04471 R04478 R04479 R04486 R04487 R04488 R04490
            R04501 R04503 R04506 R04512 R04513 R04515 R04521 R04523
            R04525 R04527 R04535 R04537 R04542 R04544 R04549 R04568
            R04571 R04586 R04587 R04593 R04594 R04608 R04609 R04611
            R04620 R04621 R04633 R04634 R04637 R04638 R04639 R04641
            R04650 R04666 R04674 R04675 R04676 R04687 R04688 R04690
            R04693 R04694 R04696 R04698 R04699 R04700 R04701 R04702
            R04708 R04727 R04728 R04731 R04734 R04738 R04740 R04744
            R04746 R04749 R04759 R04761 R04770 R04771 R04780 R04781
            R04783 R04784 R04785 R04789 R04790 R04791 R04792 R04794
            R04798 R04799 R04800 R04803 R04806 R04807 R04809 R04813
            R04826 R04850 R04852 R04853 R04854 R04855 R04856 R04857
            R04861 R04868 R04869 R04870 R04872 R04875 R04879 R04882
            R04883 R04884 R04886 R04888 R04889 R04890 R04891 R04892
            R04893 R04894 R04895 R04902 R04903 R04904 R04908 R04911
            R04914 R04916 R04917 R04930 R04936 R04937 R04938 R04941
            R04942 R04949 R04951 R04954 R04965 R04975 R04979 R04980
            R04982 R04984 R04987 R04989 R04996 R04998 R04999 R05036
            R05037 R05046 R05049 R05050 R05051 R05055 R05063 R05064
            R05070 R05076 R05077 R05078 R05079 R05086 R05099 R05100
            R05112 R05115 R05117 R05118 R05119 R05120 R05122 R05129
            R05133 R05134 R05135 R05136 R05138 R05141 R05142 R05144
            R05151 R05152 R05154 R05158 R05166 R05167 R05168 R05169
            R05170 R05172 R05174 R05183 R05185 R05186 R05188 R05189
            R05190 R05207 R05209 R05210 R05215 R05217 R05219 R05224
            R05225 R05226 R05227 R05228 R05235 R05236 R05237 R05238
            R05249 R05250 R05251 R05252 R05258 R05259 R05265 R05266
            R05272 R05273 R05274 R05281 R05284 R05286 R05287 R05288
            R05289 R05296 R05297 R05301 R05316 R05321 R05322 R05334
            R05335 R05337 R05346 R05353 R05356 R05357 R05358 R05359
            R05360 R05361 R05362 R05363 R05364 R05365 R05366 R05367
            R05368 R05369 R05370 R05371 R05372 R05379 R05380 R05401
            R05408 R05418 R05419 R05420 R05421 R05422 R05425 R05426
            R05441 R05442 R05443 R05444 R05445 R05448 R05450 R05454
            R05456 R05460 R05462 R05463 R05464 R05468 R05469 R05477
            R05478 R05481 R05482 R05485 R05486 R05487 R05488 R05489
            R05490 R05491 R05494 R05495 R05496 R05510 R05511 R05518
            R05519 R05538 R05543 R05544 R05545 R05546 R05548 R05549
            R05551 R05552 R05554 R05558 R05559 R05560 R05561 R05562
            R05563 R05569 R05572 R05573 R05574 R05590 R05591 R05592
            R05593 R05594 R05595 R05596 R05597 R05599 R05600 R05601
            R05602 R05603 R05606 R05608 R05618 R05624 R05625 R05627
            R05632 R05635 R05640 R05643 R05647 R05648 R05649 R05653
            R05654 R05655 R05658 R05659 R05663 R05664 R05677 R05695
            R05697 R05699 R05700 R05701 R05708 R05712 R05723 R05727
            R05728 R05729 R05730 R05731 R05732 R05733 R05734 R05735
            R05736 R05737 R05738 R05739 R05740 R05741 R05742 R05745
            R05746 R05748 R05749 R05750 R05751 R05771 R05772 R05775
            R05777 R05779 R05780 R05781 R05782 R05783 R05784 R05788
            R05789 R05790 R05791 R05792 R05793 R05796 R05797 R05811
            R05815 R05816 R05821 R05825 R05828 R05832 R05833 R05835
            R05838 R05842 R05845 R05855 R05856 R05861 R05862 R05863
            R05864 R05865 R05866 R05877 R05880 R05884 R05917 R05961
            R05963 R05966 R05979 R05980 R05981 R05982 R05984 R05994
            R05996 R05998 R05999 R06001 R06004 R06010 R06012 R06054
            R06063 R06064 R06070 R06077 R06078 R06080 R06081 R06082
            R06084 R06087 R06088 R06091 R06092 R06093 R06094 R06096
            R06098 R06099 R06100 R06101 R06102 R06103 R06104 R06105
            R06106 R06107 R06108 R06109 R06110 R06112 R06113 R06114
            R06115 R06116 R06118 R06119 R06124 R06133 R06134 R06136
            R06137 R06138 R06140 R06141 R06142 R06143 R06144 R06146
            R06147 R06149 R06150 R06151 R06152 R06154 R06157 R06158
            R06160 R06161 R06175 R06199 R06200 R06201 R06202 R06203
            R06204 R06205 R06206 R06207 R06208 R06209 R06211 R06225
            R06228 R06239 R06240 R06241 R06249 R06250 R06253 R06254
            R06255 R06265 R06266 R06267 R06268 R06280 R06283 R06291
            R06292 R06293 R06294 R06295 R06296 R06297 R06306 R06308
            R06309 R06313 R06323 R06351 R06354 R06357 R06361 R06363
            R06366 R06367 R06368 R06369 R06371 R06392 R06396 R06401
            R06402 R06403 R06404 R06406 R06407 R06408 R06411 R06412
            R06415 R06428 R06448 R06449 R06454 R06458 R06459 R06462
            R06463 R06464 R06465 R06467 R06468 R06470 R06480 R06481
            R06482 R06483 R06513 R06515 R06518 R06519 R06520 R06521
            R06522 R06525 R06526 R06528 R06532 R06533 R06537 R06538
            R06539 R06540 R06551 R06557 R06559 R06560 R06561 R06568
            R06572 R06573 R06582 R06585 R06591 R06593 R06595 R06601
            R06606 R06607 R06615 R06622 R06623 R06625 R06665 R06722
            R06728 R06729 R06740 R06752 R06759 R06786 R06787 R06789
            R06792 R06793 R06835 R06838 R06845 R06851 R06852 R06854
            R06870 R06871 R06875 R06883 R06884 R06885 R06887 R06888
            R06890 R06892 R06893 R06894 R06897 R06906 R06913 R06914
            R06915 R06916 R06918 R06923 R06924 R06926 R06928 R06934
            R06935 R06936 R06939 R06940 R06942 R06945 R06946 R06947
            R06957 R06966 R06967 R06968 R06969 R06970 R06971 R06972
            R06979 R06980 R07000 R07001 R07013 R07014 R07016 R07020
            R07021 R07022 R07027 R07031 R07032 R07034 R07035 R07036
            R07037 R07041 R07044 R07045 R07046 R07048 R07050 R07051
            R07052 R07054 R07055 R07056 R07063 R07064 R07066 R07067
            R07068 R07071 R07072 R07075 R07079 R07080 R07081 R07082
            R07084 R07085 R07087 R07088 R07089 R07090 R07095 R07096
            R07097 R07098 R07099 R07101 R07105 R07107 R07108 R07109
            R07110 R07111 R07112 R07117 R07121 R07122 R07124 R07150
            R07156 R07157 R07158 R07159 R07164 R07165 R07166 R07167
            R07170 R07173 R07178 R07179 R07180 R07190 R07191 R07192
            R07193 R07194 R07195 R07196 R07197 R07198 R07199 R07200
            R07201 R07202 R07203 R07204 R07205 R07206 R07207 R07208
            R07209 R07210 R07214 R07215 R07216 R07217 R07218 R07219
            R07220 R07221 R07222 R07223 R07224 R07225 R07226 R07227
            R07228 R07229 R07250 R07251 R07253 R07262 R07263 R07280
            R07291 R07292 R07293 R07294 R07295 R07296 R07297 R07298
            R07299 R07300 R07301 R07303 R07305 R07306 R07307 R07308
            R07309 R07310 R07311 R07314 R07315 R07317 R07318 R07323
            R07342 R07343 R07353 R07356 R07357 R07360 R07365 R07366
            R07367 R07368 R07369 R07370 R07371 R07372 R07373 R07374
            R07379 R07380 R07381 R07383 R07385 R07387 R07388 R07392
            R07394 R07395 R07398 R07399 R07400 R07401 R07402 R07403
            R07408 R07409 R07413 R07415 R07417 R07418 R07419 R07421
            R07422 R07423 R07430 R07431 R07440 R07441 R07442 R07445
            R07448 R07450 R07452 R07453 R07454 R07455 R07457 R07458
            R07467 R07470 R07474 R07509 R07513 R07515 R07516 R07519
            R07522 R07525 R07526 R07528 R07532 R07536 R07537 R07538
            R07539 R07543 R07582 R07583 R07584 R07597 R07598 R07606
            R07607 R07608 R07612 R07613 R07626 R07627 R07629 R07631
            R07632 R07634 R07638 R07647 R07651 R07662 R07665 R07666
            R07667 R07669 R07670 R07674 R07677 R07680 R07685 R07692
            R07708 R07709 R07710 R07711 R07713 R07714 R07715 R07723
            R07727 R07728 R07734 R07746 R07748 R07752 R07760 R07764
            R07772 R07776 R07777 R07778 R07779 R07780 R07782 R07795
            R07800 R07802 R07805 R07806 R07807 R07808 R07809 R07810
            R07811 R07812 R07813 R07814 R07816 R07817 R07818 R07819
            R07820 R07821 R07822 R07823 R07824 R07825 R07831 R07835
            R07836 R07837 R07854 R07855 R07859 R07860 R07861 R07863
            R07865 R07867 R07871 R07881 R07889 R07893 R07897 R07902
            R07918 R07933 R07935 R07939 R07942 R07946 R07947 R07951
            R07954 R07955 R07956 R07957 R07958 R07959 R07960 R07961
            R07962 R07963 R07964 R07965 R07966 R07967 R07968 R07969
            R07970 R07971 R07972 R07973 R07974 R07975 R07976 R07977
            R07978 R07979 R07980 R07981 R07982 R07983 R07984 R07986
            R08002 R08005 R08008 R08009 R08010 R08014 R08015 R08016
            R08017 R08018 R08019 R08020 R08032 R08037 R08038 R08042
            R08043 R08044 R08045 R08046 R08047 R08053 R08054 R08055
            R08056 R08058 R08060 R08061 R08062 R08063 R08064 R08066
            R08068 R08069 R08070 R08071 R08072 R08073 R08074 R08079
            R08080 R08081 R08082 R08086 R08087 R08093 R08096 R08097
            R08118 R08120 R08121 R08125 R08127 R08144 R08148 R08149
            R08150 R08152 R08153 R08157 R08158 R08159 R08160 R08161
            R08162 R08163 R08168 R08170 R08173 R08174 R08175 R08176
            R08177 R08178 R08179 R08180 R08181 R08182 R08183 R08184
            R08185 R08186 R08187 R08188 R08189 R08190 R08191 R08192
            R08200 R08203 R08204 R08205 R08206 R08207 R08209 R08210
            R08211 R08212 R08220 R08221 R08224 R08225 R08227 R08228
            R08235 R08240 R08243 R08244 R08249 R08251 R08253 R08254
            R08255 R08257 R08258 R08260 R08264 R08265 R08266 R08267
            R08270 R08271 R08273 R08274 R08275 R08280 R08282 R08283
            R08285 R08294 R08295 R08300 R08303 R08304 R08305 R08307
            R08311 R08312 R08313 R08314 R08325 R08326 R08327 R08331
            R08332 R08346 R08347 R08348 R08349 R08350 R08351 R08360
            R08362 R08363 R08364 R08365 R08370 R08374 R08384 R08385
            R08388 R08390 R08391 R08392 R08396 R08403 R08408 R08451
            R08462 R08505 R08517 R08518 R08522 R08523 R08527 R08529
            R08543 R08548 R08555 R08569 R08571 R08587 R08600 R08601
            R08602 R08603 R08604 R08607 R08608 R08610 R08612 R08613
            R08614 R08615 R08619 R08623 R08627 R08631 R08637 R08640
            R08644 R08649 R08650 R08652 R08653 R08654 R08655 R08656
            R08658 R08659 R08660 R08663 R08664 R08665 R08666 R08667
            R08670 R08672 R08673 R08674 R08675 R08678 R08680 R08684
            R08685 R08686 R08689 R08697 R08698 R08701 R08702 R08707
            R08715 R08717 R08718 R08725 R08726 R08727 R08757 R08760
            R08761 R08762 R08764 R08766 R08767 R08768 R08773 R08775
            R08785 R08790 R08796 R08797 R08807 R08808 R08809 R08810
            R08815 R08818 R08820 R08821 R08825 R08826 R08827 R08828
            R08831 R08832 R08834 R08835 R08837 R08838 R08840 R08841
            R08850 R08851 R08852 R08853 R08854 R08855 R08870 R08872
            R08874 R08876 R08895 R08899 R08901 R08908 R08912 R08913
            R08922 R08923 R08925 R08941 R08942 R08943 R08949 R08961
            R08965 R08970 R08974 R08975 R08979 R08981 R08982 R08991
            R08992 R08993 R09038 R09039 R09042 R09048 R09054 R09059
            R09062 R09068 R09074 R09075 R09076 R09077 R09079 R09080
            R09083 R09098 R09099 R09105 R09107 R09122 R09126 R09136
            R09140 R09141 R09148 R09151 R09152 R09157 R09167 R09168
            R09169 R09171 R09174 R09178
PATHWAY     ko00190  Oxidative phosphorylation
            ko00195  Photosynthesis
            ko00710  Carbon fixation in photosynthetic organisms
            ko00740  Riboflavin metabolism
            ko01100  Metabolic pathways
            ko04962  Vasopressin-regulated water reabsorption
            ko04964  Proximal tubule bicarbonate reclamation
            ko04966  Collecting duct acid secretion
            ko04970  Salivary secretion
            ko04971  Gastric acid secretion
            ko04972  Pancreatic secretion
            ko05014  Amyotrophic lateral sclerosis (ALS)
ENZYME      1.1.1.1         1.1.1.22        1.1.1.23        1.1.1.115
            1.1.1.132       1.1.1.136       1.1.1.170       1.1.1.186
            1.1.1.192       1.1.1.203       1.1.1.205       1.1.1.240
            1.1.1.246       1.1.1.270       1.1.1.-         1.1.3.9
            1.1.3.14        1.1.3.17        1.1.3.20        1.1.3.23
            1.1.3.28        1.1.3.29        1.1.3.39        1.1.3.-
            1.1.4.1         1.1.99.8        1.1.-.-         1.2.1.3
            1.2.1.4         1.2.1.5         1.2.1.7         1.2.1.8
            1.2.1.9         1.2.1.15        1.2.1.16        1.2.1.19
            1.2.1.20        1.2.1.21        1.2.1.22        1.2.1.23
            1.2.1.24        1.2.1.26        1.2.1.28        1.2.1.29
            1.2.1.31        1.2.1.32        1.2.1.33        1.2.1.36
            1.2.1.39        1.2.1.40        1.2.1.45        1.2.1.46
            1.2.1.47        1.2.1.48        1.2.1.49        1.2.1.53
            1.2.1.54        1.2.1.60        1.2.1.61        1.2.1.62
            1.2.1.63        1.2.1.64        1.2.1.65        1.2.1.67
            1.2.1.68        1.2.1.69        1.2.1.71        1.2.1.72
            1.2.1.73        1.2.1.74        1.2.1.-         1.2.2.2
            1.2.2.4         1.2.3.1         1.2.3.5         1.2.3.7
            1.2.3.8         1.2.3.9         1.2.3.11        1.2.3.14
            1.2.3.-         1.2.4.-         1.2.7.4         1.2.7.5
            1.2.7.6         1.2.99.2        1.2.99.3        1.2.99.4
            1.2.99.5        1.2.99.6        1.2.99.7        1.2.-.-
            1.3.1.-         1.3.3.3         1.3.3.5         1.3.3.9
            1.3.3.11        1.3.99.8        1.3.99.15       1.3.99.16
            1.3.99.17       1.3.99.18       1.3.99.19       1.3.99.20
            1.3.-.-         1.4.1.1         1.4.1.2         1.4.1.3
            1.4.1.4         1.4.1.5         1.4.1.7         1.4.1.8
            1.4.1.9         1.4.1.10        1.4.1.11        1.4.1.12
            1.4.1.15        1.4.1.16        1.4.1.17        1.4.1.18
            1.4.1.19        1.4.1.20        1.4.1.21        1.4.1.-
            1.4.2.1         1.4.2.-         1.4.3.1         1.4.3.2
            1.4.3.3         1.4.3.4         1.4.3.5         1.4.3.7
            1.4.3.8         1.4.3.10        1.4.3.11        1.4.3.12
            1.4.3.13        1.4.3.14        1.4.3.15        1.4.3.16
            1.4.3.19        1.4.3.20        1.4.3.21        1.4.3.22
            1.4.3.-         1.4.99.1        1.4.99.2        1.4.99.3
            1.4.99.4        1.4.-.-         1.5.1.6         1.5.1.7
            1.5.1.8         1.5.1.9         1.5.1.10        1.5.1.11
            1.5.1.12        1.5.1.16        1.5.1.17        1.5.1.19
            1.5.1.22        1.5.1.23        1.5.1.24        1.5.1.26
            1.5.1.28        1.5.1.-         1.5.3.1         1.5.3.2
            1.5.3.4         1.5.3.5         1.5.3.6         1.5.3.10
            1.5.3.13        1.5.3.15        1.5.3.16        1.5.3.17
            1.5.3.-         1.5.4.1         1.5.8.1         1.5.8.2
            1.5.99.1        1.5.99.2        1.5.99.4        1.5.99.5
            1.5.99.6        1.5.99.8        1.5.99.12       1.6.6.9
            1.7.1.1         1.7.1.2         1.7.1.3         1.7.1.4
            1.7.1.9         1.7.1.10        1.7.1.11        1.7.1.12
            1.7.1.-         1.7.2.1         1.7.2.2         1.7.3.1
            1.7.3.3         1.7.3.4         1.7.3.5         1.7.7.1
            1.7.7.2         1.7.99.1        1.7.99.4        1.7.99.6
            1.7.99.7        1.7.99.8        1.8.1.2         1.8.1.3
            1.8.1.-         1.8.2.1         1.8.3.1         1.8.3.2
            1.8.3.4         1.8.3.5         1.8.4.11        1.8.4.12
            1.8.4.13        1.8.4.14        1.8.7.1         1.8.99.1
            1.8.99.3        1.9.3.1         1.9.6.1         1.10.3.1
            1.10.3.2        1.10.3.3        1.10.3.4        1.10.3.-
            1.10.99.3       1.11.1.1        1.11.1.2        1.11.1.3
            1.11.1.5        1.11.1.6        1.11.1.7        1.11.1.8
            1.11.1.9        1.11.1.10       1.11.1.11       1.11.1.12
            1.11.1.13       1.11.1.14       1.11.1.15       1.11.1.16
            1.11.1.-        1.13.11.2       1.13.11.3       1.13.11.9
            1.13.11.13      1.13.11.18      1.13.11.34      1.13.11.55
            1.13.11.-       1.13.12.1       1.13.12.2       1.13.12.3
            1.13.12.4       1.13.12.9       1.13.12.14      1.13.12.16
            1.13.12.-       1.13.99.1       1.14.11.4       1.14.11.6
            1.14.11.12      1.14.11.14      1.14.11.19      1.14.11.21
            1.14.11.22      1.14.11.23      1.14.11.-       1.14.12.11
            1.14.12.12      1.14.13.1       1.14.13.2       1.14.13.3
            1.14.13.4       1.14.13.5       1.14.13.6       1.14.13.7
            1.14.13.8       1.14.13.9       1.14.13.10      1.14.13.11
            1.14.13.12      1.14.13.13      1.14.13.14      1.14.13.15
            1.14.13.16      1.14.13.17      1.14.13.18      1.14.13.19
            1.14.13.20      1.14.13.21      1.14.13.22      1.14.13.23
            1.14.13.24      1.14.13.25      1.14.13.26      1.14.13.27
            1.14.13.28      1.14.13.29      1.14.13.30      1.14.13.31
            1.14.13.32      1.14.13.33      1.14.13.34      1.14.13.36
            1.14.13.37      1.14.13.38      1.14.13.39      1.14.13.40
            1.14.13.41      1.14.13.42      1.14.13.44      1.14.13.46
            1.14.13.47      1.14.13.48      1.14.13.49      1.14.13.50
            1.14.13.51      1.14.13.52      1.14.13.54      1.14.13.55
            1.14.13.56      1.14.13.57      1.14.13.58      1.14.13.59
            1.14.13.60      1.14.13.61      1.14.13.62      1.14.13.63
            1.14.13.64      1.14.13.66      1.14.13.67      1.14.13.68
            1.14.13.69      1.14.13.70      1.14.13.71      1.14.13.72
            1.14.13.73      1.14.13.74      1.14.13.75      1.14.13.76
            1.14.13.77      1.14.13.78      1.14.13.79      1.14.13.80
            1.14.13.81      1.14.13.82      1.14.13.83      1.14.13.84
            1.14.13.85      1.14.13.86      1.14.13.87      1.14.13.88
            1.14.13.89      1.14.13.90      1.14.13.91      1.14.13.92
            1.14.13.93      1.14.13.94      1.14.13.95      1.14.13.96
            1.14.13.97      1.14.13.98      1.14.13.99      1.14.13.100
            1.14.13.101     1.14.13.102     1.14.13.103     1.14.13.104
            1.14.13.105     1.14.13.106     1.14.13.108     1.14.13.109
            1.14.13.110     1.14.13.-       1.14.14.1       1.14.14.3
            1.14.14.5       1.14.14.-       1.14.15.1       1.14.15.2
            1.14.15.3       1.14.15.4       1.14.15.5       1.14.15.6
            1.14.15.7       1.14.15.-       1.14.16.1       1.14.16.2
            1.14.16.3       1.14.16.4       1.14.16.5       1.14.16.6
            1.14.16.-       1.14.17.1       1.14.17.3       1.14.17.4
            1.14.18.1       1.14.18.2       1.14.18.-       1.14.19.1
            1.14.19.2       1.14.19.3       1.14.19.-       1.14.20.1
            1.14.21.1       1.14.21.2       1.14.21.3       1.14.21.4
            1.14.21.5       1.14.21.6       1.14.21.7       1.14.21.-
            1.14.99.1       1.14.99.3       1.14.99.4       1.14.99.7
            1.14.99.9       1.14.99.10      1.14.99.11      1.14.99.12
            1.14.99.14      1.14.99.15      1.14.99.19      1.14.99.20
            1.14.99.21      1.14.99.22      1.14.99.23      1.14.99.24
            1.14.99.26      1.14.99.27      1.14.99.28      1.14.99.29
            1.14.99.30      1.14.99.31      1.14.99.32      1.14.99.33
            1.14.99.34      1.14.99.35      1.14.99.37      1.14.99.38
            1.14.99.-       1.14.-.-        1.16.1.3        1.16.1.5
            1.16.3.1        1.17.1.1        1.17.1.2        1.17.1.3
            1.17.1.4        1.17.1.5        1.17.3.2        1.17.3.3
            1.17.4.1        1.17.4.2        1.17.5.1        1.17.5.-
            1.17.7.1        1.17.99.1       1.17.99.2       1.17.99.3
            1.17.99.4       1.17.99.5       1.17.-.-        1.18.6.1
            1.19.6.1        1.20.1.1        1.20.4.2        1.20.98.1
            1.21.3.1        1.21.3.2        1.21.3.4        1.21.3.5
            1.21.3.6        1.21.4.2        1.21.4.3        1.21.4.4
            1.97.1.1        1.97.1.9        1.-.-.-         2.1.1.90
            2.1.1.152       2.1.1.-         2.1.2.1         2.1.2.2
            2.1.2.3         2.1.2.7         2.1.2.8         2.1.2.10
            2.1.2.11        2.3.1.74        2.3.1.85        2.3.1.86
            2.3.1.89        2.3.1.94        2.3.1.111       2.3.1.117
            2.3.1.119       2.3.1.159       2.3.1.161       2.3.1.164
            2.3.1.165       2.3.1.170       2.3.1.182       2.3.1.-
            2.3.2.2         2.3.2.-         2.3.3.1         2.3.3.2
            2.3.3.3         2.3.3.4         2.3.3.5         2.3.3.6
            2.3.3.7         2.3.3.9         2.3.3.10        2.3.3.11
            2.3.3.12        2.3.3.13        2.3.3.14        2.3.3.-
            2.4.1.17        2.4.1.139       2.4.2.14        2.5.1.6
            2.5.1.15        2.5.1.18        2.5.1.48        2.5.1.54
            2.5.1.55        2.5.1.56        2.5.1.57        2.5.1.61
            2.5.1.72        2.6.1.13        2.6.1.68        2.6.1.82
            2.6.1.83        2.6.99.2        2.7.9.2         2.7.9.3
            2.7.9.-         2.8.3.-         2.9.1.2         3.1.1.1
            3.1.1.2         3.1.1.3         3.1.1.4         3.1.1.5
            3.1.1.6         3.1.1.7         3.1.1.8         3.1.1.10
            3.1.1.11        3.1.1.13        3.1.1.14        3.1.1.15
            3.1.1.17        3.1.1.19        3.1.1.20        3.1.1.21
            3.1.1.22        3.1.1.23        3.1.1.24        3.1.1.25
            3.1.1.26        3.1.1.27        3.1.1.28        3.1.1.29
            3.1.1.30        3.1.1.31        3.1.1.32        3.1.1.33
            3.1.1.34        3.1.1.35        3.1.1.36        3.1.1.37
            3.1.1.38        3.1.1.39        3.1.1.40        3.1.1.41
            3.1.1.42        3.1.1.43        3.1.1.44        3.1.1.45
            3.1.1.46        3.1.1.47        3.1.1.48        3.1.1.49
            3.1.1.50        3.1.1.51        3.1.1.52        3.1.1.53
            3.1.1.54        3.1.1.55        3.1.1.56        3.1.1.57
            3.1.1.58        3.1.1.59        3.1.1.60        3.1.1.61
            3.1.1.63        3.1.1.64        3.1.1.65        3.1.1.66
            3.1.1.67        3.1.1.68        3.1.1.70        3.1.1.71
            3.1.1.73        3.1.1.74        3.1.1.75        3.1.1.76
            3.1.1.77        3.1.1.78        3.1.1.79        3.1.1.80
            3.1.1.81        3.1.1.82        3.1.1.83        3.1.1.-
            3.1.2.1         3.1.2.2         3.1.2.3         3.1.2.4
            3.1.2.5         3.1.2.6         3.1.2.7         3.1.2.10
            3.1.2.11        3.1.2.12        3.1.2.13        3.1.2.14
            3.1.2.15        3.1.2.16        3.1.2.17        3.1.2.18
            3.1.2.19        3.1.2.20        3.1.2.21        3.1.2.22
            3.1.2.23        3.1.2.25        3.1.2.26        3.1.2.27
            3.1.2.-         3.1.3.1         3.1.3.2         3.1.3.3
            3.1.3.4         3.1.3.5         3.1.3.6         3.1.3.7
            3.1.3.8         3.1.3.9         3.1.3.10        3.1.3.11
            3.1.3.12        3.1.3.13        3.1.3.14        3.1.3.15
            3.1.3.16        3.1.3.17        3.1.3.18        3.1.3.19
            3.1.3.20        3.1.3.21        3.1.3.22        3.1.3.23
            3.1.3.24        3.1.3.25        3.1.3.26        3.1.3.27
            3.1.3.28        3.1.3.29        3.1.3.31        3.1.3.32
            3.1.3.33        3.1.3.34        3.1.3.35        3.1.3.36
            3.1.3.37        3.1.3.38        3.1.3.39        3.1.3.40
            3.1.3.41        3.1.3.42        3.1.3.43        3.1.3.44
            3.1.3.45        3.1.3.46        3.1.3.47        3.1.3.48
            3.1.3.49        3.1.3.50        3.1.3.51        3.1.3.52
            3.1.3.53        3.1.3.54        3.1.3.55        3.1.3.56
            3.1.3.57        3.1.3.58        3.1.3.59        3.1.3.60
            3.1.3.62        3.1.3.63        3.1.3.64        3.1.3.66
            3.1.3.67        3.1.3.68        3.1.3.69        3.1.3.70
            3.1.3.71        3.1.3.72        3.1.3.73        3.1.3.74
            3.1.3.75        3.1.3.76        3.1.3.77        3.1.3.78
            3.1.3.79        3.1.3.-         3.1.4.2         3.1.4.3
            3.1.4.4         3.1.4.11        3.1.4.12        3.1.4.13
            3.1.4.14        3.1.4.15        3.1.4.16        3.1.4.17
            3.1.4.35        3.1.4.37        3.1.4.38        3.1.4.39
            3.1.4.40        3.1.4.41        3.1.4.42        3.1.4.43
            3.1.4.44        3.1.4.45        3.1.4.46        3.1.4.48
            3.1.4.49        3.1.4.50        3.1.4.51        3.1.4.52
            3.1.4.53        3.1.4.-         3.1.5.1         3.1.6.1
            3.1.6.2         3.1.6.3         3.1.6.4         3.1.6.6
            3.1.6.8         3.1.6.9         3.1.6.10        3.1.6.11
            3.1.6.12        3.1.6.13        3.1.6.14        3.1.6.16
            3.1.6.17        3.1.6.18        3.1.7.1         3.1.7.2
            3.1.7.3         3.1.7.4         3.1.7.5         3.1.8.1
            3.1.8.2         3.2.1.1         3.2.1.3         3.2.1.4
            3.2.1.10        3.2.1.14        3.2.1.15        3.2.1.18
            3.2.1.20        3.2.1.21        3.2.1.22        3.2.1.23
            3.2.1.24        3.2.1.25        3.2.1.26        3.2.1.28
            3.2.1.31        3.2.1.33        3.2.1.35        3.2.1.37
            3.2.1.39        3.2.1.42        3.2.1.45        3.2.1.46
            3.2.1.47        3.2.1.48        3.2.1.49        3.2.1.50
            3.2.1.51        3.2.1.52        3.2.1.54        3.2.1.55
            3.2.1.56        3.2.1.58        3.2.1.62        3.2.1.63
            3.2.1.65        3.2.1.66        3.2.1.67        3.2.1.74
            3.2.1.76        3.2.1.77        3.2.1.78        3.2.1.80
            3.2.1.84        3.2.1.85        3.2.1.86        3.2.1.88
            3.2.1.91        3.2.1.93        3.2.1.97        3.2.1.103
            3.2.1.104       3.2.1.105       3.2.1.106       3.2.1.107
            3.2.1.108       3.2.1.112       3.2.1.113       3.2.1.114
            3.2.1.117       3.2.1.118       3.2.1.119       3.2.1.122
            3.2.1.123       3.2.1.125       3.2.1.126       3.2.1.128
            3.2.1.132       3.2.1.134       3.2.1.137       3.2.1.139
            3.2.1.140       3.2.1.144       3.2.1.147       3.2.1.149
            3.2.1.165       3.2.1.-         3.2.2.1         3.2.2.2
            3.2.2.3         3.2.2.4         3.2.2.5         3.2.2.6
            3.2.2.7         3.2.2.8         3.2.2.9         3.2.2.10
            3.2.2.11        3.2.2.12        3.2.2.13        3.2.2.14
            3.2.2.16        3.2.2.19        3.2.2.24        3.2.2.25
            3.2.2.26        3.2.-.-         3.3.1.1         3.3.1.2
            3.3.2.1         3.3.2.2         3.3.2.4         3.3.2.5
            3.3.2.6         3.3.2.7         3.3.2.8         3.3.2.9
            3.3.2.10        3.3.2.11        3.3.2.-         3.4.11.1
            3.4.11.2        3.4.11.5        3.4.11.23       3.4.13.3
            3.4.13.4        3.4.13.5        3.4.13.12       3.4.13.20
            3.4.13.22       3.4.17.8        3.4.-.-         3.5.1.1
            3.5.1.2         3.5.1.3         3.5.1.4         3.5.1.5
            3.5.1.6         3.5.1.7         3.5.1.8         3.5.1.9
            3.5.1.10        3.5.1.11        3.5.1.12        3.5.1.13
            3.5.1.14        3.5.1.15        3.5.1.16        3.5.1.17
            3.5.1.18        3.5.1.19        3.5.1.20        3.5.1.21
            3.5.1.22        3.5.1.23        3.5.1.24        3.5.1.25
            3.5.1.26        3.5.1.27        3.5.1.28        3.5.1.29
            3.5.1.30        3.5.1.31        3.5.1.32        3.5.1.33
            3.5.1.35        3.5.1.36        3.5.1.38        3.5.1.39
            3.5.1.40        3.5.1.41        3.5.1.42        3.5.1.43
            3.5.1.44        3.5.1.46        3.5.1.47        3.5.1.48
            3.5.1.49        3.5.1.50        3.5.1.51        3.5.1.52
            3.5.1.53        3.5.1.54        3.5.1.55        3.5.1.56
            3.5.1.57        3.5.1.58        3.5.1.59        3.5.1.60
            3.5.1.61        3.5.1.62        3.5.1.63        3.5.1.64
            3.5.1.65        3.5.1.66        3.5.1.67        3.5.1.68
            3.5.1.71        3.5.1.72        3.5.1.73        3.5.1.75
            3.5.1.76        3.5.1.77        3.5.1.78        3.5.1.79
            3.5.1.81        3.5.1.82        3.5.1.83        3.5.1.84
            3.5.1.85        3.5.1.86        3.5.1.87        3.5.1.88
            3.5.1.89        3.5.1.90        3.5.1.91        3.5.1.92
            3.5.1.93        3.5.1.94        3.5.1.95        3.5.1.96
            3.5.1.106       3.5.1.107       3.5.1.-         3.5.2.1
            3.5.2.2         3.5.2.3         3.5.2.4         3.5.2.5
            3.5.2.6         3.5.2.7         3.5.2.9         3.5.2.10
            3.5.2.11        3.5.2.12        3.5.2.13        3.5.2.14
            3.5.2.15        3.5.2.16        3.5.2.17        3.5.2.18
            3.5.2.-         3.5.3.1         3.5.3.2         3.5.3.3
            3.5.3.4         3.5.3.5         3.5.3.6         3.5.3.7
            3.5.3.8         3.5.3.9         3.5.3.10        3.5.3.11
            3.5.3.12        3.5.3.13        3.5.3.14        3.5.3.15
            3.5.3.16        3.5.3.17        3.5.3.18        3.5.3.19
            3.5.3.20        3.5.3.21        3.5.3.22        3.5.3.23
            3.5.3.-         3.5.4.1         3.5.4.2         3.5.4.3
            3.5.4.4         3.5.4.5         3.5.4.6         3.5.4.7
            3.5.4.8         3.5.4.9         3.5.4.10        3.5.4.11
            3.5.4.12        3.5.4.13        3.5.4.14        3.5.4.15
            3.5.4.16        3.5.4.17        3.5.4.18        3.5.4.19
            3.5.4.20        3.5.4.21        3.5.4.22        3.5.4.23
            3.5.4.24        3.5.4.25        3.5.4.26        3.5.4.27
            3.5.4.28        3.5.4.29        3.5.4.30        3.5.4.-
            3.5.5.1         3.5.5.2         3.5.5.4         3.5.5.5
            3.5.5.6         3.5.5.7         3.5.5.8         3.5.99.1
            3.5.99.2        3.5.99.3        3.5.99.4        3.5.99.5
            3.5.99.6        3.5.99.7        3.5.99.-        3.5.-.-
            3.6.1.1         3.6.1.2         3.6.1.3         3.6.1.5
            3.6.1.6         3.6.1.7         3.6.1.8         3.6.1.9
            3.6.1.10        3.6.1.11        3.6.1.12        3.6.1.13
            3.6.1.14        3.6.1.15        3.6.1.16        3.6.1.17
            3.6.1.18        3.6.1.19        3.6.1.20        3.6.1.21
            3.6.1.22        3.6.1.23        3.6.1.25        3.6.1.26
            3.6.1.27        3.6.1.28        3.6.1.29        3.6.1.30
            3.6.1.31        3.6.1.39        3.6.1.40        3.6.1.41
            3.6.1.42        3.6.1.43        3.6.1.44        3.6.1.45
            3.6.1.52        3.6.1.-         3.6.2.1         3.6.2.2
            3.6.3.1         3.6.3.2         3.6.3.3         3.6.3.4
            3.6.3.5         3.6.3.6         3.6.3.7         3.6.3.8
            3.6.3.9         3.6.3.10        3.6.3.11        3.6.3.12
            3.6.3.14        3.6.3.15        3.6.3.16        3.6.3.17
            3.6.3.18        3.6.3.19        3.6.3.20        3.6.3.21
            3.6.3.22        3.6.3.23        3.6.3.24        3.6.3.25
            3.6.3.26        3.6.3.27        3.6.3.28        3.6.3.29
            3.6.3.30        3.6.3.31        3.6.3.32        3.6.3.33
            3.6.3.34        3.6.3.35        3.6.3.36        3.6.3.37
            3.6.3.38        3.6.3.39        3.6.3.40        3.6.3.41
            3.6.3.42        3.6.3.43        3.6.3.44        3.6.3.46
            3.6.3.47        3.6.3.48        3.6.3.49        3.6.3.50
            3.6.3.51        3.6.3.52        3.6.3.53        3.6.4.1
            3.6.4.2         3.6.4.3         3.6.4.4         3.6.4.5
            3.6.4.6         3.6.4.7         3.6.4.8         3.6.4.9
            3.6.4.10        3.6.4.11        3.6.5.1         3.6.5.2
            3.6.5.3         3.6.5.4         3.6.5.5         3.6.5.6
            3.7.1.1         3.7.1.2         3.7.1.3         3.7.1.4
            3.7.1.5         3.7.1.6         3.7.1.7         3.7.1.8
            3.7.1.9         3.7.1.10        3.7.1.11        3.7.1.-
            3.8.1.1         3.8.1.2         3.8.1.3         3.8.1.5
            3.8.1.6         3.8.1.7         3.8.1.8         3.8.1.9
            3.8.1.10        3.8.1.11        3.8.1.-         3.9.1.1
            3.10.1.1        3.10.1.2        3.11.1.1        3.11.1.2
            3.11.1.3        3.12.1.1        3.13.1.1        3.13.1.3
            4.1.1.31        4.1.1.39        4.1.1.48        4.1.1.60
            4.1.1.78        4.1.1.-         4.1.2.9         4.1.2.22
            4.1.2.30        4.1.2.34        4.1.2.-         4.1.3.27
            4.1.3.36        4.1.3.-         4.1.99.1        4.1.99.2
            4.2.1.1         4.2.1.2         4.2.1.3         4.2.1.4
            4.2.1.5         4.2.1.6         4.2.1.7         4.2.1.8
            4.2.1.9         4.2.1.10        4.2.1.11        4.2.1.12
            4.2.1.17        4.2.1.18        4.2.1.19        4.2.1.20
            4.2.1.22        4.2.1.24        4.2.1.25        4.2.1.27
            4.2.1.28        4.2.1.30        4.2.1.31        4.2.1.32
            4.2.1.33        4.2.1.34        4.2.1.35        4.2.1.36
            4.2.1.39        4.2.1.40        4.2.1.41        4.2.1.42
            4.2.1.43        4.2.1.44        4.2.1.45        4.2.1.46
            4.2.1.47        4.2.1.48        4.2.1.49        4.2.1.50
            4.2.1.51        4.2.1.52        4.2.1.53        4.2.1.54
            4.2.1.55        4.2.1.56        4.2.1.57        4.2.1.58
            4.2.1.59        4.2.1.60        4.2.1.61        4.2.1.62
            4.2.1.65        4.2.1.66        4.2.1.67        4.2.1.68
            4.2.1.69        4.2.1.70        4.2.1.73        4.2.1.74
            4.2.1.75        4.2.1.76        4.2.1.77        4.2.1.78
            4.2.1.79        4.2.1.80        4.2.1.81        4.2.1.82
            4.2.1.83        4.2.1.84        4.2.1.85        4.2.1.89
            4.2.1.90        4.2.1.91        4.2.1.92        4.2.1.94
            4.2.1.95        4.2.1.96        4.2.1.97        4.2.1.98
            4.2.1.99        4.2.1.100       4.2.1.101       4.2.1.103
            4.2.1.104       4.2.1.105       4.2.1.106       4.2.1.107
            4.2.1.108       4.2.1.109       4.2.1.112       4.2.1.113
            4.2.1.-         4.2.2.2         4.2.2.6         4.2.2.9
            4.2.3.1         4.2.3.2         4.2.3.10        4.2.3.11
            4.2.3.22        4.2.3.25        4.2.3.26        4.2.3.39
            4.2.3.42        4.2.3.-         4.2.-.-         4.3.1.10
            4.3.1.13        4.3.1.15        4.3.1.17        4.3.2.4
            4.3.3.2         4.3.3.3         4.3.3.4         4.3.-.-
            4.4.1.1         4.4.1.2         4.4.1.6         4.4.1.8
            4.4.1.11        4.4.1.13        4.4.1.15        4.4.1.25
            4.4.1.-         4.5.1.2         4.5.1.3         4.5.1.4
            4.6.1.13        4.99.1.5        4.99.1.6        4.99.1.7
            4.-.-.-         5.1.1.11        5.1.3.14        5.3.1.-
            5.4.99.17       6.2.1.-         6.3.1.-         6.3.2.26
            6.3.2.27        6.3.4.2         6.3.4.8         6.3.4.16
            6.3.5.1         6.3.5.2         6.3.5.3         6.3.5.4
            6.3.5.5         6.3.5.6         6.3.5.7         6.3.5.9
            6.3.5.10        6.3.5.-         6.4.1.6         6.4.1.-
            6.4.-.-         6.6.1.1         6.6.1.2
DBLINKS     CAS: 7732-18-5
            PubChem: 3303
            ChEBI: 15377
            PDB-CCD: HOH
            3DMET: B01124
            NIKKAJI: J43.587B
ATOM        1
            1   O0  O    22.1250  -16.2017
BOND        0
///
ENTRY       C00002                      Compound
NAME        ATP;
            Adenosine 5'-triphosphate
FORMULA     C10H16N5O13P3
MASS        506.9957
REMARK      Same as: D08646
REACTION    R00002 R00076 R00085 R00086 R00087 R00088 R00089 R00104
            R00105 R00124 R00126 R00127 R00128 R00129 R00130 R00137
            R00139 R00140 R00141 R00149 R00150 R00156 R00158 R00161
            R00162 R00174 R00177 R00184 R00185 R00189 R00199 R00200
            R00206 R00229 R00235 R00239 R00241 R00251 R00253 R00257
            R00283 R00299 R00315 R00316 R00330 R00331 R00332 R00334
            R00341 R00344 R00352 R00381 R00389 R00390 R00405 R00429
            R00435 R00436 R00480 R00482 R00483 R00497 R00509 R00512
            R00513 R00518 R00529 R00549 R00554 R00570 R00571 R00573
            R00575 R00578 R00616 R00617 R00619 R00686 R00687 R00722
            R00735 R00742 R00756 R00760 R00774 R00847 R00866 R00867
            R00894 R00910 R00912 R00920 R00925 R00942 R00943 R00948
            R00949 R00964 R00979 R00982 R01011 R01021 R01049 R01050
            R01051 R01053 R01059 R01071 R01074 R01075 R01092 R01121
            R01131 R01137 R01150 R01164 R01176 R01182 R01201 R01228
            R01230 R01231 R01256 R01280 R01300 R01322 R01326 R01353
            R01354 R01357 R01395 R01406 R01407 R01417 R01422 R01441
            R01468 R01476 R01490 R01492 R01495 R01504 R01512 R01514
            R01523 R01526 R01541 R01547 R01558 R01567 R01573 R01585
            R01598 R01600 R01616 R01618 R01639 R01654 R01665 R01666
            R01688 R01723 R01737 R01754 R01771 R01786 R01843 R01844
            R01857 R01859 R01881 R01888 R01901 R01902 R01909 R01917
            R01926 R01943 R01954 R01961 R01967 R01980 R01991 R02014
            R02071 R02089 R02090 R02093 R02094 R02098 R02099 R02134
            R02136 R02184 R02194 R02221 R02225 R02226 R02227 R02237
            R02238 R02240 R02245 R02255 R02301 R02303 R02324 R02326
            R02331 R02402 R02404 R02412 R02430 R02439 R02451 R02473
            R02493 R02539 R02575 R02584 R02625 R02626 R02649 R02650
            R02658 R02664 R02699 R02705 R02711 R02718 R02732 R02741
            R02750 R02757 R02758 R02783 R02786 R02788 R02794 R02848
            R02865 R02884 R02903 R02918 R02927 R02929 R02971 R02976
            R02980 R02986 R03005 R03014 R03018 R03035 R03038 R03095
            R03098 R03150 R03157 R03161 R03182 R03187 R03193 R03209
            R03236 R03241 R03245 R03258 R03272 R03274 R03286 R03298
            R03315 R03347 R03361 R03362 R03384 R03387 R03395 R03428
            R03429 R03433 R03449 R03469 R03471 R03473 R03478 R03479
            R03494 R03503 R03516 R03530 R03576 R03595 R03607 R03613
            R03631 R03632 R03646 R03647 R03648 R03650 R03651 R03652
            R03654 R03655 R03656 R03657 R03658 R03659 R03660 R03661
            R03662 R03663 R03664 R03665 R03691 R03744 R03754 R03766
            R03770 R03780 R03785 R03819 R03822 R03840 R03876 R03877
            R03905 R03920 R03932 R03939 R03944 R04002 R04023 R04030
            R04036 R04068 R04126 R04138 R04143 R04144 R04157 R04208
            R04212 R04230 R04235 R04241 R04267 R04274 R04275 R04351
            R04357 R04358 R04369 R04385 R04388 R04391 R04401 R04403
            R04448 R04449 R04463 R04504 R04507 R04509 R04545 R04555
            R04562 R04563 R04573 R04580 R04582 R04589 R04591 R04604
            R04617 R04657 R04730 R04771 R04773 R04779 R04870 R04928
            R04929 R05030 R05185 R05186 R05193 R05197 R05202 R05220
            R05221 R05224 R05225 R05227 R05451 R05452 R05467 R05496
            R05537 R05577 R05578 R05620 R05625 R05626 R05634 R05644
            R05646 R05661 R05668 R05735 R05744 R05795 R05799 R05800
            R05801 R05802 R05803 R05806 R05815 R06176 R06282 R06367
            R06368 R06396 R06409 R06410 R06515 R06529 R06583 R06731
            R06746 R06751 R06769 R06777 R06778 R06836 R06842 R06944
            R06974 R06975 R06976 R07127 R07268 R07279 R07284 R07302
            R07325 R07404 R07414 R07416 R07459 R07640 R07641 R07642
            R07643 R07644 R07646 R07770 R07828 R07887 R08051 R08088
            R08117 R08124 R08154 R08201 R08217 R08218 R08223 R08232
            R08233 R08241 R08242 R08244 R08323 R08352 R08353 R08354
            R08355 R08572 R08576 R08578 R08700 R08733 R08738 R08743
            R08844 R08855 R08872 R08905 R08906 R08924 R08962 R08964
            R08967 R08968 R09047 R09087
PATHWAY     ko00190  Oxidative phosphorylation
            ko00195  Photosynthesis
            ko00230  Purine metabolism
            ko00231  Puromycin biosynthesis
            ko00680  Methane metabolism
            ko00908  Zeatin biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko03070  Bacterial secretion system
            ko04020  Calcium signaling pathway
            ko04080  Neuroactive ligand-receptor interaction
            ko04142  Lysosome
            ko04144  Endocytosis
            ko04930  Type II diabetes mellitus
            ko05012  Parkinson's disease
            ko05410  Hypertrophic cardiomyopathy (HCM)
ENZYME      1.2.1.30        1.2.1.31        1.3.99.15       1.13.12.7
            1.14.99.19 (C)  1.17.4.1 (C)    1.17.4.2        1.17.4.2 (C)
            1.18.6.1        1.18.-.-        1.19.6.1        2.1.2.-
            2.1.3.2 (E)     2.1.3.7 (E)     2.3.3.8         2.4.2.17
            2.5.1.6         2.5.1.17        2.7.1.1         2.7.1.2
            2.7.1.3         2.7.1.4         2.7.1.5         2.7.1.6
            2.7.1.7         2.7.1.8         2.7.1.10        2.7.1.11
            2.7.1.12        2.7.1.13        2.7.1.14        2.7.1.15
            2.7.1.16        2.7.1.17        2.7.1.18        2.7.1.19
            2.7.1.20        2.7.1.21        2.7.1.22        2.7.1.23
            2.7.1.24        2.7.1.25        2.7.1.26        2.7.1.27
            2.7.1.28        2.7.1.29        2.7.1.30        2.7.1.31
            2.7.1.32        2.7.1.33        2.7.1.34        2.7.1.35
            2.7.1.36        2.7.1.39        2.7.1.40        2.7.1.43
            2.7.1.44        2.7.1.45        2.7.1.46        2.7.1.47
            2.7.1.48        2.7.1.49        2.7.1.50        2.7.1.51
            2.7.1.52        2.7.1.53        2.7.1.54        2.7.1.55
            2.7.1.56        2.7.1.58        2.7.1.59        2.7.1.60
            2.7.1.64        2.7.1.65        2.7.1.66        2.7.1.67
            2.7.1.68        2.7.1.71        2.7.1.72        2.7.1.73
            2.7.1.74        2.7.1.76        2.7.1.78        2.7.1.82
            2.7.1.83        2.7.1.84        2.7.1.85        2.7.1.86
            2.7.1.87        2.7.1.88        2.7.1.89        2.7.1.91
            2.7.1.92        2.7.1.93        2.7.1.94        2.7.1.95
            2.7.1.100       2.7.1.101       2.7.1.102       2.7.1.103
            2.7.1.105       2.7.1.107       2.7.1.113       2.7.1.119
            2.7.1.122       2.7.1.127       2.7.1.130       2.7.1.134
            2.7.1.136       2.7.1.137       2.7.1.138       2.7.1.140
            2.7.1.144       2.7.1.145       2.7.1.148       2.7.1.149
            2.7.1.150       2.7.1.151       2.7.1.153       2.7.1.154
            2.7.1.156       2.7.1.157       2.7.1.158       2.7.1.159
            2.7.1.162       2.7.1.164       2.7.1.-         2.7.2.1
            2.7.2.2         2.7.2.3         2.7.2.4         2.7.2.6
            2.7.2.7         2.7.2.8         2.7.2.11        2.7.2.13
            2.7.2.14        2.7.2.15        2.7.2.-         2.7.3.1
            2.7.3.2         2.7.3.3         2.7.3.4         2.7.3.5
            2.7.3.6         2.7.3.7         2.7.3.8         2.7.3.10
            2.7.4.1         2.7.4.2         2.7.4.3         2.7.4.4
            2.7.4.6         2.7.4.7         2.7.4.8         2.7.4.9
            2.7.4.11        2.7.4.12        2.7.4.13        2.7.4.14
            2.7.4.15        2.7.4.16        2.7.4.18        2.7.4.19
            2.7.4.21        2.7.4.22        2.7.4.23        2.7.4.24
            2.7.4.-         2.7.6.1         2.7.6.2         2.7.6.3
            2.7.6.4         2.7.6.5         2.7.7.1         2.7.7.2
            2.7.7.3         2.7.7.4         2.7.7.6         2.7.7.18
            2.7.7.19        2.7.7.25        2.7.7.27        2.7.7.42
            2.7.7.46        2.7.7.47        2.7.7.48        2.7.7.53
            2.7.7.54        2.7.7.55        2.7.7.58        2.7.7.63
            2.7.7.-         2.7.9.1         2.7.9.2         2.7.9.3
            2.7.9.-         2.7.10.1        2.7.10.2        2.7.11.1
            2.7.11.2        2.7.11.3        2.7.11.4        2.7.11.5
            2.7.11.6        2.7.11.7        2.7.11.8        2.7.11.9
            2.7.11.10       2.7.11.11       2.7.11.12       2.7.11.13
            2.7.11.14       2.7.11.15       2.7.11.17       2.7.11.18
            2.7.11.19       2.7.11.21       2.7.11.22       2.7.11.23
            2.7.11.24       2.7.11.25       2.7.11.26       2.7.11.27
            2.7.11.28       2.7.11.29       2.7.11.30       2.7.11.31
            2.7.12.1        2.7.12.2        2.7.13.1        2.7.13.2
            2.8.1.4         3.1.2.4         3.1.11.5 (C)    3.1.21.5 (C)
            3.1.22.5 (I)    3.5.2.9         3.5.2.14        3.5.4.18
            3.6.1.3         3.6.1.5         3.6.1.8         3.6.1.14
            3.6.1.15        3.6.1.17        3.6.3.1         3.6.3.2
            3.6.3.3         3.6.3.4         3.6.3.5         3.6.3.6
            3.6.3.7         3.6.3.8         3.6.3.9         3.6.3.10
            3.6.3.11        3.6.3.12        3.6.3.14        3.6.3.15
            3.6.3.16        3.6.3.17        3.6.3.18        3.6.3.19
            3.6.3.20        3.6.3.21        3.6.3.22        3.6.3.23
            3.6.3.24        3.6.3.25        3.6.3.26        3.6.3.27
            3.6.3.28        3.6.3.29        3.6.3.30        3.6.3.31
            3.6.3.32        3.6.3.33        3.6.3.34        3.6.3.35
            3.6.3.36        3.6.3.37        3.6.3.38        3.6.3.39
            3.6.3.40        3.6.3.41        3.6.3.42        3.6.3.43
            3.6.3.44        3.6.3.46        3.6.3.47        3.6.3.48
            3.6.3.49        3.6.3.50        3.6.3.51        3.6.3.52
            3.6.3.53        3.6.4.1         3.6.4.2         3.6.4.3
            3.6.4.4         3.6.4.5         3.6.4.6         3.6.4.7
            3.6.4.8         3.6.4.9         3.6.4.10        3.6.4.11
            4.1.1.33        4.1.1.42 (C)    4.1.1.49        4.2.1.93
            4.6.1.1         4.6.1.-         5.1.1.11        5.1.3.8 (C)
            5.4.3.6 (C)     6.1.1.1         6.1.1.2         6.1.1.3
            6.1.1.4         6.1.1.5         6.1.1.6         6.1.1.7
            6.1.1.9         6.1.1.10        6.1.1.11        6.1.1.12
            6.1.1.13        6.1.1.14        6.1.1.15        6.1.1.16
            6.1.1.17        6.1.1.18        6.1.1.19        6.1.1.20
            6.1.1.21        6.1.1.22        6.1.1.23        6.1.1.24
            6.1.1.25        6.1.1.26        6.1.1.27        6.2.1.1
            6.2.1.2         6.2.1.3         6.2.1.5         6.2.1.6
            6.2.1.7         6.2.1.8         6.2.1.9         6.2.1.11
            6.2.1.12        6.2.1.13        6.2.1.14        6.2.1.15
            6.2.1.16        6.2.1.17        6.2.1.18        6.2.1.19
            6.2.1.20        6.2.1.22        6.2.1.23        6.2.1.24
            6.2.1.25        6.2.1.26        6.2.1.27        6.2.1.28
            6.2.1.30        6.2.1.31        6.2.1.32        6.2.1.33
            6.2.1.34        6.2.1.-         6.3.1.1         6.3.1.2
            6.3.1.4         6.3.1.5         6.3.1.6         6.3.1.7
            6.3.1.8         6.3.1.9         6.3.1.10        6.3.1.11
            6.3.1.-         6.3.2.1         6.3.2.2         6.3.2.3
            6.3.2.4         6.3.2.5         6.3.2.6         6.3.2.7
            6.3.2.8         6.3.2.9         6.3.2.10        6.3.2.11
            6.3.2.12        6.3.2.13        6.3.2.14        6.3.2.16
            6.3.2.17        6.3.2.18        6.3.2.19        6.3.2.20
            6.3.2.21        6.3.2.22        6.3.2.23        6.3.2.24
            6.3.2.25        6.3.2.26        6.3.2.27        6.3.2.28
            6.3.3.1         6.3.3.2         6.3.3.3         6.3.3.4
            6.3.4.1         6.3.4.2         6.3.4.3         6.3.4.5
            6.3.4.6         6.3.4.7         6.3.4.8         6.3.4.9
            6.3.4.10        6.3.4.11        6.3.4.12        6.3.4.13
            6.3.4.14        6.3.4.15        6.3.4.16        6.3.4.17
            6.3.4.18        6.3.4.-         6.3.5.1         6.3.5.2
            6.3.5.3         6.3.5.4         6.3.5.5         6.3.5.6
            6.3.5.7         6.3.5.9         6.3.5.10        6.3.5.-
            6.4.1.1         6.4.1.2         6.4.1.3         6.4.1.4
            6.4.1.5         6.4.1.6         6.4.1.7         6.5.1.1
            6.5.1.3         6.5.1.4         6.6.1.1         6.6.1.2
DBLINKS     CAS: 56-65-5
            PubChem: 3304
            ChEBI: 15422
            KNApSAcK: C00001491
            PDB-CCD: ATP
            3DMET: B01125
            NIKKAJI: J10.680A
ATOM        31
            1   N4y N    29.4250  -14.6015
            2   C8y C    30.4825  -15.3378
            3   C1y C    28.1393  -15.0165
            4   C8x C    29.9040  -13.2050
            5   C8y C    31.7155  -14.4321
            6   N5x N    30.6227  -16.7578
            7   O2x O    26.9999  -14.1633
            8   C1y C    27.7071  -16.2669
            9   N5x N    31.3532  -13.2108
            10  C8y C    32.9718  -14.9814
            11  C8x C    31.9434  -17.3478
            12  C1y C    25.8897  -14.9580
            13  C1y C    26.3221  -16.2669
            14  O1a O    28.5133  -17.4063
            15  N5x N    33.1353  -16.4655
            16  N1a N    34.0819  -14.1575
            17  C1b C    24.5691  -14.5315
            18  O1a O    25.8780  -17.5874
            19  O2b O    23.5349  -15.4664
            20  P1b P    22.1325  -15.4664
            21  O2c O    20.7361  -15.4664
            22  O1c O    22.1268  -16.8629
            23  O1c O    22.1268  -14.0698
            24  P1b P    19.3394  -15.4605
            25  O2c O    17.9430  -15.4605
            26  O1c O    19.3337  -16.8571
            27  O1c O    19.3337  -14.0581
            28  P1b P    16.5406  -15.4547
            29  O1c O    16.5348  -16.8512
            30  O1c O    15.1441  -15.4430
            31  O1c O    16.5348  -14.0523
BOND        33
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    5   9 1
            32   11  15 1
            33   12  13 1
///
ENTRY       C00003                      Compound
NAME        NAD+;
            NAD;
            Nicotinamide adenine dinucleotide;
            DPN;
            Diphosphopyridine nucleotide;
            Nadide
FORMULA     C21H28N7O14P2
MASS        664.1169
REMARK      Same as: D00002
COMMENT     coenzyme
REACTION    R00023 R00090 R00091 R00092 R00093 R00094 R00095 R00097
            R00099 R00100 R00101 R00102 R00103 R00104 R00112 R00118
            R00137 R00143 R00145 R00189 R00203 R00209 R00214 R00215
            R00228 R00243 R00245 R00257 R00281 R00286 R00300 R00342
            R00365 R00368 R00382 R00384 R00396 R00398 R00402 R00421
            R00445 R00446 R00501 R00519 R00538 R00555 R00562 R00581
            R00604 R00605 R00623 R00624 R00631 R00675 R00688 R00700
            R00703 R00704 R00705 R00707 R00709 R00710 R00713 R00715
            R00717 R00732 R00754 R00758 R00787 R00794 R00812 R00813
            R00818 R00823 R00842 R00868 R00875 R00880 R00892 R00904
            R00906 R00922 R00935 R00936 R00937 R00977 R00994 R01000
            R01033 R01034 R01036 R01061 R01088 R01093 R01094 R01130
            R01142 R01158 R01163 R01171 R01172 R01183 R01202 R01210
            R01211 R01218 R01221 R01246 R01248 R01258 R01277 R01293
            R01296 R01297 R01308 R01333 R01337 R01361 R01370 R01388
            R01403 R01414 R01419 R01426 R01429 R01434 R01446 R01451
            R01465 R01486 R01487 R01505 R01513 R01520 R01524 R01542
            R01574 R01604 R01608 R01629 R01633 R01636 R01644 R01651
            R01681 R01683 R01689 R01698 R01704 R01707 R01728 R01735
            R01738 R01745 R01749 R01752 R01757 R01758 R01763 R01768
            R01773 R01778 R01781 R01793 R01825 R01836 R01837 R01869
            R01872 R01895 R01896 R01903 R01921 R01932 R01933 R01934
            R01937 R01971 R01975 R01981 R01998 R02000 R02032 R02039
            R02047 R02081 R02103 R02123 R02124 R02163 R02196 R02201
            R02207 R02216 R02223 R02229 R02235 R02246 R02252 R02257
            R02258 R02313 R02343 R02344 R02347 R02352 R02354 R02377
            R02383 R02391 R02395 R02401 R02434 R02441 R02450 R02454
            R02455 R02462 R02471 R02476 R02492 R02499 R02514 R02515
            R02527 R02531 R02536 R02544 R02545 R02549 R02553 R02555
            R02559 R02561 R02565 R02580 R02589 R02611 R02618 R02637
            R02640 R02651 R02655 R02678 R02679 R02683 R02695 R02698
            R02703 R02762 R02766 R02792 R02819 R02823 R02830 R02834
            R02840 R02847 R02855 R02878 R02896 R02928 R02935 R02940
            R02941 R02944 R02945 R02946 R02957 R02964 R02968 R02969
            R02988 R02993 R02994 R03012 R03021 R03022 R03023 R03043
            R03048 R03080 R03082 R03088 R03102 R03104 R03119 R03169
            R03171 R03176 R03177 R03191 R03198 R03226 R03251 R03261
            R03278 R03279 R03283 R03290 R03291 R03299 R03300 R03306
            R03310 R03317 R03327 R03336 R03337 R03349 R03369 R03373
            R03381 R03385 R03391 R03396 R03397 R03406 R03431 R03439
            R03447 R03475 R03476 R03497 R03506 R03507 R03543 R03544
            R03559 R03577 R03582 R03584 R03591 R03614 R03630 R03637
            R03643 R03707 R03709 R03732 R03733 R03745 R03759 R03761
            R03763 R03787 R03790 R03792 R03815 R03826 R03863 R03869
            R03882 R03886 R03889 R03913 R03942 R03945 R03947 R03960
            R03963 R03964 R03998 R04046 R04049 R04065 R04066 R04074
            R04088 R04115 R04123 R04130 R04139 R04142 R04151 R04163
            R04176 R04185 R04198 R04200 R04203 R04210 R04228 R04236
            R04263 R04278 R04304 R04307 R04309 R04330 R04339 R04375
            R04412 R04418 R04426 R04429 R04444 R04483 R04501 R04506
            R04517 R04556 R04598 R04600 R04678 R04681 R04687 R04724
            R04737 R04739 R04741 R04743 R04745 R04748 R04805 R04810
            R04812 R04818 R04824 R04829 R04831 R04832 R04834 R04835
            R04837 R04842 R04844 R04845 R04847 R04849 R04862 R04876
            R04880 R04882 R04888 R04891 R04903 R04916 R04955 R04958
            R04961 R04966 R04969 R04996 R05049 R05050 R05051 R05066
            R05119 R05147 R05148 R05154 R05156 R05157 R05158 R05190
            R05217 R05232 R05233 R05234 R05235 R05236 R05239 R05240
            R05241 R05243 R05247 R05261 R05263 R05266 R05271 R05272
            R05273 R05274 R05275 R05281 R05282 R05283 R05286 R05288
            R05290 R05292 R05294 R05305 R05307 R05309 R05310 R05311
            R05312 R05313 R05314 R05315 R05321 R05322 R05347 R05348
            R05349 R05351 R05353 R05354 R05355 R05395 R05397 R05399
            R05414 R05417 R05418 R05422 R05423 R05425 R05426 R05428
            R05429 R05430 R05431 R05434 R05435 R05437 R05439 R05440
            R05442 R05443 R05444 R05446 R05447 R05448 R05449 R05450
            R05487 R05515 R05537 R05571 R05575 R05581 R05582 R05604
            R05607 R05621 R05632 R05643 R05649 R05653 R05654 R05655
            R05665 R05668 R05678 R05679 R05681 R05683 R05685 R05689
            R05690 R05693 R05699 R05700 R05705 R05715 R05724 R05729
            R05730 R05733 R05734 R05746 R05831 R05837 R05843 R05875
            R06117 R06180 R06289 R06357 R06366 R06398 R06406 R06407
            R06408 R06413 R06594 R06621 R06638 R06639 R06640 R06642
            R06646 R06647 R06648 R06782 R06783 R06784 R06785 R06786
            R06787 R06831 R06832 R06847 R06848 R06856 R06857 R06883
            R06884 R06888 R06891 R06894 R06909 R06910 R06914 R06915
            R06916 R06917 R06918 R06919 R06926 R06927 R06928 R06930
            R06931 R06935 R06936 R06937 R06939 R06941 R06945 R06946
            R06947 R06954 R06980 R06983 R07058 R07104 R07105 R07133
            R07134 R07135 R07136 R07141 R07145 R07146 R07148 R07156
            R07164 R07168 R07171 R07188 R07194 R07326 R07327 R07345
            R07349 R07351 R07354 R07358 R07410 R07417 R07428 R07441
            R07477 R07478 R07618 R07658 R07665 R07667 R07675 R07703
            R07704 R07705 R07709 R07765 R07781 R07890 R07894 R07898
            R07936 R07952 R07954 R07955 R07957 R07959 R07961 R07963
            R07965 R07967 R07969 R07971 R07973 R07975 R07985 R08017
            R08018 R08042 R08043 R08044 R08045 R08046 R08047 R08086
            R08087 R08094 R08096 R08100 R08101 R08103 R08104 R08105
            R08108 R08109 R08110 R08111 R08112 R08113 R08140 R08141
            R08198 R08209 R08210 R08214 R08215 R08240 R08281 R08282
            R08306 R08307 R08310 R08382 R08385 R08536 R08544 R08549
            R08550 R08557 R08569 R08590 R08709 R08721 R08723 R08724
            R08728 R08764 R08767 R08846 R08892 R08914 R08916 R08918
            R08919 R08926 R08945 R09069 R09078 R09097 R09129 R09130
            R09132 R09137 R09141 R09148 R09159 R09160 R09162 R09165
            R09183
PATHWAY     ko00190  Oxidative phosphorylation
            ko00760  Nicotinate and nicotinamide metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.1         1.1.1.3         1.1.1.4         1.1.1.6
            1.1.1.7         1.1.1.8         1.1.1.9         1.1.1.11
            1.1.1.12        1.1.1.13        1.1.1.14        1.1.1.15
            1.1.1.16        1.1.1.17        1.1.1.18        1.1.1.21
            1.1.1.22        1.1.1.23        1.1.1.24        1.1.1.26
            1.1.1.27        1.1.1.28        1.1.1.29        1.1.1.30
            1.1.1.31        1.1.1.32        1.1.1.35        1.1.1.37
            1.1.1.38        1.1.1.39        1.1.1.41        1.1.1.43
            1.1.1.45        1.1.1.46        1.1.1.47        1.1.1.48
            1.1.1.50        1.1.1.51        1.1.1.52        1.1.1.53
            1.1.1.56        1.1.1.57        1.1.1.58        1.1.1.59
            1.1.1.60        1.1.1.61        1.1.1.62        1.1.1.63
            1.1.1.66        1.1.1.67        1.1.1.69        1.1.1.71
            1.1.1.72        1.1.1.73        1.1.1.75        1.1.1.76
            1.1.1.77        1.1.1.78        1.1.1.79        1.1.1.81
            1.1.1.83        1.1.1.84        1.1.1.85        1.1.1.87
            1.1.1.88        1.1.1.90        1.1.1.92        1.1.1.93
            1.1.1.94        1.1.1.95        1.1.1.96        1.1.1.98
            1.1.1.99        1.1.1.103       1.1.1.104       1.1.1.105
            1.1.1.106       1.1.1.107       1.1.1.108       1.1.1.110
            1.1.1.111       1.1.1.112       1.1.1.114       1.1.1.116
            1.1.1.117       1.1.1.118       1.1.1.121       1.1.1.122
            1.1.1.125       1.1.1.127       1.1.1.129       1.1.1.130
            1.1.1.131       1.1.1.132       1.1.1.135       1.1.1.136
            1.1.1.137       1.1.1.140       1.1.1.141       1.1.1.143
            1.1.1.144       1.1.1.145       1.1.1.146       1.1.1.147
            1.1.1.148       1.1.1.149       1.1.1.150       1.1.1.152
            1.1.1.154       1.1.1.158       1.1.1.159       1.1.1.161
            1.1.1.163       1.1.1.164       1.1.1.165       1.1.1.166
            1.1.1.167       1.1.1.170       1.1.1.172       1.1.1.173
            1.1.1.174       1.1.1.175       1.1.1.178       1.1.1.181
            1.1.1.185       1.1.1.186       1.1.1.187       1.1.1.190
            1.1.1.192       1.1.1.196       1.1.1.198       1.1.1.199
            1.1.1.202       1.1.1.203       1.1.1.205       1.1.1.209
            1.1.1.211       1.1.1.212       1.1.1.213       1.1.1.218
            1.1.1.221       1.1.1.222       1.1.1.223       1.1.1.226
            1.1.1.227       1.1.1.228       1.1.1.232       1.1.1.233
            1.1.1.237       1.1.1.239       1.1.1.240       1.1.1.241
            1.1.1.244       1.1.1.245       1.1.1.250       1.1.1.251
            1.1.1.254       1.1.1.255       1.1.1.256       1.1.1.257
            1.1.1.258       1.1.1.259       1.1.1.260       1.1.1.261
            1.1.1.262       1.1.1.264       1.1.1.265       1.1.1.268
            1.1.1.269       1.1.1.272       1.1.1.275       1.1.1.281
            1.1.1.282       1.1.1.284       1.1.1.285       1.1.1.286
            1.1.1.288       1.1.1.290       1.1.1.291       1.1.1.294
            1.1.1.295       1.1.1.296       1.1.1.297       1.1.1.303
            1.1.1.304       1.1.1.306       1.1.1.-         1.1.-.-
            1.2.1.2         1.2.1.3         1.2.1.5         1.2.1.8
            1.2.1.10        1.2.1.12        1.2.1.15        1.2.1.16
            1.2.1.18        1.2.1.19        1.2.1.20        1.2.1.21
            1.2.1.22        1.2.1.23        1.2.1.24        1.2.1.25
            1.2.1.27        1.2.1.28        1.2.1.29        1.2.1.31
            1.2.1.32        1.2.1.33        1.2.1.36        1.2.1.39
            1.2.1.40        1.2.1.42        1.2.1.45        1.2.1.46
            1.2.1.47        1.2.1.48        1.2.1.53        1.2.1.54
            1.2.1.57        1.2.1.58        1.2.1.59        1.2.1.60
            1.2.1.61        1.2.1.62        1.2.1.64        1.2.1.65
            1.2.1.67        1.2.1.68        1.2.1.69        1.2.1.71
            1.2.1.72        1.2.1.73        1.2.1.74        1.2.1.-
            1.2.3.9         1.2.4.1         1.2.4.2         1.2.4.-
            1.3.1.1         1.3.1.5         1.3.1.6         1.3.1.7
            1.3.1.9         1.3.1.11        1.3.1.12        1.3.1.14
            1.3.1.18        1.3.1.19        1.3.1.21        1.3.1.24
            1.3.1.25        1.3.1.26        1.3.1.28        1.3.1.29
            1.3.1.31        1.3.1.32        1.3.1.35        1.3.1.41
            1.3.1.43        1.3.1.44        1.3.1.47        1.3.1.48
            1.3.1.49        1.3.1.52        1.3.1.53        1.3.1.56
            1.3.1.58        1.3.1.60        1.3.1.62        1.3.1.64
            1.3.1.65        1.3.1.66        1.3.1.67        1.3.1.68
            1.3.1.74        1.3.1.76        1.3.1.77        1.3.1.79
            1.3.1.-         1.3.99.2        1.4.1.1         1.4.1.2
            1.4.1.3         1.4.1.4         1.4.1.5         1.4.1.7
            1.4.1.8         1.4.1.9         1.4.1.10        1.4.1.11
            1.4.1.12        1.4.1.14        1.4.1.15        1.4.1.18
            1.4.1.19        1.4.1.20        1.4.1.21        1.4.1.-
            1.4.4.2         1.5.1.1         1.5.1.2         1.5.1.3
            1.5.1.7         1.5.1.9         1.5.1.11        1.5.1.12
            1.5.1.15        1.5.1.17        1.5.1.18        1.5.1.20
            1.5.1.21        1.5.1.22        1.5.1.23        1.5.1.25
            1.5.1.26        1.5.1.28        1.5.1.29        1.5.1.34
            1.5.1.-         1.5.99.8        1.6.1.1         1.6.1.2
            1.6.2.2         1.6.2.6         1.6.3.1         1.6.5.2
            1.6.5.3         1.6.5.4         1.6.5.7         1.6.6.9
            1.6.99.3        1.6.99.5        1.7.1.1         1.7.1.2
            1.7.1.4         1.7.1.5         1.7.1.9         1.7.1.10
            1.7.1.12        1.7.1.-         1.7.99.1        1.7.99.7
            1.8.1.3         1.8.1.4         1.8.1.6         1.8.1.7
            1.8.1.8         1.8.1.11        1.8.1.14        1.8.1.15
            1.11.1.1        1.12.1.2        1.13.11.29      1.13.11.30
            1.13.11.-       1.13.12.-       1.14.12.1       1.14.12.3
            1.14.12.4       1.14.12.7       1.14.12.8       1.14.12.9
            1.14.12.10      1.14.12.11      1.14.12.12      1.14.12.13
            1.14.12.14      1.14.12.15      1.14.12.16      1.14.12.17
            1.14.12.18      1.14.12.19      1.14.12.-       1.14.13.1
            1.14.13.3       1.14.13.4       1.14.13.5       1.14.13.6
            1.14.13.10      1.14.13.18      1.14.13.19      1.14.13.24
            1.14.13.25      1.14.13.26      1.14.13.27      1.14.13.29
            1.14.13.33      1.14.13.40      1.14.13.44      1.14.13.61
            1.14.13.62      1.14.13.63      1.14.13.64      1.14.13.69
            1.14.13.72      1.14.13.82      1.14.13.83      1.14.13.90
            1.14.13.-       1.14.14.1       1.14.15.-       1.14.18.1
            1.14.21.6       1.14.99.2       1.14.99.31      1.14.99.32
            1.16.1.2        1.16.1.3        1.16.1.4        1.16.1.7
            1.17.1.1        1.17.1.2        1.17.1.4        1.18.1.1
            1.18.1.3        1.18.1.4        1.20.1.1        1.-.-.-
            2.1.2.10        2.3.1.12        2.3.1.61        2.3.1.86
            2.3.1.119       2.4.2.30        2.4.2.31        2.4.2.36
            2.4.2.37        2.5.1.44 (C)    2.5.1.46        2.7.1.23
            2.7.7.1         2.7.7.18        3.1.3.-         3.2.2.5
            3.2.2.6         3.6.1.9         3.6.1.22        4.1.1.35 (C)
            4.2.1.45 (C)    4.2.1.46 (C)    4.2.1.47 (C)    4.2.1.49 (C)
            4.3.1.12 (C)    4.3.1.22        4.6.1.1 (E)     5.1.3.2 (C)
            5.1.3.10 (C)    5.1.3.12 (C)    5.1.3.20 (C)    5.2.1.6 (C)
            5.3.3.1         5.5.1.3 (C)     5.5.1.4 (C)     6.3.1.5
            6.3.5.1         6.5.1.2
DBLINKS     CAS: 53-84-9
            PubChem: 3305
            ChEBI: 15846
            KNApSAcK: C00007256
            PDB-CCD: NAD NAJ
            3DMET: B01126
            NIKKAJI: J136.554A
ATOM        44
            1   C1y C    25.0600  -20.1600
            2   C1y C    26.4600  -20.1600
            3   C1y C    26.8800  -18.9000
            4   O2x O    25.7600  -18.0600
            5   C1y C    24.6400  -18.9000
            6   O1a O    24.2900  -21.2800
            7   O1a O    27.2300  -21.2800
            8   C1b C    28.1400  -18.4800
            9   N5y N    23.3800  -16.8700 #+
            10  O2b O    29.4700  -18.4800
            11  P1b P    30.8700  -18.4800
            12  O2c O    32.2000  -18.4800
            13  P1b P    33.5300  -18.4800
            14  O2b O    34.8600  -18.4800
            15  O1c O    30.8700  -17.1500
            16  O1c O    33.5300  -17.1500
            17  O1c O    30.8700  -19.8100
            18  O1c O    33.5300  -19.8100
            19  C8x C    24.5700  -16.1700
            20  C8y C    24.5700  -14.8400
            21  C8x C    23.3800  -14.1400
            22  C8x C    22.1900  -14.8400
            23  C8x C    22.1900  -16.1700
            24  C5a C    25.6900  -14.1400
            25  N1a N    26.8800  -14.8400
            26  O5a O    25.6900  -12.8100
            27  C1y C    37.6600  -19.1100
            28  C1y C    38.0800  -20.3700
            29  C1y C    39.4800  -20.3700
            30  C1y C    39.8300  -19.1100
            31  O2x O    38.7800  -18.2700
            32  C1b C    36.2600  -18.4800
            33  N4y N    41.0900  -17.0800
            34  O1a O    37.3100  -21.4900
            35  O1a O    40.2500  -21.4200
            36  C8x C    41.9300  -15.9600
            37  N5x N    41.1600  -14.8400
            38  C8y C    39.8300  -15.2600
            39  C8y C    39.8300  -16.5900
            40  C8y C    38.7100  -14.5600
            41  N5x N    37.4500  -15.2600
            42  C8x C    37.4500  -16.5900
            43  N5x N    38.6400  -17.2900
            44  N1a N    38.7100  -13.2300
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     2   7 1 #Up
            8     3   8 1 #Down
            9     5   9 1 #Down
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   11  15 2
            16   13  16 2
            17   11  17 1
            18   13  18 1
            19    9  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24    9  23 1
            25   20  24 1
            26   24  25 1
            27   24  26 2
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   27  31 1
            33   27  32 1 #Up
            34   14  32 1
            35   30  33 1 #Up
            36   28  34 1 #Down
            37   29  35 1 #Down
            38   33  36 1
            39   36  37 2
            40   37  38 1
            41   38  39 1
            42   33  39 1
            43   38  40 2
            44   40  41 1
            45   41  42 2
            46   42  43 1
            47   39  43 2
            48   40  44 1
///
ENTRY       C00004                      Compound
NAME        NADH;
            DPNH;
            Nicotinamide adenine dinucleotide
FORMULA     C21H29N7O14P2
MASS        665.1248
REACTION    R00023 R00090 R00091 R00092 R00093 R00094 R00095 R00097
            R00099 R00100 R00101 R00105 R00112 R00129 R00143 R00145
            R00203 R00209 R00214 R00215 R00228 R00243 R00245 R00281
            R00286 R00300 R00342 R00365 R00368 R00384 R00396 R00398
            R00402 R00421 R00445 R00446 R00501 R00519 R00538 R00562
            R00581 R00604 R00605 R00623 R00624 R00631 R00675 R00688
            R00700 R00703 R00704 R00705 R00707 R00709 R00710 R00713
            R00715 R00717 R00732 R00754 R00758 R00787 R00794 R00812
            R00813 R00818 R00823 R00842 R00868 R00875 R00880 R00892
            R00904 R00906 R00922 R00935 R00936 R00937 R00977 R00994
            R01000 R01033 R01034 R01036 R01061 R01088 R01093 R01094
            R01130 R01142 R01158 R01163 R01171 R01172 R01183 R01202
            R01210 R01211 R01218 R01221 R01246 R01248 R01258 R01277
            R01293 R01296 R01297 R01308 R01333 R01337 R01361 R01370
            R01388 R01403 R01414 R01419 R01426 R01429 R01434 R01446
            R01451 R01465 R01486 R01487 R01505 R01513 R01520 R01524
            R01542 R01574 R01604 R01608 R01629 R01633 R01636 R01644
            R01651 R01681 R01683 R01689 R01698 R01704 R01707 R01728
            R01735 R01738 R01745 R01749 R01752 R01757 R01758 R01763
            R01768 R01773 R01778 R01781 R01793 R01825 R01836 R01837
            R01869 R01872 R01895 R01896 R01903 R01921 R01932 R01933
            R01934 R01937 R01971 R01975 R01981 R01998 R02000 R02032
            R02039 R02047 R02081 R02103 R02123 R02124 R02163 R02196
            R02201 R02207 R02216 R02223 R02229 R02235 R02246 R02252
            R02257 R02258 R02313 R02343 R02344 R02347 R02352 R02354
            R02377 R02383 R02391 R02395 R02401 R02434 R02441 R02450
            R02454 R02455 R02462 R02471 R02476 R02492 R02499 R02514
            R02515 R02527 R02531 R02536 R02544 R02545 R02549 R02553
            R02555 R02559 R02561 R02565 R02580 R02589 R02611 R02618
            R02637 R02640 R02651 R02655 R02678 R02679 R02683 R02695
            R02698 R02703 R02762 R02766 R02792 R02819 R02823 R02830
            R02834 R02840 R02847 R02855 R02878 R02896 R02928 R02935
            R02940 R02941 R02944 R02945 R02946 R02957 R02964 R02968
            R02969 R02988 R02993 R02994 R03012 R03021 R03022 R03023
            R03043 R03048 R03080 R03082 R03088 R03102 R03104 R03119
            R03169 R03171 R03176 R03177 R03191 R03198 R03226 R03251
            R03261 R03278 R03279 R03283 R03290 R03291 R03299 R03300
            R03306 R03310 R03317 R03327 R03336 R03337 R03349 R03369
            R03373 R03381 R03385 R03391 R03396 R03397 R03406 R03431
            R03439 R03475 R03476 R03497 R03506 R03507 R03543 R03544
            R03559 R03577 R03582 R03584 R03591 R03614 R03630 R03637
            R03643 R03707 R03709 R03732 R03733 R03745 R03759 R03761
            R03763 R03787 R03790 R03792 R03815 R03826 R03863 R03869
            R03882 R03886 R03889 R03913 R03942 R03945 R03947 R03960
            R03963 R03964 R03998 R04046 R04049 R04065 R04066 R04088
            R04115 R04123 R04130 R04139 R04142 R04151 R04163 R04185
            R04198 R04200 R04203 R04210 R04228 R04236 R04263 R04278
            R04304 R04307 R04309 R04330 R04339 R04375 R04412 R04418
            R04426 R04429 R04444 R04483 R04501 R04506 R04517 R04556
            R04598 R04600 R04678 R04681 R04687 R04724 R04737 R04739
            R04741 R04743 R04745 R04748 R04805 R04810 R04812 R04818
            R04824 R04829 R04831 R04832 R04834 R04835 R04837 R04842
            R04844 R04845 R04847 R04849 R04862 R04876 R04880 R04882
            R04888 R04891 R04903 R04916 R04955 R04958 R04961 R04966
            R04969 R04996 R05049 R05050 R05051 R05066 R05119 R05147
            R05148 R05154 R05156 R05157 R05158 R05190 R05217 R05232
            R05233 R05234 R05235 R05236 R05239 R05240 R05241 R05243
            R05247 R05261 R05263 R05266 R05271 R05272 R05273 R05274
            R05275 R05281 R05282 R05283 R05286 R05288 R05290 R05292
            R05294 R05305 R05307 R05309 R05310 R05311 R05312 R05313
            R05314 R05315 R05321 R05322 R05347 R05348 R05349 R05351
            R05353 R05354 R05355 R05395 R05397 R05399 R05414 R05417
            R05418 R05422 R05423 R05425 R05426 R05428 R05429 R05430
            R05431 R05434 R05435 R05437 R05439 R05440 R05442 R05443
            R05444 R05446 R05447 R05448 R05449 R05450 R05487 R05515
            R05537 R05571 R05575 R05581 R05582 R05604 R05607 R05621
            R05632 R05643 R05649 R05653 R05654 R05655 R05665 R05668
            R05678 R05679 R05681 R05683 R05685 R05689 R05690 R05693
            R05699 R05700 R05705 R05715 R05724 R05729 R05730 R05733
            R05734 R05746 R05831 R05837 R05843 R05875 R06117 R06180
            R06289 R06357 R06366 R06398 R06406 R06407 R06408 R06413
            R06594 R06621 R06638 R06639 R06640 R06642 R06646 R06647
            R06648 R06782 R06783 R06784 R06785 R06786 R06787 R06831
            R06832 R06847 R06848 R06856 R06857 R06883 R06884 R06888
            R06891 R06894 R06909 R06910 R06914 R06915 R06916 R06917
            R06918 R06919 R06926 R06927 R06928 R06930 R06931 R06935
            R06936 R06937 R06939 R06941 R06945 R06946 R06947 R06954
            R06980 R06983 R07058 R07104 R07105 R07133 R07134 R07135
            R07136 R07141 R07145 R07146 R07148 R07156 R07164 R07168
            R07171 R07188 R07194 R07326 R07327 R07345 R07349 R07351
            R07354 R07358 R07410 R07417 R07428 R07441 R07477 R07478
            R07618 R07658 R07665 R07667 R07675 R07703 R07704 R07705
            R07709 R07765 R07781 R07890 R07894 R07898 R07936 R07952
            R07954 R07955 R07957 R07959 R07961 R07963 R07965 R07967
            R07969 R07971 R07973 R07975 R07985 R08017 R08018 R08042
            R08043 R08044 R08045 R08046 R08047 R08086 R08087 R08094
            R08096 R08100 R08101 R08103 R08104 R08105 R08108 R08109
            R08110 R08111 R08112 R08113 R08140 R08141 R08198 R08209
            R08210 R08214 R08215 R08240 R08281 R08282 R08306 R08307
            R08310 R08382 R08385 R08536 R08544 R08549 R08550 R08557
            R08569 R08590 R08709 R08721 R08723 R08724 R08728 R08764
            R08767 R08846 R08892 R08914 R08916 R08918 R08919 R08926
            R08945 R09069 R09078 R09097 R09129 R09130 R09132 R09137
            R09141 R09148 R09159 R09160 R09162 R09165 R09183
PATHWAY     ko00190  Oxidative phosphorylation
            ko01100  Metabolic pathways
            ko04020  Calcium signaling pathway
ENZYME      1.1.1.1         1.1.1.3         1.1.1.4         1.1.1.6
            1.1.1.7         1.1.1.8         1.1.1.9         1.1.1.11
            1.1.1.12        1.1.1.13        1.1.1.14        1.1.1.15
            1.1.1.16        1.1.1.17        1.1.1.18        1.1.1.21
            1.1.1.22        1.1.1.23        1.1.1.24        1.1.1.26
            1.1.1.27        1.1.1.28        1.1.1.29        1.1.1.30
            1.1.1.31        1.1.1.32        1.1.1.35        1.1.1.37
            1.1.1.38        1.1.1.39        1.1.1.41        1.1.1.43
            1.1.1.45        1.1.1.46        1.1.1.47        1.1.1.48
            1.1.1.50        1.1.1.51        1.1.1.52        1.1.1.53
            1.1.1.56        1.1.1.57        1.1.1.58        1.1.1.59
            1.1.1.60        1.1.1.61        1.1.1.62        1.1.1.63
            1.1.1.66        1.1.1.67        1.1.1.69        1.1.1.71
            1.1.1.72        1.1.1.73        1.1.1.75        1.1.1.76
            1.1.1.77        1.1.1.78        1.1.1.79        1.1.1.81
            1.1.1.83        1.1.1.84        1.1.1.85        1.1.1.87
            1.1.1.88        1.1.1.90        1.1.1.92        1.1.1.93
            1.1.1.94        1.1.1.95        1.1.1.96        1.1.1.98
            1.1.1.99        1.1.1.103       1.1.1.104       1.1.1.105
            1.1.1.106       1.1.1.107       1.1.1.108       1.1.1.110
            1.1.1.111       1.1.1.112       1.1.1.114       1.1.1.116
            1.1.1.117       1.1.1.118       1.1.1.121       1.1.1.122
            1.1.1.125       1.1.1.127       1.1.1.129       1.1.1.130
            1.1.1.131       1.1.1.132       1.1.1.135       1.1.1.136
            1.1.1.137       1.1.1.140       1.1.1.141       1.1.1.143
            1.1.1.144       1.1.1.145       1.1.1.146       1.1.1.147
            1.1.1.148       1.1.1.149       1.1.1.150       1.1.1.152
            1.1.1.154       1.1.1.158       1.1.1.159       1.1.1.161
            1.1.1.163       1.1.1.164       1.1.1.165       1.1.1.166
            1.1.1.167       1.1.1.170       1.1.1.172       1.1.1.173
            1.1.1.174       1.1.1.175       1.1.1.178       1.1.1.181
            1.1.1.185       1.1.1.186       1.1.1.187       1.1.1.190
            1.1.1.192       1.1.1.196       1.1.1.198       1.1.1.199
            1.1.1.202       1.1.1.203       1.1.1.205       1.1.1.209
            1.1.1.211       1.1.1.212       1.1.1.213       1.1.1.218
            1.1.1.221       1.1.1.222       1.1.1.223       1.1.1.226
            1.1.1.227       1.1.1.228       1.1.1.232       1.1.1.233
            1.1.1.237       1.1.1.239       1.1.1.240       1.1.1.241
            1.1.1.244       1.1.1.245       1.1.1.250       1.1.1.251
            1.1.1.254       1.1.1.255       1.1.1.256       1.1.1.257
            1.1.1.258       1.1.1.259       1.1.1.260       1.1.1.261
            1.1.1.262       1.1.1.264       1.1.1.265       1.1.1.268
            1.1.1.269       1.1.1.272       1.1.1.275       1.1.1.281
            1.1.1.282       1.1.1.284       1.1.1.285       1.1.1.286
            1.1.1.288       1.1.1.290       1.1.1.291       1.1.1.294
            1.1.1.295       1.1.1.296       1.1.1.297       1.1.1.303
            1.1.1.304       1.1.1.306       1.1.1.-         1.1.-.-
            1.2.1.2         1.2.1.3         1.2.1.5         1.2.1.8
            1.2.1.10        1.2.1.12        1.2.1.15        1.2.1.16
            1.2.1.18        1.2.1.19        1.2.1.20        1.2.1.21
            1.2.1.22        1.2.1.23        1.2.1.24        1.2.1.25
            1.2.1.27        1.2.1.28        1.2.1.29        1.2.1.31
            1.2.1.32        1.2.1.33        1.2.1.36        1.2.1.39
            1.2.1.40        1.2.1.42        1.2.1.45        1.2.1.46
            1.2.1.47        1.2.1.48        1.2.1.53        1.2.1.54
            1.2.1.57        1.2.1.58        1.2.1.59        1.2.1.60
            1.2.1.61        1.2.1.62        1.2.1.64        1.2.1.65
            1.2.1.67        1.2.1.68        1.2.1.69        1.2.1.71
            1.2.1.72        1.2.1.73        1.2.1.74        1.2.1.-
            1.2.3.9         1.2.4.1         1.2.4.2         1.2.4.-
            1.3.1.1         1.3.1.5         1.3.1.6         1.3.1.7
            1.3.1.9         1.3.1.11        1.3.1.12        1.3.1.14
            1.3.1.18        1.3.1.19        1.3.1.21        1.3.1.24
            1.3.1.25        1.3.1.26        1.3.1.28        1.3.1.29
            1.3.1.31        1.3.1.32        1.3.1.35        1.3.1.41
            1.3.1.43        1.3.1.44        1.3.1.47        1.3.1.48
            1.3.1.49        1.3.1.52        1.3.1.53        1.3.1.56
            1.3.1.58        1.3.1.60        1.3.1.62        1.3.1.64
            1.3.1.65        1.3.1.66        1.3.1.67        1.3.1.68
            1.3.1.74        1.3.1.76        1.3.1.77        1.3.1.79
            1.3.1.-         1.3.99.2        1.4.1.1         1.4.1.2
            1.4.1.3         1.4.1.4         1.4.1.5         1.4.1.7
            1.4.1.8         1.4.1.9         1.4.1.10        1.4.1.11
            1.4.1.12        1.4.1.14        1.4.1.15        1.4.1.18
            1.4.1.19        1.4.1.20        1.4.1.21        1.4.1.-
            1.4.4.2         1.5.1.1         1.5.1.2         1.5.1.3
            1.5.1.7         1.5.1.9         1.5.1.11        1.5.1.12
            1.5.1.15        1.5.1.17        1.5.1.18        1.5.1.20
            1.5.1.21        1.5.1.22        1.5.1.23        1.5.1.25
            1.5.1.26        1.5.1.28        1.5.1.29        1.5.1.34
            1.5.1.-         1.5.99.8        1.6.1.1         1.6.1.2
            1.6.2.2         1.6.2.6         1.6.3.1         1.6.5.2
            1.6.5.3         1.6.5.4         1.6.5.7         1.6.6.9
            1.6.99.3        1.6.99.5        1.7.1.1         1.7.1.2
            1.7.1.4         1.7.1.5         1.7.1.9         1.7.1.10
            1.7.1.12        1.7.1.-         1.7.99.1        1.7.99.7
            1.8.1.3         1.8.1.4         1.8.1.6         1.8.1.7
            1.8.1.8         1.8.1.11        1.8.1.14        1.8.1.15
            1.11.1.1        1.12.1.2        1.13.11.20 (C)  1.13.11.29
            1.13.11.30      1.13.11.-       1.13.12.-       1.14.12.1
            1.14.12.3       1.14.12.4       1.14.12.7       1.14.12.8
            1.14.12.9       1.14.12.10      1.14.12.11      1.14.12.12
            1.14.12.13      1.14.12.14      1.14.12.15      1.14.12.16
            1.14.12.17      1.14.12.18      1.14.12.19      1.14.12.-
            1.14.13.1       1.14.13.3       1.14.13.4       1.14.13.5
            1.14.13.6       1.14.13.10      1.14.13.18      1.14.13.19
            1.14.13.24      1.14.13.25      1.14.13.26      1.14.13.27
            1.14.13.29      1.14.13.33      1.14.13.40      1.14.13.44
            1.14.13.61      1.14.13.62      1.14.13.63      1.14.13.64
            1.14.13.69      1.14.13.72      1.14.13.82      1.14.13.83
            1.14.13.90      1.14.13.-       1.14.14.1       1.14.15.-
            1.14.18.1       1.14.21.6       1.14.99.2       1.14.99.3 (C)
            1.14.99.9 (C)   1.14.99.31      1.14.99.32      1.16.1.2
            1.16.1.3        1.16.1.4        1.16.1.7        1.17.1.1
            1.17.1.2        1.17.1.4        1.18.1.1        1.18.1.3
            1.18.1.4        1.20.1.1        1.-.-.-         2.1.2.10
            2.3.1.12        2.3.1.61        2.3.1.86        2.3.1.119
            2.5.1.46        2.7.1.86        3.1.2.18 (I)    3.1.2.19 (I)
            4.2.1.93        4.3.1.22        5.2.1.6 (C)     5.3.3.1
DBLINKS     CAS: 58-68-4
            PubChem: 3306
            ChEBI: 16908
            KNApSAcK: C00019343
            PDB-CCD: NAI
            3DMET: B01127
            NIKKAJI: J213.546I
ATOM        44
            1   N4y N    31.4354  -15.6994
            2   C8y C    30.1607  -15.2991
            3   C1y C    30.7466  -17.9407
            4   C8x C    32.2050  -14.6094
            5   C8y C    30.1484  -13.9630
            6   N5x N    28.9907  -15.9827
            7   O2x O    29.6384  -17.1404
            8   C1y C    30.3403  -19.1970
            9   N5x N    31.4170  -13.5442
            10  C8y C    28.9783  -13.2855
            11  C8x C    27.8146  -15.3300
            12  C1y C    28.5546  -17.9161
            13  C1y C    28.9794  -19.1970
            14  O1a O    31.1346  -20.2808
            15  N5x N    27.8085  -13.9691
            16  N1a N    28.9723  -11.9494
            17  C1b C    27.2922  -17.5222
            18  O1a O    28.2098  -20.2808
            19  O2b O    26.2145  -17.4729
            20  P1b P    24.7675  -17.4666
            21  O2c O    22.9571  -17.4729
            22  O1c O    24.7675  -19.0308
            23  O1c O    24.7675  -15.9703
            24  P1b P    21.2821  -17.4666
            25  O2b O    19.8412  -17.4789
            26  O1c O    21.2884  -18.9631
            27  O1c O    21.2821  -15.9641
            28  C1b C    18.5135  -17.5306
            29  C1y C    17.2635  -17.9677
            30  O2x O    16.1488  -17.2288
            31  C1y C    16.9124  -19.3347
            32  C1y C    15.0713  -18.0663
            33  C1y C    15.5270  -19.3656
            34  O1a O    17.7069  -20.3899
            35  N1y N    13.7473  -16.7730
            36  O1a O    14.7695  -20.4185
            37  C2x C    14.7757  -16.0157
            38  C2x C    12.4666  -16.0711
            39  C2y C    14.7818  -14.6671
            40  C2x C    12.4480  -14.8087
            41  C1x C    13.5811  -14.0698
            42  C5a C    15.8965  -13.9282
            43  N1a N    15.8965  -12.7397
            44  O5a O    17.0972  -14.5317
BOND        48
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   29  28 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1 #Up
            36   35  37 1
            37   35  38 1
            38   37  39 2
            39   38  40 2
            40   39  41 1
            41   39  42 1
            42   42  43 1
            43   42  44 2
            44    5   9 1
            45   11  15 1
            46   12  13 1
            47   32  33 1
            48   40  41 1
///
ENTRY       C00005                      Compound
NAME        NADPH;
            TPNH;
            Reduced nicotinamide adenine dinucleotide phosphate
FORMULA     C21H30N7O17P3
MASS        745.0911
REACTION    R00105 R00106 R00107 R00108 R00109 R00111 R00112 R00113
            R00114 R00115 R00134 R00146 R00205 R00210 R00216 R00248
            R00264 R00265 R00267 R00282 R00301 R00343 R00385 R00387
            R00448 R00452 R00465 R00468 R00557 R00558 R00563 R00625
            R00634 R00666 R00676 R00706 R00708 R00711 R00714 R00716
            R00730 R00733 R00740 R00744 R00746 R00789 R00796 R00814
            R00815 R00825 R00828 R00834 R00835 R00844 R00845 R00858
            R00870 R00871 R00900 R00918 R00919 R00939 R00940 R00941
            R00978 R00980 R01039 R01041 R01058 R01063 R01079 R01095
            R01096 R01097 R01134 R01143 R01173 R01195 R01212 R01220
            R01224 R01249 R01251 R01260 R01278 R01294 R01295 R01298
            R01299 R01338 R01371 R01392 R01404 R01415 R01420 R01430
            R01431 R01452 R01453 R01456 R01457 R01463 R01481 R01488
            R01490 R01521 R01525 R01528 R01543 R01550 R01575 R01584
            R01607 R01615 R01628 R01630 R01694 R01708 R01720 R01730
            R01739 R01740 R01747 R01750 R01759 R01775 R01779 R01787
            R01794 R01812 R01813 R01817 R01835 R01838 R01866 R01899
            R01904 R01938 R01941 R01960 R01976 R01977 R01986 R02002
            R02016 R02034 R02063 R02082 R02177 R02178 R02193 R02203
            R02208 R02209 R02210 R02219 R02220 R02224 R02231 R02236
            R02247 R02253 R02254 R02259 R02260 R02291 R02315 R02339
            R02349 R02353 R02355 R02356 R02364 R02393 R02413 R02417
            R02442 R02443 R02449 R02456 R02463 R02468 R02469 R02470
            R02472 R02477 R02498 R02506 R02516 R02517 R02518 R02528
            R02537 R02548 R02554 R02562 R02566 R02577 R02581 R02593
            R02609 R02610 R02620 R02639 R02680 R02684 R02697 R02708
            R02736 R02742 R02755 R02756 R02767 R02776 R02777 R02793
            R02799 R02800 R02807 R02820 R02829 R02832 R02836 R02841
            R02856 R02872 R02874 R02892 R02893 R02906 R02915 R02936
            R02954 R02975 R02978 R02983 R02989 R02995 R02999 R03006
            R03044 R03051 R03054 R03089 R03090 R03103 R03114 R03123
            R03124 R03125 R03155 R03183 R03192 R03203 R03227 R03234
            R03264 R03281 R03292 R03293 R03302 R03313 R03322 R03325
            R03338 R03339 R03344 R03357 R03386 R03388 R03392 R03398
            R03399 R03401 R03403 R03407 R03408 R03440 R03443 R03452
            R03458 R03463 R03495 R03498 R03520 R03545 R03555 R03556
            R03557 R03560 R03562 R03566 R03568 R03572 R03581 R03583
            R03585 R03586 R03592 R03596 R03608 R03610 R03615 R03636
            R03638 R03639 R03667 R03689 R03712 R03713 R03716 R03753
            R03764 R03776 R03821 R03827 R03834 R03842 R03845 R03848
            R03850 R03856 R03860 R03864 R03866 R03879 R03883 R03900
            R03914 R03918 R03930 R03962 R03982 R03989 R03997 R03999
            R04047 R04059 R04060 R04099 R04105 R04106 R04109 R04136
            R04186 R04199 R04201 R04229 R04256 R04264 R04265 R04279
            R04285 R04303 R04306 R04310 R04319 R04328 R04340 R04342
            R04344 R04360 R04370 R04387 R04390 R04400 R04419 R04430
            R04439 R04440 R04445 R04453 R04460 R04518 R04523 R04533
            R04534 R04536 R04543 R04552 R04557 R04566 R04570 R04599
            R04601 R04623 R04670 R04675 R04682 R04688 R04690 R04694
            R04695 R04696 R04697 R04699 R04700 R04702 R04708 R04725
            R04753 R04758 R04789 R04790 R04806 R04807 R04817 R04819
            R04823 R04825 R04826 R04830 R04833 R04836 R04838 R04840
            R04843 R04846 R04853 R04883 R04889 R04892 R04901 R04902
            R04910 R04917 R04919 R04940 R04953 R04956 R04959 R04962
            R04964 R04967 R04970 R04980 R04984 R04987 R04989 R05038
            R05068 R05099 R05102 R05124 R05150 R05182 R05188 R05189
            R05190 R05210 R05215 R05231 R05244 R05249 R05250 R05258
            R05262 R05264 R05276 R05289 R05291 R05293 R05308 R05350
            R05396 R05400 R05401 R05432 R05433 R05436 R05438 R05441
            R05459 R05460 R05462 R05463 R05471 R05488 R05526 R05576
            R05622 R05639 R05640 R05641 R05663 R05664 R05680 R05682
            R05684 R05686 R05687 R05688 R05691 R05692 R05694 R05701
            R05702 R05703 R05706 R05707 R05711 R05713 R05714 R05716
            R05725 R05727 R05728 R05731 R05732 R05736 R05737 R05738
            R05741 R05812 R05823 R05827 R05828 R05832 R05833 R05847
            R05848 R05855 R05866 R05874 R05877 R05878 R05879 R05884
            R06119 R06126 R06146 R06166 R06223 R06265 R06266 R06267
            R06272 R06286 R06290 R06291 R06292 R06293 R06294 R06295
            R06296 R06297 R06308 R06309 R06351 R06354 R06400 R06417
            R06429 R06430 R06434 R06436 R06448 R06449 R06454 R06458
            R06459 R06462 R06463 R06464 R06465 R06467 R06468 R06470
            R06472 R06473 R06474 R06475 R06480 R06481 R06482 R06483
            R06525 R06526 R06532 R06533 R06537 R06538 R06541 R06542
            R06543 R06557 R06559 R06560 R06561 R06562 R06563 R06568
            R06569 R06570 R06571 R06572 R06573 R06582 R06585 R06606
            R06607 R06610 R06615 R06622 R06629 R06734 R06792 R06843
            R06846 R06851 R06890 R06892 R06896 R06985 R07000 R07001
            R07015 R07016 R07020 R07021 R07022 R07041 R07046 R07048
            R07050 R07051 R07052 R07054 R07055 R07056 R07060 R07066
            R07068 R07075 R07079 R07080 R07081 R07085 R07087 R07088
            R07089 R07090 R07098 R07099 R07107 R07112 R07132 R07137
            R07138 R07139 R07140 R07142 R07143 R07144 R07147 R07149
            R07150 R07162 R07165 R07169 R07172 R07175 R07181 R07191
            R07192 R07193 R07195 R07196 R07197 R07198 R07199 R07200
            R07201 R07202 R07203 R07204 R07205 R07206 R07207 R07208
            R07209 R07215 R07216 R07217 R07219 R07241 R07251 R07253
            R07328 R07346 R07350 R07352 R07355 R07356 R07357 R07359
            R07369 R07370 R07371 R07372 R07373 R07403 R07407 R07418
            R07421 R07422 R07423 R07429 R07430 R07437 R07440 R07442
            R07445 R07447 R07452 R07453 R07454 R07483 R07488 R07493
            R07494 R07495 R07498 R07499 R07505 R07506 R07507 R07509
            R07605 R07666 R07676 R07710 R07711 R07714 R07715 R07727
            R07728 R07746 R07747 R07748 R07751 R07752 R07759 R07761
            R07763 R07776 R07777 R07778 R07779 R07836 R07837 R07939
            R07956 R07958 R07960 R07962 R07964 R07966 R07968 R07970
            R07972 R07974 R07976 R07998 R07999 R08002 R08014 R08015
            R08016 R08019 R08032 R08059 R08083 R08084 R08085 R08148
            R08160 R08168 R08194 R08203 R08204 R08205 R08206 R08207
            R08208 R08226 R08266 R08267 R08270 R08271 R08274 R08275
            R08283 R08285 R08294 R08303 R08304 R08312 R08313 R08325
            R08326 R08327 R08356 R08357 R08379 R08380 R08383 R08390
            R08391 R08392 R08442 R08492 R08494 R08499 R08505 R08510
            R08539 R08551 R08558 R08561 R08562 R08563 R08573 R08604
            R08607 R08649 R08651 R08652 R08653 R08655 R08656 R08659
            R08663 R08664 R08665 R08666 R08670 R08672 R08673 R08674
            R08675 R08684 R08685 R08705 R08710 R08711 R08725 R08726
            R08727 R08754 R08755 R08756 R08760 R08761 R08768 R08775
            R08790 R08815 R08838 R08851 R08852 R08853 R08854 R08861
            R08878 R08879 R08880 R08912 R08913 R08915 R08917 R08921
            R08922 R08923 R08925 R08935 R08943 R08954 R08955 R08957
            R08958 R08959 R08960 R08961 R08963 R08980 R09032 R09042
            R09057 R09058 R09070 R09079 R09080 R09122 R09131 R09133
            R09138
PATHWAY     ko00195  Photosynthesis
            ko00480  Glutathione metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.1         1.1.1.2         1.1.1.3         1.1.1.10
            1.1.1.19        1.1.1.20        1.1.1.21        1.1.1.25
            1.1.1.33        1.1.1.34        1.1.1.36        1.1.1.40
            1.1.1.42        1.1.1.43        1.1.1.44        1.1.1.47
            1.1.1.48        1.1.1.49        1.1.1.50        1.1.1.51
            1.1.1.54        1.1.1.55        1.1.1.60        1.1.1.62
            1.1.1.64        1.1.1.65        1.1.1.69        1.1.1.71
            1.1.1.72        1.1.1.79        1.1.1.80        1.1.1.81
            1.1.1.82        1.1.1.86        1.1.1.91        1.1.1.92
            1.1.1.94        1.1.1.97        1.1.1.100       1.1.1.101
            1.1.1.102       1.1.1.104       1.1.1.111       1.1.1.112
            1.1.1.113       1.1.1.115       1.1.1.117       1.1.1.119
            1.1.1.120       1.1.1.123       1.1.1.124       1.1.1.126
            1.1.1.128       1.1.1.130       1.1.1.131       1.1.1.133
            1.1.1.134       1.1.1.135       1.1.1.137       1.1.1.138
            1.1.1.142       1.1.1.145       1.1.1.146       1.1.1.147
            1.1.1.148       1.1.1.149       1.1.1.151       1.1.1.153
            1.1.1.154       1.1.1.156       1.1.1.157       1.1.1.158
            1.1.1.160       1.1.1.162       1.1.1.168       1.1.1.169
            1.1.1.170       1.1.1.176       1.1.1.177       1.1.1.179
            1.1.1.181       1.1.1.183       1.1.1.184       1.1.1.185
            1.1.1.186       1.1.1.187       1.1.1.188       1.1.1.189
            1.1.1.191       1.1.1.193       1.1.1.194       1.1.1.195
            1.1.1.196       1.1.1.197       1.1.1.200       1.1.1.201
            1.1.1.206       1.1.1.207       1.1.1.208       1.1.1.209
            1.1.1.210       1.1.1.213       1.1.1.214       1.1.1.215
            1.1.1.216       1.1.1.217       1.1.1.218       1.1.1.219
            1.1.1.220       1.1.1.222       1.1.1.224       1.1.1.225
            1.1.1.229       1.1.1.230       1.1.1.231       1.1.1.232
            1.1.1.234       1.1.1.235       1.1.1.236       1.1.1.237
            1.1.1.238       1.1.1.243       1.1.1.246       1.1.1.247
            1.1.1.248       1.1.1.252       1.1.1.256       1.1.1.261
            1.1.1.263       1.1.1.264       1.1.1.265       1.1.1.266
            1.1.1.267       1.1.1.270       1.1.1.271       1.1.1.272
            1.1.1.273       1.1.1.274       1.1.1.276       1.1.1.277
            1.1.1.278       1.1.1.279       1.1.1.280       1.1.1.281
            1.1.1.282       1.1.1.283       1.1.1.284       1.1.1.285
            1.1.1.287       1.1.1.289       1.1.1.292       1.1.1.294
            1.1.1.295       1.1.1.-         1.2.1.3         1.2.1.4
            1.2.1.5         1.2.1.7         1.2.1.8         1.2.1.9
            1.2.1.11        1.2.1.13        1.2.1.15        1.2.1.16
            1.2.1.17        1.2.1.18        1.2.1.26        1.2.1.30
            1.2.1.31        1.2.1.38        1.2.1.41        1.2.1.43
            1.2.1.44        1.2.1.45        1.2.1.49        1.2.1.50
            1.2.1.51        1.2.1.52        1.2.1.57        1.2.1.59
            1.2.1.63        1.2.1.68        1.2.1.70        1.2.1.-
            1.3.1.2         1.3.1.3         1.3.1.4         1.3.1.5
            1.3.1.8         1.3.1.10        1.3.1.13        1.3.1.15
            1.3.1.16        1.3.1.17        1.3.1.20        1.3.1.21
            1.3.1.22        1.3.1.24        1.3.1.26        1.3.1.27
            1.3.1.30        1.3.1.32        1.3.1.33        1.3.1.34
            1.3.1.36        1.3.1.37        1.3.1.38        1.3.1.39
            1.3.1.40        1.3.1.42        1.3.1.45        1.3.1.46
            1.3.1.47        1.3.1.48        1.3.1.51        1.3.1.54
            1.3.1.57        1.3.1.63        1.3.1.67        1.3.1.69
            1.3.1.70        1.3.1.71        1.3.1.72        1.3.1.73
            1.3.1.74        1.3.1.75        1.3.1.77        1.3.1.78
            1.3.1.79        1.3.1.80        1.3.1.82        1.3.1.83
            1.3.1.-         1.3.3.9         1.3.99.6        1.3.99.-
            1.4.1.1         1.4.1.2         1.4.1.3         1.4.1.4
            1.4.1.5         1.4.1.7         1.4.1.8         1.4.1.9
            1.4.1.10        1.4.1.12        1.4.1.13        1.4.1.15
            1.4.1.16        1.4.1.17        1.4.1.19        1.4.1.20
            1.4.1.21        1.5.1.1         1.5.1.2         1.5.1.3
            1.5.1.5         1.5.1.6         1.5.1.8         1.5.1.10
            1.5.1.12        1.5.1.16        1.5.1.19        1.5.1.20
            1.5.1.21        1.5.1.24        1.5.1.25        1.5.1.27
            1.5.1.29        1.5.1.30        1.5.1.31        1.5.1.32
            1.5.1.33        1.5.1.34        1.5.1.-         1.6.1.1
            1.6.1.2         1.6.2.4         1.6.2.5         1.6.2.6
            1.6.3.1         1.6.5.2         1.6.5.5         1.6.5.6
            1.6.99.1        1.6.99.6        1.7.1.2         1.7.1.3
            1.7.1.4         1.7.1.6         1.7.1.7         1.7.1.9
            1.7.1.11        1.7.1.12        1.7.1.13        1.7.1.-
            1.8.1.2         1.8.1.5         1.8.1.7         1.8.1.8
            1.8.1.9         1.8.1.10        1.8.1.12        1.8.1.13
            1.8.1.14        1.8.1.15        1.8.1.-         1.10.1.1
            1.11.1.2        1.12.1.2        1.13.11.20 (C)  1.13.11.29
            1.13.11.30      1.13.11.-       1.13.12.14      1.13.12.-
            1.14.12.1       1.14.12.4       1.14.12.5       1.14.12.10
            1.14.12.17      1.14.12.18      1.14.12.20      1.14.12.-
            1.14.13.2       1.14.13.7       1.14.13.8       1.14.13.9
            1.14.13.11      1.14.13.12      1.14.13.13      1.14.13.14
            1.14.13.15      1.14.13.16      1.14.13.17      1.14.13.18
            1.14.13.19      1.14.13.20      1.14.13.21      1.14.13.22
            1.14.13.23      1.14.13.25      1.14.13.27      1.14.13.28
            1.14.13.30      1.14.13.31      1.14.13.32      1.14.13.33
            1.14.13.34      1.14.13.35      1.14.13.36      1.14.13.37
            1.14.13.38      1.14.13.39      1.14.13.40      1.14.13.41
            1.14.13.42      1.14.13.43      1.14.13.46      1.14.13.47
            1.14.13.48      1.14.13.49      1.14.13.50      1.14.13.51
            1.14.13.52      1.14.13.54      1.14.13.55      1.14.13.56
            1.14.13.57      1.14.13.58      1.14.13.59      1.14.13.60
            1.14.13.63      1.14.13.64      1.14.13.66      1.14.13.67
            1.14.13.68      1.14.13.70      1.14.13.71      1.14.13.72
            1.14.13.73      1.14.13.74      1.14.13.75      1.14.13.76
            1.14.13.77      1.14.13.78      1.14.13.79      1.14.13.80
            1.14.13.81      1.14.13.84      1.14.13.85      1.14.13.86
            1.14.13.87      1.14.13.88      1.14.13.89      1.14.13.90
            1.14.13.91      1.14.13.92      1.14.13.93      1.14.13.94
            1.14.13.95      1.14.13.96      1.14.13.97      1.14.13.98
            1.14.13.99      1.14.13.100     1.14.13.101     1.14.13.102
            1.14.13.103     1.14.13.104     1.14.13.105     1.14.13.106
            1.14.13.108     1.14.13.109     1.14.13.110     1.14.13.-
            1.14.14.1       1.14.15.3       1.14.16.-       1.14.21.1
            1.14.21.2       1.14.21.3       1.14.21.4       1.14.21.5
            1.14.21.6       1.14.21.7       1.14.21.-       1.14.99.2
            1.14.99.3 (C)   1.14.99.7       1.14.99.9       1.14.99.9 (C)
            1.14.99.10      1.14.99.31      1.14.99.32      1.14.99.34
            1.14.-.-        1.16.1.1        1.16.1.5        1.16.1.6
            1.16.1.8        1.17.1.1        1.17.1.2        1.17.1.3
            1.17.1.5        1.18.1.2        1.18.1.4        1.-.-.-
            2.1.1.147       2.3.1.74        2.3.1.85        2.3.1.86
            2.3.1.94        2.3.1.111       2.3.1.119       2.3.1.161
            2.3.1.165       2.3.1.170       2.5.1.21        2.7.1.86
            4.1.1.-         4.1.2.30        4.2.1.-         5.3.3.1
DBLINKS     CAS: 2646-71-1
            PubChem: 3307
            ChEBI: 16474
            KNApSAcK: C00019545
            PDB-CCD: NDP
            3DMET: B01128
            NIKKAJI: J208.978E
ATOM        48
            1   C1y C    45.6720  -22.9148
            2   N4y N    46.0143  -20.6899
            3   C1y C    45.2747  -24.1557
            4   O2x O    44.5777  -22.1203
            5   C8y C    44.7428  -20.2924
            6   C8x C    46.7783  -19.6078
            7   C1y C    43.9237  -24.1557
            8   O2b O    46.0570  -25.2315
            9   C1y C    43.5020  -22.8903
            10  C8y C    44.7366  -18.9598
            11  N5x N    43.5874  -20.9709
            12  N5x N    45.9960  -18.5503
            13  O1a O    43.1595  -25.2377
            14  P1b P    46.0510  -27.0532
            15  C1b C    42.2489  -22.4991
            16  C8y C    43.5691  -18.2934
            17  C8x C    42.4139  -20.3231
            18  O1c O    46.0632  -28.6487
            19  O1c O    47.4202  -27.0594
            20  O1c O    44.7244  -27.0532
            21  O2b O    41.1730  -22.4504
            22  N5x N    42.4139  -18.9721
            23  N1a N    43.5629  -16.9609
            24  P1b P    39.7364  -22.4441
            25  O2c O    37.9454  -22.4441
            26  O1c O    39.7364  -23.9969
            27  O1c O    39.7426  -20.9525
            28  P1b P    36.2825  -22.4441
            29  O2b O    34.8461  -22.4504
            30  O1c O    36.2887  -23.9295
            31  O1c O    36.2825  -20.9525
            32  C1b C    33.4646  -22.4381
            33  C1y C    32.2175  -22.8721
            34  O2x O    31.1172  -22.1385
            35  C1y C    31.8752  -24.2290
            36  C1y C    30.0475  -22.9699
            37  C1y C    30.4937  -24.2536
            38  O1a O    32.6577  -25.2071
            39  N1y N    28.7272  -21.6861
            40  O1a O    29.7479  -25.2989
            41  C2x C    29.7479  -20.9342
            42  C2x C    27.4555  -20.9892
            43  C2y C    29.7541  -19.5956
            44  C2x C    27.4433  -19.7361
            45  C1x C    28.5682  -18.9965
            46  C5a C    30.8667  -18.8620
            47  N1a N    30.8605  -17.6822
            48  O5a O    32.0524  -19.4609
BOND        52
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 2
            17   14  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   33  32 1 #Down
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Up
            38   36  39 1 #Down
            39   37  40 1 #Up
            40   39  41 1
            41   39  42 1
            42   41  43 2
            43   42  44 2
            44   43  45 1
            45   43  46 1
            46   46  47 1
            47   46  48 2
            48    7   9 1
            49   10  12 1
            50   17  22 1
            51   36  37 1
            52   44  45 1
///
ENTRY       C00006                      Compound
NAME        NADP+;
            NADP;
            Nicotinamide adenine dinucleotide phosphate;
            beta-Nicotinamide adenine dinucleotide phosphate;
            TPN;
            Triphosphopyridine nucleotide
FORMULA     C21H29N7O17P3
MASS        744.0833
REACTION    R00104 R00106 R00107 R00108 R00109 R00111 R00112 R00113
            R00114 R00115 R00118 R00119 R00134 R00146 R00205 R00210
            R00216 R00248 R00264 R00265 R00267 R00282 R00301 R00343
            R00385 R00387 R00448 R00452 R00465 R00468 R00557 R00558
            R00563 R00625 R00634 R00666 R00676 R00706 R00708 R00711
            R00714 R00716 R00730 R00733 R00740 R00744 R00746 R00789
            R00796 R00814 R00815 R00825 R00828 R00834 R00835 R00844
            R00845 R00858 R00870 R00871 R00900 R00918 R00919 R00939
            R00940 R00941 R00978 R00980 R01039 R01041 R01058 R01063
            R01079 R01095 R01096 R01097 R01134 R01143 R01173 R01195
            R01212 R01220 R01224 R01249 R01251 R01260 R01278 R01294
            R01295 R01298 R01299 R01338 R01371 R01392 R01404 R01415
            R01420 R01430 R01431 R01452 R01453 R01456 R01457 R01463
            R01481 R01488 R01490 R01521 R01525 R01528 R01543 R01550
            R01575 R01584 R01607 R01615 R01628 R01630 R01694 R01708
            R01720 R01730 R01739 R01740 R01747 R01750 R01759 R01775
            R01779 R01787 R01794 R01812 R01813 R01817 R01835 R01838
            R01866 R01899 R01904 R01938 R01941 R01960 R01976 R01977
            R01986 R02002 R02016 R02034 R02063 R02082 R02177 R02178
            R02193 R02203 R02208 R02209 R02210 R02219 R02220 R02224
            R02231 R02236 R02247 R02253 R02254 R02259 R02260 R02291
            R02315 R02339 R02349 R02353 R02355 R02356 R02364 R02393
            R02413 R02417 R02442 R02443 R02449 R02456 R02463 R02468
            R02469 R02470 R02472 R02477 R02498 R02506 R02516 R02517
            R02518 R02528 R02537 R02548 R02554 R02562 R02566 R02577
            R02581 R02593 R02609 R02610 R02620 R02639 R02680 R02684
            R02697 R02708 R02736 R02742 R02755 R02756 R02767 R02776
            R02777 R02793 R02799 R02800 R02807 R02820 R02829 R02832
            R02836 R02841 R02856 R02872 R02874 R02892 R02893 R02906
            R02915 R02936 R02954 R02975 R02978 R02983 R02989 R02995
            R02999 R03006 R03044 R03051 R03054 R03089 R03090 R03103
            R03114 R03123 R03124 R03125 R03155 R03183 R03192 R03203
            R03227 R03234 R03264 R03281 R03292 R03293 R03302 R03313
            R03322 R03325 R03338 R03339 R03344 R03357 R03386 R03388
            R03392 R03398 R03399 R03401 R03403 R03407 R03408 R03440
            R03443 R03452 R03458 R03463 R03495 R03498 R03520 R03545
            R03555 R03556 R03557 R03560 R03562 R03566 R03568 R03572
            R03581 R03583 R03585 R03586 R03592 R03596 R03608 R03610
            R03615 R03636 R03638 R03639 R03667 R03689 R03712 R03713
            R03716 R03753 R03764 R03776 R03821 R03827 R03834 R03842
            R03845 R03848 R03850 R03856 R03860 R03864 R03866 R03879
            R03883 R03900 R03914 R03918 R03930 R03962 R03982 R03989
            R03997 R03999 R04047 R04059 R04060 R04099 R04105 R04106
            R04109 R04136 R04186 R04199 R04201 R04229 R04256 R04264
            R04265 R04279 R04285 R04303 R04306 R04310 R04319 R04328
            R04340 R04342 R04344 R04360 R04370 R04387 R04390 R04400
            R04419 R04430 R04439 R04440 R04445 R04453 R04460 R04518
            R04523 R04533 R04534 R04536 R04543 R04552 R04557 R04566
            R04570 R04599 R04601 R04623 R04670 R04675 R04682 R04688
            R04690 R04694 R04695 R04696 R04697 R04699 R04700 R04702
            R04708 R04725 R04753 R04758 R04789 R04790 R04806 R04807
            R04817 R04819 R04823 R04825 R04826 R04830 R04833 R04836
            R04838 R04840 R04843 R04846 R04853 R04883 R04889 R04892
            R04901 R04902 R04910 R04917 R04919 R04940 R04953 R04956
            R04959 R04962 R04964 R04967 R04970 R04980 R04984 R04987
            R04989 R05038 R05068 R05099 R05102 R05124 R05150 R05182
            R05188 R05189 R05190 R05210 R05215 R05231 R05244 R05249
            R05250 R05258 R05262 R05264 R05276 R05289 R05291 R05293
            R05308 R05350 R05396 R05400 R05401 R05432 R05433 R05436
            R05438 R05441 R05459 R05460 R05462 R05463 R05471 R05488
            R05526 R05576 R05622 R05639 R05640 R05641 R05663 R05664
            R05680 R05682 R05684 R05686 R05687 R05688 R05691 R05692
            R05694 R05701 R05702 R05703 R05706 R05707 R05711 R05713
            R05714 R05716 R05725 R05727 R05728 R05731 R05732 R05736
            R05737 R05738 R05741 R05812 R05823 R05827 R05828 R05832
            R05833 R05847 R05848 R05855 R05866 R05874 R05877 R05878
            R05879 R05884 R06119 R06126 R06146 R06166 R06223 R06265
            R06266 R06267 R06272 R06286 R06290 R06291 R06292 R06293
            R06294 R06295 R06296 R06297 R06308 R06309 R06351 R06354
            R06400 R06417 R06429 R06430 R06434 R06436 R06448 R06449
            R06454 R06458 R06459 R06462 R06463 R06464 R06465 R06467
            R06468 R06470 R06472 R06473 R06474 R06475 R06480 R06481
            R06482 R06483 R06525 R06526 R06532 R06533 R06537 R06538
            R06541 R06542 R06543 R06557 R06559 R06560 R06561 R06562
            R06563 R06568 R06569 R06570 R06571 R06572 R06573 R06582
            R06585 R06606 R06607 R06610 R06615 R06622 R06629 R06734
            R06792 R06843 R06846 R06851 R06890 R06892 R06896 R06985
            R07000 R07001 R07015 R07016 R07020 R07021 R07022 R07041
            R07046 R07048 R07050 R07051 R07052 R07054 R07055 R07056
            R07060 R07066 R07068 R07075 R07079 R07080 R07081 R07085
            R07087 R07088 R07089 R07090 R07098 R07099 R07107 R07112
            R07132 R07137 R07138 R07139 R07140 R07142 R07143 R07144
            R07147 R07149 R07150 R07162 R07165 R07169 R07172 R07175
            R07181 R07191 R07192 R07193 R07195 R07196 R07197 R07198
            R07199 R07200 R07201 R07202 R07203 R07204 R07205 R07206
            R07207 R07208 R07209 R07215 R07216 R07217 R07219 R07241
            R07251 R07253 R07328 R07346 R07350 R07352 R07355 R07356
            R07357 R07359 R07369 R07370 R07371 R07372 R07373 R07403
            R07407 R07418 R07421 R07422 R07423 R07429 R07430 R07437
            R07440 R07442 R07445 R07447 R07452 R07453 R07454 R07483
            R07488 R07493 R07494 R07495 R07498 R07499 R07505 R07506
            R07507 R07509 R07605 R07666 R07676 R07710 R07711 R07714
            R07715 R07727 R07728 R07746 R07747 R07748 R07751 R07752
            R07759 R07761 R07763 R07776 R07777 R07778 R07779 R07836
            R07837 R07939 R07956 R07958 R07960 R07962 R07964 R07966
            R07968 R07970 R07972 R07974 R07976 R07998 R07999 R08002
            R08014 R08015 R08016 R08019 R08032 R08059 R08083 R08084
            R08085 R08148 R08160 R08168 R08194 R08203 R08204 R08205
            R08206 R08207 R08208 R08226 R08266 R08267 R08270 R08271
            R08274 R08275 R08283 R08285 R08294 R08303 R08304 R08312
            R08313 R08325 R08326 R08327 R08356 R08357 R08379 R08380
            R08383 R08390 R08391 R08392 R08442 R08492 R08494 R08499
            R08505 R08510 R08539 R08551 R08558 R08561 R08562 R08563
            R08573 R08604 R08607 R08649 R08651 R08652 R08653 R08655
            R08656 R08659 R08663 R08664 R08665 R08666 R08670 R08672
            R08673 R08674 R08675 R08684 R08685 R08705 R08710 R08711
            R08725 R08726 R08727 R08754 R08755 R08756 R08760 R08761
            R08768 R08775 R08790 R08815 R08838 R08851 R08852 R08853
            R08854 R08861 R08878 R08879 R08880 R08912 R08913 R08915
            R08917 R08921 R08922 R08923 R08925 R08935 R08943 R08954
            R08955 R08957 R08958 R08959 R08960 R08961 R08963 R08980
            R09032 R09042 R09057 R09058 R09070 R09079 R09080 R09122
            R09131 R09133 R09138
PATHWAY     ko00195  Photosynthesis
            ko00480  Glutathione metabolism
            ko00760  Nicotinate and nicotinamide metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.1         1.1.1.2         1.1.1.3         1.1.1.10
            1.1.1.19        1.1.1.20        1.1.1.21        1.1.1.25
            1.1.1.33        1.1.1.34        1.1.1.36        1.1.1.40
            1.1.1.42        1.1.1.43        1.1.1.44        1.1.1.47
            1.1.1.48        1.1.1.49        1.1.1.50        1.1.1.51
            1.1.1.54        1.1.1.55        1.1.1.60        1.1.1.62
            1.1.1.64        1.1.1.65        1.1.1.69        1.1.1.71
            1.1.1.72        1.1.1.79        1.1.1.80        1.1.1.81
            1.1.1.82        1.1.1.86        1.1.1.91        1.1.1.92
            1.1.1.94        1.1.1.97        1.1.1.100       1.1.1.101
            1.1.1.102       1.1.1.104       1.1.1.111       1.1.1.112
            1.1.1.113       1.1.1.115       1.1.1.117       1.1.1.119
            1.1.1.120       1.1.1.123       1.1.1.124       1.1.1.126
            1.1.1.128       1.1.1.130       1.1.1.131       1.1.1.133
            1.1.1.134       1.1.1.135       1.1.1.137       1.1.1.138
            1.1.1.142       1.1.1.145       1.1.1.146       1.1.1.147
            1.1.1.148       1.1.1.149       1.1.1.151       1.1.1.153
            1.1.1.154       1.1.1.156       1.1.1.157       1.1.1.158
            1.1.1.160       1.1.1.162       1.1.1.168       1.1.1.169
            1.1.1.170       1.1.1.176       1.1.1.177       1.1.1.179
            1.1.1.181       1.1.1.183       1.1.1.184       1.1.1.185
            1.1.1.186       1.1.1.187       1.1.1.188       1.1.1.189
            1.1.1.191       1.1.1.193       1.1.1.194       1.1.1.195
            1.1.1.196       1.1.1.197       1.1.1.200       1.1.1.201
            1.1.1.206       1.1.1.207       1.1.1.208       1.1.1.209
            1.1.1.210       1.1.1.213       1.1.1.214       1.1.1.215
            1.1.1.216       1.1.1.217       1.1.1.218       1.1.1.219
            1.1.1.220       1.1.1.222       1.1.1.224       1.1.1.225
            1.1.1.229       1.1.1.230       1.1.1.231       1.1.1.232
            1.1.1.234       1.1.1.235       1.1.1.236       1.1.1.237
            1.1.1.238       1.1.1.243       1.1.1.246       1.1.1.247
            1.1.1.248       1.1.1.252       1.1.1.256       1.1.1.261
            1.1.1.263       1.1.1.264       1.1.1.265       1.1.1.266
            1.1.1.267       1.1.1.270       1.1.1.271       1.1.1.272
            1.1.1.273       1.1.1.274       1.1.1.276       1.1.1.277
            1.1.1.278       1.1.1.279       1.1.1.280       1.1.1.281
            1.1.1.282       1.1.1.283       1.1.1.284       1.1.1.285
            1.1.1.287       1.1.1.289       1.1.1.292       1.1.1.294
            1.1.1.295       1.1.1.-         1.2.1.3         1.2.1.4
            1.2.1.5         1.2.1.7         1.2.1.8         1.2.1.9
            1.2.1.11        1.2.1.13        1.2.1.15        1.2.1.16
            1.2.1.17        1.2.1.18        1.2.1.26        1.2.1.30
            1.2.1.31        1.2.1.38        1.2.1.41        1.2.1.43
            1.2.1.44        1.2.1.45        1.2.1.49        1.2.1.50
            1.2.1.51        1.2.1.52        1.2.1.57        1.2.1.59
            1.2.1.63        1.2.1.68        1.2.1.70        1.2.1.-
            1.3.1.2         1.3.1.3         1.3.1.4         1.3.1.5
            1.3.1.8         1.3.1.10        1.3.1.13        1.3.1.15
            1.3.1.16        1.3.1.17        1.3.1.20        1.3.1.21
            1.3.1.22        1.3.1.24        1.3.1.26        1.3.1.27
            1.3.1.30        1.3.1.32        1.3.1.33        1.3.1.34
            1.3.1.36        1.3.1.37        1.3.1.38        1.3.1.39
            1.3.1.40        1.3.1.42        1.3.1.45        1.3.1.46
            1.3.1.47        1.3.1.48        1.3.1.51        1.3.1.54
            1.3.1.57        1.3.1.63        1.3.1.67        1.3.1.69
            1.3.1.70        1.3.1.71        1.3.1.72        1.3.1.73
            1.3.1.74        1.3.1.75        1.3.1.77        1.3.1.78
            1.3.1.79        1.3.1.80        1.3.1.82        1.3.1.83
            1.3.1.-         1.3.3.9         1.3.99.6        1.3.99.-
            1.4.1.1         1.4.1.2         1.4.1.3         1.4.1.4
            1.4.1.5         1.4.1.7         1.4.1.8         1.4.1.9
            1.4.1.10        1.4.1.12        1.4.1.13        1.4.1.15
            1.4.1.16        1.4.1.17        1.4.1.19        1.4.1.20
            1.4.1.21        1.5.1.1         1.5.1.2         1.5.1.3
            1.5.1.5         1.5.1.6         1.5.1.8         1.5.1.10
            1.5.1.12        1.5.1.16        1.5.1.19        1.5.1.20
            1.5.1.21        1.5.1.24        1.5.1.25        1.5.1.27
            1.5.1.29        1.5.1.30        1.5.1.31        1.5.1.32
            1.5.1.33        1.5.1.34        1.5.1.-         1.6.1.1
            1.6.1.2         1.6.2.4         1.6.2.5         1.6.2.6
            1.6.3.1         1.6.5.2         1.6.5.5         1.6.5.6
            1.6.99.1        1.6.99.6        1.7.1.2         1.7.1.3
            1.7.1.4         1.7.1.6         1.7.1.7         1.7.1.9
            1.7.1.11        1.7.1.12        1.7.1.13        1.7.1.-
            1.8.1.2         1.8.1.5         1.8.1.7         1.8.1.8
            1.8.1.9         1.8.1.10        1.8.1.12        1.8.1.13
            1.8.1.14        1.8.1.15        1.8.1.-         1.10.1.1
            1.11.1.2        1.12.1.2        1.13.11.29      1.13.11.30
            1.13.11.-       1.13.12.14      1.13.12.-       1.14.12.1
            1.14.12.4       1.14.12.5       1.14.12.10      1.14.12.17
            1.14.12.18      1.14.12.20      1.14.12.-       1.14.13.2
            1.14.13.7       1.14.13.8       1.14.13.9       1.14.13.11
            1.14.13.12      1.14.13.13      1.14.13.14      1.14.13.15
            1.14.13.16      1.14.13.17      1.14.13.18      1.14.13.19
            1.14.13.20      1.14.13.21      1.14.13.22      1.14.13.23
            1.14.13.25      1.14.13.27      1.14.13.28      1.14.13.30
            1.14.13.31      1.14.13.32      1.14.13.33      1.14.13.34
            1.14.13.35      1.14.13.36      1.14.13.37      1.14.13.38
            1.14.13.39      1.14.13.40      1.14.13.41      1.14.13.42
            1.14.13.43      1.14.13.46      1.14.13.47      1.14.13.48
            1.14.13.49      1.14.13.50      1.14.13.51      1.14.13.52
            1.14.13.54      1.14.13.55      1.14.13.56      1.14.13.57
            1.14.13.58      1.14.13.59      1.14.13.60      1.14.13.63
            1.14.13.64      1.14.13.66      1.14.13.67      1.14.13.68
            1.14.13.70      1.14.13.71      1.14.13.72      1.14.13.73
            1.14.13.74      1.14.13.75      1.14.13.76      1.14.13.77
            1.14.13.78      1.14.13.79      1.14.13.80      1.14.13.81
            1.14.13.84      1.14.13.85      1.14.13.86      1.14.13.87
            1.14.13.88      1.14.13.89      1.14.13.90      1.14.13.91
            1.14.13.92      1.14.13.93      1.14.13.94      1.14.13.95
            1.14.13.96      1.14.13.97      1.14.13.98      1.14.13.99
            1.14.13.100     1.14.13.101     1.14.13.102     1.14.13.103
            1.14.13.104     1.14.13.105     1.14.13.106     1.14.13.108
            1.14.13.109     1.14.13.110     1.14.13.-       1.14.14.1
            1.14.15.3       1.14.16.-       1.14.21.1       1.14.21.2
            1.14.21.3       1.14.21.4       1.14.21.5       1.14.21.6
            1.14.21.7       1.14.21.-       1.14.99.2       1.14.99.7
            1.14.99.9       1.14.99.10      1.14.99.31      1.14.99.32
            1.14.99.34      1.14.-.-        1.16.1.1        1.16.1.5
            1.16.1.6        1.16.1.8        1.17.1.1        1.17.1.2
            1.17.1.3        1.17.1.5        1.18.1.2        1.18.1.4
            1.-.-.-         2.1.1.147       2.3.1.74        2.3.1.85
            2.3.1.86        2.3.1.94        2.3.1.111       2.3.1.119
            2.3.1.161       2.3.1.165       2.3.1.170       2.5.1.21
            2.7.1.23        3.1.3.-         3.2.2.5         3.2.2.6
            4.1.1.-         4.1.2.30        4.2.1.-         5.3.3.1
DBLINKS     CAS: 53-59-8
            PubChem: 3308
            ChEBI: 18009
            PDB-CCD: NAP
            3DMET: B01129
            NIKKAJI: J247.824B
ATOM        48
            1   C1y C    45.4737  -22.8497
            2   N4y N    45.8072  -20.6443
            3   C1y C    45.0759  -24.0781
            4   O2x O    44.3799  -22.0598
            5   C8y C    44.5495  -20.2465
            6   C8x C    46.5676  -19.5736
            7   C1y C    43.7364  -24.0781
            8   O2b O    45.8540  -25.1428
            9   C1y C    43.3152  -22.8262
            10  C8y C    44.5435  -18.9245
            11  N5x N    43.3970  -20.9191
            12  N5x N    45.7896  -18.5207
            13  O1a O    42.9758  -25.1603
            14  P1b P    45.8481  -26.9620
            15  C1b C    42.0751  -22.3703
            16  C8y C    43.3795  -18.2633
            17  C8x C    42.2387  -20.2756
            18  O1c O    45.8598  -28.5357
            19  O1c O    47.1994  -26.9680
            20  O1c O    44.5318  -26.9620
            21  O2b O    41.0044  -22.3933
            22  N5x N    42.2387  -18.9362
            23  N1a N    43.3737  -16.9413
            24  P1b P    39.5772  -22.3875
            25  O2c O    37.8045  -22.3875
            26  O1c O    39.5772  -23.9202
            27  O1c O    39.5830  -20.9016
            28  P1b P    36.1550  -22.3875
            29  O2b O    34.7276  -22.3933
            30  O1c O    36.1609  -23.8559
            31  O1c O    36.1550  -20.9016
            32  C1b C    33.3586  -22.3816
            33  C1y C    32.1245  -22.8086
            34  O2x O    31.0247  -22.0774
            35  C1y C    31.7793  -24.1600
            36  C1y C    29.9658  -22.9023
            37  C1y C    30.4105  -24.1834
            38  O1a O    32.5573  -25.1193
            39  N5y N    28.7660  -22.0152 #+
            40  O1a O    29.6734  -25.2188
            41  C8x C    29.9770  -21.3132
            42  C8x C    27.5492  -21.3132
            43  C8y C    29.9770  -19.9152
            44  C8x C    27.5492  -19.9152
            45  C8x C    28.7660  -19.2190
            46  C5a C    31.1879  -19.2190
            47  N1a N    32.3988  -19.9210
            48  O5a O    31.1879  -17.8152
BOND        52
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 2
            17   14  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   33  32 1 #Down
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Up
            38   36  39 1 #Down
            39   37  40 1 #Up
            40   39  41 1
            41   39  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45   43  46 1
            46   46  47 1
            47   46  48 2
            48    7   9 1
            49   10  12 1
            50   17  22 1
            51   36  37 1
            52   44  45 2
///
ENTRY       C00007                      Compound
NAME        Oxygen;
            O2
FORMULA     O2
MASS        31.9898
REMARK      Same as: D00003
REACTION    R00009 R00025 R00031 R00032 R00033 R00041 R00042 R00043
            R00044 R00045 R00047 R00055 R00057 R00058 R00060 R00061
            R00068 R00069 R00070 R00072 R00074 R00078 R00080 R00081
            R00082 R00083 R00111 R00120 R00148 R00207 R00211 R00250
            R00273 R00275 R00276 R00277 R00278 R00279 R00302 R00311
            R00319 R00357 R00359 R00360 R00366 R00388 R00447 R00448
            R00449 R00466 R00475 R00481 R00533 R00557 R00558 R00559
            R00608 R00610 R00612 R00635 R00637 R00643 R00646 R00648
            R00677 R00678 R00679 R00681 R00689 R00690 R00698 R00729
            R00730 R00731 R00781 R00793 R00799 R00800 R00815 R00816
            R00817 R00818 R00823 R00825 R00828 R00846 R00893 R00975
            R00980 R00983 R00993 R01022 R01033 R01098 R01099 R01115
            R01142 R01143 R01151 R01184 R01203 R01252 R01259 R01260
            R01264 R01295 R01296 R01297 R01298 R01299 R01303 R01305
            R01306 R01340 R01341 R01347 R01348 R01372 R01412 R01442
            R01452 R01453 R01454 R01459 R01463 R01469 R01489 R01491
            R01506 R01507 R01508 R01522 R01564 R01590 R01593 R01594
            R01595 R01596 R01599 R01609 R01628 R01629 R01630 R01631
            R01632 R01636 R01695 R01709 R01710 R01711 R01769 R01795
            R01803 R01814 R01815 R01816 R01833 R01840 R01842 R01851
            R01853 R01867 R01879 R01910 R01914 R01960 R01962 R02075
            R02076 R02078 R02106 R02107 R02125 R02130 R02131 R02132
            R02150 R02156 R02160 R02173 R02178 R02197 R02204 R02210
            R02211 R02212 R02213 R02214 R02218 R02222 R02231 R02233
            R02253 R02254 R02277 R02281 R02338 R02339 R02351 R02354
            R02355 R02356 R02363 R02373 R02374 R02382 R02383 R02394
            R02397 R02417 R02442 R02443 R02444 R02445 R02449 R02457
            R02467 R02468 R02469 R02470 R02486 R02501 R02503 R02514
            R02515 R02516 R02517 R02518 R02519 R02520 R02521 R02529
            R02532 R02535 R02550 R02554 R02561 R02562 R02589 R02613
            R02656 R02657 R02665 R02666 R02670 R02673 R02681 R02698
            R02702 R02708 R02715 R02723 R02724 R02725 R02726 R02816
            R02823 R02829 R02830 R02838 R02843 R02873 R02874 R02877
            R02879 R02880 R02894 R02908 R02909 R02919 R02923 R02950
            R02968 R02995 R03006 R03008 R03009 R03023 R03086 R03087
            R03088 R03089 R03090 R03092 R03097 R03124 R03125 R03126
            R03135 R03137 R03139 R03140 R03184 R03202 R03204 R03206
            R03218 R03219 R03220 R03222 R03246 R03253 R03262 R03263
            R03281 R03299 R03303 R03306 R03310 R03326 R03329 R03344
            R03365 R03369 R03370 R03376 R03385 R03386 R03403 R03408
            R03439 R03440 R03441 R03451 R03452 R03462 R03466 R03476
            R03510 R03536 R03543 R03549 R03550 R03555 R03556 R03559
            R03560 R03562 R03566 R03568 R03569 R03590 R03608 R03610
            R03611 R03615 R03626 R03628 R03629 R03630 R03637 R03638
            R03639 R03640 R03682 R03683 R03697 R03712 R03722 R03736
            R03737 R03783 R03784 R03794 R03806 R03809 R03812 R03814
            R03818 R03831 R03834 R03842 R03849 R03851 R03866 R03871
            R03873 R03891 R03899 R03907 R03912 R03933 R03964 R03982
            R03997 R03998 R03999 R04025 R04027 R04032 R04036 R04044
            R04048 R04060 R04061 R04063 R04066 R04073 R04078 R04085
            R04089 R04102 R04117 R04121 R04122 R04130 R04221 R04239
            R04256 R04258 R04276 R04280 R04300 R04306 R04327 R04328
            R04342 R04366 R04376 R04392 R04400 R04437 R04460 R04501
            R04523 R04570 R04571 R04597 R04602 R04674 R04675 R04676
            R04690 R04693 R04694 R04696 R04699 R04700 R04702 R04703
            R04706 R04708 R04759 R04761 R04768 R04789 R04790 R04798
            R04799 R04800 R04803 R04806 R04807 R04826 R04850 R04852
            R04853 R04854 R04855 R04872 R04884 R04886 R04890 R04893
            R04894 R04902 R04904 R04907 R04908 R04915 R04980 R04982
            R04984 R04987 R04989 R05036 R05037 R05039 R05097 R05144
            R05148 R05153 R05154 R05155 R05156 R05157 R05158 R05210
            R05215 R05217 R05228 R05229 R05245 R05246 R05247 R05248
            R05249 R05250 R05256 R05257 R05258 R05259 R05260 R05261
            R05262 R05263 R05264 R05265 R05266 R05270 R05273 R05274
            R05278 R05279 R05280 R05281 R05288 R05290 R05291 R05294
            R05295 R05299 R05301 R05302 R05317 R05320 R05321 R05322
            R05334 R05404 R05405 R05406 R05407 R05408 R05409 R05410
            R05411 R05412 R05413 R05414 R05415 R05416 R05417 R05418
            R05419 R05422 R05423 R05425 R05426 R05427 R05428 R05429
            R05430 R05431 R05432 R05433 R05434 R05435 R05436 R05437
            R05438 R05439 R05440 R05441 R05442 R05443 R05444 R05446
            R05447 R05448 R05449 R05450 R05460 R05462 R05463 R05466
            R05468 R05469 R05475 R05487 R05488 R05489 R05490 R05491
            R05492 R05493 R05494 R05519 R05540 R05541 R05542 R05564
            R05565 R05567 R05568 R05621 R05622 R05632 R05640 R05650
            R05653 R05654 R05655 R05665 R05695 R05696 R05697 R05698
            R05718 R05719 R05720 R05721 R05722 R05723 R05724 R05725
            R05727 R05728 R05729 R05730 R05731 R05732 R05733 R05734
            R05736 R05737 R05738 R05739 R05740 R05741 R05742 R05778
            R05821 R05822 R05828 R05832 R05833 R05843 R05855 R05857
            R05861 R05862 R05863 R05866 R05877 R06119 R06124 R06133
            R06146 R06154 R06244 R06254 R06255 R06265 R06266 R06267
            R06291 R06292 R06293 R06294 R06295 R06296 R06297 R06306
            R06308 R06309 R06322 R06323 R06335 R06336 R06337 R06338
            R06351 R06354 R06398 R06400 R06402 R06404 R06406 R06449
            R06454 R06462 R06463 R06464 R06465 R06467 R06468 R06470
            R06501 R06519 R06525 R06526 R06537 R06538 R06539 R06540
            R06551 R06557 R06559 R06560 R06561 R06572 R06573 R06582
            R06585 R06606 R06607 R06622 R06624 R06632 R06740 R06752
            R06758 R06759 R06782 R06783 R06786 R06787 R06788 R06792
            R06831 R06833 R06839 R06851 R06856 R06865 R06883 R06884
            R06886 R06887 R06888 R06889 R06890 R06892 R06909 R06911
            R06915 R06916 R06919 R06921 R06924 R06926 R06930 R06932
            R06936 R06937 R06939 R06945 R06946 R06947 R06952 R06953
            R06957 R07000 R07001 R07016 R07020 R07021 R07022 R07038
            R07041 R07046 R07047 R07048 R07049 R07050 R07051 R07052
            R07053 R07054 R07055 R07056 R07057 R07061 R07063 R07066
            R07068 R07075 R07079 R07080 R07081 R07085 R07087 R07088
            R07089 R07090 R07098 R07099 R07107 R07112 R07128 R07151
            R07152 R07170 R07171 R07172 R07183 R07184 R07185 R07186
            R07187 R07188 R07191 R07192 R07193 R07194 R07195 R07196
            R07197 R07198 R07199 R07200 R07201 R07202 R07203 R07204
            R07205 R07206 R07207 R07208 R07209 R07210 R07211 R07212
            R07213 R07214 R07215 R07216 R07217 R07218 R07221 R07224
            R07225 R07329 R07353 R07356 R07357 R07360 R07362 R07363
            R07364 R07365 R07366 R07367 R07368 R07369 R07370 R07371
            R07372 R07373 R07400 R07403 R07409 R07415 R07421 R07422
            R07423 R07430 R07431 R07440 R07445 R07448 R07450 R07452
            R07453 R07454 R07455 R07457 R07458 R07467 R07470 R07474
            R07509 R07514 R07525 R07526 R07537 R07538 R07598 R07657
            R07663 R07665 R07682 R07683 R07684 R07686 R07687 R07691
            R07697 R07698 R07699 R07700 R07701 R07702 R07704 R07706
            R07709 R07710 R07711 R07714 R07715 R07746 R07776 R07777
            R07778 R07779 R07793 R07795 R07799 R07801 R07827 R07836
            R07837 R07861 R07864 R07869 R07933 R07939 R07942 R07948
            R07949 R07954 R07955 R07956 R07957 R07958 R07959 R07960
            R07961 R07962 R07963 R07964 R07965 R07966 R07967 R07968
            R07969 R07970 R07971 R07972 R07973 R07974 R07975 R07976
            R07977 R07978 R07979 R07980 R07981 R07983 R07993 R07996
            R07997 R08002 R08005 R08008 R08009 R08010 R08020 R08032
            R08037 R08038 R08050 R08053 R08054 R08055 R08066 R08068
            R08081 R08082 R08100 R08101 R08103 R08104 R08108 R08109
            R08110 R08114 R08115 R08148 R08160 R08161 R08168 R08173
            R08203 R08204 R08205 R08206 R08207 R08211 R08212 R08225
            R08235 R08257 R08264 R08265 R08266 R08267 R08270 R08271
            R08274 R08275 R08285 R08294 R08303 R08304 R08312 R08313
            R08325 R08326 R08327 R08346 R08347 R08348 R08349 R08384
            R08390 R08391 R08392 R08408 R08505 R08517 R08518 R08527
            R08604 R08607 R08610 R08611 R08652 R08653 R08655 R08656
            R08659 R08663 R08664 R08665 R08666 R08670 R08672 R08673
            R08674 R08675 R08678 R08684 R08685 R08702 R08725 R08726
            R08727 R08760 R08761 R08762 R08764 R08768 R08770 R08773
            R08775 R08785 R08790 R08795 R08815 R08826 R08828 R08832
            R08836 R08838 R08840 R08841 R08851 R08852 R08853 R08854
            R08889 R08896 R08902 R08908 R08912 R08913 R08920 R08921
            R08922 R08923 R08925 R08943 R08949 R08961 R08965 R08972
            R09042 R09074 R09075 R09076 R09077 R09083 R09122 R09125
            R09130 R09131 R09134 R09141 R09148 R09159 R09160 R09161
            R09163 R09165 R09167 R09169 R09171 R09174 R09178 R09182
            R09184
PATHWAY     ko00190  Oxidative phosphorylation
            ko00195  Photosynthesis
            ko00740  Riboflavin metabolism
            ko01100  Metabolic pathways
            ko02020  Two-component system
            ko04145  Phagosome
            ko05211  Renal cell carcinoma
ENZYME      1.1.1.170       1.1.1.270       1.1.3.3         1.1.3.4
            1.1.3.5         1.1.3.6         1.1.3.7         1.1.3.8
            1.1.3.9         1.1.3.10        1.1.3.11        1.1.3.12
            1.1.3.13        1.1.3.14        1.1.3.15        1.1.3.16
            1.1.3.17        1.1.3.18        1.1.3.19        1.1.3.20
            1.1.3.21        1.1.3.23        1.1.3.27        1.1.3.28
            1.1.3.29        1.1.3.30        1.1.3.37        1.1.3.38
            1.1.3.39        1.1.3.40        1.1.3.41        1.1.3.-
            1.1.99.9        1.1.99.18       1.1.-.-         1.2.1.51 (I)
            1.2.2.4         1.2.3.1         1.2.3.3         1.2.3.4
            1.2.3.5         1.2.3.6         1.2.3.7         1.2.3.8
            1.2.3.9         1.2.3.11        1.2.3.13        1.2.3.14
            1.2.3.-         1.3.3.1         1.3.3.3         1.3.3.4
            1.3.3.5         1.3.3.6         1.3.3.7         1.3.3.8
            1.3.3.9         1.3.3.10        1.3.3.11        1.3.3.12
            1.4.3.1         1.4.3.2         1.4.3.3         1.4.3.4
            1.4.3.5         1.4.3.7         1.4.3.8         1.4.3.10
            1.4.3.11        1.4.3.12        1.4.3.13        1.4.3.14
            1.4.3.15        1.4.3.16        1.4.3.19        1.4.3.20
            1.4.3.21        1.4.3.22        1.4.3.-         1.4.99.4
            1.5.3.1         1.5.3.2         1.5.3.4         1.5.3.5
            1.5.3.6         1.5.3.7         1.5.3.10        1.5.3.12
            1.5.3.13        1.5.3.15        1.5.3.16        1.5.3.17
            1.5.3.-         1.5.99.6        1.6.3.1         1.7.2.1
            1.7.3.1         1.7.3.2         1.7.3.3         1.7.3.4
            1.7.3.5         1.8.3.1         1.8.3.2         1.8.3.3
            1.8.3.4         1.8.3.5         1.9.3.1         1.10.3.1
            1.10.3.2        1.10.3.3        1.10.3.4        1.10.3.5
            1.10.3.6        1.10.3.-        1.11.1.6        1.11.1.7
            1.13.11.1       1.13.11.2       1.13.11.3       1.13.11.4
            1.13.11.5       1.13.11.6       1.13.11.8       1.13.11.9
            1.13.11.10      1.13.11.11      1.13.11.12      1.13.11.13
            1.13.11.14      1.13.11.15      1.13.11.16      1.13.11.17
            1.13.11.18      1.13.11.19      1.13.11.20      1.13.11.22
            1.13.11.23      1.13.11.24      1.13.11.25      1.13.11.26
            1.13.11.27      1.13.11.28      1.13.11.29      1.13.11.30
            1.13.11.31      1.13.11.33      1.13.11.34      1.13.11.35
            1.13.11.36      1.13.11.37      1.13.11.38      1.13.11.39
            1.13.11.40      1.13.11.41      1.13.11.43      1.13.11.44
            1.13.11.45      1.13.11.46      1.13.11.47      1.13.11.48
            1.13.11.49      1.13.11.50      1.13.11.51      1.13.11.52
            1.13.11.53      1.13.11.54      1.13.11.55      1.13.11.-
            1.13.12.1       1.13.12.2       1.13.12.3       1.13.12.4
            1.13.12.5       1.13.12.6       1.13.12.7       1.13.12.8
            1.13.12.9       1.13.12.12      1.13.12.13      1.13.12.14
            1.13.12.15      1.13.12.16      1.13.12.-       1.13.99.1
            1.13.99.3       1.13.-.-        1.14.11.1       1.14.11.2
            1.14.11.3       1.14.11.4       1.14.11.6       1.14.11.7
            1.14.11.8       1.14.11.9       1.14.11.10      1.14.11.11
            1.14.11.12      1.14.11.13      1.14.11.14      1.14.11.15
            1.14.11.16      1.14.11.17      1.14.11.18      1.14.11.19
            1.14.11.20      1.14.11.21      1.14.11.22      1.14.11.23
            1.14.11.24      1.14.11.25      1.14.11.26      1.14.11.-
            1.14.12.1       1.14.12.3       1.14.12.4       1.14.12.5
            1.14.12.7       1.14.12.8       1.14.12.9       1.14.12.10
            1.14.12.11      1.14.12.12      1.14.12.13      1.14.12.14
            1.14.12.15      1.14.12.16      1.14.12.17      1.14.12.18
            1.14.12.19      1.14.12.20      1.14.12.-       1.14.13.1
            1.14.13.2       1.14.13.3       1.14.13.4       1.14.13.5
            1.14.13.6       1.14.13.7       1.14.13.8       1.14.13.9
            1.14.13.10      1.14.13.11      1.14.13.12      1.14.13.13
            1.14.13.14      1.14.13.15      1.14.13.16      1.14.13.17
            1.14.13.18      1.14.13.19      1.14.13.20      1.14.13.21
            1.14.13.22      1.14.13.23      1.14.13.24      1.14.13.25
            1.14.13.26      1.14.13.27      1.14.13.28      1.14.13.29
            1.14.13.30      1.14.13.31      1.14.13.32      1.14.13.33
            1.14.13.34      1.14.13.35      1.14.13.36      1.14.13.37
            1.14.13.38      1.14.13.39      1.14.13.40      1.14.13.41
            1.14.13.42      1.14.13.43      1.14.13.44      1.14.13.46
            1.14.13.47      1.14.13.48      1.14.13.49      1.14.13.50
            1.14.13.51      1.14.13.52      1.14.13.54      1.14.13.55
            1.14.13.56      1.14.13.57      1.14.13.58      1.14.13.59
            1.14.13.60      1.14.13.61      1.14.13.62      1.14.13.63
            1.14.13.64      1.14.13.66      1.14.13.67      1.14.13.68
            1.14.13.69      1.14.13.70      1.14.13.71      1.14.13.72
            1.14.13.73      1.14.13.74      1.14.13.75      1.14.13.76
            1.14.13.77      1.14.13.78      1.14.13.79      1.14.13.80
            1.14.13.81      1.14.13.82      1.14.13.83      1.14.13.84
            1.14.13.85      1.14.13.86      1.14.13.87      1.14.13.88
            1.14.13.89      1.14.13.90      1.14.13.91      1.14.13.92
            1.14.13.93      1.14.13.94      1.14.13.95      1.14.13.96
            1.14.13.97      1.14.13.98      1.14.13.99      1.14.13.100
            1.14.13.101     1.14.13.102     1.14.13.103     1.14.13.104
            1.14.13.105     1.14.13.106     1.14.13.108     1.14.13.109
            1.14.13.110     1.14.13.-       1.14.14.1       1.14.14.3
            1.14.14.5       1.14.14.-       1.14.15.1       1.14.15.2
            1.14.15.3       1.14.15.4       1.14.15.5       1.14.15.6
            1.14.15.7       1.14.15.-       1.14.16.1       1.14.16.2
            1.14.16.3       1.14.16.4       1.14.16.5       1.14.16.6
            1.14.16.-       1.14.17.1       1.14.17.3       1.14.17.4
            1.14.18.1       1.14.18.2       1.14.18.-       1.14.19.1
            1.14.19.2       1.14.19.3       1.14.19.-       1.14.20.1
            1.14.21.1       1.14.21.2       1.14.21.3       1.14.21.4
            1.14.21.5       1.14.21.6       1.14.21.7       1.14.21.-
            1.14.99.1       1.14.99.2       1.14.99.3       1.14.99.4
            1.14.99.7       1.14.99.9       1.14.99.10      1.14.99.11
            1.14.99.12      1.14.99.14      1.14.99.15      1.14.99.19
            1.14.99.20      1.14.99.21      1.14.99.22      1.14.99.23
            1.14.99.24      1.14.99.26      1.14.99.27      1.14.99.28
            1.14.99.29      1.14.99.30      1.14.99.31      1.14.99.32
            1.14.99.33      1.14.99.34      1.14.99.35      1.14.99.36
            1.14.99.37      1.14.99.38      1.14.99.-       1.14.-.-
            1.15.1.1        1.16.3.1        1.17.3.1        1.17.3.2
            1.17.3.3        1.17.5.-        1.18.6.1 (I)    1.21.3.1
            1.21.3.2        1.21.3.3        1.21.3.4        1.21.3.5
            1.21.3.6        1.-.-.-         4.1.1.39        4.1.1.-
            4.1.2.30        6.4.-.-
DBLINKS     CAS: 7782-44-7
            PubChem: 3309
            ChEBI: 15379
            PDB-CCD: OXY
            3DMET: B00001
            NIKKAJI: J44.420K
ATOM        2
            1   O0  O    24.3446  -17.0048
            2   O0  O    25.7446  -17.0048
BOND        1
            1     1   2 2
///
ENTRY       C00008                      Compound
NAME        ADP;
            Adenosine 5'-diphosphate
FORMULA     C10H15N5O10P2
MASS        427.0294
REMARK      Same as: G11113
REACTION    R00002 R00076 R00086 R00104 R00105 R00122 R00123 R00124
            R00125 R00126 R00127 R00129 R00130 R00139 R00140 R00141
            R00149 R00150 R00156 R00157 R00158 R00162 R00174 R00185
            R00187 R00200 R00229 R00239 R00241 R00251 R00253 R00283
            R00299 R00315 R00330 R00331 R00332 R00333 R00334 R00341
            R00344 R00352 R00405 R00437 R00480 R00482 R00497 R00509
            R00512 R00513 R00518 R00530 R00549 R00554 R00570 R00571
            R00573 R00575 R00616 R00617 R00722 R00742 R00756 R00760
            R00774 R00847 R00866 R00867 R00894 R00920 R00942 R00943
            R00949 R00964 R01011 R01021 R01050 R01051 R01052 R01053
            R01059 R01092 R01121 R01131 R01137 R01150 R01182 R01201
            R01228 R01256 R01322 R01326 R01353 R01395 R01417 R01441
            R01468 R01476 R01495 R01512 R01514 R01523 R01526 R01541
            R01547 R01567 R01568 R01573 R01585 R01600 R01639 R01654
            R01665 R01666 R01688 R01737 R01754 R01771 R01786 R01843
            R01844 R01857 R01859 R01881 R01888 R01901 R01902 R01909
            R01917 R01926 R01961 R01967 R01980 R02017 R02071 R02089
            R02090 R02093 R02094 R02098 R02099 R02134 R02136 R02184
            R02225 R02227 R02237 R02238 R02240 R02245 R02301 R02303
            R02324 R02326 R02331 R02402 R02404 R02412 R02420 R02421
            R02430 R02439 R02451 R02493 R02575 R02584 R02625 R02626
            R02649 R02650 R02658 R02664 R02705 R02732 R02741 R02750
            R02757 R02758 R02783 R02786 R02788 R02848 R02865 R02884
            R02903 R02927 R02929 R02971 R02976 R02980 R03014 R03018
            R03095 R03142 R03150 R03157 R03161 R03182 R03187 R03193
            R03236 R03241 R03245 R03272 R03274 R03298 R03315 R03347
            R03361 R03362 R03384 R03387 R03395 R03428 R03429 R03433
            R03449 R03469 R03471 R03478 R03479 R03494 R03516 R03530
            R03576 R03607 R03613 R03632 R03691 R03744 R03754 R03766
            R03770 R03780 R03785 R03819 R03822 R03840 R03877 R03905
            R03920 R03939 R03944 R04002 R04023 R04068 R04126 R04138
            R04143 R04144 R04208 R04212 R04235 R04241 R04267 R04275
            R04351 R04357 R04358 R04369 R04385 R04388 R04391 R04401
            R04403 R04448 R04463 R04504 R04509 R04545 R04555 R04573
            R04589 R04591 R04617 R04657 R04730 R04779 R04928 R05030
            R05185 R05186 R05197 R05202 R05221 R05224 R05225 R05227
            R05328 R05496 R05626 R05634 R05646 R05661 R05795 R05799
            R05800 R05801 R05802 R05803 R05804 R05805 R05806 R05815
            R06282 R06367 R06396 R06529 R06836 R06842 R06974 R06975
            R06976 R07127 R07279 R07302 R07404 R07414 R07641 R07642
            R07828 R08052 R08124 R08154 R08201 R08217 R08223 R08232
            R08233 R08241 R08242 R08323 R08352 R08353 R08354 R08355
            R08515 R08572 R08676 R08844 R08855 R08905 R08906 R08924
            R08946 R08962 R08964 R08967 R08968 R09084 R09085 R09086
            R09087
PATHWAY     ko00190  Oxidative phosphorylation
            ko00195  Photosynthesis
            ko00230  Purine metabolism
            ko00680  Methane metabolism
            ko00908  Zeatin biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04080  Neuroactive ligand-receptor interaction
            ko04142  Lysosome
            ko04144  Endocytosis
            ko05012  Parkinson's disease
ENZYME      1.3.99.15       1.17.4.1        1.18.6.1        1.18.-.-
            1.19.6.1        2.1.2.-         2.3.3.8         2.4.1.13
            2.4.1.21        2.4.1.113       2.4.1.213       2.4.1.245
            2.7.1.1         2.7.1.2         2.7.1.3         2.7.1.4
            2.7.1.5         2.7.1.6         2.7.1.7         2.7.1.8
            2.7.1.10        2.7.1.11        2.7.1.11 (E)    2.7.1.12
            2.7.1.13        2.7.1.14        2.7.1.15        2.7.1.16
            2.7.1.17        2.7.1.18        2.7.1.19        2.7.1.20
            2.7.1.21        2.7.1.22        2.7.1.23        2.7.1.24
            2.7.1.25        2.7.1.26        2.7.1.27        2.7.1.28
            2.7.1.29        2.7.1.30        2.7.1.31        2.7.1.32
            2.7.1.33        2.7.1.34        2.7.1.35        2.7.1.36
            2.7.1.39        2.7.1.40        2.7.1.43        2.7.1.44
            2.7.1.45        2.7.1.46        2.7.1.47        2.7.1.48
            2.7.1.49        2.7.1.50        2.7.1.51        2.7.1.52
            2.7.1.53        2.7.1.54        2.7.1.55        2.7.1.56
            2.7.1.58        2.7.1.59        2.7.1.60        2.7.1.64
            2.7.1.65        2.7.1.66        2.7.1.67        2.7.1.68
            2.7.1.71        2.7.1.72        2.7.1.73        2.7.1.74
            2.7.1.76        2.7.1.78        2.7.1.82        2.7.1.83
            2.7.1.84        2.7.1.85        2.7.1.86        2.7.1.87
            2.7.1.88        2.7.1.89        2.7.1.91        2.7.1.92
            2.7.1.93        2.7.1.94        2.7.1.95        2.7.1.100
            2.7.1.101       2.7.1.102       2.7.1.103       2.7.1.105
            2.7.1.107       2.7.1.113       2.7.1.118       2.7.1.119
            2.7.1.122       2.7.1.127       2.7.1.130       2.7.1.134
            2.7.1.136       2.7.1.137       2.7.1.138       2.7.1.140
            2.7.1.144       2.7.1.145       2.7.1.146       2.7.1.147
            2.7.1.148       2.7.1.149       2.7.1.150       2.7.1.151
            2.7.1.153       2.7.1.154       2.7.1.156       2.7.1.157
            2.7.1.158       2.7.1.159       2.7.1.162       2.7.1.164
            2.7.1.-         2.7.2.1         2.7.2.2         2.7.2.3
            2.7.2.4         2.7.2.6         2.7.2.7         2.7.2.8
            2.7.2.11        2.7.2.13        2.7.2.14        2.7.2.15
            2.7.2.-         2.7.3.1         2.7.3.2         2.7.3.3
            2.7.3.4         2.7.3.5         2.7.3.6         2.7.3.7
            2.7.3.8         2.7.3.10        2.7.4.1         2.7.4.2
            2.7.4.3         2.7.4.4         2.7.4.6         2.7.4.7
            2.7.4.8         2.7.4.9         2.7.4.10        2.7.4.11
            2.7.4.12        2.7.4.13        2.7.4.14        2.7.4.15
            2.7.4.16        2.7.4.18        2.7.4.19        2.7.4.21
            2.7.4.22        2.7.4.23        2.7.4.24        2.7.4.-
            2.7.6.2         2.7.7.5         2.7.7.8         2.7.7.35
            2.7.7.36        2.7.7.53        2.7.10.1        2.7.10.2
            2.7.11.1        2.7.11.2        2.7.11.3        2.7.11.4
            2.7.11.5        2.7.11.6        2.7.11.7        2.7.11.8
            2.7.11.9        2.7.11.10       2.7.11.11       2.7.11.12
            2.7.11.13       2.7.11.14       2.7.11.15       2.7.11.17
            2.7.11.18       2.7.11.19       2.7.11.21       2.7.11.22
            2.7.11.23       2.7.11.24       2.7.11.25       2.7.11.26
            2.7.11.27       2.7.11.28       2.7.11.29       2.7.11.30
            2.7.11.31       2.7.12.1        2.7.12.2        2.7.13.1
            2.7.13.2        3.1.2.4         3.1.2.18 (C)    3.1.2.19 (C)
            3.5.2.9         3.5.2.14        3.5.4.7         3.6.1.3
            3.6.1.5         3.6.1.8         3.6.1.15        3.6.1.29
            3.6.1.41        3.6.3.1         3.6.3.2         3.6.3.3
            3.6.3.4         3.6.3.5         3.6.3.6         3.6.3.7
            3.6.3.8         3.6.3.9         3.6.3.10        3.6.3.11
            3.6.3.12        3.6.3.14        3.6.3.15        3.6.3.16
            3.6.3.17        3.6.3.18        3.6.3.19        3.6.3.20
            3.6.3.21        3.6.3.22        3.6.3.23        3.6.3.24
            3.6.3.25        3.6.3.26        3.6.3.27        3.6.3.28
            3.6.3.29        3.6.3.30        3.6.3.31        3.6.3.32
            3.6.3.33        3.6.3.34        3.6.3.35        3.6.3.36
            3.6.3.37        3.6.3.38        3.6.3.39        3.6.3.40
            3.6.3.41        3.6.3.42        3.6.3.43        3.6.3.44
            3.6.3.46        3.6.3.47        3.6.3.48        3.6.3.49
            3.6.3.50        3.6.3.51        3.6.3.52        3.6.3.53
            3.6.4.1         3.6.4.2         3.6.4.3         3.6.4.4
            3.6.4.5         3.6.4.6         3.6.4.7         3.6.4.8
            3.6.4.9         3.6.4.10        3.6.4.11        4.1.1.33
            4.1.1.49        4.2.1.93        4.6.1.-         6.2.1.5
            6.2.1.6         6.2.1.9         6.2.1.13        6.2.1.18
            6.2.1.-         6.3.1.2         6.3.1.4         6.3.1.6
            6.3.1.8         6.3.1.9         6.3.1.10        6.3.1.11
            6.3.1.-         6.3.2.2         6.3.2.3         6.3.2.4
            6.3.2.6         6.3.2.7         6.3.2.8         6.3.2.9
            6.3.2.10        6.3.2.12        6.3.2.13        6.3.2.14
            6.3.2.16        6.3.2.17        6.3.2.18        6.3.2.20
            6.3.2.22        6.3.2.23        6.3.2.25        6.3.2.27
            6.3.2.28        6.3.3.1         6.3.3.2         6.3.3.3
            6.3.4.2         6.3.4.3         6.3.4.6         6.3.4.7
            6.3.4.8         6.3.4.12        6.3.4.13        6.3.4.14
            6.3.4.16        6.3.4.17        6.3.4.18        6.3.4.-
            6.3.5.3         6.3.5.5         6.3.5.6         6.3.5.7
            6.3.5.9         6.3.5.10        6.3.5.-         6.4.1.1
            6.4.1.2         6.4.1.3         6.4.1.4         6.4.1.5
            6.4.1.7         6.6.1.1         6.6.1.2
DBLINKS     CAS: 58-64-0
            PubChem: 3310
            ChEBI: 16761
            KNApSAcK: C00019353
            PDB-CCD: ADP
            3DMET: B01130
            NIKKAJI: J10.683F
ATOM        27
            1   N4y N    29.0043  -15.0163
            2   C8y C    30.0699  -15.7560
            3   C1y C    27.7172  -15.4356
            4   C8x C    29.4819  -13.6186
            5   C8y C    31.3046  -14.8474
            6   N5x N    30.2039  -17.1827
            7   O2x O    26.5759  -14.5855
            8   C1y C    27.2805  -16.6935
            9   N5x N    30.9319  -13.6245
            10  C8y C    32.5625  -15.4066
            11  C8x C    31.5316  -17.7709
            12  C1y C    25.4694  -15.3774
            13  C1y C    25.9004  -16.6935
            14  O1a O    28.0900  -17.8292
            15  N5x N    32.7197  -16.8916
            16  N1a N    33.6690  -14.5796
            17  C1b C    24.1474  -14.9465
            18  O1a O    25.4519  -18.0097
            19  O2b O    23.1108  -15.8783
            20  P1b P    21.7133  -15.8783
            21  O2c O    20.3214  -15.8783
            22  O1c O    21.7074  -17.2700
            23  O1c O    21.7074  -14.4863
            24  P1b P    18.9297  -15.8724
            25  O1c O    18.9237  -17.2643
            26  O1c O    17.5377  -15.8724
            27  O1c O    18.9237  -14.4747
BOND        29
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27    5   9 1
            28   11  15 1
            29   12  13 1
///
ENTRY       C00009                      Compound
NAME        Orthophosphate;
            Phosphate;
            Phosphoric acid;
            Orthophosphoric acid
FORMULA     H3PO4
MASS        97.9769
REMARK      Same as: D05467
REACTION    R00002 R00004 R00077 R00085 R00086 R00118 R00122 R00126
            R00128 R00129 R00138 R00149 R00155 R00159 R00164 R00173
            R00177 R00183 R00188 R00199 R00206 R00207 R00208 R00229
            R00230 R00251 R00253 R00283 R00303 R00304 R00317 R00318
            R00320 R00328 R00329 R00335 R00344 R00345 R00346 R00352
            R00394 R00405 R00432 R00437 R00438 R00439 R00440 R00482
            R00497 R00508 R00511 R00514 R00530 R00539 R00548 R00569
            R00571 R00573 R00575 R00582 R00584 R00615 R00618 R00626
            R00660 R00719 R00723 R00727 R00742 R00747 R00748 R00761
            R00762 R00763 R00764 R00774 R00803 R00804 R00805 R00841
            R00872 R00883 R00894 R00920 R00921 R00942 R00943 R00947
            R00952 R00953 R00957 R00961 R00963 R00993 R01003 R01004
            R01010 R01016 R01043 R01044 R01052 R01053 R01061 R01063
            R01121 R01126 R01135 R01150 R01174 R01185 R01186 R01187
            R01227 R01256 R01322 R01334 R01396 R01397 R01398 R01399
            R01402 R01421 R01466 R01511 R01515 R01516 R01555 R01561
            R01562 R01569 R01570 R01572 R01585 R01620 R01621 R01654
            R01664 R01667 R01714 R01748 R01788 R01804 R01805 R01821
            R01826 R01845 R01859 R01863 R01876 R01877 R01882 R01911
            R01917 R01968 R01969 R02029 R02073 R02088 R02092 R02095
            R02102 R02111 R02135 R02147 R02148 R02167 R02228 R02237
            R02238 R02239 R02248 R02249 R02291 R02294 R02295 R02296
            R02297 R02298 R02301 R02319 R02323 R02330 R02370 R02402
            R02404 R02405 R02406 R02451 R02484 R02494 R02557 R02585
            R02587 R02597 R02646 R02706 R02719 R02727 R02730 R02731
            R02741 R02748 R02751 R02769 R02778 R02783 R02786 R02788
            R02853 R02866 R02885 R02888 R02929 R02937 R03013 R03024
            R03042 R03060 R03083 R03095 R03116 R03142 R03143 R03151
            R03157 R03182 R03187 R03193 R03254 R03273 R03298 R03313
            R03330 R03346 R03350 R03363 R03371 R03372 R03393 R03394
            R03409 R03427 R03430 R03434 R03443 R03450 R03454 R03460
            R03494 R03496 R03515 R03595 R03613 R03699 R03822 R03877
            R03905 R03969 R03993 R04068 R04138 R04144 R04156 R04162
            R04167 R04208 R04212 R04241 R04248 R04281 R04292 R04312
            R04317 R04357 R04369 R04372 R04385 R04404 R04435 R04457
            R04463 R04479 R04513 R04542 R04573 R04591 R04594 R04617
            R04620 R04621 R04637 R04730 R04771 R04780 R04944 R05030
            R05086 R05185 R05186 R05197 R05224 R05225 R05227 R05230
            R05326 R05465 R05496 R05512 R05603 R05625 R05627 R05647
            R05651 R05735 R05746 R05767 R05777 R05779 R05789 R05790
            R05791 R05815 R05838 R06018 R06022 R06034 R06040 R06044
            R06050 R06053 R06056 R06057 R06058 R06061 R06185 R06211
            R06228 R06282 R06367 R06396 R06520 R06521 R06522 R06529
            R06591 R06592 R06772 R06843 R06870 R06871 R06875 R06974
            R06975 R07226 R07227 R07228 R07245 R07264 R07265 R07274
            R07280 R07282 R07285 R07297 R07298 R07299 R07302 R07306
            R07343 R07383 R07394 R07395 R07404 R07414 R07420 R07582
            R07583 R07584 R07641 R07642 R07674 R07678 R07828 R08061
            R08062 R08063 R08064 R08069 R08070 R08071 R08079 R08200
            R08201 R08219 R08222 R08224 R08229 R08230 R08323 R08352
            R08353 R08354 R08355 R08368 R08515 R08548 R08577 R08617
            R08650 R08658 R08855 R08887 R08899 R08905 R08906 R08924
            R08937 R08981 R08982
PATHWAY     ko00190  Oxidative phosphorylation
            ko00195  Photosynthesis
            ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
            ko02010  ABC transporters
            ko02020  Two-component system
            ko04111  Cell cycle - yeast
            ko05012  Parkinson's disease
ENZYME      1.2.1.11        1.2.1.12        1.2.1.13        1.2.1.38
            1.2.1.41        1.2.1.59        1.2.1.-         1.2.3.3
            1.2.3.-         1.3.99.15       1.18.6.1        1.18.-.-
            1.19.6.1        1.20.1.1        1.21.4.2        1.21.4.3
            1.21.4.4        2.1.1.14 (C)    2.1.2.-         2.1.3.2
            2.1.3.3         2.1.3.5         2.1.3.6         2.1.3.7
            2.1.3.8         2.1.3.9         2.1.3.11        2.3.1.8
            2.3.1.19        2.3.1.32        2.3.3.8         2.3.3.15
            2.4.1.1         2.4.1.7         2.4.1.8         2.4.1.20
            2.4.1.30        2.4.1.31        2.4.1.49        2.4.1.64
            2.4.1.97        2.4.1.139       2.4.1.211       2.4.1.216
            2.4.1.230       2.4.1.231       2.4.2.1         2.4.2.2
            2.4.2.3         2.4.2.4         2.4.2.15        2.4.2.16
            2.4.2.23        2.4.2.28        2.4.2.-         2.5.1.6
            2.5.1.7         2.5.1.19        2.5.1.48        2.5.1.54
            2.5.1.55        2.5.1.56        2.5.1.57        2.5.1.65
            2.5.1.66        2.5.1.72        2.5.1.73        2.6.99.2
            2.7.1.79        2.7.1.80        2.7.1.90        2.7.1.143
            2.7.2.12        2.7.7.5         2.7.7.8         2.7.7.22
            2.7.7.35        2.7.7.36        2.7.7.37        2.7.7.53
            2.7.7.56        2.7.9.1         2.7.9.2         2.7.9.3
            2.7.9.-         2.7.99.1        2.7.-.-         2.9.1.1
            2.9.1.2         3.1.2.4         3.1.3.1         3.1.3.2
            3.1.3.3         3.1.3.4         3.1.3.5         3.1.3.6
            3.1.3.7         3.1.3.8         3.1.3.9         3.1.3.10
            3.1.3.11        3.1.3.12        3.1.3.13        3.1.3.14
            3.1.3.15        3.1.3.16        3.1.3.17        3.1.3.18
            3.1.3.19        3.1.3.20        3.1.3.21        3.1.3.22
            3.1.3.23        3.1.3.24        3.1.3.25        3.1.3.26
            3.1.3.27        3.1.3.28        3.1.3.29        3.1.3.31
            3.1.3.32        3.1.3.33        3.1.3.34        3.1.3.35
            3.1.3.36        3.1.3.37        3.1.3.38        3.1.3.39
            3.1.3.40        3.1.3.41        3.1.3.42        3.1.3.43
            3.1.3.44        3.1.3.45        3.1.3.46        3.1.3.47
            3.1.3.48        3.1.3.49        3.1.3.50        3.1.3.51
            3.1.3.52        3.1.3.53        3.1.3.54        3.1.3.55
            3.1.3.56        3.1.3.57        3.1.3.58        3.1.3.59
            3.1.3.60        3.1.3.62        3.1.3.63        3.1.3.64
            3.1.3.66        3.1.3.67        3.1.3.68        3.1.3.69
            3.1.3.70        3.1.3.71        3.1.3.72        3.1.3.73
            3.1.3.74        3.1.3.75        3.1.3.76        3.1.3.77
            3.1.3.78        3.1.3.79        3.1.3.-         3.2.1.23
            3.5.2.9         3.5.2.14        3.5.4.29        3.6.1.1
            3.6.1.3         3.6.1.5         3.6.1.6         3.6.1.7
            3.6.1.8         3.6.1.11        3.6.1.12        3.6.1.14
            3.6.1.15        3.6.1.25        3.6.1.27        3.6.1.28
            3.6.1.39        3.6.1.40        3.6.1.42        3.6.1.43
            3.6.1.52        3.6.1.-         3.6.3.1         3.6.3.2
            3.6.3.3         3.6.3.4         3.6.3.5         3.6.3.6
            3.6.3.7         3.6.3.8         3.6.3.9         3.6.3.10
            3.6.3.11        3.6.3.12        3.6.3.14        3.6.3.15
            3.6.3.16        3.6.3.17        3.6.3.18        3.6.3.19
            3.6.3.20        3.6.3.21        3.6.3.22        3.6.3.23
            3.6.3.24        3.6.3.25        3.6.3.26        3.6.3.27
            3.6.3.28        3.6.3.29        3.6.3.30        3.6.3.31
            3.6.3.32        3.6.3.33        3.6.3.34        3.6.3.35
            3.6.3.36        3.6.3.37        3.6.3.38        3.6.3.39
            3.6.3.40        3.6.3.41        3.6.3.42        3.6.3.43
            3.6.3.44        3.6.3.46        3.6.3.47        3.6.3.48
            3.6.3.49        3.6.3.50        3.6.3.51        3.6.3.52
            3.6.3.53        3.6.4.1         3.6.4.2         3.6.4.3
            3.6.4.4         3.6.4.5         3.6.4.6         3.6.4.7
            3.6.4.8         3.6.4.9         3.6.4.10        3.6.4.11
            3.6.5.1         3.6.5.2         3.6.5.3         3.6.5.4
            3.6.5.5         3.6.5.6         3.9.1.1         3.11.1.1
            3.11.1.2        3.11.1.3        4.1.1.31        4.1.1.33
            4.1.1.38        4.1.2.9         4.1.2.22        4.2.1.93
            4.2.3.1         4.2.3.2         4.2.3.3         4.2.3.4
            4.2.3.5         4.2.3.-         4.6.1.-         4.99.1.-
            6.2.1.4         6.2.1.5         6.2.1.6         6.2.1.9
            6.2.1.10        6.2.1.13        6.2.1.18        6.2.1.-
            6.3.1.2         6.3.1.4         6.3.1.6         6.3.1.8
            6.3.1.9         6.3.1.10        6.3.1.11        6.3.1.-
            6.3.2.2         6.3.2.3         6.3.2.4         6.3.2.6
            6.3.2.7         6.3.2.8         6.3.2.9         6.3.2.10
            6.3.2.12        6.3.2.13        6.3.2.14        6.3.2.16
            6.3.2.17        6.3.2.18        6.3.2.20        6.3.2.22
            6.3.2.23        6.3.2.25        6.3.2.27        6.3.2.28
            6.3.3.1         6.3.3.2         6.3.3.3         6.3.4.2
            6.3.4.3         6.3.4.4         6.3.4.6         6.3.4.7
            6.3.4.8         6.3.4.12        6.3.4.13        6.3.4.14
            6.3.4.16        6.3.4.17        6.3.4.18        6.3.4.-
            6.3.5.3         6.3.5.5         6.3.5.6         6.3.5.7
            6.3.5.9         6.3.5.10        6.3.5.-         6.4.1.1
            6.4.1.2         6.4.1.3         6.4.1.4         6.4.1.5
            6.4.1.6         6.4.1.7         6.4.1.-         6.6.1.1
            6.6.1.2
DBLINKS     CAS: 7664-38-2
            PubChem: 3311
            ChEBI: 18367
            KNApSAcK: C00007408
            PDB-CCD: 2HP PI PO4
            3DMET: B00002
            NIKKAJI: J3.746J
ATOM        5
            1   P1b P    27.1282  -21.2572
            2   O1c O    25.9971  -21.9011
            3   O1c O    28.4489  -21.8360
            4   O1c O    27.4637  -22.7728
            5   O1c O    27.1282  -19.9529
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
///
ENTRY       C00010                      Compound
NAME        CoA;
            Coenzyme A;
            CoA-SH
FORMULA     C21H36N7O16P3S
MASS        767.1152
REACTION    R00091 R00130 R00209 R00210 R00211 R00212 R00227 R00228
            R00229 R00230 R00234 R00235 R00236 R00238 R00259 R00265
            R00271 R00351 R00352 R00371 R00383 R00389 R00390 R00391
            R00394 R00395 R00399 R00405 R00407 R00432 R00454 R00468
            R00472 R00487 R00521 R00577 R00586 R00627 R00664 R00693
            R00705 R00706 R00727 R00740 R00829 R00830 R00832 R00851
            R00918 R00920 R00921 R00922 R00925 R00926 R00927 R00931
            R00932 R00935 R00982 R00989 R00998 R01013 R01023 R01075
            R01089 R01111 R01154 R01160 R01172 R01173 R01174 R01176
            R01177 R01180 R01196 R01197 R01199 R01204 R01210 R01213
            R01256 R01274 R01277 R01280 R01281 R01300 R01301 R01318
            R01319 R01322 R01357 R01358 R01368 R01422 R01461 R01496
            R01556 R01558 R01598 R01613 R01614 R01615 R01616 R01617
            R01624 R01625 R01626 R01651 R01776 R01777 R01798 R01806
            R01807 R01808 R01850 R01889 R01923 R01933 R01941 R01943
            R01944 R01945 R01946 R01952 R01978 R01999 R02058 R02081
            R02082 R02083 R02138 R02152 R02191 R02193 R02194 R02195
            R02220 R02221 R02223 R02224 R02241 R02242 R02251 R02255
            R02366 R02367 R02375 R02385 R02387 R02396 R02402 R02404
            R02405 R02406 R02416 R02447 R02450 R02452 R02453 R02481
            R02482 R02505 R02506 R02539 R02543 R02569 R02570 R02571
            R02576 R02616 R02617 R02620 R02662 R02694 R02699 R02760
            R02764 R02772 R02794 R02837 R02899 R02911 R02986 R03017
            R03040 R03056 R03064 R03065 R03109 R03157 R03158 R03168
            R03171 R03174 R03209 R03210 R03230 R03352 R03374 R03381
            R03383 R03437 R03438 R03455 R03552 R03621 R03631 R03668
            R03695 R03718 R03719 R03720 R03727 R03735 R03755 R03756
            R03760 R03762 R03767 R03778 R03779 R03838 R03858 R03859
            R03861 R03903 R03910 R03932 R03965 R03974 R03991 R03992
            R03994 R04021 R04022 R04024 R04030 R04050 R04097 R04150
            R04157 R04192 R04205 R04211 R04254 R04316 R04348 R04356
            R04361 R04363 R04364 R04365 R04413 R04466 R04480 R04484
            R04507 R04546 R04580 R04618 R04709 R04723 R04742 R04747
            R04776 R04777 R04811 R04868 R04950 R05063 R05064 R05103
            R05129 R05163 R05188 R05189 R05190 R05330 R05331 R05332
            R05351 R05451 R05452 R05455 R05457 R05464 R05506 R05537
            R05546 R05586 R05587 R05620 R05672 R05714 R05744 R05841
            R05870 R05876 R05918 R06251 R06307 R06310 R06311 R06361
            R06367 R06368 R06396 R06409 R06410 R06414 R06415 R06448
            R06453 R06458 R06459 R06480 R06481 R06482 R06483 R06510
            R06515 R06517 R06527 R06544 R06545 R06568 R06569 R06583
            R06624 R06635 R06636 R06637 R06641 R06643 R06644 R06645
            R06731 R06735 R06736 R06796 R06797 R06799 R06800 R06801
            R06806 R06817 R06821 R06872 R06908 R06944 R06978 R06987
            R07160 R07161 R07175 R07249 R07250 R07251 R07252 R07253
            R07255 R07262 R07294 R07295 R07296 R07382 R07399 R07416
            R07432 R07433 R07719 R07721 R07731 R07741 R07754 R07757
            R07758 R07815 R07828 R07833 R07873 R07876 R07880 R07881
            R07882 R07883 R07884 R07885 R07886 R07887 R07891 R07895
            R07899 R07902 R07910 R07926 R07927 R07928 R07929 R07930
            R07931 R07937 R07938 R07944 R07953 R07987 R07988 R07989
            R08036 R08088 R08091 R08095 R08097 R08117 R08171 R08172
            R08174 R08175 R08176 R08177 R08178 R08179 R08180 R08181
            R08182 R08183 R08184 R08185 R08186 R08187 R08188 R08189
            R08190 R08191 R08192 R08213 R08248 R08250 R08273 R08331
            R08332 R08381 R08386 R08423 R08430 R08432 R08433 R08530
            R08531 R08532 R08549 R08566 R08567 R08619 R08623 R08627
            R08631 R08640 R08644 R08649 R08680 R08712 R08713 R08733
            R08738 R08743 R08744 R08745 R08767 R08796 R08797 R08805
            R08806 R08807 R08808 R08809 R08810 R08870 R08871 R08938
            R08983 R09034 R09035 R09036 R09037 R09096 R09097 R09106
PATHWAY     ko00071  Fatty acid metabolism
            ko00770  Pantothenate and CoA biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.34        1.1.1.88        1.1.1.-         1.2.1.10
            1.2.1.17        1.2.1.18        1.2.1.25        1.2.1.27
            1.2.1.42        1.2.1.44        1.2.1.50        1.2.1.51
            1.2.1.52        1.2.1.57        1.2.1.58        1.2.3.6
            1.2.4.1         1.2.4.2         1.2.7.1         1.2.7.2
            1.2.7.3         1.2.7.7         1.2.7.8         1.3.1.-
            1.8.1.4         1.8.1.10        1.8.1.14        1.8.4.3
            2.3.1.1         2.3.1.2         2.3.1.3         2.3.1.4
            2.3.1.5         2.3.1.6         2.3.1.7         2.3.1.8
            2.3.1.9         2.3.1.10        2.3.1.11        2.3.1.12
            2.3.1.13        2.3.1.14        2.3.1.15        2.3.1.16
            2.3.1.17        2.3.1.18        2.3.1.19        2.3.1.20
            2.3.1.21        2.3.1.22        2.3.1.23        2.3.1.24
            2.3.1.25        2.3.1.26        2.3.1.27        2.3.1.28
            2.3.1.29        2.3.1.30        2.3.1.31        2.3.1.33
            2.3.1.34        2.3.1.36        2.3.1.37        2.3.1.38
            2.3.1.39        2.3.1.42        2.3.1.44        2.3.1.45
            2.3.1.46        2.3.1.47        2.3.1.48        2.3.1.50
            2.3.1.51        2.3.1.52        2.3.1.53        2.3.1.54
            2.3.1.57        2.3.1.58        2.3.1.59        2.3.1.60
            2.3.1.61        2.3.1.62        2.3.1.64        2.3.1.65
            2.3.1.66        2.3.1.67        2.3.1.68        2.3.1.69
            2.3.1.71        2.3.1.74        2.3.1.75        2.3.1.76
            2.3.1.78        2.3.1.79        2.3.1.80        2.3.1.81
            2.3.1.82        2.3.1.84        2.3.1.85        2.3.1.86
            2.3.1.87        2.3.1.88        2.3.1.89        2.3.1.93
            2.3.1.94        2.3.1.95        2.3.1.96        2.3.1.97
            2.3.1.99        2.3.1.100       2.3.1.102       2.3.1.104
            2.3.1.105       2.3.1.106       2.3.1.107       2.3.1.108
            2.3.1.109       2.3.1.110       2.3.1.111       2.3.1.112
            2.3.1.113       2.3.1.114       2.3.1.115       2.3.1.116
            2.3.1.117       2.3.1.118       2.3.1.119       2.3.1.123
            2.3.1.125       2.3.1.126       2.3.1.127       2.3.1.128
            2.3.1.130       2.3.1.131       2.3.1.132       2.3.1.133
            2.3.1.136       2.3.1.137       2.3.1.138       2.3.1.139
            2.3.1.140       2.3.1.142       2.3.1.144       2.3.1.145
            2.3.1.146       2.3.1.150       2.3.1.151       2.3.1.153
            2.3.1.154       2.3.1.155       2.3.1.156       2.3.1.157
            2.3.1.159       2.3.1.160       2.3.1.161       2.3.1.162
            2.3.1.163       2.3.1.164       2.3.1.165       2.3.1.166
            2.3.1.167       2.3.1.168       2.3.1.169       2.3.1.170
            2.3.1.171       2.3.1.172       2.3.1.173       2.3.1.174
            2.3.1.175       2.3.1.176       2.3.1.178       2.3.1.180
            2.3.1.182       2.3.1.183       2.3.1.185       2.3.1.186
            2.3.1.188       2.3.1.-         2.3.2.-         2.3.3.1
            2.3.3.2         2.3.3.3         2.3.3.4         2.3.3.5
            2.3.3.6         2.3.3.7         2.3.3.8         2.3.3.9
            2.3.3.10        2.3.3.11        2.3.3.12        2.3.3.13
            2.3.3.14        2.3.3.-         2.3.-.-         2.6.1.33
            2.7.1.24        2.7.8.7         2.8.3.-         3.1.2.1
            3.1.2.2         3.1.2.3         3.1.2.4         3.1.2.5
            3.1.2.10        3.1.2.11        3.1.2.17        3.1.2.18
            3.1.2.19        3.1.2.20        3.1.2.22        3.1.2.23
            3.1.2.25        3.1.2.26        3.1.2.27        3.1.2.-
            3.2.1.-         4.1.3.36        4.1.3.-         6.2.1.1
            6.2.1.2         6.2.1.3         6.2.1.4         6.2.1.5
            6.2.1.6         6.2.1.7         6.2.1.8         6.2.1.9
            6.2.1.10        6.2.1.11        6.2.1.12        6.2.1.13
            6.2.1.14        6.2.1.15        6.2.1.16        6.2.1.17
            6.2.1.18        6.2.1.23        6.2.1.24        6.2.1.25
            6.2.1.26        6.2.1.27        6.2.1.28        6.2.1.30
            6.2.1.31        6.2.1.32        6.2.1.33        6.2.1.34
            6.2.1.-
DBLINKS     CAS: 85-61-0
            PubChem: 3312
            ChEBI: 15346
            KNApSAcK: C00007258
            PDB-CCD: COA COZ
            3DMET: B04618
            NIKKAJI: J192.630F
ATOM        48
            1   N4y N    26.6636  -23.0637
            2   C1y C    26.1362  -25.2783
            3   C8y C    24.4373  -23.0637
            4   C8x C    26.6694  -21.7808
            5   O2x O    25.0819  -24.5166
            6   C1y C    25.7497  -26.4792
            7   C8y C    24.4373  -21.7808
            8   N5x N    23.3184  -23.7198
            9   N5x N    25.5564  -21.1305
            10  C1y C    24.0448  -25.2606
            11  C1y C    24.4490  -26.4792
            12  O1a O    26.4295  -27.3644
            13  C8y C    23.3184  -21.1422
            14  C8x C    22.2169  -23.0637
            15  C1b C    22.8556  -24.8856
            16  O2b O    23.7988  -27.3931
            17  N5x N    22.2169  -21.7808
            18  N1a N    23.3184  -19.9351
            19  O2b O    21.1797  -25.7818
            20  P1b P    22.4454  -27.3814
            21  P1b P    19.0770  -25.7351
            22  O1c O    22.4692  -26.0987
            23  O1c O    21.2677  -27.3408
            24  O1c O    22.5037  -28.6644
            25  O2c O    19.0770  -28.5001
            26  O1c O    19.0887  -24.3763
            27  O1c O    17.8697  -25.7818
            28  P1b P    19.0827  -31.1712
            29  O2b O    20.4127  -31.1420
            30  O1c O    19.1352  -32.6768
            31  O1c O    17.8056  -31.1478
            32  C1b C    21.5081  -30.5091
            33  C1d C    22.6153  -31.1420
            34  C1c C    23.7168  -30.5091
            35  C1a C    22.5978  -32.2784
            36  C1a C    22.5861  -29.8996
            37  C5a C    24.8240  -31.1420
            38  O1a O    23.7168  -29.4420
            39  N1b N    25.9254  -30.5091
            40  O5a O    24.8240  -32.3491
            41  C1b C    27.0268  -31.1420
            42  C1b C    28.1340  -30.5091
            43  C5a C    29.2354  -31.1420
            44  N1b N    30.3369  -30.5091
            45  O5a O    29.2354  -32.4191
            46  C1b C    31.4441  -31.1420
            47  C1b C    32.5455  -30.5034
            48  S1a S    33.6467  -31.1420
BOND        50
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  11 1
            50   14  17 1
///
ENTRY       C00011                      Compound
NAME        CO2;
            Carbon dioxide
FORMULA     CO2
MASS        43.9898
REMARK      Same as: D00004
REACTION    R00005 R00006 R00013 R00014 R00024 R00042 R00047 R00131
            R00132 R00134 R00149 R00150 R00152 R00178 R00207 R00209
            R00210 R00211 R00213 R00214 R00215 R00216 R00217 R00218
            R00219 R00224 R00226 R00233 R00254 R00261 R00265 R00267
            R00268 R00272 R00273 R00276 R00296 R00319 R00341 R00345
            R00346 R00374 R00397 R00431 R00449 R00451 R00462 R00469
            R00474 R00484 R00489 R00519 R00522 R00559 R00566 R00621
            R00636 R00656 R00665 R00670 R00679 R00681 R00685 R00690
            R00691 R00698 R00699 R00705 R00706 R00709 R00726 R00732
            R00733 R00736 R00813 R00818 R00821 R00822 R00823 R00825
            R00830 R00905 R00918 R00922 R00923 R00935 R00941 R00965
            R00973 R00983 R00990 R00993 R00994 R00995 R01033 R01121
            R01152 R01167 R01196 R01197 R01199 R01210 R01211 R01221
            R01238 R01252 R01281 R01297 R01299 R01366 R01372 R01373
            R01377 R01384 R01386 R01390 R01393 R01412 R01437 R01528
            R01563 R01613 R01614 R01629 R01630 R01633 R01634 R01635
            R01649 R01651 R01652 R01682 R01699 R01700 R01701 R01702
            R01703 R01728 R01730 R01749 R01750 R01751 R01764 R01860
            R01879 R01905 R01908 R01933 R01934 R01936 R01940 R01974
            R02055 R02080 R02160 R02190 R02223 R02224 R02243 R02279
            R02359 R02397 R02398 R02423 R02444 R02445 R02447 R02450
            R02466 R02486 R02487 R02488 R02489 R02505 R02518 R02520
            R02521 R02551 R02552 R02561 R02562 R02602 R02636 R02669
            R02672 R02673 R02701 R02763 R02768 R02831 R02861 R02947
            R02948 R02952 R02972 R03008 R03009 R03015 R03028 R03092
            R03126 R03127 R03137 R03145 R03146 R03171 R03178 R03182
            R03197 R03210 R03215 R03218 R03219 R03220 R03247 R03269
            R03341 R03348 R03367 R03376 R03425 R03451 R03461 R03470
            R03508 R03546 R03567 R03590 R03640 R03674 R03737 R03739
            R03747 R03758 R03806 R03807 R03809 R03812 R03854 R03894
            R03907 R03995 R04009 R04036 R04053 R04063 R04073 R04078
            R04133 R04135 R04142 R04172 R04189 R04209 R04223 R04225
            R04276 R04323 R04328 R04355 R04380 R04397 R04483 R04515
            R04666 R04698 R04709 R04726 R04732 R04784 R04857 R04874
            R04885 R04909 R04918 R04952 R04957 R04960 R04963 R04968
            R04972 R04985 R04986 R05036 R05037 R05039 R05087 R05097
            R05103 R05128 R05129 R05144 R05149 R05165 R05169 R05171
            R05173 R05188 R05189 R05190 R05228 R05229 R05292 R05293
            R05301 R05302 R05309 R05314 R05320 R05331 R05344 R05373
            R05374 R05375 R05376 R05377 R05390 R05419 R05453 R05457
            R05464 R05466 R05468 R05469 R05539 R05540 R05545 R05546
            R05562 R05603 R05617 R05632 R05636 R05704 R05713 R05722
            R05723 R05735 R05774 R05778 R05782 R05813 R05825 R05837
            R05857 R06063 R06064 R06322 R06323 R06326 R06327 R06335
            R06336 R06337 R06338 R06448 R06453 R06458 R06459 R06480
            R06481 R06482 R06483 R06510 R06530 R06539 R06540 R06551
            R06568 R06585 R06604 R06605 R06614 R06632 R06635 R06636
            R06637 R06641 R06643 R06644 R06645 R06649 R06669 R06686
            R06758 R06759 R06779 R06830 R06858 R06866 R06895 R06915
            R06925 R06936 R06939 R06973 R07125 R07128 R07149 R07157
            R07160 R07161 R07184 R07185 R07186 R07187 R07190 R07214
            R07250 R07251 R07253 R07305 R07312 R07313 R07316 R07329
            R07366 R07367 R07368 R07401 R07406 R07494 R07500 R07599
            R07601 R07603 R07650 R07658 R07758 R07762 R07775 R07949
            R07981 R07983 R07987 R07988 R07989 R07993 R07996 R07997
            R08050 R08081 R08082 R08111 R08112 R08113 R08160 R08165
            R08214 R08215 R08220 R08228 R08305 R08308 R08328 R08549
            R08566 R08567 R08610 R08611 R08621 R08625 R08629 R08636
            R08642 R08646 R08648 R08649 R08652 R08655 R08656 R08663
            R08664 R08665 R08670 R08672 R08673 R08674 R08675 R08682
            R08684 R08764 R08772 R08782 R08796 R08797 R08805 R08806
            R08807 R08808 R08809 R08810 R08869 R08907 R08972 R08974
            R08976 R09081 R09082 R09094 R09139 R09158 R09164 R09166
PATHWAY     ko00230  Purine metabolism
            ko00260  Glycine, serine and threonine metabolism
            ko00330  Arginine and proline metabolism
            ko00460  Cyanoamino acid metabolism
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00680  Methane metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            ko00791  Atrazine degradation
            ko00910  Nitrogen metabolism
            ko01100  Metabolic pathways
            ko04964  Proximal tubule bicarbonate reclamation
            ko04966  Collecting duct acid secretion
            ko04970  Salivary secretion
            ko04971  Gastric acid secretion
            ko04972  Pancreatic secretion
ENZYME      1.1.1.38        1.1.1.39        1.1.1.40        1.1.1.41
            1.1.1.42        1.1.1.44        1.1.1.83        1.1.1.84
            1.1.1.85        1.1.1.87        1.1.1.92        1.1.1.170
            1.1.1.262       1.1.1.270       1.1.1.286       1.1.1.-
            1.1.3.19        1.2.1.2         1.2.1.18        1.2.1.25
            1.2.1.27        1.2.1.43        1.2.1.51        1.2.1.52
            1.2.1.58        1.2.2.1         1.2.2.2         1.2.2.3
            1.2.2.4         1.2.3.3         1.2.3.4         1.2.3.6
            1.2.3.13        1.2.3.-         1.2.4.1         1.2.4.2
            1.2.4.4         1.2.4.-         1.2.7.1         1.2.7.2
            1.2.7.3         1.2.7.4         1.2.7.7         1.2.7.8
            1.2.99.2        1.2.99.5        1.3.1.12        1.3.1.13
            1.3.1.25        1.3.1.43        1.3.1.53        1.3.1.67
            1.3.1.68        1.3.1.78        1.3.1.79        1.3.1.-
            1.3.3.3         1.3.99.7        1.3.99.22       1.3.-.-
            1.4.4.2         1.4.99.5        1.5.1.6         1.7.3.3
            1.8.1.4         1.8.1.5         1.11.1.3        1.11.1.7
            1.13.11.23      1.13.11.27      1.13.11.46      1.13.11.-
            1.13.12.1       1.13.12.2       1.13.12.3       1.13.12.4
            1.13.12.5       1.13.12.6       1.13.12.7       1.13.12.8
            1.13.12.9       1.13.12.13      1.13.12.-       1.13.99.3
            1.14.11.1       1.14.11.2       1.14.11.3       1.14.11.4
            1.14.11.6       1.14.11.7       1.14.11.8       1.14.11.9
            1.14.11.10      1.14.11.11      1.14.11.12      1.14.11.13
            1.14.11.14      1.14.11.15      1.14.11.16      1.14.11.17
            1.14.11.18      1.14.11.19      1.14.11.20      1.14.11.21
            1.14.11.22      1.14.11.23      1.14.11.24      1.14.11.25
            1.14.11.26      1.14.11.-       1.14.12.1       1.14.12.13
            1.14.13.1       1.14.13.27      1.14.13.41      1.14.13.64
            1.14.13.72      1.14.13.-       1.14.17.4       1.14.20.1
            1.14.99.21      1.14.99.-       2.1.1.132       2.1.2.10
            2.2.1.5         2.2.1.6         2.2.1.7         2.2.1.9
            2.3.1.12        2.3.1.37        2.3.1.41        2.3.1.47
            2.3.1.50        2.3.1.61        2.3.1.74        2.3.1.85
            2.3.1.86        2.3.1.94        2.3.1.95        2.3.1.111
            2.3.1.119       2.3.1.146       2.3.1.151       2.3.1.156
            2.3.1.159       2.3.1.161       2.3.1.165       2.3.1.170
            2.3.1.179       2.3.1.180       2.3.1.-         2.4.2.19
            2.5.1.74        2.5.1.-         2.7.1.40 (C)    2.7.2.2
            2.7.8.23        3.1.1.1         3.1.1.78        3.1.1.82
            3.5.1.5         3.5.1.6         3.5.1.7         3.5.1.20
            3.5.1.29        3.5.1.53        3.5.1.54        3.5.1.58
            3.5.1.59        3.5.1.64        3.5.1.66        3.5.1.75
            3.5.1.77        3.5.1.84        3.5.1.87        3.5.2.15
            3.5.3.9         3.5.3.19        3.5.3.21        3.5.3.23
            3.5.3.-         4.1.1.1         4.1.1.2         4.1.1.3
            4.1.1.4         4.1.1.5         4.1.1.6         4.1.1.7
            4.1.1.8         4.1.1.9         4.1.1.11        4.1.1.12
            4.1.1.14        4.1.1.15        4.1.1.16        4.1.1.17
            4.1.1.18        4.1.1.19        4.1.1.20        4.1.1.21
            4.1.1.22        4.1.1.23        4.1.1.24        4.1.1.25
            4.1.1.28        4.1.1.29        4.1.1.30        4.1.1.31
            4.1.1.32        4.1.1.33        4.1.1.34        4.1.1.35
            4.1.1.36        4.1.1.37        4.1.1.38        4.1.1.39
            4.1.1.40        4.1.1.41        4.1.1.42        4.1.1.43
            4.1.1.44        4.1.1.45        4.1.1.46        4.1.1.47
            4.1.1.48        4.1.1.49        4.1.1.50        4.1.1.51
            4.1.1.52        4.1.1.53        4.1.1.54        4.1.1.55
            4.1.1.56        4.1.1.57        4.1.1.58        4.1.1.59
            4.1.1.60        4.1.1.61        4.1.1.62        4.1.1.63
            4.1.1.64        4.1.1.65        4.1.1.66        4.1.1.67
            4.1.1.68        4.1.1.69        4.1.1.70        4.1.1.71
            4.1.1.72        4.1.1.73        4.1.1.74        4.1.1.75
            4.1.1.76        4.1.1.77        4.1.1.78        4.1.1.79
            4.1.1.80        4.1.1.81        4.1.1.82        4.1.1.83
            4.1.1.84        4.1.1.85        4.1.1.86        4.1.1.-
            4.2.1.1         4.2.1.41        4.2.1.51        4.2.1.91
            4.2.1.104       4.3.1.13        5.5.1.1         6.3.3.3
            6.3.4.16        6.4.1.6         6.4.1.-         6.4.-.-
DBLINKS     CAS: 124-38-9
            PubChem: 3313
            ChEBI: 16526
            PDB-CCD: CO2
            3DMET: B01131
            NIKKAJI: J43.600C
ATOM        3
            1   C0  C    21.8400  -11.9918
            2   O0  O    20.6288  -12.6940
            3   O0  O    23.0512  -12.6940
BOND        2
            1     1   2 2
            2     1   3 2
///
ENTRY       C00012                      Compound
NAME        Peptide
FORMULA     C2H4NO2R(C2H2NOR)n
REACTION    R00135 R00234 R01578 R01687 R04159 R04869 R04935
PATHWAY     ko00330  Arginine and proline metabolism
            ko02010  ABC transporters
ENZYME      2.3.1.88        2.3.2.2         3.4.11.5        3.4.-.-
DBLINKS     PubChem: 3314
            ChEBI: 16670
ATOM        11
            1   N1a N    17.9900  -14.8400
            2   C1c C    19.2024  -14.1400
            3   C5a C    20.4149  -14.8400
            4   N1b N    21.6273  -14.1400
            5   C1c C    22.8397  -14.8400
            6   C6a C    24.0522  -14.1400
            7   O6a O    25.2646  -14.8400
            8   O6a O    24.0522  -12.7403
            9   O5a O    20.4149  -16.2398
            10  R   R    22.8397  -16.2399
            11  R   R    19.2024  -12.7402
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     3   9 2
            9     5  10 1
            10    2  11 1
BRACKET     1    20.0900  -15.4700   20.0900  -13.2300
            1    23.1000  -13.3000   23.1000  -15.5400
            1  n
  ORIGINAL  1    3   4   5   9  10
  REPEAT    1
///
ENTRY       C00013                      Compound
NAME        Diphosphate;
            Diphosphoric acid;
            Pyrophosphate;
            Pyrophosphoric acid;
            PPi
FORMULA     P2H4O7
MASS        177.9432
REACTION    R00004 R00012 R00087 R00089 R00137 R00138 R00161 R00177
            R00189 R00190 R00206 R00235 R00257 R00289 R00316 R00320
            R00336 R00346 R00375 R00376 R00377 R00378 R00379 R00381
            R00389 R00390 R00416 R00425 R00426 R00434 R00435 R00436
            R00441 R00442 R00443 R00444 R00483 R00502 R00515 R00529
            R00574 R00578 R00584 R00662 R00686 R00687 R00702 R00720
            R00735 R00764 R00856 R00885 R00910 R00912 R00925 R00948
            R00954 R00956 R00966 R00979 R00982 R01044 R01071 R01072
            R01073 R01074 R01075 R01117 R01122 R01132 R01164 R01176
            R01229 R01230 R01231 R01271 R01280 R01300 R01354 R01357
            R01381 R01406 R01407 R01422 R01471 R01490 R01504 R01532
            R01558 R01598 R01616 R01657 R01658 R01659 R01668 R01723
            R01724 R01799 R01855 R01870 R01890 R01943 R01951 R01954
            R01991 R02003 R02004 R02006 R02009 R02010 R02011 R02012
            R02013 R02038 R02061 R02064 R02065 R02073 R02100 R02142
            R02194 R02221 R02226 R02255 R02305 R02306 R02307 R02309
            R02311 R02328 R02329 R02432 R02473 R02539 R02590 R02599
            R02634 R02699 R02711 R02718 R02720 R02794 R02872 R02918
            R02921 R02943 R02986 R03005 R03016 R03035 R03038 R03067
            R03077 R03098 R03149 R03209 R03223 R03286 R03318 R03348
            R03351 R03375 R03473 R03531 R03541 R03631 R03646 R03647
            R03648 R03650 R03651 R03652 R03654 R03655 R03656 R03657
            R03658 R03659 R03660 R03661 R03662 R03663 R03664 R03665
            R03699 R03799 R03828 R03876 R03917 R03932 R04030 R04035
            R04036 R04038 R04068 R04157 R04158 R04215 R04218 R04230
            R04231 R04247 R04274 R04312 R04346 R04378 R04449 R04507
            R04520 R04562 R04563 R04580 R04582 R04604 R04638 R04733
            R04771 R04773 R04795 R04870 R04929 R05000 R05092 R05193
            R05222 R05451 R05452 R05467 R05537 R05555 R05556 R05577
            R05578 R05611 R05612 R05613 R05615 R05616 R05617 R05620
            R05633 R05644 R05669 R05765 R05766 R06120 R06223 R06284
            R06299 R06300 R06301 R06302 R06303 R06304 R06305 R06313
            R06368 R06409 R06410 R06447 R06515 R06523 R06583 R06746
            R06751 R06757 R06769 R06777 R06778 R06858 R06944 R07267
            R07269 R07270 R07271 R07272 R07273 R07283 R07284 R07307
            R07325 R07416 R07459 R07475 R07500 R07630 R07631 R07632
            R07640 R07646 R07647 R07648 R07649 R07652 R07770 R07830
            R07887 R07916 R08003 R08051 R08052 R08057 R08088 R08117
            R08144 R08199 R08218 R08231 R08237 R08238 R08243 R08244
            R08245 R08370 R08373 R08374 R08395 R08396 R08400 R08528
            R08529 R08540 R08541 R08542 R08543 R08545 R08546 R08576
            R08578 R08691 R08695 R08696 R08697 R08700 R08733 R08738
            R08743 R08747 R08748 R08749 R08750 R08751 R08752 R08753
            R08782 R08845 R08867 R08872 R08898 R08948 R08950 R08951
            R08952 R08966 R08992 R08993 R09040 R09047 R09057 R09058
            R09064 R09065 R09067 R09111 R09115 R09116 R09117 R09119
            R09120 R09121 R09123 R09140
PATHWAY     ko00190  Oxidative phosphorylation
            ko05012  Parkinson's disease
ENZYME      1.2.1.30        1.2.1.31        1.13.12.7       2.4.2.7
            2.4.2.8         2.4.2.9         2.4.2.10        2.4.2.11
            2.4.2.12        2.4.2.14        2.4.2.17        2.4.2.18
            2.4.2.19        2.4.2.20        2.4.2.22        2.4.2.-
            2.5.1.1         2.5.1.3         2.5.1.6         2.5.1.10
            2.5.1.11        2.5.1.15        2.5.1.20        2.5.1.21
            2.5.1.27        2.5.1.28        2.5.1.29        2.5.1.30
            2.5.1.31        2.5.1.32        2.5.1.33        2.5.1.34
            2.5.1.35        2.5.1.36        2.5.1.39        2.5.1.41
            2.5.1.42        2.5.1.62        2.5.1.67        2.5.1.68
            2.5.1.69        2.5.1.70        2.5.1.71        2.5.1.74
            2.5.1.75        2.5.1.-         2.7.1.79        2.7.1.80
            2.7.1.90        2.7.1.143       2.7.2.12        2.7.4.1
            2.7.7.1         2.7.7.2         2.7.7.3         2.7.7.4
            2.7.7.6         2.7.7.7         2.7.7.9         2.7.7.10
            2.7.7.11        2.7.7.13        2.7.7.14        2.7.7.15
            2.7.7.18        2.7.7.19        2.7.7.21        2.7.7.23
            2.7.7.24        2.7.7.25        2.7.7.27        2.7.7.28
            2.7.7.30        2.7.7.31        2.7.7.32        2.7.7.33
            2.7.7.34        2.7.7.38        2.7.7.39        2.7.7.40
            2.7.7.41        2.7.7.42        2.7.7.43        2.7.7.44
            2.7.7.45        2.7.7.46        2.7.7.47        2.7.7.48
            2.7.7.49        2.7.7.50        2.7.7.52        2.7.7.54
            2.7.7.55        2.7.7.57        2.7.7.58        2.7.7.59
            2.7.7.60        2.7.7.62        2.7.7.63        2.7.7.64
            2.7.7.65        2.7.7.67        2.7.7.-         2.7.9.1
            2.7.99.1        2.8.1.4         3.1.7.1         3.1.7.2
            3.1.7.3         3.1.7.4         3.1.7.5         3.5.4.25
            3.5.4.30        3.6.1.1         3.6.1.8         3.6.1.12
            3.6.1.19        3.6.1.23        3.6.1.25        3.6.1.31
            3.6.1.-         4.1.1.38        4.2.3.6         4.2.3.7
            4.2.3.8         4.2.3.9         4.2.3.10        4.2.3.11
            4.2.3.13        4.2.3.14        4.2.3.15        4.2.3.16
            4.2.3.17        4.2.3.18        4.2.3.19        4.2.3.20
            4.2.3.21        4.2.3.22        4.2.3.23        4.2.3.24
            4.2.3.25        4.2.3.26        4.2.3.27        4.2.3.28
            4.2.3.29        4.2.3.30        4.2.3.32        4.2.3.33
            4.2.3.34        4.2.3.35        4.2.3.37        4.2.3.39
            4.2.3.42        4.2.3.43        4.2.3.44        4.2.3.-
            4.6.1.1         4.6.1.2         4.6.1.6         5.1.1.11
            6.1.1.1         6.1.1.2         6.1.1.3         6.1.1.4
            6.1.1.5         6.1.1.6         6.1.1.7         6.1.1.9
            6.1.1.10        6.1.1.11        6.1.1.12        6.1.1.13
            6.1.1.14        6.1.1.15        6.1.1.16        6.1.1.17
            6.1.1.18        6.1.1.19        6.1.1.20        6.1.1.21
            6.1.1.22        6.1.1.23        6.1.1.24        6.1.1.25
            6.1.1.26        6.1.1.27        6.2.1.1         6.2.1.2
            6.2.1.3         6.2.1.7         6.2.1.8         6.2.1.11
            6.2.1.12        6.2.1.14        6.2.1.15        6.2.1.16
            6.2.1.17        6.2.1.19        6.2.1.20        6.2.1.22
            6.2.1.23        6.2.1.24        6.2.1.25        6.2.1.26
            6.2.1.27        6.2.1.28        6.2.1.30        6.2.1.31
            6.2.1.32        6.2.1.33        6.2.1.-         6.3.1.1
            6.3.1.5         6.3.1.7         6.3.2.1         6.3.2.5
            6.3.2.11        6.3.2.14        6.3.2.18        6.3.2.19
            6.3.2.21        6.3.2.24        6.3.2.26        6.3.3.4
            6.3.4.1         6.3.4.5         6.3.4.8         6.3.4.9
            6.3.4.10        6.3.4.11        6.3.4.15        6.3.5.1
            6.3.5.2         6.3.5.4         6.5.1.1         6.5.1.3
            6.5.1.4
DBLINKS     CAS: 2466-09-3
            PubChem: 3315
            ChEBI: 18361 29888
            KNApSAcK: C00019561
            PDB-CCD: PPV
            3DMET: B00003
            NIKKAJI: J43.595C
ATOM        9
            1   P1b P    22.2269  -20.0662
            2   O2c O    23.5190  -20.0779
            3   O1c O    21.0165  -20.0779
            4   O1c O    22.2851  -21.4754
            5   O1c O    22.2617  -18.4642
            6   P1b P    24.8933  -20.0837
            7   O1c O    24.9401  -21.4811
            8   O1c O    26.1797  -20.0662
            9   O1c O    24.9107  -18.4582
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 1
            8     6   9 2
///
ENTRY       C00014                      Compound
NAME        NH3;
            Ammonia
FORMULA     NH3
MASS        17.0265
REMARK      Same as: D02916
REACTION    R00005 R00018 R00084 R00088 R00123 R00131 R00141 R00143
            R00145 R00146 R00148 R00149 R00150 R00152 R00153 R00181
            R00189 R00193 R00195 R00213 R00220 R00221 R00223 R00243
            R00248 R00250 R00253 R00254 R00256 R00269 R00270 R00277
            R00279 R00283 R00284 R00321 R00347 R00348 R00357 R00359
            R00364 R00365 R00366 R00396 R00445 R00446 R00447 R00469
            R00482 R00483 R00484 R00485 R00486 R00490 R00524 R00532
            R00540 R00552 R00568 R00571 R00581 R00606 R00648 R00654
            R00665 R00671 R00673 R00675 R00676 R00677 R00681 R00682
            R00688 R00689 R00697 R00728 R00729 R00737 R00748 R00749
            R00765 R00782 R00790 R00823 R00825 R00905 R00917 R00974
            R00980 R00985 R00996 R00997 R00999 R01001 R01031 R01032
            R01053 R01076 R01088 R01134 R01149 R01151 R01152 R01168
            R01212 R01221 R01230 R01244 R01258 R01259 R01268 R01283
            R01285 R01286 R01340 R01342 R01374 R01410 R01411 R01416
            R01434 R01469 R01485 R01544 R01560 R01563 R01579 R01586
            R01619 R01649 R01650 R01663 R01676 R01685 R01710 R01853
            R01854 R01874 R01878 R01887 R01922 R01937 R01938 R02145
            R02150 R02173 R02190 R02196 R02197 R02233 R02273 R02280
            R02286 R02302 R02322 R02325 R02359 R02382 R02408 R02423
            R02457 R02485 R02529 R02532 R02540 R02556 R02605 R02612
            R02613 R02618 R02621 R02622 R02711 R02712 R02755 R02815
            R02908 R02922 R02923 R02938 R02953 R02974 R03030 R03046
            R03093 R03096 R03139 R03148 R03180 R03188 R03349 R03358
            R03459 R03528 R03540 R03542 R03593 R03613 R03696 R03800
            R03804 R03887 R03909 R03960 R03983 R04011 R04012 R04025
            R04027 R04058 R04125 R04140 R04189 R04200 R04201 R04239
            R04283 R04300 R04341 R04349 R04397 R04641 R04666 R04674
            R04687 R04688 R04731 R04770 R04857 R04890 R04893 R04907
            R04908 R04930 R04941 R04975 R05030 R05077 R05079 R05156
            R05169 R05170 R05172 R05185 R05186 R05279 R05280 R05334
            R05358 R05546 R05551 R05552 R05554 R05562 R05563 R05569
            R05574 R05585 R05590 R05591 R05712 R05758 R05780 R05782
            R05783 R05861 R06124 R06131 R06132 R06133 R06134 R06137
            R06138 R06154 R06740 R06852 R06967 R06968 R06969 R06970
            R06971 R07164 R07165 R07166 R07167 R07173 R07226 R07307
            R07316 R07400 R07415 R07598 R07634 R07641 R07700 R07782
            R07793 R07855 R07984 R08170 R08221 R08228 R08305 R08308
            R08348 R08365 R08514 R08569 R08583 R08637 R08654 R08660
            R08667 R08686 R08698 R08846 R08920
PATHWAY     ko00230  Purine metabolism
            ko00250  Alanine, aspartate and glutamate metabolism
            ko00260  Glycine, serine and threonine metabolism
            ko00330  Arginine and proline metabolism
            ko00460  Cyanoamino acid metabolism
            ko00910  Nitrogen metabolism
            ko01100  Metabolic pathways
            ko04964  Proximal tubule bicarbonate reclamation
            ko04966  Collecting duct acid secretion
            ko05110  Vibrio cholerae infection
            ko05120  Epithelial cell signaling in Helicobacter pylori infection
ENZYME      1.1.1.84 (C)    1.3.99.15       1.4.1.1         1.4.1.2
            1.4.1.3         1.4.1.4         1.4.1.5         1.4.1.7
            1.4.1.8         1.4.1.9         1.4.1.10        1.4.1.11
            1.4.1.12        1.4.1.15        1.4.1.16        1.4.1.18
            1.4.1.19        1.4.1.20        1.4.1.21        1.4.1.-
            1.4.2.1         1.4.2.-         1.4.3.1         1.4.3.2
            1.4.3.3         1.4.3.4         1.4.3.5         1.4.3.7
            1.4.3.8         1.4.3.10        1.4.3.11        1.4.3.12
            1.4.3.13        1.4.3.14        1.4.3.15        1.4.3.16
            1.4.3.19        1.4.3.20        1.4.3.21        1.4.3.22
            1.4.3.-         1.4.4.2         1.4.99.1        1.4.99.2
            1.4.99.3        1.4.99.4        1.4.-.-         1.5.1.-
            1.7.1.7         1.7.1.10        1.7.2.2         1.7.7.1
            1.7.99.1        1.7.99.8        1.8.1.4         1.13.12.15
            1.13.12.-       1.13.99.3       1.14.12.1       1.14.12.14
            1.14.12.-       1.14.13.35      1.14.-.-        1.18.6.1
            1.19.6.1        1.21.4.2        2.1.1.21        2.1.2.10
            2.3.2.1         2.3.2.5         2.3.2.7         2.3.2.13
            2.3.2.14        2.5.1.44        2.5.1.48        2.5.1.61
            2.7.1.62        2.7.2.2         2.7.3.8         2.7.7.51
            3.5.1.1         3.5.1.2         3.5.1.3         3.5.1.4
            3.5.1.5         3.5.1.6         3.5.1.7         3.5.1.12
            3.5.1.19        3.5.1.20        3.5.1.29        3.5.1.30
            3.5.1.35        3.5.1.38        3.5.1.42        3.5.1.43
            3.5.1.44        3.5.1.49        3.5.1.50        3.5.1.53
            3.5.1.54        3.5.1.57        3.5.1.59        3.5.1.66
            3.5.1.67        3.5.1.73        3.5.1.75        3.5.1.77
            3.5.1.84        3.5.1.86        3.5.1.87        3.5.1.107
            3.5.1.-         3.5.2.18        3.5.3.5         3.5.3.6
            3.5.3.9         3.5.3.12        3.5.3.13        3.5.3.15
            3.5.3.19        3.5.3.21        3.5.3.23        3.5.3.-
            3.5.4.1         3.5.4.2         3.5.4.3         3.5.4.4
            3.5.4.5         3.5.4.6         3.5.4.7         3.5.4.8
            3.5.4.11        3.5.4.12        3.5.4.13        3.5.4.14
            3.5.4.15        3.5.4.17        3.5.4.18        3.5.4.20
            3.5.4.21        3.5.4.22        3.5.4.23        3.5.4.24
            3.5.4.26        3.5.4.28        3.5.4.30        3.5.4.-
            3.5.5.1         3.5.5.2         3.5.5.4         3.5.5.5
            3.5.5.6         3.5.5.7         3.5.5.8         3.5.99.4
            3.5.99.5        3.5.99.6        3.5.99.7        3.5.99.-
            4.1.3.27        4.1.99.1        4.1.99.2        4.2.1.87
            4.2.1.104       4.2.3.2         4.3.1.1         4.3.1.2
            4.3.1.3         4.3.1.4         4.3.1.6         4.3.1.7
            4.3.1.9         4.3.1.10        4.3.1.12        4.3.1.13
            4.3.1.14        4.3.1.15        4.3.1.16        4.3.1.17
            4.3.1.18        4.3.1.19        4.3.1.20        4.3.1.22
            4.3.1.23        4.3.1.24        4.3.1.25        4.3.1.-
            4.4.1.1         4.4.1.2         4.4.1.6         4.4.1.8
            4.4.1.11        4.4.1.13        4.4.1.15        4.4.1.25
            4.4.1.-         4.5.1.2         4.5.1.4         5.3.1.-
            6.3.1.1         6.3.1.2         6.3.1.4         6.3.1.5
            6.3.1.7         6.3.2.22        6.3.4.1         6.3.4.2
            6.3.4.7         6.3.4.16        6.3.5.1         6.3.5.2
            6.3.5.4         6.3.5.5         6.3.5.-
DBLINKS     CAS: 7664-41-7
            PubChem: 3316
            ChEBI: 16134
            KNApSAcK: C00007267
            PDB-CCD: NH3
            3DMET: B00004
            NIKKAJI: J3.748F
ATOM        1
            1   N0  N    20.7200  -15.4700
BOND        0
///
ENTRY       C00015                      Compound
NAME        UDP;
            Uridine 5'-diphosphate
FORMULA     C9H14N2O12P2
MASS        404.0022
REMARK      Same as: G10619
REACTION    R00155 R00156 R00157 R00158 R00159 R00292 R00414 R00417
            R00438 R00503 R00506 R00516 R00659 R00766 R00769 R00806
            R00809 R00836 R00853 R00854 R00967 R01005 R01008 R01192
            R01205 R01240 R01304 R01383 R01472 R01474 R01497 R01500
            R01722 R01912 R01928 R01994 R01995 R01996 R01997 R02018
            R02113 R02118 R02119 R02158 R02179 R02183 R02256 R02335
            R02358 R02380 R02388 R02389 R02478 R02502 R02594 R02654
            R02689 R02691 R02707 R02709 R02716 R02717 R02737 R02789
            R02790 R02791 R02889 R02897 R02902 R02932 R02951 R03078
            R03079 R03091 R03094 R03118 R03190 R03213 R03238 R03267
            R03268 R03297 R03354 R03380 R03486 R03490 R03513 R03514
            R03526 R03547 R03548 R03558 R03565 R03573 R03574 R03588
            R03589 R03594 R03605 R03625 R03679 R03680 R03681 R03686
            R03710 R03797 R03880 R03928 R03981 R03996 R04005 R04016
            R04041 R04071 R04108 R04127 R04182 R04296 R04322 R04334
            R04335 R04343 R04352 R04353 R04354 R04359 R04377 R04423
            R04431 R04451 R04469 R04477 R04491 R04493 R04494 R04495
            R04526 R04531 R04548 R04575 R04577 R04579 R04584 R04603
            R04606 R04607 R04610 R04615 R04619 R04631 R04636 R04642
            R04644 R04645 R04653 R04654 R04659 R04662 R04665 R04683
            R04900 R04948 R05032 R05080 R05083 R05107 R05108 R05109
            R05110 R05111 R05164 R05191 R05324 R05325 R05327 R05566
            R05631 R05662 R05769 R05882 R06047 R06048 R06534 R06535
            R06536 R06546 R06611 R06795 R06802 R06803 R06804 R06805
            R06808 R06810 R06811 R06812 R06813 R06814 R06818 R06819
            R06820 R06826 R06827 R06828 R06829 R06867 R07106 R07258
            R07259 R07260 R07266 R07332 R07333 R07334 R07335 R07336
            R07337 R07338 R07339 R07340 R07397 R07426 R07574 R07575
            R07661 R07718 R07720 R07729 R07740 R07753 R07874 R07875
            R07877 R07878 R07879 R07903 R07911 R07912 R07913 R07914
            R07923 R07932 R08013 R08021 R08022 R08075 R08076 R08128
            R08164 R08259 R08261 R08262 R08263 R08369 R08533 R08534
            R08615 R08661 R08668 R08687 R08813 R08814 R08816 R08817
            R08822 R08824 R08830 R08839 R08859 R08894 R08900
PATHWAY     ko00240  Pyrimidine metabolism
            ko00908  Zeatin biosynthesis
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      1.17.4.1        2.4.1.11        2.4.1.12        2.4.1.13
            2.4.1.14        2.4.1.15        2.4.1.16        2.4.1.17
            2.4.1.22        2.4.1.23        2.4.1.34        2.4.1.35
            2.4.1.37        2.4.1.38        2.4.1.39        2.4.1.40
            2.4.1.41        2.4.1.43        2.4.1.44        2.4.1.45
            2.4.1.46        2.4.1.47        2.4.1.50        2.4.1.52
            2.4.1.53        2.4.1.56        2.4.1.58        2.4.1.62
            2.4.1.63        2.4.1.66        2.4.1.70        2.4.1.71
            2.4.1.73        2.4.1.74        2.4.1.78        2.4.1.79
            2.4.1.80        2.4.1.81        2.4.1.85        2.4.1.86
            2.4.1.87        2.4.1.88        2.4.1.90        2.4.1.91
            2.4.1.92        2.4.1.94        2.4.1.96        2.4.1.102
            2.4.1.103       2.4.1.104       2.4.1.105       2.4.1.106
            2.4.1.111       2.4.1.114       2.4.1.115       2.4.1.116
            2.4.1.117       2.4.1.118       2.4.1.120       2.4.1.121
            2.4.1.123       2.4.1.126       2.4.1.127       2.4.1.128
            2.4.1.135       2.4.1.136       2.4.1.137       2.4.1.138
            2.4.1.141       2.4.1.143       2.4.1.144       2.4.1.145
            2.4.1.146       2.4.1.147       2.4.1.148       2.4.1.149
            2.4.1.150       2.4.1.153       2.4.1.155       2.4.1.156
            2.4.1.157       2.4.1.158       2.4.1.159       2.4.1.160
            2.4.1.163       2.4.1.164       2.4.1.165       2.4.1.167
            2.4.1.170       2.4.1.171       2.4.1.172       2.4.1.173
            2.4.1.175       2.4.1.176       2.4.1.177       2.4.1.178
            2.4.1.179       2.4.1.180       2.4.1.181       2.4.1.182
            2.4.1.183       2.4.1.185       2.4.1.186       2.4.1.187
            2.4.1.188       2.4.1.189       2.4.1.190       2.4.1.191
            2.4.1.192       2.4.1.193       2.4.1.194       2.4.1.195
            2.4.1.196       2.4.1.198       2.4.1.201       2.4.1.202
            2.4.1.203       2.4.1.205       2.4.1.206       2.4.1.208
            2.4.1.209       2.4.1.210       2.4.1.212       2.4.1.215
            2.4.1.218       2.4.1.219       2.4.1.220       2.4.1.223
            2.4.1.224       2.4.1.225       2.4.1.226       2.4.1.227
            2.4.1.228       2.4.1.234       2.4.1.236       2.4.1.237
            2.4.1.238       2.4.1.239       2.4.1.240       2.4.1.241
            2.4.1.-         2.4.2.24        2.4.2.25        2.4.2.32
            2.4.2.34        2.4.2.35        2.4.2.40        2.4.2.-
            2.7.1.11        2.7.1.40        2.7.1.48        2.7.4.4
            2.7.4.6         2.7.4.10        2.7.4.14        2.7.4.22
            2.7.7.8         3.2.1.-         3.6.1.5         3.6.1.6
            3.6.1.39        5.1.3.14
DBLINKS     CAS: 58-98-0
            PubChem: 3317
            ChEBI: 17659
            KNApSAcK: C00007313
            3DMET: B01132
            NIKKAJI: J4.595K
ATOM        25
            1   C1y C    26.3100  -16.8173
            2   N4y N    27.8071  -16.2488
            3   O2x O    25.2182  -16.0175
            4   C1y C    25.9013  -18.1892
            5   C8y C    28.9453  -16.9676
            6   C8x C    27.7648  -14.8466
            7   C1y C    24.0799  -16.8523
            8   C1y C    24.4943  -18.1892
            9   O1a O    26.7244  -19.3158
            10  N4x N    30.1743  -16.2797
            11  O5x O    28.9979  -18.3620
            12  C8x C    28.9755  -14.1560
            13  C1b C    22.7432  -16.4203
            14  O1a O    23.6655  -19.3099
            15  C8y C    30.1963  -14.8785
            16  O2b O    21.7508  -17.3952
            17  O5x O    31.4207  -14.1973
            18  P1b P    20.3555  -17.3952
            19  O2c O    18.9603  -17.3952
            20  O1c O    20.3497  -18.7904
            21  O1c O    20.3497  -16.0001
            22  P1b P    17.5650  -17.3895
            23  O1c O    17.5534  -18.7846
            24  O1c O    16.1641  -17.3895
            25  O1c O    17.5534  -15.9884
BOND        26
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25    7   8 1
            26   12  15 1
///
ENTRY       C00016                      Compound
NAME        FAD;
            Flavin adenine dinucleotide
FORMULA     C27H33N9O15P2
MASS        785.1571
REMARK      Same as: D00005
REACTION    R00160 R00161 R00408 R00807 R00848 R00924 R01175 R01257
            R01279 R01741 R02205 R02487 R02560 R02925 R02979 R03295
            R03534 R03683 R03704 R03777 R03857 R03978 R03990 R04092
            R04095 R04547 R04592 R04751 R04754 R05488 R05537 R06233
            R06613 R06747 R06943 R07220 R07636 R07888 R07892 R07896
            R07934 R07950 R08092 R08553
PATHWAY     ko00740  Riboflavin metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.158 (C)   1.1.2.4 (C)     1.1.3.3 (C)     1.1.3.4 (C)
            1.1.3.8 (C)     1.1.3.10 (C)    1.1.3.12 (C)    1.1.3.13 (C)
            1.1.3.17 (C)    1.1.3.19 (C)    1.1.3.21 (C)    1.1.3.23 (C)
            1.1.3.37 (C)    1.1.3.38 (C)    1.1.5.3         1.1.5.4
            1.1.99.2        1.1.99.3        1.1.99.3 (C)    1.1.99.4 (C)
            1.1.99.6 (C)    1.1.99.9 (C)    1.1.99.10 (C)   1.1.99.13
            1.1.99.13 (C)   1.1.99.16 (C)   1.1.99.18 (C)   1.1.99.21
            1.1.99.21 (C)   1.2.1.36 (C)    1.2.1.58 (C)    1.2.2.2 (C)
            1.2.3.1 (C)     1.2.3.3 (C)     1.2.3.4 (C)     1.2.3.6 (C)
            1.2.3.7 (C)     1.3.1.14 (C)    1.3.1.15 (C)    1.3.1.31 (C)
            1.3.1.52 (C)    1.3.3.1 (C)     1.3.3.6         1.3.3.6 (C)
            1.3.3.12 (C)    1.3.5.1 (C)     1.3.99.1        1.3.99.1 (C)
            1.3.99.2        1.3.99.2 (C)    1.3.99.3        1.3.99.3 (C)
            1.3.99.7        1.3.99.7 (C)    1.3.99.10       1.3.99.10 (C)
            1.3.99.13       1.3.99.13 (C)   1.3.99.-        1.4.1.13 (C)
            1.4.3.1 (C)     1.4.3.2 (C)     1.4.3.3 (C)     1.4.3.4 (C)
            1.4.3.10 (C)    1.4.3.11 (C)    1.4.3.12 (C)    1.4.3.15 (C)
            1.4.3.16 (C)    1.4.7.1 (C)     1.4.99.1 (C)    1.5.1.20 (C)
            1.5.3.1 (C)     1.5.3.2 (C)     1.5.3.5 (C)     1.5.3.6 (C)
            1.5.3.10 (C)    1.5.3.11 (C)    1.5.5.1 (C)     1.5.99.2 (C)
            1.5.99.3        1.5.99.6 (C)    1.5.99.8 (C)    1.5.-.-
            1.6.1.1 (C)     1.6.2.2 (C)     1.6.2.4 (C)     1.6.2.5 (C)
            1.6.5.2 (C)     1.6.5.3 (C)     1.6.6.9         1.6.99.1 (C)
            1.6.99.3 (C)    1.6.99.6 (C)    1.7.1.1 (C)     1.7.1.2 (C)
            1.7.1.3 (C)     1.7.1.4 (C)     1.7.2.1 (C)     1.7.99.1 (C)
            1.8.1.2 (C)     1.8.1.4 (C)     1.8.1.7 (C)     1.8.1.9 (C)
            1.8.1.10 (C)    1.8.1.12 (C)    1.8.3.3 (C)     1.8.99.2
            1.8.99.2 (C)    1.10.3.4 (C)    1.11.1.1 (C)    1.12.1.2 (C)
            1.13.11.32 (C)  1.13.12.1 (C)   1.13.12.2 (C)   1.14.12.3 (C)
            1.14.12.4 (C)   1.14.12.5 (C)   1.14.12.10 (C)  1.14.13.1 (C)
            1.14.13.2 (C)   1.14.13.3 (C)   1.14.13.4 (C)   1.14.13.5 (C)
            1.14.13.6 (C)   1.14.13.7 (C)   1.14.13.8 (C)   1.14.13.9 (C)
            1.14.13.10 (C)  1.14.13.18 (C)  1.14.13.19 (C)  1.14.13.20 (C)
            1.14.13.22 (C)  1.14.13.23 (C)  1.14.13.24 (C)  1.14.13.27 (C)
            1.14.13.29 (C)  1.14.13.32 (C)  1.14.13.33 (C)  1.14.13.40 (C)
            1.14.13.63 (C)  1.14.13.64 (C)  1.14.13.-       1.14.21.6 (C)
            1.14.99.3       1.14.99.7 (C)   1.14.99.21 (C)  1.16.1.3 (C)
            1.16.1.4 (C)    1.16.1.5 (C)    1.16.1.6 (C)    1.17.1.5 (C)
            1.17.3.2 (C)    1.17.99.1 (C)   1.17.99.5       1.18.1.1 (C)
            1.18.1.2 (C)    1.21.99.1 (C)   2.1.1.13 (C)    2.1.1.74
            2.1.1.148       2.2.1.6 (C)     2.7.7.2         3.6.1.9
            3.6.1.18        4.1.1.47 (C)    4.1.99.3 (C)    4.6.1.15
DBLINKS     CAS: 146-14-5
            PubChem: 3318
            ChEBI: 16238
            KNApSAcK: C00001500
            PDB-CCD: FAD
            3DMET: B04619
            NIKKAJI: J39.053D
ATOM        53
            1   N4x N    20.7900  -12.8800
            2   C8y C    20.7900  -14.2800
            3   N5x N    21.9800  -14.9800
            4   C8y C    23.2400  -14.2800
            5   C8y C    23.2400  -12.8800
            6   C8y C    21.9800  -12.1800
            7   N4y N    24.4300  -14.9800
            8   C8y C    25.6200  -14.2800
            9   C8y C    25.6200  -12.8800
            10  N5x N    24.4300  -12.1800
            11  C8x C    26.8800  -14.9800
            12  C8y C    28.0700  -14.2800
            13  C8y C    28.0700  -12.8800
            14  C8x C    26.8800  -12.1800
            15  O5x O    21.9800  -10.7800
            16  O5x O    19.6000  -14.9800
            17  C1a C    29.2600  -12.1800
            18  C1a C    29.2600  -14.9800
            19  C1b C    24.4300  -17.2900
            20  C1c C    25.6200  -17.9900
            21  C1c C    26.8100  -17.2900
            22  C1c C    28.0000  -17.9900
            23  C1b C    29.1900  -17.2900
            24  O2b O    30.3800  -17.9900
            25  O1a O    25.6200  -19.3900
            26  O1a O    28.0000  -19.3900
            27  O1a O    26.8100  -15.8900
            28  P1b P    31.7800  -17.9900
            29  O2c O    33.1800  -17.9900
            30  O1c O    31.7800  -16.5900
            31  O1c O    31.7800  -19.3900
            32  P1b P    34.5800  -17.9900
            33  O2b O    35.9800  -17.9900
            34  O1c O    34.5800  -16.5900
            35  O1c O    34.5800  -19.3900
            36  C1y C    38.4300  -17.9900
            37  C1b C    37.2400  -17.2900
            38  C1y C    38.8500  -19.3200
            39  C1y C    40.2500  -19.3200
            40  C1y C    40.6700  -17.9900
            41  O2x O    39.5500  -17.1500
            42  O1a O    38.0100  -20.4400
            43  O1a O    41.0200  -20.5100
            44  N5x N    38.5000  -13.9300
            45  C8x C    38.5000  -15.3300
            46  N5x N    39.6900  -16.0300
            47  C8y C    40.9500  -15.3300
            48  C8y C    40.9500  -13.9300
            49  C8y C    39.6900  -13.2300
            50  N4y N    42.2800  -15.7500
            51  C8x C    43.0500  -14.6300
            52  N5x N    42.2800  -13.5100
            53  N1a N    39.6900  -11.8300
BOND        58
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    6  15 2
            18    2  16 2
            19   13  17 1
            20   12  18 1
            21    7  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   20  25 1 #Up
            28   22  26 1 #Up
            29   21  27 1 #Down
            30   24  28 1
            31   28  29 1
            32   28  30 2
            33   28  31 1
            34   29  32 1
            35   32  33 1
            36   32  34 2
            37   32  35 1
            38   36  37 1 #Up
            39   33  37 1
            40   36  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   36  41 1
            45   38  42 1 #Down
            46   39  43 1 #Down
            47   44  45 2
            48   45  46 1
            49   46  47 2
            50   47  48 1
            51   48  49 2
            52   44  49 1
            53   47  50 1
            54   50  51 1
            55   51  52 2
            56   48  52 1
            57   40  50 1 #Up
            58   49  53 1
///
ENTRY       C00017                      Compound
NAME        Protein
FORMULA     C2H4NO2R(C2H2NOR)n
REACTION    R00162 R00164 R00165 R00166 R00168 R00169 R00170 R00172
            R01407 R01705 R02420 R03813 R03862 R04313
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko00450  Selenoamino acid metabolism
ENZYME      2.3.2.6         2.3.2.8         2.4.1.113       2.7.11.1
            2.7.11.8        2.7.11.9        2.7.11.10       2.7.11.11
            2.7.11.12       2.7.11.13       2.7.11.17       2.7.11.21
            2.7.11.22       2.7.11.24       2.7.11.25       2.7.11.30
            2.7.12.1        2.7.12.2        3.1.2.22        3.1.3.16
            3.4.-.-         6.2.1.19
DBLINKS     PubChem: 3319
            ChEBI: 16541
ATOM        11
            1   N1a N    23.5200  -21.2800
            2   C1c C    24.7100  -20.5800
            3   C5a C    25.9700  -21.2800
            4   N1b N    27.1600  -20.5800
            5   O5a O    25.9700  -22.6800
            6   C1c C    28.3500  -21.2800
            7   R   R    28.3500  -22.6800
            8   C6a C    29.6100  -20.5800
            9   O6a O    29.6100  -19.1800
            10  O6a O    30.8000  -21.2800
            11  R   R    24.7100  -19.1800
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     6   7 1 #Down
            7     6   8 1
            8     8   9 2
            9     8  10 1
            10    2  11 1 #Up
BRACKET     1    25.8300  -23.5900   25.8300  -19.1100
            1    28.4900  -19.1100   28.4900  -23.5900
            1  n
  ORIGINAL  1    3   4   5   6   7
  REPEAT    1
///
ENTRY       C00018                      Compound
NAME        Pyridoxal phosphate;
            Pyridoxal 5-phosphate;
            Pyridoxal 5'-phosphate;
            PLP
FORMULA     C8H10NO6P
MASS        247.0246
REMARK
REACTION    R00173 R00174 R00277 R00278 R01147 R01580 R06631 R06634
            R07456
PATHWAY     ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.5         1.4.4.2 (C)     2.1.2.1 (C)     2.1.2.5 (C)
            2.3.1.29 (C)    2.3.1.37 (C)    2.3.1.47 (C)    2.3.1.50 (C)
            2.4.1.1 (C)     2.5.1.47 (C)    2.5.1.48 (C)    2.6.1.1 (C)
            2.6.1.2 (C)     2.6.1.3 (C)     2.6.1.4 (C)     2.6.1.5 (C)
            2.6.1.6 (C)     2.6.1.7 (C)     2.6.1.8 (C)     2.6.1.9 (C)
            2.6.1.11 (C)    2.6.1.12 (C)    2.6.1.13 (C)    2.6.1.14 (C)
            2.6.1.15 (C)    2.6.1.17 (C)    2.6.1.18 (C)    2.6.1.19 (C)
            2.6.1.21 (C)    2.6.1.24 (C)    2.6.1.26 (C)    2.6.1.27 (C)
            2.6.1.33 (C)    2.6.1.34 (C)    2.6.1.35 (C)    2.6.1.36 (C)
            2.6.1.37 (C)    2.6.1.39 (C)    2.6.1.42 (C)    2.6.1.43 (C)
            2.6.1.44 (C)    2.6.1.45 (C)    2.6.1.46 (C)    2.6.1.47 (C)
            2.6.1.48 (C)    2.6.1.49 (C)    2.6.1.50 (C)    2.6.1.51 (C)
            2.6.1.52 (C)    2.6.1.54        2.6.1.55 (C)    2.6.1.57 (C)
            2.6.1.59 (C)    2.6.1.62 (C)    2.6.1.64 (C)    2.6.1.65 (C)
            2.6.1.67 (C)    2.6.1.72 (C)    2.7.1.35        2.9.1.1 (C)
            3.1.3.74        3.5.99.7 (C)    3.7.1.3 (C)     4.1.1.12 (C)
            4.1.1.14 (C)    4.1.1.15 (C)    4.1.1.16 (C)    4.1.1.17 (C)
            4.1.1.18 (C)    4.1.1.19 (C)    4.1.1.20 (C)    4.1.1.22 (C)
            4.1.1.24 (C)    4.1.1.25 (C)    4.1.1.28 (C)    4.1.1.29 (C)
            4.1.1.53 (C)    4.1.1.64 (C)    4.1.1.65 (C)    4.1.2.5 (C)
            4.1.2.26 (C)    4.1.2.27 (C)    4.1.99.1 (C)    4.1.99.2 (C)
            4.2.1.20 (C)    4.2.1.22 (C)    4.2.1.50 (C)    4.2.3.1 (C)
            4.2.3.2 (C)     4.3.1.9 (C)     4.3.1.13 (C)    4.3.1.15 (C)
            4.3.1.17 (C)    4.3.1.18 (C)    4.3.1.19 (C)    4.3.1.20 (C)
            4.4.1.1 (C)     4.4.1.2 (C)     4.4.1.4 (C)     4.4.1.6 (C)
            4.4.1.8 (C)     4.4.1.10 (C)    4.4.1.11 (C)    4.4.1.13 (C)
            4.4.1.14 (C)    4.4.1.16 (C)    4.5.1.2 (C)     4.5.1.5 (C)
            5.1.1.1 (C)     5.1.1.2 (C)     5.1.1.9 (C)     5.1.1.10 (C)
            5.4.3.2 (C)     5.4.3.5 (C)     5.4.3.8 (C)
DBLINKS     CAS: 54-47-7
            PubChem: 3320
            ChEBI: 18405
            KNApSAcK: C00007503
            PDB-CCD: PLP
            3DMET: B00005
            NIKKAJI: J10.690I
ATOM        16
            1   C8y C    21.3604  -16.5137
            2   C8y C    20.1343  -15.8139
            3   C8x C    21.3604  -17.9260
            4   C1b C    22.5672  -15.8073
            5   C8y C    18.9274  -16.5137
            6   C4a C    20.1278  -14.4208
            7   N5x N    20.1343  -18.6384
            8   O2b O    23.7741  -16.5072
            9   C8y C    18.9274  -17.9260
            10  O1a O    17.7141  -15.8139
            11  O4a O    21.3347  -13.7146
            12  P1b P    25.1544  -16.5263
            13  C1a C    17.7141  -18.6192
            14  O1c O    26.5475  -16.5263
            15  O1c O    25.1480  -18.0660
            16  O1c O    25.1544  -14.9934
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    7   9 2
///
ENTRY       C00019                      Compound
NAME        S-Adenosyl-L-methionine;
            S-Adenosylmethionine;
            AdoMet;
            SAM
FORMULA     C15H22N6O5S
MASS        398.1372
REACTION    R00075 R00175 R00177 R00178 R00179 R00180 R00367 R00380
            R00594 R00595 R00596 R00597 R00598 R00599 R00600 R00601
            R00649 R00650 R00683 R00827 R00984 R01078 R01153 R01159
            R01169 R01188 R01189 R01190 R01235 R01239 R01269 R01320
            R01349 R01675 R01721 R01883 R01942 R01972 R01973 R02037
            R02056 R02144 R02155 R02157 R02174 R02175 R02379 R02384
            R02533 R02534 R02572 R02623 R02627 R02667 R02808 R02858
            R02859 R02862 R02882 R02910 R02917 R02920 R02931 R02961
            R02982 R03003 R03019 R03072 R03111 R03112 R03130 R03194
            R03229 R03231 R03304 R03366 R03410 R03411 R03424 R03456
            R03554 R03571 R03587 R03623 R03633 R03701 R03721 R03725
            R03726 R03731 R03746 R03788 R03805 R03832 R03835 R03875
            R03922 R03934 R03938 R03943 R03948 R03950 R04013 R04033
            R04062 R04077 R04145 R04169 R04190 R04237 R04301 R04332
            R04396 R04398 R04421 R04427 R04436 R04481 R04496 R04505
            R04691 R04692 R04705 R04707 R04710 R04711 R04713 R04714
            R04715 R04716 R04717 R04718 R04719 R04762 R04763 R04764
            R04772 R04858 R04866 R04867 R04881 R04887 R04905 R04931
            R04981 R04983 R04988 R04990 R04993 R05035 R05122 R05123
            R05149 R05162 R05179 R05180 R05181 R05182 R05211 R05212
            R05213 R05214 R05216 R05219 R05303 R05323 R05520 R05532
            R05614 R05673 R05674 R05676 R05754 R05755 R05756 R05757
            R05759 R05760 R05763 R05764 R05776 R05808 R05809 R05810
            R05811 R05813 R05834 R05881 R05885 R06427 R06432 R06435
            R06439 R06456 R06476 R06477 R06478 R06479 R06564 R06574
            R06575 R06576 R06577 R06578 R06627 R06675 R06680 R06715
            R06719 R06749 R06750 R06754 R06767 R06771 R06774 R06794
            R06807 R06815 R06816 R06824 R06859 R06868 R06869 R06895
            R07232 R07233 R07234 R07235 R07236 R07237 R07238 R07239
            R07240 R07241 R07242 R07243 R07244 R07251 R07330 R07331
            R07375 R07481 R07501 R07504 R07521 R07524 R07527 R07529
            R07535 R07722 R07724 R07767 R07768 R07773 R07774 R07775
            R07917 R07919 R07920 R07921 R07922 R08151 R08236 R08239
            R08246 R08410 R08441 R08446 R08449 R08455 R08465 R08467
            R08468 R08469 R08479 R08537 R08538 R08547 R08769 R08771
            R08774 R08781 R08783 R08787 R08788 R08789 R08791 R08793
            R08794 R08803 R08804 R08862 R08873 R08875 R08893 R08932
            R08939 R08940 R08973 R08987 R09062 R09063 R09072 R09073
            R09177
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00330  Arginine and proline metabolism
            ko00908  Zeatin biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.-.-         1.3.99.22       1.16.1.8        1.97.1.4
            2.1.1.1         2.1.1.2         2.1.1.4         2.1.1.6
            2.1.1.7         2.1.1.8         2.1.1.9         2.1.1.10
            2.1.1.11        2.1.1.12        2.1.1.15        2.1.1.16
            2.1.1.17        2.1.1.18        2.1.1.20        2.1.1.22
            2.1.1.25        2.1.1.26        2.1.1.27        2.1.1.28
            2.1.1.29        2.1.1.31        2.1.1.32        2.1.1.33
            2.1.1.34        2.1.1.35        2.1.1.36        2.1.1.37
            2.1.1.38        2.1.1.39        2.1.1.40        2.1.1.41
            2.1.1.42        2.1.1.43        2.1.1.44        2.1.1.46
            2.1.1.47        2.1.1.48        2.1.1.49        2.1.1.50
            2.1.1.51        2.1.1.52        2.1.1.53        2.1.1.55
            2.1.1.56        2.1.1.57        2.1.1.59        2.1.1.60
            2.1.1.61        2.1.1.62        2.1.1.64        2.1.1.65
            2.1.1.66        2.1.1.67        2.1.1.68        2.1.1.69
            2.1.1.70        2.1.1.71        2.1.1.72        2.1.1.75
            2.1.1.76        2.1.1.77        2.1.1.78        2.1.1.79
            2.1.1.80        2.1.1.82        2.1.1.83        2.1.1.84
            2.1.1.85        2.1.1.87        2.1.1.88        2.1.1.89
            2.1.1.91        2.1.1.94        2.1.1.95        2.1.1.96
            2.1.1.97        2.1.1.98        2.1.1.99        2.1.1.100
            2.1.1.101       2.1.1.102       2.1.1.103       2.1.1.104
            2.1.1.105       2.1.1.106       2.1.1.107       2.1.1.108
            2.1.1.109       2.1.1.110       2.1.1.111       2.1.1.112
            2.1.1.113       2.1.1.114       2.1.1.115       2.1.1.116
            2.1.1.117       2.1.1.118       2.1.1.119       2.1.1.120
            2.1.1.121       2.1.1.122       2.1.1.123       2.1.1.124
            2.1.1.125       2.1.1.126       2.1.1.127       2.1.1.128
            2.1.1.129       2.1.1.130       2.1.1.131       2.1.1.132
            2.1.1.133       2.1.1.136       2.1.1.137       2.1.1.139
            2.1.1.140       2.1.1.141       2.1.1.142       2.1.1.143
            2.1.1.144       2.1.1.145       2.1.1.146       2.1.1.147
            2.1.1.149       2.1.1.150       2.1.1.151       2.1.1.152
            2.1.1.153       2.1.1.154       2.1.1.155       2.1.1.156
            2.1.1.157       2.1.1.158       2.1.1.159       2.1.1.160
            2.1.1.161       2.1.1.162       2.1.1.-         2.3.1.161
            2.3.1.184       2.5.1.4         2.5.1.6         2.5.1.24
            2.5.1.25        2.5.1.38        2.5.1.43        2.6.1.62
            2.8.1.6         2.8.1.8         3.1.21.3 (C)    3.1.21.5 (C)
            3.3.1.2         4.1.1.50        4.4.1.14        5.4.3.2 (C)
DBLINKS     CAS: 29908-03-0
            PubChem: 3321
            ChEBI: 15414
            KNApSAcK: C00007347
            PDB-CCD: SAM
            3DMET: B04620
            NIKKAJI: J23.293I
ATOM        27
            1   N4y N    32.3871  -21.3899
            2   C8y C    33.4464  -22.1272
            3   C1y C    31.0877  -21.8054
            4   C8x C    32.8611  -19.9912
            5   C8y C    34.6811  -21.2202
            6   N5x N    33.5810  -23.5496
            7   O2x O    29.9523  -20.9568
            8   C1y C    30.6606  -23.0579
            9   N5x N    34.3067  -19.9971
            10  C8y C    35.9395  -21.7762
            11  C8x C    34.9094  -24.1407
            12  C1y C    28.8461  -21.7468
            13  C1y C    29.2794  -23.0579
            14  O1a O    31.0702  -24.3922
            15  N5x N    36.0975  -23.2627
            16  N1a N    37.0455  -20.9509
            17  C1b C    27.5470  -21.3372
            18  O1a O    28.8286  -24.3864
            19  S0  S    26.4350  -22.1740 #+
            20  C1b C    25.2176  -21.4717
            21  C1a C    26.4470  -23.5670
            22  C1b C    24.0062  -22.1682
            23  C1c C    22.8004  -21.4717
            24  C6a C    21.5891  -22.1682
            25  N1a N    22.8004  -20.0674
            26  O7a O    20.3777  -21.4717 #-
            27  O6a O    21.5891  -23.5670
BOND        29
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   24  27 2
            27    5   9 1
            28   11  15 1
            29   12  13 1
///
ENTRY       C00020                      Compound
NAME        AMP;
            Adenosine 5'-monophosphate;
            Adenylic acid;
            Adenylate;
            5'-AMP;
            5'-Adenylic acid;
            5'-Adenosine monophosphate;
            Adenosine 5'-phosphate
FORMULA     C10H14N5O7P
MASS        347.0631
REMARK      Same as: D02769
REACTION    R00085 R00087 R00103 R00122 R00127 R00157 R00160 R00181
            R00182 R00183 R00184 R00185 R00187 R00188 R00189 R00190
            R00191 R00199 R00206 R00235 R00236 R00257 R00322 R00333
            R00381 R00382 R00389 R00390 R00429 R00436 R00483 R00531
            R00542 R00578 R00619 R00686 R00735 R00860 R00910 R00912
            R00925 R00926 R00951 R00982 R01049 R01054 R01075 R01083
            R01164 R01176 R01230 R01231 R01280 R01300 R01357 R01406
            R01407 R01422 R01423 R01490 R01558 R01568 R01571 R01598
            R01616 R01723 R01885 R01943 R01954 R01991 R02194 R02221
            R02255 R02473 R02539 R02677 R02699 R02711 R02718 R02794
            R02918 R02986 R03004 R03036 R03038 R03209 R03258 R03286
            R03474 R03503 R03570 R03595 R03631 R03646 R03647 R03648
            R03650 R03651 R03652 R03654 R03655 R03656 R03657 R03658
            R03659 R03660 R03661 R03662 R03663 R03664 R03665 R03762
            R03876 R03932 R04030 R04036 R04038 R04157 R04230 R04274
            R04449 R04507 R04562 R04563 R04580 R04582 R04604 R04773
            R04863 R04870 R04927 R05145 R05193 R05451 R05452 R05467
            R05537 R05577 R05578 R05620 R05625 R05717 R05735 R05804
            R05805 R06368 R06409 R06410 R06515 R06583 R06731 R06746
            R06751 R06769 R06777 R06778 R06944 R07176 R07325 R07416
            R07636 R07640 R07646 R07771 R07887 R08088 R08117 R08218
            R08244 R08553 R08576 R08578 R08700 R08733 R08738 R08743
            R08872 R09084 R09085 R09086
PATHWAY     ko00230  Purine metabolism
            ko00908  Zeatin biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04150  mTOR signaling pathway
            ko05012  Parkinson's disease
ENZYME      1.2.1.30        1.2.1.31        1.6.99.5 (I)    1.8.4.9
            1.8.4.10        1.8.99.2        1.13.12.7       2.4.1.1 (E)
            2.4.2.7         2.4.2.8         2.5.1.27        2.7.1.20
            2.7.1.74        2.7.1.114       2.7.1.118       2.7.1.146
            2.7.1.147       2.7.4.3         2.7.4.10        2.7.6.1
            2.7.6.2         2.7.6.3         2.7.6.4         2.7.6.5
            2.7.7.63        2.7.9.1         2.7.9.2         2.7.9.3
            2.7.9.-         2.8.1.4         3.1.3.5         3.1.3.7
            3.1.4.15        3.1.4.17        3.1.4.53        3.1.22.5 (I)
            3.2.2.4         3.5.4.6         3.5.4.17        3.6.1.5
            3.6.1.8         3.6.1.9         3.6.1.13        3.6.1.17
            3.6.1.18        3.6.1.20        3.6.1.21        3.6.1.22
            3.6.1.29        3.6.1.-         3.6.2.1         4.3.2.2
            4.6.1.15        5.1.1.11        6.1.1.1         6.1.1.2
            6.1.1.3         6.1.1.4         6.1.1.5         6.1.1.6
            6.1.1.7         6.1.1.9         6.1.1.10        6.1.1.11
            6.1.1.12        6.1.1.13        6.1.1.14        6.1.1.15
            6.1.1.16        6.1.1.17        6.1.1.18        6.1.1.19
            6.1.1.20        6.1.1.21        6.1.1.22        6.1.1.23
            6.1.1.24        6.1.1.25        6.1.1.26        6.1.1.27
            6.2.1.1         6.2.1.2         6.2.1.3         6.2.1.7
            6.2.1.8         6.2.1.11        6.2.1.12        6.2.1.14
            6.2.1.15        6.2.1.16        6.2.1.17        6.2.1.19
            6.2.1.20        6.2.1.22        6.2.1.23        6.2.1.24
            6.2.1.25        6.2.1.26        6.2.1.27        6.2.1.28
            6.2.1.30        6.2.1.31        6.2.1.32        6.2.1.33
            6.2.1.-         6.3.1.1         6.3.1.5         6.3.1.7
            6.3.2.1         6.3.2.5         6.3.2.11        6.3.2.14
            6.3.2.18        6.3.2.19        6.3.2.21        6.3.2.24
            6.3.2.26        6.3.3.4         6.3.4.1         6.3.4.5
            6.3.4.9         6.3.4.10        6.3.4.11        6.3.4.15
            6.3.5.1         6.3.5.2         6.3.5.4         6.4.1.6
            6.5.1.1         6.5.1.2         6.5.1.3         6.5.1.4
DBLINKS     CAS: 61-19-8
            PubChem: 3322
            ChEBI: 16027
            KNApSAcK: C00019347
            PDB-CCD: A AMP
            3DMET: B01133
            NIKKAJI: J4.814C
ATOM        23
            1   N4y N    26.8561  -17.8969
            2   C8y C    27.9291  -18.6376
            3   C1y C    25.5732  -18.3168
            4   C8x C    27.3401  -16.4973
            5   C8y C    29.1654  -17.7277
            6   N5x N    28.0632  -20.0603
            7   O2x O    24.4302  -17.4595
            8   C1y C    25.1416  -19.5706
            9   N5x N    28.7923  -16.5032
            10  C8y C    30.4251  -18.2818
            11  C8x C    29.3928  -20.6493
            12  C1y C    23.3223  -18.2584
            13  C1y C    23.7537  -19.5706
            14  O1a O    25.8007  -20.7077
            15  N5x N    30.5883  -19.7747
            16  N1a N    31.5329  -17.4538
            17  C1b C    21.9985  -17.8270
            18  O1a O    23.3047  -20.8944
            19  O2b O    20.9605  -18.7541
            20  P1b P    19.5609  -18.7541
            21  O1c O    19.5552  -20.1537
            22  O1c O    18.1673  -18.7541
            23  O1c O    19.5552  -17.3604
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    5   9 1
            24   11  15 1
            25   12  13 1
///
ENTRY       C00021                      Compound
NAME        S-Adenosyl-L-homocysteine;
            S-Adenosylhomocysteine
FORMULA     C14H20N6O5S
MASS        384.1216
REACTION    R00192 R00193 R00194 R00367 R00380 R00594 R00595 R00596
            R00597 R00598 R00599 R00600 R00601 R00649 R00650 R00683
            R00827 R00984 R01153 R01159 R01169 R01188 R01189 R01190
            R01235 R01239 R01269 R01320 R01349 R01675 R01721 R01883
            R01942 R01972 R01973 R02037 R02056 R02144 R02155 R02157
            R02174 R02175 R02379 R02384 R02533 R02534 R02572 R02623
            R02627 R02667 R02808 R02858 R02859 R02862 R02882 R02910
            R02917 R02920 R02931 R02961 R02982 R03003 R03111 R03112
            R03130 R03194 R03229 R03304 R03366 R03410 R03411 R03424
            R03456 R03554 R03571 R03587 R03623 R03633 R03701 R03721
            R03725 R03731 R03746 R03788 R03805 R03832 R03835 R03875
            R03922 R03934 R03938 R03943 R03948 R03950 R04013 R04033
            R04062 R04077 R04145 R04169 R04190 R04237 R04301 R04332
            R04396 R04398 R04421 R04427 R04436 R04481 R04496 R04505
            R04691 R04692 R04705 R04707 R04711 R04713 R04714 R04715
            R04716 R04717 R04718 R04719 R04762 R04763 R04764 R04772
            R04858 R04866 R04867 R04881 R04887 R04905 R04931 R04981
            R04983 R04988 R04990 R04993 R05035 R05122 R05123 R05149
            R05162 R05179 R05180 R05181 R05182 R05211 R05212 R05213
            R05214 R05216 R05219 R05303 R05323 R05520 R05532 R05614
            R05673 R05674 R05676 R05754 R05755 R05756 R05757 R05759
            R05760 R05763 R05764 R05776 R05808 R05809 R05810 R05811
            R05813 R05834 R05881 R05885 R06427 R06432 R06435 R06439
            R06456 R06476 R06477 R06478 R06479 R06564 R06574 R06575
            R06576 R06577 R06578 R06627 R06675 R06680 R06715 R06719
            R06749 R06750 R06754 R06767 R06771 R06774 R06794 R06807
            R06815 R06816 R06824 R06859 R06868 R06869 R07232 R07233
            R07234 R07235 R07236 R07237 R07238 R07239 R07240 R07241
            R07242 R07243 R07244 R07251 R07330 R07331 R07375 R07481
            R07501 R07504 R07521 R07524 R07527 R07529 R07535 R07722
            R07724 R07773 R07774 R07775 R07917 R07919 R07920 R07921
            R07922 R08151 R08236 R08239 R08246 R08410 R08441 R08446
            R08449 R08455 R08465 R08467 R08468 R08469 R08479 R08537
            R08538 R08547 R08769 R08771 R08774 R08781 R08783 R08787
            R08788 R08789 R08791 R08793 R08794 R08803 R08804 R08932
            R08973 R08987 R09062 R09063 R09073 R09177
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko01100  Metabolic pathways
ENZYME      1.16.1.8        2.1.1.1         2.1.1.2         2.1.1.4
            2.1.1.6         2.1.1.7         2.1.1.8         2.1.1.9
            2.1.1.10        2.1.1.11        2.1.1.12        2.1.1.15
            2.1.1.16        2.1.1.17        2.1.1.18        2.1.1.20
            2.1.1.22        2.1.1.25        2.1.1.26        2.1.1.27
            2.1.1.28        2.1.1.29        2.1.1.31        2.1.1.32
            2.1.1.33        2.1.1.34        2.1.1.35        2.1.1.36
            2.1.1.37        2.1.1.38        2.1.1.39        2.1.1.40
            2.1.1.41        2.1.1.42        2.1.1.43        2.1.1.44
            2.1.1.46        2.1.1.47        2.1.1.48        2.1.1.49
            2.1.1.50        2.1.1.51        2.1.1.52        2.1.1.53
            2.1.1.55        2.1.1.56        2.1.1.57        2.1.1.59
            2.1.1.60        2.1.1.61        2.1.1.62        2.1.1.64
            2.1.1.65        2.1.1.66        2.1.1.67        2.1.1.68
            2.1.1.69        2.1.1.70        2.1.1.71        2.1.1.72
            2.1.1.75        2.1.1.76        2.1.1.77        2.1.1.78
            2.1.1.79        2.1.1.80        2.1.1.82        2.1.1.83
            2.1.1.84        2.1.1.85        2.1.1.87        2.1.1.88
            2.1.1.89        2.1.1.91        2.1.1.94        2.1.1.95
            2.1.1.96        2.1.1.97        2.1.1.98        2.1.1.99
            2.1.1.100       2.1.1.101       2.1.1.102       2.1.1.103
            2.1.1.104       2.1.1.105       2.1.1.106       2.1.1.107
            2.1.1.108       2.1.1.109       2.1.1.110       2.1.1.111
            2.1.1.112       2.1.1.113       2.1.1.114       2.1.1.115
            2.1.1.116       2.1.1.117       2.1.1.118       2.1.1.119
            2.1.1.120       2.1.1.121       2.1.1.122       2.1.1.123
            2.1.1.124       2.1.1.125       2.1.1.126       2.1.1.127
            2.1.1.128       2.1.1.129       2.1.1.130       2.1.1.131
            2.1.1.132       2.1.1.133       2.1.1.136       2.1.1.137
            2.1.1.139       2.1.1.140       2.1.1.141       2.1.1.142
            2.1.1.143       2.1.1.144       2.1.1.145       2.1.1.146
            2.1.1.147       2.1.1.149       2.1.1.150       2.1.1.151
            2.1.1.152       2.1.1.153       2.1.1.154       2.1.1.155
            2.1.1.156       2.1.1.157       2.1.1.158       2.1.1.159
            2.1.1.160       2.1.1.161       2.1.1.162       2.1.1.-
            2.3.1.161       3.2.2.9         3.3.1.1         3.5.4.28
DBLINKS     CAS: 979-92-0
            PubChem: 3323
            ChEBI: 16680
            KNApSAcK: C00007230
            PDB-CCD: SAH
            3DMET: B01134
            NIKKAJI: J14.397I
ATOM        26
            1   C1b C    21.0520  -18.4539
            2   S2a S    22.4664  -18.4539
            3   C1b C    20.3448  -17.2291
            4   C1c C    18.9232  -17.2254
            5   N1a N    18.1428  -18.3783
            6   C6a C    18.2193  -15.9985
            7   O6a O    18.9297  -14.7755
            8   O6a O    16.8049  -15.9948
            9   N4y N    27.5033  -15.6046
            10  C8y C    25.2567  -15.6046
            11  C1y C    26.5574  -17.8391
            12  C8x C    27.5091  -14.3039
            13  C8y C    25.2567  -14.3039
            14  N5x N    24.1276  -16.2607
            15  O2x O    25.4933  -17.0706
            16  C1y C    26.1672  -19.0452
            17  N5x N    26.3800  -13.6478
            18  C8y C    24.1276  -13.6596
            19  C8x C    23.0162  -15.6046
            20  C1y C    24.4528  -17.8155
            21  C1y C    24.8607  -19.0452
            22  O1a O    26.9298  -20.0797
            23  N5x N    23.0162  -14.3039
            24  N1a N    24.1276  -12.3052
            25  C1b C    23.2349  -17.4371
            26  O1a O    24.0576  -20.1615
BOND        28
            1     1   3 1
            2     4   6 1
            3     1   2 1
            4     6   7 1
            5     3   4 1
            6     6   8 2
            7     4   5 1 #Down
            8     9  10 1
            9    11   9 1 #Up
            10    9  12 1
            11   10  13 2
            12   10  14 1
            13   11  15 1
            14   11  16 1
            15   12  17 2
            16   13  18 1
            17   14  19 2
            18   15  20 1
            19   16  21 1
            20   16  22 1 #Down
            21   18  23 2
            22   18  24 1
            23   20  25 1 #Up
            24   21  26 1 #Down
            25   25   2 1
            26   13  17 1
            27   19  23 1
            28   20  21 1
///
ENTRY       C00022                      Compound
NAME        Pyruvate;
            Pyruvic acid;
            2-Oxopropanoate;
            2-Oxopropanoic acid;
            Pyroracemic acid
FORMULA     C3H4O3
MASS        88.016
REACTION    R00006 R00008 R00014 R00195 R00196 R00197 R00198 R00199
            R00200 R00203 R00205 R00206 R00207 R00208 R00209 R00210
            R00211 R00212 R00213 R00214 R00215 R00216 R00217 R00218
            R00219 R00220 R00221 R00223 R00224 R00226 R00237 R00258
            R00297 R00324 R00325 R00344 R00350 R00353 R00368 R00369
            R00396 R00398 R00400 R00409 R00430 R00452 R00453 R00470
            R00471 R00532 R00543 R00562 R00572 R00576 R00585 R00659
            R00666 R00673 R00692 R00703 R00704 R00724 R00728 R00750
            R00782 R00906 R00907 R00930 R00985 R00986 R01012 R01031
            R01032 R01064 R01085 R01138 R01147 R01148 R01196 R01215
            R01261 R01285 R01286 R01302 R01335 R01344 R01355 R01447
            R01576 R01584 R01645 R01647 R01683 R01699 R01712 R01782
            R01784 R01811 R01858 R01874 R02050 R02261 R02271 R02292
            R02293 R02320 R02408 R02628 R02721 R02754 R02953 R02970
            R03001 R03037 R03050 R03081 R03105 R03106 R03145 R03277
            R03465 R03502 R03528 R03732 R03796 R03854 R04152 R04187
            R04672 R04861 R04941 R05136 R05298 R05538 R05544 R05553
            R05605 R05636 R05648 R05652 R05861 R06602 R06603 R06913
            R06923 R06934 R07399 R07633 R07634 R07685 R07692 R07713
            R08166 R08170 R08197 R08200 R08253 R08570 R08648 R08654
            R08660 R08667 R08686 R08698 R08714 R09048 R09088
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00020  Citrate cycle (TCA cycle)
            ko00030  Pentose phosphate pathway
            ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
            ko00250  Alanine, aspartate and glutamate metabolism
            ko00260  Glycine, serine and threonine metabolism
            ko00270  Cysteine and methionine metabolism
            ko00290  Valine, leucine and isoleucine biosynthesis
            ko00330  Arginine and proline metabolism
            ko00350  Tyrosine metabolism
            ko00360  Phenylalanine metabolism
            ko00362  Benzoate degradation via hydroxylation
            ko00430  Taurine and hypotaurine metabolism
            ko00473  D-Alanine metabolism
            ko00620  Pyruvate metabolism
            ko00621  Biphenyl degradation
            ko00622  Toluene and xylene degradation
            ko00626  Naphthalene and anthracene degradation
            ko00627  1,4-Dichlorobenzene degradation
            ko00628  Fluorene degradation
            ko00629  Carbazole degradation
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00642  Ethylbenzene degradation
            ko00643  Styrene degradation
            ko00650  Butanoate metabolism
            ko00660  C5-Branched dibasic acid metabolism
            ko00680  Methane metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            ko00730  Thiamine metabolism
            ko00750  Vitamin B6 metabolism
            ko00760  Nicotinate and nicotinamide metabolism
            ko00770  Pantothenate and CoA biosynthesis
            ko00900  Terpenoid backbone biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02060  Phosphotransferase system (PTS)
            ko04930  Type II diabetes mellitus
ENZYME      1.1.1.27        1.1.1.28        1.1.1.38        1.1.1.39
            1.1.1.40        1.1.1.83        1.1.2.3         1.1.2.4
            1.1.2.5         1.1.99.6        1.1.99.7        1.2.1.22
            1.2.1.23        1.2.1.49        1.2.1.51        1.2.2.2
            1.2.3.3         1.2.3.6         1.2.4.1         1.2.7.1
            1.4.1.1         1.4.1.17        1.4.3.3         1.4.3.19
            1.5.1.11        1.5.1.16        1.5.1.17        1.5.1.22
            1.5.1.23        1.5.1.24        1.5.1.26        1.5.1.28
            1.8.1.4         1.21.4.1 (C)    2.1.3.1         2.2.1.6
            2.2.1.7         2.3.1.12        2.3.1.54        2.3.1.182
            2.6.1.2         2.6.1.12        2.6.1.15        2.6.1.18
            2.6.1.21        2.6.1.30        2.6.1.37        2.6.1.40
            2.6.1.41        2.6.1.43        2.6.1.44        2.6.1.46
            2.6.1.47        2.6.1.51        2.6.1.54        2.6.1.56
            2.6.1.58        2.6.1.66        2.6.1.71        2.6.1.77
            2.6.1.84        2.6.1.-         2.6.3.1         2.7.1.40
            2.7.1.121       2.7.3.9         2.7.9.1         2.7.9.2
            2.8.1.2         3.1.3.60        3.3.2.1         3.7.1.5
            3.7.1.6         3.7.1.-         3.11.1.3        4.1.1.1
            4.1.1.3         4.1.1.22 (C)    4.1.1.48 (C)    4.1.1.50 (C)
            4.1.1.64        4.1.1.65 (C)    4.1.1.78        4.1.1.-
            4.1.2.14        4.1.2.18        4.1.2.20        4.1.2.21
            4.1.2.23        4.1.2.28        4.1.2.34        4.1.2.-
            4.1.3.3         4.1.3.16        4.1.3.17        4.1.3.22
            4.1.3.25        4.1.3.27        4.1.3.30        4.1.3.32
            4.1.3.38        4.1.3.39        4.1.3.40        4.1.3.-
            4.1.99.1        4.1.99.2        4.2.1.52        4.2.1.-
            4.2.99.20       4.3.1.10        4.3.1.13        4.3.1.15
            4.3.1.17        4.3.1.18        4.3.1.19        4.4.1.1
            4.4.1.6         4.4.1.8         4.4.1.13        4.4.1.15
            4.4.1.24        4.4.1.25        4.4.1.-         4.5.1.2
            4.6.1.1 (C)     6.4.1.1
DBLINKS     CAS: 127-17-3
            PubChem: 3324
            ChEBI: 32816
            LipidBank: DFA0385
            KNApSAcK: C00001200
            PDB-CCD: PYR
            3DMET: B00006
            NIKKAJI: J2.015J
ATOM        6
            1   C1a C    12.6924  -17.4300
            2   C5a C    13.9049  -16.7300
            3   C6a C    15.1173  -17.4300
            4   O6a O    16.3318  -16.7288
            5   O5a O    13.9049  -15.3302
            6   O6a O    15.1173  -18.8300
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 2
///
ENTRY       C00023                      Compound
NAME        Iron
FORMULA     Fe
MASS        55.9349
REACTION    R04124 R04155
PATHWAY     ko02020  Two-component system
ENZYME      1.2.1.43 (C)    1.2.99.2 (C)    1.3.1.31 (C)    1.3.1.53 (C)
            1.3.5.1 (C)     1.3.99.1 (C)    1.3.99.11 (C)   1.4.1.13 (C)
            1.4.7.1 (C)     1.5.3.11 (C)    1.5.5.1 (C)     1.6.5.3 (C)
            1.6.99.3 (C)    1.7.1.4 (C)     1.7.2.1 (C)     1.7.7.1 (C)
            1.7.7.2 (C)     1.7.99.4 (C)    1.8.1.2 (C)     1.8.7.1 (C)
            1.8.99.1 (C)    1.8.99.2 (C)    1.8.99.3 (C)    1.9.99.1 (C)
            1.12.1.2 (C)    1.12.2.1 (C)    1.12.7.2 (C)    1.12.98.1 (C)
            1.13.11.1 (C)   1.13.11.2 (C)   1.13.11.3 (C)   1.13.11.4 (C)
            1.13.11.5 (C)   1.13.11.6 (C)   1.13.11.8 (C)   1.13.11.9 (C)
            1.13.11.10 (C)  1.13.11.12 (C)  1.13.11.13 (C)  1.13.11.15 (C)
            1.13.11.16 (C)  1.13.11.18 (C)  1.13.11.19 (C)  1.13.11.20 (C)
            1.13.11.24 (C)  1.13.11.25 (C)  1.13.11.32 (C)  1.13.11.36 (C)
            1.13.11.37 (C)  1.13.11.38 (C)  1.13.11.43 (C)  1.13.99.1 (C)
            1.14.11.1 (C)   1.14.11.2 (C)   1.14.11.3 (C)   1.14.11.4 (C)
            1.14.11.6 (C)   1.14.11.7 (C)   1.14.11.8 (C)   1.14.11.9 (C)
            1.14.11.10 (C)  1.14.11.11 (C)  1.14.11.12 (C)  1.14.11.14 (C)
            1.14.11.15 (C)  1.14.11.16 (C)  1.14.11.17 (C)  1.14.12.1 (C)
            1.14.12.3 (C)   1.14.12.7 (C)   1.14.12.8 (C)   1.14.12.9 (C)
            1.14.12.10 (C)  1.14.12.12 (C)  1.14.12.13 (C)  1.14.13.12 (C)
            1.14.13.25 (C)  1.14.13.61 (C)  1.14.15.2 (C)   1.14.16.1 (C)
            1.14.16.2 (C)   1.14.16.3 (C)   1.14.16.4 (C)   1.14.16.6 (C)
            1.14.19.1 (C)   1.14.19.3 (C)   1.14.99.36 (C)  1.15.1.1 (C)
            1.17.1.5 (C)    1.17.3.2 (C)    1.17.4.1 (C)    1.17.4.2 (C)
            1.18.1.1 (C)    1.21.3.2 (C)    3.5.1.56 (C)    3.5.4.8 (C)
            4.2.1.3 (C)     4.2.1.32 (C)    4.2.1.35 (C)    4.2.1.81 (C)
            4.2.1.84 (C)    4.2.1.85 (C)
DBLINKS     CAS: 7439-89-6
            PubChem: 3325
            ChEBI: 18248
            NIKKAJI: J95.171D
ATOM        1
            1   Z   Fe   22.1200  -16.1700
BOND        0
///
ENTRY       C00024                      Compound
NAME        Acetyl-CoA;
            Acetyl coenzyme A
FORMULA     C23H38N7O17P3S
MASS        809.1258
REACTION    R00209 R00210 R00211 R00212 R00227 R00228 R00229 R00230
            R00233 R00234 R00235 R00236 R00237 R00238 R00259 R00271
            R00351 R00352 R00353 R00354 R00371 R00391 R00393 R00399
            R00454 R00472 R00473 R00487 R00586 R00627 R00693 R00705
            R00706 R00742 R00743 R00829 R00927 R00928 R00998 R01023
            R01089 R01154 R01160 R01177 R01179 R01196 R01204 R01213
            R01323 R01359 R01360 R01556 R01624 R01776 R01806 R01807
            R01808 R01850 R01889 R01978 R02058 R02152 R02191 R02232
            R02387 R02396 R02481 R02569 R02616 R02772 R02837 R02911
            R02955 R03017 R03056 R03064 R03065 R03153 R03168 R03230
            R03437 R03455 R03552 R03621 R03668 R03760 R03767 R03778
            R03858 R03884 R03903 R03910 R03991 R04000 R04024 R04057
            R04192 R04316 R04348 R04364 R04386 R04466 R04484 R04723
            R04742 R04747 R04950 R05063 R05188 R05190 R05332 R05336
            R05351 R05506 R05508 R05509 R05537 R05586 R05672 R05773
            R05870 R05876 R06251 R06307 R06311 R06453 R06510 R06635
            R06643 R06735 R06736 R06978 R07249 R07251 R07252 R07253
            R07399 R07815 R07832 R07833 R07891 R07895 R07899 R07937
            R07953 R08036 R08091 R08095 R08213 R08248 R08250 R08331
            R08332 R08386 R08433 R08530 R08531 R08532 R08619 R08623
            R08627 R08631 R08640 R08644 R08680 R08767 R08870 R08871
            R08938 R09096
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00020  Citrate cycle (TCA cycle)
            ko00061  Fatty acid biosynthesis
            ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko00072  Synthesis and degradation of ketone bodies
            ko00253  Tetracycline biosynthesis
            ko00280  Valine, leucine and isoleucine degradation
            ko00290  Valine, leucine and isoleucine biosynthesis
            ko00300  Lysine biosynthesis
            ko00310  Lysine degradation
            ko00362  Benzoate degradation via hydroxylation
            ko00380  Tryptophan metabolism
            ko00410  beta-Alanine metabolism
            ko00430  Taurine and hypotaurine metabolism
            ko00480  Glutathione metabolism
            ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            ko00562  Inositol phosphate metabolism
            ko00620  Pyruvate metabolism
            ko00625  Tetrachloroethene degradation
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00632  Benzoate degradation via CoA ligation
            ko00640  Propanoate metabolism
            ko00642  Ethylbenzene degradation
            ko00650  Butanoate metabolism
            ko00680  Methane metabolism
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            ko00900  Terpenoid backbone biosynthesis
            ko01056  Biosynthesis of type II polyketide backbone
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.-         1.2.1.10        1.2.1.18        1.2.1.27
            1.2.1.51        1.2.3.6         1.2.4.1         1.2.7.1
            1.8.1.4         2.1.3.1         2.3.1.1         2.3.1.2
            2.3.1.3         2.3.1.4         2.3.1.5         2.3.1.6
            2.3.1.7         2.3.1.8         2.3.1.9         2.3.1.10
            2.3.1.11        2.3.1.12        2.3.1.16        2.3.1.17
            2.3.1.18        2.3.1.27        2.3.1.28        2.3.1.29
            2.3.1.30        2.3.1.31        2.3.1.33        2.3.1.34
            2.3.1.36        2.3.1.38        2.3.1.44        2.3.1.45
            2.3.1.48        2.3.1.53        2.3.1.54        2.3.1.57
            2.3.1.59        2.3.1.60        2.3.1.66        2.3.1.67
            2.3.1.69        2.3.1.78        2.3.1.79        2.3.1.80
            2.3.1.81        2.3.1.82        2.3.1.84        2.3.1.85
            2.3.1.86        2.3.1.87        2.3.1.88        2.3.1.89
            2.3.1.102       2.3.1.105       2.3.1.107       2.3.1.108
            2.3.1.118       2.3.1.128       2.3.1.136       2.3.1.150
            2.3.1.155       2.3.1.157       2.3.1.160       2.3.1.161
            2.3.1.162       2.3.1.163       2.3.1.165       2.3.1.167
            2.3.1.169       2.3.1.174       2.3.1.175       2.3.1.178
            2.3.1.180       2.3.1.182       2.3.1.183       2.3.1.185
            2.3.1.186       2.3.1.-         2.3.3.1         2.3.3.3
            2.3.3.6         2.3.3.8         2.3.3.9         2.3.3.10
            2.3.3.13        2.3.3.14        2.3.3.-         2.6.1.33
            2.8.3.1         2.8.3.3         2.8.3.8         2.8.3.10
            2.8.3.11        2.8.3.12        2.8.3.14        2.8.3.-
            3.1.2.1         4.1.1.3 (I)     4.1.1.9         4.1.2.41
            4.1.3.4         4.1.3.24        4.1.3.25        4.1.3.34
            4.1.3.35        4.1.3.-         6.2.1.1         6.2.1.13
            6.4.1.1 (C)     6.4.1.2
DBLINKS     CAS: 72-89-9
            PubChem: 3326
            ChEBI: 15351
            KNApSAcK: C00007259
            PDB-CCD: ACO
            3DMET: B04621
            NIKKAJI: J192.549K
ATOM        51
            1   N4y N     0.7379    1.7724
            2   C1y C     0.0034    1.5345
            3   C8y C     2.0690    1.7724
            4   C8x C     0.7379    2.5483
            5   O2x O    -0.6207    1.9931
            6   C1y C    -0.2379    0.8069
            7   C8y C     2.0724    2.5483
            8   N5x N     2.7345    1.3862
            9   N5x N     1.4034    2.9310
            10  C1y C    -1.2448    1.5345
            11  C1y C    -1.0069    0.8069
            12  O1a O     0.2172    0.1828
            13  C8y C     2.7379    2.9276
            14  C8x C     3.4000    1.7655
            15  C1b C    -1.9793    1.7759
            16  O2b O    -1.4034    0.2172
            17  N5x N     3.4034    2.5414
            18  N1a N     2.7414    3.6931
            19  O2b O    -3.0862    1.2000
            20  P1b P    -2.4207    0.2172
            21  P1b P    -3.8586    1.2000
            22  O1c O    -3.2276    0.2172
            23  O1c O    -2.4207    1.1172
            24  O1c O    -2.4207   -0.5552
            25  O2c O    -3.8448   -0.3483
            26  O1c O    -3.8621    1.9724
            27  O1c O    -4.6276    1.2069
            28  P1b P    -3.8655   -1.7414
            29  O2b O    -3.0897   -1.7414
            30  O1c O    -3.8690   -2.5103
            31  O1c O    -4.6379   -1.7414
            32  C1b C    -2.4276   -1.3517
            33  C1d C    -1.7621   -1.7414
            34  C1c C    -1.1000   -1.3517
            35  C1a C    -1.7621   -2.5103
            36  C1a C    -1.7655   -0.9724
            37  C5a C    -0.4310   -1.7414
            38  O1a O    -1.1000   -0.5862
            39  N1b N     0.2345   -1.3517
            40  O5a O    -0.4310   -2.5103
            41  C1b C     0.8966   -1.7414
            42  C1b C     1.5621   -1.3517
            43  C5a C     2.2276   -1.7414
            44  N1b N     2.8931   -1.3517
            45  O5a O     2.2276   -2.5103
            46  C1b C     3.5552   -1.7414
            47  C1b C     4.2207   -1.3517
            48  S2a S     4.8793   -1.7345
            49  C5a C     5.6103   -1.3345
            50  C1a C     6.3207   -1.7552
            51  O5a O     5.6172   -0.5103
BOND        53
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51    7   9 1
            52   10  11 1
            53   14  17 1
///
ENTRY       C00025                      Compound
NAME        L-Glutamate;
            L-Glutamic acid;
            L-Glutaminic acid;
            Glutamate
FORMULA     C5H9NO4
MASS        147.0532
REMARK      Same as: D00007
COMMENT     The name "glutamate" also means DL-Glutamate (see [CPD:C00302])
REACTION    R00021 R00093 R00114 R00239 R00241 R00243 R00245 R00248
            R00250 R00251 R00253 R00254 R00256 R00257 R00258 R00259
            R00260 R00261 R00262 R00263 R00355 R00372 R00411 R00457
            R00494 R00525 R00573 R00575 R00578 R00609 R00667 R00668
            R00684 R00694 R00707 R00708 R00734 R00768 R00894 R00895
            R00908 R00942 R00986 R01072 R01090 R01155 R01161 R01214
            R01231 R01339 R01585 R01586 R01648 R01654 R01684 R01716
            R01939 R01956 R02040 R02077 R02199 R02237 R02274 R02282
            R02283 R02285 R02287 R02313 R02315 R02433 R02619 R02700
            R02772 R02773 R02929 R02930 R03053 R03120 R03189 R03207
            R03243 R03248 R03266 R03651 R03905 R03916 R03952 R03970
            R03971 R04028 R04029 R04051 R04171 R04173 R04188 R04212
            R04217 R04234 R04241 R04269 R04338 R04438 R04463 R04467
            R04475 R04529 R04558 R04776 R05052 R05085 R05197 R05207
            R05224 R05225 R05507 R05578 R05815 R06423 R06426 R06844
            R06977 R07275 R07276 R07277 R07396 R07414 R07419 R07456
            R07613 R07643 R07659 R08244 R08855 R08905 R08906 R08931
            R08956
PATHWAY     ko00250  Alanine, aspartate and glutamate metabolism
            ko00330  Arginine and proline metabolism
            ko00340  Histidine metabolism
            ko00471  D-Glutamine and D-glutamate metabolism
            ko00480  Glutathione metabolism
            ko00524  Butirosin and neomycin biosynthesis
            ko00650  Butanoate metabolism
            ko00660  C5-Branched dibasic acid metabolism
            ko00860  Porphyrin and chlorophyll metabolism
            ko00910  Nitrogen metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
            ko04080  Neuroactive ligand-receptor interaction
            ko04540  Gap junction
            ko04720  Long-term potentiation
            ko04730  Long-term depression
            ko04742  Taste transduction
            ko04964  Proximal tubule bicarbonate reclamation
            ko05014  Amyotrophic lateral sclerosis (ALS)
            ko05016  Huntington's disease
ENZYME      1.4.1.2         1.4.1.3         1.4.1.4         1.4.1.13
            1.4.1.14        1.4.3.11        1.4.7.1         1.5.1.9
            1.5.1.10        1.5.1.12        1.5.99.5        2.1.1.21
            2.1.2.5         2.3.1.1         2.3.1.14        2.3.1.35
            2.3.2.2         2.3.2.-         2.4.2.14        2.4.2.-
            2.6.1.1         2.6.1.2         2.6.1.3         2.6.1.4
            2.6.1.5         2.6.1.6         2.6.1.7         2.6.1.8
            2.6.1.9         2.6.1.11        2.6.1.13        2.6.1.16
            2.6.1.17        2.6.1.19        2.6.1.22        2.6.1.23
            2.6.1.24        2.6.1.26        2.6.1.27        2.6.1.29
            2.6.1.33        2.6.1.34        2.6.1.36        2.6.1.38
            2.6.1.39        2.6.1.40        2.6.1.42        2.6.1.44
            2.6.1.48        2.6.1.49        2.6.1.52        2.6.1.55
            2.6.1.57        2.6.1.59        2.6.1.65        2.6.1.67
            2.6.1.68        2.6.1.72        2.6.1.75        2.6.1.76
            2.6.1.79        2.6.1.80        2.6.1.81        2.6.1.82
            2.6.1.83        2.6.1.85        2.6.1.86        2.6.1.-
            2.7.2.11        2.7.2.13        3.5.1.2         3.5.1.38
            3.5.1.55        3.5.1.65        3.5.1.68        3.5.1.87
            3.5.1.94        3.5.1.96        3.5.2.9         3.5.3.8
            4.1.1.15        4.1.3.27        4.1.3.-         5.1.1.3
            5.4.99.1        6.1.1.17        6.1.1.24        6.2.1.-
            6.3.1.2         6.3.1.6         6.3.1.11        6.3.1.-
            6.3.2.2         6.3.2.12        6.3.2.17        6.3.2.18
            6.3.4.2         6.3.4.12        6.3.5.1         6.3.5.2
            6.3.5.3         6.3.5.4         6.3.5.5         6.3.5.6
            6.3.5.7         6.3.5.9         6.3.5.10        6.3.5.-
DBLINKS     CAS: 56-86-0
            PubChem: 3327
            ChEBI: 16015
            KNApSAcK: C00001358
            3DMET: B00007
            NIKKAJI: J9.171E
ATOM        10
            1   C1c C    23.8372  -17.4608
            2   C1b C    25.0252  -16.7233
            3   C6a C    22.6023  -16.7994
            4   N1a N    23.8781  -18.8595
            5   C1b C    26.2601  -17.3788
            6   O6a O    21.4434  -17.5954
            7   O6a O    22.6198  -15.4007
            8   C6a C    27.4482  -16.6414
            9   O6a O    28.6830  -17.3028
            10  O6a O    27.4714  -15.2426
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C00026                      Compound
NAME        2-Oxoglutarate;
            Oxoglutaric acid;
            2-Ketoglutaric acid;
            alpha-Ketoglutaric acid
FORMULA     C5H6O5
MASS        146.0215
REACTION    R00021 R00093 R00114 R00243 R00248 R00250 R00258 R00264
            R00265 R00267 R00268 R00269 R00270 R00271 R00272 R00279
            R00298 R00355 R00372 R00457 R00474 R00563 R00621 R00667
            R00668 R00684 R00694 R00709 R00715 R00716 R00734 R00895
            R00896 R00908 R01090 R01148 R01155 R01161 R01197 R01214
            R01252 R01339 R01412 R01580 R01582 R01587 R01648 R01684
            R01700 R01879 R01939 R01956 R02077 R02160 R02199 R02274
            R02283 R02397 R02433 R02444 R02445 R02486 R02619 R02700
            R02772 R02773 R03008 R03009 R03053 R03063 R03120 R03126
            R03207 R03218 R03219 R03225 R03243 R03248 R03266 R03376
            R03451 R03534 R03590 R03640 R03737 R03806 R03809 R03812
            R03859 R03952 R04028 R04029 R04051 R04073 R04171 R04173
            R04188 R04217 R04234 R04269 R04276 R04338 R04438 R04467
            R04475 R04529 R05036 R05037 R05039 R05052 R05085 R05097
            R05228 R05229 R05301 R05302 R05320 R05419 R05466 R05468
            R05469 R05507 R05722 R05723 R05839 R05857 R06322 R06323
            R06335 R06336 R06337 R06338 R06423 R06426 R06539 R06540
            R06551 R06844 R06977 R07184 R07185 R07186 R07187 R07275
            R07276 R07277 R07329 R07366 R07367 R07368 R07396 R07613
            R07659 R07993 R07996 R07997 R08050 R08081 R08082 R08165
            R08198 R08201 R08213 R08254 R08549 R08610 R08611 R08931
            R08972
PATHWAY     ko00020  Citrate cycle (TCA cycle)
            ko00053  Ascorbate and aldarate metabolism
            ko00250  Alanine, aspartate and glutamate metabolism
            ko00300  Lysine biosynthesis
            ko00340  Histidine metabolism
            ko00471  D-Glutamine and D-glutamate metabolism
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00650  Butanoate metabolism
            ko00660  C5-Branched dibasic acid metabolism
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            ko00750  Vitamin B6 metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04964  Proximal tubule bicarbonate reclamation
ENZYME      1.1.1.41        1.1.1.42        1.1.1.95        1.1.1.286
            1.1.99.2        1.1.99.24       1.2.1.26        1.2.1.52
            1.2.4.2         1.2.7.3         1.4.1.2         1.4.1.3
            1.4.1.4         1.4.1.13        1.4.1.14        1.4.3.7
            1.4.3.11        1.4.3.15        1.4.7.1         1.5.1.7
            1.5.1.8         1.5.1.19        1.8.1.4         1.14.11.1
            1.14.11.2       1.14.11.3       1.14.11.4       1.14.11.6
            1.14.11.7       1.14.11.8       1.14.11.9       1.14.11.10
            1.14.11.11      1.14.11.12      1.14.11.13      1.14.11.14
            1.14.11.15      1.14.11.16      1.14.11.17      1.14.11.18
            1.14.11.19      1.14.11.20      1.14.11.21      1.14.11.22
            1.14.11.23      1.14.11.24      1.14.11.25      1.14.11.26
            1.14.11.-       1.14.20.1       2.2.1.5         2.2.1.9
            2.3.1.61        2.3.3.4         2.3.3.14        2.6.1.1
            2.6.1.2         2.6.1.3         2.6.1.4         2.6.1.5
            2.6.1.6         2.6.1.7         2.6.1.8         2.6.1.9
            2.6.1.11        2.6.1.13        2.6.1.17        2.6.1.19
            2.6.1.21        2.6.1.22        2.6.1.23        2.6.1.24
            2.6.1.26        2.6.1.27        2.6.1.29        2.6.1.33
            2.6.1.34        2.6.1.36        2.6.1.38        2.6.1.39
            2.6.1.40        2.6.1.42        2.6.1.44        2.6.1.48
            2.6.1.49        2.6.1.52        2.6.1.54        2.6.1.55
            2.6.1.57        2.6.1.59        2.6.1.65        2.6.1.67
            2.6.1.68        2.6.1.72        2.6.1.74        2.6.1.75
            2.6.1.76        2.6.1.79        2.6.1.80        2.6.1.81
            2.6.1.82        2.6.1.83        2.6.1.-         3.5.1.3
            3.5.1.36        4.1.1.71        6.4.1.7
DBLINKS     CAS: 328-50-7
            PubChem: 3328
            ChEBI: 30915
            KNApSAcK: C00000769
            3DMET: B00008
            NIKKAJI: J11.847H
ATOM        10
            1   C5a C    23.3536  -16.5190
            2   C1b C    22.1378  -15.8177
            3   C6a C    24.5630  -15.8177
            4   O5a O    23.3536  -17.9913
            5   C1b C    20.9284  -16.5190
            6   O6a O    25.7725  -16.5253
            7   O6a O    24.5565  -14.4217
            8   C6a C    19.7126  -15.8177
            9   O6a O    19.7189  -14.4217
            10  O6a O    18.5031  -16.5253
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C00027                      Compound
NAME        H2O2;
            Hydrogen peroxide;
            Oxydol
FORMULA     H2O2
MASS        34.0055
REMARK      Same as: D00008
REACTION    R00009 R00011 R00017 R00033 R00052 R00069 R00072 R00090
            R00113 R00120 R00207 R00211 R00250 R00273 R00274 R00275
            R00276 R00277 R00278 R00279 R00302 R00357 R00359 R00360
            R00366 R00388 R00447 R00466 R00475 R00481 R00533 R00602
            R00608 R00610 R00612 R00635 R00637 R00643 R00644 R00648
            R00677 R00689 R00729 R00799 R00846 R00975 R01022 R01098
            R01099 R01151 R01203 R01259 R01264 R01340 R01341 R01442
            R01459 R01469 R01489 R01491 R01522 R01564 R01609 R01695
            R01703 R01709 R01710 R01711 R01769 R01851 R01853 R01867
            R01910 R01914 R01962 R02106 R02107 R02125 R02132 R02150
            R02173 R02197 R02204 R02233 R02277 R02373 R02382 R02457
            R02529 R02532 R02613 R02657 R02666 R02670 R02673 R02681
            R02715 R02810 R02877 R02880 R02894 R02908 R02919 R02923
            R03135 R03139 R03184 R03202 R03208 R03222 R03532 R03722
            R03736 R03831 R03871 R03899 R03953 R04025 R04027 R04048
            R04085 R04221 R04239 R04248 R04300 R04461 R04674 R04703
            R04706 R04768 R04890 R04893 R04894 R04904 R04907 R04908
            R05317 R05334 R05456 R05695 R05696 R05697 R05698 R05743
            R05861 R05862 R05863 R06124 R06133 R06154 R06244 R06740
            R06924 R06957 R07151 R07152 R07170 R07171 R07172 R07221
            R07353 R07360 R07400 R07401 R07415 R07598 R07612 R07942
            R07948 R07977 R07978 R07979 R07981 R08211 R08212 R08235
            R08346 R08347 R08348 R08349 R08384 R08408 R08522 R08523
            R08702 R08795 R08896 R08902 R09074 R09075 R09076 R09077
PATHWAY     ko04145  Phagosome
            ko04626  Plant-pathogen interaction
            ko04670  Leukocyte transendothelial migration
            ko04940  Type I diabetes mellitus
            ko05010  Alzheimer's disease
            ko05012  Parkinson's disease
            ko05014  Amyotrophic lateral sclerosis (ALS)
            ko05020  Prion diseases
            ko05146  Amoebiasis
            ko05322  Systemic lupus erythematosus
ENZYME      1.1.3.3         1.1.3.4         1.1.3.5         1.1.3.6
            1.1.3.7         1.1.3.8         1.1.3.9         1.1.3.10
            1.1.3.11        1.1.3.12        1.1.3.13        1.1.3.15
            1.1.3.16        1.1.3.17        1.1.3.18        1.1.3.19
            1.1.3.21        1.1.3.23        1.1.3.27        1.1.3.29
            1.1.3.30        1.1.3.37        1.1.3.38        1.1.3.39
            1.1.3.40        1.1.3.41        1.1.3.-         1.1.99.9
            1.1.99.18       1.2.2.4         1.2.3.1         1.2.3.3
            1.2.3.4         1.2.3.5         1.2.3.6         1.2.3.7
            1.2.3.8         1.2.3.9         1.2.3.11        1.2.3.14
            1.2.3.-         1.3.3.1         1.3.3.4         1.3.3.6
            1.3.3.7         1.3.3.8         1.3.3.10        1.3.3.11
            1.3.3.12        1.4.3.1         1.4.3.2         1.4.3.3
            1.4.3.4         1.4.3.5         1.4.3.7         1.4.3.8
            1.4.3.10        1.4.3.11        1.4.3.12        1.4.3.13
            1.4.3.14        1.4.3.15        1.4.3.16        1.4.3.19
            1.4.3.20        1.4.3.21        1.4.3.22        1.4.3.-
            1.4.99.4        1.5.3.1         1.5.3.2         1.5.3.4
            1.5.3.5         1.5.3.6         1.5.3.7         1.5.3.10
            1.5.3.12        1.5.3.13        1.5.3.15        1.5.3.16
            1.5.3.17        1.5.3.-         1.5.99.6        1.6.3.1
            1.7.3.1         1.7.3.3         1.7.3.5         1.8.3.1
            1.8.3.3         1.8.3.4         1.8.3.5         1.10.3.5
            1.10.3.6        1.11.1.1        1.11.1.2        1.11.1.3
            1.11.1.5        1.11.1.6        1.11.1.7        1.11.1.8
            1.11.1.9        1.11.1.10       1.11.1.11       1.11.1.13
            1.11.1.14       1.11.1.16       1.14.13.-       1.15.1.1
            1.15.1.2        1.17.3.2        1.17.3.3        1.21.3.3
            4.99.1.-
DBLINKS     CAS: 7722-84-1
            PubChem: 3329
            ChEBI: 16240
            PDB-CCD: PEO
            NIKKAJI: J98.262H
ATOM        2
            1   O1a O    29.6100  -14.4200
            2   O1a O    31.0100  -14.4200
BOND        1
            1     1   2 1
///
ENTRY       C00028                      Compound
NAME        Acceptor;
            Hydrogen-acceptor;
            A;
            Oxidized donor
REACTION    R00047 R00073 R00280 R00281 R00282 R00283 R00284 R00294
            R00295 R00296 R00297 R00298 R00305 R00311 R00326 R00361
            R00374 R00392 R00412 R00476 R00544 R00606 R00609 R00611
            R00638 R00639 R00645 R00798 R00808 R00860 R00861 R00873
            R00976 R01025 R01045 R01178 R01253 R01282 R01303 R01306
            R01342 R01374 R01413 R01443 R01508 R01565 R01599 R01680
            R01696 R01697 R01742 R01833 R01834 R01854 R01915 R02130
            R02131 R02166 R02206 R02211 R02212 R02213 R02214 R02215
            R02234 R02264 R02374 R02451 R02488 R02497 R02600 R02612
            R02642 R02643 R02661 R02804 R02838 R02860 R02873 R02987
            R03015 R03086 R03156 R03172 R03173 R03185 R03195 R03206
            R03212 R03257 R03326 R03370 R03441 R03510 R03532 R03533
            R03575 R03597 R03598 R03599 R03687 R03714 R03724 R03734
            R03748 R03783 R03784 R03793 R03814 R03816 R03833 R03849
            R03907 R03927 R04080 R04096 R04160 R04178 R04327 R04366
            R04392 R04437 R04571 R04622 R04667 R04693 R04760 R04786
            R04787 R04798 R04799 R04800 R04803 R04827 R04852 R04947
            R04971 R04973 R04979 R05040 R05059 R05060 R05084 R05151
            R05152 R05183 R05255 R05260 R05316 R05346 R05579 R05583
            R05619 R05704 R05708 R05740 R05742 R05745 R05752 R05753
            R06219 R06246 R06268 R06269 R06270 R06306 R06370 R06373
            R06401 R06402 R06403 R06519 R07063 R07153 R07154 R07155
            R07163 R07166 R07167 R07174 R07182 R07218 R07223 R07229
            R07230 R07347 R07348 R07374 R07431 R07467 R07470 R07861
            R07933 R07946 R08089 R08161 R08173 R08517 R08518 R08701
            R08735 R08740
ENZYME      1.1.5.4         1.1.99.1        1.1.99.2        1.1.99.3
            1.1.99.4        1.1.99.6        1.1.99.9        1.1.99.10
            1.1.99.11       1.1.99.12       1.1.99.13       1.1.99.14
            1.1.99.18       1.1.99.20       1.1.99.21       1.1.99.22
            1.1.99.26       1.1.99.27       1.1.99.29       1.1.99.30
            1.1.99.31       1.1.99.-        1.1.-.-         1.2.99.2
            1.2.99.3        1.2.99.5        1.2.99.6        1.2.99.7
            1.2.-.-         1.3.99.1        1.3.99.2        1.3.99.3
            1.3.99.4        1.3.99.5        1.3.99.6        1.3.99.7
            1.3.99.8        1.3.99.10       1.3.99.12       1.3.99.13
            1.3.99.14       1.3.99.15       1.3.99.16       1.3.99.17
            1.3.99.18       1.3.99.19       1.3.99.20       1.3.99.23
            1.3.99.-        1.3.-.-         1.4.99.1        1.4.99.2
            1.4.99.3        1.4.99.4        1.4.99.5        1.5.99.1
            1.5.99.2        1.5.99.3        1.5.99.4        1.5.99.5
            1.5.99.6        1.5.99.8        1.5.99.12       1.6.5.3
            1.6.5.-         1.6.99.1        1.6.99.3        1.6.99.5
            1.6.99.6        1.7.2.1         1.7.99.1        1.7.99.4
            1.7.99.6        1.7.99.7        1.7.99.8        1.8.99.1
            1.8.99.2        1.8.99.3        1.11.1.7        1.11.1.16
            1.12.99.6       1.14.13.-       1.14.18.1       1.14.19.2
            1.14.19.3       1.14.19.-       1.14.99.1       1.14.99.2
            1.14.99.3       1.14.99.4       1.14.99.7       1.14.99.9
            1.14.99.10      1.14.99.11      1.14.99.12      1.14.99.14
            1.14.99.15      1.14.99.19      1.14.99.20      1.14.99.21
            1.14.99.22      1.14.99.23      1.14.99.24      1.14.99.26
            1.14.99.27      1.14.99.28      1.14.99.29      1.14.99.30
            1.14.99.33      1.14.99.35      1.14.99.37      1.14.99.38
            1.14.99.-       1.14.-.-        1.17.99.1       1.17.99.2
            1.17.99.3       1.17.99.4       1.20.99.1       1.21.99.1
            1.97.1.1        1.97.1.3        1.97.1.8        1.97.1.9
            1.97.1.10       1.97.1.11       1.-.-.-         3.2.1.31
            4.4.1.16
DBLINKS     PubChem: 3330
            ChEBI: 15339
///
ENTRY       C00029                      Compound
NAME        UDP-glucose;
            UDPglucose;
            UDP-D-glucose;
            Uridine diphosphate glucose;
            UDP-alpha-D-glucose
FORMULA     C15H24N2O17P2
MASS        566.055
REMARK      Same as: G10608
REACTION    R00286 R00287 R00289 R00291 R00292 R00293 R00766 R00806
            R00836 R00955 R01005 R01240 R01304 R01497 R01722 R01912
            R01994 R01995 R02113 R02118 R02158 R02179 R02256 R02380
            R02388 R02594 R02689 R02709 R02716 R02737 R02889 R02897
            R02932 R02951 R03094 R03118 R03190 R03213 R03267 R03297
            R03526 R03547 R03548 R03558 R03565 R03573 R03574 R03588
            R03594 R03605 R03625 R03680 R03681 R03686 R03710 R03797
            R03996 R04005 R04041 R04071 R04108 R04127 R04179 R04296
            R04359 R04377 R04491 R04577 R04579 R04948 R05083 R05164
            R05324 R05325 R05769 R05775 R05882 R06047 R06048 R06534
            R06535 R06536 R06546 R06594 R06611 R06795 R06803 R06804
            R06805 R06810 R06812 R06813 R06819 R07260 R07266 R07332
            R07333 R07338 R07339 R07340 R07426 R07574 R07575 R07718
            R07720 R07729 R07740 R07753 R07874 R07875 R07877 R07878
            R07879 R07911 R07912 R07913 R07914 R07923 R08013 R08021
            R08075 R08076 R08128 R08164 R08369 R08533 R08534 R08661
            R08668 R08687 R08813 R08814 R08816 R08822 R08830 R08839
            R08859
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00052  Galactose metabolism
            ko00053  Ascorbate and aldarate metabolism
            ko00240  Pyrimidine metabolism
            ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko00561  Glycerolipid metabolism
            ko00908  Zeatin biosynthesis
            ko01051  Biosynthesis of ansamycins
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.22        2.4.1.11        2.4.1.12        2.4.1.13
            2.4.1.14        2.4.1.15        2.4.1.34        2.4.1.35
            2.4.1.52        2.4.1.53        2.4.1.58        2.4.1.63
            2.4.1.66        2.4.1.71        2.4.1.73        2.4.1.78
            2.4.1.80        2.4.1.81        2.4.1.85        2.4.1.91
            2.4.1.103       2.4.1.104       2.4.1.105       2.4.1.106
            2.4.1.111       2.4.1.114       2.4.1.115       2.4.1.116
            2.4.1.117       2.4.1.118       2.4.1.120       2.4.1.121
            2.4.1.126       2.4.1.127       2.4.1.128       2.4.1.136
            2.4.1.157       2.4.1.158       2.4.1.160       2.4.1.170
            2.4.1.171       2.4.1.172       2.4.1.173       2.4.1.176
            2.4.1.177       2.4.1.178       2.4.1.181       2.4.1.183
            2.4.1.185       2.4.1.186       2.4.1.188       2.4.1.192
            2.4.1.193       2.4.1.194       2.4.1.195       2.4.1.196
            2.4.1.202       2.4.1.203       2.4.1.208       2.4.1.209
            2.4.1.210       2.4.1.215       2.4.1.218       2.4.1.219
            2.4.1.220       2.4.1.237       2.4.1.238       2.4.1.239
            2.4.1.240       2.4.1.-         2.7.7.9         2.7.7.12
            2.7.8.19        3.6.1.8         3.6.1.9         3.6.1.45
            3.13.1.1        4.2.1.76        5.1.3.2
DBLINKS     CAS: 133-89-1
            PubChem: 3331
            ChEBI: 18066 52249
            KNApSAcK: C00001514
            PDB-CCD: GUD UPG
            3DMET: B04622
            NIKKAJI: J9.610E
ATOM        36
            1   C1y C    29.2636  -15.7218
            2   N4y N    30.8913  -15.3332
            3   O2x O    28.1762  -14.9163
            4   C1y C    28.8521  -17.0919
            5   C8y C    32.1119  -16.0165
            6   C8x C    30.8799  -13.9332
            7   C1y C    27.0294  -15.7510
            8   C1y C    27.4527  -17.0919
            9   O1a O    29.6751  -18.2201
            10  N4x N    33.3334  -15.2984
            11  O5x O    32.1350  -17.4141
            12  C8x C    32.0815  -13.2061
            13  C1b C    25.6944  -15.3218
            14  O1a O    26.6179  -18.2143
            15  C8y C    33.3148  -13.8938
            16  O2b O    24.7006  -16.2982
            17  O5x O    34.5263  -13.1838
            18  P1b P    23.3012  -16.2982
            19  O2c O    21.9018  -16.2982
            20  O1c O    23.2954  -17.6974
            21  O1c O    23.2954  -14.8986
            22  P1b P    20.5082  -16.2923
            23  O2b O    19.1030  -16.2923
            24  O1c O    20.4965  -17.6857
            25  O1c O    20.4965  -14.8929
            26  C1y C    17.8917  -16.9856
            27  O2x O    16.6864  -16.2923
            28  C1y C    17.8917  -18.3848
            29  C1y C    15.4753  -16.9856
            30  C1y C    16.6864  -19.0853
            31  O1a O    19.1030  -19.0853
            32  C1y C    15.4753  -18.3848
            33  C1b C    14.2640  -16.2923
            34  O1a O    16.6864  -20.4847
            35  O1a O    14.2640  -19.0853
            36  O1a O    13.0602  -16.9856
BOND        38
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36    7   8 1
            37   12  15 1
            38   30  32 1
///
ENTRY       C00030                      Compound
NAME        Reduced acceptor;
            AH2;
            Hydrogen-donor;
            Donor
REACTION    R00047 R00073 R00280 R00281 R00282 R00283 R00284 R00294
            R00295 R00296 R00297 R00298 R00305 R00311 R00326 R00361
            R00374 R00392 R00412 R00476 R00544 R00606 R00609 R00611
            R00638 R00639 R00645 R00798 R00808 R00860 R00861 R00873
            R00976 R01025 R01045 R01178 R01253 R01282 R01303 R01306
            R01342 R01374 R01413 R01443 R01508 R01565 R01599 R01680
            R01696 R01697 R01742 R01833 R01834 R01854 R01915 R02130
            R02131 R02166 R02206 R02211 R02212 R02213 R02214 R02215
            R02234 R02264 R02374 R02451 R02488 R02497 R02600 R02612
            R02642 R02643 R02661 R02804 R02838 R02860 R02873 R02987
            R03015 R03086 R03156 R03172 R03173 R03185 R03195 R03206
            R03212 R03257 R03326 R03370 R03441 R03510 R03532 R03533
            R03575 R03597 R03598 R03599 R03687 R03714 R03724 R03734
            R03748 R03783 R03784 R03793 R03814 R03816 R03833 R03849
            R03907 R03927 R04080 R04096 R04160 R04178 R04327 R04366
            R04392 R04437 R04571 R04622 R04667 R04693 R04760 R04786
            R04787 R04798 R04799 R04800 R04803 R04827 R04852 R04947
            R04971 R04973 R04979 R05040 R05059 R05060 R05084 R05151
            R05152 R05183 R05255 R05260 R05316 R05346 R05579 R05583
            R05619 R05704 R05708 R05740 R05742 R05745 R05752 R05753
            R06219 R06246 R06268 R06269 R06270 R06306 R06370 R06373
            R06401 R06402 R06403 R06519 R07063 R07153 R07154 R07155
            R07163 R07166 R07167 R07174 R07182 R07218 R07223 R07229
            R07230 R07347 R07348 R07374 R07431 R07467 R07470 R07861
            R07933 R07946 R08089 R08161 R08173 R08517 R08518 R08701
            R08735 R08740
ENZYME      1.1.5.4         1.1.99.1        1.1.99.2        1.1.99.3
            1.1.99.4        1.1.99.6        1.1.99.9        1.1.99.10
            1.1.99.11       1.1.99.12       1.1.99.13       1.1.99.14
            1.1.99.18       1.1.99.20       1.1.99.21       1.1.99.22
            1.1.99.26       1.1.99.27       1.1.99.29       1.1.99.30
            1.1.99.31       1.1.99.-        1.1.-.-         1.2.99.2
            1.2.99.3        1.2.99.5        1.2.99.6        1.2.99.7
            1.2.-.-         1.3.99.1        1.3.99.2        1.3.99.3
            1.3.99.4        1.3.99.5        1.3.99.6        1.3.99.7
            1.3.99.8        1.3.99.10       1.3.99.12       1.3.99.13
            1.3.99.14       1.3.99.15       1.3.99.16       1.3.99.17
            1.3.99.18       1.3.99.19       1.3.99.20       1.3.99.23
            1.3.99.-        1.3.-.-         1.4.99.1        1.4.99.2
            1.4.99.3        1.4.99.4        1.4.99.5        1.5.99.1
            1.5.99.2        1.5.99.3        1.5.99.4        1.5.99.5
            1.5.99.6        1.5.99.8        1.5.99.12       1.6.5.3
            1.6.5.-         1.6.99.1        1.6.99.3        1.6.99.5
            1.6.99.6        1.7.2.1         1.7.99.1        1.7.99.4
            1.7.99.6        1.7.99.7        1.7.99.8        1.8.99.1
            1.8.99.2        1.8.99.3        1.11.1.7        1.11.1.16
            1.12.99.6       1.14.13.-       1.14.18.1       1.14.19.2
            1.14.19.3       1.14.19.-       1.14.99.1       1.14.99.2
            1.14.99.3       1.14.99.4       1.14.99.7       1.14.99.9
            1.14.99.10      1.14.99.11      1.14.99.12      1.14.99.14
            1.14.99.15      1.14.99.19      1.14.99.20      1.14.99.21
            1.14.99.22      1.14.99.23      1.14.99.24      1.14.99.26
            1.14.99.27      1.14.99.28      1.14.99.29      1.14.99.30
            1.14.99.33      1.14.99.35      1.14.99.37      1.14.99.38
            1.14.99.-       1.14.-.-        1.17.99.1       1.17.99.2
            1.17.99.3       1.17.99.4       1.20.99.1       1.21.99.1
            1.97.1.1        1.97.1.3        1.97.1.8        1.97.1.9
            1.97.1.10       1.97.1.11       1.-.-.-         3.2.1.31
            4.4.1.16
DBLINKS     PubChem: 3332
            ChEBI: 17499
///
ENTRY       C00031                      Compound
NAME        D-Glucose;
            Grape sugar;
            Dextrose;
            Glucose
FORMULA     C6H12O6
MASS        180.0634
REMARK      Same as: D00009
REACTION    R00010 R00015 R00016 R00049 R00063 R00299 R00300 R00301
            R00302 R00303 R00304 R00305 R00306 R00307 R00308 R00327
            R00337 R00503 R00534 R00550 R00725 R00801 R00837 R00838
            R00839 R00850 R00874 R00952 R00953 R01006 R01100 R01101
            R01139 R01444 R01460 R01498 R01555 R01718 R02185 R02558
            R02595 R02727 R02738 R02985 R03075 R03323 R03604 R03703
            R03801 R03802 R03820 R04006 R04094 R04194 R04333 R04409
            R04410 R04411 R04498 R04503 R04949 R04998 R05061 R05140
            R05141 R05142 R05196 R05804 R05979 R05980 R05981 R06040
            R06053 R06056 R06058 R06059 R06067 R06069 R06079 R06087
            R06091 R06103 R06104 R06105 R06106 R06107 R06108 R06109
            R06112 R06113 R06114 R06115 R06135 R06204 R06620 R07147
            R07264 R08404 R08514 R08819 R08823 R08946 R09039
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00030  Pentose phosphate pathway
            ko00052  Galactose metabolism
            ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko00521  Streptomycin biosynthesis
            ko00524  Butirosin and neomycin biosynthesis
            ko00901  Indole alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
            ko02020  Two-component system
            ko02060  Phosphotransferase system (PTS)
            ko04113  Meiosis - yeast
            ko04910  Insulin signaling pathway
            ko04930  Type II diabetes mellitus
ENZYME      1.1.1.118       1.1.1.119       1.1.1.121       1.1.3.10
            1.1.5.2         1.1.99.10       1.1.99.28       2.3.1.72
            2.3.1.90        2.3.1.91        2.3.1.92        2.3.1.103
            2.3.1.143       2.3.1.152       2.3.1.-         2.4.1.8
            2.4.1.9         2.4.1.10        2.4.1.20        2.4.1.22
            2.4.1.25        2.4.1.31        2.4.1.64        2.4.1.99
            2.4.1.230       2.4.1.245       2.7.1.1         2.7.1.2
            2.7.1.41        2.7.1.42        2.7.1.61        2.7.1.62
            2.7.1.63        2.7.1.69        2.7.1.142       2.7.1.147
            3.1.1.33        3.1.3.9         3.1.3.10        3.1.3.58
            3.1.4.48        3.1.6.3         3.2.1.10        3.2.1.20
            3.2.1.21        3.2.1.22        3.2.1.23        3.2.1.28
            3.2.1.39        3.2.1.42        3.2.1.45        3.2.1.48
            3.2.1.62        3.2.1.74        3.2.1.84        3.2.1.86
            3.2.1.93        3.2.1.104       3.2.1.105       3.2.1.106
            3.2.1.107       3.2.1.108       3.2.1.117       3.2.1.118
            3.2.1.122       3.2.1.125       3.2.1.126       3.2.1.147
            3.2.1.-         5.3.1.5         5.4.2.5 (E)
DBLINKS     CAS: 50-99-7
            PubChem: 3333
            ChEBI: 4167
            KNApSAcK: C00001122
            3DMET: B04623
            NIKKAJI: J4.109B
ATOM        12
            1   C1y C    24.2781  -16.5372
            2   C1y C    24.2781  -17.9377
            3   O2x O    25.4860  -15.8370
            4   C1b C    23.0643  -15.8370
            5   C1y C    25.4860  -18.6379
            6   O1a O    23.0643  -18.6379
            7   C1y C    26.7055  -16.5372
            8   O1a O    22.0023  -16.7474
            9   C1y C    26.7055  -17.9377
            10  O1a O    25.4860  -20.0383
            11  O1a O    27.9134  -15.8370
            12  O1a O    27.9134  -18.6379
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C00032                      Compound
NAME        Heme;
            Haem;
            Protoheme;
            Heme B;
            Protoheme IX
FORMULA     C34H32FeN4O4
MASS        616.1773
REACTION    R00310 R00311 R00312 R00313 R00314 R02480 R03684 R04977
            R07411
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
ENZYME      1.1.2.3 (C)     1.2.3.1 (C)     1.2.3.7 (C)     1.3.3.10 (C)
            1.5.99.6 (C)    1.7.3.4 (C)     1.8.1.2 (C)     1.8.1.3 (C)
            1.8.3.1 (C)     1.11.1.5 (C)    1.11.1.6 (C)    1.11.1.7 (C)
            1.11.1.8 (C)    1.11.1.10 (C)   1.11.1.13 (C)   1.11.1.14 (C)
            1.13.11.11 (C)  1.13.99.3 (C)   1.14.13.11 (C)  1.14.13.17 (C)
            1.14.13.28 (C)  1.14.13.30 (C)  1.14.13.37 (C)  1.14.13.41 (C)
            1.14.13.42 (C)  1.14.13.47 (C)  1.14.13.48 (C)  1.14.13.49 (C)
            1.14.13.52 (C)  1.14.13.53 (C)  1.14.14.1 (C)   1.14.15.1 (C)
            1.14.15.3 (C)   1.14.15.4 (C)   1.14.15.6 (C)   1.14.99.3
            1.14.99.9 (C)   1.14.99.10 (C)  1.14.99.28 (C)  2.5.1.-
            4.4.1.17        4.99.1.1        5.3.99.4 (C)    5.3.99.5 (C)
DBLINKS     CAS: 14875-96-8
            PubChem: 3334
            ChEBI: 17627
ATOM        43
            1   C8y C    38.3311  -24.4093
            2   C8x C    37.0877  -24.9517
            3   N4y N    38.4255  -23.0539
            4   C8y C    39.6633  -24.9220
            5   C8y C    35.8081  -24.4409
            6   C8y C    39.7458  -22.7390
            7   C8y C    40.4724  -23.8868
            8   C8y C    34.6012  -25.0465
            9   N5x N    35.5935  -23.0902
            10  C8x C    40.2335  -21.5190
            11  N4y N    35.4990  -20.1625
            12  C8y C    33.6306  -24.1414
            13  C8y C    34.2616  -22.8698
            14  C8y C    39.7341  -20.3003
            15  C8y C    35.6717  -18.8120
            16  C8y C    34.1485  -20.4006
            17  C8x C    33.7205  -21.6685
            18  C8y C    40.3465  -19.0685
            19  N5x N    38.3894  -20.0914
            20  C8y C    34.4400  -18.2358
            21  C8x C    36.9035  -18.1530
            22  C8y C    33.5071  -19.2108
            23  C8y C    39.3772  -18.1286
            24  C8y C    38.1700  -18.7596
            25  C2b C    34.4284  -16.8619
            26  C1a C    32.1390  -19.2108
            27  C1a C    39.3656  -16.7545
            28  C2a C    35.6129  -16.1613
            29  C2b C    41.7030  -18.8429
            30  C2a C    42.6178  -19.9540
            31  C1b C    39.6262  -26.3663
            32  C1b C    40.8679  -27.1168
            33  C6a C    40.8314  -28.5599
            34  O6a O    42.0729  -29.3105
            35  O6a O    39.5674  -29.2595
            36  C1b C    34.5461  -26.3913
            37  C1b C    33.3485  -27.0231
            38  C6a C    33.2935  -28.3678
            39  O6a O    32.0959  -28.9925
            40  O6a O    34.4292  -29.0947
            41  C1a C    32.1885  -24.2077
            42  C1a C    41.7812  -23.9500
            43  Z   Fe   36.9209  -21.6094
BOND        48
            1    11  16 1
            2    13  17 2
            3    14  18 1
            4    14  19 2
            5    15  20 2
            6    15  21 1
            7    16  22 2
            8    18  23 2
            9    19  24 1
            10   20  25 1
            11   22  26 1
            12   23  27 1
            13    6   7 1
            14   12  13 1
            15   16  17 1
            16   20  22 1
            17   21  24 2
            18   23  24 1
            19   25  28 2
            20   18  29 1
            21   29  30 2
            22    1   2 2
            23    4  31 1
            24    1   3 1
            25   31  32 1
            26    1   4 1
            27   32  33 1
            28    2   5 1
            29   33  34 2
            30    3   6 1
            31   33  35 1
            32    4   7 2
            33    8  36 1
            34    5   8 1
            35   36  37 1
            36    5   9 2
            37   37  38 1
            38    6  10 2
            39   38  39 1
            40    8  12 2
            41   38  40 2
            42    9  13 1
            43   12  41 1
            44   10  14 1
            45    7  42 1
            46   11  15 1
            47   11  43 1
            48    3  43 1
///
ENTRY       C00033                      Compound
NAME        Acetate;
            Acetic acid;
            Ethanoic acid;
            Glacial acetic acid
FORMULA     C2H4O2
MASS        60.0211
REMARK      Same as: D00010
REACTION    R00227 R00229 R00235 R00315 R00316 R00317 R00318 R00319
            R00320 R00321 R00322 R00324 R00325 R00326 R00327 R00338
            R00362 R00393 R00458 R00488 R00628 R00651 R00669 R00710
            R00711 R00743 R00897 R00909 R00928 R01019 R01026 R01156
            R01179 R01200 R01241 R01287 R01308 R01323 R01359 R01426
            R01649 R01810 R01987 R02026 R02059 R02276 R02333 R02733
            R02942 R02955 R03062 R03131 R03132 R03133 R03134 R03145
            R03153 R03217 R03403 R03482 R03601 R03884 R04000 R04043
            R04056 R04057 R04091 R04141 R04146 R04174 R04397 R04449
            R04450 R04452 R04490 R04525 R04587 R04727 R04769 R04859
            R04945 R05138 R05168 R05219 R05336 R05508 R05509 R05677
            R05880 R05917 R06241 R06845 R06893 R07183 R07300 R07301
            R07342 R07513 R07832 R08090 R08206 R08517 R08518 R08600
            R08601 R08874 R08876 R08895 R08901 R08944 R09107
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00430  Taurine and hypotaurine metabolism
            ko00440  Phosphonate and phosphinate metabolism
            ko00450  Selenoamino acid metabolism
            ko00534  Glycosaminoglycan biosynthesis - heparan sulfate
            ko00620  Pyruvate metabolism
            ko00622  Toluene and xylene degradation
            ko00660  C5-Branched dibasic acid metabolism
            ko00680  Methane metabolism
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            ko00908  Zeatin biosynthesis
            ko00920  Sulfur metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.3         1.2.1.4         1.2.1.5         1.2.2.2
            1.2.99.3        1.2.99.6        1.13.11.50      1.13.12.4
            1.14.13.54      1.14.99.9       2.1.1.152       2.3.1.187
            2.5.1.47        2.5.1.48        2.5.1.49        2.5.1.50
            2.5.1.51        2.5.1.52        2.5.1.53        2.5.1.65
            2.7.1.86 (E)    2.7.2.1         2.7.2.12        2.7.2.15
            2.8.3.1         2.8.3.3         2.8.3.8         2.8.3.10
            2.8.3.11        2.8.3.12        2.8.3.14        2.8.3.-
            3.1.1.2         3.1.1.6         3.1.1.7         3.1.1.8
            3.1.1.33        3.1.1.41        3.1.1.47        3.1.1.53
            3.1.1.54        3.1.1.55        3.1.1.56        3.1.1.58
            3.1.1.66        3.1.1.71        3.1.1.80        3.1.2.1
            3.1.2.16        3.5.1.4         3.5.1.14        3.5.1.15
            3.5.1.16        3.5.1.17        3.5.1.21        3.5.1.25
            3.5.1.29        3.5.1.33        3.5.1.41        3.5.1.47
            3.5.1.48        3.5.1.51        3.5.1.62        3.5.1.63
            3.5.1.66        3.5.1.76        3.5.1.85        3.5.1.89
            3.5.1.-         3.6.1.7         3.6.1.20        3.7.1.1
            3.7.1.6         3.7.1.-         3.11.1.2        4.1.2.30
            4.1.3.4         4.1.3.6         4.1.3.22        4.1.3.26
            6.2.1.1         6.2.1.13        6.2.1.22
DBLINKS     CAS: 64-19-7
            PubChem: 3335
            LIPIDMAPS: LMFA01010002
            LipidBank: DFA0002
            KNApSAcK: C00001176
            PDB-CCD: ACT
            3DMET: B00009
            NIKKAJI: J2.355H
ATOM        4
            1   C6a C    24.5700  -15.7500
            2   C1a C    25.7840  -16.4527
            3   O6a O    23.3619  -16.4527
            4   O6a O    24.5700  -14.3503
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       C00034                      Compound
NAME        Manganese;
            Mn2+;
            Mn(II);
            Mn(III)
FORMULA     Mn
MASS        54.9381
REACTION    R00011
PATHWAY     ko00195  Photosynthesis
            ko01100  Metabolic pathways
            ko02010  ABC transporters
            ko02020  Two-component system
ENZYME      1.1.1.44 (C)    1.1.1.84 (C)    1.1.1.93 (C)    1.1.3.19 (C)
            1.2.3.4 (C)     1.3.1.5 (C)     1.3.99.15 (C)   1.10.3.4 (C)
            1.11.1.6 (C)    1.11.1.13       1.14.99.19 (C)  1.15.1.1 (C)
            2.1.1.12 (C)    2.4.1.41 (C)    2.4.1.133 (C)   2.4.1.134 (C)
            2.4.1.135 (C)   2.4.1.163 (C)   2.4.1.164 (C)   2.4.1.165 (C)
            2.4.1.174 (C)   2.5.1.17 (C)    2.7.9.2 (C)     3.4.11.2 (C)
            3.4.11.5 (C)    3.4.11.9 (C)    3.4.11.13 (C)   3.4.11.15 (I)
            3.4.11.17 (C)   3.4.13.3 (C)    3.4.13.9 (C)    3.4.13.12 (C)
            3.4.13.18 (E)   3.4.17.13 (E)   3.5.1.57 (C)    3.5.3.2 (C)
            3.5.3.7 (C)     3.5.3.17 (C)    3.6.2.2 (C)     4.1.1.3 (C)
            4.2.1.44 (C)    4.2.1.81 (C)    5.1.2.2 (C)     5.5.1.1 (C)
            5.5.1.7 (C)     5.5.1.11 (C)    6.4.1.1 (C)
DBLINKS     CAS: 7439-96-5
            PubChem: 3336
            ChEBI: 18291
            PDB-CCD: MN MN3
            NIKKAJI: J89.952F
ATOM        1
            1   Z   Mn   22.1200  -16.1700
BOND        0
///
ENTRY       C00035                      Compound
NAME        GDP;
            Guanosine 5'-diphosphate;
            Guanosine diphosphate
FORMULA     C10H15N5O11P2
MASS        443.0243
REMARK      Same as: G10620
REACTION    R00328 R00330 R00332 R00335 R00336 R00337 R00394 R00430
            R00431 R00432 R00439 R00517 R00883 R00887 R00890 R00968
            R01009 R01135 R01517 R02019 R02168 R02405 R02890 R03129
            R03378 R03519 R03768 R03769 R03829 R04081 R04082 R04331
            R04502 R04553 R04646 R05002 R05106 R05768 R06558 R07257
            R07678 R08692 R08858 R08947
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      1.17.4.1        2.4.1.29        2.4.1.32        2.4.1.33
            2.4.1.36        2.4.1.48        2.4.1.54        2.4.1.65
            2.4.1.69        2.4.1.83        2.4.1.110       2.4.1.132
            2.4.1.142       2.4.1.152       2.4.1.217       2.4.1.246
            2.4.1.-         2.7.1.11 (E)    2.7.1.40        2.7.1.48
            2.7.1.81        2.7.1.156       2.7.2.10        2.7.4.6
            2.7.4.8         2.7.7.8         2.7.7.22        2.7.-.-
            3.1.7.2         3.2.1.42        3.6.1.5         3.6.1.6
            3.6.1.42        3.6.5.1         3.6.5.2         3.6.5.3
            3.6.5.4         3.6.5.5         3.6.5.6         4.1.1.32
            6.2.1.4         6.2.1.10        6.3.4.4
DBLINKS     CAS: 146-91-8
            PubChem: 3337
            ChEBI: 17552
            PDB-CCD: GDP
            3DMET: B01135
            NIKKAJI: J40.056D
ATOM        28
            1   N4y N    29.0166  -14.4798
            2   C8y C    30.0765  -15.2194
            3   C1y C    27.7235  -14.8990
            4   C8x C    29.4941  -13.0820
            5   C8y C    31.3170  -14.3109
            6   N5x N    30.2163  -16.6406
            7   O2x O    26.5879  -14.0431
            8   C1y C    27.2927  -16.1513
            9   N5x N    30.9443  -13.0878
            10  C8y C    32.5692  -14.8643
            11  C8y C    31.5385  -17.2288
            12  C1y C    25.4813  -14.8409
            13  C1y C    25.9123  -16.1513
            14  O1a O    28.1022  -17.2869
            15  N4x N    32.7324  -16.3551
            16  O5x O    33.6816  -14.0372
            17  N1a N    31.6898  -18.6150
            18  C1b C    24.1534  -14.4099
            19  O1a O    25.4639  -17.4734
            20  O2b O    23.1167  -15.3360
            21  P1b P    21.7248  -15.3360
            22  O2c O    20.3329  -15.3360
            23  O1c O    21.7190  -16.7338
            24  O1c O    21.7190  -13.9439
            25  P1b P    18.9408  -15.3301
            26  O1c O    18.9992  -16.7279
            27  O1c O    17.5430  -15.3301
            28  O1c O    18.9992  -13.9382
BOND        30
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28    5   9 1
            29   11  15 1
            30   12  13 1
///
ENTRY       C00036                      Compound
NAME        Oxaloacetate;
            Oxalacetic acid;
            Oxaloacetic acid;
            2-Oxobutanedioic acid;
            Oxosuccinic acid;
            keto-Oxaloacetate
FORMULA     C4H4O5
MASS        132.0059
REACTION    R00217 R00338 R00339 R00340 R00341 R00342 R00343 R00344
            R00345 R00346 R00347 R00348 R00350 R00351 R00352 R00353
            R00354 R00355 R00357 R00359 R00360 R00361 R00362 R00363
            R00373 R00400 R00431 R00477 R00493 R00695 R00726 R00930
            R00931 R01144 R01257 R01447 R01713 R01731 R03735 R05053
            R05758 R07164 R07165
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00020  Citrate cycle (TCA cycle)
            ko00250  Alanine, aspartate and glutamate metabolism
            ko00362  Benzoate degradation via hydroxylation
            ko00620  Pyruvate metabolism
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00680  Methane metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02020  Two-component system
            ko04964  Proximal tubule bicarbonate reclamation
ENZYME      1.1.1.37        1.1.1.38        1.1.1.40        1.1.1.82
            1.1.3.3         1.1.5.4         1.1.99.7        1.4.1.21
            1.4.3.1         1.4.3.2         1.4.3.15        1.4.3.16
            2.1.3.1         2.3.3.1         2.3.3.2         2.3.3.3
            2.3.3.5         2.3.3.8         2.6.1.1         2.6.1.12
            2.6.1.21        2.6.1.31        2.6.1.35        2.6.1.57
            2.6.1.70        2.6.1.78        2.6.1.-         3.1.1.44
            3.5.1.3         3.7.1.1         4.1.1.3         4.1.1.31
            4.1.1.32        4.1.1.38        4.1.1.49        4.1.3.6
            4.1.3.13        4.1.3.17        4.1.3.34        4.2.1.32
            4.2.1.81        4.3.1.16        4.3.1.20        5.3.2.2
            6.4.1.1
DBLINKS     CAS: 328-42-7
            PubChem: 3338
            ChEBI: 30744
            KNApSAcK: C00001197
            PDB-CCD: OAA
            3DMET: B00010
            NIKKAJI: J5.675H
ATOM        9
            1   C5a C    21.5736  -15.6638
            2   C1b C    22.9771  -15.6638
            3   C6a C    20.6530  -16.7130
            4   O5a O    21.0529  -14.4776
            5   C6a C    23.6787  -16.8742
            6   O6a O    19.2817  -16.4364
            7   O6a O    21.0402  -18.0393
            8   O6a O    22.9706  -18.0843
            9   O6a O    25.0057  -16.7976
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C00037                      Compound
NAME        Glycine;
            Aminoacetic acid;
            Gly
FORMULA     C2H5NO2
MASS        75.032
REMARK      Same as: D00011
COMMENT     glycine receptor agonist
REACTION    R00364 R00365 R00366 R00367 R00368 R00369 R00371 R00372
            R00373 R00374 R00395 R00478 R00497 R00565 R00588 R00610
            R00611 R00652 R00751 R00775 R00830 R00899 R00945 R01221
            R01424 R01723 R01766 R01957 R02452 R02551 R02729 R03121
            R03284 R03425 R03579 R03654 R03718 R03956 R03975 R04144
            R04486 R04777 R04951 R05055 R05704 R05835 R05841 R06171
            R07226 R07463 R08195 R08196 R08252 R08701 R08744 R09099
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko00230  Purine metabolism
            ko00260  Glycine, serine and threonine metabolism
            ko00310  Lysine degradation
            ko00460  Cyanoamino acid metabolism
            ko00480  Glutathione metabolism
            ko00680  Methane metabolism
            ko00730  Thiamine metabolism
            ko00860  Porphyrin and chlorophyll metabolism
            ko00910  Nitrogen metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      1.4.1.1         1.4.1.10        1.4.2.1         1.4.3.3
            1.4.3.19        1.4.4.2         1.4.99.5        1.5.1.22
            1.5.3.1         1.5.99.1        1.8.1.4         1.21.4.2
            2.1.1.20        2.1.1.156       2.1.1.162       2.1.2.1
            2.1.2.4         2.1.2.10        2.1.4.1         2.3.1.13
            2.3.1.29        2.3.1.37        2.3.1.65        2.3.1.71
            2.3.1.-         2.3.2.15        2.3.2.-         2.6.1.4
            2.6.1.35        2.6.1.44        2.6.1.45        2.6.1.60
            2.6.1.63        2.6.1.73        3.4.11.1        3.4.11.2
            3.4.11.23       3.4.13.3        3.5.1.24        3.5.1.32
            3.5.1.58        3.5.1.71        3.5.3.2         4.1.2.5
            4.1.2.26        4.1.2.42        4.1.2.-         4.1.3.14
            6.1.1.14        6.3.2.3         6.3.4.13
DBLINKS     CAS: 56-40-6
            PubChem: 3339
            ChEBI: 15428
            KNApSAcK: C00001361
            PDB-CCD: GLY
            3DMET: B01136
            NIKKAJI: J1.163K
ATOM        5
            1   C6a C    23.1647  -17.2677
            2   C1b C    24.3169  -18.0242
            3   O6a O    21.9368  -17.9603
            4   O6a O    23.1881  -15.8654
            5   N1a N    24.2876  -19.4324
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C00038                      Compound
NAME        Zinc;
            Zn2+;
            Zn(II)
FORMULA     Zn
MASS        63.9291
PATHWAY     ko02010  ABC transporters
            ko02020  Two-component system
ENZYME      1.1.1.1 (C)     1.1.1.2 (C)     1.1.1.251 (C)   1.1.99.6 (C)
            1.2.99.2 (C)    1.3.99.11 (C)   1.13.11.29 (C)  1.13.11.30 (C)
            1.15.1.1 (C)    2.1.1.12 (C)    2.1.1.13 (C)    2.1.1.14 (C)
            2.1.3.1 (C)     2.7.11.14 (I)   2.7.11.15 (I)   3.1.4.3 (C)
            3.1.4.4 (C)     3.4.11.1 (C)    3.4.11.2 (C)    3.4.11.3 (C)
            3.4.11.4 (C)    3.4.11.6 (C)    3.4.11.7 (C)    3.4.11.10 (C)
            3.4.11.14 (C)   3.4.11.15 (I)   3.4.13.3 (C)    3.4.13.18 (C)
            3.4.13.19 (C)   3.4.15.1 (C)    3.4.15.4 (C)    3.4.17.1 (C)
            3.4.17.2 (C)    3.4.17.3 (C)    3.4.17.10 (C)   3.4.17.11 (C)
            3.4.17.14 (E)   3.4.17.20 (C)   3.4.17.22 (C)   3.4.24.6 (C)
            3.4.24.7 (C)    3.4.24.11 (C)   3.4.24.12 (C)   3.4.24.14 (C)
            3.4.24.16 (C)   3.4.24.19 (C)   3.4.24.25 (C)   3.4.24.29 (C)
            3.4.24.35 (C)   3.4.24.37 (C)   3.4.24.38 (C)   3.4.24.39 (C)
            3.4.24.41 (C)   3.4.24.43 (C)   3.4.24.44 (C)   3.4.24.45 (C)
            3.4.24.46 (C)   3.4.24.47 (C)   3.4.24.49 (C)   3.4.24.50 (C)
            3.4.24.51 (C)   3.4.24.52 (C)   3.4.24.54 (C)   3.4.24.55 (C)
            3.4.24.56 (C)   3.4.24.64 (C)   3.4.24.74 (C)   3.4.24.75 (C)
            3.5.1.58 (C)    3.5.1.81 (C)    3.5.1.82 (C)    3.5.1.83 (C)
            3.11.1.2 (C)    4.1.2.13 (C)    4.2.1.1 (C)     4.2.1.24 (C)
            5.3.1.8 (C)     6.4.1.1 (C)
DBLINKS     CAS: 7440-66-6
            PubChem: 3340
            ChEBI: 29105
            PDB-CCD: ZN
            NIKKAJI: J3.735D
ATOM        1
            1   Z   Zn   22.1200  -16.1700
BOND        0
///
ENTRY       C00039                      Compound
NAME        DNA;
            DNAn;
            DNAn+1;
            (Deoxyribonucleotide)n;
            (Deoxyribonucleotide)m;
            (Deoxyribonucleotide)n+m;
            Deoxyribonucleic acid
FORMULA     C10H17O8PR2(C5H8O5PR)n
REACTION    R00375 R00376 R00377 R00378 R00379 R00380 R00381 R00382
PATHWAY     ko00230  Purine metabolism
            ko00240  Pyrimidine metabolism
            ko00312  beta-Lactam resistance
            ko01100  Metabolic pathways
ENZYME      2.1.1.37        2.7.7.7         2.7.7.31        2.7.7.49
            6.5.1.1         6.5.1.2
DBLINKS     CAS: 9007-49-2
            PubChem: 3341
            ChEBI: 16991
            NIKKAJI: J209.154B
ATOM        33
            1   C1y C    15.8167  -13.9507
            2   C1y C    16.1990  -15.2975
            3   C1x C    17.5981  -15.3501
            4   C1y C    18.0804  -14.0358
            5   O2x O    16.9795  -13.1709
            6   R   R    19.3992  -13.6620
            7   C1b C    14.4988  -13.4670
            8   O2b O    15.3073  -16.4326
            9   P1b P    15.3073  -17.8326
            10  O2b O    15.3073  -19.2326
            11  O1c O    13.9073  -17.8326
            12  O1c O    16.7073  -17.8326
            13  C1y C    18.5500  -20.5800
            14  C1y C    18.9000  -21.9800
            15  C1x C    20.3000  -21.9800
            16  C1y C    20.7900  -20.7200
            17  O2x O    19.7400  -19.8100
            18  R   R    22.1200  -20.3000
            19  C1b C    17.2200  -20.0900
            20  O2b O    18.0600  -23.1000
            21  P1b P    18.0600  -24.5000
            22  O2b O    18.0600  -25.9000
            23  O1c O    16.6600  -24.5000
            24  O1c O    19.4600  -24.5000
            25  O1a O    13.4321  -14.3570
            26  C1y C    21.8736  -28.8581
            27  C1x C    23.2731  -28.8210
            28  C1y C    23.6703  -27.4786
            29  O2x O    22.5163  -26.6859
            30  C1y C    21.4059  -27.5385
            31  C1b C    20.0690  -27.1427
            32  R   R    24.9707  -27.0181
            33  O1a O    21.0789  -30.0151
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 1 #Up
            7     1   7 1 #Up
            8     2   8 1 #Down
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 2
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   13  17 1
            18   16  18 1 #Up
            19   13  19 1 #Up
            20   14  20 1 #Down
            21   20  21 1
            22   21  22 1
            23   21  23 1
            24   21  24 2
            25   10  19 1
            26    7  25 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   26  30 1
            32   30  31 1 #Up
            33   28  32 1 #Up
            34   22  31 1
            35   26  33 1 #Down
BRACKET     1    16.8000  -21.2100   16.8000  -18.7600
            1    19.1100  -25.6200   19.1100  -28.0700
            1  n
  ORIGINAL  1   13  14  15  16  17  18  19  20  21  22  23  24
  REPEAT    1
///
ENTRY       C00040                      Compound
NAME        Acyl-CoA;
            Acyl coenzyme A
FORMULA     C22H35N7O17P3SR
REACTION    R00383 R00384 R00385 R00387 R00388 R00389 R00390 R00391
            R00392 R00393 R00394 R00395 R00577 R00851 R01013 R01318
            R01319 R01368 R01461 R01496 R01999 R02241 R02242 R02251
            R02366 R02543 R03109 R03438 R03755 R04361 R04363 R04413
            R04480 R05189 R06361 R06517 R06872 R07162 R07382 R08712
            R08713 R09034 R09035 R09036 R09037
PATHWAY     ko00561  Glycerolipid metabolism
            ko00564  Glycerophospholipid metabolism
            ko04920  Adipocytokine signaling pathway
ENZYME      1.3.1.8         1.3.1.37        1.3.1.38        1.3.1.44
            1.3.3.6         1.3.99.3        1.3.99.13       2.3.1.13
            2.3.1.15        2.3.1.16        2.3.1.20        2.3.1.22
            2.3.1.23        2.3.1.24        2.3.1.25        2.3.1.26
            2.3.1.42        2.3.1.51        2.3.1.52        2.3.1.62
            2.3.1.68        2.3.1.75        2.3.1.76        2.3.1.104
            2.3.1.111       2.3.1.125       2.3.1.164       2.3.1.185
            2.3.1.186       2.3.1.-         2.8.3.8         3.1.2.18
            3.1.2.19        3.1.2.20        6.2.1.2         6.2.1.3
            6.2.1.10
DBLINKS     CAS: 9029-97-4
            PubChem: 3342
            ChEBI: 17984
            LIPIDMAPS: LMFA07050000
ATOM        51
            1   N4y N     1.1069    3.0310
            2   C1y C     0.8345    1.2759
            3   C8y C    -0.1966    3.0310
            4   C8x C     1.1172    3.7862
            5   O2x O     0.2138    1.7241
            6   C1y C     0.6069    0.5724
            7   C8y C    -0.1966    3.7862
            8   N5x N    -0.8552    2.6448
            9   N5x N     0.4621    4.1690
            10  C1y C    -0.3966    1.2862
            11  C1y C    -0.1586    0.5724
            12  O1a O     1.0483   -0.0345
            13  C8y C    -0.8552    4.1621
            14  C8x C    -1.5035    3.0310
            15  C1b C    -1.1000    1.5069
            16  O2b O    -0.5448    0.0345
            17  N5x N    -1.5035    3.7862
            18  N1a N    -0.8552    4.9138
            19  O2b O    -2.1241    1.0241
            20  P1b P    -1.3414    0.0379
            21  P1b P    -3.3207    1.0103
            22  O1c O    -1.2828    0.7517
            23  O1c O    -2.0759    0.0207
            24  O1c O    -1.3483   -0.7138
            25  O2c O    -3.3241   -0.5793
            26  O1c O    -3.3345    1.7414
            27  O1c O    -4.0759    1.0241
            28  P1b P    -3.3172   -2.1069
            29  O2b O    -2.4828   -2.1069
            30  O1c O    -3.3310   -2.9931
            31  O1c O    -4.0138   -2.1103
            32  C1b C    -1.8897   -1.7172
            33  C1d C    -1.2414   -2.0931
            34  C1c C    -0.5897   -1.7172
            35  C1a C    -1.2345   -2.6724
            36  C1a C    -1.2931   -1.3207
            37  C5a C     0.0586   -2.0931
            38  O1a O    -0.5897   -0.9690
            39  N1b N     0.7069   -1.7172
            40  O5a O     0.0586   -2.8414
            41  C1b C     1.3586   -2.0931
            42  C1b C     2.0069   -1.7172
            43  C5a C     2.6552   -2.0931
            44  N1b N     3.3069   -1.7172
            45  O5a O     2.6552   -2.8414
            46  C1b C     3.9552   -2.0931
            47  C1b C     4.6069   -1.7172
            48  S2a S     5.2552   -2.0931
            49  C5a C     5.9035   -1.7172
            50  O5a O     5.9035   -0.9655
            51  R   R     6.5552   -2.0931
BOND        53
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 2
            50   49  51 1
            51    7   9 1
            52   10  11 1
            53   14  17 1
///
ENTRY       C00041                      Compound
NAME        L-Alanine;
            L-2-Aminopropionic acid;
            L-alpha-Alanine
FORMULA     C3H7NO2
MASS        89.0477
REMARK      Same as: D00012
REACTION    R00258 R00369 R00396 R00397 R00398 R00400 R00401 R00453
            R00576 R00585 R00692 R00863 R00907 R00987 R01215 R01261
            R01712 R02050 R02271 R02293 R02668 R02970 R03001 R03038
            R03193 R03210 R03502 R03598 R03599 R03854 R03936 R04112
            R04152 R04187 R05652 R07460 R08197 R08714 R08872 R09048
PATHWAY     ko00250  Alanine, aspartate and glutamate metabolism
            ko00270  Cysteine and methionine metabolism
            ko00430  Taurine and hypotaurine metabolism
            ko00450  Selenoamino acid metabolism
            ko00473  D-Alanine metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko02010  ABC transporters
ENZYME      1.4.1.1         1.5.1.17        2.3.1.47        2.6.1.2
            2.6.1.12        2.6.1.15        2.6.1.18        2.6.1.30
            2.6.1.37        2.6.1.40        2.6.1.41        2.6.1.43
            2.6.1.44        2.6.1.46        2.6.1.47        2.6.1.51
            2.6.1.56        2.6.1.58        2.6.1.66        2.6.1.71
            2.6.1.77        2.6.1.84        2.6.1.-         2.8.1.7
            3.5.1.28        3.7.1.3         4.1.1.12        4.1.1.64
            4.4.1.16        5.1.1.1         6.1.1.7         6.3.2.8
DBLINKS     CAS: 56-41-7
            PubChem: 3343
            ChEBI: 16977
            KNApSAcK: C00001332
            PDB-CCD: ALA
            3DMET: B00011
            NIKKAJI: J9.168E
ATOM        6
            1   O6a O    22.7503  -15.7507
            2   C6a C    23.9627  -15.0506
            3   C1c C    25.1753  -15.7507
            4   C1a C    26.3878  -15.0506
            5   O6a O    23.9627  -13.6508
            6   N1a N    25.1753  -17.1506
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 1 #Down
///
ENTRY       C00042                      Compound
NAME        Succinate;
            Succinic acid;
            Butanedionic acid;
            Ethylenesuccinic acid
FORMULA     C4H6O4
MASS        118.0266
REACTION    R00402 R00405 R00406 R00407 R00408 R00409 R00410 R00411
            R00412 R00432 R00479 R00499 R00713 R00714 R00727 R00999
            R01252 R01288 R01412 R01559 R01780 R01879 R02084 R02160
            R02164 R02397 R02407 R02444 R02445 R02486 R02508 R02603
            R02734 R02956 R02990 R03008 R03009 R03126 R03154 R03218
            R03219 R03260 R03376 R03451 R03590 R03640 R03737 R03806
            R03809 R03812 R04073 R04276 R04946 R05036 R05037 R05039
            R05097 R05228 R05229 R05301 R05302 R05320 R05419 R05466
            R05468 R05469 R05588 R05722 R05723 R05857 R06322 R06323
            R06335 R06336 R06337 R06338 R06539 R06540 R06551 R06855
            R06904 R07184 R07185 R07186 R07187 R07329 R07366 R07367
            R07368 R07993 R07996 R07997 R08050 R08081 R08082 R08610
            R08611 R08972
PATHWAY     ko00020  Citrate cycle (TCA cycle)
            ko00190  Oxidative phosphorylation
            ko00250  Alanine, aspartate and glutamate metabolism
            ko00350  Tyrosine metabolism
            ko00360  Phenylalanine metabolism
            ko00361  gamma-Hexachlorocyclohexane degradation
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00632  Benzoate degradation via CoA ligation
            ko00640  Propanoate metabolism
            ko00650  Butanoate metabolism
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02020  Two-component system
ENZYME      1.2.1.16        1.2.1.24        1.3.1.6         1.3.5.1
            1.3.99.1        1.14.11.1       1.14.11.2       1.14.11.3
            1.14.11.4       1.14.11.6       1.14.11.7       1.14.11.8
            1.14.11.9       1.14.11.10      1.14.11.11      1.14.11.12
            1.14.11.13      1.14.11.14      1.14.11.15      1.14.11.16
            1.14.11.17      1.14.11.18      1.14.11.19      1.14.11.20
            1.14.11.21      1.14.11.22      1.14.11.23      1.14.11.24
            1.14.11.25      1.14.11.26      1.14.11.-       1.14.20.1
            2.5.1.48        2.5.1.-         2.8.3.2         2.8.3.5
            2.8.3.6         2.8.3.7         2.8.3.13        2.8.3.15
            2.8.3.-         3.1.2.3         3.1.2.13        3.5.1.18
            3.5.1.96        3.7.1.-         4.1.3.1         4.1.3.30
            6.2.1.4         6.2.1.5
DBLINKS     CAS: 110-15-6
            PubChem: 3344
            ChEBI: 15741
            KNApSAcK: C00001205
            3DMET: B00012
            NIKKAJI: J2.879G
ATOM        8
            1   O6a O    16.9400  -13.4400
            2   C6a C    18.1524  -12.7400
            3   C1b C    19.3649  -13.4400
            4   C1b C    20.5773  -12.7400
            5   C6a C    21.7897  -13.4400
            6   O6a O    23.0022  -12.7400
            7   O6a O    18.1524  -11.3402
            8   O6a O    21.7897  -14.8399
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
///
ENTRY       C00043                      Compound
NAME        UDP-N-acetyl-D-glucosamine;
            UDP-N-acetylglucosamine
FORMULA     C17H27N3O17P2
MASS        607.0816
REMARK      Same as: G10610
REACTION    R00414 R00416 R00417 R00418 R00420 R00421 R00422 R00423
            R00504 R00660 R01007 R01008 R01996 R02335 R02654 R02717
            R02789 R02790 R03513 R03514 R04291 R04451 R04493 R04494
            R04567 R04575 R04619 R04636 R04642 R04653 R04654 R04659
            R04662 R04665 R05032 R05327 R05662 R05969 R07258 R07259
            R07334 R07397 R08856 R08894 R08900
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko00524  Butirosin and neomycin biosynthesis
            ko00540  Lipopolysaccharide biosynthesis
            ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.136       2.3.1.129       2.4.1.16        2.4.1.39
            2.4.1.56        2.4.1.70        2.4.1.94        2.4.1.102
            2.4.1.138       2.4.1.141       2.4.1.143       2.4.1.144
            2.4.1.145       2.4.1.146       2.4.1.147       2.4.1.148
            2.4.1.149       2.4.1.150       2.4.1.153       2.4.1.155
            2.4.1.163       2.4.1.164       2.4.1.198       2.4.1.201
            2.4.1.206       2.4.1.212       2.4.1.223       2.4.1.224
            2.4.1.227       2.4.1.-         2.5.1.7         2.7.7.23
            2.7.8.15        2.7.8.17        2.7.8.18        2.7.8.-
            5.1.3.2         5.1.3.7         5.1.3.14
DBLINKS     PubChem: 3345
            ChEBI: 16264
            KNApSAcK: C00019358
            PDB-CCD: UD1
            3DMET: B04624
            NIKKAJI: J506.541K
ATOM        39
            1   C1y C    32.0842  -27.6135
            2   N4y N    33.1497  -25.4069
            3   O2x O    30.9722  -26.8043
            4   C1y C    31.6883  -28.8885
            5   C8y C    31.9794  -24.6965
            6   C8x C    34.3492  -24.6965
            7   C1y C    29.8776  -27.5902
            8   C1y C    30.3259  -28.8885
            9   O1a O    32.4918  -29.9948
            10  N4x N    31.9794  -23.3165
            11  O5x O    30.7917  -25.3719
            12  C8x C    34.3492  -23.3165
            13  C1b C    28.5850  -27.1826
            14  O1a O    29.5225  -29.9948
            15  C8y C    33.1556  -22.6411
            16  O2b O    28.2939  -25.8493
            17  O5x O    33.1556  -21.2730
            18  P1b P    26.9256  -25.8493
            19  O2c O    25.5632  -25.8493
            20  O1c O    26.9256  -24.4811
            21  O1c O    26.9198  -27.2059
            22  P1b P    24.2066  -25.8493
            23  O2b O    22.8325  -25.8435
            24  O1c O    24.2066  -24.4811
            25  O1c O    24.2066  -27.2059
            26  C1y C    21.6506  -26.5130
            27  C1y C    21.6506  -27.8871
            28  O2x O    20.4629  -25.8435
            29  C1y C    20.4629  -28.5625
            30  N1b N    23.0887  -29.0283
            31  C1y C    19.2810  -26.5130
            32  C1y C    19.2810  -27.8871
            33  O1a O    20.4629  -29.9249
            34  C5a C    23.5022  -30.2510
            35  C1b C    18.1222  -25.8435
            36  O1a O    18.1222  -28.5625
            37  C1a C    24.8471  -30.4198
            38  O5a O    22.6637  -31.3282
            39  O1a O    17.0801  -26.7168
BOND        41
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39    7   8 1
            40   12  15 1
            41   31  32 1
///
ENTRY       C00044                      Compound
NAME        GTP;
            Guanosine 5'-triphosphate
FORMULA     C10H16N5O14P3
MASS        522.9907
REMARK
REACTION    R00012 R00330 R00335 R00394 R00424 R00425 R00426 R00428
            R00429 R00430 R00431 R00432 R00434 R00441 R00517 R00885
            R00954 R00968 R01135 R01232 R01517 R01951 R02020 R02405
            R03318 R03378 R03828 R05222 R06558 R07306 R08057
PATHWAY     ko00230  Purine metabolism
            ko00740  Riboflavin metabolism
            ko00790  Folate biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.17.4.2        2.7.1.40        2.7.1.48        2.7.1.81
            2.7.1.156       2.7.2.10        2.7.4.6         2.7.6.5
            2.7.7.6         2.7.7.13        2.7.7.28        2.7.7.30
            2.7.7.34        2.7.7.45        2.7.7.48        2.7.7.50
            2.7.7.62        2.7.7.65        3.5.4.16        3.5.4.25
            3.5.4.29        3.6.1.5         3.6.1.8         3.6.1.17
            3.6.1.19        3.6.5.1         3.6.5.2         3.6.5.3
            3.6.5.4         3.6.5.5         3.6.5.6         4.1.1.32
            4.6.1.1         4.6.1.2         6.2.1.4         6.2.1.10
            6.3.4.4
DBLINKS     CAS: 86-01-1
            PubChem: 3346
            ChEBI: 15996
            KNApSAcK: C00007223
            PDB-CCD: GTP
            3DMET: B01137
            NIKKAJI: J40.055F
ATOM        32
            1   N4y N    30.4819  -14.4881
            2   C8y C    31.5402  -15.2362
            3   C1y C    29.1900  -14.9148
            4   C8x C    30.9497  -13.0968
            5   C8y C    32.7735  -14.3186
            6   N5x N    31.6746  -16.6569
            7   O2x O    28.0500  -14.0555
            8   C1y C    28.7575  -16.1658
            9   N5x N    32.3993  -13.1025
            10  C8y C    34.0246  -14.8797
            11  C8y C    33.0015  -17.2357
            12  C1y C    26.9452  -14.8563
            13  C1y C    27.3778  -16.1658
            14  O1a O    29.4941  -17.4340
            15  N4x N    34.1882  -16.3646
            16  O5x O    35.1295  -14.0495
            17  N1a N    33.1536  -18.6211
            18  C1b C    25.6240  -14.4179
            19  O1a O    26.7877  -17.4112
            20  O2b O    24.5835  -15.3474
            21  P1b P    23.1864  -15.3474
            22  O2c O    21.7833  -15.3474
            23  O1c O    23.1747  -16.7445
            24  O1c O    23.1747  -13.9502
            25  P1b P    20.3860  -15.3415
            26  O2c O    18.9889  -15.3415
            27  O1c O    20.3803  -16.7388
            28  O1c O    20.3803  -13.9385
            29  P1b P    17.5918  -15.3298
            30  O1c O    17.5801  -16.7329
            31  O1c O    16.1888  -15.3241
            32  O1c O    17.5801  -13.9327
BOND        34
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32    5   9 1
            33   11  15 1
            34   12  13 1
///
ENTRY       C00045                      Compound
NAME        Amino acid;
            Amino acids
FORMULA     C2H4NO2R
REACTION    R03867 R04159 R04913 R08679 R08683 R08684 R08792
ENZYME      1.14.13.-       2.3.2.2         2.6.1.14        2.6.1.27
            2.6.1.-
DBLINKS     PubChem: 3347
            ChEBI: 33704
ATOM        6
            1   O6a O    26.3200  -10.3600
            2   C6a C    25.1076  -11.0600
            3   C1c C    23.8951  -10.3600
            4   N1a N    22.6827  -11.0600
            5   O6a O    25.1076  -12.4598
            6   R   R    23.8951   -8.9602
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       C00046                      Compound
NAME        RNA;
            RNAn;
            RNAn+1;
            RNA(linear);
            (Ribonucleotide)n;
            (Ribonucleotide)m;
            (Ribonucleotide)n+m;
            Ribonucleic acid
FORMULA     C10H18O13P2R2(C5H8O6PR)n
REACTION    R00435 R00436 R00437 R00438 R00439 R00440 R00441 R00442
            R00443 R00444 R07282 R07640
PATHWAY     ko00230  Purine metabolism
            ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.7.6         2.7.7.8         2.7.7.19        2.7.7.48
            2.7.7.52        6.5.1.3
DBLINKS     PubChem: 3348
ATOM        40
            1   C1y C     0.4034   -0.1069
            2   C1y C     0.6483   -0.8414
            3   O2x O     1.0276    0.3517
            4   C1b C     0.0345    0.6793
            5   C1y C     1.4414   -0.8414
            6   O2b O     0.1000   -2.1310
            7   C1y C     1.6586   -0.1172
            8   O2b O    -0.7448    0.6793
            9   O1a O     1.8931   -1.4621
            10  P1b P     0.1000   -2.9069
            11  R   R     2.4000    0.1172
            12  P1b P    -1.5172    0.6793
            13  O2b O     0.8379   -2.9172
            14  O1c O     0.1000   -3.6793
            15  O1c O    -0.6724   -2.9069
            16  O2b O    -1.5172    1.4552
            17  O1c O    -1.5172   -0.0931
            18  O1c O    -2.2931    0.6793
            19  C1b C     1.7103   -2.9172
            20  C1y C    -1.5172    2.7448
            21  C1y C     2.2379   -3.6897
            22  C1y C    -1.7552    3.4828
            23  C1y C    -0.7276    2.7448
            24  O2x O     2.8552   -3.2414
            25  C1y C     2.4793   -4.4241
            26  O2x O    -1.1379    3.9276
            27  C1b C    -2.1207    4.2172
            28  C1y C    -0.5034    3.4690
            29  O1a O    -0.2655    2.1207
            30  C1y C     3.4931   -3.7000
            31  C1y C     3.2690   -4.4241
            32  O1a O     2.1345   -5.1207
            33  O2b O    -2.9000    4.2172
            34  R   R     0.2345    3.7034
            35  R   R     4.2379   -3.4655
            36  O1a O     3.7241   -5.0483
            37  P1b P    -3.6793    4.2241
            38  O1c O    -3.6828    5.0069
            39  O1c O    -3.6828    3.4345
            40  O1c O    -4.4655    4.2241
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   16  20 1
            20   21  19 1 #Up
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Down
            32   27  33 1
            33   28  34 1 #Up
            34   30  35 1 #Up
            35   31  36 1 #Down
            36   33  37 1
            37   37  38 1
            38   37  39 1
            39   37  40 2
            40    5   7 1
            41   26  28 1
            42   30  31 1
BRACKET     1    -2.0000    2.2621   -1.0517    2.2621
            1     0.8379   -1.3241   -0.1034   -1.3241
            1  n
  ORIGINAL  1    1   2   3   4   5   7   8   9  11  12  16  17  18
  REPEAT    1
///
ENTRY       C00047                      Compound
NAME        L-Lysine;
            Lysine acid;
            2,6-Diaminohexanoic acid
FORMULA     C6H14N2O2
MASS        146.1055
REMARK      Same as: D02304
REACTION    R00445 R00446 R00447 R00448 R00449 R00451 R00452 R00453
            R00454 R00457 R00458 R00459 R00460 R00461 R00462 R00463
            R00545 R00612 R00715 R00716 R00910 R00911 R01077 R01396
            R01620 R02786 R03095 R03658 R06845 R07598 R07646
PATHWAY     ko00300  Lysine biosynthesis
            ko00310  Lysine degradation
            ko00780  Biotin metabolism
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
ENZYME      1.4.1.15        1.4.1.18        1.4.3.14        1.4.3.20
            1.5.1.7         1.5.1.8         1.5.1.16        1.5.3.4
            1.13.12.2       1.14.13.59      2.1.3.8         2.3.1.32
            2.3.1.-         2.6.1.36        2.6.1.71        3.4.13.4
            3.5.1.12        3.5.1.17        3.5.1.-         3.5.2.11
            4.1.1.18        4.1.1.20        5.1.1.5         5.1.1.9
            5.4.3.2         6.1.1.6         6.1.1.25        6.3.2.7
            6.3.2.11        6.3.2.20
DBLINKS     CAS: 56-87-1
            PubChem: 3349
            ChEBI: 18019
            KNApSAcK: C00001378
            PDB-CCD: LYS
            3DMET: B00013
            NIKKAJI: J9.176F
ATOM        10
            1   C1c C    29.3300  -16.8700
            2   C1b C    28.1400  -16.1700
            3   C6a C    30.5200  -16.1000
            4   N1a N    29.3300  -18.2700
            5   C1b C    26.9500  -16.8700
            6   O6a O    31.7100  -16.8000
            7   O6a O    30.5200  -14.7000
            8   C1b C    25.6900  -16.2400
            9   C1b C    24.5000  -16.9400
            10  N1a N    23.2400  -16.2400
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
///
ENTRY       C00048                      Compound
NAME        Glyoxylate;
            Glyoxalate;
            Glyoxylic acid
FORMULA     C2H2O3
MASS        74.0004
REACTION    R00013 R00364 R00365 R00366 R00369 R00372 R00373 R00465
            R00466 R00468 R00469 R00470 R00471 R00472 R00473 R00474
            R00475 R00476 R00477 R00478 R00479 R00588 R00652 R00717
            R00776 R00932 R00934 R01180 R01957 R03040 R03121 R03874
            R05418 R05419 R05493 R05862 R05863 R07982 R08702 R09144
            R09151
PATHWAY     ko00230  Purine metabolism
            ko00232  Caffeine metabolism
            ko00260  Glycine, serine and threonine metabolism
            ko00330  Arginine and proline metabolism
            ko00627  1,4-Dichlorobenzene degradation
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00660  C5-Branched dibasic acid metabolism
            ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.26        1.1.1.29        1.1.1.79        1.1.3.15
            1.1.99.14       1.2.1.17        1.2.3.5         1.4.1.1
            1.4.1.10        1.4.2.1         1.4.3.3         1.4.3.19
            1.5.3.-         1.14.11.-       1.14.12.11      1.14.13.-
            1.14.-.-        2.2.1.5         2.3.3.7         2.3.3.9
            2.3.3.11        2.3.3.12        2.6.1.4         2.6.1.35
            2.6.1.44        2.6.1.45        2.6.1.60        2.6.1.63
            2.6.1.73        3.5.3.19        4.1.1.3         4.1.1.47
            4.1.2.14        4.1.3.1         4.1.3.13        4.1.3.14
            4.1.3.16        4.1.3.24        4.3.2.3         4.3.2.5
DBLINKS     CAS: 298-12-4
            PubChem: 3350
            ChEBI: 16891
            KNApSAcK: C00001186
            PDB-CCD: GLV
            3DMET: B00014
            NIKKAJI: J38.150K
ATOM        5
            1   C6a C    29.0207  -16.3823
            2   C4a C    27.7987  -17.0611
            3   O6a O    30.2194  -17.1095
            4   O6a O    29.0442  -14.9760
            5   O4a O    27.7756  -18.4545
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
///
ENTRY       C00049                      Compound
NAME        L-Aspartate;
            L-Aspartic acid;
            2-Aminosuccinic acid
FORMULA     C4H7NO4
MASS        133.0375
REMARK      Same as: D00013
REACTION    R00355 R00357 R00373 R00397 R00400 R00480 R00481 R00482
            R00483 R00484 R00485 R00486 R00487 R00488 R00489 R00490
            R00491 R00493 R00526 R00546 R00578 R00695 R00777 R01135
            R01397 R01713 R01731 R01954 R03421 R03647 R04591 R05577
            R07164 R07165 R07407 R07410 R08478
PATHWAY     ko00250  Alanine, aspartate and glutamate metabolism
            ko00260  Glycine, serine and threonine metabolism
            ko00270  Cysteine and methionine metabolism
            ko00300  Lysine biosynthesis
            ko00330  Arginine and proline metabolism
            ko00340  Histidine metabolism
            ko00410  beta-Alanine metabolism
            ko00460  Cyanoamino acid metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko00760  Nicotinate and nicotinamide metabolism
            ko00770  Pantothenate and CoA biosynthesis
            ko00910  Nitrogen metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
            ko02020  Two-component system
            ko02030  Bacterial chemotaxis
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      1.4.1.21        1.4.3.2         1.4.3.16        2.1.3.2
            2.3.1.17        2.6.1.1         2.6.1.12        2.6.1.31
            2.6.1.35        2.6.1.57        2.6.1.70        2.6.1.78
            2.6.1.-         2.7.2.4         3.5.1.1         3.5.1.7
            3.5.1.8         3.5.1.15        3.5.1.26        3.5.1.38
            3.5.3.14        3.5.5.4         4.1.1.11        4.1.1.12
            4.1.1.15        4.3.1.1         5.1.1.13        6.1.1.12
            6.1.1.23        6.3.1.1         6.3.1.4         6.3.2.6
            6.3.4.4         6.3.4.5         6.3.5.4
DBLINKS     CAS: 56-84-8
            PubChem: 3351
            ChEBI: 17053
            KNApSAcK: C00001342
            PDB-CCD: ASP
            3DMET: B00015
            NIKKAJI: J9.169C
ATOM        9
            1   O6a O    29.0500  -17.5000
            2   C6a C    30.2400  -16.8000
            3   C1c C    31.5000  -17.5000
            4   C1b C    32.6900  -16.8000
            5   C6a C    33.8800  -17.5000
            6   O6a O    35.1400  -16.8000
            7   O6a O    30.2400  -15.4000
            8   N1a N    31.5000  -18.9000
            9   O6a O    33.8800  -18.9000
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     5   9 2
///
ENTRY       C00050                      Compound
NAME        Metal
ENZYME      1.2.1.36 (C)    1.5.99.4 (C)    1.7.1.5 (C)     3.4.17.21 (E)
            3.4.24.6 (C)    3.4.24.12 (C)   3.4.24.14 (C)   3.4.24.16 (C)
            3.4.24.19 (C)   3.4.24.20 (C)   3.4.24.25 (C)   3.4.24.29 (C)
            3.4.24.33 (C)   3.4.24.35 (C)   3.4.24.37 (C)   3.4.24.39 (C)
            3.4.24.41 (C)   3.4.24.43 (C)   3.4.24.44 (C)   3.4.24.45 (C)
            3.4.24.46 (C)   3.4.24.47 (C)   3.4.24.49 (C)   3.4.24.50 (C)
            3.4.24.51 (C)   3.4.24.52 (C)   3.4.24.54 (C)   3.6.1.1 (C)
            4.2.1.24 (C)
DBLINKS     PubChem: 3352
            ChEBI: 33521
///
ENTRY       C00051                      Compound
NAME        Glutathione;
            5-L-Glutamyl-L-cysteinylglycine;
            N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine;
            gamma-L-Glutamyl-L-cysteinyl-glycine;
            GSH;
            Reduced glutathione
FORMULA     C10H17N3O6S
MASS        307.0838
REMARK      Same as: D00014
REACTION    R00094 R00115 R00120 R00274 R00494 R00497 R00499 R00527
            R00547 R00900 R01108 R01109 R01110 R01111 R01113 R01262
            R01292 R01736 R01875 R01917 R01918 R02530 R02824 R03059
            R03082 R03167 R03522 R03822 R03915 R03956 R03984 R04039
            R04090 R04860 R05267 R05269 R05402 R05403 R05714 R05717
            R05748 R06982 R07002 R07003 R07004 R07023 R07024 R07025
            R07026 R07034 R07035 R07069 R07070 R07083 R07084 R07091
            R07092 R07093 R07094 R07100 R07113 R07116 R07124 R08280
            R08350 R08351 R08352 R08353 R08354 R08355 R08511 R08512
            R08677 R08678
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00480  Glutathione metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
ENZYME      1.5.4.1         1.8.1.7         1.8.1.9         1.8.1.10
            1.8.3.3         1.8.4.1         1.8.4.2         1.8.4.3
            1.8.4.4         1.8.4.7         1.8.4.9         1.8.5.1
            1.8.99.-        1.11.1.9        1.11.1.12       1.13.11.18
            1.14.16.5 (C)   1.20.4.2        1.97.1.-        2.1.1.41 (C)
            2.3.2.2         2.3.2.15        2.5.1.18        2.8.1.3
            3.1.2.6         3.1.2.7         3.1.2.12        3.1.2.13
            3.5.1.78        3.5.1.-         4.4.1.5         4.4.1.20
            4.4.1.22        4.5.1.3 (C)     5.3.99.3 (C)    6.3.1.8
            6.3.1.9         6.3.2.3
DBLINKS     CAS: 70-18-8
            PubChem: 3353
            ChEBI: 16856
            KNApSAcK: C00001518
            PDB-CCD: GSH
            3DMET: B01138
            NIKKAJI: J10.686K
ATOM        20
            1   O6a O    24.0100  -16.3100
            2   C6a C    25.2000  -15.6100
            3   C1c C    26.4600  -16.3100
            4   C1b C    27.6500  -15.6100
            5   C1b C    28.8400  -16.3100
            6   C5a C    30.1000  -15.6100
            7   N1b N    31.2900  -16.3100
            8   C1c C    32.4800  -15.6100
            9   C5a C    33.7400  -16.3100
            10  N1b N    34.9300  -15.6100
            11  C1b C    36.1200  -16.3100
            12  C6a C    37.3800  -15.6100
            13  O6a O    38.5700  -16.3100
            14  O6a O    25.2000  -14.2100
            15  N1a N    26.4600  -17.7100
            16  O5a O    30.1000  -14.2100
            17  C1b C    32.4800  -14.2100
            18  S1a S    33.6700  -13.5100
            19  O5a O    33.7400  -17.7100
            20  O6a O    37.3800  -14.2100
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    2  14 2
            14    3  15 1 #Down
            15    6  16 2
            16    8  17 1 #Up
            17   17  18 1
            18    9  19 2
            19   12  20 2
///
ENTRY       C00052                      Compound
NAME        UDP-D-galactose;
            UDP-galactose;
            UDP-D-galactopyranose
FORMULA     C15H24N2O17P2
MASS        566.055
REMARK      Same as: G10609
REACTION    R00291 R00501 R00502 R00503 R00504 R00505 R00506 R00809
            R00853 R00854 R00955 R01192 R01205 R01500 R01535 R01928
            R01997 R02691 R02791 R03354 R03380 R03486 R03679 R03981
            R04016 R04322 R04334 R04431 R04469 R04495 R04531 R04548
            R04610 R04631 R04644 R05080 R05107 R05110 R05111 R06808
PATHWAY     ko00052  Galactose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.-         2.4.1.22        2.4.1.23        2.4.1.37
            2.4.1.38        2.4.1.44        2.4.1.45        2.4.1.46
            2.4.1.47        2.4.1.50        2.4.1.62        2.4.1.74
            2.4.1.86        2.4.1.87        2.4.1.90        2.4.1.96
            2.4.1.123       2.4.1.137       2.4.1.156       2.4.1.167
            2.4.1.179       2.4.1.205       2.4.1.228       2.4.1.234
            2.4.1.241       2.4.1.-         2.7.7.10        2.7.7.12
            2.7.8.6         2.7.8.18        5.1.3.2         5.4.99.9
DBLINKS     CAS: 2956-16-3
            PubChem: 3354
            ChEBI: 18307
            KNApSAcK: C00007390
            PDB-CCD: GDU
            3DMET: B04625
            NIKKAJI: J247.696G
ATOM        36
            1   C1y C    32.1384  -28.1953
            2   N4y N    33.2098  -25.9641
            3   O2x O    31.0165  -27.3761
            4   C1y C    31.7350  -29.4748
            5   C8y C    32.0313  -25.2581
            6   C8x C    34.4201  -25.2581
            7   C1y C    29.9198  -28.1639
            8   C1y C    30.3672  -29.4748
            9   O1a O    32.5479  -30.5841
            10  N4x N    32.0313  -23.8716
            11  O5x O    30.8399  -25.9326
            12  C8x C    34.4201  -23.8716
            13  C1b C    28.6151  -27.7479
            14  O1a O    29.5606  -30.5904
            15  C8y C    33.2161  -23.1847
            16  O2b O    28.3252  -26.4117
            17  O5x O    33.2161  -22.0209
            18  P1b P    26.9512  -26.4053
            19  O2c O    25.5771  -26.4053
            20  O1c O    26.9512  -24.9675
            21  O1c O    27.0149  -27.7793
            22  P1b P    24.2095  -26.4053
            23  O2b O    22.8291  -26.3991
            24  O1c O    24.2095  -24.9675
            25  O1c O    24.2095  -27.7793
            26  C1y C    21.6442  -27.0860
            27  O2x O    20.4465  -26.3991
            28  C1y C    21.6442  -28.4602
            29  C1y C    19.2554  -27.0860
            30  C1y C    20.4465  -29.1409
            31  O1a O    22.8291  -29.1409
            32  C1y C    19.2554  -28.4602
            33  C1b C    18.0830  -26.3991
            34  O1a O    20.4465  -30.5086
            35  O1a O    18.0830  -29.1409
            36  O1a O    17.0369  -27.2878
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Up
            35   33  36 1
            36    7   8 1
            37   12  15 1
            38   30  32 1
///
ENTRY       C00053                      Compound
NAME        3'-Phosphoadenylyl sulfate;
            3'-Phosphoadenosine 5'-phosphosulfate;
            3'-Phospho-5'-adenylyl sulfate;
            PAPS
FORMULA     C10H15N5O13P2S
MASS        506.9862
REACTION    R00507 R00508 R00509 R00535 R00536 R00537 R00629 R01027
            R01236 R01242 R01861 R02021 R02122 R02159 R02180 R02181
            R02350 R02586 R02632 R02633 R02809 R02839 R03138 R03214
            R03289 R03405 R03553 R03700 R03946 R03987 R04017 R04213
            R04476 R04643 R05105 R05798 R06122 R06279 R06809 R07287
            R07288 R07289 R07797 R07798 R08167 R08662 R08669 R08671
            R08688 R08699 R08977 R08978
PATHWAY     ko00230  Purine metabolism
            ko00534  Glycosaminoglycan biosynthesis - heparan sulfate
            ko00920  Sulfur metabolism
            ko01100  Metabolic pathways
ENZYME      1.8.4.8         2.7.1.25        2.8.2.1         2.8.2.2
            2.8.2.3         2.8.2.4         2.8.2.5         2.8.2.6
            2.8.2.7         2.8.2.8         2.8.2.9         2.8.2.10
            2.8.2.11        2.8.2.13        2.8.2.14        2.8.2.15
            2.8.2.16        2.8.2.17        2.8.2.18        2.8.2.19
            2.8.2.20        2.8.2.21        2.8.2.23        2.8.2.24
            2.8.2.25        2.8.2.26        2.8.2.27        2.8.2.28
            2.8.2.29        2.8.2.30        2.8.2.31        2.8.2.32
            2.8.2.33        2.8.2.34        2.8.2.-         3.1.3.7
            3.6.1.9         3.6.2.2
DBLINKS     CAS: 482-67-7
            PubChem: 3355
            ChEBI: 17980
            KNApSAcK: C00007446
            PDB-CCD: PPS
            3DMET: B01139
            NIKKAJI: J372.802A
ATOM        31
            1   N4y N    36.3116  -19.6466
            2   C1y C    35.4443  -21.9346
            3   C8y C    35.0106  -19.2191
            4   C8x C    37.1100  -18.5341
            5   C1y C    35.0294  -23.2168
            6   O2x O    34.3128  -21.1174
            7   C8y C    35.0168  -17.8553
            8   N5x N    33.8099  -19.9043
            9   N5x N    36.3179  -17.4466
            10  C1y C    33.6402  -23.2168
            11  O1a O    35.8402  -24.3168
            12  C1y C    33.2066  -21.9156
            13  C8y C    33.8289  -17.1513
            14  C8x C    32.6533  -19.1564
            15  O2b O    32.8546  -24.3294
            16  C1b C    31.9054  -21.5135
            17  N5x N    32.6284  -17.8363
            18  N1a N    33.8351  -15.7873
            19  P1b P    32.8546  -25.6934
            20  O2b O    30.5352  -21.5135
            21  O1c O    32.8546  -27.0636
            22  O1c O    34.2186  -25.6934
            23  O1c O    31.4844  -25.6934
            24  P1b P    29.1712  -21.5135
            25  O2b O    27.8010  -21.5135
            26  O1c O    29.1712  -22.8773
            27  O1c O    29.1712  -20.1431
            28  S4a S    26.4370  -21.5135
            29  O1d O    26.4370  -22.8773
            30  O1d O    25.0668  -21.5135
            31  O1d O    26.4370  -20.1431
BOND        33
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 2
            30   28  31 2
            31    7   9 1
            32   10  12 1
            33   14  17 1
///
ENTRY       C00054                      Compound
NAME        Adenosine 3',5'-bisphosphate;
            PAP;
            3'-Phosphoadenylate;
            Phosphoadenosine phosphate
FORMULA     C10H15N5O10P2
MASS        427.0294
REACTION    R00188 R00507 R00535 R00536 R00537 R00629 R01027 R01236
            R01242 R01625 R01861 R02021 R02122 R02159 R02180 R02181
            R02350 R02586 R02632 R02633 R02809 R02839 R03138 R03214
            R03289 R03405 R03553 R03700 R03946 R03987 R04017 R04213
            R04476 R04643 R04940 R05105 R05798 R06122 R06279 R06809
            R07287 R07288 R07289 R07797 R07798 R08167 R08662 R08669
            R08671 R08688 R08699 R08977 R08978
PATHWAY     ko00230  Purine metabolism
            ko00534  Glycosaminoglycan biosynthesis - heparan sulfate
            ko00770  Pantothenate and CoA biosynthesis
            ko00920  Sulfur metabolism
ENZYME      1.8.4.8         2.7.8.7         2.8.2.1         2.8.2.2
            2.8.2.3         2.8.2.4         2.8.2.5         2.8.2.6
            2.8.2.7         2.8.2.8         2.8.2.9         2.8.2.10
            2.8.2.11        2.8.2.13        2.8.2.14        2.8.2.15
            2.8.2.16        2.8.2.17        2.8.2.18        2.8.2.19
            2.8.2.20        2.8.2.21        2.8.2.23        2.8.2.24
            2.8.2.25        2.8.2.26        2.8.2.27        2.8.2.28
            2.8.2.29        2.8.2.30        2.8.2.31        2.8.2.32
            2.8.2.33        2.8.2.34        2.8.2.-         3.1.3.7
            3.6.1.9         3.6.2.2
DBLINKS     CAS: 1053-73-2
            PubChem: 3356
            ChEBI: 17985
            KNApSAcK: C00019352
            PDB-CCD: A3P
            3DMET: B01140
            NIKKAJI: J14.396K
ATOM        27
            1   N4y N    34.3645  -20.1970
            2   C1y C    34.2534  -22.6952
            3   C8y C    33.0813  -19.7898
            4   C8x C    35.1541  -19.1174
            5   C1y C    33.8525  -23.9537
            6   O2x O    33.1493  -21.8934
            7   C8y C    33.0813  -18.4328
            8   N5x N    31.9031  -20.4746
            9   N5x N    34.3706  -18.0133
            10  C1y C    32.4891  -23.9537
            11  O1a O    34.6419  -25.0332
            12  C1y C    32.0636  -22.6768
            13  C8y C    31.9031  -17.7603
            14  C8x C    30.7373  -19.7898
            15  O2b O    31.7181  -25.0455
            16  C1b C    30.7249  -21.5357
            17  N5x N    30.7373  -18.4328
            18  N1a N    31.8970  -16.4217
            19  P1b P    30.3732  -25.0455
            20  O2b O    29.7627  -22.4795
            21  O1c O    29.0408  -25.0455
            22  O1c O    30.3671  -26.3842
            23  O1c O    30.3732  -23.7008
            24  P1b P    28.4240  -22.4795
            25  O1c O    27.0854  -22.4856
            26  O1c O    28.4177  -23.8242
            27  O1c O    28.4177  -21.1408
BOND        29
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27    7   9 1
            28   10  12 1
            29   14  17 1
///
ENTRY       C00055                      Compound
NAME        CMP;
            Cytidine-5'-monophosphate;
            Cytidylic acid
FORMULA     C9H14N3O8P
MASS        323.0519
REMARK      Same as: G10621
REACTION    R00510 R00511 R00512 R00513 R00514 R00515 R00516 R00517
            R00855 R00962 R01321 R01503 R01548 R01797 R01800 R01801
            R01802 R01891 R01929 R02030 R02057 R02091 R02096 R02371
            R02372 R02563 R02598 R03110 R03468 R03488 R03489 R04042
            R04083 R04231 R04321 R04532 R04564 R04583 R04590 R04596
            R04630 R04632 R04635 R04647 R04648 R04649 R04656 R04658
            R04660 R04661 R04920 R04921 R04922 R05074 R05113 R05114
            R05116 R05580 R05637 R05794 R06285 R06364 R07384 R07389
            R08887
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.99.1        2.4.99.4        2.4.99.5        2.4.99.6
            2.4.99.7        2.4.99.8        2.4.99.9        2.4.99.10
            2.4.99.11       2.4.99.-        2.7.1.48        2.7.4.14
            2.7.8.1         2.7.8.2         2.7.8.3         2.7.8.4
            2.7.8.5         2.7.8.8         2.7.8.10        2.7.8.11
            2.7.8.12        2.7.8.14        2.7.8.22        2.7.8.24
            2.7.8.-         2.-.-.-         3.1.3.5         3.1.4.40
            3.2.2.10        3.6.1.5         3.6.1.8         3.6.1.16
            3.6.1.26        4.6.1.12        6.3.2.5
DBLINKS     CAS: 63-37-6
            PubChem: 3357
            ChEBI: 17361
            PDB-CCD: C C5P
            3DMET: B01141
            NIKKAJI: J60.869F
ATOM        21
            1   C1y C    24.8500  -20.5800
            2   C1y C    25.2700  -21.9100
            3   C1y C    26.6700  -21.9100
            4   C1y C    27.0900  -20.5800
            5   O2x O    25.9700  -19.7400
            6   C1b C    23.5200  -20.0900
            7   N4y N    28.4200  -20.2300
            8   C8y C    29.6100  -20.9300
            9   C8x C    28.4200  -18.8300
            10  N5x N    30.8700  -20.2300
            11  O5x O    29.6100  -22.3300
            12  C8x C    29.6100  -18.1300
            13  C8y C    30.8700  -18.8300
            14  N1a N    32.0600  -18.1300
            15  O1a O    27.4976  -23.0392
            16  O1a O    24.4424  -23.0392
            17  O2b O    22.4440  -20.9857
            18  P1b P    21.0440  -20.9857
            19  O1c O    19.6440  -20.9857
            20  O1c O    21.0440  -19.5857
            21  O1c O    21.0440  -22.3857
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 2
            12   10  13 2
            13   13  14 1
            14   12  13 1
            15    4   7 1 #Up
            16    3  15 1 #Down
            17    2  16 1 #Down
            18    6  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22   18  21 1
///
ENTRY       C00058                      Compound
NAME        Formate;
            Methanoic acid;
            Formic acid
FORMULA     CH2O2
MASS        46.0055
REMARK
REACTION    R00134 R00212 R00424 R00425 R00518 R00519 R00521 R00522
            R00524 R00525 R00526 R00527 R00604 R00614 R00653 R00753
            R00943 R00944 R00988 R01305 R01959 R02238 R02351 R02509
            R02604 R03087 R03146 R03204 R03215 R03907 R04268 R04283
            R04488 R04911 R05046 R05296 R05635 R05640 R05731 R05865
            R06940 R06974 R06975 R06987 R07281 R07290 R07303 R07363
            R07364 R07662 R07983 R08060 R08451 R09094 R09126 R09145
            R09152 R09185
PATHWAY     ko00620  Pyruvate metabolism
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00680  Methane metabolism
            ko00910  Nitrogen metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.99.8        1.2.1.2         1.2.1.43        1.2.1.46
            1.2.2.1         1.2.2.3         1.2.99.4        1.13.11.9
            1.13.11.41      1.13.11.53      1.13.11.54      1.14.12.11
            1.14.13.70      1.14.14.1       1.14.99.21      2.1.2.-
            2.3.1.54        2.7.2.6         2.8.3.16        3.1.2.10
            3.1.2.12        3.5.1.8         3.5.1.9         3.5.1.10
            3.5.1.15        3.5.1.27        3.5.1.31        3.5.1.49
            3.5.1.56        3.5.1.68        3.5.1.88        3.5.1.91
            3.5.1.106       3.5.1.-         3.5.4.16        3.5.4.25
            3.7.1.9         3.7.1.-         4.1.1.2         4.1.2.36
            4.1.3.-         4.1.99.12       6.3.4.3         6.3.4.17
            6.3.4.-
DBLINKS     CAS: 64-18-6
            PubChem: 3358
            LIPIDMAPS: LMFA01010040
            LipidBank: DFA0001
            KNApSAcK: C00001182
            3DMET: B01142
            NIKKAJI: J1.402H
ATOM        3
            1   C6a C    26.2516  -16.0306
            2   O6a O    24.9867  -16.8796
            3   O6a O    26.2516  -14.7540
BOND        2
            1     1   2 1
            2     1   3 2
///
ENTRY       C00059                      Compound
NAME        Sulfate;
            Sulfuric acid
FORMULA     H2SO4
MASS        97.9674
REMARK      Same as: D05963
REACTION    R00507 R00528 R00529 R00530 R00531 R00532 R00533 R00534
            R01028 R01145 R01243 R01448 R01618 R01619 R01930 R01963
            R02409 R02564 R03216 R03404 R03517 R03518 R03980 R04094
            R04856 R04860 R06280 R07663 R07686 R07806 R07808 R07812
            R07814 R07817 R07819 R07821 R07823 R08512 R08941 R08942
PATHWAY     ko00230  Purine metabolism
            ko00270  Cysteine and methionine metabolism
            ko00920  Sulfur metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
ENZYME      1.8.2.1         1.8.3.1         1.8.4.3         1.14.13.-
            2.5.1.18        2.7.7.4         2.7.7.5         2.7.7.51
            2.7.7.53        3.1.6.1         3.1.6.2         3.1.6.3
            3.1.6.4         3.1.6.6         3.1.6.8         3.1.6.9
            3.1.6.10        3.1.6.11        3.1.6.12        3.1.6.13
            3.1.6.14        3.1.6.16        3.1.6.17        3.1.6.18
            3.2.1.147       3.6.1.9         3.6.2.1         3.6.2.2
            3.10.1.1        3.10.1.2        3.12.1.1        4.3.1.10
DBLINKS     CAS: 7664-93-9
            PubChem: 3359
            ChEBI: 16189
            KNApSAcK: C00007530
            PDB-CCD: SO4 SOH
            3DMET: B00016
            NIKKAJI: J3.749D
ATOM        5
            1   S4a S    26.2220  -16.7000
            2   O1d O    26.2220  -15.3000
            3   O1d O    26.2220  -18.1000
            4   O1d O    24.8219  -16.7000
            5   O1d O    27.6219  -16.7000
BOND        4
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
///
ENTRY       C00060                      Compound
NAME        Carboxylate;
            R-COOH;
            Monocarboxylate;
            Carboxylic acid
FORMULA     CO2R
REACTION    R00383 R00538 R00539 R00540 R00542 R00543 R00544 R00545
            R00546 R00547 R00630 R00634 R00635 R01029 R01263 R01313
            R01314 R01369 R01493 R01581 R01862 R02170 R02182 R02744
            R03360 R03467 R03536 R03841 R03909 R05209 R06134 R07291
            R07293 R07379 R07387 R08404 R08405 R08406 R08407
PATHWAY     ko00460  Cyanoamino acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.3         1.2.1.4         1.2.1.5         1.2.3.1
            1.2.99.3        1.2.99.6        1.2.99.7        1.14.14.3
            2.7.1.61        3.1.1.1         3.1.1.3         3.1.1.4
            3.1.1.5         3.1.1.8         3.1.1.26        3.1.1.32
            3.1.1.34        3.1.1.52        3.1.1.79        3.1.2.7
            3.1.2.18        3.1.2.19        3.1.2.20        3.5.1.1
            3.5.1.2         3.5.1.3         3.5.1.4         3.5.1.5
            3.5.1.6         3.5.1.11        3.5.1.12        3.5.1.13
            3.5.1.14        3.5.1.15        3.5.1.17        3.5.1.19
            3.5.1.20        3.5.1.23        3.5.1.29        3.5.1.30
            3.5.1.35        3.5.1.38        3.5.1.42        3.5.1.43
            3.5.1.44        3.5.1.82        3.5.1.83        3.5.5.1
            3.5.5.2         3.5.5.5         3.5.5.7         3.6.1.7
            3.6.1.20        3.7.1.5
DBLINKS     PubChem: 3360
            ChEBI: 35757
ATOM        4
            1   C6a C    24.5000  -22.8200
            2   O6a O    25.7055  -22.1177
            3   R   R    23.2886  -22.1177
            4   O7a O    24.5000  -24.2246 #-
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1
///
ENTRY       C00061                      Compound
NAME        FMN;
            Riboflavin-5-phosphate;
            Flavin mononucleotide
FORMULA     C17H21N4O9P
MASS        456.1046
REACTION    R00025 R00160 R00161 R00548 R00549 R00550 R03536 R05218
            R05705 R05706 R06633 R07210 R07664 R08574 R08908
PATHWAY     ko00190  Oxidative phosphorylation
            ko00524  Butirosin and neomycin biosynthesis
            ko00740  Riboflavin metabolism
            ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.2.3 (C)     1.1.3.15 (C)    1.1.99.31       1.3.1.14 (C)
            1.3.3.1 (C)     1.3.3.7 (C)     1.4.1.13 (C)    1.4.1.14 (C)
            1.4.3.5 (C)     1.5.1.29        1.5.8.1 (C)     1.5.99.1 (C)
            1.5.99.4 (C)    1.6.2.4 (C)     1.6.99.1 (C)    1.7.1.1 (C)
            1.7.1.2 (C)     1.7.3.5 (C)     1.8.1.2 (C)     1.12.1.2 (C)
            1.13.11.32 (C)  1.13.12.4 (C)   1.13.12.16      1.14.12.7 (C)
            1.14.12.8 (C)   1.14.14.3       1.14.14.5       1.14.14.-
            1.14.21.6 (C)   1.14.99.24 (C)  1.16.8.1        2.7.1.26
            2.7.1.42        2.7.1.161       2.7.7.2         3.1.3.2
            3.6.1.9         3.6.1.18
DBLINKS     CAS: 146-17-8
            PubChem: 3361
            ChEBI: 17621
            KNApSAcK: C00019686
            PDB-CCD: FMN
            3DMET: B04626
            NIKKAJI: J30.175B
ATOM        31
            1   N4y N    37.5200  -31.0100
            2   C8y C    36.3300  -31.7100
            3   C8y C    38.7800  -31.7100
            4   C8y C    36.3300  -33.1100
            5   C8x C    35.1400  -31.0800
            6   C8y C    38.7800  -33.1100
            7   N5x N    39.9700  -31.0100
            8   N5x N    37.5900  -33.8100
            9   C8x C    35.1400  -33.8100
            10  C8y C    33.9500  -31.7100
            11  C8y C    39.9700  -33.8100
            12  C8y C    41.2300  -31.7100
            13  C8y C    33.9500  -33.1100
            14  C1a C    32.7600  -31.0800
            15  N4x N    41.2300  -33.1100
            16  O5x O    39.9700  -35.2100
            17  O5x O    42.3500  -31.0100
            18  C1a C    32.7600  -33.8100
            19  C1b C    36.8200  -24.9200
            20  C1c C    37.5200  -26.1100
            21  C1c C    36.8200  -27.3700
            22  C1c C    37.5200  -28.5600
            23  C1b C    36.8200  -29.7500
            24  O1a O    38.9200  -28.5600
            25  O1a O    38.9200  -26.1100
            26  O1a O    35.4200  -27.3700
            27  O2b O    37.5200  -23.7300
            28  P1b P    38.9200  -23.7300
            29  O1c O    40.3200  -23.7300
            30  O1c O    38.9200  -25.1300
            31  O1c O    38.9200  -22.4000
BOND        33
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 2
            17   13  18 1
            18    6   8 2
            19   10  13 1
            20   12  15 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23   1 1
            26   22  24 1 #Up
            27   20  25 1 #Up
            28   21  26 1 #Down
            29   19  27 1
            30   27  28 1
            31   28  29 1
            32   28  30 1
            33   28  31 2
///
ENTRY       C00062                      Compound
NAME        L-Arginine;
            (S)-2-Amino-5-guanidinovaleric acid
FORMULA     C6H14N4O2
MASS        174.1117
REMARK      Same as: D02982
REACTION    R00551 R00552 R00554 R00557 R00558 R00559 R00562 R00563
            R00565 R00566 R00567 R00735 R00832 R00912 R01086 R01686
            R01886 R01989 R03477 R03646 R05465 R05547 R08197
PATHWAY     ko00330  Arginine and proline metabolism
            ko00331  Clavulanic acid biosynthesis
            ko00472  D-Arginine and D-ornithine metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
            ko05014  Amyotrophic lateral sclerosis (ALS)
            ko05142  Chagas disease
            ko05146  Amoebiasis
ENZYME      1.5.1.11        1.5.1.19        1.13.12.1       1.14.13.39
            2.1.4.1         2.1.4.2         2.3.1.109       2.5.1.66
            2.6.1.84        2.7.3.3         3.2.2.19        3.5.3.1
            3.5.3.6         4.1.1.19        4.3.2.1         5.1.1.9
            6.1.1.19        6.3.2.11        6.3.2.24
DBLINKS     CAS: 74-79-3
            PubChem: 3362
            ChEBI: 16467
            KNApSAcK: C00001340
            PDB-CCD: ARG GND
            3DMET: B01143
            NIKKAJI: J9.182K
ATOM        12
            1   C1b C    24.1085  -18.0306
            2   C1b C    25.3110  -18.7488
            3   C1c C    22.8766  -18.7137
            4   C1b C    26.5369  -18.0657
            5   C6a C    21.7324  -17.9664
            6   N1a N    22.9232  -20.1148
            7   N1b N    27.7453  -18.7779
            8   O6a O    20.5065  -18.6494
            9   O6a O    21.6856  -16.5596
            10  C2c C    28.9714  -18.1007
            11  N1a N    30.1739  -18.8129
            12  N2a N    28.9888  -16.6938
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C00063                      Compound
NAME        CTP;
            Cytidine 5'-triphosphate;
            Cytidine triphosphate
FORMULA     C9H16N3O14P3
MASS        482.9845
REMARK
REACTION    R00442 R00515 R00568 R00569 R00570 R00571 R00572 R00573
            R00574 R00767 R00856 R00956 R01018 R01117 R01799 R01890
            R02022 R02038 R02590 R02599 R02921 R03237 R03351 R03375
            R04215 R04231 R04247 R05633 R07283 R08574 R08867 R08966
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      1.17.4.2        2.1.3.2 (I)     2.7.1.11        2.7.1.40
            2.7.1.108       2.7.1.161       2.7.4.6         2.7.7.6
            2.7.7.14        2.7.7.15        2.7.7.21        2.7.7.33
            2.7.7.38        2.7.7.39        2.7.7.40        2.7.7.41
            2.7.7.43        2.7.7.48        2.7.7.57        2.7.7.60
            2.7.7.67        3.5.4.13        3.6.1.5         3.6.1.8
            4.6.1.6         6.3.2.5         6.3.4.2
DBLINKS     CAS: 65-47-4
            PubChem: 3363
            ChEBI: 17677
            KNApSAcK: C00019639
            PDB-CCD: CTP
            3DMET: B01144
            NIKKAJI: J213.552C
ATOM        29
            1   C1y C    29.4209  -15.6738
            2   O2x O    28.3291  -14.8682
            3   C1y C    29.0121  -17.0461
            4   C1y C    27.1905  -15.7089
            5   C1y C    27.6108  -17.0461
            6   C1b C    25.8533  -15.2769
            7   O1a O    26.7758  -18.1672
            8   O2b O    24.8198  -16.2111
            9   P1b P    23.4242  -16.2111
            10  O2c O    22.0287  -16.2111
            11  O1c O    23.4185  -17.6125
            12  O1c O    23.4185  -14.8155
            13  P1b P    20.6274  -16.2052
            14  O2c O    19.2319  -16.2052
            15  O1c O    20.6216  -17.6008
            16  O1c O    20.6216  -14.8097
            17  P1b P    17.8363  -16.1994
            18  O1c O    17.8305  -17.5949
            19  O1c O    16.4408  -16.1935
            20  O1c O    17.8305  -14.8038
            21  N4y N    30.7619  -15.2316
            22  C8y C    31.9081  -15.9375
            23  C8x C    30.7056  -13.8345
            24  N5x N    33.1312  -15.2418
            25  O5x O    31.9071  -17.3379
            26  C8x C    31.9148  -13.1295
            27  C8y C    33.1367  -13.8344
            28  N1a N    34.3551  -13.1455
            29  O1a O    29.8534  -18.1742
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1 #Up
            6     5   7 1 #Down
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20    4   5 1
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 2
            26   24  27 2
            27   27  28 1
            28   26  27 1
            29    1  21 1 #Up
            30    3  29 1 #Down
///
ENTRY       C00064                      Compound
NAME        L-Glutamine;
            L-2-Aminoglutaramic acid
FORMULA     C5H10N2O3
MASS        146.0691
REMARK      Same as: D00015
REACTION    R00021 R00093 R00114 R00253 R00256 R00257 R00573 R00575
            R00576 R00577 R00578 R00579 R00768 R00986 R01072 R01149
            R01231 R01375 R01716 R02576 R02781 R02895 R03652 R03905
            R04011 R04212 R04463 R04558 R05224 R05225 R05815 R07456
            R08244 R08855 R08890 R08891 R08897 R08903 R08956
PATHWAY     ko00230  Purine metabolism
            ko00240  Pyrimidine metabolism
            ko00250  Alanine, aspartate and glutamate metabolism
            ko00330  Arginine and proline metabolism
            ko00471  D-Glutamine and D-glutamate metabolism
            ko00910  Nitrogen metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko02010  ABC transporters
            ko02020  Two-component system
            ko04964  Proximal tubule bicarbonate reclamation
ENZYME      1.4.1.13        1.4.1.14        1.4.7.1         2.3.1.14
            2.3.1.68        2.3.2.1         2.3.2.14        2.4.2.14
            2.4.2.-         2.6.1.15        2.6.1.16        2.6.1.50
            2.6.1.64        2.6.1.85        2.6.1.86        2.6.1.-
            3.5.1.2         3.5.1.38        4.1.3.27        4.1.3.-
            5.1.1.9         5.1.1.10        6.1.1.18        6.3.1.2
            6.3.1.-         6.3.4.2         6.3.5.1         6.3.5.2
            6.3.5.3         6.3.5.4         6.3.5.5         6.3.5.6
            6.3.5.7         6.3.5.9         6.3.5.10        6.3.5.-
DBLINKS     CAS: 56-85-9
            PubChem: 3364
            ChEBI: 18050
            KNApSAcK: C00001359
            PDB-CCD: GLN
            3DMET: B00017
            NIKKAJI: J9.170G
ATOM        10
            1   C1c C    23.8378  -17.4606
            2   C1b C    25.0254  -16.7178
            3   C6a C    22.6035  -16.7995
            4   N1a N    23.8787  -18.8587
            5   C1b C    26.2597  -17.3787
            6   O6a O    21.4451  -17.5952
            7   O6a O    22.6209  -15.4015
            8   C5a C    27.4472  -16.6416
            9   N1a N    28.6814  -17.3027
            10  O5a O    27.4704  -15.2435
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C00065                      Compound
NAME        L-Serine;
            L-2-Amino-3-hydroxypropionic acid;
            L-3-Hydroxy-alanine;
            Serine
FORMULA     C3H7NO3
MASS        105.0426
REMARK      Same as: D00016
COMMENT     The name "serine" also means DL-serine (see [CPD:C00716])
REACTION    R00220 R00581 R00582 R00584 R00585 R00586 R00588 R00589
            R00590 R00674 R00891 R00945 R01281 R01289 R01290 R01800
            R02378 R02563 R02722 R02817 R03662 R03923 R04350 R04942
            R05103 R06126 R07376 R07377 R07644 R08218 R09099
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00270  Cysteine and methionine metabolism
            ko00460  Cyanoamino acid metabolism
            ko00600  Sphingolipid metabolism
            ko00680  Methane metabolism
            ko00920  Sulfur metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
ENZYME      1.1.1.276       1.4.1.7         2.1.2.1         2.3.1.30
            2.3.1.50        2.6.1.45        2.6.1.51        2.7.1.80
            2.7.8.4         2.7.8.8         2.8.1.4         3.1.3.3
            3.1.4.13        3.5.1.61        4.2.1.20        4.2.1.22
            4.2.1.50        4.3.1.17        4.3.1.19        5.1.1.10
            5.1.1.18        6.1.1.11        6.3.2.14
DBLINKS     CAS: 56-45-1
            PubChem: 3365
            ChEBI: 17115
            KNApSAcK: C00001393
            PDB-CCD: SER
            3DMET: B01145
            NIKKAJI: J1.195I
ATOM        7
            1   C1c C    23.5961  -17.5357
            2   C6a C    22.4445  -16.7873
            3   C1b C    24.8238  -16.8518
            4   N1a N    23.6370  -18.9388
            5   O6a O    21.2226  -17.4714
            6   O6a O    22.4677  -15.3785
            7   O1a O    26.0339  -17.5708
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C00066                      Compound
NAME        tRNA;
            tRNA(n);
            tRNA(n+1);
            transfer RNA
FORMULA     C10H17O10PR2(C5H8O6PR)n
REACTION    R01122 R03039 R03771 R03813 R04238 R04613 R04684 R04685
            R07283 R07284 R07285
PATHWAY     ko00908  Zeatin biosynthesis
ENZYME      2.3.2.3         2.3.2.6         2.3.2.10        2.3.2.11
            2.3.2.12        2.5.1.75        2.7.7.21        2.7.7.25
            2.7.7.56        3.1.1.29
DBLINKS     PubChem: 3366
            ChEBI: 17843
ATOM        36
            1   C1y C    37.0806  -21.2860
            2   C1y C    36.6827  -20.0528
            3   C1y C    38.4090  -21.2860
            4   O2b O    36.1671  -22.9730
            5   O2x O    37.7252  -19.2907
            6   C1b C    36.0495  -18.7358
            7   C1y C    38.7790  -20.0697
            8   O1a O    39.1768  -22.3284
            9   P1b P    36.1671  -24.2788
            10  O2b O    34.7492  -18.7358
            11  R   R    40.0344  -19.6774
            12  O2b O    38.7508  -24.2900
            13  O1c O    36.1671  -25.5681
            14  O1c O    34.8668  -24.2788
            15  P1b P    32.5968  -18.7358
            16  C1b C    40.2081  -24.2900
            17  O2b O    32.5968  -17.4412
            18  O1c O    32.5968  -20.0361
            19  O1c O    31.2965  -18.7358
            20  C1y C    41.0993  -25.5903
            21  C1y C    32.5968  -16.1464
            22  C1y C    41.5084  -26.8235
            23  O2x O    42.1417  -24.8337
            24  C1y C    32.1934  -14.9077
            25  C1y C    33.9253  -16.1464
            26  C1y C    42.8312  -26.8235
            27  O1a O    40.6173  -28.2246
            28  C1y C    43.2066  -25.6072
            29  O2x O    33.2415  -14.1511
            30  C1b C    31.5768  -13.6635
            31  C1y C    34.2952  -14.9246
            32  O1a O    34.6931  -17.1889
            33  O1a O    43.6045  -27.8658
            34  R   R    44.4509  -25.2093
            35  O1a O    30.2822  -13.6635
            36  R   R    35.5449  -14.5378
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    33.9500  -19.3900   33.9500  -17.9900
            1    37.2400  -23.8000   37.2400  -25.2700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C00067                      Compound
NAME        Formaldehyde;
            Methanal;
            Oxomethane;
            Oxomethylene;
            Methylene oxide;
            Formalin
FORMULA     CH2O
MASS        30.0106
REMARK      Same as: D00017
REACTION    R00602 R00603 R00604 R00605 R00606 R00608 R00609 R00610
            R00611 R00612 R00614 R01014 R01146 R01216 R01264 R01306
            R01440 R01564 R01565 R01588 R01851 R02511 R02512 R03345
            R03523 R03697 R05274 R05307 R05338 R06154 R06862 R06982
            R07939 R07954 R07955 R07956 R07957 R07958 R07959 R07960
            R07961 R07962 R07963 R07964 R07965 R07966 R07967 R07968
            R07969 R07970 R07971 R07972 R07973 R07974 R07975 R07976
            R08058 R08264 R08265 R09093
PATHWAY     ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.244       1.1.2.7         1.1.3.13        1.1.99.8
            1.2.1.46        1.2.1.-         1.2.99.4        1.4.3.21
            1.4.99.3        1.5.3.1         1.5.3.2         1.5.3.4
            1.5.3.10        1.5.8.1         1.5.8.2         1.5.99.1
            1.5.99.2        1.5.99.5        1.8.3.4         1.11.1.6
            1.11.1.7        1.13.12.-       1.14.13.82      1.14.14.1
            1.14.99.15      2.1.2.11        2.2.1.3         3.8.1.1
            4.1.2.2         4.1.2.12        4.1.2.24        4.1.2.32
            4.1.2.43        4.3.-.-         4.4.1.22        4.5.1.3
DBLINKS     CAS: 50-00-0
            PubChem: 3367
            ChEBI: 16842
            PDB-CCD: FOR
            3DMET: B00018
            NIKKAJI: J2.294B
ATOM        2
            1   C2a C    22.8200  -16.1763
            2   O0  O    21.4200  -16.1637
BOND        1
            1     1   2 2
///
ENTRY       C00068                      Compound
NAME        Thiamin diphosphate;
            Thiamine diphosphate;
            Thiamin pyrophosphate;
            TPP;
            ThPP
FORMULA     C12H19N4O7P2S
MASS        425.045
REACTION    R00014 R00615 R00616 R00617 R00618 R00619 R00621 R00755
            R03050 R03270 R03316 R04672 R04673 R06861 R06862 R06863
            R07599 R07600 R07601 R07602 R07603 R07604
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00020  Citrate cycle (TCA cycle)
            ko00280  Valine, leucine and isoleucine degradation
            ko00620  Pyruvate metabolism
            ko00650  Butanoate metabolism
            ko00730  Thiamine metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.58 (C)    1.2.2.2 (C)     1.2.3.3 (C)     1.2.4.1
            1.2.4.1 (C)     1.2.4.2         1.2.4.2 (C)     1.2.4.4
            1.2.4.4 (C)     2.2.1.1         2.2.1.1 (C)     2.2.1.3
            2.2.1.3 (C)     2.2.1.4 (C)     2.2.1.5 (C)     2.2.1.6
            2.2.1.6 (C)     2.7.4.15        2.7.4.16        2.7.6.2
            3.6.1.15        3.6.1.28        4.1.1.1         4.1.1.1 (C)
            4.1.1.7 (C)     4.1.1.8 (C)     4.1.1.47 (C)    4.1.1.71 (C)
            4.1.1.75 (C)    4.1.2.9 (C)     4.1.2.38 (C)
DBLINKS     PubChem: 3368
            ChEBI: 9532
            KNApSAcK: C00019627
            PDB-CCD: TPP
            3DMET: B01146
            NIKKAJI: J184.400H J232.214E
ATOM        26
            1   N5y N    22.1981  -22.6675 #+
            2   C8y C    23.1854  -23.6608
            3   C1b C    20.9887  -21.9723
            4   C8x C    22.8465  -21.4172
            5   C8y C    24.4358  -23.0297
            6   C1a C    22.9634  -25.0397
            7   C8y C    19.7793  -22.6734
            8   S2x S    24.2254  -21.6451
            9   C1b C    25.6803  -23.6666
            10  C8y C    19.7793  -24.0756
            11  C8x C    18.5525  -21.9723
            12  C1b C    26.8546  -22.9130
            13  N5x N    18.5525  -24.7942
            14  N1a N    20.9887  -24.7825
            15  N5x N    17.3431  -22.6734
            16  O2b O    28.0989  -23.5497
            17  C8y C    17.3431  -24.0756
            18  C1a C    16.1337  -24.7767
            19  P1b P    29.4989  -23.5497
            20  O2c O    30.8989  -23.5497
            21  O1c O    29.4989  -22.1497
            22  O1c O    29.4989  -24.9497
            23  P1b P    32.2989  -23.5497
            24  O1c O    33.6989  -23.5497
            25  O1c O    32.2989  -22.1497
            26  O1c O    32.2989  -24.9497
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 2
            17   17  18 1
            18    5   8 1
            19   15  17 1
            20   16  19 1
            21   19  20 1
            22   19  21 2
            23   19  22 1
            24   20  23 1
            25   23  24 1
            26   23  25 2
            27   23  26 1
///
ENTRY       C00069                      Compound
NAME        Alcohol
FORMULA     HOR
REACTION    R00626 R00627 R00628 R00629 R00630 R00857 R01478 R01480
            R01760 R02588 R03162 R03255 R04070 R04191 R04411 R05788
            R07180 R07326 R07327 R07328
ENZYME      1.1.1.1         1.1.1.2         1.1.1.71        1.11.1.15
            2.3.1.84        2.3.1.152       2.8.2.2         3.1.1.1
            3.1.1.6         3.1.1.43        3.1.1.48        3.1.3.1
            3.1.3.2         3.1.4.46        3.2.1.31        3.2.1.51
            3.2.1.85        3.2.1.88        3.2.1.112       3.2.1.139
            3.2.1.149
DBLINKS     PubChem: 3369
            ChEBI: 30879
ATOM        2
            1   O1a O    26.2289  -15.4746
            2   R   R    25.0111  -16.1654
BOND        1
            1     1   2 1
///
ENTRY       C00070                      Compound
NAME        Copper;
            Cu+;
            Cu2+;
            Cu(II)
FORMULA     Cu
MASS        62.9296
PATHWAY     ko02020  Two-component system
            ko05010  Alzheimer's disease
            ko05014  Amyotrophic lateral sclerosis (ALS)
ENZYME      1.1.3.5 (C)     1.1.3.9 (C)     1.3.99.8 (C)    1.4.3.6 (C)
            1.5.3.12 (C)    1.7.2.1 (C)     1.7.3.3 (C)     1.7.99.6 (C)
            1.10.3.1 (C)    1.10.3.2 (C)    1.10.3.3 (C)    1.10.3.4 (C)
            1.13.11.17 (C)  1.13.11.24 (C)  1.14.17.1 (C)   1.14.17.3 (C)
            1.14.18.1 (C)   1.15.1.1 (C)    1.16.3.1 (C)    4.1.1.39 (C)
DBLINKS     CAS: 7440-50-8
            PubChem: 3370
            ChEBI: 28694
            PDB-CCD: CU CU1 CU3
            NIKKAJI: J3.733H
ATOM        1
            1   Z   Cu   22.1200  -16.1700
BOND        0
///
ENTRY       C00071                      Compound
NAME        Aldehyde;
            RCHO
FORMULA     CHOR
REACTION    R00538 R00544 R00623 R00625 R00631 R00634 R00635 R00636
            R00637 R00638 R00639 R01409 R01853 R01854 R02745 R03415
            R03536 R06133 R07158 R07210 R07326 R07328 R08372
PATHWAY     ko00071  Fatty acid metabolism
ENZYME      1.1.1.1         1.1.1.2         1.1.1.71        1.1.3.13
            1.1.99.20       1.2.1.3         1.2.1.4         1.2.1.5
            1.2.3.1         1.2.7.5         1.2.99.3        1.2.99.6
            1.2.99.7        1.4.3.4         1.4.3.5         1.4.3.8
            1.4.3.10        1.4.3.12        1.4.3.21        1.4.3.22
            1.4.99.3        1.4.99.4        1.14.14.3       1.14.14.5
            3.3.2.2         3.3.2.5         4.1.1.1         4.1.2.10
            4.1.2.11
DBLINKS     PubChem: 3371
            ChEBI: 17478
ATOM        3
            1   C4a C    22.1200  -16.5003
            2   O4a O    23.3312  -15.7981
            3   R   R    20.9088  -15.7981
BOND        2
            1     1   2 2
            2     1   3 1
///
ENTRY       C00072                      Compound
NAME        Ascorbate;
            Ascorbic acid;
            L-Ascorbate;
            L-Ascorbic acid;
            Vitamin C
FORMULA     C6H8O6
MASS        176.0321
REMARK      Same as: D00018
REACTION    R00068 R00095 R00640 R00643 R00644 R00645 R00646 R00647
            R01108 R02535 R03147 R03186 R03912 R07126 R07178 R07179
            R07214 R07671 R07679 R08358
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko00480  Glutathione metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.1.3.8         1.3.2.3         1.3.3.12        1.6.5.4
            1.8.5.1         1.10.2.1        1.10.3.3        1.10.99.3
            1.11.1.11       1.13.11.13      1.14.11.1 (C)   1.14.11.2 (C)
            1.14.11.3 (C)   1.14.11.4 (C)   1.14.11.6 (C)   1.14.11.7 (C)
            1.14.11.8 (C)   1.14.11.9 (C)   1.14.11.10 (C)  1.14.11.11 (C)
            1.14.11.14 (C)  1.14.11.15 (C)  1.14.11.17 (C)  1.14.17.1
            1.14.17.3       1.14.17.4       1.14.-.-        2.7.1.69
            5.4.99.3 (C)
DBLINKS     CAS: 50-81-7
            PubChem: 3372
            ChEBI: 29073 38290
            KNApSAcK: C00001179
            PDB-CCD: ASC
            3DMET: B01147
            NIKKAJI: J2.301I
ATOM        12
            1   C1y C    28.9431  -22.0676
            2   C2y C    29.3912  -23.3888
            3   O7x O    30.0780  -21.2526
            4   C2y C    30.7940  -23.3888
            5   C7x C    31.2131  -22.0850
            6   O1a O    31.6263  -24.5181
            7   O6a O    32.1968  -21.0897
            8   C1c C    27.7354  -21.3704
            9   C1b C    26.5276  -22.0676
            10  O1a O    28.5753  -24.5274
            11  O1a O    27.7351  -19.9591
            12  O1a O    25.2940  -21.3555
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     4   5 1
            8     1   8 1
            9     8   9 1
            10    2  10 1
            11    8  11 1 #Down
            12    9  12 1
///
ENTRY       C00073                      Compound
NAME        L-Methionine;
            Methionine;
            L-2-Amino-4methylthiobutyric acid
FORMULA     C5H11NO2S
MASS        149.051
REMARK      Same as: D00019
REACTION    R00177 R00648 R00649 R00650 R00651 R00652 R00653 R00654
            R00655 R00656 R00657 R00946 R01078 R02025 R02821 R03659
            R04153 R04405 R04710 R06895 R07396 R07606 R07608 R07767
            R07768 R08618 R08635 R08862 R08873 R08875 R08893
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00966  Glucosinolate biosynthesis
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.-.-         1.3.99.22       1.4.3.2         1.8.4.11
            1.8.4.13        1.8.4.14        1.97.1.4        2.1.1.3
            2.1.1.5         2.1.1.10        2.1.1.12        2.1.1.13
            2.1.1.14        2.5.1.6         2.5.1.49        2.6.1.5
            2.6.1.57        2.6.1.73        2.6.1.-         2.8.1.6
            2.8.1.8         3.4.13.12       3.5.1.31        4.1.1.57
            4.4.1.11        5.1.1.2         6.1.1.10
DBLINKS     CAS: 63-68-3
            PubChem: 3373
            ChEBI: 16643
            KNApSAcK: C00001379
            PDB-CCD: MET
            3DMET: B01148
            NIKKAJI: J9.174J
ATOM        9
            1   C1c C    24.5047  -19.4197
            2   C6a C    23.3598  -18.6719
            3   C1b C    25.7313  -18.7361
            4   N1a N    24.5455  -20.8273
            5   O6a O    22.1332  -19.3553
            6   O6a O    23.3772  -17.2641
            7   C1b C    26.9405  -19.4546
            8   S2a S    28.1672  -18.7712
            9   C1a C    29.3647  -19.4896
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C00074                      Compound
NAME        Phosphoenolpyruvate;
            Phosphoenolpyruvic acid;
            PEP
FORMULA     C3H5O6P
MASS        167.9824
REACTION    R00199 R00200 R00206 R00208 R00341 R00345 R00346 R00430
            R00431 R00572 R00658 R00659 R00660 R00661 R00724 R00726
            R01012 R01138 R01804 R01826 R01858 R02320 R02628 R02769
            R03254 R03460 R04435 R06591 R07476
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00020  Citrate cycle (TCA cycle)
            ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko00440  Phosphonate and phosphinate metabolism
            ko00620  Pyruvate metabolism
            ko00680  Methane metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02060  Phosphotransferase system (PTS)
            ko04964  Proximal tubule bicarbonate reclamation
ENZYME      2.5.1.7         2.5.1.19        2.5.1.54        2.5.1.55
            2.5.1.56        2.5.1.57        2.7.1.11 (E)    2.7.1.40
            2.7.1.121       2.7.3.9         2.7.9.1         2.7.9.2
            3.1.3.60        4.1.1.31        4.1.1.32        4.1.1.38
            4.1.1.49        4.2.1.11        4.4.1.19        5.4.2.9
DBLINKS     CAS: 138-08-9
            PubChem: 3374
            ChEBI: 18021 44897
            KNApSAcK: C00000798
            PDB-CCD: PEP
            3DMET: B00019
            NIKKAJI: J9.706C
ATOM        10
            1   P1b P    23.3383  -16.8664
            2   O2b O    21.9421  -16.8599
            3   O1c O    24.6773  -16.8664
            4   O1c O    23.3254  -18.4090
            5   O1c O    23.3254  -15.4003
            6   C2c C    20.7261  -16.1716
            7   C6a C    20.7261  -14.7689
            8   C2a C    19.5165  -16.8664
            9   O6a O    21.9421  -14.0741
            10  O6a O    19.5102  -14.0741
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2
///
ENTRY       C00075                      Compound
NAME        UTP;
            Uridine 5'-triphosphate;
            Uridine triphosphate
FORMULA     C9H15N2O15P3
MASS        483.9685
REMARK
REACTION    R00156 R00157 R00159 R00289 R00416 R00443 R00502 R00516
            R00568 R00571 R00573 R00659 R00662 R00769 R00967 R00969
            R01381 R01471 R02023 R02634 R03077 R03238 R04733 R08845
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      1.17.4.2        2.1.3.2 (I)     2.7.1.11        2.7.1.40
            2.7.1.48        2.7.4.6         2.7.4.10        2.7.7.6
            2.7.7.9         2.7.7.10        2.7.7.11        2.7.7.23
            2.7.7.44        2.7.7.48        2.7.7.52        2.7.7.59
            2.7.7.64        2.7.7.-         3.5.4.13        3.6.1.5
            3.6.1.8         3.6.1.17        3.6.1.19        3.6.1.39
            6.3.4.2
DBLINKS     CAS: 63-39-8
            PubChem: 3375
            ChEBI: 15713
            PDB-CCD: UTP
            3DMET: B01149
            NIKKAJI: J4.827E
ATOM        29
            1   C1y C    27.7237  -16.8464
            2   N4y N    29.2154  -16.4786
            3   O2x O    26.6316  -16.0464
            4   C1y C    27.3149  -18.2186
            5   C8y C    30.4554  -17.1512
            6   C8x C    29.1970  -15.0744
            7   C1y C    25.4930  -16.8814
            8   C1y C    25.9077  -18.2186
            9   O1a O    28.1383  -19.3457
            10  N4x N    31.6585  -16.4181
            11  O5x O    30.4194  -18.5458
            12  C8x C    30.3818  -14.3395
            13  C1b C    24.1558  -16.4493
            14  O1a O    25.0784  -19.3398
            15  C8y C    31.6288  -15.0167
            16  O2b O    23.1631  -17.4245
            17  O5x O    32.8277  -14.2906
            18  P1b P    21.7674  -17.4245
            19  O2c O    20.3718  -17.4245
            20  O1c O    21.7616  -18.8201
            21  O1c O    21.7616  -16.0288
            22  P1b P    18.9703  -17.4186
            23  O2c O    17.5747  -17.4186
            24  O1c O    18.9646  -18.8143
            25  O1c O    18.9646  -16.0171
            26  P1b P    16.1790  -17.4069
            27  O1c O    16.1732  -18.8084
            28  O1c O    14.7834  -17.4011
            29  O1c O    16.1732  -16.0113
BOND        30
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29    7   8 1
            30   12  15 1
///
ENTRY       C00076                      Compound
NAME        Calcium;
            Ca2+
FORMULA     Ca
MASS        39.9626
REMARK
PATHWAY     ko04010  MAPK signaling pathway
            ko04012  ErbB signaling pathway
            ko04020  Calcium signaling pathway
            ko04062  Chemokine signaling pathway
            ko04070  Phosphatidylinositol signaling system
            ko04114  Oocyte meiosis
            ko04141  Protein processing in endoplasmic reticulum
            ko04260  Cardiac muscle contraction
            ko04270  Vascular smooth muscle contraction
            ko04310  Wnt signaling pathway
            ko04360  Axon guidance
            ko04370  VEGF signaling pathway
            ko04540  Gap junction
            ko04626  Plant-pathogen interaction
            ko04650  Natural killer cell mediated cytotoxicity
            ko04660  T cell receptor signaling pathway
            ko04662  B cell receptor signaling pathway
            ko04664  Fc epsilon RI signaling pathway
            ko04666  Fc gamma R-mediated phagocytosis
            ko04670  Leukocyte transendothelial migration
            ko04710  Circadian rhythm - mammal
            ko04720  Long-term potentiation
            ko04722  Neurotrophin signaling pathway
            ko04730  Long-term depression
            ko04740  Olfactory transduction
            ko04742  Taste transduction
            ko04744  Phototransduction
            ko04745  Phototransduction - fly
            ko04912  GnRH signaling pathway
            ko04916  Melanogenesis
            ko04930  Type II diabetes mellitus
            ko04970  Salivary secretion
            ko04971  Gastric acid secretion
            ko04972  Pancreatic secretion
            ko05010  Alzheimer's disease
            ko05014  Amyotrophic lateral sclerosis (ALS)
            ko05016  Huntington's disease
            ko05140  Leishmaniasis
            ko05142  Chagas disease
            ko05146  Amoebiasis
            ko05200  Pathways in cancer
            ko05214  Glioma
            ko05223  Non-small cell lung cancer
            ko05410  Hypertrophic cardiomyopathy (HCM)
            ko05412  Arrhythmogenic right ventricular cardiomyopathy (ARVC)
            ko05414  Dilated cardiomyopathy
ENZYME      1.4.1.19 (E)    1.14.13.39 (C)  2.3.2.13 (C)    2.4.1.41 (C)
            2.7.1.127 (E)   2.7.11.17 (C)   2.7.11.17 (E)   2.7.11.18 (C)
            3.1.1.4 (C)     3.1.1.25 (C)    3.1.1.32 (C)    3.1.3.16 (C)
            3.4.11.7 (C)    3.4.17.13 (E)   3.4.21.60 (E)   3.4.21.61 (C)
            3.4.22.8 (C)    3.4.24.6 (C)    3.4.24.12 (C)   3.4.24.19 (E)
            3.4.24.29 (C)   3.4.24.35 (C)   3.6.1.5 (C)     3.6.3.8 (C)
            3.6.4.1 (C)     4.3.3.1 (C)
DBLINKS     CAS: 7440-70-2
            PubChem: 3376
            ChEBI: 29108
            PDB-CCD: CA
            NIKKAJI: J3.736B
ATOM        1
            1   Z   Ca   25.6200  -15.8200 #2+
BOND        0
///
ENTRY       C00077                      Compound
NAME        L-Ornithine;
            (S)-2,5-Diaminovaleric acid;
            (S)-2,5-Diaminopentanoic acid;
            (S)-2,5-Diaminopentanoate
FORMULA     C5H12N2O2
MASS        132.0899
REMARK      Same as: D08302
REACTION    R00551 R00565 R00664 R00665 R00666 R00667 R00668 R00669
            R00670 R00671 R00672 R01343 R01398 R01686 R01989 R02282
            R03477 R05547
PATHWAY     ko00330  Arginine and proline metabolism
            ko00472  D-Arginine and D-ornithine metabolism
            ko00480  Glutathione metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
ENZYME      1.5.1.24        2.1.3.3         2.1.4.1         2.1.4.2
            2.3.1.35        2.3.1.127       2.6.1.13        2.6.1.68
            3.5.1.14        3.5.1.16        3.5.1.20        3.5.3.1
            4.1.1.17        4.3.1.12        5.1.1.9         5.1.1.10
            5.1.1.12
DBLINKS     CAS: 70-26-8
            PubChem: 3377
            ChEBI: 15729
            KNApSAcK: C00001384
            PDB-CCD: ORN
            3DMET: B00020
            NIKKAJI: J9.177D
ATOM        9
            1   C1c C    24.3902  -16.1988
            2   C6a C    23.1783  -15.5055
            3   C1b C    25.6019  -15.5055
            4   N1a N    24.3902  -17.6028
            5   O6a O    21.9609  -16.1988
            6   O6a O    23.1783  -14.1015
            7   C1b C    26.8196  -16.1988
            8   C1b C    28.0315  -15.5055
            9   N1a N    29.2491  -16.1988
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C00078                      Compound
NAME        L-Tryptophan;
            Tryptophan;
            (S)-alpha-Amino-beta-(3-indolyl)-propionic acid
FORMULA     C11H12N2O2
MASS        204.0899
REMARK      Same as: D00020
REACTION    R00673 R00674 R00675 R00676 R00677 R00678 R00679 R00681
            R00682 R00683 R00684 R00685 R01376 R01657 R01814 R02722
            R03664 R05317 R07213 R08160 R08547
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00380  Tryptophan metabolism
            ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko00901  Indole alkaloid biosynthesis
            ko00966  Glucosinolate biosynthesis
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.3.10        1.4.1.19        1.4.3.2         1.13.11.11
            1.13.11.52      1.13.12.3       1.13.99.3       1.14.13.-
            1.14.16.4       2.1.1.106       2.5.1.34        2.6.1.27
            2.6.1.28        3.5.1.57        4.1.1.28        4.1.99.1
            4.2.1.20        6.1.1.2
DBLINKS     CAS: 73-22-3
            PubChem: 3378
            ChEBI: 16828
            KNApSAcK: C00001396
            PDB-CCD: TRP
            3DMET: B01150
            NIKKAJI: J9.181B
ATOM        15
            1   C8y C    22.3300  -16.8000
            2   C8y C    23.6600  -17.0800
            3   C8y C    21.6300  -17.9900
            4   C8x C    21.6300  -15.5400
            5   C1b C    24.7100  -16.2400
            6   C8x C    23.7300  -18.4800
            7   N4x N    22.4700  -19.0400
            8   C8x C    20.1600  -17.9900
            9   C8x C    20.2300  -15.5400
            10  C1c C    25.9700  -16.8700
            11  C8x C    19.4600  -16.8000
            12  N1a N    25.9700  -18.3400
            13  C6a C    27.1600  -16.2400
            14  O6a O    28.3500  -16.9400
            15  O6a O    27.1600  -14.8400
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1 #Up
            12   10  13 1
            13   13  14 1
            14   13  15 2
            15    6   7 1
            16    9  11 1
///
ENTRY       C00079                      Compound
NAME        L-Phenylalanine;
            (S)-alpha-Amino-beta-phenylpropionic acid
FORMULA     C9H11NO2
MASS        165.079
REMARK      Same as: D00021
REACTION    R00686 R00687 R00688 R00689 R00690 R00691 R00692 R00693
            R00694 R00695 R00697 R00698 R00699 R01375 R01376 R01795
            R03660 R06744 R07211 R08435 R08463 R08652 R08690
PATHWAY     ko00360  Phenylalanine metabolism
            ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko00940  Phenylpropanoid biosynthesis
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            ko00966  Glucosinolate biosynthesis
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
ENZYME      1.4.1.20        1.4.3.2         1.11.1.7        1.13.12.9
            1.14.13.-       1.14.16.1       2.3.1.53        2.6.1.1
            2.6.1.5         2.6.1.9         2.6.1.28        2.6.1.57
            2.6.1.58        2.6.1.64        2.6.1.70        2.7.7.54
            4.1.1.28        4.1.1.53        4.2.1.51        4.2.1.91
            4.3.1.24        4.3.1.25        5.1.1.11        6.1.1.20
DBLINKS     CAS: 63-91-2
            PubChem: 3379
            ChEBI: 17295
            KNApSAcK: C00001386
            PDB-CCD: PHE
            3DMET: B01151
            NIKKAJI: J9.175H
ATOM        12
            1   C8y C    25.7713  -19.2102
            2   C8x C    25.7713  -20.6151
            3   C8x C    26.9880  -21.3176
            4   C8x C    28.2047  -20.6151
            5   C8x C    28.2047  -19.2102
            6   C8x C    26.9880  -18.5078
            7   C1b C    24.5547  -18.5078
            8   C1c C    23.3550  -19.2006
            9   C6a C    22.1634  -18.5127
            10  O6a O    20.9680  -19.2031
            11  O6a O    22.1632  -17.1031
            12  N1a N    23.3549  -20.6148
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    8  12 1 #Down
///
ENTRY       C00080                      Compound
NAME        H+;
            Hydron
FORMULA     H
MASS        1.0078
REACTION    R00011 R00019 R00021 R00023 R00067 R00078 R00081 R00090
            R00091 R00092 R00093 R00094 R00095 R00097 R00099 R00100
            R00101 R00106 R00107 R00108 R00109 R00111 R00113 R00114
            R00115 R00143 R00145 R00146 R00153 R00178 R00196 R00197
            R00203 R00205 R00209 R00210 R00214 R00215 R00216 R00228
            R00243 R00245 R00248 R00264 R00265 R00267 R00275 R00281
            R00282 R00286 R00300 R00301 R00310 R00342 R00343 R00364
            R00365 R00368 R00374 R00384 R00385 R00387 R00396 R00398
            R00402 R00421 R00445 R00446 R00448 R00452 R00465 R00468
            R00501 R00519 R00528 R00538 R00557 R00558 R00562 R00563
            R00581 R00604 R00605 R00623 R00624 R00625 R00631 R00634
            R00640 R00666 R00675 R00676 R00688 R00700 R00703 R00704
            R00705 R00706 R00707 R00708 R00709 R00710 R00711 R00713
            R00714 R00715 R00716 R00717 R00730 R00732 R00733 R00740
            R00744 R00746 R00754 R00758 R00783 R00784 R00785 R00787
            R00789 R00790 R00794 R00796 R00812 R00813 R00814 R00815
            R00818 R00823 R00825 R00828 R00834 R00835 R00842 R00844
            R00845 R00858 R00859 R00865 R00868 R00870 R00871 R00875
            R00880 R00892 R00904 R00906 R00918 R00919 R00922 R00935
            R00936 R00937 R00939 R00940 R00941 R00977 R00978 R00980
            R00994 R01000 R01034 R01036 R01039 R01041 R01058 R01061
            R01063 R01078 R01079 R01088 R01093 R01094 R01095 R01096
            R01097 R01106 R01115 R01130 R01134 R01142 R01143 R01146
            R01158 R01163 R01169 R01171 R01172 R01173 R01183 R01195
            R01196 R01197 R01199 R01202 R01210 R01211 R01212 R01217
            R01221 R01224 R01246 R01248 R01249 R01251 R01258 R01269
            R01277 R01278 R01293 R01294 R01295 R01296 R01297 R01298
            R01299 R01307 R01308 R01333 R01337 R01338 R01361 R01370
            R01371 R01388 R01392 R01403 R01404 R01414 R01415 R01419
            R01420 R01426 R01429 R01430 R01431 R01434 R01446 R01451
            R01452 R01453 R01454 R01456 R01457 R01463 R01465 R01481
            R01486 R01487 R01488 R01490 R01505 R01513 R01520 R01521
            R01524 R01525 R01528 R01542 R01543 R01550 R01574 R01575
            R01584 R01604 R01607 R01608 R01615 R01628 R01629 R01630
            R01633 R01636 R01644 R01651 R01655 R01681 R01683 R01685
            R01689 R01694 R01698 R01704 R01707 R01708 R01720 R01728
            R01730 R01735 R01738 R01739 R01740 R01745 R01747 R01749
            R01750 R01752 R01757 R01758 R01759 R01763 R01768 R01773
            R01775 R01778 R01779 R01781 R01787 R01793 R01794 R01803
            R01812 R01813 R01817 R01825 R01835 R01836 R01837 R01838
            R01866 R01869 R01872 R01875 R01892 R01895 R01896 R01899
            R01903 R01904 R01921 R01922 R01932 R01933 R01934 R01937
            R01938 R01941 R01960 R01971 R01975 R01976 R01977 R01981
            R01986 R01998 R02000 R02002 R02016 R02026 R02032 R02034
            R02039 R02047 R02063 R02081 R02082 R02103 R02123 R02124
            R02133 R02161 R02163 R02171 R02172 R02177 R02178 R02193
            R02196 R02201 R02203 R02207 R02208 R02209 R02210 R02216
            R02219 R02220 R02222 R02223 R02224 R02229 R02231 R02235
            R02236 R02246 R02247 R02252 R02253 R02254 R02257 R02258
            R02259 R02260 R02289 R02291 R02295 R02298 R02301 R02302
            R02313 R02315 R02339 R02343 R02344 R02347 R02349 R02352
            R02353 R02354 R02355 R02356 R02364 R02377 R02383 R02391
            R02393 R02395 R02401 R02413 R02417 R02434 R02441 R02442
            R02443 R02449 R02450 R02454 R02455 R02456 R02462 R02463
            R02468 R02469 R02470 R02471 R02472 R02476 R02477 R02492
            R02498 R02499 R02506 R02514 R02515 R02516 R02517 R02518
            R02527 R02528 R02531 R02536 R02537 R02544 R02545 R02548
            R02549 R02553 R02554 R02555 R02559 R02561 R02562 R02565
            R02566 R02577 R02580 R02581 R02589 R02593 R02609 R02610
            R02611 R02618 R02620 R02637 R02639 R02640 R02651 R02655
            R02670 R02678 R02679 R02680 R02683 R02684 R02695 R02697
            R02698 R02703 R02708 R02723 R02724 R02736 R02742 R02755
            R02756 R02762 R02766 R02767 R02776 R02777 R02792 R02793
            R02799 R02800 R02802 R02807 R02810 R02819 R02820 R02823
            R02829 R02830 R02832 R02834 R02836 R02840 R02841 R02847
            R02855 R02856 R02861 R02864 R02872 R02874 R02878 R02880
            R02892 R02893 R02896 R02906 R02915 R02928 R02935 R02936
            R02940 R02941 R02944 R02945 R02946 R02954 R02957 R02964
            R02968 R02969 R02975 R02978 R02983 R02988 R02989 R02993
            R02994 R02995 R03006 R03012 R03021 R03022 R03023 R03043
            R03044 R03048 R03051 R03054 R03080 R03082 R03088 R03089
            R03090 R03102 R03103 R03104 R03114 R03119 R03123 R03124
            R03125 R03136 R03146 R03147 R03155 R03169 R03171 R03176
            R03177 R03183 R03191 R03192 R03195 R03198 R03203 R03226
            R03227 R03234 R03251 R03261 R03264 R03271 R03278 R03279
            R03281 R03283 R03290 R03291 R03292 R03293 R03299 R03300
            R03302 R03306 R03310 R03313 R03317 R03322 R03325 R03327
            R03336 R03337 R03338 R03339 R03344 R03349 R03357 R03369
            R03373 R03381 R03385 R03386 R03388 R03391 R03392 R03396
            R03397 R03398 R03399 R03401 R03403 R03406 R03407 R03408
            R03431 R03439 R03440 R03443 R03452 R03458 R03463 R03464
            R03475 R03476 R03495 R03497 R03498 R03506 R03507 R03520
            R03523 R03529 R03543 R03544 R03545 R03546 R03555 R03556
            R03557 R03559 R03560 R03562 R03566 R03568 R03569 R03572
            R03577 R03581 R03582 R03583 R03584 R03585 R03586 R03591
            R03592 R03596 R03597 R03600 R03608 R03610 R03613 R03614
            R03615 R03630 R03636 R03637 R03638 R03639 R03643 R03667
            R03689 R03707 R03709 R03712 R03713 R03716 R03732 R03733
            R03734 R03745 R03753 R03759 R03761 R03763 R03764 R03776
            R03787 R03790 R03792 R03805 R03815 R03821 R03826 R03827
            R03832 R03834 R03845 R03848 R03850 R03856 R03863 R03864
            R03866 R03869 R03877 R03879 R03882 R03883 R03886 R03889
            R03900 R03913 R03914 R03918 R03930 R03933 R03942 R03945
            R03947 R03948 R03960 R03962 R03963 R03964 R03982 R03989
            R03997 R03998 R03999 R04015 R04027 R04046 R04047 R04049
            R04059 R04060 R04065 R04066 R04085 R04088 R04091 R04099
            R04101 R04105 R04106 R04109 R04115 R04123 R04130 R04136
            R04139 R04142 R04148 R04151 R04153 R04163 R04176 R04185
            R04186 R04198 R04199 R04200 R04201 R04203 R04210 R04228
            R04229 R04236 R04256 R04263 R04264 R04265 R04278 R04279
            R04285 R04303 R04304 R04306 R04307 R04309 R04310 R04319
            R04328 R04330 R04339 R04340 R04342 R04344 R04360 R04370
            R04387 R04390 R04400 R04412 R04418 R04419 R04426 R04429
            R04430 R04439 R04440 R04444 R04445 R04453 R04455 R04460
            R04483 R04501 R04505 R04506 R04517 R04518 R04523 R04533
            R04536 R04543 R04552 R04556 R04557 R04566 R04570 R04598
            R04599 R04600 R04601 R04623 R04675 R04676 R04678 R04681
            R04682 R04687 R04688 R04690 R04692 R04694 R04696 R04697
            R04698 R04699 R04702 R04703 R04705 R04706 R04707 R04708
            R04711 R04713 R04714 R04715 R04724 R04725 R04737 R04741
            R04743 R04745 R04748 R04753 R04758 R04768 R04782 R04789
            R04790 R04805 R04810 R04812 R04817 R04818 R04819 R04823
            R04824 R04825 R04826 R04829 R04830 R04831 R04832 R04833
            R04834 R04835 R04836 R04837 R04838 R04840 R04842 R04843
            R04844 R04845 R04846 R04847 R04849 R04853 R04854 R04855
            R04859 R04862 R04876 R04880 R04882 R04883 R04888 R04889
            R04891 R04892 R04901 R04902 R04903 R04910 R04916 R04917
            R04919 R04940 R04953 R04955 R04956 R04958 R04959 R04961
            R04962 R04964 R04966 R04967 R04969 R04970 R04971 R04973
            R04984 R04987 R04996 R05036 R05037 R05038 R05040 R05049
            R05050 R05051 R05066 R05068 R05072 R05099 R05102 R05119
            R05124 R05147 R05148 R05150 R05154 R05156 R05157 R05158
            R05182 R05185 R05188 R05189 R05190 R05210 R05215 R05217
            R05218 R05227 R05231 R05232 R05233 R05234 R05235 R05236
            R05237 R05238 R05239 R05240 R05241 R05243 R05244 R05247
            R05249 R05250 R05251 R05255 R05258 R05261 R05262 R05263
            R05264 R05265 R05266 R05268 R05271 R05272 R05273 R05274
            R05275 R05276 R05277 R05279 R05280 R05281 R05282 R05283
            R05286 R05288 R05289 R05290 R05291 R05292 R05293 R05294
            R05305 R05307 R05308 R05309 R05310 R05311 R05312 R05313
            R05314 R05315 R05321 R05322 R05347 R05348 R05349 R05350
            R05351 R05352 R05353 R05354 R05395 R05396 R05397 R05398
            R05399 R05400 R05401 R05414 R05416 R05417 R05418 R05420
            R05422 R05423 R05424 R05425 R05426 R05428 R05429 R05430
            R05431 R05432 R05433 R05434 R05437 R05438 R05439 R05440
            R05441 R05442 R05443 R05444 R05448 R05450 R05453 R05457
            R05459 R05460 R05462 R05463 R05471 R05482 R05487 R05488
            R05494 R05495 R05496 R05498 R05499 R05500 R05501 R05502
            R05503 R05504 R05505 R05515 R05526 R05537 R05541 R05542
            R05545 R05571 R05575 R05576 R05581 R05582 R05585 R05604
            R05607 R05621 R05622 R05632 R05639 R05640 R05641 R05643
            R05649 R05653 R05654 R05655 R05663 R05664 R05665 R05668
            R05678 R05679 R05680 R05681 R05682 R05683 R05684 R05685
            R05686 R05687 R05688 R05689 R05690 R05691 R05692 R05693
            R05694 R05699 R05700 R05701 R05702 R05703 R05705 R05706
            R05707 R05711 R05712 R05713 R05714 R05715 R05716 R05724
            R05725 R05727 R05728 R05729 R05730 R05731 R05732 R05733
            R05734 R05736 R05737 R05738 R05739 R05741 R05743 R05746
            R05751 R05807 R05812 R05823 R05827 R05828 R05831 R05832
            R05833 R05836 R05837 R05843 R05845 R05847 R05848 R05855
            R05866 R05874 R05875 R05877 R05878 R05879 R05884 R05885
            R06063 R06064 R06117 R06119 R06126 R06146 R06166 R06180
            R06223 R06256 R06257 R06265 R06266 R06267 R06271 R06272
            R06286 R06289 R06290 R06291 R06292 R06294 R06295 R06296
            R06308 R06309 R06351 R06354 R06357 R06366 R06372 R06404
            R06405 R06406 R06407 R06408 R06413 R06417 R06429 R06430
            R06432 R06434 R06435 R06436 R06439 R06448 R06449 R06454
            R06458 R06459 R06464 R06472 R06473 R06474 R06475 R06480
            R06481 R06482 R06483 R06525 R06526 R06532 R06533 R06537
            R06538 R06541 R06542 R06543 R06557 R06559 R06560 R06561
            R06562 R06563 R06568 R06569 R06570 R06571 R06572 R06573
            R06582 R06585 R06594 R06605 R06606 R06607 R06610 R06615
            R06622 R06629 R06638 R06639 R06640 R06642 R06646 R06647
            R06648 R06675 R06680 R06715 R06719 R06734 R06782 R06783
            R06784 R06785 R06786 R06787 R06792 R06831 R06832 R06843
            R06846 R06847 R06848 R06851 R06856 R06857 R06883 R06884
            R06888 R06890 R06891 R06892 R06894 R06896 R06905 R06907
            R06909 R06910 R06914 R06915 R06916 R06917 R06918 R06919
            R06926 R06927 R06928 R06930 R06931 R06935 R06936 R06937
            R06939 R06941 R06945 R06946 R06947 R06954 R06980 R06981
            R06983 R06985 R07000 R07001 R07015 R07016 R07020 R07021
            R07022 R07041 R07046 R07048 R07050 R07051 R07052 R07054
            R07055 R07056 R07058 R07060 R07066 R07068 R07075 R07079
            R07080 R07081 R07085 R07087 R07088 R07089 R07090 R07098
            R07099 R07104 R07105 R07107 R07112 R07113 R07125 R07132
            R07133 R07134 R07135 R07136 R07137 R07138 R07139 R07140
            R07141 R07142 R07143 R07144 R07145 R07146 R07147 R07148
            R07149 R07150 R07156 R07158 R07159 R07160 R07162 R07164
            R07165 R07168 R07169 R07171 R07172 R07175 R07181 R07188
            R07191 R07192 R07193 R07194 R07195 R07196 R07197 R07198
            R07199 R07200 R07201 R07202 R07203 R07204 R07205 R07206
            R07207 R07208 R07209 R07215 R07216 R07217 R07219 R07230
            R07251 R07253 R07312 R07326 R07327 R07328 R07345 R07346
            R07349 R07350 R07351 R07352 R07354 R07355 R07356 R07357
            R07358 R07359 R07365 R07369 R07370 R07371 R07372 R07373
            R07403 R07407 R07409 R07410 R07417 R07418 R07421 R07422
            R07423 R07428 R07437 R07440 R07441 R07442 R07477 R07478
            R07483 R07488 R07493 R07494 R07495 R07498 R07499 R07505
            R07506 R07507 R07509 R07605 R07618 R07658 R07665 R07666
            R07667 R07675 R07676 R07679 R07687 R07688 R07689 R07703
            R07704 R07705 R07709 R07710 R07711 R07714 R07715 R07727
            R07728 R07734 R07746 R07747 R07748 R07751 R07752 R07759
            R07761 R07763 R07765 R07776 R07777 R07778 R07779 R07781
            R07793 R07794 R07799 R07800 R07804 R07836 R07837 R07890
            R07894 R07898 R07936 R07939 R07949 R07952 R07954 R07955
            R07956 R07957 R07958 R07959 R07960 R07961 R07962 R07963
            R07964 R07965 R07966 R07967 R07968 R07969 R07970 R07971
            R07972 R07973 R07974 R07975 R07976 R07980 R07985 R07998
            R07999 R08002 R08014 R08015 R08016 R08017 R08018 R08019
            R08032 R08042 R08043 R08044 R08045 R08046 R08047 R08083
            R08084 R08085 R08086 R08087 R08094 R08096 R08100 R08101
            R08103 R08104 R08105 R08108 R08109 R08110 R08111 R08112
            R08113 R08140 R08141 R08148 R08160 R08168 R08194 R08198
            R08203 R08204 R08205 R08206 R08207 R08208 R08209 R08210
            R08214 R08215 R08226 R08240 R08266 R08267 R08270 R08271
            R08274 R08275 R08281 R08282 R08283 R08285 R08294 R08303
            R08304 R08306 R08307 R08310 R08312 R08313 R08325 R08326
            R08327 R08356 R08357 R08379 R08380 R08382 R08383 R08385
            R08390 R08391 R08392 R08408 R08433 R08492 R08494 R08499
            R08505 R08510 R08536 R08544 R08549 R08550 R08551 R08557
            R08558 R08561 R08562 R08563 R08566 R08567 R08569 R08571
            R08573 R08584 R08590 R08607 R08649 R08651 R08652 R08653
            R08655 R08656 R08659 R08663 R08664 R08665 R08666 R08670
            R08672 R08673 R08674 R08675 R08684 R08685 R08705 R08709
            R08710 R08711 R08721 R08723 R08724 R08725 R08726 R08727
            R08728 R08754 R08755 R08756 R08760 R08761 R08764 R08767
            R08775 R08790 R08795 R08815 R08846 R08851 R08852 R08853
            R08854 R08861 R08862 R08873 R08875 R08878 R08879 R08880
            R08892 R08912 R08913 R08914 R08915 R08916 R08917 R08918
            R08919 R08921 R08922 R08923 R08924 R08925 R08926 R08935
            R08943 R08945 R08954 R08955 R08957 R08958 R08959 R08960
            R08961 R08963 R08980 R09032 R09033 R09042 R09057 R09058
            R09069 R09070 R09078 R09079 R09080 R09096 R09097 R09122
            R09129 R09130 R09131 R09132 R09133 R09137 R09138 R09141
            R09148 R09159 R09160 R09162 R09165 R09183
PATHWAY     ko00190  Oxidative phosphorylation
            ko00195  Photosynthesis
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00680  Methane metabolism
            ko01100  Metabolic pathways
            ko04260  Cardiac muscle contraction
            ko04742  Taste transduction
            ko04964  Proximal tubule bicarbonate reclamation
            ko04966  Collecting duct acid secretion
            ko04970  Salivary secretion
            ko04971  Gastric acid secretion
            ko04972  Pancreatic secretion
            ko05110  Vibrio cholerae infection
            ko05120  Epithelial cell signaling in Helicobacter pylori infection
ENZYME      1.1.1.1         1.1.1.2         1.1.1.3         1.1.1.4
            1.1.1.6         1.1.1.7         1.1.1.8         1.1.1.9
            1.1.1.10        1.1.1.11        1.1.1.12        1.1.1.13
            1.1.1.14        1.1.1.15        1.1.1.16        1.1.1.17
            1.1.1.18        1.1.1.19        1.1.1.20        1.1.1.21
            1.1.1.22        1.1.1.23        1.1.1.24        1.1.1.25
            1.1.1.26        1.1.1.27        1.1.1.28        1.1.1.29
            1.1.1.30        1.1.1.31        1.1.1.32        1.1.1.33
            1.1.1.34        1.1.1.35        1.1.1.36        1.1.1.37
            1.1.1.38        1.1.1.39        1.1.1.40        1.1.1.41
            1.1.1.42        1.1.1.43        1.1.1.44        1.1.1.45
            1.1.1.46        1.1.1.47        1.1.1.48        1.1.1.49
            1.1.1.50        1.1.1.51        1.1.1.52        1.1.1.53
            1.1.1.54        1.1.1.55        1.1.1.56        1.1.1.57
            1.1.1.58        1.1.1.59        1.1.1.60        1.1.1.61
            1.1.1.62        1.1.1.63        1.1.1.64        1.1.1.65
            1.1.1.66        1.1.1.67        1.1.1.69        1.1.1.71
            1.1.1.72        1.1.1.73        1.1.1.75        1.1.1.76
            1.1.1.77        1.1.1.78        1.1.1.79        1.1.1.80
            1.1.1.81        1.1.1.82        1.1.1.83        1.1.1.84
            1.1.1.85        1.1.1.86        1.1.1.87        1.1.1.88
            1.1.1.90        1.1.1.91        1.1.1.92        1.1.1.93
            1.1.1.94        1.1.1.95        1.1.1.96        1.1.1.97
            1.1.1.98        1.1.1.99        1.1.1.100       1.1.1.101
            1.1.1.102       1.1.1.103       1.1.1.104       1.1.1.105
            1.1.1.106       1.1.1.107       1.1.1.108       1.1.1.110
            1.1.1.111       1.1.1.112       1.1.1.113       1.1.1.114
            1.1.1.115       1.1.1.116       1.1.1.117       1.1.1.118
            1.1.1.119       1.1.1.120       1.1.1.121       1.1.1.122
            1.1.1.123       1.1.1.124       1.1.1.125       1.1.1.126
            1.1.1.127       1.1.1.128       1.1.1.129       1.1.1.130
            1.1.1.131       1.1.1.132       1.1.1.133       1.1.1.134
            1.1.1.135       1.1.1.136       1.1.1.137       1.1.1.138
            1.1.1.140       1.1.1.141       1.1.1.142       1.1.1.143
            1.1.1.144       1.1.1.145       1.1.1.146       1.1.1.147
            1.1.1.148       1.1.1.149       1.1.1.150       1.1.1.151
            1.1.1.152       1.1.1.153       1.1.1.154       1.1.1.156
            1.1.1.157       1.1.1.158       1.1.1.159       1.1.1.160
            1.1.1.161       1.1.1.162       1.1.1.163       1.1.1.164
            1.1.1.165       1.1.1.166       1.1.1.167       1.1.1.168
            1.1.1.169       1.1.1.170       1.1.1.172       1.1.1.173
            1.1.1.174       1.1.1.175       1.1.1.176       1.1.1.177
            1.1.1.178       1.1.1.179       1.1.1.181       1.1.1.183
            1.1.1.184       1.1.1.185       1.1.1.186       1.1.1.187
            1.1.1.188       1.1.1.189       1.1.1.190       1.1.1.191
            1.1.1.192       1.1.1.193       1.1.1.194       1.1.1.195
            1.1.1.196       1.1.1.197       1.1.1.198       1.1.1.199
            1.1.1.200       1.1.1.201       1.1.1.202       1.1.1.203
            1.1.1.205       1.1.1.206       1.1.1.207       1.1.1.208
            1.1.1.209       1.1.1.210       1.1.1.211       1.1.1.212
            1.1.1.213       1.1.1.214       1.1.1.215       1.1.1.216
            1.1.1.217       1.1.1.218       1.1.1.219       1.1.1.220
            1.1.1.221       1.1.1.222       1.1.1.223       1.1.1.224
            1.1.1.225       1.1.1.226       1.1.1.227       1.1.1.228
            1.1.1.229       1.1.1.230       1.1.1.231       1.1.1.232
            1.1.1.233       1.1.1.234       1.1.1.235       1.1.1.236
            1.1.1.237       1.1.1.238       1.1.1.239       1.1.1.240
            1.1.1.241       1.1.1.243       1.1.1.244       1.1.1.245
            1.1.1.246       1.1.1.247       1.1.1.248       1.1.1.250
            1.1.1.251       1.1.1.252       1.1.1.254       1.1.1.255
            1.1.1.256       1.1.1.257       1.1.1.258       1.1.1.259
            1.1.1.260       1.1.1.261       1.1.1.262       1.1.1.263
            1.1.1.264       1.1.1.265       1.1.1.266       1.1.1.267
            1.1.1.268       1.1.1.269       1.1.1.270       1.1.1.271
            1.1.1.272       1.1.1.273       1.1.1.274       1.1.1.275
            1.1.1.276       1.1.1.277       1.1.1.278       1.1.1.279
            1.1.1.280       1.1.1.281       1.1.1.282       1.1.1.283
            1.1.1.284       1.1.1.285       1.1.1.286       1.1.1.287
            1.1.1.288       1.1.1.289       1.1.1.290       1.1.1.291
            1.1.1.292       1.1.1.294       1.1.1.295       1.1.1.296
            1.1.1.297       1.1.1.303       1.1.1.304       1.1.1.306
            1.1.1.-         1.1.2.2         1.1.2.3         1.1.2.4
            1.1.2.6         1.1.2.7         1.1.2.-         1.1.99.8
            1.1.-.-         1.2.1.2         1.2.1.3         1.2.1.4
            1.2.1.5         1.2.1.7         1.2.1.8         1.2.1.9
            1.2.1.10        1.2.1.11        1.2.1.12        1.2.1.13
            1.2.1.15        1.2.1.16        1.2.1.17        1.2.1.18
            1.2.1.19        1.2.1.20        1.2.1.21        1.2.1.22
            1.2.1.23        1.2.1.24        1.2.1.25        1.2.1.26
            1.2.1.27        1.2.1.28        1.2.1.29        1.2.1.30
            1.2.1.31        1.2.1.32        1.2.1.33        1.2.1.36
            1.2.1.38        1.2.1.39        1.2.1.40        1.2.1.41
            1.2.1.42        1.2.1.44        1.2.1.45        1.2.1.46
            1.2.1.47        1.2.1.48        1.2.1.49        1.2.1.50
            1.2.1.51        1.2.1.52        1.2.1.53        1.2.1.54
            1.2.1.57        1.2.1.58        1.2.1.59        1.2.1.60
            1.2.1.61        1.2.1.62        1.2.1.63        1.2.1.64
            1.2.1.65        1.2.1.67        1.2.1.68        1.2.1.69
            1.2.1.70        1.2.1.71        1.2.1.72        1.2.1.73
            1.2.1.74        1.2.1.-         1.2.2.1         1.2.2.4
            1.2.3.1         1.2.3.9         1.2.4.1         1.2.4.2
            1.2.4.-         1.2.7.1         1.2.7.2         1.2.7.3
            1.2.7.5         1.2.7.6         1.2.7.7         1.3.1.1
            1.3.1.2         1.3.1.3         1.3.1.4         1.3.1.5
            1.3.1.6         1.3.1.7         1.3.1.8         1.3.1.9
            1.3.1.10        1.3.1.11        1.3.1.12        1.3.1.13
            1.3.1.14        1.3.1.15        1.3.1.16        1.3.1.17
            1.3.1.18        1.3.1.19        1.3.1.20        1.3.1.21
            1.3.1.22        1.3.1.24        1.3.1.25        1.3.1.26
            1.3.1.27        1.3.1.28        1.3.1.29        1.3.1.30
            1.3.1.31        1.3.1.32        1.3.1.33        1.3.1.34
            1.3.1.35        1.3.1.37        1.3.1.38        1.3.1.39
            1.3.1.40        1.3.1.41        1.3.1.42        1.3.1.43
            1.3.1.44        1.3.1.45        1.3.1.46        1.3.1.47
            1.3.1.48        1.3.1.49        1.3.1.51        1.3.1.52
            1.3.1.53        1.3.1.54        1.3.1.56        1.3.1.57
            1.3.1.58        1.3.1.60        1.3.1.62        1.3.1.63
            1.3.1.64        1.3.1.65        1.3.1.66        1.3.1.67
            1.3.1.68        1.3.1.69        1.3.1.70        1.3.1.71
            1.3.1.72        1.3.1.73        1.3.1.74        1.3.1.75
            1.3.1.76        1.3.1.77        1.3.1.78        1.3.1.79
            1.3.1.80        1.3.1.82        1.3.1.83        1.3.1.-
            1.3.2.3         1.3.3.8         1.3.3.9         1.3.99.2
            1.3.99.6        1.3.99.-        1.3.-.-         1.4.1.1
            1.4.1.2         1.4.1.3         1.4.1.4         1.4.1.5
            1.4.1.7         1.4.1.8         1.4.1.9         1.4.1.10
            1.4.1.11        1.4.1.12        1.4.1.13        1.4.1.14
            1.4.1.15        1.4.1.16        1.4.1.17        1.4.1.18
            1.4.1.19        1.4.1.20        1.4.1.21        1.4.1.-
            1.4.2.1         1.4.2.-         1.4.3.21        1.4.4.2
            1.4.7.1         1.4.99.5        1.4.-.-         1.5.1.1
            1.5.1.2         1.5.1.3         1.5.1.6         1.5.1.7
            1.5.1.8         1.5.1.9         1.5.1.10        1.5.1.11
            1.5.1.12        1.5.1.16        1.5.1.17        1.5.1.18
            1.5.1.19        1.5.1.20        1.5.1.21        1.5.1.22
            1.5.1.23        1.5.1.24        1.5.1.25        1.5.1.26
            1.5.1.28        1.5.1.29        1.5.1.30        1.5.1.31
            1.5.1.32        1.5.1.33        1.5.1.34        1.5.1.-
            1.5.3.12        1.5.7.1         1.5.99.8        1.6.2.2
            1.6.2.4         1.6.2.5         1.6.2.6         1.6.3.1
            1.6.5.2         1.6.5.3         1.6.5.4         1.6.5.5
            1.6.5.6         1.6.5.7         1.6.6.9         1.6.99.1
            1.6.99.3        1.6.99.5        1.6.99.6        1.7.1.1
            1.7.1.2         1.7.1.3         1.7.1.4         1.7.1.5
            1.7.1.6         1.7.1.7         1.7.1.9         1.7.1.10
            1.7.1.11        1.7.1.12        1.7.1.13        1.7.1.-
            1.7.2.1         1.7.2.2         1.7.7.1         1.7.99.1
            1.7.99.4        1.7.99.7        1.8.1.2         1.8.1.3
            1.8.1.4         1.8.1.5         1.8.1.6         1.8.1.7
            1.8.1.8         1.8.1.9         1.8.1.10        1.8.1.11
            1.8.1.12        1.8.1.13        1.8.1.14        1.8.1.15
            1.8.1.-         1.8.2.1         1.8.7.1         1.8.99.1
            1.9.3.1         1.10.1.1        1.10.2.1        1.10.2.2
            1.11.1.1        1.11.1.2        1.11.1.6        1.11.1.8
            1.11.1.13       1.12.1.2        1.12.2.1        1.12.7.2
            1.12.98.2       1.13.11.29      1.13.11.30      1.13.11.55
            1.13.11.-       1.13.12.14      1.13.12.-       1.14.11.19
            1.14.12.1       1.14.12.3       1.14.12.4       1.14.12.5
            1.14.12.7       1.14.12.8       1.14.12.9       1.14.12.10
            1.14.12.11      1.14.12.12      1.14.12.14      1.14.12.15
            1.14.12.16      1.14.12.17      1.14.12.18      1.14.12.19
            1.14.12.20      1.14.12.-       1.14.13.1       1.14.13.2
            1.14.13.3       1.14.13.4       1.14.13.5       1.14.13.6
            1.14.13.7       1.14.13.8       1.14.13.9       1.14.13.10
            1.14.13.11      1.14.13.12      1.14.13.13      1.14.13.14
            1.14.13.15      1.14.13.16      1.14.13.17      1.14.13.18
            1.14.13.19      1.14.13.20      1.14.13.21      1.14.13.22
            1.14.13.23      1.14.13.24      1.14.13.25      1.14.13.26
            1.14.13.27      1.14.13.28      1.14.13.29      1.14.13.30
            1.14.13.31      1.14.13.32      1.14.13.33      1.14.13.34
            1.14.13.35      1.14.13.36      1.14.13.38      1.14.13.39
            1.14.13.40      1.14.13.41      1.14.13.42      1.14.13.43
            1.14.13.44      1.14.13.46      1.14.13.47      1.14.13.48
            1.14.13.49      1.14.13.50      1.14.13.51      1.14.13.52
            1.14.13.54      1.14.13.55      1.14.13.56      1.14.13.57
            1.14.13.58      1.14.13.59      1.14.13.60      1.14.13.61
            1.14.13.62      1.14.13.63      1.14.13.64      1.14.13.66
            1.14.13.67      1.14.13.68      1.14.13.69      1.14.13.70
            1.14.13.71      1.14.13.72      1.14.13.73      1.14.13.74
            1.14.13.75      1.14.13.76      1.14.13.77      1.14.13.78
            1.14.13.79      1.14.13.80      1.14.13.81      1.14.13.82
            1.14.13.83      1.14.13.84      1.14.13.85      1.14.13.86
            1.14.13.87      1.14.13.88      1.14.13.89      1.14.13.90
            1.14.13.91      1.14.13.92      1.14.13.93      1.14.13.94
            1.14.13.95      1.14.13.96      1.14.13.97      1.14.13.98
            1.14.13.99      1.14.13.100     1.14.13.101     1.14.13.102
            1.14.13.103     1.14.13.104     1.14.13.105     1.14.13.106
            1.14.13.108     1.14.13.109     1.14.13.110     1.14.13.-
            1.14.14.1       1.14.15.3       1.14.15.6       1.14.15.7
            1.14.15.-       1.14.16.-       1.14.18.1       1.14.18.2
            1.14.19.1       1.14.21.1       1.14.21.2       1.14.21.3
            1.14.21.4       1.14.21.5       1.14.21.6       1.14.21.7
            1.14.21.-       1.14.99.2       1.14.99.7       1.14.99.9
            1.14.99.10      1.14.99.31      1.14.99.32      1.14.99.34
            1.14.-.-        1.15.1.1        1.15.1.2        1.16.1.1
            1.16.1.2        1.16.1.3        1.16.1.4        1.16.1.5
            1.16.1.7        1.16.1.8        1.16.3.1        1.16.8.1
            1.17.1.1        1.17.1.2        1.17.1.3        1.17.1.4
            1.17.1.5        1.17.5.-        1.17.-.-        1.18.1.1
            1.18.1.2        1.18.1.3        1.18.1.4        1.18.6.1
            1.20.1.1        1.20.98.1       1.97.1.8        1.97.1.10
            1.97.1.11       1.97.1.-        1.-.-.-         2.1.1.1
            2.1.1.3         2.1.1.44        2.1.1.56        2.1.1.84
            2.1.1.94        2.1.1.114       2.1.1.115       2.1.1.116
            2.1.1.119       2.1.1.120       2.1.1.121       2.1.1.128
            2.1.1.130       2.1.1.140       2.1.1.-         2.1.2.10
            2.3.1.12        2.3.1.61        2.3.1.74        2.3.1.85
            2.3.1.86        2.3.1.94        2.3.1.111       2.3.1.119
            2.3.1.161       2.3.1.165       2.3.1.169       2.3.1.170
            2.4.2.1         2.4.2.2         2.4.2.21        2.4.2.30
            2.5.1.18        2.5.1.21        2.5.1.23        2.5.1.46
            2.5.1.47        2.5.1.49        2.5.1.52        2.8.1.3
            2.8.1.5         2.8.1.6         3.1.1.-         3.2.2.8
            3.2.2.10        3.5.1.73        3.5.4.9         3.5.4.27
            3.5.99.2        3.6.1.31 (C)    3.6.3.6 (C)     3.6.3.10 (C)
            3.6.3.14 (C)    3.8.1.1         3.8.1.6         3.8.1.7
            4.1.1.50        4.1.1.83        4.1.1.85        4.1.1.-
            4.1.2.30        4.2.1.104       4.2.1.-         4.3.1.4
            4.3.1.22        4.99.1.1        4.99.1.2        4.99.1.3
            4.99.1.4        5.3.3.1         6.3.2.22        6.3.3.2
            6.4.1.3         6.4.1.-         6.6.1.1         6.6.1.2
DBLINKS     PubChem: 3380
            ChEBI: 15378
ATOM        1
            1   Z   H+    0.0000    0.0000
BOND        0
///
ENTRY       C00081                      Compound
NAME        ITP;
            Inosine 5'-triphosphate;
            Inosine triphosphate;
            Inosine tripolyphosphate
FORMULA     C10H15N4O14P3
MASS        507.9798
REACTION    R00088 R00719 R00720 R00722 R00723 R00724 R00725 R00726
            R00727 R00770 R00876 R00962 R00970 R01327 R01964 R02406
            R02849 R02867 R03239
PATHWAY     ko00230  Purine metabolism
ENZYME      2.7.1.1         2.7.1.11        2.7.1.40        2.7.1.48
            2.7.4.6         3.5.4.18        3.6.1.5         3.6.1.8
            3.6.1.14        3.6.1.19        4.1.1.32        6.2.1.4
DBLINKS     CAS: 132-06-9
            PubChem: 3381
            ChEBI: 16039
            PDB-CCD: ITT
            3DMET: B01153
            NIKKAJI: J38.562J
ATOM        31
            1   N4y N    28.6360  -15.8923
            2   C8y C    27.3157  -15.4691
            3   C1y C    27.5998  -17.9139
            4   C8x C    29.4444  -14.7869
            5   C8y C    27.3157  -14.0794
            6   N5x N    26.1153  -16.1766
            7   O2x O    26.4691  -17.0800
            8   C1y C    27.1830  -19.1963
            9   N5x N    28.6422  -13.6560
            10  C8y C    26.1153  -13.3971
            11  C8x C    24.9214  -15.4691
            12  C1y C    25.3510  -17.8822
            13  C1y C    25.7869  -19.1963
            14  O1a O    27.9979  -20.3082
            15  N4x N    24.9214  -14.0794
            16  O5x O    26.1091  -12.1599
            17  C1b C    24.0560  -17.4779
            18  O1a O    25.0035  -20.3208
            19  O2b O    23.0325  -18.0845
            20  P1b P    21.6554  -18.0845
            21  O2c O    20.2783  -18.0845
            22  O1c O    21.6554  -16.5674
            23  O1c O    21.6491  -19.4554
            24  P1b P    18.9074  -18.0845
            25  O2c O    17.5303  -18.0845
            26  O1c O    18.9074  -16.5674
            27  O1c O    18.9074  -19.4554
            28  P1b P    16.1594  -18.0845
            29  O1c O    14.7823  -18.0845
            30  O1c O    16.1594  -16.5674
            31  O1c O    16.1594  -19.4554
BOND        33
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    5   9 1
            32   11  15 1
            33   12  13 1
///
ENTRY       C00082                      Compound
NAME        L-Tyrosine;
            (S)-3-(p-Hydroxyphenyl)alanine;
            (S)-2-Amino-3-(p-hydroxyphenyl)propionic acid;
            Tyrosine
FORMULA     C9H11NO3
MASS        181.0739
REMARK      Same as: D00022
COMMENT     The name "tyrosine" also means DL-tyrosine (see [CPD:C01536])
REACTION    R00031 R00728 R00729 R00730 R00731 R00732 R00733 R00734
            R00735 R00736 R00737 R00739 R01795 R01815 R02078 R02918
            R03539 R04730 R05671 R06626 R06751 R07211 R07212 R07464
            R07465 R08656 R08825
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00231  Puromycin biosynthesis
            ko00350  Tyrosine metabolism
            ko00360  Phenylalanine metabolism
            ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko00401  Novobiocin biosynthesis
            ko00460  Cyanoamino acid metabolism
            ko00730  Thiamine metabolism
            ko00940  Phenylpropanoid biosynthesis
            ko00950  Isoquinoline alkaloid biosynthesis
            ko00965  Betalain biosynthesis
            ko00966  Glucosinolate biosynthesis
            ko00970  Aminoacyl-tRNA biosynthesis
            ko01055  Biosynthesis of vancomycin group antibiotics
            map01060  Biosynthesis of plant secondary metabolites
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04916  Melanogenesis
            ko05012  Parkinson's disease
ENZYME      1.3.1.43        1.3.1.78        1.3.1.79        1.4.3.2
            1.10.3.1        1.11.1.8        1.14.13.41      1.14.16.1
            1.14.16.2       1.14.18.1       2.6.1.1         2.6.1.5
            2.6.1.9         2.6.1.57        4.1.1.25        4.1.1.28
            4.1.99.2        4.3.1.23        4.3.1.25        5.4.3.6
            6.1.1.1         6.3.2.24        6.3.2.25
DBLINKS     CAS: 60-18-4
            PubChem: 3382
            ChEBI: 17895
            KNApSAcK: C00001397
            PDB-CCD: TYR
            3DMET: B01154
            NIKKAJI: J9.173A
ATOM        13
            1   C8y C    25.0600  -15.8200
            2   C8x C    25.0600  -17.2200
            3   C8x C    23.8700  -17.9200
            4   C8y C    22.6800  -17.2200
            5   C8x C    22.6800  -15.8200
            6   C8x C    23.8700  -15.1200
            7   C1b C    26.3200  -15.1200
            8   O1a O    21.4200  -17.9900
            9   C1c C    27.5100  -15.8200
            10  C6a C    28.7000  -15.1200
            11  O6a O    29.8900  -15.8200
            12  O6a O    28.7000  -13.7200
            13  N1a N    27.5100  -17.2200
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13    9  13 1 #Up
///
ENTRY       C00083                      Compound
NAME        Malonyl-CoA;
            Malonyl coenzyme A
FORMULA     C24H38N7O19P3S
MASS        853.1156
REACTION    R00233 R00353 R00740 R00742 R00743 R00744 R00989 R01613
            R01614 R01626 R02223 R02224 R02447 R02482 R02505 R04050
            R04356 R04386 R04618 R04709 R05188 R05190 R05331 R05464
            R06448 R06458 R06459 R06480 R06481 R06482 R06483 R06510
            R06568 R06625 R06635 R06636 R06637 R06641 R06643 R06644
            R06645 R06796 R06797 R06799 R06800 R06801 R06817 R06821
            R07250 R07251 R07253 R07255 R07719 R07721 R07731 R07741
            R07754 R07757 R07758 R07884 R07885 R07886 R07910 R07938
            R07987 R07988 R07989 R08796 R08797 R08805 R08806 R09090
PATHWAY     ko00061  Fatty acid biosynthesis
            ko00253  Tetracycline biosynthesis
            ko00360  Phenylalanine metabolism
            ko00410  beta-Alanine metabolism
            ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            ko00620  Pyruvate metabolism
            ko00640  Propanoate metabolism
            ko01055  Biosynthesis of vancomycin group antibiotics
            ko01056  Biosynthesis of type II polyketide backbone
            map01060  Biosynthesis of plant secondary metabolites
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04920  Adipocytokine signaling pathway
ENZYME      1.2.1.18        1.3.1.-         2.1.3.1         2.3.1.39
            2.3.1.74        2.3.1.85        2.3.1.86        2.3.1.95
            2.3.1.112       2.3.1.113       2.3.1.114       2.3.1.115
            2.3.1.116       2.3.1.119       2.3.1.146       2.3.1.151
            2.3.1.156       2.3.1.159       2.3.1.161       2.3.1.165
            2.3.1.170       2.3.1.171       2.3.1.172       2.3.1.-
            2.8.3.3         4.1.1.9         6.4.1.2
DBLINKS     CAS: 524-14-1
            PubChem: 3383
            ChEBI: 15531
            LIPIDMAPS: LMFA07050031
            KNApSAcK: C00007260
            PDB-CCD: MLC
            3DMET: B04627
            NIKKAJI: J203.864A
ATOM        54
            1   N4y N     0.6931    3.1172
            2   C1y C     0.4207    1.3621
            3   C8y C    -0.6069    3.1172
            4   C8x C     0.7034    3.8759
            5   O2x O    -0.2000    1.8103
            6   C1y C     0.1931    0.6586
            7   C8y C    -0.6069    3.8759
            8   N5x N    -1.2655    2.7310
            9   N5x N     0.0483    4.2552
            10  C1y C    -0.8103    1.3724
            11  C1y C    -0.5724    0.6586
            12  O1a O     0.6345    0.0517
            13  C8y C    -1.2655    4.2483
            14  C8x C    -1.9172    3.1172
            15  C1b C    -1.5138    1.5931
            16  O2b O    -0.9552    0.1207
            17  N5x N    -1.9172    3.8759
            18  N1a N    -1.2690    5.0000
            19  O2b O    -2.5379    1.1103
            20  P1b P    -1.7552    0.1276
            21  P1b P    -3.7345    1.0966
            22  O1c O    -1.6965    0.8379
            23  O1c O    -2.4862    0.1069
            24  O1c O    -1.7586   -0.6276
            25  O2c O    -3.7345   -0.4897
            26  O1c O    -3.7448    1.8310
            27  O1c O    -4.4897    1.1103
            28  P1b P    -3.7310   -2.0207
            29  O2b O    -2.8966   -2.0207
            30  O1c O    -3.7448   -2.9069
            31  O1c O    -4.4276   -2.0241
            32  C1b C    -2.3034   -1.6310
            33  C1d C    -1.6517   -2.0069
            34  C1c C    -1.0035   -1.6310
            35  C1a C    -1.6655   -2.5931
            36  C1a C    -1.6655   -1.1241
            37  C5a C    -0.3552   -2.0069
            38  O1a O    -1.0035   -0.8828
            39  N1b N     0.2966   -1.6310
            40  O5a O    -0.3552   -2.7552
            41  C1b C     0.9448   -2.0069
            42  C1b C     1.5931   -1.6310
            43  C5a C     2.2448   -2.0069
            44  N1b N     2.8931   -1.6310
            45  O5a O     2.2448   -2.7552
            46  C1b C     3.5414   -2.0069
            47  C1b C     4.1931   -1.6310
            48  S2a S     4.8414   -2.0069
            49  C5a C     5.4931   -1.6310
            50  C1b C     6.1414   -2.0069
            51  O5a O     5.4931   -0.8793
            52  C6a C     6.7897   -1.6310
            53  O6a O     7.4379   -2.0069
            54  O6a O     6.7897   -0.8793
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C00084                      Compound
NAME        Acetaldehyde;
            Ethanal
FORMULA     C2H4O
MASS        44.0262
REACTION    R00025 R00224 R00228 R00326 R00710 R00711 R00746 R00747
            R00748 R00749 R00750 R00751 R00753 R00754 R00755 R00799
            R01019 R01066 R01410 R01841 R02345 R03723 R05198 R05380
            R05381 R05382 R05565 R05567 R05811 R06171 R06973 R07247
            R07772 R08195 R08196 R08516 R09127 R09156
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00360  Phenylalanine metabolism
            ko00362  Benzoate degradation via hydroxylation
            ko00440  Phosphonate and phosphinate metabolism
            ko00564  Glycerophospholipid metabolism
            ko00620  Pyruvate metabolism
            ko00621  Biphenyl degradation
            ko00622  Toluene and xylene degradation
            ko00625  Tetrachloroethene degradation
            ko00627  1,4-Dichlorobenzene degradation
            ko00628  Fluorene degradation
            ko00629  Carbazole degradation
            ko00641  3-Chloroacrylic acid degradation
            ko00642  Ethylbenzene degradation
            ko00643  Styrene degradation
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.1         1.1.1.2         1.1.1.71        1.1.2.7
            1.1.2.8         1.2.1.3         1.2.1.4         1.2.1.5
            1.2.1.10        1.2.99.3        1.2.99.6        1.7.3.1
            1.13.12.16      1.13.12.-       1.14.15.-       2.1.1.-
            2.2.1.4         2.2.1.8         3.11.1.1        4.1.1.1
            4.1.1.-         4.1.2.4         4.1.2.5         4.1.2.30
            4.1.2.33        4.1.2.36        4.1.2.42        4.1.3.39
            4.2.1.112       4.2.3.2         4.3.1.7         4.3.3.-
DBLINKS     CAS: 75-07-0
            PubChem: 3384
            ChEBI: 15343
            KNApSAcK: C00007392
            PDB-CCD: ACE MCB
            3DMET: B01155
            NIKKAJI: J2.388D
ATOM        3
            1   C1a C    21.7000  -16.7300
            2   C4a C    22.9124  -16.0300
            3   O4a O    22.9124  -14.6302
BOND        2
            1     1   2 1
            2     2   3 2
///
ENTRY       C00085                      Compound
NAME        D-Fructose 6-phosphate;
            D-Fructose 6-phosphoric acid;
            Neuberg ester
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R00756 R00758 R00760 R00761 R00762 R00763 R00764 R00765
            R00766 R00767 R00768 R00769 R00770 R00771 R00772 R00876
            R01067 R01140 R05339 R05805 R06073 R07133 R08406 R08575
            R08947 R09031
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00680  Methane metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko01100  Metabolic pathways
ENZYME      1.1.1.17        1.1.1.140       2.2.1.1         2.2.1.2
            2.4.1.14        2.4.1.246       2.6.1.16        2.7.1.1
            2.7.1.4         2.7.1.11        2.7.1.61        2.7.1.90
            2.7.1.146       3.1.3.11        3.1.3.46        3.5.99.6
            4.1.2.22        5.1.3.-         5.3.1.8         5.3.1.9
            5.3.1.27
DBLINKS     CAS: 643-13-0
            PubChem: 3385
            ChEBI: 15946
            KNApSAcK: C00007305
            3DMET: B04628
            NIKKAJI: J92.807K
ATOM        16
            1   C1y C    25.8126  -15.0611
            2   O2x O    26.9397  -14.2493
            3   C1y C    26.2622  -16.3867
            4   C1b C    24.4750  -14.6405
            5   C1z C    28.1077  -15.0902
            6   C1y C    27.6814  -16.3867
            7   O1a O    25.4504  -17.5373
            8   O2b O    23.6339  -15.7677
            9   C1b C    29.0889  -14.0856
            10  O1a O    29.3868  -15.5575
            11  O1a O    28.5049  -17.5315
            12  P1b P    22.2264  -15.7619
            13  O1a O    30.4381  -14.4361
            14  O1c O    20.8306  -15.7502
            15  O1c O    22.2907  -17.1577
            16  O1c O    22.2907  -14.3602
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Either
            9     5  10 1
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    5   6 1
///
ENTRY       C00086                      Compound
NAME        Urea;
            Carbamide
FORMULA     CH4N2O
MASS        60.0324
REMARK      Same as: D00023
REACTION    R00131 R00551 R00774 R00775 R00776 R00777 R00778 R00913
            R01157 R01418 R01566 R01589 R01990 R02422 R02458 R03250
            R03870 R05357 R05562 R07629
PATHWAY     ko00230  Purine metabolism
            ko00240  Pyrimidine metabolism
            ko00330  Arginine and proline metabolism
            ko00791  Atrazine degradation
            ko01100  Metabolic pathways
            ko02010  ABC transporters
            ko05120  Epithelial cell signaling in Helicobacter pylori infection
ENZYME      3.5.1.5         3.5.1.84        3.5.1.95        3.5.2.1
            3.5.3.1         3.5.3.2         3.5.3.3         3.5.3.4
            3.5.3.7         3.5.3.10        3.5.3.11        3.5.3.14
            3.5.3.16        3.5.3.17        3.5.3.20        3.5.3.22
            4.2.1.69        4.3.2.3         6.3.4.6
DBLINKS     CAS: 57-13-6
            PubChem: 3386
            ChEBI: 16199
            KNApSAcK: C00007314
            PDB-CCD: URE
            3DMET: B00021
            NIKKAJI: J2.322A
ATOM        4
            1   C5a C    24.8500  -19.0400
            2   N1a N    23.6383  -19.7424
            3   N1a N    26.0617  -19.7424
            4   O5a O    24.8500  -17.6411
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       C00087                      Compound
NAME        Sulfur;
            S;
            Sulfur, precipitated
FORMULA     S
MASS        31.9721
REMARK      Same as: D00024 D06526 D06527
REACTION    R00781 R00864 R01078 R03533 R04094 R05259 R07365 R07767
            R07768 R08677
PATHWAY     ko00920  Sulfur metabolism
ENZYME      1.3.1.31 (C)    1.3.5.1 (C)     1.3.99.1 (C)    1.4.1.13 (C)
            1.4.7.1 (C)     1.5.5.1 (C)     1.6.5.3 (C)     1.6.99.3 (C)
            1.7.7.2 (C)     1.8.99.3 (C)    1.12.7.2 (C)    1.13.11.18
            1.13.11.55      1.14.12.3 (C)   1.14.12.10 (C)  1.14.14.1
            1.97.1.3        2.8.1.6         2.8.1.8         3.2.1.147
            4.2.1.3 (C)
DBLINKS     CAS: 7704-34-9
            PubChem: 3387
            ChEBI: 17909
            3DMET: B04617
            NIKKAJI: J3.750H
ATOM        1
            1   S0  S     4.9583  -12.2167
BOND        0
///
ENTRY       C00088                      Compound
NAME        Nitrite
FORMULA     HNO2
MASS        47.0007
REACTION    R00025 R00280 R00783 R00784 R00785 R00787 R00789 R00790
            R00791 R00792 R00793 R00794 R00796 R00798 R00799 R00800
            R00828 R01106 R01609 R02165 R03071 R05258 R05265 R05482
            R05712 R07706 R08757
PATHWAY     ko00910  Nitrogen metabolism
            ko02020  Two-component system
ENZYME      1.7.1.1         1.7.1.2         1.7.1.3         1.7.1.4
            1.7.2.1         1.7.2.2         1.7.3.1         1.7.3.4
            1.7.3.5         1.7.7.1         1.7.7.2         1.7.99.4
            1.9.6.1         1.13.12.16      1.14.13.31      1.14.13.-
            1.14.-.-
DBLINKS     PubChem: 3388
            ChEBI: 16301
            PDB-CCD: NO2
            3DMET: B00022
            NIKKAJI: J4.496B
ATOM        3
            1   N2b N    22.0183  -16.5631
            2   O1b O    20.7469  -15.8076
            3   O3a O    23.3848  -15.7838
BOND        2
            1     1   2 1
            2     1   3 2
///
ENTRY       C00089                      Compound
NAME        Sucrose;
            Cane sugar;
            Saccharose;
            1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: D00025 D06528 D06529 D06530 D06531 D06533 G00370
REACTION    R00015 R00039 R00801 R00802 R00803 R00805 R00806 R00807
            R00808 R00809 R00810 R00811 R01103 R01823 R02120 R02411
            R04194 R05140 R07256 R08616 R08676
PATHWAY     ko00052  Galactose metabolism
            ko00500  Starch and sucrose metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
            ko02060  Phosphotransferase system (PTS)
            ko04742  Taste transduction
ENZYME      1.1.99.13       2.4.1.4         2.4.1.5         2.4.1.7
            2.4.1.9         2.4.1.10        2.4.1.13        2.4.1.82
            2.4.1.99        2.4.1.125       2.4.1.166       2.4.1.167
            2.7.1.69        3.1.3.24        3.2.1.20        3.2.1.22
            3.2.1.26        3.2.1.48        5.4.99.11
DBLINKS     CAS: 57-50-1
            PubChem: 3389
            ChEBI: 17992
            KNApSAcK: C00001151
            PDB-CCD: SUC
            3DMET: B01156
            NIKKAJI: J4.581K
ATOM        23
            1   C1z C    27.5095  -14.6890
            2   O2a O    26.4715  -15.6160
            3   O2x O    28.6757  -13.8492
            4   C1y C    27.9351  -15.9892
            5   C1b C    26.5299  -13.6918
            6   C1y C    25.2645  -16.3158
            7   C1y C    29.8012  -14.6656
            8   C1y C    29.3521  -15.9892
            9   O1a O    27.1130  -17.1263
            10  O1a O    25.2528  -14.2748
            11  O2x O    24.0400  -15.6160
            12  C1y C    25.2645  -17.7153
            13  C1b C    31.1365  -14.2457
            14  O1a O    30.1628  -17.1322
            15  C1y C    22.8387  -16.3217
            16  C1y C    24.0400  -18.4150
            17  O1a O    26.4656  -18.4150
            18  O1a O    31.9762  -15.3711
            19  C1y C    22.8387  -17.7153
            20  C1b C    21.6259  -15.6160
            21  O1a O    24.0400  -19.8145
            22  O1a O    21.6259  -18.4150
            23  O1a O    20.5586  -16.5258
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    7   8 1
            24   16  19 1
///
ENTRY       C00090                      Compound
NAME        Catechol;
            1,2-Benzenediol;
            o-Benzenediol;
            1,2-Dihydroxybenzene;
            Brenzcatechin;
            Pyrocatechol
FORMULA     C6H6O2
MASS        110.0368
REACTION    R00058 R00080 R00812 R00813 R00814 R00815 R00816 R00817
            R00818 R00821 R00822 R00823 R00825 R00827 R00828 R01033
            R05361 R07700 R07706 R07803 R08106 R08122
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00364  Fluorobenzoate degradation
            ko00626  Naphthalene and anthracene degradation
            ko00628  Fluorene degradation
            ko00629  Carbazole degradation
            ko00632  Benzoate degradation via CoA ligation
            ko01100  Metabolic pathways
ENZYME      1.1.3.14        1.3.1.19        1.3.1.20        1.3.1.25
            1.3.1.-         1.10.3.1        1.13.11.1       1.13.11.2
            1.14.12.1       1.14.12.13      1.14.13.1       1.14.13.7
            1.14.13.31      1.14.18.1       1.14.-.-        2.1.1.6
            3.7.1.8         4.1.1.46        4.1.1.63
DBLINKS     CAS: 120-80-9
            PubChem: 3390
            ChEBI: 18135
            KNApSAcK: C00002644
            PDB-CCD: CAQ
            3DMET: B00023
            NIKKAJI: J2.921A
ATOM        8
            1   C8y C    26.2540  -15.7809
            2   C8y C    25.0332  -15.0844
            3   C8x C    26.2540  -17.1873
            4   O1a O    27.4557  -15.0779
            5   C8x C    23.8316  -15.7809
            6   O1a O    25.0332  -13.6910
            7   C8x C    25.0332  -17.8966
            8   C8x C    23.8316  -17.1873
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   8 2
///
ENTRY       C00091                      Compound
NAME        Succinyl-CoA;
            Succinyl coenzyme A
FORMULA     C25H40N7O19P3S
MASS        867.1313
REACTION    R00265 R00405 R00406 R00407 R00410 R00432 R00727 R00829
            R00830 R00832 R00833 R01197 R01559 R01777 R01780 R02084
            R02407 R02570 R02956 R02990 R03154 R04365 R05587 R05588
            R06904 R06908 R08549
PATHWAY     ko00020  Citrate cycle (TCA cycle)
            ko00280  Valine, leucine and isoleucine degradation
            ko00362  Benzoate degradation via hydroxylation
            ko00624  1- and 2-Methylnaphthalene degradation
            ko00632  Benzoate degradation via CoA ligation
            ko00640  Propanoate metabolism
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.52        1.2.4.2         1.2.7.3         1.8.1.4
            2.3.1.16        2.3.1.37        2.3.1.46        2.3.1.61
            2.3.1.109       2.3.1.117       2.3.1.174       2.3.1.-
            2.8.3.2         2.8.3.5         2.8.3.6         2.8.3.7
            2.8.3.13        2.8.3.15        2.8.3.-         3.1.2.3
            5.4.99.2        6.2.1.4         6.2.1.5
DBLINKS     CAS: 604-98-8
            PubChem: 3391
            ChEBI: 15380
            KNApSAcK: C00019546
            PDB-CCD: SCA
            3DMET: B04629
            NIKKAJI: J252.493G
ATOM        55
            1   N4y N     0.4931    2.2345
            2   C1y C    -0.3552    1.6586
            3   C8y C     1.7759    2.2345
            4   C8x C     0.4931    2.9759
            5   C1y C    -0.5793    0.9724
            6   O2x O    -0.9621    2.0966
            7   C8y C     1.7759    2.9759
            8   N5x N     2.4069    1.8621
            9   N5x N     1.1345    3.3483
            10  C1y C    -1.3241    0.9724
            11  O1a O    -0.1483    0.3793
            12  C1y C    -1.5586    1.6690
            13  C8y C     2.4069    3.3414
            14  C8x C     3.0517    2.2345
            15  O2b O    -1.7517    0.3793
            16  C1b C    -2.2414    1.8862
            17  N5x N     3.0517    2.9759
            18  N1a N     2.4069    4.0724
            19  P1b P    -2.4793    0.4517
            20  O2b O    -3.2448    1.4138
            21  O1c O    -2.4207    1.1483
            22  O1c O    -3.1931    0.4345
            23  O1c O    -2.4828   -0.2828
            24  P1b P    -4.4103    1.4000
            25  O2c O    -4.4103   -0.1310
            26  O1c O    -4.4207    2.1138
            27  O1c O    -5.0966    1.3966
            28  P1b P    -4.4103   -1.7517
            29  O2b O    -3.6483   -1.7379
            30  O1c O    -4.4241   -2.6345
            31  O1c O    -5.1552   -1.7552
            32  C1b C    -3.0172   -1.3724
            33  C1d C    -2.3828   -1.7379
            34  C1c C    -1.7517   -1.3724
            35  C1a C    -2.3828   -2.4690
            36  C1a C    -2.3931   -0.9276
            37  C5a C    -1.1172   -1.7379
            38  O1a O    -1.7517   -0.6414
            39  N1b N    -0.4828   -1.3724
            40  O5a O    -1.1172   -2.4690
            41  C1b C     0.1517   -1.7379
            42  C1b C     0.7862   -1.3724
            43  C5a C     1.4172   -1.7379
            44  N1b N     2.0517   -1.3724
            45  O5a O     1.4172   -2.4690
            46  C1b C     2.6862   -1.7379
            47  C1b C     3.3207   -1.3724
            48  S2a S     3.9517   -1.7379
            49  C5a C     4.5862   -1.3724
            50  C1b C     5.2207   -1.7379
            51  O5a O     4.5862   -0.6379
            52  C1b C     5.8552   -1.3724
            53  C6a C     6.4897   -1.7379
            54  O6a O     6.4862   -2.4690
            55  O6a O     7.1207   -1.3690
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   53  55 2
            55    7   9 1
            56   10  12 1
            57   14  17 1
///
ENTRY       C00092                      Compound
NAME        D-Glucose 6-phosphate;
            Glucose 6-phosphate;
            Robison ester
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R00299 R00303 R00725 R00771 R00834 R00835 R00836 R00837
            R00838 R00839 R00850 R01139 R02168 R02185 R05767 R05804
            R06043 R06044 R06112 R06113 R06115 R06125 R07324 R08125
            R08404 R08617 R08639
PATHWAY     ko00500  Starch and sucrose metabolism
            ko00521  Streptomycin biosynthesis
            ko00524  Butirosin and neomycin biosynthesis
            ko00562  Inositol phosphate metabolism
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02020  Two-component system
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.1.1.49        1.1.1.200       2.4.1.1 (E)     2.4.1.15
            2.4.1.36        2.4.1.216       2.7.1.1         2.7.1.2
            2.7.1.61        2.7.1.63        2.7.1.142       2.7.1.147
            3.1.3.9         3.1.3.58        3.2.1.86        3.2.1.93
            3.2.1.122       3.5.-.-         4.2.3.-         5.3.1.9
            5.4.2.2         5.4.2.5         5.5.1.4
DBLINKS     CAS: 56-73-5
            PubChem: 3392
            ChEBI: 4170
            KNApSAcK: C00007306
            3DMET: B04630
            NIKKAJI: J166.116G J40.066A
ATOM        16
            1   P1b P    22.8529  -13.7402
            2   O2b O    24.2378  -13.7402
            3   O1c O    21.4679  -13.7301
            4   O1c O    22.8326  -15.1150
            5   O1c O    22.8326  -12.3554
            6   C1b C    24.7767  -15.0043
            7   C1y C    26.2017  -15.7747
            8   C1y C    26.1470  -17.1446
            9   O2x O    27.3954  -15.0747
            10  C1y C    27.4205  -17.8294
            11  O1a O    25.0386  -17.8546
            12  C1y C    28.6040  -15.7496
            13  C1y C    28.6140  -17.1294
            14  O1a O    27.4306  -19.2792
            15  O1a O    29.7924  -15.0496
            16  O1a O    29.8177  -17.8144
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Either
            15   13  16 1 #Down
            16   12  13 1
///
ENTRY       C00093                      Compound
NAME        sn-Glycerol 3-phosphate;
            Glycerophosphoric acid;
            D-Glycerol 1-phosphate;
            Glycerol-3-phosphate
FORMULA     C3H9O6P
MASS        172.0137
REACTION    R00841 R00842 R00844 R00845 R00846 R00847 R00848 R00849
            R00850 R00851 R00853 R00854 R00855 R00856 R00857 R01030
            R01193 R01470 R01801 R02027 R02617 R05328 R06872 R08657
PATHWAY     ko00561  Glycerolipid metabolism
            ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
ENZYME      1.1.1.8         1.1.1.94        1.1.1.177       1.1.3.21
            1.1.5.3         2.3.1.15        2.4.1.96        2.4.1.137
            2.4.1.213       2.7.1.30        2.7.1.142       2.7.7.39
            2.7.8.5         3.1.3.21        3.1.4.2         3.1.4.3
            3.1.4.44        3.1.4.46        3.6.1.16
DBLINKS     CAS: 17989-41-2
            PubChem: 3393
            ChEBI: 15978
            KNApSAcK: C00007288
            PDB-CCD: G3P
            3DMET: B01157
            NIKKAJI: J4.456C
ATOM        10
            1   O1a O    20.1600  -15.6100
            2   C1b C    21.3724  -16.3100
            3   C1c C    22.5849  -15.6100
            4   C1b C    23.7973  -16.3100
            5   O2b O    25.0097  -15.6100
            6   O1a O    22.5849  -14.2102
            7   P1b P    25.0097  -14.2100
            8   O1c O    25.0097  -12.8100
            9   O1c O    23.5900  -14.2100
            10  O1c O    26.3900  -14.2100
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1 #Up
            6     5   7 1
            7     7   8 1
            8     7   9 2
            9     7  10 1
///
ENTRY       C00094                      Compound
NAME        Sulfite;
            Sulfurous acid
FORMULA     H2SO3
MASS        81.9725
REACTION    R00528 R00533 R00781 R00858 R00859 R00860 R00861 R00864
            R00901 R01636 R01875 R01931 R02021 R02026 R03105 R04859
            R04861 R05072 R05294 R05320 R05651 R05717 R05775 R07176
            R07210 R07311 R07476 R07682 R07683 R07698 R07699 R07795
            R08553 R08678
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00430  Taurine and hypotaurine metabolism
            ko00920  Sulfur metabolism
            ko01100  Metabolic pathways
ENZYME      1.8.1.2         1.8.2.1         1.8.3.1         1.8.4.8
            1.8.4.9         1.8.4.10        1.8.7.1         1.8.99.1
            1.8.99.2        1.13.11.2       1.13.11.18      1.14.11.17
            1.14.12.8       1.14.12.-       1.14.14.5       1.14.99.-
            2.3.3.15        2.5.1.47        2.5.1.49        2.8.1.1
            2.8.1.2         2.8.1.3         2.8.1.5         3.13.1.1
            3.13.1.3        4.4.1.10        4.4.1.19
DBLINKS     PubChem: 3394
            ChEBI: 48854
            KNApSAcK: C00019662
            PDB-CCD: SO3
            3DMET: B00024
            NIKKAJI: J54.364K
ATOM        4
            1   S4a S    25.6303  -15.4432
            2   O1d O    26.8448  -14.7424
            3   O1d O    25.6303  -16.8387
            4   O1d O    24.4157  -14.7424
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       C00095                      Compound
NAME        D-Fructose;
            Levulose;
            Fruit sugar;
            D-arabino-Hexulose
FORMULA     C6H12O6
MASS        180.0634
REMARK
REACTION    R00307 R00760 R00801 R00803 R00806 R00865 R00866 R00867
            R00868 R00870 R00872 R00873 R00874 R00875 R00876 R00877
            R00878 R00879 R01140 R01823 R02120 R02410 R03232 R03635
            R06034 R06036 R06052 R06066 R06087 R06100 R06101 R06208
            R08406 R08407 R08548 R08651 R08676
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00052  Galactose metabolism
            ko00500  Starch and sucrose metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.1.1.11        1.1.1.14        1.1.1.15        1.1.1.67
            1.1.1.124       1.1.1.138       1.1.2.2         1.1.99.11
            1.1.99.28       2.4.1.4         2.4.1.5         2.4.1.7
            2.4.1.13        2.4.1.125       2.7.1.1         2.7.1.3
            2.7.1.4         2.7.1.61        2.7.1.69        3.1.3.68
            3.1.3.-         3.2.1.20        3.2.1.26        3.2.1.48
            3.2.1.80        5.3.1.5         5.3.1.7
DBLINKS     CAS: 57-48-7
            PubChem: 3395
            ChEBI: 15824
            KNApSAcK: C00001117
            3DMET: B04631
            NIKKAJI: J4.580B
ATOM        12
            1   C1z C    23.3627  -14.9099
            2   C1y C    22.9367  -16.2051
            3   O2x O    22.2017  -14.0699
            4   C1b C    24.3427  -13.9064
            5   O1a O    24.6461  -15.3767
            6   C1y C    21.5250  -16.2051
            7   O1a O    23.7592  -17.3485
            8   C1y C    21.0699  -14.8808
            9   O1a O    25.6204  -14.4957
            10  O1a O    20.7082  -17.3544
            11  C1b C    19.7338  -14.4607
            12  O1a O    18.8938  -15.5866
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11   11  12 1
            12    6   8 1
///
ENTRY       C00096                      Compound
NAME        GDP-mannose;
            GDP-D-mannose
FORMULA     C16H25N5O16P2
MASS        605.0772
REMARK      Same as: G10614
REACTION    R00880 R00881 R00883 R00885 R00887 R00888 R00889 R00890
            R01009 R03768 R03769 R03829 R03924 R04082 R04331 R04502
            R05002 R05768 R07257 R07672 R08858 R08947
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00053  Ascorbate and aldarate metabolism
            ko00510  N-Glycan biosynthesis
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.132       2.4.1.32        2.4.1.48        2.4.1.54
            2.4.1.83        2.4.1.110       2.4.1.132       2.4.1.142
            2.4.1.217       2.4.1.246       2.4.1.-         2.7.7.13
            2.7.7.22        2.7.8.9         3.6.1.21        3.6.1.-
            4.2.1.47        5.1.3.18
DBLINKS     CAS: 3123-67-9
            PubChem: 3396
            ChEBI: 15820
            KNApSAcK: C00007246
            PDB-CCD: GDD
            3DMET: B01158
            NIKKAJI: J247.698C
ATOM        39
            1   N4y N    33.1804  -14.2317
            2   C8y C    31.8730  -13.8127
            3   C1y C    33.1741  -16.9403
            4   C8x C    33.9812  -13.1369
            5   C8y C    31.8730  -12.4427
            6   N5x N    30.6845  -14.5132
            7   O2x O    32.0481  -16.1270
            8   C1y C    32.7612  -18.2227
            9   N5x N    33.1866  -12.0173
            10  C8y C    30.6845  -11.7607
            11  C8y C    29.5022  -13.8127
            12  C1y C    30.9535  -16.9216
            13  C1y C    31.3976  -18.2227
            14  O1a O    33.5683  -19.3175
            15  N4x N    29.5022  -12.4427
            16  O5x O    30.6783  -10.3971
            17  N1a N    28.3200  -14.4882
            18  C1b C    29.6586  -16.5087
            19  O1a O    30.6157  -19.3298
            20  O2b O    28.4764  -17.1779
            21  P1b P    27.1127  -17.1779
            22  O2c O    25.7552  -17.1779
            23  O1c O    27.1002  -18.6856
            24  O1c O    27.0552  -15.8207
            25  P1b P    24.3916  -17.1779
            26  O2b O    23.0341  -17.1843
            27  O1c O    24.3791  -18.5855
            28  O1c O    24.3341  -15.8207
            29  C1y C    21.8519  -17.8599
            30  O2x O    20.6695  -17.1843
            31  C1y C    21.8519  -19.2173
            32  C1y C    19.4873  -17.8599
            33  C1y C    20.6695  -19.9054
            34  O1a O    23.0341  -19.9054
            35  C1y C    19.4873  -19.2173
            36  C1b C    18.3237  -17.1843
            37  O1a O    20.6695  -21.3329
            38  O1a O    18.3237  -19.9054
            39  O1a O    17.2792  -18.0599
BOND        42
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   32  36 1 #Up
            36   33  37 1 #Up
            37   35  38 1 #Down
            38   36  39 1
            39    5   9 1
            40   11  15 1
            41   12  13 1
            42   33  35 1
///
ENTRY       C00097                      Compound
NAME        L-Cysteine;
            L-2-Amino-3-mercaptopropionic acid
FORMULA     C3H7NO2S
MASS        121.0197
REMARK      Same as: D00026
REACTION    R00782 R00891 R00892 R00893 R00894 R00895 R00896 R00897
            R00899 R00900 R00901 R00903 R01001 R01113 R02409 R02508
            R02743 R03217 R03260 R03524 R03650 R03923 R04230 R04231
            R04859 R04870 R07274 R07360 R07460 R08168 R08608 R08632
            R08653 R08659 R08666 R08685 R08848
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00270  Cysteine and methionine metabolism
            ko00311  Penicillin and cephalosporin biosynthesis
            ko00430  Taurine and hypotaurine metabolism
            ko00480  Glutathione metabolism
            ko00730  Thiamine metabolism
            ko00770  Pantothenate and CoA biosynthesis
            ko00920  Sulfur metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
ENZYME      1.8.1.6         1.8.1.9         1.8.1.10        1.8.3.5
            1.8.4.3         1.8.4.4         1.13.11.20      1.14.-.-
            2.3.2.4         2.5.1.47        2.5.1.48        2.5.1.49
            2.5.1.65        2.6.1.1         2.6.1.3         2.8.1.4
            2.8.1.7         3.4.11.1        3.4.11.2        3.4.11.23
            3.4.13.3        4.2.1.22        4.4.1.1         4.4.1.8
            4.4.1.9         4.4.1.10        5.1.1.10        6.1.1.16
            6.3.2.2         6.3.2.5         6.3.2.26
DBLINKS     CAS: 52-90-4
            PubChem: 3397
            ChEBI: 17561
            KNApSAcK: C00001351
            PDB-CCD: CYS
            3DMET: B01159
            NIKKAJI: J9.167G
ATOM        7
            1   C1c C    24.5141  -15.4370
            2   C6a C    23.3459  -14.6895
            3   C1b C    25.7289  -14.7361
            4   N1a N    24.5609  -16.8388
            5   O6a O    22.1311  -15.3436
            6   O6a O    23.3459  -13.2877
            7   S1a S    26.9438  -15.4838
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C00098                      Compound
NAME        Oligopeptide
FORMULA     C2H4NO2R(C2H2NOR)n
DBLINKS     PubChem: 3398
ATOM        11
            1   N1a N    18.6200  -15.7500
            2   C1c C    19.8324  -15.0500
            3   C5a C    21.0449  -15.7500
            4   N1b N    22.2573  -15.0500
            5   C1c C    23.4697  -15.7500
            6   C6a C    24.6822  -15.0500
            7   O6a O    25.8946  -15.7500
            8   O5a O    21.0449  -17.1498
            9   O6a O    24.6822  -13.6503
            10  R   R    19.8324  -13.6502
            11  R   R    23.4697  -17.1499
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     3   8 2
            8     6   9 2
            9     2  10 1
            10    5  11 1
BRACKET     1    20.6500  -16.2400   20.6500  -14.4900
            1    23.8000  -14.3500   23.8000  -16.3100
            1  n
  ORIGINAL  1    3   4   5   8  11
  REPEAT    1
///
ENTRY       C00099                      Compound
NAME        beta-Alanine;
            3-Aminopropionic acid;
            3-Aminopropanoate
FORMULA     C3H7NO2
MASS        89.0477
REMARK      Same as: D07561
REACTION    R00489 R00904 R00905 R00906 R00907 R00908 R00909 R00910
            R00911 R00912 R00913 R00914 R00915 R00916 R00917 R01164
            R01166 R02473 R02474 R02741 R03286 R03288 R03935
PATHWAY     ko00240  Pyrimidine metabolism
            ko00410  beta-Alanine metabolism
            ko00640  Propanoate metabolism
            ko00770  Pantothenate and CoA biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      1.2.1.3         1.2.1.19        1.5.1.26        2.6.1.18
            2.6.1.19        2.6.1.55        2.8.3.-         3.4.13.3
            3.4.13.4        3.4.13.5        3.4.13.20       3.5.1.6
            3.5.1.21        3.5.1.22        3.5.3.17        4.1.1.11
            4.1.1.15        6.3.2.1         6.3.2.11        6.3.2.23
DBLINKS     CAS: 107-95-9
            PubChem: 3399
            ChEBI: 16958
            KNApSAcK: C00001333
            3DMET: B00025
            NIKKAJI: J4.070C
ATOM        6
            1   C1b C    25.6778  -16.8919
            2   C6a C    24.4732  -16.1936
            3   C1b C    26.8940  -16.1936
            4   O6a O    23.2571  -16.8978
            5   O6a O    24.4732  -14.7912
            6   N1a N    28.1045  -16.8919
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       C00100                      Compound
NAME        Propanoyl-CoA;
            Propionyl-CoA;
            Propionyl coenzyme A
FORMULA     C24H40N7O17P3S
MASS        823.1414
REACTION    R00918 R00919 R00920 R00921 R00922 R00923 R00924 R00925
            R00926 R00927 R00928 R00930 R00931 R00932 R00934 R00935
            R01199 R01449 R01859 R03719 R04432 R04546 R04811 R05330
            R05373 R06414 R06448 R06458 R06459 R06636 R06644 R06987
            R08649 R09097
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko00410  beta-Alanine metabolism
            ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            ko00561  Glycerolipid metabolism
            ko00640  Propanoate metabolism
            ko00660  C5-Branched dibasic acid metabolism
            ko01056  Biosynthesis of type II polyketide backbone
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.27        1.2.7.1         1.2.7.2         1.3.1.-
            1.3.99.3        2.1.3.1         2.3.1.8         2.3.1.9
            2.3.1.16        2.3.1.54        2.3.1.94        2.3.1.154
            2.3.1.176       2.3.1.-         2.3.3.5         2.3.3.11
            2.8.3.1         4.1.1.9         4.1.1.41        4.1.3.24
            6.2.1.1         6.2.1.13        6.2.1.17        6.4.1.3
DBLINKS     CAS: 317-66-8
            PubChem: 3400
            ChEBI: 15539
            3DMET: B04632
            NIKKAJI: J1.695.704F
ATOM        52
            1   N4y N     0.9690    3.0621
            2   C1y C     0.6931    1.3069
            3   C8y C    -0.3345    3.0621
            4   C8x C     0.9793    3.8172
            5   O2x O     0.0759    1.7552
            6   C1y C     0.4690    0.6034
            7   C8y C    -0.3345    3.8172
            8   N5x N    -0.9931    2.6759
            9   N5x N     0.3207    4.2000
            10  C1y C    -0.5379    1.3172
            11  C1y C    -0.2966    0.6034
            12  O1a O     0.9103   -0.0034
            13  C8y C    -0.9931    4.1931
            14  C8x C    -1.6414    3.0621
            15  C1b C    -1.2379    1.5379
            16  O2b O    -0.6828    0.0655
            17  N5x N    -1.6414    3.8172
            18  N1a N    -0.9931    4.9448
            19  O2b O    -2.2655    1.0552
            20  P1b P    -1.4793    0.0690
            21  P1b P    -3.4621    1.0414
            22  O1c O    -1.4241    0.7828
            23  O1c O    -2.2138    0.0517
            24  O1c O    -1.4862   -0.6828
            25  O2c O    -3.4621   -0.5483
            26  O1c O    -3.4724    1.7724
            27  O1c O    -4.2138    1.0552
            28  P1b P    -3.4552   -2.0759
            29  O2b O    -2.6207   -2.0759
            30  O1c O    -3.4690   -2.9621
            31  O1c O    -4.1517   -2.0793
            32  C1b C    -2.0276   -1.6862
            33  C1d C    -1.3793   -2.0621
            34  C1c C    -0.7310   -1.6862
            35  C1a C    -1.3931   -2.6483
            36  C1a C    -1.3897   -1.1793
            37  C5a C    -0.0793   -2.0621
            38  O1a O    -0.7310   -0.9379
            39  N1b N     0.5690   -1.6862
            40  O5a O    -0.0793   -2.8103
            41  C1b C     1.2172   -2.0621
            42  C1b C     1.8690   -1.6862
            43  C5a C     2.5172   -2.0621
            44  N1b N     3.1655   -1.6862
            45  O5a O     2.5172   -2.8103
            46  C1b C     3.8172   -2.0621
            47  C1b C     4.4655   -1.6862
            48  S2a S     5.1172   -2.0621
            49  C5a C     5.7655   -1.6862
            50  C1b C     6.4138   -2.0621
            51  O5a O     5.7655   -0.9345
            52  C1a C     7.0655   -1.6862
BOND        54
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52    7   9 1
            53   10  11 1
            54   14  17 1
///
ENTRY       C00101                      Compound
NAME        Tetrahydrofolate;
            5,6,7,8-Tetrahydrofolate;
            Tetrahydrofolic acid;
            THF;
            (6S)-Tetrahydrofolate;
            (6S)-Tetrahydrofolic acid;
            (6S)-THFA
FORMULA     C19H23N7O6
MASS        445.171
REACTION    R00936 R00937 R00939 R00940 R00941 R00942 R00943 R00944
            R00945 R00946 R01221 R01225 R01226 R01669 R02287 R02289
            R02573 R02729 R02912 R03189 R03704 R03940 R04125 R04242
            R04325 R04326 R04560 R06613 R07660 R08701 R09093
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00670  One carbon pool by folate
            ko00680  Methane metabolism
            ko00790  Folate biosynthesis
            ko00970  Aminoacyl-tRNA biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.4.4.2         1.5.1.3         1.5.1.6         1.8.1.4
            2.1.1.13        2.1.1.19        2.1.1.74        2.1.1.148
            2.1.1.-         2.1.2.1         2.1.2.2         2.1.2.3
            2.1.2.4         2.1.2.5         2.1.2.7         2.1.2.8
            2.1.2.9         2.1.2.10        2.1.2.11        2.1.2.-
            3.4.19.9        3.5.1.10        6.3.2.17        6.3.4.3
DBLINKS     CAS: 135-16-0
            PubChem: 3401
            ChEBI: 15635
            KNApSAcK: C00007249
            PDB-CCD: THG THL
            3DMET: B04633
            NIKKAJI: J184.393A
ATOM        32
            1   N4x N    11.4800  -16.5900
            2   C8y C    11.4800  -17.9900
            3   N5x N    12.6700  -18.6900
            4   C8y C    13.9300  -17.9900
            5   C8y C    13.9300  -16.5900
            6   C8y C    12.6700  -15.8900
            7   N1x N    15.1200  -18.6900
            8   C1x C    16.3100  -17.9900
            9   C1y C    16.3100  -16.5900
            10  N1x N    15.1200  -15.8900
            11  O5x O    12.6700  -14.4900
            12  N1a N    10.2647  -18.6851
            13  C1b C    17.5224  -15.8900
            14  N1b N    18.7349  -16.5900
            15  C8y C    19.9473  -15.8900
            16  C8x C    21.1618  -16.5912
            17  C8x C    22.3742  -15.8912
            18  C8y C    22.3742  -14.4912
            19  C8x C    21.1597  -13.7900
            20  C8x C    19.9473  -14.4900
            21  C5a C    23.6124  -13.7900
            22  N1b N    24.8249  -14.4900
            23  O5a O    23.6183  -12.3903
            24  C1c C    26.0560  -13.7790
            25  C1b C    27.2612  -14.4747
            26  C1b C    28.4435  -13.7919
            27  C6a C    29.6375  -14.4812
            28  O6a O    30.8254  -13.7952
            29  O6a O    29.6377  -15.8897
            30  C6a C    26.0557  -12.3901
            31  O6a O    24.8314  -11.6834
            32  O6a O    27.2562  -11.6966
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    6  11 2
            13    2  12 1
            14    9  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 2
            32   24  30 1 #Down
            33   30  31 2
            34   30  32 1
///
ENTRY       C00102                      Compound
NAME        2,6-Dichloroindophenol;
            2,6-Dichlorophenolindophenol;
            DCIP
FORMULA     C12H7Cl2NO2
MASS        266.9854
DBLINKS     CAS: 956-48-9
            PubChem: 3402
            ChEBI: 945
            NIKKAJI: J227.502C
ATOM        17
            1   C2y C    20.9256  -17.5941
            2   N2b N    22.1288  -18.2853
            3   C2x C    19.7029  -18.3109
            4   C2x C    20.9256  -16.1923
            5   C8y C    23.3386  -17.5941
            6   C2y C    18.4933  -17.5941
            7   C2y C    19.7029  -15.4947
            8   C8x C    23.3386  -16.1923
            9   C8x C    24.5418  -18.3109
            10  C5x C    18.4933  -16.1923
            11  X   Cl   17.2899  -18.2853
            12  X   Cl   19.6966  -14.1694
            13  C8x C    24.5418  -15.4947
            14  C8x C    25.7645  -17.5941
            15  O5x O    17.2899  -15.4947
            16  C8y C    25.7645  -16.1923
            17  O1a O    26.9677  -15.4882
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 2
            15   13  16 2
            16   16  17 1
            17    7  10 1
            18   14  16 1
///
ENTRY       C00103                      Compound
NAME        D-Glucose 1-phosphate;
            alpha-D-Glucose 1-phosphate;
            Cori ester;
            D-Glucose alpha-1-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R00016 R00287 R00289 R00304 R00550 R00803 R00947 R00948
            R00949 R00951 R00952 R00953 R00954 R00955 R00956 R00957
            R00959 R00960 R01233 R01660 R01821 R02111 R02328 R02888
            R03116 R04180 R05512 R06018 R06022 R06034 R06050 R06056
            R06058 R06061 R06185 R07265 R08514 R08515 R08639
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00040  Pentose and glucuronate interconversions
            ko00052  Galactose metabolism
            ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko00521  Streptomycin biosynthesis
            ko00523  Polyketide sugar unit biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.1         2.4.1.7         2.4.1.20        2.4.1.30
            2.4.1.31        2.4.1.49        2.4.1.97        2.4.1.139
            2.4.1.231       2.7.1.10        2.7.1.41        2.7.1.42
            2.7.1.62        2.7.1.106       2.7.7.9         2.7.7.12
            2.7.7.24        2.7.7.27        2.7.7.33        2.7.7.34
            2.7.7.36        3.1.3.10        3.1.4.51        3.6.1.8
            3.6.1.9         3.6.1.21        3.6.1.45        5.4.2.2
            5.4.2.5
DBLINKS     CAS: 59-56-3
            PubChem: 3403
            ChEBI: 16077
            KNApSAcK: C00007482
            PDB-CCD: G1P
            3DMET: B04634
            NIKKAJI: J40.065C
ATOM        16
            1   C1y C    27.5537  -20.7108
            2   O2x O    26.3419  -20.0219
            3   C1y C    27.5537  -22.0950
            4   O2b O    28.7529  -20.0219
            5   C1y C    25.1362  -20.7108
            6   C1y C    26.3419  -22.7966
            7   O1a O    28.7529  -22.7966
            8   P1b P    30.1371  -20.0154
            9   C1y C    25.1362  -22.0950
            10  C1b C    23.9499  -20.0219
            11  O1a O    26.3419  -24.2499
            12  O1c O    30.1371  -18.5618
            13  O1c O    30.1371  -21.4752
            14  O1c O    31.5276  -20.0154
            15  O1a O    23.9499  -22.7966
            16  O1a O    22.8846  -20.9147
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16    6   9 1
///
ENTRY       C00104                      Compound
NAME        IDP;
            Inosine 5'-diphosphate;
            Inosine diphosphate
FORMULA     C10H14N4O11P2
MASS        428.0134
REACTION    R00123 R00719 R00722 R00724 R00725 R00726 R00727 R00770
            R00876 R00961 R00962 R00970 R01327 R01964 R02406 R02849
            R02867 R03239
PATHWAY     ko00230  Purine metabolism
ENZYME      2.7.1.1         2.7.1.11        2.7.1.40        2.7.1.48
            2.7.4.6         3.5.4.7         3.6.1.5         3.6.1.6
            4.1.1.32        6.2.1.4
DBLINKS     CAS: 86-04-4
            PubChem: 3404
            ChEBI: 17808
            PDB-CCD: IDP
            3DMET: B01160
            NIKKAJI: J38.561A
ATOM        27
            1   N4y N    27.2982  -15.9000
            2   C8y C    25.9809  -15.4840
            3   C1y C    26.2646  -17.9169
            4   C8x C    28.1049  -14.7971
            5   C8y C    25.9809  -14.0975
            6   N5x N    24.7771  -16.1837
            7   O2x O    25.1365  -17.0913
            8   C1y C    25.8486  -19.1964
            9   N5x N    27.2982  -13.6689
            10  C8y C    24.7771  -13.4106
            11  C8x C    23.5922  -15.4840
            12  C1y C    24.0208  -17.8917
            13  C1y C    24.4556  -19.1964
            14  O1a O    26.6616  -20.3056
            15  N4x N    23.5922  -14.0975
            16  O5x O    24.7771  -12.1829
            17  C1b C    22.7288  -17.4883
            18  O1a O    23.6679  -20.3245
            19  O2b O    21.7078  -18.0933
            20  P1b P    20.3339  -18.0871
            21  O2c O    18.9600  -18.0871
            22  O1c O    20.3339  -16.5794
            23  O1c O    20.3213  -19.4610
            24  P1b P    17.5922  -18.0871
            25  O1c O    16.2183  -18.0871
            26  O1c O    17.5922  -16.5794
            27  O1c O    17.5922  -19.4610
BOND        29
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27    5   9 1
            28   11  15 1
            29   12  13 1
///
ENTRY       C00105                      Compound
NAME        UMP;
            Uridylic acid;
            Uridine monophosphate;
            Uridine 5'-monophosphate;
            5'Uridylic acid
FORMULA     C9H13N2O9P
MASS        324.0359
REMARK
REACTION    R00155 R00158 R00287 R00504 R00662 R00963 R00964 R00965
            R00966 R00967 R00968 R00969 R00970 R01007 R01535 R01549
            R01880 R02097 R02327 R02332 R03986 R04179 R04291 R04549
            R05629 R05630 R05969 R08856
PATHWAY     ko00240  Pyrimidine metabolism
            ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.4.2.9         2.7.1.48        2.7.4.4         2.7.4.14
            2.7.4.22        2.7.8.6         2.7.8.13        2.7.8.15
            2.7.8.17        2.7.8.18        2.7.8.19        2.7.8.-
            3.1.3.5         3.6.1.5         3.6.1.6         3.6.1.8
            3.6.1.9         3.6.1.17        3.6.1.19        3.6.1.45
            3.6.1.-         4.1.1.23
DBLINKS     CAS: 58-97-9
            PubChem: 3405
            ChEBI: 16695
            KNApSAcK: C00007311
            PDB-CCD: U U5P
            3DMET: B01161
            NIKKAJI: J4.594B
ATOM        21
            1   C1y C    24.9205  -16.8057
            2   N4y N    26.4000  -16.2109
            3   O2x O    23.8290  -16.0062
            4   C1y C    24.5060  -18.1773
            5   C8y C    27.6275  -16.8955
            6   C8x C    26.3884  -14.8087
            7   C1y C    22.6853  -16.8408
            8   C1y C    23.1053  -18.1773
            9   O1a O    25.3289  -19.3036
            10  N4x N    28.8421  -16.1722
            11  O5x O    27.6549  -18.2881
            12  C8x C    27.5860  -14.0894
            13  C1b C    21.3547  -16.4088
            14  O1a O    22.2767  -19.2977
            15  C8y C    28.8250  -14.7714
            16  O2b O    20.3624  -17.3835
            17  O5x O    30.0295  -14.0565
            18  P1b P    18.9676  -17.3835
            19  O1c O    18.9560  -18.7783
            20  O1c O    17.5670  -17.3835
            21  O1c O    18.9560  -15.9888
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    7   8 1
            22   12  15 1
///
ENTRY       C00106                      Compound
NAME        Uracil
FORMULA     C4H4N2O2
MASS        112.0273
REMARK      Same as: D00027
REACTION    R00966 R00973 R00974 R00975 R00976 R00977 R00978 R01055
            R01080 R01876 R02484 R02486 R03131
PATHWAY     ko00240  Pyrimidine metabolism
            ko00410  beta-Alanine metabolism
            ko00770  Pantothenate and CoA biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.1         1.3.1.2         1.3.3.7         1.14.11.10
            1.17.99.4       2.4.2.1         2.4.2.3         2.4.2.4
            2.4.2.9         2.4.2.23        2.5.1.53        3.2.2.3
            3.5.4.1         4.1.1.66        4.2.1.70
DBLINKS     CAS: 66-22-8
            PubChem: 3406
            ChEBI: 17568
            KNApSAcK: C00001513
            PDB-CCD: URA
            3DMET: B00026
            NIKKAJI: J4.842I
ATOM        8
            1   N4x N    25.4793  -18.6495
            2   C8y C    24.2610  -17.9559
            3   C8y C    25.4793  -20.0543
            4   C8x C    23.0602  -18.6554
            5   O5x O    24.2610  -16.5568
            6   N4x N    24.2726  -20.7598
            7   O5x O    26.6977  -20.7481
            8   C8x C    23.0602  -20.0603
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     6   8 1
///
ENTRY       C00107                      Compound
NAME        Dipeptide
FORMULA     C4H6N2O3R2
PATHWAY     ko02010  ABC transporters
            ko02030  Bacterial chemotaxis
DBLINKS     PubChem: 3407
            ChEBI: 46761
ATOM        11
            1   N1a N    21.2805  -21.4904
            2   C1c C    22.4929  -20.7904
            3   C5a C    23.7055  -21.4904
            4   N1b N    24.9179  -20.7904
            5   C1c C    26.1303  -21.4904
            6   C6a C    27.3429  -20.7904
            7   O6a O    28.5553  -21.4904
            8   O6a O    27.3429  -19.3907
            9   O5a O    23.7055  -22.8903
            10  R   R    26.1303  -22.8904
            11  R   R    22.4929  -19.3906
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     3   9 2
            9     5  10 1
            10    2  11 1
///
ENTRY       C00108                      Compound
NAME        Anthranilate;
            Anthranilic acid;
            o-Aminobenzoic acid;
            Vitamin L1;
            2-Aminobenzoate
FORMULA     C7H7NO2
MASS        137.0477
REACTION    R00823 R00825 R00979 R00980 R00982 R00983 R00984 R00985
            R00986 R00987 R00988 R00989 R00990 R00991 R01073 R01816
            R02453 R05365 R07734 R08473 R08477
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00380  Tryptophan metabolism
            ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko00629  Carbazole degradation
            ko00632  Benzoate degradation via CoA ligation
            ko01058  Acridone alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            map07110  Benzoic acid family
ENZYME      1.4.-.-         1.13.11.23      1.14.12.1       1.14.13.35
            1.14.16.3       2.1.1.111       2.3.1.113       2.3.1.144
            2.4.2.18        2.7.7.55        3.5.1.9         3.7.1.3
            3.7.1.-         4.1.1.24        4.1.3.27        6.2.1.32
DBLINKS     CAS: 118-92-3
            PubChem: 3408
            ChEBI: 30754
            KNApSAcK: C00007382
            PDB-CCD: BE2
            3DMET: B00027
            NIKKAJI: J2.912B
ATOM        10
            1   C8y C    25.0268  -15.4618
            2   C8y C    26.2496  -16.1598
            3   C8x C    23.8231  -16.1598
            4   C6a C    25.0903  -14.0726
            5   C8x C    26.2496  -17.5683
            6   N1a N    27.4533  -15.4618
            7   C8x C    23.8231  -17.5683
            8   O6a O    26.2303  -13.3747
            9   O6a O    23.8102  -13.3810
            10  C8x C    25.0268  -18.2790
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  10 2
///
ENTRY       C00109                      Compound
NAME        2-Oxobutanoate;
            2-Ketobutyric acid;
            2-Oxobutyric acid;
            2-Oxobutyrate;
            2-Oxobutanoic acid;
            alpha-Ketobutyric acid;
            alpha-Ketobutyrate
FORMULA     C4H6O3
MASS        102.0317
REMARK
REACTION    R00654 R00993 R00994 R00995 R00996 R00997 R00998 R00999
            R01000 R01001 R01199 R01283 R04673 R04770 R04930 R05840
            R06987 R08637 R08648
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00270  Cysteine and methionine metabolism
            ko00290  Valine, leucine and isoleucine biosynthesis
            ko00640  Propanoate metabolism
            ko00660  C5-Branched dibasic acid metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.27        1.1.1.85        1.2.3.-         1.2.7.1
            1.2.7.2         2.2.1.6         2.3.1.54        2.3.3.6
            2.5.1.48        3.5.99.7        4.1.1.3         4.2.1.49 (C)
            4.3.1.19        4.4.1.1         4.4.1.2         4.4.1.11
DBLINKS     CAS: 600-18-0
            PubChem: 3409
            ChEBI: 30831
            LipidBank: DFA0386
            KNApSAcK: C00019675
            PDB-CCD: 2KT
            3DMET: B00028
            NIKKAJI: J2.726J
ATOM        7
            1   C5a C    22.1561  -16.5428
            2   C6a C    23.3734  -15.8406
            3   C1b C    20.9451  -15.8406
            4   O5a O    22.2196  -18.0740
            5   O6a O    24.5844  -16.5428
            6   O6a O    23.3671  -14.5065
            7   C1a C    19.7342  -16.5428
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C00110                      Compound
NAME        Dolichyl phosphate;
            Dolichol phosphate
FORMULA     C20H37O4P(C5H8)n
REMARK      Same as: G10622
REACTION    R01003 R01004 R01005 R01006 R01007 R01008 R01009 R01018
            R01328 R01472 R02186 R03356 R04072 R04272 R05010 R05969
PATHWAY     ko00510  N-Glycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.4.1.83        2.4.1.109       2.4.1.117       2.4.1.153
            2.4.2.32        2.4.2.33        2.7.1.108       2.7.4.20
            2.7.8.15        3.1.3.51        3.1.4.48        3.1.4.49
            3.6.1.43        3.6.1.44
DBLINKS     PubChem: 3410
            ChEBI: 16214
            LipidBank: IIP0067 IIP0068 IIP0069 IIP0070 IIP0071 IIP0072 IIP0109
ATOM        30
            1   C1b C    38.5700  -14.9800
            2   C1b C    37.5200  -15.6800
            3   C2c C    36.2600  -14.9800
            4   C1a C    36.2600  -13.5800
            5   C1b C    35.0700  -17.0800
            6   C2b C    35.0700  -15.6800
            7   C1b C    34.0200  -17.7100
            8   C1c C    32.7600  -17.0100
            9   C1a C    32.7600  -15.6100
            10  C1b C    31.5700  -19.1100
            11  C1b C    31.5700  -17.7100
            12  O2b O    30.3100  -19.9500
            13  P1b P    28.8400  -19.9500
            14  O1c O    27.3700  -19.9500
            15  O1c O    28.8400  -18.4800
            16  O1c O    28.8400  -21.4200
            17  C1a C    52.2900  -15.6800
            18  C2c C    51.0300  -14.9800
            19  C2b C    49.7700  -15.6800
            20  C1a C    51.0300  -13.5800
            21  C1b C    48.5100  -14.9800
            22  C1b C    47.3200  -15.6800
            23  C2c C    46.0600  -14.9800
            24  C2b C    44.8000  -15.6800
            25  C1a C    46.0600  -13.5800
            26  C1b C    43.5400  -14.9800
            27  C1b C    42.3500  -15.6800
            28  C2c C    41.0900  -14.9800
            29  C2b C    39.8300  -15.6800
            30  C1a C    41.0900  -13.5800
BOND        29
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   21  22 1
            17   22  23 1
            18   23  24 2
            19   23  25 1
            20   24  26 1
            21   19  21 1
            22   17  18 1
            23   18  19 2
            24   26  27 1
            25   27  28 1
            26   28  29 2
            27   28  30 1
            28   29   1 1
            29   18  20 1
BRACKET     1    34.7900  -18.2000   34.7900  -12.9500
            1    37.8000  -12.9500   37.8000  -18.2000
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C00111                      Compound
NAME        Glycerone phosphate;
            Dihydroxyacetone phosphate
FORMULA     C3H7O6P
MASS        169.998
REACTION    R00842 R00844 R00846 R00848 R00849 R01010 R01011 R01012
            R01013 R01014 R01015 R01016 R01068 R01069 R01070 R01785
            R01829 R02262 R02263 R02568 R04292 R05378 R05679 R05680
            R08650 R08657
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00040  Pentose and glucuronate interconversions
            ko00051  Fructose and mannose metabolism
            ko00052  Galactose metabolism
            ko00561  Glycerolipid metabolism
            ko00562  Inositol phosphate metabolism
            ko00564  Glycerophospholipid metabolism
            ko00620  Pyruvate metabolism
            ko00680  Methane metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko00760  Nicotinate and nicotinamide metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.8         1.1.1.94        1.1.1.261       1.1.3.21
            1.1.5.3         2.3.1.42        2.5.1.72        2.7.1.29
            2.7.1.121       3.1.3.1         3.1.3.2         4.1.2.2
            4.1.2.13        4.1.2.17        4.1.2.19        4.1.2.29
            4.1.2.40        4.2.3.3         5.3.1.1
DBLINKS     PubChem: 3411
            ChEBI: 16108
            KNApSAcK: C00007560
            PDB-CCD: 13P
            3DMET: B00029
            NIKKAJI: J213.543D
ATOM        10
            1   P1b P    22.8555  -17.6695
            2   O2b O    21.4279  -17.6628
            3   O1c O    22.8992  -19.2106
            4   O1c O    22.8950  -16.1215
            5   O1c O    24.2890  -17.6497
            6   C1b C    20.1911  -16.9523
            7   C5a C    20.1911  -15.5247
            8   C1b C    20.1911  -14.0971
            9   O5a O    21.4787  -15.5247
            10  O1a O    21.4279  -13.3801
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
///
ENTRY       C00112                      Compound
NAME        CDP;
            Cytidine 5'-diphosphate;
            Cytidine diphosphate
FORMULA     C9H15N3O11P2
MASS        403.0182
REMARK
REACTION    R00440 R00512 R00514 R00569 R00570 R00572 R00767 R01018
            R02024 R03237 R04581 R08574
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      1.17.4.1        2.4.1.60        2.7.1.11        2.7.1.40
            2.7.1.108       2.7.1.161       2.7.4.6         2.7.4.14
            2.7.7.8         3.6.1.5
DBLINKS     CAS: 63-38-7
            PubChem: 3412
            ChEBI: 17239
            PDB-CCD: CDP
            3DMET: B01162
            NIKKAJI: J150.290E
ATOM        25
            1   C1y C    28.0700  -15.6800
            2   O2x O    27.0200  -14.9100
            3   C1y C    27.6500  -17.0800
            4   C1y C    25.8300  -15.7500
            5   C1y C    26.2500  -17.0800
            6   O1a O    28.4900  -18.2000
            7   C1b C    24.5000  -15.3300
            8   O1a O    25.4100  -18.2000
            9   O2b O    23.4500  -16.2400
            10  P1b P    22.0500  -16.2400
            11  O2c O    20.6500  -16.2400
            12  O1c O    22.0500  -17.6400
            13  O1c O    22.0500  -14.8400
            14  P1b P    19.3200  -16.2400
            15  O1c O    19.3200  -17.6400
            16  O1c O    17.9200  -16.2400
            17  O1c O    19.3200  -14.8400
            18  N4y N    29.4000  -15.2600
            19  C8y C    30.6600  -15.9600
            20  C8x C    29.4000  -13.8600
            21  N5x N    31.8500  -15.1900
            22  O5x O    30.6600  -17.3600
            23  C8x C    30.5900  -13.1600
            24  C8y C    31.8500  -13.7900
            25  N1a N    33.0400  -13.0900
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1 #Up
            7     5   8 1 #Down
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17    4   5 1
            18    1  18 1 #Up
            19   18  19 1
            20   18  20 1
            21   19  21 1
            22   19  22 2
            23   20  23 2
            24   21  24 2
            25   24  25 1
            26   23  24 1
///
ENTRY       C00113                      Compound
NAME        PQQ;
            Pyrrolo-quinoline quinone;
            Pyrroloquinoline-quinone;
            Pyrroloquinoline quinone;
            4,5-Dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-
            tricarboxylate;
            Methoxatin
FORMULA     C14H6N2O8
MASS        330.0124
REACTION    R01019 R01873 R02415 R03535 R05062 R05120 R05121 R07353
ENZYME      1.1.2.8         1.1.5.2 (C)     1.1.99.1 (C)    1.1.99.8 (C)
            1.1.99.9 (C)    1.1.99.20 (C)   1.1.99.22 (C)   1.1.99.23 (C)
            1.1.99.25       1.2.99.3        1.2.99.3 (C)    1.3.3.11
            1.4.3.6 (C)     1.4.99.3 (C)    1.13.11.12 (C)  1.14.17.1 (C)
            4.1.1.28 (C)    4.2.1.84 (C)
DBLINKS     CAS: 72909-34-3
            PubChem: 3413
            ChEBI: 18315
            PDB-CCD: PQQ
            3DMET: B00030
            NIKKAJI: J126.218A
ATOM        24
            1   C8y C    25.2700  -15.7500
            2   C8y C    25.2700  -17.1500
            3   C8y C    26.4824  -17.8500
            4   C8x C    27.6949  -17.1500
            5   C8y C    27.6949  -15.7500
            6   N5x N    26.4824  -15.0500
            7   C5x C    24.0576  -15.0500
            8   C5x C    22.8451  -15.7500
            9   C8y C    22.8451  -17.1500
            10  C8y C    24.0576  -17.8500
            11  C8x C    21.8047  -18.0868
            12  C8y C    22.3741  -19.3658
            13  N4x N    23.7665  -19.2194
            14  C6a C    21.6702  -20.5847
            15  O6a O    20.3000  -20.5844
            16  O6a O    22.3750  -21.8065
            17  C6a C    26.4824  -19.2498
            18  O6a O    25.2532  -19.9597
            19  O6a O    27.6780  -19.9402
            20  O5x O    24.0576  -13.6502
            21  O5x O    21.6140  -15.0390
            22  C6a C    28.9260  -15.0390
            23  O6a O    30.1312  -15.7347
            24  O6a O    28.9257  -13.6501
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   10  13 1
            16   12  14 1
            17   14  15 1
            18   14  16 2
            19    3  17 1
            20   17  18 2
            21   17  19 1
            22    7  20 2
            23    8  21 2
            24    5  22 1
            25   22  23 1
            26   22  24 2
///
ENTRY       C00114                      Compound
NAME        Choline;
            Bilineurine
FORMULA     C5H14NO
MASS        104.1075
REMARK      Same as: D07690
REACTION    R01021 R01022 R01023 R01025 R01026 R01027 R01028 R01029
            R01030 R01310 R02381 R02542 R03075 R05739 R05794 R06871
            R07377 R07386 R07409 R08212 R08557 R08558
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
ENZYME      1.1.1.1         1.1.3.17        1.1.99.1        1.14.15.7
            2.3.1.6         2.3.1.91        2.6.-.-         2.7.1.32
            2.7.8.24        2.8.2.6         3.1.1.7         3.1.1.8
            3.1.1.49        3.1.3.75        3.1.4.2         3.1.4.4
            3.1.4.41        3.1.4.46        3.1.6.6
DBLINKS     CAS: 62-49-7
            PubChem: 3414
            ChEBI: 15354
            KNApSAcK: C00007298
            PDB-CCD: CHT
            3DMET: B00031
            NIKKAJI: J4.822D
ATOM        7
            1   C1a C     6.1600  -12.6700
            2   N1d N     7.3724  -11.9700 #+
            3   C1b C     8.5849  -12.6700
            4   C1b C     9.7973  -11.9700
            5   O1a O    11.0097  -12.6700
            6   C1a C     7.3724  -10.5702
            7   C1a C     7.3724  -13.3700
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1
            6     2   7 1
///
ENTRY       C00116                      Compound
NAME        Glycerol;
            Glycerin;
            1,2,3-Trihydroxypropane;
            1,2,3-Propanetriol
FORMULA     C3H8O3
MASS        92.0473
REMARK      Same as: D00028
REACTION    R00841 R00847 R00850 R01034 R01036 R01039 R01041 R01043
            R01044 R01045 R01047 R01048 R01104 R01350 R01351 R01352
            R02591 R03331 R03616 R07293 R07298 R07390 R08372 R08658
PATHWAY     ko00052  Galactose metabolism
            ko00561  Glycerolipid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.2         1.1.1.6         1.1.1.21        1.1.1.72
            1.1.1.156       1.1.99.22       2.7.1.30        2.7.1.79
            2.7.1.142       2.7.8.-         3.1.1.23        3.1.1.34
            3.1.1.79        3.1.3.19        3.1.3.21        3.1.4.38
            3.1.4.43        3.2.1.22        3.2.1.-         4.2.1.30
DBLINKS     CAS: 56-81-5
            PubChem: 3416
            ChEBI: 17754
            KNApSAcK: C00001163
            3DMET: B00032
            NIKKAJI: J1.916J
ATOM        6
            1   C1c C    20.1415  -20.1600
            2   C1b C    20.1357  -18.7600
            3   C1b C    20.1357  -21.5600
            4   O1a O    18.7415  -20.1542
            5   O1a O    21.5357  -18.7600
            6   O1a O    21.5357  -21.5600
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
///
ENTRY       C00117                      Compound
NAME        D-Ribose 5-phosphate;
            Ribose 5-phosphate
FORMULA     C5H11O8P
MASS        230.0192
REACTION    R00182 R00510 R01049 R01050 R01051 R01052 R01053 R01054
            R01055 R01056 R01057 R01128 R01270 R01641 R02171 R02345
            R06590 R06863
PATHWAY     ko00030  Pentose phosphate pathway
            ko00230  Purine metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.2.1.1         2.2.1.4         2.7.1.15        2.7.1.18
            2.7.6.1         2.7.7.35        3.2.2.4         3.2.2.10
            3.2.2.12        3.2.2.14        3.6.1.13        3.6.1.21
            3.6.1.-         4.2.1.70        5.3.1.6         5.4.2.2
            5.4.2.7         6.3.4.7
DBLINKS     CAS: 4300-28-1
            PubChem: 3417
            ChEBI: 17797
            KNApSAcK: C00007473
            3DMET: B04635
            NIKKAJI: J205.693C
ATOM        14
            1   P1b P    19.2239  -16.0492
            2   O2b O    20.6261  -16.0492
            3   O1c O    17.8280  -16.0492
            4   O1c O    19.2239  -17.5151
            5   O1c O    19.2175  -14.5770
            6   C1b C    21.4689  -14.9428
            7   C1y C    22.7939  -15.3545
            8   C1y C    23.2377  -16.6926
            9   O2x O    23.9260  -14.5377
            10  C1y C    24.6593  -16.6926
            11  O1a O    22.4337  -17.8310
            12  C1y C    25.0838  -15.3739
            13  O1a O    25.4890  -17.8118
            14  O1a O    26.4854  -14.8794
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Either
            14   10  12 1
///
ENTRY       C00118                      Compound
NAME        D-Glyceraldehyde 3-phosphate;
            (2R)-2-Hydroxy-3-(phosphonooxy)-propanal;
            Glyceraldehyde 3-phosphate
FORMULA     C3H7O6P
MASS        169.998
REACTION    R00845 R01015 R01058 R01059 R01061 R01063 R01064 R01066
            R01067 R01068 R01069 R01070 R01440 R01621 R01641 R01827
            R01830 R02340 R02721 R02722 R05465 R05605 R05636 R06861
            R07159 R07456 R08575
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00030  Pentose phosphate pathway
            ko00040  Pentose and glucuronate interconversions
            ko00051  Fructose and mannose metabolism
            ko00052  Galactose metabolism
            ko00331  Clavulanic acid biosynthesis
            ko00562  Inositol phosphate metabolism
            ko00680  Methane metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko00730  Thiamine metabolism
            ko00750  Vitamin B6 metabolism
            ko00900  Terpenoid backbone biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.177       1.2.1.9         1.2.1.12        1.2.1.13
            1.2.1.59        1.2.7.5         1.2.7.6         2.2.1.1
            2.2.1.2         2.2.1.3         2.2.1.7         2.5.1.66
            2.7.1.28        4.1.2.4         4.1.2.8         4.1.2.9
            4.1.2.13        4.1.2.14        4.1.2.21        4.1.2.22
            4.1.2.40        4.1.2.-         4.2.1.20        5.3.1.1
DBLINKS     CAS: 591-57-1
            PubChem: 3418
            ChEBI: 29052
            KNApSAcK: C00007564
            PDB-CCD: G3H
            3DMET: B01163
            NIKKAJI: J228.059K
ATOM        10
            1   P1b P    23.3673  -17.8271
            2   O2b O    21.9627  -17.8657
            3   O1c O    23.4124  -19.2694
            4   O1c O    24.6768  -17.8584
            5   O1c O    23.3987  -16.4547
            6   C1b C    20.7579  -17.1763
            7   C1c C    20.7579  -15.5618
            8   C4a C    20.7579  -14.0237
            9   O1a O    22.0924  -15.5618
            10  O4a O    21.9756  -13.3914
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 2
///
ENTRY       C00119                      Compound
NAME        5-Phospho-alpha-D-ribose 1-diphosphate;
            5-Phosphoribosyl diphosphate;
            5-Phosphoribosyl 1-pyrophosphate;
            PRPP
FORMULA     C5H13O14P3
MASS        389.9518
REACTION    R00190 R00966 R01049 R01071 R01072 R01073 R01132 R01229
            R01271 R01724 R01870 R02142 R03348 R04068 R04346 R04378
            R06836 R08231 R08237 R08238 R08245 R08898
PATHWAY     ko00030  Pentose phosphate pathway
            ko00230  Purine metabolism
            ko00240  Pyrimidine metabolism
            ko00340  Histidine metabolism
            ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.2.7         2.4.2.8         2.4.2.9         2.4.2.10
            2.4.2.11        2.4.2.12        2.4.2.14        2.4.2.17
            2.4.2.18        2.4.2.19        2.4.2.20        2.4.2.22
            2.4.2.-         2.7.4.23        2.7.6.1         6.3.4.8
DBLINKS     PubChem: 3419
            ChEBI: 17111
            KNApSAcK: C00007296
            PDB-CCD: PRP
            3DMET: B01164
            NIKKAJI: J40.073D
ATOM        22
            1   C1y C    22.2874  -15.9126
            2   O2x O    21.1289  -15.0759
            3   C1y C    21.8626  -17.2255
            4   O2b O    23.6260  -15.4878
            5   C1y C    19.9962  -15.8932
            6   C1y C    20.4466  -17.2255
            7   O1a O    22.6928  -18.3518
            8   P1b P    25.0226  -15.4749
            9   C1b C    18.6703  -15.4813
            10  O1a O    19.6421  -18.3647
            11  O2c O    26.4191  -15.4749
            12  O1c O    25.0161  -14.0083
            13  O1c O    25.0226  -16.8779
            14  O2b O    17.8336  -16.5883
            15  P1b P    27.8223  -15.4749
            16  P1b P    16.4243  -16.5819
            17  O1c O    29.2187  -15.4749
            18  O1c O    27.8223  -14.0083
            19  O1c O    27.8223  -16.8779
            20  O1c O    15.0276  -16.5819
            21  O1c O    16.4243  -17.9786
            22  O1c O    16.4177  -15.1789
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Up
            9     6  10 1 #Down
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   11  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1
            21   16  22 2
            22    5   6 1
///
ENTRY       C00120                      Compound
NAME        Biotin;
            D-Biotin;
            Vitamin H;
            Coenzyme R
FORMULA     C10H16N2O3S
MASS        244.0882
REMARK      Same as: D00029
REACTION    R01074 R01075 R01076 R01077 R01078 R04562 R04563 R04582
            R04604
PATHWAY     ko00780  Biotin metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.3.1 (C)     2.8.1.6         3.5.1.12        4.1.1.3 (C)
            6.2.1.11        6.3.4.6 (C)     6.3.4.9         6.3.4.10
            6.3.4.11        6.3.4.15        6.4.1.1 (C)     6.4.1.2 (C)
            6.4.1.3 (C)     6.4.1.4 (C)     6.4.1.5 (C)
DBLINKS     CAS: 58-85-5
            PubChem: 3420
            ChEBI: 15956
            KNApSAcK: C00000756
            PDB-CCD: BTN
            3DMET: B01165
            NIKKAJI: J94.599D
ATOM        16
            1   C1y C    18.7455  -17.4465
            2   C1y C    17.3492  -17.4348
            3   C1y C    19.1779  -18.7728
            4   N1x N    19.1896  -16.1086
            5   N1x N    16.9110  -16.1086
            6   C1x C    16.9110  -18.7611
            7   S2x S    18.0444  -19.5907
            8   C1b C    20.3931  -19.4680
            9   C5x C    18.0503  -15.2789
            10  C1b C    21.6025  -18.7728
            11  O5x O    18.0503  -13.8709
            12  C1b C    22.8119  -19.4680
            13  C1b C    24.0214  -18.7728
            14  C6a C    25.2308  -19.4680
            15  O6a O    26.4402  -18.7728
            16  O6a O    25.2308  -20.8702
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16    5   9 1
            17    6   7 1
///
ENTRY       C00121                      Compound
NAME        D-Ribose
FORMULA     C5H10O5
MASS        150.0528
REMARK
REACTION    R01051 R01079 R01080 R01081 R01245 R01273 R01677 R01770
            R02137 R02143 R02172 R02341 R03885 R07918 R08072 R08073
            R08074 R08080
PATHWAY     ko00030  Pentose phosphate pathway
            ko02010  ABC transporters
            ko02030  Bacterial chemotaxis
ENZYME      1.1.1.115       2.7.1.15        3.2.2.1         3.2.2.2
            3.2.2.3         3.2.2.7         3.2.2.8         3.2.2.13
            3.2.2.25        5.3.1.20
DBLINKS     CAS: 50-69-1
            PubChem: 3421
            ChEBI: 47013
            3DMET: B04636
            NIKKAJI: J60.867J
ATOM        10
            1   C1y C    23.1879  -16.1353
            2   C1y C    23.6486  -17.4649
            3   O2x O    24.3192  -15.3130
            4   C1b C    21.8758  -15.7154
            5   C1y C    25.0597  -17.4649
            6   O1a O    22.8206  -18.6019
            7   C1y C    25.4737  -16.1587
            8   O1a O    21.0303  -16.8351
            9   O1a O    25.8762  -18.5962
            10  O1a O    26.8032  -15.7213
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1 #Either
            10    5   7 1
///
ENTRY       C00122                      Compound
NAME        Fumarate;
            Fumaric acid;
            trans-Butenedioic acid
FORMULA     C4H4O4
MASS        116.011
REMARK      Same as: D02308
REACTION    R00402 R00408 R00412 R00490 R01082 R01083 R01085 R01086
            R01087 R01336 R01364 R02164 R04559 R05598 R06789 R06903
PATHWAY     ko00020  Citrate cycle (TCA cycle)
            ko00190  Oxidative phosphorylation
            ko00250  Alanine, aspartate and glutamate metabolism
            ko00330  Arginine and proline metabolism
            ko00350  Tyrosine metabolism
            ko00360  Phenylalanine metabolism
            ko00632  Benzoate degradation via CoA ligation
            ko00643  Styrene degradation
            ko00650  Butanoate metabolism
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            ko00760  Nicotinate and nicotinamide metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02020  Two-component system
            ko05200  Pathways in cancer
            ko05211  Renal cell carcinoma
ENZYME      1.3.1.6         1.3.5.1         1.3.99.1        1.14.17.1 (C)
            3.5.1.38        3.7.1.2         3.7.1.5         3.7.1.-
            4.1.99.11       4.1.99.-        4.2.1.2         4.2.99.12
            4.3.1.1         4.3.2.1         4.3.2.2         5.2.1.1
DBLINKS     CAS: 110-17-8
            PubChem: 3422
            ChEBI: 18012
            KNApSAcK: C00001183
            PDB-CCD: FUM
            3DMET: B00033
            NIKKAJI: J2.880K
ATOM        8
            1   C6a C    20.4406  -15.2590
            2   C2b C    21.6516  -15.9610
            3   O6a O    19.2297  -15.9610
            4   O6a O    20.4406  -13.8609
            5   C2b C    22.8684  -15.2590
            6   C6a C    24.0794  -15.9610
            7   O6a O    25.2903  -15.2590
            8   O6a O    24.0794  -17.3591
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
///
ENTRY       C00123                      Compound
NAME        L-Leucine;
            2-Amino-4-methylvaleric acid;
            (2S)-alpha-2-Amino-4-methylvaleric acid;
            (2S)-alpha-Leucine
FORMULA     C6H13NO2
MASS        131.0946
REMARK      Same as: D00030
REACTION    R01088 R01089 R01090 R01091 R02552 R03657 R08411 R08664
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko00290  Valine, leucine and isoleucine biosynthesis
            ko00966  Glucosinolate biosynthesis
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
ENZYME      1.4.1.9         1.14.13.-       2.3.1.66        2.6.1.6
            2.6.1.42        2.6.1.67        3.4.13.18 (I)   3.5.1.64
            5.4.3.7         6.1.1.4
DBLINKS     CAS: 61-90-5
            PubChem: 3423
            ChEBI: 15603
            KNApSAcK: C00001377
            PDB-CCD: LEU
            3DMET: B00034
            NIKKAJI: J1.167C
ATOM        9
            1   C1c C    25.0761  -19.4138
            2   C1b C    26.2633  -18.6769
            3   C6a C    23.8420  -18.7586
            4   N1a N    25.1229  -20.8173
            5   C1c C    27.4974  -19.3377
            6   O6a O    22.6841  -19.5483
            7   O6a O    23.8654  -17.3551
            8   C1a C    28.6846  -18.6007
            9   C1a C    27.5442  -20.7356
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 1
///
ENTRY       C00124                      Compound
NAME        D-Galactose
FORMULA     C6H12O6
MASS        180.0634
REMARK
REACTION    R01092 R01093 R01094 R01095 R01096 R01097 R01098 R01099
            R01100 R01101 R01103 R01104 R01105 R01194 R01329 R01678
            R02926 R03355 R03617 R03618 R03634 R04019 R04470 R04633
            R05112 R05549 R05961 R05994 R06010 R06070 R06091 R06093
            R06094 R06096 R06098 R06099 R06114 R06136 R06142 R06152
            R06202 R07132 R07807 R08544
PATHWAY     ko00052  Galactose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
            ko02030  Bacterial chemotaxis
ENZYME      1.1.1.21        1.1.1.48        1.1.1.120       1.1.1.121
            1.1.3.9         2.7.1.6         3.2.1.22        3.2.1.23
            3.2.1.46        3.2.1.47        3.2.1.62        3.2.1.108
DBLINKS     CAS: 59-23-4
            PubChem: 3424
            ChEBI: 4139
            KNApSAcK: C00019681
            3DMET: B04637
            NIKKAJI: J4.597G
ATOM        12
            1   C1y C    20.9181  -13.5272
            2   C1y C    20.9181  -14.9277
            3   O2x O    22.1260  -12.8270
            4   C1b C    19.7043  -12.8270
            5   C1y C    22.1260  -15.6279
            6   O1a O    19.7043  -15.6279
            7   C1y C    23.3455  -13.5272
            8   O1a O    18.6423  -13.7374
            9   C1y C    23.3455  -14.9277
            10  O1a O    22.1260  -17.0283
            11  O1a O    24.5534  -12.8270
            12  O1a O    24.5534  -15.6279
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C00125                      Compound
NAME        Ferricytochrome c;
            Cytochrome c3+
FORMULA     C42H44FeN8O8S2R4
COMMENT     Heme type: Heme C [CPD:C15817]
REACTION    R00017 R00029 R00081 R00196 R00197 R00364 R00528 R00640
            R00783 R00865 R01106 R01146 R01685 R01892 R02161 R03136
            R04927 R05318 R05712 R06981 R07679
ENZYME      1.1.2.2         1.1.2.3         1.1.2.4         1.1.2.6
            1.1.2.7         1.1.2.-         1.1.99.8        1.3.2.3
            1.4.2.1         1.4.2.-         1.7.2.1         1.7.2.2
            1.7.99.4        1.8.2.1         1.8.2.2         1.8.99.2
            1.9.3.1         1.9.99.1        1.10.2.2        1.11.1.5
DBLINKS     PubChem: 3425
            ChEBI: 15991
            NIKKAJI: J209.145C
ATOM        65
            1   C8y C    37.2546  -27.2650
            2   C8x C    36.0121  -27.8070
            3   N4y N    37.3489  -25.9105
            4   C8y C    38.5858  -27.7773
            5   C8y C    34.7334  -27.2965
            6   C8y C    38.6683  -25.5959
            7   C8y C    39.3944  -26.7428
            8   C8y C    33.5274  -27.9017
            9   N5x N    34.5190  -25.9468
            10  C8x C    39.1556  -24.3767
            11  N4y N    34.4245  -23.0212
            12  C8y C    32.5575  -26.9972
            13  C8y C    33.1880  -25.7266
            14  C8y C    38.6566  -23.1589
            15  C8y C    34.5971  -21.6717
            16  C8y C    33.0750  -23.2591
            17  C8x C    32.6473  -24.5261
            18  C8y C    39.2686  -21.9280
            19  N5x N    37.3129  -22.9502
            20  C8y C    33.3663  -21.0959
            21  C8x C    35.8280  -21.0132
            22  C8y C    32.4341  -22.0702
            23  C8y C    38.3000  -20.9888
            24  C8y C    37.0936  -21.6193
            25  C1c C    33.3547  -19.7230
            26  C1a C    31.0670  -22.0702
            27  C1a C    38.2884  -19.6157
            28  C1a C    34.5384  -19.0229
            29  C1c C    40.6241  -21.7026
            30  C1a C    41.5382  -22.8129
            31  C1b C    38.5488  -29.2205
            32  C1b C    39.7896  -29.9705
            33  C6a C    39.7531  -31.4126
            34  O6a O    40.9937  -32.1626
            35  O6a O    38.4900  -32.1117
            36  C1b C    33.4723  -29.2455
            37  C1b C    32.2756  -29.8769
            38  C6a C    32.2206  -31.2206
            39  O6a O    31.0239  -31.8449
            40  O6a O    33.3555  -31.9470
            41  C1a C    31.1164  -27.0635
            42  C1a C    40.7022  -26.8060
            43  Z   Fe   35.8454  -24.4671 #+
            44  S2a S    32.1489  -19.0419
            45  C1b C    32.1352  -17.6332
            46  C1c C    30.8956  -16.9332
            47  N1b N    29.7075  -17.6344
            48  C5a C    30.8822  -15.5346
            49  N1b N    29.6382  -14.8317
            50  O5a O    32.0618  -14.8382
            51  S2a S    41.1212  -20.3756
            52  C1b C    42.5128  -20.1439
            53  C1c C    43.0036  -18.8345
            54  C5a C    44.4010  -18.6020
            55  N1b N    42.1149  -17.7545
            56  O5a O    45.3016  -19.6967
            57  N1b N    44.8910  -17.2951
            58  C5a C    29.7075  -19.0344
            59  C5a C    40.7149  -17.7545
            60  R   R    29.6382  -13.4317
            61  R   R    46.2910  -17.2951
            62  R   R    28.4951  -19.7344
            63  R   R    40.0149  -16.5421
            64  O5a O    30.9199  -19.7344
            65  O5a O    40.0149  -18.9669
BOND        70
            1    11  16 1
            2    13  17 2
            3    14  18 1
            4    14  19 2
            5    15  20 2
            6    15  21 1
            7    16  22 2
            8    18  23 2
            9    19  24 1
            10   20  25 1
            11   22  26 1
            12   23  27 1
            13    6   7 1
            14   12  13 1
            15   16  17 1
            16   20  22 1
            17   21  24 2
            18   23  24 1
            19   25  28 1
            20   18  29 1
            21   29  30 1
            22    1   2 2
            23    4  31 1
            24    1   3 1
            25   31  32 1
            26    1   4 1
            27   32  33 1
            28    2   5 1
            29   33  34 2
            30    3   6 1
            31   33  35 1
            32    4   7 2
            33    8  36 1
            34    5   8 1
            35   36  37 1
            36    5   9 2
            37   37  38 1
            38    6  10 2
            39   38  39 1
            40    8  12 2
            41   38  40 2
            42    9  13 1
            43   12  41 1
            44   10  14 1
            45    7  42 1
            46   11  15 1
            47   11  43 1
            48    3  43 1
            49   25  44 1
            50   44  45 1
            51   46  45 1 #Down
            52   46  47 1
            53   46  48 1
            54   48  49 1
            55   48  50 2
            56   29  51 1
            57   51  52 1
            58   53  52 1 #Down
            59   53  54 1
            60   53  55 1
            61   54  56 2
            62   54  57 1
            63   47  58 1
            64   55  59 1
            65   49  60 1
            66   57  61 1
            67   58  62 1
            68   59  63 1
            69   58  64 2
            70   59  65 2
///
ENTRY       C00126                      Compound
NAME        Ferrocytochrome c;
            Cytochrome c2+;
            Reduced cytochrome c
FORMULA     C42H44FeN8O8S2R4
COMMENT     Heme type: Heme C [CPD:C15817]
REACTION    R00017 R00029 R00081 R00196 R00197 R00364 R00528 R00640
            R00783 R00865 R01106 R01146 R01685 R01892 R02161 R03136
            R04927 R05198 R05285 R05318 R05712 R06981 R07679
ENZYME      1.1.2.2         1.1.2.3         1.1.2.4         1.1.2.6
            1.1.2.7         1.1.2.8         1.1.2.-         1.1.99.8
            1.3.2.3         1.4.2.1         1.4.2.-         1.7.2.1
            1.7.2.2         1.7.99.4        1.8.2.1         1.8.2.2
            1.8.99.2        1.9.3.1         1.9.99.1        1.10.2.2
            1.11.1.5
DBLINKS     PubChem: 3426
            ChEBI: 16928
            NIKKAJI: J209.145C
ATOM        65
            1   C8y C    37.2546  -27.2650
            2   C8x C    36.0121  -27.8070
            3   N4y N    37.3489  -25.9105
            4   C8y C    38.5858  -27.7773
            5   C8y C    34.7334  -27.2965
            6   C8y C    38.6683  -25.5959
            7   C8y C    39.3944  -26.7428
            8   C8y C    33.5274  -27.9017
            9   N5x N    34.5190  -25.9468
            10  C8x C    39.1556  -24.3767
            11  N4y N    34.4245  -23.0212
            12  C8y C    32.5575  -26.9972
            13  C8y C    33.1880  -25.7266
            14  C8y C    38.6566  -23.1589
            15  C8y C    34.5971  -21.6717
            16  C8y C    33.0750  -23.2591
            17  C8x C    32.6473  -24.5261
            18  C8y C    39.2686  -21.9280
            19  N5x N    37.3129  -22.9502
            20  C8y C    33.3663  -21.0959
            21  C8x C    35.8280  -21.0132
            22  C8y C    32.4341  -22.0702
            23  C8y C    38.3000  -20.9888
            24  C8y C    37.0936  -21.6193
            25  C1c C    33.3547  -19.7230
            26  C1a C    31.0670  -22.0702
            27  C1a C    38.2884  -19.6157
            28  C1a C    34.5384  -19.0229
            29  C1c C    40.6241  -21.7026
            30  C1a C    41.5382  -22.8129
            31  C1b C    38.5488  -29.2205
            32  C1b C    39.7896  -29.9705
            33  C6a C    39.7531  -31.4126
            34  O6a O    40.9937  -32.1626
            35  O6a O    38.4900  -32.1117
            36  C1b C    33.4723  -29.2455
            37  C1b C    32.2756  -29.8769
            38  C6a C    32.2206  -31.2206
            39  O6a O    31.0239  -31.8449
            40  O6a O    33.3555  -31.9470
            41  C1a C    31.1164  -27.0635
            42  C1a C    40.7022  -26.8060
            43  Z   Fe   35.8454  -24.4671
            44  S2a S    32.1489  -19.0419
            45  C1b C    32.1352  -17.6332
            46  C1c C    30.8956  -16.9332
            47  N1b N    29.7075  -17.6344
            48  C5a C    30.8822  -15.5346
            49  N1b N    29.6382  -14.8317
            50  O5a O    32.0618  -14.8382
            51  S2a S    41.1212  -20.3756
            52  C1b C    42.5128  -20.1439
            53  C1c C    43.0036  -18.8345
            54  C5a C    44.4010  -18.6020
            55  N1b N    42.1149  -17.7545
            56  O5a O    45.3016  -19.6967
            57  N1b N    44.8910  -17.2951
            58  C5a C    29.7075  -19.0344
            59  C5a C    40.7149  -17.7545
            60  R   R    29.6382  -13.4317
            61  R   R    46.2910  -17.2951
            62  R   R    28.4951  -19.7344
            63  R   R    40.0149  -16.5421
            64  O5a O    30.9199  -19.7344
            65  O5a O    40.0149  -18.9669
BOND        70
            1    11  16 1
            2    13  17 2
            3    14  18 1
            4    14  19 2
            5    15  20 2
            6    15  21 1
            7    16  22 2
            8    18  23 2
            9    19  24 1
            10   20  25 1
            11   22  26 1
            12   23  27 1
            13    6   7 1
            14   12  13 1
            15   16  17 1
            16   20  22 1
            17   21  24 2
            18   23  24 1
            19   25  28 1
            20   18  29 1
            21   29  30 1
            22    1   2 2
            23    4  31 1
            24    1   3 1
            25   31  32 1
            26    1   4 1
            27   32  33 1
            28    2   5 1
            29   33  34 2
            30    3   6 1
            31   33  35 1
            32    4   7 2
            33    8  36 1
            34    5   8 1
            35   36  37 1
            36    5   9 2
            37   37  38 1
            38    6  10 2
            39   38  39 1
            40    8  12 2
            41   38  40 2
            42    9  13 1
            43   12  41 1
            44   10  14 1
            45    7  42 1
            46   11  15 1
            47   11  43 1
            48    3  43 1
            49   25  44 1
            50   44  45 1
            51   46  45 1 #Down
            52   46  47 1
            53   46  48 1
            54   48  49 1
            55   48  50 2
            56   29  51 1
            57   51  52 1
            58   53  52 1 #Down
            59   53  54 1
            60   53  55 1
            61   54  56 2
            62   54  57 1
            63   47  58 1
            64   55  59 1
            65   49  60 1
            66   57  61 1
            67   58  62 1
            68   59  63 1
            69   58  64 2
            70   59  65 2
///
ENTRY       C00127                      Compound
NAME        Glutathione disulfide;
            GSSG;
            Oxiglutatione;
            Oxidized glutathione
FORMULA     C20H32N6O12S2
MASS        612.152
REMARK      Same as: D00031
REACTION    R00094 R00115 R00120 R00274 R01108 R01109 R01110 R01111
            R01113 R01292 R01875 R02824 R03167 R03915 R03984 R04039
            R05267 R05269 R05402 R05403 R05717 R05748 R07034 R07035
PATHWAY     ko00480  Glutathione metabolism
ENZYME      1.5.4.1         1.8.1.7         1.8.3.3         1.8.4.1
            1.8.4.2         1.8.4.3         1.8.4.4         1.8.4.7
            1.8.4.9         1.8.5.1         1.8.99.-        1.11.1.9
            1.11.1.12       1.20.4.2        1.97.1.-        2.8.1.3
DBLINKS     CAS: 27025-41-8
            PubChem: 3427
            ChEBI: 17858
            PDB-CCD: GDS
            3DMET: B01166
            NIKKAJI: J415.688I
ATOM        40
            1   O6a O    24.7800  -13.6500
            2   C6a C    25.9700  -14.3500
            3   C1c C    27.1600  -13.6500
            4   C1b C    28.4200  -14.3500
            5   C1b C    29.6100  -13.6500
            6   C5a C    30.8700  -14.3500
            7   N1b N    32.0600  -13.6500
            8   C1c C    33.2500  -14.3500
            9   C5a C    34.5100  -13.6500
            10  N1b N    35.7000  -14.3500
            11  C1b C    36.8900  -13.6500
            12  C6a C    38.1500  -14.3500
            13  O6a O    39.3400  -13.6500
            14  O6a O    25.9700  -15.7500
            15  O5a O    30.8700  -15.7500
            16  N1a N    27.1600  -12.2500
            17  C1b C    33.2500  -15.7500
            18  O5a O    34.5100  -12.2500
            19  O6a O    38.1500  -15.7500
            20  S3a S    32.0600  -16.4500
            21  S3a S    32.0600  -17.8500
            22  C1b C    33.3200  -18.6200
            23  C1c C    33.3200  -20.0200
            24  C5a C    34.5100  -20.6500
            25  N1b N    32.0600  -20.7200
            26  N1b N    35.7000  -20.0200
            27  C1b C    36.8900  -20.6500
            28  C6a C    38.0800  -20.0200
            29  O5a O    34.5100  -22.1200
            30  O6a O    39.2700  -20.6500
            31  O6a O    38.0800  -18.5500
            32  C5a C    30.8700  -20.0200
            33  C1b C    29.6800  -20.7200
            34  O5a O    30.8700  -18.5500
            35  C1b C    28.4900  -20.0200
            36  C1c C    27.3000  -20.7200
            37  C6a C    26.1100  -20.0200
            38  N1a N    27.3000  -22.1200
            39  O6a O    24.9200  -20.6500
            40  O6a O    26.1100  -18.5500
BOND        39
            1     1   2 1
            2     3   2 1 #Up
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    2  14 2
            14    6  15 2
            15    3  16 1
            16    8  17 1 #Down
            17    9  18 2
            18   12  19 2
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   23  22 1 #Up
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   24  29 2
            29   28  30 1
            30   28  31 2
            31   25  32 1
            32   32  33 1
            33   32  34 2
            34   33  35 1
            35   35  36 1
            36   36  37 1 #Down
            37   36  38 1
            38   37  39 1
            39   37  40 2
///
ENTRY       C00128                      Compound
NAME        CMP-N-acetylneuraminate
FORMULA     C20H31N4O16P
MASS        614.1473
REMARK      Same as: G10616
REACTION    R01115 R01117 R01119 R01120 R03468 R03488 R03489 R04532
            R04564 R04583 R04590 R04596 R04630 R04632 R04635 R04647
            R04648 R04649 R04656 R04660 R04661 R05113 R05114 R05116
            R05580
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.18.2       2.4.99.1        2.4.99.4        2.4.99.5
            2.4.99.6        2.4.99.7        2.4.99.8        2.4.99.9
            2.4.99.10       2.4.99.11       2.4.99.-        2.7.7.43
DBLINKS     CAS: 3063-71-6
            PubChem: 3428
            ChEBI: 16556
            PDB-CCD: NCC
            3DMET: B01167
            NIKKAJI: J472.301E
ATOM        41
            1   C1z C    18.7470  -16.1154
            2   O2x O    17.5923  -15.4468
            3   C1x C    18.7470  -17.4441
            4   O2b O    20.8660  -17.7078
            5   C6a C    19.8882  -15.4468
            6   C1y C    16.4394  -16.1154
            7   C1y C    17.5923  -18.1300
            8   P1b P    22.2018  -17.7078
            9   O6a O    19.8589  -14.1240
            10  O6a O    21.0299  -16.1154
            11  C1y C    16.4394  -17.4441
            12  O1a O    17.5982  -19.4471
            13  O2b O    23.5190  -17.7078
            14  O1c O    22.2018  -19.1720
            15  O1c O    22.2018  -16.1680
            16  C1b C    24.8490  -17.7078
            17  C1y C    26.1079  -18.1009
            18  O2x O    27.1798  -17.3208
            19  C1y C    26.5299  -19.3599
            20  C1y C    28.2689  -18.1183
            21  C1y C    27.8773  -19.3599
            22  O1a O    25.7685  -20.4376
            23  N4y N    29.1130  -15.8979
            24  O1a O    28.6560  -20.4259
            25  C8y C    27.9527  -15.2248
            26  C8x C    30.2721  -15.2481
            27  N5x N    27.9121  -13.8950
            28  O5x O    26.8112  -15.8803
            29  C8x C    30.2721  -13.9008
            30  C8y C    29.1188  -13.2276
            31  N1a N    29.1188  -11.9034
            32  C1c C    15.2278  -15.3949
            33  C1c C    15.2327  -14.0033
            34  C1b C    14.0300  -13.3034
            35  O1a O    14.0348  -11.9118
            36  N1b N    15.0148  -18.4148
            37  O1a O    16.4305  -13.3117
            38  O1a O    14.0127  -16.0832
            39  C5a C    15.0145  -19.8074
            40  O5a O    16.2205  -20.5032
            41  C1a C    13.8094  -20.5032
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Down
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15   13  16 1
            16   17  16 1 #Up
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1 #Down
            22   20  23 1 #Up
            23   21  24 1 #Down
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 2
            29   27  30 2
            30   30  31 1
            31    7  11 1
            32   20  21 1
            33   29  30 1
            34    6  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   11  36 1 #Up
            39   33  37 1 #Up
            40   32  38 1 #Down
            41   36  39 1
            42   39  40 2
            43   39  41 1
///
ENTRY       C00129                      Compound
NAME        Isopentenyl diphosphate;
            delta3-Isopentenyl diphosphate;
            delta3-Methyl-3-butenyl diphosphate
FORMULA     C5H12O7P2
MASS        246.0058
REMARK
REACTION    R01121 R01123 R01658 R01659 R02003 R02061 R03917 R05555
            R05556 R05611 R05612 R05613 R05884 R06447 R07267 R07269
            R07475 R08209 R08400 R08528 R08747 R08748 R08749 R08750
            R08751 R08752 R08753
PATHWAY     ko00900  Terpenoid backbone biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.17.1.2        2.5.1.1         2.5.1.10        2.5.1.11
            2.5.1.20        2.5.1.28        2.5.1.29        2.5.1.30
            2.5.1.31        2.5.1.33        2.5.1.68        2.5.1.-
            4.1.1.33        5.3.3.2
DBLINKS     CAS: 358-71-4
            PubChem: 3429
            ChEBI: 16584
            LipidBank: IIP0001
            KNApSAcK: C00000848
            PDB-CCD: IPE
            3DMET: B00035
            NIKKAJI: J38.556E
ATOM        14
            1   P1b P    22.4876  -17.2282
            2   O2c O    23.8598  -17.2220
            3   O2b O    22.4687  -15.7286
            4   O1c O    22.4623  -18.7968
            5   O1c O    21.1091  -17.2282
            6   P1b P    25.2321  -17.2220
            7   C1b C    21.2989  -15.0331
            8   O1c O    25.2257  -15.7097
            9   O1c O    25.2130  -18.8345
            10  O1c O    26.6043  -17.2220
            11  C1b C    20.1100  -15.7224
            12  C2c C    18.9212  -15.0331
            13  C1a C    17.7261  -15.7224
            14  C2a C    18.9212  -13.7308
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
///
ENTRY       C00130                      Compound
NAME        IMP;
            Inosinic acid;
            Inosine monophosphate;
            Inosine 5'-monophosphate;
            Inosine 5'-phosphate;
            5'-Inosinate;
            5'-Inosinic acid;
            5'-Inosine monophosphate;
            5'-IMP
FORMULA     C10H13N4O8P
MASS        348.0471
REACTION    R00181 R00720 R00961 R01126 R01127 R01128 R01130 R01131
            R01132 R01134 R01135 R01690
PATHWAY     ko00230  Purine metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04742  Taste transduction
ENZYME      1.1.1.205       1.7.1.7         2.1.2.3         2.4.1.1 (E)
            2.4.2.8         2.7.1.73        3.1.3.5         3.2.2.12
            3.5.4.6         3.5.4.10        3.5.4.17        3.6.1.5
            3.6.1.6         3.6.1.8         3.6.1.19        3.6.1.20
            6.3.4.4
DBLINKS     CAS: 131-99-7
            PubChem: 3430
            ChEBI: 17202
            KNApSAcK: C00007224
            PDB-CCD: IMP
            3DMET: B01168
            NIKKAJI: J9.493E
ATOM        23
            1   N4y N    25.9047  -15.8945
            2   C8y C    24.5916  -15.4798
            3   C1y C    24.8744  -17.9048
            4   C8x C    26.7089  -14.7949
            5   C8y C    24.5916  -14.0977
            6   N5x N    23.3979  -16.1772
            7   O2x O    23.7561  -17.0818
            8   C1y C    24.4597  -19.1801
            9   N5x N    25.9109  -13.6704
            10  C8y C    23.3979  -13.4128
            11  C8x C    22.2106  -15.4798
            12  C1y C    22.6378  -17.8796
            13  C1y C    23.0776  -19.1801
            14  O1a O    25.2701  -20.2859
            15  N4x N    22.2106  -14.0977
            16  O5x O    23.3917  -12.0433
            17  C1b C    21.3563  -17.4713
            18  O1a O    22.2922  -20.2984
            19  O2b O    20.3383  -18.0744
            20  P1b P    18.9626  -18.0744
            21  O1c O    17.5993  -18.0744
            22  O1c O    18.9626  -16.7049
            23  O1c O    18.9562  -19.4378
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    5   9 1
            24   11  15 1
            25   12  13 1
///
ENTRY       C00131                      Compound
NAME        dATP;
            2'-Deoxyadenosine 5'-triphosphate;
            Deoxyadenosine 5'-triphosphate;
            Deoxyadenosine triphosphate
FORMULA     C10H16N5O12P3
MASS        491.0008
REMARK
REACTION    R00375 R01137 R01138 R01139 R01140 R01330 R01548 R01549
            R01965 R02014 R02850 R02868 R03904
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      1.17.4.2        2.6.99.1        2.7.1.1         2.7.1.40
            2.7.1.48        2.7.4.6         2.7.7.7
DBLINKS     CAS: 1927-31-7
            PubChem: 3431
            ChEBI: 16284
            PDB-CCD: DTP
            3DMET: B01169
            NIKKAJI: J90.479A
ATOM        30
            1   N4y N    27.1598  -15.3543
            2   C8y C    28.2258  -16.0943
            3   C1y C    25.6624  -15.8438
            4   C8x C    27.6374  -13.9563
            5   C8y C    29.4607  -15.1854
            6   N5x N    28.3598  -17.5214
            7   O2x O    24.5206  -14.9932
            8   C1x C    25.2256  -17.1020
            9   N5x N    29.0879  -13.9622
            10  C8y C    30.7191  -15.7447
            11  C8x C    29.6879  -18.1098
            12  C1y C    23.4139  -15.7855
            13  C1y C    23.8449  -17.1020
            14  N5x N    30.9463  -17.3001
            15  N1a N    31.8257  -14.9175
            16  C1b C    22.0916  -15.3544
            17  O1a O    23.3964  -18.4185
            18  O2b O    21.0489  -16.2923
            19  P1b P    19.6508  -16.2923
            20  O2c O    18.2585  -16.2923
            21  O1c O    19.6449  -17.6846
            22  O1c O    19.6449  -14.9001
            23  P1b P    16.8663  -16.2866
            24  O2c O    15.4742  -16.2866
            25  O1c O    16.8606  -17.6787
            26  O1c O    16.8606  -14.8942
            27  P1b P    14.0761  -16.2806
            28  O1c O    14.0702  -17.6730
            29  O1c O    12.6838  -16.2690
            30  O1c O    14.0702  -14.8826
BOND        32
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 2
            30    5   9 1
            31   11  14 1
            32   12  13 1
///
ENTRY       C00132                      Compound
NAME        Methanol;
            Methyl alcohol
FORMULA     CH4O
MASS        32.0262
REMARK      Same as: D02309
REACTION    R00602 R00605 R00608 R00614 R01142 R01143 R01144 R01145
            R01146 R02362 R02624 R03551 R04280 R04384 R04409 R04608
            R05825 R06250 R06729 R08149 R08150 R08974 R08975 R09098
PATHWAY     ko00680  Methane metabolism
            ko00901  Indole alkaloid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.244       1.1.2.7         1.1.3.13        1.2.99.4
            1.11.1.6        1.11.1.7        1.13.11.8       1.14.13.25
            2.1.1.90        2.1.1.-         2.3.1.152       3.1.1.11
            3.1.1.44        3.1.1.59        3.1.1.61        3.1.1.78
            3.1.1.82        3.1.1.-         3.1.6.16
DBLINKS     CAS: 67-56-1
            PubChem: 3432
            ChEBI: 17790
            3DMET: B01170
            NIKKAJI: J2.364G
ATOM        2
            1   C1a C    22.1200  -14.6300
            2   O1a O    23.5200  -14.6300
BOND        1
            1     1   2 1
///
ENTRY       C00133                      Compound
NAME        D-Alanine;
            D-2-Aminopropionic acid;
            D-Ala
FORMULA     C3H7NO2
MASS        89.0477
REMARK
REACTION    R00399 R00401 R01147 R01148 R01149 R01150 R01225 R01344
            R02718 R04369 R04611 R05861 R07651 R08850
PATHWAY     ko00473  D-Alanine metabolism
            ko00550  Peptidoglycan biosynthesis
            ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.3         1.4.3.19        2.1.2.7         2.3.1.-
            2.3.2.14        2.6.1.21        2.6.1.54        3.4.13.22
            3.4.17.8        5.1.1.1         6.1.1.13        6.3.2.4
            6.3.2.16
DBLINKS     CAS: 338-69-2
            PubChem: 3433
            ChEBI: 15570
            KNApSAcK: C00019654
            PDB-CCD: DAL
            3DMET: B00036
            NIKKAJI: J9.190A
ATOM        6
            1   O6a O    22.7503  -15.7507
            2   C6a C    23.9627  -15.0506
            3   C1c C    25.1753  -15.7507
            4   C1a C    26.3878  -15.0506
            5   O6a O    23.9627  -13.6508
            6   N1a N    25.1753  -17.1506
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 1 #Up
///
ENTRY       C00134                      Compound
NAME        Putrescine;
            1,4-Butanediamine;
            1,4-Diaminobutane;
            Tetramethylenediamine;
            Butane-1,4-diamine
FORMULA     C4H12N2
MASS        88.1
REMARK
REACTION    R00018 R00670 R01151 R01152 R01153 R01154 R01155 R01156
            R01157 R01399 R01919 R01920 R01944 R07414 R08714 R09074
            R09077 R09079
PATHWAY     ko00330  Arginine and proline metabolism
            ko00480  Glutathione metabolism
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
ENZYME      1.4.3.10        1.4.3.22        1.5.3.13        1.5.3.17
            2.1.1.53        2.1.3.6         2.3.1.57        2.3.1.138
            2.5.1.16        2.5.1.44        2.5.1.45        2.6.1.29
            2.6.1.82        2.6.1.-         3.5.1.53        3.5.1.62
            3.5.3.11        4.1.1.17        6.3.1.11
DBLINKS     CAS: 110-60-1
            PubChem: 3434
            ChEBI: 17148
            KNApSAcK: C00001428
            PDB-CCD: PUT
            3DMET: B00037
            NIKKAJI: J1.979H
ATOM        6
            1   C1b C    25.0120  -16.1708
            2   C1b C    26.2280  -15.4692
            3   C1b C    23.8016  -15.4692
            4   C1b C    27.4384  -16.1708
            5   N1a N    22.5913  -16.1708
            6   N1a N    28.6487  -15.4692
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
///
ENTRY       C00135                      Compound
NAME        L-Histidine;
            (S)-alpha-Amino-1H-imidazole-4-propionic acid
FORMULA     C6H9N3O2
MASS        155.0695
REMARK      Same as: D00032
REACTION    R01158 R01159 R01160 R01161 R01163 R01164 R01166 R01167
            R01168 R01169 R01991 R01992 R03655 R08412 R08413
PATHWAY     ko00340  Histidine metabolism
            ko00410  beta-Alanine metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
ENZYME      1.1.1.23        2.1.1.44        2.1.1.-         2.3.1.33
            2.6.1.38        3.4.13.3        3.4.13.20       4.1.1.22
            4.1.1.28        4.3.1.3         6.1.1.21        6.3.2.11
DBLINKS     CAS: 71-00-1
            PubChem: 3435
            ChEBI: 15971
            KNApSAcK: C00001363
            PDB-CCD: HIS
            3DMET: B01171
            NIKKAJI: J4.881J
ATOM        11
            1   C8x C    24.1997  -18.0246
            2   N5x N    24.6612  -19.3463
            3   C8y C    26.0609  -19.3157
            4   C8x C    26.4644  -17.9751
            5   N4x N    25.3141  -17.1771
            6   C1b C    27.2524  -20.0200
            7   C1c C    28.4649  -19.3200
            8   C6a C    29.6773  -20.0200
            9   O6a O    30.8897  -19.3200
            10  O6a O    29.6773  -21.4200
            11  N1a N    28.4649  -17.9202
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    7  11 1 #Down
///
ENTRY       C00136                      Compound
NAME        Butanoyl-CoA;
            Butyryl-CoA
FORMULA     C25H42N7O17P3S
MASS        837.1571
REACTION    R01171 R01172 R01173 R01174 R01175 R01176 R01177 R01178
            R01179 R01180 R01181 R01365 R06637 R06645 R08924
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00650  Butanoate metabolism
            ko01056  Biosynthesis of type II polyketide backbone
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.10        1.2.1.57        1.3.1.44        1.3.3.6
            1.3.99.2        1.3.99.3        1.3.99.-        2.3.1.9
            2.3.1.16        2.3.1.19        2.3.3.7         2.8.3.8
            2.8.3.9         5.4.99.13       6.2.1.2         6.4.1.3
DBLINKS     PubChem: 3436
            ChEBI: 15517
            PDB-CCD: BCO
            3DMET: B04638
            NIKKAJI: J363.721B
ATOM        53
            1   N4y N    -0.7724    2.1586
            2   C1y C     0.1000    1.5690
            3   C8y C    -2.0862    2.1586
            4   C8x C    -0.7724    2.9172
            5   C1y C     0.3276    0.8655
            6   O2x O     0.7207    2.0172
            7   C8y C    -2.0862    2.9172
            8   N5x N    -2.7345    1.7759
            9   N5x N    -1.4276    3.3000
            10  C1y C     1.0931    0.8655
            11  O1a O    -0.1138    0.2586
            12  C1y C     1.3310    1.5793
            13  C8y C    -2.7345    3.2931
            14  C8x C    -3.3931    2.1586
            15  O2b O     1.5310    0.2552
            16  C1b C     2.0345    1.8000
            17  N5x N    -3.3931    2.9172
            18  N1a N    -2.7310    4.0414
            19  P1b P     2.2759    0.3310
            20  O2b O     3.0586    1.3138
            21  O1c O     2.2172    1.0448
            22  O1c O     3.0069    0.3138
            23  O1c O     2.2793   -0.4241
            24  P1b P     4.2552    1.3035
            25  O2c O     4.2586   -0.3310
            26  O1c O     4.2655    2.0345
            27  O1c O     5.0103    1.3138
            28  P1b P     4.2586   -1.8138
            29  O2b O     3.4793   -1.8000
            30  O1c O     4.2517   -2.5517
            31  O1c O     5.0138   -1.8035
            32  C1b C     2.8310   -1.4276
            33  C1d C     2.1828   -1.8000
            34  C1c C     1.5310   -1.4241
            35  C1a C     2.1828   -2.5517
            36  C1a C     2.1897   -0.9724
            37  C5a C     0.8828   -1.8000
            38  O1a O     1.5345   -0.6759
            39  N1b N     0.2345   -1.4241
            40  O5a O     0.8828   -2.5517
            41  C1b C    -0.4172   -1.8000
            42  C1b C    -1.0655   -1.4241
            43  C5a C    -1.7138   -1.8000
            44  N1b N    -2.3655   -1.4241
            45  O5a O    -1.7138   -2.5517
            46  C1b C    -3.0138   -1.8000
            47  C1b C    -3.6621   -1.4241
            48  S2a S    -4.3138   -1.8000
            49  C5a C    -4.9621   -1.4241
            50  C1b C    -5.6103   -1.8000
            51  O5a O    -4.9621   -0.6759
            52  C1b C    -6.2621   -1.4241
            53  C1a C    -6.9103   -1.8000
BOND        55
            1     2   1 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   12  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1
///
ENTRY       C00137                      Compound
NAME        myo-Inositol;
            D-myo-Inositol;
            1D-myo-Inositol;
            L-myo-Inositol;
            1L-myo-Inositol;
            meso-Inositol;
            Inositol;
            Dambose;
            Cyclohexitol;
            Meat sugar;
            Bios I
FORMULA     C6H12O6
MASS        180.0634
REMARK      Same as: D08079
REACTION    R01182 R01183 R01184 R01185 R01186 R01187 R01188 R01189
            R01190 R01192 R01193 R01194 R01802 R02411 R03418 R04333
            R06042 R06071 R06093 R06214 R07279 R07343
PATHWAY     ko00052  Galactose metabolism
            ko00053  Ascorbate and aldarate metabolism
            ko00521  Streptomycin biosynthesis
            ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04070  Phosphatidylinositol signaling system
ENZYME      1.1.1.18        1.13.99.1       2.1.1.39        2.1.1.40
            2.1.1.129       2.3.1.72        2.4.1.67        2.4.1.82
            2.4.1.123       2.7.1.64        2.7.8.11        3.1.3.25
            3.1.4.44        3.2.1.22
DBLINKS     CAS: 87-89-8
            PubChem: 3437
            ChEBI: 17268
            KNApSAcK: C00001164
            PDB-CCD: INS
            3DMET: B00038
            NIKKAJI: J4.282J
ATOM        12
            1   C1y C    29.2269  -13.7373
            2   C1y C    30.4080  -13.0526
            3   C1y C    29.2269  -15.1195
            4   O1a O    27.8341  -13.1172
            5   C1y C    31.6078  -13.7373
            6   O1a O    30.4017  -11.6894
            7   C1y C    30.4080  -15.8167
            8   O1a O    27.8996  -15.7979
            9   C1y C    31.6078  -15.1195
            10  O1a O    32.8589  -13.0526
            11  O1a O    30.4017  -17.1799
            12  O1a O    32.7889  -15.7979
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C00138                      Compound
NAME        Reduced ferredoxin
REACTION    R00002 R00019 R00021 R00790 R00791 R00859 R01195 R01196
            R01197 R01199 R01217 R02218 R02550 R02675 R02843 R03164
            R03329 R03569 R03600 R03611 R03678 R03851 R04850 R05185
            R05496 R05739 R05817 R05818 R05819 R05875 R07157 R07158
            R07159 R07160 R07161 R07409 R08566 R08567 R08571 R08689
            R09053 R09060
PATHWAY     ko00680  Methane metabolism
            ko00720  Reductive carboxylate cycle (CO2 fixation)
ENZYME      1.2.7.1         1.2.7.2         1.2.7.3         1.2.7.4
            1.2.7.5         1.2.7.6         1.2.7.7         1.2.7.8
            1.3.7.1         1.3.7.2         1.3.7.3         1.3.7.4
            1.3.7.5         1.4.7.1         1.5.7.1         1.7.7.1
            1.7.7.2         1.8.7.1         1.12.7.2        1.14.15.4
            1.14.15.7       1.14.15.-       1.17.7.1        1.17.99.1
            1.18.1.2        1.18.1.3        1.18.6.1
DBLINKS     PubChem: 3438
            ChEBI: 17513
///
ENTRY       C00139                      Compound
NAME        Oxidized ferredoxin
REACTION    R00002 R00019 R00021 R00790 R00791 R00859 R01195 R01196
            R01197 R01199 R01217 R02218 R02550 R02675 R02843 R03164
            R03329 R03569 R03600 R03611 R03678 R03851 R04850 R05185
            R05496 R05739 R05817 R05818 R05819 R05875 R07157 R07158
            R07159 R07160 R07161 R07409 R08566 R08567 R08571 R08689
            R09053 R09060
PATHWAY     ko00680  Methane metabolism
ENZYME      1.2.7.1         1.2.7.2         1.2.7.3         1.2.7.4
            1.2.7.5         1.2.7.6         1.2.7.7         1.2.7.8
            1.3.7.1         1.3.7.2         1.3.7.3         1.3.7.4
            1.3.7.5         1.4.7.1         1.5.7.1         1.7.7.1
            1.7.7.2         1.8.7.1         1.12.7.2        1.14.15.4
            1.14.15.7       1.14.15.-       1.17.7.1        1.17.99.1
            1.18.1.2        1.18.1.3        1.18.6.1
DBLINKS     PubChem: 3439
            ChEBI: 17908
///
ENTRY       C00140                      Compound
NAME        N-Acetyl-D-glucosamine;
            N-Acetylchitosamine;
            2-Acetamido-2-deoxy-D-glucose;
            GlcNAc
FORMULA     C8H15NO6
MASS        221.0899
REMARK
REACTION    R00022 R01200 R01201 R01202 R01203 R01204 R01205 R01206
            R01207 R01266 R04373 R05199 R05326 R06055 R06057 R06081
            R06141 R07816 R08968
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko02010  ABC transporters
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.1.1.240       1.1.3.29        2.3.1.3         2.4.1.90
            2.4.1.211       2.7.1.59        2.7.1.69        2.7.1.162
            3.1.4.45        3.2.1.14        3.2.1.50        3.2.1.52
            3.2.2.11        3.5.1.33        5.1.3.8
DBLINKS     CAS: 7512-17-6
            PubChem: 3440
            ChEBI: 506227
            3DMET: B04639
            NIKKAJI: J81.413J
ATOM        15
            1   C1y C    26.0866  -15.1433
            2   C1y C    24.9084  -15.8259
            3   C1y C    26.0866  -13.7900
            4   N1b N    27.1250  -16.1642
            5   C1y C    23.7475  -15.1433
            6   O1a O    24.9141  -17.1733
            7   O2x O    24.9084  -13.1075
            8   O1a O    27.2651  -13.1075
            9   C5a C    28.4609  -16.8991
            10  C1y C    23.7475  -13.7900
            11  O1a O    22.5808  -15.8259
            12  C1a C    29.7676  -16.2224
            13  O5a O    28.4667  -18.5500
            14  C1b C    22.5808  -13.1075
            15  O1a O    21.5484  -13.9942
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Either
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1
///
ENTRY       C00141                      Compound
NAME        3-Methyl-2-oxobutanoic acid;
            3-Methyl-2-oxobutyric acid;
            3-Methyl-2-oxobutanoate;
            2-Oxo-3-methylbutanoate;
            2-Oxoisovalerate;
            2-Oxoisopentanoate;
            alpha-Ketovaline;
            2-Ketovaline;
            2-Keto-3-methylbutyric acid
FORMULA     C5H8O3
MASS        116.0473
REMARK
REACTION    R01209 R01210 R01211 R01212 R01213 R01214 R01215 R01216
            R01226 R01434 R01701 R02200 R04441 R07160 R07599
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko00290  Valine, leucine and isoleucine biosynthesis
            ko00770  Pantothenate and CoA biosynthesis
            ko00966  Glucosinolate biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.84        1.2.1.25        1.2.4.4         1.2.7.7
            1.4.1.8         1.4.1.9         2.1.2.11        2.3.3.13
            2.6.1.6         2.6.1.32        2.6.1.42        2.6.1.66
            4.1.2.12        4.2.1.9
DBLINKS     CAS: 759-05-7
            PubChem: 3441
            ChEBI: 11851 16530
            LIPIDMAPS: LMFA01020274
            LipidBank: DFA0388
            KNApSAcK: C00007623
            PDB-CCD: KIV
            3DMET: B00039
            NIKKAJI: J39.558G
ATOM        8
            1   C5a C    22.1200  -16.5574
            2   C1c C    20.9110  -15.8564
            3   C6a C    23.3290  -15.8564
            4   O5a O    22.1200  -18.2327
            5   C1a C    19.6957  -16.5574
            6   C1a C    20.9110  -14.4546
            7   O6a O    24.5443  -16.5574
            8   O6a O    23.3290  -14.4546
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
///
ENTRY       C00143                      Compound
NAME        5,10-Methylenetetrahydrofolate;
            (6R)-5,10-Methylenetetrahydrofolate;
            5,10-Methylene-THF
FORMULA     C20H23N7O6
MASS        457.171
REACTION    R00945 R01217 R01218 R01220 R01221 R01224 R01225 R01226
            R01669 R01670 R02101 R03704 R04125 R06613 R07168 R09093
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00670  One carbon pool by folate
            ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.4.2         1.5.1.5         1.5.1.15        1.5.1.20
            1.5.7.1         1.8.1.4         2.1.1.45        2.1.1.54
            2.1.1.74        2.1.1.148       2.1.2.1         2.1.2.7
            2.1.2.8         2.1.2.10        2.1.2.11
DBLINKS     CAS: 3432-99-3
            PubChem: 3443
            ChEBI: 1989
            KNApSAcK: C00007250
            PDB-CCD: MEF MHF
            3DMET: B04640
            NIKKAJI: J356.347B
ATOM        33
            1   N1y N    19.7924  -22.6891
            2   C8y C    18.5942  -21.9990
            3   C1y C    21.1318  -21.9393
            4   C1x C    19.7924  -24.0531
            5   C8y C    18.5942  -20.6291
            6   C8y C    17.4018  -22.6950
            7   C1x C    21.9060  -23.1736
            8   C1x C    21.1259  -20.5520
            9   N1y N    21.1797  -24.4490
            10  N1x N    19.7864  -19.9331
            11  N5x N    17.4018  -19.9505
            12  N4x N    16.2270  -21.9990
            13  O5x O    17.4018  -24.0531
            14  C8y C    22.3603  -25.0155
            15  C8y C    16.2270  -20.6291
            16  C8x C    22.9383  -23.8231
            17  C8x C    23.0446  -26.2077
            18  N1a N    15.0465  -19.9505
            19  C8x C    24.4205  -23.7705
            20  C8x C    24.4145  -26.2077
            21  C8y C    25.0988  -25.0271
            22  C5a C    26.2794  -24.3545
            23  N1b N    27.6669  -25.0749
            24  O5a O    26.2794  -22.9963
            25  C1c C    29.3380  -24.3953
            26  C1b C    30.5128  -25.0808
            27  C6a C    29.3380  -23.0384
            28  C1b C    31.6935  -24.4011
            29  O6a O    30.5187  -22.3644
            30  O6a O    28.1632  -22.3587
            31  C6a C    32.8682  -25.0866
            32  O6a O    32.9195  -26.4377
            33  O6a O    34.0431  -24.4011
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    9  14 1
            14   11  15 2
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   28  31 1
            31   31  32 1
            32   31  33 2
            33    7   9 1
            34    8  10 1
            35   12  15 1
            36   20  21 2
///
ENTRY       C00144                      Compound
NAME        GMP;
            Guanosine 5'-phosphate;
            Guanosine monophosphate;
            Guanosine 5'-monophosphate;
            Guanylic acid
FORMULA     C10H14N5O8P
MASS        363.058
REMARK
REACTION    R00328 R00332 R00426 R00881 R01134 R01227 R01228 R01229
            R01230 R01231 R01232 R01233 R01234 R03924 R05223
PATHWAY     ko00230  Purine metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01100  Metabolic pathways
            ko04742  Taste transduction
            ko04744  Phototransduction
ENZYME      1.7.1.7         2.4.2.7         2.4.2.8         2.4.2.22
            2.7.1.73        2.7.4.8         2.7.8.9         2.7.8.26
            3.1.3.5         3.1.4.17        3.1.4.35        3.6.1.5
            3.6.1.6         3.6.1.8         3.6.1.17        3.6.1.19
            3.6.1.21        3.6.1.42        3.6.1.-         6.3.4.1
            6.3.5.2
DBLINKS     CAS: 85-32-5
            PubChem: 3444
            ChEBI: 17345
            KNApSAcK: C00019635
            PDB-CCD: 5GP G G25
            3DMET: B01172
            NIKKAJI: J10.615A
ATOM        24
            1   C8y C    27.5972  -22.5630
            2   N4y N    26.5331  -21.8146
            3   C8y C    28.8365  -21.6451
            4   N5x N    27.7316  -23.9836
            5   C1y C    25.2470  -22.2414
            6   C8x C    27.0124  -20.4232
            7   N5x N    28.4623  -20.4290
            8   C8y C    30.0875  -22.2763
            9   C8y C    29.0528  -24.5624
            10  O2x O    24.1128  -21.3820
            11  C1y C    24.8143  -23.4924
            12  N4x N    30.2513  -23.6913
            13  O5x O    31.1984  -21.3762
            14  N1a N    29.2049  -25.9479
            15  C1y C    23.0079  -22.1829
            16  C1y C    23.4287  -23.4924
            17  O1a O    25.6269  -24.6209
            18  C1b C    21.6866  -21.7445
            19  O1a O    22.9902  -24.8079
            20  O2b O    20.6401  -22.6798
            21  P1b P    19.2486  -22.6798
            22  O1c O    19.2429  -24.0712
            23  O1c O    17.8572  -22.6798
            24  O1c O    19.2429  -21.2884
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   15  18 1 #Up
            18   16  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24    6   7 2
            25    9  12 1
            26   15  16 1
///
ENTRY       C00145                      Compound
NAME        Thiol;
            Mercaptan
FORMULA     HSR
REACTION    R01235 R01236 R01237 R02418
ENZYME      2.1.1.9         2.8.2.16        3.1.2.15        3.2.1.147
            3.4.13.3 (E)    3.4.13.9 (E)    4.2.1.32 (C)
DBLINKS     PubChem: 3445
            ChEBI: 29256
ATOM        2
            1   R   R     4.2935  -12.1000
            2   S1a S     5.1190  -12.1000
BOND        1
            1     1   2 1
///
ENTRY       C00146                      Compound
NAME        Phenol;
            Benzenol;
            Hydroxybenzene;
            Phenic acid;
            Phenylic acid
FORMULA     C6H6O
MASS        94.0419
REMARK      Same as: D00033 D06535 D06536
REACTION    R00728 R00815 R01238 R01239 R01241 R05625 R07697
PATHWAY     ko00350  Tyrosine metabolism
            ko00626  Naphthalene and anthracene degradation
            ko00632  Benzoate degradation via CoA ligation
ENZYME      1.14.13.7       1.14.-.-        2.1.1.25        2.7.9.-
            3.1.1.2         4.1.1.61        4.1.99.2
DBLINKS     CAS: 108-95-2
            PubChem: 3446
            ChEBI: 15882
            KNApSAcK: C00002664
            PDB-CCD: IPH
            3DMET: B00040
            NIKKAJI: J2.873H
ATOM        7
            1   C8y C    24.5637  -18.4566
            2   C8x C    23.3622  -19.1533
            3   C8x C    25.7843  -19.1533
            4   O1a O    24.5637  -17.0698
            5   C8x C    23.3622  -20.5592
            6   C8x C    25.7843  -20.5592
            7   C8x C    24.5637  -21.2686
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1
///
ENTRY       C00147                      Compound
NAME        Adenine;
            6-Aminopurine
FORMULA     C5H5N5
MASS        135.0545
REMARK      Same as: D00034
REACTION    R00182 R00190 R00194 R01244 R01245 R01401 R01402 R01561
            R02557 R05708
PATHWAY     ko00230  Purine metabolism
            ko00908  Zeatin biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.5.99.12       2.4.2.1         2.4.2.7         2.4.2.8
            2.4.2.28        3.2.2.1         3.2.2.4         3.2.2.7
            3.2.2.8         3.2.2.9         3.2.2.16        3.5.4.2
DBLINKS     CAS: 73-24-5
            PubChem: 3447
            ChEBI: 16708
            KNApSAcK: C00001490
            PDB-CCD: ADE
            3DMET: B00041
            NIKKAJI: J5.257D
ATOM        10
            1   C8y C    13.0900  -16.9400
            2   C8y C    13.0900  -18.3400
            3   N5x N    14.3024  -19.0400
            4   C8x C    15.5149  -18.3400
            5   N5x N    15.5149  -16.9400
            6   C8y C    14.3024  -16.2400
            7   N5x N    11.7585  -16.5074
            8   C8x C    10.9356  -17.6400
            9   N4x N    11.7585  -18.7726
            10  N1a N    14.3024  -14.8402
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    2   9 1
            11    6  10 1
///
ENTRY       C00148                      Compound
NAME        L-Proline;
            2-Pyrrolidinecarboxylic acid
FORMULA     C5H9NO2
MASS        115.0633
REMARK      Same as: D00035
REACTION    R00135 R00671 R01246 R01248 R01249 R01251 R01252 R01253
            R01255 R03661 R06746
PATHWAY     ko00330  Arginine and proline metabolism
            ko00401  Novobiocin biosynthesis
            ko00970  Aminoacyl-tRNA biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
ENZYME      1.5.1.1         1.5.1.2         1.5.99.8        1.14.11.2
            3.4.11.5        4.3.1.12        5.1.1.4         6.1.1.15
DBLINKS     CAS: 147-85-3
            PubChem: 3448
            ChEBI: 17203
            KNApSAcK: C00001388
            PDB-CCD: PRO
            3DMET: B01173
            NIKKAJI: J9.117K
ATOM        8
            1   C1y C    25.4916  -18.5732
            2   C6a C    24.2827  -17.8782
            3   C1x C    27.6114  -18.5732
            4   N1x N    25.4916  -19.7936
            5   O6a O    23.0739  -18.5732
            6   O6a O    24.2827  -16.4766
            7   C1x C    27.6114  -19.7936
            8   C1x C    26.5544  -20.4068
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   8 1
///
ENTRY       C00149                      Compound
NAME        (S)-Malate;
            L-Malate;
            L-Apple acid;
            L-Malic acid;
            L-2-Hydroxybutanedioic acid;
            Malate;
            Malic acid
FORMULA     C4H6O5
MASS        134.0215
REACTION    R00214 R00216 R00342 R00343 R00360 R00361 R00406 R00472
            R01082 R01256 R01257 R01447 R03323
PATHWAY     ko00020  Citrate cycle (TCA cycle)
            ko00620  Pyruvate metabolism
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00680  Methane metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02020  Two-component system
            ko04964  Proximal tubule bicarbonate reclamation
            ko05200  Pathways in cancer
            ko05211  Renal cell carcinoma
ENZYME      1.1.1.37        1.1.1.38        1.1.1.39        1.1.1.40
            1.1.1.82        1.1.3.3         1.1.5.4         1.1.99.7
            2.3.1.92        2.3.3.9         2.8.3.-         4.2.1.2
            6.2.1.9
DBLINKS     CAS: 97-67-6
            PubChem: 3449
            ChEBI: 30797
            KNApSAcK: C00001192
            PDB-CCD: LMR
            3DMET: B00042
            NIKKAJI: J74.430A
ATOM        9
            1   C1c C    25.0942  -18.6205
            2   C1b C    26.2953  -19.3132
            3   C6a C    23.8998  -19.3132
            4   O1a O    25.0942  -17.2355
            5   C6a C    27.4897  -18.6205
            6   O6a O    22.7052  -18.6143
            7   O6a O    23.8360  -20.8303
            8   O6a O    28.6842  -19.3132
            9   O6a O    27.4834  -17.2355
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C00150                      Compound
NAME        Molybdenum
FORMULA     Mo
MASS        97.9054
ENZYME      1.2.3.1 (C)     1.2.3.7 (C)     1.2.3.8 (C)     1.2.99.5 (C)
            1.7.1.1 (C)     1.7.1.3 (C)     1.7.7.2 (C)     1.7.99.4 (C)
            1.8.1.3 (C)     1.8.3.1 (C)     1.17.3.2 (C)    1.18.6.1 (C)
            1.19.6.1 (C)
DBLINKS     CAS: 7439-98-7
            PubChem: 3450
            ChEBI: 28685
            PDB-CCD: 4MO 6MO MO
            NIKKAJI: J53.725J
ATOM        1
            1   Z   Mo   22.1200  -16.1700
BOND        0
///
ENTRY       C00151                      Compound
NAME        L-Amino acid;
            L-2-Amino acid
FORMULA     C2H4NO2R
REACTION    R01258 R01259 R01260 R01261 R01262 R01263 R01264 R01265
            R01343 R01346 R03749 R05782 R06669 R07642 R08618 R08622
            R08626 R08630 R08638 R08643 R08647
PATHWAY     ko00460  Cyanoamino acid metabolism
            ko00480  Glutathione metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
ENZYME      1.4.1.5         1.4.3.2         1.5.3.2         1.14.13.-
            2.3.2.2         2.3.2.4         2.6.1.12        2.6.1.13
            2.6.1.14        2.6.1.-         3.5.1.14        3.5.1.87
            5.1.1.10        6.3.2.28
DBLINKS     PubChem: 3451
            ChEBI: 15705
ATOM        6
            1   C1c C    21.5154  -15.8226
            2   C6a C    22.7246  -16.5174
            3   N1a N    20.2994  -16.5174
            4   R   R    21.5154  -14.3503
            5   O6a O    22.7246  -18.0597
            6   O6a O    23.9406  -15.8226
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
///
ENTRY       C00152                      Compound
NAME        L-Asparagine;
            2-Aminosuccinamic acid
FORMULA     C4H8N2O3
MASS        132.0535
REMARK
REACTION    R00482 R00483 R00485 R00578 R01266 R01267 R01346 R01485
            R03648
PATHWAY     ko00250  Alanine, aspartate and glutamate metabolism
            ko00253  Tetracycline biosynthesis
            ko00460  Cyanoamino acid metabolism
            ko00910  Nitrogen metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.3.2.7         2.6.1.14        3.2.2.11        3.5.1.1
            3.5.1.38        4.2.1.65        6.1.1.22        6.3.1.1
            6.3.1.4         6.3.5.4
DBLINKS     CAS: 70-47-3
            PubChem: 3452
            ChEBI: 17196
            KNApSAcK: C00001341
            PDB-CCD: ASN
            3DMET: B00043
            NIKKAJI: J9.178B
ATOM        9
            1   C1c C    23.2814  -17.1616
            2   C1b C    24.4759  -16.4741
            3   N1a N    23.3514  -18.6764
            4   C5a C    25.6645  -17.1733
            5   N1a N    26.9230  -16.4798
            6   O5a O    25.6819  -18.5133
            7   C6a C    22.0710  -16.4981
            8   O6a O    20.8493  -17.2399
            9   O6a O    22.0402  -15.1200
BOND        8
            1     1   2 1
            2     1   3 1 #Down
            3     2   4 1
            4     4   5 1
            5     4   6 2
            6     1   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C00153                      Compound
NAME        Nicotinamide;
            Nicotinic acid amide;
            Niacinamide;
            Vitamin PP
FORMULA     C6H6N2O
MASS        122.048
REMARK      Same as: D00036
REACTION    R00102 R00119 R00555 R01268 R01269 R01270 R01271 R01273
            R02294 R03447 R04074 R04176
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.1         2.4.2.1         2.4.2.12        2.4.2.30
            2.4.2.31        2.4.2.36        2.4.2.37        3.2.2.1
            3.2.2.5         3.2.2.6         3.2.2.14        3.5.1.19
DBLINKS     CAS: 98-92-0
            PubChem: 3453
            ChEBI: 17154
            KNApSAcK: C00000209
            PDB-CCD: NCA
            3DMET: B00044
            NIKKAJI: J3.988H
ATOM        9
            1   C8y C    25.1300  -17.0100
            2   C8x C    23.8700  -16.3100
            3   C8x C    25.1300  -18.4100
            4   C5a C    26.3200  -16.3100
            5   C8x C    22.6800  -17.0100
            6   N5x N    23.8700  -19.1100
            7   N1a N    27.5100  -17.0100
            8   O5a O    26.3200  -14.9100
            9   C8x C    22.6800  -18.4100
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 2
///
ENTRY       C00154                      Compound
NAME        Palmitoyl-CoA;
            Hexadecanoyl-CoA
FORMULA     C37H66N7O17P3S
MASS        1005.3449
REMARK
REACTION    R01274 R01277 R01278 R01279 R01280 R01281 R01282 R01923
            R01952 R02138 R02367 R02375 R04021 R04022 R05918 R07758
            R08381
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko00563  Glycosylphosphatidylinositol(GPI)-anchor biosynthesis
            ko00600  Sphingolipid metabolism
            ko01040  Biosynthesis of unsaturated fatty acids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
ENZYME      1.2.1.42        1.3.1.8         1.3.1.38        1.3.3.6
            1.3.99.3        1.3.99.13       1.3.99.-        2.3.1.21
            2.3.1.50        2.3.1.76        2.3.1.96        2.3.1.100
            2.3.1.123       2.3.1.139       2.3.1.142       2.3.1.-
            2.3.-.-         3.1.2.2         3.1.2.22        6.2.1.3
DBLINKS     CAS: 1763-10-6
            PubChem: 3454
            ChEBI: 15525
            LIPIDMAPS: LMFA07050002
            KNApSAcK: C00007462
            3DMET: B04641
            NIKKAJI: J207.891K
ATOM        65
            1   N4y N    -0.3310    2.3034
            2   C1y C    -0.6345    1.0345
            3   C8y C    -1.6069    2.3034
            4   C8x C    -0.3276    3.0414
            5   O2x O    -1.2345    1.4724
            6   C1y C    -0.8552    0.3517
            7   C8y C    -1.6069    3.0414
            8   N5x N    -2.2448    1.9310
            9   N5x N    -0.9655    3.4138
            10  C1y C    -1.8310    1.0483
            11  C1y C    -1.6000    0.3517
            12  O1a O    -0.4241   -0.2379
            13  C8y C    -2.2448    3.4069
            14  C8x C    -2.8759    2.3034
            15  C1b C    -2.5138    1.2621
            16  O2b O    -1.9724   -0.1724
            17  N5x N    -2.8759    3.0414
            18  N1a N    -2.2483    4.1345
            19  O2b O    -3.5103    0.7897
            20  P1b P    -2.7483   -0.1690
            21  P1b P    -4.6759    0.7759
            22  O1c O    -2.7379    0.5724
            23  O1c O    -3.4034   -0.1621
            24  O1c O    -2.7552   -0.9000
            25  O2c O    -4.6759   -0.7690
            26  O1c O    -4.6862    1.4897
            27  O1c O    -5.4069    0.7897
            28  P1b P    -4.6724   -2.2552
            29  O2b O    -3.9310   -2.2552
            30  O1c O    -4.6828   -3.1172
            31  O1c O    -5.4483   -2.2586
            32  C1b C    -3.2828   -1.8759
            33  C1d C    -2.6517   -2.2414
            34  C1c C    -2.0172   -1.8759
            35  C1a C    -2.6379   -2.9759
            36  C1a C    -2.6793   -1.4724
            37  C5a C    -1.3862   -2.2414
            38  O1a O    -2.0172   -1.1483
            39  N1b N    -0.7552   -1.8759
            40  O5a O    -1.3862   -2.9724
            41  C1b C    -0.1241   -2.2414
            42  C1b C     0.5103   -1.8759
            43  C5a C     1.1414   -2.2414
            44  N1b N     1.7724   -1.8759
            45  O5a O     1.1414   -2.9724
            46  C1b C     2.4035   -2.2414
            47  C1b C     3.0345   -1.8759
            48  S2a S     3.6690   -2.2414
            49  C5a C     4.3000   -1.8759
            50  C1b C     4.9310   -2.2414
            51  O5a O     4.3000   -1.1448
            52  C1b C     5.5621   -1.8759
            53  C1b C     5.5621   -1.1448
            54  C1b C     6.1966   -0.7828
            55  C1b C     6.1966   -0.0517
            56  C1b C     6.8276    0.3138
            57  C1b C     6.8276    1.0414
            58  C1b C     6.1966    1.4069
            59  C1b C     6.1966    2.1379
            60  C1b C     5.5621    2.5000
            61  C1b C     4.9310    2.1379
            62  C1b C     4.3000    2.5000
            63  C1b C     3.6690    2.1379
            64  C1b C     3.0345    2.5000
            65  C1a C     2.4035    2.1379
BOND        67
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65    7   9 1
            66   10  11 1
            67   14  17 1
///
ENTRY       C00155                      Compound
NAME        L-Homocysteine;
            L-2-Amino-4-mercaptobutyric acid
FORMULA     C4H9NO2S
MASS        135.0354
REMARK
REACTION    R00192 R00650 R00946 R01283 R01285 R01286 R01287 R01288
            R01289 R01290 R01291 R01292 R02026 R02821 R04153 R04405
            R08633
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00920  Sulfur metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.8.4.1         2.1.1.3         2.1.1.5         2.1.1.10
            2.1.1.13        2.1.1.14        2.5.1.48        2.5.1.49
            2.5.1.-         3.3.1.1         4.2.1.22        4.4.1.2
            4.4.1.8         4.4.1.21
DBLINKS     CAS: 6027-13-0
            PubChem: 3455
            ChEBI: 17588
            KNApSAcK: C00001365
            PDB-CCD: HCS
            3DMET: B01174
            NIKKAJI: J228C
ATOM        8
            1   O6a O    18.9700  -15.1200
            2   C6a C    20.1824  -14.4200
            3   C1c C    21.3949  -15.1200
            4   C1b C    22.6073  -14.4200
            5   C1b C    23.8197  -15.1200
            6   S1a S    25.0322  -14.4200
            7   O6a O    20.1824  -13.0202
            8   N1a N    21.3949  -16.5198
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Down
///
ENTRY       C00156                      Compound
NAME        4-Hydroxybenzoate;
            Hydroxybenzoic acid;
            4-Hydroxybenzoic acid;
            Hydroxybenzenecarboxylic acid
FORMULA     C7H6O3
MASS        138.0317
REACTION    R01238 R01293 R01294 R01295 R01296 R01297 R01298 R01299
            R01300 R01301 R01302 R01303 R01304 R01305 R01306 R01307
            R01308 R05000 R05603 R05615 R05616 R06889 R07273 R09039
            R09040 R09105
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00360  Phenylalanine metabolism
            ko00362  Benzoate degradation via hydroxylation
            ko00363  Bisphenol A degradation
            ko00622  Toluene and xylene degradation
            ko00623  2,4-Dichlorobenzoate degradation
            ko00632  Benzoate degradation via CoA ligation
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            map07110  Benzoic acid family
ENZYME      1.2.1.7         1.2.1.28        1.2.1.64        1.13.11.41
            1.13.-.-        1.14.13.2       1.14.13.12      1.14.13.33
            1.14.13.64      1.14.99.15      1.14.99.-       2.4.1.194
            2.5.1.39        2.5.1.-         3.1.1.-         3.1.2.23
            3.2.1.-         3.8.1.6         4.1.1.61        4.1.3.40
            6.2.1.27        6.4.1.-
DBLINKS     CAS: 99-96-7
            PubChem: 3456
            ChEBI: 30763
            KNApSAcK: C00000856
            PDB-CCD: PHB
            3DMET: B00045
            NIKKAJI: J43.201F
ATOM        10
            1   C8y C    25.6200  -14.7656
            2   C6a C    25.6137  -13.3697
            3   C8x C    24.4098  -15.4637
            4   C8x C    26.8430  -15.4637
            5   O6a O    24.4098  -12.6779
            6   O6a O    26.8174  -12.6716
            7   C8x C    24.4098  -16.8659
            8   C8x C    26.8430  -16.8659
            9   C8y C    25.6200  -17.5831
            10  O1a O    25.6137  -18.9727
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2
///
ENTRY       C00157                      Compound
NAME        Phosphatidylcholine;
            Lecithin;
            Phosphatidyl-N-trimethylethanolamine;
            1,2-Diacyl-sn-glycero-3-phosphocholine;
            Choline phosphatide;
            3-sn-Phosphatidylcholine
FORMULA     C10H18NO8PR2
REMARK
REACTION    R01309 R01310 R01312 R01313 R01314 R01315 R01316 R01317
            R01318 R01319 R01320 R01321 R02114 R04227 R04514 R05794
            R07064 R07377 R07859 R07860 R08387 R08969
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko00590  Arachidonic acid metabolism
            ko00591  Linoleic acid metabolism
            ko00592  alpha-Linolenic acid metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.71        2.3.1.23        2.3.1.43        2.3.1.62
            2.3.1.83        2.3.1.135       2.7.8.2         2.7.8.24
            2.7.8.27        3.1.1.4         3.1.1.5         3.1.1.32
            3.1.4.3         3.1.4.4
DBLINKS     CAS: 8002-43-5
            PubChem: 3457
            ChEBI: 16110 49183
            LIPIDMAPS: LMGP01010000
            LipidBank: PGP2001
ATOM        22
            1   P1b P    22.3185  -17.9800
            2   O2b O    20.9987  -17.9800
            3   O2b O    23.6441  -17.9800
            4   O1c O    22.3126  -19.3173 #-
            5   O1c O    22.3243  -16.6602
            6   C1b C    19.6787  -17.9800
            7   C1b C    24.7888  -17.3260
            8   C1c C    19.6671  -16.1522
            9   C1b C    25.9334  -17.9800
            10  O7a O    18.1137  -16.1813
            11  C1b C    19.6787  -14.4409
            12  N1d N    27.0840  -17.3260 #+
            13  C7a C    16.7879  -16.1813
            14  O7a O    20.9987  -14.4409
            15  C1a C    28.8301  -17.8574
            16  C1a C    27.0840  -16.0062
            17  C1a C    27.4227  -18.6048
            18  O6a O    16.7763  -14.8555
            19  R   R    15.4681  -16.1813
            20  C7a C    22.3185  -14.4409
            21  O6a O    22.3126  -13.1211
            22  R   R    23.6441  -14.4409
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 2
            18   13  19 1
            19   14  20 1
            20   20  21 2
            21   20  22 1
///
ENTRY       C00158                      Compound
NAME        Citrate;
            Citric acid;
            2-Hydroxy-1,2,3-propanetricarboxylic acid;
            2-Hydroxytricarballylic acid
FORMULA     C6H8O7
MASS        192.027
REMARK      Same as: D00037
REACTION    R00351 R00352 R00362 R01322 R01323 R01324 R01325 R04357
PATHWAY     ko00020  Citrate cycle (TCA cycle)
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02020  Two-component system
ENZYME      2.3.3.1         2.3.3.3         2.3.3.8         2.8.3.10
            3.4.13.20 (C)   4.1.3.6         4.2.1.3         4.2.1.4
            6.2.1.18        6.3.2.27
DBLINKS     CAS: 77-92-9
            PubChem: 3458
            ChEBI: 30769
            KNApSAcK: C00007619
            PDB-CCD: CIT
            3DMET: B00046
            NIKKAJI: J2.824J
ATOM        13
            1   C1d C    28.0765  -18.7945
            2   C1b C    26.8653  -19.4908
            3   C1b C    29.2878  -19.4848
            4   C6a C    28.7670  -17.5773
            5   O1a O    27.3684  -17.5773
            6   C6a C    25.6598  -18.8003
            7   C6a C    29.2761  -20.8835
            8   O6a O    28.0589  -16.3603
            9   O6a O    30.1714  -17.5773
            10  O6a O    24.4487  -19.5025
            11  O6a O    25.7181  -17.4019
            12  O6a O    30.4874  -21.5856
            13  O6a O    28.0589  -21.5797
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
///
ENTRY       C00159                      Compound
NAME        D-Mannose;
            Mannose;
            Seminose;
            Carubinose
FORMULA     C6H12O6
MASS        180.0634
REMARK
REACTION    R00877 R01326 R01327 R01328 R01329 R01330 R01331 R01332
            R02630 R05698 R05816 R05982 R05984 R06142 R06149 R06150
            R06151 R06207 R06722 R07135 R08405 R08613 R08614 R08717
            R08718
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00052  Galactose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
            ko02060  Phosphotransferase system (PTS)
            ko04142  Lysosome
ENZYME      1.1.1.255       1.1.3.40        2.7.1.1         2.7.1.7
            2.7.1.61        2.7.1.69        3.1.4.49        3.2.1.22
            3.2.1.24        3.2.1.25        3.2.1.77        3.2.1.78
            3.2.1.113       3.2.1.114       3.2.1.137       5.3.1.7
DBLINKS     CAS: 3458-28-4 31103-86-3
            PubChem: 3459
            ChEBI: 4208
            KNApSAcK: C00001126
            3DMET: B04642
            NIKKAJI: J82.111J
ATOM        12
            1   C1y C    24.9781  -14.4372
            2   C1y C    24.9781  -15.8377
            3   O2x O    26.1860  -13.7370
            4   C1b C    23.7643  -13.7370
            5   C1y C    26.1860  -16.5379
            6   O1a O    23.7643  -16.5379
            7   C1y C    27.4055  -14.4372
            8   O1a O    22.7023  -14.6474
            9   C1y C    27.4055  -15.8377
            10  O1a O    26.1860  -17.9383
            11  O1a O    28.6134  -13.7370
            12  O1a O    28.6134  -16.5379
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Up
            12    7   9 1
///
ENTRY       C00160                      Compound
NAME        Glycolate;
            Glycolic acid;
            Hydroxyacetic acid
FORMULA     C2H4O3
MASS        76.016
REACTION    R00465 R00475 R00476 R00717 R01333 R01334 R01335 R01336
            R02336 R02857 R05287
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00631  1,2-Dichloroethane degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.26        1.1.1.29        1.1.1.79        1.1.3.15
            1.1.99.14       1.2.1.21        3.1.3.18        3.7.1.-
            3.8.1.2         3.8.1.3         4.2.99.12
DBLINKS     CAS: 79-14-1
            PubChem: 3460
            ChEBI: 17497
            LipidBank: DFA0267
            KNApSAcK: C00007461
            PDB-CCD: GOA
            3DMET: B01175
            NIKKAJI: J1.494J
ATOM        5
            1   C6a C    26.2436  -16.1700
            2   C1b C    25.0375  -16.8749
            3   O6a O    27.4497  -16.8749
            4   O6a O    26.2436  -14.7659
            5   O1a O    23.8257  -16.1700
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C00161                      Compound
NAME        2-Oxo acid;
            2-Oxocarboxylate
FORMULA     C2HO3R
REACTION    R00145 R00146 R00493 R00636 R01258 R01259 R01261 R01337
            R01338 R01339 R01340 R01341 R01342 R01343 R01344 R01346
            R02459 R02851 R02924 R04913 R06124 R06131 R07155 R07166
            R08618 R08622 R08626 R08630 R08638 R08643 R08647 R08679
            R08680 R08683
ENZYME      1.1.3.15        1.1.99.30       1.2.1.23        1.2.1.49
            1.4.1.1         1.4.1.2         1.4.1.3         1.4.1.4
            1.4.1.5         1.4.1.7         1.4.1.8         1.4.1.9
            1.4.1.10        1.4.1.12        1.4.1.15        1.4.1.19
            1.4.1.20        1.4.3.1         1.4.3.2         1.4.3.3
            1.4.3.7         1.4.3.11        1.4.99.1        2.3.3.-
            2.6.1.12        2.6.1.13        2.6.1.14        2.6.1.21
            2.6.1.27        2.6.1.-         4.1.1.1         4.3.1.17
            4.3.1.18        4.3.1.19        4.3.1.20
DBLINKS     PubChem: 3461
            ChEBI: 35910
ATOM        6
            1   C6a C    22.7253  -16.5178
            2   C5a C    21.5147  -15.8222
            3   O6a O    22.7253  -17.9917
            4   O6a O    23.8661  -15.8157
            5   O5a O    21.5147  -14.5583
            6   R   R    20.3039  -16.5178
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
///
ENTRY       C00162                      Compound
NAME        Fatty acid
FORMULA     CHO2R
REACTION    R00631 R00638 R01309 R01315 R01316 R01347 R01348 R01349
            R01350 R01351 R01352 R01462 R01494 R01924 R02053 R02054
            R02115 R02250 R02687 R02688 R02746 R02747 R03107 R03416
            R03417 R04034 R04121 R04471 R05792 R06518 R06528 R08388
            R09038
PATHWAY     ko00071  Fatty acid metabolism
            ko00561  Glycerolipid metabolism
            ko04920  Adipocytokine signaling pathway
            ko04930  Type II diabetes mellitus
ENZYME      1.1.1.49 (I)    1.2.1.3         1.2.1.5         1.2.99.3
            1.2.99.6        1.2.99.7        1.14.14.1       1.14.15.3
            2.1.1.15        3.1.1.3         3.1.1.4         3.1.1.5
            3.1.1.13        3.1.1.23        3.1.1.26        3.1.1.28
            3.1.1.32        3.1.1.34        3.1.1.77        3.1.1.-
            3.5.1.23
DBLINKS     PubChem: 3462
            ChEBI: 35366
            LIPIDMAPS: LMFA01010000
ATOM        4
            1   C6a C    25.6200  -16.1700
            2   O6a O    26.8315  -16.8664
            3   O6a O    25.6200  -14.7654
            4   R   R    24.4145  -16.8781
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 1
///
ENTRY       C00163                      Compound
NAME        Propanoate;
            Propionate;
            Propanoic acid;
            Propionic acid
FORMULA     C3H6O2
MASS        74.0368
REMARK      Same as: D02310
REACTION    R00920 R00925 R00928 R01353 R01354 R01355 R01449 R05366
PATHWAY     ko00640  Propanoate metabolism
            ko00642  Ethylbenzene degradation
            ko00760  Nicotinate and nicotinamide metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.2.1         2.7.2.15        2.8.3.1         3.7.1.-
            4.1.3.32        6.2.1.1         6.2.1.13        6.2.1.17
DBLINKS     CAS: 79-09-4
            PubChem: 3463
            LIPIDMAPS: LMFA01010003
            LipidBank: DFA0003
            PDB-CCD: PPI
            3DMET: B01176
            NIKKAJI: J1.963A
ATOM        5
            1   C6a C    24.7142  -18.7600
            2   C1b C    25.9258  -19.4624
            3   O6a O    23.5027  -19.4624
            4   O6a O    24.7142  -17.3612
            5   C1a C    27.1373  -18.7600
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C00164                      Compound
NAME        Acetoacetate;
            3-Oxobutanoic acid;
            beta-Ketobutyric acid;
            Acetoacetic acid
FORMULA     C4H6O3
MASS        102.0317
REMARK
REACTION    R00410 R01357 R01358 R01359 R01360 R01361 R01364 R01365
            R01366 R01367 R03225 R05713 R05735
PATHWAY     ko00072  Synthesis and degradation of ketone bodies
            ko00280  Valine, leucine and isoleucine degradation
            ko00350  Tyrosine metabolism
            ko00640  Propanoate metabolism
            ko00643  Styrene degradation
            ko00650  Butanoate metabolism
            ko01100  Metabolic pathways
            ko02020  Two-component system
ENZYME      1.1.1.30        1.1.99.24       1.8.1.5         2.8.3.5
            2.8.3.8         2.8.3.9         3.1.2.11        3.7.1.2
            4.1.1.4         4.1.3.4         4.2.1.27        6.2.1.16
            6.4.1.6
DBLINKS     CAS: 541-50-4
            PubChem: 3464
            ChEBI: 13705 15344
            LipidBank: DFA0387
            KNApSAcK: C00007458
            PDB-CCD: AAE
            3DMET: B00047
            NIKKAJI: J4.508J
ATOM        7
            1   C5a C    24.4091  -15.5047
            2   C1b C    25.6258  -14.8086
            3   C1a C    23.1982  -14.7969
            4   O5a O    24.4033  -16.9028
            5   C6a C    26.8309  -15.5164
            6   O6a O    26.8250  -16.9146
            7   O6a O    28.0476  -14.8203
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 2
            6     5   7 1
///
ENTRY       C00165                      Compound
NAME        Diacylglycerol;
            Diglyceride
FORMULA     C5H6O5R2
REMARK
COMMENT     generic compound in reaction hierarchy
            including 1,2-diacyl-sn-glycerol [CPD:C00641] and
            2,3-diacyl-sn-glycerol
REACTION    R01368 R01369 R03364 R04055 R04920 R04922 R05081 R05209
            R05920 R05923 R05924 R08107
PATHWAY     ko04010  MAPK signaling pathway
            ko04012  ErbB signaling pathway
            ko04020  Calcium signaling pathway
            ko04062  Chemokine signaling pathway
            ko04070  Phosphatidylinositol signaling system
            ko04270  Vascular smooth muscle contraction
            ko04370  VEGF signaling pathway
            ko04540  Gap junction
            ko04650  Natural killer cell mediated cytotoxicity
            ko04660  T cell receptor signaling pathway
            ko04662  B cell receptor signaling pathway
            ko04664  Fc epsilon RI signaling pathway
            ko04666  Fc gamma R-mediated phagocytosis
            ko04720  Long-term potentiation
            ko04722  Neurotrophin signaling pathway
            ko04730  Long-term depression
            ko04745  Phototransduction - fly
            ko04912  GnRH signaling pathway
            ko04916  Melanogenesis
            ko04920  Adipocytokine signaling pathway
            ko04970  Salivary secretion
            ko04971  Gastric acid secretion
            ko04972  Pancreatic secretion
            ko05110  Vibrio cholerae infection
            ko05146  Amoebiasis
            ko05200  Pathways in cancer
            ko05214  Glioma
            ko05223  Non-small cell lung cancer
ENZYME      2.3.1.22        2.3.1.77        2.7.8.1         2.7.8.2
            2.7.8.20        2.7.-.-         3.1.1.3         3.1.1.34
            3.1.1.79        4.6.1.13
DBLINKS     PubChem: 3465
            ChEBI: 18035
ATOM        12
            1   C1c C    24.3836  -15.1201
            2   C1b C    25.5964  -14.4204
            3   O7a O    24.3836  -16.5196
            4   C1b C    23.1706  -14.4204
            5   O7a O    26.8094  -15.1201
            6   C7a C    23.1706  -17.2251
            7   O1a O    21.9695  -15.1201
            8   C7a C    28.0222  -14.4146
            9   O6a O    21.9636  -16.5196
            10  R   R    23.1706  -18.6305
            11  O6a O    28.0105  -13.0151
            12  R   R    29.2350  -15.1144
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 2
            9     6  10 1
            10    8  11 2
            11    8  12 1
///
ENTRY       C00166                      Compound
NAME        Phenylpyruvate;
            Phenylpyruvic acid;
            alpha-Ketohydrocinnamic acid;
            keto-Phenylpyruvate;
            3-Phenyl-2-oxopropanoate
FORMULA     C9H8O3
MASS        164.0473
REACTION    R00688 R00689 R00692 R00694 R00695 R01370 R01371 R01372
            R01373 R01374 R01375 R01376 R01377 R01378 R01582
PATHWAY     ko00360  Phenylalanine metabolism
            ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.222       1.1.1.237       1.4.1.20        1.4.3.2
            1.4.99.1        1.13.11.27      2.6.1.1         2.6.1.5
            2.6.1.9         2.6.1.21        2.6.1.28        2.6.1.57
            2.6.1.58        2.6.1.64        2.6.1.70        4.1.1.43
            4.1.1.-         4.2.1.51        4.2.1.91        5.3.2.1
DBLINKS     CAS: 156-06-9
            PubChem: 3466
            ChEBI: 30851
            KNApSAcK: C00000751
            PDB-CCD: PPY
            3DMET: B00048
            NIKKAJI: J11.025F
ATOM        12
            1   C8y C    29.2506  -17.9882
            2   C8x C    29.2633  -19.3809
            3   C8x C    30.4624  -17.2686
            4   C8x C    30.4894  -20.0769
            5   C8x C    31.6885  -17.9647
            6   C8x C    31.7029  -19.3803
            7   C1b C    28.0476  -17.2900
            8   C5a C    26.8351  -17.9900
            9   C6a C    25.6227  -17.2900
            10  O6a O    24.4103  -17.9900
            11  O5a O    26.8351  -19.3898
            12  O6a O    25.6227  -15.8900
BOND        12
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 2
            12    9  12 2
///
ENTRY       C00167                      Compound
NAME        UDP-glucuronate;
            UDPglucuronate;
            UDP-D-glucuronate;
            UDP-alpha-D-glucuronate
FORMULA     C15H22N2O18P2
MASS        580.0343
REMARK      Same as: G10612
REACTION    R00286 R01381 R01383 R01384 R01385 R01386 R01387 R02358
            R02389 R02478 R02502 R02902 R03091 R03589 R04352 R04353
            R04354 R04607 R04683 R05327 R06827 R06828 R07106 R07335
            R07336 R07658 R07932 R08259 R08261 R08262 R08263 R08615
            R08817 R08824
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
            ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.22        1.1.1.-         2.4.1.17        2.4.1.135
            2.4.1.189       2.4.1.190       2.4.1.191       2.4.1.212
            2.4.1.225       2.4.1.226       2.4.1.-         2.7.7.44
            3.2.1.-         4.1.1.35        5.1.3.6         5.1.3.12
DBLINKS     PubChem: 3467
            ChEBI: 17200
            KNApSAcK: C00007238
            PDB-CCD: UGA
            3DMET: B01177
            NIKKAJI: J247.699A
ATOM        37
            1   C1y C    28.3714  -18.2113
            2   N4y N    29.1608  -15.9844
            3   O2x O    27.2517  -17.3935
            4   C1y C    27.9688  -19.4883
            5   C8y C    27.9843  -15.2799
            6   C8x C    30.3685  -15.2799
            7   C1y C    26.1571  -18.1861
            8   C1y C    26.5973  -19.4883
            9   O1a O    28.7739  -20.5954
            10  N4x N    27.9843  -13.8960
            11  O5x O    26.7955  -15.9593
            12  C8x C    30.3685  -13.8960
            13  C1b C    24.8550  -17.7709
            14  O1a O    25.7985  -20.6018
            15  C8y C    29.1670  -13.2103
            16  O2b O    24.5655  -16.4312
            17  O5x O    29.1608  -12.0554
            18  P1b P    23.1942  -16.4312
            19  O2c O    21.8229  -16.4312
            20  O1c O    23.1942  -14.9897
            21  O1c O    23.1880  -17.8661
            22  P1b P    20.4578  -16.4312
            23  O2b O    19.0865  -16.4248
            24  O1c O    20.4578  -14.9897
            25  O1c O    20.4578  -17.8661
            26  C1y C    17.7214  -16.4248
            27  O2x O    17.0358  -15.2296
            28  C1y C    17.0358  -17.6263
            29  C1y C    15.6518  -15.2422
            30  C1y C    15.6644  -17.6327
            31  O1a O    17.7214  -18.8089
            32  C1y C    14.9598  -16.4438
            33  C6a C    14.9598  -14.0597
            34  O1a O    14.9914  -18.8215
            35  O1a O    13.5949  -16.4500
            36  O6a O    15.6330  -12.8706
            37  O6a O    13.5885  -14.0721
BOND        39
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36   33  37 2
            37    7   8 1
            38   12  15 1
            39   30  32 1
///
ENTRY       C00168                      Compound
NAME        Hydroxypyruvate;
            Hydroxypyruvic acid;
            3-Hydroxypyruvate;
            3-Hydroxypyruvic acid
FORMULA     C3H4O4
MASS        104.011
REACTION    R00581 R00585 R00588 R01388 R01390 R01392 R01393 R01394
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.26        1.1.1.29        1.1.1.79        1.1.1.81
            1.4.1.7         2.6.1.45        2.6.1.51        4.1.1.40
            5.3.1.22
DBLINKS     CAS: 1113-60-6
            PubChem: 3468
            ChEBI: 30841
            KNApSAcK: C00007563
            PDB-CCD: 3PY
            3DMET: B00049
            NIKKAJI: J515.825G
ATOM        7
            1   C5a C    22.1473  -16.1924
            2   C6a C    22.1602  -14.7966
            3   C1b C    20.9252  -16.8805
            4   O5a O    23.3501  -16.9062
            5   O6a O    23.3822  -14.1019
            6   O6a O    20.9509  -14.0762
            7   O1a O    20.9509  -18.3400
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C00169                      Compound
NAME        Carbamoyl phosphate
FORMULA     CH4NO5P
MASS        140.9827
REACTION    R00149 R00150 R00575 R01395 R01396 R01397 R01398 R01399
            R01400 R02937 R04281 R05230 R06772 R07245 R07641 R08937
PATHWAY     ko00230  Purine metabolism
            ko00240  Pyrimidine metabolism
            ko00250  Alanine, aspartate and glutamate metabolism
            ko00330  Arginine and proline metabolism
            ko00910  Nitrogen metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.3.2         2.1.3.3         2.1.3.5         2.1.3.6
            2.1.3.7         2.1.3.8         2.1.3.9         2.1.3.11
            2.7.2.2         6.3.4.16        6.3.5.5
DBLINKS     PubChem: 3469
            ChEBI: 17672
            KNApSAcK: C00007513
            PDB-CCD: CP
            3DMET: B00050
            NIKKAJI: J39.574I
ATOM        8
            1   P1b P    23.3163  -16.5876
            2   O7a O    21.9132  -16.5941
            3   O1c O    24.7712  -16.5812
            4   O1c O    23.3100  -15.2102
            5   O1c O    23.3229  -18.0221
            6   C7a C    20.7030  -15.8988
            7   N1a N    19.4865  -16.5941
            8   O6a O    20.7030  -14.4956
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
///
ENTRY       C00170                      Compound
NAME        5'-Methylthioadenosine;
            Methylthioadenosine;
            S-Methyl-5'-thioadenosine;
            5-Methylthioadenosine;
            5'-Deoxy-5'-(methylthio)adenosine;
            Thiomethyladenosine;
            MTA
FORMULA     C11H15N5O3S
MASS        297.0896
REACTION    R00075 R00175 R00179 R00180 R01401 R01402 R01920 R02869
            R03019 R03072 R03271 R03726 R08359 R08939 R08940 R09072
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00908  Zeatin biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
ENZYME      2.3.1.184       2.4.2.28        2.5.1.4         2.5.1.16
            2.5.1.22        2.5.1.23        2.5.1.24        2.5.1.25
            2.5.1.38        2.5.1.43        3.2.2.9         3.2.2.16
            3.3.1.2         4.4.1.14
DBLINKS     CAS: 2457-80-9
            PubChem: 3470
            ChEBI: 17509
            PDB-CCD: MTA
            3DMET: B01178
            NIKKAJI: J22.737D
ATOM        20
            1   N4y N    28.7465  -15.1201
            2   C8y C    26.5008  -15.1201
            3   C1y C    27.9882  -17.4475
            4   C8x C    28.7465  -13.8251
            5   C8y C    26.5008  -13.8251
            6   N5x N    25.3692  -15.7908
            7   O2x O    26.9091  -16.6716
            8   C1y C    27.5974  -18.6665
            9   N5x N    27.6208  -13.1659
            10  C8y C    25.3633  -13.1659
            11  C8x C    24.2318  -15.1258
            12  C1y C    25.8534  -17.4183
            13  C1y C    26.2792  -18.6665
            14  O1a O    28.3615  -19.7281
            15  N5x N    24.2259  -13.8251
            16  N1a N    25.3633  -11.8710
            17  C1b C    24.6167  -17.0333
            18  O1a O    25.5325  -19.7281
            19  S2a S    23.8292  -18.0775
            20  C1a C    22.5693  -17.7332
BOND        22
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20    5   9 1
            21   11  15 1
            22   12  13 1
///
ENTRY       C00171                      Compound
NAME        5'-Phosphomononucleotide
FORMULA     C5H10O7PR
DBLINKS     PubChem: 3471
ATOM        14
            1   P1b P    23.0523  -16.1058
            2   O2b O    24.4061  -16.1117
            3   O1c O    21.7102  -16.1058
            4   O1c O    23.0581  -14.7696
            5   O1c O    23.0523  -17.4538
            6   C1b C    25.3981  -15.2131
            7   C1y C    26.6819  -15.6390
            8   C1y C    27.0904  -16.9228
            9   O2x O    27.7613  -14.8513
            10  C1y C    28.4382  -16.9228
            11  O1a O    26.2910  -18.0082
            12  C1y C    28.8584  -15.6390
            13  O1a O    29.2378  -18.0082
            14  R   R    29.5120  -13.6434
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1
///
ENTRY       C00172                      Compound
NAME        3'-Phosphooligonucleotide
FORMULA     C10H19O16P3R2(C5H8O6PR)n
DBLINKS     PubChem: 3472
ATOM        44
            1   O2b O    15.6778  -17.9797
            2   P1b P    14.2778  -17.9797
            3   O1c O    12.8778  -17.9797
            4   O1c O    14.2778  -16.5797
            5   O1c O    14.2778  -19.3797
            6   C1y C    18.4800  -19.1800
            7   C1y C    19.8800  -19.1800
            8   C1y C    20.3126  -17.8485
            9   O2x O    19.1800  -17.0256
            10  C1y C    18.0474  -17.8485
            11  R   R    21.6322  -17.4197
            12  O1a O    21.2629  -19.4726
            13  O2b O    18.4800  -21.7700
            14  P1b P    20.7200  -21.7700
            15  O2b O    22.1200  -21.7700
            16  O1c O    20.7200  -23.1700
            17  O1c O    20.7200  -20.3700
            18  C1y C    25.2000  -22.6800
            19  C1y C    26.6000  -22.6800
            20  C1y C    27.0200  -21.3500
            21  O2x O    25.9000  -20.5100
            22  C1y C    24.7800  -21.3500
            23  R   R    28.3500  -20.9300
            24  C1b C    23.4500  -20.9300
            25  O1a O    28.0000  -23.1000
            26  O2b O    25.2000  -25.4800
            27  P1b P    27.5100  -25.4800
            28  O2b O    28.9100  -25.4800
            29  O1c O    27.5100  -24.0800
            30  O1c O    27.5100  -26.8800
            31  C1y C    31.9900  -26.4600
            32  C1y C    33.3900  -26.4600
            33  C1y C    33.8100  -25.1300
            34  O2x O    32.6900  -24.2900
            35  C1y C    31.5700  -25.1300
            36  R   R    35.1400  -24.7100
            37  C1b C    30.2400  -24.7100
            38  O1a O    34.7900  -27.0200
            39  O2b O    31.1624  -27.5892
            40  P1b P    31.1624  -28.9892
            41  O1c O    31.1624  -30.3892
            42  O1c O    32.5624  -28.9892
            43  O1c O    29.7624  -28.9892
            44  C1b C    16.7075  -17.4186
BOND        46
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 1 #Up
            11    7  12 1 #Down
            12    6  13 1 #Down
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   14  17 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   20  23 1 #Up
            23   22  24 1 #Up
            24   19  25 1 #Down
            25   15  24 1
            26   18  26 1 #Down
            27   26  27 1
            28   27  28 1
            29   27  29 1
            30   27  30 2
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   31  35 1
            36   33  36 1 #Up
            37   35  37 1 #Up
            38   32  38 1 #Down
            39   28  37 1
            40   31  39 1 #Down
            41   39  40 1
            42   40  41 2
            43   40  42 1
            44   40  43 1
            45   10  44 1 #Up
            46    1  44 1
BRACKET     1    19.5300  -22.8900   19.5300  -21.0700
            1    26.1100  -24.4300   26.1100  -26.2500
            1  n
  ORIGINAL  1   14  15  16  17  18  19  20  21  22  23  24  25  26
  REPEAT    1
///
ENTRY       C00173                      Compound
NAME        Acyl-[acyl-carrier protein];
            Long-chain-acyl-[acyl-carrier protein]
FORMULA     C3H4OSR2
REACTION    R01403 R01404 R01406 R02768 R04473 R04864 R07325 R08940
PATHWAY     ko00071  Fatty acid metabolism
ENZYME      1.3.1.9         1.3.1.10        1.3.1.39        2.3.1.40
            2.3.1.41        2.3.1.141       2.3.1.184       6.2.1.20
DBLINKS     PubChem: 3473
            ChEBI: 16018
ATOM        7
            1   R   R    22.5129  -16.9038
            2   C1b C    23.7250  -16.1990
            3   C1b C    24.9301  -16.8967
            4   C5a C    26.1423  -16.1919
            5   S2a S    27.3543  -16.8896
            6   R   R    28.7567  -16.8896
            7   O5a O    26.1352  -14.7896
BOND        6
            1     3   4 1
            2     4   5 1
            3     2   3 1
            4     5   6 1
            5     1   2 1
            6     4   7 2
///
ENTRY       C00174                      Compound
NAME        Acid
COMMENT     "An acid" also means a carboxylic acid (see [CPD:C00060])
REACTION    R00389 R00394 R01407 R02192 R07158 R07325
ENZYME      1.2.7.5         3.5.1.81        6.2.1.2         6.2.1.10
            6.2.1.19        6.2.1.20
DBLINKS     PubChem: 3474
            ChEBI: 37527
///
ENTRY       C00175                      Compound
NAME        Cobalt ion;
            Cobalt(2+);
            Co2+;
            Co(II)
FORMULA     Co
MASS        58.9332
REACTION    R05227 R05807
PATHWAY     ko02010  ABC transporters
ENZYME      1.1.1.84 (C)    1.4.3.8 (C)     1.17.4.2 (C)    2.1.3.1 (C)
            3.4.11.9 (C)    3.4.11.13 (C)   3.4.11.14 (C)   3.4.11.15 (C)
            3.4.17.10 (E)   3.5.1.58 (C)    4.2.1.44 (C)    4.2.1.84 (C)
            4.2.3.4 (C)     4.99.1.3        5.4.99.13 (C)   6.6.1.2
DBLINKS     CAS: 22541-53-3
            PubChem: 3475
            ChEBI: 27638
            PDB-CCD: CO
            NIKKAJI: J2.510.576A J33.613K
ATOM        1
            1   Z   Co   25.4100  -23.8000 #2+
BOND        0
///
ENTRY       C00176                      Compound
NAME        Flavin
FORMULA     C12H9N4O2R
ENZYME      1.12.1.2 (C)    1.13.11.17 (C)  1.14.13.8 (C)   1.14.99.10 (C)
            1.18.1.2 (C)    4.1.2.10 (C)
DBLINKS     PubChem: 3476
            ChEBI: 30527
ATOM        19
            1   C8y C    20.9222  -15.3275
            2   C8y C    20.9222  -16.7029
            3   N5x N    22.1156  -14.6241
            4   C8y C    19.7226  -14.6429
            5   N4y N    22.1281  -17.4001
            6   N5x N    19.7226  -17.4063
            7   C8y C    23.3277  -15.3150
            8   N4x N    18.5418  -15.3275
            9   O5x O    19.7162  -13.3437
            10  C8y C    23.3341  -16.7847
            11  R   R    22.1218  -19.0771
            12  C8y C    18.5418  -16.7029
            13  C8x C    24.5273  -14.5990
            14  C8x C    24.5588  -17.4063
            15  O5x O    17.3548  -17.3812
            16  C8y C    25.7520  -15.2898
            17  C8y C    25.7332  -16.6716
            18  C1a C    26.9266  -14.5926
            19  C1a C    26.9643  -17.3750
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 2
            15   13  16 2
            16   14  17 2
            17   16  18 1
            18   17  19 1
            19    7  10 2
            20    8  12 1
            21   16  17 1
///
ENTRY       C00177                      Compound
NAME        Cyanide;
            Prussiate;
            CN-;
            Cyano
FORMULA     CN
MASS        26.0031
REACTION    R00152 R00374 R01409 R01410 R01553 R01650 R01767 R01931
            R02676 R02811 R02846 R02999 R07214
PATHWAY     ko00460  Cyanoamino acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.99.5        1.14.17.4       1.16.1.6        2.8.1.1
            4.1.2.10        4.1.2.11        4.1.2.37        4.4.1.9
DBLINKS     CAS: 57-12-5
            PubChem: 3477
            ChEBI: 17514
            PDB-CCD: CYN
            3DMET: B01179
            NIKKAJI: J55.295J
ATOM        2
            1   N3a N    25.0572  -16.2362
            2   C3b C    26.1828  -15.4038 #-
BOND        1
            1     1   2 3
///
ENTRY       C00178                      Compound
NAME        Thymine;
            5-Methyluracil
FORMULA     C5H6N2O2
MASS        126.0429
REMARK
REACTION    R01411 R01412 R01413 R01414 R01415 R01570 R02806
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.1         1.3.1.2         1.14.11.6       1.17.99.4
            2.4.2.4         2.4.2.6         3.5.4.1
DBLINKS     CAS: 65-71-4
            PubChem: 3478
            ChEBI: 17821
            KNApSAcK: C00001511
            PDB-CCD: TDR
            3DMET: B00051
            NIKKAJI: J2.357D
ATOM        9
            1   C8y C    25.6258  -15.1488
            2   C8y C    26.8279  -15.8491
            3   N4x N    24.4121  -15.8432
            4   O5x O    25.6258  -13.7483
            5   C8x C    26.8279  -17.2554
            6   C1a C    28.0416  -15.1546
            7   C8y C    24.4121  -17.2496
            8   N4x N    25.6142  -17.9556
            9   O5x O    23.1924  -17.9440
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7   8 1
///
ENTRY       C00179                      Compound
NAME        Agmatine;
            (4-Aminobutyl) guanidine
FORMULA     C5H14N4
MASS        130.1218
COMMENT     decarboxylation product of the Arginine
REACTION    R00566 R01157 R01416 R01417 R01418 R01425 R01617
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.64        2.7.3.10        3.5.1.40        3.5.3.11
            3.5.3.12        3.5.3.20        4.1.1.19
DBLINKS     CAS: 306-60-5
            PubChem: 3479
            ChEBI: 17431
            KNApSAcK: C00001400
            PDB-CCD: AG2
            3DMET: B00052
            NIKKAJI: J11.608D
ATOM        9
            1   C1b C    26.2736  -25.9937
            2   N1b N    27.6683  -25.3048
            3   C1b C    25.0856  -25.3048
            4   C2c C    28.7939  -25.9937
            5   C1b C    23.8910  -25.9937
            6   N1a N    29.9821  -25.3048
            7   N2a N    28.7939  -27.4402
            8   C1b C    22.7028  -25.3048
            9   N1a N    21.5083  -25.9937
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
///
ENTRY       C00180                      Compound
NAME        Benzoate;
            Benzoic acid;
            Benzenecarboxylic acid;
            Phenylformic acid;
            Dracylic acid
FORMULA     C7H6O2
MASS        122.0368
REMARK      Same as: D00038
REACTION    R01295 R01419 R01420 R01421 R01422 R01423 R01424 R01425
            R01426 R01427 R02606 R05590 R05591 R05621 R05622 R06727
            R06728 R07188 R07835 R08838 R09088
PATHWAY     ko00360  Phenylalanine metabolism
            ko00362  Benzoate degradation via hydroxylation
            ko00621  Biphenyl degradation
            ko00622  Toluene and xylene degradation
            ko00632  Benzoate degradation via CoA ligation
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.7         1.2.1.28        1.14.12.10      1.14.13.12
            1.14.13.-       3.1.1.1         3.5.1.4         3.5.1.32
            3.5.1.40        3.5.5.1         3.6.1.7         3.6.1.20
            3.7.1.8         6.2.1.25
DBLINKS     CAS: 65-85-0
            PubChem: 3480
            ChEBI: 30746
            KNApSAcK: C00000207
            PDB-CCD: BEZ
            3DMET: B00053
            NIKKAJI: J2.358B
ATOM        9
            1   C8y C    21.2100  -16.9763
            2   C8x C    20.0003  -17.6676
            3   C8x C    22.4262  -17.6676
            4   C6a C    21.2037  -15.5809
            5   C8x C    20.0003  -19.0759
            6   C8x C    22.4262  -19.0759
            7   O6a O    22.4069  -14.8832
            8   O6a O    19.9938  -14.8897
            9   C8x C    21.2100  -19.7863
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6   9 1
///
ENTRY       C00181                      Compound
NAME        D-Xylose;
            Wood sugar
FORMULA     C5H10O5
MASS        150.0528
REMARK      Same as: D06346
REACTION    R01429 R01430 R01431 R01432 R01433 R04937 R06203
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
ENZYME      1.1.1.21        1.1.1.121       1.1.1.175       1.1.1.179
            3.2.1.37        3.2.1.-         5.3.1.5
DBLINKS     CAS: 58-86-6
            PubChem: 3481
            ChEBI: 15936
            KNApSAcK: C00007290
            3DMET: B04643
            NIKKAJI: J2.806A
ATOM        10
            1   C1y C    24.8846  -19.3858
            2   C1y C    26.0999  -18.6904
            3   C1y C    23.6692  -18.6904
            4   O1a O    24.8846  -20.7879
            5   C1y C    26.0999  -17.2941
            6   O1a O    27.3153  -19.3858
            7   C1x C    23.6692  -17.2941
            8   O1a O    22.4598  -19.3858
            9   O2x O    24.8846  -16.5929
            10  O1a O    27.3153  -16.5929
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Either
            10    7   9 1
///
ENTRY       C00182                      Compound
NAME        Glycogen
FORMULA     C24H42O21
MASS        666.2219
DBLINKS     CAS: 9005-79-2
            PubChem: 3482
            ChEBI: 28087
            NIKKAJI: J98.335G
ATOM        45
            1   C1y C    20.9683  -19.5377
            2   C1y C    21.4743  -18.1533
            3   O2a O    19.6815  -20.1812
            4   C1y C    21.8958  -20.5451
            5   O2x O    22.8854  -17.9270
            6   C1b C    20.3501  -16.7295
            7   C1y C    18.3636  -19.7331
            8   C1y C    23.2270  -20.3144
            9   O1a O    21.4566  -21.8807
            10  C1y C    23.7418  -19.0453
            11  O2a O    21.3223  -15.7369
            12  O2x O    17.8488  -18.4417
            13  C1y C    17.4717  -20.8557
            14  O1a O    24.1057  -21.3971
            15  O2a O    25.1618  -19.2316
            16  C1y C    20.4172  -14.6764
            17  C1y C    16.4467  -18.2643
            18  C1y C    16.1183  -20.6693
            19  O1a O    18.1309  -21.8759
            20  C1y C    26.2489  -18.3663
            21  O2x O    20.8831  -13.3673
            22  C1y C    19.0460  -14.9338
            23  C1y C    15.5813  -19.3913
            24  C1b C    15.6198  -17.2707
            25  O1a O    15.2619  -21.7832
            26  C1y C    26.3244  -16.9685
            27  C1y C    27.4515  -19.0897
            28  C1y C    19.9778  -12.3068
            29  C1y C    18.1407  -13.8820
            30  O1a O    18.6022  -16.1249
            31  O1a O    14.2012  -19.2360
            32  O1a O    16.0661  -16.4167
            33  O2x O    27.5757  -16.3162
            34  C1b C    25.1273  -15.9687
            35  C1y C    28.6496  -18.4684
            36  O1a O    27.3982  -20.4963
            37  C1y C    18.6022  -12.5641
            38  C1b C    20.6947  -10.7566
            39  O1a O    16.7741  -14.1660
            40  C1y C    28.7384  -17.0706
            41  O1a O    25.5577  -14.8385
            42  O1a O    29.8078  -19.2360
            43  O1a O    17.6482  -11.5035
            44  O1a O    19.8451   -9.9337
            45  O1a O    29.9286  -16.4404
BOND        48
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   16  11 1 #Down
            16   12  17 1
            17   13  18 1
            18   13  19 1 #Down
            19   20  15 1 #Down
            20   16  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1 #Up
            25   20  26 1
            26   20  27 1
            27   21  28 1
            28   22  29 1
            29   22  30 1 #Down
            30   23  31 1 #Down
            31   24  32 1
            32   26  33 1
            33   26  34 1 #Up
            34   27  35 1
            35   27  36 1 #Up
            36   28  37 1
            37   28  38 1 #Up
            38   29  39 1 #Up
            39   33  40 1
            40   34  41 1
            41   35  42 1 #Down
            42   37  43 1 #Down
            43   38  44 1
            44   40  45 1 #Down
            45    8  10 1
            46   18  23 1
            47   29  37 1
            48   35  40 1
///
ENTRY       C00183                      Compound
NAME        L-Valine;
            2-Amino-3-methylbutyric acid
FORMULA     C5H11NO2
MASS        117.079
REMARK      Same as: D00039
REACTION    R01212 R01214 R01215 R01434 R01437 R01438 R02200 R03665
            R04870 R08663
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko00290  Valine, leucine and isoleucine biosynthesis
            ko00311  Penicillin and cephalosporin biosynthesis
            ko00640  Propanoate metabolism
            ko00770  Pantothenate and CoA biosynthesis
            ko00966  Glucosinolate biosynthesis
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
ENZYME      1.4.1.8         1.4.1.9         1.14.13.-       2.6.1.6
            2.6.1.32        2.6.1.42        2.6.1.66        4.1.1.14
            6.1.1.9         6.3.2.26
DBLINKS     CAS: 72-18-4
            PubChem: 3483
            ChEBI: 16414
            KNApSAcK: C00001398
            PDB-CCD: VAL
            3DMET: B00054
            NIKKAJI: J9.179K
ATOM        8
            1   C1c C    24.8500  -19.0764
            2   C1c C    26.0666  -18.3804
            3   C6a C    23.6334  -18.3629
            4   N1a N    24.8442  -20.4802
            5   C1a C    27.2716  -19.0881
            6   C1a C    26.0725  -16.9825
            7   O6a O    22.4226  -19.0589
            8   O6a O    23.6392  -16.9707
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
///
ENTRY       C00184                      Compound
NAME        Glycerone;
            Dihydroxyacetone;
            1,3-Dihydroxyacetone;
            1,3-Dihydroxy-2-propanone;
            1,3-Dihydroxypropan-2-one
FORMULA     C3H6O3
MASS        90.0317
REMARK      Same as: D07841
REACTION    R01010 R01011 R01012 R01034 R01039 R01045 R01440 R06862
PATHWAY     ko00561  Glycerolipid metabolism
            ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.6         1.1.1.156       1.1.99.22       2.2.1.3
            2.7.1.29        2.7.1.121       3.1.3.1         3.1.3.2
DBLINKS     CAS: 96-26-4
            PubChem: 3484
            ChEBI: 16016
            PDB-CCD: 2HA
            3DMET: B00055
            NIKKAJI: J4.719H
ATOM        6
            1   C5a C    21.4200  -17.0100
            2   C1b C    20.7223  -15.7948
            3   C1b C    20.7165  -18.2193
            4   O5a O    22.8212  -17.0157
            5   O1a O    21.4316  -14.5912
            6   O1a O    21.4143  -19.4346
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
///
ENTRY       C00185                      Compound
NAME        Cellobiose;
            1-beta-D-Glucopyranosyl-4-D-glucopyranose
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: G00289
REACTION    R00026 R00306 R00952 R01441 R01442 R01443 R01444 R01445
            R02365 R02886
PATHWAY     ko00500  Starch and sucrose metabolism
            ko02010  ABC transporters
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.1.99.18       2.4.1.20        2.7.1.85        3.2.1.4
            3.2.1.21        3.2.1.74        3.2.1.91        5.1.3.11
DBLINKS     PubChem: 3485
            ChEBI: 17057
            KNApSAcK: C00001134
            3DMET: B04644
            NIKKAJI: J6.676A
ATOM        23
            1   C1y C    27.3529  -14.4315
            2   C1y C    27.3529  -13.0311
            3   O2a O    26.1393  -15.1258
            4   C1y C    28.5548  -15.1258
            5   O2x O    28.5548  -12.3250
            6   C1b C    26.1393  -12.3250
            7   C1y C    24.9198  -15.8319
            8   C1y C    29.7742  -14.4315
            9   O1a O    28.5548  -16.5261
            10  C1y C    29.7742  -13.0311
            11  O1a O    25.0714  -13.2354
            12  O2x O    23.7003  -15.1317
            13  C1y C    24.9198  -17.2321
            14  O1a O    30.9821  -15.1258
            15  O1a O    30.9821  -12.3250
            16  C1y C    22.4925  -15.8376
            17  C1y C    23.7003  -17.9323
            18  O1a O    26.1334  -17.9323
            19  C1y C    22.4925  -17.2321
            20  C1b C    21.2847  -15.1317
            21  O1a O    23.7061  -19.3326
            22  O1a O    21.2847  -17.9323
            23  O1a O    20.2170  -16.0359
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Either
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       C00186                      Compound
NAME        (S)-Lactate;
            L-Lactate;
            L-Lactic acid
FORMULA     C3H6O3
MASS        90.0317
REACTION    R00196 R00319 R00703 R00753 R01446 R01447 R01449 R01450
            R05508
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00620  Pyruvate metabolism
            ko00640  Propanoate metabolism
            ko00643  Styrene degradation
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.27        1.1.2.3         1.1.99.7        1.2.1.22
            1.13.12.4       2.8.3.1         4.1.2.36        5.1.2.1
DBLINKS     CAS: 79-33-4
            PubChem: 3486
            ChEBI: 422
            LipidBank: DFA0268
            KNApSAcK: C00001191
            3DMET: B01180
            NIKKAJI: J9.134K
ATOM        6
            1   C1c C    25.9877  -16.4154
            2   C6a C    25.2523  -15.2186
            3   C1a C    25.3164  -17.6473
            4   O1a O    27.3831  -16.3804
            5   O6a O    23.8569  -15.1896
            6   O6a O    25.9295  -13.9927
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
///
ENTRY       C00187                      Compound
NAME        Cholesterol;
            Cholest-5-en-3beta-ol
FORMULA     C27H46O
MASS        386.3549
REMARK      Same as: D00040
REACTION    R01451 R01452 R01453 R01454 R01456 R01457 R01459 R01460
            R01461 R01462 R01463 R02692 R02723 R02724 R07207 R07218
            R08131 R08505 R08941 R08977
PATHWAY     ko00100  Steroid biosynthesis
            ko00120  Primary bile acid biosynthesis
            ko00140  Steroid hormone biosynthesis
            ko00981  Insect hormone biosynthesis
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04340  Hedgehog signaling pathway
            ko05200  Pathways in cancer
            ko05217  Basal cell carcinoma
ENZYME      1.1.3.6         1.3.1.21        1.3.1.72        1.14.13.15
            1.14.13.17      1.14.13.98      1.14.13.-       1.14.15.6
            1.14.99.38      2.3.1.26        2.3.1.73        2.8.2.2
            2.8.2.14        3.1.1.13        3.1.6.2         3.2.1.104
DBLINKS     CAS: 57-88-5
            PubChem: 3487
            ChEBI: 16113
            LipidBank: SST0005 SST9061
            KNApSAcK: C00003648
            PDB-CCD: CLR
            3DMET: B01181
            NIKKAJI: J2.804E
ATOM        28
            1   C1y C    26.9810  -18.8588
            2   C1y C    25.8103  -19.5344
            3   C1z C    26.9810  -17.5075
            4   C1x C    29.3223  -18.8588
            5   C1y C    24.6454  -18.8588
            6   C1x C    25.8044  -20.8857
            7   C1y C    28.1634  -16.8320
            8   C1x C    25.8103  -16.8320
            9   C1a C    26.9751  -16.1563
            10  C1x C    29.3223  -17.5075
            11  C1z C    23.4631  -19.5344
            12  C1x C    24.6454  -17.5075
            13  C2x C    24.6454  -21.5613
            14  C1c C    28.1634  -15.4807
            15  C2y C    23.4631  -20.8857
            16  C1x C    22.2983  -18.8588
            17  C1a C    23.4514  -18.1832
            18  C1b C    29.3573  -14.7934
            19  C1a C    26.9634  -14.7877
            20  C1x C    22.2983  -21.5613
            21  C1x C    21.1276  -19.5344
            22  C1b C    30.5513  -15.4864
            23  C1y C    21.1276  -20.8857
            24  C1b C    31.7453  -14.7934
            25  O1a O    19.9453  -21.5613
            26  C1c C    32.9451  -15.4864
            27  C1a C    34.1391  -14.7992
            28  C1a C    32.9393  -17.0763
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
///
ENTRY       C00188                      Compound
NAME        L-Threonine;
            2-Amino-3-hydroxybutyric acid
FORMULA     C4H9NO3
MASS        119.0582
REMARK      Same as: D00041
REACTION    R00751 R00996 R01465 R01466 R01467 R03663 R06531 R07247
            R08323
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00290  Valine, leucine and isoleucine biosynthesis
            ko00860  Porphyrin and chlorophyll metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
ENZYME      1.1.1.103       2.2.1.8         4.1.2.5         4.2.3.1
            4.3.1.19        5.1.1.6         6.1.1.3
DBLINKS     CAS: 72-19-5
            PubChem: 3488
            ChEBI: 16857
            KNApSAcK: C00001394
            PDB-CCD: THR
            3DMET: B01182
            NIKKAJI: J21.883I
ATOM        8
            1   O6a O    22.5407  -18.2704
            2   C6a C    23.7531  -17.5704
            3   C1c C    24.9657  -18.2704
            4   C1c C    26.1781  -17.5704
            5   C1a C    27.3906  -18.2704
            6   O6a O    23.7531  -16.1705
            7   N1a N    24.9657  -19.6703
            8   O1a O    26.1781  -16.1703
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     3   7 1 #Down
            7     4   8 1 #Down
///
ENTRY       C00189                      Compound
NAME        Ethanolamine;
            Aminoethanol;
            2-Hydroxyethylamine
FORMULA     C2H7NO
MASS        61.0528
REMARK      Same as: D05074
REACTION    R00749 R01468 R01469 R01470 R02041 R02051 R04248 R04362
            R05381 R06870 R07376 R07385 R07386 R07388
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
            ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.8         2.6.-.-         2.7.1.82        3.1.3.75
            3.1.4.2         3.1.4.4         3.1.4.39        3.1.4.46
            3.5.1.60        4.3.1.7         4.3.3.-         4.99.1.-
DBLINKS     CAS: 141-43-5
            PubChem: 3489
            ChEBI: 16000
            KNApSAcK: C00007279
            3DMET: B01183
            NIKKAJI: J2.536D
ATOM        4
            1   C1b C    25.6678  -17.3607
            2   C1b C    24.4522  -16.6593
            3   N1a N    26.8775  -16.6593
            4   O1a O    23.2425  -17.3607
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1
///
ENTRY       C00190                      Compound
NAME        UDP-D-xylose;
            UDP-xylose;
            UDP-alpha-D-xylose
FORMULA     C14H22N2O16P2
MASS        536.0445
REMARK      Same as: G10613
REACTION    R01384 R01471 R01472 R01473 R01474 R02119 R03268 R03928
            R06811 R06814
PATHWAY     ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko00908  Zeatin biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.4.2.24        2.4.2.32        2.4.2.35        2.4.2.40
            2.7.7.11        4.1.1.35        5.1.3.5
DBLINKS     CAS: 3616-06-6
            PubChem: 3490
            ChEBI: 16082
            PDB-CCD: UDX
            3DMET: B04645
ATOM        34
            1   C1y C    31.5575  -28.2470
            2   N4y N    32.6231  -26.0283
            3   O2x O    30.4357  -27.4324
            4   C1y C    31.1503  -29.5194
            5   C8y C    31.4448  -25.3263
            6   C8x C    33.8203  -25.3263
            7   C1y C    29.3514  -28.2158
            8   C1y C    29.7901  -29.5194
            9   O1a O    31.9587  -30.6225
            10  N4x N    31.4448  -23.9475
            11  O5x O    30.2601  -26.0034
            12  C8x C    33.8203  -23.9475
            13  C1b C    28.0478  -27.8021
            14  O1a O    28.9942  -30.6288
            15  C8y C    32.6294  -23.2645
            16  O2b O    27.7595  -26.4734
            17  O5x O    32.6231  -22.0440
            18  P1b P    26.3932  -26.4671
            19  O2c O    25.0331  -26.4671
            20  O1c O    26.3994  -25.0371
            21  O1c O    26.3932  -27.8336
            22  P1b P    23.6668  -26.4671
            23  O2b O    22.3003  -26.4609
            24  O1c O    23.6668  -25.0371
            25  O1c O    23.6668  -27.8336
            26  C1y C    21.1157  -27.1439
            27  C1y C    21.1157  -28.5040
            28  O2x O    19.9249  -26.4609
            29  C1y C    19.9249  -29.1935
            30  O1a O    22.3003  -29.1935
            31  C1x C    18.7466  -27.1439
            32  C1y C    18.7466  -28.5040
            33  O1a O    19.9249  -30.6932
            34  O1a O    17.5809  -29.1935
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   32  34 1 #Down
            34    7   8 1
            35   12  15 1
            36   31  32 1
///
ENTRY       C00191                      Compound
NAME        D-Glucuronate;
            Glucuronic acid;
            Glucuronate
FORMULA     C6H10O7
MASS        194.0427
REMARK
REACTION    R01184 R01476 R01478 R01480 R01481 R01482 R01483 R01484
            R04512 R04979 R06143 R07818 R08127 R08260 R08615
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
            ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.19        1.13.99.1       1.-.-.-         2.4.1.17
            2.7.1.43        3.1.1.19        3.2.1.31        3.2.1.56
            3.2.1.139       3.2.1.-         5.3.1.12
DBLINKS     CAS: 6556-12-3
            PubChem: 3491
            ChEBI: 4178 47952
            KNApSAcK: C00001123
            3DMET: B04646
            NIKKAJI: J82.112H
ATOM        13
            1   C1y C    25.0081  -18.3696
            2   C1y C    25.0081  -19.7686
            3   O2x O    26.2088  -17.6643
            4   C6a C    23.7956  -17.7343
            5   C1y C    26.2088  -20.4623
            6   O1a O    23.7956  -20.4623
            7   C1y C    27.4271  -18.3696
            8   O6a O    22.7289  -18.6436
            9   O6a O    23.7839  -16.2770
            10  C1y C    27.4271  -19.7686
            11  O1a O    26.2088  -21.8613
            12  O1a O    28.6337  -17.6643
            13  O1a O    28.6337  -20.4623
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Either
            12   10  13 1 #Down
            13    7  10 1
///
ENTRY       C00192                      Compound
NAME        Hydroxylamine
FORMULA     NH3O
MASS        33.0215
REACTION    R00023 R00143 R00148 R00283 R00284 R00793 R01485 R07173
            R08757
PATHWAY     ko00910  Nitrogen metabolism
ENZYME      1.3.99.15       1.7.1.5         1.7.1.10        1.7.3.4
            1.7.99.1        1.7.99.8        1.13.12.-       2.3.2.7
DBLINKS     CAS: 7803-49-8
            PubChem: 3492
            ChEBI: 15429
            PDB-CCD: HOA
            3DMET: B01184
            NIKKAJI: J941E
ATOM        2
            1   N1a N    21.5130  -16.5187
            2   O1b O    22.7270  -15.8213
BOND        1
            1     1   2 1
///
ENTRY       C00193                      Compound
NAME        Aromatic aldehyde
FORMULA     C7H6O
MASS        106.0419
COMMENT     generic compound in reaction hierarchy
REACTION    R01486 R01487 R01488 R01489 R01490 R01491
ENZYME      1.1.1.90        1.1.1.91        1.1.3.7         1.2.1.29
            1.2.1.30        1.2.3.9
DBLINKS     PubChem: 3493
            ChEBI: 33855
            PDB-CCD: HBX
ATOM        8
            1   C8y C    27.2003  -20.6285
            2   C8x C    27.2003  -22.0353
            3   C8x C    25.9788  -19.9314
            4   C4a C    28.4024  -19.9314
            5   C8x C    25.9788  -22.7450
            6   C8x C    24.7766  -20.6285
            7   O4a O    29.6110  -20.6220
            8   C8x C    24.7766  -22.0353
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     6   8 1
///
ENTRY       C00194                      Compound
NAME        Cobamide coenzyme;
            Adenosylcobalamin;
            Adenosylcob(III)alamin;
            Deoxyadenosylcobalamin;
            Cobamamide;
            Vitamin B12 coenzyme;
            5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide;
            (5'-Deoxy-5'-adenosyl)cobamide coenzyme;
            (5,6-Dimethylbenzimidazolyl)cobamide coenzyme;
            alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme;
            5'-Deoxy-5'-adenosylcobalamin;
            5'-Deoxy-5'-adenosyl vitamin B12;
            5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide;
            5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide;
            Calomide;
            Cobalamin coenzyme;
            Coenzyme B12;
            DMBC coenzyme;
            Dibencozide;
            Funacomide
FORMULA     C72H100CoN18O17P
MASS        1578.6583
REMARK      Same as: D00042
COMMENT     coordination compound
REACTION    R01492 R05223
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      1.17.4.2 (C)    2.5.1.17        2.7.8.26        5.4.3.3 (C)
            5.4.3.4 (C)     5.4.3.5 (C)     5.4.3.7 (C)     5.4.99.1 (C)
            5.4.99.4 (C)    5.4.99.13 (C)
DBLINKS     CAS: 13870-90-1
            PubChem: 3494
            ChEBI: 18408
            NIKKAJI: J2.221.278H
ATOM        109
            1   Z   Co   19.1366  -15.4147 #+
            2   N2x N    17.8076  -14.1535
            3   N1y N    17.8076  -16.8112
            4   N2x N    20.5104  -14.1985
            5   N2x N    20.4804  -16.7811
            6   N5x N    21.2504  -25.5382
            7   C1z C    16.5841  -14.3485
            8   C2y C    18.0254  -12.9373
            9   C1y C    16.5841  -16.6309
            10  C2y C    18.0103  -18.0348
            11  C2y C    20.2476  -12.9747
            12  C2y C    21.7566  -14.3111
            13  C2y C    20.2627  -17.9897
            14  C2y C    21.7266  -16.6159
            15  C8y C    22.4141  -25.9061
            16  C8x C    20.5371  -26.5293
            17  C1z C    16.0208  -13.2299
            18  C1a C    15.3677  -14.6790
            19  C1y C    16.9143  -12.3590
            20  C2y C    19.1440  -12.5169
            21  C1y C    16.0208  -17.7345
            22  C1z C    16.9143  -18.6130
            23  C2y C    19.1440  -18.4702
            24  C1z C    21.3288  -12.3590
            25  C1y C    22.2522  -13.1774
            26  C2x C    22.2147  -15.4598
            27  C1y C    21.3438  -18.5830
            28  C1z C    22.2522  -17.7345
            29  C8y C    22.4065  -27.1299
            30  C8x C    23.4652  -25.3055
            31  N4y N    21.2504  -27.5127
            32  C1b C    13.1722  -13.2225
            33  C1a C    15.6905  -12.0213
            34  C1b C    16.9368  -11.1204
            35  C1a C    19.1366  -11.2630
            36  C1b C    14.6845  -17.8621
            37  C1b C    16.5493  -20.8242
            38  C1a C    17.8131  -21.3707
            39  C1a C    19.1366  -19.7090
            40  C1b C    21.3212  -11.1054
            41  C1a C    19.9174  -10.0064
            42  C1b C    23.4984  -13.1700
            43  C1b C    21.4714  -19.8216
            44  C1a C    23.4533  -17.4193
            45  C1a C    22.7100  -18.9056
            46  C8x C    23.4652  -27.7380
            47  C8y C    24.5238  -25.9061
            48  C1y C    15.6586  -29.6958
            49  C5a C    12.5641  -12.1489
            50  C1b C    15.8708  -10.4973
            51  C5a C    14.2490  -19.0108
            52  C1b C    15.3281  -21.1673
            53  C5a C    22.3948  -10.4823
            54  C1b C    24.0991  -12.0888
            55  C1b C    22.5975  -20.3321
            56  C8y C    24.5238  -27.1299
            57  C1a C    25.5823  -25.3055
            58  C1y C    15.2907  -28.5247
            59  O2x O    14.5999  -30.2965
            60  N1a N    11.3253  -12.1339
            61  O5a O    13.1872  -11.0827
            62  C5a C    15.8858   -9.2511
            63  N1a N    13.0254  -19.2135
            64  O5a O    15.0300  -19.9568
            65  C5a C    15.3207  -22.4136
            66  N1a N    22.3874   -9.2361
            67  O5a O    23.4760  -11.0978
            68  C5a C    25.3453  -12.0814
            69  C5a C    22.7177  -21.5633
            70  C1a C    25.5823  -27.7380
            71  C1y C    14.0595  -28.5097
            72  O1a O    16.0189  -27.5487
            73  C1y C    13.6841  -29.6658
            74  N1a N    14.8123   -8.6277
            75  O5a O    16.9668   -8.6428
            76  N1b N    14.2471  -23.0367
            77  O5a O    16.3793  -23.0443
            78  N1a N    25.9610  -11.0002
            79  O5a O    25.9758  -13.1624
            80  N1a N    21.7042  -22.2766
            81  O5a O    23.8587  -22.0815
            82  O2b O    13.3536  -27.5112
            83  C1b C    12.4303  -30.0862
            84  C1b C    14.2471  -24.3206
            85  P1b P    11.9948  -26.9106
            86  O1a O    12.1751  -31.3775
            87  C1c C    13.1285  -24.9661
            88  O2b O    13.1359  -26.2500
            89  O1c O    10.8538  -26.2500 #-
            90  O1c O    11.0639  -27.8415
            91  C1a C    12.0249  -24.3206
            92  C1y C    26.2373  -16.0301
            93  O2x O    27.2582  -15.2868
            94  C1y C    26.6350  -17.2313
            95  C1y C    28.3093  -16.0752
            96  C1y C    27.9113  -17.2313
            97  O1a O    26.2222  -18.4474
            98  N4y N    29.4954  -15.6922
            99  O1a O    28.5196  -18.2824
            100 C8y C    30.4791  -16.3754
            101 C8x C    29.9385  -14.4009
            102 C8y C    31.6202  -15.5346
            103 N5x N    30.5991  -17.6893
            104 N5x N    31.2749  -14.4085
            105 C8y C    32.7839  -16.0525
            106 C8x C    31.8303  -18.2297
            107 N5x N    32.9339  -17.4189
            108 N1a N    33.8048  -15.2868
            109 C1b C    24.9159  -14.7656
BOND        119
            1     1   3 1
            2     2   7 1
            3     2   8 2
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     4  12 2
            8     5  13 2
            9     5  14 1
            10    6  15 1
            11    6  16 2
            12    7  17 1
            13    7  18 1 #Down
            14    8  19 1
            15    8  20 1
            16    9  21 1
            17   10  22 1
            18   10  23 2
            19   11  24 1
            20   12  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 1
            24   15  29 2
            25   15  30 1
            26   16  31 1
            27   17  32 1 #Up
            28   17  33 1 #Down
            29   19  34 1 #Down
            30   20  35 1
            31   21  36 1 #Up
            32   22  37 1 #Down
            33   22  38 1 #Up
            34   23  39 1
            35   24  40 1 #Up
            36   24  41 1 #Down
            37   25  42 1 #Down
            38   27  43 1 #Down
            39   28  44 1
            40   28  45 1
            41   29  46 1
            42   30  47 2
            43   48  31 1 #Up
            44   32  49 1
            45   34  50 1
            46   36  51 1
            47   37  52 1
            48   40  53 1
            49   42  54 1
            50   43  55 1
            51   46  56 2
            52   47  57 1
            53   48  58 1
            54   48  59 1
            55   49  60 1
            56   49  61 2
            57   50  62 1
            58   51  63 1
            59   51  64 2
            60   52  65 1
            61   53  66 1
            62   53  67 2
            63   54  68 1
            64   55  69 1
            65   56  70 1
            66   58  71 1
            67   58  72 1 #Up
            68   73  59 1
            69   62  74 1
            70   62  75 2
            71   65  76 1
            72   65  77 2
            73   68  78 1
            74   68  79 2
            75   69  80 1
            76   69  81 2
            77   71  82 1 #Up
            78   73  83 1 #Down
            79   76  84 1
            80   82  85 1
            81   83  86 1
            82   84  87 1
            83   85  88 1
            84   85  89 1
            85   85  90 2
            86   87  91 1 #Down
            87    7   9 1
            88   11  20 2
            89   13  23 1
            90   14  26 2
            91   17  19 1
            92   21  22 1
            93   24  25 1
            94   27  28 1
            95   29  31 1
            96   47  56 1
            97   71  73 1
            98   87  88 1
            99   92  93 1
            100  92  94 1
            101  93  95 1
            102  94  96 1
            103  94  97 1 #Down
            104  95  98 1 #Up
            105  96  99 1 #Down
            106  98 100 1
            107  98 101 1
            108 100 102 2
            109 100 103 1
            110 101 104 2
            111 102 105 1
            112 103 106 2
            113 105 107 2
            114 105 108 1
            115  95  96 1
            116 102 104 1
            117 106 107 1
            118  92 109 1 #Up
            119   1 109 1
///
ENTRY       C00195                      Compound
NAME        N-Acylsphingosine;
            Ceramide
FORMULA     C19H36NO3R
REMARK
REACTION    R01493 R01494 R01495 R01496 R01497 R01498 R01500 R01501
            R01503 R01891 R02541 R03617 R04118 R04921 R06157 R06275
            R06277 R06283 R06519 R06522 R08969
PATHWAY     ko00600  Sphingolipid metabolism
            ko01100  Metabolic pathways
            ko04722  Neurotrophin signaling pathway
            ko04920  Adipocytokine signaling pathway
            ko05140  Leishmaniasis
ENZYME      1.14.-.-        2.3.1.24        2.4.1.47        2.4.1.80
            2.7.1.138       2.7.8.3         2.7.8.27        2.7.8.-
            3.1.3.4         3.1.3.-         3.1.4.12        3.2.1.45
            3.2.1.46        3.2.1.62        3.2.1.123       3.5.1.23
DBLINKS     PubChem: 3495
            ChEBI: 17761 52639
            LIPIDMAPS: LMSP02010000
ATOM        24
            1   C1c C    17.0913  -16.5237
            2   C1c C    18.3194  -17.2053
            3   N1b N    17.0790  -15.1235
            4   C1b C    15.8875  -17.2361
            5   C2b C    19.5293  -16.4992
            6   O1a O    18.3317  -18.6117
            7   C5a C    18.2765  -14.4111
            8   O1a O    14.6715  -16.5483
            9   C2b C    20.7453  -17.1807
            10  O5a O    18.2642  -13.0170
            11  R   R    19.4924  -15.0990
            12  C1b C    21.9551  -16.4746
            13  C1b C    23.1772  -17.1563
            14  C1b C    24.3870  -16.4500
            15  C1b C    25.6031  -17.1318
            16  C1b C    26.8190  -16.4254
            17  C1b C    28.0350  -17.1072
            18  C1b C    29.2448  -16.3948
            19  C1b C    30.4669  -17.0826
            20  C1b C    31.6767  -16.3702
            21  C1b C    32.8989  -17.0580
            22  C1b C    34.1026  -16.3456
            23  C1b C    35.3308  -17.0334
            24  C1a C    36.5345  -16.3211
BOND        23
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
///
ENTRY       C00196                      Compound
NAME        2,3-Dihydroxybenzoate;
            2,3-Dihydroxybenzoic acid
FORMULA     C7H6O4
MASS        154.0266
REACTION    R00821 R00980 R01504 R01505 R01506 R01507 R01508 R07644
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00629  Carbazole degradation
            ko01053  Biosynthesis of siderophore group nonribosomal peptides
            map01061  Biosynthesis of phenylpropanoids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.28        1.13.11.14      1.13.11.28      1.14.13.35
            1.14.99.23      2.7.7.58        4.1.1.46        6.3.2.14
DBLINKS     CAS: 303-38-8
            PubChem: 3496
            ChEBI: 18026
            KNApSAcK: C00002669
            PDB-CCD: DBH
            3DMET: B00056
            NIKKAJI: J79.590I
ATOM        11
            1   C8y C    25.0382  -15.4477
            2   C8y C    26.2612  -16.1457
            3   C6a C    25.0317  -14.0518
            4   C8x C    23.8279  -16.1457
            5   C8y C    26.2612  -17.5544
            6   O1a O    27.4651  -15.4413
            7   O6a O    26.2356  -13.3539
            8   O6a O    23.8279  -13.3602
            9   C8x C    23.8279  -17.5544
            10  C8x C    25.0382  -18.2652
            11  O1a O    27.4651  -18.2459
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    9  10 2
///
ENTRY       C00197                      Compound
NAME        3-Phospho-D-glycerate;
            D-Glycerate 3-phosphate;
            3-Phospho-(R)-glycerate;
            3-Phosphoglycerate
FORMULA     C3H7O7P
MASS        185.9929
COMMENT     The name "3-phosphoglycerate" also means 3-phospho-DL-glycerate (see
            [CPD:C00597])
REACTION    R00024 R01058 R01511 R01512 R01513 R01514 R01515 R01516
            R01517 R01518 R01660 R02188 R03140 R05768 R07159 R08887
            R09100
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00260  Glycine, serine and threonine metabolism
            ko00561  Glycerolipid metabolism
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00680  Methane metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.95        1.2.1.9         1.2.7.5         1.2.7.6
            2.4.1.217       2.7.1.31        2.7.1.106       2.7.2.3
            2.7.2.10        2.7.4.17        3.1.3.13        3.1.3.38
            3.6.1.7         4.1.1.39        5.4.2.1
DBLINKS     PubChem: 3497
            ChEBI: 17794
            KNApSAcK: C00019551
            PDB-CCD: 3PG
            3DMET: B01185
            NIKKAJI: J40.061K
ATOM        11
            1   P1b P    28.1241  -16.2279
            2   O2b O    26.7498  -16.2222
            3   O1c O    29.5274  -16.2512
            4   O1c O    28.1474  -14.8945
            5   O1c O    28.1125  -17.5382
            6   C1b C    25.5095  -15.5060
            7   C1c C    24.2750  -16.2222
            8   C6a C    23.0404  -15.5060
            9   O1a O    24.2750  -17.6547
            10  O6a O    21.8002  -16.2222
            11  O6a O    23.0404  -14.0792
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2
///
ENTRY       C00198                      Compound
NAME        D-Glucono-1,5-lactone;
            Gluconic lactone;
            Gluconic acid lactone;
            1,5-Gluconolactone;
            delta-Gluconolactone;
            D-Gluconolactone;
            Gluconolactone
FORMULA     C6H10O6
MASS        178.0477
REMARK      Same as: D04332
REACTION    R00300 R00305 R00874 R01519 R01520 R01521 R01522 R03861
            R06620 R07147
PATHWAY     ko00030  Pentose phosphate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.47        1.1.1.118       1.1.1.119       1.1.1.121
            1.1.3.4         1.1.3.5         1.1.5.2         1.1.99.10
            1.1.99.28       2.3.1.132       2.4.1.1 (I)     3.1.1.17
DBLINKS     CAS: 90-80-2
            PubChem: 3498
            ChEBI: 16217
            PDB-CCD: LGC
            3DMET: B01186
            NIKKAJI: J1.174F
ATOM        12
            1   C1y C    22.1850  -14.1680
            2   C1y C    20.9673  -13.4694
            3   O7x O    22.1850  -15.5779
            4   C1b C    23.3898  -13.4694
            5   C1y C    19.7561  -14.1680
            6   O1a O    20.9610  -12.0788
            7   C7x C    20.9673  -16.2893
            8   O1a O    24.6010  -14.1615
            9   C1y C    19.7561  -15.5779
            10  O1a O    18.5512  -13.4694
            11  O6a O    21.0310  -17.6864
            12  O1a O    18.5449  -16.2700
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C00199                      Compound
NAME        D-Ribulose 5-phosphate
FORMULA     C5H11O8P
MASS        230.0192
REACTION    R01056 R01523 R01524 R01525 R01526 R01528 R01529 R01530
            R05338 R07281 R07456
PATHWAY     ko00030  Pentose phosphate pathway
            ko00040  Pentose and glucuronate interconversions
            ko00680  Methane metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko00740  Riboflavin metabolism
            ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.44        1.1.1.137       2.7.1.16        2.7.1.19
            2.7.1.47        4.1.2.43        4.1.99.12       5.1.3.1
            5.3.1.6         5.3.1.13
DBLINKS     CAS: 551-85-9
            PubChem: 3499
            ChEBI: 17363
            PDB-CCD: 5RP
            3DMET: B01187
            NIKKAJI: J275.266B
ATOM        14
            1   C1c C    22.4623  -16.5891
            2   C1c C    23.6773  -17.2876
            3   C5a C    21.2542  -17.2876
            4   O1a O    22.4623  -15.1910
            5   C1b C    24.8914  -16.5891
            6   O1a O    23.6773  -18.6857
            7   C1b C    20.0333  -16.5891
            8   O5a O    21.2542  -18.6857
            9   O2b O    26.1063  -17.2876
            10  O1a O    18.8251  -17.2876
            11  P1b P    27.5046  -17.2817
            12  O1c O    28.9086  -17.2817
            13  O1c O    27.5046  -15.8779
            14  O1c O    27.5046  -18.6800
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
///
ENTRY       C00200                      Compound
NAME        Phenazine methosulfate;
            N-Methylphenazonium methosulfate;
            5-Methylphenazinium methyl sulphate
FORMULA     C13H11N2. CH3SO4
MASS        306.0674
DBLINKS     CAS: 299-11-6
            PubChem: 3500
            ChEBI: 8055
            NIKKAJI: J237.330K
ATOM        21
            1   C8y C    21.4748  -15.8597
            2   C8y C    21.4748  -14.4689
            3   N5y N    22.6970  -16.5581 #+
            4   C8x C    20.2701  -16.5640
            5   N5x N    22.6853  -13.7646
            6   C8x C    20.2701  -13.7822
            7   C8y C    23.8431  -15.8656
            8   C1a C    22.6911  -17.9489
            9   C8x C    19.0713  -15.8597
            10  C8y C    23.9016  -14.4573
            11  C8x C    19.0713  -14.4689
            12  C8x C    25.1470  -16.5640
            13  C8x C    25.1178  -13.7413
            14  C8x C    26.2990  -15.8597
            15  C8x C    26.3517  -14.4340
            16  S4a S    30.9201  -15.6910
            17  O2a O    29.5407  -15.6910
            18  O1d O    30.9142  -14.0789
            19  O1d O    30.9142  -17.0411
            20  O1d O    32.2004  -15.6910 #-
            21  C1a C    28.3652  -15.0159
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   12  14 2
            14   13  15 2
            15    7  10 2
            16    9  11 1
            17   14  15 1
            18   16  17 1
            19   16  18 2
            20   16  19 2
            21   16  20 1
            22   17  21 1
///
ENTRY       C00201                      Compound
NAME        Nucleoside triphosphate;
            NTP
FORMULA     C5H12O13P3R
REACTION    R00331 R00333 R00444 R01532 R02319 R02320 R02321 R02432
            R03149 R05512
PATHWAY     ko03018  RNA degradation
ENZYME      2.7.1.40        2.7.1.74        2.7.4.6         2.7.4.10
            2.7.7.6         2.7.7.28        2.7.7.46        2.7.7.48
            3.6.1.15        3.6.1.19
DBLINKS     PubChem: 3501
            ChEBI: 17326
ATOM        22
            1   C1y C    29.1515  -15.6280
            2   C1y C    29.5651  -16.9275
            3   C1b C    27.8636  -15.2027
            4   O2x O    30.2354  -14.8414
            5   C1y C    30.9287  -16.9275
            6   O1a O    28.7611  -18.0229
            7   O2b O    26.8556  -16.1057
            8   C1y C    31.3542  -15.6280
            9   O1a O    31.7213  -18.0229
            10  P1b P    25.4920  -16.1057
            11  O2c O    24.1401  -16.1057
            12  O1c O    25.4920  -14.7481
            13  O1c O    25.4920  -17.4577
            14  P1b P    22.7823  -16.1057
            15  O2c O    21.4246  -16.1057
            16  O1c O    22.7823  -14.7481
            17  O1c O    22.7823  -17.4577
            18  P1b P    20.0670  -16.1057
            19  O1c O    18.7151  -16.1057
            20  O1c O    20.0670  -14.7481
            21  O1c O    20.0670  -17.4577
            22  R   R    32.6934  -15.1832
BOND        22
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    5   8 1
            22    8  22 1 #Up
///
ENTRY       C00202                      Compound
NAME        Isoflurophate;
            Diisopropyl fluorophosphate;
            DFP
FORMULA     C6H14FO3P
MASS        184.0665
REMARK      Same as: D00043
COMMENT     irreversible cholinesterase inhibitor
REACTION    R01533
ENZYME      3.1.8.2         3.4.14.9 (I)    3.4.16.2 (I)    3.4.16.5 (I)
            3.4.16.6 (I)    3.4.19.1 (I)    3.4.19.2 (I)    3.4.21.21 (I)
            3.4.21.48 (I)   3.4.21.95 (I)
DBLINKS     CAS: 55-91-4
            PubChem: 3502
            ChEBI: 17941
            3DMET: B00057
            NIKKAJI: J4.564K
ATOM        11
            1   P1b P    23.2694  -15.1480
            2   O2b O    21.8252  -15.1480
            3   O2b O    23.2694  -16.5348
            4   O3b O    23.2183  -13.7549
            5   X   F    24.6114  -15.1545
            6   C1c C    20.3425  -15.1352
            7   C1c C    23.2694  -17.9279
            8   C1a C    19.6268  -13.9402
            9   C1a C    19.6715  -16.3495
            10  C1a C    22.0616  -18.6183
            11  C1a C    24.4709  -18.6183
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 1
            10    7  11 1
///
ENTRY       C00203                      Compound
NAME        UDP-N-acetyl-D-galactosamine
FORMULA     C17H27N3O17P2
MASS        607.0816
REMARK      Same as: G10611
REACTION    R00418 R01537 R02183 R03490 R04182 R04423 R04584 R04603
            R04615 R04645 R05108 R05109 R05631 R06894
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.-         2.4.1.40        2.4.1.41        2.4.1.79
            2.4.1.88        2.4.1.92        2.4.1.165       2.4.1.175
            5.1.3.2         5.1.3.7
DBLINKS     PubChem: 3503
            ChEBI: 16650
            PDB-CCD: UD2
            3DMET: B04647
            NIKKAJI: J443.675J
ATOM        39
            1   C1y C    33.3354  -26.2502
            2   N4y N    33.7146  -24.0808
            3   O2x O    32.3324  -25.5154
            4   C1y C    32.9681  -27.3931
            5   C8y C    32.6590  -23.4686
            6   C8x C    34.7700  -23.4510
            7   C1y C    31.3411  -26.2269
            8   C1y C    31.7317  -27.3931
            9   O1a O    33.6970  -28.3729
            10  N4x N    32.6532  -22.2382
            11  O5x O    31.6093  -24.0808
            12  C8x C    34.7641  -22.2206
            13  C1b C    30.1982  -25.8596
            14  O1a O    31.0262  -28.3846
            15  C8y C    33.6970  -21.6201
            16  O2b O    29.4634  -26.8392
            17  O5x O    33.7670  -20.3953
            18  P1b P    27.5622  -26.8333
            19  O2c O    25.7486  -26.8857
            20  O1c O    27.5505  -25.4104
            21  O1c O    27.5505  -28.3963
            22  P1b P    24.0167  -26.8917
            23  O2b O    22.5181  -26.8917
            24  O1c O    24.0051  -25.4747
            25  O1c O    24.0167  -28.4895
            26  C1y C    21.2993  -27.5915
            27  C1y C    21.2993  -28.9910
            28  O2x O    20.0745  -26.8917
            29  C1y C    20.0745  -29.6966
            30  N1b N    23.0195  -30.2506
            31  C1y C    18.8674  -27.5915
            32  C1y C    18.8674  -28.9910
            33  O1a O    20.0745  -31.0845
            34  C5a C    24.0342  -31.0378
            35  C1b C    17.6662  -26.8917
            36  O1a O    17.6662  -29.6966
            37  C1a C    25.3347  -30.5014
            38  O5a O    24.0167  -32.2859
            39  O1a O    16.5932  -27.7956
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1 #Up
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39    7   8 1
            40   12  15 1
            41   31  32 1
///
ENTRY       C00204                      Compound
NAME        2-Dehydro-3-deoxy-D-gluconate;
            2-Keto-3-deoxy-D-gluconate
FORMULA     C6H10O6
MASS        178.0477
REACTION    R01538 R01540 R01541 R01542 R01543 R01544 R05606 R08570
PATHWAY     ko00030  Pentose phosphate pathway
            ko00040  Pentose and glucuronate interconversions
            ko01100  Metabolic pathways
ENZYME      1.1.1.125       1.1.1.126       1.1.1.127       2.7.1.45
            4.1.2.-         4.2.1.7         4.2.1.8         4.2.1.39
            4.3.1.9
DBLINKS     PubChem: 3504
            ChEBI: 17032
            3DMET: B04648
ATOM        12
            1   O1a O    23.2691  -27.2687
            2   C1b C    24.4603  -26.5876
            3   C1c C    24.4603  -25.2067
            4   C1c C    24.4603  -23.8316
            5   O1a O    25.8414  -25.2067
            6   C1b C    23.8625  -22.4508
            7   O1a O    25.8414  -23.8316
            8   C5a C    24.4603  -21.0826
            9   C6a C    24.4603  -19.7018
            10  O5a O    25.8414  -21.0826
            11  O6a O    25.6516  -19.0149
            12  O6a O    23.2691  -19.0149
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 2
///
ENTRY       C00205                      Compound
NAME        hn;
            Light
REACTION    R02128 R02905 R03137 R03311 R03536 R03677 R03907 R04036
            R04063 R04078 R07128
ENZYME      1.1.1.82 (E)    1.13.12.5       1.13.12.6       1.13.12.7
            1.13.12.8       1.13.12.13      1.14.14.3       1.14.99.21
DBLINKS     PubChem: 3505
            ChEBI: 30212
            NIKKAJI: J471.345A
///
ENTRY       C00206                      Compound
NAME        dADP;
            2'-Deoxyadenosine 5'-diphosphate
FORMULA     C10H15N5O9P2
MASS        411.0345
REMARK
REACTION    R01137 R01138 R01139 R01140 R01330 R01547 R01548 R01549
            R01965 R02017 R02850 R02868
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      1.17.4.1        2.7.1.1         2.7.1.40        2.7.1.48
            2.7.4.3         2.7.4.6         2.7.4.11
DBLINKS     PubChem: 3506
            ChEBI: 16174
            PDB-CCD: DAT
            3DMET: B01188
            NIKKAJI: J247.700I
ATOM        26
            1   N4y N    29.0838  -15.0255
            2   C8y C    30.1412  -15.7617
            3   C1y C    27.7985  -15.4403
            4   C8x C    29.5628  -13.6293
            5   C8y C    31.3739  -14.8561
            6   N5x N    30.2755  -17.1813
            7   O2x O    26.6591  -14.5931
            8   C1x C    27.3602  -16.6907
            9   N5x N    31.0117  -13.6350
            10  C8y C    32.6301  -15.4054
            11  C8x C    31.6018  -17.7714
            12  C1y C    25.5492  -15.3820
            13  C1y C    25.9814  -16.6907
            14  N5x N    32.7936  -16.8892
            15  N1a N    33.7400  -14.5815
            16  C1b C    24.2288  -14.9554
            17  O1a O    25.5316  -18.0168
            18  O2b O    23.1889  -15.8903
            19  P1b P    21.7925  -15.8903
            20  O2c O    20.3962  -15.8903
            21  O1c O    21.7867  -17.2865
            22  O1c O    21.7867  -14.4939
            23  P1b P    18.9998  -15.8844
            24  O1c O    18.9883  -17.2806
            25  O1c O    17.5978  -15.8844
            26  O1c O    18.9883  -14.4881
BOND        28
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   23  25 1
            25   23  26 2
            26    5   9 1
            27   11  14 1
            28   12  13 1
///
ENTRY       C00207                      Compound
NAME        Acetone;
            Dimethyl ketone;
            2-Propanone
FORMULA     C3H6O
MASS        58.0419
REMARK      Same as: D02311
REACTION    R01366 R01550 R01553 R03796 R05564 R05568 R05735 R08207
            R08543
PATHWAY     ko00072  Synthesis and degradation of ketone bodies
            ko00640  Propanoate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.80        1.14.13.102     1.14.13.-       1.14.15.-
            2.6.3.1         4.1.1.4         4.1.2.37        4.2.3.-
            6.4.1.6
DBLINKS     CAS: 67-64-1
            PubChem: 3507
            ChEBI: 15347
            3DMET: B00058
            NIKKAJI: J2.365E
ATOM        4
            1   C5a C    22.1200  -16.5200
            2   C1a C    20.9101  -17.2215
            3   C1a C    23.3299  -17.2215
            4   O5a O    22.1200  -15.1171
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       C00208                      Compound
NAME        Maltose;
            Malt sugar;
            alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: D00044 G00275
REACTION    R00028 R00957 R01555 R01556 R01557 R02112 R04111 R05196
PATHWAY     ko00500  Starch and sucrose metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
            ko02030  Bacterial chemotaxis
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.3.1.79        2.4.1.8         2.4.1.25        2.4.1.139
            2.7.1.69        3.2.1.2         3.2.1.20        5.4.99.16
DBLINKS     CAS: 69-79-4
            PubChem: 3508
            ChEBI: 17306
            KNApSAcK: C00001140
            3DMET: B04649
            NIKKAJI: J4.871B
ATOM        23
            1   C1y C    27.4952  -17.6709
            2   C1y C    27.4952  -16.2679
            3   O2a O    26.2844  -18.3695
            4   C1y C    28.7120  -18.3638
            5   O2x O    28.7120  -15.5692
            6   C1b C    26.2844  -15.5633
            7   C1y C    25.0735  -19.0682
            8   C1y C    29.9231  -17.6709
            9   O1a O    28.7120  -19.7668
            10  C1y C    29.9231  -16.2679
            11  O1a O    25.0735  -16.2679
            12  O2x O    23.8684  -18.3638
            13  C1y C    25.0735  -20.4712
            14  O1a O    31.1340  -18.3638
            15  O1a O    31.1340  -15.5692
            16  C1y C    22.6516  -19.0682
            17  C1y C    23.8684  -21.1641
            18  O1a O    26.2844  -21.1641
            19  C1y C    22.6516  -20.4712
            20  C1b C    21.4348  -18.3638
            21  O1a O    23.8684  -22.5671
            22  O1a O    21.4348  -21.1641
            23  O1a O    20.2239  -19.0682
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Either
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       C00209                      Compound
NAME        Oxalate;
            Oxalic acid;
            Ethanedioic acid
FORMULA     C2H2O4
MASS        89.9953
REACTION    R00273 R00338 R00466 R00522 R00646 R01558 R01559 R07290
            R09157
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.3.4         1.2.3.5         1.13.11.13      2.8.3.2
            2.8.3.16        3.7.1.1         3.8.1.-         4.1.1.2
            6.2.1.8
DBLINKS     CAS: 144-62-7
            PubChem: 3509
            ChEBI: 16995
            KNApSAcK: C00001198
            PDB-CCD: OXD
            3DMET: B00059
            NIKKAJI: J2.954H
ATOM        6
            1   C6a C    21.5154  -16.5174
            2   C6a C    22.7246  -15.8226
            3   O6a O    20.2994  -15.8226
            4   O6a O    21.5154  -17.9897
            5   O6a O    23.9406  -16.5174
            6   O6a O    22.7246  -14.5603
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
///
ENTRY       C00210                      Compound
NAME        Cobamide
FORMULA     C53H81CoN11O15P
MASS        1201.4983
COMMENT     generic compound
ENZYME      1.4.3.8 (C)     2.1.1.13 (C)    4.2.1.28 (C)    4.2.1.30 (C)
            4.3.1.2 (C)     4.3.1.7 (C)     5.4.99.2 (C)
DBLINKS     CAS: 14709-02-5
            PubChem: 3510
            ChEBI: 3796
ATOM        81
            1   Z   Co   27.8866  -16.8147 #2+
            2   N2x N    26.5576  -15.5535
            3   N1y N    26.5576  -18.2112
            4   N2x N    29.2604  -15.5985
            5   N2x N    29.2304  -18.1811
            6   C1z C    25.3341  -15.7485
            7   C2y C    26.7754  -14.3373
            8   C1y C    25.3341  -18.0309
            9   C2y C    26.7603  -19.4348
            10  C2y C    28.9976  -14.3747
            11  C2y C    30.5066  -15.7111
            12  C2y C    29.0127  -19.3897
            13  C2y C    30.4766  -18.0159
            14  C1z C    24.7708  -14.6299
            15  C1a C    24.1177  -16.0790
            16  C1y C    25.6643  -13.7590
            17  C2y C    27.8940  -13.9169
            18  C1y C    24.7708  -19.1345
            19  C1z C    25.6643  -20.0130
            20  C2y C    27.8940  -19.8702
            21  C1z C    30.0788  -13.7590
            22  C1y C    31.0022  -14.5774
            23  C2x C    30.9647  -16.8598
            24  C1y C    30.0938  -19.9830
            25  C1z C    31.0022  -19.1345
            26  C1b C    21.9222  -14.6225
            27  C1a C    24.4405  -13.4213
            28  C1b C    25.6868  -12.5204
            29  C1a C    27.8866  -12.6630
            30  C1b C    23.4345  -19.2621
            31  C1b C    25.2993  -22.2242
            32  C1a C    26.5631  -22.7707
            33  C1a C    27.8866  -21.1090
            34  C1b C    30.0712  -12.5054
            35  C1a C    28.6674  -11.4064
            36  C1b C    32.2484  -14.5700
            37  C1b C    30.2214  -21.2216
            38  C1a C    32.2033  -18.8193
            39  C1a C    31.4600  -20.3056
            40  C1y C    24.4086  -31.0958
            41  C5a C    21.3141  -13.5489
            42  C1b C    24.6208  -11.8973
            43  C5a C    22.9990  -20.4108
            44  C1b C    24.0781  -22.5673
            45  C5a C    31.1448  -11.8823
            46  C1b C    32.8491  -13.4888
            47  C1b C    31.6975  -21.5921
            48  C1y C    24.0407  -29.9247
            49  O2x O    23.3499  -31.6965
            50  N1a N    20.0753  -13.5339
            51  O5a O    21.9372  -12.4827
            52  C5a C    24.6358  -10.6511
            53  N1a N    21.7754  -20.6135
            54  O5a O    23.7800  -21.3568
            55  C5a C    24.0707  -23.8136
            56  N1a N    31.1374  -10.6361
            57  O5a O    32.2260  -12.4978
            58  C5a C    34.0953  -13.4814
            59  C5a C    32.0977  -22.9633
            60  C1y C    22.8095  -29.9097
            61  O1a O    24.7689  -28.9487
            62  C1y C    22.4341  -31.0658
            63  N1a N    23.5623  -10.0277
            64  O5a O    25.7168  -10.0428
            65  N1b N    22.9971  -24.4367
            66  O5a O    25.1293  -24.4443
            67  N1a N    34.7110  -12.4002
            68  O5a O    34.7258  -14.5624
            69  N1a N    31.0842  -23.6766
            70  O5a O    33.2387  -23.4815
            71  O2b O    22.1036  -28.9112
            72  C1b C    21.1803  -31.4862
            73  C1b C    22.9971  -25.7206
            74  P1b P    20.7448  -28.3106
            75  O1a O    20.9251  -32.7775
            76  C1c C    21.8785  -26.3661
            77  O2b O    21.8859  -27.6500
            78  O1c O    19.6038  -27.6500
            79  O1c O    19.8139  -29.2415
            80  C1a C    20.7749  -25.7206
            81  O1a O    25.6210  -30.3958
BOND        86
            1     1   3 1
            2     2   6 1
            3     2   7 2
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     4  11 2
            8     5  12 2
            9     5  13 1
            10    6  14 1
            11    6  15 1 #Down
            12    7  16 1
            13    7  17 1
            14    8  18 1
            15    9  19 1
            16    9  20 2
            17   10  21 1
            18   11  22 1
            19   11  23 1
            20   12  24 1
            21   13  25 1
            22   14  26 1 #Up
            23   14  27 1 #Down
            24   16  28 1 #Down
            25   17  29 1
            26   18  30 1 #Up
            27   19  31 1 #Down
            28   19  32 1 #Up
            29   20  33 1
            30   21  34 1 #Up
            31   21  35 1 #Down
            32   22  36 1 #Down
            33   24  37 1 #Down
            34   25  38 1
            35   25  39 1
            36   26  41 1
            37   28  42 1
            38   30  43 1
            39   31  44 1
            40   34  45 1
            41   36  46 1
            42   37  47 1
            43   40  48 1
            44   40  49 1
            45   41  50 1
            46   41  51 2
            47   42  52 1
            48   43  53 1
            49   43  54 2
            50   44  55 1
            51   45  56 1
            52   45  57 2
            53   46  58 1
            54   47  59 1
            55   48  60 1
            56   48  61 1 #Up
            57   62  49 1
            58   52  63 1
            59   52  64 2
            60   55  65 1
            61   55  66 2
            62   58  67 1
            63   58  68 2
            64   59  69 1
            65   59  70 2
            66   60  71 1 #Up
            67   62  72 1 #Down
            68   65  73 1
            69   71  74 1
            70   72  75 1
            71   73  76 1
            72   74  77 1
            73   74  78 1
            74   74  79 2
            75   76  80 1 #Down
            76    6   8 1
            77   10  17 2
            78   12  20 1
            79   13  23 2
            80   14  16 1
            81   18  19 1
            82   21  22 1
            83   24  25 1
            84   60  62 1
            85   76  77 1
            86   40  81 1 #Up
///
ENTRY       C00211                      Compound
NAME        Collagen
FORMULA     C4H6N2O3R2(C7H9N2O2R)n
REMARK
DBLINKS     CAS: 9064-67-9
            PubChem: 3511
            NIKKAJI: J209.142I
ATOM        23
            1   C1y C     0.8138    0.1103
            2   N1y N    -0.0138    0.1103
            3   C5a C     1.5276   -0.3000
            4   C1x C     1.0655    0.8931
            5   C5a C    -0.7310   -0.3034
            6   C1x C    -0.2655    0.8931
            7   N1b N     2.5793    0.1138
            8   O5a O     1.5276   -1.1276
            9   C1x C     0.3966    1.3793
            10  C1c C    -1.4483    0.1034
            11  O5a O    -0.7276   -1.1310
            12  C1c C     3.2931   -0.3000
            13  N1b N    -2.1655   -0.3069
            14  R   R    -1.4483    0.9345
            15  C6a C     4.0103    0.1138
            16  R   R     3.2931   -1.1276
            17  C5a C    -3.1690    0.1000
            18  O6a O     4.7276   -0.3000
            19  O6a O     4.0103    0.9414
            20  C1c C    -3.8862   -0.3103
            21  O5a O    -3.1690    0.9310
            22  N1a N    -4.6000    0.0966
            23  R   R    -3.8828   -1.1414
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1 #Down
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   17  20 1
            20   17  21 2
            21   20  22 1
            22   20  23 1
            23    6   9 1
BRACKET     1    -2.7897   -0.5000   -2.7897    0.3276
            1     1.9000    0.3379    1.9000   -0.5000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C00212                      Compound
NAME        Adenosine
FORMULA     C10H13N5O4
MASS        267.0968
REMARK      Same as: D00045
REACTION    R00183 R00185 R00192 R01245 R01560 R01561 R01562 R01571
            R04936 R05695 R05696
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
            ko04270  Vascular smooth muscle contraction
ENZYME      1.1.3.39        2.4.2.1         2.7.1.20        2.7.1.74
            2.7.1.114       3.1.3.5         3.1.3.6         3.2.2.1
            3.2.2.7         3.2.2.8         3.3.1.1         3.5.4.4
DBLINKS     CAS: 58-61-7
            PubChem: 3512
            ChEBI: 16335
            KNApSAcK: C00007444
            PDB-CCD: ADN
            3DMET: B01189
            NIKKAJI: J4.501B
ATOM        19
            1   N4y N    21.8935  -16.5762
            2   C8y C    22.9578  -17.3132
            3   C1y C    20.6008  -16.9916
            4   C8x C    22.3672  -15.1784
            5   C8y C    24.1919  -16.4066
            6   N5x N    23.0923  -18.7344
            7   O2x O    19.4603  -16.1435
            8   C1y C    20.1739  -18.2432
            9   N5x N    23.8176  -15.1842
            10  C8y C    25.4437  -16.9565
            11  C8x C    24.4143  -19.3251
            12  C1y C    18.3607  -16.9331
            13  C1y C    18.7877  -18.2432
            14  O1a O    20.5832  -19.5767
            15  N5x N    25.6073  -18.4420
            16  N1a N    26.5490  -16.1376
            17  C1b C    17.0564  -16.5236
            18  O1a O    18.3431  -19.5709
            19  O1a O    15.9453  -17.3600
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1
///
ENTRY       C00213                      Compound
NAME        Sarcosine;
            N-Methylglycine
FORMULA     C3H7NO2
MASS        89.0477
REACTION    R00367 R00610 R00611 R01563 R01564 R01565 R01566 R05862
            R07227 R07243
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.19        1.5.3.1         1.5.3.10        1.5.99.1
            1.5.99.2        1.21.4.3        2.1.1.20        2.1.1.156
            2.1.1.157       2.1.1.162       3.5.1.59        3.5.3.3
DBLINKS     CAS: 107-97-1
            PubChem: 3513
            ChEBI: 15611
            PDB-CCD: SAR
            3DMET: B01190
            NIKKAJI: J5.067I
ATOM        6
            1   C1b C    27.6500  -17.5000
            2   C6a C    28.7700  -16.8000
            3   N1b N    26.2500  -16.8000
            4   O6a O    28.7700  -15.4000
            5   O6a O    29.8900  -17.5000
            6   C1a C    24.9900  -17.5000
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
///
ENTRY       C00214                      Compound
NAME        Thymidine;
            Deoxythymidine
FORMULA     C10H14N2O5
MASS        242.0903
REMARK
REACTION    R01567 R01568 R01569 R01570 R01571 R02806
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.2.4         2.4.2.6         2.7.1.21        2.7.1.114
            2.7.1.118       3.1.3.5         3.1.3.35
DBLINKS     CAS: 50-89-5
            PubChem: 3514
            ChEBI: 17748
            KNApSAcK: C00019698
            PDB-CCD: THM
            3DMET: B01191
            NIKKAJI: J4.548I
ATOM        17
            1   C1y C    25.2810  -16.2578
            2   O2x O    24.1363  -15.3876
            3   C1x C    24.8664  -17.5542
            4   C1y C    23.0093  -16.2285
            5   C1y C    23.4472  -17.5542
            6   C1b C    21.6778  -15.8081
            7   O1a O    23.0150  -18.9207
            8   O1a O    20.6442  -16.7482
            9   N4y N    26.5577  -15.9483
            10  C8y C    27.7528  -16.6465
            11  C8x C    26.5645  -14.5573
            12  N4x N    28.9743  -15.9612
            13  O5x O    27.6855  -18.0533
            14  C8y C    27.7765  -13.8560
            15  C8y C    28.9710  -14.5783
            16  C1a C    27.7833  -12.4650
            17  O5x O    30.1856  -13.8887
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1 #Up
            6     5   7 1 #Down
            7     6   8 1
            8     4   5 1
            9     9  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   14  15 1
            18    1   9 1 #Up
///
ENTRY       C00215                      Compound
NAME        Nucleotide
COMMENT     see the classified Nucleotide
REACTION    R00329 R01532 R01572 R07341
ENZYME      2.7.1.77        3.1.3.31        3.6.1.6         3.6.1.19
DBLINKS     PubChem: 3515
            ChEBI: 36976
///
ENTRY       C00216                      Compound
NAME        D-Arabinose
FORMULA     C5H10O5
MASS        150.0528
REMARK
REACTION    R01573 R01574 R01575 R01576 R01577
ENZYME      1.1.1.116       1.1.1.117       2.7.1.54        4.1.2.23
            5.3.1.3
DBLINKS     CAS: 10323-20-3
            PubChem: 3516
            ChEBI: 17108
            3DMET: B04650
            NIKKAJI: J15.056H
ATOM        10
            1   C1y C    25.6491  -16.5200
            2   C1y C    26.8684  -15.8200
            3   C1y C    24.4475  -15.8200
            4   O1a O    25.6608  -17.9201
            5   C1y C    26.8684  -14.4199
            6   O1a O    28.0819  -16.5200
            7   C1x C    24.4475  -14.4199
            8   O1a O    23.2399  -16.5200
            9   O2x O    25.6491  -13.7141
            10  O1a O    28.0819  -13.7141
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Either
            10    7   9 1
///
ENTRY       C00217                      Compound
NAME        D-Glutamate;
            D-Glutamic acid;
            D-Glutaminic acid;
            D-2-Aminoglutaric acid
FORMULA     C5H9NO4
MASS        147.0532
REMARK
REACTION    R00260 R00279 R01148 R01578 R01579 R01580 R01581 R01582
            R01583 R02783 R03063 R05839
PATHWAY     ko00471  D-Glutamine and D-glutamate metabolism
            ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.7         1.4.3.15        2.6.1.21        2.6.1.54
            2.6.1.74        3.5.1.2         3.5.1.35        3.5.1.38
            3.5.1.82        4.2.1.48        5.1.1.3         6.3.2.9
DBLINKS     CAS: 6893-26-1
            PubChem: 3517
            ChEBI: 15966
            KNApSAcK: C00019577
            3DMET: B01192
            NIKKAJI: J9.214B
ATOM        10
            1   C1c C    23.8372  -17.4608
            2   C1b C    25.0252  -16.7233
            3   C6a C    22.6023  -16.7994
            4   N1a N    23.8781  -18.8595
            5   C1b C    26.2601  -17.3788
            6   O6a O    21.4434  -17.5954
            7   O6a O    22.6198  -15.4007
            8   C6a C    27.4482  -16.6414
            9   O6a O    28.6830  -17.3028
            10  O6a O    27.4714  -15.2426
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C00218                      Compound
NAME        Methylamine;
            Methanamine
FORMULA     CH5N
MASS        31.0422
REACTION    R00606 R01584 R01585 R01586 R01587 R01588 R01589 R02919
            R03359 R03620 R04894 R05862 R06154 R07227 R08347
PATHWAY     ko00680  Methane metabolism
ENZYME      1.4.1.17        1.4.3.4         1.4.3.19        1.4.3.21
            1.4.99.3        1.5.8.1         1.21.4.3        2.1.1.21
            3.5.1.36        3.5.1.39        3.5.3.16        4.2.1.88
            6.3.4.12
DBLINKS     CAS: 74-89-5
            PubChem: 3518
            ChEBI: 16830
            PDB-CCD: NC
            3DMET: B00060
            NIKKAJI: J1.431A
ATOM        2
            1   C1a C    21.5130  -16.5187
            2   N1a N    22.7270  -15.8213
BOND        1
            1     1   2 1
///
ENTRY       C00219                      Compound
NAME        (5Z,8Z,11Z,14Z)-Icosatetraenoic acid;
            Arachidonate;
            Arachidonic acid;
            cis-5,8,11,14-Eicosatetraenoic acid
FORMULA     C20H32O2
MASS        304.2402
REMARK
COMMENT     n-6 fatty acids
            Precursor of Eicosanoids
REACTION    R01317 R01590 R01593 R01594 R01595 R01596 R01598 R01599
            R07038 R07041 R07046 R07047 R07048 R07049 R07050 R07051
            R07052 R07053 R07054 R08183 R08527
PATHWAY     ko00590  Arachidonic acid metabolism
            ko00591  Linoleic acid metabolism
            ko01040  Biosynthesis of unsaturated fatty acids
            ko01100  Metabolic pathways
            ko04270  Vascular smooth muscle contraction
            ko04664  Fc epsilon RI signaling pathway
            ko04666  Fc gamma R-mediated phagocytosis
            ko04730  Long-term depression
            ko04745  Phototransduction - fly
            ko04912  GnRH signaling pathway
            ko05140  Leishmaniasis
            ko05146  Amoebiasis
            map07034  Eicosanoids
ENZYME      1.13.11.31      1.13.11.33      1.13.11.34      1.13.11.40
            1.13.11.-       1.14.14.1       1.14.15.3       1.14.99.1
            3.1.1.4         3.1.2.2         6.2.1.15
DBLINKS     CAS: 506-32-1
            PubChem: 3519
            ChEBI: 15843
            LIPIDMAPS: LMFA01030001
            LipidBank: DFA0213
            KNApSAcK: C00000388
            PDB-CCD: ACD
            3DMET: B00061
            NIKKAJI: J12.228I
ATOM        22
            1   C2b C    22.3315  -17.1355
            2   C2b C    23.7282  -17.1355
            3   C1b C    21.1172  -17.8373
            4   C1b C    24.9423  -17.8373
            5   C2b C    19.9101  -17.1355
            6   C2b C    26.1566  -17.1355
            7   C2b C    18.5065  -17.1355
            8   C2b C    27.5533  -17.1355
            9   C1b C    17.3062  -17.8373
            10  C1b C    28.7673  -17.8373
            11  C1b C    16.0850  -17.1355
            12  C2b C    29.9745  -17.1355
            13  C1b C    14.8707  -17.8373
            14  C2b C    31.3783  -17.1355
            15  C6a C    13.6636  -17.1355
            16  C1b C    32.5924  -17.8373
            17  O6a O    12.4495  -17.8373
            18  O6a O    13.6636  -15.7386
            19  C1b C    33.7996  -17.1355
            20  C1b C    35.0139  -17.8373
            21  C1b C    36.2210  -17.1355
            22  C1a C    37.4353  -17.8373
BOND        21
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
///
ENTRY       C00220                      Compound
NAME        Methylene blue;
            Methylthioninium chloride
FORMULA     C16H18N3S. Cl
MASS        319.091
REMARK
DBLINKS     CAS: 61-73-4
            PubChem: 3520
            ChEBI: 6872
            NIKKAJI: J237.220G
ATOM        21
            1   C8y C    20.8893  -15.3533
            2   C8y C    20.8893  -13.9651
            3   S2x S    22.0967  -16.2165 #+
            4   C8x C    19.6878  -16.0533
            5   N5x N    22.0967  -13.2535
            6   C8x C    19.6878  -13.2769
            7   C8y C    23.3157  -15.3591
            8   C8y C    18.4978  -15.3533
            9   C8y C    23.3098  -13.9594
            10  C8x C    18.4978  -13.9651
            11  C8x C    24.5405  -16.0533
            12  N1c N    17.3021  -16.0357
            13  C8x C    24.5172  -13.2361
            14  C8y C    25.7655  -15.3474
            15  C1a C    16.1181  -15.3358
            16  C1a C    17.2964  -17.4122
            17  C8x C    25.7479  -13.9301
            18  N1c N    26.9612  -16.0299
            19  C1a C    26.9670  -17.4006
            20  C1a C    28.1452  -15.3242
            21  X   Cl   22.1900  -17.8263 #-
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 1
            18   18  19 1
            19   18  20 1
            20    7   9 2
            21    8  10 1
            22   14  17 1
///
ENTRY       C00221                      Compound
NAME        beta-D-Glucose
FORMULA     C6H12O6
MASS        180.0634
REACTION    R00026 R01520 R01521 R01522 R01600 R01602 R02187 R02887
            R03256 R04783 R06077 R06092 R06110 R06144 R09086
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00030  Pentose phosphate pathway
            ko00500  Starch and sucrose metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.47        1.1.3.4         1.1.3.5         2.7.1.1
            2.7.1.2         2.7.1.63        2.7.1.147       3.1.6.3
            3.2.1.21        3.2.1.23        3.2.1.85        5.1.3.3
DBLINKS     CAS: 492-61-5
            PubChem: 3521
            ChEBI: 15903
            PDB-CCD: BGC
            3DMET: B01193
            NIKKAJI: J44.213E
ATOM        12
            1   C1y C    27.5681  -13.6031
            2   C1y C    27.5681  -14.9976
            3   O2x O    28.7760  -12.8970
            4   C1b C    26.3603  -12.8970
            5   C1y C    28.7760  -15.6978
            6   O1a O    26.3603  -15.6978
            7   C1y C    29.9955  -13.5972
            8   O1a O    25.2924  -13.8015
            9   C1y C    29.9955  -14.9976
            10  O1a O    28.7817  -17.0983
            11  O1a O    31.2091  -12.8970
            12  O1a O    31.2091  -15.6978
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C00222                      Compound
NAME        3-Oxopropanoate;
            Malonate semialdehyde
FORMULA     C3H4O3
MASS        88.016
REACTION    R00705 R00706 R00740 R00907 R00908 R01604 R01607 R01608
            R01609 R01611 R05371 R05372 R05378 R06973
PATHWAY     ko00410  beta-Alanine metabolism
            ko00562  Inositol phosphate metabolism
            ko00640  Propanoate metabolism
            ko00641  3-Chloroacrylic acid degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.59        1.2.1.15        1.2.1.18        1.2.1.27
            1.7.3.5         2.6.1.18        2.6.1.19        2.6.1.55
            3.8.1.-         4.1.1.-         4.1.2.29        4.2.1.27
DBLINKS     PubChem: 3522
            ChEBI: 17960
            3DMET: B00062
            NIKKAJI: J7.174I
ATOM        6
            1   C1b C    25.6253  -16.8948
            2   C6a C    26.8418  -16.1930
            3   C4a C    24.4147  -16.1930
            4   O6a O    28.0523  -16.8948
            5   O6a O    26.8418  -14.7953
            6   O4a O    23.2041  -16.8948
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 2
///
ENTRY       C00223                      Compound
NAME        p-Coumaroyl-CoA;
            4-Coumaroyl-CoA;
            4-Hydroxycinnamoyl-CoA
FORMULA     C30H42N7O18P3S
MASS        913.152
REMARK
REACTION    R01613 R01614 R01615 R01616 R01617 R02416 R06544 R06545
            R06568 R06806 R07432 R07436 R07880 R07882 R07883 R07927
            R07929 R08767 R08796 R08805 R08807 R08809 R08815 R08983
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00360  Phenylalanine metabolism
            ko00940  Phenylpropanoid biosynthesis
            ko00941  Flavonoid biosynthesis
            ko00945  Stilbenoid, diarylheptanoid and gingerol biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.44        1.3.1.-         1.14.13.11      1.14.13.-
            2.3.1.64        2.3.1.74        2.3.1.95        2.3.1.133
            2.3.1.153       2.3.1.170       2.3.1.173       2.3.1.-
            6.2.1.12
DBLINKS     CAS: 119785-99-8
            PubChem: 3523
            ChEBI: 15499
            KNApSAcK: C00007280
            3DMET: B04651
            NIKKAJI: J796.717I
ATOM        59
            1   N4y N    19.7400  -13.0900
            2   C1y C    19.1800  -15.3300
            3   C8y C    17.4300  -13.0900
            4   C8x C    19.7400  -11.7600
            5   C1y C    18.7600  -16.4500
            6   O2x O    18.1300  -14.5600
            7   C8y C    17.4300  -11.7600
            8   N5x N    16.3100  -13.7200
            9   N5x N    18.5500  -11.0600
            10  C1y C    17.4300  -16.4500
            11  O1a O    19.5300  -17.5000
            12  C1y C    17.0800  -15.2600
            13  C8y C    16.3100  -11.1300
            14  C8x C    15.1900  -13.0900
            15  O2b O    16.8000  -17.3600
            16  C1b C    15.8200  -14.9100
            17  N5x N    15.1900  -11.7600
            18  N1a N    16.3100   -9.8000
            19  P1b P    15.4000  -17.3600
            20  O2b O    14.0700  -15.6800
            21  O1c O    15.4000  -16.1700
            22  O1c O    14.1400  -17.3600
            23  O1c O    15.4000  -18.6900
            24  P1b P    12.0400  -15.6800
            25  O2c O    12.0400  -18.4100
            26  O1c O    12.0400  -14.4900
            27  O1c O    10.7800  -15.6800
            28  P1b P    12.0400  -21.0700
            29  O2b O    13.4400  -21.0700
            30  O1c O    12.0400  -22.5400
            31  O1c O    10.7800  -21.0700
            32  C1b C    14.4900  -20.4400
            33  C1d C    15.6100  -21.0700
            34  C1c C    16.7300  -20.4400
            35  C1a C    15.6100  -22.1200
            36  C1a C    15.6100  -19.7400
            37  C5a C    17.8500  -21.0700
            38  O1a O    16.7300  -19.1100
            39  N1b N    18.9700  -20.4400
            40  O5a O    17.8500  -22.2600
            41  C1b C    20.0200  -21.0700
            42  C1b C    21.1400  -20.4400
            43  C5a C    22.2600  -21.0700
            44  N1b N    23.3800  -20.4400
            45  O5a O    22.2600  -22.2600
            46  C1b C    24.5000  -21.0700
            47  C1b C    25.6200  -20.4400
            48  S2a S    26.6700  -21.0700
            49  C5a C    27.8824  -20.3700
            50  C2b C    29.0949  -21.0700
            51  C2b C    30.3073  -20.3700
            52  C8y C    31.5197  -21.0700
            53  O5a O    27.8824  -18.9702
            54  C8x C    31.5197  -22.4699
            55  C8x C    32.7322  -23.1699
            56  C8y C    33.9446  -22.4699
            57  C8x C    33.9446  -21.0700
            58  C8x C    32.7322  -20.3700
            59  O1a O    35.1611  -23.1722
BOND        62
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  12 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   50  51 2
            54   51  52 1
            55   49  53 2
            56   52  54 2
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   52  58 1
            62   56  59 1
///
ENTRY       C00224                      Compound
NAME        Adenylyl sulfate;
            Adenosine 5'-phosphosulfate;
            APS;
            5'-Adenylyl sulfate
FORMULA     C10H14N5O10PS
MASS        427.0199
REACTION    R00508 R00509 R00529 R00530 R00531 R00860 R01618 R01619
            R05717 R07176 R08553
PATHWAY     ko00230  Purine metabolism
            ko00920  Sulfur metabolism
            ko01100  Metabolic pathways
ENZYME      1.8.4.9         1.8.4.10        1.8.99.2        2.7.1.25
            2.7.7.4         2.7.7.5         2.7.7.51        2.7.7.53
            3.1.3.7         3.6.2.1
DBLINKS     CAS: 485-84-7
            PubChem: 3524
            ChEBI: 17709
            KNApSAcK: C00007445
            PDB-CCD: ADX
            3DMET: B01194
            NIKKAJI: J37.502K
ATOM        27
            1   N4y N    26.9727  -15.8044
            2   C8y C    25.6584  -15.3894
            3   C1y C    25.8156  -17.7995
            4   C8x C    27.7774  -14.7041
            5   C8y C    25.6584  -14.0060
            6   N5x N    24.4575  -16.0874
            7   O2x O    24.7025  -17.0008
            8   C1y C    25.3944  -19.1073
            9   N5x N    26.9789  -13.5784
            10  C8y C    24.4575  -13.3207
            11  C8x C    23.2753  -15.3894
            12  C1y C    23.6022  -17.7995
            13  C1y C    24.0173  -19.1073
            14  O1a O    26.1929  -20.2078
            15  N5x N    23.2753  -14.0060
            16  N1a N    24.4575  -11.9498
            17  C1b C    22.3068  -17.3719
            18  O1a O    23.2124  -20.2078
            19  O2b O    22.0302  -16.0325
            20  P1b P    20.6530  -16.0263
            21  O2b O    19.2949  -16.0325
            22  O1c O    20.6530  -14.5917
            23  O1c O    20.6468  -17.3970
            24  S4a S    17.9179  -16.0263
            25  O1d O    17.9179  -14.5917
            26  O1d O    16.5533  -16.0263
            27  O1d O    17.9115  -17.3970
BOND        29
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   24  27 2
            27    5   9 1
            28   11  15 1
            29   12  13 1
///
ENTRY       C00225                      Compound
NAME        Methyl viologen;
            Paraquat dichloride;
            1,1'-Dimethyl-4,4'-bipyridinium dichloride
FORMULA     C12H14N2. 2Cl
MASS        256.0534
DBLINKS     CAS: 1910-42-5
            PubChem: 3525
            ChEBI: 28786
            NIKKAJI: J203.515D
ATOM        16
            1   C8y C    24.1308  -23.1758
            2   C8y C    25.5109  -23.1642
            3   C8x C    23.4350  -24.4039
            4   C8x C    23.4116  -21.9595
            5   C8x C    26.2244  -24.3746
            6   C8x C    26.2010  -21.9478
            7   C8x C    22.0374  -24.4039
            8   C8x C    22.0140  -21.9829
            9   C8x C    27.6279  -24.3746
            10  C8x C    27.6045  -22.0003
            11  N5y N    21.3298  -23.1875 #+
            12  N5y N    28.3179  -23.1466 #+
            13  C1a C    19.9380  -23.1992
            14  C1a C    29.8440  -23.1991
            15  X   Cl   16.9765  -23.1934 #-
            16  X   Cl   32.3664  -23.1232 #-
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14    8  11 2
            15   10  12 2
///
ENTRY       C00226                      Compound
NAME        Primary alcohol;
            1-Alcohol
FORMULA     CH3OR
REACTION    R00623 R00625 R00637 R00639 R02281 R02337
PATHWAY     ko00071  Fatty acid metabolism
ENZYME      1.1.1.1         1.1.1.2         1.1.1.71        1.1.3.13
            1.1.99.20       1.14.15.3       3.8.1.5
DBLINKS     PubChem: 3526
            ChEBI: 15734
ATOM        3
            1   C1b C    24.5000  -22.8418
            2   O1a O    25.7112  -23.5440
            3   R   R    23.2888  -23.5440
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C00227                      Compound
NAME        Acetyl phosphate
FORMULA     C2H5O5P
MASS        139.9875
REACTION    R00207 R00230 R00315 R00317 R00320 R00761 R01620 R01621
            R05651 R07226 R07227 R07228
PATHWAY     ko00430  Taurine and hypotaurine metabolism
            ko00620  Pyruvate metabolism
            ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.3.3         1.21.4.2        1.21.4.3        1.21.4.4
            2.3.1.8         2.3.1.32        2.3.3.15        2.7.2.1
            2.7.2.12        2.7.2.15        3.6.1.7         4.1.2.9
            4.1.2.22
DBLINKS     PubChem: 3527
            ChEBI: 15350
            KNApSAcK: C00019559
            PDB-CCD: UVW
            3DMET: B00063
            NIKKAJI: J37.490C
ATOM        8
            1   P1b P    23.3911  -16.1436
            2   O7a O    22.1056  -16.1573
            3   O1c O    24.6698  -16.1573
            4   O1c O    23.3974  -17.6090
            5   O1c O    23.3911  -14.7545
            6   C7a C    20.8968  -15.4565
            7   C1a C    19.7513  -16.1573
            8   O6a O    20.8968  -14.1245
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
///
ENTRY       C00229                      Compound
NAME        Acyl-carrier protein;
            ACP;
            [Acyl-carrier protein];
            Holo-[acyl-carrier protein]
FORMULA     HSR
REACTION    R01406 R01623 R01624 R01625 R01626 R01706 R02768 R02814
            R04014 R04355 R04473 R04550 R04567 R04726 R04864 R04952
            R04957 R04960 R04963 R04968 R05075 R05146 R07325 R07762
            R07766 R07769 R08157 R08158 R08159 R08162 R08163 R08905
            R08909 R08939 R08940
PATHWAY     ko00061  Fatty acid biosynthesis
            ko00071  Fatty acid metabolism
            ko00524  Butirosin and neomycin biosynthesis
            ko00540  Lipopolysaccharide biosynthesis
            ko00770  Pantothenate and CoA biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.3.1.38        2.3.1.39        2.3.1.40        2.3.1.41
            2.3.1.85        2.3.1.86        2.3.1.129       2.3.1.141
            2.3.1.179       2.3.1.180       2.3.1.181       2.3.1.184
            2.3.1.-         2.3.2.-         2.7.8.7         3.1.2.14
            3.1.2.21        3.1.2.-         3.1.4.14        6.2.1.20
            6.2.1.-
DBLINKS     PubChem: 3528
            ChEBI: 18359
ATOM        2
            1   S1a S     5.2697  -12.8182
            2   R   R     6.1022  -12.8148
BOND        1
            1     1   2 1
///
ENTRY       C00230                      Compound
NAME        3,4-Dihydroxybenzoate;
            3,4-Dihydroxybenzoic acid;
            Protocatechuate;
            Protocatechuic acid
FORMULA     C7H6O4
MASS        154.0266
REACTION    R00822 R01296 R01298 R01627 R01628 R01629 R01630 R01631
            R01632 R01633 R01634 R01635 R01636 R01637 R05274 R05280
            R07668
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko00623  2,4-Dichlorobenzoate degradation
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.3.-         1.3.1.53        1.13.11.3       1.13.11.8
            1.13.11.-       1.14.12.8       1.14.12.-       1.14.13.2
            1.14.13.23      1.14.13.33      1.14.13.64      1.14.13.82
            4.1.1.55        4.1.1.63        4.1.1.69        4.2.1.-
DBLINKS     CAS: 99-50-3
            PubChem: 3529
            ChEBI: 36062
            KNApSAcK: C00002668
            PDB-CCD: DHB
            3DMET: B00064
            NIKKAJI: J11.618A
ATOM        11
            1   C8y C    25.0487  -14.7888
            2   C8x C    26.2602  -15.4878
            3   C8x C    23.8313  -15.4878
            4   C6a C    25.0545  -13.3907
            5   C8y C    26.2602  -16.8915
            6   C8x C    23.8313  -16.8915
            7   O6a O    23.8429  -12.6917
            8   O6a O    26.2661  -12.6860
            9   C8y C    25.0487  -17.5905
            10  O1a O    27.4660  -17.5848
            11  O1a O    25.0545  -18.9885
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    9  11 1
            11    6   9 1
///
ENTRY       C00231                      Compound
NAME        D-Xylulose 5-phosphate
FORMULA     C5H11O8P
MASS        230.0192
REACTION    R01067 R01440 R01529 R01621 R01639 R01641 R01830 R05850
            R06861
PATHWAY     ko00030  Pentose phosphate pathway
            ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
            ko00680  Methane metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.2.1.1         2.2.1.3         2.7.1.17        4.1.2.9
            4.1.2.22        5.1.3.1         5.1.3.4
DBLINKS     PubChem: 3530
            ChEBI: 16332
            KNApSAcK: C00019693
            3DMET: B01195
            NIKKAJI: J652.282C
ATOM        14
            1   C1c C    20.7212  -15.8512
            2   C1c C    21.9315  -16.5531
            3   C5a C    19.5106  -16.5531
            4   O1a O    20.7212  -14.4539
            5   C1b C    23.1486  -15.8512
            6   O1a O    21.9315  -17.9502
            7   C1b C    18.2937  -15.8512
            8   O5a O    19.5106  -17.9502
            9   O2b O    24.3590  -16.5531
            10  O1a O    17.0832  -16.5531
            11  P1b P    25.7563  -16.5465
            12  O1c O    27.1599  -16.5465
            13  O1c O    25.7563  -15.0729
            14  O1c O    25.7563  -17.9438
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
///
ENTRY       C00232                      Compound
NAME        Succinate semialdehyde;
            Succinic semialdehyde;
            4-Oxobutanoate
FORMULA     C4H6O3
MASS        102.0317
REACTION    R00272 R00713 R00714 R01644 R01645 R01647 R01648 R01649
            R01650 R08461
PATHWAY     ko00250  Alanine, aspartate and glutamate metabolism
            ko00350  Tyrosine metabolism
            ko00650  Butanoate metabolism
            ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.61        1.2.1.16        1.2.1.24        2.6.1.19
            3.5.1.29        4.1.1.71        4.1.2.-
DBLINKS     CAS: 692-29-5
            PubChem: 3531
            ChEBI: 16265
            KNApSAcK: C00019682
            3DMET: B00065
            NIKKAJI: J61.361D
ATOM        7
            1   C1b C    24.5293  -23.5378
            2   C6a C    25.7433  -22.8314
            3   C1b C    23.3152  -22.8430
            4   O6a O    26.9633  -23.5378
            5   O6a O    25.7433  -21.4363
            6   C4a C    22.1069  -23.5435
            7   O4a O    22.1127  -24.9387
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 2
///
ENTRY       C00233                      Compound
NAME        4-Methyl-2-oxopentanoate;
            2-Oxoisocaproate
FORMULA     C6H10O3
MASS        130.063
REACTION    R01088 R01090 R01651 R01652 R01702 R07601 R08566
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko00290  Valine, leucine and isoleucine biosynthesis
            ko00966  Glucosinolate biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.25        1.2.4.4         1.2.7.7         1.4.1.9
            2.6.1.6         2.6.1.42        2.6.1.67
DBLINKS     CAS: 816-66-0
            PubChem: 3532
            ChEBI: 48430
            KNApSAcK: C00019677
            PDB-CCD: COI
            3DMET: B00066
            NIKKAJI: J39.557I
ATOM        9
            1   C5a C    22.7306  -15.8055
            2   C1b C    21.5143  -16.5070
            3   C6a C    23.9403  -16.5070
            4   O5a O    22.7306  -14.4727
            5   C1c C    20.3046  -15.8055
            6   O6a O    25.1501  -15.8055
            7   O6a O    23.9403  -18.1134
            8   C1a C    19.0947  -16.5070
            9   C1a C    20.3046  -14.4727
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 1
///
ENTRY       C00234                      Compound
NAME        10-Formyltetrahydrofolate;
            10-Formyl-THF
FORMULA     C20H23N7O7
MASS        473.1659
REACTION    R00941 R00943 R00944 R01654 R01655 R03940 R04325 R04560
            R07660
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
            ko00670  One carbon pool by folate
            ko00970  Aminoacyl-tRNA biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.5.1.6         2.1.2.2         2.1.2.3         2.1.2.9
            2.1.2.-         3.5.1.10        3.5.4.9         6.3.2.12
            6.3.2.17        6.3.4.3
DBLINKS     CAS: 2800-34-2
            PubChem: 3533
            ChEBI: 15637
            KNApSAcK: C00007251
            3DMET: B04652
            NIKKAJI: J356.348K
ATOM        34
            1   C8y C    10.3600  -21.7700
            2   N5x N    10.3600  -23.1700
            3   C8y C    11.5724  -23.8700
            4   C8y C    12.7849  -23.1700
            5   C8y C    12.7849  -21.7700
            6   N4x N    11.5724  -21.0700
            7   N1x N    13.9973  -23.8700
            8   C1y C    15.2097  -23.1700
            9   C1x C    15.2097  -21.7700
            10  N1x N    13.9973  -21.0700
            11  N1a N     9.1476  -21.0700
            12  O5x O    11.5724  -25.2698
            13  C1b C    16.4024  -23.8700
            14  N1c N    17.6149  -23.1700
            15  C8y C    18.8273  -23.8700
            16  C8x C    18.8273  -25.2700
            17  C8x C    20.0397  -25.9700
            18  C8y C    21.2522  -25.2700
            19  C8x C    21.2522  -23.8700
            20  C8x C    20.0397  -23.1700
            21  C4a C    17.6149  -21.7702
            22  O4a O    18.8461  -21.0592
            23  C5a C    22.4924  -25.9700
            24  N1b N    23.7049  -25.2700
            25  C1c C    24.9173  -25.9700
            26  C1b C    26.1297  -25.2700
            27  C1b C    27.3422  -25.9700
            28  C6a C    28.5546  -25.2700
            29  O5a O    22.4993  -27.3697
            30  C6a C    24.9173  -27.3700
            31  O6a O    26.1318  -28.0712
            32  O6a O    23.7069  -28.0688
            33  O6a O    29.7711  -25.9723
            34  O6a O    28.5546  -23.8700
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13    3  12 2
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   14  21 1
            24   21  22 2
            25   18  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   23  29 2
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 2
            35   28  33 1
            36   28  34 2
///
ENTRY       C00235                      Compound
NAME        Dimethylallyl diphosphate;
            2-Isopentenyl diphosphate;
            delta2-Isopentenyl diphosphate;
            Dimethylallyl pyrophosphate;
            DMAPP;
            Monoprenyl diphosphate;
            Prenyl diphosphate
FORMULA     C5H12O7P2
MASS        246.0058
REMARK
REACTION    R01122 R01123 R01657 R01658 R01659 R02943 R03799 R04038
            R06757 R07219 R07271 R07272 R08003 R08051 R08052 R08199
            R08210 R08948 R08950 R08951 R08952
PATHWAY     ko00900  Terpenoid backbone biosynthesis
            ko00908  Zeatin biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.17.1.2        2.5.1.1         2.5.1.27        2.5.1.28
            2.5.1.34        2.5.1.35        2.5.1.36        2.5.1.67
            2.5.1.69        2.5.1.70        2.5.1.71        2.5.1.75
            2.5.1.-         4.2.3.27        5.3.3.2
DBLINKS     CAS: 358-72-5
            PubChem: 3534
            ChEBI: 16057
            LipidBank: IIP0002
            KNApSAcK: C00007294
            PDB-CCD: DMA
            3DMET: B01196
            NIKKAJI: J39.581A
ATOM        14
            1   P1b P    23.1908  -16.4845
            2   O2c O    24.5937  -16.4845
            3   O2b O    21.8007  -16.4974
            4   O1c O    23.1908  -14.9481
            5   O1c O    23.1908  -17.8876
            6   P1b P    25.9903  -16.4845
            7   C1b C    20.5908  -15.7960
            8   O1c O    27.3933  -16.4845
            9   O1c O    25.9903  -14.9481
            10  O1c O    25.9903  -17.8876
            11  C2b C    19.3745  -16.4974
            12  C2c C    18.1645  -15.7960
            13  C1a C    16.9482  -16.4974
            14  C1a C    18.1645  -14.3929
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11   11  12 2
            12   12  13 1
            13   12  14 1
///
ENTRY       C00236                      Compound
NAME        3-Phospho-D-glyceroyl phosphate;
            1,3-Bisphospho-D-glycerate;
            (R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric
            propanoic acid
FORMULA     C3H8O10P2
MASS        265.9593
REACTION    R01061 R01063 R01512 R01515 R01517 R01660 R01662 R02188
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00710  Carbon fixation in photosynthetic organisms
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.12        1.2.1.13        1.2.1.59        2.7.1.106
            2.7.2.3         2.7.2.10        2.7.4.17        3.6.1.7
            5.4.2.1         5.4.2.4
DBLINKS     CAS: 38168-82-0
            PubChem: 3535
            ChEBI: 16001
            KNApSAcK: C00019552
            3DMET: B01197
            NIKKAJI: J40.060B
ATOM        15
            1   P1b P    20.6023  -23.5084
            2   O7a O    22.0086  -23.5318
            3   O1c O    19.2252  -23.5084
            4   O1c O    20.5556  -22.1781
            5   O1c O    20.5906  -24.8271
            6   C7a C    23.2629  -22.8082
            7   C1c C    24.5175  -23.5318
            8   O6a O    23.2629  -21.3611
            9   C1b C    25.7603  -22.8082
            10  O1a O    24.5175  -24.9787
            11  O2b O    27.0206  -23.5318
            12  P1b P    28.4094  -23.5318
            13  O1c O    29.8274  -23.5550
            14  O1c O    28.4327  -22.1838
            15  O1c O    28.3977  -24.8621
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 1 #Up
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14   12  15 2
///
ENTRY       C00237                      Compound
NAME        CO;
            Carbon monoxide
FORMULA     CO
MASS        27.9949
REACTION    R00276 R00296 R00311 R02156 R03683 R03728 R04698 R04915
            R05155 R05719 R05720 R07157 R07363 R08433 R09096 R09142
PATHWAY     ko00680  Methane metabolism
ENZYME      1.2.2.4         1.2.7.4         1.2.99.2        1.13.11.24
            1.13.11.47      1.13.11.48      1.13.11.53      1.14.99.3
            2.3.1.169       4.1.99.5
DBLINKS     PubChem: 3536
            ChEBI: 17245
            PDB-CCD: CMO
            NIKKAJI: J369.708H
ATOM        2
            1   O0  O    22.5400  -12.3200 #+
            2   C3b C    21.1400  -12.3200 #-
BOND        1
            1     1   2 3
///
ENTRY       C00238                      Compound
NAME        Potassium;
            K+
FORMULA     K
MASS        38.9637
REMARK      Same as: D08403
PATHWAY     ko02020  Two-component system
            ko04260  Cardiac muscle contraction
            ko04270  Vascular smooth muscle contraction
            ko04742  Taste transduction
            ko04744  Phototransduction
            ko04930  Type II diabetes mellitus
            ko04960  Aldosterone-regulated sodium reabsorption
            ko04964  Proximal tubule bicarbonate reclamation
            ko04966  Collecting duct acid secretion
            ko04970  Salivary secretion
            ko04971  Gastric acid secretion
            ko04972  Pancreatic secretion
            ko05110  Vibrio cholerae infection
ENZYME      1.1.1.75 (C)    1.1.1.84 (C)    2.3.3.13 (C)    3.6.3.9 (C)
            3.6.3.10 (C)    4.1.99.1 (C)
DBLINKS     CAS: 7440-09-7
            PubChem: 3537
            ChEBI: 29103
            PDB-CCD: K
            NIKKAJI: J3.099F
ATOM        1
            1   Z   K    22.1200  -16.1700 #+
BOND        0
///
ENTRY       C00239                      Compound
NAME        dCMP;
            Deoxycytidylic acid;
            Deoxycytidine monophosphate;
            Deoxycytidylate;
            2'-Deoxycytidine 5'-monophosphate
FORMULA     C9H14N3O7P
MASS        307.0569
REMARK
REACTION    R01663 R01664 R01665 R01666 R01667 R01668 R01669 R01670
            R02321
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.54        2.1.2.8         2.7.1.74        2.7.4.14
            3.1.3.5         3.5.4.12        3.6.1.12
DBLINKS     CAS: 1032-65-1
            PubChem: 3538
            ChEBI: 15918
            PDB-CCD: DC DCM
            3DMET: B01198
            NIKKAJI: J14.407J
ATOM        20
            1   N4y N    26.8923  -22.6507
            2   C1y C    25.5502  -23.0883
            3   C8y C    27.9426  -23.5842
            4   C8x C    27.1841  -21.2795
            5   O2x O    24.4591  -22.2889
            6   C1x C    25.1419  -24.4596
            7   N5x N    29.2789  -23.1409
            8   O5x O    27.6625  -24.9496
            9   C8x C    28.5086  -20.8360
            10  C1y C    23.3213  -23.1233
            11  C1y C    23.7355  -24.4596
            12  C8y C    29.5647  -21.7696
            13  C1b C    21.9850  -22.6915
            14  O1a O    22.9071  -25.5798
            15  N1a N    30.8952  -21.3320
            16  O2b O    20.9523  -23.6309
            17  P1b P    19.5576  -23.6309
            18  O1c O    19.5519  -25.0256
            19  O1c O    18.1631  -23.6309
            20  O1c O    19.5519  -22.2364
BOND        21
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1 #Up
            13   11  14 1 #Down
            14   12  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20    9  12 1
            21   10  11 1
///
ENTRY       C00240                      Compound
NAME        rRNA;
            Ribosomal RNA
FORMULA     C15H25O16P2R3
REACTION    R01675 R07232 R07233 R07234
ENZYME      2.1.1.48        2.1.1.51        2.1.1.52        2.1.1.66
DBLINKS     PubChem: 3539
ATOM        36
            1   C1y C    11.2700  -12.8100
            2   C1y C    12.6700  -12.8100
            3   C1y C    13.0900  -11.4800
            4   O2x O    11.9700  -10.6400
            5   C1y C    10.8500  -11.4800
            6   R   R    14.4200  -11.0600
            7   C1b C     9.5200  -11.0600
            8   O1a O    13.7900  -13.2300
            9   O2b O    11.2700  -15.5400
            10  P1b P    12.6700  -15.5400
            11  O1c O    12.6700  -14.1400
            12  O1c O    12.6700  -16.9400
            13  O1a O     8.4700  -11.9700
            14  O2b O    14.0700  -15.5400
            15  C1y C    16.8700  -16.3800
            16  C1y C    18.2700  -16.3800
            17  C1y C    18.6900  -15.0500
            18  O2x O    17.5700  -14.2100
            19  C1y C    16.4500  -15.0500
            20  R   R    20.0200  -14.6300
            21  C1b C    15.1200  -14.6300
            22  O1a O    19.3900  -16.8000
            23  O2b O    16.8700  -18.6200
            24  P1b P    18.2700  -18.6200
            25  O2b O    19.6700  -18.6200
            26  O1c O    18.2700  -17.2200
            27  O1c O    18.2700  -20.0200
            28  C1b C    20.8600  -17.9200
            29  C1y C    22.6100  -19.9500
            30  C1y C    24.0100  -19.9500
            31  C1y C    24.4300  -18.6200
            32  O2x O    23.3100  -17.7800
            33  C1y C    22.1900  -18.6200
            34  R   R    25.7600  -18.2000
            35  O1a O    21.7824  -21.0792
            36  O1a O    24.8376  -21.0792
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     5   7 1 #Up
            8     2   8 1 #Down
            9     1   9 1 #Down
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13    7  13 1
            14   10  14 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   15  19 1
            20   17  20 1 #Up
            21   19  21 1 #Up
            22   16  22 1 #Down
            23   14  21 1
            24   15  23 1 #Down
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   24  27 1
            29   25  28 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   29  33 1
            35   31  34 1 #Up
            36   33  28 1 #Up
            37   29  35 1 #Down
            38   30  36 1 #Down
///
ENTRY       C00241                      Compound
NAME        Amide
FORMULA     CH2NOR
REACTION    R06134 R06138
PATHWAY     ko00910  Nitrogen metabolism
ENZYME      3.5.1.1         3.5.1.2         3.5.1.3         3.5.1.4
            3.5.1.5         3.5.1.6         3.5.1.12        3.5.1.19
            3.5.1.20        3.5.1.29        3.5.1.30        3.5.1.35
            3.5.1.38        3.5.1.42        3.5.1.43        3.5.1.44
            3.5.3.5         3.5.3.6         3.5.3.9         3.5.3.12
            3.5.3.13
DBLINKS     PubChem: 3540
            ChEBI: 32988
ATOM        4
            1   C5a C    22.4700  -16.1700
            2   N1a N    23.4526  -17.5217
            3   O5a O    23.1726  -14.9583
            4   R   R    21.0714  -16.1700
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 1
///
ENTRY       C00242                      Compound
NAME        Guanine;
            2-Amino-6-hydroxypurine
FORMULA     C5H5N5O
MASS        151.0494
REMARK
REACTION    R01229 R01676 R01677 R01969 R02147 R03789
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.2.1         2.4.2.4         2.4.2.7         2.4.2.8
            2.4.2.15        2.4.2.22        2.4.2.29        3.2.2.1
            3.2.2.8         3.5.4.3
DBLINKS     CAS: 73-40-5
            PubChem: 3541
            ChEBI: 16235
            KNApSAcK: C00001501
            PDB-CCD: GUN
            3DMET: B00067
            NIKKAJI: J9.344K
ATOM        11
            1   C8y C    23.1102  -18.3653
            2   C8y C    23.1044  -16.8570
            3   N5x N    24.3030  -19.0903
            4   N4x N    21.9059  -18.7805
            5   C8y C    24.2736  -16.1729
            6   N5x N    21.9117  -16.4303
            7   C8y C    25.5424  -18.3887
            8   C8x C    21.0699  -17.5703
            9   N4x N    25.5541  -16.9155
            10  O5x O    24.2736  -14.8399
            11  N1a N    26.7526  -19.0962
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    6   8 2
            12    7   9 1
///
ENTRY       C00243                      Compound
NAME        Lactose;
            1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose;
            Milk sugar;
            alpha-Lactose;
            Anhydrous lactose
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: D00046 G10504
REACTION    R00503 R01100 R01678 R01680 R04393
PATHWAY     ko00052  Galactose metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.1.99.13       2.4.1.22        2.7.1.69        3.2.1.23
            3.2.1.108
DBLINKS     CAS: 63-42-3
            PubChem: 3542
            ChEBI: 36219
            KNApSAcK: C00001136
            PDB-CCD: LBT
            3DMET: B01199
            NIKKAJI: J353.435I
ATOM        23
            1   C1y C    23.4323  -15.4818
            2   C1y C    23.4323  -14.0820
            3   O2a O    22.2192  -16.1758
            4   C1y C    24.6337  -16.1758
            5   O2x O    24.6337  -13.3762
            6   C1b C    22.2192  -13.3762
            7   C1y C    21.0002  -16.8817
            8   C1y C    25.8528  -15.4818
            9   O1a O    24.6337  -17.5757
            10  C1y C    25.8528  -14.0820
            11  O1a O    21.1517  -14.2862
            12  O2x O    19.7812  -16.1758
            13  C1y C    21.0002  -18.2814
            14  O1a O    27.0601  -16.1758
            15  O1a O    27.0601  -13.3762
            16  C1y C    18.5738  -16.8817
            17  C1y C    19.7812  -18.9813
            18  O1a O    22.2133  -18.9813
            19  C1y C    18.5738  -18.2814
            20  C1b C    17.3664  -16.1758
            21  O1a O    19.7869  -20.3811
            22  O1a O    17.3664  -18.9813
            23  O1a O    16.2991  -17.0857
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       C00244                      Compound
NAME        Nitrate;
            Nitric acid
FORMULA     HNO3
MASS        62.9956
REMARK      Same as: D02313
REACTION    R00791 R00792 R00794 R00796 R00798 R00800 R01106 R02165
            R03071 R05724 R05725
PATHWAY     ko00910  Nitrogen metabolism
            ko02010  ABC transporters
            ko02020  Two-component system
ENZYME      1.7.1.1         1.7.1.2         1.7.1.3         1.7.7.2
            1.7.99.4        1.9.6.1         1.14.12.17
DBLINKS     CAS: 7697-37-2
            PubChem: 3543
            ChEBI: 48107
            3DMET: B00068
            NIKKAJI: J2.734K
ATOM        4
            1   N2b N    22.1026  -15.8491
            2   O1b O    22.1026  -17.3269
            3   O3a O    23.3700  -15.1250
            4   O3a O    20.7651  -15.1190
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 2
///
ENTRY       C00245                      Compound
NAME        Taurine;
            2-Aminoethanesulfonic acid;
            Aminoethylsulfonic acid
FORMULA     C2H7NO3S
MASS        125.0147
REMARK      Same as: D00047
REACTION    R01681 R01682 R01683 R01684 R01685 R01686 R01687 R02797
            R03720 R03977 R04487 R05320 R05652 R07167 R08745
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko00430  Taurine and hypotaurine metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      1.4.2.-         1.4.99.2        1.5.1.23        1.8.1.3
            1.14.11.17      2.1.4.1         2.3.1.65        2.3.2.2
            2.6.1.55        2.6.1.77        3.5.1.24        4.1.1.15
            4.1.1.29
DBLINKS     CAS: 107-35-7
            PubChem: 3544
            ChEBI: 15891
            PDB-CCD: TAU
            3DMET: B00069
            NIKKAJI: J5.056C
ATOM        7
            1   C1b C    26.3067  -17.5328
            2   S4a S    27.5163  -16.8350
            3   C1b C    25.0914  -16.8350
            4   O1d O    28.7256  -17.5328
            5   N1a N    23.8820  -17.5328
            6   O1d O    28.6445  -15.9863
            7   O1d O    26.3056  -16.1360
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     2   6 2
            6     2   7 2
///
ENTRY       C00246                      Compound
NAME        Butanoic acid;
            Butanoate;
            Butyrate;
            Butyric acid
FORMULA     C4H8O2
MASS        88.0524
REMARK
REACTION    R01176 R01179 R01365 R01688 R01689 R01690 R03781 R04119
PATHWAY     ko00650  Butanoate metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.31        2.7.2.7         2.8.3.8         2.8.3.9
            3.1.1.51        3.6.1.20        3.7.1.7         6.2.1.2
DBLINKS     CAS: 107-92-6
            PubChem: 3545
            LIPIDMAPS: LMFA01010004
            LipidBank: DFA0004
            KNApSAcK: C00001180
            PDB-CCD: BUA
            3DMET: B00070
            NIKKAJI: J4.068A
ATOM        6
            1   C1b C    25.6079  -16.8921
            2   C6a C    24.4028  -16.1935
            3   C1b C    26.8246  -16.1935
            4   O6a O    23.1862  -16.8921
            5   O6a O    24.4028  -14.7905
            6   C1a C    28.0356  -16.8921
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       C00247                      Compound
NAME        L-Sorbose;
            L-xylo-Hexulose
FORMULA     C6H12O6
MASS        180.0634
REMARK
REACTION    R01694 R01695 R01696 R01697 R02925 R04076 R07145 R07346
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      1.1.1.14        1.1.1.123       1.1.1.289       1.1.3.11
            1.1.99.12       1.1.99.21       2.7.1.69
DBLINKS     CAS: 87-79-6
            PubChem: 3546
            ChEBI: 48649
            3DMET: B04653
            NIKKAJI: J4.280C
ATOM        12
            1   C1z C    26.2968  -14.4371
            2   C1y C    26.2968  -15.8376
            3   O2x O    25.0888  -13.7368
            4   C1b C    27.5108  -13.7368
            5   O1a O    27.2832  -15.4233
            6   C1y C    25.0888  -16.5379
            7   O1a O    27.5108  -16.5379
            8   C1x C    23.8692  -14.4371
            9   O1a O    28.5730  -14.6471
            10  C1y C    23.8692  -15.8376
            11  O1a O    25.0888  -17.9386
            12  O1a O    22.6612  -16.5379
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Down
            11   10  12 1 #Up
            12    8  10 1
///
ENTRY       C00248                      Compound
NAME        Lipoamide;
            Thioctic acid amide
FORMULA     C8H15NOS2
MASS        205.0595
REMARK      Same as: D00048
REACTION    R01698
ENZYME      1.8.1.4
DBLINKS     CAS: 940-69-2
            PubChem: 3547
            ChEBI: 17460
            NIKKAJI: J25.390A
ATOM        12
            1   S3x S    28.7000  -15.7500
            2   S3x S    27.3000  -15.7500
            3   C1x C    26.8800  -17.0800
            4   C1x C    28.0000  -17.9200
            5   C1y C    29.1200  -17.0800
            6   C1b C    30.3100  -17.7800
            7   C1b C    31.5700  -17.0800
            8   C1b C    32.7600  -17.7800
            9   C1b C    33.9500  -17.0800
            10  C5a C    35.2100  -17.7800
            11  N1a N    36.4000  -17.0800
            12  O5a O    35.2100  -19.1800
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
///
ENTRY       C00249                      Compound
NAME        Hexadecanoic acid;
            Hexadecanoate;
            Hexadecylic acid;
            Palmitic acid;
            Palmitate;
            Cetylic acid
FORMULA     C16H32O2
MASS        256.2402
REMARK      Same as: D05341
REACTION    R01274 R01280 R01703 R01704 R01705 R01706 R02368 R03049
            R08602
PATHWAY     ko00061  Fatty acid biosynthesis
            ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01040  Biosynthesis of unsaturated fatty acids
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
ENZYME      1.2.1.48        1.11.1.3        2.3.1.85        3.1.1.21
            3.1.1.63        3.1.1.64        3.1.2.2         3.1.2.14
            3.1.2.22        6.2.1.3
DBLINKS     CAS: 57-10-3
            PubChem: 3548
            ChEBI: 15756
            LIPIDMAPS: LMFA01010001
            LipidBank: DFA0016
            KNApSAcK: C00001233 C00030479
            PDB-CCD: PLM
            3DMET: B00071
            NIKKAJI: J1.378A
ATOM        18
            1   C1b C    29.6871  -18.2068
            2   C1b C    30.9032  -17.5051
            3   C1b C    28.4708  -17.5051
            4   C1b C    32.1078  -18.2068
            5   C1b C    27.2664  -18.2068
            6   C1b C    33.3240  -17.5051
            7   C1b C    26.0501  -17.5051
            8   C1b C    34.5286  -18.2068
            9   C1b C    24.8457  -18.2068
            10  C1b C    35.7447  -17.5051
            11  C6a C    23.6295  -17.5051
            12  C1b C    36.9608  -18.2068
            13  O6a O    22.4192  -18.2127
            14  O6a O    23.6353  -16.1077
            15  C1b C    38.1654  -17.5051
            16  C1b C    39.3815  -18.2068
            17  C1b C    40.5919  -17.5051
            18  C1a C    41.8023  -18.2068
BOND        17
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
///
ENTRY       C00250                      Compound
NAME        Pyridoxal
FORMULA     C8H9NO3
MASS        167.0582
REMARK
REACTION    R00173 R00174 R01707 R01708 R01709 R01710 R01711 R01712
            R01713 R05839
PATHWAY     ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.65        1.1.1.107       1.1.3.12        1.2.3.1
            1.2.3.8         1.4.3.5         2.6.1.30        2.6.1.31
            2.6.1.54        2.7.1.35        3.1.3.74
DBLINKS     CAS: 66-72-8
            PubChem: 3549
            ChEBI: 17310
            KNApSAcK: C00007509
            PDB-CCD: PXL
            3DMET: B00072
            NIKKAJI: J2.361B
ATOM        12
            1   C8y C    25.0720  -15.4534
            2   C8y C    26.2781  -16.1643
            3   C8y C    23.8542  -16.1643
            4   C4a C    25.0720  -14.0607
            5   C8x C    26.2781  -17.5741
            6   C1b C    27.4957  -15.4767
            7   C8y C    23.8542  -17.5741
            8   O1a O    22.6422  -15.4708
            9   O4a O    26.2838  -13.3675
            10  N5x N    25.0720  -18.2733
            11  O1a O    28.6960  -16.1757
            12  C1a C    22.6422  -18.2733
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  10 1
///
ENTRY       C00251                      Compound
NAME        Chorismate;
            Chorismic acid
FORMULA     C10H10O6
MASS        226.0477
REACTION    R00985 R00986 R01302 R01714 R01715 R01716 R01717 R05552
            R06603 R08586 R08956
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko00790  Folate biosynthesis
            ko01053  Biosynthesis of siderophore group nonribosomal peptides
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.6.1.85        2.6.1.86        4.1.3.27        4.1.3.40
            4.1.99.-        4.2.3.5         5.4.4.2         5.4.99.5
DBLINKS     CAS: 617-12-9
            PubChem: 3550
            ChEBI: 17333
            KNApSAcK: C00000733
            3DMET: B01200
            NIKKAJI: J7.035A
ATOM        16
            1   C1y C    26.3567  -19.6043
            2   C2x C    26.3567  -18.1918
            3   C1y C    25.1248  -20.3267
            4   O2a O    27.6397  -20.3779
            5   C2y C    25.1248  -17.4888
            6   C2x C    23.9057  -19.6043
            7   O1a O    25.1184  -21.7265
            8   C2c C    28.8524  -19.6747
            9   C2x C    23.9057  -18.1918
            10  C6a C    25.1184  -16.0826
            11  C6a C    30.0714  -20.3714
            12  C2a C    28.8524  -18.3392
            13  O6a O    26.3374  -15.3860
            14  O6a O    23.8994  -15.3925
            15  O6a O    30.0714  -21.7774
            16  O6a O    31.1432  -19.7323
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   10  14 2
            14   11  15 2
            15   11  16 1
            16    6   9 2
///
ENTRY       C00252                      Compound
NAME        Isomaltose;
            Brachiose
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: G01318
REACTION    R01718
PATHWAY     ko00500  Starch and sucrose metabolism
ENZYME      3.2.1.10
DBLINKS     CAS: 499-40-1
            PubChem: 3551
            ChEBI: 28189
            KNApSAcK: C00018660
            3DMET: B04654
            NIKKAJI: J150.529G
ATOM        23
            1   C1y C    24.4410  -14.9156
            2   O2x O    23.2155  -14.2153
            3   O2a O    25.6490  -14.2096
            4   C1y C    24.4410  -16.3163
            5   C1y C    22.0133  -14.9214
            6   C1b C    26.7171  -13.2991
            7   C1y C    23.2155  -17.0166
            8   O1a O    25.6433  -17.0866
            9   C1y C    22.0133  -16.3163
            10  C1b C    20.7995  -14.2153
            11  C1y C    27.9309  -13.9994
            12  O1a O    23.2155  -18.4172
            13  O1a O    20.7995  -17.0166
            14  O1a O    19.7316  -15.1257
            15  C1y C    27.9309  -15.4000
            16  O2x O    29.1330  -13.2991
            17  C1y C    29.1330  -16.1003
            18  O1a O    26.7171  -16.1003
            19  C1y C    30.3527  -13.9994
            20  C1y C    30.3527  -15.4000
            21  O1a O    29.1330  -17.5009
            22  O1a O    31.5607  -13.2991
            23  O1a O    31.5607  -16.1003
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   19  22 1 #Either
            22   20  23 1 #Down
            23    7   9 1
            24   19  20 1
///
ENTRY       C00253                      Compound
NAME        Nicotinate;
            Nicotinic acid;
            Niacin;
            3-Pyridinecarboxylic acid
FORMULA     C6H5NO2
MASS        123.032
REMARK      Same as: D00049
REACTION    R01268 R01720 R01721 R01722 R01723 R01724 R01725 R02295
            R02861 R04148 R05128 R06779 R08426
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.17.1.5        2.1.1.7         2.4.1.196       2.4.2.1
            2.4.2.11        2.4.2.21        3.5.1.19
DBLINKS     CAS: 59-67-6
            PubChem: 3552
            ChEBI: 15940
            KNApSAcK: C00000208
            PDB-CCD: NIO
            3DMET: B00073
            NIKKAJI: J2.809F
ATOM        9
            1   C8y C    25.1352  -16.9986
            2   C8x C    23.9013  -16.3004
            3   C8x C    25.1469  -18.3372
            4   C6a C    26.3341  -16.2944
            5   C8x C    22.6849  -17.0102
            6   N5x N    23.9013  -19.1114
            7   O6a O    27.5389  -16.9812
            8   O6a O    26.3108  -14.9035
            9   C8x C    22.6908  -18.4130
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 2
///
ENTRY       C00254                      Compound
NAME        Prephenate;
            Prephenic acid
FORMULA     C10H10O6
MASS        226.0477
REACTION    R01373 R01715 R01728 R01730 R01731 R07276
PATHWAY     ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko00401  Novobiocin biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.12        1.3.1.13        2.6.1.57        2.6.1.78
            2.6.1.79        4.2.1.51        4.2.1.91        5.4.99.5
DBLINKS     CAS: 126-49-8
            PubChem: 3553
            ChEBI: 16666
            KNApSAcK: C00019632
            PDB-CCD: PRE
            3DMET: B00074
            NIKKAJI: J38.009A
ATOM        16
            1   C1z C    26.1055  -17.5787
            2   C1b C    27.2899  -16.8782
            3   C2x C    24.9082  -18.2665
            4   C2x C    27.3220  -18.2665
            5   C6a C    24.8954  -16.8845
            6   C5a C    28.5001  -17.5595
            7   C2x C    24.9082  -19.6676
            8   C2x C    27.3220  -19.6676
            9   O6a O    24.8954  -15.4961
            10  O6a O    23.6980  -17.5787
            11  C6a C    29.6910  -16.8527
            12  O5a O    28.5128  -19.0111
            13  C1y C    26.1055  -20.3746
            14  O6a O    30.8948  -17.5340
            15  O6a O    29.6720  -15.5336
            16  O1a O    26.1007  -21.7700
BOND        16
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   11  15 2
            15    8  13 1
            16   13  16 1 #Down
///
ENTRY       C00255                      Compound
NAME        Riboflavin;
            Lactoflavin;
            7,8-Dimethyl-10-ribitylisoalloxazine;
            Vitamin B2
FORMULA     C17H20N4O6
MASS        376.1383
REMARK      Same as: D00050
REACTION    R00066 R00548 R00549 R00550 R01732 R01734 R05707 R08574
PATHWAY     ko00740  Riboflavin metabolism
            ko01100  Metabolic pathways
ENZYME      1.5.1.30        2.5.1.9         2.5.1.9 (C)     2.7.1.26
            2.7.1.42        2.7.1.161       3.1.3.2         3.5.99.1
DBLINKS     CAS: 83-88-5
            PubChem: 3554
            ChEBI: 17015
            KNApSAcK: C00001552
            PDB-CCD: RBF
            3DMET: B01201
            NIKKAJI: J3.876H
ATOM        27
            1   C8y C    27.5143  -25.3444
            2   C8y C    27.5143  -23.9439
            3   C8x C    26.3239  -23.2436
            4   C8y C    25.0634  -23.9439
            5   C8y C    25.0634  -25.3444
            6   C8x C    26.3239  -26.0447
            7   N5x N    28.7272  -26.0447
            8   C8y C    29.9402  -25.3444
            9   C8y C    29.9402  -23.9439
            10  N4y N    28.7272  -23.2436
            11  C8y C    31.1531  -26.0447
            12  N4x N    32.3659  -25.3444
            13  C8y C    32.3659  -23.9439
            14  N5x N    31.1531  -23.2436
            15  C1b C    28.7272  -21.8433
            16  C1c C    27.4975  -21.1331
            17  C1c C    27.4977  -19.7423
            18  O1a O    26.2930  -21.8285
            19  O1a O    28.7232  -19.0350
            20  C1c C    26.2974  -19.0490
            21  O1a O    25.1074  -19.7359
            22  C1b C    26.2975  -17.6416
            23  O1a O    25.1044  -16.9527
            24  C1a C    23.8563  -23.2336
            25  C1a C    23.8563  -26.0547
            26  O5x O    31.1531  -27.4453
            27  O5x O    33.5640  -23.2521
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 1 #Down
            21   17  19 1 #Up
            22   17  20 1
            23   20  21 1 #Down
            24   20  22 1
            25   22  23 1
            26    4  24 1
            27    5  25 1
            28   11  26 2
            29   13  27 2
///
ENTRY       C00256                      Compound
NAME        (R)-Lactate;
            D-Lactate;
            D-Lactic acid;
            D-2-Hydroxypropanoic acid;
            D-2-Hydroxypropionic acid
FORMULA     C3H6O3
MASS        90.0317
REACTION    R00197 R00198 R00297 R00704 R01448 R01450 R01735 R01736
            R08555
PATHWAY     ko00620  Pyruvate metabolism
ENZYME      1.1.1.28        1.1.2.4         1.1.2.5         1.1.99.6
            1.2.1.23        3.1.2.6         3.1.6.17        4.2.-.-
            5.1.2.1
DBLINKS     CAS: 10326-41-7
            PubChem: 3555
            ChEBI: 42111
            KNApSAcK: C00019549
            PDB-CCD: LAC
            3DMET: B00075
            NIKKAJI: J9.141C
ATOM        6
            1   C1c C    25.1059  -23.5137
            2   C6a C    23.8941  -22.8204
            3   C1a C    25.1059  -24.9180
            4   O1a O    26.3179  -22.8204
            5   O6a O    23.8941  -21.4163
            6   O6a O    22.6821  -23.5196
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2
            5     2   6 1
///
ENTRY       C00257                      Compound
NAME        D-Gluconic acid;
            D-Gluconate;
            D-gluco-Hexonic acid
FORMULA     C6H12O7
MASS        196.0583
REMARK
REACTION    R01519 R01538 R01737 R01738 R01739 R01740 R01741 R01742
PATHWAY     ko00030  Pentose phosphate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.69        1.1.1.215       1.1.99.3        2.7.1.12
            3.1.1.17        4.2.1.39
DBLINKS     CAS: 526-95-4
            PubChem: 3556
            ChEBI: 33198
            KNApSAcK: C00007303
            3DMET: B04655
            NIKKAJI: J3.286G
ATOM        13
            1   C1c C    25.6430  -15.0957
            2   C1c C    25.6372  -16.4934
            3   C1c C    25.6489  -13.6920
            4   O1a O    24.2453  -15.0957
            5   C1c C    25.6313  -17.8913
            6   O1a O    27.0349  -16.4934
            7   C6a C    25.6430  -12.2943
            8   O1a O    27.0526  -13.7037
            9   C1b C    25.6255  -19.2890
            10  O1a O    27.0291  -17.8970
            11  O6a O    24.4266  -11.5925
            12  O6a O    26.8536  -11.5866
            13  O1a O    24.4089  -19.9850
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
///
ENTRY       C00258                      Compound
NAME        D-Glycerate;
            Glycerate;
            (R)-Glycerate;
            Glyceric acid
FORMULA     C3H6O4
MASS        106.0266
REACTION    R01388 R01392 R01511 R01514 R01745 R01747 R01748 R01749
            R01750 R01751 R01752 R08571 R08572
PATHWAY     ko00030  Pentose phosphate pathway
            ko00260  Glycine, serine and threonine metabolism
            ko00561  Glycerolipid metabolism
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.26        1.1.1.29        1.1.1.60        1.1.1.79
            1.1.1.81        1.1.1.92        1.2.1.3         1.2.7.5
            2.7.1.31        2.7.1.-         3.1.3.20        3.1.3.38
            4.1.1.73
DBLINKS     CAS: 473-81-4
            PubChem: 3557
            ChEBI: 32398
            KNApSAcK: C00001185
            PDB-CCD: DGY
            3DMET: B00076
            NIKKAJI: J5.966H
ATOM        7
            1   C1c C    24.5354  -23.5384
            2   C6a C    23.3187  -22.8422
            3   C1b C    25.7463  -22.8422
            4   O1a O    24.5354  -24.9423
            5   O6a O    22.1078  -23.5384
            6   O6a O    23.3187  -21.4382
            7   O1a O    26.9572  -23.5384
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C00259                      Compound
NAME        L-Arabinose;
            L-Arabinopyranose
FORMULA     C5H10O5
MASS        150.0528
REMARK
REACTION    R01754 R01757 R01758 R01759 R01760 R01761 R01762 R04938
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
ENZYME      1.1.1.21        1.1.1.46        2.7.1.46        3.2.1.55
            3.2.1.88        3.2.1.-         5.3.1.4
DBLINKS     CAS: 147-81-9
            PubChem: 3558
            ChEBI: 17535
            3DMET: B04656
            NIKKAJI: J231.471A
ATOM        10
            1   C1y C    25.6547  -16.5159
            2   C1y C    26.8700  -15.8205
            3   C1y C    24.4393  -15.8205
            4   O1a O    25.6547  -17.9180
            5   C1y C    26.8700  -14.4242
            6   O1a O    28.0854  -16.5159
            7   C1x C    24.4393  -14.4242
            8   O1a O    23.2299  -16.5159
            9   O2x O    25.6547  -13.7230
            10  O1a O    28.0854  -13.7230
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Either
            10    7   9 1
///
ENTRY       C00261                      Compound
NAME        Benzaldehyde;
            Benzoic aldehyde
FORMULA     C7H6O
MASS        106.0419
REMARK      Same as: D02314
REACTION    R00027 R01419 R01420 R01763 R01764 R01766 R01767
PATHWAY     ko00622  Toluene and xylene degradation
ENZYME      1.1.1.90        1.2.1.7         1.2.1.28        4.1.1.7
            4.1.2.10        4.1.2.26        4.1.2.38
DBLINKS     CAS: 100-52-7
            PubChem: 3559
            ChEBI: 17169
            PDB-CCD: HBX
            3DMET: B00077
            NIKKAJI: J4.010J
ATOM        8
            1   C8y C    21.1965  -17.0263
            2   C8x C    19.9947  -17.7168
            3   C8x C    22.4178  -17.7168
            4   C4a C    21.1902  -15.6324
            5   C8x C    19.9947  -19.1233
            6   C8x C    22.4178  -19.1233
            7   O4a O    22.3922  -14.9356
            8   C8x C    21.1965  -19.8393
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     6   8 1
///
ENTRY       C00262                      Compound
NAME        Hypoxanthine;
            Purine-6-ol
FORMULA     C5H4N4O
MASS        136.0385
REMARK
REACTION    R01128 R01132 R01244 R01768 R01769 R01770 R01863 R02748
            R08587
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      1.17.1.4        1.17.3.2        2.4.2.1         2.4.2.4
            2.4.2.8         2.4.2.15        3.2.2.1         3.2.2.2
            3.2.2.8         3.2.2.12        3.2.2.26        3.5.4.2
DBLINKS     CAS: 68-94-0
            PubChem: 3560
            ChEBI: 17368
            KNApSAcK: C00001502
            PDB-CCD: HPA
            3DMET: B00078
            NIKKAJI: J1.934H
ATOM        10
            1   C8y C    23.9400  -16.9400
            2   C8y C    23.9400  -18.2700
            3   C8y C    25.0600  -16.3100
            4   N5x N    25.0600  -18.9700
            5   N4x N    26.1800  -16.9400
            6   O5x O    25.0600  -14.9800
            7   C8x C    26.1800  -18.2700
            8   N5x N    22.6751  -16.5290
            9   C8x C    21.8933  -17.6050
            10  N4x N    22.6751  -18.6810
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 2
            7     5   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
///
ENTRY       C00263                      Compound
NAME        L-Homoserine;
            2-Amino-4-hydroxybutyric acid
FORMULA     C4H9NO3
MASS        119.0582
REMARK
REACTION    R00175 R01771 R01773 R01775 R01776 R01777
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00270  Cysteine and methionine metabolism
            ko00300  Lysine biosynthesis
            ko00920  Sulfur metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.3         2.3.1.31        2.3.1.46        2.7.1.39
            3.3.1.2
DBLINKS     CAS: 672-15-1
            PubChem: 3561
            ChEBI: 15699
            KNApSAcK: C00001366
            PDB-CCD: HSE
            3DMET: B01202
            NIKKAJI: J9.199E
ATOM        8
            1   C1c C    25.0368  -16.1699
            2   C1b C    26.2496  -15.4701
            3   C6a C    23.8239  -15.4701
            4   N1a N    25.0368  -17.5693
            5   C1b C    27.4625  -16.1699
            6   O6a O    22.6111  -16.1699
            7   O6a O    23.8239  -14.0707
            8   O1a O    28.6753  -15.4701
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
///
ENTRY       C00264                      Compound
NAME        3-Oxoacyl-CoA
FORMULA     C24H37N7O18P3SR
REACTION    R00391 R01778 R01779 R01780
ENZYME      1.1.1.35        1.1.1.36        1.1.1.211       2.3.1.16
            2.8.3.5
DBLINKS     PubChem: 3562
            ChEBI: 15489
ATOM        54
            1   N4y N     0.7276    2.7517
            2   C1y C     0.4172    1.4483
            3   C8y C    -0.5828    2.7517
            4   C8x C     0.7310    3.5103
            5   O2x O    -0.2034    1.8966
            6   C1y C     0.1897    0.7448
            7   C8y C    -0.5828    3.5103
            8   N5x N    -1.2414    2.3690
            9   N5x N     0.0724    3.8931
            10  C1y C    -0.8138    1.4586
            11  C1y C    -0.5759    0.7448
            12  O1a O     0.6310    0.1379
            13  C8y C    -1.2414    3.8862
            14  C8x C    -1.8897    2.7517
            15  C1b C    -1.5138    1.6793
            16  O2b O    -0.9586    0.2069
            17  N5x N    -1.8897    3.5103
            18  N1a N    -1.2414    4.6345
            19  O2b O    -2.5414    1.1966
            20  P1b P    -1.7586    0.2103
            21  P1b P    -3.7379    1.1828
            22  O1c O    -1.7448    0.9241
            23  O1c O    -2.4897    0.1931
            24  O1c O    -1.7621   -0.5414
            25  O2c O    -3.7379   -0.4069
            26  O1c O    -3.7310    1.9414
            27  O1c O    -4.4931    1.1931
            28  P1b P    -3.7345   -1.9345
            29  O2b O    -2.9517   -1.9207
            30  O1c O    -3.7483   -2.8207
            31  O1c O    -4.4862   -1.9207
            32  C1b C    -2.3069   -1.5448
            33  C1d C    -1.6552   -1.9207
            34  C1c C    -1.0069   -1.5448
            35  C1a C    -1.6655   -2.5862
            36  C1a C    -1.6552   -1.1414
            37  C5a C    -0.3586   -1.9207
            38  O1a O    -1.0069   -0.7966
            39  N1b N     0.2931   -1.5448
            40  O5a O    -0.3586   -2.6690
            41  C1b C     0.9414   -1.9207
            42  C1b C     1.5897   -1.5448
            43  C5a C     2.2414   -1.9207
            44  N1b N     2.8897   -1.5448
            45  O5a O     2.2414   -2.6690
            46  C1b C     3.5414   -1.9207
            47  C1b C     4.1897   -1.5448
            48  S2a S     4.8379   -1.9207
            49  C5a C     5.4897   -1.5448
            50  C1b C     6.1379   -1.9207
            51  O5a O     5.4897   -0.7931
            52  C5a C     6.7862   -1.5448
            53  O5a O     6.7862   -0.7931
            54  R   R     7.4379   -1.9207
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 2
            53   52  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C00265                      Compound
NAME        Dithiothreitol;
            1,4-Dithiothreitol;
            threo-1,4-Dimercapto-2,3-butanediol;
            DL-threo-1,4-Dimercapto-2,3-butanediol
FORMULA     C4H10O2S2
MASS        154.0122
COMMENT     including both D- and L- form (L-form is shown in the figure)
REACTION    R03511 R03512 R03645 R05830
ENZYME      1.1.4.1         1.1.4.2         2.3.1.96 (E)    3.4.13.18 (E)
            5.4.3.5 (C)
DBLINKS     CAS: 3483-12-3
            PubChem: 3563
            ChEBI: 18320
            PDB-CCD: DTT
            NIKKAJI: J388.818E J64.633D
ATOM        8
            1   C1c C    21.5147  -16.5177
            2   C1c C    22.7253  -15.8223
            3   C1b C    20.2974  -15.8223
            4   O1a O    21.5147  -17.9216
            5   C1b C    23.9426  -16.5177
            6   O1a O    22.7253  -14.4184
            7   S1a S    19.0869  -16.5177
            8   S1a S    25.1531  -15.8223
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
///
ENTRY       C00266                      Compound
NAME        Glycolaldehyde;
            Hydroxyacetaldehyde
FORMULA     C2H4O2
MASS        60.0211
REACTION    R01333 R01393 R01469 R01781 R01782 R01784 R01785 R03504
            R05840
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00750  Vitamin B6 metabolism
            ko00790  Folate biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.77        1.2.1.21        1.4.3.8         4.1.1.40
            4.1.2.18        4.1.2.19        4.1.2.25        4.1.2.28
DBLINKS     CAS: 141-46-8
            PubChem: 3564
            ChEBI: 17071
            KNApSAcK: C00007457
            3DMET: B00079
            NIKKAJI: J2.537B
ATOM        4
            1   C1b C    21.5150  -15.8224
            2   C4a C    22.7250  -16.5241
            3   O1a O    20.3047  -16.5241
            4   O4a O    23.9353  -15.8159
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 2
///
ENTRY       C00267                      Compound
NAME        alpha-D-Glucose
FORMULA     C6H12O6
MASS        180.0634
REACTION    R00028 R00802 R00878 R00947 R00960 R01602 R01678 R01718
            R01786 R01787 R01788 R01790 R01791 R02109 R02189 R03115
            R03527 R06078 R06080 R06084 R06088 R06098 R06158 R06199
            R07265 R09085
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00051  Fructose and mannose metabolism
            ko00052  Galactose metabolism
            ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04964  Proximal tubule bicarbonate reclamation
ENZYME      1.1.1.21        2.4.1.231       2.7.1.1         2.7.1.2
            2.7.1.41        2.7.1.63        2.7.1.147       3.1.3.9
            3.1.3.10        3.1.6.3         3.2.1.3         3.2.1.10
            3.2.1.20        3.2.1.21        3.2.1.23        3.2.1.26
            3.2.1.33        3.2.1.48        3.2.1.58        3.2.1.108
            5.1.3.3         5.3.1.5
DBLINKS     CAS: 492-62-6
            PubChem: 3565
            ChEBI: 17925
            KNApSAcK: C00001122
            PDB-CCD: GLC
            3DMET: B01203
            NIKKAJI: J44.217H
ATOM        12
            1   C1y C    27.5681  -13.5972
            2   C1y C    27.5681  -14.9977
            3   O2x O    28.7760  -12.8970
            4   C1b C    26.3543  -12.8970
            5   C1y C    28.7760  -15.6979
            6   O1a O    26.3543  -15.6979
            7   C1y C    29.9955  -13.5972
            8   O1a O    25.2923  -13.8074
            9   C1y C    29.9955  -14.9977
            10  O1a O    28.7760  -17.0983
            11  O1a O    31.2034  -12.8970
            12  O1a O    31.2034  -15.6979
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C00268                      Compound
NAME        Dihydrobiopterin;
            6,7-Dihydrobiopterin;
            Quinoid-dihydrobiopterin;
            (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin
FORMULA     C9H13N5O3
MASS        239.1018
REACTION    R01793 R01794 R01795 R01814 R01815 R01816 R03794 R04044
            R04734
PATHWAY     ko00790  Folate biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.5.1.34        1.14.16.1       1.14.16.2       1.14.16.3
            1.14.16.4       1.14.16.5       1.14.16.6       4.2.1.96
DBLINKS     PubChem: 3566
            PDB-CCD: H2B
            3DMET: B04657
            NIKKAJI: J959.455H
ATOM        17
            1   C2y C    25.7429  -24.6148
            2   C2y C    25.7437  -23.1969
            3   N1x N    24.5171  -25.3318
            4   N2x N    26.9678  -25.3157
            5   N2x N    24.5071  -22.4903
            6   C5x C    26.9695  -22.4859
            7   C1x C    23.2805  -24.6252
            8   C2y C    28.1702  -24.6164
            9   C1y C    23.3280  -23.2072
            10  N2x N    28.1710  -23.1984
            11  O5x O    26.9761  -21.0912
            12  N1a N    29.3834  -25.3172
            13  C1c C    22.0798  -22.5823
            14  C1c C    20.8891  -23.3050
            15  O1a O    22.0631  -21.1875
            16  C1a C    19.6642  -22.6216
            17  O1a O    20.8713  -24.6061
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1 #Down
            15   14  16 1
            16   14  17 1 #Up
            17    7   9 1
            18    8  10 2
///
ENTRY       C00269                      Compound
NAME        CDP-diacylglycerol;
            CDP-1,2-diacylglycerol;
            1,2-Diacyl-sn-glycero-3-cytidine-5'-diphosphate
FORMULA     C14H19N3O15P2R2
REMARK
REACTION    R01797 R01798 R01799 R01800 R01801 R01802 R02030 R05794
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
ENZYME      2.7.7.41        2.7.8.5         2.7.8.8         2.7.8.11
            2.7.8.24        2.7.8.-         3.6.1.26
DBLINKS     PubChem: 3567
            ChEBI: 17962
            LIPIDMAPS: LMGP13010000
ATOM        36
            1   C1y C    34.5043  -23.3345
            2   N4y N    35.3743  -21.0515
            3   O2x O    33.3775  -22.5229
            4   C1y C    34.0956  -24.6249
            5   C8y C    34.1774  -20.3568
            6   C8x C    36.5713  -20.3801
            7   C1y C    32.2681  -23.3171
            8   C1y C    32.7059  -24.6249
            9   O1a O    34.9014  -25.7226
            10  N5x N    34.1831  -18.9905
            11  O5x O    32.9921  -21.0341
            12  C8x C    36.5653  -18.9905
            13  C1b C    30.9719  -22.9200
            14  O1a O    31.9237  -25.7343
            15  C8y C    35.3801  -18.2957
            16  O2b O    29.6056  -22.9200
            17  N1a N    35.3801  -16.9352
            18  P1b P    28.2393  -22.9200
            19  O2c O    26.8730  -22.9200
            20  O1c O    28.2393  -24.2803
            21  O1c O    28.2393  -21.5537
            22  P1b P    25.5010  -22.9200
            23  O2b O    24.1347  -22.9200
            24  O1c O    25.4951  -24.2803
            25  O1c O    25.5010  -21.5478
            26  C1b C    22.5874  -23.6965
            27  C1c C    21.4430  -23.1594
            28  C1b C    21.4430  -21.7872
            29  O7a O    20.2227  -23.5682
            30  O7a O    20.3979  -21.0224
            31  C7a C    19.0667  -22.8441
            32  C7a C    20.3979  -19.6620
            33  O6a O    18.9966  -21.5070
            34  R   R    17.8638  -23.4864
            35  O6a O    19.2534  -18.9146
            36  R   R    21.6240  -19.0489
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1 #Down
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 2
            33   31  34 1
            34   32  35 2
            35   32  36 1
            36    7   8 1
            37   12  15 1
///
ENTRY       C00270                      Compound
NAME        N-Acetylneuraminate;
            N-Acetylneuraminic acid;
            5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid;
            Neu5Ac
FORMULA     C11H19NO9
MASS        309.106
REMARK
REACTION    R01117 R01803 R01804 R01805 R01806 R01807 R01808 R01810
            R01811 R03491 R04018 R04634 R04650 R05115 R05117 R05996
            R05998 R05999 R06012 R06147 R06253 R08600 R08601
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.18.2       2.3.1.44        2.3.1.45        2.5.1.56
            2.7.7.43        3.1.1.53        3.1.3.29        3.2.1.18
            4.1.3.3
DBLINKS     CAS: 131-48-6
            PubChem: 3568
            ChEBI: 17012
            KNApSAcK: C00019584
            3DMET: B04658
            NIKKAJI: J10.009I
ATOM        21
            1   C1y C    24.4948  -15.8378
            2   C1y C    24.4948  -17.2419
            3   O2x O    25.7124  -15.1446
            4   C1c C    23.2771  -15.1446
            5   C1y C    25.7124  -17.9468
            6   N1b N    23.2771  -17.9468
            7   C1z C    26.9183  -15.8378
            8   C1c C    23.2829  -13.7404
            9   O1a O    22.0652  -15.8378
            10  C1x C    26.9183  -17.2419
            11  O1a O    25.7124  -19.3450
            12  C5a C    23.2829  -19.3391
            13  C6a C    27.9087  -14.8417
            14  O1a O    28.2640  -16.1990
            15  C1b C    22.0652  -13.0356
            16  O1a O    24.4948  -13.0356
            17  C1a C    22.0769  -20.0382
            18  O5a O    24.4888  -20.0325
            19  O6a O    29.2661  -15.1970
            20  O6a O    27.5299  -13.4901
            21  O1a O    22.0652  -11.6373
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Either
            13    7  14 1
            14    8  15 1
            15    8  16 1 #Up
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 2
            20   15  21 1
            21    7  10 1
///
ENTRY       C00271                      Compound
NAME        Single-stranded DNA
FORMULA     C10H19O14P3R2(C5H8O5PR)n
ENZYME      3.1.22.5 (I)
DBLINKS     PubChem: 3569
            ChEBI: 9160
ATOM        41
            1   P1b P    -0.0069   -1.8448
            2   O2b O    -0.0069   -1.1310
            3   O2b O     1.4103   -1.8552
            4   O1c O    -0.0069   -2.5586
            5   O1c O    -0.7207   -1.8448
            6   C1y C     0.4966   -0.2069
            7   C1b C     2.2103   -1.8552
            8   C1y C     0.2759    0.4724
            9   C1x C     1.2241   -0.2069
            10  C1y C     2.7000   -2.5655
            11  C1b C    -0.0690    1.1931
            12  O2x O     0.8448    0.8862
            13  C1y C     1.4310    0.4621
            14  C1y C     2.9172   -3.2414
            15  O2x O     3.2690   -2.1483
            16  O2b O    -0.7828    1.1931
            17  R   R     2.1103    0.6793
            18  O2b O     2.4345   -4.0103
            19  C1x C     3.6483   -3.2414
            20  C1y C     3.8517   -2.5724
            21  P1b P    -2.0138    1.1931
            22  P1b P     2.4345   -4.7241
            23  R   R     4.5379   -2.3621
            24  O2b O    -2.0138    1.9035
            25  O1c O    -2.0138    0.4793
            26  O1c O    -2.7241    1.1931
            27  O1c O     3.1448   -4.7241
            28  O1c O     2.4345   -5.4379
            29  O1c O     1.7172   -4.7241
            30  C1y C    -2.0138    2.6103
            31  C1y C    -2.2345    3.2897
            32  C1x C    -1.2862    2.6103
            33  C1b C    -2.5690    3.9828
            34  O2x O    -1.6621    3.7069
            35  C1y C    -1.0793    3.2828
            36  O2b O    -3.2828    3.9828
            37  R   R    -0.3966    3.4966
            38  P1b P    -3.9931    3.9828
            39  O1c O    -3.9931    4.6897
            40  O1c O    -3.9931    3.2724
            41  O1c O    -4.7034    3.9828
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9    10   7 1 #Up
            10    8  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1 #Up
            17   14  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 1
            28   22  29 2
            29   30  24 1 #Down
            30   30  31 1
            31   30  32 1
            32   31  33 1 #Up
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   35  37 1 #Up
            37   36  38 1
            38   38  39 1
            39   38  40 1
            40   38  41 2
            41   12  13 1
            42   19  20 1
            43   34  35 1
BRACKET     1    -1.4276    0.7897   -1.4276    1.6207
            1     0.6517   -1.4207    0.6517   -2.2517
            1  n
  ORIGINAL  1    1   2   4   5   6   8   9  11  12  13  16  17
  REPEAT    1
///
ENTRY       C00272                      Compound
NAME        Tetrahydrobiopterin;
            5,6,7,8-Tetrahydrobiopterin;
            2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)-
            pteridinone
FORMULA     C9H15N5O3
MASS        241.1175
REACTION    R01793 R01794 R01795 R01812 R01813 R01814 R01815 R01816
            R03794 R04044 R07211 R07212 R07213 R08208
PATHWAY     ko00790  Folate biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.153       1.5.1.33        1.5.1.34        1.14.13.12 (C)
            1.14.16.1       1.14.16.2       1.14.16.3       1.14.16.4
            1.14.16.5       1.14.16.6
DBLINKS     CAS: 17528-72-2
            PubChem: 3570
            ChEBI: 15372
            KNApSAcK: C00018229
            PDB-CCD: H4B
            3DMET: B04659
            NIKKAJI: J247.815C
ATOM        17
            1   C8y C    28.3754  -22.7870
            2   C8y C    28.3754  -21.3745
            3   N1x N    27.1547  -23.5022
            4   N5x N    29.5963  -23.4847
            5   N1x N    27.1430  -20.6711
            6   C8y C    29.5963  -20.6652
            7   C1x C    25.9223  -22.7987
            8   C8y C    30.7938  -22.7870
            9   C1y C    25.8990  -21.3861
            10  N4x N    30.7938  -21.3745
            11  O5x O    29.5963  -19.2759
            12  N1a N    32.0031  -23.4847
            13  C1c C    24.7247  -20.7640
            14  C1c C    23.5329  -21.4849
            15  O1a O    24.7073  -19.3747
            16  C1a C    22.3179  -20.8048
            17  O1a O    23.5621  -22.8744
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1 #Down
            15   14  16 1
            16   14  17 1 #Up
            17    7   9 1
            18    8  10 1
///
ENTRY       C00273                      Compound
NAME        5-Dehydro-D-fructose
FORMULA     C6H10O6
MASS        178.0477
REACTION    R00871 R00873 R01694 R01695 R01696 R08651
ENZYME      1.1.1.123       1.1.1.124       1.1.3.11        1.1.99.11
            1.1.99.12
DBLINKS     PubChem: 3571
            ChEBI: 17011
            NIKKAJI: J92.810K
ATOM        12
            1   C1c C    24.5179  -22.4995
            2   C1c C    24.5179  -23.9073
            3   C5a C    24.5179  -21.1049
            4   O1a O    23.1231  -22.4995
            5   C5a C    24.5179  -25.2948
            6   O1a O    25.9184  -23.9073
            7   C1b C    24.5179  -19.7042
            8   O5a O    25.9184  -21.1049
            9   C1b C    24.5179  -26.7026
            10  O5a O    25.9184  -25.2948
            11  O1a O    25.7350  -19.0098
            12  O1a O    25.7350  -27.4028
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    9  12 1
///
ENTRY       C00275                      Compound
NAME        D-Mannose 6-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R00772 R01326 R01327 R01330 R01817 R01818 R01819 R02630
            R08405
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02060  Phosphotransferase system (PTS)
            ko04142  Lysosome
ENZYME      1.1.1.224       2.7.1.1         2.7.1.7         2.7.1.61
            2.7.1.69        5.3.1.8         5.4.2.8
DBLINKS     PubChem: 3572
            ChEBI: 17369
            KNApSAcK: C00007307
            3DMET: B01204
            NIKKAJI: J817.412A
ATOM        16
            1   P1b P    24.2238  -20.4311
            2   O2b O    25.6227  -20.4374
            3   O1c O    22.8251  -20.4311
            4   O1c O    24.2238  -18.9689
            5   O1c O    24.2112  -21.8299
            6   C1b C    26.6941  -19.5392
            7   C1y C    27.8876  -20.2322
            8   C1y C    27.8876  -21.6246
            9   O2x O    29.1002  -19.5392
            10  C1y C    29.1002  -22.3304
            11  O1a O    26.6941  -22.3304
            12  C1y C    30.3193  -20.2322
            13  C1y C    30.3193  -21.6246
            14  O1a O    29.1002  -23.7227
            15  O1a O    31.5257  -19.5392
            16  O1a O    31.5257  -22.3304
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Either
            15   13  16 1 #Up
            16   12  13 1
///
ENTRY       C00279                      Compound
NAME        D-Erythrose 4-phosphate
FORMULA     C4H9O7P
MASS        200.0086
REACTION    R00761 R01067 R01825 R01826 R01827 R01829 R01830 R08575
            R09083
PATHWAY     ko00030  Pentose phosphate pathway
            ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko00710  Carbon fixation in photosynthetic organisms
            ko00750  Vitamin B6 metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.72        2.2.1.1         2.2.1.2         2.5.1.54
            4.1.2.13        4.1.2.22
DBLINKS     CAS: 585-18-2
            PubChem: 3574
            ChEBI: 48153
            KNApSAcK: C00007472
            3DMET: B04660
            NIKKAJI: J39.057G
ATOM        12
            1   P1b P    22.7178  -18.4698
            2   O2b O    21.3523  -18.4636
            3   O1c O    22.7430  -19.8101
            4   O1c O    22.6926  -17.1099
            5   O1c O    24.1399  -18.4636
            6   C1b C    20.1631  -17.7777
            7   C1c C    20.1631  -16.0221
            8   C1c C    20.1631  -14.6504
            9   O1a O    21.5348  -16.0221
            10  C4a C    20.1631  -13.2849
            11  O1a O    21.5348  -14.6504
            12  O4a O    21.3523  -12.5992
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 2
///
ENTRY       C00280                      Compound
NAME        Androstenedione;
            Androst-4-ene-3,17-dione;
            4-Androstene-3,17-dione
FORMULA     C19H26O2
MASS        286.1933
REMARK      Same as: D00051
REACTION    R01833 R01834 R01835 R01836 R01837 R01838 R01840 R01841
            R01842 R02725 R08205 R08206 R08518
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
            ko05200  Pathways in cancer
            ko05215  Prostate cancer
ENZYME      1.1.1.51        1.1.1.63        1.1.1.64        1.1.1.145
            1.1.1.239       1.3.1.3         1.3.99.5        1.14.13.54
            1.14.14.1       1.14.15.4       1.14.99.9       1.14.99.12
            4.1.2.30        5.3.3.1
DBLINKS     CAS: 63-05-8
            PubChem: 3575
            ChEBI: 16422
            LipidBank: SST0028
            KNApSAcK: C00003644
            3DMET: B01205
            NIKKAJI: J38.388K
ATOM        21
            1   C1x C    19.6989  -15.2222
            2   C5x C    19.6989  -16.5853
            3   C2x C    20.8793  -17.2668
            4   C2y C    22.0598  -16.5853
            5   C1z C    22.0598  -15.2222
            6   C1x C    20.8793  -14.5407
            7   C1x C    23.2402  -17.2668
            8   C1x C    24.4206  -16.5853
            9   C1y C    24.4206  -15.2222
            10  C1y C    23.2402  -14.5407
            11  C1y C    25.6011  -14.5407
            12  C1z C    25.6011  -13.1776
            13  C1x C    24.4206  -12.4961
            14  C1x C    23.2402  -13.1776
            15  C1x C    27.9619  -14.5407
            16  C1x C    27.9619  -13.1776
            17  C5x C    26.7815  -12.4961
            18  O5x O    18.5185  -17.2668
            19  O5x O    26.7815  -11.1331
            20  C1a C    22.0598  -13.8592
            21  C1a C    25.6011  -11.8146
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   17  19 2
            23    5  20 1 #Up
            24   12  21 1 #Up
///
ENTRY       C00282                      Compound
NAME        Hydrogen;
            H2
FORMULA     H2
MASS        2.0157
REACTION    R00019 R00067 R00700 R02965 R03025 R04015 R04455 R05185
            R07181 R07182 R09095
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
            ko00680  Methane metabolism
ENZYME      1.12.1.2        1.12.2.1        1.12.5.1        1.12.7.2
            1.12.98.1       1.12.98.2       1.12.98.3       1.12.99.6
            1.18.6.1
DBLINKS     CAS: 1333-74-0
            PubChem: 3577
            ChEBI: 18276
            NIKKAJI: J44.429D
///
ENTRY       C00283                      Compound
NAME        Hydrogen sulfide;
            Hydrogen-sulfide;
            H2S;
            Sulfide
FORMULA     H2S
MASS        33.9877
COMMENT     Sulfide also means [CPD:C00297]
REACTION    R00782 R00858 R00859 R00861 R00891 R00897 R00901 R01283
            R01287 R01288 R01850 R01851 R01874 R01875 R02846 R03524
            R03533 R05072 R05486 R07274 R07365 R08577 R08633
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00920  Sulfur metabolism
            ko01100  Metabolic pathways
ENZYME      1.8.1.2         1.8.3.4         1.8.7.1         1.8.99.1
            1.13.11.55      1.97.1.3        2.3.1.10        2.5.1.47
            2.5.1.48        2.5.1.49        2.5.1.65        2.5.1.73
            2.5.1.-         2.8.1.3         2.8.1.5         4.2.1.22
            4.4.1.1         4.4.1.2         4.4.1.8         4.4.1.9
            4.4.1.10        4.4.1.15
DBLINKS     CAS: 7783-06-4
            PubChem: 3578
            ChEBI: 16136
            KNApSAcK: C00007266
            PDB-CCD: H2S
            3DMET: B01206
            NIKKAJI: J3.759A
ATOM        1
            1   S0  S    22.1200  -16.1700
BOND        0
///
ENTRY       C00284                      Compound
NAME        EDTA;
            Ethylenediaminetetraacetic acid;
            Metal chelating agent;
            Chelating agents;
            Edetic acid
FORMULA     C10H16N2O8
MASS        292.0907
REMARK      Same as: D00052
ENZYME      3.4.13.3 (I)    3.4.17.10 (I)   3.4.22.8 (I)    3.4.24.11 (I)
            3.4.24.13 (I)   3.4.24.55 (I)   3.4.24.56 (I)   4.1.99.5 (I)
DBLINKS     CAS: 60-00-4
            PubChem: 3579
            ChEBI: 42191
            PDB-CCD: EDT
            NIKKAJI: J4.406G
ATOM        20
            1   N1c N    20.2973  -16.5178
            2   C1b C    21.5147  -15.8222
            3   C1b C    19.0867  -15.8222
            4   C1b C    20.2973  -17.9217
            5   C1b C    22.7253  -16.5178
            6   C6a C    19.0867  -14.4183
            7   C6a C    19.0867  -18.6238
            8   N1c N    23.9427  -15.8222
            9   O6a O    17.8759  -13.7162
            10  O6a O    20.2973  -13.7162
            11  O6a O    19.0867  -20.0213
            12  O6a O    17.8759  -17.9217
            13  C1b C    25.1533  -16.5178
            14  C1b C    23.9427  -14.4183
            15  C6a C    25.1533  -17.9217
            16  C6a C    25.1533  -13.7162
            17  O6a O    26.3641  -18.6238
            18  O6a O    23.9427  -18.6238
            19  O6a O    26.3641  -14.4183
            20  O6a O    25.1533  -12.3887
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    8  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
///
ENTRY       C00286                      Compound
NAME        dGTP;
            2'-Deoxyguanosine 5'-triphosphate;
            Deoxyguanosine 5'-triphosphate;
            Deoxyguanosine triphosphate
FORMULA     C10H16N5O13P3
MASS        506.9957
REMARK
REACTION    R00376 R01855 R01856 R01857 R01858 R01880 R02020 R02091
            R07278
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      1.17.4.2        2.6.99.1        2.7.1.40        2.7.1.48
            2.7.4.6         2.7.7.7         3.1.5.1         3.6.1.19
DBLINKS     CAS: 2564-35-4
            PubChem: 3581
            ChEBI: 16497
            KNApSAcK: C00019346
            PDB-CCD: DGT
            3DMET: B01207
            NIKKAJI: J192.065K
ATOM        31
            1   C8y C    30.3772  -22.5748
            2   N4y N    29.3194  -21.8270
            3   C8y C    31.6101  -21.6575
            4   N5x N    30.5116  -23.9948
            5   C1y C    28.0282  -22.2535
            6   C8x C    29.7987  -20.4363
            7   N5x N    31.2419  -20.4420
            8   C8y C    32.8663  -22.2184
            9   C8y C    31.8379  -24.5731
            10  O2x O    26.8945  -21.3945
            11  C1x C    27.5957  -23.5039
            12  N4x N    33.0241  -23.7025
            13  O5x O    33.9766  -21.3886
            14  N1a N    31.9899  -25.9581
            15  C1y C    25.7843  -22.1950
            16  C1y C    26.2167  -23.5039
            17  C1b C    24.4637  -21.7568
            18  O1a O    25.7668  -24.8187
            19  O2b O    23.4178  -22.6917
            20  P1b P    22.0212  -22.6917
            21  O2c O    20.6247  -22.6917
            22  O1c O    22.0154  -24.0882
            23  O1c O    22.0154  -21.2952
            24  P1b P    19.2282  -22.6858
            25  O2c O    17.8258  -22.6858
            26  O1c O    19.2166  -24.0824
            27  O1c O    19.2166  -21.2835
            28  P1b P    16.4292  -22.6742
            29  O1c O    16.4234  -24.0765
            30  O1c O    15.0327  -22.6683
            31  O1c O    16.4234  -21.2776
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   15  17 1 #Up
            17   16  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    6   7 2
            32    9  12 1
            33   15  16 1
///
ENTRY       C00287                      Compound
NAME        Ester
FORMULA     CO2R2
DBLINKS     PubChem: 3582
            ChEBI: 35701
ATOM        5
            1   C7a C    25.2996  -23.5025
            2   O7a O    24.1903  -24.1447
            3   O6a O    26.4146  -24.1447
            4   R   R    25.2996  -22.2241
            5   R   R    22.6959  -23.2282
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
///
ENTRY       C00288                      Compound
NAME        HCO3-;
            Bicarbonate;
            Hydrogencarbonate;
            Acid carbonate
FORMULA     HCO3
MASS        60.9926
REACTION    R00344 R00575 R00742 R00774 R01859 R03494 R03546 R04138
            R04385 R07404 R07641 R08201 R08924
PATHWAY     ko02010  ABC transporters
            ko04113  Meiosis - yeast
            ko04964  Proximal tubule bicarbonate reclamation
            ko04966  Collecting duct acid secretion
            ko04970  Salivary secretion
            ko04971  Gastric acid secretion
            ko04972  Pancreatic secretion
ENZYME      4.2.1.104       6.3.4.6         6.3.4.14        6.3.4.18
            6.3.5.5         6.4.1.1         6.4.1.2         6.4.1.3
            6.4.1.4         6.4.1.5         6.4.1.7
DBLINKS     PubChem: 3583
            ChEBI: 17544
            PDB-CCD: BCT
            3DMET: B00080
ATOM        4
            1   C6a C    22.4424  -16.1982
            2   O6a O    23.2199  -15.0545
            3   O7a O    23.2782  -17.4804 #-
            4   O6a O    21.0450  -16.1853
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       C00290                      Compound
NAME        Fibrin
FORMULA     C5H11N3O2
MASS        145.0851
PATHWAY     ko04610  Complement and coagulation cascades
ENZYME      3.4.21.68 (E)
DBLINKS     CAS: 9001-31-4
            PubChem: 3584
            3DMET: B00081
            NIKKAJI: J209.176C
ATOM        10
            1   C5a C    25.9073  -22.7488
            2   C1b C    24.7669  -23.4066
            3   N1b N    27.0418  -23.4066
            4   O5a O    25.9073  -21.5089
            5   N1b N    23.6325  -22.7488
            6   C1a C    28.8550  -22.4865
            7   C5a C    22.4920  -23.4066
            8   C1b C    21.3576  -22.7488
            9   O5a O    22.4920  -24.8549
            10  N1a N    20.2231  -23.4066
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
///
ENTRY       C00291                      Compound
NAME        Nickel;
            Ni2+
FORMULA     Ni
MASS        57.9353
REACTION    R03951
PATHWAY     ko02010  ABC transporters
            ko02020  Two-component system
ENZYME      1.2.99.2 (C)    1.12.1.2 (C)    1.12.2.1 (C)    1.12.7.2 (C)
            1.12.98.1 (C)   3.5.1.5 (C)
DBLINKS     CAS: 7440-02-0
            PubChem: 3585
            ChEBI: 28112
            PDB-CCD: 3NI NI
            NIKKAJI: J3.729J
ATOM        1
            1   Z   Ni   22.1200  -16.1700
BOND        0
///
ENTRY       C00292                      Compound
NAME        Aniline;
            Phenylamine;
            Benzenamine;
            Arylamine
FORMULA     C6H7N
MASS        93.0578
REACTION    R00990 R01860 R01861 R01862 R02387 R02388 R05711 R07700
PATHWAY     ko00626  Naphthalene and anthracene degradation
ENZYME      1.7.1.6         1.14.-.-        2.3.1.5         2.4.1.71
            2.8.2.3         3.5.1.13        4.1.1.24
DBLINKS     CAS: 62-53-3
            PubChem: 3586
            ChEBI: 17296
            PDB-CCD: ANL
            3DMET: B00082
            NIKKAJI: J2.349C
ATOM        7
            1   C8y C    22.1137  -15.4466
            2   C8x C    20.9122  -16.1433
            3   C8x C    23.3343  -16.1433
            4   N1a N    22.1137  -14.0598
            5   C8x C    20.9122  -17.5492
            6   C8x C    23.3343  -17.5492
            7   C8x C    22.1137  -18.2586
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1
///
ENTRY       C00293                      Compound
NAME        Glucose
REMARK
ENZYME      2.4.1.1 (I)     2.4.1.10
DBLINKS     PubChem: 3587
            ChEBI: 17234
///
ENTRY       C00294                      Compound
NAME        Inosine
FORMULA     C10H12N4O5
MASS        268.0808
REMARK      Same as: D00054
REACTION    R00055 R01126 R01131 R01560 R01770 R01863 R05821
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.3.28        2.4.2.1         2.4.2.15        2.7.1.73
            3.1.3.5         3.2.2.1         3.2.2.2         3.2.2.8
            3.5.4.4
DBLINKS     CAS: 58-63-9
            PubChem: 3588
            ChEBI: 17596
            KNApSAcK: C00019692
            PDB-CCD: NOS
            3DMET: B01208
            NIKKAJI: J1.388I
ATOM        19
            1   N4y N    26.2067  -17.2376
            2   C8y C    27.4680  -16.8872
            3   C1y C    24.6651  -17.8682
            4   C8x C    25.3658  -16.1865
            5   C8y C    27.4680  -15.4858
            6   N5x N    28.7293  -17.5879
            7   O2x O    23.4739  -16.9573
            8   C1y C    24.1746  -19.1295
            9   N5x N    26.2067  -15.0654
            10  C8y C    28.7293  -14.7851
            11  C8x C    29.9205  -16.8872
            12  C1y C    22.3528  -17.8682
            13  C1y C    22.7732  -19.1295
            14  O1a O    25.0155  -20.2506
            15  N4x N    29.9205  -15.4858
            16  O5x O    28.7293  -13.4537
            17  C1b C    21.0915  -17.4478
            18  O1a O    22.0024  -20.2506
            19  O1a O    19.9704  -18.3587
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1
///
ENTRY       C00295                      Compound
NAME        Orotate;
            Orotic acid;
            Uracil-6-carboxylic acid
FORMULA     C5H4N2O4
MASS        156.0171
REMARK      Same as: D00055
REACTION    R01866 R01867 R01868 R01869 R01870
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.14        1.3.1.15        1.3.3.1         1.3.5.2
            2.4.2.10
DBLINKS     CAS: 65-86-1
            PubChem: 3589
            ChEBI: 16742
            KNApSAcK: C00019689
            PDB-CCD: ORO
            3DMET: B00083
            NIKKAJI: J2.359K
ATOM        11
            1   C8y C    25.0599  -16.6612
            2   C8x C    23.8491  -17.3596
            3   N4x N    26.2772  -17.3596
            4   C6a C    25.0536  -15.2710
            5   C8y C    23.8491  -18.7689
            6   C8y C    26.2772  -18.7689
            7   O6a O    26.2579  -14.5728
            8   O6a O    23.8426  -14.5791
            9   N4x N    25.0599  -19.4801
            10  O5x O    22.6382  -19.4607
            11  O5x O    27.4879  -19.4607
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6   9 1
///
ENTRY       C00296                      Compound
NAME        Quinate;
            Quinic acid;
            Kinic acid;
            Chinic acid;
            L-Quinic acid;
            L-Quinate;
            (-)-Quinic acid
FORMULA     C7H12O6
MASS        192.0634
REACTION    R01872 R01873 R01945 R02195 R02997 R02998 R06846 R07432
PATHWAY     ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
ENZYME      1.1.1.24        1.1.1.282       1.1.99.25       2.3.1.98
            2.3.1.99        2.3.1.133       3.1.1.42
DBLINKS     CAS: 77-95-2
            PubChem: 3590
            ChEBI: 17521 29751
            KNApSAcK: C00001201
            3DMET: B01209
            NIKKAJI: J9.262B
ATOM        13
            1   C1z C    22.1753  -15.3061
            2   C6a C    22.8646  -14.0951
            3   C1x C    23.3863  -16.0082
            4   C1x C    20.9646  -16.0082
            5   O1a O    21.2505  -14.1651
            6   O6a O    24.2623  -14.0951
            7   O6a O    22.1561  -12.8779
            8   C1y C    23.3863  -17.4057
            9   C1y C    20.9646  -17.4057
            10  C1y C    22.1753  -18.1079
            11  O1a O    24.6607  -18.1779
            12  O1a O    19.7471  -18.1015
            13  O1a O    22.1625  -19.5819
BOND        13
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1 #Down
            13    9  10 1
///
ENTRY       C00297                      Compound
NAME        Sulfide;
            Thioether
FORMULA     SR2
COMMENT     Sulfide also means hydrogen sulfide [CPD:C00283]
REACTION    R01235
ENZYME      2.1.1.9
DBLINKS     PubChem: 3591
            ChEBI: 16385
ATOM        3
            1   S2a S    24.4796  -23.1368
            2   R   R    23.0796  -23.1368
            3   R   R    25.8796  -23.1368
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C00298                      Compound
NAME        Trypsin;
            Trypsin crystallized
REMARK      Same as: D00056
DBLINKS     CAS: 9002-07-7
            PubChem: 3592
            NIKKAJI: J247.642H
///
ENTRY       C00299                      Compound
NAME        Uridine
FORMULA     C9H12N2O6
MASS        244.0695
REMARK
REACTION    R00963 R00964 R00967 R00968 R00970 R01080 R01549 R01876
            R01877 R01878 R01879 R01880 R02097 R02327 R02332
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.11.3       2.4.2.3         2.7.1.48        3.1.3.5
            3.1.3.6         3.2.2.3         3.5.4.5
DBLINKS     CAS: 58-96-8
            PubChem: 3593
            ChEBI: 16704
            KNApSAcK: C00019674
            PDB-CCD: URI
            3DMET: B01210
            NIKKAJI: J4.593D
ATOM        17
            1   C1y C    23.5730  -16.8351
            2   N4y N    25.1226  -16.3495
            3   O2x O    22.4835  -16.0311
            4   C1y C    23.1594  -18.2044
            5   C8y C    26.3387  -17.0494
            6   C8x C    25.1311  -14.9553
            7   C1y C    21.3414  -16.8643
            8   C1y C    21.7610  -18.2044
            9   O1a O    23.9809  -19.3289
            10  N4x N    27.5623  -16.3496
            11  O5x O    26.3486  -18.4457
            12  C8x C    26.3352  -14.2474
            13  C1b C    20.0130  -16.4331
            14  O1a O    20.9335  -19.3230
            15  C8y C    27.5570  -14.9464
            16  O1a O    18.8885  -17.2663
            17  O5x O    28.7761  -14.2533
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17    7   8 1
            18   12  15 1
///
ENTRY       C00300                      Compound
NAME        Creatine;
            alpha-Methylguanidino acetic acid;
            Methylglycocyamine
FORMULA     C4H9N3O2
MASS        131.0695
COMMENT     Source: Salmo salar [TAX:8030], Plexaura flexuosa [TAX:204330]
REACTION    R01566 R01881 R01882 R01883 R01884
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.2         2.7.3.2         3.5.2.10        3.5.3.3
            3.9.1.1
DBLINKS     CAS: 57-00-1
            PubChem: 3594
            ChEBI: 16919
            PDB-CCD: CRN
            3DMET: B00084
            NIKKAJI: J9.321A
ATOM        9
            1   N1c N    22.1200  -15.5017
            2   C1b C    20.9094  -16.2036
            3   C2c C    23.3306  -16.2036
            4   C1a C    22.1200  -14.0980
            5   C6a C    20.9094  -17.6010
            6   N1a N    23.3306  -17.6710
            7   N2a N    24.5476  -15.5017
            8   O6a O    19.6924  -18.2964
            9   O6a O    22.1200  -18.2964
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C00301                      Compound
NAME        ADP-ribose;
            ADP-D-ribose;
            Adenosine diphosphate ribose
FORMULA     C15H23N5O14P2
MASS        559.0717
REACTION    R00102 R01052 R01054 R01885 R01886 R03446 R07626
PATHWAY     ko00230  Purine metabolism
ENZYME      2.7.7.35        3.2.2.5         3.2.2.6         3.2.2.19
            3.2.2.24        3.6.1.13        3.6.1.21        3.6.1.-
DBLINKS     PubChem: 3595
            ChEBI: 16960
            PDB-CCD: APR
            3DMET: B01211
            NIKKAJI: J17.074G
ATOM        36
            1   N4y N    33.2505  -22.7909
            2   C8y C    32.0067  -22.4003
            3   C1y C    31.6209  -24.9096
            4   C8x C    34.0698  -21.7274
            5   C8y C    31.9947  -21.0966
            6   N5x N    30.8650  -23.0674
            7   O2x O    30.5395  -24.1286
            8   C1y C    31.2245  -26.1353
            9   N5x N    33.2325  -20.6880
            10  C8y C    30.8530  -20.4356
            11  C8x C    29.7175  -22.4305
            12  C1y C    29.4821  -24.8855
            13  C1y C    29.8966  -26.1353
            14  O1a O    31.9995  -27.1929
            15  N5x N    29.7815  -21.1026
            16  N1a N    30.8472  -19.1320
            17  C1b C    28.2503  -24.5012
            18  O1a O    29.1457  -27.1929
            19  O2b O    27.1987  -24.4531
            20  P1b P    25.7869  -24.4469
            21  O2c O    24.0204  -24.4531
            22  O1c O    25.7869  -25.9732
            23  O1c O    25.7869  -22.9870
            24  P1b P    22.3860  -24.4469
            25  O2b O    20.9800  -24.4589
            26  O1c O    22.3922  -25.9071
            27  O1c O    22.3860  -22.9809
            28  C1b C    19.6162  -24.4412
            29  C1y C    18.3966  -24.8676
            30  O2x O    17.3088  -24.1466
            31  C1y C    18.0539  -26.2014
            32  C1y C    16.2575  -24.9638
            33  C1y C    16.7022  -26.1616
            34  O1a O    18.8292  -27.2312
            35  O1a O    14.9658  -23.7019
            36  O1a O    15.9631  -27.3274
BOND        39
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   29  28 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1 #Up
            36    5   9 1
            37   11  15 1
            38   12  13 1
            39   32  33 1
///
ENTRY       C00302                      Compound
NAME        DL-Glutamate;
            DL-Glutaminic acid;
            2-Aminoglutaric acid;
            Glutamate;
            Glutamic acid
FORMULA     C5H9NO4
MASS        147.0532
REMARK      Same as: D04341
COMMENT     The name "glutamate" usually means L-glutamate (see [CPD:C00025])
REACTION    R00896 R01887
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      2.6.1.1         3.5.5.1
DBLINKS     CAS: 617-65-2
            PubChem: 3596
            ChEBI: 18237
            KNApSAcK: C00001358 C00019577
            3DMET: B00085
            NIKKAJI: J44.437E
ATOM        10
            1   C1c C    30.8157  -17.5674
            2   C1b C    32.0065  -16.8282
            3   C6a C    29.5778  -16.9044
            4   C1b C    33.2444  -17.4852
            5   O6a O    28.4162  -17.7023
            6   O6a O    29.5954  -15.5024
            7   C6a C    34.4353  -16.7461
            8   O6a O    35.6730  -17.4090
            9   O6a O    34.4585  -15.3439
            10  N1a N    30.7902  -18.9399
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     7   9 2
            9     1  10 1
///
ENTRY       C00303                      Compound
NAME        Glutamine;
            2-Aminoglutaramic acid
FORMULA     C5H10N2O3
MASS        146.0691
DBLINKS     CAS: 6899-04-3
            PubChem: 3597
            ChEBI: 28300
            KNApSAcK: C00001359
            3DMET: B00086
            NIKKAJI: J1.279C
ATOM        10
            1   C1c C    23.9227  -17.2458
            2   C1b C    25.1032  -16.5616
            3   C6a C    22.7423  -16.5616
            4   N1a N    23.9478  -18.9223
            5   C1b C    26.2898  -17.2458
            6   O6a O    22.7423  -15.1990
            7   O6a O    21.5618  -17.2522
            8   C5a C    27.4703  -16.5616
            9   N1a N    28.6505  -17.2522
            10  O5a O    27.4639  -15.1990
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C00304                      Compound
NAME        Kanamycin
FORMULA     C18H33N3O10(R1)(R2)
REMARK
COMMENT     Comprised of three components, Kanamycin A [CPD:C01822], the major
            component (usually designated as Kanamycin), Kanamycin B
            [CPD:C00825] and Kanamycin C [CPD:C01823].
            Source: Streptomyces kanamyceticus [TAX:1967]
DBLINKS     CAS: 8063-07-8
            PubChem: 3598
            ChEBI: 6104
ATOM        33
            1   O2a O    27.8437  -15.0357
            2   C1y C    29.0329  -14.3361
            3   O2x O    30.2921  -15.0357
            4   C1y C    31.4814  -14.3361
            5   C1y C    31.4814  -12.9370
            6   C1y C    30.2921  -12.2374
            7   C1y C    29.0329  -12.9370
            8   C1b C    32.7406  -15.0357
            9   Z   R#   32.7406  -16.4348
            10  Z   R#   27.8437  -12.2374
            11  C1y C    27.9136  -16.4348
            12  C1y C    29.1029  -17.1344
            13  C1x C    29.1029  -18.5335
            14  C1y C    27.9136  -19.2331
            15  C1y C    26.6544  -18.5335
            16  C1y C    26.6544  -17.1344
            17  N1a N    30.2921  -16.4348
            18  N1a N    27.9136  -20.6322
            19  O1a O    25.4652  -16.5048
            20  O2a O    25.5351  -19.3030
            21  C1y C    24.2759  -20.0026
            22  C1y C    24.2759  -21.4017
            23  C1y C    23.0866  -22.1013
            24  C1y C    21.8974  -21.4017
            25  C1y C    21.8974  -20.0026
            26  O2x O    23.0866  -19.3030
            27  O1a O    25.5351  -22.1013
            28  O1a O    20.6382  -22.1013
            29  C1b C    20.6382  -19.3030
            30  N1a N    23.0866  -23.5004
            31  O1a O    19.4489  -20.0026
            32  O1a O    30.2222  -10.8383
            33  O1a O    32.6707  -12.2374
BOND        35
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   23  30 1 #Up
            25   13  14 1
            26   29  31 1
            27   14  15 1
            28    6  32 1 #Up
            29   15  16 1
            30    5  33 1 #Down
            31   16  11 1
            32    2   1 1 #Down
            33   12  17 1 #Up
            34    4   8 1 #Up
            35   14  18 1 #Up
///
ENTRY       C00305                      Compound
NAME        Magnesium;
            Mg2+
FORMULA     Mg
MASS        23.985
REACTION    R03877 R04795 R08584 R09033
PATHWAY     ko02020  Two-component system
            ko04720  Long-term potentiation
            ko04744  Phototransduction
ENZYME      1.3.99.15 (C)   1.14.99.19 (C)  2.2.1.1 (C)     2.4.1.208 (C)
            3.1.1.31 (C)    3.1.3.67 (C)    3.1.21.4 (C)    3.6.3.9 (C)
            4.2.3.13 (C)    5.1.2.2 (C)     6.2.1.3 (C)     6.2.1.33 (C)
            6.3.1.8 (C)     6.6.1.1
DBLINKS     CAS: 7439-95-4
            PubChem: 3599
            ChEBI: 18420
            PDB-CCD: MG
            NIKKAJI: J3.728A
ATOM        1
            1   Z   Mg   25.6900  -19.0400 #2+
BOND        0
///
ENTRY       C00306            Peptide   Compound
NAME        Bradykinin
FORMULA     C50H73N15O11
MASS        1059.5614
SEQUENCE    Arg Pro Pro Gly Phe Ser Pro Phe Arg
  ORGANISM  Human [HSA:3827]
REMARK
COMMENT     peptide
            plasmakinin
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
            ko04610  Complement and coagulation cascades
            ko04810  Regulation of actin cytoskeleton
            ko05142  Chagas disease
DBLINKS     CAS: 58-82-2
            PubChem: 3600
            3DMET: B01212
            NIKKAJI: J10.684D
ATOM        76
            1   N1a N    16.3874  -25.1016
            2   C1c C    17.5802  -24.4000
            3   C5a C    18.8431  -25.1016
            4   N1y N    20.0359  -24.4000
            5   C1b C    17.5629  -22.9968
            6   C1b C    18.7822  -22.2726
            7   C1b C    18.7649  -20.8918
            8   N1b N    19.9773  -20.1716
            9   C2c C    19.9599  -18.7869
            10  N2a N    18.7404  -18.1031
            11  N1a N    21.1706  -18.0674
            12  O5a O    18.8604  -26.5048
            13  C1y C    21.4392  -24.4000
            14  C1x C    21.8728  -23.0654
            15  C1x C    20.7375  -22.2406
            16  C1x C    19.6023  -23.0654
            17  C5a C    22.6544  -25.1016
            18  N1y N    23.8698  -24.4000
            19  C1y C    25.2730  -24.4000
            20  C1x C    25.7067  -23.0654
            21  C1x C    24.5714  -22.2406
            22  C1x C    23.4360  -23.0654
            23  C5a C    26.5134  -25.1016
            24  N1b N    27.7288  -24.4000
            25  C1b C    28.9440  -25.1016
            26  C5a C    30.1593  -24.4000
            27  N1b N    31.3746  -25.1016
            28  C1c C    32.5898  -24.4000
            29  C5a C    33.8051  -25.1016
            30  N1b N    35.0204  -24.4000
            31  C1c C    36.2357  -25.1016
            32  O5a O    22.6544  -26.5047
            33  O5a O    26.5197  -26.5046
            34  O5a O    30.1593  -22.9968
            35  O5a O    33.8051  -26.3645
            36  C1b C    32.5898  -22.9967
            37  C8y C    33.8092  -22.2928
            38  C8x C    35.0095  -22.9859
            39  C8x C    36.2248  -22.2844
            40  C8x C    36.2250  -20.8811
            41  C8x C    35.0246  -20.1880
            42  C8x C    33.8093  -20.8895
            43  C5a C    37.4570  -24.3965
            44  C1b C    36.2357  -26.5049
            45  N1y N    38.6583  -25.0902
            46  O5a O    37.4570  -22.9968
            47  C1x C    38.2377  -26.4300
            48  C1x C    39.3807  -27.2443
            49  C1x C    40.5081  -26.4088
            50  C1y C    40.0620  -25.0783
            51  O1a O    35.0265  -27.2031
            52  C5a C    41.2479  -24.4000
            53  N1b N    42.4632  -25.1016
            54  C1c C    43.6784  -24.4000
            55  C5a C    44.8937  -25.1016
            56  N1b N    46.1090  -24.4000
            57  C1c C    47.3243  -25.1016
            58  C6a C    48.5395  -24.4000
            59  O6a O    49.7548  -25.1016
            60  O5a O    41.2508  -22.9969
            61  O5a O    44.8937  -26.5048
            62  O6a O    48.5395  -22.9968
            63  C1b C    47.3243  -26.5049
            64  C1b C    48.5436  -27.2089
            65  C1b C    48.5437  -28.6096
            66  N1b N    49.7430  -29.3022
            67  C2c C    49.7432  -30.7145
            68  N1a N    50.9375  -31.4042
            69  N2a N    48.5070  -31.4285
            70  C1b C    43.6784  -22.9967
            71  C8y C    44.8958  -22.2939
            72  C8x C    46.0951  -22.9865
            73  C8x C    47.3104  -22.2850
            74  C8x C    47.3105  -20.8817
            75  C8x C    46.1113  -20.1891
            76  C8x C    44.8959  -20.8906
BOND        80
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1 #Up
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10    9  11 1
            11    3  12 2
            12    4  13 1
            13   13  14 1 #Up
            14   14  15 1
            15   15  16 1
            16    4  16 1
            17   13  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   18  22 1
            24   19  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   17  32 2
            34   23  33 2
            35   26  34 2
            36   29  35 2
            37   28  36 1 #Up
            38   36  37 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   37  42 1
            45   31  43 1
            46   31  44 1 #Down
            47   43  45 1
            48   43  46 2
            49   45  47 1
            50   47  48 1
            51   48  49 1
            52   50  49 1 #Down
            53   45  50 1
            54   44  51 1
            55   50  52 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  59 1
            63   52  60 2
            64   55  61 2
            65   58  62 2
            66   57  63 1 #Down
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   67  69 2
            73   54  70 1 #Up
            74   70  71 1
            75   71  72 2
            76   72  73 1
            77   73  74 2
            78   74  75 1
            79   75  76 2
            80   71  76 1
///
ENTRY       C00307                      Compound
NAME        CDP-choline;
            Cytidine 5'-diphosphocholine;
            Citicoline
FORMULA     C14H26N4O11P2
MASS        488.1073
REMARK      Same as: D00057
REACTION    R01321 R01890 R01891 R01929 R03110 R04321 R07389
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.7.15        2.7.8.2         2.7.8.3         2.7.8.10
            2.7.8.22
DBLINKS     CAS: 987-78-0
            PubChem: 3601
            ChEBI: 16436
            KNApSAcK: C00007231
            PDB-CCD: CDC
            3DMET: B01213
            NIKKAJI: J55.713G
ATOM        31
            1   C1y C    14.9800  -22.3300
            2   C1y C    16.3800  -22.3300
            3   C1y C    16.8126  -20.9985
            4   O2x O    15.6800  -20.1756
            5   C1y C    14.5474  -20.9985
            6   N4y N    18.0251  -18.8985
            7   C1b C    13.3349  -20.2985
            8   O2b O    12.1225  -20.9985
            9   O1a O    14.1571  -23.4626
            10  O1a O    17.2029  -23.4626
            11  C8x C    19.2375  -18.1985
            12  C8x C    19.2375  -16.7985
            13  C8y C    18.0251  -16.0985
            14  N5x N    16.8127  -16.7985
            15  C8y C    16.8127  -18.1985
            16  O5x O    15.5901  -18.9044
            17  N1a N    18.0251  -14.7004
            18  P1b P    10.7225  -20.9985
            19  O2c O     9.3225  -20.9985
            20  P1b P     7.9225  -20.9985
            21  O2b O     6.5225  -20.9985
            22  O1c O    10.7225  -19.6001
            23  O1c O    10.7225  -22.3999
            24  O1c O     7.9225  -19.6001
            25  O1c O     7.9225  -22.3999 #-
            26  C1b C     5.3101  -20.2985
            27  C1b C     4.0976  -20.9985
            28  N1d N     2.9103  -20.3127 #+
            29  C1a C     1.7151  -19.6221
            30  C1a C     2.2233  -21.5026
            31  C1a C     3.6232  -19.0780
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     5   7 1 #Up
            8     7   8 1
            9     1   9 1 #Down
            10    2  10 1 #Down
            11    6  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16    6  15 1
            17   15  16 2
            18   13  17 1
            19    8  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 2
            24   18  23 1
            25   20  24 2
            26   20  25 1
            27   21  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   28  30 1
            32   28  31 1
///
ENTRY       C00308                      Compound
NAME        Canavanine;
            L-Canavanine;
            2-Amino-4-(guanidinooxy)butyric acid
FORMULA     C5H12N4O3
MASS        176.0909
DBLINKS     CAS: 543-38-4
            PubChem: 3602
            ChEBI: 609827
            KNApSAcK: C00001347
            PDB-CCD: GGB
            NIKKAJI: J9.236C
ATOM        12
            1   C1b C    26.0155  -22.7859
            2   C1b C    24.8556  -23.4743
            3   C1c C    27.1877  -23.4434
            4   O2a O    23.6770  -22.8108
            5   C6a C    28.3476  -22.7548
            6   N1a N    27.2063  -24.8631
            7   N1b N    21.8419  -23.4992
            8   O6a O    29.5262  -23.4185
            9   O6a O    28.3291  -21.5438
            10  C2c C    20.6633  -22.8416
            11  N1a N    20.6509  -21.4833
            12  N2a N    19.4972  -23.5302
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C00309                      Compound
NAME        D-Ribulose;
            D-erythro-2-Pentulose;
            D-Arabinoketose;
            D-Arabinulose;
            D-Riboketose
FORMULA     C5H10O5
MASS        150.0528
REMARK
REACTION    R01081 R01526 R01577 R01892 R01895 R07134 R07144
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko01100  Metabolic pathways
ENZYME      1.1.1.56        1.1.1.250       1.1.1.287       1.1.2.2
            2.7.1.16        2.7.1.47        5.3.1.3         5.3.1.20
DBLINKS     CAS: 488-84-6
            PubChem: 3603
            ChEBI: 17173
            KNApSAcK: C00001131
            3DMET: B04662
            NIKKAJI: J6.034H
ATOM        10
            1   C1z C    24.0686  -16.2279
            2   C1y C    23.6541  -17.5357
            3   O2x O    22.9126  -15.3930
            4   C1b C    25.0611  -15.2295
            5   O1a O    25.3589  -16.7008
            6   C1y C    22.2353  -17.5357
            7   O1a O    24.4714  -18.6741
            8   C1x C    21.7858  -16.2045
            9   O1a O    26.3338  -15.8133
            10  O1a O    21.4181  -18.6799
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    6   8 1
///
ENTRY       C00310                      Compound
NAME        D-Xylulose;
            D-threo-Pentulose;
            D-Lyxulose
FORMULA     C5H10O5
MASS        150.0528
REMARK
REACTION    R01432 R01639 R01896 R01898 R05604 R07143
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko01100  Metabolic pathways
ENZYME      1.1.1.9         1.1.1.11        1.1.1.287       2.7.1.17
            5.3.1.5         5.3.1.15
DBLINKS     CAS: 551-84-8
            PubChem: 3604
            ChEBI: 17140
            KNApSAcK: C00019684
            3DMET: B04663
            NIKKAJI: J14.195J
ATOM        10
            1   C1z C    25.8186  -15.1080
            2   C1y C    25.4042  -16.4155
            3   O2x O    24.6627  -14.2733
            4   C1b C    26.8109  -14.1098
            5   O1a O    27.1086  -15.5808
            6   C1y C    23.9856  -16.4155
            7   O1a O    26.2213  -17.5538
            8   C1x C    23.5362  -15.0846
            9   O1a O    28.0834  -14.6994
            10  O1a O    23.1685  -17.5595
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    6   8 1
///
ENTRY       C00311                      Compound
NAME        Isocitrate;
            Isocitric acid;
            1-Hydroxytricarballylic acid;
            1-Hydroxypropane-1,2,3-tricarboxylic acid
FORMULA     C6H8O7
MASS        192.027
REACTION    R00267 R00479 R00709 R01324 R01899 R01900 R01946
PATHWAY     ko00020  Citrate cycle (TCA cycle)
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.41        1.1.1.42        1.1.1.286       2.3.1.126
            4.1.3.1         4.2.1.3
DBLINKS     CAS: 320-77-4
            PubChem: 3605
            ChEBI: 30887
            KNApSAcK: C00001188
            3DMET: B04664
            NIKKAJI: J95.796H
ATOM        13
            1   C1c C    25.1466  -22.8102
            2   C1c C    26.3527  -23.5115
            3   C1b C    23.9334  -23.5115
            4   C6a C    25.1466  -21.4133
            5   C6a C    26.3527  -24.9142
            6   O1a O    27.5715  -22.8102
            7   C6a C    22.7216  -22.8102
            8   O6a O    26.3584  -20.7178
            9   O6a O    23.9276  -20.7178
            10  O6a O    25.1466  -25.6099
            11  O6a O    27.5715  -25.6099
            12  O6a O    22.7273  -21.4133
            13  O6a O    21.5084  -23.5175
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 2
///
ENTRY       C00312                      Compound
NAME        L-Xylulose;
            L-threo-Pentulose;
            L-Lyxulose
FORMULA     C5H10O5
MASS        150.0528
REMARK
REACTION    R01901 R01902 R01903 R01904 R01905 R01906 R05831
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko01100  Metabolic pathways
ENZYME      1.1.1.10        1.1.1.12        1.1.1.15        2.7.1.5
            2.7.1.53        4.1.1.34        5.3.1.-
DBLINKS     CAS: 527-50-4
            PubChem: 3606
            ChEBI: 17399
            3DMET: B04665
            NIKKAJI: J13.211J
ATOM        10
            1   C1z C    25.8186  -15.1079
            2   C1y C    25.4041  -16.4157
            3   O2x O    24.6626  -14.2730
            4   C1b C    26.8111  -14.1095
            5   O1a O    27.1089  -15.5808
            6   C1y C    23.9853  -16.4157
            7   O1a O    26.2214  -17.5541
            8   C1x C    23.5358  -15.0845
            9   O1a O    28.0838  -14.6933
            10  O1a O    23.1681  -17.5599
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Up
            10    6   8 1
///
ENTRY       C00313                      Compound
NAME        Oxalyl-CoA
FORMULA     C23H36N7O19P3S
MASS        839.1
REACTION    R00468 R01558 R01559 R01908 R04211 R07290
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.17        2.3.1.58        2.8.3.2         2.8.3.16
            4.1.1.8         6.2.1.8
DBLINKS     PubChem: 3607
            ChEBI: 15535
            PDB-CCD: OXK
            3DMET: B04666
            NIKKAJI: J2.729.378F
ATOM        53
            1   N4y N     0.8793    2.7517
            2   C1y C     0.5690    1.4483
            3   C8y C    -0.4310    2.7517
            4   C8x C     0.8828    3.5103
            5   C1y C     0.3414    0.7448
            6   O2x O    -0.0517    1.8966
            7   C8y C    -0.4310    3.5103
            8   N5x N    -1.0897    2.3690
            9   N5x N     0.2276    3.8897
            10  C1y C    -0.4241    0.7448
            11  O1a O     0.7828    0.1379
            12  C1y C    -0.6621    1.4586
            13  C8y C    -1.0897    3.8828
            14  C8x C    -1.7379    2.7517
            15  O2b O    -0.8069    0.2069
            16  C1b C    -1.3621    1.6793
            17  N5x N    -1.7379    3.5103
            18  N1a N    -1.0897    4.6345
            19  P1b P    -1.6069    0.2103
            20  O2b O    -2.3897    1.1931
            21  O1c O    -1.5483    0.9241
            22  O1c O    -2.3379    0.1931
            23  O1c O    -1.6103   -0.5448
            24  P1b P    -3.5862    1.1828
            25  O2c O    -3.5862   -0.4069
            26  O1c O    -3.5793    1.9379
            27  O1c O    -4.3414    1.1931
            28  P1b P    -3.5828   -1.9345
            29  O2b O    -2.8000   -1.9207
            30  O1c O    -3.5966   -2.8241
            31  O1c O    -4.3345   -1.9241
            32  C1b C    -2.1552   -1.5483
            33  C1d C    -1.5035   -1.9207
            34  C1c C    -0.8552   -1.5448
            35  C1a C    -1.5138   -2.5897
            36  C1a C    -1.5207   -1.1448
            37  C5a C    -0.2069   -1.9207
            38  O1a O    -0.8552   -0.7966
            39  N1b N     0.4448   -1.5448
            40  O5a O    -0.2069   -2.6724
            41  C1b C     1.0931   -1.9207
            42  C1b C     1.7448   -1.5448
            43  C5a C     2.3931   -1.9207
            44  N1b N     3.0414   -1.5448
            45  O5a O     2.3931   -2.6724
            46  C1b C     3.6931   -1.9207
            47  C1b C     4.3414   -1.5448
            48  S2a S     4.9897   -1.9207
            49  C5a C     5.6414   -1.5448
            50  C6a C     6.2897   -1.9207
            51  O5a O     5.6414   -0.7966
            52  O6a O     6.9379   -1.5448
            53  O6a O     6.2897   -2.6690
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53    7   9 1
            54   10  12 1
            55   14  17 1
///
ENTRY       C00314                      Compound
NAME        Pyridoxine;
            Pyridoxol
FORMULA     C8H11NO3
MASS        169.0739
REMARK      Same as: D08454
REACTION    R01708 R01711 R01909 R01910 R01911 R01912 R01913 R05840
            R07154
PATHWAY     ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.65        1.1.3.12        1.1.99.9        1.4.3.5
            2.4.1.160       2.7.1.35        3.1.3.74
DBLINKS     CAS: 65-23-6
            PubChem: 3608
            ChEBI: 16709
            KNApSAcK: C00001551
            3DMET: B00087
            NIKKAJI: J2.356F
ATOM        12
            1   C8y C    24.7160  -18.0607
            2   C8y C    25.9397  -18.7543
            3   C8y C    23.5040  -18.7543
            4   C1b C    24.7103  -16.6621
            5   C8x C    25.9397  -20.1643
            6   C1b C    27.1402  -18.0550
            7   C8y C    23.5040  -20.1643
            8   O1a O    22.3035  -18.0607
            9   O1a O    25.9166  -15.9628
            10  N5x N    24.7160  -20.8753
            11  O1a O    28.3523  -18.7483
            12  C1a C    22.2977  -20.8579
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  10 1
///
ENTRY       C00315                      Compound
NAME        Spermidine;
            N-(3-Aminopropyl)-1,4-butane-diamine
FORMULA     C7H19N3
MASS        145.1579
REACTION    R01914 R01915 R01917 R01918 R01919 R01920 R02869 R03899
            R05329 R07300 R07477 R08983 R09076 R09077 R09081
PATHWAY     ko00330  Arginine and proline metabolism
            ko00410  beta-Alanine metabolism
            ko00480  Glutathione metabolism
            ko00940  Phenylpropanoid biosynthesis
            ko01100  Metabolic pathways
            ko02010  ABC transporters
ENZYME      1.5.3.13        1.5.3.16        1.5.3.17        1.5.99.6
            2.5.1.16        2.5.1.22        2.5.1.44        2.5.1.45
            2.5.1.46        3.5.1.48        3.5.1.78        3.5.1.-
            4.1.1.-         6.3.1.8         6.3.1.9
DBLINKS     CAS: 124-20-9
            PubChem: 3609
            ChEBI: 16610
            KNApSAcK: C00001431
            PDB-CCD: SPD
            3DMET: B01214
            NIKKAJI: J10.054D
ATOM        10
            1   C1b C    23.8990  -23.5201
            2   N1b N    25.1010  -22.8199
            3   C1b C    22.6854  -22.8199
            4   C1b C    26.3146  -23.5201
            5   C1b C    21.4717  -23.5201
            6   C1b C    27.5283  -22.8199
            7   C1b C    20.2581  -22.8199
            8   C1b C    28.7419  -23.5201
            9   N1a N    19.0445  -23.5201
            10  N1a N    29.9555  -22.8199
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
///
ENTRY       C00316                      Compound
NAME        Tripeptide
FORMULA     C6H8N3O4R3
DBLINKS     PubChem: 3610
            ChEBI: 47923
ATOM        16
            1   C5a C    25.0957  -22.7787
            2   C1c C    23.9859  -23.4270
            3   N1b N    27.0353  -23.4563
            4   O5a O    25.0957  -21.4933
            5   N1b N    22.8584  -22.7787
            6   R   R    23.9859  -24.7181
            7   C1c C    28.1627  -22.8078
            8   C5a C    20.8546  -23.6081
            9   C6a C    29.2727  -23.4563
            10  R   R    28.1627  -21.5226
            11  C1c C    19.7446  -22.9598
            12  O5a O    20.8546  -24.8933
            13  O6a O    29.2668  -24.7415
            14  O6a O    30.3943  -22.8078
            15  N1a N    18.6172  -23.6081
            16  R   R    19.7446  -21.6687
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1
///
ENTRY       C00317                      Compound
NAME        Amylopectin
FORMULA     C30H52O26
MASS        828.2747
DBLINKS     CAS: 9037-22-3
            PubChem: 3611
            ChEBI: 28057
            NIKKAJI: J152.059H
ATOM        56
            1   C1y C    23.2659  -17.4430
            2   C1y C    22.4652  -18.8155
            3   O2x O    24.6246  -17.6247
            4   C1b C    22.7046  -16.1408
            5   O2a O    21.0727  -19.3939
            6   C1y C    23.0909  -19.9725
            7   C1y C    25.1695  -18.9971
            8   O2a O    23.5349  -14.8021
            9   C1y C    19.7071  -19.0845
            10  C1y C    24.3825  -20.0533
            11  O1a O    22.3306  -21.1565
            12  O2a O    26.4813  -19.5447
            13  C1y C    22.3845  -14.1670
            14  O2x O    18.9941  -17.8939
            15  C1y C    18.9336  -20.3559
            16  O1a O    24.9678  -21.2048
            17  C1y C    27.5509  -18.7616
            18  O2x O    21.8599  -12.8014
            19  C1y C    21.6445  -15.1627
            20  C1y C    17.5208  -17.9274
            21  C1y C    17.5545  -20.3559
            22  O1a O    19.6332  -21.5372
            23  C1y C    27.6317  -17.3354
            24  C1y C    28.7349  -19.5420
            25  C1y C    20.4201  -12.6897
            26  C1y C    20.3396  -15.0751
            27  O1a O    21.6310  -16.4744
            28  C1y C    16.8415  -19.1719
            29  C1b C    16.8346  -17.0663
            30  O1a O    16.8346  -21.5937
            31  O2x O    28.9501  -16.7366
            32  C1b C    26.4477  -16.5215
            33  C1y C    29.9659  -18.9499
            34  O1a O    28.7107  -20.9681
            35  C1y C    19.7071  -13.9249
            36  C1b C    19.7678  -11.4115
            37  O1a O    19.5727  -16.2794
            38  O1a O    15.4152  -19.2123
            39  O1a O    15.3883  -17.0394
            40  C1y C    30.0939  -17.5776
            41  O1a O    25.4118  -16.3868
            42  O1a O    31.1432  -19.7706
            43  O2a O    18.3483  -14.4389
            44  O1a O    18.4115  -11.5865
            45  O1a O    31.3853  -17.0059
            46  C1y C    17.1440  -13.8103
            47  O2x O    16.7539  -12.4447
            48  C1y C    16.1351  -14.8665
            49  C1y C    15.3075  -12.1353
            50  C1y C    14.7492  -14.5370
            51  O1a O    16.5319  -16.2255
            52  C1y C    14.3321  -13.1984
            53  C1b C    14.8838  -10.7697
            54  O1a O    13.7806  -15.5864
            55  O1a O    12.9598  -12.8687
            56  O1a O    13.4712  -10.7293
BOND        60
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     9   5 1 #Down
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1 #Down
            12   13   8 1 #Down
            13    9  14 1
            14    9  15 1
            15   10  16 1 #Down
            16   17  12 1 #Down
            17   13  18 1
            18   13  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   17  23 1
            23   17  24 1
            24   18  25 1
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 1
            28   20  29 1 #Up
            29   21  30 1 #Up
            30   23  31 1
            31   23  32 1 #Up
            32   24  33 1
            33   24  34 1 #Up
            34   25  35 1
            35   25  36 1 #Up
            36   26  37 1 #Up
            37   28  38 1 #Down
            38   29  39 1
            39   31  40 1
            40   32  41 1
            41   33  42 1 #Down
            42   35  43 1 #Down
            43   36  44 1
            44   40  45 1 #Down
            45   46  43 1 #Down
            46   46  47 1
            47   46  48 1
            48   47  49 1
            49   48  50 1
            50   48  51 1 #Down
            51   49  52 1
            52   49  53 1 #Up
            53   50  54 1 #Up
            54   52  55 1 #Down
            55   53  56 1
            56    7  10 1
            57   21  28 1
            58   26  35 1
            59   33  40 1
            60   50  52 1
///
ENTRY       C00318                      Compound
NAME        L-Carnitine;
            L-gamma-Trimethyl-beta-hydroxybutyrobetaine;
            Vitamin BT;
            3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide, inner
            salt;
            Levocarnitine;
            (R)-Carnitine
FORMULA     C7H15NO3
MASS        161.1052
REMARK      Same as: D02176
REACTION    R01922 R01923 R01924 R01925 R03779
ENZYME      2.3.1.21        2.3.1.137       3.1.1.28        3.5.1.73
            4.2.1.89
DBLINKS     CAS: 541-15-1
            PubChem: 3612
            ChEBI: 16347
            PDB-CCD: 152
            NIKKAJI: J9.362I
ATOM        11
            1   C1b C    23.3100  -15.1200
            2   N1d N    24.4709  -15.8958 #+
            3   C1c C    22.0674  -15.7441
            4   C1a C    24.5235  -17.2900
            5   C1a C    25.8010  -16.3333
            6   C1b C    20.8366  -15.1141
            7   O1a O    22.0674  -17.2609
            8   C6a C    19.6757  -15.8725
            9   O7a O    18.3981  -15.2482 #-
            10  O6a O    19.6698  -17.1792
            11  C1a C    25.8233  -15.1958
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    2  11 1
///
ENTRY       C00319                      Compound
NAME        Sphingosine;
            Sphingenine;
            Sphingoid;
            Sphing-4-enine
FORMULA     C18H37NO2
MASS        299.2824
REMARK
REACTION    R01493 R01494 R01496 R01926 R01928 R01929 R02979 R06521
PATHWAY     ko00600  Sphingolipid metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.99.-        2.3.1.24        2.4.1.23        2.7.1.91
            2.7.8.10        3.1.3.4         3.1.3.-         3.5.1.23
DBLINKS     CAS: 123-78-4
            PubChem: 3613
            ChEBI: 16393
            LIPIDMAPS: LMSP01010001
            LipidBank: DLB0019
            3DMET: B01215
            NIKKAJI: J10.894D
ATOM        21
            1   C2b C    18.4789  -22.8382
            2   C2b C    19.6893  -23.5324
            3   C1c C    17.2622  -23.5324
            4   C1b C    20.9121  -22.8382
            5   C1c C    16.0457  -22.8382
            6   O1a O    17.2622  -24.9396
            7   C1b C    22.1225  -23.5324
            8   C1b C    14.8291  -23.5324
            9   N1a N    16.0457  -21.4373
            10  C1b C    23.3392  -22.8382
            11  O1a O    13.6126  -22.8382
            12  C1b C    24.5496  -23.5324
            13  C1b C    25.7663  -22.8382
            14  C1b C    26.9828  -23.5324
            15  C1b C    28.1995  -22.8382
            16  C1b C    29.4099  -23.5324
            17  C1b C    30.6264  -22.8382
            18  C1b C    31.8492  -23.5324
            19  C1b C    33.0598  -22.8382
            20  C1b C    34.2763  -23.5324
            21  C1a C    35.4867  -22.8382
BOND        20
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       C00320                      Compound
NAME        Thiosulfate;
            Hyposulfite
FORMULA     HS2O3
MASS        112.9367
REACTION    R00029 R00864 R01875 R01930 R01931 R02026 R03105 R03132
            R04859 R05072 R07177
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00920  Sulfur metabolism
            ko02010  ABC transporters
ENZYME      1.8.2.2         1.8.5.2         2.5.1.47        2.5.1.48
            2.5.1.49        2.8.1.1         2.8.1.2         2.8.1.3
            2.8.1.5         3.12.1.1
DBLINKS     PubChem: 3614
            ChEBI: 33541
            PDB-CCD: THJ
            3DMET: B01216
            NIKKAJI: J203.854D
ATOM        5
            1   S4a S    22.1201  -16.2521
            2   O1d O    22.1312  -18.0236
            3   O1d O    20.9025  -16.9452
            4   O1d O    23.3318  -16.9452
            5   S0  S    22.1201  -14.7080 #-
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 2
            4     1   5 1
///
ENTRY       C00321                      Compound
NAME        Trypsinogen
DBLINKS     PubChem: 3615
///
ENTRY       C00322                      Compound
NAME        2-Oxoadipate;
            2-Oxoadipic acid
FORMULA     C6H8O5
MASS        160.0372
REACTION    R01932 R01933 R01934 R01936 R01937 R01938 R01939 R01940
            R08331
PATHWAY     ko00300  Lysine biosynthesis
            ko00310  Lysine degradation
            ko00380  Tryptophan metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.87        1.1.1.172       1.1.1.286       1.2.4.2
            1.5.1.-         1.8.1.4         2.3.1.61        2.6.1.39
DBLINKS     CAS: 3184-35-8
            PubChem: 3616
            ChEBI: 15753
            KNApSAcK: C00000770
            3DMET: B00088
            NIKKAJI: J39.063A
ATOM        11
            1   C1b C    22.7740  -15.8016
            2   C5a C    23.9839  -16.5030
            3   C1b C    21.5577  -16.5030
            4   C6a C    25.1939  -15.8016
            5   O5a O    23.9839  -17.8995
            6   C1b C    20.3478  -15.8016
            7   O6a O    26.4038  -16.5030
            8   O6a O    25.1873  -14.5387
            9   C6a C    19.1315  -16.5030
            10  O6a O    17.9216  -15.7951
            11  O6a O    19.1380  -17.8995
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       C00323                      Compound
NAME        Caffeoyl-CoA
FORMULA     C30H42N7O19P3S
MASS        929.1469
REMARK
REACTION    R01941 R01942 R01943 R01944 R01945 R01946 R03374 R07433
            R07436 R07873 R07876 R07926 R07928 R07930 R07931 R07944
            R07988
PATHWAY     ko00360  Phenylalanine metabolism
            ko00940  Phenylpropanoid biosynthesis
            ko00941  Flavonoid biosynthesis
            ko00945  Stilbenoid, diarylheptanoid and gingerol biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.44        1.14.13.-       2.1.1.104       2.3.1.74
            2.3.1.99        2.3.1.126       2.3.1.133       2.3.1.138
            2.3.1.140       2.3.1.153       2.3.1.-         6.2.1.12
DBLINKS     CAS: 53034-79-0
            PubChem: 3617
            ChEBI: 15518
            KNApSAcK: C00007281
            3DMET: B04667
            NIKKAJI: J869.389G
ATOM        60
            1   N4y N    19.7400  -20.4400
            2   C1y C    19.1800  -22.6800
            3   C8y C    17.4300  -20.4400
            4   C8x C    19.7400  -19.1800
            5   C1y C    18.7600  -23.8000
            6   O2x O    18.1300  -21.9100
            7   C8y C    17.4300  -19.1800
            8   N5x N    16.3100  -21.0700
            9   N5x N    18.5500  -18.4800
            10  C1y C    17.4300  -23.8000
            11  O1a O    19.5300  -24.8500
            12  C1y C    17.0800  -22.6100
            13  C8y C    16.3100  -18.5500
            14  C8x C    15.1900  -20.4400
            15  O2b O    16.8000  -24.7100
            16  C1b C    15.8200  -22.2600
            17  N5x N    15.1900  -19.1800
            18  N1a N    16.3100  -17.2200
            19  P1b P    15.4000  -24.7100
            20  O2b O    14.0700  -23.0300
            21  O1c O    15.4000  -23.5200
            22  O1c O    14.1400  -24.7100
            23  O1c O    15.4000  -26.0400
            24  P1b P    12.1100  -23.0300
            25  O2c O    12.1100  -25.7600
            26  O1c O    12.1100  -21.8400
            27  O1c O    10.8500  -23.0300
            28  P1b P    12.1100  -28.4200
            29  O2b O    13.4400  -28.4200
            30  O1c O    12.1100  -29.8900
            31  O1c O    10.8500  -28.4200
            32  C1b C    14.4900  -27.7900
            33  C1d C    15.6100  -28.4200
            34  C1c C    16.7300  -27.7900
            35  C1a C    15.6100  -29.4700
            36  C1a C    15.6100  -27.0900
            37  C5a C    17.8500  -28.4200
            38  O1a O    16.7300  -26.4600
            39  N1b N    18.9700  -27.7900
            40  O5a O    17.8500  -29.6100
            41  C1b C    20.0200  -28.4200
            42  C1b C    21.1400  -27.7900
            43  C5a C    22.2600  -28.4200
            44  N1b N    23.3800  -27.7900
            45  O5a O    22.2600  -29.6100
            46  C1b C    24.5000  -28.4200
            47  C1b C    25.6200  -27.7900
            48  S2a S    26.6700  -28.4200
            49  C5a C    27.8600  -27.7200
            50  C2b C    29.0500  -28.4200
            51  C2b C    30.3100  -27.7200
            52  C8y C    31.5000  -28.4200
            53  O5a O    27.8600  -26.3200
            54  C8x C    31.5000  -29.8200
            55  C8x C    32.6900  -30.5200
            56  C8y C    33.9500  -29.8200
            57  C8y C    33.9500  -28.4200
            58  C8x C    32.6900  -27.7200
            59  O1a O    35.1400  -30.5200
            60  O1a O    35.1566  -27.7100
BOND        63
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  12 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   50  51 2
            54   51  52 1
            55   49  53 2
            56   52  54 2
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   52  58 1
            62   56  59 1
            63   57  60 1
///
ENTRY       C00324                      Compound
NAME        Ferricyanide;
            Hexacyanoferrate(III)
FORMULA     C6FeN6
MASS        211.9534
DBLINKS     CAS: 13408-62-3
            PubChem: 3618
            ChEBI: 5020
            PDB-CCD: FC6
ATOM        13
            1   Z   Fe   37.3226  -22.7508 #3-
            2   C3b C    38.9867  -22.7608
            3   C3b C    36.5908  -21.4717
            4   N3a N    40.2807  -22.7630
            5   N3a N    35.9521  -20.3485
            6   C3b C    36.5796  -24.0254
            7   N3a N    35.9200  -25.1401
            8   C3b C    35.8472  -22.7436
            9   N3a N    34.5541  -22.7318
            10  C3b C    38.0602  -24.0241
            11  N3a N    38.6972  -25.1515
            12  C3b C    38.0634  -21.4710
            13  N3a N    38.7038  -20.3492
BOND        12
            1     6   7 3
            2     1   3 1
            3     1   8 1
            4     2   4 3
            5     8   9 3
            6     3   5 3
            7     1  10 1
            8    10  11 3
            9     1   6 1
            10    1  12 1
            11    1   2 1
            12   12  13 3
///
ENTRY       C00325                      Compound
NAME        GDP-L-fucose;
            GDP-beta-L-fucose
FORMULA     C16H25N5O15P2
MASS        589.0822
REMARK      Same as: G10615
REACTION    R01951 R03519 R04081 R04553 R04646 R05106 R05692 R07060
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.271       2.4.1.65        2.4.1.69        2.4.1.152
            2.7.7.30
DBLINKS     PubChem: 3619
            ChEBI: 17009
            KNApSAcK: C00007245
            3DMET: B04668
            NIKKAJI: J272.491J
ATOM        38
            1   N4y N    29.1412  -14.6204
            2   C8y C    27.8384  -14.2056
            3   C1y C    29.1355  -17.3314
            4   C8x C    29.9418  -13.5278
            5   C8y C    27.8384  -12.8326
            6   N5x N    26.6464  -14.9067
            7   O2x O    28.0136  -16.5252
            8   C1y C    28.7264  -18.6110
            9   N5x N    29.1529  -12.4060
            10  C8y C    26.6464  -12.1489
            11  C8y C    25.4663  -14.2056
            12  C1y C    26.9268  -17.3080
            13  C1y C    27.3592  -18.6110
            14  O1a O    29.5328  -19.7036
            15  N4x N    25.4663  -12.8326
            16  O5x O    26.6406  -10.7934
            17  N1a N    24.2859  -14.8833
            18  C1b C    25.6240  -16.8992
            19  O1a O    26.5822  -19.7153
            20  O2b O    24.4437  -17.5652
            21  P1b P    23.0824  -17.5652
            22  O2c O    21.7152  -17.5652
            23  O1c O    23.0882  -16.2097
            24  O1c O    23.0648  -19.0726
            25  P1b P    20.3654  -17.5652
            26  O2b O    18.9982  -17.5710
            27  O1c O    20.3714  -16.2097
            28  O1c O    20.3480  -18.9675
            29  C1y C    17.8238  -18.2488
            30  C1y C    17.8238  -19.6043
            31  O2x O    16.6377  -17.5710
            32  C1y C    16.6377  -20.2937
            33  O1a O    18.9982  -20.2937
            34  C1y C    15.4517  -18.2488
            35  C1y C    15.4517  -19.6043
            36  O1a O    16.6377  -21.6492
            37  C1a C    14.2890  -17.5710
            38  O1a O    14.2890  -20.2937
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Down
            36   34  37 1 #Down
            37   35  38 1 #Down
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   34  35 1
///
ENTRY       C00326                      Compound
NAME        Glycoprotein
REACTION    R01952
ENZYME      2.3.1.96
DBLINKS     PubChem: 3620
            ChEBI: 17089
            3DMET: B04669
///
ENTRY       C00327                      Compound
NAME        L-Citrulline;
            2-Amino-5-ureidovaleric acid;
            Citrulline
FORMULA     C6H13N3O3
MASS        175.0957
REMARK      Same as: D07706
REACTION    R00111 R00552 R00557 R00665 R01398 R01954 R02513 R09107
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.39      2.1.3.3         3.5.1.16        3.5.1.20
            3.5.3.6         3.5.3.18        6.3.4.5
DBLINKS     CAS: 372-75-8
            PubChem: 3621
            ChEBI: 16349
            KNApSAcK: C00001348
            PDB-CCD: CIR
            3DMET: B01217
            NIKKAJI: J5.711H
ATOM        12
            1   C1b C    24.4033  -15.4998
            2   C1b C    25.6020  -16.2213
            3   C1c C    23.1757  -16.1747
            4   C1b C    26.8298  -15.5463
            5   C6a C    21.9829  -15.4532
            6   N1a N    23.1525  -17.5712
            7   N1b N    28.0283  -16.2679
            8   O6a O    20.7552  -16.1398
            9   O6a O    22.0062  -14.0510
            10  C5a C    29.2503  -15.5870
            11  N1a N    30.4488  -16.3085
            12  O5a O    29.2736  -14.1848
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C00328                      Compound
NAME        L-Kynurenine;
            3-Anthraniloyl-L-alanine
FORMULA     C10H12N2O3
MASS        208.0848
REACTION    R00987 R01956 R01957 R01959 R01960
PATHWAY     ko00380  Tryptophan metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.13.9       2.6.1.7         2.6.1.63        3.5.1.9
            3.7.1.3
DBLINKS     CAS: 2922-83-0
            PubChem: 3622
            ChEBI: 16946
            KNApSAcK: C00007604
            3DMET: B01218
            NIKKAJI: J208.656E J5.688J
ATOM        15
            1   C8x C    13.3700  -20.3700
            2   C8x C    13.3700  -21.7700
            3   C8x C    14.5824  -22.4700
            4   C8y C    15.7949  -21.7700
            5   C8y C    15.7949  -20.3700
            6   C8x C    14.5824  -19.6700
            7   C5a C    17.0324  -19.6700
            8   C1b C    18.2449  -20.3700
            9   C1c C    19.4573  -19.6700
            10  C6a C    20.6697  -20.3700
            11  O6a O    21.8822  -19.6700
            12  O5a O    17.0386  -18.2703
            13  O6a O    20.6697  -21.7699
            14  N1a N    17.0260  -22.4810
            15  N1a N    19.4573  -18.2700
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  12 2
            13   10  13 2
            14    4  14 1
            15    9  15 1 #Down
///
ENTRY       C00329                      Compound
NAME        D-Glucosamine;
            Chitosamine;
            2-Amino-2-deoxy-D-glucose
FORMULA     C6H13NO5
MASS        179.0794
REMARK      Same as: D04334
REACTION    R01200 R01204 R01961 R01962 R01963 R01964 R01965 R01966
            R02631 R06225 R08715
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.1.3.-         2.3.1.3         2.7.1.1         2.7.1.8
            2.7.1.69        3.2.1.165       3.5.1.33        3.10.1.1
DBLINKS     CAS: 3416-24-8
            PubChem: 3623
            ChEBI: 47977
            3DMET: B04670
            NIKKAJI: J10.582A
ATOM        12
            1   C1y C    20.9196  -13.5286
            2   C1y C    20.9196  -14.9268
            3   O2x O    22.1255  -12.8238
            4   C1b C    19.7137  -12.8238
            5   C1y C    22.1255  -15.6317
            6   O1a O    19.7137  -15.6317
            7   C1y C    23.3431  -13.5286
            8   O1a O    18.6475  -13.7326
            9   C1y C    23.3431  -14.9268
            10  O1a O    22.1313  -17.0299
            11  O1a O    24.5548  -12.8238
            12  N1a N    24.5548  -15.6317
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C00330                      Compound
NAME        Deoxyguanosine;
            2'-Deoxyguanosine
FORMULA     C10H13N5O4
MASS        267.0968
REMARK
REACTION    R01856 R01967 R01968 R01969
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.2.1         2.4.2.4         2.7.1.113       3.1.3.5
            3.1.5.1
DBLINKS     CAS: 961-07-9
            PubChem: 3624
            ChEBI: 17172
            PDB-CCD: GNG
            3DMET: B01219
            NIKKAJI: J13.863K
ATOM        19
            1   N4y N    25.1183  -21.8405
            2   C8y C    26.1851  -22.5926
            3   C1y C    23.8416  -22.2486
            4   C8x C    25.6022  -20.4415
            5   C8y C    27.4268  -21.6831
            6   N5x N    26.3191  -23.9975
            7   O2x O    22.6932  -21.4092
            8   C1x C    23.3985  -23.4962
            9   N5x N    27.0595  -20.4415
            10  C8y C    28.6919  -22.2252
            11  C8y C    27.6425  -24.5863
            12  C1y C    21.5914  -22.2019
            13  C1y C    22.0169  -23.4962
            14  N4x N    28.8550  -23.7118
            15  O5x O    29.7994  -21.4208
            16  N1a N    27.7766  -25.9562
            17  C1b C    20.2913  -21.7823
            18  O1a O    21.2474  -24.6680
            19  O1a O    19.2536  -22.7150
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  14 1
            21   12  13 1
///
ENTRY       C00331                      Compound
NAME        Indolepyruvate;
            Indolepyruvic acid;
            (Indol-3-yl)pyruvate;
            Indole-3-pyruvate;
            3-(Indol-3-yl)pyruvate
FORMULA     C11H9NO3
MASS        203.0582
REACTION    R00675 R00676 R00677 R00684 R01376 R01971 R01972 R01973
            R01974 R07161
PATHWAY     ko00380  Tryptophan metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.110       1.2.7.8         1.4.1.19        1.4.3.2
            2.1.1.47        2.6.1.27        2.6.1.28        4.1.1.43
            4.1.1.74
DBLINKS     CAS: 392-12-1
            PubChem: 3625
            ChEBI: 29750
            KNApSAcK: C00007571
            PDB-CCD: 3IO
            3DMET: B00089
            NIKKAJI: J39.033J
ATOM        15
            1   C8x C    15.8900  -16.5900
            2   C8x C    15.8900  -17.9900
            3   C8x C    17.1024  -18.6900
            4   C8y C    18.3149  -17.9900
            5   C8y C    18.3149  -16.5900
            6   C8x C    17.1024  -15.8900
            7   N4x N    19.6464  -18.4226
            8   C8x C    20.4693  -17.2900
            9   C8y C    19.6464  -16.1574
            10  C1b C    20.0775  -14.8306
            11  C5a C    21.4569  -14.5374
            12  O5a O    22.4195  -15.6069
            13  C6a C    21.8863  -13.2173
            14  O6a O    23.2757  -12.9222
            15  O6a O    20.9669  -12.1954
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 1
            15   13  14 1
            16   13  15 2
///
ENTRY       C00332                      Compound
NAME        Acetoacetyl-CoA;
            Acetoacetyl coenzyme A;
            3-Acetoacetyl-CoA
FORMULA     C25H40N7O18P3S
MASS        851.1363
REACTION    R00238 R00410 R01357 R01358 R01359 R01365 R01975 R01976
            R01977 R01978 R05129 R05576
PATHWAY     ko00071  Fatty acid metabolism
            ko00072  Synthesis and degradation of ketone bodies
            ko00280  Valine, leucine and isoleucine degradation
            ko00310  Lysine degradation
            ko00380  Tryptophan metabolism
            ko00620  Pyruvate metabolism
            ko00632  Benzoate degradation via CoA ligation
            ko00640  Propanoate metabolism
            ko00650  Butanoate metabolism
            ko00900  Terpenoid backbone biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.35        1.1.1.36        1.1.1.157       2.3.1.9
            2.3.3.10        2.8.3.5         2.8.3.8         2.8.3.9
            3.1.2.11        6.2.1.16
DBLINKS     CAS: 1420-36-6
            PubChem: 3626
            ChEBI: 15345
            LIPIDMAPS: LMFA07050030
            KNApSAcK: C00007269
            PDB-CCD: CAA
            3DMET: B04671
            NIKKAJI: J298.605A
ATOM        54
            1   N4y N     0.6207    2.7793
            2   C1y C     0.3069    1.4759
            3   C8y C    -0.6931    2.7793
            4   C8x C     0.6207    3.5379
            5   O2x O    -0.3103    1.9241
            6   C1y C     0.0828    0.7724
            7   C8y C    -0.6931    3.5379
            8   N5x N    -1.3483    2.3966
            9   N5x N    -0.0345    3.9207
            10  C1y C    -0.9207    1.4862
            11  C1y C    -0.6828    0.7724
            12  O1a O     0.5241    0.1655
            13  C8y C    -1.3483    3.9138
            14  C8x C    -2.0000    2.7793
            15  C1b C    -1.6241    1.7069
            16  O2b O    -1.0690    0.2345
            17  N5x N    -2.0000    3.5379
            18  N1a N    -1.3517    4.6621
            19  O2b O    -2.6517    1.2241
            20  P1b P    -1.8655    0.2379
            21  P1b P    -3.8483    1.2103
            22  O1c O    -1.8828    0.9517
            23  O1c O    -2.6000    0.2207
            24  O1c O    -1.8724   -0.5138
            25  O2c O    -3.8483   -0.3793
            26  O1c O    -3.8414    1.9690
            27  O1c O    -4.6000    1.2241
            28  P1b P    -3.8414   -1.9069
            29  O2b O    -3.0621   -1.8931
            30  O1c O    -3.8552   -2.7931
            31  O1c O    -4.5966   -1.8931
            32  C1b C    -2.4138   -1.5172
            33  C1d C    -1.7655   -1.8931
            34  C1c C    -0.8034   -1.5966
            35  C1a C    -1.7724   -2.5586
            36  C1a C    -1.7828   -1.1172
            37  C5a C    -0.1552   -1.9724
            38  O1a O    -0.8034   -0.8483
            39  N1b N     0.4966   -1.5966
            40  O5a O    -0.1552   -2.7207
            41  C1b C     1.1448   -1.9724
            42  C1b C     1.7931   -1.5966
            43  C5a C     2.4448   -1.9724
            44  N1b N     3.0931   -1.5966
            45  O5a O     2.4448   -2.7207
            46  C1b C     3.7448   -1.9724
            47  C1b C     4.3931   -1.5966
            48  S2a S     5.0414   -1.9724
            49  C5a C     5.6931   -1.5966
            50  C1b C     6.3414   -1.9724
            51  O5a O     5.6931   -0.8448
            52  C5a C     6.9897   -1.5966
            53  C1a C     7.6414   -1.9724
            54  O5a O     6.9897   -0.8448
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C00333                      Compound
NAME        D-Galacturonate;
            D-Galacturonic acid
FORMULA     C6H10O7
MASS        194.0427
REMARK
REACTION    R01980 R01981 R01982 R01983 R01984 R04320 R06201 R06249
            R07413 R07676
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
            ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
ENZYME      1.1.1.203       1.1.1.-         2.7.1.44        3.2.1.15
            3.2.1.67        4.2.2.6         5.3.1.12
DBLINKS     CAS: 685-73-4
            PubChem: 3627
            ChEBI: 12952 4153
            KNApSAcK: C00001120
            3DMET: B04672
            NIKKAJI: J82.118G
ATOM        13
            1   C1y C    25.0081  -18.3696
            2   C1y C    25.0081  -19.7686
            3   O2x O    26.2088  -17.6643
            4   C6a C    23.7956  -17.7343
            5   C1y C    26.2088  -20.4623
            6   O1a O    23.7956  -20.4623
            7   C1y C    27.4271  -18.3696
            8   O6a O    22.7289  -18.6436
            9   O6a O    23.7839  -16.2770
            10  C1y C    27.4271  -19.7686
            11  O1a O    26.2088  -21.8613
            12  O1a O    28.6337  -17.6643
            13  O1a O    28.6337  -20.4623
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Either
            12   10  13 1 #Down
            13    7  10 1
///
ENTRY       C00334                      Compound
NAME        4-Aminobutanoate;
            4-Aminobutanoic acid;
            4-Aminobutyrate;
            4-Aminobutyric acid;
            gamma-Aminobutyric acid;
            GABA
FORMULA     C4H9NO2
MASS        103.0633
REMARK      Same as: D00058
REACTION    R00261 R01648 R01986 R01987 R01989 R01990 R01991 R01992
            R02549 R07419 R08461
PATHWAY     ko00250  Alanine, aspartate and glutamate metabolism
            ko00330  Arginine and proline metabolism
            ko00410  beta-Alanine metabolism
            ko00650  Butanoate metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      1.2.1.3         1.2.1.19        1.2.1.-         2.1.4.1
            2.6.1.19        3.4.13.3        3.5.1.63        3.5.1.94
            3.5.3.7         4.1.1.15        6.3.2.11
DBLINKS     CAS: 56-12-2
            PubChem: 3628
            ChEBI: 16865
            LIPIDMAPS: LMFA01100039
            KNApSAcK: C00001337
            PDB-CCD: ABU
            3DMET: B00090
            NIKKAJI: J1.375G
ATOM        7
            1   C1b C    21.8376  -18.3787
            2   C6a C    23.0478  -17.6770
            3   C1b C    20.6274  -17.6770
            4   O6a O    24.2580  -18.3850
            5   O6a O    23.0478  -16.2803
            6   C1b C    19.4108  -18.3787
            7   N1a N    18.2006  -17.6770
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
///
ENTRY       C00335                      Compound
NAME        Collagen type IV
DBLINKS     PubChem: 3629
///
ENTRY       C00337                      Compound
NAME        (S)-Dihydroorotate;
            (S)-4,5-Dihydroorotate;
            L-Dihydroorotate;
            L-Dihydroorotic acid;
            Dihydro-L-orotic acid
FORMULA     C5H6N2O4
MASS        158.0328
REACTION    R01866 R01867 R01868 R01869 R01993
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.14        1.3.1.15        1.3.3.1         1.3.5.2
            3.5.2.3
DBLINKS     CAS: 5988-19-2
            PubChem: 3630
            ChEBI: 17025
            KNApSAcK: C00007302
            PDB-CCD: DOR
            3DMET: B01220
            NIKKAJI: J236.345C
ATOM        11
            1   C1y C     0.3828    0.2172
            2   C1x C    -0.3103    0.6379
            3   N1x N     0.3828   -0.6000
            4   C6a C     1.1138    0.6276
            5   C5x C    -1.0345    0.2379
            6   C5x C    -0.3379   -1.0069
            7   O6a O     1.8276    0.2034
            8   O6a O     1.1276    1.4483
            9   N1x N    -1.0483   -0.5828
            10  O5x O    -1.7483    0.6586
            11  O5x O    -0.3483   -1.8414
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6   9 1
///
ENTRY       C00338                      Compound
NAME        Lipopolysaccharide;
            LPS
REACTION    R01994 R01995 R01996 R01997 R04477 R06054
PATHWAY     ko01100  Metabolic pathways
            ko02010  ABC transporters
            ko04010  MAPK signaling pathway
            ko04810  Regulation of actin cytoskeleton
            ko05332  Graft-versus-host disease
ENZYME      2.4.1.44        2.4.1.56        2.4.1.58        2.4.1.73
            2.4.1.180       3.2.1.144
DBLINKS     PubChem: 3631
            ChEBI: 16412
///
ENTRY       C00339                      Compound
NAME        Long-chain alcohol
FORMULA     CH3OR
REACTION    R00041 R01998 R01999 R02042 R04311
ENZYME      1.1.1.192       1.1.3.20        2.3.1.75        2.5.1.26
            3.1.1.50
DBLINKS     PubChem: 3632
ATOM        3
            1   C1b C    22.1200  -15.8397
            2   O1a O    23.3312  -16.5419
            3   R   R    20.9088  -16.5419
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C00340                      Compound
NAME        Reduced rubredoxin
REACTION    R01347 R02000 R02002 R02281 R02879 R04102 R05489 R05490
            R05491 R05743
PATHWAY     ko00071  Fatty acid metabolism
ENZYME      1.14.15.2       1.14.15.3       1.14.15.-       1.15.1.2
            1.18.1.1        1.18.1.4
DBLINKS     PubChem: 3633
///
ENTRY       C00341                      Compound
NAME        Geranyl diphosphate
FORMULA     C10H20O7P2
MASS        314.0684
REMARK
REACTION    R01658 R02003 R02004 R02006 R02007 R02009 R02010 R02011
            R02012 R02013 R05765 R05766 R06120 R06421 R07631 R07632
            R08393 R08394 R08395 R08396 R08397 R08398 R08399 R08528
            R09040
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00900  Terpenoid backbone biosynthesis
            ko00902  Monoterpenoid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.1         2.5.1.10        2.5.1.68        2.5.1.-
            3.1.7.3         4.2.3.10        4.2.3.11        4.2.3.14
            4.2.3.15        4.2.3.16        4.2.3.20        4.2.3.25
            4.2.3.26        4.2.3.-         5.5.1.8
DBLINKS     PubChem: 3634
            ChEBI: 17211
            LipidBank: IIP0003
            KNApSAcK: C00000846
            PDB-CCD: GPP
            3DMET: B00091
            NIKKAJI: J1.452.575K J39.583H
ATOM        19
            1   O2b O    23.6242  -16.1996
            2   P1b P    25.0214  -16.1933
            3   C1b C    22.4073  -15.4979
            4   O2c O    26.4187  -16.1933
            5   O1c O    25.0149  -14.7897
            6   O1c O    25.0214  -17.5905
            7   C2b C    21.1968  -16.1996
            8   P1b P    27.8223  -16.1933
            9   C2c C    19.9799  -15.4979
            10  O1c O    29.2195  -16.1933
            11  O1c O    27.8223  -14.7897
            12  O1c O    27.8223  -17.5905
            13  C1b C    18.7694  -16.1996
            14  C1a C    19.9799  -14.1007
            15  C1b C    18.7694  -17.5969
            16  C2b C    17.5588  -18.2988
            17  C2c C    16.3420  -17.5969
            18  C1a C    15.1314  -18.2988
            19  C1a C    16.3420  -16.1996
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
///
ENTRY       C00342                      Compound
NAME        Thioredoxin;
            Reduced thioredoxin
FORMULA     C10H14N4O4S2R4
COMMENT     thioredoxin motif (CXXC)
REACTION    R02014 R02016 R02017 R02018 R02019 R02020 R02021 R02022
            R02023 R02024 R02025 R02026 R04120 R04294 R04315 R04859
            R07176 R07226 R07227 R07228 R07606 R07607 R07608
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      1.8.1.9         1.8.4.8         1.8.4.10        1.8.4.11
            1.8.4.12        1.8.4.13        1.8.4.14        1.17.4.1
            1.17.4.2        1.21.4.2        1.21.4.3        1.21.4.4
            2.5.1.47        2.5.1.49
DBLINKS     CAS: 52500-60-4
            PubChem: 3635
            ChEBI: 15967
ATOM        24
            1   R   R    32.7753  -23.1496
            2   N1b N    33.9341  -23.8187
            3   C1c C    35.0931  -23.1496
            4   C5a C    36.2519  -23.8187
            5   N1b N    37.4107  -23.1496
            6   C1c C    38.5695  -23.8187
            7   O5a O    36.2519  -25.1568
            8   C1b C    35.0931  -21.8115
            9   C5a C    38.5695  -25.1568
            10  N1b N    39.7283  -25.8259
            11  O5a O    37.4107  -25.8259
            12  C1c C    40.8871  -25.1568
            13  C5a C    40.8871  -23.8187
            14  R   R    42.0460  -25.8259
            15  N1b N    39.7283  -23.1496
            16  O5a O    42.0460  -23.1496
            17  C1c C    39.7283  -21.8115
            18  C5a C    40.8871  -21.1425
            19  O5a O    42.0460  -21.8115
            20  R   R    40.8871  -19.8044
            21  R   R    39.8620  -24.1650
            22  C1b C    38.5326  -21.1212
            23  S1a S    38.5326  -19.7405
            24  S1a S    36.0693  -20.8352
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     4   7 2
            7     3   8 1 #Up
            8     6   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   12  14 1 #Down
            14   13  15 1
            15   13  16 2
            16   15  17 1
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20    6  21 1 #Up
            21   17  22 1 #Up
            22   22  23 1
            23    8  24 1
///
ENTRY       C00343                      Compound
NAME        Thioredoxin disulfide;
            Oxidized thioredoxin;
            Thioredoxin sulfide
FORMULA     C10H12N4O4S2R4
REACTION    R02014 R02016 R02017 R02018 R02019 R02020 R02021 R02022
            R02023 R02024 R02025 R02026 R04120 R04294 R04315 R04859
            R07176 R07226 R07227 R07228 R07606 R07607 R07608
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      1.8.1.9         1.8.4.8         1.8.4.10        1.8.4.11
            1.8.4.12        1.8.4.13        1.8.4.14        1.17.4.1
            1.17.4.2        1.21.4.2        1.21.4.3        1.21.4.4
            2.5.1.47        2.5.1.49
DBLINKS     PubChem: 3636
            ChEBI: 18191
ATOM        24
            1   R   R    32.6652  -23.1180
            2   N1b N    33.8402  -23.7964
            3   C1y C    35.0153  -23.1180
            4   C5x C    36.1903  -23.7964
            5   N1x N    37.3653  -23.1180
            6   C1y C    38.5403  -23.7964
            7   O5x O    36.1903  -25.1532
            8   C1x C    35.0153  -21.7612
            9   C5x C    38.5403  -25.1532
            10  N1x N    39.7153  -25.8316
            11  O5x O    37.3653  -25.8316
            12  C1y C    40.8903  -25.1532
            13  C5x C    40.8903  -23.7964
            14  R   R    42.0654  -25.8316
            15  N1x N    39.7153  -23.1180
            16  O5x O    42.0654  -23.1180
            17  C1y C    39.7153  -21.7612
            18  C5a C    40.8903  -21.0828
            19  O5a O    42.0654  -21.7612
            20  R   R    40.8903  -19.7260
            21  R   R    39.8509  -24.1475
            22  C1x C    38.5029  -21.0612
            23  S3x S    38.5029  -19.6612
            24  S3x S    36.0052  -20.7712
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     4   7 2
            7     3   8 1 #Up
            8     6   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   12  14 1 #Down
            14   13  15 1
            15   13  16 2
            16   15  17 1
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20    6  21 1 #Up
            21   17  22 1 #Up
            22   22  23 1
            23    8  24 1
            24   24  23 1
///
ENTRY       C00344                      Compound
NAME        Phosphatidylglycerol;
            3-(3-sn-Phosphatidyl)glycerol;
            3(3-Phosphatidyl-)glycerol;
            PtdGro
FORMULA     C8H13O10PR2
REMARK
REACTION    R02027 R02029 R02030 R03039 R03771 R04511 R04684 R05081
            R07390 R09036
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.-         2.3.2.3         2.3.2.11        2.4.1.54 (C)
            2.7.8.20        2.7.8.-         3.1.3.27        3.1.4.3
DBLINKS     PubChem: 3637
            LIPIDMAPS: LMGP04010000
            NIKKAJI: J453.835H
ATOM        21
            1   P1b P    27.0542  -17.2115
            2   O2b O    25.6556  -17.2115
            3   O2b O    28.4529  -17.2115
            4   O1c O    27.0485  -18.6103
            5   O1c O    27.0485  -15.8129
            6   C1b C    24.2569  -17.2115
            7   C1b C    29.7874  -17.2115
            8   C1c C    24.2628  -15.8129
            9   C1c C    29.8516  -15.8129
            10  O7a O    22.8640  -15.8129
            11  C1b C    24.2569  -14.4142
            12  C1b C    29.8399  -14.4142
            13  O1a O    31.2503  -15.8129
            14  C7a C    21.4595  -15.8129
            15  O7a O    25.6556  -14.4142
            16  O1a O    31.2445  -14.4142
            17  O6a O    21.5237  -14.4142
            18  R   R    20.0608  -15.8129
            19  C7a C    27.0542  -14.4142
            20  O6a O    27.0485  -13.0097
            21  R   R    28.4529  -14.4142
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   19  20 2
            20   19  21 1
///
ENTRY       C00345                      Compound
NAME        6-Phospho-D-gluconate
FORMULA     C6H13O10P
MASS        276.0246
REACTION    R01528 R01737 R02032 R02034 R02035 R02036
PATHWAY     ko00030  Pentose phosphate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.43        1.1.1.44        2.7.1.12        3.1.1.31
            4.2.1.12
DBLINKS     PubChem: 3638
            ChEBI: 48928
            PDB-CCD: 6PG
            3DMET: B01221
            NIKKAJI: J1.343.743B
ATOM        17
            1   P1b P    25.7437  -14.7955
            2   O2b O    24.3467  -14.8019
            3   O1c O    27.1406  -14.7955
            4   O1c O    25.7437  -16.1989
            5   O1c O    25.7372  -13.3985
            6   C1b C    23.1364  -15.5036
            7   C1c C    23.1364  -16.9070
            8   C1c C    21.9197  -17.6023
            9   O1a O    24.3467  -17.6023
            10  C1c C    20.7093  -16.9070
            11  O1a O    21.9197  -19.0059
            12  C1c C    19.4990  -17.6023
            13  O1a O    20.7093  -15.5036
            14  C6a C    18.2823  -16.9070
            15  O1a O    19.4990  -19.0059
            16  O6a O    18.2886  -15.5036
            17  O6a O    17.0719  -17.6088
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 1 #Up
            11   10  12 1
            12   10  13 1 #Up
            13   12  14 1
            14   12  15 1 #Up
            15   14  16 1
            16   14  17 2
///
ENTRY       C00346                      Compound
NAME        Ethanolamine phosphate;
            O-Phosphorylethanolamine;
            Phosphoethanolamine;
            O-Phosphoethanolamine
FORMULA     C2H8NO4P
MASS        141.0191
REACTION    R00748 R01468 R02037 R02038 R02052 R02464 R02817 R06516
            R06870 R07380 R07381
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko00600  Sphingolipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.103       2.7.1.82        2.7.7.14        3.1.3.75
            3.1.4.3         3.1.4.13        3.1.4.-         4.1.2.27
            4.1.2.-         4.2.3.2
DBLINKS     CAS: 1071-23-4
            PubChem: 3639
            ChEBI: 17553
            PDB-CCD: OPE
            3DMET: B00092
            NIKKAJI: J12.176B
ATOM        8
            1   O2b O    22.5787  -16.1361
            2   P1b P    23.9761  -16.1996
            3   C1b C    21.3616  -16.9081
            4   O1c O    25.3734  -16.1996
            5   O1c O    24.0396  -14.7323
            6   O1c O    24.0396  -17.6736
            7   C1b C    20.1509  -16.2061
            8   N1a N    18.9402  -16.9081
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
///
ENTRY       C00347                      Compound
NAME        Long-chain carboxylate;
            Long-chain carboxylic acid
FORMULA     C3H5O2R
REACTION    R00390 R01998 R02039 R02040 R02041 R02042
ENZYME      1.1.1.192       1.2.1.48        3.1.1.50        3.5.1.55
            3.5.1.60        6.2.1.3
DBLINKS     PubChem: 3640
ATOM        6
            1   C1b C    28.7573  -21.2453
            2   C6a C    29.9638  -20.5458
            3   C1b C    27.5444  -20.5458
            4   O6a O    29.9638  -19.1468
            5   R   R    26.3379  -21.2453
            6   O6a O    31.1868  -21.2505
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     2   6 1
///
ENTRY       C00348                      Compound
NAME        all-trans-Undecaprenyl phosphate
FORMULA     C55H91O4P
MASS        846.6655
REMARK
DBLINKS     PubChem: 3641
            ChEBI: 16141
            LipidBank: IIP0063
            KNApSAcK: C00019557
            3DMET: B00093
            NIKKAJI: J2.313.901D
ATOM        60
            1   C1a C    19.8100  -22.5400
            2   C2c C    21.0224  -21.8400
            3   C2b C    22.2349  -22.5400
            4   C1b C    23.4473  -21.8400
            5   C1b C    24.6597  -22.5400
            6   C2c C    25.8722  -21.8400
            7   C2b C    27.0846  -22.5400
            8   C1a C    21.0224  -20.4402
            9   C1b C    28.3024  -21.8400
            10  O2b O    30.8449  -22.5400
            11  P1b P    32.2449  -22.5400
            12  O1c O    33.6449  -22.5400
            13  O1c O    32.2449  -21.1402
            14  O1c O    32.2449  -23.9398
            15  C1a C    25.8722  -20.4403
            16  C1b C    24.6597  -22.5400
            17  C2c C    25.8722  -21.8400
            18  C2b C    27.0846  -22.5400
            19  C1b C    28.3024  -21.8400
            20  C1a C    25.8722  -20.4403
            21  C1b C    24.6597  -22.5400
            22  C2c C    25.8722  -21.8400
            23  C2b C    27.0846  -22.5400
            24  C1b C    28.3024  -21.8400
            25  C1a C    25.8722  -20.4403
            26  C1b C    24.6597  -22.5400
            27  C2c C    25.8722  -21.8400
            28  C2b C    27.0846  -22.5400
            29  C1b C    28.3024  -21.8400
            30  C1a C    25.8722  -20.4403
            31  C1b C    24.6597  -22.5400
            32  C2c C    25.8722  -21.8400
            33  C2b C    27.0846  -22.5400
            34  C1b C    28.3024  -21.8400
            35  C1a C    25.8722  -20.4403
            36  C1b C    24.6597  -22.5400
            37  C2c C    25.8722  -21.8400
            38  C2b C    27.0846  -22.5400
            39  C1b C    28.3024  -21.8400
            40  C1a C    25.8722  -20.4403
            41  C1b C    24.6597  -22.5400
            42  C2c C    25.8722  -21.8400
            43  C2b C    27.0846  -22.5400
            44  C1b C    28.3024  -21.8400
            45  C1a C    25.8722  -20.4403
            46  C1b C    24.6597  -22.5400
            47  C2c C    25.8722  -21.8400
            48  C2b C    27.0846  -22.5400
            49  C1b C    28.3024  -21.8400
            50  C1a C    25.8722  -20.4403
            51  C1b C    24.6597  -22.5400
            52  C2c C    25.8722  -21.8400
            53  C2b C    27.0846  -22.5400
            54  C1b C    28.3024  -21.8400
            55  C1a C    25.8722  -20.4403
            56  C1b C    24.6597  -22.5400
            57  C2c C    25.8722  -21.8400
            58  C2b C    27.0846  -22.5400
            59  C1b C    28.3024  -21.8400
            60  C1a C    25.8722  -20.4403
BOND        59
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     2   8 1
            5    10  11 1
            6    11  12 1
            7    11  13 1
            8    11  14 2
            9     4   5 1
            10    5   6 1
            11    6   7 2
            12    7   9 1
            13    6  15 1
            14    9  16 1
            15   16  17 1
            16   17  18 2
            17   18  19 1
            18   17  20 1
            19   19  21 1
            20   21  22 1
            21   22  23 2
            22   23  24 1
            23   22  25 1
            24   24  26 1
            25   26  27 1
            26   27  28 2
            27   28  29 1
            28   27  30 1
            29   29  31 1
            30   31  32 1
            31   32  33 2
            32   33  34 1
            33   32  35 1
            34   34  36 1
            35   36  37 1
            36   37  38 2
            37   38  39 1
            38   37  40 1
            39   39  41 1
            40   41  42 1
            41   42  43 2
            42   43  44 1
            43   42  45 1
            44   44  46 1
            45   46  47 1
            46   47  48 2
            47   48  49 1
            48   47  50 1
            49   49  51 1
            50   51  52 1
            51   52  53 2
            52   53  54 1
            53   52  55 1
            54   54  56 1
            55   56  57 1
            56   57  58 2
            57   58  59 1
            58   57  60 1
            59   59  10 1
BRACKET     1    24.0800  -23.3800   24.0800  -21.4900
            1    28.7700  -21.4900   28.7700  -23.3800
            1  10
  ORIGINAL  1    5   6   7   9  15
  REPEAT    1   16  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31
            1   32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47
            1   48  49  50  51  52  53  54  55  56  57  58  59  60
///
ENTRY       C00349                      Compound
NAME        2-Methyl-3-oxopropanoate;
            3-Oxo-2-methylpropanoate;
            Methylmalonate semialdehyde
FORMULA     C4H6O3
MASS        102.0317
REACTION    R00922 R02047 R02050
ENZYME      1.1.1.31        1.2.1.27        2.6.1.40
DBLINKS     PubChem: 3642
            ChEBI: 16256
            NIKKAJI: J707.628B
ATOM        7
            1   C1c C    22.1537  -16.5424
            2   C6a C    20.9444  -15.8412
            3   C4a C    23.3629  -15.8412
            4   C1a C    22.1537  -17.9380
            5   O6a O    19.7288  -16.5424
            6   O6a O    20.9444  -14.4391
            7   O4a O    24.5785  -16.5424
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
///
ENTRY       C00350                      Compound
NAME        Phosphatidylethanolamine;
            (3-Phosphatidyl)ethanolamine;
            (3-Phosphatidyl)-ethanolamine;
            Cephalin;
            O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine;
            1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine
FORMULA     C7H12NO8PR2
REMARK
REACTION    R02051 R02052 R02053 R02054 R02055 R02056 R02057 R04480
            R04864 R05920 R05923 R05924 R07376 R08107
PATHWAY     ko00563  Glycosylphosphatidylinositol(GPI)-anchor biosynthesis
            ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
            ko04140  Regulation of autophagy
            ko05130  Pathogenic Escherichia coli infection
ENZYME      2.1.1.17        2.3.1.23        2.3.1.40        2.7.8.1
            2.7.-.-         3.1.1.4         3.1.1.32        3.1.4.3
            3.1.4.4         4.1.1.65
DBLINKS     PubChem: 3643
            ChEBI: 16038
            LIPIDMAPS: LMGP02010000
ATOM        19
            1   C1c C    24.0320  -15.8183
            2   C1b C    24.0437  -17.6595
            3   C1b C    24.0437  -14.0877
            4   O7a O    22.4646  -15.8473
            5   O2b O    25.3780  -17.6595
            6   O7a O    25.3780  -14.0877
            7   C7a C    21.1302  -15.8473
            8   P1b P    26.7064  -17.6595
            9   C7a C    26.7064  -14.0877
            10  O6a O    21.1245  -14.5072
            11  R   R    19.8017  -15.8473
            12  O2b O    28.0408  -17.6595
            13  O1c O    26.7707  -18.9996
            14  O1c O    26.7064  -16.2727
            15  O6a O    26.7707  -12.7534
            16  R   R    28.0408  -14.0877
            17  C1b C    29.1946  -16.9952
            18  C1b C    30.3541  -17.6595
            19  N1a N    31.5077  -16.9952
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   12  17 1
            17   17  18 1
            18   18  19 1
///
ENTRY       C00351                      Compound
NAME        5'-Phosphooligonucleotide
FORMULA     C10H19O14P3R2(C5H8O5PR)n
DBLINKS     PubChem: 3644
ATOM        41
            1   C1y C    35.7700  -28.7700
            2   C1x C    37.1700  -28.7700
            3   C1y C    37.5900  -27.4400
            4   O2x O    36.4700  -26.6000
            5   C1y C    35.3500  -27.4400
            6   R   R    38.9200  -27.0200
            7   O2b O    34.9300  -29.8900
            8   O1c O    36.3300  -31.2900
            9   P1b P    34.9300  -31.2900
            10  O1c O    33.5300  -31.2900
            11  O1c O    34.9300  -32.6900
            12  P1b P    21.7700  -17.7100
            13  O1c O    20.3700  -17.7100
            14  O1c O    21.7700  -16.3100
            15  O1c O    21.7700  -19.1100
            16  C1y C    30.5900  -22.8200
            17  C1y C    31.0100  -24.2200
            18  C1x C    32.4100  -24.2200
            19  C1y C    32.8300  -22.8900
            20  O2x O    31.7100  -22.1200
            21  R   R    34.1600  -22.4700
            22  O2b O    30.1700  -25.3400
            23  O2b O    32.5500  -26.7400
            24  P1b P    30.1700  -26.7400
            25  O1c O    28.7700  -26.7400
            26  O1c O    30.1700  -28.1400
            27  C1y C    26.3900  -19.4600
            28  C1x C    27.7900  -19.4600
            29  C1y C    28.2100  -18.1300
            30  O2x O    27.0900  -17.2900
            31  C1y C    25.9700  -18.1300
            32  R   R    29.5400  -17.7100
            33  O2b O    25.5500  -20.5800
            34  P1b P    25.5500  -21.9800
            35  O1c O    25.5500  -23.3800
            36  O1c O    24.1500  -21.9800
            37  O2b O    27.7200  -21.9800
            38  C1b C    29.1200  -21.9800
            39  C1b C    24.6370  -17.7020
            40  O2b O    23.2370  -17.7020
            41  C1b C    33.9500  -26.7400
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     1   7 1 #Down
            8     8   9 1
            9     9  10 2
            10    9   7 1
            11    9  11 1
            12   12  13 2
            13   12  14 1
            14   12  15 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   16  20 1
            20   19  21 1 #Up
            21   17  22 1 #Down
            22   23  24 1
            23   24  25 2
            24   24  22 1
            25   24  26 1
            26   27  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   27  31 1
            31   29  32 1 #Up
            32   27  33 1 #Down
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36   34  37 1
            37   37  38 1
            38   16  38 1 #Up
            39   31  39 1 #Up
            40   39  40 1
            41   12  40 1
            42   23  41 1
            43    5  41 1 #Up
BRACKET     1    26.7400  -22.6800   26.7400  -20.9300
            1    31.2200  -25.6200   31.2200  -27.5800
            1  n
  ORIGINAL  1   16  17  18  19  20  21  22  24  25  26  37  38
  REPEAT    1
///
ENTRY       C00352                      Compound
NAME        D-Glucosamine 6-phosphate;
            D-Glucosamine phosphate
FORMULA     C6H14NO8P
MASS        259.0457
REACTION    R00765 R00768 R01961 R01964 R01965 R02058 R02059 R02060
            R02631
PATHWAY     ko00250  Alanine, aspartate and glutamate metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.3.1.4         2.6.1.16        2.7.1.1         2.7.1.8
            2.7.1.69        3.5.1.25        3.5.99.6        5.4.2.10
DBLINKS     CAS: 3616-42-0
            PubChem: 3645
            ChEBI: 15873
            KNApSAcK: C00019580
            3DMET: B01222
            NIKKAJI: J79.822C
ATOM        16
            1   P1b P    26.1151  -19.2891
            2   O2b O    27.5006  -19.2891
            3   O1c O    24.7359  -19.2891
            4   O1c O    26.1151  -17.8342
            5   O1c O    26.1151  -20.7376
            6   C1b C    28.6955  -18.5965
            7   C1y C    29.8967  -19.2891
            8   C1y C    29.8967  -20.6873
            9   O2x O    31.0916  -18.5965
            10  C1y C    31.0916  -21.3928
            11  O1a O    28.6955  -21.3738
            12  C1y C    32.3055  -19.2891
            13  C1y C    32.3055  -20.6873
            14  O1a O    31.0916  -22.8476
            15  O1a O    33.5004  -18.5965
            16  N1a N    33.5004  -21.3738
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Either
            15   13  16 1 #Down
            16   12  13 1
///
ENTRY       C00353                      Compound
NAME        Geranylgeranyl diphosphate;
            Geranylgeranyl pyrophosphate;
            all-trans-Geranylgeranyl diphosphate;
            all-trans-Geranylgeranyl pyrophosphate
FORMULA     C20H36O7P2
MASS        450.1936
REMARK
REACTION    R02061 R02063 R02064 R02065 R02068 R04158 R04520 R06298
            R06305 R06312 R06321 R07475 R07916 R08754 R08992 R08993
            R09057 R09058 R09123
PATHWAY     ko00900  Terpenoid backbone biosynthesis
            ko00904  Diterpenoid biosynthesis
            ko00906  Carotenoid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.83        1.3.1.-         2.5.1.29        2.5.1.32
            2.5.1.41        2.5.1.42        2.5.1.-         3.1.7.4
            3.1.7.5         4.2.3.8         4.2.3.17        4.2.3.43
            5.5.1.12        5.5.1.13        5.5.1.14
DBLINKS     CAS: 6699-20-3
            PubChem: 3646
            ChEBI: 48861
            LipidBank: IIP0006
            KNApSAcK: C00000908
            PDB-CCD: GRG
            3DMET: B01223
            NIKKAJI: J39.582J
ATOM        29
            1   O2b O    36.9896  -24.9340
            2   P1b P    38.2959  -24.9280
            3   O2c O    39.6081  -24.9280
            4   O1c O    38.2959  -23.6157
            5   O1c O    38.3020  -26.2341
            6   P1b P    40.9143  -24.9280
            7   O1c O    42.2265  -24.9280
            8   O1c O    40.9143  -23.6157
            9   O1c O    40.9143  -26.2341
            10  C1a C    17.0894  -24.9923
            11  C2c C    18.3332  -24.2722
            12  C2b C    19.5770  -24.9849
            13  C1b C    20.8207  -24.2649
            14  C1b C    22.0645  -24.9776
            15  C2c C    23.3083  -24.2575
            16  C2b C    24.5520  -24.9704
            17  C1b C    25.7958  -24.2504
            18  C1b C    27.0395  -24.9631
            19  C2c C    28.2833  -24.2430
            20  C2b C    29.5271  -24.9558
            21  C1b C    30.7708  -24.2357
            22  C1b C    32.0146  -24.9486
            23  C2c C    33.2583  -24.2285
            24  C2b C    34.5021  -24.9413
            25  C1b C    35.7459  -24.2212
            26  C1a C    18.3259  -22.8320
            27  C1a C    23.3009  -22.8174
            28  C1a C    28.2760  -22.8029
            29  C1a C    33.2510  -22.7884
BOND        28
            1     6   7 1
            2    15  16 2
            3     6   8 1
            4    16  17 1
            5     6   9 2
            6    17  18 1
            7    18  19 1
            8     1   2 1
            9    19  20 2
            10   10  11 1
            11   20  21 1
            12    2   3 1
            13   21  22 1
            14   11  12 2
            15   22  23 1
            16    2   4 1
            17   23  24 2
            18   12  13 1
            19   24  25 1
            20   25   1 1
            21    2   5 2
            22   11  26 1
            23   13  14 1
            24   15  27 1
            25    3   6 1
            26   19  28 1
            27   14  15 1
            28   23  29 1
///
ENTRY       C00354                      Compound
NAME        D-Fructose 1,6-bisphosphate
FORMULA     C6H14O12P2
MASS        339.996
REACTION    R00756 R00762 R00764 R00767 R00769 R00770 R01068 R05805
            R09100
PATHWAY     ko00680  Methane metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko01100  Metabolic pathways
ENZYME      2.7.1.11        2.7.1.90        2.7.1.146       3.1.3.11
            4.1.2.13
DBLINKS     CAS: 488-69-7
            PubChem: 3647
            ChEBI: 16905
            KNApSAcK: C00007386
            PDB-CCD: AFP
            3DMET: B04673
            NIKKAJI: J15.941G
ATOM        20
            1   C1y C    27.9432  -16.6727
            2   C1y C    29.3443  -16.6727
            3   C1z C    29.7773  -15.3401
            4   O2x O    28.6438  -14.5165
            5   C1y C    27.5102  -15.3401
            6   O1a O    27.1195  -17.8063
            7   O1a O    30.1680  -17.8063
            8   C1b C    26.1895  -14.9109
            9   C1b C    31.1785  -15.3401
            10  O1a O    29.7773  -13.9389
            11  O2b O    25.1443  -15.8519
            12  O2b O    31.8753  -14.1333
            13  P1b P    33.2676  -14.1333
            14  P1b P    23.7431  -15.8519
            15  O1c O    22.3419  -15.8519
            16  O1c O    23.7431  -14.4308
            17  O1c O    23.7430  -17.2332
            18  O1c O    34.6688  -14.1333
            19  O1c O    33.2676  -15.5518
            20  O1c O    33.2676  -12.7494
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     2   7 1 #Up
            8     5   8 1 #Up
            9     3   9 1
            10    3  10 1
            11    8  11 1
            12    9  12 1
            13   12  13 1
            14   11  14 1
            15   14  15 2
            16   14  16 1
            17   14  17 1
            18   13  18 2
            19   13  19 1
            20   13  20 1
///
ENTRY       C00355                      Compound
NAME        3,4-Dihydroxy-L-phenylalanine;
            L-Dopa;
            3-Hydroxy-L-tyrosine;
            L-beta-(3,4-Dihydroxyphenyl)alanine;
            Levodopa;
            Dihydroxy-L-phenylalanine
FORMULA     C9H11NO4
MASS        197.0688
REMARK      Same as: D00059
REACTION    R00031 R00045 R00731 R01815 R02075 R02076 R02077 R02078
            R02080 R03672 R07212 R08443 R08827 R08836 R08846 R08920
PATHWAY     ko00350  Tyrosine metabolism
            ko00950  Isoquinoline alkaloid biosynthesis
            ko00965  Betalain biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko05012  Parkinson's disease
ENZYME      1.10.3.1        1.13.11.29      1.13.11.30      1.13.11.-
            1.13.12.15      1.14.16.2       1.14.18.1       2.6.1.49
            4.1.1.25        4.1.1.28        4.3.1.22
DBLINKS     CAS: 59-92-7
            PubChem: 3648
            ChEBI: 15765
            KNApSAcK: C00001357
            PDB-CCD: DAH
            3DMET: B01224
            NIKKAJI: J9.225H
ATOM        14
            1   C8y C    22.9600  -19.2500
            2   C8y C    22.9600  -20.6500
            3   C8x C    24.1500  -18.5500
            4   O1a O    21.7000  -18.5500
            5   C8x C    24.1500  -21.3500
            6   O1a O    21.7000  -21.3500
            7   C8y C    25.3400  -19.2500
            8   C8x C    25.3400  -20.6500
            9   C1b C    26.6000  -18.6200
            10  C1c C    27.7900  -19.2500
            11  C6a C    28.9800  -18.6200
            12  N1a N    27.7900  -20.6500
            13  O6a O    30.2400  -19.2500
            14  O6a O    28.9800  -17.2200
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   11  14 2
            14    7   8 2
///
ENTRY       C00356                      Compound
NAME        (S)-3-Hydroxy-3-methylglutaryl-CoA;
            Hydroxymethylglutaryl-CoA;
            Hydroxymethylglutaroyl coenzyme A;
            HMG-CoA;
            3-Hydroxy-3-methylglutaryl-CoA
FORMULA     C27H44N7O20P3S
MASS        911.1575
REACTION    R01360 R01978 R02081 R02082 R02083 R02084 R02085
PATHWAY     ko00072  Synthesis and degradation of ketone bodies
            ko00280  Valine, leucine and isoleucine degradation
            ko00650  Butanoate metabolism
            ko00900  Terpenoid backbone biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            map07024  Statins
ENZYME      1.1.1.34        1.1.1.88        2.3.3.10        2.8.3.13
            3.1.2.5         4.1.3.4         4.2.1.18
DBLINKS     CAS: 1553-55-5
            PubChem: 3649
            ChEBI: 15467
            KNApSAcK: C00007270
            PDB-CCD: HMG
            3DMET: B04674
ATOM        58
            1   N4y N     0.2103    2.8517
            2   C1y C    -0.0931    1.5828
            3   C8y C    -1.0690    2.8517
            4   C8x C     0.2138    3.5931
            5   O2x O    -0.6966    2.0207
            6   C1y C    -0.3138    0.8931
            7   C8y C    -1.0690    3.5931
            8   N5x N    -1.7103    2.4793
            9   N5x N    -0.4276    3.9655
            10  C1y C    -1.2931    1.5931
            11  C1y C    -1.0586    0.8931
            12  O1a O     0.1172    0.3034
            13  C8y C    -1.7103    3.9586
            14  C8x C    -2.3448    2.8517
            15  C1b C    -1.9793    1.8069
            16  O2b O    -1.4345    0.3690
            17  N5x N    -2.3448    3.5931
            18  N1a N    -1.7103    4.6897
            19  O2b O    -2.9793    1.3345
            20  P1b P    -2.2138    0.3759
            21  P1b P    -4.1448    1.3207
            22  O1c O    -2.2310    1.1000
            23  O1c O    -2.9310    0.3552
            24  O1c O    -2.2207   -0.3621
            25  O2c O    -4.1483   -0.2276
            26  O1c O    -4.1586    2.0379
            27  O1c O    -4.8828    1.3345
            28  P1b P    -4.1414   -1.7207
            29  O2b O    -3.3793   -1.7035
            30  O1c O    -4.1552   -2.5862
            31  O1c O    -4.8793   -1.7069
            32  C1b C    -2.7483   -1.3414
            33  C1d C    -2.1138   -1.7069
            34  C1c C    -1.4828   -1.3414
            35  C1a C    -2.1034   -2.4414
            36  C1a C    -2.1448   -0.9172
            37  C5a C    -0.8483   -1.7069
            38  O1a O    -1.4828   -0.6069
            39  N1b N    -0.2138   -1.3414
            40  O5a O    -0.8483   -2.4379
            41  C1b C     0.4207   -1.7069
            42  C1b C     1.0552   -1.3414
            43  C5a C     1.6862   -1.7069
            44  N1b N     2.3207   -1.3414
            45  O5a O     1.6862   -2.4379
            46  C1b C     2.9552   -1.7069
            47  C1b C     3.5897   -1.3414
            48  S2a S     4.2241   -1.7069
            49  C5a C     4.8552   -1.3379
            50  C1b C     5.4897   -1.7069
            51  O5a O     4.8552   -0.6069
            52  C1d C     6.1241   -1.3379
            53  C1b C     6.7586   -1.7069
            54  C1a C     6.7276   -0.9793
            55  O1a O     6.1241   -0.6069
            56  C6a C     6.7586   -2.4379
            57  O6a O     6.1241   -2.8000
            58  O6a O     7.3931   -2.8000
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54   52  55 1 #Up
            55   53  56 1
            56   56  57 1
            57   56  58 2
            58    7   9 1
            59   10  11 1
            60   14  17 1
///
ENTRY       C00357                      Compound
NAME        N-Acetyl-D-glucosamine 6-phosphate
FORMULA     C8H16NO9P
MASS        301.0563
REACTION    R01201 R02058 R02059 R02087 R05199 R08193 R08555
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.3.1.4         2.7.1.59        2.7.1.69        3.5.1.25
            3.5.99.6 (E)    4.2.-.-         5.1.3.9         5.4.2.3
DBLINKS     PubChem: 3650
            ChEBI: 15784
            KNApSAcK: C00019661
            3DMET: B01225
            NIKKAJI: J1.734.828K
ATOM        19
            1   C1y C    29.6943  -21.3094
            2   C1y C    28.4736  -22.0102
            3   C1y C    29.6943  -19.9076
            4   N1b N    30.9090  -22.0102
            5   C1y C    27.2704  -21.3094
            6   O1a O    28.4736  -23.4003
            7   O2x O    28.4736  -19.2068
            8   O1a O    30.9090  -19.2068
            9   C5a C    30.9090  -23.4003
            10  C1y C    27.2704  -19.9076
            11  O1a O    26.0673  -22.0102
            12  C1a C    32.1180  -24.1012
            13  O5a O    29.7000  -24.1012
            14  C1b C    26.0673  -19.2068
            15  O2b O    24.9927  -20.1063
            16  P1b P    23.5909  -20.1004
            17  O1c O    22.1951  -20.1004
            18  O1c O    23.5968  -18.7103
            19  O1c O    23.6202  -21.5429
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Either
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7  10 1
///
ENTRY       C00360                      Compound
NAME        dAMP;
            2'-Deoxyadenosine 5'-phosphate;
            2'-Deoxyadenosine 5'-monophosphate;
            Deoxyadenylic acid;
            Deoxyadenosine monophosphate
FORMULA     C10H14N5O6P
MASS        331.0682
REMARK
REACTION    R01547 R02088 R02089
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.1.76        2.7.4.3         2.7.4.11        3.1.3.5
DBLINKS     CAS: 653-63-4
            PubChem: 3651
            ChEBI: 17713
            PDB-CCD: D5M DA
            3DMET: B01226
            NIKKAJI: J205.943F
ATOM        22
            1   N4y N    31.6428  -23.7288
            2   C8y C    32.7064  -24.4651
            3   C1y C    30.3515  -24.1436
            4   C8x C    32.1221  -22.3322
            5   C8y C    33.9394  -23.5593
            6   N5x N    32.8408  -25.8850
            7   O2x O    29.2178  -23.2963
            8   C1x C    29.9248  -25.3943
            9   N5x N    33.5654  -22.3439
            10  C8y C    35.1958  -24.1145
            11  C8x C    34.1673  -26.4753
            12  C1y C    28.1133  -24.0853
            13  C1y C    28.5457  -25.3943
            14  N5x N    35.3594  -25.5988
            15  N1a N    36.3002  -23.2905
            16  C1b C    26.7927  -23.6586
            17  O1a O    28.0957  -26.7149
            18  O2b O    25.7525  -24.5937
            19  P1b P    24.3558  -24.5937
            20  O1c O    24.3500  -25.9960
            21  O1c O    22.9592  -24.5937
            22  O1c O    24.3500  -23.1970
BOND        24
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    5   9 1
            23   11  14 1
            24   12  13 1
///
ENTRY       C00361                      Compound
NAME        dGDP;
            2'-Deoxyguanosine 5'-diphosphate
FORMULA     C10H15N5O10P2
MASS        427.0294
REMARK
REACTION    R01857 R01858 R01880 R02019 R02090 R02091
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      1.17.4.1        2.7.1.40        2.7.1.48        2.7.4.6
            2.7.4.8         2.7.4.12
DBLINKS     PubChem: 3652
            ChEBI: 28862
            KNApSAcK: C00019355
            PDB-CCD: DGI
            3DMET: B01227
            NIKKAJI: J366.498H
ATOM        27
            1   C8y C    30.9856  -19.2791
            2   N4y N    29.9285  -18.5373
            3   C8y C    32.2180  -18.3680
            4   N5x N    31.1199  -20.7042
            5   C1y C    28.6377  -18.9577
            6   C8x C    30.3956  -17.1413
            7   N5x N    31.8442  -17.1530
            8   C8y C    33.4678  -18.9286
            9   C8y C    32.4458  -21.2823
            10  O2x O    27.4988  -18.1051
            11  C1x C    28.2054  -20.2135
            12  N4x N    33.6314  -20.4120
            13  O5x O    34.5776  -18.0992
            14  N1a N    32.5976  -22.6666
            15  C1y C    26.3949  -18.8993
            16  C1y C    26.8270  -20.2135
            17  C1b C    25.0749  -18.4672
            18  O1a O    26.3773  -21.5277
            19  O2b O    24.0294  -19.4017
            20  P1b P    22.6335  -19.4017
            21  O2c O    21.2375  -19.4017
            22  O1c O    22.6276  -20.7975
            23  O1c O    22.6276  -17.9999
            24  P1b P    19.8417  -19.3900
            25  O1c O    19.8300  -20.7918
            26  O1c O    18.4399  -19.3900
            27  O1c O    19.8300  -17.9942
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   15  17 1 #Up
            17   16  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27    6   7 2
            28    9  12 1
            29   15  16 1
///
ENTRY       C00362                      Compound
NAME        dGMP;
            2'-Deoxyguanosine 5'-monophosphate;
            2'-Deoxyguanosine 5'-phosphate;
            Deoxyguanylic acid;
            Deoxyguanosine monophosphate
FORMULA     C10H14N5O7P
MASS        347.0631
REMARK
REACTION    R01855 R01967 R01968 R02090
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.1.113       2.7.4.8         2.7.4.12        3.1.3.5
            3.6.1.19
DBLINKS     CAS: 902-04-5
            PubChem: 3653
            ChEBI: 16192
            KNApSAcK: C00019356
            PDB-CCD: DG DGP
            3DMET: B01228
            NIKKAJI: J195.198J
ATOM        23
            1   C8y C    29.5740  -19.2847
            2   N4y N    28.5162  -18.5367
            3   C8y C    30.8190  -18.3672
            4   N5x N    29.7144  -20.7052
            5   C1y C    27.2303  -18.9634
            6   C8x C    28.9954  -17.1397
            7   N5x N    30.4449  -17.1514
            8   C8y C    32.0698  -18.9283
            9   C8y C    31.0353  -21.2837
            10  O2x O    26.0904  -18.1042
            11  C1x C    26.7918  -20.2141
            12  N4x N    32.2335  -20.4128
            13  O5x O    33.1746  -18.0982
            14  N1a N    31.1872  -22.6690
            15  C1y C    24.9917  -18.9049
            16  C1y C    25.4124  -20.2141
            17  C1b C    23.6649  -18.4666
            18  O1a O    24.9741  -21.5293
            19  O2b O    22.6245  -19.4017
            20  P1b P    21.2334  -19.4017
            21  O1c O    21.2276  -20.7928
            22  O1c O    19.8423  -19.4017
            23  O1c O    21.2276  -18.0106
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   15  17 1 #Up
            17   16  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    6   7 2
            24    9  12 1
            25   15  16 1
///
ENTRY       C00363                      Compound
NAME        dTDP;
            Deoxythymidine 5'-diphosphate
FORMULA     C10H16N2O11P2
MASS        402.0229
REMARK
REACTION    R02092 R02093 R02094 R02095 R02096 R02097 R04222 R05530
            R05531 R06450 R06451 R06452 R06455 R06457 R06460 R06461
            R06484 R06485 R06486 R06487 R06488 R06489 R06490 R06491
            R06492 R06493 R06494 R06495 R06496 R06497 R06498 R06499
            R06506 R06659 R06660 R06662 R06664 R06666 R06667 R06668
            R06684 R06716 R06717 R06718 R06720 R06767 R06770 R06773
            R08857
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.1.-         2.4.2.27        2.4.2.-         2.7.1.48
            2.7.4.6         2.7.4.9         2.7.4.12        3.6.1.5
            3.6.1.39
DBLINKS     CAS: 491-97-4
            PubChem: 3654
            ChEBI: 18075
            KNApSAcK: C00019696
            PDB-CCD: TYD
            3DMET: B01229
            NIKKAJI: J247.693B
ATOM        25
            1   C1y C    28.8755  -20.4400
            2   N4y N    30.2115  -19.9965
            3   O2x O    27.7844  -19.6348
            4   C1x C    28.4613  -21.8053
            5   C8y C    31.2617  -20.9302
            6   C8x C    30.5034  -18.6312
            7   C1y C    26.6408  -20.4691
            8   C1y C    27.0609  -21.8053
            9   N4x N    32.6037  -20.4925
            10  O5x O    30.9876  -22.3012
            11  C8y C    31.8277  -18.1820
            12  C1b C    25.3105  -20.0375
            13  O1a O    26.2323  -22.9313
            14  C8y C    32.8896  -19.1155
            15  C1a C    32.1020  -16.8109
            16  O2b O    24.2720  -20.9710
            17  O5x O    34.2199  -18.6838
            18  P1b P    22.8776  -20.9710
            19  O2c O    21.4772  -20.9710
            20  O1c O    22.8659  -22.3713
            21  O1c O    22.8659  -19.5766
            22  P1b P    20.0827  -20.9650
            23  O1c O    20.0769  -22.3654
            24  O1c O    18.6883  -20.9650
            25  O1c O    20.0769  -19.5706
BOND        26
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25    7   8 1
            26   11  14 1
///
ENTRY       C00364                      Compound
NAME        dTMP;
            Thymidine 5'-phosphate;
            Deoxythymidine 5'-phosphate;
            Thymidylic acid;
            5'-Thymidylic acid;
            Thymidine monophosphate;
            Deoxythymidylic acid;
            Thymidylate
FORMULA     C10H15N2O8P
MASS        322.0566
REMARK
REACTION    R01567 R01568 R01569 R01571 R02092 R02094 R02101 R06613
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.45        2.1.1.148       2.7.1.21        2.7.1.114
            2.7.1.118       2.7.4.9         2.7.4.12        3.1.3.5
            3.1.3.35        3.6.1.5
DBLINKS     CAS: 365-07-1
            PubChem: 3655
            ChEBI: 17013
            KNApSAcK: C00019637
            PDB-CCD: DT TMP
            3DMET: B01230
            NIKKAJI: J150.344H
ATOM        21
            1   C1y C    27.4571  -20.4691
            2   N4y N    28.7924  -20.0261
            3   O2x O    26.3668  -19.6646
            4   C1x C    27.0432  -21.8394
            5   C8y C    29.8419  -20.9589
            6   C8x C    29.0839  -18.6617
            7   C1y C    25.2240  -20.5041
            8   C1y C    25.6438  -21.8394
            9   N4x N    31.1830  -20.5217
            10  O5x O    29.5678  -22.3291
            11  C8y C    30.4075  -18.2126
            12  C1b C    23.8946  -20.0668
            13  O1a O    24.8159  -22.9587
            14  C8y C    31.4628  -19.1456
            15  C1a C    30.6815  -16.8482
            16  O2b O    22.8567  -21.0056
            17  O5x O    32.7981  -18.7141
            18  P1b P    21.4633  -21.0056
            19  O1c O    21.4516  -22.3991
            20  O1c O    20.0639  -21.0056
            21  O1c O    21.4516  -19.6062
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    7   8 1
            22   11  14 1
///
ENTRY       C00365                      Compound
NAME        dUMP;
            Deoxyuridylic acid;
            Deoxyuridine monophosphate;
            Deoxyuridine 5'-phosphate;
            2'-Deoxyuridine 5'-phosphate
FORMULA     C9H13N2O8P
MASS        308.041
REMARK
REACTION    R01663 R02098 R02099 R02100 R02101 R02102 R06613 R07307
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.45        2.1.1.148       2.7.1.21        2.7.4.4
            2.7.4.9         3.1.3.5         3.5.4.12        3.5.4.30
            3.6.1.19        3.6.1.23
DBLINKS     CAS: 964-26-1
            PubChem: 3656
            ChEBI: 17622
            KNApSAcK: C00019282
            PDB-CCD: DU UMP
            3DMET: B01231
            NIKKAJI: J298.569A
ATOM        20
            1   N4y N    28.8395  -19.3493
            2   C1y C    27.4981  -19.7926
            3   C8y C    29.8893  -20.2824
            4   C8x C    29.1313  -17.9845
            5   O2x O    26.4075  -18.9876
            6   C1x C    27.0900  -21.1631
            7   N4x N    31.2250  -19.8450
            8   O5x O    29.6094  -21.6530
            9   C8x C    30.4551  -17.5354
            10  C1y C    25.2703  -19.8276
            11  C1y C    25.6902  -21.1631
            12  C8y C    31.5109  -18.4686
            13  C1b C    23.9346  -19.3959
            14  O1a O    24.8562  -22.2829
            15  O5x O    32.8406  -18.0369
            16  O2b O    22.9490  -20.3700
            17  P1b P    21.5493  -20.3700
            18  O1c O    21.5434  -21.7638
            19  O1c O    20.1554  -20.3700
            20  O1c O    21.5434  -18.9702
BOND        21
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1 #Up
            13   11  14 1 #Down
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20    9  12 1
            21   10  11 1
///
ENTRY       C00366                      Compound
NAME        Urate;
            Uric acid
FORMULA     C5H4N4O3
MASS        168.0283
REACTION    R02103 R02106 R02107 R02646
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      1.7.3.3         1.17.1.4        1.17.3.2        2.4.2.16
DBLINKS     CAS: 69-93-2
            PubChem: 3657
            ChEBI: 17775
            KNApSAcK: C00007301
            PDB-CCD: URC
            3DMET: B00094
            NIKKAJI: J2.372H
ATOM        12
            1   C8y C    24.1500  -16.1000
            2   C8y C    24.1500  -17.5000
            3   C8y C    25.4100  -15.4000
            4   N4x N    22.8900  -15.6800
            5   N4x N    25.4100  -18.2000
            6   N4x N    22.8900  -17.9200
            7   N4x N    26.6000  -16.1000
            8   O5x O    25.4100  -14.0000
            9   C8y C    22.0500  -16.8000
            10  C8y C    26.6000  -17.4300
            11  O5x O    27.8600  -18.1300
            12  O5x O    20.6500  -16.8000
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10   10  11 2
            11    6   9 1
            12    7  10 1
            13    9  12 2
///
ENTRY       C00367                      Compound
NAME        Casein
DBLINKS     CAS: 9000-71-9
            PubChem: 3658
            NIKKAJI: J1.305F
///
ENTRY       C00369                      Compound
NAME        Starch
FORMULA     (C12H20O10)n
REMARK      Same as: D00084 D06507 G10545
REACTION    R01790 R02108 R02109 R02110 R02111 R02112
PATHWAY     ko00500  Starch and sucrose metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko01100  Metabolic pathways
            ko04910  Insulin signaling pathway
ENZYME      2.4.1.1         2.4.1.18        3.2.1.1         3.2.1.2
            3.2.1.3         3.2.1.33
DBLINKS     CAS: 9005-25-8
            PubChem: 3659
            ChEBI: 28017
            NIKKAJI: J203.726B J203.727K J203.739D J203.741F
ATOM        24
            1   C1y C    33.7400  -14.4900
            2   C1y C    33.7400  -15.8900
            3   C1y C    34.9524  -16.5900
            4   C1y C    36.1649  -15.8900
            5   C1y C    36.1649  -14.4900
            6   O2x O    34.9524  -13.7900
            7   C1b C    32.5276  -13.7900
            8   O1a O    34.9524  -17.9898
            9   O1a O    37.3960  -13.7790
            10  O1a O    37.3960  -16.6010
            11  O2a O    32.5276  -16.5900
            12  C1y C    31.3151  -17.2900
            13  O2x O    30.0840  -16.5790
            14  C1y C    28.8715  -17.2788
            15  C1x C    28.8713  -18.6788
            16  C1y C    30.1024  -19.3898
            17  C1y C    31.3149  -18.6900
            18  C1b C    27.6408  -16.5676
            19  O1a O    30.1022  -20.7900
            20  O1a O    32.5084  -19.3795
            21  O1a O    26.4254  -17.2685
            22  Z   *    39.9160  -13.7790
            23  O1a O    31.3321  -14.4804
            24  Z   *    24.2005  -20.6551
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     5   9 1 #Down
            10    4  10 1 #Down
            11    2  11 1 #Down
            12   12  11 1 #Down
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   14  18 1 #Up
            20   16  19 1 #Up
            21   17  20 1 #Down
            22   18  21 1
            23    9  22 1
            24    7  23 1
            25   15  24 1 #Down
BRACKET     1    25.4100  -21.2100   25.4100  -13.1600
            1    38.6400  -13.1600   38.6400  -21.2100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  23
  REPEAT    1
///
ENTRY       C00370                      Compound
NAME        Sterol
FORMULA     C17H28O
MASS        248.214
REACTION    R02113 R02114 R02115 R02116 R02693
ENZYME      2.3.1.43        2.3.1.73        2.4.1.173       3.1.1.13
DBLINKS     PubChem: 3660
            ChEBI: 15889
            NIKKAJI: J2.729.444H
ATOM        18
            1   C1y C    22.2478  -15.8420
            2   C1y C    23.4694  -16.5382
            3   C1y C    21.0450  -16.5509
            4   C1x C    22.2351  -14.4303
            5   C1y C    24.6848  -15.8293
            6   C1x C    23.4756  -17.9434
            7   C1y C    21.0450  -17.9372
            8   C1x C    19.8361  -15.8609
            9   C1x C    23.4567  -13.7214
            10  C1y C    24.6910  -14.4177
            11  C1x C    26.0267  -16.2598
            12  C1x C    22.2604  -18.6397
            13  C1x C    19.8361  -18.6461
            14  C1x C    18.6460  -16.5509
            15  C1x C    26.0393  -13.9872
            16  C1x C    26.8496  -15.1393
            17  C1y C    18.6460  -17.9372
            18  O1a O    17.4497  -18.6208
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18    7  12 1
            19    9  10 1
            20   14  17 1
            21   15  16 1
///
ENTRY       C00371                      Compound
NAME        Zeatin;
            N6-(4-Hydroxyisopentenyl)adenine;
            (E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol;
            trans-Zeatin
FORMULA     C10H13N5O
MASS        219.112
REACTION    R02118 R02119 R03133 R05702 R08068 R08073 R08075
PATHWAY     ko00908  Zeatin biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.69        2.4.1.203       2.4.1.-         2.4.2.40
            2.5.1.50
DBLINKS     CAS: 1637-39-4
            PubChem: 3661
            ChEBI: 16522
            KNApSAcK: C00000091
            PDB-CCD: ZEA
            3DMET: B01232
            NIKKAJI: J7.540J
ATOM        16
            1   C8y C    24.7800  -18.3400
            2   C8y C    24.7800  -19.7400
            3   C8y C    25.9700  -17.7100
            4   N5x N    25.9700  -20.3700
            5   N5x N    27.0900  -18.3400
            6   N1b N    25.9700  -16.3800
            7   C8x C    27.0900  -19.7400
            8   N5x N    23.4485  -17.9074
            9   C8x C    22.6256  -19.0400
            10  N4x N    23.4485  -20.1726
            11  C1b C    27.1824  -15.6800
            12  C2b C    28.3779  -16.3704
            13  C2c C    29.5653  -15.6849
            14  C1b C    30.7565  -16.3729
            15  C1a C    29.5655  -14.2802
            16  O1a O    31.9460  -15.6862
BOND        17
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     3   6 1
            6     4   7 2
            7     5   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    6  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   13  15 1
            17   14  16 1
///
ENTRY       C00372                      Compound
NAME        Dextran;
            1,6-alpha-D-Glucan;
            (1,6-alpha-D-Glucosyl)n;
            (1,6-alpha-D-Glucosyl)n+1;
            (1,6-alpha-D-Glucosyl)m;
            (1,6-alpha-D-Glucosyl)m+1;
            Dextran 40;
            Dextran 70;
            Dextran 75
FORMULA     (C12H20O10)n
REMARK      Same as: D00060 D06539 D06540 D06541 G10502
REACTION    R02120 R02121
ENZYME      2.4.1.2         2.4.1.5         2.4.1.125
DBLINKS     CAS: 9004-54-0
            PubChem: 3662
            ChEBI: 18269
            NIKKAJI: J946F
ATOM        24
            1   C1y C    31.4984  -26.0963
            2   C1y C    31.4984  -27.4394
            3   C1y C    32.6401  -28.1110
            4   C1y C    33.8489  -27.4394
            5   C1y C    33.8489  -26.0963
            6   O2x O    32.6401  -25.4247
            7   C1b C    30.3567  -25.4247
            8   O1a O    32.6401  -29.4542
            9   O1a O    30.3567  -28.1110
            10  O1a O    34.9906  -28.1110
            11  O2a O    34.9906  -25.4247
            12  C1b C    36.1323  -26.0963
            13  C1y C    37.2740  -25.4247
            14  O1a O    29.2150  -26.0963
            15  O2x O    38.4157  -26.0963
            16  C1x C    39.6245  -25.4247
            17  C1y C    39.6245  -24.0815
            18  C1y C    38.4828  -23.4099
            19  C1y C    37.2740  -24.0815
            20  O1a O    38.4993  -22.0669
            21  O1a O    36.1164  -23.4003
            22  O1a O    40.7905  -23.4146
            23  Z   *    27.4419  -26.1058
            24  Z   *    43.1314  -26.9688
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1 #Down
            12   11  12 1
            13   13  12 1 #Down
            14    7  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   13  19 1
            21   18  20 1 #Down
            22   19  21 1 #Up
            23   17  22 1 #Up
            24   14  23 1
            25   16  24 1
BRACKET     1    28.4200  -29.6800   28.4200  -21.2800
            1    41.7200  -21.2800   41.7200  -29.6800
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22
  REPEAT    1
///
ENTRY       C00373                      Compound
NAME        Elastin
FORMULA     C27H48N6O6
MASS        552.3635
DBLINKS     CAS: 9007-58-3
            PubChem: 3663
ATOM        39
            1   C1a C    15.4460  -19.4994
            2   C5a C    16.6605  -20.2005
            3   N1b N    17.8749  -19.4994
            4   C1c C    19.0893  -20.2005
            5   C5a C    20.3038  -19.4994
            6   N1b N    21.5182  -20.2005
            7   C1c C    22.7325  -19.4994
            8   C5a C    23.9470  -20.2005
            9   N1b N    25.1614  -19.4994
            10  C1b C    26.3759  -20.2005
            11  C5a C    27.5903  -19.4994
            12  N1b N    28.8047  -20.2005
            13  C1c C    30.0191  -19.4994
            14  C5a C    31.2335  -20.2005
            15  O5a O    16.6605  -21.6026
            16  C1b C    19.0893  -21.6027
            17  O5a O    20.3038  -18.0974
            18  C1c C    20.2889  -22.2954
            19  C1a C    21.4790  -21.6081
            20  C1a C    20.2890  -23.7060
            21  C1c C    22.7325  -18.0972
            22  C1a C    21.5053  -17.3886
            23  C1b C    23.9342  -17.4034
            24  C1a C    23.9342  -16.0011
            25  O5a O    23.9470  -21.6025
            26  O5a O    27.5903  -18.0975
            27  N1y N    32.4138  -19.4994
            28  C1c C    30.0191  -18.0971
            29  C1a C    31.2247  -17.4010
            30  C1a C    28.7959  -17.3909
            31  C1y C    33.8160  -19.4994
            32  C1x C    34.2493  -18.1657
            33  C1x C    33.1149  -17.3415
            34  C1x C    31.9804  -18.1657
            35  C5a C    35.0080  -20.2005
            36  N1b N    36.2225  -19.4994
            37  C1a C    37.4369  -20.2005
            38  O5a O    35.0024  -21.6027
            39  O5a O    31.2427  -21.6298
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1 #Up
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   13  12 1 #Up
            13   13  14 1
            14    2  15 2
            15    4  16 1 #Down
            16    5  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20    7  21 1
            21   21  22 1 #Up
            22   21  23 1
            23   23  24 1
            24    8  25 2
            25   11  26 2
            26   14  27 1
            27   13  28 1
            28   28  29 1
            29   28  30 1
            30   27  31 1
            31   31  32 1 #Up
            32   32  33 1
            33   33  34 1
            34   27  34 1
            35   31  35 1
            36   35  36 1
            37   36  37 1
            38   35  38 2
            39   14  39 2
///
ENTRY       C00374                      Compound
NAME        Heparin;
            Enoxaparin;
            Bemiparin
FORMULA     (C26H40N2O36S5)n
REMARK      Same as: D07510
PATHWAY     ko04664  Fc epsilon RI signaling pathway
DBLINKS     CAS: 9005-49-6
            PubChem: 3664
            ChEBI: 28304
            NIKKAJI: J293.322E
ATOM        71
            1   C1y C    20.4913  -17.7526
            2   C1y C    21.6340  -18.4126
            3   C1y C    20.4913  -16.4396
            4   O2a O    18.8663  -18.7034
            5   C1y C    22.7624  -17.7526
            6   O2a O    21.6340  -19.7255
            7   O2x O    21.6340  -15.7868
            8   C1b C    19.3487  -15.7868
            9   C1y C    17.2411  -19.6333
            10  C1y C    22.7624  -16.4396
            11  N1b N    23.8348  -18.9726
            12  O1a O    18.2133  -16.4396
            13  C1y C    17.2411  -20.9461
            14  O2x O    16.1057  -18.9802
            15  O2a O    24.3874  -15.5100
            16  S4a S    25.7778  -18.9654
            17  C1y C    16.1057  -21.6061
            18  O2a O    18.7337  -22.5161
            19  C1y C    14.9630  -19.6333
            20  C1y C    26.0126  -14.5662
            21  O1d O    25.7706  -20.2783
            22  O1d O    25.7706  -17.6526
            23  O1d O    27.0976  -18.9654
            24  C1y C    14.9630  -20.9461
            25  O1a O    16.1057  -22.9189
            26  C6a C    13.8276  -18.9802
            27  C1y C    26.0126  -13.2534
            28  C1y C    27.1550  -15.2262
            29  O1a O    13.8204  -21.5989
            30  O6a O    12.6920  -19.6333
            31  O6a O    13.8276  -17.6674
            32  O2x O    27.1550  -12.6003
            33  C6a C    24.8770  -12.6003
            34  C1y C    28.2907  -14.5662
            35  O1a O    27.1550  -16.5462
            36  Z   *    11.0032  -21.5847
            37  C1y C    28.2907  -13.2534
            38  O6a O    23.7346  -13.2534
            39  O6a O    24.8770  -11.2875
            40  O2a O    30.7561  -15.9962
            41  O2a O    29.9229  -12.3093
            42  C1y C    31.5409  -11.3727
            43  C1y C    31.5409  -10.0597
            44  C1y C    32.6833  -12.0327
            45  O2x O    32.6833   -9.4069
            46  C1b C    30.4055   -9.4069
            47  C1y C    33.8190  -11.3727
            48  O1a O    32.6833  -13.3526
            49  C1x C    33.8190  -10.0597
            50  O2a O    29.0855   -9.3927
            51  N1b N    35.8644  -12.3127
            52  Z   *    36.2672   -8.6547
            53  S4a S    27.7725   -9.3855
            54  C5a C    35.8714  -13.6326
            55  O1d O    27.7655  -10.6985
            56  O1d O    27.7655   -8.0727
            57  O1d O    26.4596   -9.3785
            58  C1a C    37.0070  -14.2856
            59  O5a O    34.7290  -14.2856
            60  S4a S    18.7337  -23.9161
            61  O1d O    18.7337  -25.3161
            62  O1d O    20.1598  -23.9156
            63  O1d O    17.3602  -23.9165
            64  S4a S    21.6340  -21.1255
            65  O1d O    21.6340  -22.5255
            66  O1d O    23.0299  -21.1255
            67  O1d O    20.2301  -21.1254
            68  S4a S    30.7561  -17.3962
            69  O1d O    30.7561  -18.7962
            70  O1d O    32.1296  -17.3968
            71  O1d O    29.3304  -17.3956
BOND        74
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   11  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   20  15 1 #Down
            20   16  21 1
            21   16  22 2
            22   16  23 2
            23   17  24 1
            24   17  25 1 #Up
            25   19  26 1 #Down
            26   20  27 1
            27   20  28 1
            28   24  29 1 #Down
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   27  33 1 #Up
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   32  37 1
            37   33  38 1
            38   33  39 2
            39   34  40 1 #Down
            40   37  41 1 #Up
            41   42  41 1 #Down
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   43  46 1 #Up
            46   44  47 1
            47   44  48 1 #Up
            48   45  49 1
            49   46  50 1
            50   47  51 1 #Down
            51   49  52 1
            52   50  53 1
            53   51  54 1
            54   53  55 1
            55   53  56 2
            56   53  57 2
            57   54  58 1
            58   54  59 2
            59    7  10 1
            60   19  24 1
            61   34  37 1
            62   47  49 1
            63   18  60 1
            64   60  61 2
            65   60  62 2
            66   60  63 1
            67    6  64 1
            68   64  65 2
            69   64  66 2
            70   64  67 1
            71   40  68 1
            72   68  69 2
            73   68  70 2
            74   68  71 1
BRACKET     1    12.2500  -22.1900   12.2500  -20.8600
            1    34.8600   -8.6800   34.8600  -10.0100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33  34  35  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  53  54  55  56  57  58  59  60  61  62  63  64  65  66
            1   67  68  69  70  71
  REPEAT    1
///
ENTRY       C00375                      Compound
NAME        Primary amine;
            RCH2NH2
FORMULA     CH4NR
COMMENT     generic compound in reaction hierarchy
REACTION    R01853 R01854
ENZYME      1.4.3.4         1.4.3.21        1.4.99.3        1.4.99.4
DBLINKS     PubChem: 3665
            ChEBI: 17062
ATOM        3
            1   C1b C    22.1200  -16.5003
            2   N1a N    23.3312  -15.7981
            3   R   R    20.9088  -15.7981
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C00376                      Compound
NAME        Retinal;
            Vitamin A aldehyde;
            Retinene;
            all-trans-Retinal;
            all-trans-Vitamin A aldehyde;
            all-trans-Retinene
FORMULA     C20H28O
MASS        284.214
REMARK
REACTION    R00032 R02123 R02124 R02125 R02126 R02127 R02128 R02129
            R08379
PATHWAY     ko00830  Retinol metabolism
            ko01100  Metabolic pathways
            ko04744  Phototransduction
ENZYME      1.1.1.1         1.1.1.105       1.1.1.-         1.2.1.36
            1.2.3.11        1.14.99.36      5.2.1.3
DBLINKS     CAS: 116-31-4
            PubChem: 3666
            ChEBI: 17898
            LipidBank: VVA0012
            PDB-CCD: RET
            3DMET: B00095
            NIKKAJI: J5.279E
ATOM        21
            1   C2y C    17.3128  -15.8650
            2   C1z C    17.3128  -17.2822
            3   C2y C    16.0890  -15.1631
            4   C2b C    18.5236  -15.1565
            5   C1x C    16.0890  -17.9970
            6   C1a C    18.5301  -17.9778
            7   C1a C    17.3128  -19.0749
            8   C1x C    14.8716  -15.8650
            9   C1a C    16.0824  -13.7588
            10  C2b C    19.7410  -15.8587
            11  C1x C    14.8716  -17.2822
            12  C2c C    20.9518  -15.1502
            13  C2b C    22.1693  -15.8521
            14  C1a C    20.9518  -13.7524
            15  C2b C    23.3801  -15.1436
            16  C2b C    24.5975  -15.8392
            17  C2c C    25.8020  -15.1244
            18  C2b C    27.0193  -15.8200
            19  C1a C    25.8341  -13.8371
            20  C4a C    28.2173  -15.0407
            21  O4a O    29.4669  -15.6782
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21    8  11 1
///
ENTRY       C00377                      Compound
NAME        Steroid
REACTION    R02130 R02131 R02726
ENZYME      1.14.15.4       1.14.99.9       1.14.99.10
DBLINKS     PubChem: 3667
            ChEBI: 35341
///
ENTRY       C00378                      Compound
NAME        Thiamine;
            Thiamin;
            Vitamin B1;
            Aneurin;
            Antiberiberi factor
FORMULA     C12H17N4OS
MASS        265.1123
REMARK      Same as: D08580
REACTION    R00033 R00619 R02132 R02133 R02134 R02135 R02863
PATHWAY     ko00730  Thiamine metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
ENZYME      1.1.3.23        2.5.1.2         2.7.1.89        2.7.6.2
            3.1.3.-         3.5.99.2
DBLINKS     CAS: 59-43-8
            PubChem: 3668
            ChEBI: 18385
            KNApSAcK: C00000775
            PDB-CCD: VIB
            3DMET: B00096
            NIKKAJI: J203.781E
ATOM        18
            1   N5y N    23.9870  -16.3736 #+
            2   C8y C    24.9737  -17.3720
            3   C1b C    22.7728  -15.6789
            4   C8x C    24.6294  -15.1302
            5   C8y C    26.2173  -16.7415
            6   C1a C    24.9619  -18.7498
            7   C8y C    21.5643  -16.3853
            8   S2x S    26.0070  -15.3578
            9   C1b C    27.4608  -17.3777
            10  C8y C    21.5643  -17.7864
            11  C8x C    20.3384  -15.6847
            12  C1b C    28.6342  -16.6247
            13  N5x N    20.3384  -18.5046
            14  N1a N    22.7728  -18.4929
            15  N5x N    19.1357  -16.3853
            16  O1a O    29.8777  -17.2611
            17  C8y C    19.1357  -17.7864
            18  C1a C    17.9272  -18.4870
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 2
            17   17  18 1
            18    5   8 1
            19   15  17 1
///
ENTRY       C00379                      Compound
NAME        Xylitol
FORMULA     C5H12O5
MASS        152.0685
REMARK      Same as: D00061
REACTION    R01431 R01896 R01904 R02136 R05831 R07152
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko01100  Metabolic pathways
ENZYME      1.1.1.9         1.1.1.10        1.1.1.15        1.1.1.21
            1.1.3.41        2.7.1.122
DBLINKS     CAS: 87-99-0
            PubChem: 3669
            ChEBI: 17151
            3DMET: B04675
            NIKKAJI: J3.905E
ATOM        10
            1   C1c C    22.0901  -16.1700
            2   C1c C    22.0901  -14.7662
            3   C1c C    22.0901  -17.5738
            4   O1a O    20.6861  -16.1700
            5   C1b C    22.0901  -13.3687
            6   O1a O    23.4874  -14.7662
            7   C1b C    22.0901  -18.9713
            8   O1a O    23.4874  -17.5738
            9   O1a O    23.3007  -12.6667
            10  O1a O    23.3007  -19.6733
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7  10 1
///
ENTRY       C00380                      Compound
NAME        Cytosine
FORMULA     C4H5N3O
MASS        111.0433
REMARK
REACTION    R00510 R00974 R02137 R02296
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.2.2         3.2.2.8         3.2.2.10        3.5.4.1
DBLINKS     CAS: 71-30-7
            PubChem: 3670
            ChEBI: 16040
            KNApSAcK: C00001498
            PDB-CCD: CYT
            3DMET: B00097
            NIKKAJI: J9.343B
ATOM        8
            1   N5x N    24.4993  -16.8995
            2   C8y C    23.2810  -16.2059
            3   C8y C    24.4993  -18.3043
            4   C8x C    22.0802  -16.9054
            5   N1a N    23.2810  -14.8068
            6   N4x N    23.2926  -19.0098
            7   O5x O    25.7177  -18.9981
            8   C8x C    22.0802  -18.3103
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     6   8 1
///
ENTRY       C00381                      Compound
NAME        Dolichol
FORMULA     C20H36O(C5H8)n
REMARK
REACTION    R01003 R01018 R02138 R04227
PATHWAY     ko00510  N-Glycan biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
ENZYME      2.3.1.83        2.3.1.123       2.7.1.108       3.1.3.51
DBLINKS     PubChem: 3671
            ChEBI: 16091
            LipidBank: IIP0031 IIP0033 IIP0040 IIP0041 IIP0055 IIP0056 IIP0057
                       IIP0058 IIP0059 IIP0105
ATOM        26
            1   C1b C    38.5700  -14.9800
            2   C1b C    37.5200  -15.6800
            3   C2c C    36.2600  -14.9800
            4   C1a C    36.2600  -13.5800
            5   C1b C    35.0700  -17.0800
            6   C2b C    35.0700  -15.6800
            7   C1b C    34.0200  -17.7100
            8   C1c C    32.7600  -17.0100
            9   C1a C    32.7600  -15.6100
            10  C1b C    31.5700  -19.1100
            11  C1b C    31.5700  -17.7100
            12  O1a O    30.3100  -19.9500
            13  C1a C    52.2900  -15.6800
            14  C2c C    51.0300  -14.9800
            15  C2b C    49.7700  -15.6800
            16  C1a C    51.0300  -13.5800
            17  C1b C    48.5100  -14.9800
            18  C1b C    47.3200  -15.6800
            19  C2c C    46.0600  -14.9800
            20  C2b C    44.8000  -15.6800
            21  C1a C    46.0600  -13.5800
            22  C1b C    43.5400  -14.9800
            23  C1b C    42.3500  -15.6800
            24  C2c C    41.0900  -14.9800
            25  C2b C    39.8300  -15.6800
            26  C1a C    41.0900  -13.5800
BOND        25
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   17  18 1
            13   18  19 1
            14   19  20 2
            15   19  21 1
            16   20  22 1
            17   15  17 1
            18   13  14 1
            19   14  15 2
            20   22  23 1
            21   23  24 1
            22   24  25 2
            23   24  26 1
            24   25   1 1
            25   14  16 1
BRACKET     1    34.7900  -18.2000   34.7900  -12.9500
            1    37.8000  -12.9500   37.8000  -18.2000
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C00382                      Compound
NAME        Fucose;
            6-Deoxygalactose
DBLINKS     PubChem: 3672
            ChEBI: 33984
            NIKKAJI: J92.797J
///
ENTRY       C00383                      Compound
NAME        Malonate;
            Malonic acid;
            Propanedioic acid
FORMULA     C3H4O4
MASS        104.011
REACTION    R00743 R01604 R01607 R07629 R08944
PATHWAY     ko00240  Pyrimidine metabolism
            ko00410  beta-Alanine metabolism
ENZYME      1.2.1.15        2.3.1.187       2.8.3.3         3.5.1.95
DBLINKS     CAS: 141-82-2
            PubChem: 3673
            ChEBI: 30794
            KNApSAcK: C00001193
            PDB-CCD: MLA
            3DMET: B00098
            NIKKAJI: J2.541K
ATOM        7
            1   O6a O    15.9600  -11.6900
            2   C6a C    17.1724  -10.9900
            3   C1b C    18.3849  -11.6900
            4   C6a C    19.5973  -10.9900
            5   O6a O    20.8097  -11.6900
            6   O6a O    17.1724   -9.5902
            7   O6a O    19.5973   -9.5900
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     4   7 2
///
ENTRY       C00384                      Compound
NAME        Neomycin
FORMULA     C12H25N4O5R
REMARK      Same as: D08260
COMMENT     Mixture of Neomycin A, B and C
            Neomycin A [CPD:C01441]
            Neomycin B [CPD:C01737] [DR:D05140]
            Neomycin C [CPD:C15652]
            Source: Streptomyces Fradiae [TAX:1906]
DBLINKS     CAS: 1404-04-2
            PubChem: 3674
            ChEBI: 7507
            NIKKAJI: J872I
ATOM        22
            1   R   R    21.4538  -17.7328
            2   O1a O    21.5239  -20.5367
            3   C1y C    22.7155  -19.8357
            4   C1y C    23.9072  -20.5367
            5   C1x C    25.0989  -19.8357
            6   C1y C    25.0989  -18.4337
            7   C1y C    23.9072  -17.7328
            8   C1y C    22.7155  -18.4337
            9   N1a N    23.9072  -21.9387
            10  N1a N    26.2905  -17.7328
            11  O2a O    23.9072  -16.3308
            12  C1y C    25.0989  -15.6298
            13  O2x O    26.2905  -16.3308
            14  C1y C    27.4822  -15.6298
            15  C1y C    27.4822  -14.2279
            16  C1y C    26.2905  -13.5269
            17  C1y C    25.0989  -14.2279
            18  C1b C    28.7440  -16.2607
            19  N1a N    28.7440  -17.6627
            20  N1a N    23.8371  -13.5269
            21  O1a O    26.2905  -12.1249
            22  O1a O    28.7440  -13.4568
BOND        23
            1    13  14 1
            2    14  15 1
            3    15  16 1
            4    16  17 1
            5    17  12 1
            6    14  18 1 #Up
            7     3   2 1 #Down
            8    18  19 1
            9    17  20 1 #Down
            10   16  21 1 #Up
            11   15  22 1 #Down
            12    3   4 1
            13    4   5 1
            14    5   6 1
            15    6   7 1
            16    7   8 1
            17    8   3 1
            18    4   9 1 #Up
            19    6  10 1 #Up
            20    7  11 1 #Down
            21    8   1 1 #Up
            22   12  11 1 #Down
            23   12  13 1
///
ENTRY       C00385                      Compound
NAME        Xanthine
FORMULA     C5H4N4O2
MASS        152.0334
REMARK
REACTION    R01676 R01768 R01769 R02103 R02107 R02141 R02142 R02143
            R02297 R07965 R07966 R07967 R07968 R07969 R07970 R08410
PATHWAY     ko00230  Purine metabolism
            ko00232  Caffeine metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.13.12.-       1.17.1.4        1.17.3.2        2.4.2.1
            2.4.2.8         2.4.2.22        2.4.2.-         3.2.2.1
            3.5.2.-         3.5.4.3
DBLINKS     CAS: 69-89-6
            PubChem: 3675
            ChEBI: 17712
            KNApSAcK: C00019660
            PDB-CCD: XAN
            3DMET: B00099
            NIKKAJI: J2.371J
ATOM        11
            1   C8y C    24.1500  -16.1000
            2   C8y C    24.1500  -17.5000
            3   C8y C    25.4100  -15.4000
            4   N4x N    22.8900  -15.6800
            5   N4x N    25.4100  -18.2000
            6   N5x N    22.8900  -17.9200
            7   N4x N    26.6000  -16.1000
            8   O5x O    25.4100  -14.0000
            9   C8x C    22.0500  -16.8000
            10  C8y C    26.6000  -17.4300
            11  O5x O    27.8600  -18.1300
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10   10  11 2
            11    6   9 2
            12    7  10 1
///
ENTRY       C00386                      Compound
NAME        Carnosine;
            Nalpha-(beta-alanyl)-L-histidine
FORMULA     C9H14N4O3
MASS        226.1066
COMMENT     Dipeptide consists of Histidine and beta-Alanine.
REACTION    R01164 R01166 R02144
PATHWAY     ko00340  Histidine metabolism
            ko00410  beta-Alanine metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.22        3.4.13.3        3.4.13.20       6.3.2.11
DBLINKS     CAS: 305-84-0
            PubChem: 3676
            ChEBI: 15727
            3DMET: B00100
            NIKKAJI: J5.496H
ATOM        16
            1   C1c C    24.9200  -16.4500
            2   C1b C    23.7300  -17.1500
            3   N1b N    26.1800  -17.1500
            4   C6a C    24.9200  -15.0500
            5   C8y C    22.5400  -16.4500
            6   C5a C    27.3700  -16.4500
            7   C8x C    22.9730  -15.1242
            8   N5x N    21.0834  -16.4399
            9   C1b C    28.5600  -17.1500
            10  O5a O    27.3700  -15.0500
            11  N4x N    21.7780  -14.2682
            12  C8x C    20.6621  -15.1048
            13  C1b C    29.8200  -16.4500
            14  N1a N    31.0100  -17.1500
            15  O6a O    26.1324  -14.3500
            16  O6a O    23.7076  -14.3500
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 2
            12    9  13 1
            13   13  14 1
            14   11  12 1
            15    4  15 2
            16    4  16 1
///
ENTRY       C00387                      Compound
NAME        Guanosine
FORMULA     C10H13N5O5
MASS        283.0917
REMARK
REACTION    R01227 R01228 R01677 R02145 R02147 R02148
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.2.1         2.4.2.15        2.7.1.73        3.1.3.5
            3.1.3.6         3.2.2.1         3.2.2.8         3.5.4.15
DBLINKS     CAS: 118-00-3
            PubChem: 3677
            ChEBI: 16750
            KNApSAcK: C00019679
            PDB-CCD: GMP
            3DMET: B01233
            NIKKAJI: J10.076E
ATOM        20
            1   C8y C    28.1103  -19.2792
            2   N4y N    27.0433  -18.5271
            3   C8y C    29.3522  -18.3697
            4   N5x N    28.2444  -20.6844
            5   C1y C    25.7605  -18.9353
            6   C8x C    27.5273  -17.1278
            7   N5x N    28.9791  -17.1278
            8   C8y C    30.6116  -18.9120
            9   C8y C    29.5680  -21.2733
            10  O2x O    24.6178  -18.0956
            11  C1y C    25.3232  -20.1888
            12  N4x N    30.7807  -20.3988
            13  O5x O    31.7252  -18.1073
            14  N1a N    29.7021  -22.6436
            15  C1y C    23.5156  -18.8886
            16  C1y C    23.9355  -20.1888
            17  O1a O    26.2503  -21.2266
            18  C1b C    22.2096  -18.4688
            19  O1a O    23.1717  -21.3550
            20  O1a O    21.1776  -19.4017
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   15  18 1 #Up
            18   16  19 1 #Down
            19   18  20 1
            20    6   7 2
            21    9  12 1
            22   15  16 1
///
ENTRY       C00388                      Compound
NAME        1H-Imidazole-4-ethanamine;
            Histamine;
            2-(4-Imidazolyl)ethylamine
FORMULA     C5H9N3
MASS        111.0796
REMARK      Same as: D08040
REACTION    R01167 R02150 R02152 R02155 R07643
PATHWAY     ko00340  Histidine metabolism
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04080  Neuroactive ligand-receptor interaction
            ko04664  Fc epsilon RI signaling pathway
            ko04971  Gastric acid secretion
            ko05310  Asthma
            map07227  Histamine H2/H3 receptor agonists/antagonists
ENZYME      1.4.3.22        2.1.1.8         2.3.1.-         4.1.1.22
            4.1.1.28        6.3.2.18
DBLINKS     CAS: 51-45-6
            PubChem: 3678
            ChEBI: 18295
            KNApSAcK: C00001414
            PDB-CCD: HSM
            3DMET: B00101
            NIKKAJI: J4.117C
ATOM        8
            1   C8x C    23.1586  -15.5543
            2   C8y C    22.7262  -16.8922
            3   N4x N    22.0251  -14.7305
            4   N5x N    21.3183  -16.8922
            5   C8x C    20.8859  -15.5543
            6   C1b C    23.9290  -17.5823
            7   C1b C    25.1361  -16.8834
            8   N1a N    26.3433  -17.5753
BOND        8
            1     2   4 1
            2     3   5 1
            3     4   5 2
            4     2   6 1
            5     1   2 2
            6     6   7 1
            7     1   3 1
            8     7   8 1
///
ENTRY       C00389                      Compound
NAME        Quercetin;
            3,3',4,5,7-Pentahydroxyflavone;
            3,5,7,3',4'-Pentahydroxyflavone
FORMULA     C15H10O7
MASS        302.0427
REMARK
REACTION    R02156 R02157 R02158 R02159 R02160 R02436 R06538 R06810
PATHWAY     ko00941  Flavonoid biosynthesis
            ko00944  Flavone and flavonol biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.13.11.24      1.14.11.23      1.14.13.21      2.1.1.76
            2.4.1.91        2.4.1.237       2.8.2.25        3.2.1.66
DBLINKS     CAS: 117-39-5
            PubChem: 3679
            ChEBI: 16243
            KNApSAcK: C00004631
            PDB-CCD: QUE
            3DMET: B00102
            NIKKAJI: J2.907F
ATOM        22
            1   C8y C    23.8117  -16.8649
            2   C8y C    23.8176  -15.4662
            3   C8y C    25.0242  -17.5703
            4   C8y C    22.6051  -17.5644
            5   O2x O    25.0358  -14.7667
            6   C8x C    22.6051  -14.7608
            7   C8y C    26.2307  -16.8766
            8   O5x O    25.0183  -18.9693
            9   C8x C    21.3870  -16.8649
            10  O1a O    22.6110  -18.9633
            11  C8y C    26.2365  -15.4719
            12  C8y C    21.3870  -15.4662
            13  O1a O    27.4373  -17.5761
            14  C8y C    27.4547  -14.7724
            15  O1a O    20.1745  -14.7608
            16  C8x C    28.6613  -15.4895
            17  C8x C    27.4606  -13.3794
            18  C8y C    29.8795  -14.7900
            19  C8x C    28.6789  -12.6857
            20  C8y C    29.8853  -13.3852
            21  O1a O    31.0861  -15.4895
            22  O1a O    31.1035  -12.6974
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22    7  11 2
            23    9  12 2
            24   19  20 1
///
ENTRY       C00390                      Compound
NAME        Ubiquinol;
            QH2;
            CoQH2
FORMULA     C14H20O4(C5H8)n
COMMENT     n=5-9
REACTION    R00148 R02161 R02163 R02164 R02165 R02166 R04433 R06620
            R08657 R08757
PATHWAY     ko00190  Oxidative phosphorylation
            ko01100  Metabolic pathways
ENZYME      1.1.5.2         1.1.5.3         1.3.5.1         1.5.5.1
            1.6.5.3         1.7.3.4         1.7.99.4        1.10.2.2
            1.13.12.-
DBLINKS     CAS: 56275-39-9
            PubChem: 3680
            ChEBI: 17976
            NIKKAJI: J28.660E J424.032D J747.427J J981.293H
ATOM        23
            1   C8y C    14.0000  -21.2800
            2   C8y C    14.0000  -22.6800
            3   C8y C    15.2124  -23.3800
            4   C8y C    16.4249  -22.6800
            5   C8y C    16.4249  -21.2800
            6   C8y C    15.2124  -20.5800
            7   O2a O    12.7876  -20.5800
            8   C1a C    11.5921  -21.2704
            9   O2a O    12.7876  -23.3800
            10  C1a C    11.5921  -22.6896
            11  O1a O    15.2124  -19.1802
            12  C1a C    17.6560  -20.5690
            13  O1a O    15.2124  -24.7798
            14  C1b C    17.6624  -23.3800
            15  C2b C    18.8749  -22.6800
            16  C2c C    20.0873  -23.3800
            17  C1b C    21.2997  -22.6800
            18  C1b C    22.5122  -23.3800
            19  C2b C    23.7246  -22.6800
            20  C2c C    24.9370  -23.3800
            21  C1a C    26.1495  -22.6800
            22  C1a C    20.0873  -24.7800
            23  C1a C    24.9370  -24.7799
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    6  11 1
            12    5  12 1
            13    3  13 1
            14    4  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   16  22 1
            23   20  23 1
BRACKET     1    17.2200  -23.8700   17.2200  -22.3300
            1    21.4200  -22.4700   21.4200  -24.0100
            1  n
  ORIGINAL  1   14  15  16  17  22
  REPEAT    1
///
ENTRY       C00391                      Compound
NAME        Calmodulin
REACTION    R05193
ENZYME      2.7.11.17 (C)   2.7.11.17 (E)   2.7.11.18 (C)   3.1.3.16 (C)
            6.3.2.21
DBLINKS     PubChem: 3681
///
ENTRY       C00392                      Compound
NAME        Mannitol;
            D-Mannitol
FORMULA     C6H14O6
MASS        182.079
REMARK      Same as: D00062
REACTION    R00865 R00868 R00870 R02167 R02704 R05698 R07135
PATHWAY     ko00051  Fructose and mannose metabolism
            ko02010  ABC transporters
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.1.1.11        1.1.1.67        1.1.1.138       1.1.1.255
            1.1.2.2         1.1.3.40        2.7.1.69        3.1.3.22
DBLINKS     CAS: 69-65-8
            PubChem: 3682
            ChEBI: 16899
            KNApSAcK: C00001165
            3DMET: B04676
            NIKKAJI: J2.369H
ATOM        12
            1   C1b C    21.7000   -7.1400
            2   C1c C    21.7000   -8.5400
            3   O1a O    22.9124   -6.4400
            4   C1c C    21.7000   -9.9400
            5   O1a O    20.3000   -8.5400
            6   C1c C    21.7000  -11.3400
            7   C1c C    21.7000  -12.7400
            8   C1b C    21.7000  -14.1400
            9   O1a O    20.3000   -9.9400
            10  O1a O    23.1000  -11.3400
            11  O1a O    23.1000  -12.7400
            12  O1a O    22.9124  -14.8400
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
///
ENTRY       C00393                      Compound
NAME        Fibrinogen;
            Blood coagulation factor I
REMARK
DBLINKS     CAS: 9001-32-5
            PubChem: 3683
            NIKKAJI: J209.174G
///
ENTRY       C00394                      Compound
NAME        GDP-glucose;
            GDP-D-glucose;
            GDP-alpha-D-glucose
FORMULA     C16H25N5O16P2
MASS        605.0772
REMARK      Same as: G11108
REACTION    R00337 R00954 R01233 R02168 R02890
PATHWAY     ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.1.29        2.4.1.36        2.7.7.34        3.2.1.42
            3.6.1.21
DBLINKS     PubChem: 3684
            ChEBI: 17383
            3DMET: B04677
            NIKKAJI: J631.154G
ATOM        39
            1   N4y N    34.7692  -19.6420
            2   C8y C    33.4589  -19.2283
            3   C1y C    34.7567  -22.3565
            4   C8x C    35.5717  -18.5448
            5   C8y C    33.4589  -17.8491
            6   N5x N    32.2616  -19.9242
            7   O2x O    33.6344  -21.5414
            8   C1y C    34.3490  -23.6417
            9   N5x N    34.7692  -17.4228
            10  C8y C    32.2616  -17.1657
            11  C8y C    31.0829  -19.2283
            12  C1y C    32.5374  -22.3377
            13  C1y C    32.9763  -23.6417
            14  O1a O    35.1516  -24.7388
            15  N4x N    31.0829  -17.8491
            16  O5x O    32.2616  -16.0094
            17  N1a N    29.9683  -19.8290
            18  C1b C    31.2397  -21.9240
            19  O1a O    32.1925  -24.7512
            20  O2b O    30.0485  -22.5946
            21  P1b P    28.6883  -22.5946
            22  O2c O    27.3215  -22.5946
            23  O1c O    28.7196  -24.0052
            24  O1c O    28.6945  -21.1643
            25  P1b P    25.9613  -22.5946
            26  O2b O    24.6008  -22.6010
            27  O1c O    25.9925  -24.0679
            28  O1c O    25.8974  -21.1643
            29  C1y C    23.4161  -23.2780
            30  O2x O    22.2249  -22.6010
            31  C1y C    23.4161  -24.6447
            32  C1y C    21.0462  -23.2780
            33  C1y C    22.2249  -25.3280
            34  O1a O    24.6008  -25.3280
            35  C1y C    21.0462  -24.6447
            36  C1b C    19.8739  -22.6010
            37  O1a O    22.2249  -26.6885
            38  O1a O    19.8739  -25.4682
            39  O1a O    18.8334  -23.4785
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Down
            34   32  35 1
            35   32  36 1 #Up
            36   33  37 1 #Up
            37   35  38 1 #Down
            38   36  39 1
            39    5   9 1
            40   11  15 1
            41   12  13 1
            42   33  35 1
///
ENTRY       C00395            NRP       Compound
NAME        Penicillin;
            Penam
FORMULA     C9H11N2O4SR
SEQUENCE    0 Aad  1 Cys  2 Val
  GENE      [1] 0-2 pcbAB [UP:P19787]
            [2] 0-2 pcbAB [UP:P27742]
  ORGANISM  [1] Penicillium chrysogenum
            [2] Emericella nidulans (Aspergillus nidulans [GN:ani] )
REMARK
REACTION    R02170 R06361 R06363
PATHWAY     ko00311  Penicillin and cephalosporin biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.3.1.164       3.4.16.4 (I)    3.4.17.8 (I)    3.5.1.11
            3.5.2.6
DBLINKS     PubChem: 3685
            ChEBI: 17334
ATOM        17
            1   C1y C    14.7700  -20.2300
            2   C5x C    14.7700  -21.6300
            3   N1y N    16.1700  -21.6300
            4   C1y C    16.1700  -20.2300
            5   C1y C    17.5015  -22.0626
            6   C1z C    18.3244  -20.9300
            7   S2x S    17.5015  -19.7974
            8   N1b N    13.3700  -20.2300
            9   C5a C    12.1576  -19.5300
            10  R   R    10.9451  -20.2300
            11  O5a O    12.1576  -18.1302
            12  C6a C    17.9303  -23.3822
            13  O6a O    19.2894  -23.6711
            14  O6a O    16.9901  -24.4265
            15  C1a C    19.3143  -19.9401
            16  C1a C    19.3143  -21.9199
            17  O5x O    13.7801  -22.6199
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     1   8 1 #Up
            10    8   9 1
            11    9  10 1
            12    9  11 2
            13    5  12 1 #Down
            14   12  13 2
            15   12  14 1
            16    6  15 1
            17    6  16 1
            18    2  17 2
///
ENTRY       C00396                      Compound
NAME        Pyrimidine;
            Pyrimidine base
FORMULA     C4H4N2
MASS        80.0374
COMMENT     generic compound in reaction hierarchy
REACTION    R02171 R02172 R02298
ENZYME      2.4.2.2         3.2.2.8         3.2.2.10
DBLINKS     PubChem: 3686
            ChEBI: 16898
            PDB-CCD: P1R
            3DMET: B00103
ATOM        6
            1   C8x C    20.9141  -16.8719
            2   C8x C    20.9141  -15.4681
            3   C8x C    22.1137  -17.5802
            4   N5x N    22.1137  -14.7726
            5   N5x N    23.3324  -16.8719
            6   C8x C    23.3324  -15.4681
BOND        6
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   6 2
///
ENTRY       C00397                      Compound
NAME        Tobramycin;
            Nebramycin factir 6;
            3'-Deoxykanamycin B
FORMULA     C18H37N5O9
MASS        467.2591
REMARK      Same as: D00063
COMMENT     Source: Streptomyces tenebrarius [TAX:1933]
DBLINKS     CAS: 32986-56-4
            PubChem: 3687
            ChEBI: 28864
            PDB-CCD: TOY
            NIKKAJI: J4.533K
ATOM        32
            1   C1y C    20.6560  -20.0968
            2   C1y C    20.6560  -21.4973
            3   C1y C    21.8689  -22.1975
            4   C1y C    23.0818  -21.4973
            5   C1y C    23.0818  -20.0968
            6   O2x O    21.8689  -19.3965
            7   C1b C    19.4432  -19.3965
            8   O1a O    18.2473  -20.0872
            9   O1a O    19.4432  -22.1975
            10  N1a N    21.8689  -23.5978
            11  O1a O    24.3134  -22.2085
            12  O2a O    24.3134  -19.3855
            13  C1y C    25.4878  -18.6963
            14  C1y C    26.7056  -19.3879
            15  C1x C    27.9134  -18.6791
            16  C1y C    27.9035  -17.2786
            17  C1y C    26.6857  -16.5869
            18  C1y C    25.4779  -17.2958
            19  N1a N    26.7157  -20.7965
            20  N1a N    29.0779  -16.5893
            21  O1a O    24.2675  -16.6084
            22  O2a O    26.6757  -15.1950
            23  C1y C    27.8854  -14.4851
            24  O2x O    29.0946  -15.1718
            25  C1y C    30.3025  -14.4631
            26  C1y C    30.2926  -13.0626
            27  C1x C    29.0835  -12.3758
            28  C1y C    27.8755  -13.0846
            29  C1b C    31.5468  -15.1693
            30  N1a N    31.5569  -16.5953
            31  O1a O    31.5060  -12.3503
            32  N1a N    26.6567  -12.3923
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     7   8 1
            9     2   9 1 #Down
            10    3  10 1 #Up
            11    4  11 1 #Down
            12    5  12 1 #Down
            13   13  12 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   14  19 1 #Up
            21   16  20 1 #Up
            22   18  21 1 #Up
            23   17  22 1 #Down
            24   23  22 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   25  29 1 #Up
            32   29  30 1
            33   26  31 1 #Down
            34   28  32 1 #Down
///
ENTRY       C00398                      Compound
NAME        Tryptamine;
            3-(2-Aminoethyl)indole
FORMULA     C10H12N2
MASS        160.1
REMARK
REACTION    R00685 R02173 R02174 R03738 R05895 R08479 R08481 R08482
            R08483 R08484 R08604
PATHWAY     ko00380  Tryptophan metabolism
            ko00901  Indole alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      1.4.3.4         1.4.3.22        1.14.13.-       2.1.1.49
            4.1.1.28        4.3.3.2
DBLINKS     CAS: 61-54-1
            PubChem: 3688
            ChEBI: 16765
            KNApSAcK: C00001434
            PDB-CCD: TSS
            3DMET: B00104
            NIKKAJI: J4.816J
ATOM        12
            1   C8x C    18.8300  -16.7300
            2   C8x C    18.8300  -18.1300
            3   C8x C    20.0424  -18.8300
            4   C8y C    21.2549  -18.1300
            5   C8y C    21.2549  -16.7300
            6   C8x C    20.0424  -16.0300
            7   N4x N    22.5864  -18.5626
            8   C8x C    23.4093  -17.4300
            9   C8y C    22.5864  -16.2974
            10  C1b C    23.0175  -14.9706
            11  C1b C    24.3969  -14.6774
            12  N1a N    25.3595  -15.7469
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 1
///
ENTRY       C00399                      Compound
NAME        Ubiquinone;
            Coenzyme Q;
            CoQ;
            Q
FORMULA     C14H18O4(C5H8)n
REMARK
COMMENT     n=5-9
            Ubiquinone-6 [CPD:C17568]
            Ubiquinone-8 [CPD:C17569]
            Ubiquinone-9 [CPD:C01967]
            Ubiquinone-10 [CPD:C11378] [DR:D01065]
REACTION    R00148 R02161 R02163 R02164 R02165 R02166 R04433 R06620
            R08657 R08757 R08781
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00190  Oxidative phosphorylation
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.5.2         1.1.5.3         1.3.5.1         1.5.5.1
            1.6.5.3         1.7.3.4         1.7.99.4        1.10.2.2
            1.13.12.-       2.1.1.64        2.1.1.114
DBLINKS     CAS: 1339-63-5
            PubChem: 3689
            ChEBI: 16389
            LipidBank: VCQ0001 VCQ0002 VCQ0003 VCQ0004 VCQ0005 VCQ0006 VCQ0007
                       VCQ0008 VCQ0009 VCQ0012
            NIKKAJI: J11.403K J11.405G J14.035J J28.580C J34.208D J492.361H
ATOM        23
            1   C2y C    21.5600  -19.1800
            2   C2y C    21.5600  -20.5800
            3   C5x C    22.7724  -21.2800
            4   C2y C    23.9849  -20.5800
            5   C2y C    23.9849  -19.1800
            6   C5x C    22.7724  -18.4800
            7   O5x O    22.7724  -17.0802
            8   O5x O    22.7724  -22.6798
            9   O2a O    20.3476  -18.4800
            10  C1a C    19.1521  -19.1704
            11  O2a O    20.3476  -21.2800
            12  C1a C    19.1521  -20.5896
            13  C1a C    25.2160  -18.4690
            14  C1b C    25.2224  -21.2800
            15  C2b C    26.4349  -20.5800
            16  C2c C    27.6473  -21.2800
            17  C1b C    28.8597  -20.5800
            18  C1b C    30.0722  -21.2800
            19  C2b C    31.2846  -20.5800
            20  C2c C    32.4970  -21.2800
            21  C1a C    33.7095  -20.5800
            22  C1a C    27.6473  -22.6800
            23  C1a C    32.4970  -22.6799
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     1   9 1
            10    9  10 1
            11    2  11 1
            12   11  12 1
            13    5  13 1
            14    4  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   16  22 1
            23   20  23 1
BRACKET     1    24.8500  -21.9100   24.8500  -20.3000
            1    29.1200  -20.3700   29.1200  -21.9800
            1  n
  ORIGINAL  1   14  15  16  17  22
  REPEAT    1
///
ENTRY       C00400                      Compound
NAME        (-)-Menthol;
            L-Menthol
FORMULA     C10H20O
MASS        156.1514
REMARK      Same as: D00064
REACTION    R02177 R02178 R02179 R08530
PATHWAY     ko00902  Monoterpenoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.207       1.14.13.46      2.3.1.69        2.4.1.127
DBLINKS     CAS: 2216-51-5
            PubChem: 3690
            ChEBI: 15409
            LIPIDMAPS: LMPR0102090001
            KNApSAcK: C00000810
            3DMET: B01234
            NIKKAJI: J9.251G
ATOM        11
            1   C1y C    25.1186  -20.0956
            2   C1y C    26.3371  -19.3960
            3   C1x C    23.9118  -19.3960
            4   C1c C    25.1186  -21.5064
            5   C1x C    26.3371  -17.9968
            6   O1a O    27.5497  -20.0956
            7   C1x C    23.9118  -17.9968
            8   C1a C    26.3255  -22.1944
            9   C1a C    23.9001  -22.1886
            10  C1y C    25.1186  -17.2912
            11  C1a C    25.1186  -15.8921
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10   10  11 1 #Up
            11    7  10 1
///
ENTRY       C00401                      Compound
NAME        Chondroitin;
            Chondroitin-D-glucuronate
FORMULA     (C14H21NO11)n
REMARK      Same as: G11334
REACTION    R02180 R02181 R04104
PATHWAY     ko00532  Glycosaminoglycan biosynthesis - chondroitin sulfate
            ko01100  Metabolic pathways
ENZYME      2.8.2.5         2.8.2.17        2.8.2.33        5.1.3.19
DBLINKS     PubChem: 3691
            ChEBI: 16137
ATOM        28
            1   C1y C    23.3800  -20.8600
            2   C1x C    23.3800  -22.2600
            3   C1y C    24.5924  -22.9600
            4   C1y C    25.8049  -22.2600
            5   C1y C    25.8049  -20.8600
            6   O2x O    24.5924  -20.1600
            7   C6a C    22.1676  -20.1600
            8   O2a O    27.0360  -20.1490
            9   O1a O    24.5924  -24.3598
            10  O1a O    27.0360  -22.9710
            11  C1y C    27.0360  -18.7490
            12  C1y C    28.2317  -18.0587
            13  C1y C    28.2317  -16.6587
            14  O2x O    27.0193  -15.9587
            15  C1y C    25.8236  -16.6490
            16  C1y C    25.8236  -18.0490
            17  O1a O    24.6112  -18.7489
            18  C1b C    24.6207  -15.9545
            19  O1a O    29.4272  -15.9683
            20  O1a O    23.4205  -16.6477
            21  O6a O    20.9721  -20.8504
            22  O6a O    22.1675  -18.7602
            23  N1b N    29.4283  -18.7498
            24  C5a C    29.4284  -20.1597
            25  C1a C    30.6195  -20.8476
            26  O5a O    28.1947  -20.8722
            27  Z   *    19.3676  -24.3600
            28  Z   *    33.5556  -16.6544
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     5   8 1 #Up
            9     3   9 1 #Up
            10    4  10 1 #Down
            11   11   8 1 #Up
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   16  17 1 #Up
            19   15  18 1 #Up
            20   13  19 1 #Up
            21   18  20 1
            22    7  21 1
            23    7  22 2
            24   12  23 1 #Down
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28    2  27 1 #Down
            29   19  28 1
BRACKET     1    21.5600  -23.8000   21.5600  -21.8400
            1    31.0800  -15.4700   31.0800  -17.4300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26
  REPEAT    1
///
ENTRY       C00402                      Compound
NAME        D-Aspartate;
            D-Aspartic acid
FORMULA     C4H7NO4
MASS        133.0375
REMARK
REACTION    R00359 R00491 R02182 R05053
PATHWAY     ko00250  Alanine, aspartate and glutamate metabolism
ENZYME      1.4.3.1         1.4.3.15        2.6.1.21        3.5.1.83
            5.1.1.13
DBLINKS     CAS: 1783-96-6
            PubChem: 3692
            ChEBI: 17364
            PDB-CCD: DAS
            3DMET: B01235
            NIKKAJI: J9.205C
ATOM        9
            1   C1c C    20.6036  -17.7274
            2   C1b C    21.8107  -17.0276
            3   C6a C    19.3905  -17.0276
            4   N1a N    20.6036  -19.1271
            5   C6a C    23.0294  -17.7274
            6   O6a O    18.1716  -17.7274
            7   O6a O    19.3905  -15.6280
            8   O6a O    24.2425  -17.0276
            9   O6a O    23.0294  -19.1212
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C00403                      Compound
NAME        Polypeptide
FORMULA     C4H6N2O3R2(C2H2NOR)n
REACTION    R02183
ENZYME      2.4.1.41
DBLINKS     PubChem: 3693
            ChEBI: 15841
ATOM        16
            1   N1a N    12.8100  -21.0000
            2   C1c C    14.0224  -20.3000
            3   C5a C    15.2349  -21.0000
            4   N1b N    16.7973  -20.3000
            5   C1c C    18.0097  -21.0000
            6   C5a C    19.2222  -20.3000
            7   N1b N    21.6246  -21.0000
            8   C1c C    22.8370  -20.3000
            9   C6a C    24.0495  -21.0000
            10  R   R    14.0224  -18.9002
            11  O5a O    15.2349  -22.3998
            12  R   R    18.0097  -22.3999
            13  O5a O    19.2222  -18.9003
            14  R   R    22.8370  -18.9001
            15  O6a O    25.2846  -20.2866
            16  O6a O    24.0496  -22.3997
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     2  10 1
            10    3  11 2
            11    5  12 1
            12    6  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 2
BRACKET     1    16.1700  -21.4900   16.1700  -19.8800
            1    20.0200  -19.8800   20.0200  -21.4900
            1  n
  ORIGINAL  1    4   5   6  12  13
  REPEAT    1
///
ENTRY       C00404                      Compound
NAME        (Phosphate)n;
            (Phosphate)n+1;
            (Phosphate)n-1
FORMULA     H4P2O7(PHO3)n
REACTION    R02184 R02185 R02186 R02187 R02188 R02189
ENZYME      2.7.1.63        2.7.4.1         2.7.4.17        2.7.4.20
DBLINKS     PubChem: 3694
ATOM        13
            1   O1c O    13.4400  -20.6500
            2   P1b P    14.8400  -20.6500
            3   O1c O    14.8400  -19.2500
            4   O1c O    14.8400  -22.0500
            5   O2c O    17.6400  -20.6500
            6   P1b P    19.0400  -20.6500
            7   O1c O    19.0400  -19.2500
            8   O1c O    19.0400  -22.0500
            9   O2c O    21.8400  -20.6500
            10  P1b P    23.2400  -20.6500
            11  O1c O    23.2400  -19.2500
            12  O1c O    24.6400  -20.6500
            13  O1c O    23.2400  -22.0500
BOND        12
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     5   6 1
            5     6   7 1
            6     6   8 2
            7     2   5 1
            8     9  10 1
            9    10  11 1
            10   10  12 1
            11   10  13 2
            12    6   9 1
BRACKET     1    16.7300  -21.4200   16.7300  -20.0200
            1    20.3000  -20.0200   20.3000  -21.4200
            1  n
  ORIGINAL  1    5   6   7   8
  REPEAT    1
///
ENTRY       C00405                      Compound
NAME        D-Amino acid
FORMULA     C2H4NO2R
REACTION    R01265 R01340 R01344 R02190 R02191 R02192 R02459 R02851
            R02924 R07166
ENZYME      1.4.3.3         1.4.99.1        2.3.1.36        2.6.1.21
            3.5.1.77        3.5.1.81        5.1.1.10
DBLINKS     PubChem: 3695
            ChEBI: 16733
ATOM        6
            1   C1c C    22.0442  -16.6377
            2   C6a C    22.0618  -15.3791
            3   N1a N    20.8269  -17.6067
            4   R   R    23.3499  -17.5476
            5   O6a O    23.1194  -14.6878
            6   O6a O    20.8978  -14.7350
BOND        5
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
///
ENTRY       C00406                      Compound
NAME        Feruloyl-CoA;
            trans-Feruloyl-CoA
FORMULA     C31H44N7O19P3S
MASS        943.1626
REMARK
REACTION    R01942 R02193 R02194 R02195 R02385 R03727 R05744 R05772
            R06584 R07989 R08797 R08806 R08808 R08810 R09106
PATHWAY     ko00360  Phenylalanine metabolism
            ko00940  Phenylpropanoid biosynthesis
            ko00941  Flavonoid biosynthesis
            ko00945  Stilbenoid, diarylheptanoid and gingerol biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.44        2.1.1.104       2.3.1.74        2.3.1.99
            2.3.1.110       2.3.1.130       2.3.1.188       2.3.1.-
            4.2.1.101       6.2.1.12        6.2.1.34
DBLINKS     PubChem: 3696
            ChEBI: 15511
            KNApSAcK: C00007264
            3DMET: B04678
            NIKKAJI: J641.607A
ATOM        61
            1   N4y N    30.5046  -15.2567
            2   C1y C    29.9669  -17.5132
            3   C8y C    28.2340  -15.2567
            4   C8x C    30.5046  -13.9412
            5   C1y C    29.5708  -18.7370
            6   O2x O    28.8918  -16.7351
            7   C8y C    28.2340  -13.9412
            8   N5x N    27.0881  -15.9217
            9   N5x N    29.3729  -13.2834
            10  C1y C    28.2410  -18.7370
            11  O1a O    30.3347  -19.7910
            12  C1y C    27.8306  -17.4990
            13  C8y C    27.0881  -13.2903
            14  C8x C    25.9633  -15.2567
            15  O2b O    27.5761  -19.6708
            16  C1b C    26.6141  -17.1171
            17  N5x N    25.9633  -13.9412
            18  N1a N    27.0881  -11.9888
            19  P1b P    26.1968  -19.6636
            20  O2b O    24.8386  -17.9518
            21  O1c O    26.1558  -18.4258
            22  O1c O    24.9236  -19.6919
            23  O1c O    26.1826  -20.9651
            24  P1b P    22.7591  -17.9801
            25  O2c O    22.7591  -20.7317
            26  O1c O    22.7732  -16.6643
            27  O1c O    21.4505  -17.9589
            28  P1b P    22.7662  -23.3842
            29  O2b O    24.1242  -23.3559
            30  O1c O    22.7448  -24.9191
            31  O1c O    21.4575  -23.3631
            32  C1b C    25.2420  -22.7052
            33  C1d C    26.3665  -23.3559
            34  C1c C    27.4984  -22.7052
            35  C1a C    26.4222  -24.5160
            36  C1a C    26.4153  -22.0119
            37  C5a C    28.6229  -23.3559
            38  O1a O    27.4984  -21.4037
            39  N1b N    29.7476  -22.7052
            40  O5a O    28.6229  -24.6575
            41  C1b C    30.8724  -23.3559
            42  C1b C    31.9971  -22.7052
            43  C5a C    33.1288  -23.3559
            44  N1b N    34.2535  -22.7052
            45  O5a O    33.1288  -24.6575
            46  C1b C    35.3780  -23.3559
            47  C1b C    36.5028  -22.7052
            48  S2a S    37.6275  -23.3559
            49  C5a C    38.7593  -22.7052
            50  C2b C    39.8840  -23.3559
            51  O5a O    38.7593  -21.4037
            52  C2b C    41.0087  -22.7052
            53  C8y C    42.1333  -23.3559
            54  C8x C    43.2510  -22.7122
            55  C8x C    42.1333  -24.6575
            56  C8y C    44.3827  -23.3559
            57  C8x C    43.2580  -25.3153
            58  C8y C    44.3827  -24.6575
            59  O2a O    45.5074  -22.6981
            60  O1a O    45.5144  -25.3012
            61  C1a C    45.5074  -21.2981
BOND        64
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 2
            54   53  55 1
            55   54  56 1
            56   55  57 2
            57   56  58 2
            58   56  59 1
            59   58  60 1
            60    7   9 1
            61   10  12 1
            62   14  17 1
            63   57  58 1
            64   59  61 1
///
ENTRY       C00407                      Compound
NAME        L-Isoleucine;
            2-Amino-3-methylvaleric acid
FORMULA     C6H13NO2
MASS        131.0946
REMARK      Same as: D00065
REACTION    R02196 R02197 R02199 R02200 R03656 R06726
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko00290  Valine, leucine and isoleucine biosynthesis
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            ko00966  Glucosinolate biosynthesis
            ko00970  Aminoacyl-tRNA biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
ENZYME      1.4.1.9         1.4.3.2         2.6.1.32        2.6.1.42
            6.1.1.5
DBLINKS     CAS: 73-32-5
            PubChem: 3697
            ChEBI: 17191
            KNApSAcK: C00001374
            PDB-CCD: ILE
            3DMET: B01236
            NIKKAJI: J2.818E
ATOM        9
            1   C1c C    22.4922  -17.1397
            2   C1c C    23.6796  -16.4029
            3   C6a C    21.2581  -16.4789
            4   N1a N    22.5391  -18.5377
            5   C1b C    24.9137  -17.0637
            6   C1a C    23.6387  -15.0049
            7   O6a O    20.1001  -17.2742
            8   O6a O    21.2815  -15.0809
            9   C1a C    26.1069  -16.3268
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
///
ENTRY       C00408                      Compound
NAME        L-Pipecolate;
            Pipecolinic acid;
            Pipecolic acid;
            2-Piperidinecarboxylic acid
FORMULA     C6H11NO2
MASS        129.079
REMARK
REACTION    R00459 R02201 R02203 R02204 R02205 R02206 R06742 R08414
            R08415
PATHWAY     ko00310  Lysine degradation
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.5.1.1         1.5.1.21        1.5.3.7         1.5.99.3
DBLINKS     CAS: 3105-95-1
            PubChem: 3698
            ChEBI: 30633 30913
            KNApSAcK: C00000210
            3DMET: B01237
            NIKKAJI: J215.717I
ATOM        9
            1   C1y C    26.4994  -19.8168
            2   C1x C    26.4994  -18.4281
            3   N1x N    25.2938  -20.5175
            4   C6a C    27.6923  -20.4984
            5   C1x C    25.2938  -17.7400
            6   C1x C    24.1070  -19.8168
            7   O6a O    27.6861  -22.0816
            8   O6a O    28.8727  -19.8796
            9   C1x C    24.1070  -18.4281
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 1
///
ENTRY       C00409                      Compound
NAME        Methanethiol;
            Methylmercaptan
FORMULA     CH4S
MASS        48.0034
REACTION    R00651 R00654 R01851 R08635
PATHWAY     ko00270  Cysteine and methionine metabolism
ENZYME      1.8.3.4         2.5.1.49        4.4.1.11
DBLINKS     CAS: 74-93-1
            PubChem: 3699
            ChEBI: 16007
            KNApSAcK: C00001258
            PDB-CCD: MEE
            3DMET: B00105
            NIKKAJI: J1.432J
ATOM        2
            1   C1a C    21.1400  -16.1700
            2   S1a S    22.8200  -16.1700
BOND        1
            1     1   2 1
///
ENTRY       C00410                      Compound
NAME        Progesterone;
            4-Pregnene-3,20-dione
FORMULA     C21H30O2
MASS        314.2246
REMARK      Same as: D00066
REACTION    R02207 R02208 R02209 R02210 R02211 R02212 R02213 R02214
            R02215 R02216 R02218 R02219
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
            ko04114  Oocyte meiosis
            ko04914  Progesterone-mediated oocyte maturation
            ko05200  Pathways in cancer
            ko05215  Prostate cancer
            map07225  Glucocorticoid and meneralocorticoid receptor agonists/antagonists
            map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
ENZYME      1.1.1.145       1.1.1.149       1.3.1.3         1.3.1.30
            1.3.99.6        1.14.13.54      1.14.15.4       1.14.99.4
            1.14.99.9       1.14.99.10      1.14.99.14      5.3.3.1
DBLINKS     CAS: 57-83-0
            PubChem: 3700
            ChEBI: 17026
            PDB-CCD: STR
            3DMET: B01238
            NIKKAJI: J2.329I
ATOM        23
            1   C1y C    23.0350  -18.9936
            2   C1y C    24.2088  -19.6769
            3   C1z C    21.8554  -19.6827
            4   C1x C    23.0233  -17.6271
            5   C1y C    25.4002  -18.9819
            6   C1x C    24.1913  -21.0784
            7   C2y C    21.8554  -21.0375
            8   C1x C    20.6873  -19.0112
            9   C1a C    21.8437  -18.2754
            10  C1x C    24.2030  -16.9322
            11  C1z C    25.4060  -17.6097
            12  C1x C    27.7653  -18.9936
            13  C1x C    23.0409  -21.7092
            14  C2x C    20.6873  -21.7150
            15  C1x C    19.5194  -19.6827
            16  C1y C    26.5974  -16.9263
            17  C1a C    25.3943  -16.2081
            18  C1x C    27.7712  -17.6213
            19  C5x C    19.5194  -21.0375
            20  C5a C    26.6032  -15.5948
            21  O5x O    18.3690  -21.6975
            22  C1a C    25.3885  -14.8823
            23  O5a O    27.8121  -14.8882
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1 #Up
            20   19  21 2
            21   20  22 1
            22   20  23 2
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 1
///
ENTRY       C00411                      Compound
NAME        Sinapoyl-CoA
FORMULA     C32H46N7O20P3S
MASS        973.1731
REMARK
REACTION    R02220 R02221 R02899 R03861 R03965 R06578
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.44        2.1.1.104       2.3.1.106       2.3.1.131
            2.3.1.132       6.2.1.12
DBLINKS     CAS: 54429-80-0
            PubChem: 3701
            ChEBI: 15540
            KNApSAcK: C00007283
            3DMET: B04679
ATOM        63
            1   N4y N    30.8353  -12.0010
            2   C1y C    30.3092  -14.2081
            3   C8y C    28.5736  -12.0010
            4   C8x C    30.8353  -10.6686
            5   O2x O    29.2091  -13.4496
            6   C1y C    29.9129  -15.4174
            7   C8y C    28.5736  -10.6686
            8   N5x N    27.4736  -12.6980
            9   N5x N    29.7352   -9.9785
            10  C1y C    28.1773  -14.2081
            11  C1y C    28.5736  -15.4174
            12  O1a O    30.6578  -16.4696
            13  C8y C    27.4736  -10.0879
            14  C8x C    26.3735  -12.0010
            15  C1b C    26.9543  -13.8528
            16  O2b O    27.9381  -16.4015
            17  N5x N    26.3735  -10.6686
            18  N1a N    27.4189   -8.8236
            19  O2b O    25.2186  -14.6658
            20  P1b P    26.5512  -16.4015
            21  P1b P    23.1893  -14.7273
            22  O1c O    26.5357  -15.1852
            23  O1c O    25.3417  -16.4015
            24  O1c O    26.5512  -17.6792
            25  O2c O    23.1893  -17.3853
            26  O1c O    23.1893  -13.3334
            27  O1c O    21.8569  -14.6658
            28  P1b P    23.1893  -20.1117
            29  O2b O    24.4603  -20.1117
            30  O1c O    23.1499  -21.6150
            31  O1c O    21.8569  -20.1117
            32  C1b C    25.5604  -19.4148
            33  C1d C    26.7220  -20.1117
            34  C1c C    28.2252  -19.4763
            35  C1a C    26.7220  -21.2664
            36  C1a C    26.7220  -18.7177
            37  C5a C    29.3868  -20.1732
            38  O1a O    28.2252  -18.1986
            39  N1b N    30.4870  -19.4763
            40  O5a O    29.3868  -21.4441
            41  C1b C    31.6416  -20.1732
            42  C1b C    32.7349  -19.4763
            43  C5a C    33.8487  -20.1732
            44  N1b N    34.9966  -19.4763
            45  O5a O    33.8487  -21.4441
            46  C1b C    36.1035  -20.1732
            47  C1b C    37.2037  -19.4763
            48  S2a S    38.3652  -20.1732
            49  C5a C    39.5724  -19.4600
            50  C2b C    40.7849  -20.1600
            51  C2b C    41.9973  -19.4600
            52  C8y C    43.2097  -20.1600
            53  O5a O    39.5654  -18.0601
            54  C8x C    43.2097  -21.5599
            55  C8y C    44.4222  -22.2599
            56  C8y C    45.6346  -21.5599
            57  C8y C    45.6346  -20.1600
            58  C8x C    44.4222  -19.4600
            59  O1a O    46.8511  -22.2622
            60  O2a O    46.8511  -19.4577
            61  O2a O    44.4222  -23.6597
            62  C1a C    43.2306  -24.3478
            63  C1a C    46.8511  -18.0577
BOND        66
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  11 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   50  51 2
            54   51  52 1
            55   49  53 2
            56   52  54 2
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   52  58 1
            62   56  59 1
            63   57  60 1
            64   55  61 1
            65   61  62 1
            66   60  63 1
///
ENTRY       C00412                      Compound
NAME        Stearoyl-CoA;
            Stearyl-CoA;
            Stearyl coenzyme A
FORMULA     C39H70N7O17P3S
MASS        1033.3762
REMARK
REACTION    R02222 R02223 R02224 R07761 R08174
PATHWAY     ko01040  Biosynthesis of unsaturated fatty acids
            map01070  Biosynthesis of plant hormones
ENZYME      1.3.1.38        1.14.19.1       2.3.1.119       3.1.2.2
DBLINKS     CAS: 362-66-3
            PubChem: 3702
            ChEBI: 15541
            LIPIDMAPS: LMFA07050004
            3DMET: B04680
            NIKKAJI: J426.067H
ATOM        67
            1   N4y N    -0.2759    1.9448
            2   C1y C    -0.5897    0.6414
            3   C8y C    -1.5897    1.9448
            4   C8x C    -0.2759    2.7034
            5   O2x O    -1.2069    1.0897
            6   C1y C    -0.8138   -0.0621
            7   C8y C    -1.5897    2.7034
            8   N5x N    -2.2448    1.5621
            9   N5x N    -0.9310    3.0828
            10  C1y C    -1.8207    0.6517
            11  C1y C    -1.5793   -0.0621
            12  O1a O    -0.3724   -0.6690
            13  C8y C    -2.2448    3.0793
            14  C8x C    -2.8966    1.9448
            15  C1b C    -2.5207    0.8724
            16  O2b O    -1.9655   -0.6000
            17  N5x N    -2.8966    2.7034
            18  N1a N    -2.2483    3.8276
            19  O2b O    -3.5483    0.3897
            20  P1b P    -2.7621   -0.5966
            21  P1b P    -4.7448    0.3759
            22  O1c O    -2.7793    0.1483
            23  O1c O    -3.4966   -0.6138
            24  O1c O    -2.7690   -1.3483
            25  O2c O    -4.7448   -1.2138
            26  O1c O    -4.7552    1.1069
            27  O1c O    -5.4966    0.3862
            28  P1b P    -4.7379   -2.7414
            29  O2b O    -3.9586   -2.7276
            30  O1c O    -4.7517   -3.6310
            31  O1c O    -5.4931   -2.7276
            32  C1b C    -3.3103   -2.3517
            33  C1d C    -2.6621   -2.7276
            34  C1c C    -2.0138   -2.3517
            35  C1a C    -2.6483   -3.4828
            36  C1a C    -2.6793   -1.9517
            37  C5a C    -1.3621   -2.7276
            38  O1a O    -2.0138   -1.6035
            39  N1b N    -0.7138   -2.3517
            40  O5a O    -1.3621   -3.4793
            41  C1b C    -0.0655   -2.7276
            42  C1b C     0.5862   -2.3517
            43  C5a C     1.2345   -2.7276
            44  N1b N     1.8828   -2.3517
            45  O5a O     1.2345   -3.4759
            46  C1b C     2.5345   -2.7276
            47  C1b C     3.1828   -2.3517
            48  S2a S     3.8345   -2.7276
            49  C5a C     4.4828   -2.3517
            50  C1b C     4.4828   -1.6035
            51  O5a O     5.1310   -2.7276
            52  C1b C     5.1310   -1.2276
            53  C1b C     5.1310   -0.4759
            54  C1b C     5.7828   -0.1034
            55  C1b C     5.7828    0.6483
            56  C1b C     6.4310    1.0241
            57  C1b C     6.4310    1.7724
            58  C1b C     5.7793    2.1483
            59  C1b C     5.7793    2.8966
            60  C1b C     5.1310    3.2724
            61  C1b C     4.4828    2.8966
            62  C1b C     3.8310    3.2724
            63  C1b C     3.8310    4.0241
            64  C1b C     3.1828    4.3966
            65  C1b C     2.5310    4.0241
            66  C1b C     1.8828    4.3966
            67  C1a C     1.2345    4.0241
BOND        69
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   10  11 1
            69   14  17 1
///
ENTRY       C00413                      Compound
NAME        Streptomycin
FORMULA     C21H39N7O12
MASS        581.2657
REMARK      Same as: D08531
COMMENT     Source: Streptomyces griseus [TAX:1911]
REACTION    R02225 R02226 R02227 R02228
PATHWAY     ko00521  Streptomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.7.1.72        2.7.1.87        2.7.7.47        3.1.3.39
DBLINKS     CAS: 57-92-1
            PubChem: 3703
            ChEBI: 17076
            PDB-CCD: SRY
            3DMET: B01239
            NIKKAJI: J4.500D
ATOM        40
            1   C1y C    17.6309  -21.3252
            2   C1y C    18.0352  -20.0882
            3   C1z C    16.3342  -21.3252
            4   O2a O    19.2902  -22.4138
            5   O2a O    19.5520  -18.7440
            6   O2x O    16.9767  -19.3329
            7   C1y C    15.9418  -20.0882
            8   C4a C    15.0437  -22.0450
            9   O1a O    16.3402  -22.5683
            10  C1y C    18.2196  -24.4656
            11  C1y C    19.5222  -17.1380
            12  C1a C    14.7106  -19.6837
            13  O4a O    13.9313  -21.3847
            14  C1y C    18.2196  -25.7741
            15  O2x O    17.0836  -23.8175
            16  C1y C    18.4040  -16.4779
            17  C1y C    20.6582  -16.4779
            18  C1y C    17.0836  -26.4344
            19  C1y C    15.9654  -24.4656
            20  C1y C    18.4040  -15.1695
            21  N1b N    16.5960  -17.2867
            22  C1y C    20.6582  -15.1695
            23  O1a O    21.7764  -17.1203
            24  C1y C    15.9654  -25.7741
            25  O1a O    17.0836  -27.7309
            26  C1b C    14.8474  -23.8175
            27  C1y C    19.5222  -14.5211
            28  O1a O    17.4986  -14.4456
            29  C2c C    15.4778  -16.6385
            30  O1a O    21.7764  -14.5152
            31  O1a O    14.8413  -26.4166
            32  O1a O    13.7231  -24.4656
            33  N1b N    19.5163  -13.2245
            34  N1a N    14.3537  -17.2808
            35  N2a N    15.4837  -15.3420
            36  C2c C    18.3981  -12.5822
            37  N2a N    18.3921  -11.2915
            38  N1a N    17.2799  -13.2304
            39  N1b N    19.4122  -26.4603
            40  C1a C    20.6070  -25.7680
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     3   9 1
            9    10   4 1 #Up
            10   11   5 1 #Down
            11    7  12 1 #Down
            12    8  13 2
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1
            24   18  25 1 #Down
            25   19  26 1 #Down
            26   20  27 1
            27   20  28 1 #Down
            28   21  29 1
            29   22  30 1 #Down
            30   24  31 1 #Up
            31   26  32 1
            32   27  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   33  36 1
            36   36  37 2
            37   36  38 1
            38    6   7 1
            39   19  24 1
            40   22  27 1
            41   14  39 1 #Up
            42   39  40 1
///
ENTRY       C00414                      Compound
NAME        Cyclohexanone
FORMULA     C6H10O
MASS        98.0732
REACTION    R02229 R02231 R02232 R02233 R02234
PATHWAY     ko00930  Caprolactam degradation
ENZYME      1.1.1.90        1.1.1.245       1.3.99.14       1.4.3.12
            1.14.13.22      4.1.3.35
DBLINKS     CAS: 108-94-1
            PubChem: 3704
            ChEBI: 17854
            PDB-CCD: CYH
            3DMET: B00106
            NIKKAJI: J2.872J
ATOM        7
            1   C5x C    26.4600  -19.1589
            2   C1x C    25.2482  -19.8614
            3   C1x C    27.6718  -19.8614
            4   O5x O    26.4658  -17.7599
            5   C1x C    25.2482  -21.2606
            6   C1x C    27.6718  -21.2606
            7   C1x C    26.4600  -21.9630
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   7 1
///
ENTRY       C00415                      Compound
NAME        Dihydrofolate;
            Dihydrofolic acid;
            7,8-Dihydrofolate;
            7,8-Dihydrofolic acid;
            7,8-Dihydropteroylglutamate
FORMULA     C19H21N7O6
MASS        443.1553
REACTION    R00936 R00939 R01670 R02101 R02235 R02236 R02237 R02238
PATHWAY     ko00670  One carbon pool by folate
            ko00790  Folate biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
ENZYME      1.5.1.3         2.1.1.45        2.1.1.54        6.3.2.12
            6.3.2.17        6.3.4.17
DBLINKS     CAS: 4033-27-6
            PubChem: 3705
            ChEBI: 15633
            KNApSAcK: C00007248
            PDB-CCD: DHF
            3DMET: B01240
            NIKKAJI: J373.767E
ATOM        32
            1   C8y C    11.2939  -20.0951
            2   C8y C    11.2939  -18.7455
            3   N1x N    12.3457  -20.8192
            4   N5x N    10.0555  -20.8079
            5   N2x N    12.4333  -18.0972
            6   C8y C    10.0906  -18.0447
            7   C1x C    13.5549  -20.0951
            8   C8y C     8.8872  -20.0776
            9   C2y C    13.5549  -18.7455
            10  N4x N     8.8812  -18.7163
            11  O5x O    10.1082  -16.7529
            12  N1a N     7.6077  -20.7962
            13  C1b C    14.6999  -18.1380
            14  N1b N    15.7864  -18.6989
            15  C8y C    17.1126  -18.1145
            16  C8x C    17.1010  -16.7534
            17  C8x C    18.3045  -18.7982
            18  C8x C    18.3279  -16.0348
            19  C8x C    19.5195  -18.0795
            20  C8y C    19.5079  -16.7007
            21  C5a C    20.7992  -15.9414
            22  N1b N    22.1427  -16.7476
            23  O5a O    20.7875  -14.6794
            24  C1c C    23.4222  -15.9414
            25  C1b C    24.7014  -16.6893
            26  C6a C    23.4162  -14.4052
            27  C1b C    25.8641  -15.8128
            28  O6a O    22.1544  -13.6982
            29  O6a O    24.6664  -13.6866
            30  C6a C    27.0910  -16.6599
            31  O6a O    28.4054  -16.0348
            32  O6a O    27.0850  -18.1317
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1 #Down
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32    7   9 1
            33    8  10 1
            34   19  20 1
///
ENTRY       C00416                      Compound
NAME        Phosphatidate;
            Phosphatidic acid;
            1,2-Diacyl-sn-glycerol 3-phosphate;
            3-sn-Phosphatidate
FORMULA     C5H7O8PR2
REMARK
REACTION    R01310 R01797 R01799 R02051 R02239 R02240 R02241 R02242
            R02760 R04149 R06623 R07398
PATHWAY     ko00561  Glycerolipid metabolism
            ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
            ko04666  Fc gamma R-mediated phagocytosis
            ko04912  GnRH signaling pathway
            ko05200  Pathways in cancer
            ko05212  Pancreatic cancer
ENZYME      2.3.1.51        2.3.1.52        2.7.1.107       2.7.7.41
            3.1.3.4         3.1.4.4         3.1.4.50        3.6.1.26
DBLINKS     PubChem: 3706
            ChEBI: 16337
            LIPIDMAPS: LMGP10010000
ATOM        16
            1   P1b P    28.4113  -17.5905
            2   O2b O    27.0909  -17.5905
            3   O1c O    28.4056  -18.9110
            4   O1c O    29.7378  -17.5905
            5   O1c O    28.4173  -16.2641
            6   C1b C    25.7646  -17.5905
            7   C1c C    25.7470  -15.8258
            8   O7a O    24.2045  -15.7851
            9   C1b C    25.7646  -14.0439
            10  C7a C    22.8781  -15.7851
            11  O7a O    27.0909  -14.0439
            12  O6a O    22.8664  -14.4587
            13  R   R    21.5460  -15.7851
            14  C7a C    28.4113  -14.0439
            15  O6a O    28.4056  -12.7117
            16  R   R    29.7378  -14.0439
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   10  13 1
            13   11  14 1
            14   14  15 2
            15   14  16 1
///
ENTRY       C00417                      Compound
NAME        cis-Aconitate;
            cis-Aconitic acid
FORMULA     C6H6O6
MASS        174.0164
REACTION    R01325 R01900 R02243 R02244
PATHWAY     ko00020  Citrate cycle (TCA cycle)
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko00660  C5-Branched dibasic acid metabolism
            ko00720  Reductive carboxylate cycle (CO2 fixation)
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.1.1.6         4.2.1.3         4.2.1.4         5.3.3.7
DBLINKS     CAS: 585-84-2
            PubChem: 3707
            ChEBI: 32805
            KNApSAcK: C00001177
            3DMET: B00107
            NIKKAJI: J37.488A
ATOM        12
            1   C2c C    22.5011  -16.1837
            2   C1b C    23.2152  -14.9453
            3   C2b C    21.0791  -16.1837
            4   C6a C    23.2152  -17.4157
            5   C6a C    24.6372  -14.9453
            6   C6a C    20.3647  -17.4157
            7   O6a O    22.8549  -18.7854
            8   O6a O    24.6372  -17.4090
            9   O6a O    25.3449  -16.2537
            10  O6a O    25.2815  -13.8533
            11  O6a O    18.9363  -17.4090
            12  O6a O    20.8562  -18.7570
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
///
ENTRY       C00418                      Compound
NAME        (R)-Mevalonate;
            Mevalonic acid;
            3,5-Dihydroxy-3-methylvaleric acid
FORMULA     C6H12O4
MASS        148.0736
REACTION    R02081 R02082 R02245 R02246 R02247
PATHWAY     ko00900  Terpenoid backbone biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.32        1.1.1.33        1.1.1.34        1.1.1.88
            2.7.1.36
DBLINKS     CAS: 17817-88-8
            PubChem: 3708
            ChEBI: 17710 36464
            KNApSAcK: C00001195
            PDB-CCD: MEV
            3DMET: B01241
            NIKKAJI: J5.859I
ATOM        10
            1   C1b C    25.0014  -17.4412
            2   C1d C    26.2096  -16.7436
            3   C1b C    27.4179  -17.4412
            4   C1b C    28.6261  -16.7436
            5   O1a O    29.8342  -17.4412
            6   C1a C    27.1962  -15.6874
            7   O1a O    25.3523  -15.6260
            8   C6a C    23.7933  -16.7436
            9   O6a O    22.6019  -17.4316
            10  O6a O    23.7932  -15.3487
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     1   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C00419                      Compound
NAME        Polynucleotide
FORMULA     C10H17O10PR2(C5H8O6PR)n
REACTION    R02248 R02249 R04368
ENZYME      3.1.3.32        3.1.3.33        3.6.1.30
DBLINKS     PubChem: 3709
            ChEBI: 15986
ATOM        36
            1   C1y C     0.1897   -0.4172
            2   C1y C    -0.0552    0.3414
            3   C1y C     0.9966   -0.4172
            4   O2b O    -0.1931   -2.0207
            5   O2x O     0.5724    0.8000
            6   C1b C    -0.4483    1.1379
            7   C1y C     1.2241    0.3207
            8   O1a O     1.4690   -1.0690
            9   P1b P    -0.1931   -2.8103
            10  O2b O    -1.2379    1.1379
            11  R   R     1.9897    0.5621
            12  O2b O     0.5586   -2.8241
            13  O1c O    -0.1931   -3.6103
            14  O1c O    -0.9897   -2.8103
            15  P1b P    -2.0759    1.1379
            16  C1b C     1.4414   -2.8241
            17  O2b O    -2.0759    1.9966
            18  O1c O    -2.0759    0.3448
            19  O1c O    -2.8690    1.1379
            20  C1y C     1.9862   -3.6172
            21  C1y C    -1.9517    3.5966
            22  C1y C     2.2310   -4.3724
            23  O2x O     2.6138   -3.1552
            24  C1y C    -2.2000    4.3586
            25  C1y C    -1.1448    3.5966
            26  C1y C     3.0379   -4.3724
            27  O1a O     1.8724   -4.9862
            28  C1y C     3.2690   -3.6276
            29  O2x O    -1.5586    4.8207
            30  C1b C    -2.5759    5.1138
            31  C1y C    -0.9138    4.3448
            32  O1a O    -0.6621    2.9586
            33  O1a O     3.5103   -5.0138
            34  R   R     4.0345   -3.3862
            35  O1a O    -3.3690    5.1138
            36  R   R    -0.1517    4.5897
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   17  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -2.6207    2.9862   -1.4276    2.9862
            1     0.5931   -1.0276   -0.6000   -1.0276
            1  n
  ORIGINAL  1    1   2   3   5   6   7   8  10  11  15  17  18  19
  REPEAT    1
///
ENTRY       C00420                      Compound
NAME        Polysaccharide;
            Glycan;
            Polyglycose
FORMULA     C12H22O11(C6H10O5)n
REACTION    R07292
ENZYME      3.1.1.73
DBLINKS     PubChem: 3710
            ChEBI: 18154
ATOM        34
            1   C1y C    19.9500  -18.2000
            2   C1y C    19.9500  -19.6000
            3   C1y C    21.1624  -20.3000
            4   C1y C    22.3749  -19.6000
            5   C1y C    22.3749  -18.2000
            6   O2x O    21.1624  -17.5000
            7   O1a O    18.7376  -20.3000
            8   O1a O    21.1624  -21.6998
            9   O1a O    23.6060  -20.3110
            10  C1b C    18.7376  -17.5000
            11  O1a O    17.5421  -18.1904
            12  O2a O    23.6060  -17.4890
            13  C1y C    25.4484  -16.4390
            14  C1y C    26.6892  -17.1555
            15  C1y C    27.9017  -16.4556
            16  C1y C    27.9019  -15.0556
            17  O2x O    26.6611  -14.3391
            18  C1y C    25.4486  -15.0390
            19  C1b C    24.2646  -14.3551
            20  O1a O    23.0734  -15.0427
            21  O1a O    26.6890  -18.5499
            22  O1a O    29.1326  -17.1668
            23  O2a O    29.1378  -14.3420
            24  C1y C    31.1202  -13.1520
            25  C1y C    32.3583  -13.8671
            26  C1y C    33.5709  -13.1672
            27  C1y C    33.5710  -11.7672
            28  O2x O    32.3329  -11.0522
            29  C1y C    31.1204  -11.7520
            30  C1b C    29.9338  -11.0666
            31  O1a O    28.7438  -11.7534
            32  O1a O    34.8083  -11.0529
            33  O1a O    34.8016  -13.8784
            34  O1a O    32.3581  -15.2599
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     3   8 1
            9     4   9 1
            10    1  10 1
            11   10  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   14  21 1
            23   15  22 1
            24   16  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  29 1
            32   29  30 1
            33   30  31 1
            34   27  32 1
            35   26  33 1
            36   25  34 1
BRACKET     1    24.9900  -18.0600   24.9900  -15.9600
            1    29.9600  -13.0900   29.9600  -14.7700
            1  n
  ORIGINAL  1   13  14  15  16  17  18  19  20  21  22  23
  REPEAT    1
///
ENTRY       C00421                      Compound
NAME        Collagen type V
DBLINKS     PubChem: 3711
///
ENTRY       C00422                      Compound
NAME        Triacylglycerol;
            Triglyceride
FORMULA     C6H5O6R3
REMARK
REACTION    R01350 R01369 R02250 R02251 R02694 R04055 R05333
PATHWAY     ko00561  Glycerolipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.20        2.3.1.77        2.3.1.158       3.1.1.3
            3.1.1.34        3.1.1.79
DBLINKS     PubChem: 3712
            ChEBI: 17855
            LIPIDMAPS: LMGL03010000
ATOM        15
            1   C1c C    25.4742  -16.5259
            2   C1b C    25.4684  -15.0908
            3   C1b C    25.4684  -17.9550
            4   O7a O    24.0450  -16.5200
            5   O7a O    26.8975  -15.0908
            6   O7a O    26.8975  -17.9550
            7   C7a C    23.0300  -16.5259
            8   C7a C    28.3383  -15.0908
            9   C7a C    28.3383  -17.9550
            10  O6a O    23.0358  -15.1316
            11  R   R    21.5950  -16.5259
            12  O6a O    28.3326  -13.6558
            13  R   R    29.7675  -15.0908
            14  O6a O    28.3326  -16.5259
            15  R   R    29.7675  -17.9550
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 2
            14    9  15 1
///
ENTRY       C00423                      Compound
NAME        trans-Cinnamate;
            trans-Cinnamic acid;
            (E)-Cinnamate
FORMULA     C9H8O2
MASS        148.0524
REMARK
REACTION    R00697 R01426 R02252 R02253 R02254 R02255 R02256 R06745
            R06781 R06783 R07796 R08422 R08423
PATHWAY     ko00360  Phenylalanine metabolism
            ko00940  Phenylpropanoid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.31        1.14.12.19      1.14.13.11      1.14.13.14
            2.4.1.177       2.8.3.17        4.3.1.24        4.3.1.25
            6.2.1.12
DBLINKS     CAS: 140-10-3
            PubChem: 3713
            ChEBI: 35697
            KNApSAcK: C00000170
            PDB-CCD: TCA
            3DMET: B00108
            NIKKAJI: J2.024I
ATOM        11
            1   O6a O    13.3700  -16.9400
            2   C6a C    14.5824  -16.2400
            3   C2b C    15.7949  -16.9400
            4   C2b C    17.0073  -16.2400
            5   C8y C    18.2197  -16.9400
            6   O6a O    14.5824  -14.8402
            7   C8x C    18.2197  -18.3399
            8   C8x C    19.4322  -19.0399
            9   C8x C    20.6446  -18.3399
            10  C8x C    20.6446  -16.9400
            11  C8x C    19.4322  -16.2400
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     2   6 2
            6     5   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    5  11 1
///
ENTRY       C00424                      Compound
NAME        (S)-Lactaldehyde;
            L-Lactaldehyde;
            L-2-Hydroxypropionaldehyde
FORMULA     C3H6O2
MASS        74.0368
REACTION    R01446 R02257 R02258 R02259 R02260 R02261 R02262 R02263
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00620  Pyruvate metabolism
ENZYME      1.1.1.55        1.1.1.77        1.2.1.22        1.2.1.49
            4.1.2.17        4.1.2.19        4.1.2.-
DBLINKS     CAS: 3913-64-2
            PubChem: 3714
            ChEBI: 18041
            KNApSAcK: C00019649
            3DMET: B01242
            NIKKAJI: J2.715D
ATOM        5
            1   C1c C    21.4977  -15.8200
            2   C4a C    22.7068  -15.1190
            3   C1a C    20.2823  -15.1190
            4   O1a O    21.4977  -17.4319
            5   O4a O    23.9156  -15.8200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
///
ENTRY       C00426                      Compound
NAME        Dermatan sulfate;
            Chondroitin sulfate B;
            beta-Heparin
FORMULA     (C28H42N2O31S3)n
REMARK
REACTION    R07820
PATHWAY     ko00531  Glycosaminoglycan degradation
            ko01100  Metabolic pathways
ENZYME      3.2.-.-
DBLINKS     CAS: 24967-94-0
            PubChem: 3716
            ChEBI: 18376
            NIKKAJI: J290.950B
ATOM        66
            1   C1y C    -1.1414   -1.3621
            2   C1y C    -0.5207   -1.0035
            3   C1y C    -1.7621   -1.0035
            4   O2a O    -1.1414   -2.3897
            5   C1y C    -0.5207   -0.2862
            6   N1b N     0.1000   -1.3621
            7   C1y C    -1.7621   -0.2862
            8   O2a O    -2.3862   -1.3621
            9   C1y C    -2.0241   -2.9000
            10  O2a O     0.3655    0.2241
            11  O2x O    -1.1414    0.0724
            12  C5a C     0.1000   -2.0793
            13  C1b C    -2.3862    0.0724
            14  S4a S    -3.0103   -1.0035
            15  C1y C    -2.0241   -3.6172
            16  O2x O    -2.6448   -2.5414
            17  C1y C     1.2483    0.7345
            18  C1a C     0.7207   -2.4379
            19  O5a O    -0.5207   -2.4379
            20  O1a O    -3.1034    0.0793
            21  O1d O    -3.3724   -1.6241
            22  O1d O    -3.6310   -0.6448
            23  O1d O    -2.6552   -0.3793
            24  C1y C    -2.6448   -3.9759
            25  O2a O    -1.4034   -3.9724
            26  C1y C    -3.2655   -2.9000
            27  C1y C     1.2483    1.4517
            28  C1y C     1.8724    0.3759
            29  C1y C    -3.2655   -3.6172
            30  O1a O    -2.6448   -4.6897
            31  S4a S    -0.8966   -4.4793
            32  C6a C    -3.8862   -2.5379
            33  O2x O     1.8724    1.8103
            34  C6a C     0.6276    1.8103
            35  C1y C     2.4931    0.7345
            36  O1a O     1.8724   -0.3414
            37  O1a O    -3.8862   -3.9759
            38  O1d O    -0.3897   -3.9655
            39  O1d O    -1.4103   -4.9862
            40  O1d O    -0.3897   -4.9862
            41  O6a O    -3.8862   -1.8207
            42  O6a O    -4.5103   -2.8966
            43  C1y C     2.4931    1.4517
            44  O6a O     0.6310    2.5276
            45  O6a O     0.0069    1.4517
            46  O1a O     3.1138    0.3759
            47  Z   *    -5.4310   -3.9759
            48  O2a O     3.3759    1.9621
            49  C1y C     3.3759    2.9897
            50  C1y C     3.9966    3.3483
            51  C1y C     2.7552    3.3483
            52  C1x C     3.9966    4.0655
            53  N1b N     4.6172    2.9897
            54  C1y C     2.7552    4.0655
            55  O1a O     2.1345    2.9897
            56  O2x O     3.3759    4.4241
            57  Z   *     5.3310    4.8345
            58  C5a C     4.6172    2.2724
            59  C1b C     2.1345    4.4241
            60  C1a C     5.2379    1.9172
            61  O5a O     3.9966    1.9138
            62  O2a O     1.4138    4.4241
            63  S4a S     0.6966    4.4241
            64  O1d O     0.6931    3.7069
            65  O1d O     0.6931    5.1414
            66  O1d O    -0.0207    4.4276
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1 #Up
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   17  10 1 #Down
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   14  23 2
            23   15  24 1
            24   15  25 1 #Down
            25   16  26 1
            26   17  27 1
            27   17  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   26  32 1 #Down
            32   27  33 1
            33   27  34 1 #Up
            34   28  35 1
            35   28  36 1 #Up
            36   29  37 1 #Down
            37   31  38 1
            38   31  39 2
            39   31  40 2
            40   32  41 1
            41   32  42 2
            42   33  43 1
            43   34  44 1
            44   34  45 2
            45   35  46 1 #Down
            46   37  47 1
            47   43  48 1 #Up
            48   49  48 1 #Up
            49   49  50 1
            50   49  51 1
            51   50  52 1
            52   50  53 1 #Down
            53   51  54 1
            54   51  55 1 #Up
            55   52  56 1
            56   52  57 1
            57   53  58 1
            58   54  59 1 #Up
            59   58  60 1
            60   58  61 2
            61   59  62 1
            62   62  63 1
            63   63  64 1
            64   63  65 2
            65   63  66 2
            66    7  11 1
            67   26  29 1
            68   35  43 1
            69   54  56 1
BRACKET     1    -4.7138   -4.3276   -4.7138   -3.6069
            1     4.5793    4.8172    4.5793    4.0966
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  48  49
            1   50  51  52  53  54  55  56  58  59  60  61  62  63  64  65  66
  REPEAT    1
///
ENTRY       C00427                      Compound
NAME        Prostaglandin H2;
            (5Z,13E)-(15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-
            dienoate;
            (5Z,13E,15S)-9alpha,11alpha-Epidioxy-15-hydroxyprosta-5,13-dienoate;
            PGH2
FORMULA     C20H32O5
MASS        352.225
REMARK
REACTION    R00073 R01599 R02264 R02265 R02266 R02267 R02268
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
            map07034  Eicosanoids
            map07035  Prostaglandins
ENZYME      1.14.99.1       5.3.99.2        5.3.99.3        5.3.99.4
            5.3.99.5
DBLINKS     CAS: 42935-17-1
            PubChem: 3717
            ChEBI: 15554
            LIPIDMAPS: LMFA03010010
            LipidBank: XPR1798
            3DMET: B01243
            NIKKAJI: J16.429A
ATOM        25
            1   C1y C    22.0683  -14.7876
            2   C1y C    22.0626  -16.1406
            3   C1y C    20.7794  -14.3736
            4   C1b C    23.4504  -13.5629
            5   C1y C    20.7911  -16.5665
            6   C2b C    23.2348  -16.8114
            7   C1x C    19.9921  -15.4758
            8   O2x O    19.4381  -14.3736
            9   C2b C    24.6110  -14.2452
            10  O2x O    19.4497  -16.5605
            11  C2b C    24.4011  -16.1406
            12  C2b C    25.9466  -14.2452
            13  C1c C    25.5676  -16.8114
            14  C1b C    27.1071  -13.5629
            15  C1b C    26.7339  -16.1406
            16  O1a O    25.5676  -18.1585
            17  C1b C    28.2677  -14.2335
            18  C1b C    27.9003  -16.8114
            19  C1b C    29.4282  -13.5570
            20  C1b C    29.0783  -16.1406
            21  C6a C    30.5888  -14.2219
            22  C1b C    30.2331  -16.8114
            23  O6a O    31.7786  -13.5163
            24  O6a O    30.6005  -15.5925
            25  C1a C    31.4111  -16.1406
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
            26    8  10 1
///
ENTRY       C00429                      Compound
NAME        5,6-Dihydrouracil;
            Dihydro-2,4(1H,3H)-pyrimidinedione;
            Dihydrouracile;
            Dihydrouracil;
            5,6-Dihydro-2,4-dihydroxypyrimidine;
            Hydrouracil;
            2,4-Dioxotetrahydropyrimidine
FORMULA     C4H6N2O2
MASS        114.0429
REACTION    R00975 R00977 R00978 R02269 R04346
PATHWAY     ko00240  Pyrimidine metabolism
            ko00410  beta-Alanine metabolism
            ko00770  Pantothenate and CoA biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.1         1.3.1.2         1.3.3.7         2.4.2.20
            3.5.2.2
DBLINKS     CAS: 504-07-4
            PubChem: 3718
            ChEBI: 15901
            PDB-CCD: DUC
            3DMET: B00109
            NIKKAJI: J11.667J
ATOM        8
            1   N1x N    24.2869  -16.7907
            2   C5x C    25.5036  -16.0890
            3   C5x C    24.2869  -18.2066
            4   C1x C    26.7263  -16.7907
            5   O5x O    25.4970  -14.7630
            6   N1x N    25.5036  -18.9210
            7   O5x O    23.0705  -18.9016
            8   C1x C    26.7263  -18.2066
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   8 1
///
ENTRY       C00430                      Compound
NAME        5-Aminolevulinate;
            5-Amino-4-oxopentanoate;
            5-Amino-4-oxovaleric acid
FORMULA     C5H9NO3
MASS        131.0582
REMARK      Same as: D07567
REACTION    R00036 R00830 R02271 R02272
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00860  Porphyrin and chlorophyll metabolism
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko02010  ABC transporters
ENZYME      2.3.1.37        2.6.1.43        4.2.1.24        5.4.3.8
DBLINKS     CAS: 106-60-5
            PubChem: 3719
            ChEBI: 17549
            KNApSAcK: C00007378
            3DMET: B00110
            NIKKAJI: J38.537I
ATOM        9
            1   C5a C    20.9136  -15.7908
            2   C1b C    22.1247  -16.4865
            3   C1b C    19.6961  -16.4865
            4   O5a O    20.9136  -14.5265
            5   C1b C    23.3359  -15.7908
            6   N1a N    18.4850  -15.7908
            7   C6a C    24.5534  -16.4865
            8   O6a O    25.7645  -15.7908
            9   O6a O    24.5534  -17.9608
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C00431                      Compound
NAME        5-Aminopentanoate;
            5-Aminopentanoic acid;
            5-Aminovaleric acid
FORMULA     C5H11NO2
MASS        117.079
REMARK
REACTION    R02273 R02274 R02276 R02825
PATHWAY     ko00310  Lysine degradation
            ko00330  Arginine and proline metabolism
ENZYME      1.4.1.12        1.21.4.1        2.6.1.48        3.5.1.30
            3.5.1.63
DBLINKS     CAS: 660-88-8
            PubChem: 3720
            ChEBI: 15887
            LIPIDMAPS: LMFA01100040
            PDB-CCD: DAV
            3DMET: B00111
            NIKKAJI: J38.132B
ATOM        8
            1   C1b C    23.3069  -17.2575
            2   C1b C    22.0976  -16.5563
            3   C6a C    24.5225  -16.5563
            4   C1b C    20.8886  -17.2575
            5   O6a O    25.7318  -17.2575
            6   O6a O    24.5225  -15.1542
            7   C1b C    19.6728  -16.5563
            8   N1a N    18.4637  -17.2575
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
///
ENTRY       C00433                      Compound
NAME        2,5-Dioxopentanoate;
            2-Oxoglutarate semialdehyde
FORMULA     C5H6O4
MASS        130.0266
REACTION    R00264 R02278 R02279 R02280
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.26        3.5.4.22        4.2.1.41        4.2.1.43
DBLINKS     PubChem: 3722
            ChEBI: 17415
            PDB-CCD: DO4
            3DMET: B00112
            NIKKAJI: J2.593.782A
ATOM        9
            1   C5a C    22.7257  -16.5070
            2   C6a C    23.9354  -15.8055
            3   C1b C    21.5094  -15.8055
            4   O5a O    22.7257  -17.9034
            5   O6a O    25.1453  -16.5070
            6   O6a O    23.9354  -14.4027
            7   C1b C    20.2997  -16.5070
            8   C4a C    19.0899  -15.8055
            9   O4a O    19.0899  -14.4027
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 2
///
ENTRY       C00434                      Compound
NAME        Double-stranded DNA
FORMULA     C10H17O8PR2(C5H8O5PR)n. C10H17O7PR2(C5H8O6PR)n
PATHWAY     ko05322  Systemic lupus erythematosus
DBLINKS     PubChem: 3723
            ChEBI: 4705
ATOM        66
            1   C1y C    -2.7724    0.4759
            2   C1y C    -2.5448   -0.2379
            3   O2x O    -2.1724    0.9138
            4   C1b C    -3.4828    0.7138
            5   C1x C    -1.7897   -0.2379
            6   O2b O    -2.9862   -0.8414
            7   C1y C    -1.5586    0.4759
            8   O2b O    -4.6621    1.4517
            9   P1b P    -2.9931   -1.5897
            10  R   R    -0.8483    0.7138
            11  P1b P    -4.6655    2.1966
            12  O2b O    -2.9310   -2.3828
            13  O1c O    -3.7379   -1.5862
            14  O1c O    -2.2379   -1.5897
            15  O2b O    -4.6621    2.9483
            16  O1c O    -5.4172    2.2000
            17  O1c O    -3.9207    2.1966
            18  C1b C    -1.8931   -3.8862
            19  C1y C    -4.2241    3.5483
            20  C1y C    -1.1759   -4.1172
            21  C1y C    -4.4517    4.2586
            22  C1x C    -3.4724    3.5483
            23  O2x O    -0.5759   -3.6793
            24  C1y C    -0.9552   -4.8345
            25  O2x O    -3.8448    4.6897
            26  C1b C    -5.1621    4.4966
            27  C1y C    -3.2414    4.2586
            28  C1y C     0.0310   -4.1172
            29  C1x C    -0.2000   -4.8345
            30  O1a O    -1.3931   -5.4379
            31  O1a O    -5.7172    3.9966
            32  R   R    -2.5310    4.4966
            33  R   R     0.7379   -3.8862
            34  C1y C     3.4034    0.2552
            35  C1y C     3.1966   -0.3931
            36  O2x O     2.8552    0.6517
            37  C1b C     4.0483    0.4655
            38  C1x C     2.5138   -0.3931
            39  O2b O     3.5966   -0.9448
            40  C1y C     2.3034    0.2552
            41  O2b O     4.2000    1.0000
            42  P1b P     3.6000   -1.6241
            43  R   R     1.0862    0.6793
            44  P1b P     1.9379    1.9724
            45  O2b O     3.6000   -2.4345
            46  O1c O     4.2793   -1.6241
            47  O1c O     2.9172   -1.6241
            48  O2b O     1.9379    2.6517
            49  O1c O     2.6172    1.9759
            50  O1c O     1.2621    1.9724
            51  C1b C     4.9034   -3.3759
            52  C1y C     1.5310    3.2000
            53  C1y C     4.2586   -3.5862
            54  C1y C     1.7414    3.8448
            55  C1x C     0.8517    3.2000
            56  O2x O     3.7103   -3.1931
            57  C1y C     4.0517   -4.2379
            58  O2x O     1.1931    4.2448
            59  C1b C     2.3828    4.0621
            60  C1y C     0.6414    3.8448
            61  C1y C     3.1517   -3.5862
            62  C1x C     3.3655   -4.2379
            63  O1a O     4.4517   -4.7897
            64  O1a O     2.8931    3.6103
            65  R   R    -0.7862    4.2310
            66  R   R     1.7690   -2.9931
BOND        70
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   19  15 1 #Down
            19   20  18 1 #Up
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1 #Up
            33   34  35 1
            34   34  36 1
            35   34  37 1 #Down
            36   35  38 1
            37   35  39 1 #Up
            38   36  40 1
            39   37  41 1
            40   39  42 1
            41   40  43 1 #Down
            42   41  44 1
            43   42  45 1
            44   42  46 1
            45   42  47 2
            46   44  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1
            50   52  48 1 #Up
            51   53  51 1 #Down
            52   52  54 1
            53   52  55 1
            54   53  56 1
            55   53  57 1
            56   54  58 1
            57   54  59 1 #Down
            58   55  60 1
            59   56  61 1
            60   57  62 1
            61   57  63 1 #Up
            62   59  64 1
            63   60  65 1 #Down
            64   61  66 1 #Down
            65    5   7 1
            66   25  27 1
            67   28  29 1
            68   38  40 1
            69   58  60 1
            70   61  62 1
BRACKET     1    -3.9690    0.6793   -3.9690    1.5000
            1    -2.0000   -3.2517   -2.8379   -3.2517
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   9  10  12  13  14
  REPEAT    1
            2     3.0310    1.0207    3.0310    1.7483
            2     4.3207   -2.5310    4.3207   -3.2621
            2  n
  ORIGINAL  2   34  35  36  37  38  39  40  41  42  43  45  46  47
  REPEAT    2
///
ENTRY       C00435                      Compound
NAME        Oxidized rubredoxin
REACTION    R01347 R02000 R02002 R02281 R02879 R04102 R05489 R05490
            R05491 R05743
PATHWAY     ko00071  Fatty acid metabolism
ENZYME      1.14.15.2       1.14.15.3       1.14.15.-       1.15.1.2
            1.18.1.1        1.18.1.4
DBLINKS     PubChem: 3724
///
ENTRY       C00436                      Compound
NAME        N-Carbamoylputrescine
FORMULA     C5H13N3O
MASS        131.1059
REACTION    R01152 R01399 R01416
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.3.6         3.5.1.53        3.5.3.12
DBLINKS     CAS: 6851-51-0
            PubChem: 3725
            ChEBI: 17902
            KNApSAcK: C00001404
            3DMET: B00113
            NIKKAJI: J492.784B
ATOM        9
            1   C1b C    26.3752  -16.6971
            2   N1b N    27.5131  -17.5049
            3   C1b C    25.2669  -17.3397
            4   C5a C    29.3111  -16.6323
            5   C1b C    24.1526  -16.6971
            6   N1a N    30.4194  -17.4828
            7   O5a O    29.3111  -15.3529
            8   C1b C    23.0444  -17.3397
            9   N1a N    21.9361  -16.6971
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
///
ENTRY       C00437                      Compound
NAME        N-Acetylornithine;
            N2-Acetyl-L-ornithine
FORMULA     C7H14N2O3
MASS        174.1004
REACTION    R00669 R02282 R02283 R07245
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.3.9         2.3.1.35        2.6.1.11        3.5.1.14
            3.5.1.16
DBLINKS     CAS: 6205-08-9
            PubChem: 3726
            ChEBI: 16543
            PDB-CCD: AOR
            3DMET: B00114
            NIKKAJI: J37.495D
ATOM        12
            1   C1c C    20.9363  -15.5589
            2   N1b N    20.9426  -17.1507
            3   C6a C    19.7392  -14.8648
            4   C1b C    22.1397  -14.8648
            5   C5a C    19.7392  -17.8446
            6   O6a O    19.7520  -13.3876
            7   O6a O    18.5421  -15.5652
            8   C1b C    23.3368  -15.5525
            9   C1a C    19.7455  -19.3726
            10  O5a O    18.5421  -17.1569
            11  C1b C    24.5337  -14.8585
            12  N1a N    25.7373  -15.5525
BOND        11
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    8  11 1
            11   11  12 1
///
ENTRY       C00438                      Compound
NAME        N-Carbamoyl-L-aspartate
FORMULA     C5H8N2O5
MASS        176.0433
REACTION    R00484 R01397 R01993 R02284
PATHWAY     ko00240  Pyrimidine metabolism
            ko00250  Alanine, aspartate and glutamate metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.3.2         3.5.1.7         3.5.2.3         3.5.2.4
DBLINKS     PubChem: 3727
            ChEBI: 15859
            KNApSAcK: C00007265
            PDB-CCD: NCD
            3DMET: B00115
            NIKKAJI: J39.568D
ATOM        12
            1   C1c C    25.6050  -16.0562
            2   C1b C    26.8204  -16.7507
            3   N1b N    24.3260  -16.8206
            4   C6a C    25.6050  -14.6540
            5   C6a C    28.0295  -16.0562
            6   C5a C    24.3259  -18.1526
            7   O6a O    26.8204  -13.8896
            8   O6a O    24.3959  -13.8896
            9   O6a O    29.3083  -16.7571
            10  O6a O    28.0229  -14.8638
            11  N1a N    25.5351  -18.9170
            12  O5a O    23.1169  -18.9236
BOND        11
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
///
ENTRY       C00439                      Compound
NAME        N-Formimino-L-glutamate;
            N-Formimidoyl-L-glutamate
FORMULA     C6H10N2O4
MASS        174.0641
REACTION    R02285 R02286 R02287 R02288
PATHWAY     ko00340  Histidine metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.2.5         3.5.2.7         3.5.3.8         3.5.3.13
DBLINKS     PubChem: 3728
            ChEBI: 7274
            PDB-CCD: NIG
            3DMET: B00116
            NIKKAJI: J193.205E
ATOM        12
            1   C1c C    21.2328  -15.4826
            2   C1b C    22.6031  -15.4762
            3   N1b N    20.6482  -16.9535
            4   C6a C    20.0951  -14.7221
            5   C1b C    23.2821  -14.2882
            6   C2b C    21.4969  -18.0282
            7   O6a O    20.0826  -13.2196
            8   O6a O    18.8694  -15.3254
            9   C6a C    24.6460  -14.2882
            10  N2a N    20.9876  -19.2981
            11  O6a O    25.4012  -15.5400
            12  O6a O    25.3250  -13.0939
BOND        11
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    9  11 1
            11    9  12 2
///
ENTRY       C00440                      Compound
NAME        5-Methyltetrahydrofolate
FORMULA     C20H25N7O6
MASS        459.1866
REACTION    R00946 R01217 R01224 R02289 R02573 R02912 R07168
PATHWAY     ko00670  One carbon pool by folate
            ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.5.1.20        1.5.7.1         2.1.1.13        2.1.1.19
            2.1.1.-
DBLINKS     CAS: 134-35-0
            PubChem: 3729
            ChEBI: 15641
            KNApSAcK: C00007252
            3DMET: B04681
            NIKKAJI: J356.349I
ATOM        33
            1   C8y C    18.8037  -15.1773
            2   C8y C    18.8037  -16.5610
            3   N1x N    20.0088  -14.4824
            4   N5x N    17.6106  -14.5009
            5   N1y N    20.0151  -17.2620
            6   C8y C    17.6106  -17.2681
            7   C1x C    21.2299  -15.2512
            8   C8y C    16.4239  -15.1773
            9   C1y C    21.1957  -16.4995
            10  C1a C    20.0115  -18.6209
            11  N4x N    16.4239  -16.5610
            12  O5x O    17.6512  -18.6272
            13  N1a N    15.2431  -14.5009
            14  C1b C    22.3887  -17.1697
            15  N1b N    23.5694  -16.4625
            16  C8y C    24.9222  -16.4625
            17  C8x C    25.6295  -15.2291
            18  C8x C    25.5986  -17.7047
            19  C8x C    26.9332  -15.2512
            20  C8x C    26.8840  -17.7047
            21  C8y C    27.6834  -16.4872
            22  C5a C    29.0422  -16.5509
            23  N1b N    30.4260  -17.2066
            24  O5a O    29.0266  -15.2449
            25  C1c C    32.3939  -16.1735
            26  C1b C    33.5868  -16.8499
            27  C6a C    32.3876  -14.8021
            28  C1b C    34.7674  -16.1612
            29  O6a O    33.5744  -14.1135
            30  O6a O    31.1945  -14.1257
            31  C6a C    35.9543  -16.8376
            32  O6a O    35.9605  -18.2027
            33  O6a O    37.1350  -16.1429
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   25  23 1 #Up
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   28  31 1
            31   31  32 1
            32   31  33 2
            33    7   9 1
            34    8  11 1
            35   20  21 2
///
ENTRY       C00441                      Compound
NAME        L-Aspartate 4-semialdehyde;
            Aspartate beta-semialdehyde;
            L-Aspartic 4-semialdehyde
FORMULA     C4H7NO3
MASS        117.0426
REACTION    R01773 R01775 R02291 R02292 R02293 R06977 R08568 R08650
            R09079 R09080
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00270  Cysteine and methionine metabolism
            ko00300  Lysine biosynthesis
            ko00330  Arginine and proline metabolism
            ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.3         1.2.1.11        2.6.1.46        2.6.1.76
            4.1.2.-         4.2.1.52
DBLINKS     PubChem: 3730
            ChEBI: 13086 18051
            KNApSAcK: C00007469
            3DMET: B00117
            NIKKAJI: J457.019G
ATOM        8
            1   O6a O    18.5500  -17.5000
            2   C6a C    19.7624  -16.8000
            3   C1c C    20.9749  -17.5000
            4   C1b C    22.1873  -16.8000
            5   C4a C    23.3997  -17.5000
            6   O6a O    19.7624  -15.4002
            7   O4a O    23.3997  -18.8999
            8   N1a N    20.9749  -18.8998
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     5   7 2
            7     3   8 1 #Down
///
ENTRY       C00444                      Compound
NAME        5'-Phosphooligoribonucleotide
FORMULA     C10H19O16P3R2(C5H8O6PR)n
DBLINKS     PubChem: 3732
ATOM        44
            1   O1c O    34.6500  -23.8700
            2   P1b P    32.8300  -23.8700
            3   O1c O    31.4300  -23.8700
            4   O1c O    32.8300  -25.2700
            5   C1y C    32.8300  -21.0700
            6   C1y C    34.2300  -21.0700
            7   C1y C    34.6500  -19.7400
            8   O2x O    33.5300  -18.9000
            9   C1y C    32.4100  -19.7400
            10  R   R    35.9800  -19.3200
            11  O1a O    35.0700  -22.1900
            12  O2b O    32.8300  -22.4700
            13  O2b O    30.1000  -18.9000
            14  P1b P    27.7200  -18.9000
            15  O1c O    26.3200  -18.9000
            16  O1c O    27.7200  -20.3000
            17  C1y C    27.7200  -16.1000
            18  C1y C    29.1200  -16.1000
            19  C1y C    29.5400  -14.7700
            20  O2x O    28.4200  -13.9300
            21  C1y C    27.3000  -14.7700
            22  R   R    30.8700  -14.3500
            23  O1a O    29.9600  -17.2200
            24  O2b O    27.7200  -17.5000
            25  C1y C    22.0500  -10.9200
            26  C1y C    23.4500  -10.9200
            27  C1y C    23.8700   -9.5900
            28  O2x O    22.7500   -8.7500
            29  C1y C    21.6300   -9.5900
            30  R   R    25.2000   -9.1700
            31  O1a O    24.2900  -12.0400
            32  O2b O    22.0500  -12.3200
            33  P1b P    22.0500  -13.7200
            34  O1c O    20.6500  -13.7200
            35  O2b O    24.7100  -13.7200
            36  O1c O    22.0500  -15.1200
            37  O2b O    19.2500   -8.8900
            38  P1b P    17.8500   -8.8900
            39  O1c O    16.4500   -8.8900
            40  O1c O    17.8500   -7.4900
            41  O1c O    17.8500  -10.2900
            42  C1b C    20.6500   -8.8900
            43  C1b C    26.1100  -13.7200
            44  C1b C    31.5000  -18.9000
BOND        46
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     5   9 1
            9     7  10 1 #Up
            10    6  11 1 #Down
            11    5  12 1 #Down
            12    2  12 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   17  21 1
            21   19  22 1 #Up
            22   18  23 1 #Down
            23   17  24 1 #Down
            24   14  24 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   25  29 1
            30   27  30 1 #Up
            31   26  31 1 #Down
            32   25  32 1 #Down
            33   32  33 1
            34   33  34 2
            35   33  35 1
            36   33  36 1
            37   37  38 1
            38   38  39 2
            39   38  40 1
            40   38  41 1
            41   37  42 1
            42   29  42 1 #Up
            43   35  43 1
            44   21  43 1 #Up
            45   13  44 1
            46    9  44 1 #Up
BRACKET     1    24.2200  -14.7000   24.2200  -12.8800
            1    28.6300  -17.5700   28.6300  -19.6700
            1  n
  ORIGINAL  1   14  15  16  17  18  19  20  21  22  23  24  35  43
  REPEAT    1
///
ENTRY       C00445                      Compound
NAME        5,10-Methenyltetrahydrofolate
FORMULA     C20H22N7O6
MASS        456.1632
REACTION    R01218 R01220 R01655 R02300 R02301 R02302 R04326
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
            ko00670  One carbon pool by folate
            ko01100  Metabolic pathways
ENZYME      1.5.1.5         1.5.1.15        2.1.2.2         2.1.2.10
            3.5.4.9         4.1.99.3 (C)    4.3.1.4         6.3.3.2
DBLINKS     PubChem: 3733
            ChEBI: 15638
            KNApSAcK: C00019687
            3DMET: B04682
            NIKKAJI: J1.213.619F
ATOM        33
            1   C8y C    12.0400  -18.9000
            2   N4x N    12.0400  -20.3000
            3   C8y C    13.2524  -21.0000
            4   C8y C    14.4649  -20.3000
            5   C8y C    14.4649  -18.9000
            6   N5x N    13.2524  -18.2000
            7   N2y N    15.6773  -21.0000 #+
            8   C1y C    16.8897  -20.3000
            9   C1x C    16.8897  -18.9000
            10  N1x N    15.6773  -18.2000
            11  C2x C    15.9684  -22.3694
            12  N1y N    17.3607  -22.5158
            13  C1x C    17.9302  -21.2368
            14  N1a N    10.8276  -18.2000
            15  O5x O    13.2524  -22.3998
            16  C8y C    18.0711  -23.7460
            17  C8x C    17.3753  -24.9511
            18  C8x C    18.0753  -26.1636
            19  C8y C    19.4753  -26.1635
            20  C8x C    20.1711  -24.9584
            21  C8x C    19.4711  -23.7459
            22  C5a C    20.1786  -27.3815
            23  N1b N    21.5600  -27.3812
            24  O5a O    19.4792  -28.5933
            25  C1c C    22.2554  -28.5851
            26  C1b C    23.6598  -28.5849
            27  C6a C    21.5675  -29.7767
            28  O6a O    20.1603  -29.7770
            29  O6a O    22.2543  -30.9657
            30  C1b C    24.8724  -29.2600
            31  C6a C    26.0849  -28.5600
            32  O6a O    27.2973  -29.2600
            33  O6a O    26.0849  -27.1602
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13   11  12 1
            14   12  13 1
            15    8  13 1
            16    1  14 1
            17    3  15 2
            18   12  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  26 1 #Up
            30   25  27 1
            31   27  28 2
            32   27  29 1
            33   26  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2
///
ENTRY       C00446                      Compound
NAME        alpha-D-Galactose 1-phosphate;
            alpha-D-Galactopyranose 1-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R00502 R00955 R01092 R02329 R05326 R06057
PATHWAY     ko00052  Galactose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.1.211       2.7.1.6         2.7.7.10        2.7.7.12
            2.7.7.32
DBLINKS     CAS: 2255-14-3
            PubChem: 3734
            ChEBI: 17973
            KNApSAcK: C00007391
            PDB-CCD: GL1
            3DMET: B01244
            NIKKAJI: J92.787B
ATOM        16
            1   C1y C    22.5082  -15.4748
            2   O2x O    21.2855  -14.7696
            3   C1y C    22.5082  -16.8788
            4   O2b O    23.7309  -14.7696
            5   C1y C    20.0626  -15.4748
            6   C1y C    21.2855  -17.5904
            7   O1a O    23.7309  -17.5904
            8   P1b P    25.1348  -14.7696
            9   C1y C    20.0626  -16.8788
            10  C1b C    18.8594  -14.7696
            11  O1a O    21.2855  -18.9941
            12  O1c O    26.5451  -14.7696
            13  O1c O    25.1348  -13.2257
            14  O1c O    25.1348  -16.1799
            15  O1a O    18.8594  -17.5904
            16  O1a O    17.7985  -15.5007
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Up
            15   10  16 1
            16    6   9 1
///
ENTRY       C00447                      Compound
NAME        Sedoheptulose 1,7-bisphosphate;
            D-Sedoheptulose 1,7-bisphosphate;
            D-altro-Heptulose 1,7-biphosphate
FORMULA     C7H16O13P2
MASS        370.0066
REACTION    R01829 R01843 R01845
PATHWAY     ko00710  Carbon fixation in photosynthetic organisms
            ko01100  Metabolic pathways
ENZYME      2.7.1.11        3.1.3.11        3.1.3.37        4.1.2.13
DBLINKS     CAS: 815-91-8
            PubChem: 3735
            ChEBI: 17969
            3DMET: B04683
            NIKKAJI: J604.571E
ATOM        22
            1   P1b P    23.3663  -31.3461
            2   O2b O    24.6682  -31.3287
            3   O1c O    23.3723  -33.0099
            4   O1c O    23.3489  -29.9567
            5   O1c O    21.8310  -31.3227
            6   C1b C    25.7307  -30.6164
            7   C1c C    25.7307  -29.3438
            8   C1c C    25.7307  -28.0770
            9   O1a O    26.9975  -29.3438
            10  C1c C    25.7307  -26.8044
            11  O1a O    26.9975  -28.0770
            12  C1c C    25.7307  -25.5376
            13  O1a O    26.9975  -26.8044
            14  C5a C    25.7307  -24.2650
            15  O1a O    24.4581  -25.5376
            16  C1b C    25.7307  -21.8773
            17  O5a O    26.9975  -24.2650
            18  O2b O    26.8340  -21.2351
            19  P1b P    28.1008  -21.2411
            20  O1c O    29.5253  -21.1943
            21  O1c O    28.0541  -19.6414
            22  O1c O    28.0483  -22.8230
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
///
ENTRY       C00448                      Compound
NAME        trans,trans-Farnesyl diphosphate;
            Farnesyl diphosphate;
            Farnesyl pyrophosphate;
            2-trans,6-trans-Farnesyl diphosphate;
            (2E,6E)-Farnesyl diphosphate
FORMULA     C15H28O7P2
MASS        382.131
REMARK
REACTION    R00702 R02003 R02061 R02303 R02305 R02306 R02307 R02309
            R02310 R02311 R05555 R06223 R06523 R07630 R07647 R07648
            R07649 R07652 R07830 R08144 R08370 R08373 R08374 R08540
            R08541 R08542 R08543 R08545 R08546 R08691 R08695 R08696
            R08697 R08746 R09064 R09065 R09140
PATHWAY     ko00100  Steroid biosynthesis
            ko00900  Terpenoid backbone biosynthesis
            ko00906  Carotenoid biosynthesis
            ko00909  Sesquiterpenoid biosynthesis
            ko00981  Insect hormone biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.10        2.5.1.21        2.5.1.29        2.5.1.31
            2.5.1.-         2.7.4.18        3.1.7.1         4.2.3.6
            4.2.3.7         4.2.3.9         4.2.3.13        4.2.3.21
            4.2.3.22        4.2.3.23        4.2.3.24        4.2.3.37
            4.2.3.39        4.2.3.-         5.5.1.-
DBLINKS     CAS: 372-97-4
            PubChem: 3736
            ChEBI: 17407
            LipidBank: IIP0005
            KNApSAcK: C00000907 C00007268
            PDB-CCD: FPP
            3DMET: B01245
            NIKKAJI: J348.314B
ATOM        24
            1   C1b C    24.1733  -14.3888
            2   O2b O    25.3903  -15.0842
            3   C2b C    22.9627  -15.0842
            4   P1b P    26.7811  -15.0779
            5   C2c C    21.7458  -14.3888
            6   O2c O    28.1784  -15.0779
            7   O1c O    26.7747  -13.5405
            8   O1c O    26.7811  -16.5516
            9   C1b C    20.5351  -15.0842
            10  C1a C    21.7458  -12.9851
            11  P1b P    29.5821  -15.0779
            12  C1b C    20.5351  -16.4881
            13  O1c O    30.9795  -15.0779
            14  O1c O    29.5821  -13.5405
            15  O1c O    29.5821  -16.5516
            16  C2b C    19.3245  -17.1898
            17  C2c C    18.1076  -16.4881
            18  C1b C    16.8970  -17.1898
            19  C1a C    18.1076  -15.0842
            20  C1b C    16.8970  -18.5872
            21  C2b C    15.6864  -19.2891
            22  C2c C    14.4694  -18.5872
            23  C1a C    13.2588  -19.2891
            24  C1a C    14.4694  -17.1898
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   22  24 1
///
ENTRY       C00449                      Compound
NAME        N6-(L-1,3-Dicarboxypropyl)-L-lysine;
            Saccharopine;
            L-Saccharopine;
            N-[(S)-5-Amino-5-carboxypentyl]-L-glutamic acid
FORMULA     C11H20N2O6
MASS        276.1321
REACTION    R00715 R00716 R02313 R02315
PATHWAY     ko00300  Lysine biosynthesis
            ko00310  Lysine degradation
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.5.1.7         1.5.1.8         1.5.1.9         1.5.1.10
DBLINKS     CAS: 997-68-2
            PubChem: 3737
            ChEBI: 16927
            KNApSAcK: C00007227
            PDB-CCD: SHR
            3DMET: B01246
            NIKKAJI: J7.215J
ATOM        19
            1   O6a O    15.4700  -20.8600
            2   C6a C    16.6824  -20.1600
            3   C1c C    17.8949  -20.8600
            4   C1b C    19.1073  -20.1600
            5   C1b C    20.3197  -20.8600
            6   C6a C    21.5322  -20.1600
            7   O6a O    22.7446  -20.8600
            8   O6a O    16.6824  -18.7602
            9   O6a O    21.5322  -18.7603
            10  N1b N    17.8949  -23.0998
            11  C1b C    19.1324  -23.8000
            12  C1b C    20.3449  -23.1000
            13  C1b C    21.5573  -23.8000
            14  C1b C    22.7697  -23.1000
            15  C1c C    23.9822  -23.8000
            16  C6a C    25.1946  -23.1000
            17  O6a O    26.4070  -23.8000
            18  N1a N    23.9822  -25.1997
            19  O6a O    25.1946  -21.7000
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     6   9 2
            9     3  10 1 #Down
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   15  18 1 #Up
            18   16  19 2
///
ENTRY       C00450                      Compound
NAME        (S)-2,3,4,5-Tetrahydropyridine-2-carboxylate;
            delta1-Piperideine-6-L-carboxylate
FORMULA     C6H9NO2
MASS        127.0633
REACTION    R02204 R02205 R02206 R02317 R08414
PATHWAY     ko00310  Lysine degradation
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.4.1.18        1.5.3.7         1.5.99.3
DBLINKS     PubChem: 3738
            ChEBI: 49015
            3DMET: B04684
            NIKKAJI: J762.515D
ATOM        9
            1   C1y C    27.2092  -21.3504
            2   C1x C    27.2092  -22.7657
            3   N2x N    25.9804  -20.6491
            4   C6a C    28.4188  -20.6491
            5   C1x C    25.9804  -23.4799
            6   C2x C    24.7709  -21.3504
            7   O6a O    29.6346  -21.3439
            8   O6a O    28.4123  -19.3170
            9   C1x C    24.7709  -22.7657
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 1
///
ENTRY       C00451                      Compound
NAME        (1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate;
            D-threo-Isocitric acid
FORMULA     C6H8O7
MASS        192.027
REACTION    R02318
ENZYME      5.1.2.6
DBLINKS     CAS: 6061-97-8
            PubChem: 3739
            ChEBI: 151
            KNApSAcK: C00001188
            PDB-CCD: ICT
            NIKKAJI: J8.341K
ATOM        13
            1   C1c C    21.5335  -15.4797
            2   C1c C    22.7502  -14.7844
            3   C1b C    21.5335  -16.8830
            4   C6a C    20.3231  -14.7844
            5   C6a C    23.9605  -15.4797
            6   O1a O    22.7502  -13.3809
            7   C6a C    20.3231  -17.5848
            8   O6a O    19.1128  -15.4797
            9   O6a O    20.3231  -13.3809
            10  O6a O    23.9605  -17.0230
            11  O6a O    25.1008  -14.7779
            12  O6a O    19.1128  -16.8765
            13  O6a O    20.3295  -19.0517
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 2
///
ENTRY       C00454                      Compound
NAME        NDP;
            Nucleoside diphosphate
FORMULA     C5H11O10P2R
COMMENT     see the classified Nucleotide
REACTION    R00329 R00331 R00333 R00334 R02319 R02320 R02321 R03143
            R06365 R07256 R07261 R07282 R07285
ENZYME      2.4.1.13        2.4.1.242       2.7.1.40        2.7.1.74
            2.7.4.4         2.7.4.6         2.7.4.10        2.7.7.8
            2.7.7.37        2.7.7.56        3.6.1.6         3.6.1.15
DBLINKS     PubChem: 3740
            ChEBI: 16862
ATOM        18
            1   C1y C    28.7901  -16.0360
            2   C1y C    29.2269  -17.3523
            3   C1b C    27.4736  -15.6282
            4   O2x O    29.9025  -15.2321
            5   C1y C    30.6248  -17.3523
            6   O1a O    28.4347  -18.4764
            7   O2b O    26.0933  -15.6282
            8   C1y C    31.0440  -16.0534
            9   O1a O    31.4401  -18.4647
            10  P1b P    24.7187  -15.6282
            11  O2c O    23.3324  -15.6282
            12  O1c O    24.7187  -14.2536
            13  O1c O    24.7187  -17.0145
            14  P1b P    21.9579  -15.6282
            15  O1c O    20.5833  -15.6282
            16  O1c O    21.9579  -14.2536
            17  O1c O    21.9579  -17.0145
            18  R   R    32.3498  -15.6237
BOND        18
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17    5   8 1
            18    8  18 1 #Up
///
ENTRY       C00455                      Compound
NAME        Nicotinamide D-ribonucleotide;
            NMN;
            Nicotinamide mononucleotide;
            Nicotinamide ribonucleotide;
            Nicotinamide nucleotide;
            beta-Nicotinamide D-ribonucleotide;
            beta-Nicotinamide ribonucleotide;
            beta-Nicotinamide mononucleotide
FORMULA     C11H15N2O8P
MASS        334.0566
REACTION    R00103 R00137 R00382 R01270 R01271 R02322 R02323 R02324
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      1.1.99.7 (C)    2.4.2.12        2.7.1.22        2.7.7.1
            2.7.7.18        3.1.3.5         3.2.2.14        3.5.1.42
            3.6.1.9         3.6.1.22        6.5.1.2
DBLINKS     CAS: 1094-61-7
            PubChem: 3741
            ChEBI: 16171
            KNApSAcK: C00019694
            PDB-CCD: NMN
            3DMET: B01247
            NIKKAJI: J9.877I
ATOM        22
            1   C1y C    23.0999  -18.1124
            2   N5y N    24.0334  -15.8959 #+
            3   O2x O    21.9975  -17.3307
            4   C1y C    22.6801  -19.4016
            5   C8x C    25.2116  -15.2076
            6   C8x C    22.8609  -15.2076
            7   C1y C    20.9125  -18.1124
            8   C1y C    21.3151  -19.4016
            9   O1a O    23.4733  -20.4924
            10  C8y C    25.2116  -13.8367
            11  C8x C    22.8609  -13.8367
            12  C1b C    19.6292  -17.6866
            13  O1a O    20.5275  -20.4924
            14  C8x C    24.0334  -13.1600
            15  C5a C    26.3840  -13.1600
            16  O2b O    19.3609  -16.3684
            17  N1a N    27.5565  -13.8309
            18  O5a O    26.3783  -11.8827
            19  P1b P    18.0017  -16.3684
            20  O1c O    16.6484  -16.3684
            21  O1c O    17.9960  -17.7157
            22  O1c O    18.0017  -14.9451 #-
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   19  21 2
            21   19  22 1
            22    7   8 1
            23   11  14 2
///
ENTRY       C00458                      Compound
NAME        dCTP;
            Deoxycytidine 5'-triphosphate;
            Deoxycytidine triphosphate;
            2'-Deoxycytidine 5'-triphosphate
FORMULA     C9H16N3O13P3
MASS        466.9896
REMARK
REACTION    R00377 R01668 R02022 R02325 R02326 R02327 R02371 R07307
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      1.17.4.2        2.7.1.48        2.7.4.6         2.7.7.7
            3.5.4.13        3.5.4.30        3.6.1.12
DBLINKS     CAS: 2056-98-6
            PubChem: 3742
            ChEBI: 16311
            PDB-CCD: DCP
            3DMET: B01248
            NIKKAJI: J247.702E
ATOM        28
            1   N4y N    31.3249  -15.8017
            2   C1y C    29.9875  -16.2398
            3   C8y C    32.3762  -16.7362
            4   C8x C    31.6169  -14.4294
            5   O2x O    28.8955  -15.4396
            6   C1x C    29.5729  -17.6122
            7   N5x N    33.7134  -16.2923
            8   O5x O    32.0957  -18.1028
            9   C8x C    32.9425  -13.9855
            10  C1y C    27.7508  -16.2749
            11  C1y C    28.1713  -17.6122
            12  C8y C    33.9996  -14.9200
            13  C1b C    26.4135  -15.8427
            14  O1a O    27.3419  -18.7335
            15  N1a N    35.3312  -14.4819
            16  O2b O    25.3797  -16.7830
            17  P1b P    23.9840  -16.7830
            18  O2c O    22.5883  -16.7830
            19  O1c O    23.9781  -18.1787
            20  O1c O    23.9781  -15.3871
            21  P1b P    21.1924  -16.7770
            22  O2c O    19.7908  -16.7770
            23  O1c O    21.1808  -18.1727
            24  O1c O    21.1808  -15.3813
            25  P1b P    18.3951  -16.7713
            26  O1c O    18.3892  -18.1670
            27  O1c O    16.9993  -16.7596
            28  O1c O    18.3892  -15.3697
BOND        29
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1 #Up
            13   11  14 1 #Down
            14   12  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28    9  12 1
            29   10  11 1
///
ENTRY       C00459                      Compound
NAME        dTTP;
            Deoxythymidine triphosphate;
            Deoxythymidine 5'-triphosphate;
            TTP
FORMULA     C10H17N2O14P3
MASS        481.9893
REMARK
REACTION    R00378 R02093 R02095 R02096 R02097 R02328 R02329
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.1.48        2.7.4.6         2.7.7.7         2.7.7.24
            2.7.7.32        3.6.1.5         3.6.1.39
DBLINKS     PubChem: 3743
            ChEBI: 18077
            KNApSAcK: C00019695
            PDB-CCD: TTP
            3DMET: B01249
            NIKKAJI: J193.870C
ATOM        29
            1   C1y C    30.0279  -16.9341
            2   N4y N    31.3653  -16.4962
            3   O2x O    28.9359  -16.1341
            4   C1x C    29.6193  -18.3064
            5   C8y C    32.4222  -17.4305
            6   C8x C    31.6573  -15.1237
            7   C1y C    27.7912  -16.9692
            8   C1y C    28.2117  -18.3064
            9   N4x N    33.7596  -16.9866
            10  O5x O    32.1420  -18.7970
            11  C8y C    32.9830  -14.6798
            12  C1b C    26.4598  -16.5370
            13  O1a O    27.3826  -19.4277
            14  C8y C    34.0459  -15.6143
            15  C1a C    33.2573  -13.3076
            16  O2b O    25.4203  -17.4713
            17  O5x O    35.3773  -15.1762
            18  P1b P    24.0246  -17.4713
            19  O2c O    22.6290  -17.4713
            20  O1c O    24.0189  -18.8671
            21  O1c O    24.0189  -16.0757
            22  P1b P    21.2331  -17.4656
            23  O2c O    19.8316  -17.4656
            24  O1c O    21.2215  -18.8612
            25  O1c O    21.2215  -16.0697
            26  P1b P    18.4359  -17.4596
            27  O1c O    18.4302  -18.8555
            28  O1c O    17.0403  -17.4539
            29  O1c O    18.4302  -16.0640
BOND        30
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29    7   8 1
            30   11  14 1
///
ENTRY       C00460                      Compound
NAME        dUTP;
            2'-Deoxyuridine 5'-triphosphate
FORMULA     C9H15N2O14P3
MASS        467.9736
REMARK
REACTION    R02023 R02100 R02325 R02330 R02331 R02332 R02372
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      1.17.4.2        2.7.1.48        2.7.4.6         3.5.4.13
            3.6.1.19        3.6.1.23        3.6.1.39
DBLINKS     PubChem: 3744
            ChEBI: 17625
            KNApSAcK: C00019636
            PDB-CCD: DUT
            3DMET: B01250
            NIKKAJI: J315.490D
ATOM        28
            1   N4y N    31.3716  -15.8542
            2   C1y C    30.0341  -16.2922
            3   C8y C    32.4286  -16.7886
            4   C8x C    31.6693  -14.4877
            5   O2x O    28.9421  -15.4922
            6   C1x C    29.6253  -17.6647
            7   N4x N    33.7660  -16.3506
            8   O5x O    32.1483  -18.1611
            9   C8x C    32.9893  -14.0380
            10  C1y C    27.7974  -16.3273
            11  C1y C    28.2179  -17.6647
            12  C8y C    34.0520  -14.9724
            13  C1b C    26.4659  -15.8951
            14  O1a O    27.3887  -18.7918
            15  O5x O    35.3836  -14.5402
            16  O2b O    25.4731  -16.8704
            17  P1b P    24.0774  -16.8704
            18  O2c O    22.6815  -16.8704
            19  O1c O    24.0715  -18.2661
            20  O1c O    24.0715  -15.4747
            21  P1b P    21.2801  -16.8645
            22  O2c O    19.8842  -16.8645
            23  O1c O    21.2741  -18.2604
            24  O1c O    21.2741  -15.4688
            25  P1b P    18.4885  -16.8587
            26  O1c O    18.4826  -18.2544
            27  O1c O    17.0926  -16.8530
            28  O1c O    18.4826  -15.4630
BOND        29
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1 #Up
            13   11  14 1 #Down
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28    9  12 1
            29   10  11 1
///
ENTRY       C00461                      Compound
NAME        Chitin;
            beta-1,4-Poly-N-acetyl-D-glucosamine;
            [1,4-(N-Acetyl-beta-D-glucosaminyl)]n;
            [1,4-(N-Acetyl-beta-D-glucosaminyl)]n+1
FORMULA     (C8H13NO5)n
REMARK      Same as: G10483
REACTION    R01206 R02333 R02334 R02335
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      2.4.1.16        3.2.1.14        3.5.1.41
DBLINKS     CAS: 1398-61-4
            PubChem: 3745
            ChEBI: 17029
            NIKKAJI: J209.135F
ATOM        16
            1   C1y C    14.9100  -18.1300
            2   C1y C    14.9100  -19.5300
            3   C1y C    16.1224  -20.2300
            4   C1y C    17.3349  -19.5300
            5   C1x C    17.3349  -18.1300
            6   O2x O    16.1224  -17.4300
            7   C1b C    13.6976  -17.4300
            8   O1a O    12.5021  -18.1204
            9   O1a O    13.6976  -20.2300
            10  N1b N    18.5660  -20.2410
            11  O1a O    16.1224  -21.6298
            12  Z   *    20.6660  -16.0190
            13  Z   *    10.7576  -20.2300
            14  C5a C    19.7712  -19.5453
            15  C1a C    20.9535  -20.2281
            16  O5a O    19.7717  -18.1304
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     7   8 1
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    3  11 1 #Up
            12    5  12 1
            13    9  13 1
            14   10  14 1
            15   14  15 1
            16   14  16 2
BRACKET     1    12.6700  -21.3500   12.6700  -19.4600
            1    19.4600  -15.4000   19.4600  -17.3600
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  14  15  16
  REPEAT    1
///
ENTRY       C00462                      Compound
NAME        Halide;
            Hydrogen halide;
            HX;
            Halo acid
FORMULA     HX
COMMENT     generic compound in reaction hierarchy
            X=F  [CPD:C16487]
            X=Cl [CPD:C01327]
            X=Br [CPD:C13645]
            X=I  [CPD:C05590]
REACTION    R02336 R02337 R03522 R03830 R07308 R07309 R07310
ENZYME      2.5.1.18        3.8.1.2         3.8.1.3         3.8.1.5
            3.8.1.9         3.8.1.10        3.8.1.11
DBLINKS     PubChem: 3746
            ChEBI: 16042
ATOM        1
            1   X   X    17.9200  -19.6700
BOND        0
///
ENTRY       C00463                      Compound
NAME        Indole;
            2,3-Benzopyrrole
FORMULA     C8H7N
MASS        117.0578
REACTION    R00673 R00674 R02338 R02339 R02340 R07403 R08609
PATHWAY     ko00380  Tryptophan metabolism
            ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko00402  Benzoxazinoid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.13.11.17      1.14.16.-       1.14.-.-        2.5.1.-
            4.1.2.8         4.1.99.1        4.2.1.20
DBLINKS     CAS: 120-72-9
            PubChem: 3747
            ChEBI: 16881
            KNApSAcK: C00001418
            PDB-CCD: IND
            3DMET: B01251
            NIKKAJI: J2.920C
ATOM        9
            1   C8y C    31.2594  -20.7960
            2   C8y C    31.2997  -22.1592
            3   C8x C    32.5396  -20.3217
            4   C8x C    30.0739  -20.0670
            5   N4x N    32.6153  -22.6215
            6   C8x C    30.0207  -22.8526
            7   C8x C    33.3990  -21.4539
            8   C8x C    28.8471  -20.7367
            9   C8x C    28.8175  -22.1354
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     6   9 2
            9     5   7 1
            10    8   9 1
///
ENTRY       C00464                      Compound
NAME        Mannan;
            Mannoglycan
REMARK      Same as: G10509 G10540 G10541 G10542
REACTION    R00887 R05816
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      2.4.1.-         3.2.1.77        3.2.1.137
DBLINKS     CAS: 52002-03-6
            PubChem: 3748
            ChEBI: 28808
///
ENTRY       C00466                      Compound
NAME        Acetoin;
            2-Acetoin;
            3-Hydroxybutan-2-one;
            3-Hydroxy-2-butanone;
            Dimethylketol
FORMULA     C4H8O2
MASS        88.0524
REACTION    R02343 R02344 R02345
ENZYME      2.2.1.4
DBLINKS     CAS: 513-86-0
            PubChem: 3750
            ChEBI: 15688
            NIKKAJI: J2.623I
ATOM        6
            1   C1c C    22.7246  -16.5174
            2   C5a C    21.5154  -15.8226
            3   C1a C    23.9406  -15.8226
            4   O1a O    22.7246  -17.9897
            5   C1a C    20.2994  -16.5174
            6   O5a O    21.5154  -14.5603
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
///
ENTRY       C00468                      Compound
NAME        Estrone;
            3-Hydroxy-1,3,5(10)-estratrien-17-one
FORMULA     C18H22O2
MASS        270.162
REMARK      Same as: D00067
REACTION    R02347 R02349 R02350 R02351 R02352 R02353 R02354 R02355
            R02356 R02358 R03980
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
            map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
ENZYME      1.1.1.51        1.1.1.62        1.1.1.148       1.14.14.1
            2.4.1.17        2.8.2.4         2.8.2.15        3.1.6.1
DBLINKS     CAS: 53-16-7
            PubChem: 3751
            ChEBI: 17263
            LipidBank: SST0015 SST0067
            KNApSAcK: C00003663
            PDB-CCD: J3Z
            3DMET: B01252
            NIKKAJI: J9.114F
ATOM        20
            1   C1y C    24.0876  -17.2937
            2   C1y C    22.9083  -17.9877
            3   C1z C    24.0937  -15.9241
            4   C1x C    26.4583  -17.3060
            5   C1y C    21.7230  -17.3060
            6   C1x C    22.8837  -19.3390
            7   C1x C    22.8961  -15.2485
            8   C5x C    25.2853  -15.2425
            9   C1a C    24.0015  -14.4686
            10  C1x C    26.4643  -15.9363
            11  C8y C    20.5560  -17.9939
            12  C1x C    21.7106  -15.9426
            13  C1x C    21.7353  -20.0207
            14  O5x O    25.2853  -13.9732
            15  C8y C    20.5560  -19.3451
            16  C8x C    19.3829  -17.3244
            17  C8x C    19.3829  -20.0269
            18  C8x C    18.2282  -17.9939
            19  C8y C    18.2282  -19.3451
            20  O1a O    17.0675  -20.0084
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
///
ENTRY       C00469                      Compound
NAME        Ethanol;
            Ethyl alcohol;
            Methylcarbinol;
            Dehydrated ethanol
FORMULA     C2H6O
MASS        46.0419
REMARK      Same as: D00068 D02798
REACTION    R00746 R00754 R02359 R02682 R04410 R05198 R09127
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.1         1.1.1.2         1.1.1.71        1.1.2.7
            1.1.2.8         2.3.1.152       2.8.1.2         3.1.1.67
            3.5.1.75
DBLINKS     CAS: 64-17-5
            PubChem: 3752
            ChEBI: 16236
            KNApSAcK: C00019560
            PDB-CCD: OHE
            3DMET: B01253
            NIKKAJI: J1.930E
ATOM        3
            1   C1b C    22.1200  -15.8397
            2   C1a C    20.9088  -16.5419
            3   O1a O    23.3312  -16.5419
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C00470                      Compound
NAME        Pectate;
            Pectic acid;
            alpha-D-Polygalacturonic acid;
            Poly(1,4-alpha-D-galacturonate);
            Poly(1,4-alpha-D-galacturonate)(n);
            (1,4-alpha-D-Galacturonide)n;
            (1,4-alpha-D-Galacturonosyl)n;
            De-esterified pectin
FORMULA     C12H18O13(C6H8O6)n-2
REMARK      Same as: G10506
REACTION    R01982 R02360 R02361 R02362 R04320 R04343 R08694
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00500  Starch and sucrose metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
ENZYME      2.4.1.43        3.1.1.11        3.2.1.15        3.2.1.67
            4.2.2.2         4.2.2.9
DBLINKS     PubChem: 3753
            ChEBI: 15446
ATOM        37
            1   C1y C    33.0400  -17.5000
            2   C1y C    33.0400  -18.9000
            3   C1y C    34.2524  -19.6000
            4   C1y C    35.4649  -18.9000
            5   C1y C    35.4649  -17.5000
            6   O2x O    34.2524  -16.8000
            7   O1a O    36.6773  -16.8000
            8   O1a O    36.6773  -19.6000
            9   C6a C    31.8276  -16.8000
            10  O2a O    31.8276  -19.6000
            11  O1a O    34.2524  -21.0000
            12  C1y C    29.2151  -20.5100
            13  O2x O    27.9840  -19.7990
            14  C1y C    26.7715  -20.4988
            15  C1y C    26.7713  -21.8988
            16  C1y C    28.0024  -22.6098
            17  C1y C    29.2149  -21.9100
            18  C6a C    25.5590  -19.7988
            19  O2a O    25.5588  -22.5988
            20  O1a O    28.0024  -24.0098
            21  O1a O    30.2874  -22.8900
            22  C1y C    22.5264  -23.8588
            23  O2x O    21.3290  -23.1675
            24  C1y C    20.1166  -23.8676
            25  C1y C    20.1166  -25.2676
            26  C1y C    21.3140  -25.9588
            27  C1y C    22.5264  -25.2588
            28  O1a O    23.7389  -25.9588
            29  C6a C    18.9041  -23.1676
            30  O1a O    18.9042  -25.9676
            31  O1a O    21.3140  -27.3588
            32  O6a O    31.8276  -15.4000
            33  O6a O    30.6151  -17.5000
            34  O6a O    25.5590  -18.3988
            35  O6a O    24.3466  -20.4988
            36  O6a O    18.9041  -21.7676
            37  O6a O    17.6917  -23.8676
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Either
            8     4   8 1 #Down
            9     1   9 1 #Up
            10    2  10 1 #Up
            11    3  11 1 #Up
            12   12  10 1 #Down
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   14  18 1 #Up
            20   15  19 1 #Up
            21   16  20 1 #Up
            22   17  21 1 #Down
            23   22  19 1 #Down
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   27  28 1 #Down
            31   24  29 1 #Up
            32   25  30 1 #Up
            33   26  31 1 #Up
            34    9  32 1
            35    9  33 2
            36   18  34 1
            37   18  35 2
            38   29  36 1
            39   29  37 2
BRACKET     1    24.0100  -24.0800   24.0100  -21.4200
            1    30.5900  -19.1800   30.5900  -21.7700
            1  n-2
  ORIGINAL  1   12  13  14  15  16  17  18  19  20  21  34  35
  REPEAT    1
///
ENTRY       C00471                      Compound
NAME        Plasmin
DBLINKS     CAS: 9001-90-5
            PubChem: 3754
///
ENTRY       C00472                      Compound
NAME        p-Benzoquinone;
            Quinone;
            Chinone;
            2,5-Cyclohexadiene-1,4-dione;
            1,4-Benzoquinone
FORMULA     C6H4O2
MASS        108.0211
REACTION    R02363 R04458 R05244 R05258 R06852 R06854 R07222
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
            ko00740  Riboflavin metabolism
ENZYME      1.1.-.-         1.4.-.-         1.6.5.6         1.14.13.-
            1.14.18.1       1.17.5.1
DBLINKS     CAS: 106-51-4
            PubChem: 3755
            ChEBI: 16509
            PDB-CCD: PLQ
            3DMET: B01254
            NIKKAJI: J5.052K
ATOM        8
            1   C5x C    26.1800  -17.7933
            2   C2x C    24.9715  -17.0771
            3   C2x C    27.3950  -17.0771
            4   O5x O    26.1737  -19.1807
            5   C2x C    24.9715  -15.6701
            6   C2x C    27.3950  -15.6701
            7   C5x C    26.1800  -14.9795
            8   O5x O    26.1737  -13.5856
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     5   7 1
            7     7   8 2
            8     6   7 1
///
ENTRY       C00473                      Compound
NAME        Retinol;
            all-trans-Retinol;
            Vitamin A;
            Vitamin A1
FORMULA     C20H30O
MASS        286.2297
REMARK      Same as: D06543
REACTION    R02124 R02366 R02367 R02368 R02369 R07163 R08379 R08387
PATHWAY     ko00830  Retinol metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.1         1.1.1.105       1.1.1.-         1.3.99.23
            2.3.1.76        2.3.1.135       3.1.1.21        3.1.1.64
            5.2.1.7
DBLINKS     CAS: 68-26-8 11103-57-4
            PubChem: 3756
            ChEBI: 17336
            LipidBank: VVA0001
            PDB-CCD: RTL
            3DMET: B01255
            NIKKAJI: J1.417F J203.784J
ATOM        21
            1   C1x C    17.6556  -18.6914
            2   C1x C    17.6556  -20.1003
            3   C1x C    18.8757  -20.8047
            4   C2y C    20.0958  -20.1003
            5   C2y C    20.0958  -18.6914
            6   C1z C    18.8757  -17.9870
            7   C1a C    21.3159  -20.8047
            8   C2b C    22.5360  -18.6914
            9   C2b C    21.3159  -17.9870
            10  C2c C    23.7412  -17.9955
            11  C2b C    24.9370  -18.6859
            12  C1a C    20.0958  -17.2825
            13  C1a C    17.6556  -17.2825
            14  C2b C    26.1354  -17.9939
            15  C1a C    23.7413  -16.5784
            16  C2b C    27.3325  -18.6851
            17  C2c C    28.5301  -17.9935
            18  C2b C    29.7278  -18.6849
            19  C1b C    30.9252  -17.9933
            20  O1a O    32.1229  -18.6849
            21  C1a C    28.5302  -16.5783
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     8   9 2
            9     5   9 1
            10    8  10 1
            11   10  11 2
            12    6  12 1
            13    6  13 1
            14   11  14 1
            15   10  15 1
            16   14  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   17  21 1
///
ENTRY       C00474                      Compound
NAME        Ribitol;
            Adonitol
FORMULA     C5H12O5
MASS        152.0685
REACTION    R01732 R01892 R01895
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00740  Riboflavin metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.56        1.1.2.2         3.5.99.1
DBLINKS     CAS: 488-81-3
            PubChem: 3757
            ChEBI: 15963
            KNApSAcK: C00001171
            3DMET: B04685
            NIKKAJI: J6.033J
ATOM        10
            1   C1c C    22.0515  -16.1700
            2   C1c C    22.0515  -14.7661
            3   C1c C    22.0515  -17.5739
            4   O1a O    23.4489  -16.1700
            5   C1b C    22.0515  -13.3685
            6   O1a O    23.4489  -14.7661
            7   C1b C    22.0515  -18.9715
            8   O1a O    23.4489  -17.5739
            9   O1a O    23.2621  -12.6664
            10  O1a O    20.8341  -19.6736
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7  10 1
///
ENTRY       C00475                      Compound
NAME        Cytidine
FORMULA     C9H13N3O5
MASS        243.0855
REMARK      Same as: D07769
REACTION    R00511 R00513 R00516 R00517 R00962 R01548 R01878 R02091
            R02096 R02137 R02296 R02370 R02371 R02372
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.2.2         2.7.1.48        3.1.3.5         3.1.3.6
            3.2.2.8         3.5.4.5
DBLINKS     CAS: 65-46-3
            PubChem: 3758
            ChEBI: 17562
            PDB-CCD: CTN
            3DMET: B01256
            NIKKAJI: J4.837B
ATOM        17
            1   C1y C    25.8246  -16.1700
            2   N4y N    27.1592  -15.7446
            3   O2x O    24.6821  -15.3075
            4   C1y C    25.4106  -17.4641
            5   C8y C    28.1676  -16.6947
            6   C8x C    27.4739  -14.3983
            7   C1y C    23.5572  -16.1467
            8   C1y C    23.9943  -17.4641
            9   O1a O    25.8362  -18.8221
            10  N5x N    29.5082  -16.2983
            11  O5x O    27.8587  -18.0644
            12  C8x C    28.8088  -13.9843
            13  C1b C    22.2283  -15.7213
            14  O1a O    23.5629  -18.8280
            15  C8y C    29.8113  -14.9461
            16  O1a O    21.1965  -16.6597
            17  N1a N    31.1693  -14.5497
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17    7   8 1
            18   12  15 1
///
ENTRY       C00476                      Compound
NAME        D-Lyxose
FORMULA     C5H10O5
MASS        150.0528
REMARK
REACTION    R01898
PATHWAY     ko00040  Pentose and glucuronate interconversions
ENZYME      5.3.1.15
DBLINKS     CAS: 1114-34-7
            PubChem: 3759
            ChEBI: 16789
            3DMET: B04686
            NIKKAJI: J82.119E
ATOM        10
            1   C1y C    25.6489  -16.5205
            2   C1y C    26.8689  -15.8201
            3   C1y C    24.4522  -15.8201
            4   O1a O    25.6489  -17.9215
            5   C1y C    26.8689  -14.4191
            6   O1a O    28.0831  -16.5205
            7   C1x C    24.4522  -14.4191
            8   O1a O    23.2322  -16.5205
            9   O2x O    25.6489  -13.7186
            10  O1a O    28.0831  -13.7186
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Either
            10    7   9 1
///
ENTRY       C00477                      Compound
NAME        Ecdysone
FORMULA     C27H44O6
MASS        464.3138
REMARK
REACTION    R02373 R02374 R02375 R08135 R08141 R08142
PATHWAY     ko00981  Insect hormone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.-         1.1.3.16        1.14.99.22      1.-.-.-
            2.3.1.139
DBLINKS     CAS: 3604-87-3
            PubChem: 3760
            ChEBI: 16688
            KNApSAcK: C00003651
            3DMET: B01257
            NIKKAJI: J8.177I
ATOM        33
            1   C2y C    20.9489  -17.6073
            2   C1z C    22.1395  -16.8496
            3   C1y C    19.7584  -16.9312
            4   C2x C    20.9252  -19.1859
            5   C1z C    22.1452  -15.5383
            6   C1x C    24.4678  -16.8907
            7   O1a O    22.1335  -18.2951
            8   C1z C    18.5794  -17.6189
            9   C1x C    19.7469  -15.5499
            10  C5x C    19.7700  -19.6588
            11  C1y C    23.3415  -14.8449
            12  C1x C    20.9432  -14.8564
            13  C1a C    22.1335  -14.1571
            14  C1x C    24.5320  -15.5499
            15  C1y C    18.5794  -18.9827
            16  C1x C    17.4005  -16.9485
            17  C1a C    18.5673  -16.2377
            18  O5x O    19.7463  -20.9245
            19  C1c C    23.3473  -13.5040
            20  C1x C    17.4005  -19.6647
            21  C1y C    16.2389  -17.6189
            22  C1c C    24.5146  -12.8337
            23  C1a C    22.1452  -12.5381
            24  C1y C    16.2389  -18.9827
            25  O1a O    15.0427  -16.9254
            26  C1b C    25.6821  -13.5156
            27  O1a O    24.5030  -11.4467
            28  O1a O    15.0368  -19.6647
            29  C1b C    26.8378  -12.8395
            30  C1d C    28.0052  -13.5215
            31  C1a C    29.1726  -12.8453
            32  C1a C    27.9994  -15.2105
            33  O1a O    29.1553  -14.1919
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   10  18 2
            18   11  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 1 #Down
            27   24  28 1 #Up
            28   26  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 1
            33    9  12 1
            34   10  15 1
            35   11  14 1
            36   21  24 1
///
ENTRY       C00478                      Compound
NAME        Lichenin;
            Lichenan
FORMULA     C6H10O5
MASS        162.0528
DBLINKS     CAS: 1402-10-4
            PubChem: 3761
            NIKKAJI: J2.366.642A
ATOM        11
            1   C1y C    26.3896  -15.7104
            2   C1y C    26.4068  -17.0924
            3   O2x O    25.1645  -15.0272
            4   C1b C    27.5976  -15.0032
            5   C1y C    25.1781  -17.8038
            6   O1a O    27.6114  -17.8047
            7   C2x C    23.9688  -15.7134
            8   C2y C    23.9655  -17.1246
            9   O1a O    25.1914  -19.2149
            10  O1a O    22.7616  -17.8358
            11  O1a O    28.7910  -15.6824
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     8  10 1
            10    7   8 2
            11    4  11 1
///
ENTRY       C00479                      Compound
NAME        Propanal;
            Propionaldehyde
FORMULA     C3H6O
MASS        58.0419
REACTION    R00038 R02376 R02377 R05298 R09097
PATHWAY     ko00561  Glycerolipid metabolism
            ko00622  Toluene and xylene degradation
ENZYME      1.1.1.202       4.1.2.35        4.1.3.-         4.2.1.28
DBLINKS     CAS: 123-38-6
            PubChem: 3762
            ChEBI: 17153
            PDB-CCD: CBG
            3DMET: B01258
            NIKKAJI: J2.497J
ATOM        4
            1   C1b C    25.5722  -16.0293
            2   C4a C    26.7878  -16.7307
            3   C1a C    24.3625  -16.7307
            4   O4a O    27.9975  -16.0293
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 2
///
ENTRY       C00480                      Compound
NAME        Pullulan
FORMULA     (C36H60O30)n
REMARK      Same as: D05363
DBLINKS     CAS: 9057-02-7
            PubChem: 3763
            NIKKAJI: J209.248D
ATOM        68
            1   C1y C    19.7131  -14.0323
            2   O2x O    18.5205  -13.4010
            3   C1y C    19.7131  -15.4353
            4   C1y C    17.3279  -14.0323
            5   C1y C    18.5205  -16.1369
            6   O1a O    20.6250  -16.6279
            7   C1y C    17.3279  -15.4353
            8   C1b C    16.1353  -13.4010
            9   O1a O    18.5205  -17.4697
            10  O2a O    16.1353  -16.1369
            11  O1a O    15.0831  -14.2428
            12  C1y C    14.9428  -16.7682
            13  O2x O    13.7502  -16.1369
            14  C1y C    14.9428  -18.1712
            15  C1y C    12.5576  -16.7682
            16  C1y C    13.7502  -18.8727
            17  O1a O    16.1353  -18.8727
            18  C1y C    12.5576  -18.1712
            19  C1b C    11.4352  -16.1369
            20  O1a O    13.7502  -20.2056
            21  O2a O    11.4352  -18.8727
            22  O1a O    10.3830  -16.9787
            23  C1y C    10.2427  -19.5041
            24  O2x O     9.0501  -18.8727
            25  C1y C    10.2427  -20.9071
            26  C1y C     7.8575  -19.5041
            27  C1y C     9.0501  -21.6086
            28  O1a O    11.3651  -21.6086
            29  C1y C     7.8575  -20.9071
            30  C1a C     6.6650  -18.8727
            31  O1a O     9.0501  -22.9415
            32  O1a O     6.6650  -21.6086
            33  Z   *     4.4216  -19.5041
            34  C1y C    28.9028  -14.8040
            35  C1y C    28.9028  -13.4711
            36  O2a O    27.4297  -15.9264
            37  C1y C    30.0954  -15.5055
            38  O2x O    30.0954  -12.7696
            39  C1b C    27.7804  -12.7696
            40  C1y C    26.2371  -16.1369
            41  C1y C    31.2880  -14.8040
            42  O1a O    30.0954  -16.8384
            43  C1y C    31.2880  -13.4711
            44  O1a O    27.7804  -11.3666
            45  O2x O    25.0445  -15.4353
            46  C1y C    26.2371  -17.5399
            47  O1a O    32.4805  -15.5055
            48  O2a O    32.4805  -12.7696
            49  C1y C    23.8520  -16.1369
            50  C1y C    25.0445  -18.1712
            51  O1a O    27.4297  -18.1712
            52  C1y C    33.6731  -12.0681
            53  C1y C    23.8520  -17.5399
            54  C1b C    22.6594  -15.4353
            55  O1a O    25.0445  -19.5743
            56  C1y C    33.6731  -10.7352
            57  C1y C    34.8657  -12.7696
            58  O1a O    22.6594  -18.1712
            59  O2a O    22.6594  -14.1025
            60  O2x O    34.8657  -10.0337
            61  C1b C    32.4805  -10.0337
            62  C1y C    36.0582  -12.0681
            63  O1a O    34.8657  -14.1025
            64  C1y C    36.0582  -10.7352
            65  O1a O    31.4283  -10.9457
            66  O1a O    37.1807  -12.7696
            67  O1a O    37.1807  -10.0337
            68  Z   *    39.8687  -10.6810
BOND        73
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     7  10 1 #Down
            10    8  11 1
            11   12  10 1 #Down
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1 #Up
            20   18  21 1 #Down
            21   19  22 1
            22   23  21 1 #Down
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1 #Down
            28   26  29 1
            29   26  30 1 #Up
            30   27  31 1 #Up
            31   29  32 1 #Down
            32   30  33 1
            33    5   7 1
            34   16  18 1
            35   27  29 1
            36   34  35 1
            37   34  36 1 #Down
            38   34  37 1
            39   35  38 1
            40   35  39 1 #Up
            41   40  36 1 #Down
            42   37  41 1
            43   37  42 1 #Up
            44   38  43 1
            45   39  44 1
            46   40  45 1
            47   40  46 1
            48   41  47 1 #Down
            49   43  48 1 #Down
            50   45  49 1
            51   46  50 1
            52   46  51 1 #Down
            53   52  48 1 #Down
            54   49  53 1
            55   49  54 1 #Up
            56   50  55 1 #Up
            57   52  56 1
            58   52  57 1
            59   53  58 1 #Down
            60   54  59 1
            61   56  60 1
            62   56  61 1 #Up
            63   57  62 1
            64   57  63 1 #Up
            65   60  64 1
            66   61  65 1
            67   62  66 1 #Down
            68   64  67 1 #Down
            69   41  43 1
            70   50  53 1
            71   62  64 1
            72   67  68 1
            73    1  59 1 #Down
BRACKET     1     5.6000  -23.3800    5.6000   -9.0300
            1    38.5000   -9.0300   38.5000  -23.3800
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  52  53  54  55  56  57  58  59  60  61  62  63  64  65
            1   66  67
  REPEAT    1
///
ENTRY       C00481                      Compound
NAME        Pyrazole;
            1,2-Diazole
FORMULA     C3H4N2
MASS        68.0374
REACTION    R02378 R03134
ENZYME      2.5.1.51        4.2.1.50
DBLINKS     CAS: 288-13-1
            PubChem: 3764
            ChEBI: 17241
            PDB-CCD: PZO
            NIKKAJI: J5.452F
ATOM        5
            1   C8x C    10.1500  -16.1000
            2   C8x C    11.5500  -16.1000
            3   N5x N    11.9826  -14.7685
            4   N4x N    10.8500  -13.9456
            5   C8x C     9.7174  -14.7685
BOND        5
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
///
ENTRY       C00482                      Compound
NAME        Sinapate;
            Sinapic acid;
            3,5-Dimethoxy-4-hydroxycinnamic acid
FORMULA     C11H12O5
MASS        224.0685
REMARK
REACTION    R02221 R02379 R02380 R02381 R07441 R07442 R08533
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.68        2.1.1.68        2.4.1.120       2.4.1.126
            3.1.1.49        6.2.1.12
DBLINKS     CAS: 530-59-6
            PubChem: 3765
            ChEBI: 15714
            KNApSAcK: C00002776
            PDB-CCD: SXX
            3DMET: B01259
            NIKKAJI: J11.713G
ATOM        16
            1   C8y C    25.3400  -18.4800
            2   C8x C    25.3400  -19.8800
            3   C8y C    26.5524  -20.5800
            4   C8y C    27.7649  -19.8800
            5   C8y C    27.7649  -18.4800
            6   C8x C    26.5524  -17.7800
            7   O2a O    28.9960  -17.7690
            8   C1a C    28.9960  -16.3690
            9   O1a O    28.9960  -20.5910
            10  O2a O    26.5524  -21.9798
            11  C1a C    25.3232  -22.6897
            12  C2b C    24.1276  -17.7800
            13  C2b C    22.9321  -18.4704
            14  C6a C    21.7447  -17.7849
            15  O6a O    20.5535  -18.4729
            16  O6a O    21.7445  -16.3802
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     4   9 1
            10    3  10 1
            11   10  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   14  16 2
///
ENTRY       C00483                      Compound
NAME        Tyramine;
            2-(p-Hydroxyphenyl)ethylamine
FORMULA     C8H11NO
MASS        137.0841
REMARK
COMMENT     catecholamine releasing agent
REACTION    R00736 R02382 R02383 R02384 R02385 R08436
PATHWAY     ko00350  Tyrosine metabolism
            ko00950  Isoquinoline alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      1.4.3.4         1.4.3.21        1.4.99.4        1.14.13.-
            1.14.18.1       2.1.1.27        2.3.1.110       4.1.1.25
            4.1.1.28
DBLINKS     CAS: 51-67-2
            PubChem: 3766
            ChEBI: 15760
            KNApSAcK: C00001435
            PDB-CCD: AEF
            3DMET: B01260
            NIKKAJI: J4.123H
ATOM        10
            1   C8y C    25.9700  -18.5500
            2   C8x C    25.9700  -19.9500
            3   C8x C    24.7800  -17.8500
            4   C1b C    27.2300  -17.8500
            5   C8x C    24.7800  -20.6500
            6   C8x C    23.5900  -18.4800
            7   C1b C    28.4200  -18.6200
            8   C8y C    23.5900  -19.9500
            9   N1a N    29.6100  -17.9200
            10  O1a O    22.3300  -20.5800
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    6   8 1
///
ENTRY       C00484                      Compound
NAME        Arylamide
FORMULA     C7H6NOR
DBLINKS     PubChem: 3767
ATOM        10
            1   C8y C    -0.2862    0.0034
            2   C8x C    -0.9966   -0.4103
            3   C8x C     0.4379   -0.4103
            4   N1b N    -0.2897    0.8276
            5   C8x C    -0.9966   -1.2448
            6   C8x C     0.4379   -1.2448
            7   C5a C     0.4241    1.2448
            8   C8x C    -0.2862   -1.6655
            9   O5a O     0.4241    2.0655
            10  R   R     1.1379    0.8345
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     7  10 1
            10    6   8 1
///
ENTRY       C00486                      Compound
NAME        Bilirubin
FORMULA     C33H36N4O6
MASS        584.2635
REACTION    R00062 R02389 R02391 R02393 R02394
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.3.1.24        1.3.3.5         2.4.1.17        2.4.1.95
DBLINKS     CAS: 635-65-4
            PubChem: 3769
            ChEBI: 16990
            KNApSAcK: C00029828
            3DMET: B01261
            NIKKAJI: J674.476A
ATOM        43
            1   C8y C    26.8967  -17.9118
            2   C8y C    28.0346  -18.7346
            3   C1b C    25.6888  -18.6121
            4   N4x N    27.3169  -16.5697
            5   C8y C    29.1783  -17.9002
            6   C1b C    27.9705  -20.1292
            7   C8y C    24.4809  -17.9176
            8   C8y C    28.7407  -16.5464
            9   C1a C    30.5088  -18.3261
            10  C8y C    23.3490  -18.7404
            11  N4x N    24.1367  -16.6047
            12  C2b C    29.4410  -15.3268
            13  C8y C    22.2052  -17.9059
            14  C1b C    23.3490  -20.1351
            15  C8y C    22.6487  -16.5638
            16  C2y C    28.7291  -14.1072
            17  C1a C    20.8748  -18.3320
            18  C1b C    22.1468  -20.8353
            19  C2b C    21.9426  -15.3327
            20  C2y C    29.1550  -12.7710
            21  N1x N    27.3169  -14.1072
            22  C6a C    22.1468  -22.2299
            23  C2y C    22.6545  -14.1189
            24  C2y C    28.0171  -11.9598
            25  C2b C    30.4797  -12.3333
            26  C5x C    26.9026  -12.7710
            27  O6a O    20.9389  -22.9301
            28  O6a O    23.3547  -22.9244
            29  C2y C    22.2286  -12.7827
            30  N1x N    24.0607  -14.1189
            31  C1a C    28.0171  -10.5595
            32  C2a C    31.5241  -13.2670
            33  O5x O    26.0973  -11.7440
            34  C2y C    23.3607  -11.9657
            35  C1a C    20.9098  -12.3392
            36  C5x C    24.4868  -12.7827
            37  C2b C    23.3664  -10.5652
            38  O5x O    25.2570  -11.6973
            39  C2a C    24.5801   -9.8767
            40  C1b C    29.2525  -20.8220
            41  C6a C    29.2584  -22.2180
            42  O6a O    30.4704  -22.9110
            43  O6a O    28.0523  -22.9213
BOND        46
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 1
            5     5   9 1
            6     7  10 2
            7     7  11 1
            8     8  12 1
            9    10  13 1
            10   10  14 1
            11   11  15 1
            12   12  16 2
            13   13  17 1
            14   14  18 1
            15   15  19 1
            16   16  20 1
            17   16  21 1
            18   18  22 1
            19   19  23 2
            20   20  24 2
            21   20  25 1
            22   21  26 1
            23   22  27 1
            24   22  28 2
            25   23  29 1
            26   23  30 1
            27   24  31 1
            28   25  32 2
            29   26  33 2
            30   29  34 2
            31   29  35 1
            32   30  36 1
            33   34  37 1
            34   36  38 2
            35   37  39 2
            36    5   8 2
            37   13  15 2
            38   24  26 1
            39   34  36 1
            40    6  40 1
            41    1   2 2
            42   40  41 1
            43    1   3 1
            44   41  42 2
            45    1   4 1
            46   41  43 1
///
ENTRY       C00487                      Compound
NAME        Carnitine;
            gamma-Trimethyl-hydroxybutyrobetaine;
            3-Hydroxy-4-trimethylammoniobutanoate
FORMULA     C7H16NO3
MASS        162.113
REACTION    R02395 R02396 R02397 R02398
PATHWAY     ko00310  Lysine degradation
            ko02010  ABC transporters
ENZYME      1.1.1.108       1.14.11.1       2.3.1.7         4.1.1.42
DBLINKS     CAS: 406-76-8
            PubChem: 3770
            ChEBI: 3424
            3DMET: B04687
            NIKKAJI: J334.275A
ATOM        11
            1   O6a O    17.1724   -8.4700
            2   C6a C    18.3849   -9.1700
            3   C1b C    19.5973   -8.4700
            4   C1c C    20.8097   -9.1700
            5   C1b C    22.0222   -8.4700
            6   O6a O    18.3849  -10.5698
            7   O1a O    20.8097  -10.5699
            8   N1d N    23.2553   -9.1822 #+
            9   C1a C    24.6015   -8.3460
            10  C1a C    23.2550  -10.5699
            11  C1a C    24.4509   -9.8727
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     4   7 1 #Either
            7     5   8 1
            8     8   9 1
            9     8  10 1
            10    8  11 1
///
ENTRY       C00488                      Compound
NAME        Formamide;
            Methanamide
FORMULA     CH3NO
MASS        45.0215
REACTION    R00524 R01408 R02285
PATHWAY     ko00460  Cyanoamino acid metabolism
            ko00910  Nitrogen metabolism
ENZYME      3.5.1.49        3.5.3.8         4.2.1.66
DBLINKS     CAS: 75-12-7
            PubChem: 3771
            ChEBI: 16397
            PDB-CCD: ARF
            3DMET: B01262
            NIKKAJI: J1.941K
ATOM        3
            1   C4a C    25.9822  -16.3971
            2   N1a N    24.7984  -17.1076
            3   O4a O    25.9698  -14.9558
BOND        2
            1     1   2 1
            2     1   3 2
///
ENTRY       C00489                      Compound
NAME        Glutarate;
            Glutaric acid;
            Pentanedioic acid;
            1,3-Propanedicarboxylic acid
FORMULA     C5H8O4
MASS        132.0423
REMARK
REACTION    R02401 R02402 R07402
PATHWAY     ko00071  Fatty acid metabolism
            ko00310  Lysine degradation
ENZYME      1.2.1.20        3.5.1.93        6.2.1.6
DBLINKS     CAS: 110-94-1
            PubChem: 3772
            ChEBI: 17859
            KNApSAcK: C00001184
            PDB-CCD: GUA
            3DMET: B01263
            NIKKAJI: J40.077G
ATOM        9
            1   C6a C    28.5600  -16.8000
            2   C1b C    27.3700  -17.5000
            3   O6a O    28.5600  -15.2600
            4   O6a O    29.6800  -17.5000
            5   C1b C    26.1800  -16.8000
            6   C1b C    25.0600  -17.5000
            7   C6a C    23.8700  -16.8000
            8   O6a O    23.8700  -15.2600
            9   O6a O    22.6800  -17.5000
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     7   9 1
///
ENTRY       C00490                      Compound
NAME        Itaconate;
            Itaconic acid;
            Methylenesuccinic acid
FORMULA     C5H6O4
MASS        130.0266
REACTION    R02243 R02404 R02405 R02406 R02407
PATHWAY     ko00660  C5-Branched dibasic acid metabolism
ENZYME      2.8.3.7         4.1.1.6         6.2.1.4         6.2.1.5
DBLINKS     CAS: 97-65-4
            PubChem: 3773
            ChEBI: 30838
            3DMET: B01264
            NIKKAJI: J38.149G
ATOM        9
            1   O6a O    23.1700  -16.0300
            2   C6a C    24.3600  -16.7300
            3   C2c C    25.6200  -16.0300
            4   C1b C    26.8100  -16.7300
            5   C6a C    28.0000  -16.0300
            6   O6a O    29.2600  -16.7300
            7   O6a O    24.3600  -18.1300
            8   C2a C    25.6200  -14.6300
            9   O6a O    28.0000  -14.6300
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 2
            8     5   9 2
///
ENTRY       C00491                      Compound
NAME        L-Cystine;
            L-Dicysteine;
            L-alpha-Diamino-beta-dithiolactic acid
FORMULA     C6H12N2O4S2
MASS        240.0238
REMARK      Same as: D03636
REACTION    R00892 R01113 R02408 R02409
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko02010  ABC transporters
ENZYME      1.8.1.6         1.8.4.3         1.8.4.4         4.4.1.1
            4.4.1.8
DBLINKS     CAS: 56-89-3
            PubChem: 3774
            ChEBI: 16283
            KNApSAcK: C00001352
            3DMET: B01265
            NIKKAJI: J9.172C
ATOM        14
            1   C1c C    25.0113  -15.1902
            2   C1b C    23.7988  -15.8898
            3   C6a C    26.2238  -15.8898
            4   N1a N    25.0113  -13.7911
            5   S3a S    22.5862  -15.1902
            6   O6a O    27.4364  -15.1902
            7   O6a O    26.2238  -17.2889
            8   S3a S    21.3795  -15.8898
            9   C1b C    20.1612  -15.1902
            10  C1c C    18.9487  -15.8898
            11  C6a C    17.7362  -15.1902
            12  N1a N    18.9487  -17.2889
            13  O6a O    16.5179  -15.8898
            14  O6a O    17.7362  -13.7911
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
///
ENTRY       C00492                      Compound
NAME        Raffinose;
            Melitose;
            Melitriose;
            Gossypose;
            6G-alpha-D-galactosylsucrose
FORMULA     C18H32O16
MASS        504.169
REMARK      Same as: G00249
REACTION    R00039 R01103 R02410 R02411 R03418 R03634 R08616
PATHWAY     ko00052  Galactose metabolism
ENZYME      2.4.1.67        2.4.1.82        2.4.1.166       3.2.1.22
            3.2.1.26
DBLINKS     CAS: 512-69-6
            PubChem: 3775
            ChEBI: 16634
            KNApSAcK: C00001145
            PDB-CCD: RAF
            3DMET: B01266
            NIKKAJI: J9.760H
ATOM        34
            1   C1z C    30.3744  -13.8716
            2   O2a O    29.3886  -14.7933
            3   O2x O    31.5062  -13.0489
            4   C1y C    30.8062  -15.2017
            5   C1y C    28.1694  -15.5691
            6   C1y C    32.6379  -13.8716
            7   C1y C    32.2063  -15.2017
            8   O1a O    29.9894  -16.3333
            9   O2x O    26.9501  -14.8750
            10  C1y C    28.1694  -16.9692
            11  C1b C    33.9680  -13.4456
            12  O1a O    33.0229  -16.3333
            13  C1y C    25.7366  -15.5691
            14  C1y C    26.9501  -17.6751
            15  O1a O    29.3886  -17.6751
            16  O1a O    35.0006  -14.3791
            17  C1b C    24.5232  -14.8691
            18  C1y C    25.7366  -16.9692
            19  O1a O    26.9501  -19.0752
            20  O2a O    23.3099  -15.5750
            21  O1a O    24.5232  -17.5993
            22  C1y C    22.0964  -16.2809
            23  O2x O    20.8714  -15.5867
            24  C1y C    22.0964  -17.6810
            25  C1y C    19.6578  -16.2809
            26  C1y C    20.8714  -18.3868
            27  O1a O    23.3099  -18.4568
            28  C1y C    19.6578  -17.6810
            29  C1b C    18.4678  -15.5867
            30  O1a O    20.8714  -19.7869
            31  O1a O    18.4678  -18.3868
            32  O1a O    17.3885  -16.4908
            33  C1b C    29.3845  -12.8816
            34  O1a O    28.0471  -13.2400
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    6  11 1 #Down
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1
            14   10  15 1 #Down
            15   11  16 1
            16   13  17 1 #Up
            17   13  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   18  21 1 #Down
            21   22  20 1 #Down
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1 #Down
            27   25  28 1
            28   25  29 1 #Up
            29   26  30 1 #Up
            30   28  31 1 #Up
            31   29  32 1
            32    6   7 1
            33   14  18 1
            34   26  28 1
            35    1  33 1 #Up
            36   33  34 1
///
ENTRY       C00493                      Compound
NAME        Shikimate;
            Shikimic acid;
            3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid
FORMULA     C7H10O5
MASS        174.0528
REACTION    R02412 R02413 R02415 R02416 R06847 R07433
PATHWAY     ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.25        1.1.1.282       1.1.99.25       2.3.1.133
            2.7.1.71
DBLINKS     CAS: 138-59-0
            PubChem: 3776
            ChEBI: 16119
            KNApSAcK: C00001203
            PDB-CCD: SKM
            3DMET: B01267
            NIKKAJI: J3.267K
ATOM        12
            1   C2y C    22.1200  -15.1127
            2   C1x C    23.3375  -15.8112
            3   C2x C    20.9090  -15.8112
            4   C6a C    22.1137  -13.7223
            5   C1y C    23.3375  -17.2208
            6   C1y C    20.9090  -17.2208
            7   O6a O    23.3182  -13.0238
            8   O6a O    20.9025  -13.0301
            9   C1y C    22.1200  -17.9322
            10  O1a O    24.5485  -17.9128
            11  O1a O    19.6978  -17.9128
            12  O1a O    22.1137  -19.3290
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Down
            11    9  12 1 #Down
            12    6   9 1
///
ENTRY       C00494                      Compound
NAME        Sisomicin;
            Antibiotic 6640;
            Dehydrogentamicin Cla;
            Rickamicin
FORMULA     C19H37N5O7
MASS        447.2693
REMARK      Same as: D02544
DBLINKS     CAS: 32385-11-8
            PubChem: 3777
            ChEBI: 9169
            NIKKAJI: J342.544D
ATOM        31
            1   C1y C    24.5412  -19.3648
            2   C1y C    25.7992  -20.0637
            3   C1y C    24.5412  -17.9670
            4   O2a O    23.3530  -20.0637
            5   C1x C    26.9874  -19.3648
            6   N1a N    25.7293  -21.4615
            7   C1y C    25.7992  -17.2681
            8   O1a O    23.3530  -17.2681
            9   C1y C    22.1649  -20.7626
            10  C1y C    26.9874  -17.9670
            11  O2a O    25.7992  -15.8702
            12  C1y C    22.1649  -22.1604
            13  O2x O    20.9069  -20.0637
            14  N1a N    28.3153  -17.6175
            15  C1y C    27.0572  -15.1713
            16  C1y C    20.9069  -22.8593
            17  O1a O    23.3530  -22.8593
            18  C1x C    19.7187  -20.7626
            19  O2x O    28.2454  -15.8702
            20  C1y C    27.0572  -13.7735
            21  C1z C    19.7187  -22.1604
            22  N1b N    20.9767  -24.2571
            23  C2y C    29.4335  -15.1713
            24  C1x C    28.2454  -13.0746
            25  N1a N    25.7992  -13.0746
            26  C1a C    19.9284  -25.2356
            27  C2x C    29.4335  -13.7735
            28  C1b C    30.6916  -15.8702
            29  N1a N    30.6916  -17.2681
            30  C1a C    18.5071  -22.8535
            31  O1a O    18.5063  -21.4604
BOND        33
            1    18  21 1
            2    24  27 1
            3     1   2 1
            4     1   3 1
            5     1   4 1 #Down
            6     2   5 1
            7     2   6 1 #Up
            8     3   7 1
            9     3   8 1 #Up
            10    9   4 1 #Down
            11    5  10 1
            12    7  11 1 #Down
            13    9  12 1
            14    9  13 1
            15   10  14 1 #Up
            16   15  11 1 #Down
            17   12  16 1
            18   12  17 1 #Down
            19   13  18 1
            20   15  19 1
            21   15  20 1
            22   16  21 1
            23   16  22 1 #Up
            24   19  23 1
            25   20  24 1
            26   20  25 1 #Down
            27   22  26 1
            28   23  27 2
            29   23  28 1
            30   28  29 1
            31    7  10 1
            32   21  30 1 #Down
            33   21  31 1 #Up
///
ENTRY       C00495                      Compound
NAME        Sulochrin
FORMULA     C17H16O7
MASS        332.0896
REACTION    R00060 R00061
ENZYME      1.21.3.4        1.21.3.5
DBLINKS     CAS: 519-57-3
            PubChem: 3778
            ChEBI: 16159
            KNApSAcK: C00000572
            NIKKAJI: J11.583E
ATOM        24
            1   C8y C    20.7152  -16.2144
            2   C8y C    20.0164  -15.0226
            3   C8y C    19.9971  -17.4045
            4   C5a C    22.1443  -16.2161
            5   C8x C    18.5627  -15.0244
            6   C7a C    20.5157  -13.9149
            7   C8x C    18.5646  -17.4045
            8   O2a O    20.7064  -18.5750
            9   C8y C    23.5594  -16.2144
            10  O5a O    22.1025  -17.5762
            11  C8y C    17.8378  -16.2161
            12  O7a O    21.8154  -13.9166
            13  O6a O    19.8064  -12.8842
            14  C1a C    19.8571  -19.7545
            15  C8y C    24.2756  -17.4009
            16  C8y C    24.2756  -15.0244
            17  O1a O    16.4281  -16.2266
            18  C8x C    25.7274  -17.4009
            19  O1a O    23.5594  -18.5662
            20  C8x C    25.7274  -15.0244
            21  O1a O    23.6294  -14.2649
            22  C8y C    26.4403  -16.2161
            23  C1a C    27.6699  -16.2161
            24  C1a C    22.6803  -12.5969
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   11  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 2
            20   16  21 1
            21   18  22 2
            22   22  23 1
            23    7  11 2
            24   20  22 1
            25   12  24 1
///
ENTRY       C00496                      Compound
NAME        Ubiquitin
REACTION    R02418 R03876 R05193
ENZYME      3.1.2.15        6.3.2.19        6.3.2.21
DBLINKS     CAS: 60267-61-0
            PubChem: 3779
///
ENTRY       C00497                      Compound
NAME        (R)-Malate;
            D-Malate;
            D-Malic acid
FORMULA     C4H6O5
MASS        134.0215
REACTION    R00215 R02419
PATHWAY     ko00650  Butanoate metabolism
ENZYME      1.1.1.83        4.2.1.31
DBLINKS     CAS: 636-61-3
            PubChem: 3780
            ChEBI: 30796
            PDB-CCD: DMR
            3DMET: B01268
            NIKKAJI: J14.674I
ATOM        9
            1   C1c C    25.0913  -18.6183
            2   C1b C    26.2922  -19.3110
            3   C6a C    23.8970  -19.3110
            4   C6a C    27.4865  -18.6183
            5   O6a O    22.7026  -18.6121
            6   O6a O    23.9032  -20.8279
            7   O6a O    28.6809  -19.3110
            8   O6a O    27.4802  -17.2335
            9   O1a O    25.0895  -17.2203
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     1   9 1 #Down
///
ENTRY       C00498                      Compound
NAME        ADP-glucose;
            Adenosine diphosphoglucose
FORMULA     C16H25N5O15P2
MASS        589.0822
REMARK      Same as: G11109
REACTION    R00948 R00951 R02420 R02421 R05328 R08515 R08676 R08946
PATHWAY     ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.1.13        2.4.1.21        2.4.1.113       2.4.1.213
            2.4.1.245       2.7.7.27        2.7.7.36        3.6.1.21
DBLINKS     PubChem: 3781
            ChEBI: 15751
            PDB-CCD: ADQ
            3DMET: B01269
            NIKKAJI: J14.393F
ATOM        38
            1   N4y N    30.2991  -15.1147
            2   C8y C    28.9983  -14.6854
            3   C1y C    29.4277  -17.4131
            4   C8x C    31.1009  -13.9971
            5   C8y C    28.9983  -13.3152
            6   N5x N    27.7924  -15.3737
            7   O2x O    28.2912  -16.5922
            8   C1y C    29.0109  -18.7011
            9   N5x N    30.3053  -12.9048
            10  C8y C    27.8050  -12.6080
            11  C8x C    26.5927  -14.5654
            12  C1y C    27.1799  -17.3940
            13  C1y C    27.6157  -18.7011
            14  O1a O    29.8256  -19.8061
            15  N5x N    26.5991  -13.2963
            16  N1a N    27.8114  -11.2379
            17  C1b C    25.8729  -16.9899
            18  O1a O    26.8263  -19.8185
            19  O2b O    24.5029  -16.9899
            20  P1b P    23.1263  -16.9899
            21  O2c O    21.7563  -16.9899
            22  O1c O    23.1263  -18.4301
            23  O1c O    23.1263  -15.5435
            24  P1b P    20.3797  -16.9899
            25  O2b O    19.0033  -16.9899
            26  O1c O    20.3797  -18.4301
            27  O1c O    20.3797  -15.5435
            28  C1y C    17.8100  -17.6782
            29  O2x O    16.6103  -16.9899
            30  C1y C    17.8100  -19.0484
            31  C1y C    15.4232  -17.6782
            32  C1y C    16.6103  -19.7365
            33  O1a O    19.0033  -19.7365
            34  C1y C    15.4232  -19.0484
            35  C1b C    14.2426  -16.9899
            36  O1a O    16.6103  -21.1067
            37  O1a O    14.2426  -19.7365
            38  O1a O    13.1945  -17.8802
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   28  25 1 #Down
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Down
            33   31  34 1
            34   31  35 1 #Up
            35   32  36 1 #Up
            36   34  37 1 #Down
            37   35  38 1
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   32  34 1
///
ENTRY       C00499                      Compound
NAME        Allantoate;
            Allantoic acid
FORMULA     C4H8N4O4
MASS        176.0546
REACTION    R02422 R02423 R02424 R02425
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      3.5.2.5         3.5.3.4         3.5.3.9
DBLINKS     CAS: 99-16-1
            PubChem: 3782
            ChEBI: 30837
            KNApSAcK: C00007470
            PDB-CCD: 1AL
            3DMET: B01270
            NIKKAJI: J11.619J
ATOM        12
            1   C1c C    26.9671  -25.7731
            2   N1b N    25.3903  -26.4757
            3   N1b N    28.4732  -26.4757
            4   C6a C    26.9671  -24.3548
            5   C5a C    24.3728  -25.7731
            6   C5a C    29.5614  -25.7731
            7   O6a O    28.1903  -23.6455
            8   O6a O    25.7439  -23.6455
            9   N1a N    23.1496  -26.4757
            10  O5a O    24.3728  -24.5669
            11  N1a N    30.7846  -26.4757
            12  O5a O    29.5614  -24.5669
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
///
ENTRY       C00500                      Compound
NAME        Biliverdin;
            Biliverdin IX alpha
FORMULA     C33H34N4O6
MASS        582.2478
REACTION    R00311 R02391 R02393 R02394 R03678 R03683 R05817 R05818
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.3.1.24        1.3.3.5         1.3.7.2         1.3.7.4
            1.3.7.5         1.14.99.3
DBLINKS     CAS: 114-25-0
            PubChem: 3783
            ChEBI: 17033
            3DMET: B01271
            NIKKAJI: J10.100A
ATOM        43
            1   C8y C    26.9083  -17.8985
            2   C8y C    28.0462  -18.7212
            3   C2b C    25.7004  -18.5987
            4   N4x N    27.3285  -16.5564
            5   C8y C    29.1900  -17.8868
            6   C1b C    28.0521  -20.1158
            7   C2y C    24.4925  -17.9042
            8   C8y C    28.7523  -16.5330
            9   C1a C    30.5204  -18.3127
            10  C2y C    23.3606  -18.7270
            11  N2x N    24.1483  -16.5213
            12  C2b C    29.4526  -15.3134
            13  C2y C    22.2168  -17.8925
            14  C1b C    23.3606  -20.1217
            15  C2y C    22.6604  -16.5504
            16  C2y C    28.7407  -14.0938
            17  C1a C    20.8864  -18.3186
            18  C1b C    22.1585  -20.8219
            19  C2b C    21.9542  -15.3193
            20  C2y C    29.1666  -12.7577
            21  N1x N    27.3285  -14.0938
            22  C6a C    22.1585  -22.2165
            23  C2y C    22.6661  -14.1055
            24  C2y C    28.0288  -11.9464
            25  C2b C    30.4913  -12.3199
            26  C5x C    26.9143  -12.7577
            27  O6a O    20.9505  -22.9167
            28  O6a O    23.3664  -22.9110
            29  C2y C    22.2402  -12.7693
            30  N1x N    24.0724  -14.1055
            31  C1a C    28.0288  -10.5461
            32  C2a C    31.5357  -13.2537
            33  O5x O    26.1089  -11.7307
            34  C2y C    23.3723  -11.9523
            35  C1a C    20.9214  -12.3258
            36  C5x C    24.4985  -12.7693
            37  C2b C    23.3780  -10.5519
            38  O5x O    25.2686  -11.6840
            39  C2a C    24.5917   -9.8633
            40  C1b C    29.2642  -20.8087
            41  C6a C    29.2702  -22.2048
            42  O6a O    30.4821  -22.8976
            43  O6a O    28.0640  -22.9079
BOND        46
            1     2   5 1
            2     2   6 1
            3     3   7 2
            4     4   8 1
            5     5   9 1
            6     7  10 1
            7     7  11 1
            8     8  12 1
            9    10  13 2
            10   10  14 1
            11   11  15 2
            12   12  16 2
            13   13  17 1
            14   14  18 1
            15   15  19 1
            16   16  20 1
            17   16  21 1
            18   18  22 1
            19   19  23 2
            20   20  24 2
            21   20  25 1
            22   21  26 1
            23   22  27 1
            24   22  28 2
            25   23  29 1
            26   23  30 1
            27   24  31 1
            28   25  32 2
            29   26  33 2
            30   29  34 2
            31   29  35 1
            32   30  36 1
            33   34  37 1
            34   36  38 2
            35   37  39 2
            36    5   8 2
            37   13  15 1
            38   24  26 1
            39   34  36 1
            40    6  40 1
            41    1   2 2
            42   40  41 1
            43    1   3 1
            44   41  42 2
            45    1   4 1
            46   41  43 1
///
ENTRY       C00501                      Compound
NAME        CDP-glucose;
            CDP-D-Glucose
FORMULA     C15H25N3O16P2
MASS        565.071
REACTION    R00956 R02426
PATHWAY     ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.7.33        4.2.1.45
DBLINKS     PubChem: 3784
            KNApSAcK: C00019342
            PDB-CCD: C5G
            3DMET: B01272
            NIKKAJI: J631.153I
ATOM        36
            1   C1y C    29.1927  -17.5529
            2   N4y N    30.0613  -15.2615
            3   O2x O    28.0596  -16.7345
            4   C1y C    28.7772  -18.8369
            5   C8y C    28.8654  -14.5629
            6   C8x C    31.2636  -14.5881
            7   C1y C    26.9579  -17.5339
            8   C1y C    27.3924  -18.8369
            9   O1a O    29.5892  -19.9386
            10  N5x N    28.8716  -13.1905
            11  O5x O    27.6755  -15.2427
            12  C8x C    31.2636  -13.1969
            13  C1b C    25.6487  -17.1312
            14  O1a O    26.6054  -19.9512
            15  C8y C    30.0677  -12.4981
            16  O2b O    24.2827  -17.1312
            17  N1a N    30.0677  -11.1320
            18  P1b P    22.9104  -17.1312
            19  O2c O    21.5444  -17.1312
            20  O1c O    22.9104  -18.5670
            21  O1c O    22.9104  -15.6888
            22  P1b P    20.1658  -17.1312
            23  O2b O    18.7999  -17.1248
            24  O1c O    20.1596  -18.5670
            25  O1c O    20.1658  -15.6888
            26  C1y C    17.6101  -17.8046
            27  O2x O    16.4142  -17.1248
            28  C1y C    17.6101  -19.1707
            29  C1y C    15.2307  -17.8110
            30  C1y C    16.4142  -19.8631
            31  O1a O    18.7999  -19.8631
            32  C1y C    15.2307  -19.1769
            33  C1b C    14.0598  -17.1248
            34  O1a O    16.4142  -21.2291
            35  O1a O    14.0598  -19.8631
            36  O1a O    13.0085  -18.0062
BOND        38
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36    7   8 1
            37   12  15 1
            38   30  32 1
///
ENTRY       C00502                      Compound
NAME        D-Xylonate
FORMULA     C5H10O6
MASS        166.0477
REACTION    R02427 R02428 R02429
PATHWAY     ko00040  Pentose and glucuronate interconversions
ENZYME      3.1.1.68        4.2.1.82
DBLINKS     CAS: 526-91-0
            PubChem: 3785
            ChEBI: 48093
            3DMET: B04688
            NIKKAJI: J387.172J
ATOM        11
            1   C1c C    22.2439  -16.1979
            2   C1c C    22.2362  -17.6533
            3   C1c C    22.2478  -14.7385
            4   O1a O    23.2880  -16.1901
            5   C6a C    22.2322  -19.1125
            6   O1a O    20.8197  -17.6455
            7   C1b C    22.2517  -13.2793
            8   O1a O    20.7963  -14.7347
            9   O6a O    20.9670  -19.8384
            10  O6a O    23.4936  -19.8461
            11  O1a O    21.2659  -12.4837
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
///
ENTRY       C00503                      Compound
NAME        Erythritol;
            Erythrol;
            Phycitol;
            Phycite;
            Erythrite
FORMULA     C4H10O4
MASS        122.0579
REMARK      Same as: D08915
REACTION    R02430
ENZYME      1.1.1.162       2.7.1.27
DBLINKS     CAS: 149-32-6
            PubChem: 3786
            ChEBI: 17113
            KNApSAcK: C00001161
            NIKKAJI: J43.360H
ATOM        8
            1   O1a O    29.4700  -17.7100
            2   C1b C    30.6824  -17.0100
            3   C1c C    31.8949  -17.7100
            4   C1c C    33.1073  -17.0100
            5   C1b C    34.3197  -17.7100
            6   O1a O    35.5322  -17.0100
            7   O1a O    31.8949  -19.1098
            8   O1a O    33.1073  -15.6100
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1
            7     4   8 1
///
ENTRY       C00504                      Compound
NAME        Folate;
            Pteroylglutamic acid;
            Folic acid
FORMULA     C19H19N7O6
MASS        441.1397
REMARK      Same as: D00070
REACTION    R00937 R00940 R02235 R02236
PATHWAY     ko00670  One carbon pool by folate
            ko00790  Folate biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko04144  Endocytosis
ENZYME      1.5.1.3         1.6.99.6 (I)
DBLINKS     CAS: 59-30-3
            PubChem: 3787
            ChEBI: 27470
            KNApSAcK: C00001539
            PDB-CCD: FOL
            3DMET: B01273
            NIKKAJI: J1.392G
ATOM        32
            1   C8y C    15.5904  -18.4449
            2   C8y C    15.5904  -17.0418
            3   N5x N    16.8180  -19.1464
            4   N5x N    14.3803  -19.1522
            5   N5x N    16.8123  -16.3228
            6   C8y C    14.3803  -16.3461
            7   C8x C    18.0458  -18.4507
            8   C8y C    13.1702  -18.4449
            9   C8y C    18.0341  -17.0301
            10  N4x N    13.1702  -17.0418
            11  O5x O    14.3745  -14.9549
            12  N1a N    11.9659  -19.1347
            13  C1b C    19.2325  -16.3286
            14  N1b N    20.4427  -17.0242
            15  C8y C    21.6528  -16.3228
            16  C8x C    22.8570  -17.0184
            17  C8x C    21.6411  -14.9198
            18  C8x C    24.0672  -16.3111
            19  C8x C    22.8453  -14.2182
            20  C8y C    24.0614  -14.9138
            21  C5a C    25.2715  -14.2123
            22  N1b N    26.4817  -14.9081
            23  O5a O    25.2656  -12.8152
            24  C1c C    27.6916  -14.2065
            25  C1b C    28.9077  -14.9021
            26  C6a C    27.6916  -12.8092
            27  C1b C    30.1179  -14.2006
            28  O6a O    28.8960  -12.1077
            29  O6a O    26.4757  -12.1136
            30  C6a C    31.3280  -14.8964
            31  O6a O    32.5381  -14.1948
            32  O6a O    31.3338  -16.2935
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32    7   9 1
            33    8  10 1
            34   19  20 1
///
ENTRY       C00505                      Compound
NAME        Gentamicin
COMMENT     Source: Micromonospora echinospora [TAX:1877]
            Gentamicin is a generic name for the 2-deoxystreptamine-derived
            aminoglycosides produced by M.echinospora and related species, and
            also an antibiotic complex, consisting of three closely related
            components, Gentamicin C1 [CPD:C07656], Gentamicin C2 [CPD:C02033],
            Gentamicin C1a [CPD:C00908] and Gentamicin A [CPD:C01917].
REACTION    R02432
ENZYME      2.7.7.46
DBLINKS     CAS: 1403-66-3
            PubChem: 3788
            ChEBI: 17833
            NIKKAJI: J4.074F
///
ENTRY       C00506                      Compound
NAME        L-Cysteate;
            L-Cysteic acid;
            3-Sulfoalanine;
            2-Amino-3-sulfopropionic acid
FORMULA     C3H7NO5S
MASS        169.0045
REACTION    R00901 R01682 R02433 R02434 R07634 R08699
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00430  Taurine and hypotaurine metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      2.6.1.1         4.1.1.15        4.1.1.29        4.4.1.10
            4.4.1.25
DBLINKS     CAS: 13100-82-8
            PubChem: 3789
            ChEBI: 17285
            PDB-CCD: OCS
            3DMET: B01274
            NIKKAJI: J8.084E
ATOM        10
            1   S4a S    27.9684  -16.7883
            2   C1b C    26.7742  -16.0600
            3   O1d O    29.2036  -16.1299
            4   C1c C    25.5683  -16.7533
            5   C6a C    24.3507  -16.0600
            6   N1a N    25.5683  -18.1572
            7   O6a O    23.1390  -16.7533
            8   O6a O    24.3507  -14.6560
            9   O1d O    27.2684  -18.0007
            10  O1d O    28.9584  -17.7782
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     4   6 1 #Down
            6     5   7 1
            7     5   8 2
            8     1   9 2
            9     1  10 2
///
ENTRY       C00507                      Compound
NAME        L-Rhamnose;
            6-Deoxy-L-mannose;
            L-Mannomethylose
FORMULA     C6H12O5
MASS        164.0685
REMARK
REACTION    R02436 R02437 R02438
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      3.2.1.66        5.3.1.14
DBLINKS     CAS: 3615-41-6
            PubChem: 3790
            ChEBI: 16055
            3DMET: B04689
            NIKKAJI: J8.185J
ATOM        11
            1   C1y C    25.6257  -16.5469
            2   C1y C    24.3975  -15.8366
            3   C1y C    26.8368  -15.8366
            4   O1a O    25.6257  -17.9499
            5   C1y C    24.3975  -14.4452
            6   O1a O    23.1981  -16.5469
            7   C1y C    26.8368  -14.4452
            8   O1a O    28.0477  -16.5469
            9   O2x O    25.6257  -13.7523
            10  C1a C    23.1923  -13.7466
            11  O1a O    28.0477  -13.7523
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Either
            11    7   9 1
///
ENTRY       C00508                      Compound
NAME        L-Ribulose;
            L-erythro-Pentulose;
            L-Arabinoketose;
            L-Arabinulose;
            L-Riboketose
FORMULA     C5H10O5
MASS        150.0528
REMARK
REACTION    R01761 R02439 R02441
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko01100  Metabolic pathways
ENZYME      1.1.1.13        2.7.1.16        5.3.1.4
DBLINKS     CAS: 2042-27-5
            PubChem: 3791
            ChEBI: 16880
            KNApSAcK: C00019634
            3DMET: B04690
            NIKKAJI: J14.173I
ATOM        10
            1   C1z C    25.8186  -15.1080
            2   C1y C    25.4042  -16.4155
            3   O2x O    24.6627  -14.2733
            4   C1b C    26.8109  -14.1098
            5   O1a O    27.1086  -15.5808
            6   C1y C    23.9856  -16.4155
            7   O1a O    26.2213  -17.5538
            8   C1x C    23.5362  -15.0846
            9   O1a O    28.0834  -14.6994
            10  O1a O    23.1685  -17.5595
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Up
            10    6   8 1
///
ENTRY       C00509                      Compound
NAME        Naringenin;
            4',5,7-Trihydroxyflavanone;
            (2S)-Naringenin;
            (-)-(2S)-Naringenin
FORMULA     C15H12O5
MASS        272.0685
REMARK
REACTION    R02442 R02443 R02444 R02445 R02446 R02897 R06553 R06610
            R07778 R08026 R08129 R08951
PATHWAY     ko00941  Flavonoid biosynthesis
            ko00943  Isoflavonoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.219       1.1.1.234       1.14.11.9       1.14.11.22
            1.14.13.21      1.14.13.86      1.14.13.88      2.4.1.185
            2.5.1.70        5.5.1.6
DBLINKS     CAS: 480-41-1
            PubChem: 3792
            ChEBI: 17846
            KNApSAcK: C00000982
            PDB-CCD: NAR
            3DMET: B01275
            NIKKAJI: J325.849A
ATOM        20
            1   C8y C    23.8080  -16.8448
            2   C8y C    23.8138  -15.4414
            3   C5x C    25.0191  -17.5435
            4   C8y C    22.6027  -17.5435
            5   O2x O    25.0307  -14.7485
            6   C8x C    22.6027  -14.7426
            7   C1x C    26.2303  -16.8564
            8   O5x O    25.0133  -18.9467
            9   C8x C    21.3857  -16.8448
            10  O1a O    22.6084  -18.9410
            11  C1y C    26.2361  -15.4530
            12  C8y C    21.3857  -15.4414
            13  C8y C    27.4530  -14.7543
            14  O1a O    20.1746  -14.7426
            15  C8x C    28.6584  -15.4706
            16  C8x C    27.4530  -13.3568
            17  C8x C    29.8754  -14.7718
            18  C8x C    28.6700  -12.6699
            19  C8y C    29.8811  -13.3684
            20  O1a O    31.0981  -12.6756
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   11  13 1 #Down
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  11 1
            21    9  12 2
            22   18  19 1
///
ENTRY       C00510                      Compound
NAME        Oleoyl-CoA;
            (9Z)-Octadecenoyl-CoA
FORMULA     C39H68N7O17P3S
MASS        1031.3605
REMARK
REACTION    R02222 R08176
PATHWAY     ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      1.14.19.1       3.1.2.2
DBLINKS     PubChem: 3793
            ChEBI: 15534
            3DMET: B04691
            NIKKAJI: J203.108F
ATOM        67
            1   N4y N    -0.4414    2.2690
            2   C1y C    -0.7448    0.9966
            3   C8y C    -1.7207    2.2690
            4   C8x C    -0.4379    3.0103
            5   O2x O    -1.3517    1.4345
            6   C1y C    -0.9655    0.3103
            7   C8y C    -1.7207    3.0103
            8   N5x N    -2.3655    1.8966
            9   N5x N    -1.0793    3.3828
            10  C1y C    -1.9483    1.0069
            11  C1y C    -1.7138    0.3103
            12  O1a O    -0.5345   -0.2828
            13  C8y C    -2.3655    3.3759
            14  C8x C    -3.0000    2.2690
            15  C1b C    -2.6345    1.2241
            16  O2b O    -2.0897   -0.2172
            17  N5x N    -3.0000    3.0103
            18  N1a N    -2.3655    4.1103
            19  O2b O    -3.6345    0.7517
            20  P1b P    -2.8690   -0.2103
            21  P1b P    -4.8035    0.7379
            22  O1c O    -2.8759    0.5069
            23  O1c O    -3.5862   -0.2276
            24  O1c O    -2.8759   -0.9483
            25  O2c O    -4.8035   -0.8138
            26  O1c O    -4.7966    1.4793
            27  O1c O    -5.5414    0.7483
            28  P1b P    -4.8000   -2.3069
            29  O2b O    -4.0379   -2.2931
            30  O1c O    -4.8138   -3.1759
            31  O1c O    -5.5345   -2.2931
            32  C1b C    -3.4034   -1.9276
            33  C1d C    -2.7690   -2.2931
            34  C1c C    -2.1345   -1.9276
            35  C1a C    -2.7621   -2.9483
            36  C1a C    -2.7931   -1.4828
            37  C5a C    -1.5000   -2.2931
            38  O1a O    -2.1345   -1.1931
            39  N1b N    -0.8690   -1.9276
            40  O5a O    -1.5000   -3.0276
            41  C1b C    -0.2310   -2.2931
            42  C1b C     0.4000   -1.9276
            43  C5a C     1.0379   -2.2931
            44  N1b N     1.6690   -1.9276
            45  O5a O     1.0379   -3.0241
            46  C1b C     2.3034   -2.2931
            47  C1b C     2.9379   -1.9276
            48  S2a S     3.5724   -2.2931
            49  C5a C     4.2034   -1.9241
            50  C1b C     4.8414   -2.2828
            51  O5a O     4.2103   -1.2241
            52  C1b C     5.4724   -1.9069
            53  C1b C     6.1103   -2.2655
            54  C1b C     6.7345   -1.8862
            55  C1b C     6.7172   -1.1552
            56  C1b C     6.0690   -0.8069
            57  C1b C     6.0517   -0.0759
            58  C2b C     5.2724   -0.0069
            59  C2b C     4.9103    0.6000
            60  C1b C     5.2655    1.2379
            61  C1b C     4.6310    1.6069
            62  C1b C     4.6310    2.3379
            63  C1b C     4.0000    2.7069
            64  C1b C     4.0000    3.4379
            65  C1b C     3.3655    3.8069
            66  C1b C     3.3690    4.5379
            67  C1a C     2.7345    4.9069
BOND        69
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 2
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   10  11 1
            69   14  17 1
///
ENTRY       C00511                      Compound
NAME        Propenoate;
            Acrylic acid;
            Acrylate;
            2-Propenoic acid;
            Vinylformic acid
FORMULA     C3H4O2
MASS        72.0211
REACTION    R02574 R05358 R05362 R05509 R05551
PATHWAY     ko00643  Styrene degradation
ENZYME      2.8.3.12        3.5.1.4         3.5.5.7         3.7.1.9
            4.4.1.3
DBLINKS     CAS: 79-10-7
            PubChem: 3794
            ChEBI: 18308 37080
            LipidBank: DFA0040
            PDB-CCD: AKR
            3DMET: B00118
            NIKKAJI: J1.493A
ATOM        5
            1   C6a C    25.5500  -16.7300
            2   C2b C    26.7400  -17.4300
            3   O6a O    25.5500  -15.3300
            4   O6a O    24.3600  -17.4300
            5   C2a C    28.0000  -16.7300
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
///
ENTRY       C00512                      Compound
NAME        S-Benzoate coenzyme A;
            Benzoyl-CoA
FORMULA     C28H40N7O17P3S
MASS        871.1414
REACTION    R00664 R01422 R02447 R02449 R02450 R02451 R02452 R02453
            R05316 R05506 R05585 R05587 R06310 R08171 R08423 R08430
PATHWAY     ko00360  Phenylalanine metabolism
            ko00632  Benzoate degradation via CoA ligation
            ko00642  Ethylbenzene degradation
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
ENZYME      1.2.1.58        1.3.99.15       1.3.99.20       1.4.-.-
            1.14.13.58      2.3.1.16        2.3.1.71        2.3.1.127
            2.3.1.144       2.3.1.151       2.3.1.166       2.3.1.-
            6.2.1.25
DBLINKS     CAS: 6756-74-7
            PubChem: 3795
            ChEBI: 15515
            3DMET: B04692
            NIKKAJI: J397.338G
ATOM        56
            1   N4y N     0.4862    2.8862
            2   C1y C     0.1759    1.5828
            3   C8y C    -0.8241    2.8862
            4   C8x C     0.4862    3.6448
            5   O2x O    -0.4448    2.0310
            6   C1y C    -0.0517    0.8793
            7   C8y C    -0.8241    3.6448
            8   N5x N    -1.4828    2.5035
            9   N5x N    -0.1690    4.0276
            10  C1y C    -1.0552    1.5966
            11  C1y C    -0.8172    0.8793
            12  O1a O     0.3897    0.2724
            13  C8y C    -1.4828    4.0207
            14  C8x C    -2.1310    2.8862
            15  C1b C    -1.7586    1.8172
            16  O2b O    -1.2034    0.3414
            17  N5x N    -2.1310    3.6448
            18  N1a N    -1.4862    4.7690
            19  O2b O    -2.7828    1.3310
            20  P1b P    -2.0000    0.3483
            21  P1b P    -3.9793    1.3172
            22  O1c O    -1.9414    1.0586
            23  O1c O    -2.7345    0.3276
            24  O1c O    -2.0069   -0.4069
            25  O2c O    -3.9828   -0.2690
            26  O1c O    -3.9759    2.0759
            27  O1c O    -4.7345    1.3310
            28  P1b P    -3.9759   -1.8000
            29  O2b O    -3.1966   -1.7828
            30  O1c O    -3.9897   -2.6862
            31  O1c O    -4.7310   -1.7862
            32  C1b C    -2.5483   -1.4103
            33  C1d C    -1.9000   -1.7862
            34  C1c C    -1.2483   -1.4103
            35  C1a C    -1.9069   -2.4517
            36  C1a C    -1.9138   -1.0103
            37  C5a C    -0.6000   -1.7862
            38  O1a O    -1.2483   -0.6586
            39  N1b N     0.0483   -1.4103
            40  O5a O    -0.6000   -2.5345
            41  C1b C     0.7000   -1.7862
            42  C1b C     1.3483   -1.4103
            43  C5a C     1.9966   -1.7862
            44  N1b N     2.6483   -1.4103
            45  O5a O     1.9966   -2.5345
            46  C1b C     3.2966   -1.7862
            47  C1b C     3.9448   -1.4103
            48  S2a S     4.5931   -1.7862
            49  C5a C     5.2414   -1.4069
            50  C8y C     5.8931   -1.7793
            51  O5a O     5.2414   -0.6586
            52  C8x C     5.8931   -2.5379
            53  C8x C     6.5414   -1.3966
            54  C8x C     6.5414   -2.9138
            55  C8x C     7.2000   -1.7793
            56  C8x C     7.2000   -2.5379
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 2
            54   53  55 1
            55   54  56 1
            56    7   9 1
            57   10  11 1
            58   14  17 1
            59   55  56 2
///
ENTRY       C00513                      Compound
NAME        CDP-glycerol
FORMULA     C12H21N3O13P2
MASS        477.055
REACTION    R00855 R00856 R04042
PATHWAY     ko00564  Glycerophospholipid metabolism
ENZYME      2.7.7.39        2.7.8.12        3.6.1.16
DBLINKS     PubChem: 3796
            ChEBI: 17885
            3DMET: B04693
            NIKKAJI: J14.062G
ATOM        30
            1   C1y C    28.2240  -18.2058
            2   N4y N    29.0859  -15.9319
            3   O2x O    27.0995  -17.3937
            4   C1y C    27.8117  -19.4801
            5   C8y C    27.8990  -15.2384
            6   C8x C    30.2790  -15.2634
            7   C1y C    26.0001  -18.1870
            8   C1y C    26.4310  -19.4801
            9   O1a O    28.6174  -20.5734
            10  N5x N    27.9053  -13.8766
            11  O5x O    26.7184  -15.9130
            12  C8x C    30.2790  -13.8828
            13  C1b C    24.7070  -17.7871
            14  O1a O    25.6564  -20.5859
            15  C8y C    29.0923  -13.1895
            16  O2b O    23.3513  -17.7871
            17  N1a N    29.0923  -11.8339
            18  P1b P    21.9896  -17.7871
            19  O2c O    20.6340  -17.7871
            20  O1c O    21.9896  -19.1427
            21  O1c O    21.9896  -16.3554
            22  P1b P    19.2658  -17.7871
            23  O2b O    17.9102  -17.7871
            24  O1c O    19.2597  -19.1427
            25  O1c O    19.2658  -16.3554
            26  C1b C    16.3673  -18.5618
            27  C1c C    15.2304  -18.0246
            28  C1b C    15.2304  -16.6690
            29  O1a O    14.0186  -18.4306
            30  O1a O    14.1997  -15.9005
BOND        31
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30    7   8 1
            31   12  15 1
///
ENTRY       C00514                      Compound
NAME        D-Mannonate
FORMULA     C6H12O7
MASS        196.0583
REACTION    R02454 R02455 R02456 R05606
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko01100  Metabolic pathways
ENZYME      1.1.1.57        1.1.1.131       4.2.1.8
DBLINKS     PubChem: 3797
            ChEBI: 17767 33076
            3DMET: B04694
            NIKKAJI: J13.218G
ATOM        13
            1   C1c C    22.1402  -15.4403
            2   C1c C    22.1402  -16.8436
            3   C1c C    22.1402  -14.0434
            4   O1a O    20.7432  -15.4403
            5   C1c C    22.1402  -18.2405
            6   O1a O    23.5434  -16.8436
            7   C6a C    22.1402  -12.6399
            8   O1a O    20.7432  -14.0434
            9   C1b C    22.1402  -19.6438
            10  O1a O    23.5434  -18.2405
            11  O6a O    20.9299  -11.9447
            12  O6a O    23.3568  -11.9447
            13  O1a O    20.9299  -20.3453
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
///
ENTRY       C00515                      Compound
NAME        D-Ornithine
FORMULA     C5H12N2O2
MASS        132.0899
REACTION    R00672 R02457 R02458 R02459 R02460 R02461
PATHWAY     ko00472  D-Arginine and D-ornithine metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.3         2.6.1.21        3.5.3.10        5.1.1.9
            5.1.1.10        5.1.1.12        5.4.3.5
DBLINKS     CAS: 348-66-3
            PubChem: 3798
            ChEBI: 16176
            PDB-CCD: ORD
            3DMET: B01276
            NIKKAJI: J9.191J
ATOM        9
            1   C1c C    20.3497  -16.8363
            2   C6a C    20.3497  -15.4393
            3   C1b C    21.5600  -17.5380
            4   N1a N    19.1331  -17.5380
            5   O6a O    21.5600  -14.7441
            6   O6a O    19.1331  -14.7441
            7   C1b C    22.7703  -16.8363
            8   C1b C    23.9869  -17.5380
            9   N1a N    25.1972  -16.8363
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C00516                      Compound
NAME        Fibronectin
REMARK      Same as: D00071
DBLINKS     PubChem: 3799
///
ENTRY       C00517                      Compound
NAME        Hexadecanal;
            Palmitaldehyde
FORMULA     C16H32O
MASS        240.2453
REACTION    R01277 R01704 R02462 R02463 R02464
PATHWAY     ko00071  Fatty acid metabolism
ENZYME      1.1.1.164       1.1.1.192       1.2.1.42        1.2.1.48
            1.3.1.27        4.1.2.27
DBLINKS     CAS: 629-80-1
            PubChem: 3800
            ChEBI: 17600
            LipidBank: DLD0088
            KNApSAcK: C00007542
            3DMET: B00119
            NIKKAJI: J1.704C
ATOM        17
            1   C1b C    22.1200  -16.4981
            2   C1b C    20.9106  -15.7969
            3   C1b C    23.3294  -15.7969
            4   C1b C    19.6949  -16.4981
            5   C1b C    24.5451  -16.4981
            6   C1b C    18.4856  -15.7969
            7   C1b C    25.7544  -15.7969
            8   C1b C    17.2762  -16.4981
            9   C1b C    26.9638  -16.4981
            10  C1b C    16.0605  -15.7969
            11  C1b C    28.1795  -15.7969
            12  C1b C    14.8512  -16.4981
            13  C1b C    29.3888  -16.4981
            14  C1b C    13.6355  -15.7969
            15  C4a C    30.6045  -15.7969
            16  C1a C    12.4261  -16.4981
            17  O4a O    31.8139  -16.4981
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 2
///
ENTRY       C00518                      Compound
NAME        Hyaluronate;
            Hyaluronic acid;
            [beta-N-Acetyl-D-glucosaminyl(1,4)beta-D-glucuronosyl(1,3)]n
FORMULA     (C14H21NO12)n
REMARK      Same as: D08043 G10505
REACTION    R02465 R05327
ENZYME      2.4.1.212       4.2.2.1
DBLINKS     CAS: 9004-61-9
            PubChem: 3801
            ChEBI: 16336
            NIKKAJI: J209.196H
ATOM        29
            1   C1y C    19.9500  -17.0100
            2   C1y C    19.9500  -18.4100
            3   C1y C    21.1624  -19.1100
            4   C1y C    22.3749  -18.4100
            5   C1y C    22.3749  -17.0100
            6   O2x O    21.1624  -16.3100
            7   C1b C    18.7376  -16.3100
            8   O2a O    23.6060  -16.2990
            9   O1a O    21.1624  -20.5098
            10  Z   *    15.7332  -24.0197
            11  O1a O    18.7376  -19.1100
            12  N1b N    23.6060  -19.1210
            13  O1a O    17.5421  -17.0004
            14  C1y C    24.8184  -15.5990
            15  C1y C    26.0592  -16.3155
            16  C1y C    27.2717  -15.6157
            17  C1y C    27.2719  -14.2157
            18  O2x O    26.0311  -13.4991
            19  C1y C    24.8186  -14.1990
            20  O1a O    26.0590  -17.7099
            21  C6a C    23.6346  -13.5151
            22  O6a O    22.4434  -14.2027
            23  O6a O    23.6348  -12.1102
            24  O1a O    28.5078  -13.5021
            25  Z   *    31.8102  -14.1964
            26  O1a O    28.5026  -16.3268
            27  C5a C    23.6060  -20.5210
            28  O5a O    22.3865  -21.2252
            29  C1a C    24.8017  -21.2113
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     5   8 1 #Up
            9     3   9 1 #Up
            10    9  10 1
            11    2  11 1 #Down
            12    4  12 1 #Down
            13    7  13 1
            14    8  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   15  20 1 #Up
            22   19  21 1 #Up
            23   21  22 1
            24   21  23 2
            25   17  24 1 #Up
            26   24  25 1
            27   16  26 1 #Down
            28   12  27 1
            29   27  28 2
            30   27  29 1
BRACKET     1    19.0400  -22.6800   19.0400  -20.9300
            1    29.6100  -13.0200   29.6100  -14.7700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14  15  16  17
            1   18  19  20  21  22  23  24  26  27  28  29
  REPEAT    1
///
ENTRY       C00519                      Compound
NAME        Hypotaurine;
            2-Aminoethanesulfinic acid
FORMULA     C2H7NO2S
MASS        109.0197
REACTION    R01681 R02466 R02467
PATHWAY     ko00430  Taurine and hypotaurine metabolism
            ko01100  Metabolic pathways
ENZYME      1.8.1.3         1.13.11.19      4.1.1.15        4.1.1.29
DBLINKS     CAS: 300-84-5
            PubChem: 3802
            ChEBI: 16668
            3DMET: B01277
            NIKKAJI: J11.604A
ATOM        6
            1   C1b C    22.1305  -17.2455
            2   S4a S    23.3402  -16.5441
            3   C1b C    20.9208  -16.5507
            4   O1d O    24.5628  -17.2327
            5   O1d O    23.3208  -15.0015
            6   N1a N    19.7047  -17.2455
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       C00520                      Compound
NAME        Plasminogen
DBLINKS     PubChem: 3803
///
ENTRY       C00521                      Compound
NAME        (-)-Limonene;
            (-)-(S)-Limonene;
            (-)-(4S)-Limonene
FORMULA     C10H16
MASS        136.1252
REMARK
REACTION    R02013 R02468 R02469 R02470
PATHWAY     ko00902  Monoterpenoid biosynthesis
            ko00903  Limonene and pinene degradation
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.47      1.14.13.48      1.14.13.49      4.2.3.16
DBLINKS     CAS: 5989-54-8
            PubChem: 3804
            ChEBI: 15383
            LIPIDMAPS: LMPR0102090002
            KNApSAcK: C00000803
            3DMET: B01278
            NIKKAJI: J85.992C
ATOM        10
            1   C1x C    24.5334  -17.9920
            2   C1x C    24.5334  -19.3921
            3   C1y C    25.7498  -20.0957
            4   C1x C    26.9590  -19.3921
            5   C2x C    26.9590  -17.9920
            6   C2y C    25.7498  -17.2954
            7   C1a C    25.7515  -15.8955
            8   C2c C    25.7515  -21.4957
            9   C2a C    24.5390  -22.1938
            10  C1a C    26.9659  -22.1907
BOND        10
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     6   7 1
            5     1   2 1
            6     3   8 1 #Up
            7     2   3 1
            8     8   9 2
            9     3   4 1
            10    8  10 1
///
ENTRY       C00522                      Compound
NAME        (R)-Pantoate;
            Pantoate;
            Pantoic acid
FORMULA     C6H12O4
MASS        148.0736
REACTION    R02471 R02472 R02473 R02474
PATHWAY     ko00770  Pantothenate and CoA biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.106       1.1.1.169       3.5.1.22        6.3.2.1
DBLINKS     CAS: 470-29-1
            PubChem: 3805
            ChEBI: 14737 15980
            KNApSAcK: C00007622
            PDB-CCD: PAF
            3DMET: B00120
            NIKKAJI: J23.325K
ATOM        10
            1   O6a O    29.2600  -16.0300
            2   C6a C    28.0700  -16.7300
            3   C1c C    26.8100  -16.0300
            4   C1d C    25.6200  -16.7300
            5   C1b C    24.4300  -16.0300
            6   O1a O    23.1700  -16.7300
            7   O6a O    28.0700  -18.1300
            8   O1a O    26.8100  -14.6300
            9   C1a C    24.6400  -17.7100
            10  C1a C    26.6000  -17.7100
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 1
///
ENTRY       C00523                      Compound
NAME        Androsterone;
            3alpha-Hydroxy-5alpha-androstan-17-one
FORMULA     C19H30O2
MASS        290.2246
REMARK
REACTION    R02476 R02477 R02478
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50        1.1.1.209       1.1.1.213       2.4.1.17
DBLINKS     CAS: 53-41-8
            PubChem: 3806
            ChEBI: 16032
            3DMET: B01279
            NIKKAJI: J4.145I
ATOM        21
            1   C1y C    30.1688  -17.6306
            2   C1y C    29.0125  -16.9799
            3   C1y C    31.3061  -16.9673
            4   C1x C    30.1751  -18.9636
            5   C1z C    27.8816  -17.6432
            6   C1x C    29.0062  -15.6594
            7   C1z C    31.2997  -15.6594
            8   C1x C    33.6122  -16.9735
            9   C1x C    29.0251  -19.6333
            10  C1y C    27.8878  -18.9636
            11  C1x C    26.7254  -16.9987
            12  C1a C    27.8566  -16.0321
            13  C1x C    30.1497  -14.9960
            14  C5x C    32.4433  -14.9833
            15  C1a C    31.2621  -14.0921
            16  C1x C    33.5995  -15.6403
            17  C1x C    26.7443  -19.6460
            18  C1x C    25.6517  -17.6622
            19  O5x O    32.4369  -13.6060
            20  C1y C    25.5881  -18.9828
            21  O1a O    24.1539  -19.7156
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 2
            19   17  20 1
            20   20  21 1 #Down
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
///
ENTRY       C00524                      Compound
NAME        Cytochrome c;
            Holocytochrome c
FORMULA     C42H44FeN8O8S2R4
REMARK      Same as: D00072
COMMENT     Heme type: Heme C [CPD:C15817]
            reduced form [CPD:C00126]
            oxidized form [CPD:C00125]
REACTION    R02480 R05198 R05285
PATHWAY     ko00190  Oxidative phosphorylation
            ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.2.8         1.17.99.1 (C)   4.4.1.17
DBLINKS     CAS: 9007-43-6
            PubChem: 3807
            ChEBI: 18070
            NIKKAJI: J209.145C
ATOM        65
            1   C8y C    26.4746  -25.8650
            2   C8x C    25.2321  -26.4070
            3   N4y N    26.5689  -24.5105
            4   C8y C    27.8058  -26.3773
            5   C8y C    23.9534  -25.8965
            6   C8y C    27.8883  -24.1959
            7   C8y C    28.6144  -25.3428
            8   C8y C    22.7474  -26.5017
            9   N5x N    23.7390  -24.5468
            10  C8x C    28.3756  -22.9767
            11  N4y N    23.6445  -21.6212
            12  C8y C    21.7775  -25.5972
            13  C8y C    22.4080  -24.3266
            14  C8y C    27.8766  -21.7589
            15  C8y C    23.8171  -20.2717
            16  C8y C    22.2950  -21.8591
            17  C8x C    21.8673  -23.1261
            18  C8y C    28.4886  -20.5280
            19  N5x N    26.5329  -21.5502
            20  C8y C    22.5863  -19.6959
            21  C8x C    25.0480  -19.6132
            22  C8y C    21.6541  -20.6702
            23  C8y C    27.5200  -19.5888
            24  C8y C    26.3136  -20.2193
            25  C1c C    22.5747  -18.3230
            26  C1a C    20.2870  -20.6702
            27  C1a C    27.5084  -18.2157
            28  C1a C    23.7584  -17.6229
            29  C1c C    29.8441  -20.3026
            30  C1a C    30.7582  -21.4129
            31  C1b C    27.7688  -27.8205
            32  C1b C    29.0096  -28.5705
            33  C6a C    28.9731  -30.0126
            34  O6a O    30.2137  -30.7626
            35  O6a O    27.7100  -30.7117
            36  C1b C    22.6923  -27.8455
            37  C1b C    21.4956  -28.4769
            38  C6a C    21.4406  -29.8206
            39  O6a O    20.2439  -30.4449
            40  O6a O    22.5755  -30.5470
            41  C1a C    20.3364  -25.6635
            42  C1a C    29.9222  -25.4060
            43  Z   Fe   25.0654  -23.0671
            44  S2a S    21.3689  -17.6419
            45  C1b C    21.3552  -16.2332
            46  C1c C    20.1156  -15.5332
            47  N1b N    18.9275  -16.2344
            48  C5a C    20.1022  -14.1346
            49  N1b N    18.8582  -13.4317
            50  O5a O    21.2818  -13.4382
            51  S2a S    30.3412  -18.9756
            52  C1b C    31.7328  -18.7439
            53  C1c C    32.2236  -17.4345
            54  C5a C    33.6210  -17.2020
            55  N1b N    31.3349  -16.3545
            56  O5a O    34.5216  -18.2967
            57  N1b N    34.1110  -15.8951
            58  C5a C    18.9275  -17.6344
            59  C5a C    29.9349  -16.3545
            60  R   R    18.8582  -12.0317
            61  R   R    35.5110  -15.8951
            62  R   R    17.7151  -18.3344
            63  R   R    29.2349  -15.1421
            64  O5a O    20.1399  -18.3344
            65  O5a O    29.2349  -17.5669
BOND        70
            1    11  16 1
            2    13  17 2
            3    14  18 1
            4    14  19 2
            5    15  20 2
            6    15  21 1
            7    16  22 2
            8    18  23 2
            9    19  24 1
            10   20  25 1
            11   22  26 1
            12   23  27 1
            13    6   7 1
            14   12  13 1
            15   16  17 1
            16   20  22 1
            17   21  24 2
            18   23  24 1
            19   25  28 1
            20   18  29 1
            21   29  30 1
            22    1   2 2
            23    4  31 1
            24    1   3 1
            25   31  32 1
            26    1   4 1
            27   32  33 1
            28    2   5 1
            29   33  34 2
            30    3   6 1
            31   33  35 1
            32    4   7 2
            33    8  36 1
            34    5   8 1
            35   36  37 1
            36    5   9 2
            37   37  38 1
            38    6  10 2
            39   38  39 1
            40    8  12 2
            41   38  40 2
            42    9  13 1
            43   12  41 1
            44   10  14 1
            45    7  42 1
            46   11  15 1
            47   11  43 1
            48    3  43 1
            49   25  44 1
            50   44  45 1
            51   46  45 1 #Down
            52   46  47 1
            53   46  48 1
            54   48  49 1
            55   48  50 2
            56   29  51 1
            57   51  52 1
            58   53  52 1 #Down
            59   53  54 1
            60   53  55 1
            61   54  56 2
            62   54  57 1
            63   47  58 1
            64   55  59 1
            65   49  60 1
            66   57  61 1
            67   58  62 1
            68   59  63 1
            69   58  64 2
            70   59  65 2
///
ENTRY       C00525                      Compound
NAME        D-Tryptophan
FORMULA     C11H12N2O2
MASS        204.0899
REMARK
REACTION    R02481 R02482 R07362
ENZYME      1.13.11.52      2.3.1.34        2.3.1.112
DBLINKS     CAS: 153-94-6
            PubChem: 3808
            ChEBI: 16296
            PDB-CCD: DTR
            3DMET: B01280
            NIKKAJI: J9.185E
ATOM        15
            1   C8y C    19.8100  -22.3300
            2   C1b C    21.0000  -21.6300
            3   C1c C    22.2600  -22.3300
            4   C6a C    23.4500  -21.6300
            5   O6a O    24.6400  -22.3300
            6   C8y C    18.5265  -21.7710
            7   C8y C    17.5981  -22.8190
            8   N4x N    18.3080  -24.0257
            9   C8x C    19.6750  -23.7235
            10  C8x C    18.0830  -20.4431
            11  C8x C    16.7113  -20.1631
            12  C8x C    15.7830  -21.2111
            13  C8x C    16.2264  -22.5390
            14  N1a N    22.2772  -23.7299
            15  O6a O    23.4500  -20.2300
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     1   9 2
            10    6  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    7  13 2
            15    3  14 1 #Down
            16    4  15 2
///
ENTRY       C00526                      Compound
NAME        Deoxyuridine;
            2-Deoxyuridine;
            2'-Deoxyuridine
FORMULA     C9H12N2O5
MASS        228.0746
REMARK
REACTION    R01879 R02099 R02102 R02484 R02485 R02486
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      1.14.11.3       1.14.11.10      2.4.2.1         2.4.2.4
            2.4.2.23        2.7.1.21        3.1.3.5         3.5.4.5
            3.5.4.14
DBLINKS     CAS: 951-78-0
            PubChem: 3809
            ChEBI: 16450
            KNApSAcK: C00019697
            PDB-CCD: DUR
            3DMET: B01281
            NIKKAJI: J7.186B
ATOM        16
            1   C1y C    25.8014  -16.2807
            2   N4y N    27.1414  -15.8321
            3   O2x O    24.7119  -15.4709
            4   C1x C    25.3935  -17.6383
            5   C8y C    28.1902  -16.7643
            6   C8x C    27.4327  -14.4688
            7   C1y C    23.5757  -16.3040
            8   C1y C    23.9952  -17.6383
            9   N4x N    29.5243  -16.3274
            10  O5x O    27.9106  -18.1393
            11  C8x C    28.7554  -14.0261
            12  C1b C    22.2416  -15.8788
            13  O1a O    23.1621  -18.7687
            14  C8y C    29.8098  -14.9583
            15  O1a O    21.2102  -16.8226
            16  O5x O    31.1382  -14.5213
BOND        17
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   12  15 1
            15   14  16 2
            16    7   8 1
            17   11  14 1
///
ENTRY       C00527                      Compound
NAME        Glutaryl-CoA
FORMULA     C26H42N7O19P3S
MASS        881.1469
REACTION    R01933 R02402 R02487 R02488 R02571 R05579 R05586
PATHWAY     ko00071  Fatty acid metabolism
            ko00310  Lysine degradation
            ko00380  Tryptophan metabolism
            ko00632  Benzoate degradation via CoA ligation
            ko01100  Metabolic pathways
ENZYME      1.2.4.2         1.3.99.7        1.8.1.4         2.3.1.61
            2.3.1.-         6.2.1.6
DBLINKS     CAS: 3131-84-8
            PubChem: 3810
            ChEBI: 15524
            PDB-CCD: GRA
            3DMET: B04695
            NIKKAJI: J1.748.735C
ATOM        56
            1   N4y N     0.3759    2.6138
            2   C1y C     0.0897    1.4034
            3   C8y C    -0.8414    2.6138
            4   C8x C     0.3793    3.3172
            5   C1y C    -0.1241    0.7483
            6   O2x O    -0.4862    1.8207
            7   C8y C    -0.8414    3.3172
            8   N5x N    -1.4517    2.2552
            9   N5x N    -0.2310    3.6690
            10  C1y C    -0.8345    0.7483
            11  O1a O     0.2862    0.1862
            12  C1y C    -1.0552    1.4138
            13  C8y C    -1.4517    3.6655
            14  C8x C    -2.0517    2.6138
            15  O2b O    -1.1897    0.2517
            16  C1b C    -1.7069    1.6172
            17  N5x N    -2.0517    3.3172
            18  N1a N    -1.4517    4.3586
            19  P1b P    -1.9310    0.2552
            20  O2b O    -2.6586    1.1690
            21  O1c O    -1.9448    0.9448
            22  O1c O    -2.6103    0.2379
            23  O1c O    -1.9345   -0.4448
            24  P1b P    -3.7690    1.1552
            25  O2c O    -3.7690   -0.3172
            26  O1c O    -3.7793    1.8345
            27  O1c O    -4.4690    1.1655
            28  P1b P    -3.7655   -1.7379
            29  O2b O    -3.0414   -1.7241
            30  O1c O    -3.7759   -2.5621
            31  O1c O    -4.4655   -1.7241
            32  C1b C    -2.4379   -1.3759
            33  C1d C    -1.8379   -1.7241
            34  C1c C    -1.2345   -1.3759
            35  C1a C    -1.8241   -2.4241
            36  C1a C    -1.8621   -0.9724
            37  C5a C    -0.6310   -1.7241
            38  O1a O    -1.2345   -0.6793
            39  N1b N    -0.0276   -1.3759
            40  O5a O    -0.6310   -2.4207
            41  C1b C     0.5759   -1.7241
            42  C1b C     1.1759   -1.3759
            43  C5a C     1.7793   -1.7241
            44  N1b N     2.3828   -1.3759
            45  O5a O     1.7793   -2.4207
            46  C1b C     2.9862   -1.7241
            47  C1b C     3.5897   -1.3759
            48  S2a S     4.1931   -1.7241
            49  C5a C     4.7931   -1.3759
            50  C1b C     5.3965   -1.7241
            51  O5a O     4.7931   -0.6793
            52  C1b C     6.0000   -1.3759
            53  C1b C     6.6035   -1.7241
            54  C6a C     7.2069   -1.3759
            55  O6a O     7.8069   -1.7241
            56  O6a O     7.2035   -0.6793
BOND        58
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   54  56 2
            56    7   9 1
            57   10  12 1
            58   14  17 1
///
ENTRY       C00528                      Compound
NAME        Glycopeptide
FORMULA     C36H64N8O17
MASS        880.4389
DBLINKS     PubChem: 3811
            NIKKAJI: J2.729.651C
ATOM        61
            1   C1y C    17.1636  -22.3914
            2   C1y C    17.1636  -23.8006
            3   C1y C    18.3840  -24.5053
            4   C1y C    19.6045  -23.8006
            5   C1y C    19.6045  -22.3914
            6   O2x O    18.3840  -21.6868
            7   C1b C    15.9432  -21.6868
            8   O2a O    20.8437  -21.6757
            9   O1a O    18.3840  -25.7734
            10  O1a O    15.9432  -24.5053
            11  N1b N    20.8437  -24.5163
            12  O1a O    14.7398  -22.3817
            13  C1y C    22.0641  -20.9711
            14  C1y C    23.3131  -21.6923
            15  C1y C    24.5336  -20.9879
            16  C1y C    24.5337  -19.5787
            17  O2x O    23.2847  -18.8573
            18  C1y C    22.0642  -19.5619
            19  C1b C    20.8725  -18.8735
            20  O2a O    23.3129  -23.0959
            21  O1a O    25.7779  -18.8603
            22  N1b N    25.7727  -21.7037
            23  O1a O    19.6735  -19.5656
            24  C1c C    24.5142  -23.8006
            25  C5a C    24.5142  -25.2099
            26  C1a C    25.7200  -23.0395
            27  O5a O    23.2770  -25.9244
            28  N1b N    25.7177  -25.9047
            29  C1c C    26.9099  -25.2099
            30  C5a C    28.1304  -25.9145
            31  N1b N    29.3508  -25.2099
            32  C1c C    30.5712  -25.9145
            33  C1b C    31.7917  -25.2099
            34  C1b C    33.0121  -25.9145
            35  C5a C    34.2325  -25.2099
            36  N1b N    35.4530  -25.9145
            37  C1c C    36.6734  -25.2099
            38  C1a C    26.9071  -24.1531
            39  O5a O    28.1304  -27.3235
            40  C5a C    30.5712  -27.3236
            41  O5a O    29.3359  -28.0369
            42  N1a N    31.7767  -28.0197
            43  O5a O    34.2325  -23.8007
            44  C5a C    37.9000  -25.9180
            45  C1b C    36.6734  -23.8006
            46  N1b N    39.1064  -25.2214
            47  O5a O    37.9000  -27.3236
            48  C1c C    40.3001  -25.9105
            49  C6a C    41.5000  -25.2174
            50  O6a O    42.6969  -25.9085
            51  O6a O    41.5000  -23.8009
            52  C1a C    40.3003  -27.3235
            53  C1b C    37.9000  -23.0925
            54  C1b C    37.9000  -21.6833
            55  C1b C    39.1034  -20.9883
            56  N1a N    39.1034  -19.5791
            57  C5a C    20.8437  -25.9256
            58  O5a O    19.6162  -26.6344
            59  C1a C    22.0473  -26.6204
            60  C1b C    26.9773  -21.0085
            61  C1a C    28.1653  -21.6949
BOND        62
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     5   8 1 #Up
            9     3   9 1 #Up
            10    2  10 1 #Down
            11    4  11 1 #Down
            12    7  12 1
            13    8  13 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   18  19 1 #Up
            21   14  20 1 #Up
            22   16  21 1
            23   15  22 1 #Down
            24   19  23 1
            25   20  24 1
            26   24  25 1
            27   24  26 1
            28   25  27 2
            29   25  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   29  38 1 #Down
            40   30  39 2
            41   32  40 1 #Down
            42   40  41 2
            43   40  42 1
            44   35  43 2
            45   37  44 1
            46   37  45 1 #Down
            47   44  46 1
            48   44  47 2
            49   46  48 1
            50   48  49 1
            51   49  50 1
            52   49  51 2
            53   48  52 1 #Down
            54   45  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   11  57 1
            59   57  58 2
            60   57  59 1
            61   22  60 1
            62   60  61 1
///
ENTRY       C00530                      Compound
NAME        p-Benzenediol;
            Hydroquinone;
            1,4-Benzenediol;
            1,4-Dihydroxybenzene;
            Benzene-1,4-diol;
            Quinol;
            4-Hydroxyphenol
FORMULA     C6H6O2
MASS        110.0368
REMARK      Same as: D00073
REACTION    R01297 R01299 R02363 R02489 R04458 R05133 R05244 R05246
            R05267 R05482 R05769 R06851 R06893 R07222 R09105
PATHWAY     ko00350  Tyrosine metabolism
            ko00361  gamma-Hexachlorocyclohexane degradation
            ko00363  Bisphenol A degradation
            ko00623  2,4-Dichlorobenzoate degradation
            ko00740  Riboflavin metabolism
            ko01100  Metabolic pathways
ENZYME      1.6.5.6         1.13.11.-       1.14.13.64      1.14.13.-
            1.14.18.1       1.17.5.1        1.97.1.-        2.4.1.218
            3.1.1.2         3.1.1.-         3.2.1.86        4.1.1.62
DBLINKS     CAS: 123-31-9
            PubChem: 3812
            ChEBI: 17594
            KNApSAcK: C00002656
            3DMET: B00121
            NIKKAJI: J2.929G
ATOM        8
            1   C8y C    23.5900  -17.5133
            2   C8x C    22.3815  -16.7971
            3   C8x C    24.8050  -16.7971
            4   O1a O    23.5837  -18.9007
            5   C8x C    22.3815  -15.3901
            6   C8x C    24.8050  -15.3901
            7   C8y C    23.5900  -14.6995
            8   O1a O    23.5837  -13.3056
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     7   8 1
            8     6   7 1
///
ENTRY       C00531                      Compound
NAME        Itaconyl-CoA
FORMULA     C26H40N7O19P3S
MASS        879.1313
REACTION    R02404 R02405 R02406 R02407 R02490 R02491
PATHWAY     ko00660  C5-Branched dibasic acid metabolism
ENZYME      2.8.3.7         4.2.1.56        6.2.1.4         6.2.1.5
DBLINKS     PubChem: 3813
            ChEBI: 15528
            3DMET: B04696
            NIKKAJI: J2.729.652A
ATOM        56
            1   N4y N     0.4862    2.7690
            2   C1y C     0.1759    1.4655
            3   C8y C    -0.8241    2.7690
            4   C8x C     0.4862    3.5241
            5   C1y C    -0.0517    0.7586
            6   O2x O    -0.4448    1.9138
            7   C8y C    -0.8241    3.5241
            8   N5x N    -1.4828    2.3828
            9   N5x N    -0.1690    3.9069
            10  C1y C    -0.8172    0.7586
            11  O1a O     0.3897    0.1517
            12  C1y C    -1.0552    1.4759
            13  C8y C    -1.4828    3.9000
            14  C8x C    -2.1310    2.7690
            15  O2b O    -1.2034    0.2207
            16  C1b C    -1.7586    1.6965
            17  N5x N    -2.1310    3.5241
            18  N1a N    -1.4862    4.6517
            19  P1b P    -2.0000    0.2276
            20  O2b O    -2.7828    1.2103
            21  O1c O    -1.9414    0.9414
            22  O1c O    -2.7345    0.2103
            23  O1c O    -2.0069   -0.5276
            24  P1b P    -3.9793    1.1966
            25  O2c O    -3.9828   -0.3897
            26  O1c O    -3.9759    1.9552
            27  O1c O    -4.7345    1.2103
            28  P1b P    -3.9759   -1.9207
            29  O2b O    -3.1966   -1.9035
            30  O1c O    -3.9897   -2.8069
            31  O1c O    -4.7310   -1.9069
            32  C1b C    -2.5483   -1.5310
            33  C1d C    -1.9000   -1.9035
            34  C1c C    -1.2483   -1.5310
            35  C1a C    -1.9069   -2.5724
            36  C1a C    -1.9138   -1.1310
            37  C5a C    -0.6000   -1.9035
            38  O1a O    -1.2483   -0.7793
            39  N1b N     0.0483   -1.5310
            40  O5a O    -0.6000   -2.6552
            41  C1b C     0.7000   -1.9035
            42  C1b C     1.3483   -1.5310
            43  C5a C     1.9966   -1.9035
            44  N1b N     2.6483   -1.5310
            45  O5a O     1.9966   -2.6552
            46  C1b C     3.2966   -1.9035
            47  C1b C     3.9448   -1.5310
            48  S2a S     4.5966   -1.9035
            49  C5a C     5.2448   -1.5310
            50  C1b C     5.8931   -1.9069
            51  O5a O     5.2448   -0.7828
            52  C2c C     6.5448   -1.5310
            53  C6a C     6.5448   -0.7828
            54  C2a C     7.1931   -1.9069
            55  O6a O     5.8931   -0.4103
            56  O6a O     7.1966   -0.4103
BOND        58
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   53  56 2
            56    7   9 1
            57   10  12 1
            58   14  17 1
///
ENTRY       C00532                      Compound
NAME        L-Arabitol;
            L-Arabinol;
            L-Arabinitol;
            L-Lyxitol
FORMULA     C5H12O5
MASS        152.0685
REACTION    R01758 R01759 R01903 R02441
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko01100  Metabolic pathways
ENZYME      1.1.1.12        1.1.1.13        1.1.1.21
DBLINKS     CAS: 7643-75-6
            PubChem: 3814
            ChEBI: 18403
            3DMET: B01282
            NIKKAJI: J8.955I
ATOM        10
            1   C1c C    22.1155  -15.8227
            2   C1c C    20.9237  -16.5114
            3   C1c C    23.3209  -16.5114
            4   O1a O    22.1155  -14.5014
            5   C1b C    19.6957  -15.8227
            6   O1a O    20.9237  -18.0653
            7   C1b C    24.5399  -15.8227
            8   O1a O    23.3209  -18.0653
            9   O1a O    18.4767  -16.5114
            10  O1a O    25.7679  -16.5114
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     7  10 1
///
ENTRY       C00533                      Compound
NAME        Nitric oxide;
            NO;
            Nitrogen monoxide
FORMULA     NO
MASS        29.998
REMARK      Same as: D00074
REACTION    R00111 R00280 R00294 R00557 R00783 R00784 R00785 R02492
            R05724 R05725
PATHWAY     ko00330  Arginine and proline metabolism
            ko00910  Nitrogen metabolism
            ko04145  Phagosome
            ko04370  VEGF signaling pathway
            ko04540  Gap junction
            ko04626  Plant-pathogen interaction
            ko04730  Long-term depression
            ko04940  Type I diabetes mellitus
            ko04970  Salivary secretion
            ko05010  Alzheimer's disease
            ko05014  Amyotrophic lateral sclerosis (ALS)
            ko05140  Leishmaniasis
            ko05142  Chagas disease
            ko05144  Malaria
            ko05146  Amoebiasis
            ko05330  Allograft rejection
            ko05332  Graft-versus-host disease
ENZYME      1.7.2.1         1.7.99.7        1.14.12.17      1.14.13.39
DBLINKS     CAS: 10102-43-9
            PubChem: 3815
            ChEBI: 16480
            3DMET: B00122
            NIKKAJI: J161.349I
ATOM        2
            1   O3a O    -0.4138    0.0034
            2   N2a N     0.4138   -0.0034 #^
BOND        1
            1     1   2 2
///
ENTRY       C00534                      Compound
NAME        Pyridoxamine;
            PM
FORMULA     C8H12N2O2
MASS        168.0899
REMARK
REACTION    R01710 R01712 R01713 R02493 R02494 R05839
PATHWAY     ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.5         2.6.1.30        2.6.1.31        2.6.1.54
            2.7.1.35        3.1.3.74
DBLINKS     CAS: 85-87-0
            PubChem: 3816
            ChEBI: 16410
            KNApSAcK: C00007504
            PDB-CCD: PXM
            3DMET: B00123
            NIKKAJI: J3.891A
ATOM        12
            1   C8y C    25.0720  -15.4651
            2   C8y C    26.2838  -16.1643
            3   C8y C    23.8483  -16.1643
            4   C1b C    25.0777  -14.0725
            5   C8x C    26.2838  -17.5741
            6   C1b C    27.4839  -15.4651
            7   C8y C    23.8483  -17.5741
            8   O1a O    22.6482  -15.4651
            9   N1a N    26.2838  -13.3792
            10  N5x N    25.0720  -18.2849
            11  O1a O    28.6959  -16.1643
            12  C1a C    22.6423  -18.2675
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  10 1
///
ENTRY       C00535                      Compound
NAME        Testosterone;
            17beta-Hydroxy-4-androsten-3-one
FORMULA     C19H28O2
MASS        288.2089
REMARK      Same as: D00075
REACTION    R01836 R01838 R02497 R02498 R02499 R02501 R02502 R02503
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
            ko05200  Pathways in cancer
            ko05215  Prostate cancer
            map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
ENZYME      1.1.1.51        1.1.1.63        1.1.1.64        1.1.1.145
            1.1.1.239       1.3.1.3         1.3.99.5        1.14.14.1
            2.4.1.17        5.3.3.1
DBLINKS     CAS: 58-22-0
            PubChem: 3817
            ChEBI: 17347
            KNApSAcK: C00003675
            PDB-CCD: TES
            3DMET: B01283
            NIKKAJI: J4.590J
ATOM        21
            1   C1x C    28.4900  -18.2000
            2   C5x C    28.4900  -19.6000
            3   C2x C    29.6800  -20.2300
            4   C2y C    30.8700  -19.6000
            5   C1z C    30.8700  -18.2000
            6   C1x C    29.6800  -17.5000
            7   C1x C    32.0600  -20.2300
            8   C1x C    33.1800  -19.6000
            9   C1y C    33.1800  -18.2000
            10  C1y C    32.0600  -17.5000
            11  C1y C    34.4400  -17.5000
            12  C1z C    34.4400  -16.1700
            13  C1x C    33.1800  -15.4700
            14  C1x C    32.0600  -16.1700
            15  O5x O    27.3700  -20.2300
            16  C1a C    34.4400  -14.8400
            17  C1a C    30.8700  -16.8700
            18  C1x C    36.8200  -17.5000
            19  C1x C    36.8200  -16.1700
            20  C1y C    35.6300  -15.4700
            21  O1a O    35.6300  -14.1400
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18   12  16 1 #Up
            19    5  17 1 #Up
            20   11  18 1
            21   18  19 1
            22   19  20 1
            23   12  20 1
            24   20  21 1 #Up
///
ENTRY       C00536                      Compound
NAME        Triphosphate;
            Triphosphoric acid;
            Tripolyphosphate;
            Inorganic triphosphate
FORMULA     P3H5O10
MASS        257.9096
REACTION    R00138 R01492 R01856 R02504 R04286 R05220 R07268
PATHWAY     ko00190  Oxidative phosphorylation
ENZYME      2.5.1.17        2.7.4.1         3.1.5.1         3.6.1.2
            3.6.1.25        4.2.3.12
DBLINKS     PubChem: 3818
            ChEBI: 18036 39949
            PDB-CCD: 3PO
            3DMET: B00124
            NIKKAJI: J236.802A
ATOM        13
            1   O2c O    20.7253  -16.1700
            2   P1b P    22.1200  -16.1700
            3   P1b P    19.3242  -16.1700
            4   O2c O    23.5211  -16.1700
            5   O1c O    22.1200  -14.7689
            6   O1c O    22.1200  -17.5711
            7   O1c O    17.9232  -16.1700
            8   O1c O    19.3242  -14.7689
            9   O1c O    19.3242  -17.5711
            10  P1b P    24.9158  -16.1700
            11  O1c O    26.3168  -16.1700
            12  O1c O    24.9158  -14.7689
            13  O1c O    24.9158  -17.5711
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
///
ENTRY       C00538                      Compound
NAME        2-Oxoaldehyde
FORMULA     C2HO2R
REACTION    R01337 R01338
ENZYME      1.2.1.23        1.2.1.49
DBLINKS     PubChem: 3819
            ChEBI: 27659
ATOM        5
            1   C5a C    21.4977  -16.5200
            2   C4a C    22.7068  -17.2210
            3   O5a O    21.4977  -15.1181
            4   R   R    20.2823  -17.2210
            5   O4a O    23.9156  -16.5200
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
///
ENTRY       C00539                      Compound
NAME        Aromatic acid;
            Aromatic carboxylic acid
FORMULA     C7H6O2
MASS        122.0368
COMMENT     generic compound in reaction hierarchy
REACTION    R01486 R01489 R01490
ENZYME      1.2.1.29        1.2.1.30        1.2.3.9
DBLINKS     PubChem: 3820
            PDB-CCD: BEZ
            NIKKAJI: J2.358B
ATOM        9
            1   C8y C    27.2003  -20.6285
            2   C8x C    27.2003  -22.0353
            3   C8x C    25.9788  -19.9314
            4   C6a C    28.4024  -19.9314
            5   C8x C    25.9788  -22.7450
            6   C8x C    24.7766  -20.6285
            7   O6a O    29.6110  -20.6220
            8   C8x C    24.7766  -22.0353
            9   O6a O    28.4024  -18.5314
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     6   8 1
            9     4   9 2
///
ENTRY       C00540                      Compound
NAME        Cinnamoyl-CoA
FORMULA     C30H42N7O17P3S
MASS        897.1571
REMARK
REACTION    R02255 R02505 R02506 R07987 R08815
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            ko00941  Flavonoid biosynthesis
            ko00945  Stilbenoid, diarylheptanoid and gingerol biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.44        1.14.13.11      2.3.1.74        2.3.1.146
            6.2.1.12
DBLINKS     PubChem: 3821
            ChEBI: 15463
            KNApSAcK: C00007263
            3DMET: B04697
            NIKKAJI: J1.050.827D
ATOM        58
            1   N4y N    27.7683  -17.4427
            2   C1y C    27.2171  -19.6476
            3   C8y C    25.4945  -17.4427
            4   C8x C    27.7683  -16.1335
            5   C1y C    26.8036  -20.8190
            6   O2x O    26.1835  -18.8897
            7   C8y C    25.4945  -16.1335
            8   N5x N    24.3920  -18.0628
            9   N5x N    26.6658  -15.5134
            10  C1y C    25.5634  -20.8190
            11  O1a O    27.5616  -21.8526
            12  C1y C    25.1499  -19.5787
            13  C8y C    24.3920  -15.5134
            14  C8x C    23.2895  -17.4427
            15  O2b O    24.8743  -21.7148
            16  C1b C    23.9097  -19.2342
            17  N5x N    23.2895  -16.1335
            18  N1a N    24.3920  -14.2042
            19  P1b P    23.4962  -21.7148
            20  O2b O    22.1871  -20.0611
            21  O1c O    23.4941  -20.5434
            22  O1c O    22.2560  -21.7148
            23  O1c O    23.4962  -23.0239
            24  P1b P    20.1889  -20.0611
            25  O2c O    20.1889  -22.7483
            26  O1c O    20.1889  -18.8208
            27  O1c O    18.8108  -20.0611
            28  P1b P    20.1889  -25.3667
            29  O2b O    21.4980  -25.3667
            30  O1c O    20.1900  -26.8826
            31  O1c O    18.8797  -25.3667
            32  C1b C    22.6005  -24.6776
            33  C1d C    23.7030  -25.3667
            34  C1c C    24.8054  -24.6776
            35  C1a C    23.7030  -26.4691
            36  C1a C    23.7030  -24.0575
            37  C5a C    25.9079  -25.3667
            38  O1a O    24.8054  -23.4374
            39  N1b N    27.0103  -24.6776
            40  O5a O    25.9079  -26.6069
            41  C1b C    28.1128  -25.3667
            42  C1b C    29.2153  -24.6776
            43  C5a C    30.3177  -25.3667
            44  N1b N    31.4202  -24.6776
            45  O5a O    30.3177  -26.6069
            46  C1b C    32.5227  -25.3667
            47  C1b C    33.6251  -24.6776
            48  S2a S    34.7276  -25.3667
            49  C5a C    35.9324  -24.6400
            50  C2b C    37.1449  -25.3400
            51  C2b C    38.3573  -24.6400
            52  O5a O    35.9191  -23.2400
            53  C8y C    39.5718  -25.3412
            54  C8x C    39.5717  -26.7398
            55  C8x C    40.7842  -27.4399
            56  C8x C    41.9966  -26.7399
            57  C8x C    41.9966  -25.3412
            58  C8x C    40.7842  -24.6412
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  12 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   50  51 2
            54   49  52 2
            55   51  53 1
            56   53  54 2
            57   54  55 1
            58   55  56 2
            59   56  57 1
            60   57  58 2
            61   53  58 1
///
ENTRY       C00541                      Compound
NAME        Cob(II)alamin;
            Vitamin B12r
FORMULA     C62H88CoN13O14P
MASS        1328.5643
REACTION    R00097 R00099 R00107 R08862 R08873 R08875
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.16.1.3        1.16.1.4        1.16.1.5
DBLINKS     CAS: 14463-33-3
            PubChem: 3822
            ChEBI: 16304
ATOM        91
            1   Z   Co   27.8866  -16.8147 #+
            2   N2x N    26.5576  -15.5535
            3   N1y N    26.5576  -18.2112
            4   N2x N    29.2604  -15.5985
            5   N2x N    29.2304  -18.1811
            6   N5x N    30.0004  -26.9382
            7   C1z C    25.3341  -15.7485
            8   C2y C    26.7754  -14.3373
            9   C1y C    25.3341  -18.0309
            10  C2y C    26.7603  -19.4348
            11  C2y C    28.9976  -14.3747
            12  C2y C    30.5066  -15.7111
            13  C2y C    29.0127  -19.3897
            14  C2y C    30.4766  -18.0159
            15  C8y C    31.1641  -27.3061
            16  C8x C    29.2871  -27.9293
            17  C1z C    24.7708  -14.6299
            18  C1a C    24.1177  -16.0790
            19  C1y C    25.6643  -13.7590
            20  C2y C    27.8940  -13.9169
            21  C1y C    24.7708  -19.1345
            22  C1z C    25.6643  -20.0130
            23  C2y C    27.8940  -19.8702
            24  C1z C    30.0788  -13.7590
            25  C1y C    31.0022  -14.5774
            26  C2x C    30.9647  -16.8598
            27  C1y C    30.0938  -19.9830
            28  C1z C    31.0022  -19.1345
            29  C8y C    31.1565  -28.5299
            30  C8x C    32.2152  -26.7055
            31  N4y N    30.0004  -28.9127
            32  C1b C    21.9222  -14.6225
            33  C1a C    24.4405  -13.4213
            34  C1b C    25.6868  -12.5204
            35  C1a C    27.8866  -12.6630
            36  C1b C    23.4345  -19.2621
            37  C1b C    25.2993  -22.2242
            38  C1a C    26.5631  -22.7707
            39  C1a C    27.8866  -21.1090
            40  C1b C    30.0712  -12.5054
            41  C1a C    28.6674  -11.4064
            42  C1b C    32.2484  -14.5700
            43  C1b C    30.2214  -21.2216
            44  C1a C    32.2033  -18.8193
            45  C1a C    31.4600  -20.3056
            46  C8x C    32.2152  -29.1380
            47  C8y C    33.2738  -27.3061
            48  C1y C    24.4086  -31.0958
            49  C5a C    21.3141  -13.5489
            50  C1b C    24.6208  -11.8973
            51  C5a C    22.9990  -20.4108
            52  C1b C    24.0781  -22.5673
            53  C5a C    31.1448  -11.8823
            54  C1b C    32.8491  -13.4888
            55  C1b C    31.3475  -21.7321
            56  C8y C    33.2738  -28.5299
            57  C1a C    34.3323  -26.7055
            58  C1y C    24.0407  -29.9247
            59  O2x O    23.3499  -31.6965
            60  N1a N    20.0753  -13.5339
            61  O5a O    21.9372  -12.4827
            62  C5a C    24.6358  -10.6511
            63  N1a N    21.7754  -20.6135
            64  O5a O    23.7800  -21.3568
            65  C5a C    24.0707  -23.8136
            66  N1a N    31.1374  -10.6361
            67  O5a O    32.2260  -12.4978
            68  C5a C    34.0953  -13.4814
            69  C5a C    31.4677  -22.9633
            70  C1a C    34.3323  -29.1380
            71  C1y C    22.8095  -29.9097
            72  O1a O    24.7689  -28.9487
            73  C1y C    22.4341  -31.0658
            74  N1a N    23.5623  -10.0277
            75  O5a O    25.7168  -10.0428
            76  N1b N    22.9971  -24.4367
            77  O5a O    25.1293  -24.4443
            78  N1a N    34.7110  -12.4002
            79  O5a O    34.7258  -14.5624
            80  N1a N    30.4542  -23.6766
            81  O5a O    32.6087  -23.4815
            82  O2b O    22.1036  -28.9112
            83  C1b C    21.1803  -31.4862
            84  C1b C    22.9971  -25.7206
            85  P1b P    20.7448  -28.3106
            86  O1a O    20.9251  -32.7775
            87  C1c C    21.8785  -26.3661
            88  O2b O    21.8859  -27.6500
            89  O1c O    19.6038  -27.6500 #-
            90  O1c O    19.8139  -29.2415
            91  C1a C    20.7749  -25.7206
BOND        98
            1     1   3 1
            2     2   7 1
            3     2   8 2
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     4  12 2
            8     5  13 2
            9     5  14 1
            10    6  15 1
            11    6  16 2
            12    7  17 1
            13    7  18 1 #Down
            14    8  19 1
            15    8  20 1
            16    9  21 1
            17   10  22 1
            18   10  23 2
            19   11  24 1
            20   12  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 1
            24   15  29 2
            25   15  30 1
            26   16  31 1
            27   17  32 1 #Up
            28   17  33 1 #Down
            29   19  34 1 #Down
            30   20  35 1
            31   21  36 1 #Up
            32   22  37 1 #Down
            33   22  38 1 #Up
            34   23  39 1
            35   24  40 1 #Up
            36   24  41 1 #Down
            37   25  42 1 #Down
            38   27  43 1 #Down
            39   28  44 1
            40   28  45 1
            41   29  46 1
            42   30  47 2
            43   48  31 1 #Up
            44   32  49 1
            45   34  50 1
            46   36  51 1
            47   37  52 1
            48   40  53 1
            49   42  54 1
            50   43  55 1
            51   46  56 2
            52   47  57 1
            53   48  58 1
            54   48  59 1
            55   49  60 1
            56   49  61 2
            57   50  62 1
            58   51  63 1
            59   51  64 2
            60   52  65 1
            61   53  66 1
            62   53  67 2
            63   54  68 1
            64   55  69 1
            65   56  70 1
            66   58  71 1
            67   58  72 1 #Up
            68   73  59 1
            69   62  74 1
            70   62  75 2
            71   65  76 1
            72   65  77 2
            73   68  78 1
            74   68  79 2
            75   69  80 1
            76   69  81 2
            77   71  82 1 #Up
            78   73  83 1 #Down
            79   76  84 1
            80   82  85 1
            81   83  86 1
            82   84  87 1
            83   85  88 1
            84   85  89 1
            85   85  90 2
            86   87  91 1 #Down
            87    7   9 1
            88   11  20 2
            89   13  23 1
            90   14  26 2
            91   17  19 1
            92   21  22 1
            93   24  25 1
            94   27  28 1
            95   29  31 1
            96   47  56 1
            97   71  73 1
            98   87  88 1
///
ENTRY       C00542                      Compound
NAME        Cystathionine
FORMULA     C7H14N2O4S
MASS        222.0674
REACTION    R01285 R01289 R02508
PATHWAY     ko00920  Sulfur metabolism
ENZYME      2.5.1.48        4.2.1.22        4.4.1.8
DBLINKS     CAS: 535-34-2
            PubChem: 3823
            ChEBI: 17755
            3DMET: B01284
            NIKKAJI: J410.855H
ATOM        14
            1   C1c C    19.1100  -16.5200
            2   C1b C    20.3000  -15.8200
            3   C6a C    17.8500  -15.8200
            4   N1a N    19.1100  -17.9200
            5   C1b C    21.4900  -16.5200
            6   O6a O    17.8500  -14.4200
            7   O6a O    16.6600  -16.5200
            8   S2a S    22.7500  -15.8200
            9   C1b C    23.9400  -16.5200
            10  C1c C    25.1300  -15.8200
            11  C6a C    26.3900  -16.5200
            12  N1a N    25.1300  -14.4200
            13  O6a O    27.5800  -15.8200
            14  O6a O    26.3900  -17.9200
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
///
ENTRY       C00543                      Compound
NAME        Dimethylamine;
            (CH3)2NH
FORMULA     C2H7N
MASS        45.0578
REACTION    R01588 R02509 R02511 R02512 R02513 R08346 R09124
PATHWAY     ko00680  Methane metabolism
ENZYME      1.4.3.4         1.5.8.1         1.5.8.2         2.1.1.-
            3.5.1.56        3.5.3.18        4.1.2.32
DBLINKS     CAS: 124-40-3
            PubChem: 3824
            ChEBI: 17170
            PDB-CCD: DMN
            3DMET: B00125
            NIKKAJI: J2.933E
ATOM        3
            1   N1b N    28.8186  -23.0322
            2   C1a C    27.5651  -23.8543
            3   C1a C    29.8723  -23.7952
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C00544                      Compound
NAME        Homogentisate;
            Homogentisic acid;
            2,5-Dihydroxyphenylacetic acid;
            2,5-Dihydroxyphenylacetate
FORMULA     C8H8O4
MASS        168.0423
REACTION    R02514 R02515 R02516 R02517 R02518 R02519 R02520 R02521
            R05450 R07500 R08782
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00350  Tyrosine metabolism
            ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.5       1.13.11.27      1.13.12.-       1.14.13.18
            1.14.13.63      1.14.13.-       2.5.1.-         4.1.1.-
DBLINKS     CAS: 451-13-8
            PubChem: 3825
            ChEBI: 44747
            KNApSAcK: C00007309
            PDB-CCD: OMD
            3DMET: B00126
            NIKKAJI: J5.750I
ATOM        12
            1   C8y C    24.5165  -23.4961
            2   C8y C    25.7271  -24.1979
            3   C8x C    23.3000  -24.1979
            4   C1b C    24.5165  -22.0983
            5   C8x C    25.7271  -25.5955
            6   O1a O    26.9376  -23.4961
            7   C8y C    23.3000  -25.5955
            8   C6a C    25.7329  -21.3966
            9   C8x C    24.5165  -26.2973
            10  O1a O    22.0895  -26.2973
            11  O6a O    26.9434  -22.0983
            12  O6a O    25.7329  -19.9990
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    7   9 1
///
ENTRY       C00545                      Compound
NAME        L-Arabinonate
FORMULA     C5H10O6
MASS        166.0477
REACTION    R02522 R02526
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko01100  Metabolic pathways
ENZYME      3.1.1.15        4.2.1.25
DBLINKS     CAS: 608-53-7
            PubChem: 3826
            ChEBI: 16501
            3DMET: B04698
            NIKKAJI: J7.010F
ATOM        11
            1   C6a C    14.0700  -15.4700
            2   O6a O    14.0700  -16.8700
            3   O6a O    12.8576  -14.7700
            4   C1c C    15.2824  -14.7700
            5   C1c C    16.4949  -15.4700
            6   C1c C    17.7073  -14.7700
            7   C1b C    18.9197  -15.4700
            8   O1a O    15.2824  -13.3700
            9   O1a O    16.4949  -16.8700
            10  O1a O    17.7073  -13.3700
            11  O1a O    20.1322  -14.7700
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     4   8 1 #Down
            8     5   9 1 #Down
            9     6  10 1 #Up
            10    7  11 1
///
ENTRY       C00546                      Compound
NAME        Methylglyoxal;
            Pyruvaldehyde;
            Pyruvic aldehyde;
            2-Ketopropionaldehyde;
            2-Oxopropanal
FORMULA     C3H4O2
MASS        72.0211
REACTION    R00203 R00205 R01016 R02260 R02527 R02528 R02529 R02530
            R02531 R07139 R07183
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00620  Pyruvate metabolism
ENZYME      1.1.1.21        1.1.1.78        1.1.1.79        1.1.1.283
            1.1.1.-         1.2.1.22        1.2.1.23        1.2.1.49
            1.4.3.4         1.4.3.21        1.13.11.50      4.2.3.3
            4.4.1.5
DBLINKS     CAS: 78-98-8
            PubChem: 3827
            ChEBI: 17158
            KNApSAcK: C00007562
            3DMET: B00127
            NIKKAJI: J1.489C
ATOM        5
            1   C5a C    22.1556  -16.5181
            2   C4a C    23.3714  -15.8233
            3   C1a C    20.9462  -15.8233
            4   O5a O    22.1556  -17.9906
            5   O4a O    23.3649  -14.5610
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
///
ENTRY       C00547                      Compound
NAME        L-Noradrenaline;
            Noradrenaline;
            Norepinephrine;
            Arterenol;
            4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol
FORMULA     C8H11NO3
MASS        169.0739
REMARK      Same as: D00076
REACTION    R02532 R02533 R02534 R02535
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
            ko04270  Vascular smooth muscle contraction
            ko04540  Gap junction
            ko04970  Salivary secretion
ENZYME      1.4.3.4         1.14.17.1       2.1.1.6         2.1.1.28
DBLINKS     CAS: 51-41-2
            PubChem: 3828
            ChEBI: 18357
            KNApSAcK: C00001424
            PDB-CCD: LT4
            3DMET: B01285
            NIKKAJI: J9.223A
ATOM        12
            1   C8y C    25.1107  -17.0137
            2   C8x C    25.1107  -18.4285
            3   C8x C    23.8950  -16.3188
            4   C1c C    26.3149  -16.3188
            5   C8x C    23.8950  -19.1423
            6   C8y C    22.6850  -17.0137
            7   C1b C    27.5246  -17.0080
            8   O1a O    26.3149  -14.9217
            9   C8y C    22.6850  -18.4285
            10  N1a N    28.7227  -16.3130
            11  O1a O    21.4681  -19.1189
            12  O1a O    21.4728  -16.3208
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 2
            9     7  10 1
            10    9  11 1
            11    6   9 1
            12    6  12 1
///
ENTRY       C00548                      Compound
NAME        Phenyl acetate;
            Acetylphenol;
            Acetic acid,phenyl ester
FORMULA     C8H8O2
MASS        136.0524
REACTION    R01241
ENZYME      3.1.1.2
DBLINKS     CAS: 122-79-2
            PubChem: 3829
            ChEBI: 8082
            3DMET: B00128
            NIKKAJI: J32.787E
ATOM        10
            1   C8x C    10.5000  -24.7100
            2   C8x C    10.5000  -26.1100
            3   C8x C    11.7124  -26.8100
            4   C8x C    12.9249  -26.1100
            5   C8x C    12.9249  -24.7100
            6   C8y C    11.7124  -24.0100
            7   O7a O    11.7124  -22.6102
            8   C7a C    12.9080  -21.9198
            9   C1a C    14.0952  -22.6052
            10  O6a O    12.9082  -20.5103
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
///
ENTRY       C00549                      Compound
NAME        RNA (poly(U))
FORMULA     C18H23N4O14P(C9H11N2O8P)n
DBLINKS     PubChem: 3830
ATOM        57
            1   C1y C     0.2000   -0.5828
            2   O2x O    -0.3966   -0.1483
            3   N4y N     0.8448    0.8517
            4   C1y C    -0.0172   -1.2655
            5   C1y C    -0.9759   -0.5724
            6   C8y C     0.2172    1.2276
            7   C8x C     1.4828    1.2276
            8   C1y C    -0.7379   -1.2655
            9   O1a O     0.4138   -1.8483
            10  C1b C    -1.6690   -0.3552
            11  N4x N     0.2172    1.9586
            12  O5x O    -0.4103    0.8655
            13  C8x C     1.4828    1.9586
            14  O2b O     0.0276   -3.3310
            15  O2b O    -2.2000   -0.8448
            16  C8y C     0.8448    2.3207
            17  P1b P     0.7517   -3.3310
            18  P1b P    -2.9310   -0.8379
            19  O5x O     0.8448    3.0448
            20  O2b O     1.4828   -3.3379
            21  O1c O     0.7517   -2.6069
            22  O1c O     0.7448   -4.0586
            23  O2b O    -2.9310   -0.0207
            24  O1c O    -3.6552   -0.8379
            25  O1c O    -2.9379   -1.5621
            26  C1b C     2.0172   -2.8483
            27  C1y C    -3.5207    1.4690
            28  C1y C     2.7069   -3.0655
            29  C1y C    -3.7586    2.1586
            30  C1y C    -2.8000    1.4690
            31  O2x O     3.2862   -2.6414
            32  C1y C     2.9448   -3.7552
            33  O2x O    -3.1759    2.5828
            34  C1b C    -4.4448    2.3793
            35  C1y C    -2.5793    2.1483
            36  O1a O    -2.3655    0.8828
            37  C1y C     3.8828   -3.0759
            38  C1y C     3.6655   -3.7552
            39  O1a O     2.5172   -4.3483
            40  O1a O    -4.9828    1.8897
            41  N4y N    -1.9414    3.5828
            42  N4y N     4.5276   -1.6448
            43  O1a O     4.0966   -4.3414
            44  C8y C    -2.5621    3.9621
            45  C8x C    -1.3000    3.9621
            46  C8y C     3.9000   -1.2690
            47  C8x C     5.1655   -1.2690
            48  N4x N    -2.5621    4.6862
            49  O5x O    -3.1931    3.5966
            50  C8x C    -1.3000    4.6862
            51  N4x N     3.9000   -0.5310
            52  O5x O     3.2724   -1.6276
            53  C8x C     5.1655   -0.5310
            54  C8y C    -1.9379    5.0483
            55  C8y C     4.5310   -0.1724
            56  O5x O    -1.9379    5.7793
            57  O5x O     4.5276    0.5517
BOND        62
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   17  22 2
            22   18  23 1
            23   18  24 1
            24   18  25 2
            25   20  26 1
            26   23  27 1
            27   28  26 1 #Up
            28   27  29 1
            29   27  30 1
            30   28  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1 #Up
            34   30  35 1
            35   30  36 1 #Down
            36   31  37 1
            37   32  38 1
            38   32  39 1 #Down
            39   34  40 1
            40   35  41 1 #Up
            41   37  42 1 #Up
            42   38  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   44  49 2
            49   45  50 2
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   48  54 1
            54   51  55 1
            55   54  56 2
            56   55  57 2
            57    5   8 1
            58   13  16 1
            59   33  35 1
            60   37  38 1
            61   50  54 1
            62   53  55 1
BRACKET     1    -3.6483    0.8690   -2.8310    0.8690
            1     0.0310   -2.1517   -0.7690   -2.1517
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  15  16  18
            1   19  23  24  25
  REPEAT    1
///
ENTRY       C00550                      Compound
NAME        Sphingomyelin
FORMULA     C24H49N2O6PR
REMARK
COMMENT     sphingolipids
REACTION    R01891 R02541 R02542 R02543 R08969
PATHWAY     ko00600  Sphingolipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.24        2.7.8.3         2.7.8.27        3.1.4.12
            3.1.4.41
DBLINKS     PubChem: 3831
            ChEBI: 17636
            LIPIDMAPS: LMSP03010000
            LipidBank: PSP5013
ATOM        34
            1   C1c C    20.7769  -16.5294
            2   C1b C    19.5634  -17.2463
            3   C1c C    22.0021  -17.2217
            4   N1b N    20.7582  -15.1328
            5   O2b O    18.3510  -16.5608
            6   C2b C    23.2086  -16.5119
            7   O1a O    22.0208  -18.6254
            8   C5a C    21.9589  -14.4230
            9   P1b P    17.1502  -17.2651
            10  C2b C    24.4279  -17.1915
            11  R   R    23.1784  -15.1026
            12  O5a O    21.9473  -13.0195
            13  O2b O    15.9309  -16.5783
            14  O1c O    17.1374  -15.8685
            15  O1c O    17.1619  -18.6615
            16  C1b C    25.6473  -16.4805
            17  C1b C    14.7302  -17.2894
            18  C1b C    26.8666  -17.1671
            19  C1b C    13.5109  -16.5970
            20  C1b C    28.0733  -16.4559
            21  N1d N    12.3102  -17.3140 #+
            22  C1b C    29.2985  -17.1426
            23  C1a C    12.2914  -15.9115
            24  C1a C    11.9429  -18.6556
            25  C1a C    10.9566  -17.6694
            26  C1b C    30.5050  -16.4385
            27  C1b C    31.7243  -17.1181
            28  C1b C    32.9437  -16.4071
            29  C1b C    34.1630  -17.0937
            30  C1b C    35.3695  -16.3896
            31  C1b C    36.6006  -17.0690
            32  C1b C    37.8082  -16.3580
            33  C1b C    39.0334  -17.0448
            34  C1a C    40.2401  -16.3405
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
///
ENTRY       C00551                      Compound
NAME        beta-D-Glucan;
            beta-Glucan
FORMULA     C12H22O11(C6H10O5)n
DBLINKS     CAS: 9041-22-9
            PubChem: 3832
            ChEBI: 28793
ATOM        34
            1   C1y C    14.6300  -31.8500
            2   C1y C    14.6300  -33.2500
            3   C1y C    15.8424  -33.9500
            4   C1y C    17.0549  -33.2500
            5   C1y C    17.0549  -31.8500
            6   O2x O    15.8424  -31.1500
            7   C1b C    13.4176  -31.1500
            8   O1a O    15.8424  -35.3498
            9   O2a O    18.2860  -31.1390
            10  O1a O    13.4176  -33.9500
            11  O1a O    18.2860  -33.9610
            12  O1a O    12.2221  -31.8404
            13  C1y C    20.9684  -29.3890
            14  C1y C    22.2092  -30.1055
            15  C1y C    23.4217  -29.4057
            16  C1y C    23.4219  -28.0057
            17  O2x O    22.1811  -27.2891
            18  C1y C    20.9686  -27.9890
            19  O2a O    24.6578  -27.2921
            20  C1y C    27.2703  -25.7521
            21  C1y C    28.5083  -26.4671
            22  C1y C    29.7208  -25.7672
            23  C1y C    29.7210  -24.3672
            24  O2x O    28.4829  -23.6522
            25  C1y C    27.2704  -24.3521
            26  C1b C    19.7846  -27.3051
            27  O1a O    22.2090  -31.4999
            28  O1a O    18.5934  -27.9927
            29  C1b C    26.0837  -23.6667
            30  O1a O    28.5080  -27.8599
            31  O1a O    24.6525  -30.1169
            32  O1a O    30.9583  -23.6529
            33  O1a O    30.9516  -26.4784
            34  O1a O    24.8938  -24.3535
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     5   9 1 #Up
            10    2  10 1 #Down
            11    4  11 1 #Down
            12    7  12 1
            13    9  13 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   16  19 1 #Up
            21   20  19 1 #Down
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   18  26 1 #Up
            29   14  27 1 #Up
            30   26  28 1
            31   25  29 1 #Up
            32   21  30 1 #Up
            33   15  31 1 #Down
            34   23  32 1 #Down
            35   22  33 1 #Down
            36   29  34 1
BRACKET     1    19.9500  -31.0100   19.9500  -29.1200
            1    25.2700  -25.9000   25.2700  -27.7900
            1  n
  ORIGINAL  1   13  14  15  16  17  18  19  26  27  28  31
  REPEAT    1
///
ENTRY       C00552                      Compound
NAME        meso-Tartaric acid;
            meso-Tartrate
FORMULA     C4H6O6
MASS        150.0164
REACTION    R02544 R02545 R02546 R02547
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
ENZYME      1.1.1.93        1.3.1.7         3.3.2.4         5.1.2.5
DBLINKS     CAS: 147-73-9
            PubChem: 3833
            ChEBI: 15673
            PDB-CCD: SRT
            3DMET: B04699
            NIKKAJI: J134.706C
ATOM        10
            1   O6a O    19.2024   -8.3300
            2   C6a C    20.4149   -9.0300
            3   C1c C    21.6273   -8.3300
            4   C1c C    22.8397   -9.0300
            5   C6a C    24.0522   -8.3300
            6   O6a O    25.2646   -9.0300
            7   O6a O    20.4149  -10.4298
            8   O1a O    21.6273   -6.9300
            9   O1a O    22.8397  -10.4299
            10  O6a O    24.0522   -6.9303
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     4   9 1 #Up
            9     5  10 2
///
ENTRY       C00553                      Compound
NAME        (+)-Neomenthol
FORMULA     C10H20O
MASS        156.1514
REMARK
REACTION    R02548 R08531
PATHWAY     ko00902  Monoterpenoid biosynthesis
ENZYME      1.1.1.208       2.3.1.69
DBLINKS     CAS: 2216-52-6
            PubChem: 3834
            ChEBI: 15402
            LIPIDMAPS: LMPR0102090003
            KNApSAcK: C00000825
            3DMET: B01286
            NIKKAJI: J215.948A J9.252E
ATOM        11
            1   C1y C    25.0458  -20.1769
            2   C1y C    26.2689  -19.4659
            3   C1x C    23.8418  -19.4659
            4   C1c C    25.0458  -21.5030
            5   C1x C    26.2689  -18.0570
            6   O1a O    27.4795  -20.1641
            7   C1x C    23.8418  -18.0570
            8   C1a C    23.8355  -22.1946
            9   C1a C    26.2498  -22.2011
            10  C1y C    25.0458  -17.3589
            11  C1a C    25.0458  -15.8993
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10   10  11 1 #Up
            11    7  10 1
///
ENTRY       C00555                      Compound
NAME        4-Aminobutyraldehyde;
            4-Aminobutanal;
            Butyraldehyde, 4-amino-
FORMULA     C4H9NO
MASS        87.0684
REACTION    R01151 R01155 R01914 R01915 R01986 R02549 R07408 R08714
PATHWAY     ko00330  Arginine and proline metabolism
            ko00410  beta-Alanine metabolism
ENZYME      1.2.1.3         1.2.1.19        1.2.1.-         1.4.3.10
            1.4.3.22        1.5.99.6        2.6.1.29        2.6.1.82
            2.6.1.-
DBLINKS     PubChem: 3835
            ChEBI: 17769
            KNApSAcK: C00019656
            3DMET: B00129
            NIKKAJI: J38.531J
ATOM        6
            1   C1b C    21.5141  -15.8219
            2   C1b C    22.7259  -16.5181
            3   C1b C    20.2954  -16.5181
            4   C4a C    23.9446  -15.8219
            5   N1a N    19.0835  -15.8219
            6   O4a O    25.1565  -16.5181
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
///
ENTRY       C00556                      Compound
NAME        Benzyl alcohol;
            alpha-Hydroxytoluene;
            Benzenemethanol;
            Phenylmethanol;
            Phenylcarbinol;
            Hydroxymethylbenzene
FORMULA     C7H8O
MASS        108.0575
REMARK      Same as: D00077
REACTION    R01763 R02550 R02551 R02552 R03612
PATHWAY     ko00622  Toluene and xylene degradation
ENZYME      1.1.1.90        1.14.15.-       3.1.1.70        3.5.1.58
            3.5.1.64
DBLINKS     CAS: 100-51-6
            PubChem: 3836
            ChEBI: 17987
            KNApSAcK: C00029811
            3DMET: B00130
            NIKKAJI: J4.009F
ATOM        8
            1   C8y C    21.1966  -17.0266
            2   C8x C    19.9953  -17.7167
            3   C8x C    22.4173  -17.7167
            4   C1b C    21.1903  -15.6334
            5   C8x C    19.9953  -19.1226
            6   C8x C    22.4173  -19.1226
            7   O1a O    22.3980  -14.9369
            8   C8x C    21.1966  -19.8383
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     6   8 1
///
ENTRY       C00557                      Compound
NAME        Cyclopentanone
FORMULA     C5H8O
MASS        84.0575
REACTION    R02553 R02554
ENZYME      1.1.1.163       1.14.13.16
DBLINKS     CAS: 120-92-3
            PubChem: 3837
            ChEBI: 16486
            3DMET: B00131
            NIKKAJI: J5.333C
ATOM        6
            1   C1x C    21.6300  -23.0300
            2   C1x C    23.0300  -23.0300
            3   C1x C    23.4626  -21.6985
            4   C5x C    22.3300  -20.8756
            5   C1x C    21.1974  -21.6985
            6   O5x O    22.3300  -19.4600
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
///
ENTRY       C00558                      Compound
NAME        D-Tagaturonate;
            D-Tagaturonic acid
FORMULA     C6H10O7
MASS        194.0427
REMARK
REACTION    R01983 R02555
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko01100  Metabolic pathways
ENZYME      1.1.1.58        5.3.1.12
DBLINKS     PubChem: 3838
            ChEBI: 17886
            3DMET: B04700
            NIKKAJI: J1.367.593G
ATOM        13
            1   C1z C    26.7106  -15.5867
            2   C1y C    26.2906  -16.8757
            3   O2x O    25.5558  -14.7527
            4   C1b C    27.6904  -14.5953
            5   O1a O    27.9820  -16.0534
            6   C1y C    24.8851  -16.8757
            7   O1a O    27.1072  -18.0130
            8   C1y C    24.4361  -15.5575
            9   O1a O    28.9618  -15.1784
            10  O1a O    24.0685  -18.0187
            11  C6a C    23.1063  -15.1494
            12  O6a O    22.2664  -16.2633
            13  O6a O    23.0887  -13.6446
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Up
            10    8  11 1 #Up
            11   11  12 1
            12   11  13 2
            13    6   8 1
///
ENTRY       C00559                      Compound
NAME        Deoxyadenosine;
            2'-Deoxyadenosine
FORMULA     C10H13N5O3
MASS        251.1018
REMARK
REACTION    R02088 R02089 R02556 R02557
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.2.1         2.7.1.76        3.1.3.5         3.5.4.4
DBLINKS     CAS: 958-09-8
            PubChem: 3839
            ChEBI: 17256
            KNApSAcK: C00019281
            PDB-CCD: 3D1
            3DMET: B01287
            NIKKAJI: J80.042B
ATOM        18
            1   N4y N    29.3189  -22.6435
            2   C8y C    30.3830  -23.3802
            3   C1y C    28.0327  -23.0586
            4   C8x C    29.7984  -21.2463
            5   C8y C    31.6223  -22.4740
            6   N5x N    30.5174  -24.8008
            7   O2x O    26.8985  -22.2108
            8   C1x C    27.6001  -24.3098
            9   N5x N    31.2483  -21.2521
            10  C8y C    32.8793  -23.0235
            11  C8x C    31.8446  -25.3913
            12  C1y C    25.7936  -23.0001
            13  C1y C    26.2146  -24.3098
            14  N5x N    33.0372  -24.5085
            15  N1a N    33.9842  -22.2051
            16  C1b C    24.4898  -22.5910
            17  O1a O    25.7761  -25.6251
            18  O1a O    23.4608  -23.5380
BOND        20
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18    5   9 1
            19   11  14 1
            20   12  13 1
///
ENTRY       C00560                      Compound
NAME        Gelatin type I
DBLINKS     PubChem: 3840
///
ENTRY       C00561                      Compound
NAME        Mandelonitrile;
            Benzaldehyde cyanohydrin
FORMULA     C8H7NO
MASS        133.0528
REACTION    R01767 R02558 R03642
ENZYME      3.2.1.118       3.2.1.119       4.1.2.10
DBLINKS     CAS: 532-28-5
            PubChem: 3841
            ChEBI: 16910
            3DMET: B00132
            NIKKAJI: J6.985J
ATOM        10
            1   C8y C    21.5268  -16.1637
            2   C1c C    21.5268  -14.7744
            3   C8x C    20.3231  -16.8614
            4   C8x C    22.7495  -16.8614
            5   C3b C    22.7302  -14.0702
            6   O1a O    20.3166  -14.0765
            7   C8x C    20.3231  -18.2698
            8   C8x C    22.7495  -18.2698
            9   N3a N    23.9339  -13.3723
            10  C8x C    21.5268  -18.9805
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 3
            9     7  10 2
            10    8  10 1
///
ENTRY       C00562                      Compound
NAME        Phosphoprotein
REACTION    R00162 R00164
ENZYME      2.7.11.1        2.7.11.8        2.7.11.9        2.7.11.10
            2.7.11.11       2.7.11.12       2.7.11.13       2.7.11.17
            2.7.11.21       2.7.11.22       2.7.11.24       2.7.11.25
            2.7.11.30       2.7.12.1        2.7.12.2        3.1.3.16
DBLINKS     PubChem: 3842
///
ENTRY       C00563                      Compound
NAME        Phosphoramidon
FORMULA     C23H34N3O10P
MASS        543.1982
COMMENT     Thermolysin inhibitor
ENZYME      3.4.24.11 (I)   3.4.24.38 (I)   3.4.24.42 (I)
DBLINKS     CAS: 36357-77-4
            PubChem: 3843
            KNApSAcK: C00017972
            PDB-CCD: RDF
            NIKKAJI: J18.388A
ATOM        37
            1   C8y C    13.5100  -22.1900
            2   C1b C    14.7224  -22.8900
            3   C1c C    15.9349  -22.1900
            4   N1b N    17.1473  -22.8900
            5   C5a C    18.3597  -22.1900
            6   C1c C    19.5722  -22.8900
            7   N1b N    20.7846  -22.1900
            8   P1b P    21.9970  -22.8900
            9   O2b O    23.2095  -22.1900
            10  C1y C    24.4446  -22.9034
            11  C8x C    13.3637  -20.7977
            12  N4x N    11.9942  -20.5066
            13  C8y C    11.2942  -21.7190
            14  C8y C    12.2310  -22.7594
            15  C8x C     9.9248  -22.0101
            16  C8x C     9.4922  -23.3416
            17  C8x C    10.4290  -24.3820
            18  C8x C    11.7984  -24.0909
            19  C6a C    15.9349  -20.7902
            20  C1b C    19.5722  -24.2897
            21  O5a O    18.3597  -20.7901
            22  O6a O    17.1661  -20.0792
            23  O6a O    14.7413  -20.1010
            24  C1c C    18.3806  -24.9778
            25  C1a C    17.1955  -24.2936
            26  C1a C    18.3804  -26.3897
            27  O2x O    24.4442  -24.2899
            28  C1y C    25.6564  -24.9903
            29  C1y C    26.8690  -24.2907
            30  C1y C    26.8695  -22.9042
            31  C1y C    25.6572  -22.2038
            32  O1a O    28.0962  -22.1965
            33  O1a O    25.6573  -20.7904
            34  C1a C    25.6560  -26.3896
            35  O1a O    28.0892  -24.9957
            36  O1c O    20.8671  -23.8799
            37  O1c O    23.1870  -24.1724
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9    10   9 1 #Up
            10    1  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    1  14 1
            15   13  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   14  18 2
            20    3  19 1 #Up
            21    6  20 1 #Up
            22    5  21 2
            23   19  22 2
            24   19  23 1
            25   20  24 1
            26   24  25 1
            27   24  26 1
            28   10  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   10  31 1
            34   30  32 1 #Down
            35   31  33 1 #Down
            36   28  34 1 #Down
            37   29  35 1 #Up
            38    8  36 2
            39    8  37 1
///
ENTRY       C00565                      Compound
NAME        Trimethylamine;
            (CH3)3N;
            N,N-Dimethylmethanamine
FORMULA     C3H9N
MASS        59.0735
REACTION    R02511 R02559 R02560 R04877 R07228 R09124
PATHWAY     ko00680  Methane metabolism
ENZYME      1.5.8.2         1.6.6.9         1.14.13.-       1.21.4.4
            2.1.1.-
DBLINKS     CAS: 75-50-3
            PubChem: 3844
            ChEBI: 18139
            KNApSAcK: C00001433
            3DMET: B00133
            NIKKAJI: J1.457E
ATOM        4
            1   N1c N    22.1200  -15.8200
            2   C1a C    23.3299  -15.1185
            3   C1a C    20.9101  -15.1185
            4   C1a C    22.1200  -17.2929
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       C00566                      Compound
NAME        (3S)-Citryl-CoA
FORMULA     C27H42N7O22P3S
MASS        941.1316
REACTION    R00354 R01322 R01323
ENZYME      2.8.3.10        4.1.3.34        6.2.1.18
DBLINKS     PubChem: 3845
            ChEBI: 15459
            3DMET: B04701
            NIKKAJI: J2.729.701C
ATOM        60
            1   N4y N     0.0207    2.8759
            2   C1y C    -0.2793    1.6103
            3   C8y C    -1.2552    2.8759
            4   C8x C     0.0241    3.6138
            5   O2x O    -0.8828    2.0448
            6   C1y C    -0.5034    0.9241
            7   C8y C    -1.2552    3.6138
            8   N5x N    -1.8931    2.5035
            9   N5x N    -0.6138    3.9862
            10  C1y C    -1.4793    1.6207
            11  C1y C    -1.2483    0.9241
            12  O1a O    -0.0724    0.3345
            13  C8y C    -1.8931    3.9793
            14  C8x C    -2.5241    2.8759
            15  C1b C    -2.1621    1.8345
            16  O2b O    -1.6207    0.4000
            17  N5x N    -2.5241    3.6138
            18  N1a N    -1.8966    4.7103
            19  O2b O    -3.1862    1.3483
            20  P1b P    -2.3966    0.4069
            21  P1b P    -4.3241    1.3483
            22  O1c O    -2.3414    1.1000
            23  O1c O    -3.0414    0.4138
            24  O1c O    -2.4035   -0.3276
            25  O2c O    -4.3241   -0.1931
            26  O1c O    -4.3172    2.0862
            27  O1c O    -5.0966    1.3448
            28  P1b P    -4.3207   -1.6828
            29  O2b O    -3.4793   -1.6862
            30  O1c O    -4.3310   -2.5448
            31  O1c O    -5.0517   -1.6897
            32  C1b C    -2.9310   -1.3035
            33  C1d C    -2.3000   -1.6690
            34  C1c C    -1.6655   -1.3035
            35  C1a C    -2.3069   -2.3172
            36  C1a C    -2.3138   -0.9138
            37  C5a C    -1.0345   -1.6690
            38  O1a O    -1.6655   -0.5724
            39  N1b N    -0.4034   -1.3035
            40  O5a O    -1.0345   -2.3966
            41  C1b C     0.2276   -1.6690
            42  C1b C     0.8621   -1.3035
            43  C5a C     1.4931   -1.6690
            44  N1b N     2.1241   -1.3035
            45  O5a O     1.4931   -2.3966
            46  C1b C     2.7552   -1.6690
            47  C1b C     3.3897   -1.3035
            48  S2a S     4.0172   -1.6724
            49  C5a C     4.6483   -1.3069
            50  C1b C     5.2828   -1.6724
            51  O5a O     4.6483   -0.5759
            52  C1d C     5.9138   -1.3069
            53  C1b C     6.2172   -1.8724
            54  C6a C     6.5448   -0.9414
            55  O1a O     5.5690   -0.4897
            56  C6a C     5.9241   -2.4931
            57  O6a O     7.1793   -1.3069
            58  O6a O     6.5483   -0.2103
            59  O6a O     6.2690   -3.1345
            60  O6a O     5.2241   -2.5207
BOND        62
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1 #Down
            53   52  54 1
            54   52  55 1 #Up
            55   53  56 1
            56   54  57 1
            57   54  58 2
            58   56  59 1
            59   56  60 2
            60    7   9 1
            61   10  11 1
            62   14  17 1
///
ENTRY       C00568                      Compound
NAME        4-Aminobenzoate;
            ABEE;
            4-Aminobenzoic acid;
            p-Aminobenzoate
FORMULA     C7H7NO2
MASS        137.0477
REMARK      Same as: D02456
REACTION    R01860 R02561 R02562 R03066 R03067 R05277 R05280 R05553
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
            ko00790  Folate biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
ENZYME      1.7.1.-         1.14.12.-       1.14.13.27      2.5.1.15
            4.1.1.24        4.1.3.38
DBLINKS     CAS: 150-13-0
            PubChem: 3847
            ChEBI: 30753
            KNApSAcK: C00001401
            PDB-CCD: PAB
            3DMET: B00134
            NIKKAJI: J5.852A
ATOM        10
            1   C8x C    27.1600  -25.6200
            2   C8x C    27.1600  -27.0200
            3   C8y C    28.3724  -27.7200
            4   C8x C    29.5849  -27.0200
            5   C8x C    29.5849  -25.6200
            6   C8y C    28.3724  -24.9200
            7   C6a C    28.3724  -23.5202
            8   O6a O    27.1432  -22.8103
            9   O6a O    29.5680  -22.8298
            10  N1a N    28.3724  -29.1198
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 2
            9     7   9 1
            10    3  10 1
///
ENTRY       C00569                      Compound
NAME        Arabinogalactan;
            Arabinogalactoglycan
DBLINKS     CAS: 9036-66-2
            PubChem: 3848
            ChEBI: 27569
            NIKKAJI: J2.526.955A
///
ENTRY       C00570                      Compound
NAME        CDP-ethanolamine;
            Cytidine diphosphate ethanolamine
FORMULA     C11H20N4O11P2
MASS        446.0604
REACTION    R01503 R02038 R02057 R02563 R06364 R07384
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.7.14        2.7.8.1         2.7.8.4         2.7.8.-
DBLINKS     CAS: 3036-18-8
            PubChem: 3849
            ChEBI: 16732
            3DMET: B01288
            NIKKAJI: J14.936E
ATOM        28
            1   C1y C    28.0474  -18.1861
            2   N4y N    28.9098  -15.9050
            3   O2x O    26.9286  -17.3675
            4   C1y C    27.6412  -19.4612
            5   C8y C    27.7224  -15.2114
            6   C8x C    30.1036  -15.2364
            7   C1y C    25.8288  -18.1613
            8   C1y C    26.2600  -19.4612
            9   O1a O    28.4411  -20.5548
            10  N5x N    27.7286  -13.8551
            11  O5x O    26.5474  -15.8863
            12  C8x C    30.1036  -13.8551
            13  C1b C    24.5351  -17.7613
            14  O1a O    25.4786  -20.5673
            15  C8y C    28.9161  -13.1677
            16  O2b O    23.1725  -17.7613
            17  N1a N    28.9161  -11.8052
            18  P1b P    21.8164  -17.7613
            19  O2c O    20.4538  -17.7613
            20  O1c O    21.8164  -19.1937
            21  O1c O    21.8164  -16.4050
            22  P1b P    19.0852  -17.7613
            23  O2b O    17.7290  -17.7613
            24  O1c O    19.0789  -19.1937
            25  O1c O    19.0852  -16.4050
            26  C1b C    16.5478  -17.0800
            27  C1b C    15.3728  -17.7613
            28  N1a N    14.1978  -17.0800
BOND        29
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28    7   8 1
            29   12  15 1
///
ENTRY       C00571                      Compound
NAME        Cyclohexylamine;
            Cyclohexanamine
FORMULA     C6H13N
MASS        99.1048
REACTION    R02233 R02564 R06940
PATHWAY     ko00930  Caprolactam degradation
ENZYME      1.4.3.12        3.5.1.-         3.10.1.2
DBLINKS     CAS: 108-91-8
            PubChem: 3850
            ChEBI: 15773
            PDB-CCD: HAI
            3DMET: B00135
            NIKKAJI: J2.870C
ATOM        7
            1   C1y C    22.1137  -15.4466
            2   C1x C    20.9122  -16.1433
            3   C1x C    23.3343  -16.1433
            4   N1a N    22.1137  -14.0598
            5   C1x C    20.9122  -17.5492
            6   C1x C    23.3343  -17.5492
            7   C1x C    22.1137  -18.2586
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   7 1
///
ENTRY       C00572                      Compound
NAME        Divalent cation
ENZYME      3.1.8.1 (C)     3.1.8.2 (C)     4.1.1.75 (C)
DBLINKS     PubChem: 3851
            ChEBI: 30412
///
ENTRY       C00573                      Compound
NAME        Keratan sulfate;
            Kerato sulfate;
            Keratan 6'-sulfate;
            Keratan;
            Kerato 6'-sulfate
FORMULA     (C28H46N2O29S3)n
REACTION    R03553 R07805
PATHWAY     ko00531  Glycosaminoglycan degradation
            ko01100  Metabolic pathways
ENZYME      2.8.2.21        3.2.1.103
DBLINKS     PubChem: 3852
            NIKKAJI: J402.708F
ATOM        64
            1   O2a O    25.0346  -23.3852
            2   S4a S    23.6346  -23.3852
            3   O1d O    22.2346  -23.3852
            4   O1d O    23.6346  -21.9852
            5   O1d O    23.6346  -24.7852
            6   C1y C    22.5400  -26.8800
            7   C1y C    22.5400  -28.2800
            8   C1y C    23.7524  -28.9800
            9   C1y C    24.9649  -28.2800
            10  C1y C    24.9649  -26.8800
            11  O2x O    23.7524  -26.1800
            12  C1b C    21.3276  -26.1800
            13  O1a O    21.3276  -28.9800
            14  O1a O    23.7524  -30.3798
            15  O2a O    26.1960  -26.1690
            16  O2a O    19.9276  -26.1800
            17  S4a S    18.5276  -26.1800
            18  O1d O    17.1276  -26.1800
            19  O1d O    18.5276  -24.7800
            20  O1d O    18.5276  -27.5800
            21  O1a O    26.1960  -28.9910
            22  Z   *    21.1400  -31.7798
            23  C1y C    27.4084  -25.4690
            24  C1y C    28.6492  -26.1855
            25  C1y C    29.8617  -25.4857
            26  C1y C    29.8618  -24.0857
            27  O2x O    28.6210  -23.3691
            28  C1y C    27.4085  -24.0690
            29  O2a O    31.0743  -23.3857
            30  C1y C    31.0743  -21.9857
            31  C1y C    32.2935  -21.2818
            32  C1y C    32.2935  -19.8818
            33  O2x O    31.0810  -19.1818
            34  C1y C    29.8619  -19.8856
            35  C1y C    29.8619  -21.2856
            36  O2a O    33.5059  -19.1818
            37  C1y C    34.7183  -18.4818
            38  C1y C    35.9312  -19.1820
            39  C1y C    37.1437  -18.4821
            40  C1x C    37.1437  -17.0821
            41  O2x O    35.9308  -16.3818
            42  C1y C    34.7183  -17.0818
            43  O1a O    28.6490  -27.5799
            44  O1a O    28.6731  -21.9721
            45  C1b C    28.6684  -19.1962
            46  C1b C    33.5064  -16.3821
            47  O1a O    35.9311  -20.5798
            48  Z   *    40.3366  -14.9701
            49  N1b N    31.0925  -26.1969
            50  O1a O    33.4874  -21.9713
            51  N1b N    38.3747  -19.1932
            52  O1a O    27.2684  -19.1962
            53  O2a O    32.1064  -16.3821
            54  S4a S    30.7064  -16.3821
            55  O1d O    29.3064  -16.3821
            56  O1d O    30.7064  -14.9821
            57  O1d O    30.7064  -17.7821
            58  C5a C    38.3747  -20.5932
            59  O5a O    37.1571  -21.2963
            60  C1a C    39.5704  -21.2834
            61  C5a C    31.0925  -27.5969
            62  O5a O    29.8782  -28.2980
            63  C1a C    32.2883  -28.2871
            64  C1b C    26.2246  -23.3852
BOND        67
            1     1   2 1
            2     2   3 2
            3     2   4 2
            4     2   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    8  14 1 #Up
            14   10  15 1 #Up
            15   12  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 2
            19   17  20 1
            20    9  21 1 #Down
            21   14  22 1
            22   23  15 1 #Down
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   23  28 1
            29   26  29 1 #Up
            30   30  29 1 #Up
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   30  35 1
            37   32  36 1 #Up
            38   37  36 1 #Down
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   37  42 1
            45   24  43 1 #Up
            46   35  44 1 #Up
            47   34  45 1 #Up
            48   42  46 1 #Up
            49   38  47 1 #Up
            50   40  48 1 #Up
            51   25  49 1 #Down
            52   31  50 1 #Down
            53   39  51 1 #Down
            54   45  52 1
            55   46  53 1
            56   53  54 1
            57   54  55 2
            58   54  56 2
            59   54  57 1
            60   51  58 1
            61   58  59 2
            62   58  60 1
            63   49  61 1
            64   61  62 2
            65   61  63 1
            66   28  64 1 #Up
            67    1  64 1
BRACKET     1    22.6100  -31.9200   22.6100  -30.3800
            1    38.0100  -15.6800   38.0100  -17.2200
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  23  24  25  26  27  28  29  30  31  32  33
            1   34  35  36  37  38  39  40  41  42  43  44  45  46  47  49  50
            1   51  52  53  54  55  56  57  58  59  60  61  62  63  64
  REPEAT    1
///
ENTRY       C00574                      Compound
NAME        beta-D-Fucoside
FORMULA     C6H11O5R
DBLINKS     PubChem: 3853
            ChEBI: 28419
ATOM        12
            1   C1y C    22.7567  -14.8018
            2   C1y C    22.7567  -16.2120
            3   O2x O    21.5323  -14.1030
            4   O2a O    23.9619  -14.0967
            5   C1y C    21.5323  -16.9237
            6   O1a O    23.9619  -16.9043
            7   C1y C    20.3271  -14.8018
            8   R   R    25.1670  -14.7953
            9   C1y C    20.3271  -16.2120
            10  O1a O    21.5258  -18.3146
            11  C1a C    19.1156  -14.1030
            12  O1a O    19.1156  -16.8980
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Up
            12    7   9 1
///
ENTRY       C00575                      Compound
NAME        3',5'-Cyclic AMP;
            Cyclic adenylic acid;
            Cyclic AMP;
            Adenosine 3',5'-phosphate;
            Adenosine 3',5'-cyclic phosphate;
            cAMP
FORMULA     C10H12N5O6P
MASS        329.0525
REMARK
REACTION    R00089 R00191
PATHWAY     ko00230  Purine metabolism
            ko04010  MAPK signaling pathway
            ko04020  Calcium signaling pathway
            ko04062  Chemokine signaling pathway
            ko04111  Cell cycle - yeast
            ko04113  Meiosis - yeast
            ko04114  Oocyte meiosis
            ko04270  Vascular smooth muscle contraction
            ko04540  Gap junction
            ko04670  Leukocyte transendothelial migration
            ko04710  Circadian rhythm - mammal
            ko04720  Long-term potentiation
            ko04740  Olfactory transduction
            ko04742  Taste transduction
            ko04910  Insulin signaling pathway
            ko04912  GnRH signaling pathway
            ko04914  Progesterone-mediated oocyte maturation
            ko04916  Melanogenesis
            ko04960  Aldosterone-regulated sodium reabsorption
            ko04962  Vasopressin-regulated water reabsorption
            ko04970  Salivary secretion
            ko04971  Gastric acid secretion
            ko04972  Pancreatic secretion
            ko05020  Prion diseases
            ko05110  Vibrio cholerae infection
            ko05111  Vibrio cholerae pathogenic cycle
            ko05142  Chagas disease
            ko05146  Amoebiasis
            ko05414  Dilated cardiomyopathy
ENZYME      3.1.4.17        3.1.4.53        4.6.1.1
DBLINKS     CAS: 60-92-4
            PubChem: 3854
            ChEBI: 17489
            KNApSAcK: C00001497
            PDB-CCD: CMP
            3DMET: B01289
            NIKKAJI: J4.811I
ATOM        22
            1   N4y N    26.7319  -14.6961
            2   C1y C    25.4512  -15.1095
            3   C8y C    27.7973  -15.4296
            4   C8x C    27.2093  -13.3048
            5   C1y C    25.0262  -16.3553
            6   O2x O    24.3160  -14.2595
            7   C8y C    29.0255  -14.5273
            8   N5x N    27.9312  -16.8444
            9   N5x N    28.6531  -13.3107
            10  C1y C    23.6464  -16.3553
            11  O1a O    25.6782  -17.4905
            12  C1y C    23.2215  -15.0513
            13  C8y C    30.2715  -15.0746
            14  C8x C    29.2469  -17.4322
            15  O2x O    22.6627  -17.3333
            16  C1x C    21.8942  -14.6147
            17  N5x N    30.4344  -16.5532
            18  N1a N    31.3717  -14.2538
            19  P1b P    21.1490  -16.9084
            20  O2x O    20.8579  -15.5461
            21  O1c O    21.1373  -18.3056
            22  O1c O    19.9323  -16.2098
BOND        25
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 2
            22    7   9 1
            23   10  12 1
            24   14  17 1
            25   19  20 1
///
ENTRY       C00576                      Compound
NAME        Betaine aldehyde
FORMULA     C5H12NO
MASS        102.0919
REACTION    R01022 R01025 R02565 R02566 R07409 R08211 R08557 R08558
PATHWAY     ko00260  Glycine, serine and threonine metabolism
ENZYME      1.1.1.1         1.1.3.17        1.1.99.1        1.2.1.8
            1.14.15.7
DBLINKS     PubChem: 3855
            ChEBI: 15710
            PDB-CCD: BTL
            3DMET: B00136
            NIKKAJI: J413.989E
ATOM        7
            1   C1b C    22.1792  -17.5279
            2   N1d N    21.5937  -16.3632 #+
            3   C4a C    23.3555  -17.5332
            4   C1a C    23.0573  -15.2579
            5   C1a C    20.3144  -17.2631
            6   C1a C    20.8836  -14.9705
            7   O4a O    23.9518  -16.5087
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
///
ENTRY       C00577                      Compound
NAME        D-Glyceraldehyde
FORMULA     C3H6O3
MASS        90.0317
REMARK
REACTION    R01036 R01041 R01059 R01752 R02568 R08570 R08571
PATHWAY     ko00030  Pentose phosphate pathway
            ko00051  Fructose and mannose metabolism
            ko00561  Glycerolipid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.2         1.1.1.21        1.1.1.72        1.2.1.3
            1.2.7.5         2.7.1.28        4.1.2.13        4.1.2.-
DBLINKS     CAS: 453-17-8 367-47-5
            PubChem: 3856
            ChEBI: 17378
            PDB-CCD: 3GR
            3DMET: B00137
            NIKKAJI: J5.790H J9.119G
ATOM        6
            1   C1c C    25.9698  -15.1959
            2   C1b C    25.2645  -16.4086
            3   C4a C    25.2761  -13.9834
            4   O1a O    27.3689  -15.2019
            5   O1a O    25.9581  -17.6269
            6   O4a O    23.8770  -13.9775
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 2
///
ENTRY       C00579                      Compound
NAME        Dihydrolipoamide;
            Dihydrothioctamide
FORMULA     C8H17NOS2
MASS        207.0752
REACTION    R01698
ENZYME      1.8.1.4
DBLINKS     CAS: 3884-47-7
            PubChem: 3858
            ChEBI: 17694
            NIKKAJI: J704.623E
ATOM        12
            1   C1b C    20.9079  -16.8785
            2   C1c C    19.7016  -16.1891
            3   C1b C    22.1079  -16.1891
            4   C1b C    19.7016  -14.7977
            5   S1a S    18.5017  -16.8785
            6   C1b C    23.3078  -16.8785
            7   C1b C    18.5017  -14.1021
            8   C1b C    24.5141  -16.1891
            9   S1a S    17.2954  -14.7977
            10  C5a C    25.7141  -16.8785
            11  N1a N    26.9522  -15.9912
            12  O5a O    25.7141  -18.4099
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C00580                      Compound
NAME        Dimethyl sulfide;
            Methyl sulfide;
            Methyl thioether
FORMULA     C2H6S
MASS        62.019
REACTION    R02572 R02573 R02574
ENZYME      2.1.1.19        2.1.1.96        4.4.1.3
DBLINKS     CAS: 75-18-3
            PubChem: 3859
            ChEBI: 17437
            PDB-CCD: MSM
            3DMET: B00138
            NIKKAJI: J1.443E
ATOM        3
            1   S2a S    22.1200  -16.6340
            2   C1a C    20.9021  -15.8044
            3   C1a C    23.4015  -15.7915
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C00581                      Compound
NAME        Guanidinoacetate;
            Guanidinoacetic acid;
            Glycocyamine;
            N-Amidinoglycine;
            Guanidoacetic acid
FORMULA     C3H7N3O2
MASS        117.0538
REACTION    R00565 R00775 R01883 R02575
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.2         2.1.4.1         2.7.3.1         3.5.3.2
DBLINKS     CAS: 352-97-6
            PubChem: 3860
            ChEBI: 16344
            PDB-CCD: NMG
            3DMET: B00139
            NIKKAJI: J4.504G
ATOM        8
            1   C6a C    30.5351  -22.9931
            2   C1b C    29.3100  -23.6929
            3   O6a O    31.7533  -23.6929
            4   O6a O    30.5351  -21.7211
            5   N1b N    28.3030  -22.9931
            6   C2c C    26.8667  -23.6929
            7   N1a N    26.8667  -25.1762
            8   N2a N    25.6484  -22.9931
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
///
ENTRY       C00582                      Compound
NAME        Phenylacetyl-CoA;
            Phenylacetyl coenzyme A
FORMULA     C29H42N7O17P3S
MASS        885.1571
REACTION    R02539 R02576 R04868 R05841 R07222
PATHWAY     ko00360  Phenylalanine metabolism
ENZYME      1.17.5.1        2.3.1.13        2.3.1.14        2.3.1.164
            6.2.1.30
DBLINKS     PubChem: 3861
            ChEBI: 15537
            KNApSAcK: C00007536
            3DMET: B04702
            NIKKAJI: J363.723I
ATOM        57
            1   N4y N     0.3069    2.7310
            2   C1y C     0.0034    1.4621
            3   C8y C    -0.9724    2.7310
            4   C8x C     0.3069    3.4724
            5   C1y C    -0.2172    0.7724
            6   O2x O    -0.6034    1.9000
            7   C8y C    -0.9724    3.4724
            8   N5x N    -1.6138    2.3586
            9   N5x N    -0.3310    3.8448
            10  C1y C    -0.9655    0.7724
            11  O1a O     0.2103    0.1828
            12  C1y C    -1.1966    1.4724
            13  C8y C    -1.6138    3.8379
            14  C8x C    -2.2483    2.7310
            15  O2b O    -1.3414    0.2483
            16  C1b C    -1.8828    1.6862
            17  N5x N    -2.2483    3.4724
            18  N1a N    -1.6172    4.5690
            19  P1b P    -2.1207    0.2552
            20  O2b O    -2.8828    1.2138
            21  O1c O    -2.0621    0.9517
            22  O1c O    -2.8345    0.2379
            23  O1c O    -2.1241   -0.4828
            24  P1b P    -4.0517    1.2000
            25  O2c O    -4.0517   -0.3483
            26  O1c O    -4.0448    1.9414
            27  O1c O    -4.7862    1.1966
            28  P1b P    -4.0483   -1.8414
            29  O2b O    -3.2862   -1.8241
            30  O1c O    -4.0621   -2.7069
            31  O1c O    -4.7828   -1.8276
            32  C1b C    -2.6552   -1.4621
            33  C1d C    -2.0207   -1.8276
            34  C1c C    -1.3862   -1.4586
            35  C1a C    -2.0276   -2.4759
            36  C1a C    -2.0379   -1.0690
            37  C5a C    -0.7517   -1.8276
            38  O1a O    -1.3862   -0.7276
            39  N1b N    -0.1207   -1.4586
            40  O5a O    -0.7517   -2.5586
            41  C1b C     0.5138   -1.8276
            42  C1b C     1.1483   -1.4586
            43  C5a C     1.7828   -1.8241
            44  N1b N     2.4138   -1.4586
            45  O5a O     1.7828   -2.5586
            46  C1b C     3.0483   -1.8241
            47  C1b C     3.6828   -1.4586
            48  S2a S     4.3172   -1.8241
            49  C5a C     4.9517   -1.4586
            50  C1b C     5.5828   -1.8241
            51  O5a O     4.9517   -0.7276
            52  C8y C     6.2172   -1.4586
            53  C8x C     6.8517   -1.8241
            54  C8x C     6.2172   -0.7310
            55  C8x C     7.4897   -1.4621
            56  C8x C     6.8483   -0.3621
            57  C8x C     7.4828   -0.7276
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 2
            55   54  56 1
            56   55  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   56  57 2
///
ENTRY       C00583                      Compound
NAME        Propane-1,2-diol;
            1,2-Propanediol;
            Propylene glycol
FORMULA     C3H8O2
MASS        76.0524
REMARK      Same as: D00078
REACTION    R02257 R02259 R02376 R02577
PATHWAY     ko00561  Glycerolipid metabolism
            ko00620  Pyruvate metabolism
ENZYME      1.1.1.21        1.1.1.55        1.1.1.77        4.2.1.28
DBLINKS     CAS: 57-55-6
            PubChem: 3862
            ChEBI: 16997
            KNApSAcK: C00007410
            3DMET: B04703
            NIKKAJI: J1.918F
ATOM        5
            1   C1c C    21.4977  -15.8200
            2   C1b C    22.7068  -15.1190
            3   C1a C    20.2823  -15.1190
            4   O1a O    21.4977  -17.3619
            5   O1a O    23.9156  -15.8200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
///
ENTRY       C00584                      Compound
NAME        Prostaglandin E2;
            (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate;
            (5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate;
            Dinoprostone;
            PGE2
FORMULA     C20H32O5
MASS        352.225
REMARK      Same as: D00079
REACTION    R02265 R02580 R02581 R02583
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
            ko05140  Leishmaniasis
            ko05146  Amoebiasis
ENZYME      1.1.1.141       1.1.1.184       1.1.1.189       5.3.99.3
DBLINKS     CAS: 363-24-6
            PubChem: 3863
            ChEBI: 15551
            LIPIDMAPS: LMFA03010003
            LipidBank: XPR1401
            3DMET: B01290
            NIKKAJI: J9.243F
ATOM        25
            1   C1y C    26.1950  -14.5606
            2   C1y C    26.1891  -15.9477
            3   C5x C    24.8718  -14.1409
            4   C1b C    27.6054  -13.1091
            5   C1y C    24.8951  -16.3732
            6   C2b C    27.3839  -16.8396
            7   C1x C    24.0733  -15.2657
            8   O5x O    24.4289  -12.7946
            9   C2b C    28.7943  -13.8085
            10  O1a O    24.4580  -17.7313
            11  C2b C    28.5729  -16.1577
            12  C2b C    30.1524  -13.8085
            13  C1c C    29.7561  -16.8396
            14  C1b C    31.3356  -13.1091
            15  C1b C    30.9509  -16.1577
            16  O1a O    29.7561  -18.2151
            17  C1b C    32.5128  -13.7911
            18  C1b C    32.1398  -16.8396
            19  C1b C    33.7019  -13.1034
            20  C1b C    33.3462  -16.1577
            21  C6a C    34.8850  -13.7794
            22  C1b C    34.5236  -16.8396
            23  O6a O    36.1031  -13.0625
            24  O6a O    34.8267  -15.1781
            25  C1a C    35.7242  -16.1577
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C00585                      Compound
NAME        Protein tyrosine;
            [Protein]-L-tyrosine
FORMULA     C10H10N2O3R2
REACTION    R02584 R02585 R02586
ENZYME      2.7.10.1        2.7.10.2        2.7.12.1        2.7.12.2
            2.8.2.20        3.1.3.48
DBLINKS     PubChem: 3864
ATOM        17
            1   C1c C    27.7885  -24.1743
            2   C1b C    28.9747  -24.8698
            3   C5a C    26.6022  -24.8581
            4   N1b N    27.7944  -22.1129
            5   C8y C    30.1551  -24.1860
            6   C5a C    26.6139  -21.4174
            7   C8x C    30.1551  -22.8069
            8   C8x C    31.3414  -24.8872
            9   R   R    25.4277  -22.1012
            10  O5a O    26.6199  -20.0500
            11  C8x C    31.3414  -22.1174
            12  C8x C    32.5393  -24.1860
            13  C8y C    32.5393  -22.8069
            14  O1a O    33.7255  -22.1174
            15  N1b N    25.3851  -24.1543
            16  R   R    24.1928  -24.8417
            17  O5a O    26.6013  -26.2500
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 2
            10    7  11 2
            11    8  12 1
            12   11  13 1
            13   13  14 1
            14   12  13 2
            15    3  15 1
            16   15  16 1
            17    3  17 2
///
ENTRY       C00586                      Compound
NAME        2-Deoxy-D-glucose;
            2-Deoxy-D-arabino-hexose;
            D-arabino-2-Deoxyhexose
FORMULA     C6H12O5
MASS        164.0685
REMARK
REACTION    R02587 R02588
ENZYME      3.1.3.68        3.2.1.112
DBLINKS     CAS: 154-17-6
            PubChem: 3865
            ChEBI: 15866
            3DMET: B04704
            NIKKAJI: J59.831C
ATOM        11
            1   C1y C    25.0252  -14.4202
            2   C1y C    25.0252  -15.8315
            3   O2x O    26.2440  -13.7263
            4   C1b C    23.8181  -13.7204
            5   C1y C    26.2440  -16.5312
            6   O1a O    23.8181  -16.5312
            7   C1y C    27.4512  -14.4202
            8   O1a O    22.6052  -14.4202
            9   C1x C    27.4512  -15.8315
            10  O1a O    26.2440  -17.9249
            11  O1a O    28.6640  -13.7263
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    7   9 1
///
ENTRY       C00587                      Compound
NAME        3-Hydroxybenzoate;
            3-Hydroxybenzoic acid;
            m-Hydroxybenzoic acid
FORMULA     C7H6O3
MASS        138.0317
REACTION    R01427 R01508 R01628 R02589 R05375 R07666 R07667
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00622  Toluene and xylene degradation
            ko00623  2,4-Dichlorobenzoate degradation
ENZYME      1.2.1.7         1.2.1.28        1.2.1.64        1.14.13.23
            1.14.13.24      1.14.99.23      4.1.1.55
DBLINKS     CAS: 99-06-9
            PubChem: 3866
            ChEBI: 30764
            PDB-CCD: 3HB
            3DMET: B00140
            NIKKAJI: J43.202D
ATOM        10
            1   C8y C    29.3027  -23.4498
            2   C8x C    28.0973  -22.7476
            3   C8x C    29.3027  -24.8482
            4   C6a C    30.5196  -22.7536
            5   C8y C    26.8804  -23.4498
            6   C8x C    28.0973  -25.5504
            7   O6a O    31.7308  -23.4498
            8   O6a O    30.5196  -21.3493
            9   C8x C    26.8804  -24.8482
            10  O1a O    25.6692  -22.7476
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6   9 1
///
ENTRY       C00588                      Compound
NAME        Choline phosphate;
            Phosphorylcholine;
            Phosphocholine;
            O-Phosphocholine
FORMULA     C5H15NO4P
MASS        184.0739
REACTION    R01021 R01312 R01890 R02541 R02591 R06869 R06871
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.103       2.7.1.32        2.7.7.15        3.1.3.75
            3.1.4.3         3.1.4.12        3.1.4.38
DBLINKS     CAS: 107-73-3
            PubChem: 3867
            ChEBI: 18132
            KNApSAcK: C00007299
            PDB-CCD: PC
            3DMET: B00141
            NIKKAJI: J215.288F
ATOM        11
            1   C1b C    21.3914  -15.5766
            2   N1d N    20.0039  -16.3850 #+
            3   C1b C    22.4235  -16.1673
            4   C1a C    18.5133  -15.5710
            5   C1a C    20.0039  -18.0477
            6   C1a C    18.5133  -17.2337
            7   O2b O    23.4498  -15.5710
            8   P1b P    24.6251  -15.5710
            9   O1c O    25.8119  -15.5710
            10  O1c O    24.6251  -14.1768
            11  O1c O    24.6251  -16.8263
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10    8  11 2
///
ENTRY       C00589                      Compound
NAME        Collagen type III
DBLINKS     PubChem: 3868
///
ENTRY       C00590                      Compound
NAME        Coniferyl alcohol;
            Coniferol;
            4-(3-Hydroxy-1-propenyl)-2-methoxyphenol
FORMULA     C10H12O3
MASS        180.0786
REMARK
REACTION    R02593 R02594 R02595 R02596 R06573 R06575
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.194       1.1.1.195       1.11.1.7        1.14.13.-
            2.1.1.68        2.4.1.111       3.2.1.126
DBLINKS     CAS: 458-35-5
            PubChem: 3869
            ChEBI: 17745
            KNApSAcK: C00000614
            3DMET: B00142
            NIKKAJI: J5.761D
ATOM        13
            1   C8y C    34.6105  -18.6546
            2   C8x C    34.6105  -20.0569
            3   C8x C    35.8249  -20.7580
            4   C8y C    37.0393  -20.0569
            5   C8y C    37.0393  -18.6546
            6   C8x C    35.8249  -17.9535
            7   O2a O    38.2724  -17.9424
            8   C1a C    38.2724  -16.5402
            9   O1a O    38.2724  -20.7690
            10  C2b C    33.3961  -17.9535
            11  C2b C    32.1987  -18.6450
            12  C1b C    31.0094  -17.9584
            13  O1a O    31.0094  -16.5584
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     4   9 1
            10    1  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
///
ENTRY       C00591                      Compound
NAME        N-Acylneuraminate
FORMULA     C10H16NO9R
COMMENT     generic compound in reaction hierarchy
            R= -CH3 [CPD:C00270]
            R= -CH2OH [CPD:C03410]
REACTION    R02597 R02598 R02599
ENZYME      2.7.7.43        3.1.3.29        3.1.4.40
DBLINKS     PubChem: 3870
            ChEBI: 16498
ATOM        21
            1   C1y C    27.6972  -23.4991
            2   C1y C    27.6972  -24.9034
            3   O2x O    28.9094  -22.7939
            4   C1c C    26.5610  -22.7823
            5   C1y C    28.9094  -25.6027
            6   N1b N    26.4910  -25.6027
            7   C1z C    30.1271  -23.4991
            8   C1c C    26.5026  -21.3780
            9   O1a O    25.2906  -23.4932
            10  C1x C    30.1271  -24.9034
            11  O1a O    28.9210  -27.0013
            12  C5a C    26.5026  -27.0013
            13  C6a C    30.8323  -22.2870
            14  O1a O    31.5257  -23.4932
            15  C1b C    25.2964  -20.6787
            16  O1a O    27.7148  -20.6904
            17  O5a O    27.7148  -27.7005
            18  R   R    25.2964  -27.7063
            19  O6a O    32.2309  -22.2753
            20  O6a O    30.1388  -21.0691
            21  O1a O    25.3023  -19.2801
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Down
            13    7  14 1
            14    8  15 1
            15    8  16 1 #Up
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   15  21 1
            21    7  10 1
///
ENTRY       C00593                      Compound
NAME        Sulfoacetaldehyde;
            2-Sulfoacetaldehyde
FORMULA     C2H4O4S
MASS        123.983
REACTION    R01684 R01685 R02600 R05651 R05652 R05774 R06980 R06981
            R07167 R09153
PATHWAY     ko00430  Taurine and hypotaurine metabolism
            ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.2.-         1.2.1.73        1.4.2.-         1.4.99.2
            2.3.3.15        2.6.1.55        2.6.1.77        4.1.1.79
DBLINKS     CAS: 32797-12-9
            PubChem: 3872
            ChEBI: 17717
            KNApSAcK: C00000763
            3DMET: B00143
            NIKKAJI: J914.381E
ATOM        7
            1   C1b C    28.3605  -23.4736
            2   S4a S    29.9852  -23.4736
            3   C4a C    27.1858  -22.7956
            4   O1d O    29.9852  -22.1234
            5   O1d O    29.9852  -24.8352
            6   O1d O    31.3411  -23.4736
            7   O4a O    26.0169  -23.4736
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     2   6 2
            6     3   7 2
///
ENTRY       C00596                      Compound
NAME        2-Hydroxy-2,4-pentadienoate;
            cis-2-Hydroxypenta-2,4-dienoate;
            Oxopent-4-enoate;
            2-Oxopent-4-enoate;
            2-Hydroxypenta-2,4-dienoate
FORMULA     C5H6O3
MASS        114.0317
REACTION    R02601 R02602 R02603 R02604 R02605 R02606 R05138 R05359
            R05360 R05362 R05364 R05365 R05366 R06789 R07802
PATHWAY     ko00360  Phenylalanine metabolism
            ko00362  Benzoate degradation via hydroxylation
            ko00621  Biphenyl degradation
            ko00622  Toluene and xylene degradation
            ko00627  1,4-Dichlorobenzene degradation
            ko00628  Fluorene degradation
            ko00629  Carbazole degradation
            ko00642  Ethylbenzene degradation
            ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      3.7.1.8         3.7.1.9         3.7.1.-         4.1.1.77
            4.2.1.80        4.5.1.4
DBLINKS     CAS: 159694-16-3
            PubChem: 3873
            ChEBI: 1113 11641 37319
            3DMET: B00144
            NIKKAJI: J2.142.292D
ATOM        8
            1   O6a O    12.1800  -22.7500
            2   C6a C    12.1959  -21.3501
            3   C2c C    13.4162  -20.6639
            4   O6a O    10.9797  -20.6293
            5   C2b C    14.6318  -21.3845
            6   O1a O    13.4321  -19.2500
            7   C2b C    14.6318  -22.7845
            8   C2a C    15.8278  -23.4748
BOND        7
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 2
            5     3   6 1
            6     5   7 1
            7     7   8 2
///
ENTRY       C00597                      Compound
NAME        3-Phospho-DL-glycerate;
            DL-Glycerate 3-phosphate;
            3-Phosphoglycerate
FORMULA     C3H7O7P
MASS        185.9929
COMMENT     The name "3-phosphoglycerate" usually means 3-phospho-D-glycerate
            (see [CPD:C00197])
DBLINKS     PubChem: 3874
            ChEBI: 17050
            KNApSAcK: C00007286
ATOM        11
            1   P1b P    31.2030  -23.8588
            2   O2b O    29.8285  -23.8530
            3   O1c O    32.6008  -23.8764
            4   O1c O    31.2265  -22.5253
            5   O1c O    31.1854  -25.1690
            6   C1b C    28.5887  -23.1337
            7   C1c C    27.3546  -23.8530
            8   C6a C    26.1205  -23.1337
            9   O1a O    27.3546  -25.2859
            10  O6a O    24.8807  -23.8530
            11  O6a O    26.1205  -21.7066
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
///
ENTRY       C00599                      Compound
NAME        Cholest-4-en-3-one;
            Cholestenone;
            4-Cholesten-3-one
FORMULA     C27H44O
MASS        384.3392
REACTION    R01459 R02609 R02610
PATHWAY     ko00100  Steroid biosynthesis
ENZYME      1.1.3.6         1.3.1.3         1.3.1.22
DBLINKS     CAS: 601-57-0
            PubChem: 3875
            ChEBI: 16175
            LipidBank: SST9045
            PDB-CCD: K2B
            3DMET: B01291
            NIKKAJI: J73F
ATOM        28
            1   C1x C    15.1200  -24.7100
            2   C5x C    15.1200  -26.1100
            3   C2x C    16.3324  -26.8100
            4   C2y C    17.5449  -26.1100
            5   C1z C    17.5449  -24.7100
            6   C1x C    16.3324  -24.0100
            7   C1x C    18.7573  -26.8100
            8   C1x C    19.9697  -26.1100
            9   C1y C    19.9697  -24.7100
            10  C1y C    18.7573  -24.0100
            11  C1y C    21.1822  -24.0100
            12  C1z C    21.1822  -22.6100
            13  C1x C    19.9697  -21.9100
            14  C1x C    18.7573  -22.6100
            15  O5x O    13.9076  -26.8100
            16  C1x C    23.6070  -24.0100
            17  C1x C    23.6070  -22.6100
            18  C1y C    22.3946  -21.9100
            19  C1c C    22.3946  -20.5100
            20  C1b C    23.6111  -19.8077
            21  C1b C    24.8086  -20.4992
            22  C1b C    25.9949  -19.8143
            23  C1c C    27.1867  -20.5026
            24  C1a C    28.3759  -19.8161
            25  C1a C    27.1867  -21.9097
            26  C1a C    21.1862  -19.8123
            27  C1a C    17.5449  -23.3100
            28  C1a C    21.1822  -21.2100
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18   11  16 1
            19   16  17 1
            20   18  17 1 #Up
            21   12  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   23  25 1
            29   19  26 1 #Down
            30    5  27 1 #Up
            31   12  28 1 #Up
///
ENTRY       C00601                      Compound
NAME        Phenylacetaldehyde;
            alpha-Tolualdehyde
FORMULA     C8H8O
MASS        120.0575
REACTION    R01377 R02536 R02537 R02611 R02612 R02613 R02615
PATHWAY     ko00360  Phenylalanine metabolism
            ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.90        1.2.1.5         1.2.1.39        1.4.3.4
            1.4.3.21        1.4.99.4        4.1.1.43        4.1.1.-
            5.3.99.7
DBLINKS     CAS: 122-78-1
            PubChem: 3876
            ChEBI: 16424
            KNApSAcK: C00007535
            PDB-CCD: HY1
            3DMET: B00145
            NIKKAJI: J2.494E
ATOM        9
            1   C8x C    14.9800  -23.8700
            2   C8x C    14.9800  -25.2700
            3   C8x C    16.1924  -25.9700
            4   C8x C    17.4049  -25.2700
            5   C8x C    17.4049  -23.8700
            6   C8y C    16.1924  -23.1700
            7   C1b C    16.1924  -21.7702
            8   C4a C    17.3880  -21.0798
            9   O4a O    18.5752  -21.7652
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 2
///
ENTRY       C00602                      Compound
NAME        beta-D-Galactoside
FORMULA     C6H11O6R
REACTION    R02616
ENZYME      2.3.1.18
DBLINKS     PubChem: 3877
            ChEBI: 28034
ATOM        13
            1   C1y C    20.9083  -14.7958
            2   O2x O    22.1137  -14.1035
            3   C1y C    20.9083  -16.2063
            4   C1b C    19.6965  -14.1035
            5   C1y C    23.3382  -14.7958
            6   C1y C    22.1137  -16.9178
            7   O1a O    19.6965  -16.8986
            8   O1a O    18.4914  -14.7958
            9   C1y C    23.3382  -16.2063
            10  O2a O    24.5435  -14.0970
            11  O1a O    22.1137  -18.3155
            12  O1a O    24.5498  -16.9051
            13  R   R    25.7551  -14.7893
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1
///
ENTRY       C00603                      Compound
NAME        (-)-Ureidoglycolate;
            (S)-Ureidoglycolate
FORMULA     C3H6N2O4
MASS        134.0328
REACTION    R00469 R00776 R02422 R02935 R02936 R05554
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.154       3.5.3.4         3.5.3.9         3.5.3.19
            4.3.2.3
DBLINKS     PubChem: 3878
            ChEBI: 15412
            KNApSAcK: C00007466
            3DMET: B01292
            NIKKAJI: J1.344.912K
ATOM        9
            1   C1c C    27.4944  -24.1643
            2   N1b N    28.7143  -24.8611
            3   C6a C    27.5061  -22.7644
            4   O1a O    26.2810  -24.8627
            5   C5a C    29.9222  -24.1490
            6   O6a O    28.7195  -22.0732
            7   O6a O    26.2982  -22.0548
            8   N1a N    29.9134  -22.7530
            9   O5a O    31.1397  -24.8390
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C00604                      Compound
NAME        1,10-Phenanthroline;
            o-Phenanthroline
FORMULA     C12H8N2
MASS        180.0687
ENZYME      3.4.17.10 (I)   3.4.24.55 (I)   3.4.24.56 (I)
DBLINKS     CAS: 66-71-7
            PubChem: 3879
            ChEBI: 44975
            PDB-CCD: PHN
            NIKKAJI: J4.844E
ATOM        14
            1   C8y C    26.8654  -18.9570
            2   C8y C    28.0740  -18.2547
            3   C8y C    26.8654  -20.3493
            4   N5x N    25.6630  -18.2736
            5   C8y C    29.3591  -18.9507
            6   N5x N    28.0614  -16.8435
            7   C8x C    28.0804  -21.0516
            8   C8x C    25.6630  -21.0516
            9   C8x C    24.4671  -18.9570
            10  C8x C    29.3017  -20.3555
            11  C8x C    30.5103  -18.2420
            12  C8x C    29.2828  -16.1347
            13  C8x C    24.4671  -20.3493
            14  C8x C    30.5168  -16.8308
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    8  13 2
            13   11  14 2
            14    7  10 2
            15    9  13 1
            16   12  14 1
///
ENTRY       C00605                      Compound
NAME        2,3-Dehydroacyl-CoA;
            Dehydroacyl-CoA
FORMULA     C24H37N7O17P3SR
REACTION    R00385 R00392 R02617 R02694 R02760 R03756 R03838
ENZYME      1.3.1.8         1.3.99.3        1.3.99.13       2.3.1.15
            2.3.1.20        2.3.1.22        2.3.1.51
DBLINKS     PubChem: 3880
            ChEBI: 15469
ATOM        53
            1   N4y N     0.8552    2.7379
            2   C1y C     0.5448    1.4345
            3   C8y C    -0.4552    2.7379
            4   C8x C     0.8586    3.4966
            5   C1y C     0.3172    0.7276
            6   O2x O    -0.0759    1.8828
            7   C8y C    -0.4552    3.4966
            8   N5x N    -1.1138    2.3517
            9   N5x N     0.2000    3.8759
            10  C1y C    -0.4483    0.7276
            11  O1a O     0.7586    0.1241
            12  C1y C    -0.6862    1.4448
            13  C8y C    -1.1138    3.8690
            14  C8x C    -1.7621    2.7379
            15  O2b O    -0.8310    0.1931
            16  C1b C    -1.3897    1.6655
            17  N5x N    -1.7621    3.4966
            18  N1a N    -1.1138    4.6207
            19  P1b P    -1.6310    0.1966
            20  O2b O    -2.4138    1.1793
            21  O1c O    -1.5724    0.9103
            22  O1c O    -2.3621    0.1793
            23  O1c O    -1.6345   -0.5586
            24  P1b P    -3.6103    1.1655
            25  O2c O    -3.6103   -0.4207
            26  O1c O    -3.6034    1.9241
            27  O1c O    -4.3655    1.1793
            28  P1b P    -3.6069   -1.9483
            29  O2b O    -2.8241   -1.9345
            30  O1c O    -3.6207   -2.8379
            31  O1c O    -4.3586   -1.9379
            32  C1b C    -2.1793   -1.5621
            33  C1d C    -1.5276   -1.9345
            34  C1c C    -0.8793   -1.5621
            35  C1a C    -1.5379   -2.6034
            36  C1a C    -1.5448   -1.1621
            37  C5a C    -0.2310   -1.9345
            38  O1a O    -0.8793   -0.8103
            39  N1b N     0.4207   -1.5621
            40  O5a O    -0.2310   -2.6862
            41  C1b C     1.0690   -1.9345
            42  C1b C     1.7172   -1.5586
            43  C5a C     2.3690   -1.9345
            44  N1b N     3.0172   -1.5586
            45  O5a O     2.3690   -2.6862
            46  C1b C     3.6690   -1.9345
            47  C1b C     4.3172   -1.5586
            48  S2a S     4.9655   -1.9345
            49  C5a C     5.6172   -1.5586
            50  C2b C     6.2655   -1.9345
            51  O5a O     5.6172   -0.8103
            52  C2b C     6.9138   -1.5586
            53  R   R     7.5655   -1.9345
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1
///
ENTRY       C00606                      Compound
NAME        3-Sulfino-L-alanine;
            L-Cysteinesulfinic acid;
            3-Sulphino-L-alanine;
            3-Sulfinoalanine
FORMULA     C3H7NO4S
MASS        153.0096
REMARK
REACTION    R00863 R00893 R02434 R02466 R02618 R02619
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00430  Taurine and hypotaurine metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.1.-         1.13.11.20      2.6.1.1         4.1.1.12
            4.1.1.15        4.1.1.29
DBLINKS     CAS: 1115-65-7
            PubChem: 3881
            ChEBI: 16345
            PDB-CCD: CSD
            3DMET: B01293
            NIKKAJI: J36.785K
ATOM        9
            1   C1c C    26.5518  -21.7180
            2   C1b C    27.7630  -21.0158
            3   C6a C    25.3406  -21.0158
            4   N1a N    26.5518  -23.1163
            5   S4a S    28.9740  -21.7180
            6   O6a O    24.1294  -21.7180
            7   O6a O    25.3406  -19.6175
            8   O1d O    30.1911  -21.0158
            9   O1d O    28.9740  -23.1163
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C00607                      Compound
NAME        Chondroitin sulfate
REMARK
COMMENT     Chondroitin 4-sulfate [CPD:C00634]
            Chondroitin 6-sulfate [CPD:C00635]
DBLINKS     CAS: 9007-28-7
            PubChem: 3882
            ChEBI: 37397
///
ENTRY       C00608                      Compound
NAME        Deoxyribonucleotide
FORMULA     C5H10O6PR
DBLINKS     PubChem: 3883
ATOM        13
            1   P1b P    24.9320  -17.1702
            2   O2b O    26.3410  -17.1702
            3   O1c O    23.5405  -17.1702
            4   O1c O    24.9378  -15.7729
            5   O1c O    24.9261  -18.5675
            6   C1b C    26.6275  -18.5442
            7   C1y C    27.9546  -18.9768
            8   C1y C    28.3816  -20.3215
            9   O2x O    29.0715  -18.1641
            10  C1x C    29.7788  -20.3215
            11  O1a O    27.5453  -21.4441
            12  C1y C    30.2233  -18.9768
            13  R   R    31.5446  -18.5442
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   12  13 1 #Up
            13   10  12 1
///
ENTRY       C00609                      Compound
NAME        Long-chain aldehyde
FORMULA     C3H5OR
REACTION    R00041 R02039 R02620
ENZYME      1.1.3.20        1.2.1.48        1.2.1.50
DBLINKS     PubChem: 3884
ATOM        5
            1   C1b C    22.7143  -17.2210
            2   C4a C    23.9233  -16.5200
            3   C1b C    21.4989  -16.5200
            4   O4a O    23.9233  -15.1181
            5   R   R    20.2899  -17.2210
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
///
ENTRY       C00611                      Compound
NAME        N-Acetyllactosamine;
            beta-D-Galactosyl-1,4-N-acetyl-D-glucosamine;
            beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosamine
FORMULA     C14H25NO11
MASS        383.1428
REMARK      Same as: G00246
REACTION    R01205 R04531 R04532
ENZYME      2.4.1.87        2.4.1.90        2.4.99.1
DBLINKS     CAS: 32181-59-2
            PubChem: 3885
            ChEBI: 16153
            NIKKAJI: J37.501B
ATOM        26
            1   C1y C    23.2890  -14.8852
            2   C1y C    23.2890  -13.4680
            3   C1y C    24.4997  -15.6001
            4   O2a O    22.0982  -15.5598
            5   O2x O    24.4997  -12.7724
            6   C1b C    22.0780  -12.7724
            7   C1y C    25.7302  -14.8852
            8   O1a O    24.4997  -17.0044
            9   C1y C    20.8872  -16.2618
            10  C1y C    25.7302  -13.4680
            11  O1a O    20.8606  -13.4680
            12  N1b N    27.0175  -15.6572
            13  O2x O    19.6633  -15.5662
            14  C1y C    20.8872  -17.6790
            15  O1a O    26.9410  -12.7661
            16  C5a C    27.0175  -17.0550
            17  C1y C    18.4460  -16.2618
            18  C1y C    19.6633  -18.3939
            19  O1a O    22.1045  -18.3810
            20  C1a C    28.1648  -17.7506
            21  O5a O    25.8765  -17.7571
            22  C1y C    18.4460  -17.6790
            23  C1b C    17.2350  -15.5662
            24  O1a O    19.6570  -19.7980
            25  O1a O    17.2287  -18.3746
            26  O1a O    16.0240  -16.2618
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1 #Up
            24   22  25 1 #Up
            25   23  26 1
            26    7  10 1
            27   18  22 1
///
ENTRY       C00612                      Compound
NAME        N1-Acetylspermidine
FORMULA     C9H21N3O
MASS        187.1685
REACTION    R09074
ENZYME      1.5.3.13        1.5.3.17        3.5.1.48
DBLINKS     PubChem: 3886
            ChEBI: 17927
            NIKKAJI: J354.012J
ATOM        13
            1   C1b C    22.6868  -15.8540
            2   N1b N    21.3645  -15.0331
            3   C1b C    23.8426  -15.1838
            4   C1b C    20.0626  -15.9162
            5   C1b C    25.0683  -15.9270
            6   C1b C    18.9768  -15.1061
            7   N1b N    26.4327  -15.1032
            8   C1b C    17.8150  -15.9162
            9   C5a C    27.5885  -15.9133
            10  C1b C    16.6592  -15.1061
            11  C1a C    28.7503  -15.1032
            12  O5a O    27.5885  -17.3934
            13  N1a N    15.5034  -15.9162
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
///
ENTRY       C00613                      Compound
NAME        Protein-L-arginine;
            Peptide L-arginine
FORMULA     C7H13N5O2R2
REACTION    R00167 R00555 R02621 R07626
ENZYME      2.4.2.31        3.2.2.19        3.5.3.15
DBLINKS     PubChem: 3887
ATOM        16
            1   N1b N    14.4900  -19.7400
            2   C5a C    15.7024  -19.0400
            3   C1c C    16.9149  -19.7400
            4   C1b C    18.1273  -19.0400
            5   C1b C    19.3397  -19.7400
            6   C1b C    20.5522  -19.0400
            7   N1b N    21.7646  -19.7400
            8   C2c C    22.9770  -19.0400
            9   N1a N    24.1895  -19.7400
            10  R   R    13.0900  -19.7400
            11  O5a O    15.7024  -17.6402
            12  N1b N    16.9149  -21.1398
            13  C5a C    16.9149  -22.5398
            14  O5a O    15.7213  -23.2291
            15  R   R    18.1462  -23.2508
            16  N2a N    22.9770  -17.6401
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 1
            10    2  11 2
            11    3  12 1 #Down
            12   12  13 1
            13   13  14 2
            14   13  15 1
            15    8  16 2
///
ENTRY       C00614                      Compound
NAME        Protein glutamate;
            Protein L-glutamate
FORMULA     C6H8N2O4R2
REACTION    R02622 R02623 R02624
ENZYME      2.1.1.80        3.1.1.61        3.5.1.44
DBLINKS     PubChem: 3888
ATOM        14
            1   N1b N    23.3800  -17.8500
            2   C5a C    24.5700  -17.1500
            3   C1c C    25.8300  -17.8500
            4   C1b C    27.0200  -17.1500
            5   C1b C    28.2100  -17.8500
            6   C6a C    29.4700  -17.1500
            7   R   R    21.9800  -17.8500
            8   O5a O    24.5700  -15.7500
            9   N1b N    25.8300  -19.2500
            10  C5a C    25.8300  -20.6500
            11  O5a O    24.6400  -21.3500
            12  R   R    27.0200  -21.3500
            13  O6a O    30.6707  -17.8699
            14  O6a O    29.4931  -15.7502
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   7 1
            7     2   8 2
            8     3   9 1 #Down
            9     9  10 1
            10   10  11 2
            11   10  12 1
            12    6  13 1
            13    6  14 2
///
ENTRY       C00615                      Compound
NAME        Protein histidine;
            Protein L-histidine;
            [Protein]-L-histidine
FORMULA     C7H8N4O2R2
REACTION    R00811 R02625 R02626 R02627 R02628 R02630 R02631 R02704
            R02738 R02780 R03076 R03232 R04076 R04111 R04393 R04394
            R05132 R05199 R05570 R05820 R06212 R06229 R06236 R06237
            R07671 R08366 R08367 R08559 R08860
ENZYME      2.1.1.85        2.7.1.69        2.7.3.9         2.7.13.1
            2.7.13.2
DBLINKS     PubChem: 3889
ATOM        15
            1   N1b N    24.5700  -17.8500
            2   C5a C    25.7600  -17.1500
            3   C1c C    27.0200  -17.8500
            4   C1b C    28.2100  -17.1500
            5   C8y C    29.4000  -17.8500
            6   R   R    23.1700  -17.8500
            7   O5a O    25.7600  -15.7500
            8   N1b N    27.0200  -19.2500
            9   C5a C    27.0200  -20.6500
            10  O5a O    25.8300  -21.3500
            11  R   R    28.2100  -21.3500
            12  C8x C    29.5400  -19.2500
            13  N4x N    30.8700  -19.5300
            14  C8x C    31.6400  -18.3400
            15  N5x N    30.6600  -17.2900
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     8   9 1
            9     9  10 2
            10    9  11 1
            11    5  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15    5  15 1
///
ENTRY       C00616                      Compound
NAME        Quercetin 3-sulfate
FORMULA     C15H10O10S
MASS        381.9995
REMARK
REACTION    R02159 R02632 R02633
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.8.2.25        2.8.2.26        2.8.2.27
DBLINKS     PubChem: 3890
            ChEBI: 17730
            KNApSAcK: C00004956
            3DMET: B00146
            NIKKAJI: J87.897I
ATOM        26
            1   C8y C    28.0875  -18.1661
            2   C8y C    28.0620  -19.6152
            3   C8y C    29.2876  -17.4639
            4   O2x O    26.8620  -17.4639
            5   C8y C    26.8683  -20.2855
            6   O2a O    29.3004  -20.2791
            7   C8x C    29.2813  -16.0852
            8   C8x C    30.4941  -18.1533
            9   C8y C    25.6426  -18.1726
            10  C8y C    25.6426  -19.5769
            11  O5x O    26.8683  -21.6706
            12  S4a S    30.6792  -20.2728
            13  C8x C    30.4750  -15.3830
            14  C8y C    31.6687  -17.5150
            15  C8x C    24.4234  -17.4832
            16  C8y C    24.4234  -20.2855
            17  O1d O    30.6792  -21.6580
            18  O1d O    32.0709  -20.2728
            19  O1d O    30.6792  -18.8810
            20  C8y C    31.6114  -16.0661
            21  C8y C    23.2235  -18.1726
            22  C8x C    23.2235  -19.5769
            23  O1a O    24.4234  -21.6771
            24  O1a O    32.8879  -15.3765
            25  O1a O    22.0233  -17.4832
            26  O1a O    32.9780  -18.3014
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 2
            18   12  19 2
            19   13  20 1
            20   15  21 2
            21   16  22 2
            22   16  23 1
            23   20  24 1
            24   21  25 1
            25    9  10 2
            26   14  20 2
            27   21  22 1
            28   14  26 1
///
ENTRY       C00617                      Compound
NAME        UDP-D-galacturonate;
            UDPgalacturonate
FORMULA     C15H22N2O18P2
MASS        580.0343
REMARK      Same as: G11110
REACTION    R00501 R01385 R02634 R02636 R04343 R05191
PATHWAY     ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.-         2.4.1.43        2.7.7.-         4.1.1.67
            5.1.3.6
DBLINKS     PubChem: 3891
            ChEBI: 16085
            KNApSAcK: C00007237
            3DMET: B04705
            NIKKAJI: J634.611A
ATOM        37
            1   C1y C    32.2374  -28.2295
            2   N4y N    33.3121  -25.9916
            3   O2x O    31.1121  -27.4076
            4   C1y C    31.8328  -29.5127
            5   C8y C    32.1300  -25.2836
            6   C8x C    34.5259  -25.2836
            7   C1y C    30.0122  -28.1978
            8   C1y C    30.4609  -29.5127
            9   O1a O    32.6482  -30.6254
            10  N4x N    32.1300  -23.8926
            11  O5x O    30.9350  -25.9663
            12  C8x C    34.5259  -23.8926
            13  C1b C    28.7036  -27.7805
            14  O1a O    29.6517  -30.6316
            15  C8y C    33.3183  -23.2037
            16  O2b O    28.4128  -26.4403
            17  O5x O    33.3183  -22.0426
            18  P1b P    27.0345  -26.4341
            19  O2c O    25.6564  -26.4341
            20  O1c O    27.0345  -25.0622
            21  O1c O    27.0283  -27.8122
            22  P1b P    24.2846  -26.4341
            23  O2b O    22.9065  -26.4341
            24  O1c O    24.2846  -25.0622
            25  O1c O    24.2846  -27.8122
            26  C1y C    21.7180  -27.1230
            27  O2x O    20.5170  -26.4403
            28  C1y C    21.7180  -28.4949
            29  C1y C    19.3284  -27.1230
            30  C1y C    20.5170  -29.1903
            31  O1a O    22.9129  -29.1903
            32  C1y C    19.3284  -28.4949
            33  C6a C    18.1337  -26.4341
            34  O1a O    20.5170  -30.5622
            35  O1a O    18.1464  -29.1903
            36  O6a O    18.1400  -25.0622
            37  O6a O    16.9452  -27.1230
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Up
            35   33  36 1
            36   33  37 2
            37    7   8 1
            38   12  15 1
            39   30  32 1
///
ENTRY       C00618                      Compound
NAME        3-Dehydro-L-gulonate
FORMULA     C6H10O7
MASS        194.0427
REACTION    R01905 R02637 R02639 R02640 R07127
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.45        1.1.1.130       2.7.1.53        4.1.1.34
DBLINKS     PubChem: 3892
            ChEBI: 16142
            3DMET: B01294
            NIKKAJI: J2.729.793E
ATOM        13
            1   C5a C    27.8605  -17.9656
            2   C1c C    27.1702  -19.1825
            3   C1c C    27.1528  -16.7606
            4   O5a O    29.2645  -18.0239
            5   C1c C    27.8839  -20.3875
            6   O1a O    25.7722  -19.1940
            7   C6a C    27.8431  -15.5437
            8   O1a O    25.7547  -16.7023
            9   C1b C    27.1936  -21.6101
            10  O1a O    29.2822  -20.3758
            11  O6a O    29.2411  -15.5320
            12  O6a O    27.1294  -14.3328
            13  O1a O    27.9016  -22.8151
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 2
            12    9  13 1
///
ENTRY       C00619                      Compound
NAME        3-Oxo-delta4-steroid
FORMULA     C19H28O
MASS        272.214
COMMENT     generic compound in reaction hierarchy
REACTION    R02642 R02643 R02644
ENZYME      1.3.99.5        1.3.99.6        5.3.3.1
DBLINKS     PubChem: 3893
            ChEBI: 47909
            NIKKAJI: J80.581E
ATOM        20
            1   C1y C    27.6580  -18.5347
            2   C1y C    28.8642  -19.2257
            3   C1z C    26.4582  -19.2383
            4   C1x C    27.6454  -17.1339
            5   C1y C    30.0766  -18.5221
            6   C1x C    28.8255  -20.6141
            7   C2y C    26.4582  -20.6205
            8   C1x C    25.2645  -18.5536
            9   C1a C    26.4330  -17.6050
            10  C1x C    28.8578  -16.4303
            11  C1z C    30.0828  -17.1213
            12  C1x C    31.4021  -18.9493
            13  C1x C    27.6706  -21.3114
            14  C2x C    25.2645  -21.3175
            15  C1x C    24.0774  -19.2383
            16  C1x C    31.4147  -16.6941
            17  C1a C    30.0766  -15.7517
            18  C1x C    32.2250  -17.8375
            19  C5x C    24.0774  -20.6205
            20  O5x O    22.8899  -21.2924
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 2
            20    7  13 1
            21   10  11 1
            22   15  19 1
            23   16  18 1
///
ENTRY       C00620                      Compound
NAME        alpha-D-Ribose 1-phosphate;
            Ribose 1-phosphate;
            D-Ribose 1-phosphate
FORMULA     C5H11O8P
MASS        230.0192
REACTION    R01057 R01561 R01863 R01876 R01885 R02147 R02294 R02295
            R02296 R02297 R02298 R02646 R06837 R08229 R08368
PATHWAY     ko00030  Pentose phosphate pathway
            ko00230  Purine metabolism
ENZYME      2.4.2.1         2.4.2.2         2.4.2.3         2.4.2.15
            2.4.2.16        2.4.2.-         3.6.1.21        5.4.2.2
            5.4.2.7
DBLINKS     PubChem: 3894
            ChEBI: 35425
            PDB-CCD: R1P
            3DMET: B04706
            NIKKAJI: J292.493E
ATOM        14
            1   C1y C    26.0672  -19.7488
            2   C1y C    25.6426  -21.0679
            3   O2x O    24.9090  -18.9124
            4   O2b O    27.4055  -19.3243
            5   C1y C    24.2268  -21.0679
            6   O1a O    26.4725  -22.1941
            7   C1y C    23.7829  -19.7296
            8   P1b P    28.8019  -19.3177
            9   O1a O    23.4225  -22.2069
            10  C1b C    22.4574  -19.3177
            11  O1c O    30.1981  -19.3177
            12  O1c O    28.7954  -17.9150
            13  O1c O    28.8019  -20.7141
            14  O1a O    21.6143  -20.4245
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13   10  14 1
            14    5   7 1
///
ENTRY       C00621                      Compound
NAME        Dolichyl diphosphate;
            Dolichol diphosphate
FORMULA     C20H38O7P2(C5H8)n
REMARK
REACTION    R01004 R02186 R04216 R05976 R08375
PATHWAY     ko00510  N-Glycan biosynthesis
            ko00900  Terpenoid backbone biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.119       2.7.4.20        3.6.1.43
DBLINKS     PubChem: 3895
            ChEBI: 15750
            LipidBank: IIP0073 IIP0074 IIP0075 IIP0076 IIP0077 IIP0110
ATOM        34
            1   C1b C    38.5700  -14.9800
            2   C1b C    37.5200  -15.6800
            3   C2c C    36.2600  -14.9800
            4   C1a C    36.2600  -13.5800
            5   C1b C    35.0700  -17.0800
            6   C2b C    35.0700  -15.6800
            7   C1b C    34.0200  -17.7100
            8   C1c C    32.7600  -17.0100
            9   C1a C    32.7600  -15.6100
            10  C1b C    31.5700  -19.1100
            11  C1b C    31.5700  -17.7100
            12  O2b O    30.3100  -19.9500
            13  P1b P    28.8400  -19.9500
            14  O2c O    27.3700  -19.9500
            15  O1c O    28.8400  -18.4800
            16  O1c O    28.8400  -21.4200
            17  P1b P    25.9000  -19.9500
            18  O1c O    24.4300  -19.9500
            19  O1c O    25.9000  -18.4800
            20  O1c O    25.9000  -21.4200
            21  C1a C    52.2900  -15.6800
            22  C2c C    51.0300  -14.9800
            23  C2b C    49.7700  -15.6800
            24  C1a C    51.0300  -13.5800
            25  C1b C    48.5100  -14.9800
            26  C1b C    47.3200  -15.6800
            27  C2c C    46.0600  -14.9800
            28  C2b C    44.8000  -15.6800
            29  C1a C    46.0600  -13.5800
            30  C1b C    43.5400  -14.9800
            31  C1b C    42.3500  -15.6800
            32  C2c C    41.0900  -14.9800
            33  C2b C    39.8300  -15.6800
            34  C1a C    41.0900  -13.5800
BOND        33
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   25  26 1
            21   26  27 1
            22   27  28 2
            23   27  29 1
            24   28  30 1
            25   23  25 1
            26   21  22 1
            27   22  23 2
            28   30  31 1
            29   31  32 1
            30   32  33 2
            31   32  34 1
            32   33   1 1
            33   22  24 1
BRACKET     1    34.7900  -18.2000   34.7900  -12.9500
            1    37.8000  -12.9500   37.8000  -18.2000
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C00623                      Compound
NAME        Glycerol 1-phosphate;
            sn-Glycerol 1-phosphate;
            sn-Gro-1-P;
            L-Glycerol 1-phosphate
FORMULA     C3H9O6P
MASS        172.0137
REACTION    R01044 R04158 R05679 R05680 R07298
ENZYME      1.1.1.261       2.5.1.41        2.7.1.79        3.1.3.21
DBLINKS     CAS: 5746-57-6
            PubChem: 3896
            ChEBI: 16221
            PDB-CCD: 1GP
            NIKKAJI: J4.455E
ATOM        10
            1   P1b P    25.3916  -18.0464
            2   O1c O    25.3857  -16.7796
            3   O1c O    24.1366  -18.0872
            4   O1c O    26.6455  -18.0405
            5   O1a O    30.8911  -19.6550
            6   C1b C    29.5025  -20.2759
            7   C1c C    28.1141  -19.5905
            8   C1b C    26.7902  -20.2187
            9   O1a O    28.0264  -18.3192
            10  O2b O    25.3960  -19.4864
BOND        9
            1     1   3 1
            2     1   4 2
            3     1   2 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     7   9 1 #Up
            8     8  10 1
            9    10   1 1
///
ENTRY       C00624                      Compound
NAME        N-Acetyl-L-glutamate;
            N-Acetyl-L-glutamic acid
FORMULA     C7H11NO5
MASS        189.0637
REACTION    R00259 R02282 R02649
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.3.1.1         2.3.1.35        2.7.2.8         6.3.4.16 (E)
DBLINKS     CAS: 1188-37-0
            PubChem: 3897
            ChEBI: 17533 44337
            PDB-CCD: NLG
            3DMET: B00147
            NIKKAJI: J37.497K
ATOM        13
            1   O6a O    21.9800  -18.1300
            2   C6a C    20.7900  -17.4300
            3   C1b C    19.5300  -18.1300
            4   C1b C    18.3400  -17.4300
            5   C1c C    17.1500  -18.1300
            6   C6a C    15.8900  -17.4300
            7   O6a O    14.7000  -18.1300
            8   O6a O    20.7900  -16.0300
            9   N1b N    17.1500  -19.5300
            10  O6a O    15.8900  -16.0300
            11  C5a C    18.3400  -20.2300
            12  C1a C    19.5300  -19.5300
            13  O5a O    18.3400  -21.6300
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     5   9 1 #Down
            9     6  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C00625                      Compound
NAME        N-Acyl-D-mannosamine
FORMULA     C7H12NO6R
REACTION    R02650 R02651 R02652
ENZYME      1.1.1.233       2.7.1.60        5.1.3.8
DBLINKS     PubChem: 3898
            ChEBI: 16062
ATOM        15
            1   C1y C    28.2545  -20.9318
            2   C1y C    27.0449  -21.6293
            3   C1y C    28.2545  -19.5429
            4   N1b N    29.6032  -21.7684
            5   C1y C    25.8352  -20.9318
            6   O1a O    27.0512  -23.0247
            7   O2x O    27.0449  -18.8517
            8   O1a O    29.4641  -18.8517
            9   C5a C    29.6032  -23.1574
            10  C1y C    25.8352  -19.5429
            11  O1a O    24.6448  -21.6293
            12  O5a O    28.4696  -23.8550
            13  R   R    30.8129  -23.8550
            14  C1b C    24.6448  -18.8517
            15  O1a O    23.5759  -19.7476
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Either
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 2
            12    9  13 1
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1
///
ENTRY       C00627                      Compound
NAME        Pyridoxine phosphate;
            Pyridoxine 5-phosphate;
            Pyridoxine 5'-phosphate;
            Pyridoxol 5'-phosphate
FORMULA     C8H12NO6P
MASS        249.0402
REACTION    R00278 R01909 R01911 R05838
PATHWAY     ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.5         2.6.99.2        2.7.1.35        3.1.3.74
DBLINKS     CAS: 447-05-2
            PubChem: 3900
            ChEBI: 28803
            KNApSAcK: C00007505
            PDB-CCD: PXP
            3DMET: B00148
            NIKKAJI: J196.145D
ATOM        16
            1   C8y C    21.3541  -16.5200
            2   C8y C    20.1289  -15.8207
            3   C8x C    21.3541  -17.9313
            4   C1b C    22.5602  -15.8144
            5   C8y C    18.9228  -16.5200
            6   C1b C    20.1289  -14.4922
            7   N5x N    20.1289  -18.6434
            8   O2b O    23.7726  -16.5137
            9   C8y C    18.9228  -17.9313
            10  O1a O    17.7169  -15.8207
            11  O1a O    21.3349  -13.7929
            12  P1b P    25.1647  -16.5137
            13  C1a C    17.7104  -18.6241
            14  O1c O    25.1647  -15.0450
            15  O1c O    25.1584  -17.9056
            16  O1c O    26.5568  -16.5137
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    7   9 2
///
ENTRY       C00628                      Compound
NAME        2,5-Dihydroxybenzoate;
            2,5-Dihydroxybenzoic acid;
            Gentisic acid;
            Hydroquinonecarboxylic acid;
            Gentisate
FORMULA     C7H6O4
MASS        154.0266
REACTION    R02489 R02589 R02655 R02656 R02657 R07686 R07709 R07710
PATHWAY     ko00350  Tyrosine metabolism
            ko00362  Benzoate degradation via hydroxylation
            ko00626  Naphthalene and anthracene degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.29        1.2.3.1         1.13.11.4       1.14.13.24
            1.14.13.-       4.1.1.62
DBLINKS     CAS: 490-79-9
            PubChem: 3901
            ChEBI: 17189
            KNApSAcK: C00002648
            3DMET: B00149
            NIKKAJI: J6.046A
ATOM        11
            1   C8y C    22.1200  -15.7976
            2   C8y C    23.3369  -16.4957
            3   C8x C    20.9096  -16.4957
            4   C6a C    22.1137  -14.4014
            5   C8x C    23.3369  -17.9047
            6   O1a O    24.5411  -15.7912
            7   C8y C    20.9096  -17.9047
            8   O6a O    23.3176  -13.7034
            9   O6a O    20.9031  -13.7097
            10  C8x C    22.1200  -18.6157
            11  O1a O    19.6989  -18.5901
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    7  10 2
///
ENTRY       C00630                      Compound
NAME        2-Methylpropanoyl-CoA;
            2-Methylpropionyl-CoA;
            Isobutyryl-CoA
FORMULA     C25H42N7O17P3S
MASS        837.1571
REACTION    R01181 R01210 R02661 R02662 R02663 R06482 R06483 R07160
            R09090
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko00360  Phenylalanine metabolism
            ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
ENZYME      1.2.1.25        1.2.7.7         1.3.99.2        1.3.99.3
            1.3.99.12       1.3.99.-        2.3.1.168       5.4.99.13
DBLINKS     PubChem: 3903
            ChEBI: 15479
            PDB-CCD: CO6
            3DMET: B04708
            NIKKAJI: J721.070A
ATOM        53
            1   N4y N     0.8828    2.7552
            2   C1y C     0.5724    1.4517
            3   C8y C    -0.4276    2.7552
            4   C8x C     0.8828    3.5103
            5   C1y C     0.3448    0.7448
            6   O2x O    -0.0483    1.9000
            7   C8y C    -0.4276    3.5103
            8   N5x N    -1.0862    2.3690
            9   N5x N     0.2276    3.8931
            10  C1y C    -0.4207    0.7448
            11  O1a O     0.7862    0.1379
            12  C1y C    -0.6586    1.4621
            13  C8y C    -1.0862    3.8862
            14  C8x C    -1.7379    2.7552
            15  O2b O    -0.8069    0.2069
            16  C1b C    -1.3621    1.6828
            17  N5x N    -1.7379    3.5103
            18  N1a N    -1.0897    4.6379
            19  P1b P    -1.6035    0.2138
            20  O2b O    -2.4172    1.1793
            21  O1c O    -1.6241    0.9241
            22  O1c O    -2.3448    0.2000
            23  O1c O    -1.6103   -0.5414
            24  P1b P    -3.5828    1.1828
            25  O2c O    -3.5862   -0.4034
            26  O1c O    -3.5793    1.9414
            27  O1c O    -4.3793    1.1793
            28  P1b P    -3.5793   -1.9345
            29  O2b O    -2.7172   -1.9379
            30  O1c O    -3.5759   -2.8276
            31  O1c O    -4.3345   -1.9414
            32  C1b C    -2.1517   -1.5448
            33  C1d C    -1.5035   -1.9172
            34  C1c C    -0.8552   -1.5448
            35  C1a C    -1.5103   -2.5862
            36  C1a C    -1.5207   -1.1448
            37  C5a C    -0.2034   -1.9172
            38  O1a O    -0.8552   -0.7931
            39  N1b N     0.4448   -1.5448
            40  O5a O    -0.2034   -2.6690
            41  C1b C     1.0966   -1.9172
            42  C1b C     1.7448   -1.5448
            43  C5a C     2.3931   -1.9172
            44  N1b N     3.0448   -1.5448
            45  O5a O     2.3931   -2.6690
            46  C1b C     3.6931   -1.9172
            47  C1b C     4.3414   -1.5414
            48  S2a S     4.9897   -1.9207
            49  C5a C     5.6414   -1.5517
            50  C1c C     6.2897   -1.9276
            51  O5a O     5.6448   -0.8000
            52  C1a C     6.2828   -2.6793
            53  C1a C     6.9414   -1.5586
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1
///
ENTRY       C00631                      Compound
NAME        2-Phospho-D-glycerate;
            D-Glycerate 2-phosphate
FORMULA     C3H7O7P
MASS        185.9929
REACTION    R00658 R01518 R01748 R02664 R08572
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00030  Pentose phosphate pathway
            ko00680  Methane metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.7.1.-         2.7.2.-         3.1.3.20        4.2.1.11
            5.4.2.1
DBLINKS     PubChem: 3904
            ChEBI: 17835
            KNApSAcK: C00000123
            PDB-CCD: 2PG
            3DMET: B01295
            NIKKAJI: J71.811D
ATOM        11
            1   P1b P    27.5390  -20.3786
            2   O2b O    27.5623  -19.0509
            3   O1c O    26.1646  -20.3786
            4   O1c O    28.9366  -20.4019
            5   O1c O    27.5216  -21.6947
            6   C1c C    27.5623  -17.6183
            7   C6a C    26.3219  -16.9019
            8   C1b C    28.7968  -16.9019
            9   O6a O    25.0815  -17.6183
            10  O6a O    26.3219  -15.4753
            11  O1a O    30.0372  -17.6183
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
///
ENTRY       C00632                      Compound
NAME        3-Hydroxyanthranilate;
            3-Hydroxyanthranilic acid
FORMULA     C7H7NO3
MASS        153.0426
REACTION    R01816 R02665 R02666 R02667 R02668 R02669 R02670 R02671
            R07730
PATHWAY     ko00380  Tryptophan metabolism
            ko00629  Carbazole degradation
            ko01100  Metabolic pathways
ENZYME      1.10.3.5        1.11.1.6        1.13.11.6       1.14.16.3
            2.1.1.97        2.1.1.-         3.7.1.3         4.1.1.-
            5.4.99.-
DBLINKS     CAS: 548-93-6
            PubChem: 3905
            ChEBI: 15793
            KNApSAcK: C00007568
            PDB-CCD: 3HA
            3DMET: B00150
            NIKKAJI: J1.608J
ATOM        11
            1   C8y C    26.9283  -18.1777
            2   C8y C    28.1511  -18.8757
            3   C6a C    26.9218  -16.7820
            4   C8x C    25.7180  -18.8757
            5   C8y C    28.1511  -20.2779
            6   N1a N    29.3549  -18.1714
            7   O6a O    28.1318  -16.0905
            8   O6a O    25.7117  -16.0968
            9   C8x C    25.7180  -20.2779
            10  C8x C    26.9283  -20.9950
            11  O1a O    29.3549  -20.9757
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    9  10 2
///
ENTRY       C00633                      Compound
NAME        4-Hydroxybenzaldehyde;
            p-Hydroxybenzaldehyde
FORMULA     C7H6O2
MASS        122.0368
REACTION    R01293 R01294 R01303 R02672 R02673 R02675 R02676 R06886
            R07223
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00363  Bisphenol A degradation
            ko00622  Toluene and xylene degradation
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
ENZYME      1.1.3.19        1.2.1.7         1.2.1.28        1.2.1.64
            1.13.-.-        1.14.99.-       1.17.99.1       4.1.1.7
            4.1.2.11
DBLINKS     CAS: 123-08-0
            PubChem: 3906
            ChEBI: 17597
            KNApSAcK: C00002657
            PDB-CCD: HBA
            3DMET: B00151
            NIKKAJI: J43.312H
ATOM        9
            1   C8y C    27.5157  -17.4633
            2   C8x C    26.3073  -18.1603
            3   C8x C    28.7370  -18.1603
            4   C4a C    27.5093  -16.0756
            5   C8x C    26.3073  -19.5670
            6   C8x C    28.7370  -19.5670
            7   O4a O    28.7114  -15.3788
            8   C8y C    27.5157  -20.2769
            9   O1a O    27.5093  -21.6708
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
            9     6   8 2
///
ENTRY       C00634                      Compound
NAME        Chondroitin 4-sulfate;
            Chondroitin sulfate A;
            Chondroitin 4'-sulfate
FORMULA     (C14H21NO14S)n
REMARK      Same as: D00080
REACTION    R02180
PATHWAY     ko00531  Glycosaminoglycan degradation
            ko01100  Metabolic pathways
            ko05144  Malaria
ENZYME      2.8.2.5
DBLINKS     CAS: 24967-93-9
            PubChem: 3907
            NIKKAJI: J290.949I
ATOM        32
            1   C1y C    28.0857  -20.4401
            2   C1y C    29.2862  -19.7466
            3   C1y C    29.2859  -18.3466
            4   O2x O    28.0733  -17.6469
            5   C1y C    26.8728  -18.3404
            6   C1y C    26.8731  -19.7404
            7   C1y C    23.8000  -22.8900
            8   C1x C    23.8000  -24.2900
            9   C1y C    25.0124  -24.9900
            10  C1y C    26.2249  -24.2900
            11  C1y C    26.2249  -22.8900
            12  O2x O    25.0124  -22.1900
            13  Z   *    18.9476  -25.4800
            14  O1a O    27.4560  -25.0010
            15  O1a O    25.0124  -26.3898
            16  C6a C    22.5876  -22.1900
            17  O2a O    28.0860  -22.2490
            18  O1a O    30.4814  -17.6557
            19  C1b C    25.6654  -17.6437
            20  O2a O    25.6662  -20.4376
            21  N1b N    30.4762  -20.4334
            22  O6a O    21.3921  -22.8804
            23  O6a O    22.5875  -20.7902
            24  C5a C    30.4766  -21.8397
            25  C1a C    31.6692  -22.5281
            26  Z   *    34.3937  -19.9477
            27  S4a S    24.4726  -19.7487
            28  O5a O    29.2444  -22.5517
            29  O1d O    23.2601  -19.0487
            30  O1d O    23.7836  -20.9428
            31  O1d O    25.1828  -18.5178
            32  O1a O    25.6654  -16.2437
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13    8  13 1 #Down
            14   10  14 1 #Down
            15    9  15 1 #Up
            16    7  16 1 #Up
            17   11  17 1 #Up
            18    1  17 1 #Up
            19    3  18 1 #Up
            20    5  19 1 #Up
            21    6  20 1 #Up
            22    2  21 1 #Down
            23   16  22 1
            24   16  23 2
            25   21  24 1
            26   24  25 1
            27   18  26 1
            28   20  27 1
            29   24  28 2
            30   27  29 1
            31   27  30 2
            32   27  31 2
            33   19  32 1
BRACKET     1    20.4400  -25.9000   20.4400  -22.1200
            1    33.0400  -17.7100   33.0400  -21.4900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  14  15  16  17
            1   18  19  20  21  22  23  24  25  27  28  29  30  31  32
  REPEAT    1
///
ENTRY       C00635                      Compound
NAME        Chondroitin 6-sulfate;
            Chondroitin sulfate C;
            Chondroitin 6'-sulfate
FORMULA     (C14H21NO14S)n
REACTION    R02181
ENZYME      2.8.2.17        2.8.2.33
DBLINKS     CAS: 25322-46-7
            PubChem: 3908
            NIKKAJI: J399.176H
ATOM        32
            1   C1y C    28.5757  -20.5101
            2   C1y C    29.7762  -19.8166
            3   C1y C    29.7759  -18.4166
            4   O2x O    28.5633  -17.7169
            5   C1y C    27.3628  -18.4104
            6   C1y C    27.3631  -19.8104
            7   C1y C    24.2900  -22.9600
            8   C1x C    24.2900  -24.3600
            9   C1y C    25.5024  -25.0600
            10  C1y C    26.7149  -24.3600
            11  C1y C    26.7149  -22.9600
            12  O2x O    25.5024  -22.2600
            13  Z   *    19.4376  -25.5500
            14  O1a O    27.9460  -25.0710
            15  O1a O    25.5024  -26.4598
            16  C6a C    23.0776  -22.2600
            17  O2a O    28.5760  -22.3190
            18  O1a O    30.9714  -17.7257
            19  C1b C    26.1554  -17.7137
            20  O1a O    26.1562  -20.5076
            21  N1b N    30.9662  -20.5034
            22  O6a O    21.8821  -22.9504
            23  O6a O    23.0775  -20.8602
            24  C5a C    30.9666  -21.9097
            25  C1a C    32.1592  -22.5981
            26  Z   *    34.8837  -20.0177
            27  O5a O    29.7344  -22.6217
            28  O2a O    24.6854  -17.7837
            29  S4a S    23.2854  -17.7837
            30  O1d O    23.2854  -19.1837
            31  O1d O    23.2854  -16.3837
            32  O1d O    21.8854  -17.7837
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13    8  13 1 #Down
            14   10  14 1 #Down
            15    9  15 1 #Up
            16    7  16 1 #Up
            17   11  17 1 #Up
            18    1  17 1 #Up
            19    3  18 1 #Up
            20    5  19 1 #Up
            21    6  20 1 #Up
            22    2  21 1 #Down
            23   16  22 1
            24   16  23 2
            25   21  24 1
            26   24  25 1
            27   18  26 1
            28   24  27 2
            29   19  28 1
            30   28  29 1
            31   29  30 2
            32   29  31 2
            33   29  32 1
BRACKET     1    20.9300  -25.9700   20.9300  -22.1900
            1    33.5300  -17.7800   33.5300  -21.5600
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  14  15  16  17
            1   18  19  20  21  22  23  24  25  27  28  29  30  31  32
  REPEAT    1
///
ENTRY       C00636                      Compound
NAME        D-Mannose 1-phosphate;
            alpha-D-Mannose 1-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R00881 R00883 R00885 R01818 R02677
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.7.7.13        2.7.7.22        3.6.1.21        3.6.1.-
            5.4.2.8
DBLINKS     PubChem: 3909
            ChEBI: 35374
            KNApSAcK: C00007389
            PDB-CCD: M1P
            3DMET: B01296
            NIKKAJI: J313.724D
ATOM        16
            1   C1y C    22.2635  -15.4750
            2   O2x O    21.0667  -14.7884
            3   C1y C    22.2635  -16.8419
            4   O2b O    23.4475  -14.7884
            5   C1y C    19.8762  -15.4750
            6   C1y C    21.0667  -17.5222
            7   O1a O    23.4475  -17.5222
            8   P1b P    25.0714  -14.7884
            9   C1y C    19.8762  -16.8419
            10  C1b C    18.7046  -14.7884
            11  O1a O    21.0729  -18.9653
            12  O1c O    26.4445  -14.7884
            13  O1c O    25.0714  -13.2753
            14  O1c O    25.0776  -16.2497
            15  O1a O    18.7046  -17.5222
            16  O1a O    17.6526  -15.6703
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16    6   9 1
///
ENTRY       C00637                      Compound
NAME        Indole-3-acetaldehyde;
            2-(Indol-3-yl)acetaldehyde;
            Indoleacetaldehyde
FORMULA     C10H9NO
MASS        159.0684
REACTION    R01974 R02173 R02678 R02679 R02680 R02681 R08606
PATHWAY     ko00380  Tryptophan metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.190       1.1.1.191       1.2.1.3         1.2.3.7
            1.4.3.4         1.4.3.22        1.7.3.-         4.1.1.43
            4.1.1.74
DBLINKS     CAS: 2591-98-2
            PubChem: 3910
            ChEBI: 18086
            KNApSAcK: C00000109
            3DMET: B00152
            NIKKAJI: J398.271H
ATOM        12
            1   C8x C    21.5600  -16.4500
            2   C8x C    21.5600  -17.8500
            3   C8x C    22.7724  -18.5500
            4   C8y C    23.9849  -17.8500
            5   C8y C    23.9849  -16.4500
            6   C8x C    22.7724  -15.7500
            7   N4x N    25.3164  -18.2826
            8   C8x C    26.1393  -17.1500
            9   C8y C    25.3164  -16.0174
            10  C1b C    25.7475  -14.6906
            11  C4a C    27.1269  -14.3974
            12  O4a O    28.0895  -15.4669
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 2
///
ENTRY       C00638                      Compound
NAME        Long-chain fatty acid;
            Higher fatty acid
FORMULA     C3H5O2R
REACTION    R01406 R02682 R05188
PATHWAY     ko00071  Fatty acid metabolism
            ko04920  Adipocytokine signaling pathway
ENZYME      2.3.1.85        3.1.1.67        6.2.1.20
DBLINKS     PubChem: 3911
            ChEBI: 15904
ATOM        6
            1   C6a C    28.7774  -18.9168
            2   O6a O    29.9837  -19.6184
            3   C1b C    27.5639  -19.6184
            4   C1b C    26.3448  -18.9168
            5   R   R    25.1385  -19.6184
            6   O6a O    28.7584  -17.5163
BOND        5
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
///
ENTRY       C00639                      Compound
NAME        Prostaglandin F2alpha;
            (5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate;
            (+)-Prostaglandin F2a;
            7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic
            acid;
            9a,11a-PGF2;
            Amoglandin;
            Cyclosin;
            Dinoprost;
            Enzaprost;
            Enzaprost F;
            Panacelan;
            PGF2a;
            9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid;
            Prostaglandin F2a;
            Prostin F 2 alpha;
            Protamodin;
            U 14583
FORMULA     C20H34O5
MASS        354.2406
REMARK      Same as: D00081
REACTION    R02264 R02581 R02683 R02684
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      1.1.1.141       1.1.1.184       1.1.1.188       1.1.1.189
            1.1.1.196
DBLINKS     CAS: 551-11-1
            PubChem: 3912
            ChEBI: 15553
            LIPIDMAPS: LMFA03010002
            LipidBank: XPR1501
            3DMET: B01297
            NIKKAJI: J9.246K
ATOM        25
            1   C1y C    26.2679  -14.3734
            2   C1y C    26.2619  -15.7447
            3   C1y C    24.9657  -13.9586
            4   C1b C    27.6563  -13.1462
            5   C1y C    24.9829  -16.1653
            6   C2b C    27.6507  -16.8339
            7   C1x C    24.1706  -15.0705
            8   O1a O    24.5221  -12.6278
            9   C2b C    28.8317  -13.8376
            10  O1a O    24.5508  -17.5078
            11  C2b C    28.8261  -16.1598
            12  C2b C    30.1799  -13.8376
            13  C1c C    30.0014  -16.8339
            14  C1b C    31.3495  -13.1462
            15  C1b C    31.1768  -16.1598
            16  O1a O    30.0014  -18.1936
            17  C1b C    32.5133  -13.8204
            18  C1b C    32.3521  -16.8339
            19  C1b C    33.6887  -13.1406
            20  C1b C    33.5447  -16.1598
            21  C6a C    34.8583  -13.8089
            22  C1b C    34.7027  -16.8339
            23  O6a O    36.0566  -13.1001
            24  O6a O    34.8698  -15.1915
            25  C1a C    35.8954  -16.1598
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C00640                      Compound
NAME        (3S)-3-Hydroxyacyl-CoA;
            (S)-3-Hydroxyacyl-CoA
FORMULA     C24H39N7O18P3SR
REACTION    R01778 R02685 R07314
ENZYME      1.1.1.35        1.1.1.211       4.2.1.17        4.2.1.74
DBLINKS     PubChem: 3913
            ChEBI: 15455
ATOM        54
            1   N4y N     0.7276    2.7517
            2   C1y C     0.4172    1.4483
            3   C8y C    -0.5828    2.7517
            4   C8x C     0.7310    3.5103
            5   O2x O    -0.2034    1.8966
            6   C1y C     0.1897    0.7448
            7   C8y C    -0.5828    3.5103
            8   N5x N    -1.2414    2.3690
            9   N5x N     0.0724    3.8931
            10  C1y C    -0.8138    1.4586
            11  C1y C    -0.5759    0.7448
            12  O1a O     0.6310    0.1379
            13  C8y C    -1.2414    3.8862
            14  C8x C    -1.8897    2.7517
            15  C1b C    -1.5172    1.6793
            16  O2b O    -0.9586    0.2069
            17  N5x N    -1.8897    3.5103
            18  N1a N    -1.2414    4.6345
            19  O2b O    -2.5414    1.1966
            20  P1b P    -1.7586    0.2103
            21  P1b P    -3.7379    1.1828
            22  O1c O    -1.7000    0.9241
            23  O1c O    -2.4897    0.1931
            24  O1c O    -1.7621   -0.5414
            25  O2c O    -3.7379   -0.4069
            26  O1c O    -3.7345    1.9414
            27  O1c O    -4.4931    1.1931
            28  P1b P    -3.7345   -1.9345
            29  O2b O    -2.9517   -1.9207
            30  O1c O    -3.7483   -2.8207
            31  O1c O    -4.4897   -1.9207
            32  C1b C    -2.3069   -1.5448
            33  C1d C    -1.6586   -1.9207
            34  C1c C    -1.0069   -1.5448
            35  C1a C    -1.6655   -2.5862
            36  C1a C    -1.6724   -1.1448
            37  C5a C    -0.3586   -1.9207
            38  O1a O    -1.0069   -0.7966
            39  N1b N     0.2931   -1.5448
            40  O5a O    -0.3586   -2.6690
            41  C1b C     0.9414   -1.9207
            42  C1b C     1.5897   -1.5448
            43  C5a C     2.2414   -1.9207
            44  N1b N     2.8897   -1.5448
            45  O5a O     2.2414   -2.6690
            46  C1b C     3.5379   -1.9207
            47  C1b C     4.1897   -1.5448
            48  S2a S     4.8379   -1.9207
            49  C5a C     5.4862   -1.5448
            50  C1b C     6.1379   -1.9207
            51  O5a O     5.4862   -0.7931
            52  C1c C     6.7862   -1.5448
            53  O1a O     6.7862   -0.7931
            54  R   R     7.4379   -1.9207
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1 #Up
            53   52  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C00641                      Compound
NAME        1,2-Diacyl-sn-glycerol;
            1,2-Diacylglycerol;
            L-1,2-Diacylglycerol
FORMULA     C5H6O5R2
REMARK
REACTION    R01312 R01321 R02027 R02052 R02057 R02239 R02240 R02250
            R02251 R02687 R02688 R02689 R02691 R02692 R02693 R02694
            R03332 R03435 R03755 R03756 R03838 R04472 R04511 R05333
            R06867 R07635 R08969 R09072
PATHWAY     ko00561  Glycerolipid metabolism
            ko00562  Inositol phosphate metabolism
            ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
            ko04730  Long-term depression
ENZYME      2.3.1.20        2.3.1.22        2.3.1.73        2.3.1.158
            2.4.1.46        2.4.1.157       2.4.1.184       2.7.1.107
            2.7.8.1         2.7.8.2         2.7.8.20        2.7.8.27
            3.1.1.3         3.1.3.4         3.1.4.3         3.1.4.11
            4.6.1.13        4.6.1.14
DBLINKS     PubChem: 3914
            ChEBI: 17815
            LIPIDMAPS: LMGL02010000
ATOM        12
            1   C1c C    25.3981  -16.5616
            2   C1b C    25.3922  -15.1132
            3   O7a O    23.9615  -16.5556
            4   C1b C    25.3922  -17.9980
            5   O7a O    26.8289  -15.1132
            6   C7a C    22.9337  -16.5616
            7   O1a O    26.8289  -17.9980
            8   C7a C    28.2772  -15.1132
            9   O6a O    22.9454  -15.1540
            10  R   R    21.4913  -16.5616
            11  O6a O    28.2713  -13.6766
            12  R   R    29.7196  -15.1132
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 2
            9     6  10 1
            10    8  11 2
            11    8  12 1
///
ENTRY       C00642                      Compound
NAME        4-Hydroxyphenylacetate;
            4-Hydroxyphenylacetic acid
FORMULA     C8H8O3
MASS        152.0473
REACTION    R00042 R02514 R02516 R02695 R02697 R02698 R02699 R06790
            R07312 R08971
PATHWAY     ko00350  Tyrosine metabolism
            ko00360  Phenylalanine metabolism
ENZYME      1.2.1.5         1.2.1.29        1.2.1.53        1.2.3.13
            1.14.13.3       1.14.13.18      4.1.1.83        6.2.1.-
DBLINKS     CAS: 156-38-7
            PubChem: 3915
            ChEBI: 18101
            PDB-CCD: 4HP
            3DMET: B00153
            NIKKAJI: J5.873D
ATOM        11
            1   C8y C    24.5293  -22.5290
            2   C8x C    25.7529  -21.8297
            3   C8x C    24.5234  -23.9275
            4   C1b C    23.3288  -21.8181
            5   C8x C    26.9592  -22.5464
            6   C8x C    25.7296  -24.6325
            7   C6a C    22.1110  -22.5114
            8   C8y C    26.9475  -23.9507
            9   O6a O    20.8990  -21.8005
            10  O6a O    22.0935  -23.9042
            11  O1a O    28.1537  -24.6559
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 2
///
ENTRY       C00643                      Compound
NAME        5-Hydroxy-L-tryptophan;
            Oxitriptan
FORMULA     C11H12N2O3
MASS        220.0848
REMARK      Same as: D07339
REACTION    R01814 R02700 R02701 R02702 R07213
PATHWAY     ko00380  Tryptophan metabolism
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
ENZYME      1.13.11.52      1.14.16.4       2.6.1.27        4.1.1.28
DBLINKS     CAS: 4350-09-8
            PubChem: 3916
            ChEBI: 17780
            KNApSAcK: C00001371
            3DMET: B01298
            NIKKAJI: J4.572A
ATOM        16
            1   C8y C    25.4100  -15.8200
            2   C8y C    25.4100  -17.2200
            3   C8y C    26.7400  -15.4000
            4   C8x C    24.1500  -15.1200
            5   N4x N    26.6700  -17.6400
            6   C8x C    24.1500  -17.9200
            7   C8x C    27.5100  -16.5200
            8   C8y C    22.9600  -15.8200
            9   C8x C    22.9600  -17.2200
            10  O1a O    21.7700  -15.0500
            11  C1b C    27.2300  -14.0700
            12  C1c C    28.5600  -13.7900
            13  N1a N    29.5400  -14.9100
            14  C6a C    28.9800  -12.4600
            15  O6a O    30.3800  -12.1800
            16  O6a O    28.0700  -11.4100
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     6   9 2
            9     8  10 1
            10    5   7 1
            11    8   9 1
            12    3  11 1
            13   11  12 1
            14   12  13 1 #Up
            15   12  14 1
            16   14  15 1
            17   14  16 2
///
ENTRY       C00644                      Compound
NAME        D-Mannitol 1-phosphate
FORMULA     C6H15O9P
MASS        262.0454
REACTION    R00758 R01817 R02167 R02703 R02704
PATHWAY     ko00051  Fructose and mannose metabolism
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.1.1.17        1.1.1.224       2.7.1.69        3.1.3.22
DBLINKS     CAS: 15806-48-1
            PubChem: 3917
            ChEBI: 16298
            KNApSAcK: C00019638
            3DMET: B04709
            NIKKAJI: J923.291E
ATOM        16
            1   C1b C    20.4400   -9.1000
            2   C1c C    20.4400  -10.5000
            3   C1c C    20.4400  -11.9000
            4   C1c C    20.4400  -13.3000
            5   C1c C    20.4400  -14.7000
            6   C1b C    20.4400  -16.1000
            7   O1a O    21.6524  -16.8000
            8   O1a O    21.8400  -14.7000
            9   O1a O    21.8400  -13.3000
            10  O1a O    19.0400  -11.9000
            11  O1a O    19.0400  -10.5000
            12  O2b O    21.6524   -8.4000
            13  P1b P    23.0524   -8.4000
            14  O1c O    24.4524   -8.4000
            15  O1c O    23.0524   -7.0000
            16  O1c O    23.0524   -9.7998
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     5   8 1
            8     4   9 1
            9     3  10 1
            10    2  11 1
            11    1  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
///
ENTRY       C00645                      Compound
NAME        N-Acetyl-D-mannosamine;
            2-Acetamido-2-deoxy-D-mannose
FORMULA     C8H15NO6
MASS        221.0899
REMARK
REACTION    R00414 R01207 R01804 R01811 R02705 R02706 R02707
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.5.1.56        2.7.1.60        3.1.3.-         3.2.1.-
            4.1.3.3         5.1.3.8         5.1.3.14
DBLINKS     CAS: 3615-17-6
            PubChem: 3918
            ChEBI: 17122
            KNApSAcK: C00019583
            3DMET: B04710
            NIKKAJI: J149.444I
ATOM        15
            1   C1y C    27.9766  -17.8733
            2   C1y C    26.7984  -18.5559
            3   C1y C    27.9766  -16.5200
            4   C1y C    25.6375  -17.8733
            5   O1a O    26.8041  -19.9033
            6   O2x O    26.7984  -15.8375
            7   O1a O    29.1551  -15.8375
            8   C1y C    25.6375  -16.5200
            9   O1a O    24.4708  -18.5559
            10  C1b C    24.4708  -15.8375
            11  O1a O    23.4384  -16.7242
            12  N1b N    29.1966  -18.5767
            13  C5a C    30.4024  -17.8500
            14  C1a C    31.6149  -18.5500
            15  O5a O    30.4024  -16.7300
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1 #Either
            7     4   8 1
            8     4   9 1 #Down
            9     8  10 1 #Up
            10   10  11 1
            11    6   8 1
            12    1  12 1 #Up
            13   12  13 1
            14   13  14 1
            15   13  15 2
///
ENTRY       C00647                      Compound
NAME        Pyridoxamine phosphate;
            Pyridoxamine 5-phosphate;
            Pyridoxamine 5'-phosphate
FORMULA     C8H13N2O5P
MASS        248.0562
REACTION    R00277 R01147 R01580 R02493 R02494 R06631 R06634
PATHWAY     ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.5         2.6.1.54        2.7.1.35        3.1.3.74
DBLINKS     CAS: 529-96-4
            PubChem: 3919
            ChEBI: 18335
            KNApSAcK: C00007506
            PDB-CCD: PMP
            3DMET: B00154
            NIKKAJI: J11.364F
ATOM        16
            1   C8y C    21.3541  -16.5137
            2   C8y C    20.1356  -15.8208
            3   C8x C    21.3541  -17.9248
            4   C1b C    22.5664  -15.8145
            5   C8y C    18.9232  -16.5137
            6   C1b C    20.1291  -14.4225
            7   N5x N    20.1356  -18.6366
            8   O2b O    23.7788  -16.5072
            9   C8y C    18.9232  -17.9248
            10  O1a O    17.7174  -15.8208
            11  N1a N    21.3350  -13.7233
            12  P1b P    25.1957  -16.5263
            13  C1a C    17.7809  -18.6175
            14  O1c O    26.5753  -16.5137
            15  O1c O    25.2279  -18.0519
            16  O1c O    25.2279  -14.9818
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    7   9 2
///
ENTRY       C00648                      Compound
NAME        Thiol-blocking reagent
ENZYME      3.4.16.5 (I)    3.4.16.6 (I)    3.4.17.13 (I)   3.4.19.3 (I)
DBLINKS     PubChem: 3920
///
ENTRY       C00650                      Compound
NAME        4-Hydroxymandelonitrile
FORMULA     C8H7NO2
MASS        149.0477
REACTION    R02708 R02709 R04306
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      1.14.13.42      1.14.13.-       2.4.1.178
DBLINKS     PubChem: 3921
            ChEBI: 18115
            3DMET: B04711
            NIKKAJI: J30.668A
ATOM        11
            1   C8x C    20.5800  -21.4200
            2   C8x C    20.5800  -22.8200
            3   C8y C    21.7924  -23.5200
            4   C8x C    23.0049  -22.8200
            5   C8x C    23.0049  -21.4200
            6   C8y C    21.7924  -20.7200
            7   C1c C    21.7924  -19.3202
            8   O1a O    20.5632  -18.6104
            9   C3b C    22.9880  -18.6298
            10  N3a N    24.2004  -17.9298
            11  O1a O    21.7924  -24.9198
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 3
            11    3  11 1
///
ENTRY       C00651                      Compound
NAME        4-Methylene-L-glutamate
FORMULA     C6H9NO4
MASS        159.0532
REACTION    R02711 R02712 R02713
PATHWAY     ko00660  C5-Branched dibasic acid metabolism
ENZYME      3.5.1.67        6.3.1.7
DBLINKS     PubChem: 3922
            ChEBI: 48031
            3DMET: B01299
            NIKKAJI: J479.213K
ATOM        11
            1   O6a O    13.7200  -21.7000
            2   C6a C    14.9324  -21.0000
            3   C1c C    16.1449  -21.7000
            4   C1b C    17.3573  -21.0000
            5   C2c C    18.5697  -21.7000
            6   C6a C    19.7822  -21.0000
            7   O6a O    20.9946  -21.7000
            8   O6a O    14.9324  -19.6002
            9   O6a O    19.7822  -19.6003
            10  C2a C    18.5697  -23.0999
            11  N1a N    16.1449  -23.0998
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     6   9 2
            9     5  10 2
            10    3  11 1 #Down
///
ENTRY       C00652                      Compound
NAME        D-Arabinono-1,4-lactone
FORMULA     C5H8O5
MASS        148.0372
REACTION    R01574 R01575 R02714 R02715
ENZYME      1.1.1.116       1.1.1.117       1.1.3.37        3.1.1.30
DBLINKS     CAS: 2782-09-4
            PubChem: 3923
            ChEBI: 16292
            NIKKAJI: J36.203D
ATOM        10
            1   C1y C    26.9523  -17.7632
            2   C1y C    27.3731  -19.0981
            3   O7x O    28.0734  -16.9496
            4   C1b C    25.6160  -17.3236
            5   C1y C    28.7795  -19.0981
            6   O1a O    26.5418  -20.2321
            7   C7x C    29.2133  -17.7632
            8   O1a O    24.5779  -18.2554
            9   O1a O    29.6048  -20.2321
            10  O6a O    30.5365  -17.3236
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Up
            9     7  10 2
            10    5   7 1
///
ENTRY       C00653                      Compound
NAME        Poly(ribitol phosphate);
            Poly-1,5-ribitol phosphate;
            (Ribitol phosphate)n;
            (Ribitol phosphate)n+1
FORMULA     (C5H11O7P)n
REMARK      Same as: G10558
REACTION    R02716 R02717 R02718 R04083
ENZYME      2.4.1.53        2.4.1.70        2.7.8.14        6.1.1.13
DBLINKS     PubChem: 3924
            ChEBI: 16051
ATOM        15
            1   C1c C    28.5703  -23.4330
            2   C1c C    29.8559  -22.4119
            3   C1c C    27.2007  -22.6119
            4   O1a O    28.6160  -25.1467
            5   C1b C    31.2778  -23.3615
            6   O1a O    29.8753  -20.8196
            7   C1a C    25.8632  -23.5044
            8   O1a O    27.2265  -20.9480
            9   O2b O    32.6086  -22.4690
            10  Z   *    23.2339  -21.9263
            11  P1b P    34.1668  -22.4620
            12  O1c O    35.7313  -22.4620
            13  O1c O    34.1601  -20.7409
            14  O1c O    34.1668  -24.1755
            15  Z   *    38.8410  -23.6400
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
BRACKET     1    24.5700  -23.5200   24.5700  -21.6300
            1    37.2400  -21.9800   37.2400  -23.8700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C00655                      Compound
NAME        Xanthosine 5'-phosphate;
            Xanthylic acid;
            XMP;
            (9-D-Ribosylxanthine)-5'-phosphate
FORMULA     C10H13N4O9P
MASS        364.042
REMARK
REACTION    R01130 R01230 R01231 R02142 R02719 R02720 R02805
PATHWAY     ko00230  Purine metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.205       2.4.2.8         2.4.2.22        3.1.3.5
            3.6.1.17        3.6.1.19        6.3.4.1         6.3.5.2
DBLINKS     CAS: 523-98-8
            PubChem: 3925
            ChEBI: 15652
            KNApSAcK: C00007396
            PDB-CCD: XMP
            3DMET: B01300
            NIKKAJI: J29.066A
ATOM        24
            1   C8y C    30.0783  -17.1450
            2   N4y N    31.3777  -17.5553
            3   C8y C    30.0783  -15.7773
            4   N4x N    28.8207  -17.8351
            5   C1y C    30.1575  -20.3847
            6   C8x C    32.1734  -16.4675
            7   N5x N    31.3777  -15.3545
            8   C8y C    28.8909  -15.0998
            9   C8y C    27.7220  -17.1450
            10  O2x O    29.0571  -19.5951
            11  C1y C    29.7409  -21.6777
            12  N4x N    27.7220  -15.7773
            13  O5x O    28.8909  -13.8909
            14  O5x O    26.5471  -17.8166
            15  C1y C    27.9692  -20.3847
            16  C1y C    28.3795  -21.6777
            17  O1a O    30.5367  -22.7719
            18  C1b C    26.6822  -19.9619
            19  O1a O    27.5837  -22.7656
            20  O2b O    25.6751  -20.8634
            21  P1b P    24.3260  -20.9272
            22  O1c O    22.9707  -20.9272
            23  O1c O    24.3260  -19.5079
            24  O1c O    24.3198  -22.2826
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   15  18 1 #Up
            18   16  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24    6   7 2
            25    9  12 1
            26   15  16 1
///
ENTRY       C00657                      Compound
NAME        Amylaceous polysaccharide
DBLINKS     PubChem: 3926
///
ENTRY       C00658                      Compound
NAME        trans-2,3-Dehydroacyl-CoA;
            trans-2-Enoyl-CoA;
            trans-2,3-Didehydroacyl-CoA;
            trans-Didehydroacyl-CoA
FORMULA     C24H37N7O17P3SR
REACTION    R00384 R00388 R02685 R04319 R07162
ENZYME      1.3.1.34        1.3.1.38        1.3.1.44        1.3.3.6
            4.2.1.17        4.2.1.74
DBLINKS     PubChem: 3927
            ChEBI: 50998
ATOM        53
            1   N4y N     0.8552    2.7379
            2   C1y C     0.5448    1.4345
            3   C8y C    -0.4552    2.7379
            4   C8x C     0.8586    3.4966
            5   C1y C     0.3172    0.7276
            6   O2x O    -0.0759    1.8828
            7   C8y C    -0.4552    3.4966
            8   N5x N    -1.1138    2.3517
            9   N5x N     0.2000    3.8759
            10  C1y C    -0.4483    0.7276
            11  O1a O     0.7586    0.1241
            12  C1y C    -0.6862    1.4448
            13  C8y C    -1.1138    3.8690
            14  C8x C    -1.7621    2.7379
            15  O2b O    -0.8310    0.1931
            16  C1b C    -1.3897    1.6655
            17  N5x N    -1.7621    3.4966
            18  N1a N    -1.1138    4.6207
            19  P1b P    -1.6310    0.1966
            20  O2b O    -2.4138    1.1793
            21  O1c O    -1.5724    0.9103
            22  O1c O    -2.3621    0.1793
            23  O1c O    -1.6345   -0.5586
            24  P1b P    -3.6103    1.1655
            25  O2c O    -3.6103   -0.4207
            26  O1c O    -3.6034    1.9241
            27  O1c O    -4.3655    1.1793
            28  P1b P    -3.6069   -1.9483
            29  O2b O    -2.8241   -1.9345
            30  O1c O    -3.6207   -2.8379
            31  O1c O    -4.3586   -1.9379
            32  C1b C    -2.1793   -1.5621
            33  C1d C    -1.5276   -1.9345
            34  C1c C    -0.8793   -1.5621
            35  C1a C    -1.5379   -2.6034
            36  C1a C    -1.5448   -1.1621
            37  C5a C    -0.2310   -1.9345
            38  O1a O    -0.8793   -0.8103
            39  N1b N     0.4207   -1.5621
            40  O5a O    -0.2310   -2.6862
            41  C1b C     1.0690   -1.9345
            42  C1b C     1.7172   -1.5586
            43  C5a C     2.3690   -1.9345
            44  N1b N     3.0172   -1.5586
            45  O5a O     2.3690   -2.6862
            46  C1b C     3.6690   -1.9345
            47  C1b C     4.3172   -1.5586
            48  S2a S     4.9655   -1.9345
            49  C5a C     5.6172   -1.5586
            50  C2b C     6.2655   -1.9345
            51  O5a O     5.6172   -0.8103
            52  C2b C     6.9138   -1.5586
            53  R   R     7.5655   -1.9345
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1
///
ENTRY       C00659                      Compound
NAME        2-Aceto-2-hydroxybutanoate
FORMULA     C6H10O4
MASS        146.0579
DBLINKS     PubChem: 3928
            NIKKAJI: J641.585G
ATOM        10
            1   C1d C    22.1652  -16.1533
            2   C5a C    21.0019  -16.8339
            3   C6a C    23.3285  -16.8216
            4   C1b C    22.1652  -14.8045
            5   O1a O    23.5760  -14.9900
            6   C1a C    19.8325  -16.1657
            7   O5a O    21.0143  -18.3167
            8   O6a O    23.3223  -18.3106
            9   O6a O    24.4218  -16.2172
            10  C1a C    20.9958  -14.1300
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
///
ENTRY       C00660                      Compound
NAME        D-Glucose 1,6-bisphosphate;
            D-Glucose 1,6-biphosphate
FORMULA     C6H14O12P2
MASS        339.996
REACTION    R00016
ENZYME      2.7.1.41        5.4.2.8 (C)
DBLINKS     CAS: 10139-18-1
            PubChem: 3929
            ChEBI: 17680
            PDB-CCD: G16
            NIKKAJI: J40.064E
ATOM        20
            1   P1b P    31.7037  -17.7527
            2   O2b O    30.3265  -17.7591
            3   O1c O    31.7037  -16.3690
            4   O1c O    33.0812  -17.7464
            5   O1c O    31.7037  -19.1301
            6   C1y C    29.1330  -18.4573
            7   C1y C    29.1458  -19.8346
            8   O2x O    27.9207  -17.7781
            9   C1y C    27.9462  -20.5393
            10  O1a O    30.3519  -20.5202
            11  C1y C    26.7336  -18.4763
            12  C1y C    26.7464  -19.8537
            13  O1a O    27.9588  -22.0560
            14  C1b C    25.3056  -17.7083
            15  O1a O    25.5721  -20.5646
            16  O2b O    24.7661  -16.4387
            17  P1b P    23.3759  -16.4387
            18  O1c O    21.9984  -16.4325
            19  O1c O    23.3632  -17.8224
            20  O1c O    23.3632  -15.0612
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   11  14 1 #Up
            14   12  15 1 #Down
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   11  12 1
///
ENTRY       C00661                      Compound
NAME        DL-Glyceraldehyde 3-phosphate;
            Glyceraldehyde 3-phosphate
FORMULA     C3H7O6P
MASS        169.998
COMMENT     The name "glyceraldehyde 3-phosphate" usually means D-glyceraldehyde
            3-phosphate (see [CPD:C00118])
DBLINKS     CAS: 591-59-3
            PubChem: 3930
            ChEBI: 17138
            KNApSAcK: C00007285
            NIKKAJI: J476.203G
ATOM        10
            1   O2b O    15.4924  -19.5300
            2   C1b C    16.7049  -18.8300
            3   C1c C    17.9173  -19.5300
            4   C4a C    19.1297  -18.8300
            5   O4a O    19.1297  -17.4301
            6   O1a O    17.9173  -20.9300
            7   P1b P    14.0924  -19.5300
            8   O1c O    12.6924  -19.5300
            9   O1c O    14.0924  -18.1300
            10  O1c O    14.0924  -20.9300
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     3   6 1
            6     1   7 1
            7     7   8 1
            8     7   9 2
            9     7  10 1
///
ENTRY       C00662                      Compound
NAME        Reduced adrenal ferredoxin;
            Reduced adrenodoxin
REACTION    R01454 R02723 R02724 R02725 R02726 R03262 R03263 R03933
            R04676 R04854 R04855 R08949
ENZYME      1.14.15.4       1.14.15.5       1.14.15.6
DBLINKS     PubChem: 3931
            ChEBI: 16906
///
ENTRY       C00663                      Compound
NAME        beta-D-Glucose 1-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R01555 R02727 R02728 R05767 R06040 R06044 R06053 R07264
PATHWAY     ko00500  Starch and sucrose metabolism
ENZYME      2.4.1.8         2.4.1.64        2.4.1.216       2.4.1.230
            5.4.2.6
DBLINKS     PubChem: 3932
            ChEBI: 16218
            3DMET: B01301
            NIKKAJI: J351.176F
ATOM        16
            1   C1y C    22.5128  -15.4642
            2   O2x O    21.2828  -14.7687
            3   C1y C    22.5128  -16.8617
            4   O2b O    23.7235  -14.6987
            5   C1y C    20.0720  -15.4642
            6   C1y C    21.2828  -17.5635
            7   O1a O    23.7235  -17.5635
            8   P1b P    25.1274  -14.6987
            9   C1y C    20.0720  -16.8617
            10  C1b C    18.8678  -14.7687
            11  O1a O    21.2893  -18.9674
            12  O1c O    26.5249  -14.6987
            13  O1c O    25.1274  -13.2246
            14  O1c O    25.1274  -16.0960
            15  O1a O    18.8678  -17.5635
            16  O1a O    17.8053  -15.6702
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16    6   9 1
///
ENTRY       C00664                      Compound
NAME        5-Formiminotetrahydrofolate;
            5-Formimidoyltetrahydrofolate
FORMULA     C20H24N8O6
MASS        472.1819
REACTION    R02287 R02302 R02729
PATHWAY     ko00670  One carbon pool by folate
            ko01100  Metabolic pathways
ENZYME      2.1.2.4         2.1.2.5         4.3.1.4
DBLINKS     PubChem: 3933
            ChEBI: 15639
            3DMET: B04712
            NIKKAJI: J2.729.864H
ATOM        34
            1   C8y C    10.9747  -16.8818
            2   N1y N    12.2027  -17.5936
            3   C8y C    10.9747  -15.4636
            4   C8y C     9.7465  -17.5997
            5   C1y C    13.4369  -16.8935
            6   C2b C    12.2027  -19.0643
            7   N1x N    12.1911  -14.7576
            8   N5x N     9.7465  -14.7754
            9   N4x N     8.5360  -16.8818
            10  O5x O     9.7405  -18.9295
            11  C1x C    13.4309  -15.4578
            12  C1b C    14.6710  -17.5997
            13  N2a N    11.1332  -19.7586
            14  C8y C     8.5360  -15.4636
            15  N1b N    15.9041  -16.8935
            16  N1a N     7.3196  -14.7754
            17  C8y C    17.1393  -17.5997
            18  C8x C    17.8454  -16.3010
            19  C8x C    17.8573  -18.8218
            20  C8x C    19.2576  -16.2895
            21  C8x C    19.2576  -18.8160
            22  C8y C    19.9578  -17.5818
            23  C5a C    21.1739  -16.8818
            24  N1b N    22.5904  -17.5878
            25  O5a O    21.1739  -15.7689
            26  C1c C    23.8000  -16.8935
            27  C1b C    25.0163  -17.5936
            28  C6a C    23.8059  -15.6341
            29  C1b C    26.2208  -16.8995
            30  O6a O    25.0222  -14.9399
            31  O6a O    22.6014  -14.9341
            32  C6a C    27.4372  -17.5997
            33  O6a O    28.6535  -16.9053
            34  O6a O    27.4372  -18.9940
BOND        36
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    8  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 2
            34    7  11 1
            35    9  14 1
            36   21  22 1
///
ENTRY       C00665                      Compound
NAME        beta-D-Fructose 2,6-bisphosphate;
            D-Fructose 2,6-bisphosphate
FORMULA     C6H14O12P2
MASS        339.996
REACTION    R00763 R02730 R02731 R02732
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      2.7.1.105       3.1.3.46        3.1.3.54
DBLINKS     PubChem: 3934
            ChEBI: 28602
            KNApSAcK: C00007441
            PDB-CCD: FDP
            3DMET: B01302
            NIKKAJI: J470.690K
ATOM        20
            1   C1z C    23.1767  -16.5136
            2   C1y C    22.7501  -17.8696
            3   O2x O    22.0181  -15.7498
            4   O2b O    24.9716  -17.1947
            5   C1b C    23.6731  -15.4188
            6   C1y C    21.3497  -17.8696
            7   O1a O    23.5713  -19.0726
            8   C1y C    20.9041  -16.5519
            9   P1b P    26.5248  -17.1884
            10  O1a O    24.7806  -15.0369
            11  O1a O    20.5541  -19.0089
            12  C1b C    19.5929  -16.1318
            13  O1c O    27.9061  -17.1884
            14  O1c O    26.5057  -15.8198
            15  O1c O    26.5248  -18.5760
            16  O2b O    18.8737  -15.0623
            17  P1b P    17.4861  -15.0559
            18  O1c O    16.1047  -15.0559
            19  O1c O    17.4798  -16.4372
            20  O1c O    17.4925  -13.6683
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1 #Down
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   12  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20    6   8 1
///
ENTRY       C00666                      Compound
NAME        LL-2,6-Diaminoheptanedioate;
            LL-2,6-Diaminopimelate;
            LL-2,6-Diaminopimelic acid
FORMULA     C7H14N2O4
MASS        190.0954
REACTION    R02733 R02734 R02735 R07613
PATHWAY     ko00300  Lysine biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.6.1.83        3.5.1.18        3.5.1.47        5.1.1.7
DBLINKS     PubChem: 3935
            ChEBI: 16026
            KNApSAcK: C00007596
            3DMET: B01303
            NIKKAJI: J81.742B
ATOM        13
            1   C1c C    29.9357  -18.8708
            2   C6a C    31.1545  -18.1768
            3   C1b C    28.7228  -18.1768
            4   N1a N    29.9357  -20.2760
            5   O6a O    32.3615  -18.8708
            6   O6a O    31.1545  -16.7716
            7   C1b C    27.5100  -18.8708
            8   C1b C    26.2913  -18.1768
            9   C1c C    25.0843  -18.8708
            10  C6a C    23.8655  -18.1768
            11  N1a N    25.0843  -20.2760
            12  O6a O    22.6585  -18.8708
            13  O6a O    23.8655  -16.7716
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 1 #Down
            11   10  12 1
            12   10  13 2
///
ENTRY       C00667                      Compound
NAME        Oxidized adrenal ferredoxin;
            Oxidized adrenodoxin
REACTION    R01454 R02723 R02724 R02725 R02726 R03262 R03263 R03933
            R04676 R04854 R04855 R08949
ENZYME      1.14.15.4       1.14.15.5       1.14.15.6
DBLINKS     PubChem: 3936
///
ENTRY       C00668                      Compound
NAME        alpha-D-Glucose 6-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R00959 R01786 R01788 R02189 R02737 R02738 R02739 R02740
            R03921 R06102 R06226 R09085
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00030  Pentose phosphate pathway
            ko00052  Galactose metabolism
            ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.15        2.7.1.1         2.7.1.2         2.7.1.63
            2.7.1.69        2.7.1.147       3.1.3.9         3.2.1.26
            5.1.3.15        5.3.1.9         5.4.2.2         5.4.2.5
DBLINKS     PubChem: 3937
            ChEBI: 17665
            PDB-CCD: G6P
            3DMET: B01304
            NIKKAJI: J40.066A
ATOM        16
            1   P1b P    19.1737  -15.2287
            2   O2b O    20.5769  -15.2350
            3   O1c O    17.7706  -15.2287
            4   O1c O    19.1737  -13.8319
            5   O1c O    19.1610  -16.6318
            6   C1b C    21.6517  -14.3340
            7   C1y C    22.8489  -15.0291
            8   C1y C    22.8489  -16.4259
            9   O2x O    24.0653  -14.3340
            10  C1y C    24.0653  -17.1339
            11  O1a O    21.6517  -17.1339
            12  C1y C    25.2883  -15.0291
            13  C1y C    25.2883  -16.4259
            14  O1a O    24.0653  -18.5306
            15  O1a O    26.4984  -14.3340
            16  O1a O    26.4984  -17.1339
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Down
            15   13  16 1 #Down
            16   12  13 1
///
ENTRY       C00669                      Compound
NAME        gamma-L-Glutamyl-L-cysteine;
            L-gamma-Glutamylcysteine;
            5-L-Glutamyl-L-cysteine;
            gamma-Glutamylcysteine
FORMULA     C8H14N2O5S
MASS        250.0623
REACTION    R00497 R00894 R02741 R02742 R02743
PATHWAY     ko00480  Glutathione metabolism
            ko01100  Metabolic pathways
ENZYME      1.8.1.13        2.3.2.4         6.3.2.2         6.3.2.3
            6.3.2.23
DBLINKS     CAS: 636-58-8
            PubChem: 3938
            ChEBI: 17515
            KNApSAcK: C00007507
            PDB-CCD: 3GC
            3DMET: B01305
            NIKKAJI: J40.069F
ATOM        16
            1   C6a C    23.1709  -18.5925
            2   C1c C    24.4386  -19.2967
            3   C1b C    25.6358  -18.5925
            4   C1b C    26.9034  -19.2967
            5   C5a C    28.1006  -18.5925
            6   N1b N    29.3683  -19.2967
            7   C1c C    30.5655  -18.5925
            8   C6a C    31.8331  -19.2967
            9   O6a O    33.0303  -18.5925
            10  O5a O    28.1006  -17.3953
            11  N1a N    24.4386  -20.7052
            12  O6a O    21.9737  -19.2967
            13  O6a O    23.1709  -17.1840
            14  O6a O    31.8504  -20.7051
            15  C1b C    30.5482  -17.1841
            16  S1a S    31.7720  -16.4572
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     5  10 2
            10    2  11 1 #Down
            11    1  12 1
            12    1  13 2
            13    8  14 2
            14    7  15 1 #Up
            15   15  16 1
///
ENTRY       C00670                      Compound
NAME        sn-glycero-3-Phosphocholine;
            Glycerophosphocholine
FORMULA     C8H21NO6P
MASS        258.1106
REMARK      Same as: D07349
REACTION    R01030 R01309 R02591 R02744 R02745 R02746 R02747 R07291
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko00565  Ether lipid metabolism
ENZYME      3.1.1.5         3.1.4.2         3.1.4.38        3.1.4.46
            3.3.2.2
DBLINKS     PubChem: 3939
            ChEBI: 16870
            PDB-CCD: CH5
            3DMET: B01306
            NIKKAJI: J247.898F
ATOM        16
            1   P1b P    23.3954  -23.5067
            2   O2b O    23.3718  -22.1038
            3   O2b O    23.4014  -24.9157
            4   O1c O    22.0101  -23.5008
            5   O1c O    24.7690  -23.4949
            6   C1b C    24.0674  -20.8717
            7   C1b C    24.5921  -25.6171
            8   C1c C    23.3660  -19.6454
            9   C1b C    24.5981  -27.0261
            10  C1b C    24.0616  -18.4133
            11  O1a O    21.9747  -19.6514
            12  N1d N    25.8006  -27.7276 #+
            13  O1a O    23.3542  -17.1872
            14  C1a C    25.8066  -29.1424
            15  C1a C    26.9915  -27.0202
            16  C1a C    24.8280  -28.7297
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 1
///
ENTRY       C00671                      Compound
NAME        (S)-3-Methyl-2-oxopentanoic acid;
            (S)-3-Methyl-2-oxopentanoate;
            (3S)-3-Methyl-2-oxopentanoic acid;
            (3S)-3-Methyl-2-oxopentanoate
FORMULA     C6H10O3
MASS        130.063
REMARK
REACTION    R02196 R02197 R02199 R02200 R03171 R03894 R04225 R05070
            R07603 R08567
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko00290  Valine, leucine and isoleucine biosynthesis
            ko00966  Glucosinolate biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.25        1.2.4.4         1.2.7.7         1.4.1.9
            1.4.3.2         2.6.1.32        2.6.1.42        4.1.1.72
            4.2.1.9
DBLINKS     PubChem: 3940
            ChEBI: 15614
            LIPIDMAPS: LMFA01020275
            3DMET: B01307
            NIKKAJI: J264.814H
ATOM        9
            1   C5a C    28.1304  -18.8852
            2   C1c C    26.9115  -18.1795
            3   C6a C    29.3428  -18.1795
            4   O5a O    28.1239  -20.2836
            5   C1b C    25.6926  -18.8852
            6   C1a C    26.9052  -16.7874
            7   O6a O    30.5488  -18.8852
            8   O6a O    29.3364  -16.7746
            9   C1a C    24.4868  -18.1987
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
///
ENTRY       C00672                      Compound
NAME        2-Deoxy-D-ribose 1-phosphate;
            2-Deoxy-alpha-D-ribose 1-phosphate
FORMULA     C5H11O7P
MASS        214.0242
REACTION    R01570 R01969 R02484 R02557 R02748 R02749 R08230
PATHWAY     ko00030  Pentose phosphate pathway
            ko00240  Pyrimidine metabolism
ENZYME      2.4.2.1         2.4.2.4         2.4.2.23        5.4.2.7
DBLINKS     CAS: 17210-42-3
            PubChem: 3941
            ChEBI: 28542
            3DMET: B04713
            NIKKAJI: J1.011.725I
ATOM        13
            1   C1y C    27.0474  -21.0763
            2   O2x O    25.9085  -20.2659
            3   C1x C    26.6162  -22.4210
            4   O2b O    28.3790  -20.6390
            5   C1y C    24.7827  -21.0763
            6   C1y C    25.2072  -22.4210
            7   P1b P    29.7751  -20.6390
            8   C1b C    23.4573  -20.6390
            9   O1a O    24.3838  -23.5470
            10  O1c O    31.1712  -20.6390
            11  O1c O    29.7688  -19.2363
            12  O1c O    29.7688  -22.0350
            13  O1a O    23.1677  -19.2686
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1 #Up
            8     6   9 1 #Down
            9     7  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    5   6 1
///
ENTRY       C00673                      Compound
NAME        2-Deoxy-D-ribose 5-phosphate
FORMULA     C5H11O7P
MASS        214.0242
REACTION    R01066 R02749 R02750
PATHWAY     ko00030  Pentose phosphate pathway
ENZYME      2.7.1.15        4.1.2.4         5.4.2.7
DBLINKS     PubChem: 3942
            ChEBI: 16132
            3DMET: B04714
            NIKKAJI: J993.340I
ATOM        13
            1   P1b P    19.5425  -14.7937
            2   O2b O    20.9510  -14.7937
            3   O1c O    18.1468  -14.7937
            4   O1c O    19.5488  -13.3915
            5   O1c O    19.5361  -16.1892
            6   C1b C    21.2340  -16.1637
            7   C1y C    22.5653  -16.6008
            8   C1y C    22.9898  -17.9387
            9   O2x O    23.6843  -15.7841
            10  C1x C    24.3918  -17.9387
            11  O1a O    22.1602  -19.0641
            12  C1y C    24.8291  -16.6008
            13  O1a O    26.3639  -16.1637
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   12  13 1 #Either
            13   10  12 1
///
ENTRY       C00674                      Compound
NAME        5alpha-Androstane-3,17-dione;
            Androstanedione
FORMULA     C19H28O2
MASS        288.2089
REMARK
REACTION    R01834 R02476 R02477
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50        1.1.1.209       1.1.1.213       1.3.99.5
DBLINKS     CAS: 846-46-8
            PubChem: 3943
            ChEBI: 15994
            LIPIDMAPS: LMST02020055
            PDB-CCD: 5SD
            3DMET: B04715
            NIKKAJI: J38.549B
ATOM        21
            1   C1y C    23.2278  -16.7832
            2   C1y C    22.0504  -16.1086
            3   C1y C    24.4114  -16.0964
            4   C1x C    23.2401  -18.1445
            5   C1z C    20.8791  -16.7894
            6   C1x C    22.0383  -14.7412
            7   C1z C    24.4176  -14.7290
            8   C1x C    26.7786  -16.1026
            9   C1x C    22.0566  -18.8193
            10  C1y C    20.8791  -18.1385
            11  C1x C    19.7079  -16.1271
            12  C1a C    20.8731  -15.5077
            13  C1x C    23.2218  -14.0482
            14  C5x C    25.6011  -14.0420
            15  C1a C    24.4114  -13.3920
            16  C1x C    26.7786  -14.7350
            17  C1x C    19.7079  -18.8193
            18  C1x C    18.5550  -16.7894
            19  O5x O    25.6073  -12.7114
            20  C5x C    18.5550  -18.1385
            21  O5x O    17.3960  -18.8008
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 2
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
///
ENTRY       C00675                      Compound
NAME        Deoxynucleoside 3'-phosphate
FORMULA     C5H10O6PR
REACTION    R02751
ENZYME      3.1.3.34
DBLINKS     PubChem: 3944
ATOM        13
            1   C1y C    27.0436  -18.1881
            2   C1y C    26.6227  -16.8437
            3   C1x C    28.4523  -18.1881
            4   O2b O    26.2251  -19.3105
            5   O2x O    27.7450  -16.0312
            6   C1b C    25.3016  -16.4111
            7   C1y C    28.8849  -16.8437
            8   P1b P    26.2194  -20.7075
            9   O1a O    25.0094  -15.0433
            10  R   R    30.2176  -16.4111
            11  O1c O    24.8105  -20.7075
            12  O1c O    26.2777  -22.1104
            13  O1c O    27.6164  -20.7075
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13    5   7 1
///
ENTRY       C00676                      Compound
NAME        Deoxynucleoside 5'-phosphate;
            2'-Deoxynucleoside 5'-phosphate;
            2'-Deoxynucleoside 5'-monophosphate
FORMULA     C5H10O6PR
REACTION    R02934 R05304 R05806 R07341
ENZYME      2.7.1.77        2.7.1.145
DBLINKS     PubChem: 3945
            ChEBI: 18241
ATOM        13
            1   P1b P    24.9320  -17.1702
            2   O2b O    26.3410  -17.1702
            3   O1c O    23.5405  -17.1702
            4   O1c O    24.9378  -15.7729
            5   O1c O    24.9261  -18.5675
            6   C1b C    26.6275  -18.5442
            7   C1y C    27.9546  -18.9768
            8   C1y C    28.3816  -20.3215
            9   O2x O    29.0715  -18.1641
            10  C1x C    29.7788  -20.3215
            11  O1a O    27.5453  -21.4441
            12  C1y C    30.2233  -18.9768
            13  R   R    31.5446  -18.5442
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   12  13 1 #Up
            13   10  12 1
///
ENTRY       C00677                      Compound
NAME        Deoxynucleoside triphosphate
FORMULA     C5H12O12P3R
REACTION    R00379
ENZYME      2.7.7.7         2.7.7.31        2.7.7.49
DBLINKS     PubChem: 3946
ATOM        21
            1   C1y C    30.7565  -18.9435
            2   O2x O    31.8797  -18.1305
            3   C1y C    31.1777  -20.2889
            4   C1b C    29.4286  -18.5106
            5   C1y C    33.0203  -18.9435
            6   C1x C    32.5874  -20.2889
            7   O1a O    30.3470  -21.4119
            8   O2b O    29.1361  -17.1418
            9   R   R    34.3480  -18.5047
            10  P1b P    27.7382  -17.1361
            11  O2c O    26.3342  -17.1361
            12  O1c O    27.7382  -15.7379
            13  O1c O    27.7322  -18.5340
            14  P1b P    24.9363  -17.1361
            15  O2c O    23.5324  -17.1361
            16  O1c O    24.9363  -15.7379
            17  O1c O    24.9363  -18.5340
            18  P1b P    22.1402  -17.1361
            19  O1c O    20.7362  -17.1361
            20  O1c O    22.1402  -15.7379
            21  O1c O    22.1402  -18.5340
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Up
            9     8  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    5   6 1
///
ENTRY       C00678                      Compound
NAME        Lipid-linked oligosaccharide
DBLINKS     PubChem: 3947
///
ENTRY       C00679                      Compound
NAME        5-Dehydro-4-deoxy-D-glucarate
FORMULA     C6H8O7
MASS        192.027
REACTION    R02279 R02752 R02754 R05608
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko01100  Metabolic pathways
ENZYME      4.1.2.20        4.2.1.40        4.2.1.41        4.2.1.42
DBLINKS     PubChem: 3948
            ChEBI: 42819
            PDB-CCD: GLR
            3DMET: B01308
            NIKKAJI: J913.057H
ATOM        13
            1   O6a O    23.3261  -18.9177
            2   C6a C    24.5385  -18.2199
            3   C1c C    25.7508  -18.9177
            4   C1c C    26.9633  -18.2199
            5   C1b C    28.1757  -18.9177
            6   C5a C    29.3811  -18.2199
            7   C6a C    30.5934  -18.9177
            8   O6a O    31.8058  -18.2199
            9   O6a O    24.5385  -16.8171
            10  O5a O    29.3811  -16.8171
            11  O6a O    30.5934  -20.3205
            12  O1a O    25.7508  -20.3205
            13  O1a O    26.9633  -16.8171
BOND        12
            1     6   7 1
            2     3   4 1
            3     7   8 1
            4     2   9 2
            5     4   5 1
            6     6  10 2
            7     2   3 1
            8     7  11 2
            9     5   6 1
            10    3  12 1 #Up
            11    1   2 1
            12    4  13 1 #Up
///
ENTRY       C00680                      Compound
NAME        meso-2,6-Diaminoheptanedioate;
            meso-2,6-Diaminopimelate;
            meso-2,6-Diaminopimelic acid;
            meso-Diaminoheptanedioate
FORMULA     C7H14N2O4
MASS        190.0954
REACTION    R00451 R02735 R02755 R02788
PATHWAY     ko00300  Lysine biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.4.1.16        4.1.1.20        5.1.1.7         6.3.2.13
DBLINKS     PubChem: 3949
            ChEBI: 16488 30308
            KNApSAcK: C00007595
            PDB-CCD: API
            3DMET: B01309
            NIKKAJI: J407.120D
ATOM        13
            1   C1c C    29.9357  -18.8708
            2   C6a C    31.1545  -18.1768
            3   C1b C    28.7228  -18.1768
            4   N1a N    29.9357  -20.2760
            5   O6a O    32.3615  -18.8708
            6   O6a O    31.1545  -16.7716
            7   C1b C    27.5100  -18.8708
            8   C1b C    26.2913  -18.1768
            9   C1c C    25.0843  -18.8708
            10  C6a C    23.8655  -18.1768
            11  N1a N    25.0843  -20.2760
            12  O6a O    22.6585  -18.8708
            13  O6a O    23.8655  -16.7716
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 1 #Down
            11   10  12 1
            12   10  13 2
///
ENTRY       C00681                      Compound
NAME        1-Acyl-sn-glycerol 3-phosphate;
            2-Lysophosphatidate;
            Lysophosphatidate;
            Lysophosphatidic acid
FORMULA     C4H8O7PR
REMARK
REACTION    R00851 R02241 R02617 R02756 R02757 R02760
PATHWAY     ko00561  Glycerolipid metabolism
            ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
            ko04540  Gap junction
ENZYME      1.1.1.101       2.3.1.15        2.3.1.51        2.7.1.94
DBLINKS     PubChem: 3950
            ChEBI: 16975
            LIPIDMAPS: LMGP10050000
ATOM        13
            1   R   R    16.9400  -21.0700
            2   C7a C    18.1524  -21.7700
            3   O7a O    19.3649  -21.0700
            4   C1b C    20.5773  -21.7700
            5   C1c C    21.7897  -21.0700
            6   C1b C    23.0022  -21.7700
            7   O2b O    24.2146  -21.0700
            8   P1b P    25.6146  -21.0700
            9   O1c O    27.0146  -21.0700
            10  O1c O    25.6146  -19.6700
            11  O1c O    25.6146  -22.4700
            12  O6a O    18.1524  -23.1700
            13  O1a O    21.7897  -19.6700
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10    8  11 2
            11    2  12 2
            12    5  13 1 #Up
///
ENTRY       C00682                      Compound
NAME        2-Hydroxymuconate semialdehyde;
            2-Hydroxymuconic semialdehyde
FORMULA     C6H6O4
MASS        142.0266
REACTION    R00816 R02604 R02762 R02763 R05504
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00627  1,4-Dichlorobenzene degradation
            ko00629  Carbazole degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.32        1.13.11.2       1.97.1.-        3.7.1.9
DBLINKS     CAS: 3270-98-2
            PubChem: 3951
            ChEBI: 17236
            3DMET: B00155
ATOM        10
            1   O4a O    23.9091  -20.6401
            2   C4a C    25.1195  -19.9435
            3   C2b C    26.3296  -20.6401
            4   C2b C    27.5400  -19.9365
            5   C2b C    27.5329  -18.5362
            6   C2c C    28.7432  -17.8256
            7   C6a C    29.9535  -18.5291
            8   O1a O    28.7402  -16.4253
            9   O6a O    29.9464  -19.9295
            10  O6a O    31.1693  -17.8293
BOND        9
            1     2   3 1
            2     5   6 2
            3     1   2 2
            4     6   7 1
            5     3   4 2
            6     6   8 1
            7     7   9 1
            8     4   5 1
            9     7  10 2
///
ENTRY       C00683                      Compound
NAME        (S)-Methylmalonyl-CoA;
            (S)-Methylmalonyl-coenzyme A;
            (2S)-Methylmalonyl-CoA;
            D-Methylmalonyl-CoA
FORMULA     C25H40N7O19P3S
MASS        867.1313
REACTION    R00923 R00930 R01859 R02764 R02765 R08649
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko00640  Propanoate metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.3.1         2.3.1.94        3.1.2.17        4.1.1.41
            5.1.99.1        6.4.1.3
DBLINKS     PubChem: 3952
            ChEBI: 15466
            3DMET: B04716
            NIKKAJI: J921.435F
ATOM        55
            1   N4y N     0.3103    2.2345
            2   C1y C    -0.3897    2.0448
            3   C8y C     0.8793    1.7828
            4   C8x C     0.5690    2.9138
            5   C1y C    -0.6069    1.3724
            6   O2x O    -0.9793    2.4759
            7   C8y C     1.4897    2.1793
            8   N5x N     0.9207    1.0586
            9   N5x N     1.2966    2.8793
            10  C1y C    -1.3414    1.3724
            11  O1a O    -0.1793    0.7897
            12  C1y C    -1.5655    2.0552
            13  C8y C     2.1379    1.8552
            14  C8x C     1.5724    0.7310
            15  O2b O    -1.7035    0.8586
            16  C1b C    -2.2414    2.2724
            17  N5x N     2.1793    1.1310
            18  N1a N     2.7655    2.2207
            19  P1b P    -2.4690    0.8621
            20  O2b O    -3.2207    1.8035
            21  O1c O    -3.1724    0.8448
            22  O1c O    -2.4759    0.1379
            23  O1c O    -2.5379    1.6621
            24  P1b P    -4.4276    1.2862
            25  O2c O    -4.4276   -0.1690
            26  O1c O    -4.4379    1.9931
            27  O1c O    -5.1483    1.3000
            28  P1b P    -4.4276   -1.6552
            29  O2b O    -3.6448   -1.6552
            30  O1c O    -4.4310   -2.4379
            31  O1c O    -5.1448   -1.6552
            32  C1b C    -2.9690   -1.2621
            33  C1d C    -2.2931   -1.6517
            34  C1c C    -1.6138   -1.2586
            35  C1a C    -2.2931   -2.4345
            36  C1a C    -2.2966   -0.8690
            37  C5a C    -0.9862   -1.6207
            38  O1a O    -1.6172   -0.4759
            39  N1b N    -0.3103   -1.2276
            40  O5a O    -0.9897   -2.4035
            41  C1b C     0.3655   -1.6172
            42  C1b C     1.0414   -1.2241
            43  C5a C     1.7172   -1.6138
            44  N1b N     2.3966   -1.2172
            45  O5a O     1.7138   -2.3966
            46  C1b C     3.0724   -1.6069
            47  C1b C     3.7483   -1.2138
            48  S2a S     4.4241   -1.6035
            49  C5a C     5.1000   -1.2103
            50  C1c C     5.7759   -1.6000
            51  O5a O     5.0966   -0.4276
            52  C6a C     6.4517   -1.2069
            53  C1a C     5.7655   -2.3828
            54  O6a O     7.1276   -1.5966
            55  O6a O     6.4448   -0.4241
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1 #Down
            53   52  54 1
            54   52  55 2
            55    7   9 1
            56   10  12 1
            57   14  17 1
///
ENTRY       C00684                      Compound
NAME        2-Dehydro-3-deoxy-L-arabinonate;
            2-Dehydro-3-deoxy-L-pentonate
FORMULA     C5H8O5
MASS        148.0372
REACTION    R01784 R02278 R02522
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko01100  Metabolic pathways
ENZYME      4.1.2.18        4.2.1.25        4.2.1.43
DBLINKS     PubChem: 3953
            ChEBI: 17647
            3DMET: B01310
            NIKKAJI: J1.965.899F
ATOM        10
            1   O6a O    18.5033  -15.8200
            2   C6a C    19.7157  -16.5200
            3   C5a C    20.9282  -15.8200
            4   C1b C    22.1406  -16.5200
            5   C1c C    23.3530  -15.8200
            6   C1b C    24.5655  -16.5200
            7   O1a O    25.7779  -15.8200
            8   O6a O    19.7157  -18.0600
            9   O5a O    20.9282  -14.4200
            10  O1a O    23.3530  -14.4200
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     3   9 2
            9     5  10 1 #Up
///
ENTRY       C00685                      Compound
NAME        3-Oxoacyl-[acyl-carrier protein]
FORMULA     C3H2O2SR2
REACTION    R02766 R02767 R02768
ENZYME      1.1.1.100       1.1.1.212       2.3.1.41
DBLINKS     PubChem: 3954
ATOM        8
            1   R   R    24.4300  -19.6000
            2   C5a C    25.6200  -18.9000
            3   C1b C    26.8800  -19.6000
            4   C5a C    28.0700  -18.9000
            5   S2a S    29.2600  -19.6000
            6   O5a O    25.6200  -17.5000
            7   O5a O    28.0700  -17.5000
            8   R   R    30.6600  -19.6000
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     4   7 2
            7     5   8 1
///
ENTRY       C00686                      Compound
NAME        N-Acyl-D-mannosamine 6-phosphate
FORMULA     C7H13NO9PR
REACTION    R02650 R02769 R02770
ENZYME      2.5.1.57        2.7.1.60        5.1.3.9
DBLINKS     PubChem: 3955
            ChEBI: 16173
ATOM        19
            1   C1y C    29.5704  -21.2245
            2   C1y C    28.3605  -21.9159
            3   C1y C    29.5704  -19.8353
            4   N1b N    31.0588  -22.1248
            5   C1y C    27.1504  -21.2245
            6   O1a O    28.3668  -23.3177
            7   O2x O    28.3605  -19.1374
            8   O1a O    30.7803  -19.1374
            9   C5a C    31.0588  -23.4506
            10  C1y C    27.1504  -19.8353
            11  O1a O    25.9599  -21.9855
            12  O5a O    30.0642  -24.1485
            13  R   R    32.2687  -24.1421
            14  C1b C    25.9599  -19.1374
            15  O2b O    24.8908  -20.0400
            16  P1b P    23.4952  -20.0338
            17  O1c O    22.0995  -20.0338
            18  O1c O    23.4952  -18.6446
            19  O1c O    23.4823  -21.4293
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Either
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 2
            12    9  13 1
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7  10 1
///
ENTRY       C00688                      Compound
NAME        dTDP-4-dehydro-6-deoxy-L-mannose;
            dTDP-4-oxo-6-deoxy-L-mannose;
            dTDP-4-oxo-L-rhamnose
FORMULA     C16H24N2O15P2
MASS        546.0652
REACTION    R02776 R02777 R06445 R06514
PATHWAY     ko00521  Streptomycin biosynthesis
            ko00523  Polyketide sugar unit biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.133       1.1.1.134       5.1.3.13
DBLINKS     PubChem: 3957
            ChEBI: 15744
            PDB-CCD: TDO
            3DMET: B04717
            NIKKAJI: J1.118.397B
ATOM        35
            1   C1y C    28.0218  -17.0192
            2   N4y N    28.7432  -14.9752
            3   O2x O    26.8954  -16.2156
            4   C1x C    27.5915  -18.3355
            5   C8y C    27.5535  -14.2665
            6   C8x C    29.9518  -14.2665
            7   C1y C    25.7944  -17.0192
            8   C1y C    26.2120  -18.3355
            9   N4x N    27.5535  -12.8744
            10  O5x O    26.3576  -14.9499
            11  C8y C    29.9518  -12.8744
            12  C1b C    24.4844  -16.5889
            13  O1a O    25.3956  -19.4493
            14  C8y C    28.7495  -12.1910
            15  C1a C    31.1478  -12.1846
            16  O2b O    23.4593  -17.5064
            17  O5x O    28.7432  -10.8115
            18  P1b P    22.0797  -17.5002
            19  O2c O    20.7066  -17.5002
            20  O1c O    22.0797  -16.1270
            21  O1c O    22.0797  -18.8797
            22  P1b P    19.3270  -17.5002
            23  O2b O    17.9538  -17.5064
            24  O1c O    19.3270  -16.1270
            25  O1c O    19.3270  -18.8797
            26  C1y C    16.7578  -18.1900
            27  C1y C    16.7578  -19.5631
            28  O2x O    15.5556  -17.5064
            29  C1y C    15.5556  -20.2529
            30  O1a O    17.9538  -20.2529
            31  C1y C    14.3659  -18.1900
            32  C5x C    14.3659  -19.5631
            33  O1a O    15.5683  -21.6324
            34  C1a C    13.1889  -17.5064
            35  O5x O    13.1889  -20.2529
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Down
            33   31  34 1 #Down
            34   32  35 2
            35    7   8 1
            36   11  14 1
            37   31  32 1
///
ENTRY       C00689                      Compound
NAME        alpha,alpha'-Trehalose 6-phosphate;
            Trehalose 6-phosphate
FORMULA     C12H23O14P
MASS        422.0825
REMARK      Same as: G09795
REACTION    R00836 R00837 R02168 R02737 R02778 R02780 R05767
PATHWAY     ko00500  Starch and sucrose metabolism
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.4.1.15        2.4.1.36        2.4.1.216       2.7.1.69
            3.1.3.12        3.2.1.93        3.2.1.122
DBLINKS     CAS: 4484-88-2
            PubChem: 3958
            ChEBI: 18283
            KNApSAcK: C00007451
            3DMET: B01312
            NIKKAJI: J741.923F
ATOM        27
            1   C1y C    22.5408  -15.1835
            2   O2a O    20.2161  -14.1213
            3   O2x O    23.7117  -14.5119
            4   C1y C    22.5408  -16.5392
            5   C1y C    18.4044  -15.1135
            6   C1y C    24.8763  -15.1835
            7   C1y C    23.7117  -17.2233
            8   O1a O    21.3761  -16.9419
            9   O2x O    17.2274  -14.4419
            10  C1y C    18.4044  -16.4692
            11  C1y C    24.8763  -16.5392
            12  C1b C    26.0349  -14.5119
            13  O1a O    23.7177  -18.5666
            14  C1y C    16.0689  -15.1135
            15  C1y C    17.2274  -17.1533
            16  O1a O    19.4089  -17.7695
            17  O1a O    26.0409  -17.0649
            18  O2b O    27.1995  -15.1835
            19  C1y C    16.0689  -16.4692
            20  C1b C    14.9105  -14.4419
            21  O1a O    17.2274  -18.4966
            22  P1b P    28.5305  -15.1835
            23  O1a O    14.9042  -17.1349
            24  O1a O    13.7457  -15.1135
            25  O1c O    29.8738  -15.1835
            26  O1c O    28.5305  -13.8402
            27  O1c O    28.5944  -16.5208
BOND        28
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1 #Down
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Down
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   14  20 1 #Up
            20   15  21 1 #Up
            21   18  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   22  26 1
            26   22  27 2
            27    7  11 1
            28   15  19 1
///
ENTRY       C00691                      Compound
NAME        2,4,6/3,5-Pentahydroxycyclohexanone;
            scyllo-Inosose;
            2-Inosose
FORMULA     C6H10O6
MASS        178.0477
REACTION    R01183 R02781 R02782 R05659
PATHWAY     ko00521  Streptomycin biosynthesis
            ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.18        2.6.1.50        4.2.1.44
DBLINKS     CAS: 488-64-2
            PubChem: 3959
            ChEBI: 17811
            3DMET: B01313
            NIKKAJI: J431.500F
ATOM        12
            1   C1y C    22.1137  -17.5869
            2   C1y C    20.9084  -16.8752
            3   C1y C    23.3381  -16.8752
            4   O1a O    22.1137  -18.9780
            5   C1y C    20.9084  -15.4648
            6   O1a O    19.6965  -17.5676
            7   C1y C    23.3381  -15.4648
            8   O1a O    24.5498  -17.5676
            9   C5x C    22.1137  -14.7659
            10  O1a O    19.7030  -14.7659
            11  O1a O    24.5435  -14.7659
            12  O5x O    22.1137  -13.5147
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 2
            12    7   9 1
///
ENTRY       C00692                      Compound
NAME        UDP-N-acetylmuramoyl-L-alanyl-D-glutamate
FORMULA     C28H43N5O23P2
MASS        879.1824
REACTION    R02783 R02786 R02788
PATHWAY     ko00471  D-Glutamine and D-glutamate metabolism
            ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      6.3.2.7         6.3.2.9         6.3.2.13
DBLINKS     PubChem: 3960
            ChEBI: 16970
            KNApSAcK: C00019578
            PDB-CCD: UAG
            3DMET: B04718
            NIKKAJI: J2.730.233E
ATOM        58
            1   C1y C    36.8297  -20.5210
            2   C1y C    36.8297  -21.9008
            3   O2x O    35.6335  -19.8412
            4   O2b O    38.0056  -19.8412
            5   C1y C    35.6335  -22.6007
            6   N1b N    38.1551  -23.1378
            7   C1y C    34.4508  -20.5210
            8   P1b P    39.3718  -19.8412
            9   C1y C    34.4508  -21.9008
            10  O2a O    35.6335  -23.9533
            11  C5a C    38.1687  -24.5039
            12  C1b C    33.2818  -19.8412
            13  O2c O    40.7380  -19.8412
            14  O1c O    39.3718  -18.4820
            15  O1c O    39.3718  -21.2007
            16  O1a O    33.2682  -22.5735
            17  C1c C    34.4508  -24.6331
            18  C1a C    39.3377  -25.1767
            19  O5a O    36.9860  -25.1836
            20  O1a O    33.2615  -18.4751
            21  P1b P    42.0905  -19.8412
            22  C5a C    34.4441  -25.9992
            23  C1a C    33.2682  -23.9533
            24  O2b O    43.4567  -19.8412
            25  O1c O    42.0905  -18.4820
            26  O1c O    42.0905  -21.2007
            27  N1b N    32.9352  -27.1613
            28  O5a O    35.6268  -26.6789
            29  C1b C    43.7420  -21.1735
            30  C1c C    32.9216  -28.5073
            31  C1y C    45.0402  -21.5880
            32  C5a C    31.6166  -28.9559
            33  C1a C    34.0771  -29.2752
            34  O2x O    46.1346  -20.8065
            35  C1y C    45.4889  -22.8863
            36  N1b N    30.5086  -28.1539
            37  O5a O    31.6166  -30.3084
            38  C1y C    47.2492  -21.6152
            39  C1y C    46.8483  -22.8863
            40  O1a O    44.6868  -24.0010
            41  C1c C    29.9854  -26.7468
            42  N4y N    48.3097  -19.4061
            43  O1a O    47.6503  -23.9874
            44  C1b C    28.6667  -26.4207
            45  C6a C    31.0117  -25.8702
            46  C8y C    47.1406  -18.6994
            47  C8x C    49.5126  -18.6994
            48  C1b C    27.6403  -27.2974
            49  O6a O    32.3370  -25.8665
            50  O6a O    30.5428  -24.6126
            51  N4x N    47.1406  -17.3265
            52  O5x O    45.9579  -19.3792
            53  C8x C    49.5126  -17.3265
            54  C6a C    26.4715  -26.6042
            55  C8y C    48.3164  -16.6400
            56  O6a O    25.3159  -27.2907
            57  O6a O    26.4646  -25.2311
            58  O5x O    48.3164  -15.2806
BOND        60
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  27 1 #Up
            30   31  29 1 #Up
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Down
            40   41  36 1 #Down
            41   38  42 1 #Up
            42   39  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   45  49 1
            49   45  50 2
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   48  54 1
            54   51  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 2
            58    7   9 1
            59   38  39 1
            60   53  55 1
///
ENTRY       C00693                      Compound
NAME        trans-2,3-Dehydroacyl-[acyl-carrier protein]
FORMULA     C3H2OSR2
REACTION    R01403 R01404
ENZYME      1.3.1.9         1.3.1.10        1.3.1.39
DBLINKS     PubChem: 3961
ATOM        7
            1   R   R    24.4187  -19.6058
            2   C2b C    25.6309  -18.9012
            3   C2b C    26.8359  -19.5988
            4   C5a C    28.0479  -18.8941
            5   S2a S    29.2601  -19.5917
            6   O5a O    28.0449  -17.4916
            7   R   R    30.6625  -19.5917
BOND        6
            1     3   4 1
            2     4   5 1
            3     2   3 2
            4     4   6 2
            5     1   2 1
            6     5   7 1
///
ENTRY       C00694                      Compound
NAME        beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-R;
            beta-D-Galactosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-R;
            beta-D-Galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R
FORMULA     C14H24NO11R
REACTION    R02789 R02790 R02791
ENZYME      2.4.1.87        2.4.1.149       2.4.1.150
DBLINKS     PubChem: 3962
            ChEBI: 12357
ATOM        27
            1   C1y C    22.9276  -14.7835
            2   C1y C    22.9276  -13.3973
            3   C1y C    24.1231  -15.4766
            4   O2a O    21.7386  -15.4766
            5   O2x O    24.1231  -12.7106
            6   C1b C    21.7451  -12.7106
            7   C1y C    25.3313  -14.7835
            8   O1a O    24.1231  -16.8565
            9   C1y C    20.5432  -16.1698
            10  C1y C    25.3313  -13.3973
            11  O1a O    20.6831  -13.6009
            12  N1b N    26.7873  -15.8135
            13  O2x O    19.3287  -15.4766
            14  C1y C    20.5432  -17.5687
            15  O2a O    26.5331  -12.7106
            16  C5a C    27.3408  -17.0407
            17  C1y C    18.1332  -16.1698
            18  C1y C    19.3287  -18.2744
            19  O1a O    21.7451  -18.2554
            20  R   R    27.7985  -13.4738
            21  C1a C    28.7842  -17.2951
            22  O5a O    26.5014  -18.1408
            23  C1y C    18.1332  -17.5687
            24  C1b C    16.9315  -15.4766
            25  O1a O    19.3287  -19.6607
            26  O1a O    16.9315  -18.2554
            27  O1a O    15.7360  -16.1698
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1 #Up
            25   23  26 1 #Up
            26   24  27 1
            27    7  10 1
            28   18  23 1
///
ENTRY       C00695                      Compound
NAME        3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate;
            Cholate;
            3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid;
            Cholic acid
FORMULA     C24H40O5
MASS        408.2876
REMARK
COMMENT     This bile acid is generated from liver of many species.
REACTION    R02792 R02793 R02794 R02797 R02798 R05835 R07220 R07296
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko00121  Secondary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.159       1.1.1.176       1.17.99.5       3.1.2.27
            3.5.1.24        6.2.1.7
DBLINKS     CAS: 81-25-4
            PubChem: 3963
            ChEBI: 16359
            LipidBank: BBA0084
            PDB-CCD: CHD
            3DMET: B01314
            NIKKAJI: J8.604E
ATOM        29
            1   C1y C    21.5653  -17.8695
            2   C1y C    22.7568  -17.1861
            3   C1y C    20.3796  -17.1802
            4   C1y C    21.5477  -19.2480
            5   C1z C    22.7745  -15.8368
            6   C1x C    25.0992  -17.2153
            7   C1z C    19.1762  -17.8520
            8   C1x C    20.3970  -15.8076
            9   C1x C    20.3619  -19.9315
            10  O1a O    22.7394  -20.1064
            11  C1y C    23.9543  -15.1768
            12  C1y C    21.5828  -15.1067
            13  C1a C    23.0719  -14.4699
            14  C1x C    25.1109  -15.8661
            15  C1y C    19.1704  -19.2130
            16  C1x C    18.0021  -17.1685
            17  C1a C    19.1996  -16.4735
            18  C1c C    23.9719  -13.8099
            19  O1a O    20.1128  -14.5098
            20  C1x C    17.9787  -19.9022
            21  C1x C    16.7989  -17.8404
            22  C1b C    25.1634  -13.1381
            23  C1a C    23.0719  -12.7590
            24  C1y C    16.7813  -19.2306
            25  C1b C    26.3434  -13.8391
            26  O1a O    15.8464  -20.1064
            27  C6a C    27.5409  -13.1732
            28  O6a O    28.7150  -13.8741
            29  O6a O    27.4826  -11.9406
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1
///
ENTRY       C00696                      Compound
NAME        Prostaglandin D2;
            (5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate;
            (5Z,13E,15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate;
            PGD2
FORMULA     C20H32O5
MASS        352.225
REMARK
REACTION    R02266 R02684 R02799 R02800 R02801
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
            ko04664  Fc epsilon RI signaling pathway
            ko05310  Asthma
ENZYME      1.1.1.188       1.1.1.196       5.3.99.2
DBLINKS     CAS: 41598-07-6
            PubChem: 3964
            ChEBI: 15555
            LIPIDMAPS: LMFA03010004
            LipidBank: XPR1301
            PDB-CCD: PG2
            3DMET: B01315
            NIKKAJI: J16.416J
ATOM        25
            1   C1y C    21.7790  -14.9846
            2   C1y C    21.7970  -16.3802
            3   C1y C    20.5462  -14.5040
            4   C1b C    23.0189  -13.8554
            5   C5x C    20.4476  -16.7508
            6   C2b C    22.9957  -17.0694
            7   C1x C    19.6774  -15.5927
            8   O1a O    20.1639  -13.1489
            9   C2b C    24.2581  -14.4633
            10  O5x O    19.9554  -18.0711
            11  C2b C    24.1944  -16.3686
            12  C2b C    25.6422  -14.4633
            13  C1c C    25.3989  -17.0462
            14  C1b C    26.8408  -13.7627
            15  C1b C    26.5976  -16.3513
            16  O1a O    25.3932  -18.4534
            17  C1b C    28.0454  -14.4576
            18  C1b C    27.8080  -17.0403
            19  C1b C    29.2383  -13.7511
            20  C1b C    29.0010  -16.3454
            21  C6a C    30.4429  -14.4460
            22  C1b C    30.1996  -17.0346
            23  O6a O    31.6416  -13.7395
            24  O6a O    30.4545  -15.8300
            25  C1a C    31.4042  -16.3397
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C00697                      Compound
NAME        Nitrogen;
            N2
FORMULA     N2
MASS        28.0061
REMARK      Same as: D00083
REACTION    R02802 R02804 R05185 R05186 R07174
PATHWAY     ko00910  Nitrogen metabolism
            ko01100  Metabolic pathways
            ko02020  Two-component system
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.7.99.6        1.7.99.8        1.18.6.1        1.19.6.1
DBLINKS     CAS: 7727-37-9
            PubChem: 3965
            ChEBI: 17997
            PDB-CCD: HDZ
            3DMET: B00156
            NIKKAJI: J44.424C
ATOM        2
            1   N3a N    24.3600  -17.0100
            2   N3a N    25.7600  -17.0100
BOND        1
            1     1   2 3
///
ENTRY       C00698                      Compound
NAME        Cl-;
            Chloride;
            Chloride ion
FORMULA     Cl
MASS        34.9689
REACTION    R01032 R01033 R01307 R02605 R03523 R03982 R04003 R04101
            R05268 R05355 R05446 R05447 R05449 R05456 R05476 R05497
            R05504 R05505 R05533 R05534 R05535 R05536 R05721 R05753
PATHWAY     ko04740  Olfactory transduction
            ko04960  Aldosterone-regulated sodium reabsorption
            ko04964  Proximal tubule bicarbonate reclamation
            ko04966  Collecting duct acid secretion
            ko04970  Salivary secretion
            ko04971  Gastric acid secretion
            ko04972  Pancreatic secretion
            ko05110  Vibrio cholerae infection
            ko05120  Epithelial cell signaling in Helicobacter pylori infection
ENZYME      1.3.1.32        1.13.11.49      1.14.12.13      1.14.13.50
            1.14.13.-       1.97.1.8        1.97.1.-        3.4.11.6 (C)
            3.8.1.1         3.8.1.6         3.8.1.7         4.5.1.4
            4.5.1.5
DBLINKS     CAS: 16887-00-6
            PubChem: 3966
            ChEBI: 17996
            PDB-CCD: CL
            NIKKAJI: J202.845J
ATOM        1
            1   X   Cl   22.1200  -16.1700 #-
BOND        0
///
ENTRY       C00700                      Compound
NAME        XTP
FORMULA     C10H15N4O15P3
MASS        523.9747
REACTION    R02720 R02805
PATHWAY     ko00230  Purine metabolism
ENZYME      3.6.1.17        3.6.1.19
DBLINKS     PubChem: 3968
            3DMET: B01316
            NIKKAJI: J276.384B
ATOM        32
            1   N4y N    28.6549  -15.7558
            2   C8y C    27.3471  -15.3428
            3   C1y C    27.4973  -18.0397
            4   C8x C    29.4558  -14.6609
            5   C8y C    27.3471  -13.9662
            6   N4x N    26.1582  -16.0374
            7   O2x O    26.3897  -17.2450
            8   C1y C    27.0780  -19.3413
            9   N5x N    28.6610  -13.5407
            10  C8y C    26.1582  -13.2841
            11  C8y C    24.9756  -15.3428
            12  C1y C    25.2948  -18.0397
            13  C1y C    25.7078  -19.3413
            14  O1a O    27.8790  -20.4426
            15  N4x N    24.9756  -13.9662
            16  O5x O    26.1520  -12.2064
            17  O5x O    23.8630  -15.9485
            18  C1b C    24.0057  -17.6141
            19  O1a O    24.9068  -20.4362
            20  O2b O    22.9920  -18.5214
            21  P1b P    21.6280  -18.5153
            22  O2c O    20.2640  -18.5153
            23  O1c O    21.6280  -17.1574
            24  O1c O    21.6280  -19.8793
            25  P1b P    18.8997  -18.5153
            26  O2c O    17.5357  -18.5153
            27  O1c O    18.8997  -17.1574
            28  O1c O    18.8936  -19.8793
            29  P1b P    16.1778  -18.5153
            30  O1c O    14.8138  -18.5153
            31  O1c O    16.1778  -17.1574
            32  O1c O    16.1778  -19.8793
BOND        34
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 2
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32    5   9 1
            33   11  15 1
            34   12  13 1
///
ENTRY       C00701                      Compound
NAME        Base;
            Nucleobase;
            Base1;
            Base2
COMMENT     generic compound in reaction hierarchy
            Pyrimidine base [CPD:C00396]
            Purine base [CPD:C15587]
REACTION    R02806 R03852 R04168
ENZYME      2.4.2.5         2.4.2.6
DBLINKS     PubChem: 3969
///
ENTRY       C00703                      Compound
NAME        Mercury(2+);
            Hg2+;
            Mercuric ion
FORMULA     Hg
MASS        201.9706
REACTION    R02807 R03529
ENZYME      1.16.1.1        4.99.1.2
DBLINKS     PubChem: 3970
            ChEBI: 16793
            PDB-CCD: HG
            NIKKAJI: J2.730.414A
ATOM        1
            1   Z   Hg   27.5100  -18.5500 #2+
BOND        0
///
ENTRY       C00704                      Compound
NAME        O2.-;
            Superoxide anion;
            O2-
FORMULA     O2
MASS        31.9898
REACTION    R00275 R02670 R05743
PATHWAY     ko04145  Phagosome
            ko04626  Plant-pathogen interaction
            ko04940  Type I diabetes mellitus
            ko05012  Parkinson's disease
            ko05014  Amyotrophic lateral sclerosis (ALS)
ENZYME      1.11.1.6        1.15.1.1        1.15.1.2
DBLINKS     PubChem: 3971
            ChEBI: 18421
            PDB-CCD: PER
ATOM        2
            1   O0  O    -0.4138   -0.0034
            2   O0  O     0.4138    0.0034
BOND        1
            1     1   2 2
///
ENTRY       C00705                      Compound
NAME        dCDP;
            2'-Deoxycytidine diphosphate;
            2'-Deoxycytidine 5'-diphosphate
FORMULA     C9H15N3O10P2
MASS        387.0233
REMARK
REACTION    R01665 R01667 R02024 R02326 R02327 R02371
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      1.17.4.1        2.7.1.48        2.7.4.6         2.7.4.14
            3.6.1.12
DBLINKS     CAS: 800-73-7
            PubChem: 3972
            PDB-CCD: YYY
            3DMET: B01317
            NIKKAJI: J247.701G
ATOM        24
            1   N4y N    31.2754  -18.0246
            2   C1y C    29.9327  -18.4624
            3   C8y C    32.3263  -18.9586
            4   C8x C    31.5673  -16.6525
            5   O2x O    28.8409  -17.6626
            6   C1x C    29.5240  -19.8342
            7   N5x N    33.6631  -18.5149
            8   O5x O    32.0461  -20.3247
            9   C8x C    32.8926  -16.2090
            10  C1y C    27.7025  -18.4974
            11  C1y C    28.1171  -19.8342
            12  C8y C    33.9492  -17.1430
            13  C1b C    26.3657  -18.0654
            14  O1a O    27.2880  -20.9552
            15  N1a N    35.2803  -16.7110
            16  O2b O    25.3323  -19.0053
            17  P1b P    23.9370  -19.0053
            18  O2c O    22.5418  -19.0053
            19  O1c O    23.9311  -20.4005
            20  O1c O    23.9311  -17.6099
            21  P1b P    21.1407  -18.9994
            22  O1c O    21.1348  -20.3948
            23  O1c O    19.7453  -18.9994
            24  O1c O    21.1348  -17.6042
BOND        25
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1 #Up
            13   11  14 1 #Down
            14   12  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24    9  12 1
            25   10  11 1
///
ENTRY       C00706                      Compound
NAME        Amine
FORMULA     NH2R
REACTION    R02808 R02809 R06133
PATHWAY     ko00910  Nitrogen metabolism
ENZYME      1.4.3.4         1.4.3.5         1.4.3.8         1.4.3.10
            1.4.3.12        1.4.3.22        2.1.1.49        2.8.2.3
DBLINKS     PubChem: 3973
            ChEBI: 32952
ATOM        2
            1   N1a N    22.7358  -15.8371
            2   R   R    21.5042  -16.5029
BOND        1
            1     1   2 1
///
ENTRY       C00707                      Compound
NAME        Xylan
FORMULA     (C5H8O4)n. (C5H7O4R)n
DBLINKS     CAS: 9014-63-5
            PubChem: 3974
            ChEBI: 37166
ATOM        23
            1   C1x C    17.7800  -18.9700
            2   C1x C    17.7800  -20.3700
            3   C1y C    18.9924  -21.0700
            4   C1y C    20.2049  -20.3700
            5   C1y C    20.2049  -18.9700
            6   O2x O    18.9924  -18.2700
            7   O1a O    21.4360  -18.2590
            8   O2a O    18.9924  -22.4698
            9   O1a O    21.4360  -21.0810
            10  Z   *    14.1876  -22.0500
            11  R   R    17.7632  -23.1797
            12  Z   *    24.6560  -18.2590
            13  C1x C    26.2500  -20.8600
            14  C1x C    26.2500  -22.2600
            15  C1y C    27.4400  -22.9600
            16  C1y C    28.7000  -22.2600
            17  C1y C    28.7000  -20.8600
            18  O2x O    27.4400  -20.1600
            19  O1a O    29.8900  -20.1600
            20  O1a O    27.4400  -24.3600
            21  O1a O    29.8900  -22.9600
            22  Z   *    22.4700  -23.7300
            23  Z   *    33.1100  -20.1600
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Up
            8     3   8 1 #Up
            9     4   9 1 #Down
            10    2  10 1 #Down
            11    8  11 1
            12    7  12 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   17  19 1 #Up
            20   15  20 1 #Up
            21   16  21 1 #Down
            22   14  22 1 #Down
            23   19  23 1
BRACKET     1    16.4500  -21.7000   16.4500  -20.0200
            1    22.4000  -17.5000   22.4000  -19.1800
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11
  REPEAT    1
            2    24.9200  -23.5200   24.9200  -21.8400
            2    30.8700  -19.3900   30.8700  -21.0000
            2  n
  ORIGINAL  2   13  14  15  16  17  18  19  20  21
  REPEAT    2
///
ENTRY       C00708                      Compound
NAME        Iodide;
            I-
FORMULA     I
MASS        126.9045
REACTION    R02810 R03734 R07230
ENZYME      1.11.1.8        1.97.1.10       1.97.1.11
DBLINKS     PubChem: 3975
            ChEBI: 16382
            PDB-CCD: IOD
            NIKKAJI: J209.354E
ATOM        1
            1   X   I    27.5100  -18.5500 #-
BOND        0
///
ENTRY       C00711                      Compound
NAME        Malate;
            Malic acid;
            2-Hydroxybutanedioic acid
FORMULA     C4H6O5
MASS        134.0215
REMARK      Same as: D04843
COMMENT     The name "malate" usually means (S)-Malate (see [CPD:C00149])
DBLINKS     CAS: 617-48-1
            PubChem: 3977
            ChEBI: 6650
            3DMET: B00157
            NIKKAJI: J237.180D
ATOM        9
            1   O6a O    22.6562  -18.7094
            2   C6a C    23.8686  -19.4095
            3   C1c C    25.0812  -18.7094
            4   C1b C    26.2936  -19.4095
            5   C6a C    27.5061  -18.7094
            6   O6a O    28.7187  -19.4095
            7   O6a O    23.8686  -20.8095
            8   O6a O    27.5061  -17.3096
            9   O1a O    25.0812  -17.3097
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     3   9 1
///
ENTRY       C00712                      Compound
NAME        (9Z)-Octadecenoic acid;
            (Z)-Octadec-9-enoic acid;
            Oleate;
            Oleic acid
FORMULA     C18H34O2
MASS        282.2559
REMARK      Same as: D02315
REACTION    R02813 R02814 R08176
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01040  Biosynthesis of unsaturated fatty acids
            map01060  Biosynthesis of plant secondary metabolites
ENZYME      3.1.2.2         3.1.2.14        4.2.1.53
DBLINKS     CAS: 112-80-1
            PubChem: 3978
            ChEBI: 16196
            LIPIDMAPS: LMFA01030002
            LipidBank: DFA0111
            KNApSAcK: C00001232
            PDB-CCD: OLA
            3DMET: B00158
            NIKKAJI: J2.460K
ATOM        20
            1   C1b C    23.1055  -16.2032
            2   C1b C    24.3152  -16.9068
            3   C1b C    21.8956  -16.9068
            4   C2b C    25.5311  -16.2032
            5   C1b C    20.6797  -16.2032
            6   C2b C    26.9324  -16.2032
            7   C1b C    19.4761  -16.9068
            8   C1b C    28.1422  -16.9068
            9   C1b C    18.2662  -16.2032
            10  C1b C    29.3519  -16.2032
            11  C1b C    17.0566  -16.9068
            12  C1b C    30.5678  -16.9068
            13  C6a C    15.8467  -16.2032
            14  C1b C    31.7714  -16.2032
            15  O6a O    14.6368  -16.9068
            16  O6a O    15.8467  -14.8019
            17  C1b C    32.9813  -16.9068
            18  C1b C    34.1912  -16.2032
            19  C1b C    35.4008  -16.9068
            20  C1a C    36.6107  -16.2032
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C00713                      Compound
NAME        Panose
FORMULA     C18H32O16
MASS        504.169
DBLINKS     CAS: 33401-87-5
            PubChem: 3979
            ChEBI: 7912
            NIKKAJI: J208.896G
ATOM        34
            1   C1y C    33.2839  -16.8153
            2   C1y C    33.2839  -15.5052
            3   O2a O    31.4667  -17.8478
            4   C1y C    34.4250  -17.4735
            5   O2x O    34.4250  -14.8473
            6   C1b C    32.1611  -14.8473
            7   C1y C    29.3329  -19.0188
            8   C1y C    35.5661  -16.8153
            9   O1a O    34.4250  -18.7895
            10  C1y C    35.5661  -15.5052
            11  O1a O    31.0198  -15.4993
            12  O2x O    28.1920  -18.3668
            13  C1y C    29.3329  -20.3289
            14  O1a O    36.7070  -17.4735
            15  O1a O    36.7070  -14.8473
            16  C1y C    27.0507  -19.0188
            17  C1y C    28.1920  -20.9930
            18  O1a O    30.4740  -20.9930
            19  C1b C    25.4079  -18.3644
            20  C1y C    27.0507  -20.3289
            21  O1a O    28.1920  -22.3032
            22  O2a O    24.8405  -17.2986
            23  O1a O    25.9978  -21.0628
            24  C1y C    22.7333  -18.2162
            25  O2x O    21.5864  -17.5642
            26  C1y C    22.7333  -19.5263
            27  C1y C    20.4453  -18.2162
            28  C1y C    21.5864  -20.1904
            29  O1a O    23.7986  -20.1206
            30  C1y C    20.4453  -19.5263
            31  C1b C    19.3223  -17.5642
            32  O1a O    21.5864  -21.5005
            33  O1a O    19.3223  -20.1904
            34  O1a O    18.3201  -18.4095
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Either
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1 #Up
            19   16  20 1
            20   17  21 1 #Up
            21   19  22 1
            22   20  23 1 #Down
            23   24  22 1 #Down
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1
            30   27  31 1 #Up
            31   28  32 1 #Up
            32   30  33 1 #Down
            33   31  34 1
            34    8  10 1
            35   17  20 1
            36   28  30 1
///
ENTRY       C00714                      Compound
NAME        Pectin;
            Poly(1,4-alpha-D-galacturonide)
FORMULA     (C26H36O24)n
REMARK      Same as: D02316 G10591
REACTION    R02362 R05191
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.1.43        3.1.1.11
DBLINKS     CAS: 9000-69-5
            PubChem: 3980
            ChEBI: 17309
            NIKKAJI: J203.740H
ATOM        52
            1   C1y C    24.7226  -16.7972
            2   C1y C    24.7226  -15.6460
            3   O2a O    22.5294  -17.9414
            4   C1y C    25.7170  -17.3762
            5   O2x O    25.7170  -15.0740
            6   C7a C    23.7214  -15.0740
            7   C1y C    20.0718  -17.0628
            8   C1y C    26.7114  -16.7972
            9   O1a O    25.7170  -18.5205
            10  C1y C    26.7114  -15.6460
            11  O7a O    23.7501  -13.9162
            12  O6a O    22.7268  -15.6460
            13  O2x O    19.0637  -17.6348
            14  C1y C    20.0718  -15.9117
            15  O1a O    27.5968  -17.5804
            16  O2a O    28.7712  -14.8696
            17  C1y C    18.0624  -17.0628
            18  C1y C    19.0637  -15.3328
            19  O1a O    21.0662  -15.3328
            20  C1y C    30.8200  -15.5915
            21  C1y C    18.0624  -15.9117
            22  C6a C    17.0818  -17.6348
            23  O1a O    19.0637  -14.1816
            24  C1y C    30.8200  -16.7494
            25  C1y C    31.8212  -15.0195
            26  O2a O    15.9919  -14.9581
            27  O6a O    16.2032  -16.7622
            28  O2x O    31.8212  -17.3283
            29  C6a C    29.8257  -17.3283
            30  C1y C    32.8089  -15.6052
            31  O1a O    31.8212  -13.8820
            32  C1y C    13.9416  -15.9729
            33  C1y C    32.8089  -16.7494
            34  O6a O    28.9401  -16.4556
            35  O1a O    33.8102  -15.0195
            36  O2x O    12.9334  -15.3940
            37  C1y C    13.9416  -17.1240
            38  O1a O    34.1506  -17.5427
            39  C1y C    11.9321  -15.9729
            40  C1y C    12.9334  -17.7031
            41  O1a O    14.9905  -17.9075
            42  C1x C    11.9321  -17.1240
            43  C7a C    10.9378  -15.3940
            44  O1a O    12.9334  -18.8405
            45  Z   *     8.0140  -18.2987
            46  O7a O    10.9378  -14.2430
            47  O6a O     9.9433  -15.9729
            48  C1a C    24.8844  -13.2987
            49  O6a O    29.8257  -18.6366
            50  O6a O    17.0818  -18.9431
            51  C1a C    12.0491  -13.6018
            52  Z   *    35.9229  -17.0404
BOND        55
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   10  16 1 #Down
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   20  16 1 #Down
            20   17  21 1
            21   17  22 1 #Down
            22   18  23 1 #Down
            23   20  24 1
            24   20  25 1
            25   21  26 1 #Down
            26   22  27 1
            27   24  28 1
            28   24  29 1 #Down
            29   25  30 1
            30   25  31 1 #Down
            31   32  26 1 #Down
            32   28  33 1
            33   29  34 1
            34   30  35 1 #Up
            35   32  36 1
            36   32  37 1
            37   33  38 1 #Up
            38   36  39 1
            39   37  40 1
            40   37  41 1 #Down
            41   39  42 1
            42   39  43 1 #Up
            43   40  44 1 #Up
            44   42  45 1 #Up
            45   43  46 1
            46   43  47 2
            47    8  10 1
            48   18  21 1
            49   30  33 1
            50   40  42 1
            51   11  48 1
            52   29  49 2
            53   22  50 2
            54   46  51 1
            55   38  52 1
BRACKET     1     9.2400  -19.4600    9.2400  -12.9500
            1    34.8600  -12.9500   34.8600  -19.4600
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33  34  35  36  37  38  39  40  41  42  43  44  46  47  48  49
            1   50  51
  REPEAT    1
///
ENTRY       C00715                      Compound
NAME        Pterin;
            2-Amino-4-oxopteridine;
            2-Amino-4-hydroxypteridine
FORMULA     C6H5N5O
MASS        163.0494
REACTION    R02815 R02816
ENZYME      1.2.99.5 (C)    1.17.3.1        3.5.4.11
DBLINKS     CAS: 2236-60-4
            PubChem: 3981
            ChEBI: 44992
            PDB-CCD: PE0
            3DMET: B00159
            NIKKAJI: J38.136E
ATOM        12
            1   C8y C    22.7247  -16.1956
            2   C8y C    22.7247  -14.7951
            3   C8y C    21.5151  -16.9023
            4   N5x N    23.9533  -16.8960
            5   N5x N    21.5151  -14.1013
            6   N5x N    23.9406  -14.0821
            7   N4x N    20.3120  -16.1956
            8   O5x O    21.5088  -18.2838
            9   C8x C    25.1757  -16.1956
            10  C8y C    20.3120  -14.7951
            11  C8x C    25.1629  -14.7824
            12  N1a N    19.1151  -14.1013
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11   10  12 1
            12    7  10 1
            13    9  11 1
///
ENTRY       C00716                      Compound
NAME        DL-Serine;
            2-Amino-3-hydroxypropionic acid;
            3-Hydroxyalanine;
            Serine
FORMULA     C3H7NO3
MASS        105.0426
COMMENT     The name "serine" usually means L-serine (see [CPD:C00065])
REACTION    R00223 R02818
PATHWAY     ko02030  Bacterial chemotaxis
ENZYME      4.3.1.15
DBLINKS     CAS: 302-84-1
            PubChem: 3982
            ChEBI: 17822
            KNApSAcK: C00001393
            NIKKAJI: J44.435I
ATOM        7
            1   C1c C    23.6195  -17.5182
            2   C6a C    22.4154  -16.8225
            3   C1b C    24.8354  -16.8225
            4   N1a N    23.6195  -18.9212
            5   O6a O    21.1994  -17.5182
            6   O6a O    22.4154  -15.4137
            7   O1a O    26.0454  -17.5182
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C00717                      Compound
NAME        Alditol;
            Glycitol;
            Sugar alcohol
FORMULA     C2H5O2R
REACTION    R02819 R02820
ENZYME      1.1.1.21
DBLINKS     PubChem: 3983
            ChEBI: 17522
ATOM        5
            1   C1b C    28.0585  -19.1693
            2   O1a O    29.2710  -18.4693
            3   C1c C    28.0515  -20.5693
            4   R   R    28.0444  -21.9693
            5   O1a O    29.4515  -20.5693
BOND        4
            1     1   3 1
            2     1   2 1
            3     3   4 1
            4     3   5 1
///
ENTRY       C00718                      Compound
NAME        Amylose;
            Amylose chain;
            (1,4-alpha-D-Glucosyl)n;
            (1,4-alpha-D-Glucosyl)n+1;
            (1,4-alpha-D-Glucosyl)n-1;
            4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose;
            1,4-alpha-D-Glucan
FORMULA     (C6H10O5)n
REMARK      Same as: D02329 G10495
REACTION    R00292 R01821 R01823 R01824 R02109 R02110 R02111 R02121
            R02421 R05196 R07261
PATHWAY     ko00500  Starch and sucrose metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.1.1         2.4.1.2         2.4.1.4         2.4.1.11
            2.4.1.18        2.4.1.21        2.4.1.25        2.4.1.242
            3.2.1.33        5.4.99.15
DBLINKS     CAS: 9005-82-7
            PubChem: 3984
            ChEBI: 28102
            NIKKAJI: J209.104F
ATOM        13
            1   C1y C    26.4600  -14.7000
            2   C1x C    26.4600  -16.1000
            3   C1y C    27.6724  -16.8000
            4   C1y C    28.8849  -16.1000
            5   C1y C    28.8849  -14.7000
            6   O2x O    27.6724  -14.0000
            7   C1b C    25.2476  -14.0000
            8   O1a O    30.1160  -13.9890
            9   O1a O    27.6724  -18.1998
            10  O1a O    30.1160  -16.8110
            11  Z   *    21.3276  -18.0600
            12  O1a O    24.0521  -14.6904
            13  Z   *    32.9312  -15.5247
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     5   8 1 #Down
            9     3   9 1 #Up
            10    4  10 1 #Down
            11    2  11 1 #Down
            12    7  12 1
            13    8  13 1
BRACKET     1    22.8900  -18.6200   22.8900  -13.3000
            1    31.6400  -13.3000   31.6400  -18.6200
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  12
  REPEAT    1
///
ENTRY       C00719                      Compound
NAME        Betaine;
            Trimethylaminoacetate;
            Glycine betaine;
            N,N,N-Trimethylglycine;
            Trimethylammonioacetate
FORMULA     C5H11NO2
MASS        117.079
REMARK      Same as: D07523
REACTION    R02565 R02566 R02821 R07228 R07244 R08211 R08212
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
ENZYME      1.1.3.17        1.2.1.8         1.21.4.4        2.1.1.5
            2.1.1.157       2.1.1.161       2.1.1.162
DBLINKS     CAS: 107-43-7
            PubChem: 3985
            ChEBI: 17750
            KNApSAcK: C00007291
            PDB-CCD: BET
            3DMET: B01318
            NIKKAJI: J5.058J
ATOM        8
            1   N1d N    25.9158  -16.0186 #+
            2   C1b C    27.1247  -16.7218
            3   C1a C    24.7013  -16.7218
            4   C1a C    25.9158  -14.6182
            5   C6a C    28.3392  -16.0186
            6   O6a O    28.3392  -14.6182
            7   O7a O    29.5478  -16.7218 #-
            8   C1a C    24.6962  -15.3153
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 2
            6     5   7 1
            7     1   8 1
///
ENTRY       C00720                      Compound
NAME        RBr
FORMULA     BrR
DBLINKS     CAS: 24959-67-9
            PubChem: 3986
ATOM        2
            1   X   Br   22.6830  -15.7540
            2   R   R    21.3470  -16.7260
BOND        1
            1     1   2 1
///
ENTRY       C00721                      Compound
NAME        Dextrin
FORMULA     (C12H20O10)n
REMARK      Same as: D00084 D06507 G10545
REACTION    R01791 R02108
PATHWAY     ko00500  Starch and sucrose metabolism
            ko01100  Metabolic pathways
ENZYME      3.2.1.1         3.2.1.3         3.2.1.10
DBLINKS     CAS: 9004-53-9
            PubChem: 3987
            NIKKAJI: J578.995H
ATOM        24
            1   C1y C    29.5295  -14.2393
            2   C1y C    29.5295  -12.8936
            3   O2a O    28.3681  -14.9039
            4   C1y C    30.6908  -14.9317
            5   O2x O    30.6908  -12.2236
            6   C1b C    28.3736  -12.2236
            7   C1y C    27.2179  -15.5795
            8   C1y C    31.8578  -14.2393
            9   O1a O    30.6908  -16.2662
            10  C1y C    31.8578  -12.8936
            11  O1a O    28.3736  -10.8891
            12  O2x O    26.0453  -14.9094
            13  C1y C    27.2179  -16.9362
            14  O1a O    33.0193  -14.9094
            15  O1a O    33.0136  -12.2179
            16  C1y C    24.8783  -15.5795
            17  C1y C    26.0453  -17.6120
            18  O1a O    28.3681  -17.5950
            19  Z   *    35.1579  -12.2180
            20  C1x C    24.8783  -16.9362
            21  C1b C    23.7281  -14.9094
            22  O1a O    26.0396  -18.9520
            23  Z   *    21.3481  -18.7150
            24  O1a O    23.7281  -13.5749
BOND        25
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   20  23 1 #Down
            23   21  24 1
            24    8  10 1
            25   17  20 1
BRACKET     1    22.8200  -19.4600   22.8200  -10.5000
            1    34.0900  -10.5000   34.0900  -19.4600
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  20  21  22  24
  REPEAT    1
///
ENTRY       C00722                      Compound
NAME        Epoxide;
            Oxirane;
            Alkene oxide;
            Olefin oxide
FORMULA     C2H2OR2
REACTION    R02822 R02823
ENZYME      1.14.13.25      3.3.2.10
DBLINKS     PubChem: 3988
            ChEBI: 32955
ATOM        5
            1   C1y C    26.6326  -19.1045
            2   C1y C    28.4050  -19.1045
            3   O2x O    27.4749  -17.5894
            4   R   R    29.6405  -19.7958
            5   R   R    25.3994  -19.8302
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   3 1
            4     2   4 1
            5     1   5 1
///
ENTRY       C00723            Peptide   Compound
NAME        Insulin
SEQUENCE    (A chain) Gly Ile Val Glu Gln Cys Cys Thr Ser Ile Cys Ser Leu Tyr
            Gln Leu Glu Asn Tyr Cys Asn (Disulfide bridge: 6-11)
            (B chain) Phe Val Asn Gln His Leu Cys Gly Ser His Leu Val Glu Ala
            Leu Tyr Leu Val Cys Gly Glu Arg Gly Phe Phe Tyr Thr Pro Lys Thr
            (Disulfide bridge: A7-B7; A20-B19)
  ORGANISM  Human [HSA:3630]
REMARK      Same as: D00085
REACTION    R02824
ENZYME      1.8.4.2
DBLINKS     CAS: 9004-10-8
            PubChem: 3989
            NIKKAJI: J2.730.443E
///
ENTRY       C00725                      Compound
NAME        Lipoate;
            Lipoic acid;
            alpha-Lipoic acid;
            Thioctic acid
FORMULA     C8H14O2S2
MASS        206.0435
REMARK      Same as: D00086
REACTION    R02825 R07770
PATHWAY     ko00785  Lipoic acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.1.12        1.21.4.1        2.7.7.63
DBLINKS     CAS: 62-46-4
            PubChem: 3990
            ChEBI: 30314
            3DMET: B00160
            NIKKAJI: J38.321J
ATOM        12
            1   S3x S    31.8606  -11.4177
            2   S3x S    30.4596  -11.4177
            3   C1x C    30.0268  -12.7501
            4   C1x C    31.1601  -13.5736
            5   C1y C    32.2935  -12.7501
            6   C1b C    33.4942  -13.4491
            7   C1b C    34.7075  -12.7486
            8   C1b C    35.9207  -13.4491
            9   C1b C    37.1339  -12.7486
            10  C6a C    38.3473  -13.4491
            11  O6a O    39.5605  -12.7486
            12  O6a O    38.3473  -14.8501
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
///
ENTRY       C00726                      Compound
NAME        Nitrile;
            R-CN
FORMULA     CNR
REACTION    R00540 R02826 R02827 R02828 R02829 R08511
PATHWAY     ko00460  Cyanoamino acid metabolism
            ko00910  Nitrogen metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-       2.5.1.18        3.5.5.1         3.5.5.2
            3.5.5.5         3.5.5.7         4.2.1.84        4.99.1.5
DBLINKS     PubChem: 3991
            ChEBI: 18379
ATOM        3
            1   C3b C    27.5100  -18.5500
            2   N3a N    28.7211  -17.8478
            3   R   R    26.2989  -19.2522
BOND        2
            1     1   2 3
            2     1   3 1
///
ENTRY       C00727                      Compound
NAME        Orcinol;
            5-Methyl-1,3-benzenediol;
            5-Methylresorcinol;
            3,5-Toluenediol;
            3,5-Dihydroxytoluene
FORMULA     C7H8O2
MASS        124.0524
REACTION    R02830 R02831
ENZYME      1.14.13.6       4.1.1.58
DBLINKS     CAS: 504-15-4
            PubChem: 3992
            ChEBI: 16536
            KNApSAcK: C00002661
            3DMET: B00161
            NIKKAJI: J6.215D
ATOM        9
            1   C8y C    20.9105  -17.5739
            2   C8x C    20.9105  -16.1661
            3   C8x C    22.1137  -18.2844
            4   C1a C    19.7008  -18.2651
            5   C8y C    22.1137  -15.4684
            6   C8y C    23.3360  -17.5739
            7   C8x C    23.3360  -16.1661
            8   O1a O    22.1137  -14.0796
            9   O1a O    24.5455  -18.2651
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6   7 2
///
ENTRY       C00729                      Compound
NAME        Tropine;
            3alpha-Tropanol
FORMULA     C8H15NO
MASS        141.1154
REMARK
REACTION    R02832 R03563 R03564 R06735 R08432 R08712
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.206       2.3.1.185       2.3.1.-         3.1.1.10
DBLINKS     CAS: 120-29-6
            PubChem: 3994
            ChEBI: 15884
            KNApSAcK: C00002306
            3DMET: B04719
            NIKKAJI: J265.579I
ATOM        10
            1   C1y C    26.7790  -17.8747
            2   N1y N    25.6695  -17.4081
            3   C1x C    28.5524  -17.8643
            4   C1x C    25.7991  -18.8443
            5   C1y C    26.7739  -18.9947
            6   C1y C    29.3872  -19.5599
            7   C1x C    25.7991  -19.5650
            8   C1x C    28.4124  -18.9947
            9   O1a O    29.3717  -20.9236
            10  C1a C    25.6610  -16.1662
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1 #Down
            9     5   7 1
            10    6   8 1
            11    2  10 1
///
ENTRY       C00731                      Compound
NAME        28S rRNA
DBLINKS     PubChem: 3995
///
ENTRY       C00732                      Compound
NAME        Ubenimex
FORMULA     C16H24N2O4
MASS        308.1736
REMARK      Same as: D00087
DBLINKS     CAS: 58970-76-6
            PubChem: 3996
            KNApSAcK: C00018078
            NIKKAJI: J12.831G
ATOM        22
            1   C8y C    21.0218  -17.3362
            2   C1b C    22.2127  -18.0230
            3   C8x C    19.8246  -18.0419
            4   C8x C    21.0218  -15.9563
            5   C1c C    23.3973  -17.3362
            6   C8x C    18.6336  -17.3362
            7   C8x C    19.8246  -15.2695
            8   C1c C    24.5881  -18.0166
            9   N1a N    23.3469  -15.9998
            10  C8x C    18.6336  -15.9563
            11  C5a C    25.7728  -17.3300
            12  N1b N    27.6188  -17.9915
            13  O5a O    25.7664  -16.0262
            14  C1c C    28.8854  -17.3300
            15  C1b C    30.0700  -18.0166
            16  C6a C    28.9107  -15.9626
            17  C1c C    30.0762  -19.3840
            18  O6a O    27.7261  -15.2822
            19  O6a O    30.0952  -15.2758
            20  C1a C    31.2608  -20.0709
            21  C1a C    28.8917  -20.0709
            22  O1a O    24.5922  -19.4331
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    7  10 2
            11   11  12 1
            12   11  13 2
            13   14  12 1 #Up
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21    8  11 1
            22    8  22 1 #Up
///
ENTRY       C00734                      Compound
NAME        Chitosan;
            beta-1,4-Poly-D-glucosamine
FORMULA     C12H24N2O9(C6H11NO4)n
REMARK      Same as: G10536
REACTION    R02333 R02833 R08715
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      3.2.1.132       3.2.1.165       3.5.1.41
DBLINKS     PubChem: 3997
            ChEBI: 16261
            NIKKAJI: J203.725D
ATOM        34
            1   C1y C    11.2000  -24.5700
            2   C1y C    11.2000  -25.9700
            3   C1y C    12.4124  -26.6700
            4   C1y C    13.6249  -25.9700
            5   C1y C    13.6249  -24.5700
            6   O2x O    12.4124  -23.8700
            7   C1b C     9.9876  -23.8700
            8   O2a O    14.8560  -23.8590
            9   O1a O    12.4124  -28.0698
            10  C1y C    16.9084  -22.5990
            11  C1y C    18.1492  -23.3155
            12  C1y C    19.3617  -22.6157
            13  C1y C    19.3619  -21.2157
            14  O2x O    18.1211  -20.4991
            15  C1y C    16.9086  -21.1990
            16  O2a O    20.5979  -20.5021
            17  C1y C    22.5803  -19.2421
            18  C1y C    23.8183  -19.9571
            19  C1y C    25.0308  -19.2573
            20  C1y C    25.0310  -17.8573
            21  O2x O    23.7930  -17.1423
            22  C1y C    22.5805  -17.8421
            23  O1a O    18.1490  -24.7099
            24  C1b C    15.7246  -20.5151
            25  C1b C    21.3938  -17.1566
            26  O1a O    23.8180  -21.3499
            27  O1a O    26.2683  -17.1429
            28  N1a N    26.2616  -19.9684
            29  N1a N    20.5925  -23.3269
            30  N1a N    14.8560  -26.6810
            31  O1a O     9.9876  -26.6700
            32  O1a O     8.7921  -24.5604
            33  O1a O    14.5334  -21.2027
            34  O1a O    20.2038  -17.8434
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     5   8 1 #Up
            9     3   9 1 #Up
            10   10   8 1 #Down
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   13  16 1 #Up
            18   17  16 1 #Down
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   11  23 1 #Up
            26   15  24 1 #Up
            27   22  25 1 #Up
            28   18  26 1 #Up
            29   20  27 1 #Up
            30   19  28 1 #Down
            31   12  29 1 #Down
            32    4  30 1 #Down
            33    2  31 1 #Down
            34    7  32 1
            35   24  33 1
            36   25  34 1
BRACKET     1    16.3100  -24.0800   16.3100  -22.2600
            1    20.9300  -19.2500   20.9300  -21.0700
            1  n
  ORIGINAL  1   10  11  12  13  14  15  16  23  24  29  33
  REPEAT    1
///
ENTRY       C00735                      Compound
NAME        Cortisol;
            Hydrocortisone;
            11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione;
            Kendall's compound F;
            Reichstein's substance M
FORMULA     C21H30O5
MASS        362.2093
REMARK      Same as: D00088
COMMENT     glucocorticoid
REACTION    R02834 R02836 R02837 R02838 R02839 R02840 R02841 R02843
            R08995
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
            ko04960  Aldosterone-regulated sodium reabsorption
            ko05200  Pathways in cancer
            ko05215  Prostate cancer
            map07225  Glucocorticoid and meneralocorticoid receptor agonists/antagonists
ENZYME      1.1.1.145       1.1.1.146       1.1.1.-         1.3.1.3
            1.14.15.4       1.14.99.10      2.3.1.27        2.8.2.18
            5.3.3.1
DBLINKS     CAS: 50-23-7
            PubChem: 3998
            ChEBI: 17650
            LipidBank: SST0244
            PDB-CCD: HCY
            3DMET: B01319
            NIKKAJI: J1.908I
ATOM        26
            1   C1y C    25.3915  -16.8055
            2   C1y C    24.2081  -17.4875
            3   C1z C    25.3915  -15.4414
            4   C1x C    27.7583  -16.8055
            5   C1y C    23.0247  -16.8055
            6   C1x C    24.1965  -18.8575
            7   C1z C    26.5809  -14.7535
            8   C1x C    24.2081  -14.7535
            9   C1a C    25.3858  -14.0713
            10  C1x C    27.7583  -15.4414
            11  C1z C    21.8356  -17.4875
            12  C1y C    23.0247  -15.4414
            13  C1x C    23.0247  -19.5395
            14  C5a C    26.5866  -13.3893
            15  C2y C    21.8356  -18.8575
            16  C1x C    20.6579  -16.8055
            17  C1a C    21.8239  -16.1233
            18  O1a O    21.8356  -14.7535
            19  C1b C    27.7643  -12.7072
            20  O5a O    25.3975  -12.7072
            21  C2x C    20.6579  -19.5395
            22  C1x C    19.4687  -17.4875
            23  O1a O    28.9534  -13.3951
            24  C5x C    19.4687  -18.8575
            25  O5x O    18.2853  -19.5395
            26  O1a O    27.9332  -14.3911
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1 #Up
            18   14  19 1
            19   14  20 2
            20   15  21 2
            21   16  22 1
            22   19  23 1
            23   21  24 1
            24   24  25 2
            25    7  10 1
            26    8  12 1
            27   13  15 1
            28   22  24 1
            29    7  26 1 #Down
///
ENTRY       C00736                      Compound
NAME        Cysteine;
            2-Amino-3-mercaptopropionic acid
FORMULA     C3H7NO2S
MASS        121.0197
REACTION    R01109 R02818 R02846
PATHWAY     ko00460  Cyanoamino acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.8.4.4         4.4.1.1 (E)     4.4.1.9
DBLINKS     CAS: 3374-22-9
            PubChem: 3999
            ChEBI: 15356
            KNApSAcK: C00001351 C00007323
            3DMET: B00162
            NIKKAJI: J221.223D
ATOM        7
            1   C1c C    24.5158  -15.4381
            2   C6a C    23.3475  -14.6905
            3   C1b C    25.7307  -14.7371
            4   N1a N    24.4926  -16.8400
            5   O6a O    22.1326  -15.3446
            6   O6a O    23.3475  -13.2886
            7   S1a S    26.9456  -15.4849
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C00737                      Compound
NAME        D-Aldose;
            D-Aldose1;
            D-Aldose2
FORMULA     C6H12O6
MASS        180.0634
COMMENT     generic compound in reaction hierarchy
REACTION    R02847 R04422
ENZYME      1.1.1.121       2.4.1.162
DBLINKS     PubChem: 4000
            ChEBI: 16362
ATOM        12
            1   C1y C    25.2584  -17.0974
            2   C1y C    25.2584  -18.4979
            3   O2x O    26.4663  -16.3972
            4   C1b C    24.0446  -16.3972
            5   C1y C    26.4663  -19.1981
            6   O1a O    24.0446  -19.1981
            7   C1y C    27.6858  -17.0974
            8   O1a O    22.9826  -17.3076
            9   C1y C    27.6858  -18.4979
            10  O1a O    26.4663  -20.5985
            11  O1a O    28.8937  -16.3972
            12  O1a O    28.8937  -19.1981
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1 #Either
            11    9  12 1
            12    7   9 1
///
ENTRY       C00738                      Compound
NAME        D-Hexose;
            Hexose
FORMULA     C6H12O6
MASS        180.0634
COMMENT     generic compound in reaction hierarchy
REACTION    R02848 R02849 R02850 R03148 R03841
ENZYME      2.7.1.1         2.7.1.61        2.7.1.62
DBLINKS     PubChem: 4001
            ChEBI: 4194
            NIKKAJI: J1.257.525D
ATOM        12
            1   C1y C    21.5600  -14.8021
            2   C1y C    21.5600  -16.2119
            3   O2x O    22.7647  -14.1035
            4   C1b C    20.3554  -14.1035
            5   C1y C    22.7647  -16.9232
            6   O1a O    20.3489  -16.8976
            7   C1y C    23.9887  -14.8021
            8   O1a O    19.1441  -14.8021
            9   C1y C    23.9887  -16.2119
            10  O1a O    22.7647  -18.3137
            11  O1a O    25.1934  -14.0972
            12  O1a O    25.1999  -16.9039
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12    7   9 1
///
ENTRY       C00739                      Compound
NAME        D-Lysine;
            D-2,6-Diaminohexanoic acid
FORMULA     C6H14N2O2
MASS        146.1055
REMARK
REACTION    R00460 R02851 R02852
PATHWAY     ko00310  Lysine degradation
ENZYME      2.6.1.21        5.1.1.5         5.1.1.9         5.4.3.4
DBLINKS     CAS: 923-27-3
            PubChem: 4002
            ChEBI: 16855
            PDB-CCD: DLY
            3DMET: B01320
            NIKKAJI: J9.203G
ATOM        10
            1   C1c C    23.7745  -16.2289
            2   C1b C    24.9897  -15.5511
            3   C6a C    22.6236  -15.4810
            4   N1a N    23.8154  -17.6369
            5   C1b C    26.1991  -16.2639
            6   O6a O    21.3967  -16.1647
            7   O6a O    22.5768  -14.0787
            8   C1b C    27.4262  -15.5803
            9   C1b C    28.6356  -16.2990
            10  N1a N    29.8625  -15.6153
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
///
ENTRY       C00740                      Compound
NAME        D-Serine
FORMULA     C3H7NO3
MASS        105.0426
REMARK
REACTION    R00221 R00589 R02853 R02854
PATHWAY     ko00260  Glycine, serine and threonine metabolism
ENZYME      3.1.3.3         4.3.1.18        5.1.1.10        5.1.1.18
DBLINKS     CAS: 312-84-5
            PubChem: 4003
            ChEBI: 16523
            PDB-CCD: DSN
            3DMET: B00163
            NIKKAJI: J1.196G
ATOM        7
            1   C1c C    25.6261  -16.2057
            2   C6a C    24.4745  -15.4573
            3   C1b C    26.8538  -15.5218
            4   N1a N    25.6670  -17.6088
            5   O6a O    23.2526  -16.1414
            6   O6a O    24.4977  -14.0485
            7   O1a O    28.0639  -16.2408
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C00741                      Compound
NAME        Diacetyl;
            Biacetyl;
            Dimethylglyoxal;
            2,3-Butanedione
FORMULA     C4H6O2
MASS        86.0368
REACTION    R02343 R02855 R02856 R09078
PATHWAY     ko00650  Butanoate metabolism
ENZYME      1.1.1.303       1.1.1.304
DBLINKS     CAS: 431-03-8
            PubChem: 4004
            ChEBI: 16583
            3DMET: B00164
            NIKKAJI: J2.586K
ATOM        6
            1   C5a C    21.5154  -15.8226
            2   C5a C    22.7246  -16.5174
            3   C1a C    20.2994  -16.5174
            4   O5a O    21.5154  -14.4903
            5   C1a C    23.9406  -15.8226
            6   O5a O    22.7246  -18.0597
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
///
ENTRY       C00742                      Compound
NAME        Fluoride;
            F-;
            Fluoride ion
FORMULA     F
MASS        18.9984
DBLINKS     CAS: 7782-41-4
            PubChem: 4005
            ChEBI: 17051
            PDB-CCD: F
            NIKKAJI: J95.197H
ATOM        1
            1   X   F    27.5100  -18.5500 #-
BOND        0
///
ENTRY       C00744            PK        Compound
NAME        Macrocin;
            Tylosin C
FORMULA     C45H75NO17
MASS        901.5035
SEQUENCE    0 Mtk  1 Mtd  2 Mtd  3 Man  4 Mte  5 Etk  6 Mtk  7 Man
  GENE      0-2 tylG [UP:O33954]; 3 tylG [UP:O33955]; 4-5 tylG [UP:O33956];
            6 tylG [UP:O33957]; 7 tylG [UP:O33958]
  ORGANISM  Streptomyces fradiae
REMARK
REACTION    R02858 R02859
PATHWAY     ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.101       2.1.1.102
DBLINKS     CAS: 11049-15-3
            PubChem: 4006
            ChEBI: 17371
            KNApSAcK: C00018716
            3DMET: B01321
            NIKKAJI: J147.592D
ATOM        63
            1   C1y C    28.4971  -18.4932
            2   C1y C    29.6061  -19.1409
            3   O2a O    27.4932  -19.7538
            4   C1y C    28.4971  -17.2149
            5   C1y C    30.7209  -18.4932
            6   N1c N    29.6061  -20.4192
            7   C1y C    25.8764  -21.0087
            8   O2x O    29.6061  -16.5729
            9   C1a C    27.3940  -16.5729
            10  C1y C    30.7209  -17.2149
            11  O1a O    31.8356  -19.1409
            12  C1a C    28.4563  -21.5339
            13  C1a C    30.9192  -21.6858
            14  C1x C    25.8764  -22.2868
            15  O2x O    24.7500  -20.3725
            16  O2a O    32.6645  -15.2772
            17  C1z C    24.7500  -22.9347
            18  C1y C    23.6410  -21.0087
            19  C1y C    30.6741  -12.7848
            20  C1y C    23.6410  -22.2868
            21  C1a C    25.6897  -23.9444
            22  O1a O    23.8978  -24.0495
            23  C1a C    22.5437  -20.3725
            24  C1y C    30.6625  -11.4775
            25  C1y C    29.5418  -13.4561
            26  O1a O    22.5437  -22.9347
            27  C1x C    29.5243  -10.8414
            28  C1b C    31.7715  -10.8297
            29  C1y C    29.5477  -14.7752
            30  C1a C    28.5205  -12.5633
            31  C1y C    29.5243   -9.5398
            32  C4a C    32.8862  -11.4600
            33  C1x C    28.4037  -15.4348
            34  O1a O    30.6625  -15.4114
            35  C5x C    28.3979   -8.9094
            36  C1a C    30.6333   -8.9035
            37  O4a O    33.9893  -10.8121
            38  C7x C    27.2713  -14.7344
            39  C2x C    27.2889   -9.5398
            40  O5x O    28.3979   -7.6195
            41  O7x O    26.1332  -15.3938
            42  O6a O    27.3298  -13.5144
            43  C2x C    27.2889  -10.8414
            44  C1y C    25.0244  -14.7168
            45  C2y C    26.0866  -11.4775
            46  C1y C    25.0068  -13.4268
            47  C1b C    23.8803  -15.3764
            48  C2x C    26.1391  -12.7674
            49  C1a C    25.0477  -10.8414
            50  C1b C    23.8920  -12.7791
            51  C1a C    23.8746  -16.6604
            52  O2a O    22.3687  -13.9055
            53  C1y C    20.5593  -15.3121
            54  C1y C    20.5593  -16.5903
            55  O2x O    19.4505  -14.6701
            56  C1y C    19.4505  -17.2383
            57  O2a O    21.6800  -17.2383
            58  C1y C    18.3355  -15.3121
            59  C1y C    18.3355  -16.5903
            60  O1a O    19.4505  -18.5163
            61  C1a C    22.4562  -18.5106
            62  C1a C    17.2325  -14.6701
            63  O1a O    17.2325  -17.2383
BOND        66
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15   10  16 1 #Up
            16   14  17 1
            17   15  18 1
            18   19  16 1 #Down
            19   17  20 1
            20   17  21 1 #Down
            21   17  22 1 #Up
            22   18  23 1 #Down
            23   19  24 1
            24   19  25 1
            25   20  26 1 #Up
            26   24  27 1
            27   24  28 1 #Down
            28   25  29 1
            29   25  30 1 #Down
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1 #Down
            36   32  37 2
            37   33  38 1
            38   35  39 1
            39   35  40 2
            40   38  41 1
            41   38  42 2
            42   39  43 2
            43   41  44 1
            44   43  45 1
            45   44  46 1
            46   44  47 1 #Down
            47   45  48 2
            48   45  49 1
            49   46  50 1 #Up
            50   47  51 1
            51   50  52 1
            52   53  52 1 #Up
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 1 #Down
            57   55  58 1
            58   56  59 1
            59   56  60 1 #Down
            60   57  61 1
            61   58  62 1 #Up
            62   59  63 1 #Down
            63    8  10 1
            64   18  20 1
            65   46  48 1
            66   58  59 1
///
ENTRY       C00745                      Compound
NAME        Nicotine;
            (S)-3-(1-methylpyrrolidin-2-yl)pyridine;
            (S)-Nicotine
FORMULA     C10H14N2
MASS        162.1157
REMARK      Same as: D03365
COMMENT     Source: Solanaceae [TAX:4070]
REACTION    R02861 R06738
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 54-11-5
            PubChem: 4007
            ChEBI: 17688
            KNApSAcK: C00002057
            PDB-CCD: NCT
            3DMET: B01322
            NIKKAJI: J9.266E
ATOM        12
            1   C8x C    29.1900  -17.5700
            2   C8x C    29.1900  -18.9700
            3   N5x N    30.3800  -19.6700
            4   C8x C    31.6400  -18.9700
            5   C8y C    31.6400  -17.5700
            6   C8x C    30.3800  -16.8700
            7   C1y C    32.8300  -16.8700
            8   C1x C    34.1600  -17.2200
            9   C1x C    35.0000  -16.1000
            10  C1x C    34.0900  -14.9800
            11  N1y N    32.8300  -15.4700
            12  C1a C    31.6400  -14.7000
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   5 1 #Up
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13   11  12 1
///
ENTRY       C00746            Peptide   Compound
NAME        Oxytocin;
            Ocytocin;
            OT;
            OXT
FORMULA     C43H66N12O12S2
MASS        1006.4365
SEQUENCE    Cys Tyr Ile Gln Asn Cys Pro Leu Gly (Disulfide bridge: 1-6)
  ORGANISM  Human [HSA:5020]
REMARK      Same as: D00089
COMMENT     Posterior pituitary hormone
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
DBLINKS     CAS: 50-56-6
            PubChem: 4008
            ChEBI: 7872
            3DMET: B01323
            NIKKAJI: J1.360I
ATOM        69
            1   C8x C    17.5700  -10.0800
            2   C8y C    17.5700  -11.4800
            3   C8x C    18.7600  -12.1800
            4   C8x C    20.0200  -11.4800
            5   C8y C    20.0200  -10.0800
            6   C8x C    18.7600   -9.3800
            7   O1a O    16.3800  -12.1800
            8   C1b C    21.2100   -9.3800
            9   C1y C    22.9600  -10.0800
            10  C5x C    24.1500   -9.3800
            11  N1x N    22.9600  -11.4800
            12  N1x N    25.3400  -10.0800
            13  O5x O    24.1500   -7.9800
            14  C5x C    21.7700  -12.1800
            15  C1y C    21.7700  -13.5800
            16  O5x O    20.5800  -11.4800
            17  N1a N    20.5800  -14.2800
            18  C1x C    22.9600  -14.2800
            19  S3x S    22.9600  -15.6800
            20  S3x S    24.1500  -16.3800
            21  C1x C    25.3400  -15.6800
            22  C1y C    26.5300  -16.3800
            23  N1x N    27.7200  -15.6800
            24  C5a C    26.5300  -17.7800
            25  O5a O    25.3400  -18.4800
            26  N1y N    27.7200  -18.4800
            27  C1y C    27.7200  -19.8800
            28  C1x C    29.0500  -20.3000
            29  C1x C    29.8900  -19.1800
            30  C1x C    29.0500  -18.0600
            31  C5a C    26.6000  -20.7200
            32  N1b N    25.3400  -20.1600
            33  O5a O    26.6000  -22.1200
            34  C5a C    22.9600  -20.1600
            35  C1c C    24.1500  -20.8600
            36  C1b C    24.1500  -22.2600
            37  C1c C    22.9600  -22.9600
            38  C1a C    21.7700  -22.2600
            39  C1a C    22.9600  -24.3600
            40  N1b N    21.7700  -20.8600
            41  O5a O    22.9600  -18.7600
            42  C1b C    20.5800  -20.1600
            43  C5a C    19.3900  -20.8600
            44  N1a N    18.2000  -20.1600
            45  O5a O    19.3900  -22.2600
            46  C5x C    27.7200  -14.2800
            47  O5x O    26.5300  -13.5800
            48  C1y C    28.9100  -13.5800
            49  N1x N    28.9100  -12.1800
            50  C5x C    30.1000  -11.4800
            51  O5x O    31.3600  -12.1800
            52  C1y C    30.1000  -10.0800
            53  N1x N    28.9100   -9.3800
            54  C5x C    27.7200  -10.0800
            55  C1y C    26.5300   -9.3800
            56  O5x O    27.7200  -11.4800
            57  C1c C    26.5300   -7.9800
            58  C1b C    27.7200   -7.2800
            59  C1a C    28.9100   -7.9800
            60  C1a C    25.3400   -7.2800
            61  C1b C    30.1700  -14.2800
            62  C1b C    31.2900   -9.3800
            63  C1b C    32.5500  -10.0800
            64  C5a C    33.7400   -9.3100
            65  N1a N    34.9300  -10.0100
            66  O5a O    33.7400   -7.9100
            67  C5a C    30.1700  -15.6800
            68  N1a N    31.3600  -16.3800
            69  O5a O    28.9800  -16.3800
BOND        71
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     9   8 1 #Up
            10    9  10 1
            11    9  11 1
            12   10  12 1
            13   10  13 2
            14   11  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1 #Down
            18   15  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   22  24 1 #Down
            25   24  25 2
            26   24  26 1
            27   26  27 1
            28   27  28 1 #Up
            29   28  29 1
            30   29  30 1
            31   26  30 1
            32   27  31 1
            33   31  32 1
            34   31  33 2
            35   34  35 1
            36   35  32 1
            37   35  36 1 #Up
            38   36  37 1
            39   37  38 1
            40   37  39 1
            41   34  40 1
            42   34  41 2
            43   40  42 1
            44   42  43 1
            45   43  44 1
            46   43  45 2
            47   23  46 1
            48   46  47 2
            49   46  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 2
            53   50  52 1
            54   52  53 1
            55   53  54 1
            56   55  54 1 #Up
            57   55  12 1
            58   54  56 2
            59   55  57 1
            60   57  58 1
            61   58  59 1
            62   57  60 1 #Up
            63   48  61 1 #Up
            64   52  62 1 #Up
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   64  66 2
            69   61  67 1
            70   67  68 1
            71   67  69 2
///
ENTRY       C00747                      Compound
NAME        Pyridine;
            Azabenzene
FORMULA     C5H5N
MASS        79.0422
REACTION    R02862 R02863
ENZYME      2.1.1.87        2.5.1.2
DBLINKS     CAS: 110-86-1
            PubChem: 4009
            ChEBI: 16227
            PDB-CCD: 0PY
            3DMET: B00165
            NIKKAJI: J2.883E
ATOM        6
            1   C8x C    22.1137  -17.5802
            2   C8x C    20.9141  -16.8719
            3   C8x C    23.3324  -16.8719
            4   C8x C    20.9141  -15.4681
            5   C8x C    23.3324  -15.4681
            6   N5x N    22.1137  -14.7726
BOND        6
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
///
ENTRY       C00748                      Compound
NAME        Siroheme
FORMULA     C42H44FeN4O16
MASS        916.2102
REACTION    R02864
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.7.1.4 (C)     1.7.7.1 (C)     1.8.99.3 (C)    4.99.1.4
DBLINKS     PubChem: 4010
            ChEBI: 28599
            KNApSAcK: C00007626
            3DMET: B01324
ATOM        63
            1   C8y C    26.1460  -15.8483
            2   C1y C    24.9354  -15.2027
            3   C8x C    27.4057  -15.3830
            4   N5x N    25.9320  -17.1935
            5   C1z C    23.9459  -16.1700
            6   C1b C    24.9530  -13.8340
            7   C8y C    28.6223  -15.8950
            8   C8y C    24.5750  -17.4100
            9   C1b C    22.1757  -16.6448
            10  C1a C    23.4266  -14.8927
            11  C1b C    23.7705  -13.1405
            12  C1z C    29.7978  -15.1969
            13  N4y N    28.9136  -17.2345
            14  C8x C    23.9167  -18.6675
            15  C6a C    21.3302  -15.6627
            16  C6a C    23.7880  -11.7769
            17  C1y C    30.8296  -16.1115
            18  C1b C    29.7921  -13.8108
            19  C1a C    28.4820  -14.4077
            20  C8y C    30.2763  -17.3630
            21  C8y C    24.5750  -19.9189
            22  O6a O    22.5264  -10.9073
            23  O6a O    24.9822  -11.1029
            24  C1b C    32.1981  -16.1058
            25  C6a C    30.9874  -13.1231
            26  C8x C    30.7886  -18.6324
            27  C8y C    23.9459  -21.1541
            28  N4y N    25.9262  -20.1235
            29  C1b C    32.8741  -14.9043
            30  O6a O    30.9874  -11.7603
            31  O6a O    32.1747  -13.8049
            32  C8y C    30.2412  -19.8954
            33  C8y C    24.9296  -22.1038
            34  C1b C    22.6007  -21.3751
            35  C8y C    26.1403  -21.4805
            36  C6a C    34.2485  -14.8927
            37  C8y C    30.8354  -21.1484
            38  N5x N    28.8843  -20.0885
            39  C1b C    24.9179  -23.4782
            40  C6a C    22.1165  -22.6502
            41  C8x C    27.4057  -21.9457
            42  O6a O    34.9236  -13.7054
            43  O6a O    34.9410  -16.0881
            44  C8y C    29.8329  -22.0805
            45  C1b C    32.1571  -20.7880
            46  C8y C    28.6339  -21.4336
            47  C1b C    23.7191  -24.1648
            48  O6a O    20.7713  -22.8842
            49  O6a O    22.9842  -23.7112
            50  C1b C    29.9674  -23.4432
            51  C6a C    33.1304  -21.7425
            52  C6a C    23.7134  -25.5452
            53  C1b C    31.2188  -24.0140
            54  O6a O    34.4522  -21.3810
            55  O6a O    32.7864  -23.0772
            56  O6a O    22.5307  -26.2212
            57  O6a O    24.8885  -26.2328
            58  C6a C    31.3477  -25.3827
            59  O6a O    30.2237  -26.1686
            60  O6a O    32.6051  -25.9476
            61  Z   Fe   27.3236  -18.7267
            62  O6a O    21.7604  -14.4438
            63  O6a O    20.0612  -15.9067
BOND        68
            1     1   3 1
            2     1   4 2
            3     2   5 1
            4     2   6 1 #Down
            5     3   7 2
            6     4   8 1
            7     5   9 1 #Up
            8     5  10 1 #Down
            9     6  11 1
            10    7  12 1
            11    7  13 1
            12    8  14 2
            13    9  15 1
            14   11  16 1
            15   12  17 1
            16   12  18 1 #Up
            17   12  19 1 #Down
            18   13  20 1
            19   14  21 1
            20   16  22 1
            21   16  23 2
            22   17  24 1 #Down
            23   18  25 1
            24   20  26 2
            25   21  27 2
            26   21  28 1
            27   24  29 1
            28   25  30 1
            29   25  31 2
            30   26  32 1
            31   27  33 1
            32   27  34 1
            33   28  35 1
            34   29  36 1
            35   32  37 1
            36   32  38 2
            37   33  39 1
            38   34  40 1
            39   35  41 1
            40   36  42 1
            41   36  43 2
            42   37  44 2
            43   37  45 1
            44   38  46 1
            45   39  47 1
            46   40  48 1
            47   40  49 2
            48   44  50 1
            49   45  51 1
            50   47  52 1
            51   50  53 1
            52   51  54 1
            53   51  55 2
            54   52  56 1
            55   52  57 2
            56   53  58 1
            57   58  59 1
            58   58  60 2
            59    5   8 1
            60   17  20 1
            61   33  35 2
            62   41  46 2
            63   44  46 1
            64   13  61 1
            65   28  61 1
            66   15  62 2
            67    1   2 1
            68   15  63 1
///
ENTRY       C00750                      Compound
NAME        Spermine;
            N,N'-Bis(3-aminopropyl)-1,4-butanediamine
FORMULA     C10H26N4
MASS        202.2157
REACTION    R02869 R08352 R09076
PATHWAY     ko00330  Arginine and proline metabolism
            ko00410  beta-Alanine metabolism
            ko00480  Glutathione metabolism
            ko01100  Metabolic pathways
ENZYME      1.5.3.16        1.5.3.17        2.5.1.16        2.5.1.22
            6.3.1.9
DBLINKS     CAS: 71-44-3
            PubChem: 4012
            ChEBI: 15746
            KNApSAcK: C00001432
            PDB-CCD: SPM
            3DMET: B01325
            NIKKAJI: J5.246I
ATOM        14
            1   N1a N    20.5800  -17.0800
            2   C1b C    21.7924  -16.3800
            3   C1b C    23.0049  -17.0800
            4   C1b C    24.2173  -16.3800
            5   N1b N    25.4297  -17.0800
            6   C1b C    26.6422  -16.3800
            7   C1b C    27.8546  -17.0800
            8   C1b C    29.0670  -16.3800
            9   C1b C    30.2795  -17.0800
            10  N1b N    31.4919  -16.3800
            11  C1b C    32.7044  -17.0800
            12  C1b C    33.9168  -16.3800
            13  C1b C    35.1292  -17.0800
            14  N1a N    36.3417  -16.3800
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
///
ENTRY       C00751                      Compound
NAME        Squalene;
            Spinacene;
            Supraene
FORMULA     C30H50
MASS        410.3913
REMARK
REACTION    R02872 R02873 R02874 R02875 R02876 R06223 R07322 R07323
            R08535
PATHWAY     ko00100  Steroid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.99.7       2.5.1.21        5.4.99.17
DBLINKS     CAS: 111-02-4
            PubChem: 4013
            ChEBI: 15440
            LIPIDMAPS: LMPR0106010002
            LipidBank: SST0122
            KNApSAcK: C00003755
            3DMET: B00166
            NIKKAJI: J5.103I
ATOM        30
            1   C2c C    11.2700  -23.7300
            2   C2b C    12.4824  -23.0300
            3   C1b C    13.6949  -23.7300
            4   C1b C    14.9073  -23.0300
            5   C2c C    16.1197  -23.7300
            6   C2b C    17.3322  -23.0300
            7   C1b C    18.5446  -23.7300
            8   C1b C    19.7570  -23.0300
            9   C2c C    20.9695  -23.7300
            10  C2b C    22.1819  -23.0300
            11  C1b C    23.3944  -23.7300
            12  C1b C    24.6068  -23.0300
            13  C2b C    25.8192  -23.7300
            14  C2c C    27.0317  -23.0300
            15  C1b C    28.2441  -23.7300
            16  C1b C    29.4565  -23.0300
            17  C2b C    30.6690  -23.7300
            18  C2c C    31.8814  -23.0300
            19  C1b C    33.0938  -23.7300
            20  C1b C    34.3063  -23.0300
            21  C2b C    35.5187  -23.7300
            22  C1a C    10.0576  -23.0300
            23  C1a C    11.2700  -25.1300
            24  C2c C    36.7094  -23.0423
            25  C1a C    37.8946  -23.7263
            26  C1a C    36.7095  -21.6303
            27  C1a C    16.1197  -25.1299
            28  C1a C    20.9695  -25.1297
            29  C1a C    27.0317  -21.6300
            30  C1a C    31.8814  -21.6304
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    1  22 1
            22    1  23 1
            23   21  24 2
            24   24  25 1
            25   24  26 1
            26    5  27 1
            27    9  28 1
            28   14  29 1
            29   18  30 1
///
ENTRY       C00752                      Compound
NAME        Thrombin
REMARK      Same as: D00090
DBLINKS     CAS: 9002-04-4
            PubChem: 4014
            NIKKAJI: J247.643F
///
ENTRY       C00753                      Compound
NAME        Tungsten
FORMULA     W
MASS        183.9509
PATHWAY     ko02010  ABC transporters
ENZYME      1.2.1.43 (C)    1.2.99.6 (C)
DBLINKS     CAS: 7440-33-7
            PubChem: 4015
            ChEBI: 27998
            PDB-CCD: W
            NIKKAJI: J54.229F
ATOM        1
            1   Z   W    27.5100  -18.5500
BOND        0
///
ENTRY       C00754                      Compound
NAME        Vanadate
ENZYME      3.4.21.53 (I)   3.6.3.8 (C)
DBLINKS     PubChem: 4016
            ChEBI: 30528
///
ENTRY       C00755                      Compound
NAME        4-Hydroxy-3-methoxy-benzaldehyde;
            Vanillin;
            Vanillaldehyde;
            4-Hydroxy-3-methoxybenzaldehyde
FORMULA     C8H8O3
MASS        152.0473
REMARK      Same as: D00091
REACTION    R00043 R02877 R05273 R05699 R05773 R08461
PATHWAY     ko00360  Phenylalanine metabolism
            ko00623  2,4-Dichlorobenzoate degradation
            map01061  Biosynthesis of phenylpropanoids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
ENZYME      1.1.3.38        1.2.1.67        1.2.3.9         1.13.11.43
            4.1.2.41
DBLINKS     CAS: 121-33-5
            PubChem: 4017
            ChEBI: 18346
            KNApSAcK: C00002683 C00029531
            PDB-CCD: V55
            3DMET: B00167
            NIKKAJI: J2.923H
ATOM        11
            1   C8y C    25.4479  -19.7481
            2   C8x C    25.4479  -18.3491
            3   C8y C    24.2422  -20.4445
            4   O2a O    26.6595  -20.4445
            5   C8y C    24.2422  -17.6467
            6   C8x C    23.0249  -19.7481
            7   O1a O    24.2422  -21.8493
            8   C8x C    23.0249  -18.3491
            9   C4a C    24.2422  -16.2478
            10  O4a O    23.0306  -15.5455
            11  C1a C    27.8804  -19.7365
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 1
            9     9  10 2
            10    6   8 2
            11    4  11 1
///
ENTRY       C00756                      Compound
NAME        1-Octanol
FORMULA     C8H18O
MASS        130.1358
REACTION    R02878 R02879
ENZYME      1.1.1.73        1.14.15.3
DBLINKS     CAS: 111-87-5
            PubChem: 4018
            ChEBI: 16188
            KNApSAcK: C00001264
            PDB-CCD: OC9
            3DMET: B00168
            NIKKAJI: J2.459G
ATOM        9
            1   C1b C    22.1200  -16.5496
            2   C1b C    20.9072  -15.8530
            3   C1b C    23.3328  -15.8530
            4   C1b C    19.6881  -16.5496
            5   C1b C    24.5519  -16.5496
            6   C1b C    18.4753  -15.8530
            7   C1b C    25.7647  -15.8530
            8   C1a C    17.2625  -16.5496
            9   O1a O    26.9775  -16.5496
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
///
ENTRY       C00757                      Compound
NAME        Berberine;
            Umbellatine
FORMULA     C20H18NO4
MASS        336.1236
REMARK
COMMENT     Berberine: major constituent of Coptis rhizome
REACTION    R00044 R02880 R07169
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.3.8         1.5.1.31        1.21.3.2
DBLINKS     CAS: 2086-83-1
            PubChem: 4019
            ChEBI: 16118
            KNApSAcK: C00001819
            PDB-CCD: BER
            3DMET: B00169
            NIKKAJI: J7.320B
ATOM        25
            1   C8y C    23.1048  -11.2046
            2   C8y C    23.1048  -12.6055
            3   C8x C    24.3179  -13.3059
            4   C8y C    25.5311  -12.6055
            5   C8y C    25.5311  -11.2046
            6   C8x C    24.3179  -10.5042
            7   C8y C    26.7443  -13.3059
            8   N5y N    27.9574  -12.6055 #+
            9   C1x C    27.9574  -11.2046
            10  C1x C    26.7443  -10.5042
            11  C8x C    26.7443  -14.7068
            12  C8y C    27.9574  -15.4072
            13  C8y C    29.1707  -14.7068
            14  C8x C    29.1707  -13.3059
            15  C8x C    27.9574  -16.8081
            16  C8x C    29.1707  -17.5085
            17  C8y C    30.3838  -16.8081
            18  C8y C    30.3838  -15.4072
            19  O2x O    21.7724  -10.7718
            20  C1x C    20.9490  -11.9051
            21  O2x O    21.7724  -13.0384
            22  O2a O    31.6011  -14.7045
            23  C1a C    32.7993  -15.3964
            24  O2a O    31.6011  -17.5108
            25  C1a C    32.7993  -16.8189
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 2
            17   12  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   13  18 1
            22    1  19 1
            23   19  20 1
            24   20  21 1
            25    2  21 1
            26   18  22 1
            27   22  23 1
            28   17  24 1
            29   24  25 1
///
ENTRY       C00758                      Compound
NAME        Bergaptol;
            5-Hydroxypsoralen;
            5-Hydroxyfuranocoumarin
FORMULA     C11H6O4
MASS        202.0266
REMARK
REACTION    R02882
PATHWAY     map01061  Biosynthesis of phenylpropanoids
ENZYME      2.1.1.69
DBLINKS     CAS: 486-60-2
            PubChem: 4020
            ChEBI: 17377
            KNApSAcK: C00000581
            3DMET: B00170
            NIKKAJI: J12.566K
ATOM        15
            1   C8y C    28.4200  -17.0100
            2   C8y C    28.4200  -15.6100
            3   C8y C    29.6100  -17.7100
            4   C8x C    27.2300  -17.7100
            5   C8x C    29.6100  -14.9100
            6   O7x O    27.1600  -14.9100
            7   C8y C    30.8000  -17.0100
            8   O1a O    29.6100  -19.0400
            9   C8x C    25.9700  -17.0100
            10  C8y C    30.8000  -15.6100
            11  C8y C    25.9700  -15.6100
            12  C8x C    32.1300  -17.4300
            13  O2x O    32.1300  -15.1900
            14  O6a O    24.7800  -14.9100
            15  C8x C    32.9700  -16.3100
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 2
            15    7  10 2
            16    9  11 1
            17   13  15 1
///
ENTRY       C00759                      Compound
NAME        Caldesmon
REACTION    R02884 R02885
ENZYME      2.7.11.17       3.1.3.55
DBLINKS     PubChem: 4021
///
ENTRY       C00760                      Compound
NAME        Cellulose;
            (1,4-beta-D-Glucosyl)n;
            (1,4-beta-D-Glucosyl)n+1;
            (1,4-beta-D-Glucosyl)n-1;
            1,4-beta-D-Glucan;
            Microcrystalline cellulose
FORMULA     (C6H10O5)n
REMARK      Same as: D00093 G10481
REACTION    R02886 R02887 R02888 R02889 R02890
PATHWAY     ko00500  Starch and sucrose metabolism
ENZYME      2.4.1.12        2.4.1.29        2.4.1.49        3.2.1.4
            3.2.1.21        3.2.1.91
DBLINKS     CAS: 9004-34-6
            PubChem: 4022
            ChEBI: 18246
            NIKKAJI: J203.734C J335.626D
ATOM        13
            1   C1y C    26.4600  -14.7000
            2   C1x C    26.4600  -16.1000
            3   C1y C    27.6724  -16.8000
            4   C1y C    28.8849  -16.1000
            5   C1y C    28.8849  -14.7000
            6   O2x O    27.6724  -14.0000
            7   C1b C    25.2476  -14.0000
            8   O1a O    30.1160  -13.9890
            9   O1a O    27.6724  -18.1998
            10  O1a O    30.1160  -16.8110
            11  Z   *    21.3276  -18.0600
            12  O1a O    24.0521  -14.6904
            13  Z   *    32.9312  -15.5247
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     5   8 1 #Up
            9     3   9 1 #Up
            10    4  10 1 #Down
            11    2  11 1 #Down
            12    7  12 1
            13    8  13 1
BRACKET     1    22.8900  -18.6200   22.8900  -13.3000
            1    31.6400  -13.3000   31.6400  -18.6200
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  12
  REPEAT    1
///
ENTRY       C00761                      Compound
NAME        Coniferin
FORMULA     C16H22O8
MASS        342.1315
REMARK
REACTION    R02594 R02595
PATHWAY     ko00940  Phenylpropanoid biosynthesis
ENZYME      2.4.1.111       3.2.1.126
DBLINKS     CAS: 531-29-3
            PubChem: 4023
            ChEBI: 16220
            KNApSAcK: C00002727
            3DMET: B01326
            NIKKAJI: J6.979E
ATOM        24
            1   C8y C    32.1650  -16.1995
            2   C8x C    32.1650  -17.6016
            3   C8x C    33.3792  -18.3026
            4   C8y C    34.5934  -17.6016
            5   C8y C    34.5934  -16.1995
            6   C8x C    33.3792  -15.4985
            7   O2a O    35.8263  -15.4875
            8   C1a C    35.8263  -14.0855
            9   O2a O    35.8263  -18.3136
            10  C2b C    30.9508  -15.4985
            11  C2b C    29.7536  -16.1899
            12  C1b C    28.5644  -15.5034
            13  C1y C    37.0405  -19.0147
            14  O2x O    37.0408  -20.4053
            15  C1y C    38.2552  -21.1061
            16  C1y C    39.4693  -20.4049
            17  C1y C    39.4690  -19.0143
            18  C1y C    38.2546  -18.3134
            19  C1b C    38.2554  -22.5088
            20  O1a O    39.4761  -23.2133
            21  O1a O    40.6736  -21.1001
            22  O1a O    40.6775  -18.3161
            23  O1a O    38.2543  -16.9006
            24  O1a O    28.5644  -14.1034
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     4   9 1
            10    1  10 1
            11   10  11 2
            12   11  12 1
            13   13   9 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   15  19 1 #Up
            21   19  20 1
            22   16  21 1 #Down
            23   17  22 1 #Up
            24   18  23 1 #Down
            25   12  24 1
///
ENTRY       C00762                      Compound
NAME        Cortisone;
            17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione;
            Kendall's compound E;
            Reichstein's substance Fa
FORMULA     C21H28O5
MASS        360.1937
REMARK      Same as: D07749
COMMENT     glucocorticoid
REACTION    R02834 R02836 R02892 R02893
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
            ko04960  Aldosterone-regulated sodium reabsorption
            ko05200  Pathways in cancer
            ko05215  Prostate cancer
            map07225  Glucocorticoid and meneralocorticoid receptor agonists/antagonists
ENZYME      1.1.1.146       1.1.1.-         1.3.1.3         1.3.1.4
DBLINKS     CAS: 53-06-5
            PubChem: 4024
            ChEBI: 16962
            LIPIDMAPS: LMST02030090
            LipidBank: SST0042
            3DMET: B01327
            NIKKAJI: J4.139D
ATOM        26
            1   C1x C     5.6756  -16.9748
            2   C5x C     5.6756  -18.3385
            3   C2x C     6.8565  -19.0203
            4   C2y C     8.0376  -18.3385
            5   C1z C     8.0376  -16.9748
            6   C1x C     6.8565  -16.2929
            7   C1x C     9.2185  -19.0203
            8   C1x C    10.3994  -18.3385
            9   C1y C    10.3994  -16.9748
            10  C1y C     9.2185  -16.2929
            11  C1y C    11.5805  -16.2929
            12  C1z C    11.5805  -14.9293
            13  C1x C    10.3994  -14.2474
            14  C5x C     9.2185  -14.9293
            15  C1x C    13.9424  -16.2929
            16  C1x C    13.9424  -14.9293
            17  C1z C    12.7614  -14.2474
            18  C1a C     8.0376  -15.6111
            19  C1a C    11.5805  -13.5656
            20  C5a C    12.7614  -12.5429
            21  O5x O     4.4946  -19.0203
            22  O5x O     8.0395  -14.2486
            23  C1b C    13.9464  -11.8588
            24  O5a O    11.5844  -11.8633
            25  O1a O    13.9424  -13.5656
            26  O1a O    15.1128  -12.5323
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    2  21 2
            25   14  22 2
            26   20  23 1
            27   20  24 2
            28   17  25 1 #Down
            29   23  26 1
///
ENTRY       C00763                      Compound
NAME        D-Proline
FORMULA     C5H9NO2
MASS        115.0633
REMARK
REACTION    R01255 R02825 R02894 R02895
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.1.12        1.4.3.3         1.21.4.1        5.1.1.4
DBLINKS     CAS: 344-25-2
            PubChem: 4025
            ChEBI: 16313
            PDB-CCD: DPR
            3DMET: B01328
            NIKKAJI: J9.118I
ATOM        8
            1   C1y C    25.4916  -18.5732
            2   C6a C    24.2827  -17.8782
            3   C1x C    27.6114  -18.5732
            4   N1x N    25.4916  -19.7936
            5   O6a O    23.0739  -18.5732
            6   O6a O    24.2827  -16.4766
            7   C1x C    27.6114  -19.7936
            8   C1x C    26.5544  -20.4068
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   8 1
///
ENTRY       C00764                      Compound
NAME        D-Sorbose;
            D-xylo-Hexulose
FORMULA     C6H12O6
MASS        180.0634
REMARK
REACTION    R02896
ENZYME      1.1.1.15
DBLINKS     CAS: 3615-56-3
            PubChem: 4026
            ChEBI: 17317
            3DMET: B04720
            NIKKAJI: J94.872A
ATOM        12
            1   C1z C    26.2337  -14.4875
            2   C1y C    26.2337  -15.8735
            3   O2x O    25.0582  -13.7857
            4   C1b C    27.4385  -13.7857
            5   O1a O    27.6081  -15.2536
            6   C1y C    25.0582  -16.5578
            7   O1a O    27.4385  -16.5578
            8   C1x C    23.8476  -14.4875
            9   O1a O    28.6372  -14.4875
            10  C1y C    23.8476  -15.8735
            11  O1a O    25.0582  -17.9438
            12  O1a O    22.6487  -16.5578
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Up
            11   10  12 1 #Down
            12    8  10 1
///
ENTRY       C00765                      Compound
NAME        Digitonin
FORMULA     C56H92O29
MASS        1228.5724
REMARK
COMMENT     Source: Digitalis purpurea [TAX:4164]
            Saponin
ENZYME      2.7.11.14 (I)   2.7.11.15 (I)
DBLINKS     CAS: 11024-24-1
            PubChem: 4027
            ChEBI: 27729
            KNApSAcK: C00003574
            3DMET: B04721
            NIKKAJI: J42.102B
ATOM        85
            1   C1z C    33.1335  -12.5559
            2   C1y C    34.3360  -11.8675
            3   C1y C    33.1335  -13.9249
            4   C1x C    31.9383  -11.8750
            5   C1a C    33.1259  -11.2095
            6   C1y C    35.5162  -12.5633
            7   C1y C    34.3360  -10.4832
            8   C1y C    31.9459  -14.6207
            9   C1y C    35.5085  -13.9323
            10  C1x C    30.7735  -12.5028
            11  O2x O    36.6735  -11.8750
            12  C1z C    36.6884  -10.4983
            13  C1a C    33.3983   -9.5452
            14  C1y C    30.7660  -13.9475
            15  C1x C    31.8985  -15.7856
            16  O1a O    36.4616  -14.8854
            17  C1x C    37.7171  -10.1656
            18  O2x O    37.6491   -9.0839
            19  C1z C    29.5859  -14.6283
            20  C1x C    30.7735  -16.6631
            21  C1x C    39.2452  -10.6271
            22  C1x C    38.7382   -9.8403
            23  C1y C    29.5859  -15.9899
            24  C1x C    28.4135  -13.9551
            25  C1a C    29.5708  -13.2894
            26  C1y C    39.9184   -9.4244
            27  C1x C    28.4135  -16.6705
            28  C1y C    27.2487  -14.6283
            29  C1a C    41.0226   -9.9008
            30  C1y C    27.2487  -15.9899
            31  O1a O    26.0914  -13.9551
            32  O2a O    26.0839  -16.6479
            33  C1y C    24.9190  -17.3286
            34  O2x O    23.7390  -16.6631
            35  C1y C    24.9190  -18.6901
            36  C1y C    22.5817  -17.3286
            37  C1y C    23.7390  -19.3784
            38  O1a O    26.0839  -19.3482
            39  C1y C    22.5817  -18.6901
            40  C1b C    21.4170  -16.6631
            41  O1a O    23.7390  -20.7097
            42  O2a O    21.4093  -19.3482
            43  O1a O    21.4170  -15.3167
            44  C1y C    20.2597  -20.0214
            45  C1y C    20.2597  -21.3829
            46  O2x O    19.0798  -19.3558
            47  C1y C    19.0798  -22.0635
            48  O2a O    21.3036  -22.6082
            49  C1y C    17.9224  -20.0214
            50  O2a O    19.0798  -23.4099
            51  C1y C    17.9224  -21.3829
            52  C1y C    23.3835  -23.5839
            53  C1b C    16.7575  -19.3558
            54  C1y C    17.5971  -24.6052
            55  O1a O    16.7575  -22.0484
            56  C1y C    24.5485  -22.9109
            57  O2x O    23.3835  -24.9380
            58  O1a O    16.7575  -18.0094
            59  C1y C    17.5971  -25.9667
            60  O2x O    16.4172  -23.9395
            61  C1y C    25.7284  -23.5839
            62  O1a O    24.5485  -21.5645
            63  C1y C    24.5485  -25.6112
            64  C1y C    16.4172  -26.6548
            65  O1a O    18.7545  -26.6322
            66  C1x C    15.2599  -24.6052
            67  O2a O    27.3698  -22.6613
            68  C1y C    25.7586  -24.9757
            69  C1b C    24.5408  -26.9575
            70  C1y C    15.2599  -25.9667
            71  O1a O    16.4172  -27.9938
            72  C1y C    29.2606  -23.2739
            73  O1a O    26.8780  -25.6112
            74  O1a O    23.3835  -27.6231
            75  O1a O    14.0949  -26.6248
            76  O2x O    29.2606  -24.6278
            77  C1y C    30.4331  -22.5856
            78  C1y C    30.4256  -25.3010
            79  C1y C    31.6132  -23.2739
            80  O1a O    30.4331  -21.2544
            81  C1y C    31.5904  -24.6127
            82  C1b C    30.4105  -26.6322
            83  O1a O    32.7703  -22.6082
            84  O1a O    32.7551  -25.3010
            85  O1a O    29.2606  -27.2980
BOND        95
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    8  15 1
            15    9  16 1 #Up
            16   12  17 1
            17   12  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1
            29   27  30 1
            30   28  31 1 #Down
            31   30  32 1 #Up
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1
            39   36  40 1 #Up
            40   37  41 1 #Up
            41   39  42 1 #Up
            42   40  43 1
            43   44  42 1 #Up
            44   44  45 1
            45   44  46 1
            46   45  47 1
            47   45  48 1 #Down
            48   46  49 1
            49   47  50 1 #Up
            50   47  51 1
            51   52  48 1 #Up
            52   49  53 1 #Up
            53   54  50 1 #Up
            54   51  55 1 #Down
            55   52  56 1
            56   52  57 1
            57   53  58 1
            58   54  59 1
            59   54  60 1
            60   56  61 1
            61   56  62 1 #Down
            62   57  63 1
            63   59  64 1
            64   59  65 1 #Down
            65   60  66 1
            66   61  67 1 #Up
            67   61  68 1
            68   63  69 1 #Up
            69   64  70 1
            70   64  71 1 #Up
            71   72  67 1 #Up
            72   68  73 1 #Up
            73   69  74 1
            74   70  75 1 #Down
            75   72  76 1
            76   72  77 1
            77   76  78 1
            78   77  79 1
            79   77  80 1 #Down
            80   78  81 1
            81   78  82 1 #Up
            82   79  83 1 #Up
            83   81  84 1 #Down
            84   82  85 1
            85    6   9 1
            86   10  14 1
            87   11  12 1
            88   20  23 1
            89   22  26 1
            90   28  30 1
            91   37  39 1
            92   49  51 1
            93   63  68 1
            94   66  70 1
            95   79  81 1
///
ENTRY       C00766                      Compound
NAME        Flavanone;
            2,3-Dihydroflavone
FORMULA     C15H12O2
MASS        224.0837
COMMENT     generic compound in reaction hierarchy
REACTION    R02898 R07329 R07333 R07344 R07367 R07369
PATHWAY     map01060  Biosynthesis of plant secondary metabolites
ENZYME      1.14.11.9       1.14.11.22      1.14.13.88      2.4.1.185
            5.5.1.6
DBLINKS     CAS: 487-26-3
            PubChem: 4028
            ChEBI: 5070
            NIKKAJI: J11.632G
ATOM        17
            1   C8x C     7.7700  -25.2700
            2   C8x C     7.7700  -26.6700
            3   C8x C     8.9824  -27.3700
            4   C8y C    10.1949  -26.6700
            5   C8y C    10.1949  -25.2700
            6   C8x C     8.9824  -24.5700
            7   C5x C    11.4073  -27.3700
            8   C1x C    12.6197  -26.6700
            9   C1y C    12.6197  -25.2700
            10  O2x O    11.4073  -24.5700
            11  C8y C    13.8173  -24.5785
            12  O5x O    11.4073  -28.7700
            13  C8x C    15.0056  -25.2645
            14  C8x C    16.2180  -24.5645
            15  C8x C    16.2180  -23.1645
            16  C8x C    15.0297  -22.4785
            17  C8x C    13.8173  -23.1785
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13    7  12 2
            14   11  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   11  17 1
///
ENTRY       C00767                      Compound
NAME        Glucarate;
            Glucaric acid
FORMULA     C6H10O8
MASS        210.0376
REACTION    R02899 R02998
ENZYME      2.3.1.98        2.3.1.131
DBLINKS     CAS: 87-73-0
            PubChem: 4029
            ChEBI: 17301
            NIKKAJI: J9.318A
ATOM        14
            1   C1c C    22.1306  -15.4687
            2   C1c C    22.1306  -16.8713
            3   C1c C    22.1242  -14.0728
            4   O1a O    20.7281  -15.4752
            5   C1c C    22.1371  -18.2672
            6   O1a O    23.5330  -16.8648
            7   C6a C    22.1242  -12.6701
            8   O1a O    23.5267  -14.0662
            9   C6a C    22.1371  -19.6699
            10  O1a O    23.5330  -18.2672
            11  O6a O    20.9081  -11.9753
            12  O6a O    23.3336  -11.9690
            13  O6a O    23.3530  -20.3647
            14  O6a O    20.9275  -20.3710
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    9  14 2
///
ENTRY       C00768                      Compound
NAME        Histidine;
            DL-Histidine;
            alpha-Amino-1H-imidazole-4-propionic acid
FORMULA     C6H9N3O2
MASS        155.0695
DBLINKS     CAS: 4998-57-6 71-00-1
            PubChem: 4030
            ChEBI: 27570
            KNApSAcK: C00001363
            NIKKAJI: J221.225K J4.881J
ATOM        11
            1   C8y C    28.8405  -18.6904
            2   C8x C    28.8405  -20.0904
            3   N4x N    30.1720  -20.5230
            4   C8x C    30.9949  -19.3904
            5   N5x N    30.1720  -18.2577
            6   C1b C    27.6280  -17.9903
            7   C1c C    26.4155  -18.6904
            8   C6a C    25.2031  -17.9903
            9   O6a O    23.9907  -18.6904
            10  N1a N    26.4155  -20.0902
            11  O6a O    25.2031  -16.5903
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 1
            11    8  11 2
///
ENTRY       C00769                      Compound
NAME        Kininogen
COMMENT     Kinin precursor
DBLINKS     PubChem: 4031
///
ENTRY       C00770                      Compound
NAME        L-Idonate
FORMULA     C6H12O7
MASS        196.0583
REACTION    R05683 R05684 R08880
ENZYME      1.1.1.128       1.1.1.215       1.1.1.264
DBLINKS     CAS: 1114-17-6
            PubChem: 4032
            ChEBI: 17796
            NIKKAJI: J2.730.576H
ATOM        13
            1   C1c C    27.4904  -17.8607
            2   C1c C    27.4904  -19.2942
            3   C1c C    27.4904  -16.4285
            4   O1a O    26.2179  -17.8664
            5   C1c C    27.4904  -20.7266
            6   O1a O    28.9124  -19.3000
            7   C6a C    27.4904  -14.9950
            8   O1a O    28.9300  -16.4285
            9   C1b C    27.4904  -22.1670
            10  O6a O    26.2542  -14.2821
            11  O6a O    28.7399  -14.2821
            12  O1a O    26.4677  -22.8435
            13  O1a O    26.0883  -20.7195
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12    5  13 1
///
ENTRY       C00771                      Compound
NAME        Laminarin;
            Laminaran
FORMULA     C12H22O11(C6H10O5)n
DBLINKS     CAS: 9008-22-4
            PubChem: 4033
            NIKKAJI: J578.821H
ATOM        34
            1   C1y C     9.2400  -23.3800
            2   C1y C     9.2400  -24.7800
            3   C1y C    10.4524  -25.4800
            4   C1y C    11.6649  -24.7800
            5   C1y C    11.6649  -23.3800
            6   O2x O    10.4524  -22.6800
            7   O2a O    14.1560  -22.3890
            8   O1a O    10.4524  -26.8798
            9   C1b C     8.0276  -22.6800
            10  C1y C    14.1560  -20.9890
            11  C1y C    15.3517  -20.2987
            12  C1y C    15.3517  -18.8987
            13  O2x O    14.1393  -18.1987
            14  C1y C    12.9436  -18.8890
            15  C1y C    12.9436  -20.2890
            16  O2a O    17.6672  -18.0683
            17  C1y C    17.6672  -16.6683
            18  C1y C    18.8626  -15.9778
            19  C1y C    18.8623  -14.5778
            20  O2x O    17.6497  -13.8781
            21  C1y C    16.4543  -14.5686
            22  C1y C    16.4546  -15.9686
            23  C1b C    15.2348  -13.8648
            24  C1b C    11.7407  -18.1946
            25  O1a O    14.0436  -14.5531
            26  O1a O    10.5405  -18.8877
            27  O1a O     6.8321  -23.3704
            28  O1a O     8.0276  -25.4800
            29  O1a O    12.8960  -25.4910
            30  O1a O    11.7312  -20.9889
            31  O1a O    16.5483  -20.9898
            32  O1a O    20.0576  -13.8869
            33  O1a O    20.0430  -16.6590
            34  O1a O    15.2426  -16.6686
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Up
            8     3   8 1 #Up
            9     1   9 1 #Up
            10   10   7 1 #Up
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   12  16 1 #Up
            18   17  16 1 #Up
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   21  23 1 #Up
            26   14  24 1 #Up
            27   23  25 1
            28   24  26 1
            29    9  27 1
            30    2  28 1 #Down
            31    4  29 1 #Down
            32   15  30 1 #Down
            33   11  31 1 #Down
            34   19  32 1 #Down
            35   18  33 1 #Down
            36   22  34 1 #Down
BRACKET     1    13.0200  -24.0100   13.0200  -22.1200
            1    16.0300  -17.6400   16.0300  -19.6000
            1  n
  ORIGINAL  1    7  10  11  12  13  14  15  24  26  30  31
  REPEAT    1
///
ENTRY       C00772                      Compound
NAME        Mevaldate;
            Mevaldic acid
FORMULA     C6H10O4
MASS        146.0579
REACTION    R02246 R02247
ENZYME      1.1.1.32        1.1.1.33
DBLINKS     CAS: 541-07-1
            PubChem: 4034
            ChEBI: 17646
            NIKKAJI: J6.390H
ATOM        10
            1   C1z C    27.5100  -17.4971
            2   C1x C    26.2996  -18.1955
            3   C1x C    28.7320  -18.1955
            4   C1a C    28.6971  -16.7930
            5   O1a O    26.2937  -16.7988
            6   C1y C    26.2996  -19.6038
            7   C7x C    28.7320  -19.6038
            8   O7x O    27.5100  -20.3138
            9   O1a O    25.0949  -20.2963
            10  O6a O    29.9367  -20.2963
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 2
            10    7   8 1
///
ENTRY       C00773                      Compound
NAME        Pepstatin
FORMULA     C34H63N5O9
MASS        685.4626
REMARK      Same as: D03818
COMMENT     aspartic protease inhibitor
ENZYME      3.4.23.24 (I)   3.4.23.36 (I)   3.4.23.42 (I)
DBLINKS     CAS: 26305-03-3
            PubChem: 4035
            KNApSAcK: C00018785
            PDB-CCD: IHN
            NIKKAJI: J17.063A
ATOM        48
            1   C1c C    27.0816  -18.7274
            2   N1b N    25.4530  -19.4521
            3   C1c C    28.2134  -19.4521
            4   C1b C    27.0816  -17.4084
            5   C5a C    24.2480  -18.7274
            6   C1b C    29.3615  -18.7274
            7   O1a O    28.2134  -20.7712
            8   C1c C    28.2134  -16.7488
            9   C1c C    23.1079  -19.4521
            10  O5a O    24.2480  -17.4084
            11  C5a C    30.5667  -19.4521
            12  C1a C    28.2134  -15.4215
            13  C1a C    29.3615  -17.4084
            14  N1b N    21.4875  -18.7274
            15  C1c C    23.1079  -20.9667
            16  N1b N    31.7065  -18.7274
            17  O5a O    30.5667  -20.7712
            18  C5a C    20.3477  -19.4521
            19  C1a C    21.9681  -21.6831
            20  C1a C    24.2480  -21.6179
            21  C1c C    33.2131  -19.4521
            22  C1c C    19.2159  -18.7274
            23  O5a O    20.3477  -20.7712
            24  C5a C    34.4181  -18.7274
            25  C1a C    33.2131  -20.7712
            26  N1b N    17.5873  -19.4521
            27  C1c C    19.2159  -17.0419
            28  N1b N    36.1605  -19.4521
            29  O5a O    34.4181  -17.4084
            30  C5a C    16.3740  -18.7274
            31  C1a C    20.3477  -16.3824
            32  C1a C    18.0107  -16.3824
            33  C1c C    37.3658  -18.7274
            34  C1b C    15.2342  -19.4521
            35  O5a O    16.3740  -17.4084
            36  C1c C    38.5139  -19.4521
            37  C1b C    37.3658  -17.4084
            38  C1c C    14.0779  -18.7274
            39  C1b C    39.6457  -18.7274
            40  O1a O    38.5139  -20.7712
            41  C1c C    38.5139  -16.7488
            42  C1a C    13.0112  -19.4521
            43  C1a C    14.0779  -17.4084
            44  C6a C    40.8589  -19.4521
            45  C1a C    38.5139  -15.4215
            46  C1a C    39.6457  -17.4084
            47  O6a O    41.9987  -18.7274
            48  O6a O    40.8589  -20.7712
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 2
            23   21  24 1
            24   21  25 1 #Down
            25   22  26 1
            26   22  27 1 #Up
            27   24  28 1
            28   24  29 2
            29   26  30 1
            30   27  31 1
            31   27  32 1
            32   28  33 1
            33   30  34 1
            34   30  35 2
            35   33  36 1
            36   33  37 1
            37   34  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   38  43 1
            43   39  44 1
            44   41  45 1
            45   41  46 1
            46   44  47 1
            47   44  48 2
///
ENTRY       C00774                      Compound
NAME        Phloretin
FORMULA     C15H14O5
MASS        274.0841
REMARK
REACTION    R02901
ENZYME      3.7.1.4
DBLINKS     CAS: 60-82-2
            PubChem: 4036
            ChEBI: 17276
            KNApSAcK: C00007936
            PDB-CCD: G50
            3DMET: B00171
            NIKKAJI: J4.808I
ATOM        20
            1   C8y C    20.3557  -17.2570
            2   C5a C    21.5628  -17.9504
            3   C8y C    19.1295  -17.9695
            4   C8y C    20.3557  -15.8444
            5   C1b C    22.7696  -17.2505
            6   O5a O    21.5691  -19.3499
            7   C8x C    17.9224  -17.2570
            8   O1a O    19.1229  -19.3691
            9   C8x C    19.1295  -15.1447
            10  O1a O    21.5628  -15.1447
            11  C1b C    22.7696  -15.8572
            12  C8y C    17.9224  -15.8444
            13  C8y C    23.9767  -15.1575
            14  O1a O    16.7090  -15.1447
            15  C8x C    25.1901  -15.8509
            16  C8x C    23.9767  -13.7706
            17  C8x C    26.4037  -15.1575
            18  C8x C    25.1772  -13.0581
            19  C8y C    26.3908  -13.7578
            20  O1a O    27.5977  -13.0515
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20    9  12 2
            21   18  19 2
///
ENTRY       C00775                      Compound
NAME        Porphyran
DBLINKS     PubChem: 4037
///
ENTRY       C00777                      Compound
NAME        Retinoate;
            Retinoic acid;
            Vitamin A acid;
            all-trans-Retinoate;
            Acide retinoique (French) (DSL);
            Tretinoine (French) (EINECS);
            3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-
            nonatetraenoic acid (ECL);
            (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-
            nonatetraenoic acid;
            beta-Retinoic acid;
            AGN 100335;
            all-(E)-Retinoic acid;
            all-trans-beta-Retinoic acid;
            all-trans-Retinoic acid;
            all-trans-Tretinoin;
            all-trans-Vitamin A acid;
            Ro 1-5488;
            trans-Retinoic acid;
            Tretin M;
            all-trans-Vitamin A1 acid
FORMULA     C20H28O2
MASS        300.2089
REMARK      Same as: D00094
REACTION    R02123 R02125 R02902 R08390 R08391 R08392
PATHWAY     ko00830  Retinol metabolism
            ko01100  Metabolic pathways
            ko04672  Intestinal immune network for IgA production
            ko05200  Pathways in cancer
            ko05222  Small cell lung cancer
            ko05223  Non-small cell lung cancer
ENZYME      1.2.1.36        1.2.3.11        1.14.14.1       2.4.1.17
DBLINKS     CAS: 302-79-4
            PubChem: 4038
            ChEBI: 15367 35291
            LipidBank: VVA0018
            PDB-CCD: REA
            3DMET: B00172
            NIKKAJI: J1.518K
ATOM        22
            1   C2y C    17.3247  -15.7429
            2   C1z C    17.3247  -17.1420
            3   C2y C    16.1099  -15.0496
            4   C2b C    18.5202  -15.0434
            5   C1x C    16.1099  -17.8480
            6   C1a C    17.8603  -18.7470
            7   C1a C    18.6474  -17.4919
            8   C1x C    14.9143  -15.7429
            9   C1a C    16.1035  -13.6632
            10  C2b C    19.7224  -15.7366
            11  C1x C    14.9143  -17.1420
            12  C2c C    20.9178  -15.0369
            13  C2b C    22.1136  -15.7302
            14  C1a C    20.9116  -13.6570
            15  C2b C    23.3093  -15.0306
            16  C2b C    24.5112  -15.7175
            17  C2c C    25.7069  -15.0244
            18  C2b C    26.9089  -15.7112
            19  C1a C    25.7005  -13.6442
            20  C6a C    28.1046  -15.0179
            21  O6a O    29.3002  -15.7112
            22  O6a O    28.0918  -13.6378
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   20  22 2
            22    8  11 1
///
ENTRY       C00778                      Compound
NAME        Rhodopsin;
            Visual purple
FORMULA     C20H28R
COMMENT     R=scotopsin
REACTION    R02903 R02904 R02905
PATHWAY     ko00830  Retinol metabolism
ENZYME      2.7.11.14
DBLINKS     CAS: 9009-81-8
            PubChem: 4039
ATOM        21
            1   C2y C    23.5861  -19.6179
            2   C1z C    22.3677  -18.9126
            3   C2y C    23.5861  -21.0231
            4   C2b C    24.7929  -18.9243
            5   C1x C    21.1552  -19.6179
            6   C1a C    21.1493  -18.2188
            7   C1a C    23.5745  -18.2071
            8   C1x C    22.3677  -21.7168
            9   C1a C    24.7812  -21.7168
            10  C2b C    26.0054  -19.6238
            11  C1x C    21.1552  -21.0231
            12  C2c C    27.2122  -18.9300
            13  C2b C    28.4306  -19.6355
            14  C1a C    27.2064  -17.5251
            15  C2b C    29.6374  -18.9359
            16  C2b C    30.8558  -19.6413
            17  C2c C    30.8325  -21.0405
            18  C2b C    32.0509  -21.7460
            19  C1a C    29.6257  -21.7401
            20  C2b C    32.0393  -23.1509
            21  R   R    33.2461  -23.8446
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21    8  11 1
///
ENTRY       C00779                      Compound
NAME        Scytalone;
            3,4-Dihydro-3,6,8-trihydoroxy-1(2H)-napthalenone
FORMULA     C10H10O4
MASS        194.0579
REACTION    R02906 R02907
ENZYME      1.1.1.252       4.2.1.94
DBLINKS     CAS: 49598-85-8
            PubChem: 4040
            ChEBI: 16945
            NIKKAJI: J20.775F
ATOM        14
            1   C8y C    22.1137  -17.5587
            2   C8y C    22.1137  -16.1565
            3   C8x C    20.8961  -18.2663
            4   C1x C    23.3374  -18.2663
            5   C8y C    20.8961  -15.4681
            6   C5x C    23.3311  -15.4489
            7   C8y C    19.6979  -17.5587
            8   C1y C    24.5613  -17.5652
            9   C8x C    19.6979  -16.1565
            10  O1a O    20.8961  -14.0784
            11  C1x C    24.5548  -16.1500
            12  O5x O    23.3247  -14.0594
            13  O1a O    18.5631  -18.1771
            14  O1a O    25.8359  -18.3299
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1 #Up
            14    7   9 1
            15    8  11 1
///
ENTRY       C00780                      Compound
NAME        Serotonin;
            3-(2-Aminoethyl)-1H-indol-5-ol;
            5-Hydroxytryptamine;
            Enteramine
FORMULA     C10H12N2O
MASS        176.095
REMARK
REACTION    R02701 R02908 R02909 R02910 R02911 R02912
PATHWAY     ko00380  Tryptophan metabolism
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
            ko04540  Gap junction
            map07211  Serotonin receptor agonists/antagonists
ENZYME      1.4.3.4         1.13.11.52      2.1.1.49        2.1.1.-
            2.3.1.87        4.1.1.28
DBLINKS     CAS: 50-67-9
            PubChem: 4041
            ChEBI: 28790
            KNApSAcK: C00001429
            PDB-CCD: SRO
            3DMET: B00173
            NIKKAJI: J4.107F
ATOM        13
            1   C8y C    25.4100  -15.8900
            2   C8y C    25.4100  -14.4900
            3   C8y C    26.7400  -16.3100
            4   C8x C    24.1500  -16.5900
            5   N4x N    26.6700  -14.0700
            6   C8x C    24.1500  -13.7900
            7   C8x C    27.5100  -15.1900
            8   C8y C    22.9600  -15.8900
            9   C8x C    22.9600  -14.4900
            10  O1a O    21.7700  -16.6600
            11  C1b C    27.2300  -17.6400
            12  C1b C    28.5600  -17.9200
            13  N1a N    29.5400  -16.8000
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     6   9 2
            9     8  10 1
            10    5   7 1
            11    8   9 1
            12    3  11 1
            13   11  12 1
            14   12  13 1
///
ENTRY       C00783                      Compound
NAME        Tropinone;
            3-Tropanone
FORMULA     C8H13NO
MASS        139.0997
REMARK
REACTION    R02832 R06733 R06734 R08431
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.206       1.1.1.236
DBLINKS     CAS: 532-24-1
            PubChem: 4042
            ChEBI: 16656
            3DMET: B04722
            NIKKAJI: J11.723D
ATOM        10
            1   C1x C    27.9591  -19.4932
            2   C1y C    26.5781  -18.5185
            3   C1y C    26.5025  -19.4932
            4   N1y N    25.7718  -17.6391
            5   C1x C    25.5950  -19.0826
            6   C1x C    25.0934  -20.1332
            7   C1x C    27.9591  -18.5185
            8   C5x C    28.8887  -19.9520
            9   O5x O    29.9294  -20.8777
            10  C1a C    25.7579  -16.2461
BOND        11
            1     7   8 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   4 1
            7     5   6 1
            8     8   1 1
            9     8   9 2
            10    7   2 1
            11    4  10 1
///
ENTRY       C00785                      Compound
NAME        Urocanate;
            Urocanic acid
FORMULA     C6H6N2O2
MASS        138.0429
REACTION    R01168 R02914
PATHWAY     ko00340  Histidine metabolism
            ko01100  Metabolic pathways
ENZYME      4.2.1.49        4.3.1.3
DBLINKS     CAS: 104-98-3
            PubChem: 4043
            ChEBI: 30817
            PDB-CCD: URO
            3DMET: B01329
            NIKKAJI: J5.039C
ATOM        10
            1   C8x C    17.8355  -16.5228
            2   N5x N    18.2674  -17.8545
            3   C8y C    19.6674  -17.8553
            4   C8x C    20.1008  -16.5241
            5   N4x N    18.9686  -15.7006
            6   C2b C    20.8824  -18.5500
            7   C2b C    22.0949  -17.8500
            8   C6a C    23.3073  -18.5500
            9   O6a O    24.5197  -17.8500
            10  O6a O    23.3073  -19.9500
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    8  10 2
///
ENTRY       C00786                      Compound
NAME        (-)-Vestitone;
            Vestitone
FORMULA     C16H14O5
MASS        286.0841
REMARK
REACTION    R02915 R06562 R06565 R07737
PATHWAY     ko00943  Isoflavonoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.246       1.3.1.45
DBLINKS     CAS: 158112-50-6
            PubChem: 4044
            ChEBI: 16786
            KNApSAcK: C00002584
            3DMET: B00174
            NIKKAJI: J19.190F
ATOM        21
            1   C8y C    26.1800  -15.4000
            2   C8x C    26.1800  -16.8000
            3   C8x C    27.3924  -17.5000
            4   C8y C    28.6049  -16.8000
            5   C8y C    28.6049  -15.4000
            6   C8x C    27.3924  -14.7000
            7   C5x C    29.8173  -17.5000
            8   C1y C    31.0297  -16.8000
            9   C1x C    31.0297  -15.4000
            10  O2x O    29.8173  -14.7000
            11  O5x O    29.8173  -18.9000
            12  O1a O    24.9676  -14.7000
            13  C8y C    32.2273  -17.4915
            14  C8y C    32.2273  -18.8997
            15  C8x C    33.4398  -19.5997
            16  C8y C    34.6522  -18.8997
            17  C8x C    34.6522  -17.4915
            18  C8x C    33.4397  -16.7915
            19  O1a O    30.9945  -19.6118
            20  O2a O    35.8631  -19.5988
            21  C1a C    37.0576  -18.9090
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13    1  12 1
            14    8  13 1 #Up
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   14  19 1
            22   16  20 1
            23   20  21 1
///
ENTRY       C00787                      Compound
NAME        tRNA(Tyr)
FORMULA     C15H21N5O10PR(C5H8O6PR)n
REACTION    R02918
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.1
DBLINKS     PubChem: 4045
            ChEBI: 29182
ATOM        45
            1   C1y C    13.3000  -17.6400
            2   C1y C    14.7000  -17.6400
            3   C1y C    15.1200  -16.3100
            4   O2x O    14.0000  -15.4700
            5   C1y C    12.8800  -16.3100
            6   C1b C    11.5500  -15.8900
            7   R   R    16.4500  -15.8900
            8   O2b O    13.3000  -19.0400
            9   P1b P    13.3000  -20.4400
            10  O1c O    13.3000  -21.8400
            11  O1c O    11.9000  -20.4400
            12  O2b O    15.8200  -20.4400
            13  C1b C    17.2200  -20.4400
            14  O1a O    10.5000  -16.8000
            15  O1a O    15.4000  -18.8300
            16  C1y C    17.9200  -21.6300
            17  C1y C    18.3400  -22.9600
            18  C1y C    19.7400  -22.9600
            19  C1y C    20.1600  -21.6300
            20  O2x O    19.0400  -20.7900
            21  R   R    21.4900  -21.2100
            22  O1a O    20.5800  -24.0800
            23  O2b O    18.3400  -24.3600
            24  P1b P    18.3400  -25.7600
            25  O1c O    18.3400  -27.4400
            26  O1c O    16.9400  -25.7600
            27  O2b O    20.4400  -25.7600
            28  C1b C    21.8400  -25.7600
            29  C1y C    22.5400  -26.9500
            30  C1y C    22.9600  -28.2800
            31  C1y C    24.3600  -28.2800
            32  C1y C    24.7800  -26.9500
            33  O2x O    23.6600  -26.1100
            34  N4y N    26.1130  -26.5220
            35  O1a O    22.1324  -29.4092
            36  O1a O    25.1876  -29.4092
            37  C8y C    27.2446  -27.3501
            38  C8y C    28.3820  -26.5298
            39  N5x N    27.9532  -25.1946
            40  C8x C    26.5509  -25.1898
            41  N5x N    27.3862  -28.7430
            42  C8x C    28.6632  -29.3168
            43  N5x N    29.8005  -28.4964
            44  C8y C    29.6590  -27.1036
            45  N1a N    30.8147  -26.2700
BOND        49
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Up
            8     1   8 1 #Down
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    9  12 1
            13   12  13 1
            14    6  14 1
            15    2  15 1 #Down
            16   16  13 1 #Up
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  16 1
            21   17  16 1
            22   19  21 1 #Up
            23   18  22 1 #Down
            24   17  23 1 #Down
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   24  27 1
            29   27  28 1
            30   29  28 1 #Up
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  29 1
            35   30  29 1
            36   32  34 1 #Up
            37   30  35 1 #Down
            38   31  36 1 #Down
            39   34  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 2
            43   34  40 1
            44   37  41 2
            45   41  42 1
            46   42  43 2
            47   43  44 1
            48   38  44 2
            49   44  45 1
BRACKET     1    15.1200  -21.2800   15.1200  -19.5300
            1    18.7600  -25.2000   18.7600  -26.6000
            1  n
  ORIGINAL  1   12  13  16  17  18  19  20  21  22  23  24  25  26
  REPEAT    1
///
ENTRY       C00788                      Compound
NAME        L-Adrenaline;
            (R)-(-)-Adrenaline;
            (R)-(-)-Epinephrine;
            (R)-(-)-Epirenamine;
            (R)-(-)-Adnephrine;
            4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol
FORMULA     C9H13NO3
MASS        183.0895
REMARK      Same as: D00095
REACTION    R02533 R02919 R02920
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      1.4.3.4         2.1.1.6         2.1.1.28
DBLINKS     CAS: 51-43-4
            PubChem: 4046
            ChEBI: 28918
            KNApSAcK: C00029643
            3DMET: B01330
            NIKKAJI: J9.224J
ATOM        13
            1   C8y C    21.2028  -17.0133
            2   C8x C    21.2028  -18.4284
            3   C8x C    19.9857  -16.3144
            4   C1c C    22.4083  -16.3144
            5   C8x C    19.9857  -19.1389
            6   C8y C    18.7742  -17.0133
            7   C1b C    23.6196  -17.0075
            8   O1a O    22.4083  -14.9168
            9   C8y C    18.7742  -18.4284
            10  N1b N    24.8191  -16.3087
            11  O1a O    17.5630  -19.1156
            12  O1a O    17.5677  -16.3165
            13  C1a C    26.0284  -17.0006
BOND        13
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     3   6 2
            5     4   7 1
            6     4   8 1 #Up
            7     5   9 2
            8     7  10 1
            9     9  11 1
            10    6   9 1
            11    6  12 1
            12    1   2 2
            13   10  13 1
///
ENTRY       C00789                      Compound
NAME        CDP-ribitol;
            CDP-L-ribitol;
            CDP 5-ester with D-ribitol
FORMULA     C14H25N3O15P2
MASS        537.0761
REACTION    R02921 R04083 R06235
PATHWAY     ko00040  Pentose and glucuronate interconversions
ENZYME      2.7.7.40        2.7.8.14
DBLINKS     CAS: 3506-17-0
            PubChem: 4047
            ChEBI: 16022
            3DMET: B04723
            NIKKAJI: J2.620.993E
ATOM        34
            1   C1y C    35.2718  -20.5086
            2   N4y N    36.1334  -18.2293
            3   O2x O    34.1539  -19.6968
            4   C1y C    34.8658  -21.7823
            5   C8y C    34.8771  -17.5423
            6   C8x C    37.3263  -17.5673
            7   C1y C    33.0548  -20.4897
            8   C1y C    33.4858  -21.7823
            9   O1a O    35.6652  -22.8753
            10  N5x N    34.8837  -16.1811
            11  O5x O    33.7731  -18.2167
            12  C8x C    37.3263  -16.1874
            13  C1b C    31.7623  -20.0901
            14  O1a O    32.7052  -22.8878
            15  C8y C    36.1397  -15.4941
            16  O2b O    30.4010  -20.0901
            17  N1a N    36.1397  -14.2782
            18  P1b P    29.0459  -20.0901
            19  O2c O    27.6846  -20.0901
            20  O1c O    29.0459  -21.4452
            21  O1c O    29.0459  -18.6593
            22  P1b P    26.3171  -20.0901
            23  O2b O    24.9684  -20.0901
            24  O1c O    26.3109  -21.4452
            25  O1c O    26.3171  -18.6593
            26  C1b C    23.7686  -20.7827
            27  C1c C    22.5690  -20.0901
            28  C1c C    21.3692  -20.7827
            29  C1c C    20.1695  -20.0901
            30  C1b C    18.9699  -20.7827
            31  O1a O    17.7701  -20.0901
            32  O1a O    22.5690  -18.7048
            33  O1a O    20.1695  -18.7048
            34  O1a O    21.3692  -22.1680
BOND        35
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25    7   8 1
            26   12  15 1
            27   23  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   27  32 1 #Down
            34   29  33 1 #Down
            35   28  34 1 #Up
///
ENTRY       C00791                      Compound
NAME        Creatinine;
            1-Methylglycocyamidine
FORMULA     C4H7N3O
MASS        113.0589
REMARK      Same as: D03600
REACTION    R01884 R02922 R07420
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      3.5.2.10        3.5.4.1         3.5.4.21
DBLINKS     CAS: 60-27-5
            PubChem: 4049
            ChEBI: 16737
            3DMET: B00175
            NIKKAJI: J1.397H
ATOM        8
            1   C5x C    21.2772  -19.9464
            2   N1x N    22.6768  -19.9464
            3   C2y C    23.1093  -18.6152
            4   N1y N    21.9770  -17.7926
            5   C1x C    20.8447  -18.6152
            6   O5x O    20.4545  -21.0787
            7   N2a N    24.4286  -18.1866
            8   C1a C    21.9770  -16.3774
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 2
            7     3   7 2
            8     4   8 1
///
ENTRY       C00792                      Compound
NAME        D-Arginine;
            D-2-Amino-5-guanidinovaleric acid
FORMULA     C6H14N4O2
MASS        174.1117
REMARK
REACTION    R00567 R02458 R02923 R02924
PATHWAY     ko00472  D-Arginine and D-ornithine metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.3         2.6.1.21        3.5.3.10        5.1.1.9
DBLINKS     CAS: 157-06-2
            PubChem: 4050
            ChEBI: 15816
            PDB-CCD: DAR
            3DMET: B01331
            NIKKAJI: J9.186C
ATOM        12
            1   C1b C    24.1085  -18.0306
            2   C1b C    25.3110  -18.7488
            3   C1c C    22.8766  -18.7137
            4   C1b C    26.5369  -18.0657
            5   C6a C    21.7324  -17.9664
            6   N1a N    22.9232  -20.1148
            7   N1b N    27.7453  -18.7779
            8   O6a O    20.5065  -18.6494
            9   O6a O    21.6856  -16.5596
            10  C2c C    28.9714  -18.1007
            11  N1a N    30.1739  -18.8129
            12  N2a N    28.9888  -16.6938
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C00793                      Compound
NAME        D-Cysteine;
            D-Amino-3-mercaptopropionic acid
FORMULA     C3H7NO2S
MASS        121.0197
REMARK
REACTION    R00903 R01874
PATHWAY     ko00270  Cysteine and methionine metabolism
ENZYME      4.4.1.15        5.1.1.10
DBLINKS     CAS: 921-01-7
            PubChem: 4051
            ChEBI: 16375
            KNApSAcK: C00007323
            PDB-CCD: DCY
            3DMET: B01332
            NIKKAJI: J9.202I
ATOM        7
            1   C1c C    24.5141  -15.4370
            2   C6a C    23.3459  -14.6895
            3   C1b C    25.7289  -14.7361
            4   N1a N    24.5609  -16.8388
            5   O6a O    22.1311  -15.3436
            6   O6a O    23.3459  -13.2877
            7   S1a S    26.9438  -15.4838
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C00794                      Compound
NAME        D-Sorbitol;
            D-Glucitol;
            L-Gulitol;
            Sorbitol
FORMULA     C6H14O6
MASS        182.079
REMARK      Same as: D00096
REACTION    R00874 R00875 R01697 R01787 R02865 R02866 R02867 R02868
            R02925 R02926 R05820 R07346
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00052  Galactose metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.1.1.14        1.1.1.15        1.1.1.21        1.1.1.289
            1.1.99.21       1.1.99.28       2.7.1.1         2.7.1.69
            3.1.3.50        3.2.1.22
DBLINKS     CAS: 50-70-4
            PubChem: 4052
            ChEBI: 17924
            KNApSAcK: C00001173
            3DMET: B04724
            NIKKAJI: J2.299C
ATOM        12
            1   C1b C    24.8627  -13.4739
            2   O1a O    26.0752  -12.7739
            3   C1c C    24.8556  -14.8739
            4   C1c C    24.8486  -16.2739
            5   C1c C    24.8415  -17.6739
            6   O1a O    26.2556  -14.8739
            7   O1a O    23.4486  -16.2739
            8   O1a O    26.2415  -17.6739
            9   C1c C    24.8344  -19.0739
            10  O1a O    26.2344  -19.0739
            11  C1b C    24.8274  -20.4739
            12  O1a O    26.0362  -21.1800
BOND        11
            1     1   2 1
            2     4   7 1
            3     3   4 1
            4     5   8 1
            5     5   9 1
            6     4   5 1
            7     9  10 1
            8     1   3 1
            9     9  11 1
            10    3   6 1
            11   11  12 1
///
ENTRY       C00795                      Compound
NAME        D-Tagatose;
            lyxo-Hexulose
FORMULA     C6H12O6
MASS        180.0634
REMARK
REACTION    R02927 R02928
PATHWAY     ko00052  Galactose metabolism
ENZYME      1.1.1.16        2.7.1.101
DBLINKS     CAS: 87-81-0
            PubChem: 4053
            ChEBI: 4249
            3DMET: B04725
            NIKKAJI: J9.874D
ATOM        12
            1   C1z C    26.2337  -14.4875
            2   C1y C    26.2337  -15.8735
            3   O2x O    25.0582  -13.7857
            4   C1b C    27.4385  -13.7857
            5   O1a O    27.6081  -15.2536
            6   C1y C    25.0582  -16.5578
            7   O1a O    27.4385  -16.5578
            8   C1x C    23.8476  -14.4875
            9   O1a O    28.6372  -14.4875
            10  C1y C    23.8476  -15.8735
            11  O1a O    25.0582  -17.9438
            12  O1a O    22.6487  -16.5578
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Up
            11   10  12 1 #Down
            12    8  10 1
///
ENTRY       C00796                      Compound
NAME        Dicumarol;
            Dicoumarol
FORMULA     C19H12O6
MASS        336.0634
REMARK      Same as: D03798
ENZYME      1.6.5.2 (I)     1.6.99.6 (I)
DBLINKS     CAS: 66-76-2
            PubChem: 4054
            ChEBI: 4513
            KNApSAcK: C00002467
            3DMET: B01333
            NIKKAJI: J4.845C
ATOM        25
            1   C8y C    24.0108  -14.9678
            2   C8y C    24.0108  -16.3150
            3   C8y C    25.1802  -14.2819
            4   C8x C    22.8473  -14.3004
            5   O7x O    25.1863  -16.9885
            6   C8x C    22.8473  -16.9945
            7   C8y C    26.3559  -14.9556
            8   O1a O    25.1741  -12.9471
            9   C8x C    21.6901  -14.9678
            10  C8y C    26.3680  -16.3210
            11  C8x C    21.6901  -16.3150
            12  C1b C    27.9594  -14.2697
            13  O6a O    27.5500  -16.9945
            14  C8y C    29.9158  -14.9617
            15  C8y C    31.0915  -14.2637
            16  C8y C    29.9219  -16.3210
            17  C8y C    32.2854  -14.9372
            18  O1a O    31.0730  -12.9289
            19  O7x O    31.1160  -17.0008
            20  O6a O    28.7522  -17.0131
            21  C8y C    32.3038  -16.3150
            22  C8x C    33.4672  -14.2209
            23  C8x C    33.5100  -16.9885
            24  C8x C    34.7434  -14.8944
            25  C8x C    34.7042  -16.2843
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 2
            21   17  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25    7  10 1
            26    9  11 1
            27   19  21 1
            28   24  25 1
///
ENTRY       C00797                      Compound
NAME        Ethylamine
FORMULA     C2H7N
MASS        45.0578
REACTION    R02929 R02930 R05559 R05573 R05863
ENZYME      1.4.3.19        3.5.1.65        3.5.99.3        3.5.99.-
            6.3.1.6
DBLINKS     CAS: 75-04-7
            PubChem: 4055
            ChEBI: 15862
            PDB-CCD: NEH
            3DMET: B00176
            NIKKAJI: J1.437K
ATOM        3
            1   C1b C    22.1200  -15.8397
            2   C1a C    20.9088  -16.5419
            3   N1a N    23.3312  -16.5419
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C00798                      Compound
NAME        Formyl-CoA
FORMULA     C22H36N7O17P3S
MASS        795.1101
REACTION    R00521 R01908 R07290
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
            ko01100  Metabolic pathways
ENZYME      2.8.3.16        3.1.2.10        4.1.1.8
DBLINKS     PubChem: 4056
            ChEBI: 15522
            PDB-CCD: FYN
            3DMET: B04726
            NIKKAJI: J838.103H
ATOM        50
            1   N4y N     1.0655    2.0621
            2   C1y C     0.1931    1.4690
            3   C8y C     2.3793    2.0621
            4   C8x C     1.0655    2.8172
            5   O2x O    -0.4276    1.9172
            6   C1y C    -0.0345    0.7655
            7   C8y C     2.3793    2.8172
            8   N5x N     3.0276    1.6759
            9   N5x N     1.7207    3.2000
            10  C1y C    -1.0379    1.4828
            11  C1y C    -0.8000    0.7655
            12  O1a O     0.4103    0.1586
            13  C8y C     3.0276    3.1931
            14  C8x C     3.6862    2.0621
            15  C1b C    -1.7379    1.7035
            16  O2b O    -1.2379    0.1586
            17  N5x N     3.6862    2.8172
            18  N1a N     3.0276    3.9448
            19  O2b O    -2.7655    1.2172
            20  P1b P    -1.9793    0.2345
            21  P1b P    -3.9621    1.2034
            22  O1c O    -1.9241    0.9448
            23  O1c O    -2.7138    0.2138
            24  O1c O    -1.9862   -0.5207
            25  O2c O    -3.9655   -0.4310
            26  O1c O    -3.9724    1.9379
            27  O1c O    -4.7138    1.2172
            28  P1b P    -3.9655   -1.9138
            29  O2b O    -3.1862   -1.8966
            30  O1c O    -3.9586   -2.6517
            31  O1c O    -4.7207   -1.9000
            32  C1b C    -2.5379   -1.5241
            33  C1d C    -1.8897   -1.9000
            34  C1c C    -1.2379   -1.5241
            35  C1a C    -1.8897   -2.6483
            36  C1a C    -1.8966   -1.0690
            37  C5a C    -0.5897   -1.9000
            38  O1a O    -1.2379   -0.7759
            39  N1b N     0.3276   -1.6000
            40  O5a O    -0.5897   -2.6483
            41  C1b C     0.9759   -1.9724
            42  C1b C     1.6276   -1.6000
            43  C5a C     2.2759   -1.9724
            44  N1b N     3.1172   -1.4793
            45  O5a O     2.2759   -2.7241
            46  C1b C     3.7655   -1.8517
            47  C1b C     4.4172   -1.4793
            48  S2a S     5.0655   -1.8517
            49  C4a C     5.7138   -1.4759
            50  O4a O     5.7138   -0.7276
BOND        52
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 2
            50    7   9 1
            51   10  11 1
            52   14  17 1
///
ENTRY       C00799                      Compound
NAME        Isoflavone
FORMULA     C15H10O2
MASS        222.0681
COMMENT     generic compound in reaction hierarchy
REACTION    R07331 R07332 R07371
ENZYME      1.14.13.89      2.1.1.46        2.4.1.170
DBLINKS     PubChem: 4057
            ChEBI: 18220
            NIKKAJI: J46.301I
ATOM        17
            1   C8x C    16.8000   -9.5900
            2   C8x C    16.8000  -10.9900
            3   C8x C    18.0124  -11.6900
            4   C8y C    19.2249  -10.9900
            5   C8y C    19.2249   -9.5900
            6   C8x C    18.0124   -8.8900
            7   C8y C    20.4373  -11.6900
            8   C8y C    21.6497  -10.9900
            9   C8x C    21.6497   -9.5900
            10  O2x O    20.4373   -8.8900
            11  C8y C    22.8473  -11.6815
            12  C8x C    22.8473  -13.0897
            13  C8x C    24.0598  -13.7897
            14  C8x C    25.2722  -13.0897
            15  C8x C    25.2722  -11.6815
            16  C8x C    24.0597  -10.9815
            17  O5x O    20.4373  -13.0900
BOND        19
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19    7  17 2
///
ENTRY       C00800                      Compound
NAME        L-Gulonate;
            L-Gulonic acid;
            Gulonate;
            Gulonic acid
FORMULA     C6H12O7
MASS        196.0583
REACTION    R01481 R02640 R02933
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.19        1.1.1.45        3.1.1.17        3.1.1.25
DBLINKS     CAS: 526-97-6
            PubChem: 4058
            ChEBI: 13115 16154
            3DMET: B04727
            NIKKAJI: J2.356.740G
ATOM        13
            1   C1c C    22.1674  -15.3506
            2   C1c C    22.1674  -16.7717
            3   C1c C    22.1738  -14.1577
            4   O1a O    20.7527  -15.3506
            5   C1c C    22.1674  -18.1864
            6   O1a O    23.5885  -16.7717
            7   C6a C    22.1804  -12.7365
            8   O1a O    20.7527  -14.1641
            9   C1b C    22.1674  -19.6077
            10  O1a O    20.7527  -18.1864
            11  O6a O    23.4189  -12.0389
            12  O6a O    20.9548  -12.0259
            13  O1a O    23.3995  -20.3117
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
///
ENTRY       C00801                      Compound
NAME        Nucleoside
FORMULA     C5H9O4R
REACTION    R01572 R02934 R05304 R07341
ENZYME      2.7.1.77        3.1.3.31
DBLINKS     PubChem: 4059
            ChEBI: 33838
ATOM        10
            1   C1y C    26.9375  -17.7677
            2   C1y C    27.3697  -19.1048
            3   O2x O    28.0644  -16.9561
            4   C1b C    25.6122  -17.3298
            5   C1y C    28.7710  -19.1048
            6   O1a O    26.5347  -20.2376
            7   C1y C    29.2089  -17.7677
            8   O1a O    24.5728  -18.2640
            9   O1a O    29.6001  -20.2376
            10  R   R    30.5285  -17.3298
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1 #Up
            10    5   7 1
///
ENTRY       C00802                      Compound
NAME        Oxalureate;
            Oxaluric acid;
            Monooxalylurea;
            Oxalurate
FORMULA     C3H4N2O4
MASS        132.0171
REACTION    R02935 R02936 R02937
PATHWAY     ko00230  Purine metabolism
ENZYME      1.1.1.154       2.1.3.5
DBLINKS     CAS: 585-05-7
            PubChem: 4060
            ChEBI: 16582
            KNApSAcK: C00007463
            3DMET: B01334
            NIKKAJI: J2.677H
ATOM        9
            1   N1a N    13.6500  -20.3700
            2   C5a C    14.8624  -19.6700
            3   N1b N    16.0749  -20.3700
            4   C5a C    17.2873  -19.6700
            5   C6a C    18.4997  -20.3700
            6   O5a O    14.8624  -18.2702
            7   O5a O    17.2873  -18.2700
            8   O6a O    19.6973  -19.6785
            9   O6a O    18.4998  -21.7699
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     4   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C00803                      Compound
NAME        Pentanoate;
            Valerate;
            Pentanoic acid;
            Valeric acid;
            Valerianic acid;
            n-Pentanoate;
            n-Valeric acid
FORMULA     C5H10O2
MASS        102.0681
REMARK
REACTION    R02938
ENZYME      3.5.1.50
DBLINKS     CAS: 109-52-4
            PubChem: 4061
            LIPIDMAPS: LMFA01010005
            LipidBank: DFA0005
            KNApSAcK: C00001208
            PDB-CCD: LEA
            3DMET: B00177
            NIKKAJI: J1.504K
ATOM        7
            1   C1b C    25.0591  -16.8425
            2   C6a C    23.8543  -16.1406
            3   C1b C    26.2755  -16.1406
            4   O6a O    22.6377  -16.8425
            5   O6a O    23.8543  -14.7427
            6   C1b C    27.4921  -16.8425
            7   C1a C    28.6969  -16.1406
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
///
ENTRY       C00804                      Compound
NAME        Propynoate;
            Propiolic acid;
            Acetylenecarboxylic acid;
            Acetylenemonocarboxylate
FORMULA     C3H2O2
MASS        70.0055
REACTION    R01611 R02940 R03535
PATHWAY     ko00410  beta-Alanine metabolism
            ko00640  Propanoate metabolism
ENZYME      1.2.1.3         1.2.99.3        4.2.1.27
DBLINKS     CAS: 471-25-0
            PubChem: 4062
            ChEBI: 33199
            3DMET: B00178
            NIKKAJI: J5.941B
ATOM        5
            1   C6a C    22.7428  -16.1731
            2   C3b C    21.5324  -16.8684
            3   O6a O    23.9597  -16.8684
            4   O6a O    22.7428  -14.7696
            5   C3a C    20.3221  -17.5703
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 3
///
ENTRY       C00805                      Compound
NAME        Salicylate;
            o-Hydroxybenzoic acid;
            Salicylic acid
FORMULA     C7H6O3
MASS        138.0317
REMARK      Same as: D00097
REACTION    R00818 R02941 R02942 R05360 R05537 R06602 R06603 R06925
            R07695 R07709 R07710 R08838
PATHWAY     ko00360  Phenylalanine metabolism
            ko00624  1- and 2-Methylnaphthalene degradation
            ko00626  Naphthalene and anthracene degradation
            ko00628  Fluorene degradation
            ko01053  Biosynthesis of siderophore group nonribosomal peptides
            map01061  Biosynthesis of phenylpropanoids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.65        1.2.1.-         1.14.13.1       1.14.13.-
            3.1.1.55        3.7.1.8         4.1.1.-         4.1.3.-
DBLINKS     CAS: 69-72-7
            PubChem: 4063
            ChEBI: 16914
            KNApSAcK: C00000206
            PDB-CCD: SAL
            3DMET: B00179
            NIKKAJI: J2.370A
ATOM        10
            1   C8y C    25.1668  -17.0718
            2   C8y C    26.3896  -17.7698
            3   C8x C    23.9631  -17.7698
            4   C6a C    25.2303  -15.6826
            5   C8x C    26.3896  -19.1783
            6   O1a O    27.5933  -17.0718
            7   C8x C    23.9631  -19.1783
            8   O6a O    26.4403  -14.9847
            9   O6a O    24.0202  -14.9910
            10  C8x C    25.1668  -19.8890
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  10 2
///
ENTRY       C00806                      Compound
NAME        Tryptophan;
            alpha-Amino-beta-(3-indolyl)-propionic acid
FORMULA     C11H12N2O2
MASS        204.0899
REACTION    R02943
ENZYME      2.5.1.34
DBLINKS     CAS: 54-12-6
            PubChem: 4064
            ChEBI: 27897
            KNApSAcK: C00001396
            3DMET: B04728
            NIKKAJI: J237.577J
ATOM        15
            1   C8y C    27.2300  -18.8300
            2   C1b C    28.4200  -18.1300
            3   C1c C    29.5400  -18.8300
            4   C6a C    30.7300  -18.1300
            5   O6a O    31.9200  -18.8300
            6   O6a O    30.7300  -16.8000
            7   N1a N    29.5400  -20.2300
            8   C8x C    27.0900  -20.2300
            9   N4x N    25.6900  -20.5800
            10  C8y C    24.9900  -19.3200
            11  C8y C    25.9000  -18.2000
            12  C8x C    23.5900  -19.0400
            13  C8x C    23.1700  -17.7100
            14  C8x C    24.0800  -16.5900
            15  C8x C    25.4800  -16.8700
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     3   7 1
            7     1   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    1  11 1
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   11  15 2
///
ENTRY       C00807                      Compound
NAME        Xyloglucan
DBLINKS     PubChem: 4065
///
ENTRY       C00808                      Compound
NAME        (+)-Camphor;
            D-Camphor
FORMULA     C10H16O
MASS        152.1201
REMARK      Same as: D06392
REACTION    R02944 R03818
ENZYME      1.1.1.198       1.14.15.1
DBLINKS     CAS: 76-22-2 464-49-3
            PubChem: 4066
            ChEBI: 15396
            LIPIDMAPS: LMPR0102120001
            KNApSAcK: C00000819
            3DMET: B04729
            NIKKAJI: J4.364H J43.294F
ATOM        11
            1   C1z C    37.5896  -22.8414
            2   C1z C    38.2056  -21.7261
            3   C5x C    36.4280  -23.4574
            4   C1x C    38.9392  -23.0765
            5   C1y C    38.2056  -23.8804
            6   C1x C    37.0439  -24.7314
            7   C1x C    39.5961  -24.2676
            8   C1a C    36.7006  -21.9369
            9   C1a C    39.0948  -20.8369
            10  C1a C    37.3164  -20.8369
            11  O5x O    35.2449  -23.0701
BOND        12
            1     1   3 1
            2     1   4 1
            3     3   6 1
            4     4   7 1
            5     5   6 1
            6     5   7 1
            7     1   8 1
            8     2   9 1
            9     2  10 1
            10    3  11 2
            11    1   2 1 #Up
            12    5   2 1
///
ENTRY       C00809                      Compound
NAME        (-)-Camphor
FORMULA     C10H16O
MASS        152.1201
REMARK
REACTION    R02945
ENZYME      1.1.1.227
DBLINKS     CAS: 464-48-2
            PubChem: 4067
            ChEBI: 15397
            KNApSAcK: C00000135
            3DMET: B04730
            NIKKAJI: J67.498B
ATOM        11
            1   C1z C    35.7619  -18.2109
            2   C1z C    35.0762  -17.1794
            3   C5x C    37.0552  -18.8966
            4   C1x C    34.2595  -18.4726
            5   C1a C    36.1532  -17.2647
            6   C1y C    35.0762  -19.3675
            7   C1a C    35.5071  -16.2716
            8   C1a C    34.3447  -16.7026
            9   C1x C    36.3694  -20.3149
            10  C1x C    33.5280  -19.7986
            11  O5x O    38.1808  -18.5345
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     4  10 1
            10    6   9 1
            11    6  10 1
            12    3  11 2
///
ENTRY       C00810                      Compound
NAME        (R)-Acetoin;
            (R)-2-Acetoin;
            (R)-3-Hydroxy-2-butanone;
            (R)-Dimethylketol;
            (R)-3-Hydroxybutan-2-one
FORMULA     C4H8O2
MASS        88.0524
REACTION    R02855 R02856 R02946 R02947 R02948 R02949
PATHWAY     ko00650  Butanoate metabolism
            ko00660  C5-Branched dibasic acid metabolism
ENZYME      1.1.1.4         1.1.1.303       4.1.1.5         5.1.2.4
DBLINKS     CAS: 53584-56-8
            PubChem: 4068
            ChEBI: 15686
            3DMET: B00180
            NIKKAJI: J2.623I
ATOM        6
            1   C1a C    18.1300  -21.6300
            2   C5a C    19.3424  -20.9300
            3   C1c C    20.5549  -21.6300
            4   C1a C    21.7673  -20.9300
            5   O5a O    19.3424  -19.5302
            6   O1a O    20.5549  -23.0298
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 1 #Up
///
ENTRY       C00811                      Compound
NAME        4-Coumarate;
            p-Coumaric acid;
            trans-4-Hydroxycinnamate;
            trans-p-Hydroxycinnamate;
            4-Hydroxycinnamic acid;
            4-Hydroxycinnamate
FORMULA     C9H8O3
MASS        164.0473
REMARK
REACTION    R00737 R01308 R01616 R02253 R02950 R02951 R02952 R07826
            R08023 R08534 R08766
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00360  Phenylalanine metabolism
            ko00940  Phenylpropanoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.11      1.14.13.-       1.14.18.1       2.4.1.126
            4.1.1.-         4.2.1.-         4.3.1.23        4.3.1.25
            6.2.1.12
DBLINKS     CAS: 7400-08-0 501-98-4
            PubChem: 4069
            ChEBI: 32374
            KNApSAcK: C00000152 C00000580
            PDB-CCD: HC4
            3DMET: B01335
            NIKKAJI: J6.196D J8.929J
ATOM        12
            1   C8y C    20.5100  -21.2100
            2   C8x C    20.5100  -22.6100
            3   C8x C    21.7224  -23.3100
            4   C8y C    22.9349  -22.6100
            5   C8x C    22.9349  -21.2100
            6   C8x C    21.7224  -20.5100
            7   O1a O    24.1660  -23.3210
            8   C2b C    19.2976  -20.5100
            9   C2b C    18.1021  -21.2004
            10  C6a C    16.9147  -20.5149
            11  O6a O    15.7235  -21.2029
            12  O6a O    16.9145  -19.1102
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   10  12 2
///
ENTRY       C00812                      Compound
NAME        Alkyl thiol
FORMULA     HSR
REACTION    R02953
ENZYME      4.4.1.6
DBLINKS     PubChem: 4070
            ChEBI: 47908
ATOM        2
            1   S1a S    22.6887  -15.7618
            2   R   R    21.5513  -16.5782
BOND        1
            1     1   2 1
///
ENTRY       C00813                      Compound
NAME        Barbiturate;
            Barbituric acid;
            Malonylurea
FORMULA     C4H4N2O3
MASS        128.0222
REACTION    R00976 R02139
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      1.17.99.4       3.5.2.1
DBLINKS     CAS: 67-52-7
            PubChem: 4071
            ChEBI: 16294
            3DMET: B01336
            NIKKAJI: J348D
ATOM        9
            1   C5x C    21.7307  -19.4338
            2   C1x C    21.7307  -20.8263
            3   N1x N    22.9208  -18.7437
            4   O5x O    20.5405  -18.7437
            5   C5x C    22.9208  -21.5291
            6   C5x C    24.1297  -19.4338
            7   N1x N    24.1297  -20.8263
            8   O5x O    22.9208  -23.0410
            9   O5x O    25.3199  -18.7374
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 2
            9     6   7 1
///
ENTRY       C00814                      Compound
NAME        Biochanin A
FORMULA     C16H12O5
MASS        284.0685
REMARK
COMMENT     phytoestrogen
REACTION    R02931 R02954 R06561 R06795 R07776
PATHWAY     ko00943  Isoflavonoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.46        1.14.13.52      1.14.13.89      2.1.1.46
            2.4.1.170
DBLINKS     CAS: 491-80-5
            PubChem: 4072
            ChEBI: 17574
            KNApSAcK: C00002510
            PDB-CCD: QSO
            3DMET: B00181
            NIKKAJI: J11.761G
ATOM        21
            1   C8y C    25.1213  -16.7846
            2   C8y C    25.1213  -18.1945
            3   O2x O    26.3496  -16.0886
            4   C8x C    23.8987  -16.0769
            5   C8y C    26.3438  -18.9139
            6   C8y C    23.8987  -18.8964
            7   C8x C    27.5781  -16.7789
            8   C8y C    22.6995  -16.7846
            9   C8y C    27.5722  -18.2062
            10  O5x O    26.3379  -20.3004
            11  C8x C    22.6995  -18.1945
            12  O1a O    23.8987  -20.2827
            13  O1a O    21.4829  -16.1003
            14  C8y C    28.7713  -18.9081
            15  C8x C    29.9822  -18.2120
            16  C8x C    28.7656  -20.2886
            17  C8x C    31.1171  -18.9081
            18  C8x C    29.9645  -20.9964
            19  C8y C    31.1754  -20.3061
            20  O2a O    32.3746  -21.0081
            21  C1a C    33.5854  -20.3236
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20   20  21 1
            21    7   9 2
            22    8  11 1
            23   18  19 1
///
ENTRY       C00815                      Compound
NAME        Citramalate;
            Citramalic acid;
            alpha-Hydroxypyrotartaric acid;
            2-Methylmalic acid
FORMULA     C5H8O5
MASS        148.0372
REACTION    R02955 R02956
ENZYME      2.8.3.7         2.8.3.11
DBLINKS     CAS: 2306-22-1
            PubChem: 4073
            ChEBI: 15584
            KNApSAcK: C00001181
            NIKKAJI: J7.390C
ATOM        10
            1   O6a O    11.0600  -19.2500
            2   C6a C    12.2724  -19.9500
            3   C1d C    13.4849  -19.2500
            4   C1b C    14.6973  -19.9500
            5   C6a C    15.9097  -19.2500
            6   O6a O    17.1222  -19.9500
            7   O6a O    12.2724  -21.3498
            8   O6a O    15.9097  -17.8501
            9   O1a O    14.4748  -18.2601
            10  C1a C    12.4950  -18.2601
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     3   9 1
            9     3  10 1
///
ENTRY       C00816                      Compound
NAME        Collagenase
REMARK
DBLINKS     CAS: 9001-12-1
            PubChem: 4074
            NIKKAJI: J209.143G
///
ENTRY       C00817                      Compound
NAME        D-Altronate
FORMULA     C6H12O7
MASS        196.0583
REACTION    R01540 R02555
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko01100  Metabolic pathways
ENZYME      1.1.1.58        4.2.1.7
DBLINKS     PubChem: 4075
            ChEBI: 17360
            3DMET: B01337
            NIKKAJI: J2.730.724H
ATOM        13
            1   C1c C    26.9274  -18.2005
            2   C1c C    28.1441  -18.8874
            3   C1c C    25.7166  -18.9048
            4   O1a O    26.9158  -16.7974
            5   C1c C    29.3492  -18.1772
            6   O1a O    28.1499  -20.2904
            7   C6a C    24.4999  -18.2121
            8   O1a O    25.7282  -20.3078
            9   C1b C    30.5659  -18.8699
            10  O1a O    29.3433  -16.7800
            11  O6a O    24.4940  -16.8149
            12  O6a O    23.2948  -18.9222
            13  O1a O    31.7767  -18.1655
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    7  12 1
            12    9  13 1
///
ENTRY       C00818                      Compound
NAME        D-Glucarate;
            D-Glucaric acid;
            L-Gularic acid;
            d-Saccharic acid;
            D-Glucosaccharic acid
FORMULA     C6H10O8
MASS        210.0376
REACTION    R02752 R02957 R08056
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.3         4.2.1.40
DBLINKS     CAS: 87-73-0
            PubChem: 4076
            ChEBI: 16002
            3DMET: B04731
            NIKKAJI: J9.318A
ATOM        14
            1   C1c C    22.1304  -15.4680
            2   C1c C    22.1304  -16.8720
            3   C1c C    22.1304  -14.0708
            4   O1a O    20.7266  -15.4680
            5   C1c C    22.1304  -18.2692
            6   O1a O    23.5278  -16.8720
            7   C6a C    22.1304  -12.6668
            8   O1a O    23.5278  -14.0708
            9   C6a C    22.1304  -19.6732
            10  O1a O    23.5278  -18.2692
            11  O6a O    23.3411  -11.9650
            12  O6a O    20.9197  -11.9650
            13  O6a O    20.9197  -20.3750
            14  O6a O    23.3411  -20.3750
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    9  14 2
///
ENTRY       C00819                      Compound
NAME        D-Glutamine;
            D-2-Aminoglutaramic acid
FORMULA     C5H10N2O3
MASS        146.0691
REMARK
REACTION    R00579 R01579 R02959 R04012
PATHWAY     ko00471  D-Glutamine and D-glutamate metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.2.1         3.5.1.2         3.5.1.35        3.5.1.38
            5.1.1.9         5.1.1.10
DBLINKS     CAS: 5959-95-5
            PubChem: 4077
            ChEBI: 17061
            PDB-CCD: DGN
            3DMET: B01338
            NIKKAJI: J9.211H
ATOM        10
            1   C1c C    23.8378  -17.4606
            2   C1b C    25.0254  -16.7178
            3   C6a C    22.6035  -16.7995
            4   N1a N    23.8787  -18.8587
            5   C1b C    26.2597  -17.3787
            6   O6a O    21.4451  -17.5952
            7   O6a O    22.6209  -15.4015
            8   C5a C    27.4472  -16.6416
            9   N1a N    28.6814  -17.3027
            10  O5a O    27.4704  -15.2435
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C00820                      Compound
NAME        D-Threonine;
            D-2-Amino-3-hydroxybutyric acid
FORMULA     C4H9NO3
MASS        119.0582
REMARK
REACTION    R01467 R08195
ENZYME      4.1.2.42        5.1.1.6
DBLINKS     CAS: 632-20-2
            PubChem: 4078
            ChEBI: 16398
            PDB-CCD: DTH
            3DMET: B01339
            NIKKAJI: J9.180D
ATOM        8
            1   O6a O    22.5407  -18.2704
            2   C6a C    23.7531  -17.5704
            3   C1c C    24.9657  -18.2704
            4   C1c C    26.1781  -17.5704
            5   C1a C    27.3906  -18.2704
            6   O6a O    23.7531  -16.1705
            7   O1a O    26.1781  -16.1700
            8   N1a N    24.9657  -19.6698
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     4   7 1 #Up
            7     3   8 1 #Up
///
ENTRY       C00821                      Compound
NAME        DNA adenine
FORMULA     C10H14N5O6P(C5H8O5PR)n(C5H8O5PR)n
REACTION    R02960 R02961 R03904
ENZYME      2.1.1.72        2.6.99.1        4.3.2.4
DBLINKS     PubChem: 4079
ATOM        46
            1   C1y C    19.3200  -23.0300
            2   C1y C    20.7200  -23.0300
            3   C1x C    21.1400  -21.7000
            4   C1y C    20.0200  -20.8600
            5   O2x O    18.9000  -21.7000
            6   O2b O    21.7000  -24.0100
            7   C1b C    18.1300  -23.7300
            8   R   R    19.3200  -19.6700
            9   O2b O    16.7300  -23.7300
            10  P1b P    15.3300  -23.7300
            11  O1c O    15.3300  -25.1300
            12  O1c O    15.3300  -22.3300
            13  O1c O    13.9300  -23.7300
            14  C1y C    27.7200  -23.3100
            15  C1y C    29.1200  -23.3100
            16  C1x C    29.5400  -21.9800
            17  C1y C    28.4200  -21.1400
            18  O2x O    27.3000  -21.9800
            19  O2b O    29.8900  -24.1500
            20  C1b C    26.5300  -24.0100
            21  O2b O    25.1300  -24.0100
            22  P1b P    23.7300  -24.0100
            23  O1c O    23.7300  -25.4100
            24  O1c O    23.7300  -22.6100
            25  C1y C    36.4000  -23.4500
            26  C1y C    37.8000  -23.4500
            27  C1x C    38.2200  -22.1200
            28  C1y C    37.1000  -21.2800
            29  O2x O    35.9800  -22.1200
            30  O1a O    38.7800  -24.4300
            31  C1b C    35.2100  -24.1500
            32  R   R    36.4000  -20.0900
            33  O2b O    33.8100  -24.1500
            34  P1b P    32.4100  -24.1500
            35  O1c O    32.4100  -25.5500
            36  O1c O    32.4100  -22.7500
            37  C8y C    28.0000  -17.9900
            38  C8y C    28.0000  -19.3900
            39  N5x N    26.8100  -20.0900
            40  C8x C    25.5500  -19.3900
            41  N5x N    25.5500  -17.9900
            42  C8y C    26.8100  -17.2900
            43  N4y N    29.3300  -19.8100
            44  C8x C    30.1700  -18.6900
            45  N5x N    29.3300  -17.5700
            46  N1a N    26.8100  -15.8900
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   42  46 1
            50   17  43 1 #Up
BRACKET     1    14.9800  -26.3900   14.9800  -19.0400
            1    21.9800  -19.0400   21.9800  -26.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12
  REPEAT    1
            2    32.0600  -26.8100   32.0600  -19.4600
            2    39.1300  -19.4600   39.1300  -26.8100
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36
  REPEAT    2
///
ENTRY       C00822                      Compound
NAME        Dopaquinone
FORMULA     C9H9NO4
MASS        195.0532
REACTION    R00045 R02078 R02962 R03672 R08848
PATHWAY     ko00350  Tyrosine metabolism
            ko00965  Betalain biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.10.3.1        1.14.18.1
DBLINKS     CAS: 4430-97-1 25520-73-4
            PubChem: 4080
            ChEBI: 16852
            3DMET: B01340
ATOM        14
            1   C5x C    21.4200  -23.2400
            2   C5x C    21.4200  -24.6400
            3   C2x C    22.6800  -22.4700
            4   O5x O    20.2300  -22.5400
            5   C2x C    22.6800  -25.3400
            6   O5x O    20.3000  -25.3400
            7   C2y C    23.8700  -23.1700
            8   C2x C    23.8700  -24.5700
            9   C1b C    25.0600  -22.4700
            10  C1c C    26.3200  -23.1700
            11  C6a C    27.5100  -22.4000
            12  N1a N    26.3200  -24.5700
            13  O6a O    28.7700  -23.1000
            14  O6a O    27.5100  -21.0000
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     5   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   11  14 2
            14    7   8 1
///
ENTRY       C00823                      Compound
NAME        1-Hexadecanol;
            Hexadecanol;
            Cetyl alcohol;
            Palmityl alcohol;
            16-Hexadecanol
FORMULA     C16H34O
MASS        242.261
REMARK      Same as: D00099
REACTION    R02462
PATHWAY     ko00071  Fatty acid metabolism
ENZYME      1.1.1.164       1.1.1.192
DBLINKS     CAS: 36653-82-4
            PubChem: 4081
            ChEBI: 16125
            LIPIDMAPS: LMFA05000061
            PDB-CCD: PL3
            3DMET: B00182
            NIKKAJI: J3.499A
ATOM        17
            1   C1b C    22.1200  -16.4981
            2   C1b C    20.9106  -15.7969
            3   C1b C    23.3294  -15.7969
            4   C1b C    19.6949  -16.4981
            5   C1b C    24.5451  -16.4981
            6   C1b C    18.4856  -15.7969
            7   C1b C    25.7544  -15.7969
            8   C1b C    17.2762  -16.4981
            9   C1b C    26.9638  -16.4981
            10  C1b C    16.0605  -15.7969
            11  C1b C    28.1795  -15.7969
            12  C1b C    14.8512  -16.4981
            13  C1b C    29.3888  -16.4981
            14  C1b C    13.6355  -15.7969
            15  C1b C    30.6045  -15.7969
            16  C1a C    12.4261  -16.4981
            17  O1a O    31.8139  -16.4981
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
///
ENTRY       C00824                      Compound
NAME        Iron-sulfur
FORMULA     FeHS
MASS        88.9148
ENZYME      1.2.1.58 (C)    1.2.3.1 (C)     1.2.99.2 (C)    1.3.1.31 (C)
            1.3.5.1 (C)     1.4.1.13 (C)    1.4.7.1 (C)     1.5.5.1 (C)
            1.6.5.3 (C)     1.6.99.3 (C)    1.7.7.1 (C)     1.7.7.2 (C)
            1.8.99.3 (C)    1.12.1.2 (C)    1.12.2.1 (C)    1.14.12.3 (C)
            1.14.12.7 (C)   1.14.12.8 (C)   1.14.99.24 (C)  1.17.3.2 (C)
            1.18.6.1 (C)    1.19.6.1 (C)    2.8.1.6 (C)     4.2.1.3 (C)
DBLINKS     PubChem: 4082
            ChEBI: 30408
ATOM        2
            1   S1a S    23.3710  -15.1470
            2   Z   Fe   21.4990  -16.4930
BOND        1
            1     1   2 1
///
ENTRY       C00825                      Compound
NAME        Kanamycin B;
            Bekanamycin;
            Nebramycin factor 5
FORMULA     C18H37N5O10
MASS        483.254
REMARK      Same as: D07497
COMMENT     Source: Streptomyces kanamyceticus [TAX:1967]
REACTION    R01889
ENZYME      2.3.1.82
DBLINKS     CAS: 4696-76-8
            PubChem: 4083
            ChEBI: 28098
            KNApSAcK: C00018692
            PDB-CCD: 9CS
            NIKKAJI: J8.763G
ATOM        33
            1   C1y C    32.8644  -15.4410
            2   C1y C    32.8644  -14.0382
            3   C1y C    31.6486  -13.3367
            4   C1y C    30.4796  -14.0382
            5   C1y C    30.4796  -15.4410
            6   O2x O    31.6486  -16.1424
            7   O2a O    29.2638  -16.1424
            8   C1y C    29.2638  -17.5452
            9   C1y C    28.0480  -18.2467
            10  C1y C    28.0480  -19.6495
            11  C1y C    29.2170  -20.3509
            12  C1x C    30.4328  -19.6495
            13  C1y C    30.4328  -18.2467
            14  O2a O    26.8322  -20.3509
            15  C1b C    34.0802  -16.1424
            16  N1a N    29.2638  -13.3367
            17  N1a N    31.6486  -17.5452
            18  N1a N    29.2170  -21.7538
            19  O1a O    26.8322  -17.5452
            20  N1a N    34.0802  -17.5452
            21  C1y C    25.5696  -21.0523
            22  O2x O    24.4006  -20.3509
            23  C1y C    23.1381  -21.0523
            24  C1y C    23.1381  -22.4552
            25  C1y C    24.3539  -23.1566
            26  C1y C    25.5696  -22.4552
            27  O1a O    34.0802  -13.3367
            28  O1a O    31.6486  -11.9339
            29  C1b C    21.9690  -20.3042
            30  O1a O    20.7065  -21.0056
            31  O1a O    21.9223  -23.1098
            32  N1a N    24.3539  -24.5594
            33  O1a O    26.7854  -23.1566
BOND        35
            1    26  21 1
            2    11  12 1
            3    12  13 1
            4    13   8 1
            5     6   1 1
            6    10  14 1 #Down
            7     1  15 1 #Up
            8     5   7 1 #Down
            9     4  16 1 #Down
            10   13  17 1 #Up
            11    8   7 1 #Down
            12    2  27 1 #Down
            13   11  18 1 #Up
            14    3  28 1 #Up
            15    1   2 1
            16    9  19 1 #Up
            17    2   3 1
            18   15  20 1
            19    3   4 1
            20   23  29 1 #Up
            21   29  30 1
            22   21  14 1 #Down
            23   24  31 1 #Down
            24    4   5 1
            25   25  32 1 #Up
            26    5   6 1
            27   26  33 1 #Down
            28    8   9 1
            29    9  10 1
            30   10  11 1
            31   21  22 1
            32   22  23 1
            33   23  24 1
            34   24  25 1
            35   25  26 1
///
ENTRY       C00826                      Compound
NAME        L-Arogenate;
            L-Arogenic acid;
            Pretyrosine
FORMULA     C10H13NO5
MASS        227.0794
REACTION    R00691 R00732 R00733 R01731 R07276
PATHWAY     ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.43        1.3.1.78        1.3.1.79        2.6.1.57
            2.6.1.78        2.6.1.79        4.2.1.51        4.2.1.91
DBLINKS     CAS: 53078-86-7
            PubChem: 4084
            ChEBI: 17530
            KNApSAcK: C00007338
            3DMET: B04732
            NIKKAJI: J157.886C
ATOM        16
            1   C1z C    26.4974  -17.3772
            2   C1b C    27.6883  -16.6869
            3   C2x C    25.3063  -18.0741
            4   C2x C    27.7136  -18.0741
            5   C6a C    25.3126  -16.6804
            6   C1c C    28.8858  -17.3772
            7   C2x C    25.3063  -19.4680
            8   C2x C    27.7136  -19.4680
            9   O6a O    23.8175  -17.4914
            10  O6a O    25.3572  -15.4261
            11  C6a C    30.0766  -16.6869
            12  N1a N    28.8858  -18.7520
            13  C1y C    26.5036  -20.1711
            14  O6a O    31.2677  -17.3772
            15  O6a O    30.0766  -15.3754
            16  O1a O    26.4974  -21.6855
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1
            13   11  14 1
            14   11  15 2
            15   13  16 1
            16    8  13 1
///
ENTRY       C00827                      Compound
NAME        Lactoyl-CoA
FORMULA     C24H40N7O18P3S
MASS        839.1363
REACTION    R01449 R02963 R05508
PATHWAY     ko00640  Propanoate metabolism
            ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      2.8.3.1         4.2.1.54
DBLINKS     PubChem: 4085
            ChEBI: 15529
            3DMET: B04733
            NIKKAJI: J2.660.140A
ATOM        53
            1   N4y N    21.7429  -13.6861
            2   C1y C    20.2392  -14.7022
            3   C8y C    24.0069  -13.6861
            4   C8x C    21.7429  -12.3787
            5   C1y C    19.8471  -15.9146
            6   O2x O    19.1695  -13.9298
            7   C8y C    24.0069  -12.3787
            8   N5x N    25.1242  -14.3456
            9   N5x N    22.8719  -11.7190
            10  C1y C    18.5277  -15.9146
            11  O1a O    20.6077  -16.9605
            12  C1y C    18.1177  -14.6844
            13  C8y C    25.1242  -11.7309
            14  C8x C    26.2592  -13.6861
            15  O2b O    17.8430  -16.8964
            16  C1b C    16.9113  -14.3041
            17  N5x N    26.2592  -12.3787
            18  N1a N    25.1183  -10.5812
            19  P1b P    16.4894  -16.8358
            20  O2b O    15.2103  -15.2761
            21  O1c O    16.5204  -15.5356
            22  O1c O    15.2294  -16.8654
            23  O1c O    16.5534  -18.2013
            24  P1b P    13.7083  -15.2299
            25  O2c O    13.7022  -18.1867
            26  O1c O    13.6903  -13.6899
            27  O1c O    12.3368  -15.2820
            28  P1b P    13.7022  -20.9521
            29  O2b O    15.0453  -20.9283
            30  O1c O    13.7141  -22.4338
            31  O1c O    12.4007  -20.9283
            32  C1b C    16.1626  -20.2805
            33  C1d C    17.2799  -20.9283
            34  C1c C    18.4030  -20.2805
            35  C1a C    17.2799  -22.2938
            36  C1a C    17.2680  -19.5021
            37  C5a C    19.5203  -20.9283
            38  O1a O    18.4030  -19.0611
            39  N1b N    20.6376  -20.2805
            40  O5a O    19.5203  -22.2938
            41  C1b C    21.7607  -20.9283
            42  C1b C    22.8780  -20.2805
            43  C5a C    23.9951  -20.9283
            44  N1b N    25.1184  -20.2805
            45  O5a O    23.9951  -22.2880
            46  C1b C    26.2355  -20.9283
            47  C1b C    27.3589  -20.2805
            48  S2a S    28.4760  -20.9283
            49  C5a C    29.5932  -20.2805
            50  C1c C    30.7164  -20.9283
            51  O5a O    29.5932  -19.0611
            52  C1a C    31.8337  -20.2805
            53  O1a O    30.7164  -22.2880
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1
///
ENTRY       C00828                      Compound
NAME        Menaquinone;
            Vitamin K2
FORMULA     C16H16O2(C5H8)n
REMARK
COMMENT     Menatetrenone (n=3) [DR:D00100]
            natural product
REACTION    R02964 R02965 R04993 R08596
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.6.5.2         1.12.5.1        2.1.1.-
DBLINKS     CAS: 11032-49-8 1182-68-9
            PubChem: 4086
            LipidBank: VVK0003 VVK0004 VVK0005 VVK0006 VVK0007 VVK0008 VVK0009
                       VVK0010 VVK0011 VVK0012 VVK0013 VVK0014 VVK0015
            NIKKAJI: J10.613E
ATOM        23
            1   C8x C    18.3400  -16.5200
            2   C8x C    18.3400  -15.1200
            3   C8x C    19.5300  -14.4200
            4   C8y C    20.7900  -15.1200
            5   C8y C    20.7900  -16.5200
            6   C8x C    19.5300  -17.2200
            7   C5x C    21.9800  -14.4200
            8   C2y C    23.1700  -15.1200
            9   C2y C    23.1700  -16.5200
            10  C5x C    21.9800  -17.2200
            11  O5x O    21.9800  -18.6200
            12  O5x O    21.9800  -13.0200
            13  C1b C    24.3600  -14.4200
            14  C2b C    25.6200  -15.1200
            15  C2c C    26.8100  -14.4200
            16  C1b C    28.0000  -15.1200
            17  C1b C    29.2600  -14.4200
            18  C2b C    30.4500  -15.1200
            19  C2c C    31.6400  -14.4200
            20  C1a C    32.9000  -15.1200
            21  C1a C    26.8100  -13.0200
            22  C1a C    31.6400  -13.0200
            23  C1a C    24.3600  -17.2200
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   10  11 2
            13    7  12 2
            14    8  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  21 1
            23   19  22 1
            24    9  23 1
BRACKET     1    24.1500  -15.5400   24.1500  -12.8100
            1    28.7700  -12.8100   28.7700  -15.5400
            1  n
  ORIGINAL  1   13  14  15  16  21
  REPEAT    1
///
ENTRY       C00829                      Compound
NAME        Naphthalene
FORMULA     C10H8
MASS        128.0626
REACTION    R02968 R07000 R07001
PATHWAY     ko00626  Naphthalene and anthracene degradation
            ko00980  Metabolism of xenobiotics by cytochrome P450
            ko01100  Metabolic pathways
            map07114  Naphthalene family
ENZYME      1.14.12.12      1.14.14.1
DBLINKS     CAS: 91-20-3
            PubChem: 4087
            ChEBI: 16482
            KNApSAcK: C00001259
            PDB-CCD: NPY
            3DMET: B00183
            NIKKAJI: J2.839H
ATOM        10
            1   C8y C    22.1137  -16.8689
            2   C8y C    22.1137  -15.4711
            3   C8x C    20.9000  -17.5743
            4   C8x C    23.3336  -17.5678
            5   C8x C    20.9000  -14.7784
            6   C8x C    23.3273  -14.7595
            7   C8x C    19.7056  -16.8689
            8   C8x C    24.5536  -16.8754
            9   C8x C    19.7056  -15.4711
            10  C8x C    24.5471  -15.4646
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7   9 1
            11    8  10 1
///
ENTRY       C00830                      Compound
NAME        Oxomalonate;
            Oxomalonic acid;
            Ketomalonic acid;
            Mesoxalic acid
FORMULA     C3H2O5
MASS        117.9902
REACTION    R02969 R02970
ENZYME      1.1.1.167       2.6.1.47
DBLINKS     CAS: 473-90-5
            PubChem: 4088
            ChEBI: 30842
            PDB-CCD: MAK
            3DMET: B00184
            NIKKAJI: J5.957I
ATOM        8
            1   C5a C    23.4657  -14.4406
            2   C6a C    22.2841  -15.1158
            3   C6a C    24.6472  -15.1158
            4   O5a O    23.4657  -13.0777
            5   O6a O    22.2841  -16.6148
            6   O6a O    21.1087  -14.4343
            7   O6a O    24.6472  -16.6148
            8   O6a O    25.8226  -14.4343
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
///
ENTRY       C00831                      Compound
NAME        Pantetheine;
            (R)-Pantetheine
FORMULA     C11H22N2O4S
MASS        278.13
REACTION    R02971 R02972 R02973
PATHWAY     ko00770  Pantothenate and CoA biosynthesis
ENZYME      2.7.1.33        2.7.1.34        3.5.1.92        4.1.1.30
DBLINKS     CAS: 496-65-1
            PubChem: 4089
            ChEBI: 16753
            3DMET: B00185
            NIKKAJI: J15.187D
ATOM        18
            1   O1a O    17.5000  -20.5800
            2   C1b C    18.7124  -19.8800
            3   C1d C    19.9249  -20.5800
            4   C1c C    21.1373  -19.8800
            5   C5a C    22.3497  -20.5800
            6   N1b N    23.5622  -19.8800
            7   C1b C    24.7746  -20.5800
            8   C1b C    25.9870  -19.8800
            9   C5a C    27.1995  -20.5800
            10  N1b N    28.4119  -19.8800
            11  C1b C    29.6244  -20.5800
            12  C1b C    30.8368  -19.8800
            13  S1a S    32.0492  -20.5800
            14  O1a O    21.1373  -18.4800
            15  O5a O    22.3497  -21.9799
            16  O5a O    27.1995  -21.9797
            17  C1a C    18.9349  -21.5699
            18  C1a C    20.9148  -21.5699
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    4  14 1 #Up
            14    5  15 2
            15    9  16 2
            16    3  17 1
            17    3  18 1
///
ENTRY       C00832                      Compound
NAME        Paromomycin;
            Paromomycin I;
            Aminosidin;
            Catenulin;
            Hydroxymycin;
            Monomycin A;
            Zygomycin A1;
            Neomycin E
FORMULA     C23H45N5O14
MASS        615.2963
REMARK      Same as: D07467
DBLINKS     CAS: 7542-37-2
            PubChem: 4090
            PDB-CCD: PAR
            NIKKAJI: J8.952D
ATOM        42
            1   C1y C    15.3965  -21.6425
            2   C1y C    15.3965  -23.0327
            3   C1y C    16.5973  -23.7313
            4   C1y C    17.7982  -23.0327
            5   C1y C    17.7982  -21.6425
            6   O2x O    16.5973  -20.9508
            7   O2a O    19.0035  -20.9517
            8   C1y C    21.2127  -19.8248
            9   C1y C    21.6433  -18.5029
            10  O2x O    20.5143  -17.6798
            11  C1y C    19.3851  -18.5029
            12  C1y C    19.8226  -19.8248
            13  O2a O    23.1750  -18.0703
            14  O1a O    23.5422  -20.8497
            15  C1y C    24.7417  -20.1502
            16  C1y C    25.9506  -20.8331
            17  C1x C    27.1502  -20.1336
            18  C1y C    27.1407  -18.7440
            19  C1y C    25.9315  -18.0540
            20  C1y C    24.7321  -18.7606
            21  N1a N    25.9602  -22.2232
            22  N1a N    28.3338  -18.0371
            23  O2a O    25.9220  -16.6639
            24  C1y C    27.1222  -15.9638
            25  O2x O    28.3167  -16.6490
            26  C1y C    29.5869  -15.9491
            27  C1y C    29.5767  -14.5588
            28  C1y C    28.2976  -13.8685
            29  C1y C    27.1045  -14.5754
            30  C1b C    30.7264  -16.6324
            31  O1a O    30.7361  -18.0226
            32  N1a N    25.8926  -13.8887
            33  O1a O    28.2879  -12.4783
            34  O1a O    30.7074  -13.8518
            35  C1b C    18.0619  -18.0703
            36  O1a O    22.0246  -20.9518
            37  O1a O    17.0351  -19.0042
            38  C1b C    14.1919  -20.9501
            39  O1a O    14.1919  -23.7320
            40  N1a N    19.0035  -23.7305
            41  O1a O    16.5990  -25.1216
            42  N1a N    12.9865  -21.6413
BOND        45
            1    19  23 1 #Down
            2    20  13 1 #Up
            3    10  11 1
            4    24  23 1 #Down
            5    11  12 1
            6    12   8 1
            7     5   6 1
            8     9  13 1 #Up
            9     6   1 1
            10   24  25 1
            11   25  26 1
            12   26  27 1
            13   27  28 1
            14   28  29 1
            15   29  24 1
            16   26  30 1 #Up
            17   15  14 1 #Down
            18   30  31 1
            19    5   7 1 #Down
            20   29  32 1 #Down
            21   28  33 1 #Up
            22    1   2 1
            23   27  34 1 #Down
            24    2   3 1
            25   11  35 1 #Up
            26   12   7 1 #Down
            27    3   4 1
            28    8  36 1 #Down
            29   15  16 1
            30   35  37 1
            31   16  17 1
            32    1  38 1 #Down
            33   17  18 1
            34    2  39 1 #Down
            35   18  19 1
            36    4  40 1 #Down
            37   19  20 1
            38    3  41 1 #Up
            39   20  15 1
            40   38  42 1
            41    4   5 1
            42   16  21 1 #Up
            43    8   9 1
            44   18  22 1 #Up
            45    9  10 1
///
ENTRY       C00833                      Compound
NAME        Procollagen
DBLINKS     PubChem: 4091
///
ENTRY       C00834                      Compound
NAME        Prothrombin;
            Blood-coagulation factor II
DBLINKS     CAS: 9001-26-7
            PubChem: 4092
///
ENTRY       C00835                      Compound
NAME        Sepiapterin
FORMULA     C9H11N5O3
MASS        237.0862
REACTION    R02974 R02975
ENZYME      1.1.1.153       3.5.4.24
DBLINKS     CAS: 17094-01-8
            PubChem: 4093
            ChEBI: 16095
            NIKKAJI: J533.231A
ATOM        17
            1   C8y C    23.7486  -18.1855
            2   C8y C    23.7486  -16.7811
            3   N1x N    24.9754  -18.8971
            4   N5x N    22.5277  -18.8971
            5   N2x N    24.9637  -16.0709
            6   C8y C    22.5277  -16.0885
            7   C1x C    26.2020  -18.1984
            8   C8y C    21.3243  -18.1855
            9   C2y C    26.1962  -16.7753
            10  N4x N    21.3243  -16.7811
            11  O5x O    22.5218  -14.7017
            12  N1a N    20.1222  -18.8796
            13  C5a C    27.3868  -16.0768
            14  C1c C    28.5960  -16.7637
            15  O5a O    27.3868  -14.6900
            16  C1a C    29.7923  -16.0709
            17  O1a O    28.6019  -18.1564
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1 #Down
            17    7   9 1
            18    8  10 1
///
ENTRY       C00836                      Compound
NAME        Sphinganine;
            Dihydrosphingosine;
            2-Amino-1,3-dihydroxyoctadecane
FORMULA     C18H39NO2
MASS        301.2981
REMARK
REACTION    R02976 R02978 R02979 R06517 R06518 R06520 R06525
PATHWAY     ko00600  Sphingolipid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.102       1.3.99.-        2.3.1.24        2.7.1.91
            3.1.3.4         3.1.3.-         3.5.1.23
DBLINKS     CAS: 764-22-7
            PubChem: 4094
            ChEBI: 16566
            LIPIDMAPS: LMSP01020001
            LipidBank: DLB0010
            KNApSAcK: C00007540
            3DMET: B04734
            NIKKAJI: J14.383I
ATOM        21
            1   C1c C    21.3803  -10.1016
            2   C1c C    22.6085  -10.7832
            3   N1a N    21.3680   -8.7014
            4   C1b C    20.1765  -10.8140
            5   C1b C    23.8183  -10.0771
            6   O1a O    22.6207  -12.1896
            7   O1a O    18.9605  -10.1262
            8   C1b C    25.0343  -10.7586
            9   C1b C    26.2441  -10.0525
            10  C1b C    27.4662  -10.7342
            11  C1b C    28.6761  -10.0279
            12  C1b C    29.8921  -10.7097
            13  C1b C    31.1080  -10.0033
            14  C1b C    32.3240  -10.6851
            15  C1b C    33.5338   -9.9727
            16  C1b C    34.7559  -10.6605
            17  C1b C    35.9658   -9.9481
            18  C1b C    37.1879  -10.6359
            19  C1b C    38.3916   -9.9235
            20  C1b C    39.6198  -10.6113
            21  C1a C    40.8236   -9.8990
BOND        20
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       C00837                      Compound
NAME        Streptidine
FORMULA     C8H18N6O4
MASS        262.139
DBLINKS     CAS: 85-17-6
            PubChem: 4095
            ChEBI: 27405
            NIKKAJI: J4.910G
ATOM        18
            1   C1y C    27.9129  -20.2215
            2   C1y C    27.9129  -18.8945
            3   C1y C    29.0686  -20.8879
            4   N1b N    26.5328  -21.0581
            5   C1y C    29.0686  -18.2218
            6   O1a O    26.7573  -18.1528
            7   C1y C    30.2244  -20.2215
            8   O1a O    29.0748  -22.2838
            9   C2c C    24.7165  -20.2694
            10  C1y C    30.2244  -18.8945
            11  N1b N    29.0686  -16.8259
            12  O1a O    31.4997  -20.9569
            13  N2a N    24.7165  -18.9424
            14  N1a N    23.5609  -20.9360
            15  O1a O    31.3617  -18.2218
            16  C2c C    30.2244  -16.1655
            17  N1a N    31.3739  -16.8259
            18  N2a N    30.2244  -14.8325
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 2
            13    9  14 1
            14   10  15 1 #Down
            15   11  16 1
            16   16  17 1
            17   16  18 2
            18    7  10 1
///
ENTRY       C00839                      Compound
NAME        Tropomyosin;
            Tropomyosin serine;
            Unphosphorylated tropomyosin
FORMULA     C4H6N2O3R2
REACTION    R02980
ENZYME      2.7.11.28
DBLINKS     PubChem: 4096
ATOM        11
            1   C1c C    27.7646  -22.0083
            2   C5a C    26.5482  -22.7126
            3   N1b N    27.7646  -20.6115
            4   C1b C    28.9695  -22.7126
            5   N1b N    25.3376  -22.0083
            6   O5a O    26.5482  -24.1153
            7   C5a C    26.5482  -19.9130
            8   O1a O    30.1802  -22.0083
            9   R   R    24.1270  -22.7126
            10  O5a O    26.5482  -18.5161
            11  R   R    25.3376  -20.6115
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C00840                      Compound
NAME        Vasopressin;
            Antidiuretic hormone;
            ADH;
            VP
REMARK      Same as: D00101
COMMENT     see Lypressin [CPD:C07105] and Argipressin [CPD:C13662]
            Antidiuretic hormone (ADH)
DBLINKS     CAS: 11000-17-2
            PubChem: 4097
            ChEBI: 9937
            NIKKAJI: J356.271I
///
ENTRY       C00841                      Compound
NAME        Xanthotoxol;
            8-Hydroxypsoralen;
            8-Hydroxyfuranocoumarin
FORMULA     C11H6O4
MASS        202.0266
REMARK
REACTION    R02982
PATHWAY     map01061  Biosynthesis of phenylpropanoids
ENZYME      2.1.1.70
DBLINKS     CAS: 2009-24-7
            PubChem: 4098
            ChEBI: 15709
            KNApSAcK: C00000582
            3DMET: B00186
            NIKKAJI: J7.847F
ATOM        15
            1   C8x C    24.6400  -19.9500
            2   C8y C    24.6400  -18.5500
            3   O7x O    25.8300  -17.8500
            4   C8y C    27.0900  -18.5500
            5   C8y C    27.0900  -19.9500
            6   C8x C    25.8300  -20.6500
            7   C8y C    28.2800  -17.8500
            8   C8y C    29.4700  -18.5500
            9   C8y C    29.4700  -19.9500
            10  C8x C    28.2800  -20.6500
            11  O2x O    30.8000  -18.1300
            12  C8x C    31.6400  -19.2500
            13  C8x C    30.8000  -20.3700
            14  O1a O    28.2800  -16.4500
            15  O6a O    23.4500  -17.8500
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 2
            15    9  13 1
            16    7  14 1
            17    2  15 2
///
ENTRY       C00842                      Compound
NAME        dTDP-glucose;
            dTDP-D-glucose;
            dTDP-alpha-D-glucose
FORMULA     C16H26N2O16P2
MASS        564.0758
REACTION    R02328 R02983 R02984 R06513
PATHWAY     ko00521  Streptomycin biosynthesis
            ko00523  Polyketide sugar unit biosynthesis
            ko01055  Biosynthesis of vancomycin group antibiotics
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.-         2.7.7.24        4.2.1.46        5.1.3.2
DBLINKS     CAS: 2196-62-5
            PubChem: 4099
            ChEBI: 15700
            KNApSAcK: C00007456
            PDB-CCD: DAU
            3DMET: B04735
            NIKKAJI: J631.152K
ATOM        36
            1   C1y C    33.0622  -22.1493
            2   N4y N    33.7926  -20.1099
            3   O2x O    31.9459  -21.3487
            4   C1x C    32.6355  -23.4642
            5   C8y C    32.6004  -19.4028
            6   C8x C    35.0022  -19.4028
            7   C1y C    30.8357  -22.1493
            8   C1y C    31.2623  -23.4642
            9   N4x N    32.6004  -18.0119
            10  O5x O    31.4084  -20.0866
            11  C8y C    35.0022  -18.0119
            12  C1b C    29.5383  -21.7168
            13  O1a O    30.4500  -24.5745
            14  C8y C    33.7926  -17.3166
            15  C1a C    36.1826  -17.3166
            16  O2b O    28.5040  -22.6286
            17  O5x O    33.7926  -15.9492
            18  P1b P    27.1309  -22.6286
            19  O2c O    25.7575  -22.6286
            20  O1c O    27.1249  -24.0017
            21  O1c O    27.1309  -21.2494
            22  P1b P    24.3843  -22.6286
            23  O2b O    23.0109  -22.6343
            24  O1c O    24.3843  -24.0017
            25  O1c O    24.3843  -21.2494
            26  C1y C    21.8189  -23.3298
            27  O2x O    20.6150  -22.6343
            28  C1y C    21.8189  -24.7206
            29  C1y C    19.4230  -23.3298
            30  C1y C    20.6150  -25.4159
            31  O1a O    23.0109  -25.3985
            32  C1y C    19.4230  -24.7206
            33  C1b C    18.2308  -22.6343
            34  O1a O    20.6093  -26.8008
            35  O1a O    18.2308  -25.3985
            36  O1a O    18.2308  -21.2669
BOND        38
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36    7   8 1
            37   11  14 1
            38   30  32 1
///
ENTRY       C00843                      Compound
NAME        (-)-Menthone;
            l-Menthone;
            p-Menthan-3-one
FORMULA     C10H18O
MASS        154.1358
REMARK
REACTION    R02177 R02548 R06419 R08925
PATHWAY     ko00902  Monoterpenoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.207       1.1.1.208       1.14.13.105
DBLINKS     CAS: 14073-97-3
            PubChem: 4100
            ChEBI: 15410
            LIPIDMAPS: LMPR0102090004
            KNApSAcK: C00000811
            3DMET: B01341
            NIKKAJI: J9.142A
ATOM        11
            1   C1x C    16.9400  -18.4100
            2   C1x C    16.9400  -19.8100
            3   C1y C    18.1524  -20.5100
            4   C5x C    19.3649  -19.8100
            5   C1x C    19.3649  -18.4100
            6   C1y C    18.1524  -17.7100
            7   C1a C    18.1524  -16.3102
            8   C1c C    18.1524  -21.9098
            9   O5x O    20.5960  -20.5210
            10  C1a C    16.9232  -22.6196
            11  C1a C    19.3480  -22.6002
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Up
            8     3   8 1 #Down
            9     4   9 2
            10    8  10 1
            11    8  11 1
///
ENTRY       C00844                      Compound
NAME        (R)-Prunasin
FORMULA     C14H17NO6
MASS        295.1056
REMARK
REACTION    R02558 R02985
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      3.2.1.117       3.2.1.118
DBLINKS     CAS: 99-18-3
            PubChem: 4101
            ChEBI: 17396
            KNApSAcK: C00001454
            NIKKAJI: J113.483C
ATOM        21
            1   C1y C    27.0696  -18.7222
            2   O2a O    28.9555  -17.7789
            3   O2x O    25.8524  -18.0274
            4   C1y C    27.0696  -20.1114
            5   C1y C    24.6542  -18.7222
            6   C1y C    25.8524  -20.7997
            7   O1a O    28.1976  -20.8698
            8   C1y C    24.6542  -20.1114
            9   C1b C    23.5327  -18.1677
            10  O1a O    25.8589  -22.1954
            11  O1a O    23.5327  -20.8698
            12  O1a O    22.4747  -18.9198
            13  C1c C    30.8358  -18.4563
            14  C3b C    32.0424  -17.7149
            15  C8y C    30.8740  -19.8800
            16  C8x C    29.6779  -20.6140
            17  C8x C    29.6454  -22.0135
            18  C8x C    30.9462  -22.6808
            19  C8x C    32.1423  -21.9467
            20  C8x C    32.1048  -20.5472
            21  N3a N    33.2549  -17.0149
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1 #Up
            10    8  11 1 #Down
            11    9  12 1
            12    6   8 1
            13   13   2 1 #Down
            14   13  14 1
            15   13  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   14  21 3
///
ENTRY       C00845                      Compound
NAME        2-Furoyl-CoA
FORMULA     C26H38N7O18P3S
MASS        861.1207
REACTION    R02986 R02987
ENZYME      1.3.99.8        6.2.1.31
DBLINKS     PubChem: 4102
            ChEBI: 15474
            NIKKAJI: J2.730.859G
ATOM        55
            1   N4y N     0.6448    2.8724
            2   C1y C     0.3310    1.5690
            3   C8y C    -0.6690    2.8724
            4   C8x C     0.6448    3.6310
            5   C1y C     0.1069    0.8655
            6   O2x O    -0.2862    2.0172
            7   C8y C    -0.6690    3.6310
            8   N5x N    -1.3241    2.4897
            9   N5x N    -0.0103    4.0138
            10  C1y C    -0.6586    0.8655
            11  O1a O     0.5483    0.2586
            12  C1y C    -0.8966    1.5793
            13  C8y C    -1.3241    4.0069
            14  C8x C    -1.9759    2.8724
            15  O2b O    -1.0448    0.3276
            16  C1b C    -1.6000    1.8000
            17  N5x N    -1.9759    3.6310
            18  N1a N    -1.3276    4.7552
            19  P1b P    -1.8414    0.3345
            20  O2b O    -2.6276    1.3172
            21  O1c O    -1.7828    1.0448
            22  O1c O    -2.5759    0.3138
            23  O1c O    -1.8483   -0.4207
            24  P1b P    -3.8241    1.3035
            25  O2c O    -3.8241   -0.2828
            26  O1c O    -3.8172    2.0621
            27  O1c O    -4.5759    1.3172
            28  P1b P    -3.8172   -1.8138
            29  O2b O    -3.0379   -1.7966
            30  O1c O    -3.8310   -2.7000
            31  O1c O    -4.5724   -1.8000
            32  C1b C    -2.3897   -1.4241
            33  C1d C    -1.7414   -1.8000
            34  C1c C    -1.0931   -1.4241
            35  C1a C    -1.7483   -2.4655
            36  C1a C    -1.7586   -1.0241
            37  C5a C    -0.4414   -1.8000
            38  O1a O    -1.0931   -0.6759
            39  N1b N     0.2069   -1.4241
            40  O5a O    -0.4414   -2.5483
            41  C1b C     0.8552   -1.8000
            42  C1b C     1.5069   -1.4241
            43  C5a C     2.1552   -1.8000
            44  N1b N     2.8034   -1.4241
            45  O5a O     2.1552   -2.5483
            46  C1b C     3.4552   -1.8000
            47  C1b C     4.1034   -1.4241
            48  S2a S     4.7552   -1.8000
            49  C5a C     5.4035   -1.4241
            50  C8y C     6.0517   -1.8000
            51  O5a O     5.4035   -0.6724
            52  C8x C     6.8000   -1.8000
            53  O2x O     5.6759   -2.4483
            54  C8x C     6.8000   -3.0931
            55  C8x C     6.0483   -3.0931
BOND        58
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   52  54 1
            54   53  55 1
            55    7   9 1
            56   10  12 1
            57   14  17 1
            58   54  55 2
///
ENTRY       C00846                      Compound
NAME        3-Oxoadipate;
            3-Oxoadipic acid;
            3-Keto-adipate
FORMULA     C6H8O5
MASS        160.0372
REACTION    R02988 R02989 R02990 R02991
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko01100  Metabolic pathways
ENZYME      1.3.1.32        2.8.3.6         3.1.1.24
DBLINKS     CAS: 689-31-6
            PubChem: 4103
            ChEBI: 15775 37440
            3DMET: B00187
            NIKKAJI: J309.041H
ATOM        11
            1   C5a C    26.9562  -18.8831
            2   C1b C    28.1732  -18.1814
            3   C1b C    25.7460  -18.1814
            4   O5a O    26.9562  -20.2802
            5   C1b C    29.3836  -18.8831
            6   C6a C    24.5356  -18.8831
            7   C6a C    30.5939  -18.1814
            8   O6a O    23.3251  -18.1749
            9   O6a O    24.5356  -20.2802
            10  O6a O    31.8043  -18.8831
            11  O6a O    30.5939  -16.7779
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    7  11 2
///
ENTRY       C00847                      Compound
NAME        4-Pyridoxate;
            4-Pyridoxic acid
FORMULA     C8H9NO4
MASS        183.0532
REACTION    R01709 R02992 R02993
PATHWAY     ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.-         1.2.3.1         1.2.3.8         3.1.1.27
DBLINKS     CAS: 82-82-6
            PubChem: 4104
            ChEBI: 17405
            3DMET: B00188
            NIKKAJI: J41.097G
ATOM        13
            1   C8y C    26.8800  -18.2000
            2   C8y C    28.0700  -18.9000
            3   C8y C    25.6200  -18.9000
            4   C6a C    26.8800  -16.8000
            5   C8x C    28.0700  -20.3000
            6   C1b C    29.2600  -18.2000
            7   C8y C    25.6200  -20.3000
            8   O1a O    24.4300  -18.2000
            9   O6a O    28.0700  -16.1000
            10  O6a O    25.6900  -16.1000
            11  N5x N    26.8800  -21.0000
            12  O1a O    30.5900  -18.7600
            13  C1a C    24.4300  -21.0000
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  11 2
///
ENTRY       C00848                      Compound
NAME        6-Oxocineole;
            (1R,4S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-one
FORMULA     C10H16O2
MASS        168.115
REMARK
REACTION    R02994 R02995
PATHWAY     ko00902  Monoterpenoid biosynthesis
ENZYME      1.1.1.241       1.14.13.51
DBLINKS     CAS: 70222-88-7
            PubChem: 4105
            ChEBI: 16123
            LIPIDMAPS: LMPR0102120002
            3DMET: B04736
            NIKKAJI: J288.891B
ATOM        12
            1   C1z C    27.7897  -17.9198
            2   O2x O    29.1598  -18.2065
            3   C5x C    25.9825  -18.3377
            4   C1x C    27.3561  -16.5127
            5   C1a C    28.6480  -17.0883
            6   C1z C    29.1598  -19.3401
            7   C1x C    25.6844  -19.4802
            8   C1x C    26.8528  -17.0696
            9   C1y C    27.5807  -18.9647
            10  C1a C    30.0900  -19.9002
            11  C1a C    29.1598  -20.5114
            12  O5x O    24.9131  -17.2385
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    6  11 1
            11    7   9 1
            12    8   9 1
            13    3  12 2
///
ENTRY       C00849                      Compound
NAME        Ethyl acetate
FORMULA     C4H8O2
MASS        88.0524
REMARK      Same as: D02319
DBLINKS     CAS: 141-78-6
            PubChem: 4106
            ChEBI: 27750
            KNApSAcK: C00001308
            3DMET: B00189
            NIKKAJI: J2.952A
ATOM        6
            1   C1a C    19.7438  -17.2319
            2   C1b C    20.9551  -16.5275
            3   O7a O    22.1667  -17.2248
            4   C7a C    23.3782  -16.5206
            5   C1a C    24.5896  -17.2179
            6   O6a O    23.3752  -15.1188
BOND        5
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     2   3 1
            5     4   6 2
///
ENTRY       C00850                      Compound
NAME        Aryl sulfate
FORMULA     C6H6O4S
MASS        173.9987
COMMENT     generic compound in reaction hierarchy
REACTION    R01242 R01243 R02996
ENZYME      2.8.2.1         2.8.2.22        3.1.6.1
DBLINKS     PubChem: 4107
            NIKKAJI: J32.910J
ATOM        11
            1   C8y C    26.6086  -21.6057
            2   O2a O    26.6086  -20.2149
            3   C8x C    25.4039  -22.3043
            4   C8x C    27.8328  -22.3043
            5   S4a S    27.8134  -19.5100
            6   C8x C    25.4039  -23.7141
            7   C8x C    27.8328  -23.7141
            8   O1d O    29.0119  -18.8051
            9   O1d O    28.5183  -20.7149
            10  O1d O    27.1085  -18.3116
            11  C8x C    26.6086  -24.4254
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     5  10 2
            10    6  11 2
            11    7  11 1
///
ENTRY       C00851                      Compound
NAME        Chitodextrin
DBLINKS     PubChem: 4108
///
ENTRY       C00852                      Compound
NAME        Chlorogenate;
            Chlorogenic acid;
            Caffeoyl quinic acid;
            trans-5-O-Caffeoyl-D-quinate
FORMULA     C16H18O9
MASS        354.0951
REMARK
REACTION    R01945 R02997 R02998 R04342
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            ko00941  Flavonoid biosynthesis
            ko00945  Stilbenoid, diarylheptanoid and gingerol biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.36      2.3.1.98        2.3.1.99        2.3.1.133
            3.1.1.42
DBLINKS     CAS: 327-97-9 202650-88-2
            PubChem: 4109
            ChEBI: 16112
            KNApSAcK: C00002724
            3DMET: B01342
            NIKKAJI: J108.009A J954.882C
ATOM        25
            1   C8y C    30.4690  -19.9662
            2   C8x C    30.4690  -21.3672
            3   C8x C    31.6824  -22.0678
            4   C8y C    32.8958  -21.3672
            5   C8y C    32.8958  -19.9662
            6   C8x C    31.6824  -19.2657
            7   O1a O    34.1278  -19.2547
            8   O1a O    34.1278  -22.0788
            9   C2b C    29.2557  -19.2657
            10  C2b C    28.0593  -19.9566
            11  C7a C    26.8710  -19.2706
            12  O7a O    25.6789  -19.9591
            13  O6a O    26.8708  -18.0048
            14  C1y C    24.4885  -19.2719
            15  C1x C    24.4883  -17.8648
            16  C1z C    23.2749  -17.1645
            17  C1x C    22.0617  -17.8651
            18  C1y C    22.0618  -19.2722
            19  C1y C    23.2752  -19.9725
            20  O1a O    20.8520  -19.9708
            21  O1a O    23.2753  -21.3670
            22  C6a C    24.4883  -16.4639
            23  O1a O    22.0616  -16.4639
            24  O6a O    24.4883  -15.0629
            25  O6a O    25.7210  -17.1759
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   14  12 1 #Up
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   18  20 1 #Down
            22   19  21 1 #Down
            23   16  22 1 #Up
            24   16  23 1 #Down
            25   22  24 2
            26   22  25 1
///
ENTRY       C00853                      Compound
NAME        Cob(I)alamin;
            Cbl;
            Vitamin B12s
FORMULA     C62H89CoN13O14P
MASS        1329.5722
REACTION    R00099 R01492 R02999 R07668
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.2.3.-         1.16.1.4        1.16.1.6        2.5.1.17
DBLINKS     CAS: 18534-66-2
            PubChem: 4110
            ChEBI: 15982
            NIKKAJI: J10.492B
ATOM        91
            1   Z   Co   27.8866  -16.8147
            2   N2x N    26.5576  -15.5535
            3   N1y N    26.5576  -18.2112
            4   N2x N    29.2604  -15.5985
            5   N2x N    29.2304  -18.1811
            6   N5x N    30.0004  -26.9382
            7   C1z C    25.3341  -15.7485
            8   C2y C    26.7754  -14.3373
            9   C1y C    25.3341  -18.0309
            10  C2y C    26.7603  -19.4348
            11  C2y C    28.9976  -14.3747
            12  C2y C    30.5066  -15.7111
            13  C2y C    29.0127  -19.3897
            14  C2y C    30.4766  -18.0159
            15  C8y C    31.1641  -27.3061
            16  C8x C    29.2871  -27.9293
            17  C1z C    24.7708  -14.6299
            18  C1a C    24.1177  -16.0790
            19  C1y C    25.6643  -13.7590
            20  C2y C    27.8940  -13.9169
            21  C1y C    24.7708  -19.1345
            22  C1z C    25.6643  -20.0130
            23  C2y C    27.8940  -19.8702
            24  C1z C    30.0788  -13.7590
            25  C1y C    31.0022  -14.5774
            26  C2x C    30.9647  -16.8598
            27  C1y C    30.0938  -19.9830
            28  C1z C    31.0022  -19.1345
            29  C8y C    31.1565  -28.5299
            30  C8x C    32.2152  -26.7055
            31  N4y N    30.0004  -28.9127
            32  C1b C    21.9222  -14.6225
            33  C1a C    24.4405  -13.4213
            34  C1b C    25.6868  -12.5204
            35  C1a C    27.8866  -12.6630
            36  C1b C    23.4345  -19.2621
            37  C1b C    25.2993  -22.2242
            38  C1a C    26.5631  -22.7707
            39  C1a C    27.8866  -21.1090
            40  C1b C    30.0712  -12.5054
            41  C1a C    28.6674  -11.4064
            42  C1b C    32.2484  -14.5700
            43  C1b C    30.2214  -21.2216
            44  C1a C    32.2033  -18.8193
            45  C1a C    31.4600  -20.3056
            46  C8x C    32.2152  -29.1380
            47  C8y C    33.2738  -27.3061
            48  C1y C    24.4086  -31.0958
            49  C5a C    21.3141  -13.5489
            50  C1b C    24.6208  -11.8973
            51  C5a C    22.9990  -20.4108
            52  C1b C    24.0781  -22.5673
            53  C5a C    31.1448  -11.8823
            54  C1b C    32.8491  -13.4888
            55  C1b C    31.3475  -21.7321
            56  C8y C    33.2738  -28.5299
            57  C1a C    34.3323  -26.7055
            58  C1y C    24.0407  -29.9247
            59  O2x O    23.3499  -31.6965
            60  N1a N    20.0753  -13.5339
            61  O5a O    21.9372  -12.4827
            62  C5a C    24.6358  -10.6511
            63  N1a N    21.7754  -20.6135
            64  O5a O    23.7800  -21.3568
            65  C5a C    24.0707  -23.8136
            66  N1a N    31.1374  -10.6361
            67  O5a O    32.2260  -12.4978
            68  C5a C    34.0953  -13.4814
            69  C5a C    31.4677  -22.9633
            70  C1a C    34.3323  -29.1380
            71  C1y C    22.8095  -29.9097
            72  O1a O    24.7689  -28.9487
            73  C1y C    22.4341  -31.0658
            74  N1a N    23.5623  -10.0277
            75  O5a O    25.7168  -10.0428
            76  N1b N    22.9971  -24.4367
            77  O5a O    25.1293  -24.4443
            78  N1a N    34.7110  -12.4002
            79  O5a O    34.7258  -14.5624
            80  N1a N    30.4542  -23.6766
            81  O5a O    32.6087  -23.4815
            82  O2b O    22.1036  -28.9112
            83  C1b C    21.1803  -31.4862
            84  C1b C    22.9971  -25.7206
            85  P1b P    20.7448  -28.3106
            86  O1a O    20.9251  -32.7775
            87  C1c C    21.8785  -26.3661
            88  O2b O    21.8859  -27.6500
            89  O1c O    19.6038  -27.6500
            90  O1c O    19.8139  -29.2415
            91  C1a C    20.7749  -25.7206
BOND        98
            1     1   3 1
            2     2   7 1
            3     2   8 2
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     4  12 2
            8     5  13 2
            9     5  14 1
            10    6  15 1
            11    6  16 2
            12    7  17 1
            13    7  18 1 #Down
            14    8  19 1
            15    8  20 1
            16    9  21 1
            17   10  22 1
            18   10  23 2
            19   11  24 1
            20   12  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 1
            24   15  29 2
            25   15  30 1
            26   16  31 1
            27   17  32 1 #Up
            28   17  33 1 #Down
            29   19  34 1 #Down
            30   20  35 1
            31   21  36 1 #Up
            32   22  37 1 #Down
            33   22  38 1 #Up
            34   23  39 1
            35   24  40 1 #Up
            36   24  41 1 #Down
            37   25  42 1 #Down
            38   27  43 1 #Down
            39   28  44 1
            40   28  45 1
            41   29  46 1
            42   30  47 2
            43   48  31 1 #Up
            44   32  49 1
            45   34  50 1
            46   36  51 1
            47   37  52 1
            48   40  53 1
            49   42  54 1
            50   43  55 1
            51   46  56 2
            52   47  57 1
            53   48  58 1
            54   48  59 1
            55   49  60 1
            56   49  61 2
            57   50  62 1
            58   51  63 1
            59   51  64 2
            60   52  65 1
            61   53  66 1
            62   53  67 2
            63   54  68 1
            64   55  69 1
            65   56  70 1
            66   58  71 1
            67   58  72 1 #Up
            68   73  59 1
            69   62  74 1
            70   62  75 2
            71   65  76 1
            72   65  77 2
            73   68  78 1
            74   68  79 2
            75   69  80 1
            76   69  81 2
            77   71  82 1 #Up
            78   73  83 1 #Down
            79   76  84 1
            80   82  85 1
            81   83  86 1
            82   84  87 1
            83   85  88 1
            84   85  89 1
            85   85  90 2
            86   87  91 1 #Down
            87    7   9 1
            88   11  20 2
            89   13  23 1
            90   14  26 2
            91   17  19 1
            92   21  22 1
            93   24  25 1
            94   27  28 1
            95   29  31 1
            96   47  56 1
            97   71  73 1
            98   87  88 1
///
ENTRY       C00854                      Compound
NAME        Cyclohexanol;
            Hexalin;
            Hexahydrophenol;
            Cyclohexan-1-ol
FORMULA     C6H12O
MASS        100.0888
REACTION    R02229 R06945
PATHWAY     ko00930  Caprolactam degradation
ENZYME      1.1.1.90        1.1.1.245       1.14.15.-
DBLINKS     CAS: 108-93-0
            PubChem: 4111
            ChEBI: 18099
            PDB-CCD: CXL
            3DMET: B00190
            NIKKAJI: J2.871A
ATOM        7
            1   C1y C    27.5100  -17.8349
            2   C1x C    26.2939  -18.5274
            3   C1x C    28.7202  -18.5274
            4   O1a O    27.5157  -16.4327
            5   C1x C    26.2939  -19.9297
            6   C1x C    28.7202  -19.9297
            7   C1x C    27.5100  -20.6279
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   7 1
///
ENTRY       C00855                      Compound
NAME        D-Methionine;
            D-2-Amino-4-(methylthio)butyric acid
FORMULA     C5H11NO2S
MASS        149.051
REMARK
REACTION    R00655 R03001
PATHWAY     ko02010  ABC transporters
ENZYME      2.6.1.41        5.1.1.2
DBLINKS     CAS: 348-67-4
            PubChem: 4112
            ChEBI: 16867
            PDB-CCD: MED
            3DMET: B00191
            NIKKAJI: J9.192H
ATOM        9
            1   C1c C    24.5047  -19.4197
            2   C6a C    23.3598  -18.6719
            3   C1b C    25.7313  -18.7361
            4   N1a N    24.5455  -20.8273
            5   O6a O    22.1332  -19.3553
            6   O6a O    23.3772  -17.2641
            7   C1b C    26.9405  -19.4546
            8   S2a S    28.1672  -18.7712
            9   C1a C    29.3647  -19.4896
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C00856                      Compound
NAME        DNA cytosine;
            Cytosine (in DNA)
FORMULA     C9H14N3O7P(C5H8O5PR)n(C5H8O5PR)n
REACTION    R03003 R04858
ENZYME      2.1.1.37        2.1.1.113
DBLINKS     PubChem: 4113
ATOM        44
            1   C1y C    19.3200  -23.0300
            2   C1y C    20.7200  -23.0300
            3   C1x C    21.1400  -21.7000
            4   C1y C    20.0200  -20.8600
            5   O2x O    18.9000  -21.7000
            6   O2b O    21.7000  -24.0100
            7   C1b C    18.1300  -23.7300
            8   R   R    19.3200  -19.6700
            9   O2b O    16.7300  -23.7300
            10  P1b P    15.3300  -23.7300
            11  O1c O    15.3300  -25.1300
            12  O1c O    15.3300  -22.3300
            13  O1c O    13.9300  -23.7300
            14  C1y C    27.7200  -23.3100
            15  C1y C    29.1200  -23.3100
            16  C1x C    29.5400  -21.9800
            17  C1y C    28.4200  -21.1400
            18  O2x O    27.3000  -21.9800
            19  O2b O    29.8900  -24.1500
            20  C1b C    26.5300  -24.0100
            21  O2b O    25.1300  -24.0100
            22  P1b P    23.7300  -24.0100
            23  O1c O    23.7300  -25.4100
            24  O1c O    23.7300  -22.6100
            25  C1y C    36.4000  -23.4500
            26  C1y C    37.8000  -23.4500
            27  C1x C    38.2200  -22.1200
            28  C1y C    37.1000  -21.2800
            29  O2x O    35.9800  -22.1200
            30  O1a O    38.7800  -24.4300
            31  C1b C    35.2100  -24.1500
            32  R   R    36.4000  -20.0900
            33  O2b O    33.8100  -24.1500
            34  P1b P    32.4100  -24.1500
            35  O1c O    32.4100  -25.5500
            36  O1c O    32.4100  -22.7500
            37  N4y N    28.4200  -19.7400
            38  C8x C    29.6324  -19.0400
            39  C8x C    29.6324  -17.6400
            40  C8y C    28.4200  -16.9400
            41  N5x N    27.2076  -17.6400
            42  C8y C    27.2076  -19.0400
            43  O5x O    25.9951  -19.7400
            44  N1a N    28.4200  -15.5400
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   17  37 1 #Up
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   37  42 1
            46   42  43 2
            47   40  44 1
BRACKET     1    14.9800  -26.3900   14.9800  -19.0400
            1    21.9800  -19.0400   21.9800  -26.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12
  REPEAT    1
            2    32.0600  -26.8100   32.0600  -19.4600
            2    39.1300  -19.4600   39.1300  -26.8100
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36
  REPEAT    2
///
ENTRY       C00857                      Compound
NAME        Deamino-NAD+;
            Deamido-NAD+;
            Deamido-NAD
FORMULA     C21H27N6O15P2
MASS        665.101
REACTION    R00189 R00257 R03004 R03005
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.7.1         2.7.7.18        3.6.1.9         3.6.1.22
            6.3.1.5         6.3.5.1
DBLINKS     PubChem: 4114
            ChEBI: 18304
            PDB-CCD: NXX
            3DMET: B01343
ATOM        44
            1   N4y N    31.3662  -15.7713
            2   C8y C    30.0919  -15.3680
            3   C1y C    31.0214  -18.0103
            4   C8x C    32.1320  -14.6782
            5   C8y C    30.0802  -14.0350
            6   N5x N    28.9169  -16.0519
            7   O2x O    29.9224  -17.2094
            8   C1y C    30.6239  -19.2672
            9   N5x N    31.3488  -13.6200
            10  C8y C    28.9052  -13.3569
            11  C8x C    27.7419  -15.3972
            12  C1y C    28.8350  -17.9869
            13  C1y C    29.2617  -19.2672
            14  O1a O    31.4130  -20.3543
            15  N5x N    27.7359  -14.0409
            16  N1a N    28.8993  -12.0883
            17  C1b C    27.3624  -17.5193
            18  O1a O    28.4842  -20.3543
            19  O2b O    26.2809  -17.4725
            20  P1b P    24.7669  -17.4668
            21  O2c O    22.9606  -17.4725
            22  O1c O    24.7669  -19.0334
            23  O1c O    24.7669  -15.9702
            24  P1b P    21.2829  -17.4668
            25  O2b O    19.8389  -17.4785
            26  O1c O    21.2887  -18.9574
            27  O1c O    21.2829  -15.9644
            28  C1b C    18.5118  -17.5309
            29  C1y C    17.2666  -17.9693
            30  O2x O    16.1501  -17.2269
            31  C1y C    16.9101  -19.3314
            32  C1y C    15.0744  -18.0628
            33  C1y C    15.5245  -19.3665
            34  O1a O    17.7109  -20.3252
            35  N5y N    13.7475  -16.7709 #+
            36  O1a O    14.7705  -20.4188
            37  C8x C    14.7764  -16.0168
            38  C8x C    12.4673  -16.0693
            39  C8y C    14.7822  -14.6665
            40  C8x C    12.4496  -14.8067
            41  C8x C    13.5838  -14.0701
            42  C6a C    15.8987  -13.9299
            43  O6a O    15.8987  -12.7373
            44  O6a O    17.0971  -14.5319
BOND        48
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   29  28 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1 #Up
            36   35  37 1
            37   35  38 2
            38   37  39 2
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   42  43 1
            43   42  44 2
            44    5   9 1
            45   11  15 1
            46   12  13 1
            47   32  33 1
            48   40  41 2
///
ENTRY       C00858                      Compound
NAME        Formononetin
FORMULA     C16H12O4
MASS        268.0736
REMARK
COMMENT     phytoestrogen
REACTION    R03006 R06560 R06564 R07723 R07729 R07733
PATHWAY     ko00943  Isoflavonoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.52      1.14.13.89      2.1.1.46        2.4.1.170
            4.2.1.105
DBLINKS     CAS: 485-72-3
            PubChem: 4115
            ChEBI: 18088
            KNApSAcK: C00002525
            3DMET: B00192
            NIKKAJI: J12.525C
ATOM        20
            1   C8y C    22.1662  -15.8631
            2   C8y C    23.3746  -16.5600
            3   C8y C    20.9384  -16.5665
            4   C8x C    22.1597  -14.4436
            5   C8x C    23.3746  -17.9541
            6   C8x C    24.5703  -15.8694
            7   C8y C    19.7107  -15.8566
            8   O5x O    20.9384  -18.0241
            9   O2x O    20.9256  -13.7403
            10  C8x C    24.5768  -18.6574
            11  C8x C    25.7788  -16.5537
            12  C8y C    19.7107  -14.4564
            13  C8x C    18.4894  -16.5728
            14  C8y C    25.7788  -17.9476
            15  C8x C    18.4894  -13.7594
            16  C8x C    17.2872  -15.8566
            17  O2a O    26.9875  -18.6381
            18  C8y C    17.2872  -14.4564
            19  C1a C    28.1894  -17.9413
            20  O1a O    16.0788  -13.7594
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20    9  12 1
            21   11  14 2
            22   16  18 2
///
ENTRY       C00859                      Compound
NAME        Gibberellin A1;
            Gibberellin 1
FORMULA     C19H24O6
MASS        348.1573
REMARK
REACTION    R03008 R03009 R06619
PATHWAY     ko00904  Diterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.13      1.14.11.15
DBLINKS     CAS: 545-97-1
            PubChem: 4116
            ChEBI: 27717
            LIPIDMAPS: LMPR0104170001
            KNApSAcK: C00000001
            3DMET: B01344
            NIKKAJI: J4.738D
ATOM        25
            1   C1z C    20.9488  -14.6130
            2   C1y C    23.1431  -14.6130
            3   C1y C    20.9488  -15.8799
            4   O7x O    20.9488  -13.3575
            5   C1x C    19.8547  -13.9851
            6   C1z C    23.1431  -15.8799
            7   C1x C    24.2431  -13.9679
            8   C1y C    22.0489  -16.5134
            9   C1z C    19.8547  -16.5192
            10  C7x C    19.4227  -15.2119
            11  C1x C    18.7662  -14.6130
            12  C1x C    24.2488  -16.5134
            13  C1x C    23.1374  -17.5155
            14  C1x C    25.3488  -14.6014
            15  C6a C    22.0489  -18.4103
            16  C1y C    18.7662  -15.8799
            17  C1a C    19.6389  -17.7690
            18  O6a O    20.4708  -15.1657
            19  C1z C    25.3546  -15.8857
            20  C2y C    25.3488  -17.5155
            21  O6a O    20.9604  -19.0322
            22  O6a O    23.2715  -19.1019
            23  O1a O    17.6777  -16.5018
            24  O1a O    26.6044  -15.8799
            25  C2a C    26.2358  -18.4025
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16    9  17 1 #Up
            17   10  18 2
            18   12  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 2
            22   16  23 1 #Up
            23   19  24 1 #Down
            24   20  25 2
            25    6   8 1
            26    9  10 1 #Down
            27   11  16 1
            28   14  19 1
            29   19  20 1 #Up
///
ENTRY       C00860                      Compound
NAME        L-Histidinol
FORMULA     C6H11N3O
MASS        141.0902
REACTION    R01158 R03012 R03013
PATHWAY     ko00340  Histidine metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.23        3.1.3.15
DBLINKS     PubChem: 4117
            ChEBI: 16255
            KNApSAcK: C00007479
            3DMET: B01345
            NIKKAJI: J80.912H
ATOM        10
            1   C8x C    20.9178  -18.1948
            2   N5x N    21.3381  -19.5302
            3   C8y C    22.7381  -19.5432
            4   C8x C    23.1830  -18.2158
            5   N4x N    22.0580  -17.3824
            6   C1b C    23.9624  -20.2300
            7   C1c C    25.1749  -19.5300
            8   C1b C    26.3873  -20.2300
            9   O1a O    27.5997  -19.5300
            10  N1a N    25.1749  -18.1302
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 1 #Down
///
ENTRY       C00861                      Compound
NAME        L-Rhamnulose
FORMULA     C6H12O5
MASS        164.0685
REACTION    R02437 R03014
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      2.7.1.5         5.3.1.14
DBLINKS     PubChem: 4118
            ChEBI: 17897
            KNApSAcK: C00019652
            3DMET: B01346
            NIKKAJI: J1.739.241G
ATOM        11
            1   C1c C    26.5648  -21.6866
            2   C1c C    27.7644  -22.3785
            3   C5a C    26.5648  -20.3092
            4   O1a O    25.3715  -22.3785
            5   C1c C    27.7644  -23.7557
            6   O1a O    28.9577  -21.6866
            7   C1b C    25.3715  -19.6174
            8   O5a O    27.7644  -19.6174
            9   C1a C    26.4267  -24.5858
            10  O1a O    28.9577  -24.4477
            11  O1a O    25.3715  -18.2335
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
///
ENTRY       C00862                      Compound
NAME        Methanofuran
FORMULA     C34H44N4O15
MASS        748.2803
REACTION    R03015 R03390 R08060
PATHWAY     ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.99.5        2.3.1.101
DBLINKS     CAS: 89873-36-9
            PubChem: 4119
            ChEBI: 17448
            3DMET: B04737
            NIKKAJI: J884.451H
ATOM        53
            1   C8x C    20.6500  -17.5000
            2   C8y C    22.0500  -17.5000
            3   C8x C    22.4700  -18.8300
            4   O2x O    21.3500  -19.6700
            5   C8y C    20.2300  -18.8300
            6   C1b C    19.0400  -19.5300
            7   N1a N    17.7800  -18.8300
            8   C1b C    23.2400  -16.8000
            9   O2a O    24.5000  -17.5000
            10  C8y C    25.6900  -16.8000
            11  C8x C    26.8800  -17.5000
            12  C8x C    28.1400  -16.8000
            13  C8y C    28.1400  -15.4000
            14  C8x C    26.8800  -14.7000
            15  C8x C    25.6900  -15.4000
            16  C1b C    29.3300  -14.7000
            17  C1b C    30.5200  -15.4000
            18  N1b N    31.7324  -14.7000
            19  C5a C    32.9449  -15.4000
            20  O5a O    32.9449  -16.8000
            21  C1b C    34.1573  -14.7000
            22  C1b C    35.3697  -15.4000
            23  C1c C    35.3697  -16.8000
            24  C6a C    36.5822  -17.5000
            25  N1b N    34.1573  -17.5000
            26  O6a O    36.5822  -18.9000
            27  O6a O    37.7946  -16.8000
            28  C5a C    34.1573  -18.9000
            29  C1b C    32.9449  -19.6000
            30  O5a O    35.3697  -19.6000
            31  C1b C    31.7324  -18.9000
            32  C1c C    30.5200  -19.6000
            33  C6a C    29.3076  -18.9000
            34  O6a O    29.3076  -17.5000
            35  O6a O    28.0951  -19.6000
            36  N1b N    30.5200  -21.0000
            37  C5a C    29.3076  -21.7000
            38  O5a O    28.0951  -21.0000
            39  C1b C    29.3076  -23.1000
            40  C1b C    30.5200  -23.8000
            41  C1c C    30.5200  -25.2000
            42  C6a C    29.3076  -25.9000
            43  C1c C    31.7324  -25.9000
            44  C6a C    31.7324  -27.3000
            45  C1b C    32.9449  -25.2000
            46  C1b C    34.1573  -25.9000
            47  C6a C    35.3697  -25.2000
            48  O6a O    35.3697  -23.8000
            49  O6a O    36.5822  -25.9000
            50  O6a O    30.5200  -28.0000
            51  O6a O    32.9449  -28.0000
            52  O6a O    28.0951  -25.2000
            53  O6a O    29.3076  -27.3000
BOND        54
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     5   6 1
            7     6   7 1
            8     2   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1 #Up
            26   23  25 1
            27   24  26 1
            28   24  27 2
            29   25  28 1
            30   28  29 1
            31   28  30 2
            32   29  31 1
            33   31  32 1
            34   32  33 1 #Down
            35   33  34 2
            36   33  35 1
            37   32  36 1
            38   36  37 1
            39   37  38 2
            40   37  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   41  43 1
            45   43  44 1
            46   43  45 1
            47   45  46 1
            48   46  47 1
            49   47  48 2
            50   47  49 1
            51   44  50 2
            52   44  51 1
            53   42  52 2
            54   42  53 1
///
ENTRY       C00863                      Compound
NAME        Monoterpenol
FORMULA     HOR
COMMENT     R=monoterpenyl group
            generic compound in reaction hierarchy
REACTION    R03016 R03017
ENZYME      2.3.1.69        3.1.7.3
DBLINKS     PubChem: 4120
ATOM        2
            1   R   R    17.6400  -19.0400
            2   O1a O    18.8524  -18.3400
BOND        1
            1     1   2 1
///
ENTRY       C00864                      Compound
NAME        Pantothenate;
            Pantothenic acid;
            (R)-Pantothenate
FORMULA     C9H17NO5
MASS        219.1107
REMARK      Same as: D07413
REACTION    R02473 R02474 R02973 R03018 R03927
PATHWAY     ko00410  beta-Alanine metabolism
            ko00770  Pantothenate and CoA biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.7.1.33        3.5.1.22        3.5.1.92        6.3.2.1
DBLINKS     CAS: 79-83-4
            PubChem: 4121
            ChEBI: 29032 46905 7916
            KNApSAcK: C00001550
            PDB-CCD: PAU
            3DMET: B00193
            NIKKAJI: J4.242K
ATOM        15
            1   C1c C    23.8085  -15.1444
            2   C1d C    22.5915  -15.8432
            3   C5a C    25.0197  -15.8432
            4   O1a O    23.8085  -13.7469
            5   C1b C    21.3804  -15.1444
            6   C1a C    21.3804  -16.5477
            7   C1a C    23.8085  -16.5477
            8   N1b N    26.2250  -15.1444
            9   O5a O    25.0197  -17.2408
            10  O1a O    20.1633  -15.8432
            11  C1b C    27.4421  -15.8432
            12  C1b C    28.6534  -15.1444
            13  C6a C    29.8645  -15.8432
            14  O6a O    31.0815  -15.1444
            15  O6a O    29.8645  -17.2408
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
///
ENTRY       C00865                      Compound
NAME        Phospholipid
FORMULA     C5H6O8PR3
REACTION    R05333
ENZYME      1.14.16.5 (C)   2.3.1.158       3.4.21.60 (E)
DBLINKS     PubChem: 4122
            ChEBI: 16247
ATOM        17
            1   C1c C    27.0494  -17.4711
            2   O7a O    25.9356  -18.1126
            3   C1b C    27.0494  -16.1822
            4   C7a C    24.8158  -17.4711
            5   O7a O    28.1632  -15.5348
            6   R   R    23.7020  -18.1183
            7   O6a O    24.8217  -16.1822
            8   C7a C    28.1632  -14.1348
            9   R   R    29.3559  -13.4461
            10  O6a O    26.9358  -13.4260
            11  C1b C    28.2513  -18.1663
            12  O2b O    29.4705  -17.4633
            13  P1b P    30.8705  -17.4633
            14  O2b O    32.2705  -17.4633
            15  O1c O    30.8705  -16.0633
            16  O1c O    30.8705  -18.8633
            17  R   R    33.6705  -17.4633
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
///
ENTRY       C00866                      Compound
NAME        Proteoglycan
DBLINKS     PubChem: 4123
            ChEBI: 37396
///
ENTRY       C00868                      Compound
NAME        tRNA uridine
FORMULA     C9H13N2O9P(C5H8O6PR)n(C5H8O6PR)n
REACTION    R03019 R03020 R08700
ENZYME      2.5.1.25        2.8.1.4         5.4.99.12
DBLINKS     PubChem: 4125
ATOM        47
            1   C1y C    18.3400  -23.0300
            2   C1y C    19.7400  -23.0300
            3   C1y C    20.1600  -21.7000
            4   C1y C    19.0400  -20.8600
            5   O2x O    17.9200  -21.7000
            6   O2b O    20.7200  -24.0100
            7   C1b C    17.1500  -23.7300
            8   R   R    18.3400  -19.6700
            9   O2b O    15.7500  -23.7300
            10  P1b P    14.3500  -23.7300
            11  O1c O    14.3500  -25.1300
            12  O1c O    14.3500  -22.3300
            13  O1c O    12.9500  -23.7300
            14  C1y C    27.6500  -23.3100
            15  C1y C    29.0500  -23.3100
            16  C1y C    29.4700  -21.9800
            17  C1y C    28.3500  -21.1400
            18  O2x O    27.2300  -21.9800
            19  O2b O    29.8200  -24.1500
            20  C1b C    26.4600  -24.0100
            21  O2b O    25.0600  -24.0100
            22  P1b P    23.6600  -24.0100
            23  O1c O    23.6600  -25.4100
            24  O1c O    23.6600  -22.6100
            25  C1y C    36.3300  -23.4500
            26  C1y C    37.7300  -23.4500
            27  C1y C    38.1500  -22.1200
            28  C1y C    37.0300  -21.2800
            29  O2x O    35.9100  -22.1200
            30  O1a O    38.7100  -24.4300
            31  C1b C    35.1400  -24.1500
            32  R   R    36.3300  -20.0900
            33  O2b O    33.7400  -24.1500
            34  P1b P    32.3400  -24.1500
            35  O1c O    32.3400  -25.5500
            36  O1c O    32.3400  -22.7500
            37  O1a O    21.1499  -20.7101
            38  O1a O    30.4599  -20.9901
            39  O1a O    39.1399  -21.1301
            40  C8x C    26.5300  -17.5000
            41  C8x C    26.5300  -18.9000
            42  N4y N    27.7424  -19.6000
            43  C8y C    28.9549  -18.9000
            44  N4x N    28.9549  -17.5000
            45  C8y C    27.7424  -16.8000
            46  O5x O    30.1673  -19.6000
            47  O5x O    27.7424  -15.4000
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39    3  37 1 #Down
            40   16  38 1 #Down
            41   27  39 1 #Down
            42   40  41 2
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   40  45 1
            48   43  46 2
            49   45  47 2
            50   17  42 1 #Up
BRACKET     1    14.0000  -26.3900   14.0000  -19.0400
            1    22.1200  -19.0400   22.1200  -26.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  38
  REPEAT    1
            2    31.9900  -26.8100   31.9900  -19.4600
            2    40.1100  -19.4600   40.1100  -26.8100
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  40
  REPEAT    2
///
ENTRY       C00869                      Compound
NAME        2-Oxooctadecanoic acid;
            2-Oxostearate
FORMULA     C18H34O3
MASS        298.2508
REMARK
REACTION    R03021 R03022
ENZYME      1.1.1.98        1.1.1.99
DBLINKS     PubChem: 4126
            ChEBI: 30820
            LipidBank: DFA0387
            3DMET: B00194
            NIKKAJI: J206.201A
ATOM        21
            1   C1b C    32.3417  -18.7937
            2   C1b C    33.5423  -18.0975
            3   C1b C    31.1410  -18.0975
            4   C1b C    34.7492  -18.7937
            5   C1b C    29.9340  -18.7937
            6   C5a C    35.9499  -18.0975
            7   C1b C    28.7333  -18.0975
            8   C6a C    37.1504  -18.7937
            9   O5a O    35.9499  -16.7117
            10  C1b C    27.5264  -18.7937
            11  O6a O    37.1504  -20.3878
            12  O6a O    38.3575  -18.0975
            13  C1b C    26.3258  -18.0975
            14  C1b C    25.1251  -18.7937
            15  C1b C    23.9182  -18.0975
            16  C1b C    22.7175  -18.7937
            17  C1b C    21.5170  -18.0975
            18  C1b C    20.3098  -18.7937
            19  C1b C    19.1094  -18.0975
            20  C1b C    17.9087  -18.7937
            21  C1a C    16.7018  -18.0975
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 2
            11    8  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       C00870                      Compound
NAME        4-Nitrophenol;
            p-Nitrophenol;
            PNP;
            Niphen;
            4-Hydroxynitrobenzene
FORMULA     C6H5NO3
MASS        139.0269
REACTION    R03023 R03024 R05258 R05421 R05548
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
ENZYME      1.14.13.29      1.14.13.-       3.1.3.1         3.1.3.2
            3.1.3.41        3.1.8.1
DBLINKS     CAS: 100-02-7
            PubChem: 4127
            ChEBI: 16836
            PDB-CCD: NPO
            NIKKAJI: J4.001K
ATOM        10
            1   C8y C    27.5100  -19.6110
            2   N2b N    27.5037  -21.0008 #+
            3   C8x C    26.3058  -18.9000
            4   C8x C    28.7333  -18.9000
            5   O3a O    28.7014  -21.7119 #-
            6   C8x C    26.3058  -17.4909
            7   C8x C    28.7333  -17.4909
            8   C8y C    27.5100  -16.7927
            9   O1a O    27.5037  -15.4027
            10  O3a O    26.2906  -21.6878
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     6   8 2
            8     8   9 1
            9     7   8 1
            10    2  10 2
///
ENTRY       C00871                      Compound
NAME        Alkylated DNA
FORMULA     C10H17O8PR2(C5H8O5PR)n
DBLINKS     PubChem: 4128
ATOM        33
            1   C1y C    11.9000  -16.4500
            2   C1x C    13.3000  -16.4500
            3   C1y C    13.7200  -15.1200
            4   O2x O    12.6000  -14.2800
            5   C1y C    11.4800  -15.1200
            6   R   R    15.0500  -14.7000
            7   C1b C    10.1500  -14.7000
            8   O1a O     9.1000  -15.6100
            9   O2b O    11.0600  -17.5700
            10  P1b P    11.0600  -18.9700
            11  O2b O    11.0600  -20.3700
            12  O1c O     9.6600  -18.9700
            13  O1c O    12.4600  -18.9700
            14  C1b C    13.8600  -20.3700
            15  C1y C    14.5600  -21.5600
            16  C1y C    14.9800  -22.8900
            17  C1x C    16.3800  -22.8900
            18  C1y C    16.8000  -21.5600
            19  O2x O    15.6800  -20.7200
            20  R   R    18.1300  -21.1400
            21  O2b O    14.1400  -24.0100
            22  P1b P    14.1400  -25.4100
            23  O2b O    14.1400  -26.8100
            24  O1c O    15.5400  -25.4100
            25  O1c O    12.7400  -25.4100
            26  C1b C    17.6400  -26.8100
            27  C1y C    18.3400  -28.0000
            28  C1y C    18.7600  -29.3300
            29  C1x C    20.1600  -29.3300
            30  C1y C    20.5800  -28.0000
            31  O2x O    19.4600  -27.1600
            32  R   R    21.9130  -27.5720
            33  O1a O    17.9324  -30.4592
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     5   7 1 #Up
            8     7   8 1
            9     1   9 1 #Down
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   10  13 2
            14   11  14 1
            15   15  14 1 #Up
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  15 1
            20   16  15 1
            21   18  20 1 #Up
            22   16  21 1 #Down
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   22  25 1
            27   23  26 1
            28   27  26 1 #Up
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  27 1
            33   28  27 1
            34   30  32 1 #Up
            35   28  33 1 #Down
BRACKET     1    12.6700  -21.2100   12.6700  -19.6700
            1    15.8900  -26.0400   15.8900  -27.5800
            1  n
  ORIGINAL  1   14  15  16  17  18  19  20  21  22  23  24  25
  REPEAT    1
///
ENTRY       C00872                      Compound
NAME        Aminomalonate;
            Aminomalonic acid;
            2-Aminomalonic acid
FORMULA     C3H5NO4
MASS        119.0219
REACTION    R02970
ENZYME      2.6.1.47
DBLINKS     CAS: 1068-84-4
            PubChem: 4129
            ChEBI: 17475
            PDB-CCD: FGL
            3DMET: B00195
            NIKKAJI: J556H
ATOM        8
            1   C1c C    27.5100  -18.2700
            2   C6a C    28.7700  -18.9700
            3   C6a C    26.3200  -18.9700
            4   N1a N    27.5100  -16.8000
            5   O6a O    29.9600  -18.2700
            6   O6a O    28.7700  -20.3000
            7   O6a O    26.3200  -20.3000
            8   O6a O    25.0600  -18.2700
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
///
ENTRY       C00873            Peptide   Compound
NAME        Angiotensin I
FORMULA     C62H89N17O14
MASS        1295.6775
SEQUENCE    Asp Arg Val Tyr Ile His Pro Phe His Leu
  ORGANISM  Human [HSA:183]
REMARK
COMMENT     Human angiotensin I is illustrated.
PATHWAY     ko04614  Renin-angiotensin system
DBLINKS     CAS: 9041-90-1 484-42-4
            PubChem: 4130
            3DMET: B04738
            NIKKAJI: J38.546H
ATOM        93
            1   C1c C    11.4656  -17.6240
            2   N1b N    10.2917  -16.9462
            3   C5a C     9.1176  -17.6240
            4   C1c C     7.9416  -16.9450
            5   O5a O     9.1176  -18.9826
            6   C1b C     6.7632  -17.6253
            7   N1a N     7.9416  -15.5926
            8   C6a C     5.5895  -16.9477
            9   O6a O     4.4136  -17.6266
            10  O6a O     5.5896  -15.5926
            11  C1b C    11.4657  -18.9826
            12  C1b C    12.6390  -19.6600
            13  C1b C    12.6388  -21.0178
            14  N1b N    13.8123  -21.6973
            15  C2c C    13.8107  -23.0533
            16  N1a N    14.9842  -23.7327
            17  N2a N    12.6398  -23.7274
            18  C1y C    29.1487  -17.6106
            19  N1y N    27.8114  -17.6106
            20  C1x C    27.3983  -18.8824
            21  C1x C    28.4801  -19.6685
            22  C1x C    29.5620  -18.8824
            23  C5a C    26.6534  -16.9421
            24  C1c C    25.4954  -17.6106
            25  N1b N    24.3374  -16.9421
            26  C5a C    23.1793  -17.6106
            27  C1c C    22.0212  -16.9421
            28  N1b N    20.8632  -17.6106
            29  C5a C    19.7051  -16.9421
            30  O5a O    26.6534  -15.6048
            31  C1b C    25.4954  -20.9978
            32  C8y C    26.6570  -21.6684
            33  C8x C    26.7970  -23.0007
            34  N5x N    28.1072  -23.2793
            35  C8x C    28.7771  -22.1192
            36  N4x N    27.8806  -21.1237
            37  O5a O    23.1793  -18.9512
            38  C1c C    22.0212  -14.9273
            39  C1b C    23.1809  -14.2576
            40  C1a C    20.8640  -14.2591
            41  C1a C    23.1809  -12.9206
            42  C1c C    18.5148  -17.6295
            43  O5a O    19.7050  -15.5905
            44  N1b N    17.3353  -16.9487
            45  C5a C    16.1618  -17.6240
            46  C1c C    14.9878  -16.9462
            47  N1b N    13.8139  -17.6240
            48  C5a C    12.6399  -16.9462
            49  O5a O    16.1609  -18.9795
            50  C1c C    14.9878  -15.0462
            51  C1a C    13.8126  -14.3676
            52  C1a C    16.1605  -14.3692
            53  O5a O    12.6399  -15.5904
            54  C1b C    18.5149  -19.3238
            55  C8y C    19.6909  -20.0024
            56  C8x C    19.6910  -21.3578
            57  C8x C    20.8653  -22.0358
            58  C8y C    22.0398  -21.3576
            59  C8x C    22.0396  -20.0022
            60  C8x C    20.8650  -19.3244
            61  O1a O    23.2314  -22.0458
            62  C5a C    30.3068  -16.9421
            63  N1b N    31.4648  -17.6106
            64  C1c C    32.6228  -16.9421
            65  C1b C    33.7809  -17.6106
            66  O5a O    30.3068  -15.6048
            67  C8y C    34.9416  -16.9406
            68  C8x C    36.1017  -17.6104
            69  C8x C    37.2598  -16.9418
            70  C8x C    37.2598  -15.6045
            71  C8x C    36.0998  -14.9347
            72  C8x C    34.9416  -15.6034
            73  C5a C    32.6228  -14.9082
            74  N1b N    33.7829  -14.2383
            75  O5a O    31.4667  -14.2406
            76  C1c C    33.7829  -12.8678
            77  C1b C    32.5874  -12.1775
            78  C5a C    35.0009  -12.1645
            79  N1b N    36.1967  -12.8549
            80  C1c C    37.3756  -12.1741
            81  C8y C    32.5873  -10.7867
            82  C8x C    33.7094   -9.9713
            83  N4x N    33.2805   -8.6521
            84  C8x C    31.8934   -8.6523
            85  N5x N    31.4650   -9.9716
            86  O5a O    35.0012  -10.7867
            87  C6a C    38.6149  -12.8896
            88  C1b C    37.3758  -10.7869
            89  C1c C    38.6093  -10.0748
            90  C1a C    39.8155  -10.7712
            91  C1a C    38.6093   -8.6856
            92  O6a O    39.8128  -12.1979
            93  O6a O    38.6150  -14.2882
BOND        97
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     4   7 1 #Down
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1 #Up
            28   28  29 1
            29   23  30 2
            30   24  31 1 #Down
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 2
            35   35  36 1
            36   32  36 1
            37   26  37 2
            38   27  38 1
            39   38  39 1
            40   38  40 1 #Up
            41   39  41 1
            42   29  42 1
            43   29  43 2
            44   42  44 1 #Down
            45   44  45 1
            46   45  46 1
            47   46  47 1 #Up
            48   47  48 1
            49   45  49 2
            50   46  50 1
            51   50  51 1
            52   50  52 1
            53   48  53 2
            54   42  54 1
            55   54  55 1
            56   55  56 2
            57   56  57 1
            58   57  58 2
            59   58  59 1
            60   59  60 2
            61   55  60 1
            62   58  61 1
            63    1  48 1 #Down
            64   62  63 1
            65   63  64 1
            66   64  65 1
            67   62  66 2
            68   65  67 1
            69   67  68 2
            70   68  69 1
            71   69  70 2
            72   70  71 1
            73   71  72 2
            74   67  72 1
            75   73  74 1
            76   73  75 2
            77   64  73 1 #Down
            78   18  62 1 #Down
            79   76  74 1 #Up
            80   76  77 1
            81   76  78 1
            82   78  79 1
            83   79  80 1
            84   77  81 1
            85   81  82 2
            86   82  83 1
            87   83  84 1
            88   84  85 2
            89   81  85 1
            90   78  86 2
            91   80  87 1
            92   80  88 1 #Up
            93   88  89 1
            94   89  90 1
            95   89  91 1
            96   87  92 1
            97   87  93 2
///
ENTRY       C00875            NRP       Compound
NAME        Cephalosporin
FORMULA     C8H8N2O3SR2
SEQUENCE    0 Aad  1 Cys  2 Val
  GENE      [1] 0-2 pcbAB [UP:P25464]
            [2] 0-2 pcbAB [UP:P27743]
  ORGANISM  [1] Cephalosporium acremonium (Acremonium chrysogenum)
            [2] Amycolatopsis lactamdurans
REMARK
ENZYME      3.4.17.8 (I)
DBLINKS     PubChem: 4131
            ChEBI: 23066
ATOM        16
            1   N1y N    24.3260  -23.1700
            2   C1y C    24.3260  -21.7913
            3   C2y C    25.5012  -23.8622
            4   C5x C    22.9241  -23.1410
            5   C1y C    22.9241  -21.7854
            6   S2x S    25.5012  -21.1106
            7   C2y C    26.6996  -23.1700
            8   C6a C    25.5012  -25.2235
            9   O5x O    21.9525  -24.0950
            10  N1b N    21.1206  -21.0350
            11  C1x C    26.6996  -21.7913
            12  C1b C    27.8805  -23.8506
            13  O6a O    24.3144  -25.8983
            14  O6a O    26.6822  -25.9042
            15  R   R    19.9688  -21.7331
            16  R   R    29.0498  -23.1643
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16    4   5 1
            17    7  11 1
///
ENTRY       C00876                      Compound
NAME        Coenzyme F420
FORMULA     C29H36N5O18P
MASS        773.1793
REACTION    R03025 R04456 R04464
PATHWAY     ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.5.99.9        1.5.99.11       1.12.98.1
DBLINKS     CAS: 64885-97-8
            PubChem: 4132
            ChEBI: 16848
            3DMET: B04739
ATOM        53
            1   C8x C    16.4230  -13.8717
            2   C8y C    16.4230  -15.2728
            3   C8x C    17.6393  -15.9734
            4   C8x C    17.6393  -13.1711
            5   C8y C    18.8485  -13.8717
            6   C8y C    18.8426  -15.2728
            7   N4y N    20.0530  -15.9785
            8   C8x C    20.0650  -13.1764
            9   C8y C    21.2754  -13.8821
            10  C8y C    21.2627  -15.2794
            11  N5x N    22.4666  -15.9891
            12  C8y C    23.7531  -15.3014
            13  N4x N    23.6959  -13.9039
            14  C8y C    22.4919  -13.1942
            15  O1a O    15.2101  -15.9741
            16  O5x O    22.5046  -11.7933
            17  O5x O    24.8901  -16.0130
            18  C1b C    20.0204  -17.3600
            19  C1c C    21.2331  -18.0596
            20  C1c C    21.2336  -19.4596
            21  C1c C    22.4462  -20.1592
            22  C1b C    22.4467  -21.5592
            23  O2b O    23.6593  -22.2588
            24  O1a O    22.4277  -17.3692
            25  O1a O    23.6758  -19.4486
            26  O1a O    20.0036  -20.1704
            27  P1b P    25.0593  -22.2588
            28  O2b O    26.4593  -22.2588
            29  O1c O    25.0593  -20.8600
            30  O1c O    25.0593  -23.6600
            31  C1c C    27.6724  -21.5600
            32  C5a C    28.8849  -22.2600
            33  N1b N    30.0973  -21.5600
            34  C1c C    31.3097  -22.2600
            35  C1b C    32.5222  -21.5600
            36  C1b C    33.7346  -22.2600
            37  C5a C    34.9470  -21.5600
            38  N1b N    36.1595  -22.2600
            39  C1c C    37.3719  -21.5600
            40  C1b C    38.5844  -22.2600
            41  C1b C    39.7860  -21.5662
            42  C6a C    40.9762  -22.2534
            43  C1a C    27.6731  -20.1602
            44  O5a O    28.8849  -23.6598
            45  O5a O    34.9470  -20.1601
            46  C6a C    31.3097  -23.6599
            47  C6a C    37.3719  -20.1600
            48  O6a O    30.0825  -24.3685
            49  O6a O    32.5073  -24.3514
            50  O6a O    36.1655  -19.4635
            51  O6a O    38.5904  -19.4565
            52  O6a O    42.1661  -21.5663
            53  O6a O    40.9764  -23.6598
BOND        55
            1     9  10 1
            2    10  11 2
            3    11  12 1
            4    12  13 1
            5    13  14 1
            6    14   9 1
            7     5   6 2
            8     2  15 1
            9     6   7 1
            10   14  16 2
            11    7  10 1
            12   12  17 2
            13    9   8 2
            14    8   5 1
            15    5   4 1
            16    4   1 2
            17    1   2 1
            18    2   3 2
            19    3   6 1
            20    7  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   19  24 1 #Down
            27   21  25 1 #Down
            28   20  26 1 #Up
            29   23  27 1
            30   27  28 1
            31   27  29 2
            32   27  30 1
            33   28  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   31  43 1 #Up
            46   32  44 2
            47   37  45 2
            48   34  46 1 #Down
            49   39  47 1 #Down
            50   46  48 2
            51   46  49 1
            52   47  50 2
            53   47  51 1
            54   42  52 1
            55   42  53 2
///
ENTRY       C00877                      Compound
NAME        Crotonoyl-CoA;
            Crotonyl-CoA;
            2-Butenoyl-CoA;
            trans-But-2-enoyl-CoA;
            But-2-enoyl-CoA
FORMULA     C25H40N7O17P3S
MASS        835.1414
REACTION    R01171 R01175 R01178 R02487 R02488 R03026 R03027 R03028
            R03030 R03031 R05595 R07829
PATHWAY     ko00071  Fatty acid metabolism
            ko00310  Lysine degradation
            ko00380  Tryptophan metabolism
            ko00632  Benzoate degradation via CoA ligation
            ko00650  Butanoate metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.44        1.3.3.6         1.3.99.2        1.3.99.3
            1.3.99.7        1.3.99.-        4.1.1.70        4.2.1.17
            4.2.1.55        4.3.1.14        5.3.3.3         5.5.1.-
DBLINKS     CAS: 992-67-6
            PubChem: 4133
            ChEBI: 15473 36926
            3DMET: B04740
            NIKKAJI: J1.040.164J J298.590J J808.602H
ATOM        53
            1   N4y N     0.7724    2.1552
            2   C1y C    -0.1000    1.5655
            3   C8y C     2.0828    2.1552
            4   C8x C     0.7724    2.9138
            5   C1y C    -0.3276    0.8621
            6   O2x O    -0.7207    2.0138
            7   C8y C     2.0828    2.9138
            8   N5x N     2.7345    1.7724
            9   N5x N     1.4276    3.2966
            10  C1y C    -1.0931    0.8621
            11  O1a O     0.1138    0.2552
            12  C1y C    -1.3310    1.5759
            13  C8y C     2.7345    3.2897
            14  C8x C     3.3931    2.1552
            15  O2b O    -1.5310    0.2517
            16  C1b C    -2.0345    1.7966
            17  N5x N     3.3931    2.9138
            18  N1a N     2.7310    4.0414
            19  P1b P    -2.2759    0.3276
            20  O2b O    -3.0586    1.3138
            21  O1c O    -2.2172    1.0414
            22  O1c O    -3.0069    0.3103
            23  O1c O    -2.2793   -0.4241
            24  P1b P    -4.2552    1.3000
            25  O2c O    -4.2621   -0.3345
            26  O1c O    -4.2483    2.1586
            27  O1c O    -5.0103    1.3138
            28  P1b P    -4.2586   -1.8172
            29  O2b O    -3.4793   -1.8035
            30  O1c O    -4.2517   -2.5552
            31  O1c O    -5.0138   -1.8035
            32  C1b C    -2.8310   -1.4276
            33  C1d C    -2.1828   -1.8035
            34  C1c C    -1.5345   -1.4276
            35  C1a C    -2.1828   -2.5517
            36  C1a C    -2.1897   -0.9724
            37  C5a C    -0.8828   -1.8035
            38  O1a O    -1.5345   -0.6793
            39  N1b N    -0.2345   -1.4276
            40  O5a O    -0.8828   -2.5517
            41  C1b C     0.4172   -1.8035
            42  C1b C     1.0655   -1.4276
            43  C5a C     1.7138   -1.8035
            44  N1b N     2.3655   -1.4276
            45  O5a O     1.7138   -2.5517
            46  C1b C     3.0138   -1.8035
            47  C1b C     3.6621   -1.4276
            48  S2a S     4.3138   -1.8035
            49  C5a C     4.9621   -1.4276
            50  C2b C     5.6103   -1.8035
            51  O5a O     4.9621   -0.6759
            52  C2b C     6.2621   -1.4276
            53  C1a C     6.9103   -1.8035
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1
///
ENTRY       C00878                      Compound
NAME        D-Arabinonate
FORMULA     C5H10O6
MASS        166.0477
REACTION    R02714 R03032
ENZYME      3.1.1.30        4.2.1.5
DBLINKS     PubChem: 4134
            ChEBI: 16157
            NIKKAJI: J12.583K
ATOM        11
            1   C1c C    22.0986  -16.1824
            2   C1c C    22.0986  -14.7809
            3   C1c C    22.0986  -17.5902
            4   C6a C    22.1413  -13.3729
            5   O1a O    20.6971  -14.7679
            6   C1b C    22.0986  -18.9917
            7   O6a O    23.3682  -12.6948
            8   O6a O    20.9334  -12.6626
            9   O1a O    20.8844  -19.6956
            10  O1a O    23.4850  -16.1825
            11  O1a O    23.4850  -17.5903
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     1  10 1
            10    3  11 1
///
ENTRY       C00879                      Compound
NAME        D-Galactarate;
            D-Mucic acid;
            D-Galactaric acid
FORMULA     C6H10O8
MASS        210.0376
REACTION    R01981 R05608
PATHWAY     ko00053  Ascorbate and aldarate metabolism
ENZYME      1.1.1.203       4.2.1.42
DBLINKS     CAS: 526-99-8
            PubChem: 4135
            3DMET: B04741
            NIKKAJI: J6.665F
ATOM        14
            1   C1c C    22.8216  -16.6663
            2   C1c C    21.4184  -16.6663
            3   C1c C    24.2180  -16.6663
            4   O1a O    22.8216  -15.2633
            5   C1c C    20.0220  -16.6663
            6   O1a O    21.4184  -15.2633
            7   C6a C    25.2092  -15.6752
            8   O1a O    24.2180  -18.2029
            9   C6a C    19.0308  -15.6752
            10  O1a O    20.0220  -18.2029
            11  O6a O    26.5607  -16.0421
            12  O6a O    24.8423  -14.3238
            13  O6a O    19.3977  -14.3238
            14  O6a O    17.6793  -16.0421
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    9  14 2
///
ENTRY       C00880                      Compound
NAME        D-Galactonate;
            D-Galactonic acid
FORMULA     C6H12O7
MASS        196.0583
REACTION    R01098 R03033 R03034
PATHWAY     ko00052  Galactose metabolism
ENZYME      1.1.3.9         3.1.1.25        4.2.1.6
DBLINKS     PubChem: 4136
            ChEBI: 12931 16534
            3DMET: B04742
            NIKKAJI: J82.117I
ATOM        13
            1   C1c C    22.1402  -15.4403
            2   C1c C    22.1402  -16.8436
            3   C1c C    22.1402  -14.0434
            4   O1a O    20.7432  -15.4403
            5   C1c C    22.1402  -18.2405
            6   O1a O    20.7432  -16.8436
            7   C6a C    22.1402  -12.6399
            8   O1a O    23.5434  -14.0434
            9   C1b C    22.1402  -19.6438
            10  O1a O    23.5434  -18.2405
            11  O6a O    23.3568  -11.9447
            12  O6a O    20.9299  -11.9447
            13  O1a O    20.9299  -20.3453
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
///
ENTRY       C00881                      Compound
NAME        Deoxycytidine;
            2'-Deoxycytidine
FORMULA     C9H13N3O4
MASS        227.0906
REMARK
REACTION    R01664 R01666 R02321 R02485
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      2.7.1.74        3.1.3.5         3.5.4.5         3.5.4.14
DBLINKS     CAS: 951-77-9
            PubChem: 4137
            ChEBI: 15698
            PDB-CCD: DCZ
            3DMET: B01347
            NIKKAJI: J14.406A
ATOM        16
            1   C1y C    27.2008  -18.3574
            2   N4y N    28.5309  -17.9316
            3   O2x O    26.0574  -17.4941
            4   C1x C    26.7867  -19.6526
            5   C8y C    29.5459  -18.8825
            6   C8x C    28.8459  -16.5841
            7   C1y C    24.9315  -18.3342
            8   C1y C    25.3690  -19.6526
            9   N5x N    30.8876  -18.4858
            10  O5x O    29.2367  -20.2534
            11  C8x C    30.1819  -16.1698
            12  C1b C    23.5956  -17.9083
            13  O1a O    24.9373  -21.0177
            14  C8y C    31.1910  -17.1324
            15  O1a O    22.5631  -18.8475
            16  N1a N    32.5444  -16.7357
BOND        17
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 2
            14   12  15 1
            15   14  16 1
            16    7   8 1
            17   11  14 1
///
ENTRY       C00882                      Compound
NAME        Dephospho-CoA;
            Dephosphocoenzyme A
FORMULA     C21H35N7O13P2S
MASS        687.1489
REACTION    R00130 R03035 R03036
PATHWAY     ko00770  Pantothenate and CoA biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.7.1.24        2.7.7.3         3.6.1.9
DBLINKS     CAS: 3633-59-8
            PubChem: 4138
            ChEBI: 15468
            PDB-CCD: COD
            3DMET: B04743
ATOM        44
            1   N4y N    27.5100  -16.1000
            2   C8y C    25.3400  -16.1000
            3   C1y C    27.0200  -18.2700
            4   C8x C    27.5100  -14.8400
            5   C8y C    25.3400  -14.8400
            6   N5x N    24.2200  -16.7300
            7   O2x O    25.9700  -17.5700
            8   C1y C    26.6000  -19.4600
            9   N5x N    26.3900  -14.2100
            10  C8y C    24.2200  -14.2100
            11  C8x C    23.1000  -16.1000
            12  C1y C    24.9200  -18.2700
            13  C1y C    25.3400  -19.4600
            14  O1a O    27.3700  -20.5100
            15  N5x N    23.1000  -14.8400
            16  N1a N    24.2200  -12.9500
            17  C1b C    23.7300  -17.9200
            18  O1a O    24.7100  -20.3700
            19  O2b O    22.3300  -18.6900
            20  P1b P    20.9300  -18.6900
            21  O2c O    20.9300  -21.0000
            22  O1c O    20.9300  -17.4300
            23  O1c O    19.6700  -18.6900
            24  P1b P    20.9300  -23.3100
            25  O2b O    22.2600  -23.3100
            26  O1c O    20.9300  -24.8500
            27  O1c O    19.6700  -23.3100
            28  C1b C    23.3100  -22.6800
            29  C1d C    24.4300  -23.3100
            30  C1c C    25.4800  -22.6800
            31  C5a C    26.6000  -23.3100
            32  O1a O    25.4800  -21.4200
            33  N1b N    27.7200  -22.6800
            34  O5a O    26.6000  -24.5700
            35  C1b C    28.7700  -23.3100
            36  C1b C    29.8900  -22.6800
            37  C5a C    31.0100  -23.3100
            38  N1b N    32.0600  -22.6800
            39  O5a O    31.0100  -24.5700
            40  C1b C    33.1800  -23.3100
            41  C1b C    34.2300  -22.6800
            42  S1a S    35.3500  -23.3100
            43  C1a C    23.4500  -24.3600
            44  C1a C    25.4100  -24.3600
BOND        46
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 1 #Up
            32   31  33 1
            33   31  34 2
            34   33  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   37  39 2
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42    5   9 1
            43   11  15 1
            44   12  13 1
            45   29  43 1
            46   29  44 1
///
ENTRY       C00883                      Compound
NAME        Galactomannan;
            Galactomannoglycan
FORMULA     C18H32O16
MASS        504.169
DBLINKS     PubChem: 4139
            NIKKAJI: J2.730.906B
ATOM        34
            1   C1y C    29.3370  -19.8329
            2   C1y C    29.3370  -18.4320
            3   O2a O    28.1281  -20.5300
            4   C1y C    30.5459  -20.5493
            5   C1b C    28.1344  -17.7347
            6   O2x O    30.5459  -17.7347
            7   C1y C    26.9255  -21.2273
            8   C1y C    31.7676  -19.8329
            9   O1a O    30.5396  -21.9372
            10  O2a O    27.6356  -16.3531
            11  C1y C    31.7676  -18.4320
            12  O2x O    25.7038  -20.5300
            13  C1y C    26.9255  -22.6345
            14  O1a O    32.9702  -20.5300
            15  C1y C    26.2794  -16.0589
            16  O1a O    32.9702  -17.7284
            17  C1y C    24.5012  -21.2273
            18  C1y C    25.7038  -23.3446
            19  O1a O    28.1344  -23.3253
            20  O2x O    25.5758  -14.8435
            21  C1y C    25.5630  -17.2741
            22  C1y C    24.5012  -22.6345
            23  C1b C    23.2986  -20.5300
            24  O1a O    25.7038  -24.7390
            25  C1y C    24.1814  -14.8372
            26  C1y C    24.1558  -17.2741
            27  O1a O    26.2603  -18.4832
            28  O1a O    23.2923  -23.3253
            29  O1a O    22.0897  -21.2273
            30  C1y C    23.4713  -16.0524
            31  C1b C    23.4906  -13.6281
            32  O1a O    23.4457  -18.4704
            33  O1a O    22.0834  -16.0333
            34  O1a O    24.1942  -12.4257
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   15  10 1 #Down
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   13  19 1 #Up
            19   15  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1 #Up
            24   20  25 1
            25   21  26 1
            26   21  27 1 #Down
            27   22  28 1 #Down
            28   23  29 1
            29   25  30 1
            30   25  31 1 #Up
            31   26  32 1 #Up
            32   30  33 1 #Up
            33   31  34 1
            34    8  11 1
            35   18  22 1
            36   26  30 1
///
ENTRY       C00884                      Compound
NAME        Homocarnosine;
            L-Homocarnosine;
            gamma-Aminobutyryl histidine;
            N-(4-Amino-1-oxobutyryl)histidine
FORMULA     C10H16N4O3
MASS        240.1222
REACTION    R01991 R01992
PATHWAY     ko00330  Arginine and proline metabolism
ENZYME      3.4.13.3        6.3.2.11
DBLINKS     CAS: 3650-73-5
            PubChem: 4140
            3DMET: B04744
            NIKKAJI: J14.557B
ATOM        17
            1   N1a N    16.8700  -20.7200
            2   C1b C    18.0824  -20.0200
            3   C1b C    19.2949  -20.7200
            4   C1b C    20.5073  -20.0200
            5   C5a C    21.7197  -20.7200
            6   N1b N    22.9322  -20.0200
            7   C1c C    24.1446  -20.7200
            8   C6a C    25.3570  -20.0200
            9   O6a O    26.5695  -20.7200
            10  O6a O    25.3570  -18.6201
            11  C1b C    24.1446  -22.1200
            12  C8y C    25.3611  -22.8223
            13  N4x N    25.5069  -24.2100
            14  C8x C    26.8717  -24.5002
            15  N5x N    27.5694  -23.2919
            16  C8x C    26.6358  -22.2549
            17  O5a O    21.7197  -22.1199
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     7   6 1 #Down
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   12  16 2
            17    5  17 2
///
ENTRY       C00885                      Compound
NAME        Isochorismate;
            Isochorismic acid
FORMULA     C10H10O6
MASS        226.0477
REACTION    R01717 R03037 R06602 R08165
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01053  Biosynthesis of siderophore group nonribosomal peptides
            map01061  Biosynthesis of phenylpropanoids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.2.1.9         3.3.2.1         4.1.3.-         5.4.4.2
DBLINKS     CAS: 22642-82-6
            PubChem: 4141
            ChEBI: 17582 29780
            KNApSAcK: C00000734 C00007614
            3DMET: B01348
            NIKKAJI: J389.211E
ATOM        16
            1   C1y C    27.4859  -18.3114
            2   C1y C    27.4859  -16.9035
            3   C2x C    26.2635  -19.0217
            4   C2y C    26.2635  -16.2058
            5   O1a O    28.6891  -16.2058
            6   C2x C    25.0604  -18.3114
            7   C2x C    25.0604  -16.9035
            8   C6a C    26.2571  -15.0265
            9   O6a O    27.4668  -14.3291
            10  O6a O    25.0476  -14.3353
            11  O2a O    28.7299  -19.0269
            12  C2c C    29.9131  -18.3411
            13  C6a C    31.1088  -19.0289
            14  O6a O    32.2937  -18.3422
            15  O6a O    31.1113  -20.4397
            16  C2a C    29.9108  -17.2202
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 2
            6     4   7 2
            7     4   8 1
            8     8   9 1
            9     8  10 2
            10    6   7 1
            11    1  11 1 #Up
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   13  15 2
            16   12  16 2
///
ENTRY       C00886                      Compound
NAME        L-Alanyl-tRNA;
            L-Alanyl-tRNA(Ala)
FORMULA     C13H22NO11PR2(C5H8O6PR)n
REACTION    R00165 R03038 R03039 R04613 R08779 R08780
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      2.3.2.10        2.3.2.11        2.3.2.-         6.1.1.7
DBLINKS     PubChem: 4142
            ChEBI: 17732
ATOM        41
            1   C1y C    12.9500  -10.0800
            2   C1y C    14.3500  -10.0800
            3   C1y C    14.7700   -8.7500
            4   O2x O    13.6500   -7.9100
            5   C1y C    12.5300   -8.7500
            6   O2b O    12.9500  -11.4800
            7   P1b P    12.9500  -12.8800
            8   O1c O    12.9500  -14.2800
            9   O2b O    15.6100  -12.8800
            10  O1c O    11.5500  -12.8800
            11  C1b C    17.0100  -12.8800
            12  C1y C    17.7100  -14.0700
            13  C1y C    18.1300  -15.4000
            14  C1y C    19.5300  -15.4000
            15  C1y C    19.9500  -14.0700
            16  O2x O    18.8300  -13.2300
            17  R   R    16.1000   -8.3300
            18  C1b C    11.2000   -8.3300
            19  R   R    21.2800  -13.6500
            20  O2b O    18.1300  -16.8000
            21  P1b P    18.1300  -18.2000
            22  O1c O    18.1300  -19.6000
            23  O2b O    20.9300  -18.2000
            24  O1c O    16.7300  -18.2000
            25  C1b C    22.3300  -18.2000
            26  C1y C    23.0300  -19.3900
            27  C1y C    23.4500  -20.7200
            28  C1y C    24.8500  -20.7200
            29  C1y C    25.2700  -19.3900
            30  O2x O    24.1500  -18.5500
            31  R   R    26.6030  -18.9620
            32  O1a O    25.6776  -21.8492
            33  O7a O    22.6224  -21.8492
            34  C7a C    21.3976  -21.1400
            35  C1c C    20.1851  -21.8400
            36  C1a C    18.9727  -21.1400
            37  O6a O    21.3984  -19.7402
            38  N1a N    20.1851  -23.2398
            39  O1a O    20.3576  -16.5292
            40  O1a O    15.1776  -11.2092
            41  O1a O    10.1674   -9.2754
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     6   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 2
            11    9  11 1
            12   12  11 1 #Up
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  12 1
            17   13  12 1
            18    3  17 1 #Up
            19    5  18 1 #Up
            20   15  19 1 #Up
            21   13  20 1 #Down
            22   20  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 2
            26   23  25 1
            27   26  25 1 #Up
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  26 1
            32   27  26 1
            33   29  31 1 #Up
            34   28  32 1 #Down
            35   27  33 1 #Down
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   34  37 2
            40   35  38 1 #Up
            41   14  39 1 #Down
            42    2  40 1 #Down
            43   18  41 1
BRACKET     1    14.2800  -13.7200   14.2800  -12.0400
            1    19.3200  -17.3600   19.3200  -19.0400
            1  n
  ORIGINAL  1    9  11  12  13  14  15  16  19  20  21  22  24  39
  REPEAT    1
///
ENTRY       C00887                      Compound
NAME        Nitrous oxide;
            Dinitrogen monoxide;
            Dinitrogen oxide
FORMULA     N2O
MASS        44.0011
REMARK      Same as: D00102
REACTION    R00294 R02492 R02804
PATHWAY     ko00910  Nitrogen metabolism
ENZYME      1.7.99.6        1.7.99.7
DBLINKS     CAS: 10024-97-2
            PubChem: 4143
            ChEBI: 17045
            PDB-CCD: N2O
            3DMET: B01349
            NIKKAJI: J98.245H
ATOM        3
            1   N0  N    25.0892  -17.0158 #+
            2   N2b N    23.6453  -17.0100 #-
            3   O3a O    26.4453  -17.0100
BOND        2
            1     1   2 2
            2     1   3 2
///
ENTRY       C00888                      Compound
NAME        Pentanoyl-CoA;
            Valeryl-coenzyme A
FORMULA     C26H44N7O17P3S
MASS        851.1727
REMARK
REACTION    R03040
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
ENZYME      2.3.3.12
DBLINKS     CAS: 4752-33-4
            PubChem: 4144
            ChEBI: 15536
            3DMET: B04745
ATOM        54
            1   N4y N    21.3179  -13.6039
            2   C1y C    19.8167  -14.4788
            3   C8y C    23.5790  -13.6039
            4   C8x C    21.3179  -12.2971
            5   O2x O    18.7469  -13.7069
            6   C1y C    19.4277  -15.6945
            7   C8y C    23.5790  -12.2971
            8   N5x N    24.6974  -14.2603
            9   N5x N    22.4484  -11.6407
            10  C1y C    17.7015  -14.4606
            11  C1y C    18.1089  -15.6945
            12  O1a O    20.3275  -16.5937
            13  C8y C    24.6974  -11.6528
            14  C8x C    25.8279  -13.6039
            15  C1b C    16.4920  -14.0776
            16  O2b O    17.3552  -16.5999
            17  N5x N    25.8279  -12.2971
            18  N1a N    24.6912  -10.3582
            19  O2b O    14.7234  -15.1964
            20  P1b P    16.0727  -16.6061
            21  P1b P    12.6629  -15.2208
            22  O1c O    16.1060  -15.2384
            23  O1c O    14.8145  -16.5726
            24  O1c O    16.0665  -17.9069
            25  O2c O    12.6567  -18.0288
            26  O1c O    12.6751  -13.7439
            27  O1c O    11.3683  -15.1964
            28  P1b P    12.6567  -20.7916
            29  O2b O    14.0000  -20.7673
            30  O1c O    12.6689  -22.2719
            31  O1c O    11.3623  -20.7733
            32  C1b C    15.1122  -20.1230
            33  C1d C    16.2306  -20.7673
            34  C1c C    17.3490  -20.1230
            35  C1a C    16.2306  -22.0619
            36  C1a C    16.2185  -19.4088
            37  C5a C    18.4674  -20.7673
            38  O1a O    17.3490  -18.9044
            39  N1b N    19.5858  -20.1230
            40  O5a O    18.4674  -22.0557
            41  C1b C    20.7041  -20.7673
            42  C1b C    21.8223  -20.1230
            43  C5a C    22.9407  -20.7673
            44  N1b N    24.0591  -20.1230
            45  O5a O    22.9407  -22.0557
            46  C1b C    25.1775  -20.7673
            47  C1b C    26.2959  -20.1230
            48  S2a S    27.4143  -20.7673
            49  C5a C    28.5265  -20.1230
            50  C1b C    29.6449  -20.7673
            51  O5a O    28.5325  -19.0384
            52  C1b C    30.7632  -20.1230
            53  C1b C    31.8814  -20.7673
            54  C1a C    32.9998  -20.1230
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C00889                      Compound
NAME        Peptidoglycan;
            Peptideglycan;
            Murein;
            Mucopeptide
FORMULA     (C32H48N6O18R2)n
DBLINKS     PubChem: 4145
            ChEBI: 8005
ATOM        60
            1   C1y C    26.8254  -16.2195
            2   C1y C    27.5066  -17.4032
            3   C1y C    27.5152  -15.0358
            4   O2a O    25.4543  -16.2279
            5   C1y C    28.8777  -17.4032
            6   O2a O    26.8168  -18.5952
            7   O2x O    28.8777  -15.0442
            8   C1b C    26.8254  -13.8435
            9   C1y C    24.0748  -16.2195
            10  C1y C    29.5590  -16.2279
            11  N1b N    29.5590  -18.5952
            12  C1c C    27.4895  -19.7789
            13  O1a O    25.4884  -14.1927
            14  C1y C    23.3848  -17.4032
            15  O2x O    23.3935  -15.0358
            16  O1a O    31.3216  -16.2279
            17  C5a C    26.7998  -20.9712
            18  C1a C    28.8690  -19.7789
            19  C1y C    22.0223  -17.4032
            20  N1b N    24.0748  -18.5952
            21  C1y C    22.0223  -15.0272
            22  Z   *    33.5072  -16.2279
            23  N1b N    27.4895  -22.1635
            24  O5a O    25.4286  -20.9628
            25  C1y C    21.3412  -16.2108
            26  O1a O    21.3326  -18.5868
            27  C5a C    23.3764  -19.7789
            28  C1b C    21.3412  -13.8348
            29  C1c C    26.7998  -23.3472
            30  O1a O    19.9701  -16.2108
            31  C1a C    21.9969  -19.7705
            32  O5a O    24.0578  -20.9628
            33  O1a O    20.0042  -14.1757
            34  C5a C    27.4811  -24.5479
            35  C1a C    25.4202  -23.3472
            36  Z   *    17.8440  -16.1938
            37  N1b N    26.7914  -25.7316
            38  O5a O    28.8606  -24.5479
            39  C1c C    27.4725  -26.9239
            40  C1b C    26.7827  -28.1160
            41  C5a C    28.8520  -26.9323
            42  C1b C    27.4641  -29.3083
            43  O5a O    29.5420  -25.7400
            44  R   R    29.5333  -28.1246
            45  C5a C    26.7743  -30.5004
            46  N1b N    27.4641  -31.6927
            47  O5a O    25.4032  -30.4920
            48  C1c C    26.7743  -32.8847
            49  C5a C    27.4554  -34.0771
            50  R   R    25.3946  -32.8763
            51  N1b N    26.7657  -35.2694
            52  O5a O    28.8352  -34.0771
            53  C1c C    27.4470  -36.4614
            54  C6a C    26.7573  -37.6451
            55  C1a C    28.8265  -36.4614
            56  O6a O    27.4470  -38.8458
            57  O6a O    25.3862  -37.6451
            58  C5a C    30.9113  -18.9576
            59  O5a O    31.9090  -17.9595
            60  C1a C    31.2784  -20.3285
BOND        61
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1
            15   10  16 1 #Down
            16   12  17 1
            17   12  18 1 #Down
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   19  25 1
            25   19  26 1 #Up
            26   20  27 1
            27   21  28 1 #Up
            28   23  29 1
            29   25  30 1 #Down
            30   27  31 1
            31   27  32 2
            32   28  33 1
            33   29  34 1
            34   29  35 1 #Down
            35   30  36 1
            36   34  37 1
            37   34  38 2
            38   37  39 1
            39   39  40 1
            40   39  41 1 #Down
            41   40  42 1
            42   41  43 2
            43   41  44 1
            44   42  45 1
            45   45  46 1
            46   45  47 2
            47   46  48 1
            48   48  49 1
            49   48  50 1 #Down
            50   49  51 1
            51   49  52 2
            52   51  53 1
            53   53  54 1
            54   53  55 1 #Down
            55   54  56 1
            56   54  57 2
            57    7  10 1
            58   21  25 1
            59   11  58 1
            60   58  59 2
            61   58  60 1
BRACKET     1    18.9000  -17.0800   18.9000  -15.1900
            1    32.2700  -15.1900   32.2700  -17.1500
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  23  24  25  26  27  28  29  30  31  32  33
            1   34  35  37  38  39  40  41  42  43  44  45  46  47  48  49  50
            1   51  52  53  54  55  56  57  58  59  60
  REPEAT    1
///
ENTRY       C00890                      Compound
NAME        Polyphosphate;
            (Polyphosphate)n;
            (Polyphosphate)n-1
FORMULA     (PHO3)n
REACTION    R00001 R03042
ENZYME      3.6.1.10        3.6.1.11
DBLINKS     PubChem: 4146
            ChEBI: 52641
ATOM        6
            1   P1b P    23.1000  -15.1900
            2   O1c O    23.1000  -13.7900
            3   O1c O    23.1000  -16.5900
            4   Z   *    25.4100  -15.1900
            5   O1c O    21.7000  -15.1900
            6   Z   *    19.6000  -15.1900
BOND        5
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     5   6 1
BRACKET     1    20.8600  -15.9600   20.8600  -14.4200
            1    24.2200  -14.4200   24.2200  -16.0300
            1  n
  ORIGINAL  1    1   2   3   5
  REPEAT    1
///
ENTRY       C00891                      Compound
NAME        Pregnan-21-al
FORMULA     C21H34O
MASS        302.261
REACTION    R03043 R03044
ENZYME      1.1.1.150       1.1.1.151
DBLINKS     PubChem: 4147
            ChEBI: 17934
            NIKKAJI: J2.730.991G
ATOM        22
            1   C1y C    22.6861  -17.8454
            2   C1y C    23.8776  -17.1477
            3   C1y C    21.5007  -17.1601
            4   C1x C    22.6985  -19.2160
            5   C1z C    23.8839  -15.7709
            6   C1x C    26.2607  -17.1601
            7   C1z C    20.3276  -17.8515
            8   C1x C    21.4883  -15.7895
            9   C1x C    21.5130  -19.8890
            10  C1y C    25.0754  -15.0857
            11  C1x C    22.6798  -15.0918
            12  C1a C    23.8551  -14.2933
            13  C1x C    26.2669  -15.7832
            14  C1y C    20.3276  -19.2097
            15  C1x C    19.1484  -17.1787
            16  C1a C    20.2701  -16.3863
            17  C1b C    25.0815  -13.7459
            18  C1x C    19.1484  -19.8951
            19  C1x C    17.9816  -17.8515
            20  C4a C    26.2483  -13.0729
            21  C1x C    17.9816  -19.2097
            22  O4a O    26.2483  -11.7333
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1 #Up
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   20  22 2
            22    8  11 1
            23    9  14 1
            24   10  13 1
            25   19  21 1
///
ENTRY       C00892                      Compound
NAME        Pregnan-21-ol;
            5-beta-Pregnan-21-ol
FORMULA     C21H36O
MASS        304.2766
REACTION    R03043 R03044
ENZYME      1.1.1.150       1.1.1.151
DBLINKS     PubChem: 4148
            ChEBI: 15938
            NIKKAJI: J2.730.992E
ATOM        22
            1   C1y C    28.0850  -20.2324
            2   C1y C    29.2770  -19.5344
            3   C1y C    26.8991  -19.5468
            4   C1x C    28.0974  -21.6035
            5   C1z C    29.2833  -18.1571
            6   C1x C    31.6610  -19.5468
            7   C1z C    25.7256  -20.2385
            8   C1x C    26.8867  -18.1757
            9   C1x C    26.9114  -22.2768
            10  C1y C    30.4752  -17.4716
            11  C1x C    28.0787  -17.4777
            12  C1a C    29.2545  -16.7489
            13  C1x C    31.6672  -18.1694
            14  C1y C    25.7256  -21.5972
            15  C1x C    24.5459  -19.5654
            16  C1a C    25.6681  -18.8428
            17  C1b C    30.4813  -16.1313
            18  C1x C    24.5459  -22.2829
            19  C1x C    23.3787  -20.2385
            20  C1b C    31.6486  -15.4580
            21  C1x C    23.3787  -21.5972
            22  O1a O    32.8594  -16.1578
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1 #Up
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21    8  11 1
            22    9  14 1
            23   10  13 1
            24   19  21 1
            25   20  22 1
///
ENTRY       C00893                      Compound
NAME        Primary monoamine;
            Primary amine
FORMULA     NH2R
DBLINKS     PubChem: 4149
            ChEBI: 32877
ATOM        2
            1   N1a N    22.7470  -15.8588
            2   R   R    21.3530  -16.6212
BOND        1
            1     1   2 1
///
ENTRY       C00894                      Compound
NAME        Propenoyl-CoA;
            Acryloyl-CoA;
            Acrylyl-CoA
FORMULA     C24H38N7O17P3S
MASS        821.1258
REACTION    R00919 R00924 R02963 R03045 R03046 R04432 R05509
PATHWAY     ko00410  beta-Alanine metabolism
            ko00640  Propanoate metabolism
            ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.-         1.3.99.3        2.8.3.12        4.2.1.17
            4.2.1.54        4.3.1.6
DBLINKS     CAS: 5776-58-9
            PubChem: 4150
            ChEBI: 15513
            3DMET: B04746
            NIKKAJI: J1.210.753F
ATOM        52
            1   N4y N     0.9034    2.1207
            2   C1y C     0.0345    1.5310
            3   C8y C     2.2172    2.1207
            4   C8x C     0.9034    2.8793
            5   O2x O    -0.5862    1.9793
            6   C1y C    -0.1931    0.8276
            7   C8y C     2.2172    2.8793
            8   N5x N     2.8655    1.7379
            9   N5x N     1.5621    3.2621
            10  C1y C    -1.1966    1.5414
            11  C1y C    -0.9586    0.8276
            12  O1a O     0.2483    0.2207
            13  C8y C     2.8655    3.2552
            14  C8x C     3.5241    2.1207
            15  C1b C    -1.9000    1.7621
            16  O2b O    -1.4000    0.2172
            17  N5x N     3.5241    2.8793
            18  N1a N     2.8655    4.0069
            19  O2b O    -2.9241    1.2793
            20  P1b P    -2.1414    0.2931
            21  P1b P    -4.1207    1.2655
            22  O1c O    -2.0828    1.0069
            23  O1c O    -2.8759    0.2759
            24  O1c O    -2.1483   -0.4586
            25  O2c O    -4.1276   -0.3690
            26  O1c O    -4.1172    2.1241
            27  O1c O    -4.8759    1.2793
            28  P1b P    -4.1276   -1.8517
            29  O2b O    -3.3448   -1.8379
            30  O1c O    -4.1207   -2.5897
            31  O1c O    -4.8793   -1.8379
            32  C1b C    -2.7000   -1.4621
            33  C1d C    -2.0483   -1.8379
            34  C1c C    -1.4000   -1.4621
            35  C1a C    -2.0483   -2.5862
            36  C1a C    -2.0586   -1.0069
            37  C5a C    -0.7517   -1.8379
            38  O1a O    -1.4000   -0.7138
            39  N1b N    -0.1000   -1.4621
            40  O5a O    -0.7517   -2.5862
            41  C1b C     0.5483   -1.8379
            42  C1b C     1.1966   -1.4621
            43  C5a C     1.8483   -1.8379
            44  N1b N     2.4966   -1.4621
            45  O5a O     1.8483   -2.5862
            46  C1b C     3.1483   -1.8379
            47  C1b C     3.7966   -1.4621
            48  S2a S     4.4448   -1.8379
            49  C5a C     5.0931   -1.4621
            50  C2b C     5.7414   -1.8379
            51  O5a O     5.0966   -0.7103
            52  C2a C     6.3931   -1.4621
BOND        54
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52    7   9 1
            53   10  11 1
            54   14  17 1
///
ENTRY       C00895                      Compound
NAME        RNA (poly(A));
            Poly(A);
            Polyadenylic acid
FORMULA     C20H25N10O10P(C10H12N5O6P)n
DBLINKS     PubChem: 4151
ATOM        63
            1   C1y C    21.4200  -16.3100
            2   C1y C    22.8200  -16.3100
            3   C1y C    23.2400  -14.9800
            4   O2x O    22.1200  -14.1400
            5   C1y C    21.0000  -14.9800
            6   C1b C    19.6700  -14.5600
            7   O1a O    18.6200  -15.4700
            8   O2b O    21.4200  -17.7100
            9   P1b P    21.4200  -19.1100
            10  O1c O    21.4200  -20.5100
            11  O1c O    20.0200  -19.1100
            12  O2b O    24.0800  -19.1100
            13  C1b C    25.4800  -19.1100
            14  N5x N    20.3000  -11.2000
            15  C8x C    20.3000  -12.6000
            16  N5x N    21.4900  -13.3000
            17  C8y C    22.7500  -12.6000
            18  C8y C    22.7500  -11.2000
            19  C8y C    21.4900  -10.5000
            20  N4y N    24.0800  -13.0200
            21  C8x C    24.8500  -11.9000
            22  N5x N    24.0800  -10.7800
            23  N1a N    21.4900   -9.1000
            24  C1y C    26.1800  -20.3000
            25  C1y C    26.6000  -21.6300
            26  C1y C    28.0000  -21.6300
            27  C1y C    28.4200  -20.3000
            28  O2x O    27.3000  -19.4600
            29  N5x N    26.2500  -16.3800
            30  C8x C    26.2500  -17.7800
            31  N5x N    27.4400  -18.4800
            32  C8y C    28.7000  -17.7800
            33  C8y C    28.7000  -16.3800
            34  C8y C    27.4400  -15.6800
            35  N4y N    30.0300  -18.2000
            36  C8x C    30.8000  -17.0800
            37  N5x N    30.0300  -15.9600
            38  N1a N    27.4400  -14.2800
            39  O2b O    26.6000  -23.0300
            40  P1b P    26.6000  -24.4300
            41  O1c O    26.6000  -25.8300
            42  O2b O    29.4000  -24.4300
            43  O1c O    25.2000  -24.4300
            44  C1b C    30.8000  -24.4300
            45  C1y C    31.5000  -25.6200
            46  C1y C    31.9200  -26.9500
            47  C1y C    33.3200  -26.9500
            48  C1y C    33.7400  -25.6200
            49  O2x O    32.6200  -24.7800
            50  N5x N    31.9200  -21.6300
            51  C8x C    31.9200  -23.0300
            52  N5x N    33.1100  -23.7300
            53  C8y C    34.3700  -23.0300
            54  C8y C    34.3700  -21.6300
            55  C8y C    33.1100  -20.9300
            56  N4y N    35.7000  -23.4500
            57  C8x C    36.4700  -22.3300
            58  N5x N    35.7000  -21.2100
            59  N1a N    33.1100  -19.5300
            60  O1a O    31.0924  -28.0792
            61  O1a O    34.1476  -28.0792
            62  O1a O    28.8276  -22.7592
            63  O1a O    23.6476  -17.4392
BOND        71
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     6   7 1
            8     1   8 1 #Down
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    9  12 1
            13   12  13 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   14  19 1
            20   17  20 1
            21   20  21 1
            22   21  22 2
            23   18  22 1
            24    3  20 1 #Up
            25   19  23 1
            26   24  13 1 #Up
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  24 1
            31   25  24 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   32  35 1
            39   35  36 1
            40   36  37 2
            41   33  37 1
            42   34  38 1
            43   27  35 1 #Up
            44   25  39 1 #Down
            45   39  40 1
            46   40  41 1
            47   40  42 1
            48   40  43 2
            49   42  44 1
            50   45  44 1 #Up
            51   46  47 1
            52   47  48 1
            53   48  49 1
            54   49  45 1
            55   46  45 1
            56   50  51 2
            57   51  52 1
            58   52  53 2
            59   53  54 1
            60   54  55 2
            61   50  55 1
            62   53  56 1
            63   56  57 1
            64   57  58 2
            65   54  58 1
            66   55  59 1
            67   48  56 1 #Up
            68   46  60 1 #Down
            69   47  61 1 #Down
            70   26  62 1 #Down
            71    2  63 1 #Down
BRACKET     1    22.8900  -19.9500   22.8900  -18.4100
            1    27.8600  -23.6600   27.8600  -25.4100
            1  n
  ORIGINAL  1   12  13  24  25  26  27  28  29  30  31  32  33  34  35  36  37
            1   38  39  40  41  43  62
  REPEAT    1
///
ENTRY       C00896                      Compound
NAME        Tos-Lys-CH2Cl
FORMULA     C14H21ClN2O3S
MASS        332.0961
ENZYME      3.4.21.4 (I)    3.4.21.32 (I)
DBLINKS     PubChem: 4152
            NIKKAJI: J23.696I
ATOM        21
            1   C1c C    28.9081  -18.5986
            2   N1b N    27.1401  -17.8163
            3   C1b C    30.1017  -17.9487
            4   C5a C    28.8832  -20.0106
            5   S4a S    25.6842  -17.8163
            6   C1b C    31.2637  -18.6610
            7   C1b C    30.0329  -20.6666
            8   O5a O    27.6836  -20.6105
            9   C8y C    24.3221  -17.8800
            10  O3c O    25.6781  -19.3117
            11  O3c O    25.6906  -16.4544
            12  C1b C    32.4573  -18.0112
            13  X   Cl   31.2262  -20.0168
            14  C8x C    23.6411  -16.6866
            15  C8x C    23.6411  -19.0547
            16  C1b C    33.6131  -18.7173
            17  C8x C    22.2728  -16.6740
            18  C8x C    22.2664  -19.0609
            19  N1a N    34.8065  -18.0675
            20  C8y C    21.5854  -17.8675
            21  C1a C    20.2233  -17.8675
BOND        21
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 2
            15   12  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21   18  20 2
///
ENTRY       C00897                      Compound
NAME        alpha-Maltose;
            alpha-Malt sugar
FORMULA     C12H22O11
MASS        342.1162
REACTION    R07319
ENZYME      5.1.3.21
DBLINKS     CAS: 4482-75-1
            PubChem: 4153
            ChEBI: 18167
            PDB-CCD: MAL
ATOM        23
            1   C1y C    27.4952  -17.6709
            2   C1y C    27.4952  -16.2679
            3   O2a O    26.2844  -18.3695
            4   C1y C    28.7120  -18.3638
            5   O2x O    28.7120  -15.5692
            6   C1b C    26.2844  -15.5633
            7   C1y C    25.0735  -19.0682
            8   C1y C    29.9231  -17.6709
            9   O1a O    28.7120  -19.7668
            10  C1y C    29.9231  -16.2679
            11  O1a O    25.0735  -16.2679
            12  O2x O    23.8684  -18.3638
            13  C1y C    25.0735  -20.4712
            14  O1a O    31.1340  -18.3638
            15  O1a O    31.1340  -15.5692
            16  C1y C    22.6516  -19.0682
            17  C1y C    23.8684  -21.1641
            18  O1a O    26.2844  -21.1641
            19  C1y C    22.6516  -20.4712
            20  C1b C    21.4348  -18.3638
            21  O1a O    23.8684  -22.5671
            22  O1a O    21.4348  -21.1641
            23  O1a O    20.2239  -19.0682
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       C00898                      Compound
NAME        (R,R)-Tartaric acid;
            (R,R)-Tartrate;
            L-Tartaric acid;
            Tartaric acid;
            Tartrate;
            2,3-Dihydroxybutanedioic acid;
            (2R,3R)-Tartaric acid;
            (+)-Tartaric acid
FORMULA     C4H6O6
MASS        150.0164
REMARK      Same as: D00103
REACTION    R00339 R01751 R02546 R06180
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
ENZYME      1.1.1.93        3.1.3.2 (I)     4.1.1.73        4.2.1.32
            5.1.2.5
DBLINKS     CAS: 87-69-4
            PubChem: 4154
            ChEBI: 15671 30924
            KNApSAcK: C00001206
            3DMET: B04747
            NIKKAJI: J31.839F
ATOM        10
            1   C1c C    22.1264  -15.4593
            2   C1c C    22.1264  -16.8807
            3   C6a C    22.1070  -14.0251
            4   O1a O    23.4695  -15.4659
            5   C6a C    22.1330  -18.2953
            6   O1a O    20.7901  -16.8937
            7   O6a O    20.8552  -13.3666
            8   O6a O    23.3130  -13.3146
            9   O6a O    23.3652  -18.9995
            10  O6a O    20.9074  -19.0059
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
///
ENTRY       C00899                      Compound
NAME        11-cis-Retinol
FORMULA     C20H30O
MASS        286.2297
REMARK
REACTION    R02369 R03048 R03049 R08380 R08381 R08388 R08389
PATHWAY     ko00830  Retinol metabolism
ENZYME      1.1.1.-         2.3.1.76        2.3.1.135       3.1.1.63
            5.2.1.7
DBLINKS     CAS: 22737-96-8
            PubChem: 4155
            ChEBI: 16302
            LIPIDMAPS: LMPR01090005
            LipidBank: VVA0004
            3DMET: B00196
            NIKKAJI: J641.433H
ATOM        21
            1   C2y C    18.4574  -15.1324
            2   C1z C    17.2269  -14.4301
            3   C2y C    18.4574  -16.5497
            4   C2b C    19.6686  -14.4301
            5   C1x C    16.0157  -15.1324
            6   C1a C    16.5522  -13.2955
            7   C1a C    17.9863  -13.2191
            8   C1x C    17.2269  -17.2649
            9   C1a C    19.6686  -17.2454
            10  C2b C    20.8861  -15.1259
            11  C1x C    16.0157  -16.5497
            12  C2c C    22.0973  -14.4238
            13  C2b C    23.3085  -15.1195
            14  C1a C    22.0910  -13.2294
            15  C2b C    24.5195  -14.4172
            16  C2b C    25.7373  -15.1132
            17  C2c C    25.7436  -16.5175
            18  C2b C    26.9548  -17.2133
            19  C1a C    24.5326  -17.2196
            20  C1b C    26.9613  -18.6113
            21  O1a O    28.1789  -19.3134
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21    8  11 1
///
ENTRY       C00900                      Compound
NAME        2-Acetolactate
FORMULA     C5H8O4
MASS        132.0423
REACTION    R00006 R02947 R03050 R03051 R03052
PATHWAY     ko00650  Butanoate metabolism
            ko00770  Pantothenate and CoA biosynthesis
ENZYME      1.1.1.86        2.2.1.6         4.1.1.5         5.4.99.3
DBLINKS     PubChem: 4156
            ChEBI: 16444
            KNApSAcK: C00019658
            3DMET: B04748
            NIKKAJI: J431.537E
ATOM        9
            1   O6a O    22.4000  -19.3200
            2   C6a C    21.2100  -18.6200
            3   C1d C    19.9500  -19.3200
            4   C5a C    18.7600  -18.6200
            5   C1a C    17.5700  -19.3200
            6   O6a O    21.2100  -17.2200
            7   O5a O    18.7600  -17.2200
            8   C1a C    20.6500  -20.5100
            9   O1a O    19.2500  -20.5100
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     4   7 2
            7     3   8 1
            8     3   9 1
///
ENTRY       C00902                      Compound
NAME        2-Oxohexanoic acid;
            2-Oxohexanoate;
            alpha-Ketocaproic acid
FORMULA     C6H10O3
MASS        130.063
REMARK
REACTION    R03053
ENZYME      2.6.1.67
DBLINKS     CAS: 2492-75-3
            PubChem: 4157
            ChEBI: 17308
            LipidBank: DFA0391
            3DMET: B00197
            NIKKAJI: J206.093K
ATOM        9
            1   C5a C    23.3517  -16.5492
            2   C6a C    24.5629  -15.8535
            3   C1b C    22.1342  -15.8535
            4   O5a O    23.3517  -18.0235
            5   O6a O    25.7738  -16.5492
            6   O6a O    24.5629  -14.5891
            7   C1b C    20.9231  -16.5492
            8   C1b C    19.7056  -15.8535
            9   C1a C    18.4944  -16.5492
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C00903                      Compound
NAME        Cinnamaldehyde
FORMULA     C9H8O
MASS        132.0575
REMARK
REACTION    R02506 R03054
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.195       1.2.1.44
DBLINKS     CAS: 104-55-2
            PubChem: 4158
            ChEBI: 16731
            KNApSAcK: C00002725
            3DMET: B00198
            NIKKAJI: J2.850I
ATOM        10
            1   C8y C    19.4600  -19.6000
            2   C8x C    19.4600  -21.0000
            3   C8x C    20.6724  -21.7000
            4   C8x C    21.8849  -21.0000
            5   C8x C    21.8849  -19.6000
            6   C8x C    20.6724  -18.9000
            7   C2b C    18.2476  -18.9000
            8   C2b C    17.0521  -19.5904
            9   C4a C    15.8647  -18.9049
            10  O4a O    15.8645  -17.5002
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
///
ENTRY       C00904                      Compound
NAME        Citramalyl-CoA
FORMULA     C26H42N7O20P3S
MASS        897.1418
REACTION    R02490 R02956
ENZYME      2.8.3.7         4.2.1.56
DBLINKS     PubChem: 4159
            ChEBI: 15457
            NIKKAJI: J2.730.993C
ATOM        57
            1   N4y N    22.7567  -15.9848
            2   C1y C    22.2307  -18.1946
            3   C8y C    20.5354  -15.9848
            4   C8x C    22.7626  -14.7046
            5   O2x O    21.1784  -17.4346
            6   C1y C    21.8448  -19.3870
            7   C8y C    20.5354  -14.7046
            8   N5x N    19.4247  -16.6338
            9   N5x N    21.6519  -14.0558
            10  C1y C    20.1496  -18.1770
            11  C1y C    20.5529  -19.3870
            12  O1a O    22.5931  -20.4101
            13  C8y C    19.4247  -14.0675
            14  C8x C    18.3257  -15.9848
            15  C1b C    18.9570  -17.8028
            16  O2b O    19.8982  -20.2931
            17  N5x N    18.3257  -14.7046
            18  N1a N    19.4189  -12.7990
            19  O2b O    17.2209  -18.6213
            20  P1b P    18.5479  -20.2872
            21  P1b P    15.1983  -18.6447
            22  O1c O    18.5773  -19.0773
            23  O1c O    17.3085  -20.3165
            24  O1c O    18.5420  -21.5617
            25  O2c O    15.1925  -21.3337
            26  O1c O    15.2042  -17.3587
            27  O1c O    13.9181  -18.6213
            28  P1b P    15.2042  -23.9233
            29  O2b O    16.5253  -23.8940
            30  O1c O    15.1808  -25.4256
            31  O1c O    13.9240  -23.9699
            32  C1b C    17.6184  -23.2627
            33  C1d C    18.7174  -23.8999
            34  C1c C    20.4944  -23.3620
            35  C1a C    18.7058  -25.0281
            36  C1a C    18.6591  -22.7483
            37  C5a C    21.5994  -23.9935
            38  O1a O    20.4944  -22.0936
            39  N1b N    22.6982  -23.3620
            40  O5a O    21.5994  -25.2678
            41  C1b C    23.7972  -23.9935
            42  C1b C    24.8963  -23.3620
            43  C5a C    25.9953  -23.9935
            44  N1b N    27.0941  -23.3620
            45  O5a O    25.9953  -25.2678
            46  C1b C    28.1932  -23.9935
            47  C1b C    29.2922  -23.3620
            48  S2a S    30.3912  -23.9993
            49  C5a C    31.4902  -23.3563
            50  C1b C    32.5891  -23.9876
            51  O5a O    31.4843  -22.0877
            52  C1d C    33.6881  -23.3446
            53  C6a C    33.6647  -21.9007
            54  O6a O    32.5248  -21.1992
            55  O6a O    34.7286  -21.1875
            56  O1a O    35.0404  -22.9823
            57  C1a C    34.3881  -24.5570
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   53  55 2
            55    7   9 1
            56   10  11 1
            57   14  17 1
            58   52  56 1
            59   52  57 1
///
ENTRY       C00905                      Compound
NAME        D-Fructuronate;
            D-Fructuronic acid
FORMULA     C6H10O7
MASS        194.0427
REMARK
REACTION    R01482 R02454
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko01100  Metabolic pathways
ENZYME      1.1.1.57        5.3.1.12
DBLINKS     PubChem: 4160
            ChEBI: 4126
            3DMET: B04749
            NIKKAJI: J2.372.985G
ATOM        13
            1   C1z C    26.7106  -15.5867
            2   C1y C    26.2906  -16.8757
            3   O2x O    25.5558  -14.7527
            4   C1b C    27.6904  -14.5953
            5   O1a O    27.9820  -16.0534
            6   C1y C    24.8851  -16.8757
            7   O1a O    27.1072  -18.0130
            8   C1y C    24.4361  -15.5575
            9   O1a O    28.9618  -15.1784
            10  O1a O    24.0685  -18.0187
            11  C6a C    23.1063  -15.1494
            12  O6a O    22.2664  -16.2633
            13  O6a O    23.0887  -13.6446
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11   11  12 1
            12   11  13 2
            13    6   8 1
///
ENTRY       C00906                      Compound
NAME        5,6-Dihydrothymine;
            Dihydrothymine;
            5,6-Dihydro-5-methyluracil
FORMULA     C5H8N2O2
MASS        128.0586
REACTION    R01414 R01415 R03055
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.1         1.3.1.2         3.5.2.2
DBLINKS     CAS: 696-04-8
            PubChem: 4161
            ChEBI: 27468
            3DMET: B04750
            NIKKAJI: J79.791J
ATOM        9
            1   C5x C    27.5037  -17.8119
            2   C1y C    28.7262  -18.5031
            3   N1x N    26.3003  -18.5031
            4   O5x O    27.5037  -16.4165
            5   C1x C    28.7262  -19.9113
            6   C1a C    29.9296  -17.8054
            7   C5x C    26.3003  -19.9113
            8   N1x N    27.5037  -20.6219
            9   O5x O    25.0904  -20.6026
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7   8 1
///
ENTRY       C00907                      Compound
NAME        Gelatin type V
DBLINKS     PubChem: 4162
///
ENTRY       C00908                      Compound
NAME        Gentamicin C1a
FORMULA     C19H39N5O7
MASS        449.2849
COMMENT     Component of Gentamicin C  [CPD:C01918]
REACTION    R03056
ENZYME      2.3.1.59
DBLINKS     CAS: 26098-04-4
            PubChem: 4163
            ChEBI: 27784
            PDB-CCD: LLL
            NIKKAJI: J17.060G
ATOM        31
            1   C1x C    21.3945  -18.7256
            2   C1z C    21.3945  -20.1234
            3   C1y C    22.6049  -20.8223
            4   C1y C    23.8155  -20.1234
            5   C1y C    23.8155  -18.7256
            6   O2x O    22.6049  -18.0268
            7   O2a O    25.0446  -18.0158
            8   C1y C    26.2551  -17.3169
            9   C1y C    27.4939  -18.0323
            10  C1x C    28.7045  -17.3335
            11  C1y C    28.7047  -15.9357
            12  C1y C    27.4659  -15.2204
            13  C1y C    26.2553  -15.9191
            14  O1a O    25.0446  -20.8333
            15  C1a C    21.0328  -21.4735
            16  O1a O    19.9967  -20.1234
            17  N1b N    22.6049  -22.2199
            18  C1a C    21.3777  -22.9286
            19  N1a N    27.4937  -19.4244
            20  O1a O    25.0732  -15.2363
            21  N1a N    29.9386  -15.2233
            22  O2a O    27.4661  -13.8335
            23  C1y C    28.6832  -13.1310
            24  O2x O    29.8798  -13.8223
            25  C1y C    31.0905  -13.1237
            26  C1x C    31.0908  -11.7260
            27  C1x C    29.8942  -11.0347
            28  C1y C    28.6835  -11.7332
            29  C1b C    32.3194  -13.8336
            30  N1a N    27.4594  -11.0260
            31  N1a N    32.3188  -15.2598
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    4  14 1 #Down
            16    2  15 1 #Down
            17    2  16 1 #Up
            18    3  17 1 #Up
            19   17  18 1
            20    9  19 1 #Up
            21   13  20 1 #Up
            22   11  21 1 #Up
            23   12  22 1 #Down
            24   23  22 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   25  29 1 #Up
            32   28  30 1 #Down
            33   29  31 1
///
ENTRY       C00909                      Compound
NAME        Leukotriene A4;
            LTA4;
            (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoic acid;
            (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoate;
            (7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyicosa-7,9,11,14-tetraenoate;
            (5S,6S,7E,9E,11Z,14Z)-5,6-Epoxyicosa-7,9,11,14-tetraenoate
FORMULA     C20H30O3
MASS        318.2195
REMARK
REACTION    R03057 R03058 R03059 R08527
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
            map07034  Eicosanoids
ENZYME      1.13.11.34      3.3.2.6         4.4.1.20
DBLINKS     CAS: 72059-45-1
            PubChem: 4164
            ChEBI: 15651
            LIPIDMAPS: LMFA03020023
            LipidBank: XPR3001
            3DMET: B01350
            NIKKAJI: J138.393K
ATOM        23
            1   C1y C    27.3203  -14.4276
            2   C1y C    26.2601  -15.0393
            3   O2x O    26.1730  -13.4439
            4   C1b C    28.3979  -15.0452
            5   C2b C    25.1883  -14.4276
            6   C1b C    29.4581  -14.4336
            7   C2b C    24.1222  -15.0393
            8   C1b C    30.5299  -15.0452
            9   C2b C    23.0505  -14.4276
            10  C6a C    31.5959  -14.4336
            11  C2b C    21.9787  -15.0336
            12  O6a O    32.6734  -15.0510
            13  O6a O    31.6016  -13.1695
            14  C2b C    20.9126  -14.4219
            15  C2b C    19.6836  -14.4276
            16  C1b C    18.6234  -16.5014
            17  C2b C    19.6078  -18.6101
            18  C2b C    20.8428  -18.6044
            19  C1b C    21.8971  -17.9868
            20  C1b C    22.9806  -18.5985
            21  C1b C    24.0348  -17.9694
            22  C1b C    25.1183  -18.5868
            23  C1a C    26.2135  -17.9403
BOND        23
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    2   3 1 #Up
///
ENTRY       C00910                      Compound
NAME        Procollagenase
DBLINKS     PubChem: 4165
///
ENTRY       C00911                      Compound
NAME        Ribonucleoside
FORMULA     C5H9O4R
REACTION    R03060 R07297
ENZYME      3.1.3.5         3.1.3.6         3.1.3.31
DBLINKS     PubChem: 4166
            ChEBI: 18254
ATOM        10
            1   C1y C    26.7002  -18.2412
            2   C1y C    27.1138  -19.5463
            3   O2x O    27.8013  -17.4489
            4   C1b C    25.4069  -17.8102
            5   C1y C    28.4887  -19.5463
            6   O1a O    26.3099  -20.6474
            7   C1y C    28.9083  -18.2412
            8   O1a O    25.1273  -16.4819
            9   O1a O    29.2928  -20.6474
            10  R   R    29.9569  -16.8779
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1 #Up
            10    5   7 1
///
ENTRY       C00912                      Compound
NAME        alpha-D-Glucan
FORMULA     (C6H10O5)n
DBLINKS     PubChem: 4167
ATOM        13
            1   C1y C    17.2200  -16.0300
            2   C1x C    17.2200  -17.4300
            3   C1y C    18.4324  -18.1300
            4   C1y C    19.6449  -17.4300
            5   C1y C    19.6449  -16.0300
            6   O2x O    18.4324  -15.3300
            7   C1b C    16.0076  -15.3300
            8   O1a O    18.4324  -19.5298
            9   O1a O    20.8760  -15.3190
            10  O1a O    20.8760  -18.1410
            11  Z   *    13.4176  -19.0400
            12  O1a O    16.0076  -13.9300
            13  Z   *    23.5360  -15.3190
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     5   9 1 #Down
            10    4  10 1 #Down
            11    2  11 1 #Down
            12    7  12 1
            13    9  13 1
BRACKET     1    15.3300  -20.0200   15.3300  -13.8600
            1    22.2600  -13.8600   22.2600  -20.0200
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  12
  REPEAT    1
///
ENTRY       C00913                      Compound
NAME        3-Methyladenine
FORMULA     C6H7N5
MASS        149.0701
PATHWAY     ko04140  Regulation of autophagy
DBLINKS     CAS: 5142-23-4
            PubChem: 4168
            ChEBI: 38635
            PDB-CCD: ADK
            NIKKAJI: J80.961F
ATOM        11
            1   C8y C    27.6634  -17.8589
            2   C8y C    27.6634  -19.2411
            3   C8y C    26.4686  -17.1504
            4   N5x N    29.0045  -17.4197
            5   N4y N    26.4686  -19.9556
            6   N5x N    29.0045  -19.6803
            7   N5x N    25.2505  -17.8589
            8   N1a N    26.4686  -15.7448
            9   C8x C    29.8302  -18.5442
            10  C8x C    25.2505  -19.2411
            11  C1a C    26.4686  -21.3612
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6   9 1
            12    7  10 2
///
ENTRY       C00915                      Compound
NAME        Benzyl viologen
FORMULA     C24H22N2
MASS        338.1783
DBLINKS     CAS: 13096-46-3
            PubChem: 4169
            NIKKAJI: J227.541D
ATOM        26
            1   C8y C    26.8176  -18.5500
            2   C8y C    28.2024  -18.5437
            3   C8x C    26.1188  -19.7744
            4   C8x C    26.1253  -17.3319
            5   C8x C    28.9460  -17.2871
            6   C8x C    28.9204  -19.7553
            7   C8x C    24.7212  -19.7110
            8   C8x C    24.7084  -17.3447
            9   C8x C    30.3179  -17.3062
            10  C8x C    30.3179  -19.7488
            11  N5y N    24.0096  -18.5691 #+
            12  N5y N    31.0168  -18.5243 #+
            13  C1b C    22.6120  -18.5757
            14  C1b C    32.4080  -18.5243
            15  C8y C    21.9068  -17.3704
            16  C8y C    33.1067  -19.7360
            17  C8x C    22.5929  -16.1587
            18  C8x C    20.5221  -17.3832
            19  C8x C    32.4080  -20.9478
            20  C8x C    34.4915  -19.7360
            21  C8x C    21.9005  -14.9534
            22  C8x C    19.8104  -16.1844
            23  C8x C    33.0940  -22.1594
            24  C8x C    35.1967  -20.9413
            25  C8x C    20.4965  -14.9663
            26  C8x C    34.4979  -22.2229
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
            20   17  21 2
            21   18  22 1
            22   19  23 2
            23   20  24 1
            24   21  25 1
            25   23  26 1
            26    8  11 1
            27   10  12 1
            28   22  25 2
            29   24  26 2
///
ENTRY       C00916                      Compound
NAME        Cephalosporin C
FORMULA     C16H21N3O8S
MASS        415.1049
REMARK
COMMENT     Source: Penicillium chrysogenum [TAX:5076], Acremonium chrysogenum
            [TAX:5044]
REACTION    R03062 R03063 R03064 R07400
PATHWAY     ko00311  Penicillin and cephalosporin biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            map07012  Cephalosporins - parenteral agents
            map07013  Cephalosporins - oral agents
ENZYME      1.4.3.3         2.3.1.175       2.6.1.74        3.1.1.41
DBLINKS     CAS: 61-24-5
            PubChem: 4170
            ChEBI: 15776
            PDB-CCD: CSC
            3DMET: B01351
            NIKKAJI: J4.815A
ATOM        28
            1   N1y N    29.8961  -19.2045
            2   C1y C    29.8961  -17.8311
            3   C2y C    31.0805  -19.9163
            4   C5x C    28.5228  -19.2045
            5   C1y C    28.5228  -17.8311
            6   S2x S    31.0805  -17.1446
            7   C2y C    32.2836  -19.2170
            8   C6a C    31.0679  -21.2895
            9   O5x O    27.5528  -20.1682
            10  N1b N    26.3872  -17.2578
            11  C1x C    32.2836  -17.8311
            12  C1b C    33.4680  -19.8975
            13  O6a O    29.8773  -21.9574
            14  O6a O    32.2522  -21.9763
            15  C5a C    25.2031  -16.5775
            16  O7a O    34.6586  -19.2107
            17  C1b C    24.0187  -17.2578
            18  O5a O    25.2031  -15.2042
            19  C7a C    35.8429  -19.8975
            20  C1b C    22.8281  -16.5775
            21  C1a C    37.0273  -19.2107
            22  O6a O    35.8493  -21.2643
            23  C1b C    21.6438  -17.2578
            24  C1c C    20.4594  -16.5775
            25  C6a C    19.2688  -17.2578
            26  N1a N    20.4594  -15.2042
            27  O6a O    18.0845  -16.5713
            28  O6a O    19.2751  -18.6313
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28    4   5 1
            29    7  11 1
///
ENTRY       C00917                      Compound
NAME        Chelating agent;
            Metal chelator
ENZYME      3.1.8.1 (I)     3.1.8.2 (I)
DBLINKS     PubChem: 4171
            ChEBI: 38161
///
ENTRY       C00918                      Compound
NAME        Chloramphenicol
FORMULA     C11H12Cl2N2O5
MASS        322.0123
REMARK      Same as: D00104
COMMENT     Source: Streptomyces venezuelae [TAX:54571]
REACTION    R03065
ENZYME      2.3.1.28
DBLINKS     CAS: 56-75-7
            PubChem: 4172
            ChEBI: 17698
            PDB-CCD: CLM
            NIKKAJI: J2.802I
ATOM        20
            1   C8y C    21.4912  -17.2957
            2   C1c C    21.4912  -18.6950
            3   C8x C    20.2843  -16.5833
            4   C8x C    22.7171  -16.5833
            5   C1c C    22.6980  -19.3947
            6   O1a O    20.2780  -19.3884
            7   C8x C    20.2843  -15.1710
            8   C8x C    22.7171  -15.1710
            9   N1b N    23.9048  -18.7015
            10  C1b C    22.6915  -20.7940
            11  C8y C    21.4912  -14.4777
            12  C5a C    25.1114  -19.4012
            13  O1a O    21.4783  -21.4872
            14  N2b N    21.4912  -13.0784 #+
            15  C1c C    26.3247  -18.7078
            16  O5a O    25.1114  -20.8005
            17  O3a O    20.2843  -12.3787
            18  O3a O    22.6915  -12.3659 #-
            19  X   Cl   27.5314  -19.4076
            20  X   Cl   26.3311  -17.3085
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20    8  11 1
///
ENTRY       C00919                      Compound
NAME        Choline sulfate
FORMULA     C5H13NO4S
MASS        183.0565
REACTION    R01027 R01028
PATHWAY     ko02010  ABC transporters
ENZYME      2.8.2.6         3.1.6.6
DBLINKS     CAS: 4858-96-2
            PubChem: 4173
            ChEBI: 16822
            KNApSAcK: C00001530
            3DMET: B00199
            NIKKAJI: J814.134G
ATOM        11
            1   C1b C    22.9407  -16.8746
            2   N1d N    24.2912  -16.8746 #+
            3   C1b C    22.2655  -15.7045
            4   C1a C    25.2524  -18.4003
            5   C1a C    25.1824  -15.3545
            6   C1a C    26.0432  -16.8978
            7   O2a O    20.9093  -15.7045
            8   S4a S    19.5529  -15.7103
            9   O1d O    19.5413  -14.2841
            10  O1d O    18.2084  -15.7045
            11  O1d O    19.5529  -17.0607 #-
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 2
            10    8  11 1
///
ENTRY       C00920                      Compound
NAME        CoA-glutathione;
            Coenzyme A-glutathione mixed disulfide
FORMULA     C31H51N10O22P3S2
MASS        1072.1834
REACTION    R01111 R05714
ENZYME      1.8.1.10        1.8.4.3
DBLINKS     CAS: 6477-52-7
            PubChem: 4174
            ChEBI: 17586
            NIKKAJI: J2.731.005B
ATOM        68
            1   C6a C    23.8737  -28.9990
            2   C1c C    24.9861  -29.6499
            3   O6a O    23.8908  -27.8456
            4   C1b C    26.1004  -29.0163
            5   N1a N    24.9756  -31.0042
            6   C1b C    27.2049  -29.6671
            7   C5a C    28.3273  -29.0336
            8   N1b N    29.4317  -29.6844
            9   O5a O    28.3362  -27.8802
            10  C1c C    30.8329  -29.0531
            11  C5a C    31.9372  -29.7039
            12  C1b C    30.7915  -27.5269
            13  N1b N    33.2706  -28.7718
            14  O5a O    31.9267  -31.0582
            15  C1b C    34.5221  -29.8128
            16  C6a C    35.6358  -29.2489
            17  O6a O    35.6452  -28.0341
            18  O6a O    36.7484  -29.9082
            19  O6a O    22.6495  -29.6891
            20  N4y N    23.2118  -16.8513
            21  C1y C    22.2600  -19.1562
            22  C8y C    20.9681  -16.8513
            23  C8x C    23.2118  -15.5502
            24  O2x O    21.2007  -18.3890
            25  C1y C    21.8679  -20.3573
            26  C8y C    20.9681  -15.5502
            27  N5x N    19.8422  -17.5102
            28  N5x N    22.0859  -14.8996
            29  C1y C    20.1498  -19.1313
            30  C1y C    20.5584  -20.3573
            31  O1a O    22.6268  -21.3998
            32  C8y C    19.8422  -14.9078
            33  C8x C    18.7245  -16.8513
            34  C1b C    18.9486  -18.7558
            35  O2b O    19.8995  -21.2831
            36  N5x N    18.7245  -15.5502
            37  N1a N    19.8337  -13.8324
            38  O2b O    17.1190  -19.7988
            39  P1b P    18.5316  -21.2748
            40  P1b P    15.0673  -19.8240
            41  O1c O    18.5620  -19.9791
            42  O1c O    17.2805  -21.3082
            43  O1c O    18.5231  -22.5676
            44  O2c O    15.0673  -22.5431
            45  O1c O    15.0841  -18.3137
            46  O1c O    13.7828  -19.7988
            47  P1b P    15.0756  -25.1622
            48  O2b O    16.4185  -25.1370
            49  O1c O    15.0589  -26.6801
            50  O1c O    13.7828  -25.1370
            51  C1b C    17.5278  -24.4948
            52  C1d C    18.6371  -25.1370
            53  C1c C    19.7466  -24.4948
            54  C1a C    18.6204  -26.3493
            55  C1a C    18.6121  -23.8807
            56  C5a C    20.8640  -25.1370
            57  O1a O    19.7466  -23.2801
            58  N1b N    21.9733  -24.4948
            59  O5a O    20.8640  -26.4913
            60  C1b C    23.0911  -25.1370
            61  C1b C    24.2004  -24.4948
            62  C5a C    25.3180  -25.1370
            63  N1b N    26.4273  -24.4948
            64  O5a O    25.3180  -26.4913
            65  C1b C    27.5366  -25.1370
            66  C1b C    28.6543  -24.4948
            67  S3a S    29.7635  -25.1370
            68  S3a S    29.7635  -26.5370
BOND        70
            1     2   1 1
            2     1   3 2
            3     2   4 1
            4     2   5 1 #Down
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18    1  19 1
            19   21  20 1 #Up
            20   20  22 1
            21   20  23 1
            22   21  24 1
            23   21  25 1
            24   22  26 2
            25   22  27 1
            26   23  28 2
            27   24  29 1
            28   25  30 1
            29   25  31 1 #Down
            30   26  32 1
            31   27  33 2
            32   29  34 1 #Up
            33   30  35 1 #Down
            34   32  36 2
            35   32  37 1
            36   34  38 1
            37   35  39 1
            38   38  40 1
            39   39  41 1
            40   39  42 1
            41   39  43 2
            42   40  44 1
            43   40  45 1
            44   40  46 2
            45   44  47 1
            46   47  48 1
            47   47  49 1
            48   47  50 2
            49   48  51 1
            50   51  52 1
            51   52  53 1
            52   52  54 1
            53   52  55 1
            54   53  56 1
            55   53  57 1
            56   56  58 1
            57   56  59 2
            58   58  60 1
            59   60  61 1
            60   61  62 1
            61   62  63 1
            62   62  64 2
            63   63  65 1
            64   65  66 1
            65   66  67 1
            66   26  28 1
            67   29  30 1
            68   33  36 1
            69   67  68 1
            70   12  68 1
///
ENTRY       C00921                      Compound
NAME        Dihydropteroate;
            7,8-Dihydropteroate
FORMULA     C14H14N6O3
MASS        314.1127
REACTION    R02237 R03066 R03067
PATHWAY     ko00790  Folate biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.5.1.15        6.3.2.12        6.3.2.17
DBLINKS     PubChem: 4175
            ChEBI: 4581
            KNApSAcK: C00007228
            3DMET: B01352
            NIKKAJI: J670.934F
ATOM        23
            1   C8y C    21.8288  -26.2793
            2   C8y C    21.8288  -27.6787
            3   N2x N    23.0437  -25.5668
            4   C8y C    20.6137  -25.5858
            5   N1x N    23.0500  -28.3783
            6   N5x N    20.6137  -28.3848
            7   C2y C    24.2651  -26.2665
            8   N4x N    19.4180  -26.2793
            9   O5x O    20.6137  -24.3386
            10  C1x C    24.2779  -27.6787
            11  C8y C    19.4180  -27.6787
            12  C1b C    25.4609  -25.5731
            13  N1a N    18.2155  -28.3593
            14  N1b N    26.6633  -26.2538
            15  C8y C    28.2526  -26.2473
            16  C8x C    28.9461  -25.0325
            17  C8x C    28.9650  -27.4497
            18  C8x C    30.3519  -25.0197
            19  C8x C    30.3455  -27.4432
            20  C8y C    31.0389  -26.2284
            21  C6a C    32.4255  -26.2284
            22  O6a O    33.2520  -27.5700
            23  O6a O    33.1126  -25.1719
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23    7  10 1
            24    8  11 1
            25   19  20 1
///
ENTRY       C00922                      Compound
NAME        2,3-Dimethylmaleate;
            Dimethylmaleic acid
FORMULA     C6H8O4
MASS        144.0423
REACTION    R03069 R03070
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      4.2.1.85        5.3.3.6
DBLINKS     CAS: 488-21-1
            PubChem: 4176
            ChEBI: 17081 23812
            3DMET: B00200
            NIKKAJI: J662.562B
ATOM        10
            1   C6a C    17.0100  -17.5000
            2   C2c C    18.2224  -16.8000
            3   C2c C    19.4349  -17.5000
            4   C1a C    20.6473  -16.8000
            5   C1a C    18.2224  -15.4002
            6   O6a O    15.7976  -16.8000
            7   O6a O    17.0100  -18.9000
            8   C6a C    19.4349  -18.8998
            9   O6a O    20.6661  -19.6108
            10  O6a O    18.2413  -19.5890
BOND        9
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     2   5 1
            5     1   6 1
            6     1   7 2
            7     3   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C00923                      Compound
NAME        Ferricytochrome
REACTION    R00106 R03071
ENZYME      1.6.2.4         1.9.6.1
DBLINKS     PubChem: 4177
            ChEBI: 15719
///
ENTRY       C00924                      Compound
NAME        Ferrocytochrome
REACTION    R00106 R03071
ENZYME      1.6.2.4         1.9.6.1
DBLINKS     PubChem: 4178
            ChEBI: 15983
///
ENTRY       C00925                      Compound
NAME        Heparan sulfate;
            Heparitin sulfate;
            Heparin sulfate;
            Heparin monosulfate
FORMULA     (C26H40N2O36S5)n
REMARK      Same as: D08536
REACTION    R07811
PATHWAY     ko00531  Glycosaminoglycan degradation
            ko01100  Metabolic pathways
ENZYME      3.2.-.-
DBLINKS     CAS: 9050-30-0
            PubChem: 4179
            NIKKAJI: J246.966I
ATOM        71
            1   C1y C    20.2618  -17.0967
            2   C1y C    21.3487  -17.7245
            3   C1y C    20.2618  -15.8477
            4   O2a O    18.7160  -18.0011
            5   C1y C    22.4221  -17.0967
            6   O2a O    21.3487  -18.9733
            7   O2x O    21.3487  -15.2268
            8   C1b C    19.1749  -15.2268
            9   C1y C    17.1701  -18.8856
            10  C1y C    22.4221  -15.8477
            11  N1b N    23.4422  -18.2572
            12  O1a O    18.0949  -15.8477
            13  C1y C    17.1701  -20.1344
            14  O2x O    16.0901  -18.2644
            15  O2a O    23.9678  -14.9635
            16  S4a S    25.2904  -18.2503
            17  C1y C    16.0901  -20.7622
            18  O2a O    18.5899  -21.6278
            19  C1y C    15.0031  -18.8856
            20  C1y C    25.5138  -14.0657
            21  O1d O    25.2836  -19.4992
            22  O1d O    25.2836  -17.0015
            23  O1d O    26.5458  -18.2503
            24  C1y C    15.0031  -20.1344
            25  O1a O    16.0901  -22.0110
            26  C6a C    13.9231  -18.2644
            27  C1y C    25.5138  -12.8169
            28  C1y C    26.6004  -14.6935
            29  O1a O    13.9163  -20.7554
            30  O6a O    12.8429  -18.8856
            31  O6a O    13.9231  -17.0156
            32  O2x O    26.6004  -12.1957
            33  C6a C    24.4336  -12.1957
            34  C1y C    27.6807  -14.0657
            35  O1a O    26.6004  -15.9491
            36  Z   *    11.2365  -20.7418
            37  C1y C    27.6807  -12.8169
            38  O6a O    23.3469  -12.8169
            39  O6a O    24.4336  -10.9469
            40  O2a O    30.0259  -15.4259
            41  O2a O    29.2333  -11.9189
            42  C1y C    30.7724  -11.0280
            43  C1y C    30.7724   -9.7790
            44  C1y C    31.8591  -11.6558
            45  O2x O    31.8591   -9.1581
            46  C1b C    29.6924   -9.1581
            47  C1y C    32.9394  -11.0280
            48  O1a O    31.8591  -12.9113
            49  C1x C    32.9394   -9.7790
            50  O2a O    28.4368   -9.1445
            51  N1b N    34.8850  -11.9221
            52  Z   *    35.2682   -8.4425
            53  S4a S    27.1878   -9.1377
            54  C5a C    34.8917  -13.1776
            55  O1d O    27.1812  -10.3867
            56  O1d O    27.1812   -7.8889
            57  O1d O    25.9390   -9.1310
            58  C1a C    35.9719  -13.7988
            59  O5a O    33.8050  -13.7988
            60  S4a S    18.5899  -22.9595
            61  O1d O    18.5899  -24.2912
            62  O1d O    19.9464  -22.9590
            63  O1d O    17.2834  -22.9599
            64  S4a S    21.3487  -20.3050
            65  O1d O    21.3487  -21.6368
            66  O1d O    22.6766  -20.3050
            67  O1d O    20.0133  -20.3049
            68  S4a S    30.0259  -16.7577
            69  O1d O    30.0259  -18.0894
            70  O1d O    31.3324  -16.7582
            71  O1d O    28.6697  -16.7571
BOND        74
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   11  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   20  15 1 #Down
            20   16  21 1
            21   16  22 2
            22   16  23 2
            23   17  24 1
            24   17  25 1 #Up
            25   19  26 1 #Down
            26   20  27 1
            27   20  28 1
            28   24  29 1 #Down
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   27  33 1 #Up
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   32  37 1
            37   33  38 1
            38   33  39 2
            39   34  40 1 #Down
            40   37  41 1 #Up
            41   42  41 1 #Down
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   43  46 1 #Up
            46   44  47 1
            47   44  48 1 #Up
            48   45  49 1
            49   46  50 1
            50   47  51 1 #Down
            51   49  52 1
            52   50  53 1
            53   51  54 1
            54   53  55 1
            55   53  56 2
            56   53  57 2
            57   54  58 1
            58   54  59 2
            59    7  10 1
            60   19  24 1
            61   34  37 1
            62   47  49 1
            63   18  60 1
            64   60  61 2
            65   60  62 2
            66   60  63 1
            67    6  64 1
            68   64  65 2
            69   64  66 2
            70   64  67 1
            71   40  68 1
            72   68  69 2
            73   68  70 2
            74   68  71 1
BRACKET     1    12.3900  -21.2800   12.3900  -20.0200
            1    33.8800   -8.4000   33.8800   -9.7300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33  34  35  37  38  39  40  41  42  43  44  45  46  47  48  49
            1   50  51  53  54  55  56  57  58  59  60  61  62  63  64  65  66
            1   67  68  69  70  71
  REPEAT    1
///
ENTRY       C00927                      Compound
NAME        Isonocardicin A;
            1-Azetidineacetic acid
FORMULA     C23H24N4O9
MASS        500.1543
REACTION    R03072 R03073
ENZYME      2.5.1.38        5.1.1.14
DBLINKS     PubChem: 4180
            ChEBI: 16483
            NIKKAJI: J2.731.006K
ATOM        36
            1   C1y C    30.5317  -20.9410
            2   C5x C    30.5331  -22.3354
            3   N1y N    31.8533  -22.3266
            4   C1x C    31.9147  -20.9361
            5   O5x O    29.5520  -23.3292
            6   N1b N    29.8296  -19.7251
            7   C5a C    28.6238  -20.4365
            8   C2c C    27.4072  -19.7342
            9   C8y C    26.1907  -20.4365
            10  O5a O    28.6305  -21.8412
            11  N2b N    27.4072  -18.3298
            12  C1c C    33.0858  -23.0398
            13  C8y C    34.2989  -22.3394
            14  C8x C    35.5119  -23.0398
            15  C6a C    33.0852  -24.4402
            16  O6a O    31.8555  -25.1496
            17  O6a O    34.2816  -25.1319
            18  C8x C    36.7249  -22.3394
            19  C8y C    36.7249  -20.9388
            20  C8x C    35.5119  -20.2383
            21  C8x C    34.2989  -20.9388
            22  O1a O    37.9231  -20.2468
            23  C8x C    24.9777  -19.7362
            24  C8x C    23.7646  -20.4365
            25  C8y C    23.7646  -21.8372
            26  C8x C    24.9777  -22.5377
            27  C8x C    26.1907  -21.8372
            28  O2a O    22.5359  -22.5496
            29  C1b C    21.3229  -21.8492
            30  C1b C    20.1098  -22.5496
            31  C1c C    18.8969  -21.8492
            32  C6a C    17.6838  -22.5496
            33  N1a N    18.8969  -20.4485
            34  O6a O    16.4500  -21.8369
            35  O6a O    17.6837  -23.9499
            36  O1b O    28.6401  -17.6176
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     2   5 2
            6     1   6 1 #Up
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    8  11 2
            12    3  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 1 #Down
            16   15  16 2
            17   15  17 1
            18   14  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   13  21 2
            23   19  22 1
            24    9  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29    9  27 1
            30   25  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 1 #Up
            36   32  34 1
            37   32  35 2
            38   11  36 1
///
ENTRY       C00928                      Compound
NAME        Mercaptoethanol;
            2-Mercaptoethanol;
            Thioglycol
FORMULA     C2H6OS
MASS        78.0139
ENZYME      1.1.1.218 (E)   2.3.2.8 (C)     2.8.1.2
DBLINKS     CAS: 60-24-2
            PubChem: 4181
            ChEBI: 41218
            PDB-CCD: BME
            3DMET: B00201
            NIKKAJI: J1.396J
ATOM        4
            1   C1b C    22.7253  -15.8223
            2   C1b C    21.5147  -16.5177
            3   O1a O    23.9426  -16.5177
            4   S1a S    20.2974  -15.8223
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1
///
ENTRY       C00929                      Compound
NAME        Oligonucleotide
FORMULA     C10H17O8PR2(C5H8O5PR)n
DBLINKS     PubChem: 4182
ATOM        33
            1   C1y C    13.8600  -14.3500
            2   C1x C    15.2600  -14.3500
            3   C1y C    15.6800  -13.0200
            4   O2x O    14.5600  -12.1800
            5   C1y C    13.4400  -13.0200
            6   R   R    17.0100  -12.6000
            7   C1b C    12.1100  -12.6000
            8   O2b O    13.0200  -15.4700
            9   P1b P    13.0200  -16.8700
            10  O2b O    13.0200  -18.2700
            11  O1c O    11.6200  -16.8700
            12  O1c O    14.4200  -16.8700
            13  O1a O    11.0600  -13.5100
            14  C1b C    15.8200  -18.2700
            15  C1y C    17.5700  -20.0200
            16  C1x C    18.9700  -20.0200
            17  C1y C    19.3900  -18.6900
            18  O2x O    18.2700  -17.8500
            19  C1y C    17.1500  -18.6900
            20  R   R    20.7200  -18.2700
            21  O2b O    16.7300  -21.1400
            22  P1b P    16.7300  -22.5400
            23  O2b O    16.7300  -23.9400
            24  O1c O    15.3300  -22.5400
            25  O1c O    18.1300  -22.5400
            26  C1b C    19.5300  -23.9400
            27  C1y C    21.2800  -25.6900
            28  C1x C    22.6800  -25.6900
            29  C1y C    23.1000  -24.3600
            30  O2x O    21.9800  -23.5200
            31  C1y C    20.8600  -24.3600
            32  R   R    24.4300  -23.9400
            33  O1a O    20.4400  -26.8100
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Up
            7     5   7 1 #Up
            8     1   8 1 #Down
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 2
            13    7  13 1
            14   10  14 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   15  19 1
            20   17  20 1 #Up
            21   19  14 1 #Up
            22   15  21 1 #Down
            23   21  22 1
            24   22  23 1
            25   22  24 1
            26   22  25 2
            27   23  26 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   27  31 1
            33   29  32 1 #Up
            34   31  26 1 #Up
            35   27  33 1 #Down
BRACKET     1    14.7000  -19.1800   14.7000  -17.5700
            1    17.9900  -23.3800   17.9900  -24.9900
            1  n
  ORIGINAL  1   14  15  16  17  18  19  20  21  22  23  24  25
  REPEAT    1
///
ENTRY       C00930                      Compound
NAME        Oligosaccharide
FORMULA     (C12H20O11)n
DBLINKS     PubChem: 4183
            ChEBI: 50699
ATOM        25
            1   C1y C    16.3100  -18.5500
            2   C1y C    16.3100  -19.9500
            3   C1y C    17.5224  -20.6500
            4   C1y C    18.7349  -19.9500
            5   C1y C    18.7349  -18.5500
            6   O2x O    17.5224  -17.8500
            7   C1b C    15.0976  -17.8500
            8   O1a O    17.5224  -22.0498
            9   O1a O    15.0976  -20.6500
            10  O1a O    19.9660  -20.6610
            11  O2a O    19.9660  -17.8390
            12  C1y C    21.1784  -17.1390
            13  C1y C    22.4192  -17.8555
            14  C1y C    23.6317  -17.1556
            15  C1y C    23.6319  -15.7556
            16  O2x O    22.3911  -15.0391
            17  C1y C    21.1786  -15.7390
            18  C1b C    19.9946  -15.0551
            19  O1a O    22.4190  -19.2499
            20  O1a O    24.8678  -15.0420
            21  O1a O    24.8626  -17.8668
            22  Z   *    27.6678  -15.0420
            23  Z   *    12.2976  -20.6500
            24  O1a O    18.8034  -15.7427
            25  O1a O    13.9021  -18.5404
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1 #Down
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   17  18 1 #Up
            20   13  19 1 #Up
            21   15  20 1 #Down
            22   14  21 1 #Down
            23   20  22 1
            24    9  23 1
            25   18  24 1
            26    7  25 1
BRACKET     1    14.0700  -21.3500   14.0700  -19.5300
            1    25.5500  -14.2100   25.5500  -16.0300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  24  25
  REPEAT    1
///
ENTRY       C00931                      Compound
NAME        Porphobilinogen
FORMULA     C10H14N2O4
MASS        226.0954
COMMENT     Porphyrin [CPD:C05113] precursor
REACTION    R00036 R00084
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.61        4.2.1.24
DBLINKS     CAS: 487-90-1
            PubChem: 4184
            ChEBI: 17381
            KNApSAcK: C00007339
            PDB-CCD: PBG
            3DMET: B00202
            NIKKAJI: J6.026G
ATOM        16
            1   C8y C    26.0841  -18.6455
            2   C8y C    27.3697  -18.0912
            3   C8y C    25.1719  -17.5904
            4   C8x C    27.2288  -16.7036
            5   C1b C    28.5202  -18.8148
            6   N4x N    25.8955  -16.4399
            7   C1b C    29.7504  -18.1320
            8   C6a C    30.9375  -18.7636
            9   O6a O    32.1034  -18.1085
            10  O6a O    30.9498  -20.2066
            11  C1b C    23.8055  -17.6938
            12  N1a N    23.0218  -16.5462
            13  C1b C    25.7785  -19.9802
            14  C6a C    24.4325  -20.3946
            15  O6a O    23.3930  -19.4294
            16  O6a O    24.1254  -21.7365
BOND        16
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    4   6 1
            11    3  11 1
            12   11  12 1
            13    1  13 1
            14   13  14 1
            15   14  15 2
            16   14  16 1
///
ENTRY       C00933                      Compound
NAME        Sinapine;
            Sinapoylcholine
FORMULA     C16H24NO5
MASS        310.1654
REMARK
REACTION    R02381 R03075
PATHWAY     ko00940  Phenylpropanoid biosynthesis
ENZYME      2.3.1.91        3.1.1.49
DBLINKS     CAS: 18696-26-9
            PubChem: 4185
            ChEBI: 16353
            KNApSAcK: C00002777
            3DMET: B00203
            NIKKAJI: J7.403I
ATOM        22
            1   C8y C    36.9743  -17.6149
            2   C8x C    36.9743  -19.0187
            3   C8y C    38.1900  -19.7206
            4   C8y C    39.4058  -19.0187
            5   C8y C    39.4058  -17.6149
            6   C8x C    38.1900  -16.9130
            7   O2a O    40.6402  -16.9020
            8   C1a C    40.6402  -15.4982
            9   O1a O    40.6402  -19.7316
            10  O2a O    38.1900  -21.1242
            11  C1a C    36.9574  -21.8359
            12  C2b C    35.7586  -16.9130
            13  C2b C    34.5598  -17.6053
            14  C7a C    33.3692  -16.9179
            15  O7a O    32.1748  -17.6078
            16  O6a O    33.3690  -15.5094
            17  C1b C    30.9820  -16.9192
            18  C1b C    29.7887  -17.6085
            19  N1d N    28.5954  -16.9195 #+
            20  C1a C    27.4006  -17.6098
            21  C1a C    28.5954  -15.5195
            22  C1a C    28.9578  -18.2718
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     4   9 1
            10    3  10 1
            11   10  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   19  21 1
            22   19  22 1
///
ENTRY       C00934                      Compound
NAME        Sugar phosphate
COMMENT     generic compound in reaction hierarchy
REACTION    R00804 R03076
ENZYME      2.7.1.69        3.1.3.23
DBLINKS     PubChem: 4186
///
ENTRY       C00935                      Compound
NAME        UDP-L-arabinose;
            UDP-L-arabinopyranose
FORMULA     C14H22N2O16P2
MASS        536.0445
REMARK      Same as: G11111
REACTION    R01473 R02636 R03077 R03078 R03079 R04335 R09009
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.2.34        2.7.7.64        4.1.1.67        5.1.3.5
            5.4.99.-
DBLINKS     PubChem: 4187
            ChEBI: 17983
            3DMET: B04751
            NIKKAJI: J1.270.526C
ATOM        34
            1   C1y C    31.8719  -28.1554
            2   N4y N    33.0820  -26.0744
            3   O2x O    30.7454  -27.3375
            4   C1y C    31.4629  -29.4393
            5   C8y C    31.8990  -25.3632
            6   C8x C    34.2840  -25.3632
            7   C1y C    29.6567  -28.1302
            8   C1y C    30.0974  -29.4393
            9   O1a O    32.2747  -30.5469
            10  N4x N    31.8990  -23.9788
            11  O5x O    30.8499  -25.9728
            12  C8x C    34.2840  -23.9788
            13  C1b C    28.3541  -27.7151
            14  O1a O    29.2980  -30.5469
            15  C8y C    33.0882  -23.2992
            16  O2b O    28.0583  -26.3747
            17  O5x O    33.0820  -22.2080
            18  P1b P    26.6864  -26.3747
            19  O2c O    25.3209  -26.3747
            20  O1c O    26.6227  -24.8622
            21  O1c O    26.6864  -27.7400
            22  P1b P    23.9490  -26.3747
            23  O2b O    22.5456  -26.3872
            24  O1c O    23.9490  -24.8622
            25  O1c O    23.9490  -27.7400
            26  C1y C    21.2115  -26.3682
            27  C1y C    20.5255  -27.5639
            28  O2x O    20.5319  -25.1663
            29  C1y C    19.1600  -27.5701
            30  O1a O    21.2115  -28.7471
            31  C1x C    19.1411  -25.1789
            32  C1y C    18.4553  -26.3808
            33  O1a O    18.4103  -28.8299
            34  O1a O    17.0896  -26.3872
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   32  34 1 #Up
            34    7   8 1
            35   12  15 1
            36   31  32 1
///
ENTRY       C00936                      Compound
NAME        alpha-D-Mannose
FORMULA     C6H12O6
MASS        180.0634
DBLINKS     CAS: 3458-28-4
            PubChem: 4188
            ChEBI: 28729
            KNApSAcK: C00001126
            PDB-CCD: MAN
            NIKKAJI: J82.111J
ATOM        12
            1   C1y C    26.8698  -17.1689
            2   C1y C    26.8698  -18.5667
            3   O2x O    28.0755  -16.4642
            4   C1b C    25.6641  -16.4642
            5   C1y C    28.0755  -19.2714
            6   O1a O    25.6641  -19.2714
            7   C1y C    29.2928  -17.1689
            8   O1a O    24.5982  -17.3786
            9   C1y C    29.2928  -18.5667
            10  O1a O    28.0812  -20.6693
            11  O1a O    30.5042  -16.4642
            12  O1a O    30.5042  -19.2714
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1 #Up
            12    7   9 1
///
ENTRY       C00937                      Compound
NAME        (R)-Lactaldehyde;
            D-Lactaldehyde;
            D-2-Hydroxypropionaldehyde
FORMULA     C3H6O2
MASS        74.0368
REACTION    R01735 R02527 R03080 R03081 R03082
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00620  Pyruvate metabolism
ENZYME      1.1.1.77        1.1.1.78        1.1.1.79        1.2.1.23
            4.1.2.18
DBLINKS     PubChem: 4189
            ChEBI: 17167
            3DMET: B00204
            NIKKAJI: J2.583F
ATOM        5
            1   C1c C    22.1653  -16.3883
            2   C4a C    23.3328  -15.7149
            3   C1a C    21.0039  -15.7149
            4   O1a O    22.1653  -17.9575
            5   O4a O    23.3328  -14.3745
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2
///
ENTRY       C00938                      Compound
NAME        1,3-beta-D-Xylan
FORMULA     (C5H8O5)n
DBLINKS     PubChem: 4190
ATOM        12
            1   C1x C    14.9800  -17.9900
            2   C1y C    14.9800  -19.3900
            3   C1y C    16.1924  -20.0900
            4   C1y C    17.4049  -19.3900
            5   C1y C    17.4049  -17.9900
            6   O2x O    16.1924  -17.2900
            7   O1a O    18.6360  -17.2790
            8   O1a O    16.1924  -21.4898
            9   O1a O    13.7676  -20.0900
            10  O1a O    18.6360  -20.1010
            11  Z   *    21.9960  -17.2790
            12  Z   *    11.9924  -21.4898
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    7  11 1
            12    8  12 1
BRACKET     1    14.3500  -22.3300   14.3500  -20.7900
            1    20.1600  -16.5900   20.1600  -18.1300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10
  REPEAT    1
///
ENTRY       C00939                      Compound
NAME        2-Aminoadenosine
FORMULA     C10H14N6O4
MASS        282.1077
DBLINKS     CAS: 2096-10-8
            PubChem: 4191
            NIKKAJI: J616.886H
ATOM        20
            1   C8y C    23.1323  -15.2921
            2   N4y N    24.4132  -15.6986
            3   C8y C    23.1323  -13.9373
            4   N5x N    21.9560  -15.9758
            5   C1y C    23.5449  -18.1128
            6   C8x C    25.2016  -14.6209
            7   N5x N    24.4195  -13.5247
            8   C8y C    21.9560  -13.2659
            9   C8y C    20.7919  -15.2921
            10  O2x O    22.4549  -17.3307
            11  C1y C    23.1323  -19.3939
            12  N5x N    20.7919  -13.9373
            13  N1a N    21.9498  -11.9296
            14  N1a N    19.6342  -15.9572
            15  C1y C    21.3770  -18.1128
            16  C1y C    21.7835  -19.3939
            17  O1a O    23.9206  -20.4778
            18  C1b C    20.1084  -17.6941
            19  O1a O    20.9952  -20.4716
            20  O1a O    19.1045  -18.5871
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   15  18 1 #Up
            18   16  19 1 #Down
            19   18  20 1
            20    6   7 2
            21    9  12 1
            22   15  16 1
///
ENTRY       C00940                      Compound
NAME        2-Oxoglutaramate;
            2-Oxoglutaramic acid;
            alpha-Ketoglutaramate;
            2-Ketoglutaramate
FORMULA     C5H7NO4
MASS        145.0375
REACTION    R00269 R00576 R01375 R02781 R08890 R08891 R08897 R08903
PATHWAY     ko00250  Alanine, aspartate and glutamate metabolism
ENZYME      2.6.1.15        2.6.1.50        2.6.1.64        2.6.1.-
            3.5.1.3
DBLINKS     CAS: 18465-19-5
            PubChem: 4192
            ChEBI: 30882
            3DMET: B00205
            NIKKAJI: J39.559E
ATOM        10
            1   O6a O    11.6900  -20.3000
            2   C6a C    12.9024  -19.6000
            3   C5a C    14.1149  -20.3000
            4   C1b C    15.3273  -19.6000
            5   C1b C    16.5397  -20.3000
            6   C5a C    17.7522  -19.6000
            7   N1a N    18.9646  -20.3000
            8   O6a O    12.9024  -18.2002
            9   O5a O    17.7522  -18.2003
            10  O5a O    14.1149  -21.6998
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     6   9 2
            9     3  10 2
///
ENTRY       C00941                      Compound
NAME        3',5'-Cyclic CMP;
            Cytidine 3',5'-cyclic monophosphate
FORMULA     C9H12N3O7P
MASS        305.0413
REMARK
REACTION    R00574
ENZYME      4.6.1.6
DBLINKS     CAS: 3616-08-8
            PubChem: 4193
            ChEBI: 17065
            PDB-CCD: CC7
            3DMET: B01353
            NIKKAJI: J413.990I
ATOM        20
            1   C1y C    27.5808  -15.9473
            2   N4y N    28.9141  -15.5145
            3   C1y C    27.1597  -17.2047
            4   O2x O    26.4522  -15.1054
            5   C8y C    29.9668  -16.4503
            6   C8x C    29.2065  -14.1404
            7   C1y C    25.7797  -17.2047
            8   O1a O    27.8146  -18.3451
            9   C1y C    25.3471  -15.8947
            10  N5x N    31.3061  -16.0058
            11  O5x O    29.6861  -17.8188
            12  C8x C    30.5341  -13.6960
            13  O2x O    24.7855  -18.1929
            14  C1x C    24.0136  -15.4620
            15  C8y C    31.5925  -14.6316
            16  P1b P    23.2652  -17.7661
            17  O2x O    22.9028  -16.3976
            18  N1a N    32.9258  -14.1990
            19  O1c O    23.2535  -19.1638
            20  O1c O    21.6930  -17.3385
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Down
            13    9  14 1 #Up
            14   10  15 2
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20    7   9 1
            21   12  15 1
            22   16  17 1
///
ENTRY       C00942                      Compound
NAME        3',5'-Cyclic GMP;
            Guanosine 3',5'-cyclic monophosphate;
            Guanosine 3',5'-cyclic phosphate;
            Cyclic GMP;
            cGMP
FORMULA     C10H12N5O7P
MASS        345.0474
REMARK
REACTION    R00434 R01234
PATHWAY     ko00230  Purine metabolism
            ko04270  Vascular smooth muscle contraction
            ko04540  Gap junction
            ko04730  Long-term depression
            ko04740  Olfactory transduction
            ko04742  Taste transduction
            ko04744  Phototransduction
            ko04970  Salivary secretion
ENZYME      3.1.4.17        3.1.4.35        4.6.1.1         4.6.1.2
DBLINKS     CAS: 7665-99-8
            PubChem: 4194
            ChEBI: 16356
            KNApSAcK: C00019673
            PDB-CCD: 35G PCG
            3DMET: B01354
            NIKKAJI: J8.958C
ATOM        23
            1   C8y C    27.8412  -15.1391
            2   N4y N    26.7833  -14.4067
            3   C8y C    29.0676  -14.2382
            4   N5x N    27.9748  -16.5514
            5   C1y C    25.4987  -14.8193
            6   C8x C    27.2541  -13.0174
            7   N5x N    28.6956  -13.0233
            8   C8y C    30.3173  -14.7904
            9   C8y C    29.2943  -17.1385
            10  C1y C    25.0745  -16.0631
            11  O2x O    24.3712  -13.9765
            12  N4x N    30.4742  -16.2666
            13  O5x O    31.4157  -13.9707
            14  N1a N    29.4512  -18.6031
            15  C1y C    23.7027  -16.0631
            16  O1a O    25.7254  -17.1967
            17  C1y C    23.2728  -14.7612
            18  O2x O    22.7147  -17.0455
            19  C1x C    21.9476  -14.3312
            20  P1b P    21.2035  -16.6212
            21  O2x O    20.9130  -15.2611
            22  O1c O    21.1919  -18.0103
            23  O1c O    19.9016  -16.1329
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Down
            16   11  17 1
            17   15  18 1 #Down
            18   17  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23    6   7 2
            24    9  12 1
            25   15  17 1
            26   20  21 1
///
ENTRY       C00943                      Compound
NAME        3',5'-Cyclic IMP;
            Inosine 3',5'-cyclic monophosphate
FORMULA     C10H11N4O7P
MASS        330.0365
REMARK
DBLINKS     PubChem: 4195
            ChEBI: 27541
            3DMET: B01355
            NIKKAJI: J216.188E
ATOM        22
            1   N4y N    26.7319  -14.6961
            2   C1y C    25.4512  -15.1095
            3   C8y C    27.7973  -15.4296
            4   C8x C    27.2093  -13.3048
            5   C1y C    25.0262  -16.3553
            6   O2x O    24.3160  -14.2595
            7   C8y C    29.0255  -14.5273
            8   N5x N    27.9312  -16.8444
            9   N5x N    28.6531  -13.3107
            10  C1y C    23.6464  -16.3553
            11  O1a O    25.6782  -17.4905
            12  C1y C    23.2215  -15.0513
            13  C8y C    30.2715  -15.0746
            14  C8x C    29.2469  -17.4322
            15  O2x O    22.6627  -17.3333
            16  C1x C    21.8942  -14.6147
            17  N4x N    30.4344  -16.5532
            18  O5x O    31.3717  -14.2538
            19  P1b P    21.1490  -16.9084
            20  O2x O    20.8579  -15.5461
            21  O1c O    21.1373  -18.3056
            22  O1c O    19.9323  -16.2098
BOND        25
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 1
            17   13  18 2
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 2
            22    7   9 1
            23   10  12 1
            24   14  17 1
            25   19  20 1
///
ENTRY       C00944                      Compound
NAME        3-Dehydroquinate;
            3-Dehydroquinic acid;
            5-Dehydroquinate;
            5-Dehydroquinic acid
FORMULA     C7H10O6
MASS        190.0477
COMMENT     formerly called "5-Dehydroquinate" on old nomenclature system of
            numbering
REACTION    R01872 R01873 R03083 R03084 R06846 R08569
PATHWAY     ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.24        1.1.1.282       1.1.99.25       1.4.1.-
            4.2.1.10        4.2.3.4
DBLINKS     PubChem: 4196
            ChEBI: 17947 32364
            KNApSAcK: C00019664
            PDB-CCD: DQA
            3DMET: B01356
            NIKKAJI: J93.942K
ATOM        13
            1   C1z C    22.7778  -17.0108
            2   C6a C    24.0782  -17.4380
            3   C1x C    21.5779  -17.7144
            4   C1x C    22.7778  -15.6352
            5   O1a O    22.7339  -18.8148
            6   O6a O    24.9147  -18.9161
            7   O6a O    25.0896  -16.5210
            8   C1y C    20.3969  -17.0172
            9   C5x C    21.5717  -14.9566
            10  C1y C    20.3969  -15.6352
            11  O1a O    19.2096  -17.8293
            12  O5x O    21.5717  -13.8671
            13  O1a O    19.2096  -14.9504
BOND        13
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 2
            12   10  13 1 #Down
            13    9  10 1
///
ENTRY       C00946                      Compound
NAME        Adenosine 2'-phosphate;
            2'-Adenylic acid;
            Adenosine-2'-monophosphate;
            AMP 2'-phosphate
FORMULA     C10H14N5O7P
MASS        347.0631
DBLINKS     CAS: 130-49-4
            PubChem: 4197
            ChEBI: 28223
            PDB-CCD: 2AM
            NIKKAJI: J10.017J
ATOM        23
            1   C1y C    28.0817  -17.2710
            2   N4y N    28.7937  -15.2423
            3   C1y C    27.8160  -18.5911
            4   O2x O    26.9055  -16.5255
            5   C8y C    27.5167  -14.8634
            6   C8x C    29.5392  -14.1486
            7   C1y C    26.3190  -18.5911
            8   O2b O    28.5616  -20.1859
            9   C1y C    25.8667  -17.3506
            10  C8y C    27.4923  -13.5374
            11  N5x N    26.3679  -15.5601
            12  N5x N    28.7450  -13.1096
            13  O1a O    25.4879  -19.8131
            14  P1b P    29.8876  -20.1797
            15  C1b C    24.5835  -16.9962
            16  C8y C    26.3190  -12.8837
            17  C8x C    25.1579  -14.8757
            18  O1c O    31.2197  -20.1797
            19  O1c O    29.8876  -18.8537
            20  O1c O    29.8876  -21.5118
            21  O1a O    23.6364  -17.9187
            22  N5x N    25.1001  -13.5741
            23  N1a N    26.3372  -11.4109
BOND        25
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 2
            17   14  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23    7   9 1
            24   10  12 1
            25   17  22 1
///
ENTRY       C00948                      Compound
NAME        Collagen type IX
DBLINKS     PubChem: 4199
///
ENTRY       C00949                      Compound
NAME        Cytochrome c-552
DBLINKS     CAS: 9048-78-6
            PubChem: 4200
///
ENTRY       C00950                      Compound
NAME        Dithioerythritol;
            erythro-1,4-Dimercapto-2,3-butanediol;
            DTE
FORMULA     C4H10O2S2
MASS        154.0122
REACTION    R05072
ENZYME      2.8.1.5
DBLINKS     CAS: 6892-68-8
            PubChem: 4201
            ChEBI: 17456
            PDB-CCD: DTU
            NIKKAJI: J136.609B
ATOM        8
            1   C1c C    27.0213  -16.9918
            2   C1c C    28.1330  -16.2955
            3   C1b C    25.8576  -16.3775
            4   O1a O    26.9907  -18.5409
            5   C1b C    29.2915  -16.9071
            6   O1a O    28.0811  -14.6093
            7   S1a S    24.7484  -17.0823
            8   S1a S    30.4030  -16.2105
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
///
ENTRY       C00951                      Compound
NAME        Estradiol;
            Estradiol-17beta;
            beta-Estradiol
FORMULA     C18H24O2
MASS        272.1776
REMARK      Same as: D00105
REACTION    R00535 R02352 R02353 R03086 R03087 R03088 R03089 R03090
            R03091
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
            ko05200  Pathways in cancer
            ko05215  Prostate cancer
            map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
ENZYME      1.1.1.51        1.1.1.62        1.14.14.1       1.14.99.11
            2.4.1.17        2.8.2.15
DBLINKS     CAS: 50-28-2
            PubChem: 4202
            ChEBI: 16469
            LipidBank: SST0013 SST0064
            PDB-CCD: EST
            3DMET: B01357
            NIKKAJI: J4.100I
ATOM        20
            1   C1y C    29.8071  -16.8405
            2   C1y C    28.6258  -17.5189
            3   C1z C    29.8129  -15.4839
            4   C1x C    32.2219  -16.8697
            5   C1y C    27.4504  -16.8229
            6   C1x C    28.6258  -18.8813
            7   C1x C    28.6492  -14.7938
            8   C1y C    30.9999  -14.8172
            9   C1a C    29.8071  -14.1213
            10  C1x C    32.1696  -15.5130
            11  C8y C    26.2635  -17.5072
            12  C1x C    27.4621  -15.4662
            13  C1x C    27.4387  -19.5538
            14  O1a O    30.9942  -13.4489
            15  C8y C    26.2577  -18.8696
            16  C8x C    25.0823  -16.8229
            17  C8x C    25.0823  -19.5479
            18  C8x C    23.9069  -17.5072
            19  C8y C    23.9710  -18.8696
            20  O1a O    22.7139  -19.5479
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
///
ENTRY       C00952            Peptide   Compound
NAME        Fibrinopeptide A
SEQUENCE    Ala Asp Ser Gly Glu Gly Asp Phe Leu Ala Glu Gly Gly Gly Val Arg
  ORGANISM  Human [HSA:2243]
REMARK
COMMENT     peptide
DBLINKS     CAS: 25422-31-5
            PubChem: 4203
            NIKKAJI: J394.093D
///
ENTRY       C00953                      Compound
NAME        Immunoglobulin A
DBLINKS     PubChem: 4204
///
ENTRY       C00954                      Compound
NAME        Indole-3-acetate;
            Indole-3-acetic acid;
            (Indol-3-yl)acetate;
            Indoleacetate;
            Indoleacetic acid;
            IAA
FORMULA     C10H9NO2
MASS        175.0633
COMMENT     auxin
REACTION    R02678 R02681 R03092 R03093 R03094 R03095 R03096 R03097
            R08609
PATHWAY     ko00380  Tryptophan metabolism
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
ENZYME      1.2.1.3         1.2.3.7         1.13.11.-       2.4.1.121
            2.5.1.-         3.5.1.4         3.5.5.1         6.3.2.20
DBLINKS     CAS: 87-51-4
            PubChem: 4205
            ChEBI: 16411
            KNApSAcK: C00000100
            PDB-CCD: IAC
            3DMET: B00206
            NIKKAJI: J5.156J
ATOM        13
            1   C8x C    17.2200  -18.5500
            2   C8x C    17.2200  -19.9500
            3   C8x C    18.4324  -20.6500
            4   C8y C    19.6449  -19.9500
            5   C8y C    19.6449  -18.5500
            6   C8x C    18.4324  -17.8500
            7   N4x N    20.9764  -20.3826
            8   C8x C    21.7993  -19.2500
            9   C8y C    20.9764  -18.1174
            10  C1b C    21.4076  -16.7906
            11  C6a C    22.7869  -16.4974
            12  O6a O    23.7495  -17.5669
            13  O6a O    23.2163  -15.1773
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 1
///
ENTRY       C00955                      Compound
NAME        Indole-3-ethanol;
            Tryptophol
FORMULA     C10H11NO
MASS        161.0841
REACTION    R02679 R02680
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.1.1.190       1.1.1.191
DBLINKS     CAS: 526-55-6
            PubChem: 4206
            ChEBI: 17890
            KNApSAcK: C00000114
            3DMET: B00207
            NIKKAJI: J6.661C
ATOM        12
            1   C8x C    17.5000  -16.8000
            2   C8x C    17.5000  -18.2000
            3   C8x C    18.7124  -18.9000
            4   C8y C    19.9249  -18.2000
            5   C8y C    19.9249  -16.8000
            6   C8x C    18.7124  -16.1000
            7   N4x N    21.2564  -18.6326
            8   C8x C    22.0793  -17.5000
            9   C8y C    21.2564  -16.3674
            10  C1b C    21.6875  -15.0406
            11  C1b C    23.0669  -14.7474
            12  O1a O    24.0295  -15.8169
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 1
///
ENTRY       C00956                      Compound
NAME        L-2-Aminoadipate;
            L-alpha-Aminoadipate;
            L-alpha-Aminoadipic acid;
            L-2-Aminoadipic acid;
            L-2-Aminohexanedioate
FORMULA     C6H11NO4
MASS        161.0688
REACTION    R01939 R03098 R03102 R03103 R04868 R04870 R06361 R06841
PATHWAY     ko00300  Lysine biosynthesis
            ko00310  Lysine degradation
            ko00311  Penicillin and cephalosporin biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.31        2.3.1.164       2.6.1.39        6.3.2.26
DBLINKS     CAS: 542-32-5
            PubChem: 4207
            ChEBI: 37023
            KNApSAcK: C00007393
            PDB-CCD: UN1
            3DMET: B01358
            NIKKAJI: J38.125J
ATOM        11
            1   C1b C    20.9272  -17.6019
            2   C1c C    19.7164  -16.8999
            3   C1b C    22.1443  -16.8999
            4   C6a C    19.7164  -15.5025
            5   N1a N    18.5058  -17.6019
            6   C1b C    23.3551  -17.6019
            7   O6a O    20.9272  -14.8005
            8   O6a O    18.5058  -14.8005
            9   C6a C    24.5659  -16.8999
            10  O6a O    25.7767  -17.6085
            11  O6a O    24.5659  -15.6425
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       C00957                      Compound
NAME        Mercaptopyruvate;
            3-Mercaptopyruvic acid;
            3-Mercaptopyruvate
FORMULA     C3H4O3S
MASS        119.9881
REACTION    R00895 R00896 R03104 R03105 R03106
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.27        2.6.1.1         2.6.1.3         2.8.1.2
DBLINKS     CAS: 2464-23-5
            PubChem: 4208
            ChEBI: 16208
            KNApSAcK: C00007464
            3DMET: B00208
            NIKKAJI: J72.997C
ATOM        7
            1   C5a C    27.4614  -15.9879
            2   C6a C    28.6317  -16.6665
            3   C1b C    26.2912  -16.6665
            4   O5a O    27.4614  -14.6373
            5   O6a O    28.6317  -18.2943
            6   O6a O    29.8081  -15.9879
            7   S1a S    25.1148  -15.9879
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
///
ENTRY       C00958                      Compound
NAME        Plasmenylcholine;
            Choline plasmalogen;
            1-Alkenyl-2-acylglycerophosphocholine;
            2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphocholine
FORMULA     C11H21NO7PR2
REMARK
REACTION    R03107 R03109 R03110 R07386
PATHWAY     ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.25        2.3.1.104       2.6.-.-         2.7.8.22
            3.1.1.4
DBLINKS     PubChem: 4209
            ChEBI: 17810
ATOM        22
            1   C1c C    23.1144  -16.3156
            2   C1b C    23.1261  -18.1145
            3   C1b C    23.1261  -14.6218
            4   O7a O    21.5900  -16.3449
            5   O2b O    24.4286  -18.1145
            6   O2a O    24.4286  -14.6218
            7   C7a C    20.2758  -16.3449
            8   P1b P    25.7252  -18.1145
            9   C2b C    25.1119  -13.4478
            10  O6a O    20.2700  -15.0364
            11  R   R    18.9734  -16.3449
            12  O2b O    27.0392  -18.1145
            13  O1c O    25.7893  -19.4228
            14  O1c O    25.7309  -16.8179
            15  C2b C    26.4669  -13.4478
            16  C1b C    28.1607  -17.4661
            17  R   R    27.1444  -12.2739
            18  C1b C    29.2938  -18.1145
            19  N1d N    30.4268  -17.4661 #+
            20  C1a C    32.2783  -18.0036
            21  C1a C    30.4327  -16.0994
            22  C1a C    30.7832  -18.7861
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 1
///
ENTRY       C00959                      Compound
NAME        Prostaglandin B1;
            PGB1
FORMULA     C20H32O4
MASS        336.2301
REMARK
DBLINKS     CAS: 13345-51-2
            PubChem: 4210
            ChEBI: 27624
            LipidBank: XPR1100
            3DMET: B01359
            NIKKAJI: J16.061J
ATOM        24
            1   C2y C    21.8107  -15.2475
            2   C2y C    21.8107  -16.6380
            3   C5x C    20.4612  -14.8561
            4   C1b C    22.9792  -14.5232
            5   C1x C    20.4903  -17.0880
            6   C2b C    23.0317  -17.3157
            7   C1x C    19.6725  -15.9779
            8   O5x O    20.0114  -13.5475
            9   C1b C    24.2060  -15.2009
            10  C2b C    24.2353  -16.6088
            11  C1b C    25.4096  -14.4588
            12  C1c C    25.4797  -17.2865
            13  C1b C    26.6481  -15.1365
            14  C1b C    26.6891  -16.5504
            15  O1a O    25.5148  -18.6594
            16  C1b C    27.8575  -14.3771
            17  C1b C    27.9567  -17.2281
            18  C1b C    29.1193  -15.0489
            19  C1b C    29.1661  -16.4335
            20  C6a C    30.2936  -14.3245
            21  C1b C    30.3871  -17.1462
            22  O6a O    31.5089  -14.9730
            23  O6a O    30.2470  -12.9399
            24  C1a C    31.5614  -16.4277
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24    5   7 1
///
ENTRY       C00960                      Compound
NAME        RNA 5'-phosphate
FORMULA     C10H18O13P2R2(C5H8O6PR)n
DBLINKS     PubChem: 4211
ATOM        40
            1   C1y C    23.1000  -12.9500
            2   C1y C    24.5000  -12.9500
            3   C1y C    24.9200  -11.6200
            4   O2x O    23.8000  -10.7800
            5   C1y C    22.6800  -11.6200
            6   C1b C    21.3500  -11.2000
            7   R   R    26.2500  -11.2000
            8   O2b O    19.9500  -11.2000
            9   P1b P    18.5500  -11.2000
            10  O1c O    17.1500  -11.2000
            11  O1c O    18.5500   -9.8000
            12  O1c O    18.5500  -12.6000
            13  O1a O    25.3400  -14.0700
            14  O2b O    23.1000  -14.3500
            15  C1y C    28.7000  -17.5000
            16  C1y C    30.1000  -17.5000
            17  C1y C    30.5200  -16.1700
            18  O2x O    29.4000  -15.3300
            19  C1y C    28.2800  -16.1700
            20  C1b C    26.9500  -15.7500
            21  R   R    31.8500  -15.7500
            22  O2b O    25.5500  -15.7500
            23  P1b P    23.1000  -15.7500
            24  O1c O    21.7000  -15.7500
            25  O1c O    23.1000  -17.1500
            26  O1a O    30.9400  -18.6200
            27  O2b O    28.7000  -18.9000
            28  C1y C    34.6500  -22.0500
            29  C1y C    36.0500  -22.0500
            30  C1y C    36.4700  -20.7200
            31  O2x O    35.3500  -19.8800
            32  C1y C    34.2300  -20.7200
            33  C1b C    32.9000  -20.3000
            34  R   R    37.8000  -20.3000
            35  O2b O    31.5000  -20.3000
            36  P1b P    28.7000  -20.3000
            37  O1c O    27.3000  -20.3000
            38  O1c O    28.7000  -21.7000
            39  O1a O    36.8900  -23.1700
            40  O1a O    33.8224  -23.1792
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Up
            8     6   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 1
            12    9  12 2
            13    2  13 1 #Down
            14    1  14 1 #Down
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   15  19 1
            20   19  20 1 #Up
            21   17  21 1 #Up
            22   20  22 1
            23   22  23 1
            24   23  24 2
            25   23  14 1
            26   23  25 1
            27   16  26 1 #Down
            28   15  27 1 #Down
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   28  32 1
            34   32  33 1 #Up
            35   30  34 1 #Up
            36   33  35 1
            37   35  36 1
            38   36  37 2
            39   36  27 1
            40   36  38 1
            41   29  39 1 #Down
            42   28  40 1 #Down
BRACKET     1    24.7800  -16.7300   24.7800  -14.9800
            1    29.8900  -19.3200   29.8900  -21.0700
            1  n
  ORIGINAL  1   15  16  17  18  19  20  21  22  26  27  36  37  38
  REPEAT    1
///
ENTRY       C00961                      Compound
NAME        Sterigmatocystin
FORMULA     C18H12O6
MASS        324.0634
REMARK
COMMENT     Source: Aspergillus versicolor [TAX:46472]
            mycotoxin
REACTION    R03111 R03112
ENZYME      2.1.1.109       2.1.1.110
DBLINKS     CAS: 10048-13-2
            PubChem: 4212
            ChEBI: 18227
            LIPIDMAPS: LMPK10000001
            KNApSAcK: C00000563
            3DMET: B01360
            NIKKAJI: J9.276B
ATOM        24
            1   C8y C    27.9811  -16.6377
            2   C8y C    26.8493  -17.3856
            3   C8y C    29.1372  -17.2853
            4   O2x O    27.9897  -15.3906
            5   C8y C    26.8613  -18.6290
            6   C1y C    24.5672  -17.3398
            7   C8y C    29.0915  -18.6169
            8   C8y C    30.2874  -16.6013
            9   C8y C    29.1070  -14.6158
            10  O2x O    25.7295  -19.3069
            11  C8x C    28.0175  -19.2829
            12  C1y C    24.5793  -18.6533
            13  C2x C    22.2973  -17.3579
            14  O2a O    30.3054  -19.2587
            15  C8y C    30.2814  -15.2695
            16  O5x O    31.4314  -17.2489
            17  C8x C    29.1130  -13.2841
            18  O2x O    23.4474  -19.3252
            19  C2x C    22.3093  -18.6774
            20  C1a C    31.4435  -18.5929
            21  C8y C    31.4375  -14.5673
            22  C8x C    30.2268  -12.5698
            23  C8x C    31.4193  -13.2176
            24  O1a O    32.5877  -15.2091
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   12  18 1
            18   13  19 2
            19   14  20 1
            20   15  21 1
            21   17  22 2
            22   21  23 2
            23   21  24 1
            24    7  11 2
            25    9  15 2
            26   10  12 1
            27   18  19 1
            28   22  23 1
///
ENTRY       C00962                      Compound
NAME        beta-D-Galactose
FORMULA     C6H12O6
MASS        180.0634
DBLINKS     CAS: 7296-64-2
            PubChem: 4213
            ChEBI: 27667
            PDB-CCD: GAL
ATOM        12
            1   C1y C    20.9196  -13.5286
            2   C1y C    20.9196  -14.9268
            3   O2x O    22.1255  -12.8238
            4   C1b C    19.7137  -12.8238
            5   C1y C    22.1255  -15.6317
            6   O1a O    19.7137  -15.6317
            7   C1y C    23.3431  -13.5286
            8   O1a O    18.6475  -13.7326
            9   C1y C    23.3431  -14.9268
            10  O1a O    22.1313  -17.0299
            11  O1a O    24.5548  -12.8238
            12  O1a O    24.5548  -15.6317
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C00963                      Compound
NAME        beta-D-Glucoside
FORMULA     C6H11O6R
PATHWAY     ko02060  Phosphotransferase system (PTS)
DBLINKS     PubChem: 4214
ATOM        13
            1   C1y C    26.2280  -15.0858
            2   O2x O    27.4457  -14.3808
            3   C1y C    26.2280  -16.4843
            4   C1b C    25.0159  -14.3808
            5   C1y C    28.6462  -15.0858
            6   C1y C    27.4457  -17.1836
            7   O1a O    25.0159  -17.1836
            8   O1a O    23.8039  -15.0741
            9   C1y C    28.6462  -16.4843
            10  O2a O    29.8641  -14.3808
            11  O1a O    27.4457  -18.5821
            12  O1a O    29.8641  -17.1836
            13  R   R    31.0761  -15.0858
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1
///
ENTRY       C00964                      Compound
NAME        (-)-trans-Carveol
FORMULA     C10H16O
MASS        152.1201
REMARK
REACTION    R02468 R03114
PATHWAY     ko00902  Monoterpenoid biosynthesis
            ko00903  Limonene and pinene degradation
ENZYME      1.1.1.243       1.14.13.48
DBLINKS     PubChem: 4215
            ChEBI: 15389
            LIPIDMAPS: LMPR0102090005
            KNApSAcK: C00000814
            3DMET: B01361
            NIKKAJI: J9.137E
ATOM        11
            1   C1y C    21.5457  -17.2133
            2   C1x C    22.7694  -16.5021
            3   C1x C    20.3413  -16.5021
            4   C2c C    21.5457  -18.5399
            5   C1y C    22.7694  -15.0927
            6   C2x C    20.3413  -15.0927
            7   C1a C    20.3349  -19.2318
            8   C2a C    22.7502  -19.2383
            9   C2y C    21.5457  -14.3945
            10  O1a O    23.9739  -14.3945
            11  C1a C    21.5457  -13.2142
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1
            11    6   9 2
///
ENTRY       C00965                      Compound
NAME        1,3-beta-D-Glucan;
            1,3-beta-Glucan;
            (1,3-beta-D-Glucosyl)n;
            (1,3-beta-D-Glucosyl)n+1;
            (1,3-beta-D-Glucosyl)n-1
FORMULA     (C6H10O5)n
REMARK      Same as: G10477
REACTION    R00308 R03115 R03116 R03118
PATHWAY     ko00500  Starch and sucrose metabolism
ENZYME      2.4.1.30        2.4.1.34        2.4.1.97        3.2.1.39
            3.2.1.58
DBLINKS     PubChem: 4216
            ChEBI: 37671
ATOM        13
            1   C1y C    18.3400  -19.1800
            2   C1y C    18.3400  -20.5800
            3   C1y C    19.5524  -21.2800
            4   C1y C    20.7649  -20.5800
            5   C1x C    20.7649  -19.1800
            6   O2x O    19.5524  -18.4800
            7   C1b C    17.1276  -18.4800
            8   O1a O    19.5524  -22.6798
            9   O1a O    17.1276  -21.2800
            10  O1a O    21.9960  -21.2910
            11  Z   *    23.5360  -17.9090
            12  Z   *    14.0924  -22.6798
            13  O1a O    15.9321  -19.1704
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11    5  11 1
            12    8  12 1
            13    7  13 1
BRACKET     1    16.8000  -23.3800   16.8000  -22.1200
            1    21.7700  -18.1300   21.7700  -19.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  13
  REPEAT    1
///
ENTRY       C00966                      Compound
NAME        2-Dehydropantoate
FORMULA     C6H10O4
MASS        146.0579
REACTION    R01216 R01226 R02472
PATHWAY     ko00770  Pantothenate and CoA biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.169       2.1.2.11        4.1.2.12
DBLINKS     PubChem: 4217
            ChEBI: 11561 17094
            KNApSAcK: C00007477
            PDB-CCD: KPL
            3DMET: B01362
            NIKKAJI: J934.784D
ATOM        10
            1   C1d C    22.1360  -16.8677
            2   C5a C    22.1360  -15.4707
            3   C1b C    22.1360  -18.2648
            4   C1a C    23.5394  -16.8677
            5   C1a C    20.7389  -16.8806
            6   C6a C    22.1360  -14.0673
            7   O5a O    23.5394  -15.4707
            8   O1a O    23.3527  -18.9600
            9   O6a O    23.3527  -13.3720
            10  O6a O    20.9256  -13.3720
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     6   9 1
            9     6  10 2
///
ENTRY       C00968                      Compound
NAME        3',5'-Cyclic dAMP
FORMULA     C10H12N5O5P
MASS        313.0576
REMARK
DBLINKS     PubChem: 4218
            ChEBI: 28074
            3DMET: B01363
            NIKKAJI: J370.431I
ATOM        21
            1   N4y N    28.5554  -15.3396
            2   C8y C    29.6126  -16.0773
            3   C1y C    27.2715  -15.7579
            4   C8x C    29.0316  -13.9570
            5   C8y C    30.8382  -15.1770
            6   N5x N    29.7462  -17.4890
            7   C1x C    26.8475  -17.0009
            8   O2x O    26.1445  -14.9097
            9   N5x N    30.4665  -13.9629
            10  C8y C    32.0871  -15.7230
            11  C8x C    31.0647  -18.0698
            12  C1y C    25.4766  -17.0009
            13  C1y C    25.0467  -15.6940
            14  N5x N    32.2440  -17.1985
            15  N1a N    33.1850  -14.9039
            16  O2x O    24.4891  -17.9768
            17  C1x C    23.7282  -15.2641
            18  P1b P    22.9787  -17.5528
            19  O2x O    22.6942  -16.1935
            20  O1c O    22.9671  -18.9412
            21  O1c O    21.4846  -17.0657
BOND        24
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1 #Down
            16   13  17 1 #Up
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21    5   9 1
            22   11  14 1
            23   12  13 1
            24   18  19 1
///
ENTRY       C00969                      Compound
NAME        3-Hydroxypropanal
FORMULA     C3H6O2
MASS        74.0368
REACTION    R01047 R03119
PATHWAY     ko00561  Glycerolipid metabolism
ENZYME      1.1.1.202       4.2.1.30
DBLINKS     CAS: 2134-29-4
            PubChem: 4219
            ChEBI: 17871
            3DMET: B00209
            NIKKAJI: J298.720A
ATOM        5
            1   C1b C    22.7143  -17.2210
            2   C1b C    21.4989  -16.5200
            3   C4a C    23.9233  -16.5200
            4   O1a O    20.2899  -17.2210
            5   O4a O    23.9170  -15.1182
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2
///
ENTRY       C00971                      Compound
NAME        4-Pyridoxolactone;
            4-Pyridoxic acid lactone
FORMULA     C8H7NO3
MASS        165.0426
REACTION    R01707 R02992
PATHWAY     ko00750  Vitamin B6 metabolism
ENZYME      1.1.1.107       3.1.1.27
DBLINKS     CAS: 4753-19-9
            PubChem: 4220
            ChEBI: 16871
            3DMET: B00210
            NIKKAJI: J101.559A
ATOM        12
            1   C8y C    27.4375  -16.2335
            2   C8y C    28.6086  -16.9018
            3   C8y C    26.2788  -16.9018
            4   C8x C    28.6086  -18.2506
            5   C8y C    26.2788  -18.2506
            6   O1a O    25.1262  -16.2335
            7   N5x N    27.4375  -18.9310
            8   C1a C    25.1262  -18.9127
            9   C1x C    29.6061  -15.9945
            10  O7x O    29.0515  -14.7655
            11  C7x C    27.7112  -14.9132
            12  O6a O    26.7716  -13.8801
BOND        13
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   7 2
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12    1  11 1
            13   11  12 2
///
ENTRY       C00972                      Compound
NAME        Aromatic oxo acid
FORMULA     C3H3O3R
COMMENT     R=aromatic group
REACTION    R03120 R03121
ENZYME      2.6.1.57        2.6.1.60
DBLINKS     PubChem: 4221
ATOM        7
            1   C6a C    28.5126  -16.5343
            2   C5a C    27.3116  -15.8101
            3   O6a O    28.4921  -17.9337
            4   O6a O    29.7367  -15.8511
            5   O5a O    27.3350  -14.4158
            6   C1b C    26.0848  -16.4882
            7   R   R    24.8857  -15.7657
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     6   7 1
///
ENTRY       C00973                      Compound
NAME        Cyclomaltodextrin
FORMULA     C18H30O15(C6H10O5)n
REMARK      Same as: G10546
REACTION    R03122
PATHWAY     ko00500  Starch and sucrose metabolism
            ko02010  ABC transporters
ENZYME      3.2.1.54
DBLINKS     PubChem: 4222
ATOM        44
            1   C1y C    22.1900  -12.8100
            2   C1y C    23.5900  -12.8100
            3   C1y C    24.2900  -11.6200
            4   C1y C    23.5900  -10.3600
            5   C1y C    22.1900  -10.3600
            6   O2x O    21.4900  -11.6200
            7   C1y C    14.2800  -13.1600
            8   O2x O    15.6800  -13.1600
            9   C1y C    16.3800  -11.9700
            10  C1y C    15.6800  -10.7100
            11  C1y C    14.2800  -10.7100
            12  C1y C    13.5800  -11.9700
            13  C1y C    15.0500  -19.2500
            14  C1y C    16.4500  -19.2500
            15  O2x O    17.1500  -18.0600
            16  C1y C    16.4500  -16.8000
            17  C1y C    15.0500  -16.8000
            18  C1y C    14.3500  -18.0600
            19  C1y C    21.9519  -19.9621
            20  C1y C    20.7592  -19.2289
            21  C1y C    20.7860  -17.8486
            22  C1y C    22.0422  -17.1417
            23  C1y C    23.2348  -17.8748
            24  O2x O    23.2414  -19.3148
            25  O2a O    21.9251  -21.3424
            26  O1a O    19.5933  -17.1154
            27  O2x O    18.6200  -20.1600
            28  C1a C    22.0690  -15.7614
            29  O1a O    14.3500  -20.4400
            30  C1b C    17.1500  -15.6100
            31  O1a O    12.9500  -18.0600
            32  O2x O    14.3500  -15.6100
            33  O1a O    12.1800  -11.9700
            34  C1b C    17.7800  -11.9700
            35  O1a O    13.5800   -9.5200
            36  O1a O    18.5500  -15.6100
            37  O1a O    18.4800  -13.0200
            38  O2x O    18.9700   -9.5200
            39  O1a O    25.6900  -11.6200
            40  C1b C    21.4900  -14.0000
            41  O1a O    20.0900  -14.0000
            42  O1a O    24.2900   -9.1700
            43  O2x O    25.0600  -15.5400
            44  O1a O    20.6845  -22.0269
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   19  24 1
            25   19  25 1 #Down
            26   21  26 1 #Down
            27   20  27 1 #Down
            28   22  28 1 #Up
            29   14  27 1
            30   13  29 1 #Down
            31   16  30 1 #Up
            32   18  31 1 #Up
            33   17  32 1 #Down
            34    7  32 1 #Down
            35   12  33 1 #Down
            36    9  34 1 #Up
            37   11  35 1 #Up
            38   30  36 1
            39   34  37 1
            40   10  38 1 #Down
            41    5  38 1 #Down
            42    3  39 1 #Up
            43    1  40 1 #Up
            44   40  41 1
            45    4  42 1 #Down
            46    2  43 1 #Down
            47   23  43 1
            48   25  44 1
BRACKET     1    17.5700  -20.6500   17.5700  -18.7600
            1    23.8000  -15.9600   23.8000  -17.9200
            1  n
  ORIGINAL  1   19  20  21  22  23  24  25  26  27  28  44
  REPEAT    1
///
ENTRY       C00974                      Compound
NAME        Dihydrokaempferol;
            Aromadendrin;
            (+)-Dihydrokaempferol;
            (+)-Aromadendrin
FORMULA     C15H12O6
MASS        288.0634
REMARK
REACTION    R02444 R03123 R03124 R03125 R03126 R06540
PATHWAY     ko00941  Flavonoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.219       1.14.11.9       1.14.11.19      1.14.11.23
            1.14.13.21      1.14.13.88
DBLINKS     CAS: 480-20-6
            PubChem: 4223
            ChEBI: 15401
            KNApSAcK: C00007234
            3DMET: B01364
            NIKKAJI: J12.461C
ATOM        21
            1   C8y C    23.8035  -16.8600
            2   C8y C    23.8035  -15.4755
            3   C5x C    25.0243  -17.5551
            4   C8y C    22.5884  -17.5551
            5   O2x O    25.0243  -14.7805
            6   C8x C    22.5884  -14.7805
            7   C1y C    26.2393  -16.8600
            8   O5x O    25.0243  -18.9454
            9   C8x C    21.3675  -16.8600
            10  O1a O    22.5884  -18.9454
            11  C1y C    26.2393  -15.4755
            12  C8y C    21.3675  -15.4755
            13  O1a O    27.4602  -17.5551
            14  C8y C    27.5302  -14.7805
            15  O1a O    20.1525  -14.7805
            16  C8x C    27.4835  -13.3551
            17  C8x C    28.6460  -15.5164
            18  C8x C    28.7395  -12.7009
            19  C8x C    29.9719  -14.8388
            20  C8y C    29.9253  -13.4370
            21  O1a O    31.1228  -12.7594
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Up
            13   11  14 1 #Down
            14   12  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    7  11 1
            22    9  12 1
            23   19  20 1
///
ENTRY       C00975                      Compound
NAME        Dihydroxyfumarate;
            Dihydroxyfumaric acid
FORMULA     C4H4O6
MASS        148.0008
REACTION    R01390 R02544 R03127 R03128
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
ENZYME      1.3.1.7         4.1.1.54
DBLINKS     CAS: 133-38-0
            PubChem: 4224
            ChEBI: 4593
            3DMET: B00211
            NIKKAJI: J69.683H
ATOM        10
            1   C2c C    21.4179  -16.1700
            2   C2c C    22.8221  -16.1700
            3   C6a C    20.7224  -14.9592
            4   O1a O    20.6524  -17.4508
            5   C6a C    23.5239  -17.3808
            6   O1a O    23.5239  -15.0292
            7   O6a O    21.4245  -13.8183
            8   O6a O    19.3185  -14.9592
            9   O6a O    22.7455  -18.6617
            10  O6a O    24.9215  -17.3808
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
///
ENTRY       C00976                      Compound
NAME        GDP-D-mannuronate;
            GDP-D-mannuronic acid
FORMULA     C16H23N5O17P2
MASS        619.0564
REACTION    R00880 R03129 R08692
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.1.1.132       2.4.1.33
DBLINKS     PubChem: 4225
            ChEBI: 17466 21161
            PDB-CCD: GDX
            3DMET: B04752
            NIKKAJI: J2.731.034F
ATOM        40
            1   N4y N    34.9980  -19.6704
            2   C8y C    33.6940  -19.2587
            3   C1y C    34.6426  -22.3783
            4   C8x C    35.7966  -18.5786
            5   C8y C    33.6940  -17.8860
            6   N5x N    32.5024  -19.9512
            7   O2x O    33.5196  -21.5671
            8   C1y C    34.2308  -23.6510
            9   N5x N    34.9980  -17.4619
            10  C8y C    32.5024  -17.2061
            11  C8y C    31.3293  -19.2587
            12  C1y C    32.4278  -22.3533
            13  C1y C    32.8646  -23.6510
            14  O1a O    35.0358  -24.7429
            15  N4x N    31.3293  -17.8860
            16  O5x O    32.5024  -16.0615
            17  N1a N    30.1502  -19.9326
            18  C1b C    31.1362  -21.9415
            19  O1a O    32.0909  -24.7554
            20  O2b O    29.9571  -22.6092
            21  P1b P    28.5969  -22.6092
            22  O2c O    27.2431  -22.6092
            23  O1c O    28.5583  -24.0826
            24  O1c O    28.5333  -21.1155
            25  P1b P    25.8828  -22.6092
            26  O2b O    24.5290  -22.6153
            27  O1c O    25.9141  -24.0752
            28  O1c O    25.8891  -21.1155
            29  C1y C    23.3560  -23.2955
            30  O2x O    22.1644  -22.6216
            31  C1y C    23.3560  -24.6680
            32  C1y C    20.9914  -23.2955
            33  C1y C    22.1644  -25.3668
            34  O1a O    24.5352  -25.3481
            35  C1y C    20.9914  -24.6680
            36  C6a C    19.8183  -22.6216
            37  O1a O    22.1644  -26.7207
            38  O1a O    19.8122  -25.3418
            39  O6a O    19.8183  -21.2615
            40  O6a O    18.6453  -23.3016
BOND        43
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   32  36 1 #Up
            36   33  37 1 #Up
            37   35  38 1 #Down
            38   36  39 1
            39   36  40 2
            40    5   9 1
            41   11  15 1
            42   12  13 1
            43   33  35 1
///
ENTRY       C00977                      Compound
NAME        L-Tryptophanamide
FORMULA     C11H13N3O
MASS        203.1059
REACTION    R00682
ENZYME      3.5.1.57
DBLINKS     CAS: 20696-57-5
            PubChem: 4226
            ChEBI: 16533
            PDB-CCD: LTN
            NIKKAJI: J225.307K
ATOM        15
            1   C8y C    27.4752  -16.4619
            2   C1b C    26.3202  -15.7852
            3   C1c C    25.1538  -16.4619
            4   C5a C    23.9930  -15.7852
            5   N1a N    25.1538  -17.8035
            6   N1a N    22.8323  -16.4619
            7   O5a O    23.9930  -14.4494
            8   C8x C    27.6121  -17.8463
            9   N4x N    28.9711  -18.1439
            10  C8y C    29.6741  -16.9434
            11  C8y C    28.7496  -15.9038
            12  C8x C    31.0453  -16.6607
            13  C8x C    31.4861  -15.3319
            14  C8x C    30.5616  -14.2924
            15  C8x C    29.1904  -14.5751
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Down
            5     4   6 1
            6     4   7 2
            7     1   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    1  11 1
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   11  15 2
///
ENTRY       C00978                      Compound
NAME        N-Acetylserotonin;
            N-Acetyl-5-hydroxytryptamine
FORMULA     C12H14N2O2
MASS        218.1055
REACTION    R02911 R03130
PATHWAY     ko00380  Tryptophan metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.4         2.3.1.87
DBLINKS     CAS: 1210-83-9
            PubChem: 4227
            ChEBI: 17697
            PDB-CCD: ASE
            3DMET: B00212
            NIKKAJI: J125.886I
ATOM        16
            1   C8y C    23.5900  -15.8200
            2   C8x C    23.5900  -17.2200
            3   C8x C    24.7800  -17.9200
            4   C8y C    25.9700  -17.2200
            5   C8y C    25.9700  -15.8200
            6   C8x C    24.7800  -15.1200
            7   N4x N    27.3000  -17.6400
            8   C8x C    28.1400  -16.5200
            9   C8y C    27.3000  -15.4000
            10  O1a O    22.3300  -15.1200
            11  C1b C    27.7200  -14.0700
            12  C1b C    29.1200  -13.7200
            13  N1b N    29.5384  -12.3840
            14  C5a C    30.9049  -12.0783
            15  C1a C    31.8520  -13.1079
            16  O5a O    31.3104  -10.7811
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
///
ENTRY       C00979                      Compound
NAME        O-Acetyl-L-serine;
            O3-Acetyl-L-serine
FORMULA     C5H9NO4
MASS        147.0532
REACTION    R00586 R00897 R03131 R03132 R03133 R03134 R03601 R04091
            R04859
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00450  Selenoamino acid metabolism
            ko00908  Zeatin biosynthesis
            ko00920  Sulfur metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.30        2.5.1.47        2.5.1.48        2.5.1.49
            2.5.1.50        2.5.1.51        2.5.1.52        2.5.1.53
            2.5.1.65
DBLINKS     CAS: 5147-00-2
            PubChem: 4228
            ChEBI: 17981
            KNApSAcK: C00007459
            PDB-CCD: OAS
            3DMET: B00213
            NIKKAJI: J37.500D
ATOM        10
            1   C1c C    26.0182  -17.1153
            2   C1b C    27.2096  -16.4166
            3   C6a C    24.8242  -16.4362
            4   N1a N    26.0296  -18.4911
            5   O7a O    28.4092  -17.0989
            6   O6a O    23.6358  -17.1296
            7   O6a O    24.8159  -15.0550
            8   C7a C    29.5920  -16.4023
            9   C1a C    30.9713  -17.1869
            10  O6a O    29.5862  -15.0297
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C00980                      Compound
NAME        Polyvinyl alcohol;
            PVA
FORMULA     (C2H4O)n
REMARK      Same as: D02320
REACTION    R03135 R03136
ENZYME      1.1.2.6         1.1.3.30
DBLINKS     PubChem: 4229
            ChEBI: 17246
ATOM        5
            1   Z   *    29.5149  -16.9400
            2   C1a C    31.0073  -16.0300
            3   C1b C    32.2197  -16.7300
            4   Z   *    34.5522  -15.7500
            5   O1a O    32.2197  -18.1299
BOND        4
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
BRACKET     1    30.7300  -18.9000   30.7300  -15.3300
            1    33.3900  -15.4000   33.3900  -18.9700
            1  n
  ORIGINAL  1    2   3   5
  REPEAT    1
///
ENTRY       C00982                      Compound
NAME        Renilla luciferin
FORMULA     C26H21N3O2
MASS        407.1634
COMMENT     Source: Renilla [TAX:6134]
REACTION    R03137 R03138
ENZYME      1.13.12.5       2.8.2.10
DBLINKS     PubChem: 4230
            ChEBI: 16531
            NIKKAJI: J482.416D
ATOM        31
            1   C8y C    21.8397  -16.2050
            2   N4y N    20.6547  -15.5279
            3   C8y C    21.8221  -17.5650
            4   N5x N    23.0304  -15.5103
            5   C8x C    19.4755  -16.2225
            6   C8y C    20.6838  -14.1212
            7   N4x N    20.6664  -18.2598
            8   C1b C    23.0130  -18.2481
            9   C8y C    23.0246  -14.1386
            10  C8y C    19.4755  -17.5767
            11  O5x O    19.7323  -13.1346
            12  C8y C    24.1862  -17.5593
            13  C1b C    23.9526  -13.1871
            14  C8y C    18.2965  -18.2655
            15  C8x C    25.3712  -18.2422
            16  C8x C    24.1862  -16.1991
            17  C8y C    25.3478  -13.1871
            18  C8x C    18.2965  -19.6490
            19  C8x C    17.0999  -17.5767
            20  C8x C    26.5619  -17.5650
            21  C8x C    25.3595  -15.5103
            22  C8x C    26.0250  -14.3780
            23  C8x C    26.0483  -12.0198
            24  C8x C    17.0999  -20.3436
            25  C8x C    15.9149  -18.2655
            26  C8x C    26.5502  -16.1874
            27  C8x C    27.3909  -14.4014
            28  C8x C    27.4142  -12.0315
            29  C8y C    15.9149  -19.6490
            30  C8x C    28.0797  -13.2105
            31  O1a O    14.7299  -20.3262
BOND        35
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 2
            25   20  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   27  30 1
            30   29  31 1
            31    6   9 1
            32    7  10 1
            33   21  26 2
            34   25  29 1
            35   28  30 2
///
ENTRY       C00984                      Compound
NAME        alpha-D-Galactose
FORMULA     C6H12O6
MASS        180.0634
REMARK      Same as: D04291
DBLINKS     CAS: 3646-73-9
            PubChem: 4231
            ChEBI: 28061
            KNApSAcK: C00001119
            PDB-CCD: GLA
            NIKKAJI: J292.885J
ATOM        12
            1   C1y C    20.9184  -13.5275
            2   C1y C    20.9184  -14.9275
            3   O2x O    22.1259  -12.8275
            4   C1b C    19.7050  -12.8275
            5   C1y C    22.1259  -15.6275
            6   O1a O    19.7050  -15.6275
            7   C1y C    23.3450  -13.5275
            8   O1a O    18.6434  -13.7376
            9   C1y C    23.3450  -14.9275
            10  O1a O    22.1259  -17.0332
            11  O1a O    24.5525  -12.8275
            12  O1a O    24.5525  -15.6275
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C00985                      Compound
NAME        p-Mercuribenzoate;
            p-Mercuribanzoic acid
FORMULA     C7H5HgO2
MASS        322.9996
ENZYME      3.4.21.61 (I)   3.4.21.66 (I)
DBLINKS     PubChem: 4232
            PDB-CCD: MBO
            NIKKAJI: J1.880.374G
ATOM        10
            1   C8y C    22.1200  -15.1162
            2   C6a C    22.1137  -13.8614
            3   C8x C    20.9108  -15.8072
            4   C8x C    23.3420  -15.8072
            5   O6a O    23.3229  -13.1702
            6   O6a O    20.9043  -13.1767
            7   C8x C    20.9108  -17.2148
            8   C8x C    23.3420  -17.2148
            9   C8y C    22.1200  -17.9314
            10  Z   Hg   22.1137  -19.5299
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10    8   9 1
///
ENTRY       C00986                      Compound
NAME        1,3-Diaminopropane;
            Trimethylenediamine;
            1,3-Propanediamine;
            Propane-1,3-diamine
FORMULA     C3H10N2
MASS        74.0844
REACTION    R01914 R01915 R01919 R03139 R03271 R05329 R07479 R07650
            R09075 R09080
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00330  Arginine and proline metabolism
            ko00410  beta-Alanine metabolism
ENZYME      1.4.3.21        1.4.3.22        1.5.3.15        1.5.99.6
            2.5.1.23        2.5.1.44        2.5.1.45        2.5.1.46
            4.1.1.86
DBLINKS     CAS: 109-76-2
            PubChem: 4233
            ChEBI: 15725
            KNApSAcK: C00007404
            PDB-CCD: 13D
            3DMET: B00214
            NIKKAJI: J1.969K
ATOM        5
            1   C1b C    22.1200  -16.5229
            2   C1b C    20.9112  -15.8221
            3   C1b C    23.3288  -15.8221
            4   N1a N    19.6960  -16.5229
            5   N1a N    24.5440  -16.5229
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
///
ENTRY       C00988                      Compound
NAME        2-Phosphoglycolate;
            Phosphoglycolic acid
FORMULA     C2H5O6P
MASS        155.9824
REACTION    R01334 R03140
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
            ko01100  Metabolic pathways
ENZYME      3.1.3.18        4.1.1.39        5.3.1.1 (I)
DBLINKS     PubChem: 4234
            ChEBI: 17150
            KNApSAcK: C00007561
            PDB-CCD: PGA
            3DMET: B00215
            NIKKAJI: J631.157A
ATOM        9
            1   P1b P    25.0600  -17.0800
            2   O2b O    26.3900  -17.0800
            3   O1c O    25.0600  -15.6800
            4   O1c O    25.0600  -18.5500
            5   O1c O    23.5900  -17.0800
            6   C1b C    27.5800  -17.7800
            7   C6a C    28.8400  -17.0800
            8   O6a O    30.0300  -17.8500
            9   O6a O    28.8400  -15.6800
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C00989                      Compound
NAME        4-Hydroxybutanoic acid;
            4-Hydroxybutanoate;
            4-Hydroxybutyric acid
FORMULA     C4H8O3
MASS        104.0473
REMARK
REACTION    R01644 R03141 R05336
PATHWAY     ko00650  Butanoate metabolism
ENZYME      1.1.1.61        2.8.3.-
DBLINKS     CAS: 591-81-1
            PubChem: 4235
            ChEBI: 30830
            LipidBank: DFA0272
            3DMET: B00216
            NIKKAJI: J2.691C
ATOM        7
            1   C1b C    28.3500  -16.9400
            2   C6a C    29.4700  -16.2400
            3   C1b C    27.0900  -16.3100
            4   O6a O    30.7300  -16.8700
            5   O6a O    29.4700  -14.7700
            6   C1b C    25.9700  -17.0800
            7   O1a O    24.7100  -16.3800
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
///
ENTRY       C00990                      Compound
NAME        5-Aminopentanamide
FORMULA     C5H12N2O
MASS        116.095
REACTION    R00449 R02273
PATHWAY     ko00310  Lysine degradation
ENZYME      1.13.12.2       3.5.1.30
DBLINKS     PubChem: 4236
            ChEBI: 18120
            3DMET: B00217
            NIKKAJI: J38.134I
ATOM        8
            1   C1b C    23.3800  -17.2593
            2   C1b C    22.1666  -16.5558
            3   C5a C    24.5868  -16.5558
            4   C1b C    20.9598  -17.2593
            5   N1a N    25.7938  -17.2593
            6   O5a O    24.5805  -15.2888
            7   C1b C    19.7529  -16.5558
            8   N1a N    18.5396  -17.2593
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
///
ENTRY       C00991                      Compound
NAME        alpha-D-Aldose 1-phosphate;
            beta-L-Aldose 1-phosphate;
            Monosaccharide 1-phosphate
COMMENT     generic compound in reaction hierarchy
            Both alpha-D-aldose and beta-L-aldose usually have the same anomeric
            configuration
REACTION    R03142 R03143 R03149 R03570 R03986 R08845
ENZYME      2.7.7.28        2.7.7.36        2.7.7.37        2.7.7.64
            3.6.1.21        3.6.1.45
DBLINKS     PubChem: 4237
///
ENTRY       C00992                      Compound
NAME        Aquacob(III)alamin;
            Aquacobalamin
FORMULA     C62H90CoN13O15P
MASS        1346.5749
REACTION    R00097 R00107
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.16.1.3        1.16.1.5        2.1.1.-
DBLINKS     CAS: 13422-52-1
            PubChem: 4238
            ChEBI: 15852
ATOM        92
            1   Z   Co   23.0566  -15.4147 #+
            2   N2x N    21.7276  -14.1535
            3   N1y N    21.7276  -16.8112
            4   N2x N    24.4304  -14.1985
            5   N2x N    24.4004  -16.7811
            6   N5x N    25.1704  -25.5382
            7   C1z C    20.5041  -14.3485
            8   C2y C    21.9454  -12.9373
            9   C1y C    20.5041  -16.6309
            10  C2y C    21.9303  -18.0348
            11  C2y C    24.1676  -12.9747
            12  C2y C    25.6766  -14.3111
            13  C2y C    24.1827  -17.9897
            14  C2y C    25.6466  -16.6159
            15  C8y C    26.3341  -25.9061
            16  C8x C    24.4571  -26.5293
            17  C1z C    19.9408  -13.2299
            18  C1a C    19.2877  -14.6790
            19  C1y C    20.8343  -12.3590
            20  C2y C    23.0640  -12.5169
            21  C1y C    19.9408  -17.7345
            22  C1z C    20.8343  -18.6130
            23  C2y C    23.0640  -18.4702
            24  C1z C    25.2488  -12.3590
            25  C1y C    26.1722  -13.1774
            26  C2x C    26.1347  -15.4598
            27  C1y C    25.2638  -18.5830
            28  C1z C    26.1722  -17.7345
            29  C8y C    26.3265  -27.1299
            30  C8x C    27.3852  -25.3055
            31  N4y N    25.1704  -27.5127
            32  C1b C    17.0922  -13.2225
            33  C1a C    19.6105  -12.0213
            34  C1b C    20.8568  -11.1204
            35  C1a C    23.0566  -11.2630
            36  C1b C    18.6045  -17.8621
            37  C1b C    20.4693  -20.8242
            38  C1a C    21.7331  -21.3707
            39  C1a C    23.0566  -19.7090
            40  C1b C    25.2412  -11.1054
            41  C1a C    23.8374  -10.0064
            42  C1b C    27.4184  -13.1700
            43  C1b C    25.3914  -19.8216
            44  C1a C    27.3733  -17.4193
            45  C1a C    26.6300  -18.9056
            46  C8x C    27.3852  -27.7380
            47  C8y C    28.4438  -25.9061
            48  C1y C    19.5786  -29.6958
            49  C5a C    16.4841  -12.1489
            50  C1b C    19.7908  -10.4973
            51  C5a C    18.1690  -19.0108
            52  C1b C    19.2481  -21.1673
            53  C5a C    26.3148  -10.4823
            54  C1b C    28.0191  -12.0888
            55  C1b C    26.5175  -20.3321
            56  C8y C    28.4438  -27.1299
            57  C1a C    29.5023  -25.3055
            58  C1y C    19.2107  -28.5247
            59  O2x O    18.5199  -30.2965
            60  N1a N    15.2453  -12.1339
            61  O5a O    17.1072  -11.0827
            62  C5a C    19.8058   -9.2511
            63  N1a N    16.9454  -19.2135
            64  O5a O    18.9500  -19.9568
            65  C5a C    19.2407  -22.4136
            66  N1a N    26.3074   -9.2361
            67  O5a O    27.3960  -11.0978
            68  C5a C    29.2653  -12.0814
            69  C5a C    26.6377  -21.5633
            70  C1a C    29.5023  -27.7380
            71  C1y C    17.9795  -28.5097
            72  O1a O    19.9389  -27.5487
            73  C1y C    17.6041  -29.6658
            74  N1a N    18.7323   -8.6277
            75  O5a O    20.8868   -8.6428
            76  N1b N    18.1671  -23.0367
            77  O5a O    20.2993  -23.0443
            78  N1a N    29.8810  -11.0002
            79  O5a O    29.8958  -13.1624
            80  N1a N    25.6242  -22.2766
            81  O5a O    27.7787  -22.0815
            82  O2b O    17.2736  -27.5112
            83  C1b C    16.3503  -30.0862
            84  C1b C    18.1671  -24.3206
            85  P1b P    15.9148  -26.9106
            86  O1a O    16.0951  -31.3775
            87  C1c C    17.0485  -24.9661
            88  O2b O    17.0559  -26.2500
            89  O1c O    14.7738  -26.2500
            90  O1c O    14.9839  -27.8415
            91  C1a C    15.9449  -24.3206
            92  O1a O    21.5190  -10.2064
BOND        99
            1     1   3 1
            2     2   7 1
            3     2   8 2
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     4  12 2
            8     5  13 2
            9     5  14 1
            10    6  15 1
            11    6  16 2
            12    7  17 1
            13    7  18 1 #Down
            14    8  19 1
            15    8  20 1
            16    9  21 1
            17   10  22 1
            18   10  23 2
            19   11  24 1
            20   12  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 1
            24   15  29 2
            25   15  30 1
            26   16  31 1
            27   17  32 1 #Up
            28   17  33 1 #Down
            29   19  34 1 #Down
            30   20  35 1
            31   21  36 1 #Up
            32   22  37 1 #Down
            33   22  38 1 #Up
            34   23  39 1
            35   24  40 1 #Up
            36   24  41 1 #Down
            37   25  42 1 #Down
            38   27  43 1 #Down
            39   28  44 1
            40   28  45 1
            41   29  46 1
            42   30  47 2
            43   48  31 1 #Up
            44   32  49 1
            45   34  50 1
            46   36  51 1
            47   37  52 1
            48   40  53 1
            49   42  54 1
            50   43  55 1
            51   46  56 2
            52   47  57 1
            53   48  58 1
            54   48  59 1
            55   49  60 1
            56   49  61 2
            57   50  62 1
            58   51  63 1
            59   51  64 2
            60   52  65 1
            61   53  66 1
            62   53  67 2
            63   54  68 1
            64   55  69 1
            65   56  70 1
            66   58  71 1
            67   58  72 1 #Up
            68   73  59 1
            69   62  74 1
            70   62  75 2
            71   65  76 1
            72   65  77 2
            73   68  78 1
            74   68  79 2
            75   69  80 1
            76   69  81 2
            77   71  82 1 #Up
            78   73  83 1 #Down
            79   76  84 1
            80   82  85 1
            81   83  86 1
            82   84  87 1
            83   85  88 1
            84   85  89 1
            85   85  90 2
            86   87  91 1 #Down
            87    7   9 1
            88   11  20 2
            89   13  23 1
            90   14  26 2
            91   17  19 1
            92   21  22 1
            93   24  25 1
            94   27  28 1
            95   29  31 1
            96   47  56 1
            97   71  73 1
            98   87  88 1
            99    1  92 1 #Up
///
ENTRY       C00993                      Compound
NAME        D-Alanyl-D-alanine;
            D-Ala-D-Ala
FORMULA     C6H12N2O3
MASS        160.0848
REACTION    R01150 R04573 R04617 R07651
PATHWAY     ko00473  D-Alanine metabolism
            ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      3.4.13.22       6.3.2.4         6.3.2.10
DBLINKS     CAS: 923-16-0
            PubChem: 4239
            ChEBI: 16576
            KNApSAcK: C00019576
            3DMET: B01365
            NIKKAJI: J80.011B
ATOM        11
            1   C1a C    19.9500  -15.1200
            2   C1c C    18.6900  -15.8200
            3   C5a C    17.5000  -15.1200
            4   N1b N    16.3100  -15.8200
            5   C1c C    15.0500  -15.1200
            6   C6a C    13.8600  -15.8200
            7   O6a O    12.6700  -15.1200
            8   O6a O    13.8600  -17.2200
            9   N1a N    18.6900  -17.2200
            10  O5a O    17.5000  -13.7200
            11  C1a C    15.0500  -13.7200
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1 #Up
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     2   9 1 #Up
            9     3  10 2
            10    5  11 1
///
ENTRY       C00994                      Compound
NAME        D-Prephenyllactate
FORMULA     C13H14O8
MASS        298.0689
DBLINKS     PubChem: 4240
            ChEBI: 27441
            NIKKAJI: J2.731.062A
ATOM        21
            1   C1z C    20.9275  -13.7740
            2   C1b C    22.1220  -13.0676
            3   C2x C    22.1540  -14.4675
            4   C2x C    19.7138  -14.4675
            5   C6a C    19.7138  -13.0804
            6   C5a C    23.3356  -13.7548
            7   C2x C    22.1540  -15.8804
            8   C2x C    19.7138  -15.8804
            9   O6a O    19.7073  -11.7569
            10  O6a O    18.5065  -13.7868
            11  C6a C    24.5430  -13.0419
            12  O5a O    23.2848  -15.1484
            13  C1y C    20.9275  -16.5997
            14  O6a O    25.7567  -13.7354
            15  O6a O    24.5936  -11.7883
            16  O7a O    20.9210  -18.0630
            17  C7a C    19.7138  -18.7568
            18  C1c C    19.7073  -20.1567
            19  O6a O    18.5065  -18.0567
            20  C1a C    20.9146  -20.7865
            21  O1a O    18.4936  -20.8502
BOND        21
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   11  15 2
            15   13  16 1 #Down
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 1
            20   18  21 1 #Up
            21    8  13 1
///
ENTRY       C00995                      Compound
NAME        Ferricytochrome b1
COMMENT     Heme type: Heme B [CPD:C00032]
REACTION    R03145 R03146
ENZYME      1.2.2.1         1.2.2.2
DBLINKS     PubChem: 4241
            ChEBI: 16748
///
ENTRY       C00996                      Compound
NAME        Ferricytochrome b5
REACTION    R00100 R01115 R01803 R02222 R03147 R08539
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.6.2.2         1.6.2.4         1.10.2.1        1.14.18.2
            1.14.19.1
DBLINKS     CAS: 9035-39-6
            PubChem: 4242
            ChEBI: 18097
///
ENTRY       C00997                      Compound
NAME        Ferricytochrome c2
REACTION    R00082 R00108 R00784
ENZYME      1.6.2.5         1.7.2.1         1.9.3.1
DBLINKS     CAS: 9035-43-2
            PubChem: 4243
            ChEBI: 16448
///
ENTRY       C00998                      Compound
NAME        Ferrocytochrome b1
COMMENT     Heme type: Heme B [CPD:C00032]
REACTION    R03145 R03146
ENZYME      1.2.2.1         1.2.2.2
DBLINKS     PubChem: 4244
            ChEBI: 16762
///
ENTRY       C00999                      Compound
NAME        Ferrocytochrome b5
REACTION    R00100 R01115 R01803 R02222 R03147 R08539
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.6.2.2         1.6.2.4         1.10.2.1        1.14.18.2
            1.14.19.1
DBLINKS     PubChem: 4245
///
ENTRY       C01000                      Compound
NAME        Ferrocytochrome c2
REACTION    R00082 R00108 R00784
ENZYME      1.6.2.5         1.7.2.1         1.9.3.1
DBLINKS     PubChem: 4246
            ChEBI: 16707
///
ENTRY       C01001                      Compound
NAME        Formylmethanofuran
FORMULA     C35H44N4O16
MASS        776.2752
REACTION    R03015 R03390 R08060
PATHWAY     ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.99.5        2.3.1.101
DBLINKS     CAS: 94483-60-0
            PubChem: 4247
            ChEBI: 16314
            3DMET: B04753
            NIKKAJI: J634.979J
ATOM        55
            1   C8x C    20.9300  -12.6000
            2   C8y C    22.3300  -12.6000
            3   C8x C    22.7500  -13.9300
            4   O2x O    21.6300  -14.7700
            5   C8y C    20.5100  -13.9300
            6   C1b C    19.3200  -14.6300
            7   N1b N    18.0600  -13.9300
            8   C1b C    23.5200  -11.9000
            9   O2a O    24.7800  -12.6000
            10  C8y C    25.9700  -11.9000
            11  C8x C    27.1600  -12.6000
            12  C8x C    28.4200  -11.9000
            13  C8y C    28.4200  -10.5000
            14  C8x C    27.1600   -9.8000
            15  C8x C    25.9700  -10.5000
            16  C1b C    29.6100   -9.8000
            17  C1b C    30.8000  -10.5000
            18  C4a C    16.8700  -14.6300
            19  N1b N    32.0124   -9.8000
            20  C5a C    33.2249  -10.5000
            21  O5a O    33.2249  -11.7600
            22  C1b C    34.4373   -9.8000
            23  C1b C    35.6497  -10.5000
            24  C1c C    35.6497  -11.9000
            25  C6a C    36.8622  -12.6000
            26  N1b N    34.4373  -12.6000
            27  O6a O    36.8622  -14.0000
            28  O6a O    38.0746  -11.9000
            29  C5a C    34.4373  -14.0000
            30  C1b C    33.2249  -14.7000
            31  O5a O    35.6497  -14.7000
            32  C1b C    32.0124  -14.0000
            33  C1c C    30.8000  -14.7000
            34  C6a C    29.5876  -14.0000
            35  O6a O    29.5876  -12.6000
            36  O6a O    28.3751  -14.7000
            37  N1b N    30.8000  -16.1000
            38  C5a C    29.5876  -16.8000
            39  O5a O    28.3751  -16.1000
            40  C1b C    29.5876  -18.2000
            41  C1b C    30.8000  -18.9000
            42  C1c C    30.8000  -20.3000
            43  C6a C    29.5876  -21.0000
            44  C1c C    32.0124  -21.0000
            45  C6a C    32.0124  -22.4000
            46  C1b C    33.2249  -20.3000
            47  C1b C    34.4373  -21.0000
            48  C6a C    35.6497  -20.3000
            49  O6a O    35.6497  -18.9000
            50  O6a O    36.8622  -21.0000
            51  O6a O    30.8000  -23.1000
            52  O6a O    33.2249  -23.1000
            53  O6a O    28.3751  -20.3000
            54  O6a O    29.5876  -22.4000
            55  O4a O    16.8814  -16.0300
BOND        56
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     5   6 1
            7     6   7 1
            8     2   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19    7  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 2
            23   20  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1 #Up
            27   24  26 1
            28   25  27 1
            29   25  28 2
            30   26  29 1
            31   29  30 1
            32   29  31 2
            33   30  32 1
            34   32  33 1
            35   33  34 1 #Down
            36   34  35 2
            37   34  36 1
            38   33  37 1
            39   37  38 1
            40   38  39 2
            41   38  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   42  44 1
            46   44  45 1
            47   44  46 1
            48   46  47 1
            49   47  48 1
            50   48  49 2
            51   48  50 1
            52   45  51 2
            53   45  52 1
            54   43  53 1
            55   43  54 2
            56   18  55 2
///
ENTRY       C01002                      Compound
NAME        Hexose 1-phosphate
FORMULA     C6H13O9P
MASS        260.0297
DBLINKS     PubChem: 4248
            NIKKAJI: J2.731.066D
ATOM        16
            1   C1y C    21.9574  -15.4670
            2   O2x O    20.7380  -14.7676
            3   C1y C    21.9574  -16.8790
            4   O2b O    23.1637  -14.7676
            5   C1y C    19.5251  -15.4670
            6   C1y C    20.7380  -17.5912
            7   O1a O    23.1702  -17.5720
            8   P1b P    24.5564  -14.7610
            9   C1y C    19.5251  -16.8790
            10  C1b C    18.3186  -14.7676
            11  O1a O    20.7315  -18.9838
            12  O1c O    25.9553  -14.7610
            13  O1c O    24.5564  -13.3621
            14  O1c O    24.5564  -16.1537
            15  O1a O    18.3121  -17.5720
            16  O1a O    18.3186  -13.3749
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16    6   9 1
///
ENTRY       C01003                      Compound
NAME        Myosin light chain
FORMULA     C4H6N2O3R2
REACTION    R03150 R03151
ENZYME      2.7.11.18       3.1.3.53
DBLINKS     PubChem: 4249
ATOM        11
            1   C1c C    27.7646  -22.0083
            2   C5a C    26.5482  -22.7126
            3   N1b N    27.7646  -20.6115
            4   C1b C    28.9695  -22.7126
            5   N1b N    25.3376  -22.0083
            6   O5a O    26.5482  -24.1153
            7   C5a C    26.5482  -19.9130
            8   O1a O    30.1802  -22.0083
            9   R   R    24.1270  -22.7126
            10  O5a O    26.5482  -18.5161
            11  R   R    25.3376  -20.6115
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C01004                      Compound
NAME        N-Methylnicotinate;
            Trigonelline;
            Trigenelline;
            1-Methylpyridinio-3-carboxylate;
            Betaine nicotinate;
            Caffearin;
            Gynesine
FORMULA     C7H7NO2
MASS        137.0477
REMARK
REACTION    R01721
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      2.1.1.7
DBLINKS     CAS: 535-83-1
            PubChem: 4250
            ChEBI: 18123
            KNApSAcK: C00001555
            NIKKAJI: J6.346K
ATOM        10
            1   C8y C    22.1415  -16.8732
            2   C8x C    22.1415  -15.4640
            3   C8x C    20.9181  -17.5843
            4   C6a C    23.3458  -17.5650
            5   N5y N    20.9181  -14.7657 #+
            6   C8x C    19.7138  -16.8732
            7   O7a O    23.3521  -19.2415 #-
            8   O6a O    24.5501  -16.8669
            9   C8x C    19.7138  -15.4640
            10  C1a C    20.9116  -13.1659
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6   9 1
///
ENTRY       C01005                      Compound
NAME        O-Phospho-L-serine;
            L-O-Phosphoserine;
            3-Phosphoserine;
            Dexfosfoserine
FORMULA     C3H8NO6P
MASS        185.0089
REACTION    R00582 R00584 R04173 R07274 R08576
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00270  Cysteine and methionine metabolism
            ko00680  Methane metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.5.1.65        2.6.1.52        2.7.1.80        3.1.3.3
            6.1.1.27
DBLINKS     CAS: 407-41-0
            PubChem: 4251
            ChEBI: 15811
            KNApSAcK: C00007287
            PDB-CCD: SEP
            3DMET: B01366
            NIKKAJI: J136.545B
ATOM        11
            1   P1b P    23.3337  -17.5567
            2   O2b O    21.9358  -17.5632
            3   O1c O    24.7315  -17.5567
            4   O1c O    23.3272  -16.0824
            5   O1c O    23.3337  -18.9546
            6   C1b C    21.9358  -16.1589
            7   C1c C    20.7247  -15.4567
            8   C6a C    20.7247  -14.0587
            9   N1a N    19.5135  -16.1589
            10  O6a O    21.9358  -13.3567
            11  O6a O    19.5135  -13.3567
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Down
            9     8  10 1
            10    8  11 2
///
ENTRY       C01007                      Compound
NAME        Reduced riboflavin
FORMULA     C17H22N4O6
MASS        378.1539
REACTION    R05707
ENZYME      1.5.1.30
DBLINKS     PubChem: 4252
            ChEBI: 17607
            NIKKAJI: J377.891F
ATOM        27
            1   C8y C    28.3543  -22.8244
            2   C8y C    28.3543  -21.4239
            3   C8x C    27.1639  -20.7236
            4   C8y C    25.9034  -21.4239
            5   C8y C    25.9034  -22.8244
            6   C8x C    27.1639  -23.5247
            7   N1x N    29.5672  -23.5247
            8   C8y C    30.7802  -22.8244
            9   C8y C    30.7802  -21.4239
            10  N1y N    29.5672  -20.7236
            11  C8y C    31.9931  -23.5247
            12  N4x N    33.2059  -22.8244
            13  C8y C    33.2059  -21.4239
            14  N4x N    31.9931  -20.7236
            15  C1b C    29.5672  -19.3233
            16  C1c C    28.3375  -18.6131
            17  C1c C    28.3377  -17.2223
            18  O1a O    27.1330  -19.3085
            19  O1a O    29.5632  -16.5150
            20  C1c C    27.1374  -16.5290
            21  O1a O    25.9474  -17.2159
            22  C1b C    27.1375  -15.1216
            23  O1a O    25.9444  -14.4327
            24  C1a C    24.6963  -20.7136
            25  C1a C    24.6963  -23.5347
            26  O5x O    31.9931  -24.9253
            27  O5x O    34.4040  -20.7321
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 1 #Down
            21   17  19 1 #Up
            22   17  20 1
            23   20  21 1 #Down
            24   20  22 1
            25   22  23 1
            26    4  24 1
            27    5  25 1
            28   11  26 2
            29   13  27 2
///
ENTRY       C01008                      Compound
NAME        Trimethylsulfonium
FORMULA     C3H9S
MASS        77.0425
REACTION    R02572 R02573
ENZYME      2.1.1.19        2.1.1.96
DBLINKS     CAS: 676-84-6
            PubChem: 4253
            ChEBI: 17434
            NIKKAJI: J257.549C
ATOM        4
            1   S0  S    22.1995  -15.8663 #+
            2   C1a C    23.5438  -14.9136
            3   C1a C    20.9571  -14.9355
            4   C1a C    22.1995  -17.4200
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       C01009                      Compound
NAME        UDP-2-deoxyglucose
FORMULA     C15H24N2O16P2
MASS        550.0601
DBLINKS     PubChem: 4254
            ChEBI: 27988
            NIKKAJI: J2.731.074E
ATOM        35
            1   C1y C    32.1339  -28.1090
            2   N4y N    33.2791  -25.8709
            3   O2x O    31.0085  -27.2872
            4   C1y C    31.7293  -29.3925
            5   C8y C    32.0969  -25.1628
            6   C8x C    34.4929  -25.1628
            7   C1y C    29.9085  -28.0838
            8   C1y C    30.3511  -29.3925
            9   O1a O    32.5387  -30.5053
            10  N4x N    32.0969  -23.7717
            11  O5x O    30.9018  -25.8456
            12  C8x C    34.4929  -23.7717
            13  C1b C    28.5996  -27.6664
            14  O1a O    29.5480  -30.5115
            15  C8y C    33.2854  -23.0826
            16  O2b O    28.3089  -26.3197
            17  O5x O    33.2791  -22.1328
            18  P1b P    26.9304  -26.3197
            19  O2c O    25.5522  -26.3197
            20  O1c O    26.9304  -24.9415
            21  O1c O    26.9242  -27.6918
            22  P1b P    24.1801  -26.3197
            23  O2b O    22.7957  -26.3135
            24  O1c O    24.1801  -24.9415
            25  O1c O    24.1801  -27.6918
            26  C1y C    21.5367  -26.9963
            27  O2x O    20.3353  -26.3135
            28  C1x C    21.5367  -28.3746
            29  C1y C    19.1405  -26.9963
            30  C1y C    20.3353  -29.0638
            31  C1y C    19.1405  -28.3746
            32  C1b C    17.9644  -26.3135
            33  O1a O    20.3353  -30.5060
            34  O1a O    17.9644  -29.0638
            35  O1a O    16.9086  -27.1985
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Up
            32   30  33 1 #Up
            33   31  34 1 #Down
            34   32  35 1
            35    7   8 1
            36   12  15 1
            37   30  31 1
///
ENTRY       C01010                      Compound
NAME        Urea-1-carboxylate;
            Allophanate;
            Allophanic acid
FORMULA     C2H4N2O3
MASS        104.0222
REACTION    R00005 R00774 R05563
PATHWAY     ko00330  Arginine and proline metabolism
            ko00791  Atrazine degradation
            ko01100  Metabolic pathways
ENZYME      3.5.1.54        3.5.1.84        6.3.4.6
DBLINKS     CAS: 625-78-5
            PubChem: 4255
            ChEBI: 9889
            3DMET: B00219
            NIKKAJI: J38.544A
ATOM        7
            1   C5a C    36.1415  -23.0875
            2   N1b N    37.3720  -23.7972
            3   N1a N    34.9173  -23.7972
            4   O5a O    36.1415  -21.7455
            5   C6a C    38.6132  -23.0800
            6   O6a O    39.8114  -23.7712
            7   O6a O    38.6128  -21.6743
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 2
///
ENTRY       C01011                      Compound
NAME        (3S)-Citramalyl-CoA;
            L-Citramalyl-CoA
FORMULA     C26H42N7O20P3S
MASS        897.1418
REACTION    R00237 R02491 R02955 R03153 R03154
PATHWAY     ko00660  C5-Branched dibasic acid metabolism
            ko01100  Metabolic pathways
ENZYME      2.8.3.7         2.8.3.11        4.1.3.25        4.2.1.56
DBLINKS     PubChem: 4256
            ChEBI: 36882
            3DMET: B04754
            NIKKAJI: J2.731.084B
ATOM        57
            1   N4y N    20.7571  -13.7898
            2   C1y C    19.2763  -14.7917
            3   C8y C    22.9878  -13.7898
            4   C8x C    20.7571  -12.4979
            5   C1y C    18.8918  -15.9891
            6   O2x O    18.2239  -14.0292
            7   C8y C    22.9878  -12.4979
            8   N5x N    24.1669  -14.4389
            9   N5x N    21.8726  -11.8488
            10  C1y C    17.5874  -15.9891
            11  O1a O    19.6418  -17.0225
            12  C1y C    17.1841  -14.7727
            13  C8y C    24.0969  -11.8614
            14  C8x C    25.2124  -13.7898
            15  O2b O    16.8438  -16.9525
            16  C1b C    15.9869  -14.4010
            17  N5x N    25.2124  -12.4979
            18  N1a N    24.0907  -10.5886
            19  P1b P    15.5772  -16.9664
            20  O2b O    14.2477  -15.2265
            21  O1c O    15.6081  -15.6165
            22  O1c O    14.3296  -16.9278
            23  O1c O    15.6410  -18.1756
            24  P1b P    12.2123  -15.2455
            25  O2c O    12.1997  -18.0243
            26  O1c O    12.1485  -13.7457
            27  O1c O    10.9267  -15.2265
            28  P1b P    12.2059  -20.8251
            29  O2b O    13.5292  -20.8699
            30  O1c O    12.1485  -22.2891
            31  O1c O    10.9205  -20.8761
            32  C1b C    14.6320  -20.1634
            33  C1d C    15.7347  -20.7999
            34  C1c C    16.8376  -20.1634
            35  C1a C    15.7347  -22.0791
            36  C1a C    15.7221  -19.5346
            37  C5a C    17.9467  -20.7999
            38  O1a O    16.8376  -19.0304
            39  N1b N    19.3778  -20.2390
            40  O5a O    17.9467  -22.0791
            41  C1b C    20.4869  -20.8817
            42  C1b C    21.5898  -20.2390
            43  C5a C    22.6925  -20.8817
            44  N1b N    24.0517  -20.2390
            45  O5a O    22.6925  -22.1546
            46  C1b C    25.1544  -20.8817
            47  C1b C    26.2572  -20.2390
            48  S2a S    27.3599  -20.8817
            49  C5a C    28.4690  -20.2390
            50  C1b C    29.5718  -20.8753
            51  O5a O    28.4690  -19.1060
            52  C1d C    30.6745  -20.2390
            53  C6a C    31.9537  -20.2390
            54  C1a C    30.6745  -19.1060
            55  O1a O    30.6745  -21.8487
            56  O6a O    32.7238  -19.2762
            57  O6a O    32.7938  -21.2781
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   52  50 1 #Up
            52   52  53 1
            53   52  54 1 #Down
            54   52  55 1
            55   53  56 1
            56   53  57 2
            57    7   9 1
            58   10  12 1
            59   14  17 1
///
ENTRY       C01012                      Compound
NAME        (R)-Pantolactone;
            (R)-Pantoyl lactone;
            (3R)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-Furanone
FORMULA     C6H10O3
MASS        130.063
REACTION    R03155 R03156
ENZYME      1.1.1.168       1.1.1.214       1.1.99.27
DBLINKS     CAS: 599-04-2
            PubChem: 4257
            ChEBI: 16719
            3DMET: B00220
            NIKKAJI: J13.798G
ATOM        9
            1   C1z C    13.7900  -17.2200
            2   C1y C    15.1900  -17.2200
            3   C7x C    15.6226  -15.8885
            4   O7x O    14.4900  -15.0656
            5   C1x C    13.3574  -15.8885
            6   O6a O    16.9422  -15.4597
            7   C1a C    12.9671  -18.3526
            8   C1a C    12.4072  -17.0010
            9   O1a O    16.0129  -18.3526
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     1   7 1
            8     1   8 1
            9     2   9 1 #Down
///
ENTRY       C01013                      Compound
NAME        3-Hydroxypropanoate;
            3-Hydroxypropanoic acid;
            3-Hydroxypropionate;
            3-Hydroxypropionic acid;
            Hydracrylic acid
FORMULA     C3H6O3
MASS        90.0317
REACTION    R01608 R03157 R03158
PATHWAY     ko00410  beta-Alanine metabolism
            ko00640  Propanoate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.59        3.1.2.4         6.2.1.-
DBLINKS     CAS: 503-66-2
            PubChem: 4258
            ChEBI: 33404
            LipidBank: DFA0269
            PDB-CCD: 3OH
            3DMET: B00221
            NIKKAJI: J6.213H
ATOM        6
            1   C1b C    22.1306  -17.2454
            2   C6a C    23.3400  -16.5441
            3   C1b C    20.9148  -16.5441
            4   O6a O    24.5495  -17.2454
            5   O6a O    23.3335  -15.1418
            6   O1a O    19.7054  -17.2454
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       C01014                      Compound
NAME        3-Isopropylcatechol
FORMULA     C9H12O2
MASS        152.0837
DBLINKS     CAS: 2138-48-9
            PubChem: 4259
            NIKKAJI: J51.423C
ATOM        11
            1   C8y C    21.5380  -16.5555
            2   C8y C    22.7617  -15.8379
            3   C1c C    21.5315  -17.9457
            4   C8x C    20.3268  -15.8379
            5   C8y C    22.7617  -14.4346
            6   O1a O    23.9663  -16.5362
            7   C1a C    20.3268  -18.6377
            8   C1a C    22.7361  -18.6442
            9   C8x C    20.3268  -14.4346
            10  C8x C    21.5380  -13.7362
            11  O1a O    23.9663  -13.7298
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    9  10 2
///
ENTRY       C01015                      Compound
NAME        4-Hydroxy-L-proline;
            L-Hydroxyproline
FORMULA     C5H9NO3
MASS        131.0582
REACTION    R07146
ENZYME      1.1.1.104
DBLINKS     CAS: 51-35-4
            PubChem: 4260
            ChEBI: 18240
            KNApSAcK: C00001370
            NIKKAJI: J148.015D
ATOM        9
            1   C1y C    22.2873  -15.6249
            2   C1x C    21.1682  -16.4416
            3   N1x N    23.4256  -16.4416
            4   C6a C    22.2873  -14.4392
            5   C1y C    21.5925  -17.7794
            6   C1x C    22.9948  -17.7794
            7   O6a O    23.4963  -13.7380
            8   O6a O    21.0652  -13.7446
            9   O1a O    20.7629  -18.9113
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5   6 1
///
ENTRY       C01016                      Compound
NAME        5'-Phosphomonoester
FORMULA     C5H10O7PR
DBLINKS     PubChem: 4261
ATOM        14
            1   P1b P    24.6401  -15.2892
            2   O2b O    26.0342  -15.2251
            3   O1c O    23.2401  -15.2892
            4   O1c O    24.6459  -13.8892
            5   O1c O    24.6342  -16.6834
            6   C1b C    27.4342  -15.2251
            7   C1y C    28.0875  -16.6425
            8   C1y C    28.5308  -17.9841
            9   O2x O    29.2132  -15.8317
            10  C1y C    29.9482  -17.9841
            11  O1a O    27.8483  -19.0865
            12  C1y C    30.3625  -16.6717
            13  O1a O    30.7824  -19.1041
            14  R   R    31.6982  -16.2400
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1
///
ENTRY       C01017                      Compound
NAME        5-Hydroxytryptophan;
            5-HTP
FORMULA     C11H12N2O3
MASS        220.0848
DBLINKS     CAS: 56-69-9
            PubChem: 4262
            ChEBI: 28171
            KNApSAcK: C00001371
            NIKKAJI: J61.742C
ATOM        16
            1   C8y C    23.1183  -15.8847
            2   C8y C    23.0893  -14.4976
            3   C8y C    24.5404  -16.2286
            4   C8x C    21.8886  -16.5899
            5   N4x N    24.3889  -13.9732
            6   C8x C    21.8886  -13.7983
            7   C8x C    25.2864  -15.0455
            8   C1b C    25.0591  -17.5224
            9   C8y C    20.6765  -15.8906
            10  C8x C    20.6765  -14.4976
            11  C1c C    26.4404  -17.7204
            12  O1a O    19.4701  -16.5899
            13  C6a C    26.9591  -19.0142
            14  N1a N    27.3028  -16.6248
            15  O6a O    28.3343  -19.2124
            16  O6a O    26.0964  -20.1099
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16    5   7 1
            17    9  10 1
///
ENTRY       C01018                      Compound
NAME        6-Deoxy-D-galactose;
            D-Fucose
FORMULA     C6H12O5
MASS        164.0685
REMARK
DBLINKS     CAS: 3615-37-0
            PubChem: 4263
            ChEBI: 2179
            KNApSAcK: C00001118
            3DMET: B04755
            NIKKAJI: J92.795C
ATOM        11
            1   C1y C    25.6143  -16.5488
            2   C1y C    24.4071  -15.8432
            3   C1y C    26.8329  -15.8432
            4   O1a O    25.6200  -17.9484
            5   C1y C    24.4071  -14.4437
            6   O1a O    23.2000  -16.5488
            7   C1y C    26.8329  -14.4437
            8   O1a O    28.0459  -16.5488
            9   O2x O    25.6143  -13.7439
            10  C1a C    23.2000  -13.7496
            11  O1a O    28.0459  -13.7439
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    7   9 1
///
ENTRY       C01019                      Compound
NAME        6-Deoxy-L-galactose;
            L-Fucose
FORMULA     C6H12O5
MASS        164.0685
REMARK
REACTION    R03161 R03162 R03163 R04270 R06118 R08860 R08926
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.122       2.7.1.52        2.7.1.69        3.2.1.51
            3.2.1.63        5.3.1.3         5.3.1.25
DBLINKS     CAS: 2438-80-4
            PubChem: 4264
            ChEBI: 2181
            3DMET: B04756
            NIKKAJI: J92.797J
ATOM        11
            1   C1y C    25.6143  -16.5488
            2   C1y C    24.4071  -15.8432
            3   C1y C    26.8329  -15.8432
            4   O1a O    25.6200  -17.9484
            5   C1y C    24.4071  -14.4437
            6   O1a O    23.2000  -16.5488
            7   C1y C    26.8329  -14.4437
            8   O1a O    28.0459  -16.5488
            9   O2x O    25.6143  -13.7439
            10  C1a C    23.2000  -13.7496
            11  O1a O    28.0459  -13.7439
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Either
            11    7   9 1
///
ENTRY       C01020                      Compound
NAME        6-Hydroxynicotinate;
            6-Hydroxynicotinic acid
FORMULA     C6H5NO3
MASS        139.0269
REMARK
REACTION    R00047 R01720 R03164 R07221 R08764
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      1.3.7.1         1.14.13.-       1.14.99.-       1.17.1.5
            1.17.3.3
DBLINKS     CAS: 5006-66-6
            PubChem: 4265
            ChEBI: 16168
            KNApSAcK: C00007415
            3DMET: B00222
            NIKKAJI: J208I
ATOM        10
            1   C8y C    28.0899  -16.4818
            2   C6a C    29.2327  -17.1111
            3   C8x C    26.8705  -17.1940
            4   C8x C    28.0899  -15.0697
            5   O6a O    29.2327  -18.5740
            6   O6a O    30.4394  -16.4051
            7   C8x C    25.6575  -16.4818
            8   N5x N    26.8705  -14.3765
            9   C8y C    25.6575  -15.0697
            10  O1a O    24.4508  -14.3765
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2
///
ENTRY       C01021                      Compound
NAME        Aromatic amino acid;
            Aromatic L-amino acid
FORMULA     C3H6NO2R
COMMENT     R=aromatic group
REACTION    R03120 R03121
ENZYME      2.6.1.57        2.6.1.60
DBLINKS     PubChem: 4266
            ChEBI: 33856
ATOM        7
            1   C1c C    26.5594  -21.7056
            2   C6a C    27.7664  -21.0001
            3   N1a N    26.5594  -23.1050
            4   C1b C    25.3407  -21.0061
            5   O6a O    28.9734  -21.6939
            6   O6a O    27.7606  -19.5950
            7   R   R    24.1283  -21.7061
BOND        6
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     4   7 1
///
ENTRY       C01022                      Compound
NAME        Caldesmon phosphate
REACTION    R02884 R02885
ENZYME      2.7.11.17       3.1.3.55
DBLINKS     PubChem: 4267
///
ENTRY       C01023                      Compound
NAME        Dihydrostreptomycin
FORMULA     C21H41N7O12
MASS        583.2813
REMARK      Same as: D07840
DBLINKS     CAS: 128-46-1
            PubChem: 4268
            ChEBI: 38291
            NIKKAJI: J10.276H
ATOM        40
            1   C1y C    23.7241  -20.7903
            2   C1y C    23.7241  -22.1704
            3   C1y C    24.9661  -22.8603
            4   C1y C    26.1391  -22.1704
            5   O2x O    26.1391  -20.7903
            6   C1y C    24.9661  -20.1004
            7   O2a O    24.9661  -18.7204
            8   N1b N    22.5511  -20.1004
            9   O1a O    24.9661  -24.2403
            10  C1b C    27.6564  -22.8603
            11  O1a O    22.5511  -22.8603
            12  C1y C    27.3804  -16.5814
            13  C1y C    27.3804  -17.9614
            14  C1y C    28.6224  -18.6514
            15  C1y C    29.7954  -17.9614
            16  C1y C    29.7954  -16.5814
            17  C1y C    28.6224  -15.8914
            18  O1a O    30.9684  -15.8914
            19  O2a O    25.8632  -15.8914
            20  O1a O    28.6224  -20.0314
            21  N1b N    28.6224  -14.5114
            22  O1a O    26.2075  -18.6514
            23  N1b N    30.9684  -18.6514
            24  C1y C    24.1381  -17.6165
            25  C1y C    24.5521  -16.3054
            26  O2x O    23.4482  -15.4774
            27  C1y C    22.3440  -16.3054
            28  C1z C    22.7581  -17.6165
            29  C1a C    21.0331  -15.8914
            30  C1b C    21.9302  -18.7204
            31  C2c C    29.7954  -13.8214
            32  N2a N    29.7954  -12.4415
            33  N1a N    30.9684  -14.5114
            34  C1a C    21.3781  -20.7903
            35  O1a O    28.8984  -22.1704
            36  C2c C    30.9684  -20.3757
            37  N1a N    29.7954  -21.0658
            38  N2a N    32.1413  -21.0658
            39  O1a O    20.5501  -18.5825
            40  O1a O    22.7581  -18.9963
BOND        42
            1     1   2 1
            2    13  22 1 #Up
            3     4  10 1 #Up
            4    15  23 1 #Up
            5     2   3 1
            6     2  11 1 #Up
            7     3   4 1
            8     4   5 1
            9     5   6 1
            10   24  25 1
            11   25  26 1
            12   26  27 1
            13   27  28 1
            14   28  24 1
            15   24   7 1 #Down
            16    6   1 1
            17   27  29 1 #Down
            18   28  30 1 #Up
            19   25  19 1 #Up
            20    6   7 1 #Down
            21   21  31 1
            22   12  13 1
            23   31  32 2
            24   13  14 1
            25   31  33 1
            26   14  15 1
            27    8  34 1
            28   15  16 1
            29   10  35 1
            30   16  17 1
            31   23  36 1
            32   17  12 1
            33   36  37 1
            34   36  38 2
            35   16  18 1 #Down
            36   30  39 1
            37    1   8 1 #Down
            38   28  40 1
            39   12  19 1 #Down
            40   14  20 1 #Down
            41    3   9 1 #Down
            42   17  21 1 #Up
///
ENTRY       C01024                      Compound
NAME        Hydroxymethylbilane
FORMULA     C40H46N4O17
MASS        854.2858
REACTION    R00084 R03165 R03166
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.61        4.2.1.75
DBLINKS     CAS: 71861-60-4
            PubChem: 4269
            ChEBI: 16645
            KNApSAcK: C00007374
            3DMET: B00223
            NIKKAJI: J618.630K
ATOM        61
            1   C8y C    30.2460  -15.2565
            2   C8y C    30.9376  -14.0350
            3   C1b C    30.9762  -16.5104
            4   N4x N    28.8630  -15.2760
            5   C8y C    30.0779  -13.1431
            6   C1b C    32.3336  -13.8605
            7   C8y C    30.2978  -17.7059
            8   C8y C    28.8630  -13.8542
            9   C1b C    30.2719  -11.7537
            10  C1b C    32.8764  -12.5615
            11  C8y C    31.0087  -18.9210
            12  N4x N    28.8435  -17.7189
            13  C1b C    27.6285  -13.1496
            14  C6a C    29.1667  -10.8876
            15  C6a C    34.2725  -12.3870
            16  C8y C    30.0586  -19.8388
            17  C1b C    32.4046  -19.1084
            18  C8y C    28.8435  -19.1407
            19  C8y C    26.4136  -13.8542
            20  O6a O    29.3606   -9.4980
            21  O6a O    27.8612  -11.4240
            22  O6a O    35.1191  -13.5050
            23  O6a O    34.8153  -11.0880
            24  C1b C    30.2331  -21.2348
            25  C6a C    32.9346  -20.4075
            26  C1b C    27.6092  -19.8581
            27  C8y C    25.1985  -13.1496
            28  N4x N    26.4136  -15.2760
            29  C1b C    29.1149  -22.0814
            30  O6a O    32.0686  -21.5191
            31  O6a O    34.3306  -20.5949
            32  C8y C    26.3877  -19.1407
            33  C8y C    24.3002  -14.0480
            34  C1b C    25.0111  -11.7537
            35  C8y C    24.9916  -15.2694
            36  C6a C    29.2830  -23.4773
            37  C8y C    25.1661  -19.8259
            38  N4x N    26.4136  -17.7254
            39  C1b C    22.9040  -13.8669
            40  C1b C    26.1227  -10.9005
            41  C1b C    24.2743  -16.4911
            42  O6a O    28.1585  -24.3175
            43  O6a O    30.5821  -24.0203
            44  C8y C    24.2872  -18.9403
            45  C1b C    24.9657  -21.2153
            46  C8x C    24.9916  -17.7254
            47  C6a C    22.3676  -12.5679
            48  C6a C    25.9416   -9.5046
            49  O1a O    22.8652  -16.4716
            50  C1b C    22.8977  -19.1214
            51  C6a C    23.6667  -21.7453
            52  O6a O    23.2273  -11.4563
            53  O6a O    20.9717  -12.3804
            54  O6a O    27.0598   -8.6514
            55  O6a O    24.6426   -8.9746
            56  C1b C    22.0445  -18.0032
            57  O6a O    22.5616  -20.8729
            58  O6a O    23.4729  -23.1349
            59  C6a C    20.6486  -18.1842
            60  O6a O    19.8020  -17.0661
            61  O6a O    20.1122  -19.4833
BOND        64
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   19  27 2
            27   19  28 1
            28   24  29 1
            29   25  30 1
            30   25  31 2
            31   26  32 1
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   32  37 2
            37   32  38 1
            38   33  39 1
            39   34  40 1
            40   35  41 1
            41   36  42 1
            42   36  43 2
            43   37  44 1
            44   37  45 1
            45   38  46 1
            46   39  47 1
            47   40  48 1
            48   41  49 1
            49   44  50 1
            50   45  51 1
            51   47  52 1
            52   47  53 2
            53   48  54 1
            54   48  55 2
            55   50  56 1
            56   51  57 1
            57   51  58 2
            58   56  59 1
            59   59  60 1
            60   59  61 2
            61    5   8 2
            62   16  18 2
            63   33  35 2
            64   44  46 2
///
ENTRY       C01025                      Compound
NAME        Lipid hydroperoxide
FORMULA     HO2R
COMMENT     R=an aliphatic chain with chain-length greater than C10
REACTION    R03167
ENZYME      1.11.1.12
DBLINKS     PubChem: 4270
ATOM        3
            1   O2a O    22.1760  -16.5852
            2   R   R    21.0254  -15.7825
            3   O1a O    23.3173  -15.7793
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C01026                      Compound
NAME        N,N-Dimethylglycine;
            Dimethylglycine
FORMULA     C4H9NO2
MASS        103.0633
REACTION    R01564 R01565 R02821 R07243 R07244
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko01100  Metabolic pathways
ENZYME      1.5.3.10        1.5.99.2        2.1.1.5         2.1.1.156
            2.1.1.157       2.1.1.161       2.1.1.162
DBLINKS     CAS: 1118-68-9
            PubChem: 4271
            ChEBI: 17724
            PDB-CCD: DMG
            3DMET: B00224
            NIKKAJI: J135.420E
ATOM        7
            1   C6a C    28.6300  -16.8700
            2   C1b C    27.4400  -17.5700
            3   O6a O    28.6300  -15.3300
            4   O6a O    29.6800  -17.5000
            5   N1c N    26.3200  -16.8700
            6   C1a C    25.2000  -17.5700
            7   C1a C    26.3200  -15.3300
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     5   7 1
///
ENTRY       C01028                      Compound
NAME        N6-Hydroxy-L-lysine
FORMULA     C6H14N2O3
MASS        162.1004
REACTION    R00448 R03168
PATHWAY     ko00310  Lysine degradation
ENZYME      1.14.13.59      2.3.1.102
DBLINKS     PubChem: 4272
            ChEBI: 16570
            3DMET: B01367
            NIKKAJI: J35.840A
ATOM        11
            1   O1b O    17.0800  -18.8300
            2   N1b N    18.2924  -18.1300
            3   C1b C    19.5049  -18.8300
            4   C1b C    20.7173  -18.1300
            5   C1b C    21.9297  -18.8300
            6   C1b C    23.1422  -18.1300
            7   C1c C    24.3546  -18.8300
            8   C6a C    25.5670  -18.1300
            9   O6a O    26.7795  -18.8300
            10  O6a O    25.5670  -16.7301
            11  N1a N    24.3546  -20.2300
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    7  11 1 #Up
///
ENTRY       C01029                      Compound
NAME        N8-Acetylspermidine
FORMULA     C9H21N3O
MASS        187.1685
REACTION    R07300 R09075
ENZYME      1.5.3.15        3.5.1.48
DBLINKS     CAS: 13431-24-8
            PubChem: 4273
            ChEBI: 27911
            NIKKAJI: J362.759D
ATOM        13
            1   C1a C    16.4500  -20.2300
            2   C5a C    17.6624  -19.5300
            3   N1b N    18.8749  -20.2300
            4   C1b C    20.0873  -19.5300
            5   C1b C    21.2997  -20.2300
            6   C1b C    22.5122  -19.5300
            7   C1b C    23.7246  -20.2300
            8   N1b N    24.9370  -19.5300
            9   C1b C    26.1495  -20.2300
            10  C1b C    27.3619  -19.5300
            11  C1b C    28.5744  -20.2300
            12  N1a N    29.7868  -19.5300
            13  O5a O    17.6624  -18.1302
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    2  13 2
///
ENTRY       C01031                      Compound
NAME        S-Formylglutathione
FORMULA     C11H17N3O7S
MASS        335.0787
REACTION    R00527 R06983 R07140
PATHWAY     ko00680  Methane metabolism
ENZYME      1.1.1.284       3.1.2.12
DBLINKS     CAS: 50409-81-9
            PubChem: 4274
            ChEBI: 16225
            3DMET: B01368
            NIKKAJI: J1.171.612A
ATOM        22
            1   C1c C    28.4354  -15.2951
            2   C5a C    29.6033  -14.6243
            3   N1b N    27.2613  -14.6243
            4   C1b C    28.4541  -16.8980
            5   N1b N    31.0012  -15.6120
            6   O5a O    29.6033  -13.4106
            7   C5a C    26.0933  -15.2951
            8   S2a S    27.1557  -17.6496
            9   C1b C    24.9192  -14.6243
            10  O5a O    26.0933  -16.7199
            11  C4a C    27.1557  -18.9977
            12  C1b C    23.7512  -15.2951
            13  O4a O    25.9877  -19.6749
            14  C1c C    22.5836  -14.6243
            15  C6a C    21.4093  -15.2951
            16  N1a N    22.5836  -13.2700
            17  O6a O    20.2414  -14.6181
            18  O6a O    21.4155  -16.7199
            19  C1b C    32.2399  -14.9077
            20  C6a C    33.4636  -15.6141
            21  O6a O    34.6872  -14.9077
            22  O6a O    33.4636  -17.0268
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 1 #Up
            16   15  17 1
            17   15  18 2
            18    5  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
///
ENTRY       C01032                      Compound
NAME        alpha-L-Arabinoside
FORMULA     C5H9O5R
DBLINKS     PubChem: 4275
            ChEBI: 35376
ATOM        11
            1   C1y C    22.6825  -14.7953
            2   C1y C    22.6890  -16.1869
            3   O2x O    21.4870  -14.0994
            4   O2a O    23.8718  -14.1057
            5   C1y C    21.5059  -16.8827
            6   O1a O    23.8845  -16.8701
            7   C1x C    20.2850  -14.8079
            8   R   R    25.2193  -14.9216
            9   C1y C    20.2915  -16.1996
            10  O1a O    21.5123  -18.2555
            11  O1a O    19.1084  -16.8954
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1 #Up
            11    7   9 1
///
ENTRY       C01033                      Compound
NAME        2-Methylbutanoyl-CoA;
            2-Methylbutyryl-CoA
FORMULA     C26H44N7O17P3S
MASS        851.1727
REACTION    R03169 R03173 R06480 R06481
PATHWAY     ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.52        1.3.99.12
DBLINKS     PubChem: 4276
            ChEBI: 15477
            3DMET: B04757
            NIKKAJI: J1.204.889K
ATOM        54
            1   N4y N     0.7414    2.7862
            2   C1y C     0.4276    1.4862
            3   C8y C    -0.5724    2.7862
            4   C8x C     0.7414    3.5448
            5   C1y C     0.2000    0.7793
            6   O2x O    -0.1931    1.9345
            7   C8y C    -0.5724    3.5448
            8   N5x N    -1.2276    2.4035
            9   N5x N     0.0862    3.9276
            10  C1y C    -0.5655    0.7793
            11  O1a O     0.6448    0.1724
            12  C1y C    -0.8034    1.4966
            13  C8y C    -1.2276    3.9207
            14  C8x C    -1.8793    2.7862
            15  O2b O    -0.9483    0.2414
            16  C1b C    -1.5035    1.7172
            17  N5x N    -1.8793    3.5448
            18  N1a N    -1.2310    4.6724
            19  P1b P    -1.7448    0.2483
            20  O2b O    -2.5310    1.2310
            21  O1c O    -1.6897    0.9621
            22  O1c O    -2.4793    0.2276
            23  O1c O    -1.7517   -0.5069
            24  P1b P    -3.7276    1.2172
            25  O2c O    -3.7276   -0.3690
            26  O1c O    -3.7207    1.9759
            27  O1c O    -4.4793    1.2310
            28  P1b P    -3.7207   -1.9000
            29  O2b O    -2.9414   -1.8828
            30  O1c O    -3.7345   -2.7862
            31  O1c O    -4.4759   -1.8862
            32  C1b C    -2.2931   -1.5103
            33  C1d C    -1.6448   -1.8862
            34  C1c C    -0.9966   -1.5103
            35  C1a C    -1.6379   -2.6172
            36  C1a C    -1.6621   -1.1103
            37  C5a C    -0.3448   -1.8862
            38  O1a O    -0.9966   -0.7586
            39  N1b N     0.3034   -1.5103
            40  O5a O    -0.3448   -2.6345
            41  C1b C     0.9517   -1.8828
            42  C1b C     1.6035   -1.5103
            43  C5a C     2.2517   -1.8828
            44  N1b N     2.9000   -1.5103
            45  O5a O     2.2517   -2.6345
            46  C1b C     3.5517   -1.8828
            47  C1b C     4.2000   -1.5103
            48  S2a S     4.8483   -1.8828
            49  C5a C     5.5000   -1.5103
            50  C1c C     6.1483   -1.8828
            51  O5a O     5.5000   -0.7586
            52  C1b C     6.8000   -1.5103
            53  C1a C     6.1483   -2.6345
            54  C1a C     7.4483   -1.8828
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54    7   9 1
            55   10  12 1
            56   14  17 1
///
ENTRY       C01034                      Compound
NAME        3-Oxo-delta5-steroid
FORMULA     C19H28O
MASS        272.214
COMMENT     generic compound in reaction hierarchy
REACTION    R02644 R03176
ENZYME      1.1.1.145       5.3.3.1
DBLINKS     PubChem: 4277
            NIKKAJI: J81.477F
ATOM        20
            1   C1y C    27.5395  -16.4628
            2   C1y C    28.7458  -17.1601
            3   C1z C    26.3459  -17.1664
            4   C1x C    27.5269  -15.0682
            5   C1y C    29.9582  -16.4502
            6   C1x C    28.7584  -18.5548
            7   C2y C    26.3459  -18.5485
            8   C1x C    25.1460  -16.4815
            9   C1a C    26.3080  -15.5832
            10  C1x C    28.7394  -14.3583
            11  C1z C    29.9643  -15.0556
            12  C2x C    27.5521  -19.2458
            13  C1x C    25.1460  -19.2458
            14  C1x C    23.9650  -17.1664
            15  C1a C    29.9582  -13.6162
            16  C5x C    23.9650  -18.5485
            17  O5x O    22.7777  -19.2269
            18  C1x C    32.3830  -16.4610
            19  C1x C    32.3892  -15.0664
            20  C1x C    31.1799  -14.3610
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   11  15 1
            15   13  16 1
            16   16  17 2
            17    7  12 2
            18   10  11 1
            19   14  16 1
            20    5  18 1
            21   18  19 1
            22   19  20 1
            23   11  20 1
///
ENTRY       C01035                      Compound
NAME        4-Guanidinobutanoate;
            4-Guanidinobutyric acid
FORMULA     C5H11N3O2
MASS        145.0851
REACTION    R01989 R01990 R03177 R03180
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.54        2.1.4.1         3.5.1.4         3.5.3.7
DBLINKS     PubChem: 4278
            ChEBI: 15728
            3DMET: B00225
            NIKKAJI: J196.182I
ATOM        10
            1   N1a N    23.2400  -16.1000
            2   C2c C    24.4300  -16.8000
            3   N1b N    25.6900  -16.1000
            4   C1b C    26.8800  -16.8000
            5   C1b C    28.0700  -16.1000
            6   C1b C    29.3300  -16.8000
            7   C6a C    30.5200  -16.1000
            8   O6a O    31.7100  -16.8000
            9   N2a N    24.4300  -18.2000
            10  O6a O    30.5200  -14.7000
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 2
            9     7  10 2
///
ENTRY       C01036                      Compound
NAME        4-Maleylacetoacetate;
            4-Maleylacetoacetic acid
FORMULA     C8H8O6
MASS        200.0321
REACTION    R02519 R03181
PATHWAY     ko00350  Tyrosine metabolism
            ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.5       5.2.1.2
DBLINKS     CAS: 5698-52-2
            PubChem: 4279
            ChEBI: 47904
            KNApSAcK: C00007508
            3DMET: B00226
            NIKKAJI: J906.081B
ATOM        14
            1   C5a C    23.8966  -21.7895
            2   C1b C    25.1073  -22.4913
            3   C1b C    23.8966  -20.3917
            4   O5a O    22.6859  -22.4913
            5   C5a C    25.1073  -23.8893
            6   C6a C    25.1073  -19.6898
            7   C2b C    23.8966  -24.5911
            8   O5a O    26.3239  -24.5911
            9   O6a O    26.3239  -20.3917
            10  O6a O    25.1073  -18.2920
            11  C2b C    23.8966  -25.9889
            12  C6a C    25.1073  -26.6908
            13  O6a O    26.3239  -25.9889
            14  O6a O    25.1073  -28.0886
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 2
            10    7  11 2
            11   11  12 1
            12   12  13 1
            13   12  14 2
///
ENTRY       C01037                      Compound
NAME        7,8-Diaminononanoate
FORMULA     C9H20N2O2
MASS        188.1525
REACTION    R03182 R03231
PATHWAY     ko00780  Biotin metabolism
            ko01100  Metabolic pathways
ENZYME      2.6.1.62        6.3.3.3
DBLINKS     PubChem: 4280
            ChEBI: 2247
            KNApSAcK: C00000759
            3DMET: B04758
            NIKKAJI: J511.020C
ATOM        13
            1   C1b C    20.3270  -16.5126
            2   C1c C    19.1109  -15.8113
            3   C1b C    21.5368  -15.8113
            4   C1c C    17.9012  -16.5126
            5   N1a N    19.1109  -14.4149
            6   C1b C    22.7465  -16.5126
            7   C1a C    17.9012  -18.0553
            8   N1a N    16.6914  -15.8113
            9   C1b C    23.9626  -15.8113
            10  C1b C    25.1724  -16.5126
            11  C6a C    26.3885  -15.8113
            12  O6a O    27.5983  -16.5191
            13  O6a O    26.3822  -14.4849
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C01038                      Compound
NAME        Coagulation Factor X
DBLINKS     CAS: 9001-29-0
            PubChem: 4281
            NIKKAJI: J2.364.759A
///
ENTRY       C01040                      Compound
NAME        L-Gulono-1,4-lactone;
            L-Gulono-gamma-lactone;
            gamma-Gulonolactone;
            L-Gulonic acid gamma-lactone;
            L-Gulonolactone
FORMULA     C6H10O6
MASS        178.0477
REACTION    R02933 R03183 R03184
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.20        1.1.3.8         3.1.1.17        3.1.1.25
DBLINKS     CAS: 1128-23-0
            PubChem: 4282
            ChEBI: 17587
            3DMET: B01369
            NIKKAJI: J208.558E
ATOM        12
            1   C1y C    27.1164  -16.3625
            2   C1y C    27.5779  -17.6710
            3   O7x O    28.2433  -15.5344
            4   C1c C    25.8138  -15.9693
            5   C1y C    28.9701  -17.6710
            6   O1a O    26.7443  -18.8234
            7   C7x C    29.3692  -16.3684
            8   C1b C    25.4905  -14.5819
            9   O1a O    24.7728  -16.8778
            10  O1a O    29.8437  -18.8084
            11  O6a O    30.7253  -15.9053
            12  O1a O    24.1448  -14.1620
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1 #Up
            10    7  11 2
            11    8  12 1
            12    5   7 1
///
ENTRY       C01041                      Compound
NAME        Monodehydroascorbate;
            Monodehydroascorbate radical;
            Ascorbate radical;
            Semidehydroascorbic acid
FORMULA     C6H7O6
MASS        175.0243
REACTION    R00095 R00645 R03147 R03185 R03186
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko01100  Metabolic pathways
ENZYME      1.6.5.4         1.10.2.1        1.14.-.-
DBLINKS     PubChem: 4283
            ChEBI: 16504
ATOM        12
            1   C1y C    15.9243  -18.0563
            2   C2y C    16.1884  -18.8383
            3   O7x O    16.5942  -17.5692
            4   C1c C    15.1393  -17.8037
            5   C2y C    17.0174  -18.8383
            6   O1a O    15.7170  -19.5123 #^
            7   C7x C    17.2694  -18.0659
            8   C1b C    14.6438  -18.4651
            9   O1a O    14.8856  -17.0169
            10  O1a O    17.5142  -19.5063
            11  O6a O    17.8506  -17.4769
            12  O1a O    13.8202  -18.3686
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 2
            11    8  12 1
            12    5   7 1
///
ENTRY       C01042                      Compound
NAME        N-Acetyl-L-aspartate
FORMULA     C6H9NO5
MASS        175.0481
REACTION    R00487 R00488
PATHWAY     ko00250  Alanine, aspartate and glutamate metabolism
ENZYME      2.3.1.17        3.5.1.15
DBLINKS     PubChem: 4284
            ChEBI: 16953
            3DMET: B00227
            NIKKAJI: J62.824G
ATOM        12
            1   C1c C    22.9955  -15.4091
            2   C1b C    21.7971  -14.8005
            3   N1b N    22.9955  -17.0845
            4   C6a C    24.2002  -14.8005
            5   C6a C    20.2323  -15.5575
            6   C5a C    24.1691  -17.7551
            7   O6a O    25.3552  -15.5083
            8   O6a O    24.2002  -13.5541
            9   O6a O    20.2323  -17.0980
            10  O6a O    18.9967  -14.9490
            11  C1a C    25.3365  -17.0782
            12  O5a O    24.1691  -19.1787
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
///
ENTRY       C01043                      Compound
NAME        N-Carbamoylsarcosine
FORMULA     C4H8N2O3
MASS        132.0535
REACTION    R01563 R03187
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      3.5.1.59        3.5.2.14
DBLINKS     PubChem: 4285
            ChEBI: 15737
            PDB-CCD: CMS
            3DMET: B00228
ATOM        9
            1   N1c N    26.2854  -15.7620
            2   C1b C    27.4982  -15.0680
            3   C5a C    26.2854  -17.1671
            4   C1a C    25.0785  -15.0680
            5   C6a C    28.7111  -15.7620
            6   N1a N    27.5041  -17.8668
            7   O5a O    25.0725  -17.8668
            8   O6a O    28.7111  -17.1671
            9   O6a O    29.9238  -15.0680
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C01044                      Compound
NAME        N-Formyl-L-aspartate
FORMULA     C5H7NO5
MASS        161.0324
REACTION    R00526 R03188
PATHWAY     ko00340  Histidine metabolism
ENZYME      3.5.1.8         3.5.1.15        3.5.3.5
DBLINKS     CAS: 19427-28-2
            PubChem: 4286
            ChEBI: 48429
            3DMET: B00229
            NIKKAJI: J242.809A
ATOM        11
            1   O6a O    18.8300  -18.6900
            2   C6a C    17.6400  -19.3900
            3   C1b C    16.3800  -18.6900
            4   C1c C    15.1900  -19.3900
            5   C6a C    14.0000  -18.6900
            6   O6a O    12.7400  -19.3900
            7   O6a O    17.6400  -20.7900
            8   O6a O    14.0000  -17.2900
            9   N1b N    15.1900  -20.7900
            10  C4a C    14.0000  -21.4900
            11  O4a O    14.0000  -22.8900
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
            8     4   9 1 #Down
            9     9  10 1
            10   10  11 2
///
ENTRY       C01045                      Compound
NAME        N-Formyl-L-glutamate
FORMULA     C6H9NO5
MASS        175.0481
REACTION    R00525 R02286 R03189
PATHWAY     ko00340  Histidine metabolism
ENZYME      2.1.2.5         3.5.1.68        3.5.3.13
DBLINKS     PubChem: 4287
            ChEBI: 48309
            3DMET: B00230
            NIKKAJI: J195.329J
ATOM        12
            1   C1c C    23.4992  -15.4007
            2   C1b C    22.3076  -14.7926
            3   N1b N    23.4992  -16.8592
            4   C6a C    24.7093  -14.7926
            5   C1b C    20.7376  -15.8227
            6   C4a C    24.6721  -17.5355
            7   O6a O    25.8574  -15.5000
            8   O6a O    24.7093  -13.6170
            9   C6a C    19.5336  -15.2207
            10  O4a O    24.6782  -18.8822
            11  O6a O    19.5523  -13.9113
            12  O6a O    18.4104  -15.9717
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    9  11 1
            11    9  12 2
///
ENTRY       C01046                      Compound
NAME        N-Methyl-L-glutamate;
            N-Methyl-L-glutamic acid
FORMULA     C6H11NO4
MASS        161.0688
REACTION    R00609 R01586
PATHWAY     ko00680  Methane metabolism
ENZYME      1.5.99.5        2.1.1.21
DBLINKS     PubChem: 4288
            ChEBI: 16440
            3DMET: B01370
            NIKKAJI: J253.918G
ATOM        11
            1   O6a O    21.5600  -20.4400
            2   C6a C    20.3700  -19.7400
            3   C1b C    19.1100  -20.4400
            4   C1b C    17.9200  -19.7400
            5   C1c C    16.7300  -20.4400
            6   C6a C    15.4700  -19.7400
            7   O6a O    14.2800  -20.4400
            8   O6a O    20.3700  -18.3400
            9   O6a O    15.4700  -18.3400
            10  N1b N    16.7300  -21.8400
            11  C1a C    17.9200  -22.5400
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     6   9 2
            9     5  10 1 #Down
            10   10  11 1
///
ENTRY       C01047                      Compound
NAME        N5-Ethyl-L-glutamine;
            L-Theanine
FORMULA     C7H14N2O3
MASS        174.1004
REACTION    R02929 R02930
ENZYME      3.5.1.65        6.3.1.6
DBLINKS     CAS: 3081-61-6
            PubChem: 4289
            ChEBI: 17394
            NIKKAJI: J3.047C
ATOM        12
            1   O6a O    11.6900  -19.1100
            2   C6a C    12.9024  -18.4100
            3   C1c C    14.1149  -19.1100
            4   C1b C    15.3273  -18.4100
            5   C1b C    16.5397  -19.1100
            6   C5a C    17.7522  -18.4100
            7   N1b N    18.9646  -19.1100
            8   C1b C    20.1770  -18.4100
            9   C1a C    21.3895  -19.1100
            10  O6a O    12.9024  -17.0102
            11  O5a O    17.7522  -17.0103
            12  N1a N    14.1149  -20.5098
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     2  10 2
            10    6  11 2
            11    3  12 1 #Down
///
ENTRY       C01048                      Compound
NAME        Polyprenyl phosphate
FORMULA     C5H11O4P(C5H8)n
REMARK
REACTION    R03190
ENZYME      2.4.1.78
DBLINKS     PubChem: 4290
            ChEBI: 16460
            LipidBank: IIP0060
ATOM        15
            1   C1a C    20.7200  -16.8000
            2   C2c C    21.9324  -16.1000
            3   C2b C    23.1449  -16.8000
            4   C1b C    24.3573  -16.1000
            5   C1b C    25.5697  -16.8000
            6   C2c C    26.7822  -16.1000
            7   C2b C    27.9946  -16.8000
            8   C1b C    29.2070  -16.1000
            9   O2b O    31.3295  -16.8000
            10  C1a C    21.9324  -14.7002
            11  C1a C    26.7822  -14.7003
            12  P1b P    32.7295  -16.8000
            13  O1c O    34.1295  -16.8000
            14  O1c O    32.7295  -15.4003
            15  O1c O    32.7295  -18.1997
BOND        14
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     2  10 1
            10    6  11 1
            11    9  12 1
            12   12  13 1
            13   12  14 1
            14   12  15 2
BRACKET     1    25.2000  -17.4300   25.2000  -15.4000
            1    29.6800  -15.2600   29.6800  -17.3600
            1  n
  ORIGINAL  1    5   6   7   8  11
  REPEAT    1
///
ENTRY       C01050                      Compound
NAME        UDP-N-acetylmuramate;
            UDP-N-acetylmuramic acid;
            UDP-MurNAc
FORMULA     C20H31N3O19P2
MASS        679.1027
REACTION    R03191 R03192 R03193
PATHWAY     ko00471  D-Glutamine and D-glutamate metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.158       6.3.2.8
DBLINKS     PubChem: 4292
            ChEBI: 17882
            KNApSAcK: C00019555
            3DMET: B04759
            NIKKAJI: J710.466I
ATOM        44
            1   C1y C    32.8261  -22.2731
            2   C1y C    32.8261  -23.6604
            3   O2x O    31.6196  -21.5793
            4   O2b O    34.0153  -21.5793
            5   C1y C    31.6196  -24.3539
            6   N1b N    34.0153  -24.3365
            7   C1y C    30.4364  -22.2731
            8   P1b P    35.3909  -21.5793
            9   C1y C    30.4364  -23.6604
            10  O2a O    31.6137  -25.7238
            11  C5a C    33.9919  -25.7470
            12  C1b C    29.2472  -21.5793
            13  O2c O    36.7606  -21.5793
            14  O1c O    35.3909  -22.9550
            15  O1c O    35.3909  -20.2096
            16  O1a O    29.2472  -24.3365
            17  C1c C    30.4364  -26.4117
            18  C1a C    35.2043  -26.3941
            19  O5a O    32.8261  -26.4000
            20  O1a O    29.2472  -20.2096
            21  P1b P    38.1363  -21.5793
            22  C6a C    30.4305  -27.6706
            23  C1a C    29.2472  -25.7179
            24  O2b O    39.5062  -21.5852
            25  O1c O    38.1246  -22.9550
            26  O1c O    38.1363  -20.2096
            27  O6a O    29.2005  -28.4982
            28  O6a O    31.5847  -28.5041
            29  C1b C    39.7976  -22.9259
            30  C1y C    41.1033  -23.3397
            31  O2x O    42.1991  -22.5528
            32  C1y C    41.5521  -24.6513
            33  C1y C    43.3240  -23.3688
            34  C1y C    42.9219  -24.6513
            35  O1a O    40.7478  -25.7646
            36  N4y N    44.3966  -21.1364
            37  O1a O    43.7378  -25.7587
            38  C8y C    43.2133  -20.4310
            39  C8x C    45.6089  -20.4310
            40  N4x N    43.2133  -19.0437
            41  O5x O    42.0242  -21.1072
            42  C8x C    45.6089  -19.0437
            43  C8y C    44.4023  -18.3618
            44  O5x O    44.4023  -16.9862
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  29 1 #Up
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1 #Down
            35   33  36 1 #Up
            36   34  37 1 #Down
            37   36  38 1
            38   36  39 1
            39   38  40 1
            40   38  41 2
            41   39  42 2
            42   40  43 1
            43   43  44 2
            44    7   9 1
            45   33  34 1
            46   42  43 1
///
ENTRY       C01051                      Compound
NAME        Uroporphyrinogen III
FORMULA     C40H44N4O16
MASS        836.2752
REACTION    R03165 R03194 R03195 R03197 R07237
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.107       4.1.1.37        4.2.1.75
DBLINKS     CAS: 1976-85-8
            PubChem: 4293
            ChEBI: 15437
            KNApSAcK: C00007373
            3DMET: B00231
            NIKKAJI: J39.044E
ATOM        60
            1   C8y C    28.3139  -19.3461
            2   C8y C    29.5434  -20.0104
            3   N4x N    28.5761  -17.9769
            4   C1x C    27.0668  -19.8707
            5   C8y C    30.5514  -19.0548
            6   C1b C    29.6774  -21.3973
            7   C8y C    29.9512  -17.7903
            8   C8y C    25.7965  -19.3928
            9   C1b C    31.8916  -18.6819
            10  C1b C    30.9534  -21.9684
            11  C1x C    30.5164  -16.5026
            12  C8y C    24.5553  -20.0337
            13  N4x N    25.5692  -18.0118
            14  C6a C    32.8881  -19.6608
            15  C6a C    31.0817  -23.3610
            16  C8y C    29.9978  -15.2031
            17  C8y C    23.5531  -19.0548
            18  C1b C    24.5437  -21.4322
            19  C8y C    24.1883  -17.8079
            20  O6a O    34.2341  -19.2937
            21  O6a O    32.5385  -21.0127
            22  O6a O    29.9337  -24.1710
            23  O6a O    32.3695  -23.9437
            24  C8y C    30.5456  -13.9153
            25  N4x N    28.6109  -15.0691
            26  C1b C    22.1546  -19.0781
            27  C1b C    23.3260  -22.1315
            28  C1x C    23.5240  -16.5376
            29  C8y C    29.5142  -13.0006
            30  C1b C    31.9442  -13.9096
            31  C8y C    28.3022  -13.7056
            32  C6a C    21.4729  -20.2960
            33  C6a C    23.3200  -23.5300
            34  C8y C    24.1883  -15.2439
            35  C1b C    29.5084  -11.5904
            36  C1b C    32.6317  -12.6976
            37  C1x C    27.0668  -13.1813
            38  O6a O    20.0803  -20.3134
            39  O6a O    22.1895  -21.4905
            40  O6a O    22.1081  -24.2234
            41  O6a O    24.5553  -24.2526
            42  C8y C    23.5531  -13.9853
            43  N4x N    25.5751  -15.0284
            44  C6a C    30.7146  -10.8912
            45  C6a C    34.0710  -12.6917
            46  C8y C    25.8024  -13.6649
            47  C8y C    24.5612  -13.0123
            48  C1b C    22.1546  -13.9736
            49  O6a O    30.7087   -9.4984
            50  O6a O    31.9208  -11.5845
            51  O6a O    34.7819  -11.4448
            52  O6a O    34.7936  -13.9270
            53  C1b C    24.5729  -11.6195
            54  C6a C    21.4612  -12.7617
            55  C1b C    23.3724  -10.9028
            56  O6a O    20.0686  -12.7557
            57  O6a O    22.1662  -11.5612
            58  C6a C    23.3957   -9.4636
            59  O6a O    24.6545   -8.7643
            60  O6a O    22.1605   -8.7294
BOND        64
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 2
            23   16  24 2
            24   16  25 1
            25   17  26 1
            26   18  27 1
            27   19  28 1
            28   24  29 1
            29   24  30 1
            30   25  31 1
            31   26  32 1
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   30  36 1
            36   31  37 1
            37   32  38 1
            38   32  39 2
            39   33  40 1
            40   33  41 2
            41   34  42 2
            42   34  43 1
            43   35  44 1
            44   36  45 1
            45   37  46 1
            46   42  47 1
            47   42  48 1
            48   44  49 1
            49   44  50 2
            50   45  51 1
            51   45  52 2
            52   47  53 1
            53   48  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   58  59 1
            59   58  60 2
            60    5   7 2
            61   17  19 2
            62   29  31 2
            63   43  46 1
            64   46  47 2
///
ENTRY       C01053                      Compound
NAME        (R)-4-Dehydropantoate
FORMULA     C6H10O4
MASS        146.0579
REACTION    R02471 R03198
PATHWAY     ko00770  Pantothenate and CoA biosynthesis
ENZYME      1.1.1.106       1.2.1.33
DBLINKS     PubChem: 4294
            ChEBI: 16654
            3DMET: B04760
            NIKKAJI: J2.731.114H
ATOM        10
            1   C1d C    22.1392  -15.4723
            2   C1c C    22.1392  -16.8693
            3   C4a C    22.1392  -14.0689
            4   C1a C    20.7424  -15.4723
            5   C1a C    23.5428  -15.4723
            6   C6a C    22.1392  -18.2727
            7   O1a O    20.7424  -16.8693
            8   O4a O    23.3561  -13.3671
            9   O6a O    20.9225  -18.9617
            10  O6a O    23.3496  -18.9680
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     6   9 1
            9     6  10 2
///
ENTRY       C01054                      Compound
NAME        (S)-2,3-Epoxysqualene;
            Squalene 2,3-epoxide;
            Squalene 2,3-oxide;
            (S)-Squalene-2,3-epoxide
FORMULA     C30H50O
MASS        426.3862
REMARK
REACTION    R02116 R02873 R02874 R03199 R03200 R03201 R06466 R06469
            R06471 R08376 R08378
PATHWAY     ko00100  Steroid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.99.7       5.4.99.7        5.4.99.8
DBLINKS     CAS: 7200-26-2
            PubChem: 4295
            ChEBI: 15441
            KNApSAcK: C00007282
            3DMET: B01371
            NIKKAJI: J39.259F
ATOM        31
            1   C1y C    17.4762  -22.7718
            2   C1z C    18.6481  -23.4637
            3   O2x O    17.5012  -24.0685
            4   C1b C    17.4762  -21.4001
            5   C1a C    19.6840  -24.0756
            6   C1a C    18.6356  -25.2227
            7   C1b C    18.6481  -20.7207
            8   C2c C    19.8390  -21.4001
            9   C2b C    19.8390  -22.7718
            10  C1a C    19.8265  -19.8354
            11  C1b C    21.0359  -23.4637
            12  C1b C    22.2330  -22.7779
            13  C2c C    22.2905  -21.3940
            14  C2b C    21.0234  -20.7019
            15  C1a C    22.2841  -19.9840
            16  C1b C    21.0110  -19.3179
            17  C1b C    22.2141  -18.6134
            18  C2b C    23.4299  -19.3054
            19  C2c C    23.4237  -20.6894
            20  C1b C    24.6393  -21.3940
            21  C1a C    23.4610  -22.0744
            22  C1b C    25.8550  -20.7082
            23  C2b C    25.8488  -19.2992
            24  C2c C    24.6393  -18.6011
            25  C1b C    24.6581  -17.2293
            26  C1a C    23.2429  -17.7717
            27  C1b C    25.8488  -16.4875
            28  C2b C    27.0770  -17.1858
            29  C2c C    27.1019  -18.5885
            30  C1a C    27.1019  -19.8977
            31  C1a C    28.2802  -17.7717
BOND        31
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31    2   3 1
///
ENTRY       C01056                      Compound
NAME        (S)-6-Hydroxynicotine
FORMULA     C10H14N2O
MASS        178.1106
REACTION    R02860 R03202
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      1.5.3.5         1.5.99.4
DBLINKS     PubChem: 4296
            ChEBI: 17532
            3DMET: B01372
            NIKKAJI: J38.661H
ATOM        13
            1   C1y C    23.4084  -15.6545
            2   C8y C    22.2400  -16.3381
            3   N1y N    24.6512  -16.2076
            4   C1x C    23.4643  -14.2625
            5   C8x C    21.0531  -15.6608
            6   C8x C    22.2400  -17.7054
            7   C1x C    25.5462  -15.1946
            8   C1a C    25.2263  -17.8512
            9   C1x C    24.8750  -14.0325
            10  C8x C    19.8847  -16.3381
            11  N5x N    21.0531  -18.3951
            12  C8y C    19.8847  -17.7054
            13  O1a O    18.7103  -18.3766
BOND        14
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11   10  12 1
            12   12  13 1
            13    7   9 1
            14   11  12 2
///
ENTRY       C01058                      Compound
NAME        11beta-Hydroxysteroid
REACTION    R02726 R03203
ENZYME      1.1.1.146       1.14.15.4
DBLINKS     PubChem: 4297
            ChEBI: 35346
///
ENTRY       C01059                      Compound
NAME        2,5-Dihydroxypyridine
FORMULA     C5H5NO2
MASS        111.032
REACTION    R00047 R03204 R03206 R08764 R09125
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      1.13.11.9       1.14.13.-       1.14.99.26      1.14.99.-
DBLINKS     CAS: 5154-01-8
            PubChem: 4298
            ChEBI: 16364
            3DMET: B00232
            NIKKAJI: J356.061I
ATOM        8
            1   C8y C    20.9115  -16.8734
            2   C8x C    22.1137  -17.5832
            3   C8x C    20.9115  -15.4666
            4   O1a O    19.7028  -17.5640
            5   C8x C    23.3350  -16.8734
            6   N5x N    22.1137  -14.7695
            7   C8y C    23.3350  -15.4666
            8   O1a O    24.5372  -14.7695
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     7   8 1
            8     6   7 1
///
ENTRY       C01060                      Compound
NAME        3,5-Diiodo-L-tyrosine;
            3,5-Diiodotyrosine;
            L-Diiodotyrosine
FORMULA     C9H9I2NO3
MASS        432.8672
REMARK
REACTION    R03207 R03208 R03953 R03973
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.11.1.8        2.6.1.24
DBLINKS     CAS: 300-39-0 66-02-4
            PubChem: 4299
            ChEBI: 15768
            PDB-CCD: TYI
            3DMET: B01373
            NIKKAJI: J4.841K
ATOM        15
            1   C8y C    26.2673  -15.1382
            2   C8x C    26.2673  -16.5420
            3   C8x C    27.4847  -14.4392
            4   C1b C    25.0615  -14.4508
            5   C8y C    27.4847  -17.2410
            6   C8y C    28.6963  -15.1382
            7   C1c C    23.8499  -15.1439
            8   C8y C    28.6963  -16.5420
            9   X   I    27.4847  -18.6449
            10  X   I    29.9080  -14.4449
            11  C6a C    22.6325  -14.4508
            12  N1a N    23.8499  -16.5479
            13  O1a O    29.9080  -17.2410
            14  O6a O    21.4208  -15.1439
            15  O6a O    22.6325  -13.0470
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1 #Down
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 1
///
ENTRY       C01061                      Compound
NAME        4-Fumarylacetoacetate;
            4-Fumarylacetoacetic acid;
            Fumarylacetoacetate
FORMULA     C8H8O6
MASS        200.0321
REACTION    R01364 R03181
PATHWAY     ko00350  Tyrosine metabolism
            ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      3.7.1.2         5.2.1.2
DBLINKS     CAS: 28613-33-4
            PubChem: 4300
            ChEBI: 30907
            KNApSAcK: C00007599
            3DMET: B00233
            NIKKAJI: J817.612D
ATOM        14
            1   C5a C    27.4626  -15.0691
            2   C1b C    28.6737  -15.7711
            3   C1b C    27.4626  -13.6709
            4   O5a O    26.2456  -15.7711
            5   C5a C    28.6737  -17.1695
            6   C6a C    28.6737  -12.9688
            7   C2b C    27.4626  -17.8715
            8   O5a O    29.8847  -17.8715
            9   O6a O    29.8847  -13.6709
            10  O6a O    28.6737  -11.5706
            11  C2b C    27.4626  -19.2697
            12  C6a C    26.2456  -19.9718
            13  O6a O    25.0346  -19.2697
            14  O6a O    26.2456  -21.3700
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 2
            10    7  11 2
            11   11  12 1
            12   12  13 1
            13   12  14 2
///
ENTRY       C01062                      Compound
NAME        5-Dehydro-D-gluconate;
            5-Dehydrogluconate
FORMULA     C6H10O7
MASS        194.0427
REACTION    R01738 R01740 R05683 R05684 R08879
ENZYME      1.1.1.69        1.1.1.128       1.1.1.215       1.1.1.264
DBLINKS     PubChem: 4301
            ChEBI: 17426
            NIKKAJI: J92.813E
ATOM        13
            1   C1c C    21.9334  -15.5232
            2   C1c C    21.9334  -16.9193
            3   C1c C    21.9334  -14.1207
            4   O1a O    20.6733  -15.4911
            5   C5a C    21.9334  -18.3220
            6   O1a O    23.4719  -16.9636
            7   C6a C    21.9334  -12.7247
            8   O1a O    23.3296  -14.1207
            9   C1b C    21.9334  -19.7180
            10  O5a O    23.4719  -18.3597
            11  O6a O    20.7239  -12.0234
            12  O6a O    23.1430  -12.0234
            13  O1a O    20.9298  -20.3870
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    7  12 2
            12    9  13 1
///
ENTRY       C01063                      Compound
NAME        6-Carboxyhexanoyl-CoA;
            Pimeloyl-CoA
FORMULA     C28H46N7O19P3S
MASS        909.1782
REACTION    R03209 R03210 R05311 R05592
PATHWAY     ko00632  Benzoate degradation via CoA ligation
            ko00780  Biotin metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.62        2.3.1.47        3.1.2.-         6.2.1.14
DBLINKS     PubChem: 4302
            ChEBI: 15504
            KNApSAcK: C00019680
            3DMET: B04761
            NIKKAJI: J1.074.430J
ATOM        58
            1   N4y N    -0.2069    1.8724
            2   C1y C    -0.7759    1.7207
            3   C8y C     0.2586    1.5000
            4   C8x C     0.0103    2.4241
            5   O2x O    -1.2552    2.0655
            6   C1y C    -0.9552    1.1655
            7   C8y C     0.7586    1.8241
            8   N5x N     0.2897    0.9103
            9   N5x N     0.6034    2.3966
            10  C1y C    -1.7379    1.7241
            11  C1y C    -1.5552    1.1655
            12  O1a O    -0.6000    0.6931
            13  C8y C     1.2931    1.5586
            14  C8x C     0.8276    0.6414
            15  C1b C    -2.2931    1.9000
            16  O2b O    -1.8483    0.7448
            17  N5x N     1.3241    0.9690
            18  N1a N     1.8035    1.8552
            19  O2b O    -3.0862    1.5172
            20  P1b P    -2.4724    0.7448
            21  P1b P    -4.0724    1.0966
            22  O1c O    -3.0517    0.7310
            23  O1c O    -2.4793    0.1586
            24  O1c O    -2.4517    1.4621
            25  O2c O    -4.0793   -0.0966
            26  O1c O    -4.0828    1.6759
            27  O1c O    -4.6655    1.1069
            28  P1b P    -4.0793   -1.3103
            29  O2b O    -3.4345   -1.3103
            30  O1c O    -4.0793   -1.9483
            31  O1c O    -4.6586   -1.3103
            32  C1b C    -2.8828   -0.9862
            33  C1d C    -2.3310   -1.3035
            34  C1c C    -1.7759   -0.9828
            35  C1a C    -2.3310   -1.9448
            36  C1a C    -2.3379   -0.6655
            37  C5a C    -1.2621   -1.2793
            38  O1a O    -1.7828   -0.3414
            39  N1b N    -0.7103   -0.9552
            40  O5a O    -1.2655   -1.9172
            41  C1b C    -0.1621   -1.2793
            42  C1b C     0.3931   -0.9517
            43  C5a C     0.9448   -1.2724
            44  N1b N     1.5000   -0.9517
            45  O5a O     0.9379   -1.9138
            46  C1b C     2.0552   -1.2690
            47  C1b C     2.6034   -0.9448
            48  S2a S     3.1552   -1.2655
            49  C5a C     3.7103   -0.9414
            50  C1b C     4.2586   -1.2655
            51  O5a O     3.7069   -0.3069
            52  C1b C     4.8172   -0.9379
            53  C1b C     5.3759   -1.2655
            54  C1b C     5.9310   -0.9379
            55  C1b C     6.4897   -1.2655
            56  C6a C     7.0483   -0.9379
            57  O6a O     7.6103   -1.2655
            58  O6a O     7.0483   -0.2931
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   56  58 2
            58    7   9 1
            59   10  11 1
            60   14  17 1
///
ENTRY       C01064                      Compound
NAME        CMP-N-acylneuraminate
FORMULA     C19H28N4O16PR
COMMENT     generic compound in reaction hierarchy
            R= -CH3 [CPD:C00128]
            R= -CH2OH [CPD:C03691]
REACTION    R02598 R02599
ENZYME      2.7.7.43        3.1.4.40
DBLINKS     PubChem: 4303
            ChEBI: 16788
ATOM        41
            1   C1y C    21.5903  -16.7016
            2   C1y C    21.5903  -18.0857
            3   O2x O    22.7821  -16.0030
            4   C1c C    20.4744  -15.9913
            5   C1y C    22.7821  -18.7714
            6   N1b N    20.4044  -18.7714
            7   C1z C    23.9866  -16.7016
            8   C1c C    20.4161  -14.6072
            9   O1a O    19.2175  -16.6956
            10  C1x C    23.9866  -18.0857
            11  O1a O    22.7938  -20.1497
            12  C5a C    20.3461  -20.1497
            13  C6a C    24.6783  -15.5026
            14  C1b C    19.2232  -13.9215
            15  O1a O    21.6079  -13.9332
            16  O5a O    21.6079  -20.8423
            17  R   R    19.2232  -20.8481
            18  O6a O    26.0566  -15.4910
            19  O6a O    23.9983  -14.3050
            20  O1a O    19.2291  -12.5432
            21  O2b O    26.3789  -17.8721
            22  P1b P    27.7006  -17.8726
            23  O2b O    29.0014  -17.8726
            24  O1c O    27.7006  -19.1802
            25  O1c O    27.7006  -16.5592
            26  C1b C    30.3148  -17.8726
            27  C1y C    31.5641  -18.2600
            28  O2x O    32.6186  -17.4913
            29  C1y C    31.9804  -19.5093
            30  C1y C    33.6973  -18.2776
            31  C1y C    33.3114  -19.5093
            32  O1a O    31.2235  -20.5696
            33  N4y N    34.5303  -16.0845
            34  O1a O    34.0788  -20.5579
            35  C8y C    33.3872  -15.4162
            36  C8x C    35.6794  -15.4395
            37  N5x N    33.3929  -14.1028
            38  O5x O    32.2556  -16.0669
            39  C8x C    35.6794  -14.1087
            40  C8y C    34.5361  -13.4472
            41  N1a N    34.5361  -12.1324
BOND        43
            1     7  21 1 #Up
            2     1   2 1
            3     1   3 1
            4     1   4 1 #Down
            5     2   5 1
            6     2   6 1 #Up
            7     3   7 1
            8     4   8 1
            9     4   9 1 #Down
            10    5  10 1
            11    5  11 1 #Down
            12    6  12 1
            13    7  13 1 #Down
            14    8  14 1
            15    8  15 1 #Up
            16   12  16 2
            17   12  17 1
            18   13  18 1
            19   13  19 2
            20   14  20 1
            21    7  10 1
            22   21  22 1
            23   22  23 1
            24   22  24 1
            25   22  25 2
            26   23  26 1
            27   27  26 1 #Up
            28   27  28 1
            29   27  29 1
            30   28  30 1
            31   29  31 1
            32   29  32 1 #Down
            33   30  33 1 #Up
            34   31  34 1 #Down
            35   33  35 1
            36   33  36 1
            37   35  37 1
            38   35  38 2
            39   36  39 2
            40   37  40 2
            41   40  41 1
            42   30  31 1
            43   39  40 1
///
ENTRY       C01065                      Compound
NAME        Coagulation Factor Xa;
            Thromboplastin
DBLINKS     CAS: 9002-05-5
            PubChem: 4304
///
ENTRY       C01066                      Compound
NAME        Cyclohexane-1,3-dione;
            1,3-Cyclohexanedione;
            Dihydroresorcinol
FORMULA     C6H8O2
MASS        112.0524
REACTION    R03211 R03212
ENZYME      1.1.99.26       3.7.1.10
DBLINKS     CAS: 504-02-9
            PubChem: 4305
            ChEBI: 17766
            3DMET: B00234
            NIKKAJI: J6.214F
ATOM        8
            1   C1x C    22.7551  -16.1289
            2   C5x C    22.7551  -17.5366
            3   C5x C    21.5329  -15.4313
            4   C1x C    21.5329  -18.2470
            5   O5x O    23.9581  -18.2277
            6   C1x C    20.3298  -16.1289
            7   O5x O    21.5264  -14.1129
            8   C1x C    20.3298  -17.5366
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   8 1
///
ENTRY       C01067                      Compound
NAME        D-Galactose 6-sulfate
FORMULA     C6H12O9S
MASS        260.0202
DBLINKS     PubChem: 4306
            NIKKAJI: J2.731.140G
ATOM        16
            1   S4a S    19.1055  -15.2353
            2   O2a O    20.5144  -15.2353
            3   O1d O    19.0992  -16.7078
            4   O1d O    19.0992  -13.7695
            5   O1d O    17.7032  -15.2290
            6   C1b C    21.6522  -14.3283
            7   C1y C    22.8487  -15.0295
            8   C1y C    22.8487  -16.4319
            9   O2x O    24.0645  -14.3283
            10  C1y C    24.0645  -17.1266
            11  O1a O    21.6522  -17.1266
            12  C1y C    25.2868  -15.0295
            13  C1y C    25.2868  -16.4319
            14  O1a O    24.0645  -18.5291
            15  O1a O    26.4963  -14.3283
            16  O1a O    26.4963  -17.1266
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Down
            15   13  16 1 #Down
            16   12  13 1
///
ENTRY       C01068                      Compound
NAME        D-Ribitol 5-phosphate;
            Ribitol 5-phosphate;
            L-Ribitol 1-phosphate
FORMULA     C5H13O8P
MASS        232.0348
REACTION    R01524 R01525 R02921
PATHWAY     ko00040  Pentose and glucuronate interconversions
ENZYME      1.1.1.137       2.7.7.40
DBLINKS     PubChem: 4307
            ChEBI: 16246
            PDB-CCD: R5P
            3DMET: B04762
            NIKKAJI: J1.612.794I
ATOM        14
            1   C1c C    25.9427  -20.9756
            2   C1c C    27.1536  -21.6718
            3   C1c C    24.7317  -21.6718
            4   O1a O    25.9427  -19.5716
            5   C1b C    28.3645  -20.9756
            6   O1a O    27.1536  -23.0758
            7   C1b C    23.5208  -20.9756
            8   O1a O    24.7317  -23.0758
            9   O2b O    29.5814  -21.6718
            10  O1a O    22.3040  -21.6718
            11  P1b P    30.7924  -20.9756
            12  O1c O    32.0033  -21.6718
            13  O1c O    30.7924  -19.5716
            14  O1c O    31.1551  -22.3270
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
///
ENTRY       C01069                      Compound
NAME        Desulfoglucotropeolin
FORMULA     C14H19NO6S
MASS        329.0933
REACTION    R03213 R03214
PATHWAY     ko00966  Glucosinolate biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.195       2.8.2.24
DBLINKS     PubChem: 4308
            ChEBI: 15911
            NIKKAJI: J2.731.144J
ATOM        22
            1   C1y C    28.8634  -16.2050
            2   C1y C    30.0359  -16.8760
            3   O2x O    27.7025  -16.8700
            4   S2a S    28.8460  -14.7408
            5   C1y C    30.0302  -18.2294
            6   O1a O    31.1968  -16.2167
            7   C1y C    27.7025  -18.2234
            8   C2c C    28.8576  -13.3931
            9   C1y C    28.8576  -18.9061
            10  O1a O    31.1911  -18.9177
            11  C1b C    26.5299  -18.9235
            12  C1b C    27.5800  -12.6640
            13  N2b N    30.0243  -12.7164
            14  O1a O    28.8460  -20.2419
            15  O1a O    25.3457  -18.2527
            16  C8y C    26.3024  -13.3874
            17  O1b O    31.2028  -13.3874
            18  C8x C    26.3083  -14.8692
            19  C8x C    25.0131  -12.6582
            20  C8x C    25.0248  -15.6158
            21  C8x C    23.7240  -13.3990
            22  C8x C    23.7297  -14.8807
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   16  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22    7   9 1
            23   21  22 2
///
ENTRY       C01070                      Compound
NAME        Ferricytochrome c-553
REACTION    R00198 R03215
ENZYME      1.1.2.5         1.2.2.3
DBLINKS     PubChem: 4309
            ChEBI: 16951
///
ENTRY       C01071                      Compound
NAME        Ferrocytochrome c-553
REACTION    R00198 R03215
ENZYME      1.1.2.5         1.2.2.3
DBLINKS     PubChem: 4310
            ChEBI: 15856
///
ENTRY       C01073                      Compound
NAME        N-Acetyl-beta-alanine
FORMULA     C5H9NO3
MASS        131.0582
REACTION    R00909
PATHWAY     ko00410  beta-Alanine metabolism
ENZYME      3.5.1.21
DBLINKS     CAS: 3025-95-4
            PubChem: 4311
            ChEBI: 16682
            3DMET: B00235
            NIKKAJI: J135.888J
ATOM        9
            1   O6a O    17.4300  -19.4600
            2   C6a C    18.6424  -18.7600
            3   C1b C    19.8549  -19.4600
            4   C1b C    21.0673  -18.7600
            5   N1b N    22.2797  -19.4600
            6   C5a C    23.4922  -18.7600
            7   C1a C    24.7046  -19.4600
            8   O6a O    18.6424  -17.3602
            9   O5a O    23.4922  -17.3603
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     6   9 2
///
ENTRY       C01074                      Compound
NAME        N-Acetylgalactosamine;
            N-Acetylchondrosamine;
            2-Acetamido-2-deoxygalactose;
            GalNAc
REACTION    R07824
PATHWAY     ko05146  Amoebiasis
ENZYME      3.2.1.35
DBLINKS     CAS: 1811-31-0
            PubChem: 4312
            ChEBI: 28800
            NIKKAJI: J199.634G
///
ENTRY       C01075                      Compound
NAME        N-Sulfo-D-glucosamine
FORMULA     C6H13NO8S
MASS        259.0362
REACTION    R01963 R03216
ENZYME      3.1.6.11        3.10.1.1
DBLINKS     PubChem: 4313
            ChEBI: 16702
            NIKKAJI: J1.781.278E
ATOM        16
            1   C1y C    28.5163  -15.2572
            2   C1y C    27.3438  -15.9238
            3   C1y C    28.5163  -13.9057
            4   N1b N    29.6829  -15.9238
            5   C1y C    26.1835  -15.2572
            6   O1a O    27.3438  -17.2631
            7   O2x O    27.3438  -13.2391
            8   O1a O    29.6829  -13.2391
            9   C1y C    26.1835  -13.9057
            10  O1a O    25.0293  -15.9238
            11  C1b C    25.0293  -13.2391
            12  O1a O    24.0048  -14.1032
            13  S4a S    31.0829  -15.9238
            14  O1d O    32.4829  -15.9238
            15  O1d O    31.0829  -14.5238
            16  O1d O    31.0829  -17.3238
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Either
            8     5   9 1
            9     5  10 1 #Down
            10    9  11 1 #Up
            11   11  12 1
            12    7   9 1
            13    4  13 1
            14   13  14 1
            15   13  15 2
            16   13  16 2
///
ENTRY       C01076                      Compound
NAME        N-Terminal amino acid
FORMULA     C2H3NOR2
DBLINKS     PubChem: 4314
            ChEBI: 33715
ATOM        6
            1   C1c C    26.8312  -16.1047
            2   C5a C    28.0488  -16.7953
            3   N1a N    25.6192  -16.7953
            4   R   R    26.8312  -14.6995
            5   O5a O    28.0488  -18.2005
            6   R   R    29.2608  -16.1047
BOND        5
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
///
ENTRY       C01077                      Compound
NAME        O-Acetyl-L-homoserine;
            O-Acetylhomoserine
FORMULA     C6H11NO4
MASS        161.0688
REACTION    R00651 R01287 R01776 R02026 R03217 R04945
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00920  Sulfur metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.31        2.5.1.48        2.5.1.49
DBLINKS     CAS: 7540-67-2
            PubChem: 4315
            ChEBI: 16288
            KNApSAcK: C00019570
            3DMET: B01374
            NIKKAJI: J37.499G
ATOM        11
            1   C1b C    26.8630  -16.0831
            2   C1c C    25.6453  -16.7823
            3   C1b C    28.0692  -16.7823
            4   C6a C    24.4334  -16.0831
            5   N1a N    25.6453  -18.1807
            6   O7a O    29.2810  -16.0831
            7   O6a O    23.2214  -16.7823
            8   O6a O    24.4334  -14.6790
            9   C7a C    30.4988  -16.7823
            10  C1a C    31.7106  -16.0831
            11  O6a O    30.4988  -18.1807
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       C01078                      Compound
NAME        Procollagen L-proline
FORMULA     C6H8N2O2R2
REACTION    R03218 R03219
ENZYME      1.14.11.2       1.14.11.7
DBLINKS     PubChem: 4316
ATOM        12
            1   R   R    24.7802  -22.6802
            2   C5a C    25.9926  -21.9802
            3   N1y N    27.2051  -22.6802
            4   O5a O    25.9926  -20.5802
            5   C1y C    28.4175  -21.9802
            6   C5a C    28.4175  -20.5802
            7   N1b N    29.6299  -19.8802
            8   O5a O    27.2051  -19.8802
            9   C1x C    27.4962  -24.0496
            10  C1x C    28.8885  -24.1960
            11  C1x C    29.4579  -22.9170
            12  R   R    29.6299  -18.4802
BOND        12
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     3   9 1
            9     9  10 1
            10   10  11 1
            11    5  11 1 #Down
            12    7  12 1
///
ENTRY       C01079                      Compound
NAME        Protoporphyrinogen IX
FORMULA     C34H40N4O4
MASS        568.305
REACTION    R03220 R03222 R06895
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.3.3         1.3.3.4         1.3.99.22
DBLINKS     CAS: 7412-77-3
            PubChem: 4317
            ChEBI: 15435
            KNApSAcK: C00007371
            3DMET: B00236
            NIKKAJI: J1.944.003F
ATOM        42
            1   C8y C    28.7090  -18.1288
            2   C8y C    29.9317  -18.8309
            3   C1x C    27.4689  -18.8483
            4   N4x N    28.7090  -16.7071
            5   C8y C    30.8385  -17.9298
            6   C1b C    30.1131  -20.2290
            7   C8y C    26.2579  -18.1288
            8   C8y C    30.1423  -16.7131
            9   C1a C    32.2309  -18.1229
            10  C1b C    31.4118  -20.7614
            11  C8y C    25.0292  -18.8309
            12  N4x N    26.2579  -16.7071
            13  C1x C    30.8503  -15.4787
            14  C6a C    31.5932  -22.1595
            15  C8y C    24.1401  -17.9124
            16  C1b C    24.8421  -20.2232
            17  C8y C    24.8538  -16.7071
            18  C8y C    30.1423  -14.2560
            19  O6a O    30.4758  -23.0195
            20  O6a O    32.8919  -22.6978
            21  C1a C    22.7420  -18.0937
            22  C1b C    23.5375  -20.7496
            23  C1x C    24.1577  -15.4670
            24  C8y C    30.8443  -13.0275
            25  N4x N    28.7267  -14.2502
            26  C6a C    23.3386  -22.1478
            27  C8y C    24.8713  -14.2326
            28  C8y C    29.9494  -12.1148
            29  C2b C    32.2426  -12.8636
            30  C8y C    28.7325  -12.8168
            31  O6a O    22.0399  -22.6744
            32  O6a O    24.4560  -23.0137
            33  N4x N    26.2813  -14.2326
            34  C8y C    24.1694  -13.0158
            35  C1a C    30.1482  -10.7166
            36  C2a C    32.7807  -11.5649
            37  C1x C    27.4981  -12.1207
            38  C8y C    26.2813  -12.8168
            39  C8y C    25.0644  -12.1207
            40  C1a C    22.7712  -12.8344
            41  C2b C    24.8830  -10.7226
            42  C2a C    25.9946   -9.8626
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 2
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   28  35 1
            35   29  36 2
            36   30  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 1
            40   39  41 1
            41   41  42 2
            42    5   8 2
            43   15  17 2
            44   28  30 2
            45   37  38 1
            46   38  39 2
///
ENTRY       C01080                      Compound
NAME        Reduced coenzyme F420
FORMULA     C29H38N5O18P
MASS        775.1949
REACTION    R03025 R04456 R04464
PATHWAY     ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.5.99.9        1.5.99.11       1.12.98.1
DBLINKS     PubChem: 4318
            ChEBI: 15823
            3DMET: B04763
            NIKKAJI: J2.731.209H
ATOM        53
            1   C8x C    11.6900  -16.4500
            2   C8y C    11.6900  -17.8500
            3   C8x C    12.8800  -18.5500
            4   C8x C    12.8800  -15.7500
            5   C8y C    14.0700  -16.4500
            6   C8y C    14.0700  -17.8500
            7   N1y N    15.3300  -18.5500
            8   C1x C    15.3300  -15.7500
            9   C8y C    16.5200  -16.4500
            10  C8y C    16.5200  -17.8500
            11  N4x N    17.7100  -18.6200
            12  C8y C    18.9700  -17.9200
            13  N4x N    18.9700  -16.5200
            14  C8y C    17.7800  -15.8200
            15  O1a O    10.4300  -18.5500
            16  O5x O    17.7800  -14.4200
            17  O5x O    20.1600  -18.6200
            18  C1b C    15.3300  -19.9500
            19  C1c C    16.5200  -20.6500
            20  C1c C    16.5200  -22.0500
            21  C1c C    17.7100  -22.7500
            22  C1b C    17.7100  -24.1500
            23  O2b O    18.9000  -24.8500
            24  O1a O    17.8500  -20.5800
            25  O1a O    18.9700  -22.0500
            26  O1a O    15.2600  -22.7500
            27  P1b P    20.3000  -24.8500
            28  O2b O    21.7000  -24.8500
            29  O1c O    20.3000  -23.4500
            30  O1c O    20.3000  -26.2500
            31  C1c C    22.9600  -24.1500
            32  C5a C    24.1500  -24.8500
            33  N1b N    25.3400  -24.1500
            34  C1c C    26.6000  -24.8500
            35  C1b C    27.7900  -24.1500
            36  C1b C    28.9800  -24.8500
            37  C5a C    30.2400  -24.1500
            38  N1b N    31.4300  -24.8500
            39  C1c C    32.6200  -24.1500
            40  C1b C    33.8800  -24.8500
            41  C1b C    35.0700  -24.1500
            42  C6a C    36.2600  -24.8500
            43  C1a C    22.9600  -22.7500
            44  O5a O    24.1500  -26.2500
            45  O5a O    30.2400  -22.7500
            46  C6a C    26.6000  -26.2500
            47  C6a C    32.6200  -22.7500
            48  O6a O    25.3400  -26.9500
            49  O6a O    27.7900  -26.9500
            50  O6a O    31.4300  -22.0500
            51  O6a O    33.8800  -22.0500
            52  O6a O    37.4500  -24.1500
            53  O6a O    36.2600  -26.2500
BOND        55
            1     9  10 2
            2    10  11 1
            3    11  12 1
            4    12  13 1
            5    13  14 1
            6    14   9 1
            7     5   6 2
            8     2  15 1
            9     6   7 1
            10   14  16 2
            11    7  10 1
            12   12  17 2
            13    9   8 1
            14    8   5 1
            15    5   4 1
            16    4   1 2
            17    1   2 1
            18    2   3 2
            19    3   6 1
            20    7  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   19  24 1 #Down
            27   21  25 1 #Down
            28   20  26 1 #Up
            29   23  27 1
            30   27  28 1
            31   27  29 2
            32   27  30 1
            33   28  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   41  42 1
            45   31  43 1 #Up
            46   32  44 2
            47   37  45 2
            48   34  46 1 #Down
            49   39  47 1 #Down
            50   46  48 2
            51   46  49 1
            52   47  50 2
            53   47  51 1
            54   42  52 1
            55   42  53 2
///
ENTRY       C01081                      Compound
NAME        Thiamin monophosphate;
            Thiamine monophosphate;
            Thiamin phosphate;
            Thiamine phosphate;
            TMP
FORMULA     C12H18N4O4PS
MASS        345.0786
REACTION    R00615 R00617 R02134 R02135 R03223
PATHWAY     ko00730  Thiamine metabolism
            ko01100  Metabolic pathways
ENZYME      2.5.1.3         2.7.1.89        2.7.4.16        3.1.3.-
            3.6.1.15
DBLINKS     PubChem: 4319
            ChEBI: 9533
            KNApSAcK: C00019628
            PDB-CCD: TPS
            3DMET: B00237
            NIKKAJI: J221.489J
ATOM        22
            1   N5y N    27.9113  -17.9677 #+
            2   C8y C    28.5073  -16.7230
            3   C1b C    26.7016  -17.2607
            4   C8x C    28.8579  -19.0313
            5   C8y C    29.8922  -16.8984
            6   C1a C    27.8469  -15.5016
            7   C8y C    25.4978  -17.9677
            8   S2x S    30.1435  -18.2775
            9   C1b C    30.8390  -15.8933
            10  C8y C    25.4978  -19.3702
            11  C8x C    24.2823  -17.2724
            12  C1b C    32.2005  -16.2146
            13  N5x N    24.2823  -20.0832
            14  N1a N    26.7074  -20.0657
            15  N5x N    23.0784  -17.9677
            16  O2b O    33.1471  -15.2037
            17  C8y C    23.0784  -19.3702
            18  P1b P    34.5379  -15.1978
            19  C1a C    21.8688  -20.0657
            20  O1c O    35.9288  -15.1978
            21  O1c O    34.5379  -13.8070
            22  O1c O    34.5379  -16.5886
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   18  22 2
            22    5   8 1
            23   15  17 1
///
ENTRY       C01083                      Compound
NAME        alpha,alpha-Trehalose;
            alpha,alpha'-Trehalose;
            Trehalose
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: G00293
REACTION    R00010 R01557 R02727 R02778 R02780 R07248 R07265 R08946
PATHWAY     ko00500  Starch and sucrose metabolism
            ko02010  ABC transporters
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.3.1.122       2.4.1.64        2.4.1.231       2.4.1.245
            2.7.1.69        3.1.3.12        3.2.1.28        5.4.99.16
DBLINKS     CAS: 99-20-7
            PubChem: 4320
            ChEBI: 16551
            KNApSAcK: C00001152
            PDB-CCD: TRE
            3DMET: B01375
            NIKKAJI: J4.965D
ATOM        23
            1   C1y C    26.8278  -15.1141
            2   O2a O    25.6200  -15.8200
            3   O2x O    28.0472  -15.8200
            4   C1y C    26.8278  -13.7138
            5   C1y C    24.4122  -16.5259
            6   C1y C    29.2550  -15.1141
            7   C1y C    28.0472  -13.0194
            8   O1a O    25.6200  -13.0194
            9   O2x O    23.1928  -15.8200
            10  C1y C    24.4122  -17.9262
            11  C1y C    29.2550  -13.7138
            12  C1b C    30.4685  -15.8200
            13  O1a O    28.0472  -11.6191
            14  C1y C    21.9850  -16.5259
            15  C1y C    23.1928  -18.6206
            16  O1a O    25.6200  -18.6206
            17  O1a O    30.4685  -13.0194
            18  O1a O    31.5304  -14.9099
            19  C1y C    21.9850  -17.9262
            20  C1b C    20.7715  -15.8200
            21  O1a O    23.1928  -20.0209
            22  O1a O    20.7715  -18.6206
            23  O1a O    19.7096  -16.7361
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Down
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   14  20 1 #Up
            20   15  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    7  11 1
            24   15  19 1
///
ENTRY       C01086                      Compound
NAME        (3R)-3-Hydroxyacyl-CoA;
            (R)-3-Hydroxyacyl-CoA
FORMULA     C24H39N7O18P3SR
REACTION    R01779 R03224
ENZYME      1.1.1.36        4.2.1.17
DBLINKS     PubChem: 4321
            ChEBI: 15456
ATOM        54
            1   N4y N     0.6966    2.2586
            2   C1y C    -0.1724    1.6655
            3   C8y C     2.0103    2.2586
            4   C8x C     0.6966    3.0172
            5   O2x O    -0.7931    2.1172
            6   C1y C    -0.4000    0.9621
            7   C8y C     2.0103    3.0172
            8   N5x N     2.6586    1.8759
            9   N5x N     1.3552    3.3966
            10  C1y C    -1.4034    1.6793
            11  C1y C    -1.1655    0.9621
            12  O1a O     0.0414    0.3552
            13  C8y C     2.6586    3.3897
            14  C8x C     3.3172    2.2586
            15  C1b C    -2.1069    1.9000
            16  O2b O    -1.6035    0.3552
            17  N5x N     3.3172    3.0172
            18  N1a N     2.6586    4.1414
            19  O2b O    -3.1310    1.4138
            20  P1b P    -2.2828    0.3517
            21  P1b P    -4.3276    1.4000
            22  O1c O    -2.2897    1.1448
            23  O1c O    -2.9103    0.3517
            24  O1c O    -2.2828   -0.3690
            25  O2c O    -4.3345   -0.2345
            26  O1c O    -4.3414    2.1345
            27  O1c O    -5.0828    1.4138
            28  P1b P    -4.3241   -1.6897
            29  O2b O    -3.5517   -1.7000
            30  O1c O    -4.3241   -2.4552
            31  O1c O    -5.0862   -1.7035
            32  C1b C    -2.9069   -1.3276
            33  C1d C    -2.2552   -1.7035
            34  C1c C    -1.6069   -1.3276
            35  C1a C    -2.2552   -2.4517
            36  C1a C    -2.2621   -0.8724
            37  C5a C    -0.9552   -1.7035
            38  O1a O    -1.6069   -0.5759
            39  N1b N    -0.3069   -1.3276
            40  O5a O    -0.9552   -2.4517
            41  C1b C     0.3414   -1.7035
            42  C1b C     0.9931   -1.3276
            43  C5a C     1.6414   -1.7000
            44  N1b N     2.2897   -1.3276
            45  O5a O     1.6414   -2.4517
            46  C1b C     2.9414   -1.7000
            47  C1b C     3.5897   -1.3276
            48  S2a S     4.2379   -1.7000
            49  C5a C     4.8897   -1.3276
            50  C1b C     5.5379   -1.7000
            51  O5a O     4.8897   -0.5759
            52  C1c C     5.5379   -2.4483
            53  O1a O     4.8862   -2.8241
            54  R   R     6.1897   -2.8207
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1 #Up
            53   52  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C01087                      Compound
NAME        (R)-2-Hydroxyglutarate;
            (R)-Hydroxyglutarate
FORMULA     C5H8O5
MASS        148.0372
REACTION    R03225
ENZYME      1.1.99.24
DBLINKS     PubChem: 4322
            ChEBI: 32796
            NIKKAJI: J1.280.876C
ATOM        10
            1   C1c C    30.0787  -16.6147
            2   C1b C    28.8772  -17.3078
            3   C6a C    31.2738  -17.3078
            4   O1a O    30.0787  -15.1598
            5   C1b C    27.6820  -16.6147
            6   O6a O    31.2674  -18.7565
            7   O6a O    32.3999  -16.6085
            8   C6a C    26.4805  -17.3078
            9   O6a O    25.2853  -16.6085
            10  O6a O    26.4867  -18.7565
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C01088                      Compound
NAME        (R)-3,3-Dimethylmalate
FORMULA     C6H10O5
MASS        162.0528
REACTION    R01211 R03198
PATHWAY     ko00770  Pantothenate and CoA biosynthesis
ENZYME      1.1.1.84        1.2.1.33
DBLINKS     PubChem: 4323
            ChEBI: 15587
            3DMET: B00238
            NIKKAJI: J2.366.630H
ATOM        11
            1   O6a O    12.4600  -20.2300
            2   C6a C    13.6500  -20.9300
            3   C1c C    14.9100  -20.2300
            4   C1d C    16.1000  -20.9300
            5   C6a C    17.2900  -20.2300
            6   O6a O    18.5500  -20.9300
            7   O6a O    17.2900  -18.8300
            8   O6a O    13.6500  -22.3300
            9   C1a C    17.0800  -21.9100
            10  C1a C    15.1200  -21.9100
            11  O1a O    14.9100  -18.8300
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     2   8 2
            8     4   9 1
            9     4  10 1
            10    3  11 1 #Down
///
ENTRY       C01089                      Compound
NAME        (R)-3-Hydroxybutanoate;
            (R)-3-Hydroxybutanoic acid;
            (R)-3-Hydroxybutyric acid
FORMULA     C4H8O3
MASS        104.0473
REMARK
REACTION    R00048 R01361
PATHWAY     ko00072  Synthesis and degradation of ketone bodies
            ko00650  Butanoate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.30        3.1.1.22
DBLINKS     CAS: 625-72-9
            PubChem: 4324
            ChEBI: 10983 17066
            LipidBank: DFA0271
            3DMET: B00239
            NIKKAJI: J5.217E
ATOM        7
            1   C1a C    14.0000  -18.9000
            2   C1c C    15.2124  -18.2000
            3   C1b C    16.4249  -18.9000
            4   C6a C    17.6373  -18.2000
            5   O6a O    18.8497  -18.9000
            6   O6a O    17.6373  -16.8000
            7   O1a O    15.2124  -16.8002
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     2   7 1 #Up
///
ENTRY       C01090                      Compound
NAME        16alpha-Hydroxysteroid
FORMULA     C19H32O2
MASS        292.2402
COMMENT     generic compound in reaction hierarchy
REACTION    R03226 R03227 R03228
ENZYME      1.1.1.147       5.1.99.2
DBLINKS     PubChem: 4325
            ChEBI: 16799
            NIKKAJI: J2.731.214D
ATOM        21
            1   C1y C    29.5058  -17.6515
            2   C1y C    28.2876  -16.9535
            3   C1y C    30.7307  -16.9408
            4   C1x C    29.5312  -19.0919
            5   C1z C    27.0755  -17.6642
            6   C1x C    28.3003  -15.4622
            7   C1z C    30.7307  -15.5257
            8   C1x C    28.2939  -19.7582
            9   C1y C    27.0755  -19.0602
            10  C1x C    25.8635  -16.9725
            11  C1a C    27.0819  -16.2807
            12  C1x C    29.4996  -14.8277
            13  C1a C    30.7242  -14.2124
            14  C1x C    25.8635  -19.7647
            15  C1x C    24.6705  -17.6642
            16  C1y C    24.6705  -19.0602
            17  O1a O    23.4712  -19.7455
            18  C1x C    33.1556  -16.9408
            19  C1y C    33.1556  -15.5257
            20  C1x C    31.9431  -14.8257
            21  O1a O    34.3798  -14.8186
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   14  16 1
            16   16  17 1
            17    7  12 1
            18    8   9 1
            19   15  16 1
            20    3  18 1
            21   18  19 1
            22   19  20 1
            23    7  20 1
            24   19  21 1 #Down
///
ENTRY       C01091                      Compound
NAME        Deacetylvindoline;
            17-O-Deacetylvindoline;
            Desacetylvindoline
FORMULA     C23H30N2O5
MASS        414.2155
REMARK
REACTION    R03229 R03230 R05857
PATHWAY     ko00901  Indole alkaloid biosynthesis
ENZYME      1.14.11.20      2.1.1.94        2.3.1.107
DBLINKS     PubChem: 4326
            ChEBI: 18362
            KNApSAcK: C00024529
            3DMET: B01376
            NIKKAJI: J833.365C
ATOM        30
            1   C1z C    26.7876  -15.0659
            2   C1y C    27.9280  -14.3887
            3   C1y C    26.7876  -16.4060
            4   C8y C    24.4587  -15.0659
            5   C1x C    25.8187  -13.9750
            6   C1z C    29.1282  -15.0602
            7   N1y N    27.9339  -13.1012
            8   C1z C    27.9644  -17.0889
            9   N1y N    25.6238  -17.0889
            10  C8y C    24.4587  -16.4060
            11  C8x C    23.2948  -14.4004
            12  C1x C    26.5551  -12.8695
            13  C1y C    29.1342  -16.4119
            14  C2x C    30.3050  -14.3713
            15  C1b C    30.2699  -15.7184
            16  C1x C    29.1166  -12.3367
            17  C7a C    28.6111  -18.2294
            18  O1a O    26.9580  -18.8004
            19  C1a C    25.0703  -18.6824
            20  C8x C    23.2948  -17.0947
            21  C8x C    22.1415  -15.0659
            22  O1a O    30.2699  -17.0412
            23  C2x C    30.3107  -13.0066
            24  C1a C    31.4221  -15.0543
            25  O7a O    29.9394  -18.2354
            26  O6a O    27.9468  -19.3700
            27  C8y C    22.1415  -16.4060
            28  C1a C    30.6048  -19.3945
            29  O2a O    20.9893  -17.0713
            30  C1a C    19.8359  -16.4002
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   11  21 2
            21   13  22 1 #Up
            22   14  23 2
            23   15  24 1
            24   17  25 1
            25   17  26 2
            26   20  27 2
            27   25  28 1
            28   27  29 1
            29   29  30 1
            30    7  12 1
            31    8  13 1
            32    9  10 1
            33   16  23 1
            34   21  27 1
///
ENTRY       C01092                      Compound
NAME        8-Amino-7-oxononanoate;
            8-Amino-7-oxononanoic acid
FORMULA     C9H17NO3
MASS        187.1208
REMARK
REACTION    R03210 R03231
PATHWAY     ko00780  Biotin metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.47        2.6.1.62
DBLINKS     PubChem: 4327
            ChEBI: 12266 15830
            LIPIDMAPS: LMFA01060168
            KNApSAcK: C00000758
            3DMET: B04764
            NIKKAJI: J511.019J
ATOM        13
            1   C1b C    20.3270  -16.5126
            2   C5a C    19.1109  -15.8113
            3   C1b C    21.5368  -15.8113
            4   C1c C    17.9012  -16.5126
            5   O5a O    19.1109  -14.4149
            6   C1b C    22.7465  -16.5126
            7   C1a C    17.9012  -17.9153
            8   N1a N    16.6914  -15.8113
            9   C1b C    23.9626  -15.8113
            10  C1b C    25.1724  -16.5126
            11  C6a C    26.3885  -15.8113
            12  O6a O    27.5983  -16.5191
            13  O6a O    26.3822  -14.4149
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C01093                      Compound
NAME        Cellobiono-1,5-lactone;
            Cellobiose-1,5-lactone;
            Cellobionolactone
FORMULA     C12H20O11
MASS        340.1006
REMARK      Same as: G10590
REACTION    R01442 R01443 R02365
ENZYME      1.1.99.18
DBLINKS     CAS: 52762-22-8
            PubChem: 4328
            ChEBI: 17863
            NIKKAJI: J961.197E
ATOM        23
            1   C1y C    24.4199  -14.7328
            2   C1y C    24.4199  -13.3952
            3   O2a O    22.8417  -16.0028
            4   C1y C    25.5850  -15.4048
            5   O7x O    25.5850  -12.7231
            6   C1b C    23.2732  -12.7231
            7   C1y C    20.7950  -16.3417
            8   C1y C    26.7563  -14.7328
            9   O1a O    25.5850  -16.8126
            10  C7x C    26.7563  -13.3952
            11  O1a O    22.2499  -13.5863
            12  O2x O    19.6237  -15.6699
            13  C1y C    20.7950  -17.6795
            14  O1a O    27.9151  -15.4048
            15  O6a O    27.8451  -12.7931
            16  C1y C    18.4647  -16.3417
            17  C1y C    19.6237  -18.3576
            18  O1a O    21.9601  -18.3576
            19  C1y C    18.4647  -17.6795
            20  C1b C    17.3182  -15.6760
            21  O1a O    19.6237  -19.7654
            22  O1a O    17.3182  -18.3576
            23  O1a O    16.2886  -16.5391
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       C01094                      Compound
NAME        D-Fructose 1-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R00866 R02071 R02568 R03232 R08407 R08548
PATHWAY     ko00051  Fructose and mannose metabolism
            ko01100  Metabolic pathways
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.7.1.3         2.7.1.56        2.7.1.61        2.7.1.69
            3.1.3.68        4.1.2.13
DBLINKS     CAS: 15978-08-2
            PubChem: 4329
            ChEBI: 18105
            KNApSAcK: C00019676
            3DMET: B04765
            NIKKAJI: J219.923H
ATOM        16
            1   C1z C    21.8368  -15.8996
            2   C1y C    21.4181  -17.2066
            3   O2x O    20.6713  -15.0689
            4   C1b C    23.1719  -14.6980
            5   O1a O    23.1180  -16.3696
            6   C1y C    20.0017  -17.2066
            7   O1a O    22.2423  -18.3527
            8   C1y C    19.5447  -15.8802
            9   O2b O    24.6631  -15.1376
            10  O1a O    19.1905  -18.3590
            11  C1b C    18.2182  -15.4553
            12  P1b P    26.0601  -15.1376
            13  O1a O    17.3685  -16.5821
            14  O1c O    27.4573  -15.1376
            15  O1c O    26.0601  -13.7404
            16  O1c O    26.0537  -16.5411
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1 #Either
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    6   8 1
///
ENTRY       C01095                      Compound
NAME        D-Ribose 5-diphosphate
FORMULA     C5H12O11P2
MASS        309.9855
DBLINKS     PubChem: 4330
            ChEBI: 28662
            NIKKAJI: J2.731.223C
ATOM        18
            1   C1y C    24.2401  -15.3483
            2   C1y C    24.6840  -16.6860
            3   C1b C    22.9153  -14.9366
            4   O2x O    25.3721  -14.5379
            5   C1y C    26.1053  -16.6860
            6   O1a O    23.8800  -17.8245
            7   O2b O    22.0728  -16.0492
            8   C1y C    26.5298  -15.3740
            9   O1a O    26.9351  -17.8116
            10  P1b P    20.6706  -16.0429
            11  O1a O    27.8612  -14.9495
            12  O2c O    19.2685  -16.0429
            13  O1c O    20.6706  -17.5086
            14  O1c O    20.6642  -14.6408
            15  P1b P    17.8728  -16.0429
            16  O1c O    17.8728  -17.5086
            17  O1c O    16.4708  -16.0429
            18  O1c O    17.8728  -14.6408
BOND        18
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1 #Up
            11   10  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    5   8 1
///
ENTRY       C01096                      Compound
NAME        Sorbitol 6-phosphate;
            D-Sorbitol 6-phosphate;
            D-Glucitol 6-phosphate
FORMULA     C6H15O9P
MASS        262.0454
REACTION    R00834 R02865 R02866 R02867 R02868 R03234 R05607 R05820
            R07133
PATHWAY     ko00051  Fructose and mannose metabolism
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.1.1.140       1.1.1.200       1.1.1.-         2.7.1.1
            2.7.1.69        3.1.3.50
DBLINKS     PubChem: 4331
            ChEBI: 17044
            3DMET: B04766
            NIKKAJI: J728.846H
ATOM        16
            1   C1c C    30.1764  -16.9424
            2   C1c C    30.1764  -15.5391
            3   C1c C    30.1764  -18.3394
            4   O1a O    31.5734  -16.9424
            5   C1c C    30.1764  -14.1421
            6   O1a O    28.7731  -15.5391
            7   C1b C    30.1764  -19.7427
            8   O1a O    31.5734  -18.3394
            9   C1b C    30.1764  -12.7388
            10  O1a O    31.5734  -14.1421
            11  O2b O    28.9663  -20.4444
            12  O1a O    31.3867  -12.0435
            13  P1b P    27.5628  -20.4316
            14  O1c O    26.1595  -20.4316
            15  O1c O    27.5693  -19.0346
            16  O1c O    27.5564  -21.8349
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
///
ENTRY       C01097                      Compound
NAME        D-Tagatose 6-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R02927 R03236 R03237 R03238 R03239 R03240 R05571 R08365
PATHWAY     ko00052  Galactose metabolism
ENZYME      1.1.1.251       2.7.1.11        2.7.1.56        2.7.1.101
            2.7.1.144       5.3.1.26        5.3.1.-
DBLINKS     PubChem: 4332
            ChEBI: 4251
            KNApSAcK: C00019683
            PDB-CCD: TA6
            3DMET: B04767
            NIKKAJI: J2.731.241A
ATOM        16
            1   C1y C    22.5618  -15.4048
            2   O2x O    23.7091  -14.5721
            3   C1y C    22.9946  -16.7686
            4   C1b C    21.2046  -14.9589
            5   C1z C    24.8698  -15.4048
            6   C1y C    24.4239  -16.7686
            7   O1a O    22.1487  -17.9160
            8   O2b O    20.1425  -15.9096
            9   C1b C    25.6172  -14.4059
            10  O1a O    26.0652  -15.7678
            11  O1a O    25.2632  -17.9226
            12  P1b P    18.7130  -15.9031
            13  O1a O    26.9438  -14.5479
            14  O1c O    17.2904  -15.9031
            15  O1c O    18.7197  -14.4103
            16  O1c O    18.7130  -17.3324
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    5   6 1
///
ENTRY       C01099                      Compound
NAME        L-Fuculose 1-phosphate
FORMULA     C6H13O8P
MASS        244.0348
REACTION    R02262 R03241
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      2.7.1.51        4.1.2.17
DBLINKS     PubChem: 4333
            ChEBI: 6220
            KNApSAcK: C00019651
            3DMET: B01377
            NIKKAJI: J1.419.302B
ATOM        15
            1   P1b P    24.5349  -14.8241
            2   O2b O    23.1470  -14.7607
            3   O1c O    25.9226  -14.8241
            4   O1c O    24.5349  -13.3666
            5   O1c O    24.5349  -16.2184
            6   C1b C    21.9447  -15.4579
            7   C5a C    21.9447  -16.8649
            8   O1a O    20.7232  -14.7672
            9   C1c C    20.7232  -17.5749
            10  O5a O    23.1470  -17.5620
            11  C1c C    19.5208  -15.4579
            12  C1c C    19.5208  -16.8649
            13  O1a O    20.7169  -18.9690
            14  C1a C    18.3121  -14.7672
            15  O1a O    18.3121  -17.5555
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1
            6     6   7 1
            7     7   9 1
            8     7  10 2
            9     8  11 1
            10    9  12 1
            11    9  13 1 #Down
            12   11  14 1 #Down
            13   12  15 1 #Down
            14   11  12 1
///
ENTRY       C01100                      Compound
NAME        L-Histidinol phosphate
FORMULA     C6H12N3O4P
MASS        221.0565
REACTION    R03013 R03243
PATHWAY     ko00340  Histidine metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.6.1.9         3.1.3.15
DBLINKS     CAS: 25679-93-0
            PubChem: 4334
            ChEBI: 16996
            KNApSAcK: C00007480
            PDB-CCD: HSA
            3DMET: B01378
            NIKKAJI: J540.521A
ATOM        14
            1   C8y C    31.5784  -16.7338
            2   C1b C    30.3915  -16.0559
            3   C1c C    29.1987  -16.7338
            4   C1b C    28.0107  -16.0559
            5   O2b O    26.8180  -16.7338
            6   P1b P    25.4221  -16.7322
            7   O1c O    25.4149  -15.3390
            8   O1c O    24.0288  -16.7322
            9   O1c O    25.4149  -18.1253
            10  N1a N    29.1958  -18.1268
            11  C8x C    31.7307  -18.1207
            12  N4x N    33.0969  -18.4045
            13  C8x C    33.7889  -17.1929
            14  N5x N    32.8504  -16.1603
BOND        14
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     1   2 1
            5     6   7 1
            6     6   8 1
            7     6   9 2
            8     2   3 1
            9     3  10 1 #Down
            10    1  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14    1  14 1
///
ENTRY       C01101                      Compound
NAME        L-Ribulose 5-phosphate
FORMULA     C5H11O8P
MASS        230.0192
REACTION    R02439 R03244 R05850
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.1.16        5.1.3.4         5.1.3.22        5.-.-.-
DBLINKS     CAS: 2922-69-2
            PubChem: 4335
            ChEBI: 17666
            KNApSAcK: C00019543
            PDB-CCD: HMS
            3DMET: B01379
            NIKKAJI: J974.176C
ATOM        14
            1   C1c C    27.4279  -16.5875
            2   C1c C    28.6429  -17.2860
            3   C5a C    26.2197  -17.2860
            4   O1a O    27.4279  -15.1892
            5   C1b C    29.8570  -16.5875
            6   O1a O    28.6429  -18.6840
            7   C1b C    24.9989  -16.5875
            8   O5a O    26.2197  -18.6840
            9   O2b O    31.0719  -17.2860
            10  O1a O    23.7907  -17.2860
            11  P1b P    32.4702  -17.2801
            12  O1c O    33.8741  -17.2801
            13  O1c O    32.4702  -15.8761
            14  O1c O    32.4702  -18.6783
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
///
ENTRY       C01102                      Compound
NAME        O-Phospho-L-homoserine
FORMULA     C4H10NO6P
MASS        199.0246
REACTION    R01466 R01771
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.1.39        4.2.3.1
DBLINKS     PubChem: 4336
            ChEBI: 15961
            KNApSAcK: C00007385
            3DMET: B01380
            NIKKAJI: J2.731.281K
ATOM        12
            1   C1b C    29.8900  -16.5200
            2   C1b C    28.6300  -15.8200
            3   C1c C    27.4400  -16.5200
            4   C6a C    26.2500  -15.8200
            5   N1a N    27.4400  -17.9200
            6   O6a O    24.9900  -16.5200
            7   O6a O    26.2500  -14.5600
            8   O2b O    31.0907  -15.8001
            9   P1b P    32.6200  -15.8200
            10  O1c O    34.0200  -15.8200
            11  O1c O    32.6200  -14.3500
            12  O1c O    32.6200  -17.2200
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Down
            5     4   6 1
            6     4   7 2
            7     1   8 1
            8     9  10 1
            9     9  11 1
            10    9  12 2
            11    8   9 1
///
ENTRY       C01103                      Compound
NAME        Orotidine 5'-phosphate;
            Orotidylic acid
FORMULA     C10H13N2O11P
MASS        368.0257
REACTION    R00965 R01870
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.2.10        4.1.1.23
DBLINKS     CAS: 2149-82-8
            PubChem: 4337
            ChEBI: 15842
            KNApSAcK: C00007583
            PDB-CCD: OMP
            3DMET: B01381
            NIKKAJI: J13.801K
ATOM        24
            1   C1y C    22.9176  -18.0836
            2   N4y N    24.2702  -15.9741
            3   O2x O    21.8195  -17.2955
            4   C1y C    22.5020  -19.3740
            5   C8y C    25.4615  -15.2790
            6   C8y C    23.1039  -15.2790
            7   C1y C    20.7337  -18.0836
            8   C1y C    21.1432  -19.3740
            9   O1a O    23.2962  -20.4660
            10  C8x C    25.4615  -13.9141
            11  C6a C    26.6280  -15.9554
            12  N4x N    23.1039  -13.9141
            13  O5x O    21.9374  -15.9493
            14  C1b C    19.4493  -17.6617
            15  O1a O    20.3429  -20.4660
            16  C8y C    24.2765  -13.2440
            17  O6a O    26.6280  -17.3018
            18  O6a O    27.6544  -15.2729
            19  O2b O    19.1764  -16.3401
            20  O5x O    24.2702  -12.1015
            21  P1b P    17.8238  -16.3401
            22  O1c O    16.4713  -16.3401
            23  O1c O    17.8238  -14.8475
            24  O1c O    17.8175  -17.6865
BOND        25
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1 #Up
            14    8  15 1 #Down
            15   10  16 1
            16   11  17 1
            17   11  18 2
            18   14  19 1
            19   16  20 2
            20   19  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24    7   8 1
            25   12  16 1
///
ENTRY       C01104                      Compound
NAME        Trimethylamine N-oxide;
            (CH3)3NO
FORMULA     C3H9NO
MASS        75.0684
REACTION    R02512 R02559 R02560
PATHWAY     ko00680  Methane metabolism
            ko02020  Two-component system
ENZYME      1.6.6.9         1.14.13.-       4.1.2.32
DBLINKS     CAS: 1184-78-7
            PubChem: 4338
            ChEBI: 15724
            3DMET: B01382
            NIKKAJI: J7.304K
ATOM        5
            1   N1d N    28.6419  -17.1500 #+
            2   C1a C    27.3450  -16.3615
            3   C1a C    27.4905  -18.3012
            4   C1a C    28.6419  -15.7237
            5   O3a O    30.1207  -18.1379 #-
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
///
ENTRY       C01107                      Compound
NAME        (R)-5-Phosphomevalonate;
            (R)-5-Phosphomevaloonic acid;
            (R)-Mevalonic acid 5-phosphate
FORMULA     C6H13O7P
MASS        228.0399
COMMENT     Intermediatery body ob Mevalonate pathway.
REACTION    R02245 R03245
PATHWAY     ko00900  Terpenoid backbone biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.7.1.36        2.7.4.2
DBLINKS     PubChem: 4339
            ChEBI: 17436
            KNApSAcK: C00007304
            PDB-CCD: PMV
            3DMET: B01383
            NIKKAJI: J956.436E
ATOM        14
            1   O6a O    10.2200  -17.7100
            2   C6a C    11.4324  -17.0100
            3   C1b C    12.6449  -17.7100
            4   C1d C    13.8573  -17.0100
            5   C1b C    15.0697  -17.7100
            6   C1b C    16.2822  -17.0100
            7   O2b O    17.4946  -17.7100
            8   O6a O    11.4324  -15.6102
            9   C1a C    14.8472  -16.0201
            10  O1a O    12.8674  -16.0201
            11  P1b P    18.8946  -17.7100
            12  O1c O    20.2946  -17.7100
            13  O1c O    18.8946  -16.3100
            14  O1c O    18.8946  -19.1100
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     4   9 1 #Up
            9     4  10 1 #Down
            10    7  11 1
            11   11  12 2
            12   11  13 1
            13   11  14 1
///
ENTRY       C01108                      Compound
NAME        1,2,3-Trihydroxybenzene;
            Pyrogallol;
            Pyrogallic acid;
            1,2,3-Benzenetriol
FORMULA     C6H6O3
MASS        126.0317
REMARK
COMMENT     catechol O-methyltransferase (COMT) inhibitor [HSA:1312]
            [PATH:hsa00350(1312)]
REACTION    R03246 R03247 R04297 R05250
PATHWAY     ko00632  Benzoate degradation via CoA ligation
            map07216  Catecholamine transferase inhibitors
ENZYME      1.13.11.35      1.97.1.2        4.1.1.59
DBLINKS     CAS: 87-66-1
            PubChem: 4340
            ChEBI: 16164
            KNApSAcK: C00002670
            PDB-CCD: PYG
            3DMET: B00240
            NIKKAJI: J3.903I
ATOM        9
            1   C8y C    22.7283  -16.1232
            2   C8y C    22.7283  -17.5310
            3   C8y C    21.5061  -15.4321
            4   O1a O    23.9314  -15.4256
            5   C8x C    21.5061  -18.2414
            6   O1a O    23.9377  -18.2286
            7   C8x C    20.3029  -16.1232
            8   O1a O    21.5061  -14.0371
            9   C8x C    20.3029  -17.5310
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     7   9 1
///
ENTRY       C01109                      Compound
NAME        4-Methylene-L-glutamine
FORMULA     C6H10N2O3
MASS        158.0691
REACTION    R02711 R02712
PATHWAY     ko00660  C5-Branched dibasic acid metabolism
ENZYME      3.5.1.67        6.3.1.7
DBLINKS     PubChem: 4341
            ChEBI: 16747
            3DMET: B01384
            NIKKAJI: J227.459K
ATOM        11
            1   N1a N    22.8900  -19.0400
            2   C5a C    21.7000  -18.3400
            3   C2c C    20.4400  -19.0400
            4   C1b C    19.2500  -18.3400
            5   C1c C    18.0600  -19.0400
            6   C6a C    16.8000  -18.3400
            7   O6a O    15.6100  -19.0400
            8   O6a O    16.8000  -16.9400
            9   C2a C    20.4400  -20.4400
            10  O5a O    21.7000  -16.9400
            11  N1a N    18.0600  -20.4400
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     3   9 2
            9     2  10 2
            10    5  11 1 #Down
///
ENTRY       C01110                      Compound
NAME        5-Amino-2-oxopentanoic acid;
            5-Amino-2-oxopentanoate;
            2-Oxo-5-amino-pentanoate;
            2-Oxo-5-aminopentanoate;
            alpha-Keto-delta-aminopentanoate;
            2-Oxo-5-aminovalerate
FORMULA     C5H9NO3
MASS        131.0582
REMARK
REACTION    R02457 R02459 R03248 R03249 R03250
PATHWAY     ko00330  Arginine and proline metabolism
            ko00472  D-Arginine and D-ornithine metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.3         2.6.1.8         2.6.1.21
DBLINKS     PubChem: 4342
            ChEBI: 17572
            LIPIDMAPS: LMFA01060169
            3DMET: B00241
            NIKKAJI: J315.454H
ATOM        9
            1   C5a C    23.3515  -16.5491
            2   C6a C    24.5623  -15.8536
            3   C1b C    22.1343  -15.8536
            4   O5a O    23.3515  -17.9530
            5   O6a O    25.7729  -16.5556
            6   O6a O    24.5558  -14.5897
            7   C1b C    20.9236  -16.5491
            8   C1b C    19.7128  -15.8536
            9   N1a N    18.4956  -16.5491
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C01111                      Compound
NAME        7,8-Dihydroxykynurenate
FORMULA     C10H7NO5
MASS        221.0324
REACTION    R03251 R03253
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.3.1.18        1.13.11.10
DBLINKS     PubChem: 4343
            ChEBI: 17508
            3DMET: B00242
            NIKKAJI: J2.380.286D
ATOM        16
            1   C8y C    28.5178  -17.5212
            2   C8y C    28.5178  -16.0496
            3   N5x N    29.8022  -18.2634
            4   C8y C    27.2404  -18.2634
            5   C8y C    29.7888  -15.3005
            6   C8x C    27.2404  -15.3206
            7   C8y C    31.0529  -17.4475
            8   C8y C    25.9829  -17.5212
            9   O1a O    27.2338  -19.7216
            10  C8x C    31.0794  -16.0430
            11  O1a O    29.8524  -14.2051
            12  C8x C    25.9829  -16.0496
            13  C6a C    31.8623  -17.9693
            14  O1a O    24.7905  -18.1718
            15  O6a O    32.9045  -17.3119
            16  O6a O    31.8555  -19.3900
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14   13  15 1
            15    7  10 1
            16    8  12 1
            17   13  16 2
///
ENTRY       C01112                      Compound
NAME        D-Arabinose 5-phosphate
FORMULA     C5H11O8P
MASS        230.0192
REACTION    R01530 R01573 R03254
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.5.1.55        2.7.1.54        5.3.1.13
DBLINKS     CAS: 13137-52-5
            PubChem: 4344
            ChEBI: 16241
            3DMET: B04768
            NIKKAJI: J652.796E
ATOM        14
            1   C1c C    27.5851  -15.9556
            2   C1c C    27.5851  -17.3100
            3   C1c C    27.5851  -14.6078
            4   C1b C    27.5851  -19.1487
            5   C4a C    27.5851  -13.2535
            6   O1a O    26.2371  -14.6078
            7   O2b O    28.7281  -20.0121
            8   O4a O    28.7591  -12.5764
            9   P1b P    30.0699  -20.0121
            10  O1c O    31.4240  -20.0121
            11  O1c O    30.0699  -18.6578
            12  O1c O    30.1337  -21.3600
            13  O1a O    28.9655  -15.9433
            14  O1a O    28.9655  -17.2911
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     9  10 1
            10    9  11 1
            11    9  12 2
            12    1  13 1
            13    2  14 1
///
ENTRY       C01113                      Compound
NAME        D-Galactose 6-phosphate;
            6-Phospho-D-galactose
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R03240 R03255 R03256 R06110
PATHWAY     ko00052  Galactose metabolism
ENZYME      3.2.1.85        5.3.1.26
DBLINKS     PubChem: 4345
            ChEBI: 4141
            3DMET: B04769
            NIKKAJI: J2.731.379E
ATOM        16
            1   P1b P    25.9015  -16.0011
            2   O2b O    27.3009  -16.0070
            3   O1c O    25.8898  -17.4005
            4   O1c O    24.5021  -16.0011
            5   O1c O    25.8898  -14.6076
            6   C1b C    28.3679  -15.0973
            7   C1y C    29.5748  -15.8029
            8   C1y C    29.5748  -17.2021
            9   O2x O    30.7818  -15.0973
            10  C1y C    30.7818  -17.9018
            11  O1a O    28.3679  -17.9018
            12  C1y C    32.0005  -15.8029
            13  C1y C    32.0005  -17.1964
            14  O1a O    30.7876  -19.3012
            15  O1a O    33.2191  -15.0973
            16  O1a O    33.2132  -17.9018
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Either
            15   13  16 1 #Down
            16   12  13 1
///
ENTRY       C01114                      Compound
NAME        L-Arabinono-1,4-lactone;
            L-Arabonolactone
FORMULA     C5H8O5
MASS        148.0372
REACTION    R01757 R02526
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.46        3.1.1.15
DBLINKS     CAS: 51532-86-6
            PubChem: 4346
            ChEBI: 17100
            3DMET: B01385
            NIKKAJI: J1.782.210A
ATOM        10
            1   C1y C    21.5518  -15.3869
            2   C1y C    21.9762  -16.7246
            3   O7x O    22.6773  -14.5765
            4   C1b C    20.2205  -14.9495
            5   C1y C    23.3848  -16.7246
            6   O1a O    21.1465  -17.8566
            7   C7x C    23.8158  -15.3869
            8   O1a O    19.1784  -15.8821
            9   O1a O    24.2081  -17.8566
            10  O6a O    24.9307  -14.9495
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 2
            10    5   7 1
///
ENTRY       C01115                      Compound
NAME        L-Galactono-1,4-lactone
FORMULA     C6H10O6
MASS        178.0477
REACTION    R00640 R00643 R03257 R07675 R07680
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.122       1.3.2.3         1.3.3.12        3.1.1.-
DBLINKS     CAS: 1668-08-2
            PubChem: 4347
            ChEBI: 17464
            KNApSAcK: C00007388
            3DMET: B04770
            NIKKAJI: J630.331E
ATOM        12
            1   C1c C    20.6149  -20.0885
            2   C1b C    19.3759  -20.8043
            3   O1a O    18.1678  -20.1071
            4   C1y C    22.2600  -22.1200
            5   C1y C    23.6600  -22.1200
            6   C7x C    24.0926  -20.7885
            7   O7x O    22.9600  -19.9656
            8   C1y C    21.8274  -20.7885
            9   O6a O    25.4122  -20.3597
            10  O1a O    24.4829  -23.2526
            11  O1a O    21.4371  -23.2526
            12  O1a O    20.6146  -18.6904
BOND        12
            1     1   2 1
            2     2   3 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     4   8 1
            8     6   9 2
            9     5  10 1 #Up
            10    4  11 1 #Down
            11    1   8 1
            12    1  12 1 #Down
///
ENTRY       C01117                      Compound
NAME        Nucleoside 5'-phosphate
FORMULA     C5H10O7PR
REACTION    R02934 R03258 R03259
ENZYME      2.7.1.77        2.7.6.4         3.1.4.17
DBLINKS     PubChem: 4348
            ChEBI: 16701
ATOM        14
            1   P1b P    26.2501  -15.5600
            2   O2b O    27.6474  -15.5658
            3   O1c O    24.8472  -15.5600
            4   O1c O    26.2501  -14.1628
            5   O1c O    26.2384  -16.9630
            6   C1b C    27.9337  -16.9396
            7   C1y C    29.2665  -17.3721
            8   C1y C    29.6874  -18.7166
            9   O2x O    30.3889  -16.5595
            10  C1y C    31.0904  -18.7166
            11  O1a O    28.8574  -19.8390
            12  C1y C    31.5288  -17.3721
            13  O1a O    31.9147  -19.8449
            14  R   R    32.8499  -16.9396
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1
///
ENTRY       C01118                      Compound
NAME        O-Succinyl-L-homoserine;
            O4-Succinyl-L-homoserine;
            O-Succinylhomoserine
FORMULA     C8H13NO6
MASS        219.0743
REACTION    R00999 R01288 R01777 R02508 R03260 R04946
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00920  Sulfur metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.3.1.46        2.5.1.48        2.5.1.-
DBLINKS     CAS: 1492-23-5
            PubChem: 4349
            ChEBI: 16160
            KNApSAcK: C00019621
            3DMET: B01386
            NIKKAJI: J1.770.210F
ATOM        15
            1   C7a C    27.0957  -16.8693
            2   O7a O    28.3197  -16.1596
            3   O6a O    27.0957  -18.2820
            4   C1b C    29.5501  -16.8627
            5   C1b C    30.7742  -16.1596
            6   C1c C    31.9980  -16.8627
            7   C6a C    33.2286  -16.1530
            8   N1a N    32.0046  -18.2820
            9   O6a O    34.4526  -16.8627
            10  O6a O    33.2286  -14.9539
            11  C1b C    25.8786  -16.1682
            12  C1b C    24.6822  -16.8606
            13  C6a C    23.4940  -16.1761
            14  O6a O    22.3045  -16.8646
            15  O6a O    23.4925  -14.7703
BOND        14
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1 #Up
            8     7   9 1
            9     7  10 2
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
///
ENTRY       C01119                      Compound
NAME        Oxidized dithiothreitol
FORMULA     C4H8O2S2
MASS        151.9966
REACTION    R03511 R03512 R03645 R05830
ENZYME      1.1.4.1         1.1.4.2
DBLINKS     CAS: 51621-02-4
            PubChem: 4350
            ChEBI: 16912
            PDB-CCD: DTD
            NIKKAJI: J37.430J
ATOM        8
            1   S3x S    27.0514  -16.2164
            2   S3x S    27.0514  -17.6174
            3   C1x C    28.2686  -18.3216
            4   C1y C    29.4718  -17.6174
            5   C1y C    29.4718  -16.2164
            6   C1x C    28.2686  -15.5193
            7   O1a O    30.6869  -18.3208
            8   O1a O    30.6869  -15.5201
BOND        8
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   1 1
            6     4   7 1 #Up
            7     1   2 1
            8     5   8 1 #Down
///
ENTRY       C01120                      Compound
NAME        Sphinganine 1-phosphate;
            Dihydrosphingosine 1-phosphate
FORMULA     C18H40NO5P
MASS        381.2644
REMARK
REACTION    R02464 R02976 R06520
PATHWAY     ko00600  Sphingolipid metabolism
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      2.7.1.91        3.1.3.4         3.1.3.-         4.1.2.27
DBLINKS     CAS: 19794-97-9
            PubChem: 4351
            ChEBI: 16893
            LIPIDMAPS: LMSP01050002
            LipidBank: PSP6003
            KNApSAcK: C00007541
            3DMET: B04771
            NIKKAJI: J773.227I
ATOM        25
            1   C1c C    18.2886   -9.1161
            2   C1c C    19.5161   -9.7973
            3   N1a N    18.2763   -7.7166
            4   C1b C    17.0855   -9.8281
            5   C1b C    20.7253   -9.0916
            6   O1a O    19.5283  -11.2029
            7   O2b O    15.8701   -9.1407
            8   C1b C    21.9406   -9.7727
            9   C1b C    23.1497   -9.0670
            10  C1b C    24.3712   -9.7483
            11  C1b C    25.5804   -9.0424
            12  C1b C    26.7957   -9.7238
            13  C1b C    28.0110   -9.0178
            14  C1b C    29.2263   -9.6992
            15  C1b C    30.4354   -8.9872
            16  C1b C    31.6569   -9.6747
            17  C1b C    32.8661   -8.9627
            18  C1b C    34.0875   -9.6501
            19  C1b C    35.2906   -8.9381
            20  C1b C    36.5181   -9.6255
            21  C1a C    37.7212   -8.9136
            22  P1b P    14.4701   -9.1407
            23  O1c O    14.4701   -7.7407
            24  O1c O    13.0701   -9.1407
            25  O1c O    14.4701  -10.5407
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21    7  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
///
ENTRY       C01121                      Compound
NAME        Streptidine 6-phosphate
FORMULA     C8H19N6O7P
MASS        342.1053
REACTION    R04222 R05547
PATHWAY     ko00521  Streptomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.2.27
DBLINKS     PubChem: 4352
            ChEBI: 17913
            3DMET: B01387
            NIKKAJI: J2.731.597F
ATOM        22
            1   C1y C    23.2011  -16.4383
            2   C1y C    21.9917  -15.7397
            3   C1y C    23.2011  -17.8297
            4   O2b O    24.4107  -15.7454
            5   C1y C    20.7881  -16.4383
            6   N1b N    21.9800  -14.3540
            7   C1y C    21.9917  -18.5225
            8   O1a O    24.3990  -18.5225
            9   P1b P    25.7963  -15.7397
            10  C1y C    20.7881  -17.8297
            11  O1a O    19.5845  -15.7572
            12  C2c C    20.7824  -13.6553
            13  O1a O    21.9800  -20.1548
            14  O1c O    25.7904  -17.1311
            15  O1c O    27.1877  -15.7397
            16  O1c O    25.7904  -14.3540
            17  N1b N    19.5845  -18.5225
            18  N1a N    19.5845  -14.3540
            19  N2a N    20.7824  -12.2639
            20  C2c C    18.3809  -17.8356
            21  N1a N    17.1773  -18.5284
            22  N2a N    18.3809  -16.4500
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Down
            13    9  14 1
            14    9  15 1
            15    9  16 2
            16   10  17 1 #Up
            17   12  18 1
            18   12  19 2
            19   17  20 1
            20   20  21 1
            21   20  22 2
            22    7  10 1
///
ENTRY       C01122                      Compound
NAME        cis-2,3-Dehydroacyl-CoA
FORMULA     C24H37N7O17P3SR
REACTION    R00387 R03224
ENZYME      1.3.1.37        4.2.1.17
DBLINKS     PubChem: 4353
ATOM        53
            1   N4y N     0.8207    3.1034
            2   C1y C     0.5448    1.3483
            3   C8y C    -0.4828    3.1000
            4   C8x C     0.8310    3.8586
            5   C1y C     0.3207    0.6448
            6   O2x O    -0.0724    1.7966
            7   C8y C    -0.4828    3.8586
            8   N5x N    -1.1414    2.7172
            9   N5x N     0.1724    4.2414
            10  C1y C    -0.4448    0.6448
            11  O1a O     0.7621    0.0379
            12  C1y C    -0.6828    1.3586
            13  C8y C    -1.1414    4.2345
            14  C8x C    -1.7897    3.1000
            15  O2b O    -0.8310    0.1069
            16  C1b C    -1.3862    1.5793
            17  N5x N    -1.7897    3.8586
            18  N1a N    -1.1414    4.9862
            19  P1b P    -1.6276    0.1103
            20  O2b O    -2.4138    1.0966
            21  O1c O    -1.5690    0.8241
            22  O1c O    -2.3621    0.0931
            23  O1c O    -1.6345   -0.6414
            24  P1b P    -3.6103    1.0828
            25  O2c O    -3.6103   -0.5069
            26  O1c O    -3.6207    1.8138
            27  O1c O    -4.3621    1.0931
            28  P1b P    -3.6034   -2.0345
            29  O2b O    -2.7690   -2.0345
            30  O1c O    -3.6172   -2.9207
            31  O1c O    -4.3000   -2.0379
            32  C1b C    -2.1759   -1.6448
            33  C1d C    -1.5276   -2.0207
            34  C1c C    -0.8793   -1.6448
            35  C1a C    -1.5241   -2.6000
            36  C1a C    -1.5172   -1.3379
            37  C5a C    -0.2276   -2.0207
            38  O1a O    -0.8793   -0.8966
            39  N1b N     0.4207   -1.6448
            40  O5a O    -0.2276   -2.7690
            41  C1b C     1.0690   -2.0207
            42  C1b C     1.7207   -1.6448
            43  C5a C     2.3690   -2.0207
            44  N1b N     3.0172   -1.6448
            45  O5a O     2.3690   -2.7690
            46  C1b C     3.6690   -2.0207
            47  C1b C     4.3172   -1.6448
            48  S2a S     4.9690   -2.0207
            49  C5a C     5.6172   -1.6448
            50  C2b C     6.2655   -2.0207
            51  O5a O     5.6172   -0.8931
            52  C2b C     7.0138   -2.0207
            53  R   R     7.5724   -1.5793
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1
///
ENTRY       C01123                      Compound
NAME        (-)-trans-Isopiperitenol
FORMULA     C10H16O
MASS        152.1201
REMARK
REACTION    R02469 R03261
PATHWAY     ko00902  Monoterpenoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.223       1.14.13.47
DBLINKS     PubChem: 4354
            ChEBI: 15406
            LIPIDMAPS: LMPR0102090006
            KNApSAcK: C00000815
            3DMET: B01388
            NIKKAJI: J487.293B
ATOM        11
            1   C1y C    28.2337  -18.0158
            2   C1y C    29.4436  -17.3149
            3   C1x C    27.0181  -17.3149
            4   C2c C    28.2395  -19.4128
            5   C2x C    29.4436  -15.9120
            6   O1a O    30.6547  -18.0100
            7   C1x C    27.0181  -15.9120
            8   C1a C    27.0239  -20.1149
            9   C2a C    29.4495  -20.1089
            10  C2y C    28.2337  -15.2158
            11  C1a C    28.2395  -13.8131
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11    7  10 1
///
ENTRY       C01124                      Compound
NAME        18-Hydroxycorticosterone
FORMULA     C21H30O5
MASS        362.2093
REMARK
REACTION    R03262 R03263
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.14.15.4       1.14.15.5
DBLINKS     CAS: 561-65-9
            PubChem: 4355
            ChEBI: 16485
            LIPIDMAPS: LMST02030091
            3DMET: B04772
            NIKKAJI: J188.422K
ATOM        26
            1   C1z C    23.8372  -15.4914
            2   C1y C    23.9015  -16.8683
            3   C1y C    25.0288  -14.7999
            4   C1x C    22.6332  -14.8123
            5   C1b C    23.9015  -14.1454
            6   C1y C    22.6395  -17.5598
            7   C1x C    26.2142  -16.8743
            8   C1x C    26.2206  -15.4974
            9   C5a C    25.0350  -13.4600
            10  C1y C    21.4416  -15.5037
            11  O1a O    22.6640  -13.4723
            12  C1y C    21.4539  -16.8807
            13  C1x C    22.6209  -18.9181
            14  O1a O    20.2747  -14.8430
            15  C1z C    20.2747  -17.5721
            16  C1x C    21.4663  -19.6096
            17  C2y C    20.2747  -18.9241
            18  C1x C    19.1015  -16.8991
            19  C1a C    20.2747  -16.1560
            20  C2x C    19.1015  -19.6157
            21  C1x C    17.9347  -17.5721
            22  C5x C    17.9347  -18.9241
            23  O5x O    16.7676  -19.5912
            24  O5a O    23.8373  -12.7607
            25  C1b C    26.2845  -12.7463
            26  O1a O    27.4832  -13.4460
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1 #Up
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   17  20 2
            20   18  21 1
            21   20  22 1
            22   22  23 2
            23    7   8 1
            24   10  12 1
            25   16  17 1
            26   21  22 1
            27    9  24 2
            28    9  25 1
            29   25  26 1
///
ENTRY       C01125                      Compound
NAME        Dihydro-4,4-dimethyl-2,3-Furandione;
            2-Dehydropantoyl lactone;
            2-Dehydropantolactone
FORMULA     C6H8O3
MASS        128.0473
REACTION    R03155 R03156
ENZYME      1.1.1.168       1.1.1.214       1.1.99.27
DBLINKS     CAS: 13031-04-4
            PubChem: 4356
            ChEBI: 18395
            3DMET: B00243
            NIKKAJI: J27.237J
ATOM        9
            1   C1z C    20.0900  -20.5100
            2   C5x C    21.4900  -20.5100
            3   C7x C    21.9226  -19.1785
            4   O7x O    20.7900  -18.3556
            5   C1x C    19.6574  -19.1785
            6   O6a O    23.2422  -18.7497
            7   O5x O    22.3129  -21.6426
            8   C1a C    19.2671  -21.6426
            9   C1a C    20.7256  -21.7574
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 2
            7     2   7 2
            8     1   8 1
            9     1   9 1
///
ENTRY       C01126                      Compound
NAME        2-trans,6-trans-Farnesol;
            (2E,6E)-Farnesol;
            trans-Farnesol
FORMULA     C15H26O
MASS        222.1984
REMARK
REACTION    R03264 R03265 R08697
PATHWAY     ko00909  Sesquiterpenoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.216       3.1.7.1         5.2.1.9
DBLINKS     CAS: 106-28-5
            PubChem: 4357
            ChEBI: 16619
            LipidBank: IIP0051
            KNApSAcK: C00003132
            3DMET: B00244
            NIKKAJI: J5.049K
ATOM        16
            1   C2c C    27.6406  -17.3193
            2   C2b C    28.8570  -18.0178
            3   C1b C    26.4358  -18.0178
            4   C1a C    27.6406  -15.9166
            5   C1b C    30.0675  -17.3193
            6   C1b C    25.2194  -17.3193
            7   C1b C    31.2840  -18.0178
            8   C2b C    24.0088  -18.0178
            9   C2c C    32.4888  -17.3193
            10  C2c C    22.7981  -17.3193
            11  C2b C    33.7109  -18.0178
            12  C1a C    32.4888  -15.9166
            13  C1a C    21.5817  -18.0178
            14  C1a C    22.7981  -15.9166
            15  C1b C    34.9216  -17.3193
            16  O1a O    36.1322  -18.0178
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   15  16 1
///
ENTRY       C01127                      Compound
NAME        4-Hydroxy-2-oxoglutarate;
            4-Hydroxy-2-oxoglutaric acid
FORMULA     C5H6O6
MASS        162.0164
REACTION    R00470 R03266
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
ENZYME      2.6.1.23        4.1.3.16
DBLINKS     PubChem: 4358
            ChEBI: 30923
            3DMET: B00245
            NIKKAJI: J536.231H
ATOM        11
            1   C1c C    27.6303  -17.2554
            2   C6a C    26.4141  -16.5604
            3   C1b C    28.8401  -16.5604
            4   O1a O    27.6303  -18.6582
            5   O6a O    26.4205  -15.1575
            6   O6a O    25.2043  -17.2617
            7   C5a C    30.0499  -17.2554
            8   C6a C    31.2661  -16.5604
            9   O5a O    30.0499  -18.6582
            10  O6a O    32.4759  -17.2617
            11  O6a O    31.2597  -15.1575
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 2
///
ENTRY       C01128                      Compound
NAME        Complement component C3b
DBLINKS     PubChem: 4359
///
ENTRY       C01129                      Compound
NAME        Complement component C4b
DBLINKS     PubChem: 4360
///
ENTRY       C01131                      Compound
NAME        L-Rhamnulose 1-phosphate
FORMULA     C6H13O8P
MASS        244.0348
REACTION    R02263 R03014
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      2.7.1.5         4.1.2.19
DBLINKS     PubChem: 4362
            ChEBI: 17892
            KNApSAcK: C00019653
            3DMET: B01389
            NIKKAJI: J2.731.617D
ATOM        15
            1   P1b P    25.3623  -18.9175
            2   O2b O    26.7592  -18.9175
            3   O1c O    23.9655  -18.9175
            4   O1c O    25.3623  -17.5264
            5   O1c O    25.3564  -20.3201
            6   C1b C    26.7592  -20.3201
            7   C5a C    27.9814  -21.0243
            8   C1c C    27.9814  -22.4212
            9   O5a O    29.1862  -20.3201
            10  C1c C    29.1862  -23.1313
            11  O1a O    26.7592  -23.1313
            12  C1c C    29.1862  -24.5282
            13  O1a O    30.4027  -22.4212
            14  C1a C    27.9814  -25.2207
            15  O1a O    30.4027  -25.2207
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1 #Up
            11   10  12 1
            12   10  13 1 #Up
            13   12  14 1
            14   12  15 1 #Up
///
ENTRY       C01132                      Compound
NAME        N-Acetyl-D-galactosamine;
            N-Acetyl-D-chondrosamine;
            2-Acetamido-2-deoxy-D-galactose
FORMULA     C8H15NO6
MASS        221.0899
REMARK
REACTION    R03492 R04183 R04184 R04586 R05963 R05966 R06001 R06004
            R07809 R07810 R08366 R08967
PATHWAY     ko00052  Galactose metabolism
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.7.1.69        2.7.1.157       2.7.1.162       3.2.1.49
            3.2.1.52
DBLINKS     CAS: 14215-68-0 1811-31-0
            PubChem: 4363
            ChEBI: 28037
            3DMET: B04773
            NIKKAJI: J199.634G J382.936G
ATOM        15
            1   C1y C    37.8465  -22.0732
            2   C1y C    36.6684  -22.7559
            3   C1y C    37.8465  -20.7199
            4   N1b N    38.8849  -23.0942
            5   C1y C    35.5075  -22.0732
            6   O1a O    36.6741  -24.1033
            7   O2x O    36.6684  -20.0374
            8   O1a O    39.0250  -20.0374
            9   C5a C    40.2208  -23.8291
            10  C1y C    35.5075  -20.7199
            11  O1a O    34.3408  -22.7559
            12  C1a C    41.5275  -23.1524
            13  O5a O    40.2266  -25.4800
            14  C1b C    34.3408  -20.0374
            15  O1a O    33.3084  -20.9241
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Either
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1
///
ENTRY       C01133                      Compound
NAME        N-Acetyl-D-glucosaminate
FORMULA     C8H15NO7
MASS        237.0849
REACTION    R01202 R01203
ENZYME      1.1.1.240       1.1.3.29
DBLINKS     PubChem: 4364
            ChEBI: 16948 38439
            NIKKAJI: J672.104D
ATOM        16
            1   C1c C    27.0495  -15.2021
            2   C1c C    27.0495  -16.5315
            3   N1b N    28.3732  -15.2021
            4   C6a C    27.0495  -13.8844
            5   C1c C    27.0495  -17.8492
            6   O1a O    25.9300  -16.5024
            7   C5a C    30.5947  -14.1001
            8   O6a O    25.9067  -13.2256
            9   O6a O    28.1982  -13.2256
            10  C1c C    27.0495  -19.1729
            11  O1a O    28.5714  -17.8144
            12  C1a C    30.5655  -12.7707
            13  O5a O    31.7491  -14.7358
            14  C1b C    27.0495  -20.4906
            15  O1a O    28.5714  -19.1438
            16  O1a O    26.1050  -21.1203
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   10  15 1
            15   14  16 1
///
ENTRY       C01134                      Compound
NAME        Pantetheine 4'-phosphate;
            4'-Phosphopantetheine;
            Phosphopantetheine;
            D-Pantetheine 4'-phosphate
FORMULA     C11H23N2O7PS
MASS        358.0964
REACTION    R01623 R02971 R03035 R03036 R03269 R04588
PATHWAY     ko00770  Pantothenate and CoA biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.1.49        2.7.1.33        2.7.1.34        2.7.7.3
            3.1.4.14        3.6.1.9         4.1.1.36
DBLINKS     PubChem: 4365
            ChEBI: 16858
            KNApSAcK: C00007448
            PDB-CCD: PNS
            3DMET: B04774
            NIKKAJI: J1.112.929C
ATOM        22
            1   C1c C    26.6104  -16.6425
            2   C5a C    27.8096  -17.3349
            3   N1b N    29.0087  -16.6425
            4   C1b C    30.2079  -17.3349
            5   C1b C    31.4070  -16.6425
            6   C5a C    32.6062  -17.3349
            7   N1b N    33.8053  -16.6425
            8   C1b C    35.0046  -17.3349
            9   C1b C    36.2037  -16.6425
            10  S1a S    37.4273  -17.3493
            11  O5a O    32.6062  -18.7193
            12  O5a O    27.8096  -18.7195
            13  O1a O    26.6104  -15.2578
            14  C1d C    25.3825  -17.3512
            15  C1b C    24.1946  -16.6651
            16  C1a C    24.3926  -18.3412
            17  C1a C    26.5125  -18.3412
            18  O2b O    23.0034  -17.3527
            19  P1b P    21.6034  -17.3527
            20  O1c O    20.2034  -17.3527
            21  O1c O    21.6035  -15.9603
            22  O1c O    21.6033  -18.7597
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    6  11 2
            11    2  12 2
            12    1  13 1 #Up
            13    1  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
///
ENTRY       C01135                      Compound
NAME        Phospho-beta-D-glucoside
PATHWAY     ko02060  Phosphotransferase system (PTS)
DBLINKS     PubChem: 4366
            ChEBI: 16218
///
ENTRY       C01136                      Compound
NAME        S-Acetyldihydrolipoamide;
            6-S-Acetyldihydrolipoamide
FORMULA     C10H19NO2S2
MASS        249.0857
DBLINKS     PubChem: 4367
            ChEBI: 16807
            3DMET: B00246
            NIKKAJI: J2.731.632H
ATOM        15
            1   C1c C    26.4029  -17.6174
            2   C1b C    27.6074  -18.3190
            3   S2a S    26.4029  -16.2085
            4   C1b C    25.1927  -18.3190
            5   C1b C    28.8233  -17.6174
            6   C5a C    27.6074  -15.5127
            7   C1b C    23.9768  -17.6174
            8   C1b C    30.0395  -18.3190
            9   C1a C    28.8233  -16.2085
            10  O5a O    27.6074  -14.1155
            11  C1b C    31.2497  -17.6174
            12  C5a C    32.4599  -18.3190
            13  N1a N    33.6641  -17.6174
            14  O5a O    32.4599  -19.7162
            15  S1a S    22.7803  -18.3092
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14    7  15 1
///
ENTRY       C01137                      Compound
NAME        S-Adenosylmethioninamine;
            (5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium;
            (5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium cation;
            S-Adenosyl-(5')-3-methylthiopropylamine
FORMULA     C14H23N6O3S
MASS        355.1552
REMARK
COMMENT     decarboxy-AdoMet
REACTION    R00178 R01920 R02869 R03271 R08359
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      2.5.1.16        2.5.1.22        2.5.1.23        4.1.1.50
DBLINKS     PubChem: 4368
            ChEBI: 15625
            3DMET: B04775
            NIKKAJI: J39.567F
ATOM        24
            1   N4y N    28.7473  -15.0358
            2   C8y C    29.8064  -15.7732
            3   C1y C    27.4540  -15.4514
            4   C8x C    29.2213  -13.6372
            5   C8y C    31.0412  -14.8661
            6   N5x N    29.9470  -17.1951
            7   O2x O    26.3128  -14.6029
            8   C1y C    27.0209  -16.7037
            9   N5x N    30.6667  -13.6489
            10  C8y C    32.2994  -15.4220
            11  C8x C    31.2695  -17.7862
            12  C1y C    25.2069  -15.3928
            13  C1y C    25.6398  -16.7037
            14  O1a O    27.4305  -18.0379
            15  N5x N    32.4632  -16.9085
            16  N1a N    33.4054  -14.5969
            17  C1b C    23.9076  -14.9832
            18  O1a O    25.1892  -18.0321
            19  S0  S    22.7958  -15.8200 #+
            20  C1b C    21.5785  -15.1178
            21  C1a C    22.8076  -17.2186
            22  C1b C    20.3672  -15.8142
            23  C1b C    19.1617  -15.1178
            24  N1a N    17.9504  -15.8142
BOND        26
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24    5   9 1
            25   11  15 1
            26   12  13 1
///
ENTRY       C01138                      Compound
NAME        Streptomycin 6-phosphate
FORMULA     C21H40N7O15P
MASS        661.232
REACTION    R02225 R02228 R05515
PATHWAY     ko00521  Streptomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.7.1.72        3.1.3.39
DBLINKS     PubChem: 4369
            ChEBI: 16479
            3DMET: B01390
            NIKKAJI: J541.201C
ATOM        44
            1   C1y C    35.8348  -21.2339
            2   C1y C    36.2440  -19.9819
            3   C1z C    34.5223  -21.2339
            4   O2a O    37.5142  -22.3357
            5   O2a O    37.7792  -18.6214
            6   O2x O    35.1726  -19.2174
            7   C1y C    34.1252  -19.9819
            8   C4a C    33.2162  -21.9624
            9   O1a O    34.5284  -22.4920
            10  C1y C    36.4306  -24.4124
            11  C1y C    37.7490  -16.9959
            12  C1a C    32.8790  -19.5725
            13  O4a O    32.0903  -21.2941
            14  C1y C    36.4306  -25.7367
            15  O2x O    35.2808  -23.7564
            16  C1y C    36.6172  -16.3278
            17  C1y C    38.8988  -16.3278
            18  C1y C    35.2808  -26.4050
            19  C1y C    34.1491  -24.4124
            20  C1y C    36.6172  -15.0035
            21  N1b N    34.7873  -17.1464
            22  C1y C    38.8988  -15.0035
            23  O1a O    40.0305  -16.9780
            24  C1y C    34.1491  -25.7367
            25  O1a O    35.2808  -27.7173
            26  C1b C    33.0175  -23.7564
            27  C1y C    37.7490  -14.3472
            28  O1a O    35.7009  -14.2708
            29  C2c C    33.6555  -16.4903
            30  O2b O    40.0305  -14.3413
            31  O1a O    33.0113  -26.3870
            32  O1a O    31.8796  -24.4124
            33  N1b N    37.7430  -13.0349
            34  N1a N    32.5178  -17.1404
            35  N2a N    33.6615  -15.1781
            36  C2c C    36.6113  -12.3848
            37  N2a N    36.6052  -11.0785
            38  N1a N    35.4795  -13.0409
            39  N1b N    37.6377  -26.4313
            40  C1a C    38.8470  -25.7306
            41  P1b P    41.4305  -14.3413
            42  O1c O    42.8305  -14.3413
            43  O1c O    41.4305  -15.7413
            44  O1c O    41.4305  -12.9413
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     3   9 1
            9    10   4 1 #Up
            10   11   5 1 #Down
            11    7  12 1 #Down
            12    8  13 2
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1
            24   18  25 1 #Down
            25   19  26 1 #Down
            26   20  27 1
            27   20  28 1 #Down
            28   21  29 1
            29   22  30 1 #Down
            30   24  31 1 #Up
            31   26  32 1
            32   27  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   33  36 1
            36   36  37 2
            37   36  38 1
            38    6   7 1
            39   19  24 1
            40   22  27 1
            41   14  39 1 #Up
            42   39  40 1
            43   30  41 1
            44   41  42 1
            45   41  43 1
            46   41  44 2
///
ENTRY       C01139                      Compound
NAME        [Acetyl-CoA carboxylase]
FORMULA     C4H6N2O3R2
REACTION    R03272 R03273
ENZYME      2.7.11.27       3.1.3.44
DBLINKS     PubChem: 4370
ATOM        11
            1   C1c C    27.7646  -22.0083
            2   C5a C    26.5482  -22.7126
            3   N1b N    27.7646  -20.6115
            4   C1b C    28.9695  -22.7126
            5   N1b N    25.3376  -22.0083
            6   O5a O    26.5482  -24.1153
            7   C5a C    26.5482  -19.9130
            8   O1a O    30.1802  -22.0083
            9   R   R    24.1270  -22.7126
            10  O5a O    26.5482  -18.5161
            11  R   R    25.3376  -20.6115
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C01140                      Compound
NAME        alpha-D-Glucosyl-protein
FORMULA     C6H11O6R
REACTION    R02420
ENZYME      2.4.1.113
DBLINKS     PubChem: 4371
ATOM        13
            1   C1y C    27.4507  -15.5373
            2   O2x O    28.6679  -14.8419
            3   C1y C    27.4507  -16.9346
            4   C1b C    26.2532  -14.8419
            5   C1y C    29.8912  -15.5373
            6   C1y C    28.6679  -17.6429
            7   O1a O    26.2532  -17.6429
            8   O1a O    25.1841  -15.7434
            9   C1y C    29.8912  -16.9346
            10  O2a O    31.1018  -14.8419
            11  O1a O    28.6679  -19.0403
            12  O1a O    31.1018  -17.6429
            13  R   R    32.5055  -14.8353
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1
///
ENTRY       C01141                      Compound
NAME        beta-Adrenergic receptor;
            [beta-Adrenergic receptor]
FORMULA     C4H6N2O3R2
REACTION    R03274
ENZYME      2.7.11.15
DBLINKS     PubChem: 4372
ATOM        11
            1   C1c C    27.7646  -22.0083
            2   C5a C    26.5482  -22.7126
            3   N1b N    27.7646  -20.6115
            4   C1b C    28.9695  -22.7126
            5   N1b N    25.3376  -22.0083
            6   O5a O    26.5482  -24.1153
            7   C5a C    26.5482  -19.9130
            8   O1a O    30.1802  -22.0083
            9   R   R    24.1270  -22.7126
            10  O5a O    26.5482  -18.5161
            11  R   R    25.3376  -20.6115
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C01142                      Compound
NAME        (3S)-3,6-Diaminohexanoate;
            L-beta-Lysine
FORMULA     C6H14N2O2
MASS        146.1055
REACTION    R00461 R03275
PATHWAY     ko00310  Lysine degradation
ENZYME      5.4.3.2         5.4.3.3
DBLINKS     PubChem: 4373
            ChEBI: 15613
            3DMET: B01391
            NIKKAJI: J79.639E
ATOM        10
            1   C1b C    23.9930  -15.1192
            2   C1c C    22.7842  -15.8200
            3   C6a C    25.2017  -15.8200
            4   C1b C    21.5692  -15.1192
            5   N1a N    22.7842  -17.4315
            6   O6a O    25.2017  -17.4315
            7   O6a O    26.4168  -15.1192
            8   C1b C    20.3604  -15.8200
            9   C1b C    19.1519  -15.1192
            10  N1a N    17.9367  -15.8200
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     8   9 1
            9     9  10 1
///
ENTRY       C01143                      Compound
NAME        (R)-5-Diphosphomevalonate
FORMULA     C6H14O10P2
MASS        308.0062
REACTION    R01121 R03245
PATHWAY     ko00900  Terpenoid backbone biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.7.4.2         4.1.1.33
DBLINKS     PubChem: 4374
            ChEBI: 15899
            KNApSAcK: C00007615
            PDB-CCD: DP6
            3DMET: B01392
            NIKKAJI: J2.731.654I
ATOM        18
            1   P1b P    30.4164  -17.1442
            2   O2b O    29.0504  -17.1442
            3   O2c O    31.7591  -17.1442
            4   O1c O    30.4807  -18.5161
            5   O1c O    30.4164  -15.7664
            6   P1b P    33.1311  -17.1442
            7   O1c O    34.5088  -17.1442
            8   O1c O    33.1252  -18.5161
            9   O1c O    33.1311  -15.7664
            10  C1b C    27.8376  -16.4500
            11  C1b C    26.6251  -17.1500
            12  C1d C    25.4127  -16.4500
            13  C1b C    24.2003  -17.1500
            14  C6a C    22.9878  -16.4500
            15  O6a O    21.7754  -17.1500
            16  C1a C    26.4026  -15.4601
            17  O1a O    24.4227  -15.4601
            18  O6a O    22.9878  -15.0503
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     3   6 1
            6     6   7 1
            7     6   8 1
            8     6   9 2
            9     2  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   12  16 1 #Up
            16   12  17 1 #Down
            17   14  18 2
///
ENTRY       C01144                      Compound
NAME        (S)-3-Hydroxybutanoyl-CoA;
            (S)-3-Hydroxybutyryl-CoA
FORMULA     C25H42N7O18P3S
MASS        853.152
REACTION    R01975 R01976 R03026 R03276 R07833
PATHWAY     ko00071  Fatty acid metabolism
            ko00310  Lysine degradation
            ko00380  Tryptophan metabolism
            ko00632  Benzoate degradation via CoA ligation
            ko00650  Butanoate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        1.1.1.157       2.3.1.-         4.2.1.17
            5.1.2.3
DBLINKS     PubChem: 4375
            ChEBI: 15453
            PDB-CCD: 3HC
            3DMET: B04776
            NIKKAJI: J2.731.656E
ATOM        54
            1   N4y N     0.6690    2.2069
            2   C1y C    -0.2172    1.6069
            3   C8y C     2.0035    2.2069
            4   C8x C     0.6690    2.9724
            5   O2x O    -0.8414    2.0621
            6   C1y C    -0.4414    0.8897
            7   C8y C     2.0035    2.9724
            8   N5x N     2.6655    1.8207
            9   N5x N     1.3310    3.3655
            10  C1y C    -1.4621    1.6172
            11  C1y C    -1.2207    0.8897
            12  O1a O     0.0069    0.2759
            13  C8y C     2.6655    3.3586
            14  C8x C     3.3310    2.2069
            15  C1b C    -2.1759    1.8448
            16  O2b O    -1.6690    0.2724
            17  N5x N     3.3310    2.9724
            18  N1a N     2.6655    4.1172
            19  O2b O    -3.2207    1.3448
            20  P1b P    -2.4172    0.2690
            21  P1b P    -4.4379    1.3310
            22  O1c O    -3.3172    0.2517
            23  O1c O    -2.4276   -0.4172
            24  O1c O    -2.4586    1.1621
            25  O2c O    -4.4414   -0.3241
            26  O1c O    -4.4483    2.0793
            27  O1c O    -5.2000    1.3448
            28  P1b P    -4.4379   -1.8035
            29  O2b O    -3.6448   -1.8138
            30  O1c O    -4.4345   -2.5793
            31  O1c O    -5.2069   -1.8172
            32  C1b C    -2.9897   -1.4345
            33  C1d C    -2.3276   -1.8138
            34  C1c C    -1.6690   -1.4345
            35  C1a C    -2.3276   -2.5793
            36  C1a C    -2.3379   -0.9759
            37  C5a C    -1.0103   -1.8138
            38  O1a O    -1.6690   -0.6690
            39  N1b N    -0.3517   -1.4310
            40  O5a O    -1.0103   -2.5793
            41  C1b C     0.3103   -1.8138
            42  C1b C     0.9655   -1.4310
            43  C5a C     1.6310   -1.8138
            44  N1b N     2.2862   -1.4310
            45  O5a O     1.6310   -2.5793
            46  C1b C     2.9448   -1.8138
            47  C1b C     3.6069   -1.4310
            48  S2a S     4.2655   -1.8138
            49  C5a C     4.9241   -1.4310
            50  C1b C     5.5862   -1.8138
            51  O5a O     4.9241   -0.6690
            52  C1c C     6.2414   -1.4310
            53  C1a C     6.9069   -1.8138
            54  O1a O     6.2414   -0.6690
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1 #Up
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C01146                      Compound
NAME        2-Hydroxy-3-oxopropanoate;
            Tartronate semialdehyde
FORMULA     C3H4O4
MASS        104.011
REACTION    R00013 R01394 R01745 R01747 R02754 R03127 R03277
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.60        4.1.1.47        4.1.1.54        4.1.2.20
            5.3.1.22
DBLINKS     CAS: 2480-77-5
            PubChem: 4376
            ChEBI: 16992
            3DMET: B04777
            NIKKAJI: J1.397.673B
ATOM        7
            1   C1c C    28.8400  -17.2900
            2   C6a C    27.6500  -16.5900
            3   C4a C    30.1000  -16.5900
            4   O1a O    28.8400  -18.6900
            5   O6a O    27.6500  -15.1900
            6   O6a O    26.4600  -17.2900
            7   O4a O    31.2900  -17.2900
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
///
ENTRY       C01147                      Compound
NAME        2-Hydroxycyclohexan-1-one;
            2-Hydroxycyclohexanone;
            Adipoin
FORMULA     C6H10O2
MASS        114.0681
REACTION    R03278 R03279 R03281 R06621 R06622
PATHWAY     ko00930  Caprolactam degradation
ENZYME      1.1.1.174       1.14.13.22      1.14.13.66
DBLINKS     CAS: 533-60-8
            PubChem: 4377
            ChEBI: 17878
            NIKKAJI: J11.716A
ATOM        8
            1   C1y C    29.4676  -16.9744
            2   C5x C    28.2613  -16.2718
            3   C1x C    29.4676  -18.3737
            4   O1a O    30.6796  -16.2776
            5   C1x C    27.0435  -16.9744
            6   O5x O    28.2613  -14.8723
            7   C1x C    28.2613  -19.0764
            8   C1x C    27.0435  -18.3737
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
            8     7   8 1
///
ENTRY       C01149                      Compound
NAME        4-Trimethylammoniobutanal
FORMULA     C7H16NO
MASS        130.1232
REACTION    R03283 R03284
PATHWAY     ko00310  Lysine degradation
ENZYME      1.2.1.3         1.2.1.47        4.1.2.-
DBLINKS     PubChem: 4378
            ChEBI: 18020
            3DMET: B00247
            NIKKAJI: J2.362.000F
ATOM        9
            1   C1b C    28.8400  -18.0600
            2   N1d N    27.2300  -17.0800 #+
            3   C1b C    29.7500  -17.3600
            4   C1a C    25.8300  -16.3100
            5   C1a C    27.2300  -15.3300
            6   C1a C    25.9000  -18.2700
            7   C1b C    30.8000  -17.9200
            8   C4a C    31.8500  -17.3600
            9   O4a O    31.8500  -16.1700
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     7   8 1
            8     8   9 2
///
ENTRY       C01150                      Compound
NAME        5'-Phosphomononucleotides
FORMULA     C5H10O7PR
DBLINKS     PubChem: 4379
ATOM        14
            1   P1b P    -2.0035    0.4103
            2   O2b O    -1.1759    0.4103
            3   O1c O    -2.8276    0.4103
            4   O1c O    -2.0035   -0.4172
            5   O1c O    -2.0035    1.2310
            6   C1b C    -0.3517    0.4103
            7   C1y C     0.4345    0.1655
            8   C1y C     0.6931   -0.6207
            9   O2x O     1.1000    0.6448
            10  C1y C     1.5345   -0.6207
            11  O1a O     0.2241   -1.2931
            12  C1y C     1.7828    0.1517
            13  O1a O     2.0207   -1.2862
            14  R   R     2.5690    0.4103
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1
///
ENTRY       C01151                      Compound
NAME        D-Ribose 1,5-bisphosphate;
            Ribose 1,5-bisphosphate
FORMULA     C5H12O11P2
MASS        309.9855
REACTION    R01050 R06836 R06837
PATHWAY     ko00030  Pentose phosphate pathway
ENZYME      2.7.1.18        2.7.4.23        5.4.2.7 (C)
DBLINKS     CAS: 14689-84-0
            PubChem: 4380
            ChEBI: 17994
            3DMET: B01393
            NIKKAJI: J531.560C
ATOM        18
            1   P1b P    31.2564  -21.2198
            2   O2b O    29.8629  -21.2198
            3   O1c O    32.6498  -21.2198
            4   O1c O    31.2501  -19.7502
            5   O1c O    31.2501  -22.6133
            6   C1y C    28.5337  -21.6565
            7   C1y C    28.1035  -22.9923
            8   O2x O    27.3971  -20.8474
            9   C1y C    26.6971  -22.9923
            10  O1a O    28.9255  -24.1224
            11  C1y C    26.2733  -21.6565
            12  O1a O    25.8754  -24.1224
            13  C1b C    24.9506  -21.2198
            14  O2b O    24.5219  -20.1316
            15  P1b P    23.1221  -20.1316
            16  O1c O    21.7222  -20.1316
            17  O1c O    23.1221  -18.5920
            18  O1c O    23.1157  -21.5949
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1 #Down
            12   11  13 1 #Up
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    9  11 1
///
ENTRY       C01152                      Compound
NAME        N(pi)-Methyl-L-histidine;
            N-pros-Methyl-L-histidine;
            3-Methylhistidine;
            1-Methylhistidine
FORMULA     C7H11N3O2
MASS        169.0851
REACTION    R01159 R03286 R03288
PATHWAY     ko00340  Histidine metabolism
ENZYME      2.1.1.-         3.4.13.5        3.4.13.20       6.3.2.11
DBLINKS     CAS: 368-16-1
            PubChem: 4381
            ChEBI: 27596
            PDB-CCD: MHS
            3DMET: B01394
            NIKKAJI: J111.364J
ATOM        12
            1   C8x C    23.8316  -20.7956
            2   N4y N    24.2821  -22.1196
            3   C8y C    25.6805  -22.1005
            4   C8x C    26.0943  -20.7645
            5   N5x N    24.9517  -19.9580
            6   C1b C    26.8793  -22.8005
            7   C1c C    28.0905  -22.1012
            8   C6a C    29.3017  -22.8005
            9   O6a O    30.5150  -22.1000
            10  N1a N    28.0905  -20.7028
            11  O6a O    29.3017  -24.1991
            12  C1a C    23.2921  -23.1096
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 2
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 1 #Down
            11    8  11 2
            12    2  12 1
///
ENTRY       C01153                      Compound
NAME        Orthophosphoric monoester;
            Phosphate monoester
FORMULA     PH2O4R
REACTION    R00626
ENZYME      3.1.3.1         3.1.3.2
DBLINKS     PubChem: 4382
ATOM        6
            1   P1b P    28.8451  -16.4597
            2   O2b O    28.8567  -17.9296
            3   O1c O    28.8451  -15.1049
            4   O1c O    27.4962  -16.4653
            5   O1c O    30.1999  -16.4423
            6   R   R    27.6577  -18.7826
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
///
ENTRY       C01155                      Compound
NAME        Quercetin 3,3'-bissulfate
FORMULA     C15H10O13S2
MASS        461.9563
REMARK
REACTION    R02632 R03289
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.8.2.26        2.8.2.28
DBLINKS     PubChem: 4383
            ChEBI: 17875
            KNApSAcK: C00004960
            3DMET: B00248
            NIKKAJI: J2.731.657C
ATOM        30
            1   C8y C    27.9526  -16.5853
            2   C8y C    27.9274  -18.0180
            3   C8y C    29.1393  -15.8910
            4   O2x O    26.7407  -15.8846
            5   C8y C    26.7471  -18.6808
            6   O2a O    29.1519  -18.6744
            7   C8x C    29.1329  -14.5275
            8   C8x C    30.3322  -16.5727
            9   C8y C    25.5352  -16.5916
            10  C8y C    25.5352  -17.9801
            11  O5x O    26.7471  -20.0505
            12  S4a S    30.5153  -18.6682
            13  C8x C    30.3132  -13.8333
            14  C8y C    31.4936  -15.9414
            15  C8x C    24.3296  -15.9099
            16  C8y C    24.3296  -18.6808
            17  O1d O    30.5153  -20.0379
            18  O1d O    31.8912  -18.6682
            19  O1d O    30.5153  -17.2922
            20  C8y C    31.5063  -14.5087
            21  C8y C    23.1430  -16.5916
            22  C8x C    23.1430  -17.9801
            23  O1a O    24.3296  -20.0568
            24  O1a O    32.6992  -13.8270
            25  O1a O    21.9563  -15.9099
            26  O2a O    32.7883  -16.7188
            27  S4a S    34.2911  -16.7157
            28  O1d O    34.2834  -18.2258
            29  O1d O    34.2834  -15.2055
            30  O1d O    35.8012  -16.7157
BOND        32
            1     2   6 1
            2     3   7 1
            3     3   8 2
            4     4   9 1
            5     5  10 1
            6     5  11 2
            7     6  12 1
            8     7  13 2
            9     8  14 1
            10    9  15 1
            11   10  16 1
            12   12  17 1
            13   12  18 2
            14   12  19 2
            15   13  20 1
            16   15  21 2
            17   16  22 2
            18   16  23 1
            19   20  24 1
            20   21  25 1
            21    9  10 2
            22   14  20 2
            23   21  22 1
            24   14  26 1
            25    1   2 2
            26   26  27 1
            27    1   3 1
            28   27  28 1
            29    1   4 1
            30   27  29 2
            31    2   5 1
            32   27  30 2
///
ENTRY       C01156                      Compound
NAME        Quercetin 3,4'-bissulfate
FORMULA     C15H10O13S2
MASS        461.9563
REMARK
REACTION    R02633 R06809
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.8.2.27        2.8.2.28
DBLINKS     PubChem: 4384
            ChEBI: 18030
            KNApSAcK: C00004961
            3DMET: B00249
            NIKKAJI: J2.731.658A
ATOM        30
            1   C8y C    28.1466  -17.2851
            2   C8y C    28.1210  -18.7353
            3   C8y C    29.3478  -16.5886
            4   O2x O    26.9200  -16.5823
            5   C8y C    26.9263  -19.4062
            6   O2a O    29.3606  -19.3999
            7   C8x C    29.3415  -15.2085
            8   C8x C    30.5553  -17.2786
            9   C8y C    25.6995  -17.2978
            10  C8y C    25.6995  -18.7034
            11  O5x O    26.9263  -20.7990
            12  S4a S    30.7406  -19.3934
            13  C8x C    30.5362  -14.4993
            14  C8y C    31.7309  -16.6397
            15  C8x C    24.4792  -16.6014
            16  C8y C    24.4792  -19.4127
            17  O1d O    30.7406  -20.7862
            18  O1d O    32.1334  -19.3934
            19  O1d O    30.7406  -18.0069
            20  C8y C    31.7437  -15.1893
            21  C8y C    23.2780  -17.2978
            22  C8x C    23.2780  -18.7034
            23  O1a O    24.4792  -20.7990
            24  O2a O    32.9512  -14.4993
            25  O1a O    22.0769  -16.6014
            26  S4a S    34.3314  -14.4930
            27  O1d O    34.3314  -13.1065
            28  O1d O    35.7242  -14.4930
            29  O1d O    34.3249  -15.8858
            30  O1a O    33.0413  -17.4268
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 2
            18   12  19 2
            19   13  20 1
            20   15  21 2
            21   16  22 2
            22   16  23 1
            23   20  24 1
            24   21  25 1
            25   24  26 1
            26   26  27 1
            27   26  28 2
            28   26  29 2
            29    9  10 2
            30   14  20 2
            31   21  22 1
            32   14  30 1
///
ENTRY       C01157                      Compound
NAME        trans-4-Hydroxy-L-proline
FORMULA     C5H9NO3
MASS        131.0582
REACTION    R01252 R03290 R03291 R03292 R03293 R03295 R03296
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.104       1.5.1.2         1.5.-.-         1.14.11.2
            5.1.1.8
DBLINKS     CAS: 51-35-4
            PubChem: 4385
            ChEBI: 18095
            KNApSAcK: C00001370
            PDB-CCD: HYP
            3DMET: B01395
            NIKKAJI: J148.015D
ATOM        9
            1   C1y C    22.2873  -15.6249
            2   C1x C    21.1682  -16.4416
            3   N1x N    23.4256  -16.4416
            4   C6a C    22.2873  -14.2292
            5   C1y C    21.5925  -17.7794
            6   C1x C    22.9948  -17.7794
            7   O6a O    23.4963  -13.5280
            8   O6a O    21.0652  -13.5346
            9   O1a O    20.7629  -18.9113
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1 #Down
            9     5   6 1
///
ENTRY       C01158                      Compound
NAME        1-O-Galloyl-beta-D-glucose;
            1-Galloyl-beta-glucose;
            beta-Glucogallin;
            1-Galloyl-beta-D-glucose
FORMULA     C13H16O10
MASS        332.0743
REACTION    R00049 R03297 R04498
PATHWAY     map01061  Biosynthesis of phenylpropanoids
ENZYME      2.3.1.90        2.3.1.143       2.4.1.136
DBLINKS     CAS: 554-37-0
            PubChem: 4386
            ChEBI: 15834
            KNApSAcK: C00002652
            3DMET: B01396
ATOM        23
            1   C1y C    20.8601  -15.8359
            2   O2x O    19.6475  -15.1364
            3   C1y C    20.8601  -17.2280
            4   O7a O    22.0792  -15.1427
            5   C1y C    18.4348  -15.8359
            6   C1y C    19.6475  -17.9338
            7   O1a O    22.0727  -17.9338
            8   C7a C    23.2855  -14.4435
            9   C1y C    18.4348  -17.2280
            10  C1b C    17.2414  -15.1364
            11  O1a O    19.6475  -19.3962
            12  C8y C    24.4916  -15.1427
            13  O6a O    23.2918  -13.1848
            14  O1a O    17.2414  -17.9338
            15  O1a O    16.1698  -16.0411
            16  C8x C    24.4916  -16.5545
            17  C8x C    25.7173  -14.4435
            18  C8y C    25.7173  -17.2665
            19  C8y C    26.9234  -15.1427
            20  C8y C    26.9556  -16.4197
            21  O1a O    25.7173  -18.6654
            22  O1a O    28.1362  -14.4435
            23  O1a O    28.1362  -17.2474
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 2
            16   12  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23    6   9 1
            24   19  20 1
///
ENTRY       C01159                      Compound
NAME        2,3-Bisphospho-D-glycerate;
            2,3-Disphospho-D-glycerate;
            D-Greenwald ester;
            DPG
FORMULA     C3H8O10P2
MASS        265.9593
REACTION    R01516 R01662 R02664 R03298
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
ENZYME      2.7.2.-         3.1.3.13        4.6.1.-         5.4.2.1
            5.4.2.4
DBLINKS     PubChem: 4387
            ChEBI: 17720
            PDB-CCD: DG2
            3DMET: B01397
            NIKKAJI: J2.731.659J
ATOM        15
            1   P1b P    27.4253  -18.7542
            2   O2b O    27.4487  -17.4146
            3   O1c O    26.0331  -18.7542
            4   O1c O    28.8350  -18.7776
            5   O1c O    27.4079  -20.0820
            6   C1c C    27.4487  -15.9697
            7   C6a C    26.1970  -15.2503
            8   C1b C    28.6948  -15.2503
            9   O6a O    24.9450  -15.9697
            10  O6a O    26.1970  -13.8053
            11  O2b O    29.9465  -15.9697
            12  P1b P    31.3388  -15.9697
            13  O1c O    32.7485  -15.9931
            14  O1c O    31.3564  -14.6301
            15  O1c O    31.3913  -17.2977
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14   12  15 2
///
ENTRY       C01161                      Compound
NAME        3,4-Dihydroxyphenylacetate;
            3,4-Dihydroxyphenylacetic acid;
            Homoprotocatechuate
FORMULA     C8H8O4
MASS        168.0423
REACTION    R02698 R03299 R03300 R03302 R03303 R03304 R03306
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.5         1.2.1.29        1.13.11.15      1.14.12.9
            1.14.13.3       2.1.1.6
DBLINKS     CAS: 102-32-9
            PubChem: 4388
            ChEBI: 41941
            PDB-CCD: DHY
            3DMET: B00250
            NIKKAJI: J804D
ATOM        12
            1   C8y C    24.5000  -22.4700
            2   C8x C    23.2400  -21.7700
            3   C8x C    24.5000  -23.8700
            4   C1b C    25.6900  -21.7700
            5   C8y C    22.0500  -22.5400
            6   C8x C    23.3100  -24.5700
            7   C6a C    26.8800  -22.4700
            8   C8y C    22.0500  -23.9400
            9   O1a O    20.8600  -21.8400
            10  O6a O    28.1400  -21.7700
            11  O6a O    26.8800  -23.8700
            12  O1a O    20.8600  -24.6400
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    6   8 2
///
ENTRY       C01162                      Compound
NAME        3-(Pyrazol-1-yl)-L-alanine;
            beta-Pyrazol-1-ylalanine
FORMULA     C6H9N3O2
MASS        155.0695
REACTION    R02378 R03134
ENZYME      2.5.1.51        4.2.1.50
DBLINKS     CAS: 10162-27-3
            PubChem: 4389
            ChEBI: 16357
            KNApSAcK: C00001390
            NIKKAJI: J259.438B
ATOM        11
            1   N4y N    20.8062  -16.2641
            2   C1b C    21.9824  -15.6851
            3   C8x C    20.1427  -15.1362
            4   N5x N    20.0846  -17.3982
            5   C1c C    23.0862  -16.4329
            6   C8x C    18.7577  -15.1422
            7   C8x C    18.7697  -17.4041
            8   C6a C    24.3469  -15.9988
            9   N1a N    23.0741  -17.9339
            10  O6a O    25.4146  -16.7648
            11  O6a O    24.3469  -14.8298
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 1
            8     5   9 1 #Up
            9     8  10 1
            10    8  11 2
            11    6   7 1
///
ENTRY       C01163                      Compound
NAME        3-Carboxy-cis,cis-muconate;
            beta-Carboxy-cis,cis-muconate;
            cis,cis-Butadiene-1,2,4-tricarboxylate
FORMULA     C7H6O6
MASS        186.0164
REACTION    R01631 R03307 R03308
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00623  2,4-Dichlorobenzoate degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.3       5.5.1.2         5.5.1.5
DBLINKS     CAS: 1116-26-3
            PubChem: 4390
            ChEBI: 15749
            KNApSAcK: C00007499
            3DMET: B00251
            NIKKAJI: J1.000.749F
ATOM        13
            1   C2c C    28.2827  -16.6182
            2   C2b C    28.2827  -18.0164
            3   C2b C    29.4936  -15.9163
            4   C6a C    27.0718  -15.9163
            5   C2b C    29.4936  -18.7184
            6   C6a C    30.7046  -16.6182
            7   O6a O    27.0718  -14.5181
            8   O6a O    25.8608  -16.6182
            9   C6a C    30.7046  -18.0164
            10  O6a O    31.9213  -15.9163
            11  O6a O    30.7629  -15.2143
            12  O6a O    31.9213  -18.7184
            13  O6a O    30.7629  -19.4087
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2
///
ENTRY       C01164                      Compound
NAME        Cholesta-5,7-dien-3beta-ol;
            7-Dehydrocholesterol;
            Provitamin D3
FORMULA     C27H44O
MASS        384.3392
REMARK
REACTION    R01451 R01456 R03310 R03311 R07215 R07507 R08131 R08132
PATHWAY     ko00100  Steroid biosynthesis
            ko00981  Insect hormone biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.21        1.3.1.72        1.14.21.6
DBLINKS     CAS: 434-16-2
            PubChem: 4391
            ChEBI: 17759
            LipidBank: SST0007
            KNApSAcK: C00023747
            3DMET: B01398
            NIKKAJI: J60.101B
ATOM        28
            1   C1y C    28.8987  -18.0080
            2   C2y C    27.6962  -18.7084
            3   C1z C    28.9044  -16.6188
            4   C1x C    31.3150  -18.0138
            5   C1y C    26.4997  -18.0197
            6   C2x C    27.7488  -20.1326
            7   C1y C    30.1127  -15.9184
            8   C1x C    27.6905  -15.9243
            9   C1a C    28.8987  -15.2530
            10  C1x C    31.3150  -16.6305
            11  C1z C    25.3031  -18.7201
            12  C1x C    26.5580  -16.6305
            13  C2x C    26.5056  -20.7747
            14  C1c C    30.1069  -14.5526
            15  C2y C    25.3031  -20.0917
            16  C1x C    24.1066  -18.0371
            17  C1a C    25.2915  -17.3543
            18  C1b C    31.2801  -13.8756
            19  C1a C    28.9220  -13.8815
            20  C1x C    24.1066  -20.7804
            21  C1x C    22.9393  -18.7201
            22  C1b C    32.4590  -14.5409
            23  C1y C    22.9393  -20.0917
            24  C1b C    33.6322  -13.8639
            25  O1a O    21.7486  -20.7630
            26  C1c C    34.8113  -14.5352
            27  C1a C    35.9845  -13.8522
            28  C1a C    34.8171  -15.8951
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
///
ENTRY       C01165                      Compound
NAME        L-Glutamate 5-semialdehyde;
            L-Glutamate gamma-semialdehyde
FORMULA     C5H9NO3
MASS        131.0582
REACTION    R00245 R00667 R01343 R03313 R03314
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.41        1.5.1.12        2.6.1.13
DBLINKS     PubChem: 4392
            ChEBI: 17232
            KNApSAcK: C00007475
            PDB-CCD: ILG
            3DMET: B00252
            NIKKAJI: J40.076I
ATOM        9
            1   C1c C    20.9053  -16.1845
            2   C6a C    20.9053  -14.7881
            3   C1b C    22.1151  -16.8858
            4   N1a N    19.6891  -16.8858
            5   O6a O    22.1151  -14.0866
            6   O6a O    19.6891  -14.0866
            7   C1b C    23.3249  -16.1845
            8   C4a C    24.5411  -16.8858
            9   O4a O    24.5411  -18.2823
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 2
///
ENTRY       C01166                      Compound
NAME        Oxidized polyvinyl alcohol
REACTION    R03135 R03136
ENZYME      1.1.2.6         1.1.3.30
DBLINKS     PubChem: 4393
///
ENTRY       C01167                      Compound
NAME        Protein tyrosine phosphate;
            [Protein]-L-tyrosine phosphate
FORMULA     C10H11N2O6PR2
REACTION    R02584 R02585
ENZYME      2.7.10.1        2.7.10.2        2.7.12.1        2.7.12.2
            3.1.3.48
DBLINKS     PubChem: 4394
ATOM        21
            1   C8y C    28.8494  -18.0925
            2   C1b C    27.6613  -18.7682
            3   C8x C    28.8494  -16.7122
            4   C8x C    30.0317  -18.7857
            5   C1c C    26.4963  -18.0809
            6   C8x C    30.0317  -16.0307
            7   C8x C    31.2258  -18.0925
            8   N1b N    26.5022  -16.2979
            9   C5a C    25.3082  -18.7565
            10  C8y C    31.2258  -16.7122
            11  C5a C    25.3198  -15.6107
            12  N1b N    24.1316  -18.0692
            13  O5a O    25.3723  -20.1194
            14  O2b O    32.4024  -16.0307
            15  O5a O    24.2075  -16.2163
            16  R   R    25.3256  -14.2536
            17  P1b P    33.5788  -15.3317
            18  O1c O    34.7555  -14.6444
            19  O1c O    32.7226  -13.8291
            20  O1c O    34.5224  -16.7122
            21  R   R    22.9161  -18.7538
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20    7  10 2
            21   12  21 1
///
ENTRY       C01168                      Compound
NAME        Pseudouridine 5'-phosphate
FORMULA     C9H13N2O9P
MASS        324.0359
REACTION    R01055 R03315
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      2.7.1.83        4.2.1.70
DBLINKS     CAS: 1157-60-4
            PubChem: 4395
            ChEBI: 18116
            PDB-CCD: PSU
            3DMET: B01399
            NIKKAJI: J2.731.765K
ATOM        21
            1   C1y C    23.5495  -18.3292
            2   C8y C    24.5378  -17.2739
            3   O2x O    22.4612  -17.5343
            4   C1y C    23.1582  -19.5827
            5   C8y C    25.7058  -16.5891
            6   C8x C    23.3885  -16.5891
            7   C1y C    21.3973  -18.3108
            8   C1y C    21.8253  -19.5827
            9   O1a O    23.9409  -20.6526
            10  N4x N    25.7058  -15.2441
            11  O5x O    26.8613  -17.2495
            12  N4x N    23.3885  -15.2441
            13  C1b C    20.1316  -17.9072
            14  O1a O    21.0487  -20.6648
            15  C8y C    24.5378  -14.5775
            16  O2b O    19.8442  -16.9611
            17  O5x O    24.5378  -13.4609
            18  P1b P    18.5113  -16.9550
            19  O1c O    17.1785  -16.9550
            20  O1c O    18.4991  -18.4217
            21  O1c O    18.5113  -15.4820
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    7   8 1
            22   12  15 1
///
ENTRY       C01169                      Compound
NAME        S-Succinyldihydrolipoamide
FORMULA     C12H21NO4S2
MASS        307.0912
DBLINKS     PubChem: 4396
            ChEBI: 17432
            NIKKAJI: J2.731.766I
ATOM        19
            1   C1c C    29.4537  -17.6504
            2   C1b C    30.6709  -18.3469
            3   C1b C    31.8882  -17.6446
            4   C1b C    33.0994  -18.3410
            5   C1b C    34.3168  -17.6329
            6   C5a C    35.5340  -18.3351
            7   N1a N    36.7455  -17.6269
            8   O5a O    35.5283  -19.7397
            9   S1a S    28.2267  -18.3648
            10  C1b C    29.4484  -16.2751
            11  C1b C    28.2320  -15.5789
            12  S2a S    27.0412  -16.2727
            13  C5a C    25.8501  -15.5736
            14  C1b C    24.6350  -16.2751
            15  C1b C    23.4200  -15.5736
            16  C6a C    22.2050  -16.2751
            17  O6a O    20.9900  -15.5736
            18  O5a O    25.8551  -14.1707
            19  O6a O    22.2050  -17.6780
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     1   9 1
            9     1  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   13  18 2
            18   16  19 2
///
ENTRY       C01170                      Compound
NAME        UDP-N-acetyl-D-mannosamine
FORMULA     C17H27N3O17P2
MASS        607.0816
REMARK      Same as: G11112
REACTION    R00420 R02707 R03317 R05566
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.-         2.4.1.187       3.2.1.-         5.1.3.14
DBLINKS     PubChem: 4397
            ChEBI: 16287
            KNApSAcK: C00019345
            3DMET: B04778
            NIKKAJI: J743.395F
ATOM        39
            1   C1y C    31.5411  -27.6995
            2   N4y N    32.6003  -25.4992
            3   O2x O    30.4235  -26.8919
            4   C1y C    31.1374  -28.9691
            5   C8y C    31.4299  -24.7971
            6   C8x C    33.7882  -24.7971
            7   C1y C    29.3468  -27.6701
            8   C1y C    29.7856  -28.9691
            9   O1a O    31.9390  -30.0634
            10  N4x N    31.4299  -23.4220
            11  O5x O    30.2538  -25.4700
            12  C8x C    33.7882  -23.4220
            13  C1b C    28.0536  -27.2605
            14  O1a O    28.9957  -30.0634
            15  C8y C    32.6003  -22.7490
            16  O2b O    27.7670  -25.9381
            17  O5x O    32.6003  -21.3975
            18  P1b P    26.4094  -25.9381
            19  O2c O    25.0577  -25.9381
            20  O1c O    26.4094  -27.2839
            21  O1c O    26.4094  -24.5748
            22  P1b P    23.6944  -25.9381
            23  O2b O    22.3426  -25.9263
            24  O1c O    23.6944  -27.2839
            25  O1c O    23.6944  -24.5748
            26  C1y C    21.1724  -26.6111
            27  C1y C    21.1724  -27.9744
            28  O2x O    19.9846  -25.9381
            29  C1y C    19.9846  -28.6765
            30  N1b N    22.3426  -28.6591
            31  C1y C    18.8142  -26.6111
            32  C1y C    18.8142  -27.9744
            33  O1a O    19.9846  -30.0283
            34  C5a C    22.3368  -30.6251
            35  C1b C    17.6264  -25.9381
            36  O1a O    17.6264  -28.6531
            37  C1a C    21.1607  -31.3039
            38  O5a O    23.5070  -31.2979
            39  O1a O    17.6264  -24.5748
BOND        41
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39    7   8 1
            40   12  15 1
            41   31  32 1
///
ENTRY       C01171                      Compound
NAME        alpha-D-Hexose 1-phosphate
FORMULA     C6H13O9P
MASS        260.0297
COMMENT     generic compound in reaction hierarchy
REACTION    R03148 R03318 R03319
ENZYME      2.7.1.62        2.7.7.28        5.4.2.2
DBLINKS     PubChem: 4398
            ChEBI: 16326
            NIKKAJI: J2.731.778B
ATOM        16
            1   C1y C    22.5941  -15.4723
            2   O2x O    21.3687  -14.7794
            3   C1y C    22.5941  -16.8840
            4   O2b O    23.8004  -14.7731
            5   C1y C    20.1624  -15.4723
            6   C1y C    21.3687  -17.6026
            7   O1a O    23.8069  -17.5833
            8   P1b P    25.1928  -14.7665
            9   C1y C    20.1624  -16.8840
            10  C1b C    18.9563  -14.7794
            11  O1a O    21.3687  -18.9948
            12  O1c O    26.5915  -14.7665
            13  O1c O    25.1928  -13.3742
            14  O1c O    25.1928  -16.1652
            15  O1a O    18.9498  -17.5769
            16  O1a O    17.7435  -15.4723
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16    6   9 1
///
ENTRY       C01172                      Compound
NAME        beta-D-Glucose 6-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R01600 R02187 R02728 R02736 R02739 R03321 R05133 R05134
            R09086
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00030  Pentose phosphate pathway
            ko00500  Starch and sucrose metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.49        2.7.1.1         2.7.1.2         2.7.1.63
            2.7.1.147       3.2.1.86        5.1.3.15        5.3.1.9
            5.4.2.6
DBLINKS     PubChem: 4399
            ChEBI: 17719
            PDB-CCD: BG6
            3DMET: B01400
            NIKKAJI: J396.144C
ATOM        16
            1   P1b P    25.8491  -15.8640
            2   O2b O    27.2470  -15.8640
            3   O1c O    24.4569  -15.8640
            4   O1c O    25.8491  -14.4661
            5   O1c O    25.8491  -17.2562
            6   C1b C    28.4561  -15.1651
            7   C1y C    29.6707  -15.8640
            8   C1y C    29.6707  -17.2736
            9   O2x O    30.8727  -15.1651
            10  C1y C    30.8727  -17.9843
            11  O1a O    28.4561  -17.9669
            12  C1y C    32.0991  -15.8640
            13  C1y C    32.0991  -17.2736
            14  O1a O    30.8727  -19.3823
            15  O1a O    33.3082  -15.1651
            16  O1a O    33.3082  -17.9669
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Up
            15   13  16 1 #Down
            16   12  13 1
///
ENTRY       C01173                      Compound
NAME        1,3,8-Naphthalenertriol;
            1,3,8-Trihydroxynaphthalene
FORMULA     C10H8O3
MASS        176.0473
REACTION    R02907 R03322
ENZYME      1.1.1.252       4.2.1.94
DBLINKS     PubChem: 4400
            ChEBI: 18393
            3DMET: B00253
            NIKKAJI: J634.181K
ATOM        13
            1   C8y C    21.5596  -16.2013
            2   C8y C    21.5596  -17.6034
            3   C8y C    22.7769  -15.4874
            4   C8y C    20.3424  -15.5129
            5   C8x C    22.7831  -18.3107
            6   C8x C    20.3424  -18.3107
            7   C8x C    24.0006  -16.1949
            8   O1a O    22.7704  -14.1745
            9   C8x C    19.1442  -16.2013
            10  O1a O    20.3424  -14.1236
            11  C8y C    23.9813  -17.6479
            12  C8x C    19.1442  -17.6034
            13  O1a O    25.1668  -18.3617
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    6  12 2
            12   11  13 1
            13    7  11 1
            14    9  12 1
///
ENTRY       C01175                      Compound
NAME        1-O-Sinapoyl-beta-D-glucose;
            1-O-Sinapoyl beta-D-glucoside
FORMULA     C17H22O10
MASS        386.1213
REMARK
REACTION    R00063 R02380 R03075 R03323
PATHWAY     ko00940  Phenylpropanoid biosynthesis
ENZYME      2.3.1.91        2.3.1.92        2.3.1.103       2.4.1.120
            2.4.1.126
DBLINKS     PubChem: 4402
            ChEBI: 16546
            KNApSAcK: C00013592
            PDB-CCD: SGS
            3DMET: B01401
            NIKKAJI: J613.283I
ATOM        27
            1   C8y C    24.9900  -23.0300
            2   C8x C    24.9900  -24.4300
            3   C8y C    26.2024  -25.1300
            4   C8y C    27.4149  -24.4300
            5   C8y C    27.4149  -23.0300
            6   C8x C    26.2024  -22.3300
            7   O2a O    28.6460  -22.3190
            8   O1a O    28.6460  -25.1410
            9   O2a O    26.2024  -26.5298
            10  C1a C    24.9732  -27.2397
            11  C1a C    28.6460  -20.9190
            12  C2b C    23.7776  -22.3300
            13  C2b C    22.5821  -23.0204
            14  C7a C    21.3947  -22.3349
            15  O7a O    20.2035  -23.0229
            16  O6a O    21.3945  -20.9302
            17  C1y C    18.9911  -23.7229
            18  O2x O    17.7661  -23.0155
            19  C1y C    16.5536  -23.7153
            20  C1y C    16.5534  -25.1153
            21  C1y C    17.7784  -25.8228
            22  C1y C    18.9909  -25.1229
            23  C1b C    15.3229  -23.0041
            24  O1a O    14.1044  -23.7067
            25  O1a O    15.3095  -25.8334
            26  O1a O    17.7782  -27.2300
            27  O1a O    20.1905  -25.8159
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     3   9 1
            10    9  10 1
            11    7  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   17  15 1 #Up
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  22 1
            24   19  23 1 #Up
            25   23  24 1
            26   20  25 1 #Down
            27   21  26 1 #Up
            28   22  27 1 #Down
///
ENTRY       C01176                      Compound
NAME        17alpha-Hydroxyprogesterone;
            17alpha-Hydroxy-4-pregnene-3,20-dione;
            Pregn-4-ene-3,20-dione-17-ol;
            17alpha-Hydroxy-progesterone
FORMULA     C21H30O3
MASS        330.2195
REMARK      Same as: D08052
REACTION    R01841 R02211 R03325 R03326 R03327 R03329 R08206 R08518
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.145       1.1.1.149       1.14.13.54      1.14.15.4
            1.14.99.9       1.14.99.10      4.1.2.30        5.3.3.1
DBLINKS     CAS: 68-96-2
            PubChem: 4403
            ChEBI: 17252
            3DMET: B01402
            NIKKAJI: J4.862C
ATOM        24
            1   C1x C    22.8200  -19.8100
            2   C5x C    22.8200  -21.1400
            3   C2x C    24.0100  -21.7700
            4   C2y C    25.1300  -21.1400
            5   C1z C    25.1300  -19.8100
            6   C1x C    24.0100  -19.1100
            7   C1x C    26.3200  -21.7700
            8   C1x C    27.5800  -21.1400
            9   C1y C    27.5800  -19.8100
            10  C1y C    26.3200  -19.1100
            11  C1y C    28.7000  -19.1100
            12  C1z C    28.7000  -17.7100
            13  C1x C    27.5800  -17.0800
            14  C1x C    26.3200  -17.7100
            15  O5x O    21.6300  -21.7700
            16  C1a C    25.1300  -18.4100
            17  C1a C    28.7000  -16.3800
            18  C1x C    31.0800  -19.1100
            19  C1x C    31.0800  -17.7100
            20  C1z C    29.8900  -17.0800
            21  C5a C    29.8900  -15.6800
            22  O5a O    28.7000  -14.9800
            23  C1a C    31.0800  -14.9800
            24  O1a O    31.0800  -16.3800
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   12  17 1 #Up
            20   11  18 1
            21   18  19 1
            22   19  20 1
            23   12  20 1
            24   20  21 1 #Up
            25   21  22 2
            26   21  23 1
            27   20  24 1 #Down
///
ENTRY       C01177                      Compound
NAME        Inositol 1-phosphate;
            myo-Inositol 1-phosphate;
            1D-myo-Inositol 1-phosphate;
            D-myo-Inositol 1-phosphate;
            1D-myo-Inositol 1-monophosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R01182 R01185 R03330 R03331 R03332 R03333
PATHWAY     ko00562  Inositol phosphate metabolism
            ko04070  Phosphatidylinositol signaling system
ENZYME      2.7.1.64        3.1.3.25        3.1.3.64        3.1.4.3
            3.1.4.43        4.6.1.13
DBLINKS     PubChem: 4404
            ChEBI: 18297
            KNApSAcK: C00007483
            PDB-CCD: IPD
            3DMET: B01403
            NIKKAJI: J6.548J
ATOM        16
            1   P1b P    19.5649  -14.7271
            2   O2b O    20.9419  -14.7271
            3   O1c O    18.1941  -14.7271
            4   O1c O    19.5649  -13.2865
            5   O1c O    19.5649  -16.1043
            6   C1y C    22.4832  -15.4916
            7   C1y C    23.6706  -14.8094
            8   C1y C    22.4832  -16.8812
            9   C1y C    24.8773  -15.4916
            10  O1a O    23.6644  -13.5022
            11  C1y C    23.6706  -17.5824
            12  O1a O    21.2892  -17.5634
            13  C1y C    24.8773  -16.8812
            14  O1a O    26.0647  -14.8030
            15  O1a O    23.6644  -18.9594
            16  O1a O    26.0647  -17.5698
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1 #Up
            15   13  16 1 #Down
            16   11  13 1
///
ENTRY       C01179                      Compound
NAME        3-(4-Hydroxyphenyl)pyruvate;
            4-Hydroxyphenylpyruvate;
            p-Hydroxyphenylpyruvic acid
FORMULA     C9H8O4
MASS        180.0423
REACTION    R00042 R00729 R00734 R01728 R01730 R02521 R03336 R03337
            R03338 R03339 R03341 R03342 R05778 R06626 R06632 R06757
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00350  Tyrosine metabolism
            ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko00401  Novobiocin biosynthesis
            ko00950  Isoquinoline alkaloid biosynthesis
            ko01055  Biosynthesis of vancomycin group antibiotics
            map01060  Biosynthesis of plant secondary metabolites
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.222       1.1.1.237       1.2.3.13        1.3.1.12
            1.3.1.13        1.4.3.2         1.13.11.27      1.13.11.46
            2.6.1.1         2.6.1.5         2.6.1.9         2.6.1.57
            4.1.1.80        5.3.2.1
DBLINKS     CAS: 156-39-8
            PubChem: 4406
            ChEBI: 15999
            KNApSAcK: C00007512
            PDB-CCD: ENO
            3DMET: B00254
            NIKKAJI: J101.877I
ATOM        13
            1   C5a C    26.3900  -23.1700
            2   C6a C    27.5800  -22.4700
            3   C1b C    25.1300  -22.4700
            4   O5a O    26.3900  -24.5700
            5   O6a O    28.7700  -23.1700
            6   O6a O    27.5800  -21.0700
            7   C8y C    23.9400  -23.1700
            8   C8x C    23.9400  -24.5700
            9   C8x C    22.7500  -22.4700
            10  C8x C    22.7500  -25.2700
            11  C8x C    21.4900  -23.1700
            12  C8y C    21.4900  -24.5700
            13  O1a O    20.3000  -25.2700
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 2
            12   12  13 1
            13   11  12 1
///
ENTRY       C01180                      Compound
NAME        4-Methylthio-2-oxobutanoic acid;
            4-Methylthio-2-oxobutanoate;
            2-Keto-4-methylthiobutyric acid;
            2-Oxo-4-methylthiobutanoate
FORMULA     C5H8O3S
MASS        148.0194
REMARK
REACTION    R00648 R00652 R03001 R07364 R07396 R08618 R08619
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00966  Glucosinolate biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.4.3.2         1.13.11.54      2.3.3.-         2.6.1.5
            2.6.1.41        2.6.1.57        2.6.1.73        2.6.1.-
DBLINKS     CAS: 583-92-6
            PubChem: 4407
            ChEBI: 33574
            LIPIDMAPS: LMFA01060170
            KNApSAcK: C00007474
            PDB-CCD: KMT
            3DMET: B00255
            NIKKAJI: J39.561G
ATOM        9
            1   C5a C    30.0697  -17.3188
            2   C6a C    31.2872  -16.6255
            3   C1b C    28.8581  -16.6255
            4   O5a O    30.0697  -18.7227
            5   O6a O    32.4931  -17.3188
            6   O6a O    31.2872  -15.2157
            7   C1b C    27.6406  -17.3188
            8   S2a S    26.4288  -16.6255
            9   C1a C    25.2112  -17.3188
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C01181                      Compound
NAME        4-Trimethylammoniobutanoate
FORMULA     C7H16NO2
MASS        146.1181
REACTION    R02397 R03283
PATHWAY     ko00310  Lysine degradation
ENZYME      1.2.1.3         1.2.1.47        1.14.11.1
DBLINKS     PubChem: 4408
            ChEBI: 1941
            PDB-CCD: NM2
            3DMET: B00256
            NIKKAJI: J38.536K
ATOM        10
            1   N1d N    26.8265  -17.4537 #+
            2   C1b C    27.9333  -18.0919
            3   C1a C    25.3159  -18.0919
            4   C1a C    26.8148  -15.8903
            5   C1a C    25.2631  -16.8097
            6   C1b C    29.0457  -17.4537
            7   C1b C    30.1640  -18.0919
            8   C6a C    31.2708  -17.4537
            9   O6a O    32.3949  -18.0919
            10  O6a O    31.2708  -16.1656
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C01182                      Compound
NAME        D-Ribulose 1,5-bisphosphate
FORMULA     C5H12O11P2
MASS        309.9855
REACTION    R00024 R01523 R03140
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
            ko00710  Carbon fixation in photosynthetic organisms
            ko01100  Metabolic pathways
ENZYME      2.7.1.19        4.1.1.39
DBLINKS     CAS: 24218-00-6
            PubChem: 4409
            ChEBI: 16710
            KNApSAcK: C00007293
            3DMET: B04779
            NIKKAJI: J531.240J
ATOM        18
            1   P1b P    29.4433  -20.7039
            2   O2b O    28.0902  -20.7039
            3   O1c O    30.8090  -20.7039
            4   O1c O    29.4433  -19.3382
            5   O1c O    29.4371  -22.0634
            6   C1b C    26.9762  -20.0212
            7   C1c C    26.9311  -18.0227
            8   C1c C    26.9311  -16.6571
            9   O1a O    28.2969  -18.0227
            10  C5a C    26.9311  -15.2976
            11  O1a O    28.2969  -16.6571
            12  C1b C    26.9311  -13.9320
            13  O5a O    28.2969  -15.2976
            14  O2b O    28.1089  -13.2552
            15  P1b P    29.4684  -13.2427
            16  O1c O    30.8278  -13.2427
            17  O1c O    29.4622  -11.8834
            18  O1c O    29.4622  -14.6085
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
///
ENTRY       C01183                      Compound
NAME        N,N-Dimethylaniline N-oxide
FORMULA     C8H11NO
MASS        137.0841
REACTION    R03344 R03345
ENZYME      1.14.13.8       4.1.2.24
DBLINKS     PubChem: 4410
            ChEBI: 17735
            NIKKAJI: J195.157B
ATOM        10
            1   C8y C    28.9158  -17.2142
            2   C8x C    27.8236  -17.8450
            3   C8x C    30.0256  -17.8450
            4   N1d N    28.9158  -15.9526 #+
            5   C8x C    27.8236  -19.1242
            6   C8x C    30.0256  -19.1242
            7   C1a C    30.5569  -15.3334
            8   C1a C    28.9334  -14.1653
            9   O3a O    27.3798  -15.1992 #-
            10  C8x C    28.9158  -19.7726
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    6  10 1
///
ENTRY       C01185                      Compound
NAME        Nicotinate D-ribonucleotide;
            beta-Nicotinate D-ribonucleotide;
            Nicotinate ribonucleotide;
            Nicotinic acid ribonucleotide
FORMULA     C11H15NO9P
MASS        336.0484
REMARK
REACTION    R01724 R02322 R03004 R03005 R03346 R03347 R03348 R04148
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.2.11        2.4.2.19        2.4.2.21        2.7.1.-
            2.7.7.1         2.7.7.18        3.1.3.5         3.5.1.42
            3.6.1.9         3.6.1.22
DBLINKS     PubChem: 4411
            ChEBI: 15763
            KNApSAcK: C00007447
            PDB-CCD: NCN
            3DMET: B01404
            NIKKAJI: J1.028.429E
ATOM        22
            1   C1y C    23.0606  -17.6124
            2   N5y N    24.7849  -16.5135 #+
            3   O2x O    21.9325  -16.7883
            4   C1y C    22.6456  -18.8925
            5   C8x C    25.9889  -15.8121
            6   C8x C    23.6042  -15.8121
            7   C1y C    20.8219  -17.5890
            8   C1y C    21.2545  -18.8925
            9   O1a O    23.4523  -19.9914
            10  C8y C    25.9889  -14.4270
            11  C8x C    23.6042  -14.4270
            12  C1b C    19.5303  -17.1799
            13  O1a O    20.4829  -20.0031
            14  C8x C    24.7849  -13.7489
            15  C6a C    27.0997  -13.7430
            16  O2b O    18.7119  -18.2730
            17  O6a O    28.2745  -14.4270
            18  O6a O    27.0880  -12.5212
            19  P1b P    17.3385  -18.2730
            20  O1c O    17.3442  -16.7887
            21  O1c O    17.3325  -19.6873
            22  O1c O    15.9240  -18.2613
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    7   8 1
            23   11  14 2
///
ENTRY       C01186                      Compound
NAME        (3S,5S)-3,5-Diaminohexanoate;
            L-erythro-3,5-Diaminohexanoate;
            (3S,5S)-3,5-Diaminocaproate;
            L-erythro-3,5-Diaminocaproate
FORMULA     C6H14N2O2
MASS        146.1055
REACTION    R03275 R03349
PATHWAY     ko00310  Lysine degradation
ENZYME      1.4.1.11        5.4.3.3
DBLINKS     PubChem: 4412
            ChEBI: 15616
            3DMET: B01405
            NIKKAJI: J2.364.557B
ATOM        10
            1   C1b C    27.6302  -17.9877
            2   C1c C    28.8400  -17.2897
            3   C1c C    26.4144  -17.2897
            4   C1b C    30.0498  -17.9877
            5   N1a N    28.8400  -15.8877
            6   C1a C    25.2044  -17.9877
            7   N1a N    26.4144  -15.8877
            8   C6a C    31.2656  -17.2897
            9   O6a O    32.4756  -17.9934
            10  O6a O    31.2599  -15.8877
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C01187                      Compound
NAME        3-Deoxy-D-manno-octulosonate;
            KDO;
            2-Dehydro-3-deoxy-D-octonate;
            3-Deoxy-D-manno-2-octulosonate;
            3-Deoxyoctulosonic acid
FORMULA     C8H14O8
MASS        238.0689
REMARK
REACTION    R01576 R03350 R03351 R06054
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.7.7.38        3.1.3.45        3.2.1.144       4.1.2.23
DBLINKS     PubChem: 4413
            ChEBI: 32817
            3DMET: B04780
            NIKKAJI: J34.222J
ATOM        16
            1   C1c C    25.2283  -16.3003
            2   C1c C    25.2283  -17.6978
            3   C1c C    25.2283  -14.8967
            4   O1a O    23.8307  -16.3003
            5   C1c C    25.2283  -19.0956
            6   O1a O    26.6377  -17.6978
            7   C1b C    25.2342  -13.4992
            8   O1a O    23.8307  -14.8967
            9   C1b C    25.2283  -20.4932
            10  O1a O    26.6377  -19.0956
            11  C5a C    26.2341  -12.5049
            12  O1a O    24.0237  -21.1949
            13  C6a C    26.2341  -11.1015
            14  O5a O    27.5266  -13.0370
            15  O6a O    25.0238  -10.4115
            16  O6a O    27.4446  -10.4115
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   13  16 2
///
ENTRY       C01188                      Compound
NAME        3-Hydroxy-2-methylpropanoate;
            3-Hydroxyisobutyrate;
            3-Hydroxyisobutyric acid
FORMULA     C4H8O3
MASS        104.0473
REACTION    R02047 R03352
ENZYME      1.1.1.31        3.1.2.4
DBLINKS     CAS: 2068-83-9
            PubChem: 4414
            ChEBI: 11805 18064
            NIKKAJI: J740.168J
ATOM        7
            1   C1c C    28.8747  -17.3140
            2   C6a C    30.0906  -16.6125
            3   C1b C    27.6704  -16.6125
            4   C1a C    28.8747  -18.7053
            5   O6a O    31.3007  -17.3140
            6   O6a O    30.0906  -15.2037
            7   O1a O    26.4545  -17.3140
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C01189                      Compound
NAME        5alpha-Cholest-7-en-3beta-ol;
            Lathosterol
FORMULA     C27H46O
MASS        386.3549
REMARK
REACTION    R03310 R03353 R04328 R05703 R07215
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.170       1.1.1.270       1.3.1.72        1.14.13.72
            1.14.21.6       5.3.3.5
DBLINKS     CAS: 80-99-9
            PubChem: 4415
            ChEBI: 17168
            LipidBank: SST9096
            KNApSAcK: C00023744
            3DMET: B01406
            NIKKAJI: J9.827B
ATOM        28
            1   C1y C    28.6015  -17.2091
            2   C2y C    27.3860  -17.9104
            3   C1z C    28.6015  -15.8473
            4   C1y C    26.1528  -17.2091
            5   C2x C    27.3860  -19.2663
            6   C1x C    27.3860  -15.1577
            7   C1a C    28.6015  -14.4740
            8   C1z C    24.9373  -17.9104
            9   C1x C    26.1528  -15.8473
            10  C1x C    26.1528  -19.9617
            11  C1y C    24.9373  -19.2663
            12  C1x C    23.7099  -17.2091
            13  C1a C    24.9431  -16.6071
            14  C1x C    23.7099  -19.9617
            15  C1x C    22.4885  -17.9104
            16  C1y C    22.4885  -19.2663
            17  O1a O    21.2495  -19.9617
            18  C1x C    31.0264  -17.2091
            19  C1x C    31.0264  -15.8473
            20  C1y C    29.8139  -15.1473
            21  C1c C    29.8139  -13.7473
            22  C1b C    31.0324  -13.0200
            23  C1b C    32.2449  -13.7200
            24  C1b C    33.4573  -13.0200
            25  C1c C    34.6697  -13.7200
            26  C1a C    35.8673  -13.0285
            27  C1a C    34.6698  -15.1199
            28  C1a C    28.5894  -13.0524
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11    8  12 1
            12    8  13 1 #Up
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1 #Up
            17    6   9 1
            18   10  11 1
            19   15  16 1
            20    1  18 1
            21   18  19 1
            22   19  20 1
            23    3  20 1
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 1
            31   21  28 1 #Down
///
ENTRY       C01190                      Compound
NAME        Glucosylceramide;
            Glucocerebroside;
            D-Glucosyl-N-acylsphingosine
FORMULA     C25H46NO8R
REMARK      Same as: G10238
REACTION    R01497 R01498 R03354 R03355
PATHWAY     ko00600  Sphingolipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.1.80        2.4.1.-         3.2.1.23        3.2.1.45
            3.2.1.62
DBLINKS     PubChem: 4416
            ChEBI: 18368
            LIPIDMAPS: LMSP0501AA00
ATOM        35
            1   C1y C    16.5855  -15.9212
            2   O2x O    15.3494  -15.1982
            3   O2a O    18.0236  -15.2681
            4   C1y C    16.5779  -17.3514
            5   C1y C    14.1212  -15.9212
            6   C1b C    19.3141  -16.1854
            7   C1y C    15.3494  -18.0745
            8   O1a O    17.8293  -18.0823
            9   C1y C    14.1135  -17.3514
            10  C1b C    12.8929  -15.1982
            11  C1c C    20.4880  -15.5014
            12  O1a O    15.3417  -19.5049
            13  O1a O    12.8929  -18.0745
            14  O1a O    11.7968  -16.1311
            15  C1c C    21.6774  -16.1854
            16  N1b N    20.4880  -14.1332
            17  C2b C    22.8748  -15.5014
            18  O1a O    21.6774  -17.5537
            19  C5a C    21.6698  -13.4569
            20  C2b C    24.0563  -16.1854
            21  O5a O    21.6698  -12.0886
            22  R   R    22.8513  -14.1332
            23  C1b C    25.2379  -15.5014
            24  C1b C    26.4118  -16.1854
            25  C1b C    27.6168  -15.5014
            26  C1b C    28.7986  -16.1854
            27  C1b C    29.9878  -15.5014
            28  C1b C    31.1696  -16.1854
            29  C1b C    32.3667  -15.5014
            30  C1b C    33.5406  -16.1854
            31  C1b C    34.7222  -15.5014
            32  C1b C    35.9272  -16.1854
            33  C1b C    37.1011  -15.5014
            34  C1b C    38.2982  -16.1854
            35  C1a C    39.4721  -15.5014
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    7   9 1
///
ENTRY       C01191                      Compound
NAME        Dolichyl D-xylosyl phosphate
FORMULA     C25H45O8P(C5H8)n
REACTION    R01472 R03356
ENZYME      2.4.2.32        2.4.2.33
DBLINKS     PubChem: 4417
            ChEBI: 17298
ATOM        39
            1   C1b C    41.0200  -13.9300
            2   C1b C    39.9700  -14.6300
            3   C2c C    38.7100  -13.9300
            4   C1a C    38.7100  -12.5300
            5   C1b C    37.5200  -16.0300
            6   C2b C    37.5200  -14.6300
            7   C1b C    36.4700  -16.6600
            8   C1c C    35.2100  -15.9600
            9   C1a C    35.2100  -14.5600
            10  C1b C    34.0200  -18.0600
            11  C1b C    34.0200  -16.6600
            12  O2b O    32.7600  -18.9000
            13  P1b P    31.2900  -18.9000
            14  O2b O    29.8200  -18.9000
            15  O1c O    31.2900  -17.4300
            16  O1c O    31.2900  -20.3700
            17  C1a C    54.7400  -14.6300
            18  C2c C    53.4800  -13.9300
            19  C2b C    52.2200  -14.6300
            20  C1a C    53.4800  -12.5300
            21  C1b C    50.9600  -13.9300
            22  C1b C    49.7700  -14.6300
            23  C2c C    48.5100  -13.9300
            24  C2b C    47.2500  -14.6300
            25  C1a C    48.5100  -12.5300
            26  C1b C    45.9900  -13.9300
            27  C1b C    44.8000  -14.6300
            28  C2c C    43.5400  -13.9300
            29  C2b C    42.2800  -14.6300
            30  C1a C    43.5400  -12.5300
            31  C1y C    28.6076  -19.6000
            32  O2x O    27.4121  -18.9096
            33  C1x C    26.1996  -19.6095
            34  C1y C    26.1994  -21.0095
            35  C1y C    27.3949  -21.6999
            36  C1y C    28.6074  -21.0000
            37  O1a O    24.9870  -21.7095
            38  O1a O    29.8198  -21.7000
            39  O1a O    27.3949  -23.0999
BOND        39
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   21  22 1
            17   22  23 1
            18   23  24 2
            19   23  25 1
            20   24  26 1
            21   19  21 1
            22   17  18 1
            23   18  19 2
            24   26  27 1
            25   27  28 1
            26   28  29 2
            27   28  30 1
            28   29   1 1
            29   18  20 1
            30   31  14 1 #Up
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   31  36 1
            37   34  37 1 #Down
            38   36  38 1 #Down
            39   35  39 1 #Up
BRACKET     1    37.2400  -17.1500   37.2400  -11.9000
            1    40.2500  -11.9000   40.2500  -17.1500
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C01192                      Compound
NAME        Palmitoylglycerone phosphate
FORMULA     C19H37O7P
MASS        408.2277
REACTION    R03357
ENZYME      1.1.1.101
DBLINKS     PubChem: 4418
            ChEBI: 17868
            3DMET: B00257
            NIKKAJI: J1.063.182C
ATOM        27
            1   C7a C    25.2025  -14.8555
            2   O7a O    25.2083  -16.2593
            3   C1b C    26.4191  -14.1593
            4   O6a O    23.9974  -14.1535
            5   C1b C    25.2025  -17.6573
            6   C1b C    27.6299  -14.8555
            7   C5a C    26.4133  -18.3533
            8   C1b C    28.8407  -14.1593
            9   C1b C    26.4133  -19.7571
            10  O5a O    27.6299  -17.6573
            11  C1b C    30.0516  -14.8555
            12  O2b O    27.6299  -20.4533
            13  C1b C    31.2624  -14.1593
            14  P1b P    29.0221  -20.4474
            15  C1b C    32.4790  -14.8555
            16  O1c O    30.4259  -20.4474
            17  O1c O    29.0221  -19.0494
            18  O1c O    29.0221  -21.8455
            19  C1b C    33.6958  -14.1418
            20  C1b C    33.6958  -12.7437
            21  C1b C    32.4790  -12.0477
            22  C1b C    31.2624  -12.7437
            23  C1b C    30.0458  -12.0535
            24  C1b C    28.8407  -12.7672
            25  C1b C    27.6241  -12.0769
            26  C1b C    26.4191  -12.7965
            27  C1a C    25.1966  -12.1063
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
///
ENTRY       C01194                      Compound
NAME        1-Phosphatidyl-D-myo-inositol;
            1-Phosphatidyl-1D-myo-inositol;
            1-Phosphatidyl-myo-inositol;
            Phosphatidyl-1D-myo-inositol;
            (3-Phosphatidyl)-1-D-inositol;
            1,2-Diacyl-sn-glycero-3-phosphoinositol;
            Phosphatidylinositol
FORMULA     C11H17O13PR2
REMARK
REACTION    R01802 R02654 R03332 R03360 R03361 R03362 R03363 R03364
            R05916 R09034
PATHWAY     ko00562  Inositol phosphate metabolism
            ko00563  Glycosylphosphatidylinositol(GPI)-anchor biosynthesis
            ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
            ko04140  Regulation of autophagy
ENZYME      2.3.1.-         2.4.1.198       2.7.1.67        2.7.1.137
            2.7.8.11        3.1.1.52        3.1.3.64        3.1.4.3
            4.6.1.13
DBLINKS     PubChem: 4419
            ChEBI: 16749
            LIPIDMAPS: LMGP06010000
ATOM        27
            1   C1y C    29.7652  -22.0038
            2   C1y C    30.9802  -21.3027
            3   C1y C    29.7652  -23.4175
            4   O2b O    28.5618  -21.3027
            5   C1y C    32.2129  -22.0038
            6   O1a O    30.9745  -19.9066
            7   C1y C    30.9802  -24.1359
            8   O1a O    28.5618  -24.1068
            9   P1b P    27.1597  -21.3027
            10  C1y C    32.2129  -23.4175
            11  O1a O    33.4162  -21.3027
            12  O1a O    30.9745  -25.5322
            13  O2b O    25.7696  -21.3144
            14  O1c O    27.1597  -19.9066
            15  O1c O    27.1597  -22.7048
            16  O1a O    33.4162  -24.1068
            17  C1b C    24.5544  -22.0097
            18  C1c C    23.3451  -21.3144
            19  C1b C    23.3451  -19.9124
            20  O7a O    22.1418  -22.0097
            21  O7a O    24.5544  -19.2114
            22  C7a C    22.1418  -23.4115
            23  C7a C    24.5544  -17.8210
            24  O6a O    23.3451  -24.1068
            25  R   R    20.9209  -24.1068
            26  O6a O    23.3451  -17.1202
            27  R   R    25.7696  -17.1202
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1 #Down
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 2
            24   22  25 1
            25   23  26 2
            26   23  27 1
            27    7  10 1
///
ENTRY       C01196                      Compound
NAME        3'-Hydroxyoligoribonucleotide
FORMULA     C10H17O10PR2(C5H8O6PR)n
DBLINKS     PubChem: 4421
ATOM        36
            1   C1y C     0.0931   -0.3276
            2   C1y C    -0.1655    0.4517
            3   C1y C     0.9241   -0.3276
            4   O2b O    -0.4103   -1.0276
            5   O2x O     0.4931    0.9276
            6   C1b C    -0.9828    0.7172
            7   C1y C     1.1621    0.4379
            8   O1a O     1.4138   -0.9931
            9   P1b P    -0.4138   -1.8862
            10  O2b O    -1.1621    1.8862
            11  R   R     1.9483    0.6897
            12  O2b O     0.4483   -1.8862
            13  O1c O    -0.4172   -2.7483
            14  O1c O    -1.2759   -1.8828
            15  P1b P    -1.9690    1.8828
            16  C1b C     0.6207   -3.0552
            17  O2b O    -1.9621    2.6897
            18  O1c O    -1.9724    1.0759
            19  O1c O    -2.7724    1.8862
            20  C1y C     1.4379   -3.3241
            21  C1y C    -1.4862    3.3448
            22  C1y C     1.6931   -4.1034
            23  O2x O     2.1000   -2.8483
            24  C1y C    -1.7414    4.1138
            25  C1y C    -0.6552    3.3448
            26  C1y C     2.5276   -4.1034
            27  O1a O     1.1862   -4.7966
            28  C1y C     2.7621   -3.3345
            29  O2x O    -1.0862    4.5897
            30  C1b C    -2.5103    4.3586
            31  C1y C    -0.4138    4.1034
            32  O1a O    -0.1655    2.6793
            33  O1a O     3.0172   -4.7655
            34  R   R     3.5828   -3.0621
            35  O1a O    -3.1103    3.8138
            36  R   R     0.3724    4.3448
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.5069    1.1690   -0.6379    1.1690
            1     0.9517   -2.6000    0.0828   -2.6000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C01197                      Compound
NAME        Caffeate;
            Caffeic acid;
            3,4-Dihydroxy-trans-cinnamate;
            trans-Caffeate
FORMULA     C9H8O4
MASS        180.0423
REMARK
REACTION    R01943 R02950 R02997 R03365 R03366 R03367 R07826
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.13.11.22      1.14.13.-       1.14.18.1       2.1.1.68
            3.1.1.42        4.1.1.-         6.2.1.12
DBLINKS     CAS: 501-16-6
            PubChem: 4422
            ChEBI: 16433
            KNApSAcK: C00000615
            PDB-CCD: DHC
            3DMET: B00258
            NIKKAJI: J1.524E
ATOM        13
            1   C8y C    15.1200  -18.6900
            2   C8x C    15.1200  -20.0900
            3   C8x C    16.3324  -20.7900
            4   C8y C    17.5449  -20.0900
            5   C8y C    17.5449  -18.6900
            6   C8x C    16.3324  -17.9900
            7   O1a O    18.7760  -20.8010
            8   O1a O    18.7760  -17.9790
            9   C2b C    13.9076  -17.9900
            10  C2b C    12.7121  -18.6804
            11  C6a C    11.5247  -17.9949
            12  O6a O    10.3335  -18.6829
            13  O6a O    11.5245  -16.5902
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   11  13 2
///
ENTRY       C01198                      Compound
NAME        3-(2-Hydroxyphenyl)propanoate;
            2-Hydroxyphenylpropanoate;
            3-(2-Hydroxyphenyl)propionic acid;
            Melilotate;
            3-(2-Hydroxyphenyl)propionate
FORMULA     C9H10O3
MASS        166.063
REACTION    R03369 R03692 R03709 R04899 R05537
PATHWAY     ko00360  Phenylalanine metabolism
            ko00628  Fluorene degradation
ENZYME      1.3.1.11        1.14.13.4       3.1.1.35
DBLINKS     CAS: 495-78-3
            PubChem: 4423
            ChEBI: 16104 46957
            KNApSAcK: C00002756
            3DMET: B00259
            NIKKAJI: J6.083F
ATOM        12
            1   C8x C    19.1800  -18.7600
            2   C8x C    19.1800  -20.1600
            3   C8x C    20.3924  -20.8600
            4   C8y C    21.6049  -20.1600
            5   C8y C    21.6049  -18.7600
            6   C8x C    20.3924  -18.0600
            7   O1a O    22.8360  -18.0490
            8   C1b C    22.8424  -20.8600
            9   C1b C    24.0549  -20.1600
            10  C6a C    25.2673  -20.8600
            11  O6a O    26.4797  -20.1600
            12  O6a O    25.2673  -22.2600
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
///
ENTRY       C01199                      Compound
NAME        5'-Hydroxyoligoribonucleotide
FORMULA     C10H17O10PR2(C5H8O6PR)n
DBLINKS     PubChem: 4424
ATOM        36
            1   C1y C     0.0931   -0.3276
            2   C1y C    -0.1655    0.4517
            3   C1y C     0.9241   -0.3276
            4   O2b O    -0.4103   -1.0276
            5   O2x O     0.4931    0.9276
            6   C1b C    -0.9828    0.7172
            7   C1y C     1.1621    0.4379
            8   O1a O     1.4138   -0.9931
            9   P1b P    -0.4138   -1.8862
            10  O2b O    -1.1621    1.8862
            11  R   R     1.9483    0.6862
            12  O2b O     0.4483   -1.8862
            13  O1c O    -0.4172   -2.7483
            14  O1c O    -1.2759   -1.8828
            15  P1b P    -1.9690    1.8828
            16  C1b C     0.6207   -3.0552
            17  O2b O    -1.9621    2.6862
            18  O1c O    -1.9724    1.0759
            19  O1c O    -2.7724    1.8862
            20  C1y C     1.4379   -3.3241
            21  C1y C    -1.4862    3.3448
            22  C1y C     1.6931   -4.1034
            23  O2x O     2.1000   -2.8483
            24  C1y C    -1.7414    4.1138
            25  C1y C    -0.6552    3.3448
            26  C1y C     2.5276   -4.1034
            27  O1a O     1.1862   -4.7966
            28  C1y C     2.7621   -3.3345
            29  O2x O    -1.0862    4.5897
            30  C1b C    -2.5103    4.3586
            31  C1y C    -0.4138    4.1034
            32  O1a O    -0.1655    2.6793
            33  O1a O     3.0172   -4.7690
            34  R   R     3.5828   -3.0621
            35  O1a O    -3.1103    3.8103
            36  R   R     0.3724    4.3448
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.5069    1.1724   -0.6379    1.1724
            1     0.9517   -2.6000    0.0828   -2.6000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C01200                      Compound
NAME        N-Acylneuraminate 9-phosphate
FORMULA     C10H17NO12PR
REACTION    R02597 R02769
ENZYME      2.5.1.57        3.1.3.29
DBLINKS     PubChem: 4425
            ChEBI: 15840
ATOM        25
            1   C1y C    -0.2207   -0.3379
            2   C1y C    -0.2207   -1.0897
            3   O2x O    -0.8793    0.0310
            4   C1c C     0.3931    0.6241
            5   C1y C    -0.8793   -1.4655
            6   N1b N     0.4276   -1.4655
            7   C1z C    -1.5276   -0.3414
            8   C1c C     0.3897    1.3759
            9   O1a O    -0.3586    0.6241
            10  C1x C    -1.5276   -1.0897
            11  O1a O    -0.8759   -2.2172
            12  C5a C     0.4310   -2.2138
            13  C6a C    -1.9310    0.2931
            14  O1a O    -2.2759   -0.6379
            15  C1b C     0.9207    1.9069
            16  O1a O    -0.3586    1.3759
            17  O5a O    -0.2172   -2.5897
            18  R   R     1.0793   -2.5897
            19  O6a O    -2.7621    0.2966
            20  O6a O    -1.5828    0.9552
            21  O2b O     1.6448    1.7103
            22  P1b P     2.3966    1.7138
            23  O1c O     3.1448    1.7138
            24  O1c O     2.3966    2.4621
            25  O1c O     2.3966    0.9621
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   15  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25    7  10 1
///
ENTRY       C01201                      Compound
NAME        N(omega)-(ADP-D-ribosyl)-L-arginine;
            Nomega-(ADP-D-ribosyl)-L-arginine
FORMULA     C21H35N9O15P2
MASS        715.1728
REACTION    R01886
ENZYME      3.2.2.19
DBLINKS     PubChem: 4426
            NIKKAJI: J2.731.870C
ATOM        47
            1   N4y N    40.3389  -20.8895
            2   C8y C    39.0856  -20.4979
            3   C1y C    40.0023  -23.0909
            4   C8x C    41.0989  -19.8163
            5   C8y C    39.0779  -19.1818
            6   N5x N    37.9340  -21.1715
            7   O2x O    38.9132  -22.3074
            8   C1y C    39.6027  -24.3286
            9   N5x N    40.3233  -18.7743
            10  C8y C    37.9184  -18.5160
            11  C8x C    36.7748  -20.5213
            12  C1y C    37.8557  -23.0673
            13  C1y C    38.2709  -24.3286
            14  O1a O    40.3860  -25.3938
            15  N5x N    36.7669  -19.1895
            16  N1a N    37.9184  -17.2076
            17  C1b C    36.6024  -22.6833
            18  O1a O    37.5110  -25.3938
            19  O2b O    35.5449  -22.6365
            20  P1b P    34.1271  -22.6286
            21  O2c O    32.3487  -22.6365
            22  O1c O    34.1271  -24.1718
            23  O1c O    34.1271  -21.1637
            24  P1b P    30.7037  -22.6286
            25  O2b O    29.2857  -22.6365
            26  O1c O    30.7037  -24.0934
            27  O1c O    30.7037  -21.1558
            28  C1b C    27.9069  -22.6209
            29  C1y C    26.6770  -23.0516
            30  O2x O    25.5804  -22.3230
            31  C1y C    26.3323  -24.3990
            32  C1y C    24.5229  -23.1534
            33  C1y C    24.9693  -24.4303
            34  O1a O    27.1157  -25.3704
            35  N1b N    23.2302  -22.4014
            36  O1a O    24.2250  -25.4645
            37  C2c C    21.9846  -21.6572
            38  N1b N    20.7156  -22.3623
            39  N2a N    22.0082  -20.2000
            40  C1b C    19.4622  -21.6258
            41  C1b C    18.1932  -22.3310
            42  C1b C    16.9476  -21.5867
            43  C1c C    15.6630  -22.2917
            44  C6a C    14.4801  -21.5161
            45  N1a N    15.7177  -23.7488
            46  O6a O    13.2108  -22.2290
            47  O6a O    14.4330  -20.0592
BOND        50
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   29  28 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1 #Up
            35   33  36 1 #Up
            36   35  37 1
            37   37  38 1
            38   37  39 2
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 1 #Down
            45   44  46 1
            46   44  47 2
            47    5   9 1
            48   11  15 1
            49   12  13 1
            50   32  33 1
///
ENTRY       C01203                      Compound
NAME        Oleoyl-[acyl-carrier protein];
            Octadecenoyl-[acyl-carrier protein];
            Octadecenoyl-[acp]
FORMULA     C18H33OSR
REACTION    R02814 R03370
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      1.14.19.2       3.1.2.14
DBLINKS     PubChem: 4427
ATOM        21
            1   C1b C    31.8418  -17.9994
            2   C1b C    30.6193  -17.3022
            3   C1b C    33.0517  -17.2964
            4   C1b C    29.4095  -18.0053
            5   C1b C    34.2671  -17.9994
            6   C2b C    28.1939  -17.3081
            7   C1b C    35.4769  -17.2964
            8   C2b C    26.7993  -17.3139
            9   C1b C    36.6925  -17.9936
            10  C1b C    25.5894  -18.0170
            11  C5a C    37.9022  -17.2905
            12  C1b C    24.3738  -17.3139
            13  S2a S    39.1178  -17.9936
            14  O5a O    37.8964  -15.8899
            15  C1b C    23.1642  -18.0170
            16  R   R    40.5126  -17.9877
            17  C1b C    21.9486  -17.3139
            18  C1b C    20.7387  -18.0170
            19  C1b C    19.5291  -17.3139
            20  C1b C    18.3135  -18.0170
            21  C1a C    17.1207  -17.3139
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       C01204                      Compound
NAME        myo-Inositol hexakisphosphate;
            Phytic acid;
            Phytate;
            1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate;
            D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate;
            myo-Inositol 1,2,3,4,5,6-hexakisphosphate;
            Inositol 1,2,3,4,5,6-hexakisphosphate;
            1D-myo-Inositol hexakisphosphate
FORMULA     C6H18O24P6
MASS        659.8614
REACTION    R03371 R03372 R05202 R05779 R05799 R07583 R07584 R09087
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
ENZYME      2.7.1.158       2.7.4.21        3.1.3.8         3.1.3.26
            3.1.3.62        3.1.3.72        3.6.1.52
DBLINKS     PubChem: 4428
            ChEBI: 17401
            PDB-CCD: I6P IHP
            3DMET: B00260
            NIKKAJI: J9.332G
ATOM        36
            1   O1c O    20.3757  -16.3679
            2   P1b P    21.7821  -16.3679
            3   O1c O    23.1885  -16.3679
            4   O2b O    21.7821  -17.7743
            5   O1c O    21.7821  -14.9615
            6   P1b P    24.5940  -23.3297
            7   O2b O    24.5940  -22.0639
            8   O1c O    23.1876  -23.3297
            9   O1c O    24.5940  -24.7362
            10  O1c O    25.8598  -23.3297
            11  O2b O    24.5940  -16.4382
            12  P1b P    27.4056  -22.0639
            13  O2b O    27.4056  -20.6575
            14  O1c O    25.9991  -22.0639
            15  O1c O    27.4056  -23.4000
            16  O1c O    28.8120  -22.0639
            17  C1y C    25.7191  -19.9543
            18  C1y C    25.7191  -18.5479
            19  C1y C    24.5940  -20.6575
            20  C1y C    24.5940  -17.8446
            21  O2b O    26.9146  -17.8446
            22  C1y C    23.3985  -19.9543
            23  C1y C    23.3985  -18.5479
            24  P1b P    28.3210  -17.8446
            25  O2b O    22.1327  -20.6575
            26  O1c O    29.7275  -17.8446
            27  O1c O    28.3210  -19.2511
            28  O1c O    28.3210  -16.4382
            29  P1b P    20.7966  -20.6575
            30  O1c O    19.3902  -20.6575
            31  O1c O    20.7966  -22.0639
            32  O1c O    20.7963  -19.2511
            33  P1b P    24.5940  -15.0318
            34  O1c O    24.5940  -13.6253
            35  O1c O    26.0004  -15.0318
            36  O1c O    23.1876  -15.0318
BOND        36
            1     2   5 1
            2     6   7 1
            3     6   8 1
            4     6   9 1
            5     6  10 2
            6     1   2 1
            7     2   3 2
            8     2   4 1
            9    12  13 1
            10   12  14 2
            11   12  15 1
            12   12  16 1
            13   17  13 1 #Down
            14   17  18 1
            15   17  19 1
            16   18  20 1
            17   18  21 1 #Up
            18   19  22 1
            19   19   7 1 #Up
            20   20  23 1
            21   20  11 1 #Down
            22   21  24 1
            23   22  25 1 #Up
            24   23   4 1 #Up
            25   24  26 1
            26   24  27 1
            27   24  28 2
            28   25  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32   22  23 1
            33   11  33 1
            34   33  34 1
            35   33  35 1
            36   33  36 2
///
ENTRY       C01205                      Compound
NAME        (R)-3-Amino-2-methylpropanoate;
            D-3-Amino-isobutanoate
FORMULA     C4H9NO2
MASS        103.0633
REACTION    R02050
ENZYME      2.6.1.40
DBLINKS     PubChem: 4429
            ChEBI: 16320
            NIKKAJI: J36.420G
ATOM        7
            1   C1c C    28.8045  -20.6044
            2   C6a C    30.0219  -19.9019
            3   C1b C    27.5928  -19.9019
            4   C1a C    28.8045  -21.9975
            5   O6a O    31.2335  -20.6044
            6   O6a O    30.0160  -18.4971
            7   N1a N    26.3870  -20.6044
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C01207                      Compound
NAME        3-(3,4-Dihydroxyphenyl)lactate
FORMULA     C9H10O5
MASS        198.0528
REACTION    R03373 R03374 R08847
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      1.1.1.237       2.3.1.140
DBLINKS     PubChem: 4430
            ChEBI: 17807
            3DMET: B04781
            NIKKAJI: J493.965D
ATOM        14
            1   C8y C    20.0744  -16.7719
            2   C8y C    19.3566  -15.5607
            3   C8x C    21.4652  -16.7656
            4   O1a O    19.3823  -18.1232
            5   C8x C    20.0553  -14.3366
            6   O1a O    17.9595  -15.5670
            7   C8y C    22.1639  -15.5413
            8   C8x C    21.4717  -14.3237
            9   C1b C    23.5611  -15.5413
            10  C1c C    24.2532  -16.7528
            11  C6a C    25.6504  -16.7528
            12  O1a O    23.5547  -18.1676
            13  O6a O    26.3427  -18.1741
            14  O6a O    26.3427  -15.5413
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14    7   8 2
///
ENTRY       C01209                      Compound
NAME        Malonyl-[acyl-carrier protein]
FORMULA     C3H3O3SR
REACTION    R01626 R02768 R04355 R04726 R04952 R04957 R04960 R04963
            R04968 R07762 R08936 R08944
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.1.3.10        2.3.1.39        2.3.1.41        2.3.1.85
            2.3.1.86        2.3.1.179       2.3.1.180       2.3.1.187
            2.3.1.-
DBLINKS     PubChem: 4431
            ChEBI: 17330
ATOM        8
            1   C5a C    27.4735  -25.4100
            2   C1b C    26.2638  -26.1114
            3   S2a S    28.6831  -26.1114
            4   O5a O    27.4671  -24.0074
            5   C6a C    25.0478  -25.4100
            6   R   R    30.0793  -26.1114
            7   O6a O    25.0544  -24.0074
            8   O6a O    23.8382  -26.1114
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
///
ENTRY       C01210                      Compound
NAME        N-Methylethanolamine phosphate
FORMULA     C3H10NO4P
MASS        155.0347
REACTION    R02037 R03375 R06868
PATHWAY     ko00564  Glycerophospholipid metabolism
ENZYME      2.1.1.103       2.7.7.57
DBLINKS     PubChem: 4432
            ChEBI: 16463
            3DMET: B01407
            NIKKAJI: J2.731.879G
ATOM        9
            1   O2b O    32.3447  -21.4665
            2   P1b P    33.6545  -21.4606
            3   C1b C    31.1977  -20.8028
            4   O1c O    34.9819  -21.4606
            5   O1c O    33.6545  -20.1332
            6   O1c O    33.6545  -22.7764
            7   C1b C    30.0623  -21.4665
            8   N1b N    28.5952  -20.8028
            9   C1a C    27.2386  -21.7750
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C01211                      Compound
NAME        Procollagen 5-hydroxy-L-lysine;
            Procollagen L-erythro-5-hydroxylysine
FORMULA     C7H13N3O3R2
REACTION    R03376 R03378 R03380
PATHWAY     ko00310  Lysine degradation
ENZYME      1.14.11.4       2.4.1.50        2.7.1.81
DBLINKS     PubChem: 4433
            ChEBI: 51807
ATOM        15
            1   C1c C    32.3188  -20.9766
            2   C5a C    31.1079  -21.6786
            3   C1b C    33.5298  -21.6786
            4   N1b N    32.3188  -19.5784
            5   N1b N    29.8911  -20.9766
            6   O5a O    31.1079  -23.0767
            7   C1b C    34.7408  -20.9766
            8   C5a C    33.5298  -18.8765
            9   R   R    28.6801  -21.6786
            10  C1c C    35.9517  -21.6786
            11  O5a O    34.7408  -19.5784
            12  R   R    33.5298  -17.4782
            13  C1b C    37.1685  -20.9766
            14  O1a O    35.9517  -23.0767
            15  N1a N    38.3795  -21.6786
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 1 #Down
            14   13  15 1
///
ENTRY       C01212                      Compound
NAME        UDP-N-acetylmuramoyl-L-alanine
FORMULA     C23H36N4O20P2
MASS        750.1398
REACTION    R02783 R03193
PATHWAY     ko00471  D-Glutamine and D-glutamate metabolism
            ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      6.3.2.8         6.3.2.9
DBLINKS     PubChem: 4434
            ChEBI: 16932
            KNApSAcK: C00019344
            PDB-CCD: UMA
            3DMET: B04782
            NIKKAJI: J890.604A
ATOM        49
            1   C1y C    34.1922  -20.5291
            2   C1y C    34.1922  -21.8985
            3   O2x O    33.0036  -19.8532
            4   O2b O    35.3694  -19.8532
            5   C1y C    33.0036  -22.5861
            6   N1b N    35.5267  -23.1281
            7   C1y C    31.8324  -20.5291
            8   P1b P    36.7270  -19.8532
            9   C1y C    31.8324  -21.8985
            10  O2a O    33.0036  -23.9497
            11  C5a C    35.5267  -24.4914
            12  C1b C    30.6613  -19.8532
            13  O2c O    38.0789  -19.8532
            14  O1c O    36.7270  -18.4955
            15  O1c O    36.7270  -21.2050
            16  O1a O    30.6553  -22.5686
            17  C1c C    31.8265  -24.6197
            18  C1a C    36.7037  -25.1616
            19  O5a O    34.3555  -25.1675
            20  O1a O    30.6496  -18.4546
            21  P1b P    39.4307  -19.8532
            22  C5a C    31.8207  -25.9775
            23  C1a C    30.6553  -23.9437
            24  O2b O    40.7943  -19.8532
            25  O1c O    39.4366  -18.4955
            26  O1c O    39.4307  -21.2050
            27  N1b N    30.3290  -27.1311
            28  O5a O    32.9920  -26.6534
            29  C1b C    41.0856  -21.1817
            30  C1c C    30.3116  -28.4713
            31  C1y C    42.3734  -21.5955
            32  C6a C    29.0122  -28.9142
            33  C1a C    31.4535  -29.2405
            34  O2x O    43.4514  -20.8030
            35  C1y C    42.8104  -22.8832
            36  O6a O    27.8992  -28.1276
            37  O6a O    29.0122  -30.2718
            38  C1y C    44.5645  -21.6187
            39  C1y C    44.1565  -22.8832
            40  O1a O    42.0180  -23.9846
            41  N4y N    45.6248  -19.4102
            42  O1a O    44.9665  -23.9787
            43  C8y C    44.4536  -18.7169
            44  C8x C    46.8136  -18.7169
            45  N4x N    44.4536  -17.3417
            46  O5x O    43.2766  -19.3871
            47  C8x C    46.8136  -17.3417
            48  C8y C    45.6307  -16.6658
            49  O5x O    45.6248  -15.3199
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  27 1 #Up
            30   31  29 1 #Up
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Down
            40   38  41 1 #Up
            41   39  42 1 #Down
            42   41  43 1
            43   41  44 1
            44   43  45 1
            45   43  46 2
            46   44  47 2
            47   45  48 1
            48   48  49 2
            49    7   9 1
            50   38  39 1
            51   47  48 1
///
ENTRY       C01213                      Compound
NAME        (R)-Methylmalonyl-CoA;
            L-Methylmalonyl-CoA
FORMULA     C25H40N7O19P3S
MASS        867.1313
REACTION    R00833 R02765 R03381 R03383
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko00640  Propanoate metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.18        5.1.99.1        5.4.99.2
DBLINKS     PubChem: 4435
            ChEBI: 15465
            PDB-CCD: MCA
            3DMET: B04783
            NIKKAJI: J890.616E
ATOM        55
            1   N4y N     0.3103    2.2345
            2   C1y C    -0.3897    2.0448
            3   C8y C     0.8793    1.7828
            4   C8x C     0.5690    2.9138
            5   C1y C    -0.6069    1.3724
            6   O2x O    -0.9793    2.4793
            7   C8y C     1.4897    2.1793
            8   N5x N     0.9207    1.0586
            9   N5x N     1.2966    2.8793
            10  C1y C    -1.3414    1.3724
            11  O1a O    -0.1793    0.7931
            12  C1y C    -1.5655    2.0552
            13  C8y C     2.1379    1.8552
            14  C8x C     1.5724    0.7310
            15  O2b O    -1.7035    0.8586
            16  C1b C    -2.2448    2.2724
            17  N5x N     2.1793    1.1310
            18  N1a N     2.7655    2.2207
            19  P1b P    -2.4690    0.8621
            20  O2b O    -3.2207    1.8035
            21  O1c O    -3.1724    0.8448
            22  O1c O    -2.4759    0.1379
            23  O1c O    -2.5310    1.6483
            24  P1b P    -4.4276    1.2862
            25  O2c O    -4.4276   -0.1690
            26  O1c O    -4.4379    1.9931
            27  O1c O    -5.1483    1.3000
            28  P1b P    -4.4276   -1.6552
            29  O2b O    -3.6448   -1.6552
            30  O1c O    -4.4310   -2.4379
            31  O1c O    -5.1448   -1.6552
            32  C1b C    -2.9690   -1.2621
            33  C1d C    -2.2931   -1.6517
            34  C1c C    -1.6138   -1.2586
            35  C1a C    -2.2931   -2.4345
            36  C1a C    -2.2966   -0.8690
            37  C5a C    -0.9862   -1.6207
            38  O1a O    -1.6172   -0.4759
            39  N1b N    -0.3103   -1.2276
            40  O5a O    -0.9897   -2.4035
            41  C1b C     0.3655   -1.6172
            42  C1b C     1.0414   -1.2207
            43  C5a C     1.7172   -1.6103
            44  N1b N     2.3966   -1.2172
            45  O5a O     1.7138   -2.3966
            46  C1b C     3.0724   -1.6069
            47  C1b C     3.7483   -1.2138
            48  S2a S     4.4241   -1.6035
            49  C5a C     5.1000   -1.2103
            50  C1c C     5.7759   -1.6000
            51  O5a O     5.0931   -0.4276
            52  C6a C     6.4517   -1.2069
            53  C1a C     5.7655   -2.3828
            54  O6a O     7.1276   -1.5966
            55  O6a O     6.4448   -0.4241
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1 #Up
            53   52  54 1
            54   52  55 2
            55    7   9 1
            56   10  12 1
            57   14  17 1
///
ENTRY       C01214                      Compound
NAME        1-Amino-1-deoxy-scyllo-inositol;
            scyllo-Inosamine
FORMULA     C6H13NO5
MASS        179.0794
REACTION    R02781 R03384
PATHWAY     ko00521  Streptomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.6.1.50        2.7.1.65
DBLINKS     PubChem: 4436
            ChEBI: 16181
            3DMET: B01408
            NIKKAJI: J783.484E
ATOM        12
            1   C1y C    20.9084  -15.4648
            2   C1y C    22.1137  -14.7659
            3   C1y C    20.9084  -16.8752
            4   N1a N    19.7030  -14.7659
            5   C1y C    23.3381  -15.4648
            6   O1a O    22.1137  -13.3747
            7   C1y C    22.1137  -17.5869
            8   O1a O    19.6965  -17.5676
            9   C1y C    23.3381  -16.8752
            10  O1a O    24.5435  -14.7659
            11  O1a O    22.1137  -18.9780
            12  O1a O    24.5498  -17.5676
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C01215                      Compound
NAME        2-(Acetamidomethylene)succinate
FORMULA     C7H9NO5
MASS        187.0481
REACTION    R01649 R03385 R03386
PATHWAY     ko00750  Vitamin B6 metabolism
ENZYME      1.14.12.4       3.5.1.29
DBLINKS     PubChem: 4437
            ChEBI: 16253
            3DMET: B00261
            NIKKAJI: J2.371.437J
ATOM        13
            1   C2c C    -0.2759    0.0931
            2   C2b C     0.4379    0.5103
            3   C1b C    -0.9897    0.5069
            4   C6a C    -0.2724   -0.7345
            5   N1b N     1.1552    0.1000
            6   C6a C    -1.7069    0.0897
            7   O6a O     0.4414   -1.1448
            8   O6a O    -0.9897   -1.1483
            9   C5a C     1.8724    0.5138
            10  O6a O    -2.4241    0.5034
            11  O6a O    -1.7069   -0.7379
            12  C1a C     2.5897    0.1034
            13  O5a O     1.8690    1.3448
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2
///
ENTRY       C01216                      Compound
NAME        2-Dehydro-3-deoxy-D-galactonate
FORMULA     C6H10O6
MASS        178.0477
REACTION    R03033 R03387
PATHWAY     ko00052  Galactose metabolism
ENZYME      2.7.1.58        4.2.1.6
DBLINKS     PubChem: 4438
            ChEBI: 17028
            3DMET: B04784
            NIKKAJI: J913.056J
ATOM        12
            1   C1c C    26.8723  -21.7851
            2   C1b C    27.5614  -20.6383
            3   C1c C    27.5806  -22.9892
            4   O1a O    25.5388  -21.7917
            5   C5a C    26.7893  -19.3575
            6   C1b C    26.8916  -24.2064
            7   O1a O    28.8440  -22.9829
            8   C6a C    26.8658  -17.9280
            9   O5a O    28.2632  -19.3575
            10  O1a O    27.6701  -25.4871
            11  O6a O    28.0635  -17.2704
            12  O6a O    25.6360  -17.2518
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 2
///
ENTRY       C01217                      Compound
NAME        5,6,7,8-Tetrahydromethanopterin;
            H4MPT
FORMULA     C30H45N6O16P
MASS        776.263
REACTION    R03388 R03390 R04347 R08058 R09096 R09099
PATHWAY     ko00680  Methane metabolism
            ko00790  Folate biosynthesis
ENZYME      2.1.1.86        2.1.2.1         2.3.1.101       4.3.-.-
DBLINKS     CAS: 92481-94-2
            PubChem: 4439
            ChEBI: 17321
            3DMET: B01409
            NIKKAJI: J1.153.548H
ATOM        53
            1   C8y C     2.3059   -6.0951
            2   C8y C     2.3059   -6.9302
            3   N1x N     3.0276   -5.6741
            4   C8y C     1.5807   -5.6852
            5   N1x N     3.0310   -7.3477
            6   N5x N     1.5807   -7.3512
            7   C1y C     3.7561   -6.0917
            8   N4x N     0.8743   -6.0951
            9   O5x O     1.5807   -4.8612
            10  C1y C     3.7596   -6.9336
            11  C8y C     0.8743   -6.9302
            12  C1c C     4.4668   -5.6776
            13  N1a N     0.1648   -7.3366
            14  N1b N     5.1767   -6.0841
            15  C1a C     4.4814   -4.8758
            16  C8y C     5.8932   -5.6816
            17  C8x C     5.8932   -4.8508
            18  C8x C     6.6031   -6.0991
            19  C8x C     6.6031   -4.4366
            20  C8x C     7.3249   -5.6816
            21  C8y C     7.3249   -4.8508
            22  C1b C     8.0389   -4.4366
            23  C1c C     8.7530   -4.8431
            24  C1c C     9.4637   -4.4332
            25  O1a O     8.7530   -5.6671
            26  C1c C    10.1736   -4.8431
            27  O1a O     9.4637   -3.6092
            28  C1b C    10.8918   -4.4297
            29  O1a O    10.1811   -5.6637
            30  O2a O    11.6059   -4.8397
            31  C1y C    12.3857   -4.5832
            32  O2x O    13.0520   -5.0629
            33  C1y C    12.6421   -3.8000
            34  C1y C    13.7150   -4.5866
            35  C1y C    13.4695   -3.8034
            36  O1a O    12.1589   -3.1294
            37  C1b C    14.4947   -4.8431
            38  O1a O    13.9527   -3.1329
            39  O2b O    14.6634   -5.6526
            40  P1b P    15.4839   -5.6526
            41  O2b O    16.3113   -5.6526
            42  O1c O    15.4839   -4.8286
            43  O1c O    15.4839   -6.4766
            44  C1c C    17.0911   -5.9125
            45  C1b C    17.2598   -6.7220
            46  C6a C    17.7064   -5.3671
            47  C1b C    16.6445   -7.2639
            48  O6a O    18.4902   -5.6270
            49  O6a O    17.5418   -4.5576
            50  C6a C    16.8056   -8.0693
            51  O6a O    16.1904   -8.6189
            52  O6a O    17.5853   -8.3333
            53  C1a C     4.4736   -7.3471
BOND        56
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 2
            8     5  10 1
            9     6  11 2
            10    7  12 1
            11   11  13 1
            12   12  14 1
            13   12  15 1 #Up
            14   14  16 1
            15   16  17 1
            16   16  18 2
            17   17  19 2
            18   18  20 1
            19   19  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   23  25 1 #Up
            24   24  26 1
            25   24  27 1 #Down
            26   26  28 1
            27   26  29 1 #Up
            28   28  30 1
            29   31  30 1 #Down
            30   31  32 1
            31   31  33 1
            32   32  34 1
            33   33  35 1
            34   33  36 1 #Down
            35   34  37 1 #Up
            36   35  38 1 #Down
            37   37  39 1
            38   39  40 1
            39   40  41 1
            40   40  42 1
            41   40  43 2
            42   41  44 1
            43   44  45 1
            44   44  46 1 #Down
            45   45  47 1
            46   46  48 1
            47   46  49 2
            48   47  50 1
            49   50  51 1
            50   50  52 2
            51    7  10 1
            52    8  11 1
            53   20  21 2
            54   34  35 1
            55    1   2 2
            56   10  53 1 #Down
///
ENTRY       C01218                      Compound
NAME        6-Phospho-2-dehydro-D-gluconate;
            2-Dehydro-D-gluconate 6-phosphate
FORMULA     C6H11O10P
MASS        274.009
REACTION    R02032 R02034 R02658
PATHWAY     ko00030  Pentose phosphate pathway
            ko01100  Metabolic pathways
ENZYME      1.1.1.43        2.7.1.13
DBLINKS     PubChem: 4440
            ChEBI: 2229
            3DMET: B04785
            NIKKAJI: J2.731.896G
ATOM        17
            1   P1b P    20.8730  -19.6842
            2   O2b O    22.2727  -19.6842
            3   O1c O    19.4671  -19.6842
            4   O1c O    20.8730  -18.2782
            5   O1c O    20.8730  -21.0838
            6   C1b C    23.2790  -19.0134
            7   C1c C    23.2790  -17.6073
            8   C1c C    23.2790  -16.2078
            9   O1a O    24.7753  -17.6202
            10  C1c C    23.2790  -14.8017
            11  O1a O    24.7753  -16.2142
            12  C5a C    23.2790  -13.4022
            13  O1a O    21.9180  -14.7446
            14  C6a C    23.2790  -11.9960
            15  O5a O    24.6849  -13.4022
            16  O6a O    22.0664  -11.2995
            17  O6a O    24.4979  -11.2995
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   14  16 1
            16   14  17 2
///
ENTRY       C01219                      Compound
NAME        CDP-4-dehydro-6-deoxy-D-glucose
FORMULA     C15H23N3O15P2
MASS        547.0604
REACTION    R02426 R03391 R03392
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.17.1.1        4.2.1.45        4.2.1.-
DBLINKS     PubChem: 4441
            ChEBI: 17494
            3DMET: B01410
            NIKKAJI: J679.102F
ATOM        35
            1   C1y C     3.4655   -0.2552
            2   N4y N     3.9793    1.1000
            3   O2x O     2.8000    0.2310
            4   C1y C     3.2207   -1.0069
            5   C8y C     3.2724    1.5069
            6   C8x C     4.6862    1.4931
            7   C1y C     2.1414   -0.2414
            8   C1y C     2.4000   -1.0069
            9   O1a O     3.7000   -1.6586
            10  N5x N     3.2724    2.3172
            11  O5x O     2.5724    1.1103
            12  C8x C     4.6828    2.3138
            13  C1b C     1.3759   -0.0034
            14  O1a O     1.9379   -1.6690
            15  C8y C     3.9793    2.7276
            16  O2b O     0.5690   -0.0034
            17  N1a N     3.9828    3.5345
            18  P1b P    -0.2379   -0.0034
            19  O2c O    -1.0483   -0.0034
            20  O1c O    -0.2379   -0.8103
            21  O1c O    -0.2379    0.8034
            22  P1b P    -1.8552   -0.0034
            23  O2b O    -2.6655    0.0000
            24  O1c O    -1.8586   -0.8103
            25  O1c O    -1.8552    0.8034
            26  C1y C    -3.3621   -0.4000
            27  C1y C    -3.3621   -1.2069
            28  O2x O    -4.0690    0.0000
            29  C1y C    -4.0690   -1.6172
            30  O1a O    -2.6655   -1.6172
            31  C1y C    -4.7690   -0.4000
            32  C5x C    -4.7690   -1.2069
            33  O1a O    -4.0690   -2.4172
            34  C1a C    -5.4621    0.0000
            35  O5x O    -5.4621   -1.6172
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 2
            35    7   8 1
            36   12  15 1
            37   31  32 1
///
ENTRY       C01220                      Compound
NAME        1D-myo-Inositol 1,4-bisphosphate;
            D-myo-Inositol 1,4-bisphosphate;
            myo-Inositol 1,4-bisphosphate;
            Inositol 1,4-bisphosphate
FORMULA     C6H14O12P2
MASS        339.996
REACTION    R03393 R03394
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
ENZYME      3.1.3.56        3.1.3.57
DBLINKS     CAS: 74465-19-3
            PubChem: 4442
            ChEBI: 17816
            KNApSAcK: C00007484
            3DMET: B01411
            NIKKAJI: J281.780B
ATOM        20
            1   P1b P    18.2994  -14.7637
            2   O2b O    19.6992  -14.7637
            3   O1c O    16.9059  -14.7637
            4   O1c O    18.2994  -13.3702
            5   O1c O    18.2994  -16.1637
            6   C1y C    20.9064  -15.4637
            7   C1y C    22.1137  -14.7637
            8   C1y C    20.9064  -16.8763
            9   C1y C    23.3401  -15.4637
            10  O1a O    22.1137  -13.4402
            11  C1y C    22.1137  -17.5892
            12  O1a O    19.6927  -17.5698
            13  C1y C    23.3401  -16.8763
            14  O1a O    24.5473  -14.7637
            15  O1a O    22.1137  -18.9889
            16  O2b O    24.5537  -17.5698
            17  P1b P    25.9406  -17.5698
            18  O1c O    27.3404  -17.5698
            19  O1c O    25.9406  -16.1700
            20  O1c O    25.9406  -18.9633
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1 #Up
            15   13  16 1 #Down
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   11  13 1
///
ENTRY       C01221                      Compound
NAME        Dihydrostreptomycin 6-phosphate
FORMULA     C21H42N7O15P
MASS        663.2477
REACTION    R03395 R05515 R06365
PATHWAY     ko00521  Streptomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.7.1.88
DBLINKS     CAS: 33014-54-9
            PubChem: 4443
            ChEBI: 16505
            3DMET: B01412
            NIKKAJI: J2.442.993H
ATOM        44
            1   C1y C    23.6572  -24.8314
            2   C1y C    24.0689  -23.5414
            3   C1z C    22.2959  -24.8314
            4   O2a O    24.3815  -26.3980
            5   O2a O    25.3298  -22.4506
            6   O2x O    22.9735  -22.7515
            7   C1y C    21.8900  -23.5414
            8   C1b C    20.9521  -25.3669
            9   O1a O    21.9307  -26.1333
            10  C1y C    23.0028  -28.0720
            11  C1y C    25.3356  -21.1080
            12  C1a C    20.6115  -23.1167
            13  O1a O    19.8860  -24.5362
            14  C1y C    23.0028  -29.4320
            15  O2x O    21.8188  -27.3942
            16  C1y C    24.1633  -20.4187
            17  C1y C    26.5138  -20.4187
            18  C1y C    21.8188  -30.1214
            19  N1b N    24.1692  -30.1038
            20  C1y C    20.6463  -28.0720
            21  C1y C    24.1633  -19.0516
            22  N1b N    22.6028  -21.1547
            23  C1y C    26.5138  -19.0516
            24  O1a O    27.6860  -21.0964
            25  C1y C    20.6463  -29.4320
            26  O1a O    21.8129  -31.4500
            27  C1b C    19.4941  -27.4082
            28  C1y C    25.3356  -18.3796
            29  O1a O    23.1916  -17.9738
            30  C2c C    21.4419  -20.4711
            31  O2b O    27.9218  -18.7272
            32  O1a O    19.4801  -30.1038
            33  N1b N    25.3298  -17.0313
            34  N1a N    21.4478  -19.1286
            35  N2a N    20.2696  -21.1430
            36  P1b P    29.2715  -18.7272
            37  C2c C    26.4964  -16.3536
            38  O1c O    30.6269  -18.7389
            39  O1c O    29.2772  -17.3848
            40  O1c O    29.2656  -20.0828
            41  N1a N    27.6686  -17.0255
            42  N2a N    26.5605  -15.0014
            43  C1a C    25.3765  -29.4052
            44  O1a O    18.3334  -28.0740
BOND        46
            1     1   3 1
            2     1   4 1 #Down
            3     2   5 1 #Up
            4     2   6 1
            5     3   7 1
            6     3   8 1 #Up
            7     3   9 1
            8    10   4 1 #Up
            9    11   5 1 #Down
            10    7  12 1 #Down
            11    8  13 1
            12   10  14 1
            13   10  15 1
            14   11  16 1
            15   11  17 1
            16   14  18 1
            17   14  19 1 #Up
            18   15  20 1
            19   16  21 1
            20   16  22 1 #Up
            21   17  23 1
            22   17  24 1 #Up
            23   18  25 1
            24   18  26 1 #Down
            25   20  27 1 #Down
            26   21  28 1
            27   21  29 1 #Down
            28   22  30 1
            29   23  31 1 #Down
            30   25  32 1 #Up
            31   28  33 1 #Up
            32   30  34 1
            33   30  35 2
            34   31  36 1
            35   33  37 1
            36   36  38 1
            37   36  39 1
            38   36  40 2
            39   37  41 1
            40   37  42 2
            41    6   7 1
            42   20  25 1
            43   23  28 1
            44   19  43 1
            45    1   2 1
            46   27  44 1
///
ENTRY       C01222                      Compound
NAME        GDP-4-dehydro-6-deoxy-D-mannose;
            GDP-4-dehydro-6-deoxy-D-talose;
            GDP-4-oxo-6-deoxy-D-mannose;
            GDP-4-dehydro-D-rhamnose;
            GDP-4-keto-6-deoxy-D-mannose
FORMULA     C16H23N5O15P2
MASS        587.0666
REACTION    R00888 R03396 R03397 R03398 R03399 R05692 R07059
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.135       1.1.1.187       1.1.1.271       1.1.1.281
            4.2.1.47
DBLINKS     PubChem: 4444
            ChEBI: 16955
            KNApSAcK: C00007244
            3DMET: B01413
            NIKKAJI: J945.361J
ATOM        38
            1   N4y N     3.9345    1.2517
            2   C8y C     3.1621    1.4966
            3   C1y C     3.3034   -0.0759
            4   C8x C     4.4138    1.9035
            5   C8y C     3.1621    2.3138
            6   N5x N     2.4552    1.0862
            7   O2x O     2.6448    0.3897
            8   C1y C     3.0552   -0.8483
            9   N5x N     3.9379    2.5655
            10  C8y C     2.4552    2.7207
            11  C8y C     1.7552    1.4966
            12  C1y C     1.9966   -0.0759
            13  C1y C     2.2414   -0.8483
            14  O1a O     3.5276   -1.5035
            15  N4x N     1.7552    2.3138
            16  O5x O     2.4483    3.5276
            17  N1a N     1.0552    1.1000
            18  C1b C     1.2310    0.1759
            19  O1a O     1.7655   -1.5035
            20  O2b O     0.6276   -0.3621
            21  P1b P    -0.1793   -0.3621
            22  O2c O    -0.9897   -0.3621
            23  O1c O    -0.1828   -1.1690
            24  O1c O    -0.1793    0.4483
            25  P1b P    -1.7931   -0.3621
            26  O2b O    -2.5966   -0.3621
            27  O1c O    -1.7931   -1.1690
            28  O1c O    -1.7931    0.4483
            29  C1y C    -3.2966   -0.7690
            30  C1y C    -3.2966   -1.5862
            31  O2x O    -4.0034   -0.3655
            32  C1y C    -4.0034   -2.0000
            33  O1a O    -2.5966   -1.9897
            34  C1y C    -4.7034   -0.7690
            35  C5x C    -4.7034   -1.5862
            36  O1a O    -4.0069   -2.8069
            37  C1a C    -5.4035   -0.3655
            38  O5x O    -5.4035   -1.9862
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Up
            36   34  37 1 #Up
            37   35  38 2
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   34  35 1
///
ENTRY       C01223                      Compound
NAME        Methyl 2-diazoacetamidohexonate
FORMULA     C9H16N3O3
MASS        214.1192
ENZYME      3.4.23.1 (I)    3.4.23.5 (I)
DBLINKS     PubChem: 4445
            NIKKAJI: J2.731.913K
ATOM        15
            1   C1c C    -0.3621    0.3586
            2   N1b N    -0.3621   -0.4241
            3   C1b C    -1.1759    0.7621
            4   C7a C     0.3069    0.7483
            5   C5a C     0.3069   -0.8069
            6   C1b C    -1.9552    0.3241
            7   O7a O     0.3034    1.5207
            8   O6a O     0.9793    0.3621
            9   C1b C     0.9793   -0.4241
            10  O5a O     0.3069   -1.5828
            11  C1b C    -1.9552   -0.6276
            12  C1a C    -0.3655    1.9069
            13  N3a N     1.6483   -0.8069 #+
            14  C1a C    -1.2759   -1.0172
            15  N3a N     2.6103   -0.2931
BOND        14
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   13  15 3
///
ENTRY       C01224                      Compound
NAME        N-Acetyl-beta-D-galactosaminide
FORMULA     C8H14NO6R
DBLINKS     PubChem: 4446
            ChEBI: 28451
ATOM        16
            1   C1y C    22.3100  -16.3719
            2   C1y C    22.3100  -15.0115
            3   C1y C    21.1351  -17.0582
            4   N1b N    24.2392  -17.3241
            5   O2x O    21.1351  -14.3374
            6   O2a O    23.4724  -14.3374
            7   C1y C    19.9664  -16.3719
            8   O1a O    21.1288  -18.4064
            9   C5a C    24.2455  -18.6721
            10  C1y C    19.9664  -15.0115
            11  R   R    24.6413  -15.0052
            12  O1a O    18.7977  -17.0397
            13  C1a C    25.4081  -19.3401
            14  O5a O    23.0768  -19.3462
            15  C1b C    18.8038  -14.3374
            16  O1a O    18.8038  -13.0655
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1
///
ENTRY       C01225                      Compound
NAME        sn-glycero-3-Phospho-1-inositol;
            1-(sn-glycero-3-Phospho)-1D-myo-inositol
FORMULA     C9H19O11P
MASS        334.0665
REACTION    R01193 R03331
ENZYME      3.1.4.43        3.1.4.44
DBLINKS     PubChem: 4447
            ChEBI: 18321
            NIKKAJI: J1.337.792H
ATOM        21
            1   C1y C    27.9295  -22.3163
            2   C1y C    29.1245  -21.6299
            3   C1y C    27.9295  -23.7148
            4   O2b O    26.7347  -21.6299
            5   C1y C    30.3385  -22.3163
            6   O1a O    29.1245  -20.3857
            7   C1y C    29.1245  -24.4202
            8   O1a O    26.7283  -24.4012
            9   P1b P    25.3490  -21.6299
            10  C1y C    30.3385  -23.7148
            11  O1a O    31.5334  -21.6236
            12  O1a O    29.1245  -25.8057
            13  O2b O    23.9700  -21.6299
            14  O1c O    25.3490  -20.2444
            15  O1c O    25.3490  -23.0092
            16  O1a O    31.5398  -24.4075
            17  C1b C    22.7750  -20.9372
            18  C1c C    23.3858  -19.1131
            19  C1b C    22.7558  -17.5876
            20  O1a O    24.6237  -19.1131
            21  O1a O    23.9508  -16.8949
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1 #Up
            20   19  21 1
            21    7  10 1
///
ENTRY       C01226                      Compound
NAME        12-OPDA;
            (15Z)-12-Oxophyto-10,15-dienoate;
            (15Z)-12-Oxophyto-10,15-dienoic acid;
            9(S),13(S)-12-Oxo-PDA;
            12-Oxo-10,15(Z)-phytodienoic acid
FORMULA     C18H28O3
MASS        292.2038
REMARK
REACTION    R03401 R03402
PATHWAY     ko00592  alpha-Linolenic acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.42        5.3.99.6
DBLINKS     PubChem: 4448
            ChEBI: 15560
            KNApSAcK: C00000365
            3DMET: B01414
            NIKKAJI: J264.010D
ATOM        21
            1   C1y C    13.0858  -15.3566
            2   C1y C    13.0961  -14.5290
            3   C2x C    12.2961  -15.6049
            4   C1b C    13.7996  -15.7807
            5   C5x C    12.3099  -14.2704
            6   C1b C    13.8099  -14.1152
            7   C2x C    11.8203  -14.9255
            8   C1b C    14.5203  -15.3738
            9   O5x O    12.0892  -13.4669
            10  C2b C    14.5203  -14.5359
            11  C1b C    15.2272  -15.7911
            12  C2b C    15.3513  -14.5359
            13  C1b C    15.9513  -15.3876
            14  C1b C    16.0685  -14.1186
            15  C1b C    16.6582  -15.8049
            16  C1a C    16.7789  -14.5393
            17  C1b C    17.3789  -15.4014
            18  C1b C    18.0858  -15.8221
            19  C6a C    18.8099  -15.4117
            20  O6a O    19.5203  -15.8324
            21  O6a O    18.8065  -14.5842
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    5   7 1
///
ENTRY       C01227                      Compound
NAME        Dehydroepiandrosterone;
            3beta-Hydroxyandrost-5-en-17-one;
            Dehydroisoandrosterone;
            DHA;
            DHEA
FORMULA     C19H28O2
MASS        288.2089
REMARK      Same as: D08409
REACTION    R01837 R03403 R03404 R03405 R03406 R03407 R03408 R08516
            R08517 R08961
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
            ko05200  Pathways in cancer
            ko05215  Prostate cancer
ENZYME      1.1.1.51        1.1.1.145       1.14.13.17      1.14.14.1
            1.14.99.9       2.8.2.2         3.1.6.2         4.1.2.30
            5.3.3.1
DBLINKS     CAS: 53-43-0
            PubChem: 4449
            ChEBI: 28689
            LipidBank: SST0185
            PDB-CCD: AND
            3DMET: B01415
            NIKKAJI: J4.147E
ATOM        21
            1   C1y C    30.0061  -18.0011
            2   C1y C    28.8345  -17.3309
            3   C1y C    31.1833  -17.3076
            4   C1x C    30.0177  -19.3592
            5   C1z C    27.6745  -18.0070
            6   C1x C    28.8577  -15.9611
            7   C1z C    31.1192  -15.9554
            8   C1x C    33.5380  -17.2900
            9   C2x C    28.8462  -20.0237
            10  C2y C    27.6745  -19.3533
            11  C1x C    26.5206  -17.3483
            12  C1a C    27.6921  -16.4975
            13  C1x C    30.0001  -15.2734
            14  C5x C    32.3724  -15.2676
            15  C1a C    31.1833  -14.3001
            16  C1x C    33.5497  -15.9611
            17  C1x C    26.5089  -20.0237
            18  C1x C    25.3491  -18.0070
            19  O5x O    32.3665  -13.9445
            20  C1y C    25.3491  -19.3533
            21  O1a O    24.2066  -20.0061
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 2
            19   17  20 1
            20   20  21 1 #Up
            21    7  13 1
            22    9  10 2
            23   14  16 1
            24   18  20 1
///
ENTRY       C01228                      Compound
NAME        Guanosine 3',5'-bis(diphosphate);
            Guanosine 3'-diphosphate 5'-diphosphate;
            Guanosine 5'-diphosphate,3'-diphosphate
FORMULA     C10H17N5O17P4
MASS        602.957
REACTION    R00336 R03409
PATHWAY     ko00230  Purine metabolism
ENZYME      3.1.7.2         3.6.1.11        3.6.1.40
DBLINKS     PubChem: 4450
            ChEBI: 17633
            PDB-CCD: G4P
            3DMET: B01416
            NIKKAJI: J40.058K
ATOM        36
            1   N4y N     2.0276    1.4345
            2   C1y C     2.0241   -0.0586
            3   C8y C     1.3069    1.6621
            4   C8x C     2.4690    2.0379
            5   C1y C     1.7966   -0.7655
            6   O2x O     1.4034    0.3897
            7   C8y C     1.3069    2.4207
            8   N5x N     0.6517    1.2793
            9   N5x N     2.0310    2.6552
            10  C1y C     1.0448   -0.7655
            11  O1a O     2.2414   -1.3690
            12  C1y C     0.8000   -0.0483
            13  C8y C     0.6517    2.7966
            14  C8y C     0.0000    1.6621
            15  O2b O     0.6138   -1.3759
            16  C1b C     0.0862    0.1793
            17  N4x N     0.0000    2.4207
            18  O5x O     0.6483    3.5483
            19  N1a N    -0.6517    1.2931
            20  P1b P     0.6103   -2.1241
            21  O2b O    -0.5655   -0.1897
            22  O2c O    -0.1414   -2.1207
            23  O1c O     1.3586   -2.1241
            24  O1c O     0.6103   -2.8724
            25  P1b P    -1.3172   -0.1897
            26  P1b P    -0.8897   -2.1207
            27  O2c O    -2.0655   -0.1897
            28  O1c O    -1.3276   -0.8414
            29  O1c O    -1.3103    0.5586
            30  O1c O    -1.6414   -2.1207
            31  O1c O    -0.8897   -1.3690
            32  O1c O    -0.8931   -2.8690
            33  P1b P    -2.8172   -0.1897
            34  O1c O    -2.8000   -1.0000
            35  O1c O    -3.5655   -0.1897
            36  O1c O    -2.8103    0.5586
BOND        38
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   25  27 1
            27   25  28 1
            28   25  29 2
            29   26  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36    7   9 1
            37   10  12 1
            38   14  17 1
///
ENTRY       C01229                      Compound
NAME        Phospholipid olefinic fatty acid
FORMULA     C14H22O8PR3
REACTION    R03410 R03411
ENZYME      2.1.1.16        2.1.1.79
DBLINKS     PubChem: 4451
ATOM        26
            1   C1c C     9.3943  -18.6861
            2   C1b C     9.3832  -19.5654
            3   O7a O     8.5516  -18.6826
            4   C1b C     9.3943  -17.8109
            5   O2b O    10.1083  -20.1150
            6   C7a C     7.8520  -18.2762
            7   O7a O    10.0793  -17.3526
            8   P1b P    10.9178  -20.1150
            9   C1b C     7.1448  -18.6826
            10  O6a O     7.8630  -17.4480
            11  C7a C    10.0793  -16.5397
            12  O2b O    11.7273  -20.1150
            13  O1c O    10.9281  -19.2668
            14  O1c O    10.9247  -20.9607
            15  C1b C     6.4453  -18.2837
            16  O6a O     9.3721  -16.1332
            17  R   R    10.7823  -16.1332
            18  R   R    12.1456  -20.8221
            19  C1b C     5.7422  -18.6861
            20  C1b C     5.0350  -18.2837
            21  C1b C     4.3314  -18.6861
            22  C1b C     3.6283  -18.2872
            23  C1b C     2.9288  -18.6978
            24  C2b C     2.2257  -18.2906
            25  C2b C     1.4086  -18.2941
            26  R   R     0.7125  -18.7013
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   15  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
///
ENTRY       C01230                      Compound
NAME        all-trans-Hexaprenyl diphosphate
FORMULA     C30H52O7P2
MASS        586.3188
REMARK
REACTION    R05612 R05613 R05616
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00900  Terpenoid backbone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.30        2.5.1.33        2.5.1.-
DBLINKS     PubChem: 4452
            ChEBI: 17528
            3DMET: B01417
ATOM        39
            1   C1b C     1.4913    1.4461
            2   C2b C    17.0681    1.0655
            3   C2c C    17.8117    1.4530
            4   C1b C    16.3244    1.4530
            5   C1a C    17.8117    2.2363
            6   C2b C    14.0852    1.0655
            7   C2c C    14.8289    1.4530
            8   C1b C    13.3374    1.4530
            9   C1b C    15.5767    1.0655
            10  C1a C    14.8289    2.2363
            11  C2b C    11.0982    1.0655
            12  C2c C    11.8501    1.4530
            13  C1b C    10.3587    1.4530
            14  C1b C    12.5938    1.0655
            15  C1a C    11.8501    2.2363
            16  C2b C     8.1195    1.0655
            17  C2c C     8.8631    1.4530
            18  C1b C     7.3717    1.4530
            19  C1b C     9.6067    1.0655
            20  C1a C     8.8631    2.2363
            21  C2b C     5.1407    1.0655
            22  C2c C     5.8844    1.4530
            23  C1b C     4.3971    1.4530
            24  C1b C     6.6281    1.0655
            25  C1a C     5.8844    2.2363
            26  C2b C     2.1983    1.0670
            27  C2c C     2.9214    1.4461
            28  C1b C     3.6401    1.0670
            29  C1a C     2.9214    2.1967
            30  C1a C    18.5583    1.0667
            31  O2b O     0.6653    0.9944
            32  P1b P    -0.1535    0.9966
            33  O2c O    -0.9693    0.9931
            34  O1c O    -0.1500    1.8193
            35  O1c O    -0.1569    0.1773
            36  P1b P    -1.7885    0.9966
            37  O1c O    -2.6078    0.9966
            38  O1c O    -1.7885    1.8193
            39  O1c O    -1.7919    0.1773
BOND        38
            1    19  13 1
            2    21  22 2
            3    21  23 1
            4    22  24 1
            5    22  25 1
            6    24  18 1
            7     2   3 2
            8     1  26 1
            9    26  27 2
            10   27  28 1
            11   27  29 1
            12   28  23 1
            13    2   4 1
            14    3  30 1
            15    3   5 1
            16    6   7 2
            17    6   8 1
            18    7   9 1
            19    7  10 1
            20    9   4 1
            21   11  12 2
            22    1  31 1
            23   11  13 1
            24   12  14 1
            25   12  15 1
            26   14   8 1
            27   16  17 2
            28   16  18 1
            29   17  19 1
            30   17  20 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   36  37 1
            37   36  38 1
            38   36  39 2
///
ENTRY       C01231                      Compound
NAME        alpha-D-Glucose 1,6-bisphosphate;
            alpha-D-Glucose 1,6-biphosphate
FORMULA     C6H14O12P2
MASS        339.996
REACTION    R00949 R00960 R01660
PATHWAY     ko00500  Starch and sucrose metabolism
ENZYME      2.7.1.10        2.7.1.41        2.7.1.106       5.4.2.2 (C)
            5.4.2.7 (C)
DBLINKS     CAS: 10139-18-1
            PubChem: 4453
            ChEBI: 18148
            PDB-CCD: G16
            3DMET: B01418
            NIKKAJI: J40.064E
ATOM        20
            1   P1b P    26.5747  -14.7790
            2   O2b O    25.1812  -14.8047
            3   O1c O    27.9683  -14.7790
            4   O1c O    26.6319  -13.3091
            5   O1c O    26.5876  -16.1725
            6   C1y C    23.9740  -15.5047
            7   C1y C    23.9740  -16.9174
            8   O2x O    22.7473  -14.8112
            9   C1y C    22.7473  -17.6303
            10  O1a O    25.1877  -17.6175
            11  C1y C    21.5402  -15.5047
            12  C1y C    21.5402  -16.9174
            13  O1a O    22.7473  -19.0302
            14  C1b C    20.3329  -14.8112
            15  O1a O    20.3264  -17.6110
            16  O2b O    19.1192  -15.5047
            17  P1b P    17.7256  -15.5047
            18  O1c O    16.3258  -15.5047
            19  O1c O    17.7256  -14.0411
            20  O1c O    17.7191  -16.9046
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   11  14 1 #Up
            14   12  15 1 #Down
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   11  12 1
///
ENTRY       C01233                      Compound
NAME        sn-glycero-3-Phosphoethanolamine;
            Glycerophosphoethanolamine
FORMULA     C5H14NO6P
MASS        215.0559
REACTION    R01470 R03415 R03416 R03417
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko00565  Ether lipid metabolism
ENZYME      3.1.1.5         3.1.4.2         3.1.4.46        3.3.2.5
DBLINKS     PubChem: 4454
            ChEBI: 16929
            PDB-CCD: GPE
            3DMET: B04786
            NIKKAJI: J247.900A
ATOM        13
            1   O2b O    24.6401  -23.0824
            2   P1b P    25.9897  -23.0824
            3   C1b C    23.4592  -22.4012
            4   O2b O    27.3519  -23.0824
            5   O1c O    25.9897  -21.7264
            6   O1c O    25.9836  -24.4445
            7   C1c C    24.1142  -20.4079
            8   C1b C    28.5266  -23.7634
            9   C1b C    23.4842  -19.0520
            10  O1a O    25.3351  -20.4079
            11  C1b C    29.7077  -23.0824
            12  O1a O    24.5887  -17.8810
            13  N1a N    30.8823  -23.7634
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12   11  13 1
///
ENTRY       C01234                      Compound
NAME        1-Aminocyclopropane-1-carboxylate;
            1-Aminocyclopropane-1-carboxylic acid
FORMULA     C4H7NO2
MASS        101.0477
REACTION    R00179 R00997 R07214
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00640  Propanoate metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01070  Biosynthesis of plant hormones
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.17.4       3.5.99.7        4.4.1.14
DBLINKS     CAS: 22059-21-8
            PubChem: 4455
            ChEBI: 18053
            KNApSAcK: C00007566
            PDB-CCD: 1AC
            3DMET: B00262
            NIKKAJI: J83.133F
ATOM        7
            1   C1z C    21.6337  -16.1657
            2   C6a C    22.5703  -15.6355
            3   C1x C    20.7172  -17.7760
            4   C1x C    22.5604  -17.7760
            5   N1a N    20.8014  -15.5811
            6   O6a O    23.4968  -16.1855
            7   O6a O    22.5052  -14.5603
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   4 1
///
ENTRY       C01235                      Compound
NAME        alpha-D-Galactosyl-(1->3)-1D-myo-inositol;
            O-alpha-D-Galactosyl-(1->3)-1D-myo-inositol;
            3-O-alpha-D-Galactosyl-1D-myo-inositol;
            1-alpha-D-Galactosyl-myo-inositol;
            Galactinol
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: G10488
REACTION    R01192 R01194 R02411 R03418
PATHWAY     ko00052  Galactose metabolism
ENZYME      2.4.1.67        2.4.1.82        2.4.1.123       3.2.1.22
DBLINKS     PubChem: 4456
            ChEBI: 17505
            KNApSAcK: C00001162
            3DMET: B01419
            NIKKAJI: J475.283J
ATOM        23
            1   C1y C    29.6797  -20.6791
            2   O2a O    27.6376  -19.1703
            3   C1y C    30.8135  -20.0277
            4   C1y C    29.6797  -22.0059
            5   C1y C    25.6654  -19.9605
            6   C1y C    31.9655  -20.6791
            7   O1a O    30.8135  -18.7830
            8   C1y C    30.8135  -22.6754
            9   O1a O    28.6713  -22.8420
            10  O2x O    24.5136  -19.3031
            11  C1y C    25.6654  -21.2872
            12  C1y C    31.9655  -22.0059
            13  O1a O    33.2392  -20.0216
            14  O1a O    30.8135  -23.9901
            15  C1y C    23.3798  -19.9605
            16  C1y C    24.5136  -21.9568
            17  O1a O    26.6739  -21.9376
            18  O1a O    33.1053  -22.6633
            19  C1y C    23.3798  -21.2872
            20  C1b C    22.2458  -19.3031
            21  O1a O    24.5136  -23.2653
            22  O1a O    22.2400  -21.9327
            23  O1a O    21.1061  -19.9605
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    8  14 1 #Up
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   12  18 1 #Down
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23    8  12 1
            24   16  19 1
///
ENTRY       C01236                      Compound
NAME        D-Glucono-1,5-lactone 6-phosphate;
            6-Phospho-D-glucono-1,5-lactone
FORMULA     C6H11O9P
MASS        258.0141
REACTION    R00835 R02035 R02736
PATHWAY     ko00030  Pentose phosphate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.49        3.1.1.31
DBLINKS     PubChem: 4457
            ChEBI: 16938
            3DMET: B01420
            NIKKAJI: J40.067J
ATOM        16
            1   P1b P    19.0823  -15.0892
            2   O2b O    20.4807  -15.0892
            3   O1c O    17.6902  -15.0892
            4   O1c O    19.0823  -13.6207
            5   O1c O    19.0823  -16.4813
            6   C1b C    21.6868  -14.3901
            7   C1y C    22.8992  -15.0892
            8   C1y C    22.8992  -16.5005
            9   O7x O    24.1053  -14.3901
            10  C1y C    24.1053  -17.2126
            11  O1a O    21.6868  -17.1935
            12  C7x C    25.3306  -15.0892
            13  C1y C    25.3306  -16.5005
            14  O1a O    24.1053  -18.7511
            15  O6a O    26.5367  -14.3901
            16  O1a O    26.5367  -17.1935
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 2
            15   13  16 1 #Down
            16   12  13 1
///
ENTRY       C01237                      Compound
NAME        Enoyl-[acyl-carrier protein]
DBLINKS     PubChem: 4458
///
ENTRY       C01239                      Compound
NAME        N-Acetyl-beta-D-glucosaminylamine
FORMULA     C8H16N2O5
MASS        220.1059
REACTION    R03421 R08707
ENZYME      3.5.1.26        3.5.1.52
DBLINKS     PubChem: 4460
            ChEBI: 15947
            NIKKAJI: J1.311.394G
ATOM        15
            1   C1y C    22.5508  -15.5221
            2   C1y C    21.3589  -16.2121
            3   C1y C    22.5508  -14.1609
            4   N1b N    23.9434  -16.8144
            5   C1y C    20.1734  -15.5221
            6   O1a O    21.3589  -17.6434
            7   O2x O    21.3589  -13.4773
            8   N1a N    23.8002  -13.4073
            9   C5a C    25.1102  -17.4981
            10  C1y C    20.1734  -14.1609
            11  O1a O    19.0066  -16.2121
            12  C1a C    25.1038  -18.9357
            13  O5a O    26.2321  -16.8270
            14  C1b C    19.0066  -13.4773
            15  O1a O    17.9654  -14.3617
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1
///
ENTRY       C01240                      Compound
NAME        2',3'-Cyclic nucleotide;
            Nucleoside 2',3'-cyclic phosphate
FORMULA     C5H8O6PR
REACTION    R03422 R03423
ENZYME      3.1.4.16        3.1.4.37
DBLINKS     PubChem: 4461
            ChEBI: 18271
ATOM        13
            1   C1y C    -0.2552    0.0966
            2   C1y C     0.5759    0.0966
            3   C1y C    -0.5069    0.8759
            4   O2x O    -0.5069   -0.6897
            5   O2x O     0.8310   -0.6862
            6   C1y C     0.8276    0.8448
            7   O2x O     0.1552    1.3483
            8   C1b C    -1.3000    1.1379
            9   P1b P     0.1655   -1.1724
            10  R   R     1.6172    1.0931
            11  O1a O    -1.9207    0.5828
            12  O1c O     0.7517   -1.7621
            13  O1c O    -0.4345   -1.7621
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     6  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13    5   9 1
            14    6   7 1
///
ENTRY       C01241                      Compound
NAME        Phosphatidyl-N-methylethanolamine
FORMULA     C8H14NO8PR2
REACTION    R02056 R03424
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.17        2.1.1.71
DBLINKS     PubChem: 4462
            ChEBI: 15958
            LIPIDMAPS: LMGP0201AA00
ATOM        20
            1   C1c C    -1.1897    0.5828
            2   C1b C    -0.4931    0.1793
            3   C1b C    -1.1897    1.3897
            4   O7a O    -1.8897    0.1793
            5   O2b O    -0.4931   -0.6276
            6   O7a O    -0.4931    1.7931
            7   C7a C    -1.8966   -0.6276
            8   P1b P     0.3414   -0.6310
            9   C7a C    -0.4931    2.6000
            10  O6a O    -1.1966   -1.0310
            11  R   R    -2.4690   -1.2000
            12  O2b O     1.1483   -0.6276
            13  O1c O     0.3690    0.1759
            14  O1c O     0.3414   -1.4414
            15  O6a O    -1.1897    3.0069
            16  R   R     0.2103    3.0069
            17  C1b C     1.5483   -1.3241
            18  C1b C     2.3448   -1.3345
            19  N1b N     2.7690   -2.0138
            20  C1a C     3.9276   -2.0517
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   12  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C01242                      Compound
NAME        S-Aminomethyldihydrolipoylprotein;
            [Protein]-S8-aminomethyldihydrolipoyllysine;
            H-Protein-S-aminomethyldihydrolipoyllysine
FORMULA     C9H19N2OS2R
COMMENT     The lipoyl-bearing H protein.
REACTION    R03425 R04125
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.4.2         2.1.2.10
DBLINKS     PubChem: 4463
            ChEBI: 16882
ATOM        15
            1   C1c C    27.1561  -17.2641
            2   C1b C    28.3485  -17.9655
            3   C1b C    25.9638  -17.9655
            4   S1a S    27.1561  -15.8613
            5   C1b C    29.5408  -17.2641
            6   C1b C    24.7714  -17.2641
            7   C1b C    30.8033  -17.9655
            8   S2a S    24.7714  -15.8613
            9   C1b C    31.9956  -17.2641
            10  C5a C    33.1880  -17.9655
            11  O5a O    33.1880  -19.3682
            12  N1b N    34.5206  -17.2641
            13  R   R    35.9233  -17.2641
            14  C1b C    23.5791  -15.1599
            15  N1a N    22.3868  -15.8613
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 2
            11   10  12 1
            12   12  13 1
            13    8  14 1
            14   14  15 1
///
ENTRY       C01243                      Compound
NAME        1D-myo-Inositol 1,3,4-trisphosphate;
            D-myo-Inositol 1,3,4-trisphosphate;
            Inositol 1,3,4-trisphosphate
FORMULA     C6H15O15P3
MASS        419.9624
REACTION    R03427 R03428 R03429 R03430
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
ENZYME      2.7.1.134       2.7.1.159       3.1.3.56        3.1.3.57
DBLINKS     PubChem: 4464
            ChEBI: 18228
            PDB-CCD: I3S
            3DMET: B01421
            NIKKAJI: J386.725K
ATOM        24
            1   P1b P    22.1071  -18.9903
            2   O2b O    22.1137  -17.6025
            3   O1c O    20.7065  -18.9839
            4   O1c O    23.5015  -18.9903
            5   O1c O    22.1071  -20.3909
            6   C1y C    22.1200  -16.2018
            7   C1y C    23.3472  -15.4886
            8   C1y C    20.9120  -15.4886
            9   C1y C    23.3472  -14.0751
            10  O2b O    24.5551  -16.1825
            11  C1y C    20.9120  -14.0751
            12  O1a O    19.6977  -16.1825
            13  C1y C    22.1200  -13.3747
            14  O1a O    24.5551  -13.2347
            15  P1b P    25.9495  -16.1825
            16  O2b O    19.6977  -13.3747
            17  O1a O    22.1137  -11.9805
            18  O1c O    27.3436  -16.1825
            19  O1c O    25.9429  -14.7818
            20  O1c O    25.9429  -17.5768
            21  P1b P    18.3034  -13.3683
            22  O1c O    16.9028  -13.3683
            23  O1c O    18.3034  -11.9740
            24  O1c O    18.2971  -14.7690
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   11  16 1 #Up
            16   13  17 1 #Down
            17   15  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   11  13 1
///
ENTRY       C01244                      Compound
NAME        3,5-Diiodo-4-hydroxyphenylpyruvate;
            3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate
FORMULA     C9H6I2O4
MASS        431.8355
REACTION    R03207 R03431
ENZYME      1.1.1.96        2.6.1.24
DBLINKS     PubChem: 4465
            ChEBI: 17131
            3DMET: B00263
            NIKKAJI: J62.842E
ATOM        15
            1   C8y C    21.5464  -15.4995
            2   C8x C    21.5464  -16.9002
            3   C8x C    20.3249  -14.8025
            4   C1b C    22.7489  -14.7960
            5   C8y C    20.3249  -17.6165
            6   C8y C    19.1225  -15.4995
            7   C5a C    23.9576  -15.4932
            8   C8y C    19.1225  -16.9002
            9   X   I    20.3249  -19.1444
            10  X   I    17.9137  -14.8025
            11  C6a C    25.1600  -14.7897
            12  O5a O    23.9576  -16.8811
            13  O1a O    17.9137  -17.5909
            14  O6a O    26.3624  -15.4867
            15  O6a O    25.1093  -13.5478
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 1
///
ENTRY       C01245                      Compound
NAME        D-myo-Inositol 1,4,5-trisphosphate;
            1D-myo-Inositol 1,4,5-trisphosphate;
            Inositol 1,4,5-trisphosphate;
            Ins(1,4,5)P3
FORMULA     C6H15O15P3
MASS        419.9624
REACTION    R03394 R03433 R03434 R03435 R05800
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko04010  MAPK signaling pathway
            ko04012  ErbB signaling pathway
            ko04020  Calcium signaling pathway
            ko04062  Chemokine signaling pathway
            ko04070  Phosphatidylinositol signaling system
            ko04114  Oocyte meiosis
            ko04270  Vascular smooth muscle contraction
            ko04370  VEGF signaling pathway
            ko04540  Gap junction
            ko04650  Natural killer cell mediated cytotoxicity
            ko04660  T cell receptor signaling pathway
            ko04662  B cell receptor signaling pathway
            ko04664  Fc epsilon RI signaling pathway
            ko04666  Fc gamma R-mediated phagocytosis
            ko04720  Long-term potentiation
            ko04722  Neurotrophin signaling pathway
            ko04730  Long-term depression
            ko04742  Taste transduction
            ko04745  Phototransduction - fly
            ko04912  GnRH signaling pathway
            ko04916  Melanogenesis
            ko04970  Salivary secretion
            ko04971  Gastric acid secretion
            ko04972  Pancreatic secretion
            ko05010  Alzheimer's disease
            ko05016  Huntington's disease
            ko05110  Vibrio cholerae infection
            ko05142  Chagas disease
            ko05146  Amoebiasis
            ko05200  Pathways in cancer
            ko05214  Glioma
            ko05223  Non-small cell lung cancer
ENZYME      2.7.1.127       2.7.1.151       3.1.3.56        3.1.3.62
            3.1.4.11
DBLINKS     CAS: 85166-31-0
            PubChem: 4466
            ChEBI: 16595
            KNApSAcK: C00007460
            PDB-CCD: I3P
            3DMET: B01422
            NIKKAJI: J260.291A
ATOM        24
            1   P1b P    25.6255  -13.5615
            2   O2b O    25.6194  -14.9145
            3   O1c O    24.3485  -13.5676
            4   O1c O    25.6194  -12.2145
            5   O1c O    26.9724  -13.5615
            6   C1y C    23.3148  -16.4331
            7   C1y C    23.3148  -17.7985
            8   C1y C    22.1294  -15.7627
            9   C1y C    22.1294  -18.4876
            10  O2b O    24.4179  -18.4752
            11  C1y C    20.9624  -16.4331
            12  O1a O    22.1294  -14.6197
            13  C1y C    20.9624  -17.7985
            14  O1a O    22.1294  -19.8406
            15  P1b P    25.7585  -18.4690
            16  O2b O    19.7955  -15.7627
            17  O1a O    19.7894  -18.4690
            18  O1c O    27.1118  -18.4690
            19  O1c O    25.7585  -17.1158
            20  O1c O    25.7585  -19.8158
            21  P1b P    18.4424  -15.7503
            22  O1c O    17.0955  -15.7503
            23  O1c O    18.3785  -14.3334
            24  O1c O    18.4361  -17.1034
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   11  16 1 #Up
            16   13  17 1 #Up
            17   15  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   11  13 1
///
ENTRY       C01246                      Compound
NAME        Dolichyl beta-D-glucosyl phosphate
FORMULA     C26H47O9P(C5H8)n
REMARK      Same as: G10618
REACTION    R01005 R01006
PATHWAY     ko00510  N-Glycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.4.1.117       3.1.4.48
DBLINKS     PubChem: 4467
            ChEBI: 15812
ATOM        41
            1   C1b C    34.7200  -16.7300
            2   C1b C    33.6700  -17.4300
            3   C2c C    32.4100  -16.7300
            4   C1a C    32.4100  -15.3300
            5   C1b C    31.2200  -18.8300
            6   C2b C    31.2200  -17.4300
            7   C1b C    30.1700  -19.4600
            8   C1c C    28.9100  -18.7600
            9   C1a C    28.9100  -17.3600
            10  C1b C    27.7200  -20.8600
            11  C1b C    27.7200  -19.4600
            12  O2b O    26.4600  -21.7000
            13  P1b P    24.9900  -21.7000
            14  O2b O    23.5200  -21.7000
            15  O1c O    24.9900  -20.2300
            16  O1c O    24.9900  -23.1700
            17  C1a C    48.4400  -17.4300
            18  C2c C    47.1800  -16.7300
            19  C2b C    45.9200  -17.4300
            20  C1a C    47.1800  -15.3300
            21  C1b C    44.6600  -16.7300
            22  C1b C    43.4700  -17.4300
            23  C2c C    42.2100  -16.7300
            24  C2b C    40.9500  -17.4300
            25  C1a C    42.2100  -15.3300
            26  C1b C    39.6900  -16.7300
            27  C1b C    38.5000  -17.4300
            28  C2c C    37.2400  -16.7300
            29  C2b C    35.9800  -17.4300
            30  C1a C    37.2400  -15.3300
            31  C1y C    22.3076  -22.4000
            32  O2x O    21.1121  -21.7096
            33  C1y C    19.8996  -22.4095
            34  C1y C    19.8994  -23.8095
            35  C1y C    21.0949  -24.4999
            36  C1y C    22.3074  -23.8000
            37  O1a O    18.6870  -24.5095
            38  O1a O    23.5198  -24.5000
            39  O1a O    21.0949  -25.8999
            40  C1b C    18.6872  -21.7095
            41  O1a O    18.6872  -20.3095
BOND        41
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   21  22 1
            17   22  23 1
            18   23  24 2
            19   23  25 1
            20   24  26 1
            21   19  21 1
            22   17  18 1
            23   18  19 2
            24   26  27 1
            25   27  28 1
            26   28  29 2
            27   28  30 1
            28   29   1 1
            29   18  20 1
            30   31  14 1 #Up
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   31  36 1
            37   34  37 1 #Down
            38   36  38 1 #Down
            39   35  39 1 #Up
            40   33  40 1 #Up
            41   40  41 1
BRACKET     1    30.9400  -19.9500   30.9400  -14.7000
            1    33.9500  -14.7000   33.9500  -19.9500
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C01247                      Compound
NAME        [Acetyl-CoA carboxylase] phosphate
FORMULA     C4H7N2O6PR2
REACTION    R03272 R03273
ENZYME      2.7.11.27       3.1.3.44
DBLINKS     PubChem: 4468
ATOM        15
            1   C1c C    26.3646  -22.0083
            2   C5a C    25.1482  -22.7127
            3   N1b N    26.3646  -20.6115
            4   C1b C    27.5695  -22.7127
            5   N1b N    23.9377  -22.0083
            6   O5a O    25.1482  -24.1153
            7   C5a C    25.1482  -19.9130
            8   O2b O    28.7802  -22.0083
            9   R   R    22.7271  -22.7127
            10  O5a O    25.1482  -18.5161
            11  R   R    23.9377  -20.6115
            12  P1b P    30.1803  -22.0083
            13  O1c O    30.1803  -23.4084
            14  O1c O    31.5803  -22.0083
            15  O1c O    30.1803  -20.6083
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 2
            13   12  14 1
            14   12  15 1
///
ENTRY       C01249                      Compound
NAME        7,8-Dihydro-7,8-dihydroxykynurenate
FORMULA     C10H9NO5
MASS        223.0481
REACTION    R03251 R03439 R03440 R03441
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.3.1.18        1.14.99.2
DBLINKS     PubChem: 4469
            ChEBI: 17109
            3DMET: B04787
            NIKKAJI: J2.732.000G
ATOM        16
            1   C8y C    21.7331  -16.8921
            2   C8y C    21.7331  -15.4561
            3   N5x N    22.9863  -17.6164
            4   C1y C    20.4866  -17.6164
            5   C8y C    22.9732  -14.7252
            6   C2x C    20.4866  -14.7449
            7   C8y C    24.2067  -16.8202
            8   C1y C    19.2596  -16.8921
            9   O1a O    20.4802  -19.0392
            10  C8x C    24.2328  -15.4497
            11  O1a O    22.9666  -13.5891
            12  C2x C    19.2596  -15.4561
            13  C6a C    24.9965  -17.3293
            14  O1a O    18.0961  -17.5269
            15  O6a O    24.9898  -18.7520
            16  O6a O    26.0133  -16.7579
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14   13  15 1
            15   13  16 2
            16    7  10 1
            17    8  12 1
///
ENTRY       C01250                      Compound
NAME        N-Acetyl-L-glutamate 5-semialdehyde;
            2-Acetamido-5-oxopentanoate
FORMULA     C7H11NO4
MASS        173.0688
REACTION    R02283 R03443
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.38        2.6.1.11
DBLINKS     PubChem: 4470
            ChEBI: 16319 29123
            3DMET: B00264
            NIKKAJI: J37.498I
ATOM        12
            1   C1c C    20.8851  -15.8225
            2   N1b N    19.6685  -16.5175
            3   C6a C    20.8851  -14.4195
            4   C1b C    22.0949  -16.5175
            5   C5a C    19.6685  -17.9205
            6   O6a O    22.0949  -13.7179
            7   O6a O    19.6685  -13.7179
            8   C1b C    23.3115  -15.8225
            9   C1a C    20.8151  -18.5521
            10  O5a O    18.4587  -18.6221
            11  C4a C    24.5213  -16.5175
            12  O4a O    25.6613  -15.8925
BOND        11
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    8  11 1
            11   11  12 2
///
ENTRY       C01251                      Compound
NAME        (R)-2-Hydroxybutane-1,2,4-tricarboxylate;
            Homocitrate;
            Homocitric acid;
            3-Hydroxy-3-carboxyadipic acid;
            (R)-2-Hydroxy-1,2,4-butanetricarboxylic acid
FORMULA     C7H10O7
MASS        206.0427
REACTION    R00271 R03444
PATHWAY     ko00300  Lysine biosynthesis
            ko00620  Pyruvate metabolism
            ko01100  Metabolic pathways
ENZYME      1.18.6.1 (C)    2.3.3.14
DBLINKS     PubChem: 4471
            ChEBI: 17852
            PDB-CCD: HCA
            3DMET: B01423
            NIKKAJI: J593.429J
ATOM        14
            1   C1d C    12.3826   -6.9706
            2   C1b C    11.6746   -7.3874
            3   C1b C    13.1044   -7.3874
            4   C6a C    12.9395   -6.3681
            5   O1a O    11.8361   -6.3012
            6   C1b C    10.9603   -6.9775
            7   C6a C    13.1044   -8.2141
            8   O6a O    13.7456   -6.5503
            9   O6a O    12.6945   -5.5759
            10  C6a C    10.2454   -7.3874
            11  O6a O    12.3895   -8.6240
            12  O6a O    13.8186   -8.6240
            13  O6a O     9.5346   -6.9740
            14  O6a O    10.2488   -8.2141
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 2
///
ENTRY       C01252                      Compound
NAME        4-(2-Aminophenyl)-2,4-dioxobutanoate
FORMULA     C10H9NO4
MASS        207.0532
REACTION    R01956 R01957 R03445
PATHWAY     ko00380  Tryptophan metabolism
            ko01100  Metabolic pathways
ENZYME      2.6.1.7         2.6.1.63
DBLINKS     PubChem: 4472
            ChEBI: 17442
            3DMET: B00265
            NIKKAJI: J1.771.656E
ATOM        15
            1   C8y C    20.3046  -16.2062
            2   C5a C    21.5237  -15.5060
            3   C8y C    20.3046  -17.6133
            4   C8x C    19.0792  -15.5060
            5   C1b C    22.7491  -16.2062
            6   O5a O    21.5237  -14.3725
            7   C8x C    19.0856  -18.3201
            8   N1a N    21.5237  -18.3135
            9   C8x C    17.8536  -16.1998
            10  C5a C    23.9552  -15.4930
            11  C8x C    17.8665  -17.6199
            12  C6a C    25.1936  -16.2062
            13  O5a O    23.9111  -14.3816
            14  O6a O    25.1870  -17.8299
            15  O6a O    26.3426  -15.5760
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11   10  12 1
            12   10  13 2
            13   12  14 1
            14   12  15 2
            15    9  11 1
///
ENTRY       C01253                      Compound
NAME        ADP-D-ribosyl-[dinitrogen reductase]
FORMULA     C22H34N10O15P2R2
COMMENT     Dinitrogen reductase(ec 1.18.6.1) is inactivated by ADP-ribosylation
            see [CPD:C03315]
REACTION    R03446 R03447
ENZYME      2.4.2.37        3.2.2.24
DBLINKS     PubChem: 4473
ATOM        51
            1   N4y N    41.0483  -20.7539
            2   C8y C    39.7947  -20.3622
            3   C1y C    40.7116  -22.9560
            4   C8x C    41.8085  -19.6805
            5   C8y C    39.7870  -19.0458
            6   N5x N    38.6428  -21.0360
            7   O2x O    39.6223  -22.1722
            8   C1y C    40.3119  -24.1940
            9   N5x N    41.0327  -18.6382
            10  C8y C    38.6272  -18.3798
            11  C8x C    37.4833  -20.3856
            12  C1y C    38.5645  -22.9324
            13  C1y C    38.9798  -24.1940
            14  O1a O    41.0954  -25.2595
            15  N5x N    37.4754  -19.0535
            16  N1a N    38.6272  -17.0711
            17  C1b C    37.3109  -22.5483
            18  O1a O    38.2197  -25.2595
            19  O2b O    36.2531  -22.5014
            20  P1b P    34.8349  -22.4935
            21  O2c O    33.0560  -22.5014
            22  O1c O    34.8349  -24.0372
            23  O1c O    34.8349  -21.0282
            24  P1b P    31.4106  -22.4935
            25  O2b O    29.9922  -22.5014
            26  O1c O    31.4106  -23.9588
            27  O1c O    31.4106  -21.0203
            28  C1b C    28.6131  -22.4858
            29  C1y C    27.3829  -22.9167
            30  O2x O    26.2860  -22.1878
            31  C1y C    27.0381  -24.2645
            32  C1y C    25.2282  -23.0185
            33  C1y C    25.6747  -24.2958
            34  O1a O    27.8217  -25.2361
            35  N1b N    23.9352  -22.2662
            36  O1a O    24.9302  -25.3302
            37  C2c C    22.6892  -21.5218
            38  N1b N    21.4198  -22.2271
            39  N2a N    22.7128  -20.0643
            40  C1b C    20.1661  -21.4904
            41  C1b C    18.8968  -22.1958
            42  C1b C    17.6508  -21.4513
            43  C1c C    16.3659  -22.1565
            44  C5a C    15.1827  -21.3807
            45  N1b N    16.4206  -23.6141
            46  N1b N    13.9130  -22.0938
            47  O5a O    15.2056  -19.9234
            48  R   R    12.5126  -22.0938
            49  C5a C    16.4206  -25.0145
            50  O5a O    15.2402  -25.6959
            51  R   R    17.6489  -25.7241
BOND        54
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   29  28 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1 #Up
            35   33  36 1 #Up
            36   35  37 1
            37   37  38 1
            38   37  39 2
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 1 #Down
            45   44  46 1
            46   44  47 2
            47    5   9 1
            48   11  15 1
            49   12  13 1
            50   32  33 1
            51   46  48 1
            52   45  49 1
            53   49  50 2
            54   49  51 1
///
ENTRY       C01255                      Compound
NAME        N-(6-Aminohexanoyl)-6-aminohexanoate
FORMULA     C12H24N2O3
MASS        244.1787
REACTION    R00059 R03448
ENZYME      3.5.1.46        3.5.2.12
DBLINKS     PubChem: 4475
            ChEBI: 16780 49255
            3DMET: B00266
            NIKKAJI: J796.788H
ATOM        17
            1   N1b N    21.8667  -16.5722
            2   C5a C    20.6788  -15.8871
            3   C1b C    23.5949  -15.8055
            4   C1b C    19.4975  -16.5722
            5   O5a O    20.6788  -14.6635
            6   C1b C    24.7764  -16.4906
            7   C1b C    18.3159  -15.8871
            8   C1b C    25.9642  -15.8055
            9   C1b C    17.1282  -16.5722
            10  C1b C    27.1457  -16.4906
            11  C1b C    15.9466  -15.8871
            12  C1b C    28.3273  -15.8055
            13  C1b C    14.7651  -16.5722
            14  C6a C    29.5150  -16.4906
            15  N1a N    13.5773  -15.8871
            16  O6a O    29.5150  -18.2042
            17  O6a O    30.6965  -15.8055
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
///
ENTRY       C01256                      Compound
NAME        [Pyruvate dehydrogenase (acetyl-transferring)]
FORMULA     C4H6N2O3R2
COMMENT     Pyruvate dehydrogenase(ec 1.2.4.1) is inactivated by phosphorylation
            see [CPD:C01293]
REACTION    R03449 R03450
ENZYME      2.7.11.2        3.1.3.43
DBLINKS     PubChem: 4476
ATOM        11
            1   C1c C    27.7646  -22.0083
            2   C5a C    26.5482  -22.7126
            3   N1b N    27.7646  -20.6115
            4   C1b C    28.9695  -22.7126
            5   N1b N    25.3376  -22.0083
            6   O5a O    26.5482  -24.1153
            7   C5a C    26.5482  -19.9130
            8   O1a O    30.1802  -22.0083
            9   R   R    24.1270  -22.7126
            10  O5a O    26.5482  -18.5161
            11  R   R    25.3376  -20.6115
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C01259                      Compound
NAME        3-Hydroxy-N6,N6,N6-trimethyl-L-lysine
FORMULA     C9H21N2O3
MASS        205.1552
REACTION    R03284 R03451
PATHWAY     ko00310  Lysine degradation
ENZYME      1.14.11.8       4.1.2.-
DBLINKS     PubChem: 4478
            ChEBI: 15786
            3DMET: B04788
            NIKKAJI: J2.732.026K
ATOM        14
            1   C1c C    -0.7414    0.0103
            2   C1b C    -0.0897   -0.3655
            3   C1c C    -1.3966   -0.3655
            4   O1a O    -0.7414    0.7621
            5   C1b C     0.5621    0.0103
            6   C6a C    -2.0448    0.0103
            7   N1a N    -1.3966   -1.1172
            8   C1b C     1.2138   -0.3655
            9   O6a O    -2.6966   -0.3655
            10  O6a O    -2.0448    0.7621
            11  N1d N     1.8690    0.0103 #+
            12  C1a C     2.8069   -0.5586
            13  C1a C     1.8724    1.0035
            14  C1a C     2.8345    0.5793
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 1
///
ENTRY       C01260                      Compound
NAME        P1,P4-Bis(5'-adenosyl) tetraphosphate;
            AppppA
FORMULA     C20H28N10O19P4
MASS        836.0483
REACTION    R00125 R00126 R00184 R01618
PATHWAY     ko00230  Purine metabolism
ENZYME      2.7.7.53        3.6.1.17        3.6.1.41
DBLINKS     PubChem: 4479
            ChEBI: 17422
            PDB-CCD: B4P
            3DMET: B01424
            NIKKAJI: J313.703A
ATOM        53
            1   N4y N    11.5675  -15.7637
            2   C8y C    12.9034  -15.3609
            3   C1y C    12.3536  -17.8154
            4   C8x C    10.8069  -14.6579
            5   C8y C    12.8841  -14.0379
            6   N5x N    14.0218  -16.0832
            7   O2x O    13.4722  -17.0612
            8   C1y C    12.7243  -19.1128
            9   N5x N    11.6185  -13.6097
            10  C8y C    14.0664  -13.3797
            11  C8x C    15.2106  -15.4442
            12  C1y C    14.5267  -17.8984
            13  C1y C    14.0729  -19.1512
            14  O1a O    11.8036  -20.4745
            15  N5x N    15.2297  -14.0828
            16  N1a N    14.0920  -12.1448
            17  C1b C    15.8241  -17.5342
            18  O1a O    14.9039  -20.3847
            19  O2b O    16.7829  -18.4737
            20  P1b P    18.1251  -18.4672
            21  O2c O    19.5248  -18.4672
            22  O1c O    18.1251  -17.1251
            23  O1c O    18.1439  -19.8094
            24  P1b P    20.8670  -18.4672
            25  O2c O    22.2091  -18.4672
            26  O1c O    20.8670  -17.1251
            27  O1c O    20.8670  -19.8094
            28  P1b P    23.5514  -18.4672
            29  O2c O    24.8935  -18.4672
            30  O1c O    23.5514  -17.1251
            31  O1c O    23.5514  -19.8094
            32  P1b P    26.2421  -18.4672
            33  O2b O    27.5908  -18.4737
            34  O1c O    26.2421  -17.1251
            35  O1c O    26.2421  -19.8094
            36  C1b C    28.5494  -17.5342
            37  C1y C    29.8469  -17.8984
            38  O2x O    30.9015  -17.0612
            39  C1y C    30.3008  -19.1512
            40  C1y C    32.0201  -17.8154
            41  C1y C    31.6429  -19.1128
            42  O1a O    29.4698  -20.3147
            43  N4y N    32.8062  -15.7637
            44  O1a O    32.6399  -20.2645
            45  C8y C    31.5150  -15.3546
            46  C8x C    33.5604  -14.6579
            47  C8y C    31.4894  -14.0379
            48  N5x N    30.3517  -16.0832
            49  N5x N    32.7550  -13.6097
            50  C8y C    30.3071  -13.3797
            51  C8x C    29.1631  -15.4442
            52  N5x N    29.1438  -14.0828
            53  N1a N    30.2815  -12.1448
BOND        58
            1     1   2 1
            2     3   1 1 #Down
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   13  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   37  36 1 #Up
            37   37  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1 #Down
            42   40  43 1 #Up
            43   41  44 1 #Down
            44   43  45 1
            45   43  46 1
            46   45  47 2
            47   45  48 1
            48   46  49 2
            49   47  50 1
            50   48  51 2
            51   50  52 2
            52   50  53 1
            53    5   9 1
            54   11  15 1
            55   12  13 1
            56   40  41 1
            57   47  49 1
            58   51  52 1
///
ENTRY       C01261                      Compound
NAME        P1,P4-Bis(5'-guanosyl) tetraphosphate;
            GppppG;
            Bis(5'-guanosyl) tetraphosphate
FORMULA     C20H28N10O21P4
MASS        868.0381
REACTION    R00012 R01232
PATHWAY     ko00230  Purine metabolism
ENZYME      2.7.7.45        3.6.1.17
DBLINKS     PubChem: 4480
            ChEBI: 15883
            3DMET: B01425
            NIKKAJI: J398.256D
ATOM        55
            1   N4y N    11.4158  -15.6448
            2   C8y C    12.7570  -15.2386
            3   C1y C    12.2023  -17.7147
            4   C8x C    10.6483  -14.5293
            5   C8y C    12.7699  -13.8200
            6   N5x N    13.8855  -15.9672
            7   O2x O    13.3372  -16.9538
            8   C1y C    12.5829  -19.0237
            9   N5x N    11.4609  -13.4718
            10  C8y C    13.9370  -13.2395
            11  C8y C    15.0848  -15.3224
            12  C1y C    14.3949  -17.7987
            13  C1y C    13.9370  -19.0624
            14  O1a O    11.5770  -20.2581
            15  N4x N    15.1106  -13.9488
            16  O5x O    13.9111  -12.1764
            17  N1a N    15.8586  -15.7672
            18  C1b C    15.7039  -17.4310
            19  O1a O    14.7818  -20.2369
            20  O2b O    16.6711  -18.3789
            21  P1b P    18.0252  -18.3724
            22  O2c O    19.4374  -18.3724
            23  O1c O    18.0252  -17.0183
            24  O1c O    17.9738  -19.7267
            25  P1b P    20.7917  -18.3724
            26  O2c O    22.1458  -18.3724
            27  O1c O    20.7917  -17.0183
            28  O1c O    20.7917  -19.7267
            29  P1b P    23.5064  -18.3724
            30  O2c O    24.8605  -18.3724
            31  O1c O    23.5064  -17.0183
            32  O1c O    23.5064  -19.7267
            33  P1b P    26.2148  -18.3724
            34  O2b O    27.5752  -18.3789
            35  O1c O    26.2148  -17.0183
            36  O1c O    26.2148  -19.7267
            37  C1b C    28.5490  -17.4310
            38  C1y C    29.8516  -17.7987
            39  O2x O    30.9155  -16.9538
            40  C1y C    30.3160  -19.0624
            41  C1y C    32.0440  -17.7147
            42  C1y C    31.7409  -19.0753
            43  O1a O    29.4711  -20.2369
            44  N4y N    32.8371  -15.6448
            45  O1a O    32.5084  -20.2655
            46  C8y C    31.5346  -15.2320
            47  C8x C    33.6046  -14.5293
            48  C8y C    31.5088  -13.9038
            49  N5x N    30.3610  -15.9672
            50  N5x N    32.7921  -13.4718
            51  C8y C    30.3160  -13.2395
            52  C8y C    29.1616  -15.3224
            53  N4x N    29.1423  -13.9488
            54  O5x O    30.3352  -12.1460
            55  N1a N    28.2874  -15.8853
BOND        60
            1     1   2 1
            2     3   1 1 #Down
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Down
            18   13  19 1 #Up
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36   34  37 1
            37   38  37 1 #Up
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 1
            42   40  43 1 #Down
            43   41  44 1 #Up
            44   42  45 1 #Down
            45   44  46 1
            46   44  47 1
            47   46  48 2
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   49  52 2
            52   51  53 1
            53   51  54 2
            54   52  55 1
            55    5   9 1
            56   11  15 1
            57   12  13 1
            58   41  42 1
            59   48  50 1
            60   52  53 1
///
ENTRY       C01262                      Compound
NAME        beta-Alanyl-N(pi)-methyl-L-histidine;
            Anserine
FORMULA     C10H16N4O3
MASS        240.1222
REACTION    R02144 R03286 R03288
PATHWAY     ko00340  Histidine metabolism
            ko00410  beta-Alanine metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.22        3.4.13.5        3.4.13.20       6.3.2.11
DBLINKS     CAS: 584-85-0
            PubChem: 4481
            ChEBI: 18323
            3DMET: B01426
            NIKKAJI: J28.566H
ATOM        17
            1   C8y C    25.4489  -16.2086
            2   C1b C    24.1544  -15.7895
            3   N4y N    26.5558  -15.4081
            4   C8x C    25.8741  -17.5093
            5   C1c C    22.9787  -16.4712
            6   C8x C    27.6501  -16.2148
            7   C1a C    26.5433  -13.8072
            8   N5x N    27.2374  -17.4968
            9   N1b N    21.3153  -15.8084
            10  C6a C    22.9787  -17.8344
            11  C5a C    20.1396  -16.4899
            12  O6a O    24.1544  -18.5161
            13  O6a O    21.7968  -18.5161
            14  C1b C    18.9577  -15.8084
            15  O5a O    20.1396  -17.8470
            16  C1b C    17.7820  -16.4899
            17  N1a N    16.6065  -15.8084
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 2
            15   14  16 1
            16   16  17 1
            17    6   8 2
///
ENTRY       C01263                      Compound
NAME        (6aS,11aS)-3,6a,9-Trihydroxypterocarpan;
            3,6,9-Trihydroxypterocarpan;
            (-)-Glycinol
FORMULA     C15H12O5
MASS        272.0685
REMARK
REACTION    R03452 R07271 R07272
PATHWAY     ko00943  Isoflavonoid biosynthesis
ENZYME      1.14.13.28      2.5.1.36
DBLINKS     CAS: 69393-95-9
            PubChem: 4482
            ChEBI: 15649
            KNApSAcK: C00002532
            3DMET: B01427
            NIKKAJI: J156.714D
ATOM        20
            1   C1y C     4.2664   -4.5247
            2   C1z C     4.9816   -4.1240
            3   C8y C     3.5539   -4.1171
            4   O2x O     4.4284   -5.3337
            5   C8y C     5.5900   -4.6806
            6   C1x C     4.9850   -3.2977
            7   O1a O     5.6803   -3.6225
            8   C8y C     3.5573   -3.2866
            9   C8x C     2.8448   -4.5247
            10  C8y C     5.2513   -5.4234
            11  C8x C     6.4094   -4.5971
            12  O2x O     4.2767   -2.8790
            13  C8x C     2.8448   -2.8755
            14  C8x C     2.1296   -4.1171
            15  C8x C     5.7320   -6.0980
            16  C8x C     6.8866   -5.2648
            17  C8y C     2.1296   -3.2866
            18  C8y C     6.5514   -6.0145
            19  O1a O     1.4137   -2.8755
            20  O1a O     7.0322   -6.6857
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20    5  10 2
            21    8  12 1
            22   14  17 1
            23   16  18 1
///
ENTRY       C01264                      Compound
NAME        2-Acetyl-1-alkyl-sn-glycero-3-phosphate
FORMULA     C5H10O7PR
REMARK
REACTION    R03454 R03455
PATHWAY     ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.105       3.1.3.59
DBLINKS     PubChem: 4483
            ChEBI: 17555
ATOM        14
            1   C1c C    25.9869  -21.2434
            2   C1b C    25.3405  -22.7006
            3   O7a O    27.3268  -21.2434
            4   C1b C    25.3281  -19.7120
            5   O2b O    26.4724  -23.8182
            6   C7a C    28.6501  -20.4343
            7   O2a O    26.4167  -18.7652
            8   P1b P    27.8061  -23.8182
            9   C1a C    29.8171  -21.1014
            10  O6a O    28.6439  -19.2325
            11  R   R    26.4167  -17.3471
            12  O1c O    29.1521  -23.8182
            13  O1c O    27.8369  -22.3918
            14  O1c O    27.8308  -25.3390
BOND        13
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
///
ENTRY       C01265                      Compound
NAME        3',4',5-Trihydroxy-3,7-dimethoxyflavone;
            3,7-Di-O-methylquercetin
FORMULA     C17H14O7
MASS        330.074
REMARK
REACTION    R03456 R05323
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.1.1.82        2.1.1.83
DBLINKS     CAS: 2068-02-2
            PubChem: 4484
            ChEBI: 18010
            KNApSAcK: C00004638
            3DMET: B00268
            NIKKAJI: J885K
ATOM        24
            1   C8y C    20.1268  -27.6750
            2   C8y C    20.8418  -27.2582
            3   C8y C    20.1165  -28.5052
            4   O2x O    19.3981  -27.2547
            5   C8x C    21.5560  -27.6681
            6   C8x C    20.8384  -26.4384
            7   C8y C    19.4050  -28.9289
            8   O2a O    20.8273  -28.9185
            9   C8y C    18.6728  -27.6784
            10  C8y C    22.2744  -27.2582
            11  C8x C    21.5457  -26.0181
            12  C8y C    18.6728  -28.5121
            13  O5x O    19.3976  -29.7067
            14  C8x C    17.9552  -27.2651
            15  C8y C    22.2675  -26.4239
            16  C8y C    17.9552  -28.9323
            17  C8y C    17.2367  -27.6784
            18  O1a O    22.9748  -26.0071
            19  C8x C    17.2367  -28.5121
            20  O2a O    16.5218  -27.2651
            21  C1a C    15.8110  -27.6784
            22  O1a O    17.9916  -29.7750
            23  O1a O    22.9896  -27.6695
            24  C1a C    20.8208  -29.7417
BOND        26
            1     1   3 2
            2     1   4 1
            3     2   5 1
            4     2   6 2
            5     3   7 1
            6     3   8 1
            7     4   9 1
            8     5  10 2
            9     6  11 1
            10    7  12 1
            11    7  13 2
            12    9  14 1
            13   10  15 1
            14   12  16 1
            15   14  17 2
            16   15  18 1
            17   16  19 2
            18   17  20 1
            19   20  21 1
            20    9  12 2
            21   11  15 2
            22   17  19 1
            23   16  22 1
            24   10  23 1
            25    1   2 1
            26    8  24 1
///
ENTRY       C01266                      Compound
NAME        3'-Deoxydihydrostreptomycin 6-phosphate
FORMULA     C21H42N7O14P
MASS        647.2527
DBLINKS     PubChem: 4485
            ChEBI: 28590
            NIKKAJI: J2.732.043K
ATOM        43
            1   C1y C    27.9948  -21.1639
            2   C1y C    28.4040  -19.9119
            3   C1y C    26.6823  -21.1639
            4   O2a O    29.6742  -22.2657
            5   O2a O    29.9392  -18.5514
            6   O2x O    27.3326  -19.1474
            7   C1y C    26.2852  -19.9119
            8   C1b C    25.3762  -21.8924
            9   C1y C    28.5906  -24.3424
            10  C1y C    29.9090  -16.9259
            11  C1a C    25.0390  -19.5025
            12  O1a O    24.2503  -21.2241
            13  C1y C    28.5906  -25.6667
            14  O2x O    27.4408  -23.6864
            15  C1y C    28.7772  -16.2578
            16  C1y C    31.0588  -16.2578
            17  C1y C    27.4408  -26.3350
            18  C1y C    26.3091  -24.3424
            19  C1y C    28.7772  -14.9335
            20  N1b N    26.9473  -17.0764
            21  C1y C    31.0588  -14.9335
            22  O1a O    32.1905  -16.9080
            23  C1y C    26.3091  -25.6667
            24  O1a O    27.4408  -27.6473
            25  C1b C    25.1775  -23.6864
            26  C1y C    29.9090  -14.2772
            27  O1a O    27.8609  -14.2008
            28  C2c C    25.8155  -16.4203
            29  O2b O    32.1905  -14.2713
            30  O1a O    25.1713  -26.3170
            31  O1a O    24.0396  -24.3424
            32  N1b N    29.9030  -12.9649
            33  N1a N    24.6778  -17.0704
            34  N2a N    25.8215  -15.1081
            35  C2c C    28.7713  -12.3148
            36  N2a N    28.7652  -11.0085
            37  N1a N    27.6395  -12.9709
            38  N1b N    29.7977  -26.3613
            39  C1a C    31.0070  -25.6606
            40  P1b P    33.5905  -14.2713
            41  O1c O    34.9905  -14.2713
            42  O1c O    33.5905  -15.6713
            43  O1c O    33.5905  -12.8713
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9    10   5 1 #Down
            10    7  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 1
            28   21  29 1 #Down
            29   23  30 1 #Up
            30   25  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 2
            34   32  35 1
            35   35  36 2
            36   35  37 1
            37    6   7 1
            38   18  23 1
            39   21  26 1
            40   13  38 1 #Up
            41   38  39 1
            42   29  40 1
            43   40  41 1
            44   40  42 1
            45   40  43 2
///
ENTRY       C01267                      Compound
NAME        3-(Imidazol-4-yl)-2-oxopropyl phosphate;
            Imidazole-acetol phosphate
FORMULA     C6H9N2O5P
MASS        220.0249
REACTION    R03243 R03457
PATHWAY     ko00340  Histidine metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.6.1.9         4.2.1.19
DBLINKS     PubChem: 4486
            ChEBI: 16426
            KNApSAcK: C00007308
            3DMET: B00269
            NIKKAJI: J670.555C
ATOM        14
            1   C8y C     9.4773   -7.1301
            2   C1b C     8.7780   -6.7307
            3   C8x C     9.4773   -7.8638
            4   N5x N    10.7559   -7.1301
            5   C5a C     8.0753   -7.1301
            6   N4x N    10.1111   -8.2328
            7   C8x C    10.7559   -7.8638
            8   C1b C     7.3794   -6.7307
            9   O2b O     6.6725   -7.1301
            10  O5a O     8.0735   -7.9509
            11  P1b P     5.8500   -7.1292
            12  O1c O     5.8458   -6.3083
            13  O1c O     5.0292   -7.1292
            14  O1c O     5.8458   -7.9500
BOND        14
            1     3   6 1
            2     4   7 2
            3     5   8 1
            4     8   9 1
            5     6   7 1
            6     5  10 2
            7     1   2 1
            8     9  11 1
            9     1   3 2
            10   11  12 1
            11    1   4 1
            12   11  13 1
            13    2   5 1
            14   11  14 2
///
ENTRY       C01268                      Compound
NAME        5-Amino-6-(5'-phosphoribosylamino)uracil;
            5-Amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate;
            5-Amino-6-(5-phosphoribosylamino)uracil
FORMULA     C9H15N4O9P
MASS        354.0577
REACTION    R03458 R03459
PATHWAY     ko00740  Riboflavin metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.193       3.5.4.26
DBLINKS     PubChem: 4487
            ChEBI: 18337
            KNApSAcK: C00019665
            3DMET: B01428
            NIKKAJI: J1.722.459J
ATOM        23
            1   P1b P    28.3497  -24.5578
            2   O2b O    29.7351  -24.5578
            3   O1c O    26.9706  -24.5578
            4   O1c O    28.3497  -23.1787
            5   O1c O    28.3497  -25.9432
            6   C1b C    30.9787  -24.5641
            7   C1y C    32.5717  -25.4221
            8   C1y C    32.9911  -26.7441
            9   O2x O    33.6840  -24.6149
            10  C1y C    34.3830  -26.7441
            11  O1a O    32.1776  -27.8561
            12  C1y C    34.8088  -25.4221
            13  O1a O    35.1964  -27.8625
            14  N1b N    36.2663  -24.4656
            15  C8y C    37.4675  -23.7793
            16  C8y C    37.4675  -22.3811
            17  N4x N    38.6622  -24.5557
            18  C8y C    38.6622  -21.6884
            19  N1a N    36.3372  -21.7593
            20  C8y C    39.8761  -23.7793
            21  N4x N    39.8761  -22.3811
            22  O5x O    38.6558  -20.5930
            23  O5x O    41.0709  -24.4656
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   20  23 2
            23   10  12 1
            24   20  21 1
///
ENTRY       C01269                      Compound
NAME        5-O-(1-Carboxyvinyl)-3-phosphoshikimate;
            O5-(1-Carboxyvinyl)-3-phosphoshikimate
FORMULA     C10H13O10P
MASS        324.0246
REACTION    R01714 R03460
PATHWAY     ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.19        4.2.3.5
DBLINKS     PubChem: 4488
            ChEBI: 16257
            KNApSAcK: C00007627
            PDB-CCD: EPS
            3DMET: B01429
            NIKKAJI: J630.842B
ATOM        21
            1   P1b P    17.9920  -17.8914
            2   O2b O    19.3915  -17.8914
            3   O1c O    16.6051  -17.8979
            4   O1c O    17.9920  -16.4982
            5   O1c O    17.9920  -19.2909
            6   C1y C    20.5349  -17.2044
            7   C1y C    21.7482  -17.9171
            8   C2x C    20.5349  -15.7920
            9   C1y C    22.9746  -17.2044
            10  O1a O    21.7419  -19.3103
            11  C2y C    21.7482  -15.0923
            12  O2a O    24.2451  -17.9042
            13  C1x C    22.9746  -15.7920
            14  C6a C    21.7419  -13.6991
            15  C2c C    25.4584  -17.2044
            16  O6a O    22.9552  -13.0693
            17  O6a O    20.5285  -13.0758
            18  C6a C    26.6654  -17.9042
            19  C2a C    25.4584  -16.0149
            20  O6a O    27.8788  -17.2044
            21  O6a O    26.6654  -19.2974
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 2
            11    9  12 1 #Up
            12    9  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   15  19 2
            19   18  20 1
            20   18  21 2
            21   11  13 1
///
ENTRY       C01270                      Compound
NAME        3-Hydroxy-2-methylpyridine-5-carboxylate
FORMULA     C7H7NO3
MASS        153.0426
REACTION    R03385 R03386 R03461
PATHWAY     ko00750  Vitamin B6 metabolism
ENZYME      1.14.12.4       4.1.1.51
DBLINKS     PubChem: 4489
            ChEBI: 15821
            PDB-CCD: 3HM
            3DMET: B00270
            NIKKAJI: J831.772K
ATOM        11
            1   C8y C    22.7306  -16.1938
            2   C8x C    21.5068  -15.4953
            3   C8x C    22.7306  -17.5968
            4   C6a C    23.9352  -15.4890
            5   C8y C    20.2959  -16.1938
            6   N5x N    21.5068  -18.3146
            7   O6a O    25.1399  -16.1873
            8   O6a O    23.9224  -14.2385
            9   C8y C    20.2959  -17.5968
            10  O1a O    19.0913  -15.4953
            11  C1a C    19.0913  -18.2890
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    9  11 1
            11    6   9 2
///
ENTRY       C01271                      Compound
NAME        (3R)-3-Hydroxyacyl-[acyl-carrier protein];
            (R)-3-Hydroxyacyl-[acyl-carrier protein]
FORMULA     C3H4O2SR2
REACTION    R02766 R02767
ENZYME      1.1.1.100       1.1.1.212
DBLINKS     PubChem: 4490
ATOM        8
            1   C1c C     3.6987  -12.3329
            2   C1b C     4.4167  -12.7440
            3   O1a O     3.6987  -11.5012
            4   R   R     2.9807  -12.7440
            5   C5a C     5.1346  -12.3329
            6   O5a O     5.1346  -11.5012
            7   S2a S     5.8484  -12.7440
            8   R   R     6.6750  -12.7417
BOND        7
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     5   6 2
            6     5   7 1
            7     7   8 1
///
ENTRY       C01272                      Compound
NAME        1D-myo-Inositol 1,3,4,5-tetrakisphosphate;
            D-myo-Inositol 1,3,4,5-tetrakisphosphate;
            Inositol 1,3,4,5-tetrakisphosphate
FORMULA     C6H16O18P4
MASS        499.9287
REACTION    R03428 R03430 R03433 R03434
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
ENZYME      2.7.1.127       2.7.1.134       2.7.1.159       3.1.3.56
            3.1.3.62
DBLINKS     PubChem: 4491
            ChEBI: 16783
            PDB-CCD: 4IP
            3DMET: B01430
            NIKKAJI: J292.127H
ATOM        28
            1   P1b P    25.7920  -17.0616
            2   O2b O    24.4444  -17.0616
            3   O1c O    27.1521  -17.0616
            4   O1c O    25.7920  -15.7015
            5   O1c O    25.7920  -18.4156
            6   C1y C    23.3352  -16.3878
            7   C1y C    23.3352  -15.0152
            8   C1y C    22.1497  -17.0804
            9   C1y C    22.1497  -14.3350
            10  O2b O    25.6513  -13.6246
            11  C1y C    20.9705  -16.3878
            12  O2b O    22.1433  -18.5105
            13  C1y C    20.9705  -15.0152
            14  O1a O    22.0733  -13.1911
            15  P1b P    25.5875  -12.2706
            16  O1a O    19.7911  -17.0616
            17  P1b P    22.1497  -19.8645
            18  O2b O    19.7975  -14.4050
            19  O1c O    24.3035  -12.2768
            20  O1c O    25.6513  -10.8405
            21  O1c O    26.9415  -12.2706
            22  O1c O    20.7957  -19.8706
            23  O1c O    23.4336  -19.8645
            24  O1c O    22.1433  -21.2246
            25  P1b P    18.4374  -14.3989
            26  O1c O    17.0834  -14.3989
            27  O1c O    18.4435  -13.0449
            28  O1c O    18.4374  -15.7590
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   15  21 2
            21   17  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   11  13 1
///
ENTRY       C01273                      Compound
NAME        2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate;
            2,6-Dioxo-6-phenylhexa-3-enoate
FORMULA     C12H10O4
MASS        218.0579
REACTION    R02606 R03462 R03463
PATHWAY     ko00621  Biphenyl degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.40        1.13.11.39      3.7.1.8
DBLINKS     PubChem: 4492
            ChEBI: 17820
            3DMET: B00271
            NIKKAJI: J922.501C
ATOM        16
            1   C8y C    27.0841  -17.2959
            2   C5a C    28.3967  -16.7183
            3   C8x C    25.8939  -16.5491
            4   C8x C    27.0841  -18.6843
            5   C2b C    28.3908  -15.2424
            6   O5a O    29.5110  -17.4009
            7   C8x C    24.6456  -17.1791
            8   C8x C    25.7774  -19.3494
            9   C2b C    29.6275  -14.6007
            10  C8x C    24.6631  -18.5909
            11  C2b C    30.8060  -15.3532
            12  C2c C    30.8117  -16.7474
            13  C6a C    31.9202  -17.5001
            14  O1a O    32.0894  -15.8899
            15  O6a O    31.9261  -18.8943
            16  O6a O    33.1569  -16.8584
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    9  11 1
            11   11  12 2
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16    8  10 2
///
ENTRY       C01274                      Compound
NAME        5-Formyl-5,6,7,8-tetrahydromethanopterin;
            5-Formyl-H4MPT
FORMULA     C31H45N6O17P
MASS        804.2579
REACTION    R03390 R03464
PATHWAY     ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.101       3.5.4.27
DBLINKS     CAS: 99451-79-3
            PubChem: 4493
            ChEBI: 17114
            PDB-CCD: H4Z
            3DMET: B01431
            NIKKAJI: J1.629.926J
ATOM        55
            1   C8y C     7.1043   -6.9533
            2   C8y C     7.1043   -6.1197
            3   N1x N     7.8280   -7.3659
            4   N5x N     6.3806   -7.3736
            5   N1y N     7.8246   -5.6953
            6   C8y C     6.3806   -5.7064
            7   C1y C     8.5600   -6.9568
            8   C8y C     5.6714   -6.9533
            9   C1y C     8.5525   -6.1121
            10  C4a C     7.8211   -4.8685
            11  N4x N     5.6714   -6.1197
            12  O5x O     6.3806   -4.8796
            13  C1a C     9.2727   -7.3625
            14  N1a N     4.9663   -7.3591
            15  C1c C     9.2616   -5.6987
            16  N1b N     9.9784   -6.1086
            17  C1a C     9.2803   -4.8941
            18  C8y C    10.6842   -5.6918
            19  C8x C    10.6842   -4.8540
            20  C8x C    11.3969   -6.1086
            21  C8x C    11.3969   -4.4448
            22  C8x C    12.1171   -5.6918
            23  C8y C    12.1171   -4.8540
            24  C1b C    12.8263   -4.4448
            25  C1c C    13.5473   -4.8505
            26  C1c C    14.2565   -4.4372
            27  O1a O    13.5473   -5.6732
            28  C1c C    14.9733   -4.8505
            29  O1a O    14.2565   -3.6147
            30  C1b C    15.6824   -4.4337
            31  O1a O    14.9733   -5.6697
            32  O2a O    16.3951   -4.8430
            33  C1y C    17.1776   -4.5872
            34  O2x O    17.8467   -5.0697
            35  C1y C    17.4375   -3.8047
            36  C1y C    18.5089   -4.5948
            37  C1y C    18.2600   -3.8047
            38  O1a O    16.9509   -3.1357
            39  C1b C    19.2914   -4.8505
            40  O1a O    18.7501   -3.1391
            41  O2b O    19.4517   -5.6586
            42  P1b P    20.2742   -5.6586
            43  O2b O    21.1010   -5.6586
            44  O1c O    20.2708   -4.8319
            45  O1c O    20.2708   -6.4777
            46  C1c C    21.8835   -5.9185
            47  C1b C    22.0480   -6.7266
            48  C6a C    22.4980   -5.3738
            49  C1b C    21.4376   -7.2712
            50  O6a O    23.2805   -5.6331
            51  O6a O    22.3335   -4.5693
            52  C6a C    21.6022   -8.0793
            53  O6a O    20.9842   -8.6240
            54  O6a O    22.3846   -8.3350
            55  O4a O     7.1049   -4.4590
BOND        58
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 2
            7     5   9 1
            8     5  10 1
            9     6  11 1
            10    6  12 2
            11    7  13 1 #Down
            12    8  14 1
            13    9  15 1
            14   15  16 1
            15   15  17 1 #Up
            16   16  18 1
            17   18  19 1
            18   18  20 2
            19   19  21 2
            20   20  22 1
            21   21  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   25  27 1 #Up
            26   26  28 1
            27   26  29 1 #Down
            28   28  30 1
            29   28  31 1 #Up
            30   30  32 1
            31   33  32 1 #Down
            32   33  34 1
            33   33  35 1
            34   34  36 1
            35   35  37 1
            36   35  38 1 #Down
            37   36  39 1 #Up
            38   37  40 1 #Down
            39   39  41 1
            40   41  42 1
            41   42  43 1
            42   42  44 1
            43   42  45 2
            44   43  46 1
            45   46  47 1
            46   46  48 1 #Down
            47   47  49 1
            48   48  50 1
            49   48  51 2
            50   49  52 1
            51   52  53 1
            52   52  54 2
            53    7   9 1
            54    8  11 1
            55   22  23 2
            56   36  37 1
            57    1   2 2
            58   10  55 2
///
ENTRY       C01275                      Compound
NAME        (3E)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate;
            trans-2'-Carboxybenzalpyruvate
FORMULA     C11H8O5
MASS        220.0372
REACTION    R03465 R03466
ENZYME      1.13.11.38      4.1.2.34
DBLINKS     PubChem: 4494
            ChEBI: 15612
            3DMET: B00272
            NIKKAJI: J1.918.454D
ATOM        16
            1   C8y C    20.3216  -16.8311
            2   C8y C    20.3216  -15.4286
            3   C2b C    21.5312  -17.5325
            4   C8x C    19.1185  -17.5260
            5   C8x C    19.1120  -14.7209
            6   C6a C    21.5375  -14.7337
            7   C2b C    22.7472  -16.8311
            8   C8x C    17.9025  -16.8377
            9   C8x C    17.9025  -15.4349
            10  O6a O    22.7408  -15.4415
            11  O6a O    21.5312  -13.4075
            12  C5a C    23.9631  -17.5388
            13  C6a C    25.1793  -16.8377
            14  O5a O    23.9631  -19.0114
            15  O6a O    26.3887  -17.5388
            16  O6a O    25.1793  -15.5815
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16    8   9 2
///
ENTRY       C01277                      Compound
NAME        1-Phosphatidyl-1D-myo-inositol 4-phosphate;
            Phosphatidylinositol 4-phosphate;
            1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4'-phosphate)
FORMULA     C11H18O16P2R2
REMARK
REACTION    R03361 R03469 R04404 R05795 R06875
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
ENZYME      2.7.1.67        2.7.1.68        2.7.1.154       3.1.3.36
            3.1.3.64
DBLINKS     PubChem: 4496
            ChEBI: 17526
ATOM        31
            1   C1y C    28.5408  -23.0463
            2   C1y C    29.7292  -22.3529
            3   C1y C    28.5408  -24.4559
            4   O2b O    27.3407  -22.3529
            5   C1y C    30.9525  -23.0463
            6   O1a O    29.7292  -20.9664
            7   C1y C    29.7292  -25.1609
            8   O1a O    27.3290  -25.1376
            9   P1b P    25.9891  -22.3762
            10  C1y C    30.9525  -24.4559
            11  O1a O    32.1527  -22.3472
            12  O1a O    29.7292  -26.5415
            13  O2b O    24.2123  -22.3646
            14  O1c O    26.0067  -20.9140
            15  O1c O    26.0067  -23.6871
            16  O2b O    32.1584  -25.1434
            17  C1b C    24.2123  -20.9840
            18  P1b P    33.5333  -25.1376
            19  C1c C    23.0064  -20.2906
            20  O1c O    34.9257  -25.1376
            21  O1c O    33.5333  -23.7511
            22  O1c O    33.5333  -26.5241
            23  C1b C    23.0064  -18.9100
            24  O7a O    21.8064  -20.9840
            25  O7a O    24.2123  -18.2109
            26  C7a C    20.6062  -20.2906
            27  C7a C    24.2123  -16.8244
            28  O6a O    20.6062  -18.9100
            29  R   R    19.4062  -20.9840
            30  O6a O    23.0064  -16.1370
            31  R   R    25.4123  -16.1370
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   19  24 1 #Down
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 2
            28   26  29 1
            29   27  30 2
            30   27  31 1
            31    7  10 1
///
ENTRY       C01278                      Compound
NAME        2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate;
            5-Carboxy-2,5-dihydro-2-oxofuran-5-acetate;
            4-Carboxymuconolactone;
            gamma-Carboxymuconolactone
FORMULA     C7H6O6
MASS        186.0164
REACTION    R03307 R03470
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko01100  Metabolic pathways
ENZYME      4.1.1.44        5.5.1.2
DBLINKS     PubChem: 4497
            ChEBI: 16993
            NIKKAJI: J1.705.604B
ATOM        13
            1   C1z C    21.5525  -16.0908
            2   C1b C    20.4108  -16.8734
            3   O7x O    22.6749  -15.2763
            4   C6a C    20.8661  -14.6926
            5   C2x C    21.9758  -17.4249
            6   C6a C    20.4043  -18.2652
            7   C7x C    23.8102  -16.0908
            8   O6a O    21.5077  -13.4547
            9   O6a O    19.5769  -14.6926
            10  C2x C    23.3804  -17.4249
            11  O6a O    19.1857  -18.9514
            12  O6a O    21.6102  -18.9708
            13  O6a O    25.0680  -15.6546
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    7  13 2
            13    7  10 1
///
ENTRY       C01279                      Compound
NAME        4-Amino-5-hydroxymethyl-2-methylpyrimidine;
            Toxopyrimidine;
            4-Amino-2-methyl-5-pyrimidinemethanol
FORMULA     C6H9N3O
MASS        139.0746
REACTION    R02133 R03471 R03472
PATHWAY     ko00730  Thiamine metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.1.49        3.5.99.2
DBLINKS     CAS: 73-67-6
            PubChem: 4498
            ChEBI: 16892
            KNApSAcK: C00007494
            PDB-CCD: HMH
            3DMET: B00273
            NIKKAJI: J544.797F
ATOM        10
            1   C8y C    21.5547  -16.1723
            2   C8y C    22.7586  -16.8830
            3   C8x C    21.5547  -14.7634
            4   C1b C    20.3445  -16.8638
            5   N5x N    23.9816  -16.1723
            6   N1a N    22.7523  -18.3489
            7   N5x N    22.7586  -14.0718
            8   O1a O    19.1406  -16.1595
            9   C8y C    23.9816  -14.7634
            10  C1a C    25.1855  -14.0655
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     9  10 1
            10    7   9 2
///
ENTRY       C01280                      Compound
NAME        Dihydrostreptomycin 3'alpha,6-bisphosphate
FORMULA     C21H43N7O18P2
MASS        743.214
REACTION    R03395
ENZYME      2.7.1.88
DBLINKS     PubChem: 4499
            ChEBI: 17751
            NIKKAJI: J2.732.098H
ATOM        48
            1   C1y C    28.8419  -21.4663
            2   C1y C    29.2502  -20.2172
            3   C1z C    27.5323  -21.4663
            4   O2a O    30.5175  -22.5657
            5   O2a O    30.7819  -18.8597
            6   O2x O    28.1812  -19.4544
            7   C1y C    27.1361  -20.2172
            8   C1b C    26.2292  -22.1932
            9   C1y C    29.4364  -24.6377
            10  C1y C    30.7518  -17.2379
            11  C1a C    25.8927  -19.8087
            12  O2b O    25.1058  -21.5264
            13  C1y C    29.4364  -25.9590
            14  O2x O    28.2891  -23.9832
            15  C1y C    29.6225  -16.5713
            16  C1y C    31.8990  -16.5713
            17  C1y C    28.2891  -26.6258
            18  C1y C    27.1600  -24.6377
            19  C1y C    29.6225  -15.2499
            20  N1b N    27.7968  -17.3880
            21  C1y C    31.8990  -15.2499
            22  O1a O    33.0282  -17.2200
            23  C1y C    27.1600  -25.9590
            24  O1a O    28.2891  -27.9352
            25  C1b C    26.0309  -23.9832
            26  C1y C    30.7518  -14.5951
            27  O1a O    28.7083  -14.5189
            28  C2c C    26.6675  -16.7334
            29  O2b O    33.0282  -14.5892
            30  O1a O    26.0247  -26.6079
            31  O1a O    24.8956  -24.6377
            32  N1b N    30.7458  -13.2858
            33  N1a N    25.5324  -17.3820
            34  N2a N    26.6735  -15.4242
            35  C2c C    29.6167  -12.6371
            36  N2a N    29.6106  -11.3338
            37  N1a N    28.4874  -13.2918
            38  N1b N    30.6407  -26.6521
            39  C1a C    31.8473  -25.9529
            40  P1b P    34.4250  -14.5892
            41  O1c O    35.8219  -14.5892
            42  O1c O    34.4250  -15.9861
            43  O1c O    34.4250  -13.1924
            44  P1b P    23.7058  -21.5264
            45  O1c O    23.7058  -20.1264
            46  O1c O    22.3058  -21.5264
            47  O1c O    23.7058  -22.9264
            48  O1a O    27.5323  -22.8663
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9    10   5 1 #Down
            10    7  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 1
            28   21  29 1 #Down
            29   23  30 1 #Up
            30   25  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 2
            34   32  35 1
            35   35  36 2
            36   35  37 1
            37    6   7 1
            38   18  23 1
            39   21  26 1
            40   13  38 1 #Up
            41   38  39 1
            42   29  40 1
            43   40  41 1
            44   40  42 1
            45   40  43 2
            46   12  44 1
            47   44  45 2
            48   44  46 1
            49   44  47 1
            50    3  48 1
///
ENTRY       C01281                      Compound
NAME        [L-Glutamate:ammonia ligase (ADP-forming)]
FORMULA     C10H10N2O3R2
COMMENT     L-Glutamate:ammonia ligase(ec 6.3.1.2) is inactivated by adenylation
            see [CPD: C01299]
REACTION    R03473 R03474
ENZYME      2.7.7.42        3.1.4.15
DBLINKS     PubChem: 4500
ATOM        17
            1   O1a O    29.6135  -21.3782
            2   C8y C    28.4019  -20.6792
            3   C8x C    27.1961  -21.3782
            4   C8x C    28.4019  -19.2813
            5   C8x C    25.9788  -20.6792
            6   C8x C    27.1961  -18.5764
            7   C8y C    25.9788  -19.2813
            8   C1b C    24.7615  -18.5823
            9   C1c C    23.5498  -19.2813
            10  C5a C    22.3324  -18.5823
            11  N1b N    23.5498  -20.6792
            12  N1b N    21.1209  -19.2813
            13  O5a O    22.3324  -17.1843
            14  R   R    19.9085  -18.5813
            15  C5a C    22.3374  -21.3792
            16  O5a O    21.1249  -20.6792
            17  R   R    22.3374  -22.7792
BOND        17
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 1 #Down
            11   10  12 1
            12   10  13 2
            13    6   7 1
            14   12  14 1
            15   11  15 1
            16   15  16 2
            17   15  17 1
///
ENTRY       C01282                      Compound
NAME        1-Acyl-2-oleoyl-sn-glycero-3-phosphocholine
FORMULA     C27H52NO8PR
REMARK
REACTION    R03475 R03476
ENZYME      1.3.1.35        1.14.13.26
DBLINKS     PubChem: 4501
            ChEBI: 17848
ATOM        38
            1   C1c C     1.8276    0.1931
            2   C1b C     1.8207   -0.3862
            3   O7a O     1.2724    0.1966
            4   C1b C     1.8276    0.7724
            5   O2b O     2.3000   -0.7483
            6   C7a C     0.8103    0.4655
            7   O7a O     2.2793    1.0724
            8   P1b P     2.8345   -0.7483
            9   C1b C     0.3448    0.1966
            10  O6a O     0.8172    1.0103
            11  C7a C     2.2793    1.6103
            12  O2b O     3.3690   -0.7483
            13  O1c O     2.8448   -0.1793
            14  O1c O     2.8414   -1.4690
            15  C1b C    -0.1172    0.4621
            16  O6a O     1.8138    1.8793
            17  R   R     2.7448    1.8793
            18  C1b C     3.6414   -1.2138
            19  C1b C    -0.5828    0.1931
            20  C1b C     4.1759   -1.2138
            21  C1b C    -1.0483    0.4621
            22  N1d N     4.4414   -1.6793 #+
            23  C1b C    -1.5103    0.1931
            24  C1a C     5.1276   -1.6724
            25  C1a C     3.9931   -2.3138
            26  C1a C     4.8069   -2.3138
            27  C1b C    -1.9759    0.4586
            28  C1b C    -2.4379    0.1897
            29  C2b C    -2.9035    0.4552
            30  C2b C    -3.4414    0.4517
            31  C1b C    -3.9000    0.1862
            32  C1b C    -4.3655    0.4517
            33  C1b C    -4.8276    0.1862
            34  C1b C    -5.2931    0.4517
            35  C1b C    -5.7621    0.1862
            36  C1b C    -6.2138    0.4517
            37  C1b C    -6.6828    0.1862
            38  C1a C    -7.1483    0.4517
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1
            26   23  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
///
ENTRY       C01283                      Compound
NAME        1-Amino-1-deoxy-scyllo-inositol 4-phosphate;
            scyllo-Inosamine 4-phosphate
FORMULA     C6H14NO8P
MASS        259.0457
REACTION    R03384 R03477
PATHWAY     ko00521  Streptomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.4.2         2.7.1.65
DBLINKS     PubChem: 4502
            ChEBI: 17928
            3DMET: B01432
            NIKKAJI: J995.833I
ATOM        16
            1   P1b P     1.5690   -0.5552
            2   O2b O     0.7207   -0.5586
            3   O1c O     2.3172   -0.5552
            4   O1c O     1.5655    0.1966
            5   O1c O     1.5690   -1.4207
            6   C1y C     0.0690   -0.1828
            7   C1y C     0.0690    0.5759
            8   C1y C    -0.5862   -0.5655
            9   C1y C    -0.5862    0.9483
            10  O1a O     0.7207    0.9517
            11  C1y C    -1.2379   -0.1828
            12  O1a O    -0.5897   -1.3172
            13  C1y C    -1.2379    0.5759
            14  O1a O    -0.5897    1.7000
            15  O1a O    -1.8897   -0.5552
            16  N1a N    -1.8862    0.9483
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1 #Down
            15   13  16 1 #Up
            16   11  13 1
///
ENTRY       C01284                      Compound
NAME        1D-myo-Inositol 1,3,4,5,6-pentakisphosphate;
            D-myo-Inositol 1,3,4,5,6-pentakisphosphate;
            Inositol 1,3,4,5,6-pentakisphosphate
FORMULA     C6H17O21P5
MASS        579.895
REACTION    R03478 R03479 R05202 R05801
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
ENZYME      2.7.1.134       2.7.1.140       2.7.1.151       2.7.1.158
DBLINKS     PubChem: 4503
            ChEBI: 16322
            PDB-CCD: 5MY
            3DMET: B01433
            NIKKAJI: J493.218H
ATOM        32
            1   P1b P     1.4000    1.2621
            2   O2b O     0.6483    1.2621
            3   O1c O     2.1517    1.2655
            4   O1c O     1.3931    2.0138
            5   O1c O     1.4034    0.5138
            6   C1y C     0.2793    0.6103
            7   C1y C     0.6552   -0.0448
            8   C1y C    -0.4724    0.6069
            9   C1y C     0.2828   -0.6931
            10  O2b O     1.4069   -0.0379
            11  C1y C    -0.8448   -0.0517
            12  O2b O    -0.8483    1.2552
            13  C1y C    -0.4690   -0.6966
            14  O2b O     0.6621   -1.3379
            15  P1b P     2.1586   -0.0379
            16  O2b O    -1.5966   -0.0586
            17  P1b P    -1.6000    1.2517
            18  O1a O    -0.8414   -1.3448
            19  P1b P     0.6655   -2.0862
            20  O1c O     2.2034    0.6793
            21  O1c O     2.9069   -0.0345
            22  O1c O     2.1621   -0.7862
            23  P1b P    -2.3483   -0.0621
            24  O1c O    -2.3517    1.2483
            25  O1c O    -1.6069    2.0000
            26  O1c O    -1.5966    0.5000
            27  O1c O     1.4172   -2.0828
            28  O1c O    -0.0862   -2.0897
            29  O1c O     0.6690   -2.8379
            30  O1c O    -3.0966   -0.0655
            31  O1c O    -2.3517    0.6897
            32  O1c O    -2.3448   -0.8103
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1 #Up
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   15  22 2
            22   16  23 1
            23   17  24 1
            24   17  25 1
            25   17  26 2
            26   19  27 1
            27   19  28 1
            28   19  29 2
            29   23  30 1
            30   23  31 1
            31   23  32 2
            32   11  13 1
///
ENTRY       C01285                      Compound
NAME        2,6-Dichlorophenol-4-(1,4-naphthoquinone imine)
FORMULA     C16H11Cl2NO2
MASS        319.0167
DBLINKS     PubChem: 4504
            NIKKAJI: J2.732.102J
ATOM        21
            1   C8y C    35.4114  -26.7471
            2   C2y C    36.6247  -26.0318
            3   C8y C    35.4114  -28.1456
            4   C8x C    34.1915  -26.0509
            5   N2b N    36.6184  -24.6394
            6   C1x C    37.8509  -26.7343
            7   C5x C    36.6375  -28.8545
            8   C8x C    34.1915  -28.8608
            9   C8x C    32.9910  -26.7471
            10  C8y C    36.6247  -23.2537
            11  C1x C    37.8637  -28.1520
            12  O5x O    36.6312  -30.2404
            13  C8x C    32.9910  -28.1456
            14  C8x C    35.4177  -22.5448
            15  C8x C    37.8382  -22.5448
            16  C8y C    35.4177  -21.1398
            17  C8y C    37.8382  -21.1398
            18  C8y C    36.6247  -20.4501
            19  X   Cl   34.2170  -20.4501
            20  X   Cl   39.0389  -20.4436
            21  O1a O    36.6184  -19.0577
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 2
            13   10  14 2
            14   10  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21    7  11 1
            22    9  13 1
            23   17  18 1
///
ENTRY       C01286                      Compound
NAME        2-Dehydro-3-deoxy-D-galactonate 6-phosphate
FORMULA     C6H11O9P
MASS        258.0141
REACTION    R01064 R03387
PATHWAY     ko00052  Galactose metabolism
ENZYME      2.7.1.58        4.1.2.21
DBLINKS     PubChem: 4505
            ChEBI: 17860
            PDB-CCD: KDP
            3DMET: B04789
            NIKKAJI: J1.013.608C
ATOM        16
            1   P1b P    26.9018  -25.4116
            2   O2b O    26.8889  -24.0180
            3   O1c O    25.5017  -25.4181
            4   O1c O    28.3533  -25.3795
            5   O1c O    26.9146  -26.7990
            6   C1b C    26.1062  -22.6577
            7   C1c C    26.8632  -21.5967
            8   C1c C    26.1505  -20.2364
            9   O1a O    28.2505  -21.5774
            10  C1b C    26.8375  -19.1754
            11  O1a O    24.7504  -20.2492
            12  C5a C    26.1948  -17.6751
            13  C6a C    26.1883  -16.2814
            14  O5a O    27.5885  -17.6622
            15  O6a O    24.9810  -15.5812
            16  O6a O    27.4023  -15.5812
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Down
            9     8  10 1
            10    8  11 1 #Down
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
///
ENTRY       C01288                      Compound
NAME        N-Acetyl-D-glucosaminylphosphatidylinositol;
            6-(N-Acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol
FORMULA     C19H30NO18PR2
REMARK
REACTION    R02654 R03482
ENZYME      2.4.1.198       3.5.1.89
DBLINKS     PubChem: 4507
            ChEBI: 12194 15935
ATOM        41
            1   P1b P    21.8134  -20.1536
            2   O2b O    23.1096  -20.1566
            3   O2b O    20.5020  -20.1482
            4   O1c O    21.8563  -18.7721
            5   C1y C    24.4028  -20.1656
            6   C1b C    19.8484  -19.0040
            7   C1y C    25.0663  -19.0299
            8   C1y C    25.0624  -21.3130
            9   C1c C    18.5399  -19.0037
            10  C1y C    26.3928  -19.0265
            11  O2a O    24.4918  -15.9941
            12  C1y C    26.3796  -21.2586
            13  O1a O    24.3960  -22.4438
            14  C1b C    17.8862  -17.8595
            15  O7a O    17.8735  -20.1273
            16  C1y C    27.0452  -20.1810
            17  O1a O    27.0442  -17.9707
            18  O1a O    27.0261  -22.4027
            19  O7a O    18.5497  -16.7308
            20  C7a C    16.5723  -20.1272
            21  O1a O    28.2188  -20.1783
            22  C7a C    17.4104  -15.8746
            23  O6a O    15.9184  -19.1228
            24  R   R    15.9007  -21.2537
            25  O6a O    16.1107  -15.8702
            26  R   R    17.7285  -14.6767
            27  O1c O    21.8604  -21.5406
            28  C1y C    23.0780  -13.3847
            29  C1y C    22.0032  -14.1507
            30  O2x O    22.9464  -12.0753
            31  C1y C    20.8062  -13.6007
            32  N1b N    22.0614  -15.5255
            33  C1y C    21.7492  -11.5250
            34  C1y C    20.6743  -12.2912
            35  O1a O    19.8177  -14.3599
            36  C5a C    20.9962  -16.2147
            37  C1b C    21.6311  -10.2418
            38  O1a O    19.4978  -11.7671
            39  C1a C    21.0579  -17.5873
            40  O5a O    19.9529  -15.6042
            41  O1a O    20.3562   -9.9104
BOND        42
            1    10  16 1
            2    10  17 1 #Up
            3    12  18 1 #Up
            4    14  19 1
            5    15  20 1
            6    16  21 1 #Down
            7    19  22 1
            8    20  23 2
            9    20  24 1
            10   22  25 2
            11   22  26 1
            12   12  16 1
            13    1  27 1
            14    1   2 1
            15    1   3 1
            16    1   4 2
            17    5   2 1 #Up
            18    3   6 1
            19    5   7 1
            20    5   8 1
            21    6   9 1
            22    7  10 1
            23    7  11 1 #Down
            24    8  12 1
            25    8  13 1 #Up
            26    9  14 1
            27    9  15 1
            28   28  29 1
            29   28  11 1 #Down
            30   28  30 1
            31   29  31 1
            32   29  32 1 #Down
            33   30  33 1
            34   31  34 1
            35   31  35 1 #Up
            36   32  36 1
            37   33  37 1 #Up
            38   34  38 1 #Down
            39   36  39 1
            40   36  40 2
            41   37  41 1
            42   33  34 1
///
ENTRY       C01289                      Compound
NAME        N-Acetyl-D-glucosaminyldiphosphoundecaprenol
FORMULA     C63H105NO12P2
MASS        1129.7112
REMARK
REACTION    R05566 R06047 R06062 R06129 R08856
ENZYME      2.4.1.187       2.4.1.188       2.7.8.-
DBLINKS     PubChem: 4508
            ChEBI: 16511
            3DMET: B01434
            NIKKAJI: J2.732.416I
ATOM        78
            1   C1b C    36.1200  -21.4900
            2   C1b C    35.0700  -22.1900
            3   C2c C    33.8100  -21.4900
            4   C1a C    33.8100  -20.0900
            5   C1b C    32.6200  -23.5900
            6   C2b C    32.6200  -22.1900
            7   O2b O    30.8700  -24.6400
            8   C1a C    49.8400  -22.1900
            9   C2c C    48.5800  -21.4900
            10  C2b C    47.3200  -22.1900
            11  C1a C    48.5800  -20.0900
            12  C1b C    46.0600  -21.4900
            13  C1b C    44.8700  -22.1900
            14  C2c C    43.6100  -21.4900
            15  C2b C    42.3500  -22.1900
            16  C1a C    43.6100  -20.0900
            17  C1b C    41.0900  -21.4900
            18  C1b C    39.9000  -22.1900
            19  C2c C    38.6400  -21.4900
            20  C2b C    37.3800  -22.1900
            21  C1a C    38.6400  -20.0900
            22  P1b P    29.4000  -24.6400
            23  O2c O    27.9300  -24.6400
            24  O1c O    29.4000  -23.1700
            25  O1c O    29.4000  -26.1100
            26  P1b P    26.4600  -24.6400
            27  O2b O    24.9900  -24.6400
            28  O1c O    26.4600  -23.1700
            29  O1c O    26.4600  -26.1100
            30  C1y C    23.7776  -25.3400
            31  O2x O    22.5821  -24.6496
            32  C1y C    21.3696  -25.3495
            33  C1y C    21.3694  -26.7495
            34  C1y C    22.5649  -27.4399
            35  C1y C    23.7774  -26.7400
            36  C1b C    20.1571  -24.6495
            37  O1a O    22.5649  -28.8399
            38  O1a O    20.1570  -27.4495
            39  N1b N    24.9898  -27.4400
            40  O1a O    18.9447  -25.3495
            41  C5a C    24.9898  -28.8400
            42  O5a O    23.7774  -29.5400
            43  C1a C    26.2023  -29.5400
            44  C1b C    35.0700  -22.1900
            45  C2c C    33.8100  -21.4900
            46  C1a C    33.8100  -20.0900
            47  C1b C    32.6200  -23.5900
            48  C2b C    32.6200  -22.1900
            49  C1b C    35.0700  -22.1900
            50  C2c C    33.8100  -21.4900
            51  C1a C    33.8100  -20.0900
            52  C1b C    32.6200  -23.5900
            53  C2b C    32.6200  -22.1900
            54  C1b C    35.0700  -22.1900
            55  C2c C    33.8100  -21.4900
            56  C1a C    33.8100  -20.0900
            57  C1b C    32.6200  -23.5900
            58  C2b C    32.6200  -22.1900
            59  C1b C    35.0700  -22.1900
            60  C2c C    33.8100  -21.4900
            61  C1a C    33.8100  -20.0900
            62  C1b C    32.6200  -23.5900
            63  C2b C    32.6200  -22.1900
            64  C1b C    35.0700  -22.1900
            65  C2c C    33.8100  -21.4900
            66  C1a C    33.8100  -20.0900
            67  C1b C    32.6200  -23.5900
            68  C2b C    32.6200  -22.1900
            69  C1b C    35.0700  -22.1900
            70  C2c C    33.8100  -21.4900
            71  C1a C    33.8100  -20.0900
            72  C1b C    32.6200  -23.5900
            73  C2b C    32.6200  -22.1900
            74  C1b C    35.0700  -22.1900
            75  C2c C    33.8100  -21.4900
            76  C1a C    33.8100  -20.0900
            77  C1b C    32.6200  -23.5900
            78  C2b C    32.6200  -22.1900
BOND        78
            1    12  13 1
            2    13  14 1
            3    14  15 2
            4    14  16 1
            5    15  17 1
            6    10  12 1
            7     8   9 1
            8     9  10 2
            9    17  18 1
            10   18  19 1
            11   19  20 2
            12   19  21 1
            13   20   1 1
            14    9  11 1
            15    7  22 1
            16   22  23 1
            17   22  24 1
            18   22  25 2
            19   23  26 1
            20   26  27 1
            21   26  28 1
            22   26  29 2
            23   30  27 1 #Down
            24   30  31 1
            25   31  32 1
            26   32  33 1
            27   33  34 1
            28   34  35 1
            29   30  35 1
            30   32  36 1 #Up
            31   34  37 1 #Up
            32   33  38 1 #Down
            33   35  39 1 #Down
            34   36  40 1
            35   39  41 1
            36   41  42 2
            37   41  43 1
            38    1   2 1
            39    3   4 1
            40    3   2 1
            41    5   6 1
            42    6   3 2
            43    5  44 1
            44   45  46 1
            45   45  44 1
            46   47  48 1
            47   48  45 2
            48   47  49 1
            49   50  51 1
            50   50  49 1
            51   52  53 1
            52   53  50 2
            53   52  54 1
            54   55  56 1
            55   55  54 1
            56   57  58 1
            57   58  55 2
            58   57  59 1
            59   60  61 1
            60   60  59 1
            61   62  63 1
            62   63  60 2
            63   62  64 1
            64   65  66 1
            65   65  64 1
            66   67  68 1
            67   68  65 2
            68   67  69 1
            69   70  71 1
            70   70  69 1
            71   72  73 1
            72   73  70 2
            73   72  74 1
            74   75  76 1
            75   75  74 1
            76   77  78 1
            77   78  75 2
            78   77   7 1
BRACKET     1    32.3400  -24.7100   32.3400  -19.4600
            1    35.2800  -19.4600   35.2800  -24.7100
            1  8
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1   44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
            1   60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75
            1   76  77  78
///
ENTRY       C01290                      Compound
NAME        beta-D-Galactosyl-1,4-beta-D-glucosylceramide;
            Lactosylceramide;
            Gal-beta1->4Glc-beta1->1'Cer;
            LacCer;
            Lactosyl-N-acylsphingosine;
            D-Galactosyl-1,4-beta-D-glucosylceramide
FORMULA     C31H56NO13R
REMARK      Same as: G00092
REACTION    R03354 R03355 R03486 R03488 R03489 R03490 R03491 R03492
            R03618 R04493
PATHWAY     ko00600  Sphingolipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.1.92        2.4.1.206       2.4.1.228       2.4.1.-
            2.4.99.9        2.4.99.11       3.2.1.18        3.2.1.22
            3.2.1.23        3.2.1.47        3.2.1.52
DBLINKS     PubChem: 4509
            ChEBI: 17950
            LIPIDMAPS: LMSP0501AB00
ATOM        46
            1   C1y C    16.4574  -16.1606
            2   C1y C    16.4245  -14.7711
            3   O2a O    15.1459  -16.8371
            4   C1y C    17.5639  -16.8925
            5   O2x O    17.6287  -14.1040
            6   C1b C    15.2107  -14.0483
            7   C1y C    13.9509  -17.5134
            8   C1y C    18.8055  -16.2162
            9   O1a O    17.5269  -18.2915
            10  C1y C    18.8425  -14.8267
            11  O1a O    14.0156  -14.7802
            12  O2x O    12.7370  -16.7907
            13  C1y C    13.9044  -18.9215
            14  O1a O    20.0005  -16.9575
            15  O2a O    20.0747  -14.1690
            16  C1y C    11.5143  -17.4578
            17  C1y C    12.6723  -19.5795
            18  O1a O    14.9234  -19.4312
            19  C1b C    21.2976  -14.8638
            20  C1y C    11.4863  -18.8659
            21  C1b C    10.3190  -16.7350
            22  O1a O    12.6352  -20.9876
            23  C1c C    22.5112  -14.1410
            24  O1a O    10.2266  -19.5424
            25  O1a O     9.1239  -17.4578
            26  C1c C    23.7525  -14.8358
            27  N1b N    22.5018  -12.7329
            28  C2b C    24.9755  -14.1134
            29  O1a O    23.7619  -16.2442
            30  C5a C    23.7063  -12.0196
            31  C2b C    26.1985  -14.8081
            32  O5a O    23.6877  -10.6112
            33  R   R    24.9384  -12.7050
            34  C1b C    27.4120  -14.0948
            35  C1b C    28.6442  -14.7896
            36  C1b C    29.8672  -14.0669
            37  C1b C    31.0901  -14.7617
            38  C1b C    32.3131  -14.0392
            39  C1b C    33.5452  -14.7249
            40  C1b C    34.7588  -14.0113
            41  C1b C    35.9909  -14.7063
            42  C1b C    37.2045  -13.9927
            43  C1b C    38.4461  -14.6784
            44  C1b C    39.6596  -13.9742
            45  C1b C    40.8920  -14.6598
            46  C1a C    42.1056  -13.9465
BOND        47
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 1 #Up
            24   21  25 1
            25   23  26 1
            26   23  27 1 #Down
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   28  31 2
            31   30  32 2
            32   30  33 1
            33   31  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46    8  10 1
            47   17  20 1
///
ENTRY       C01291                      Compound
NAME        3-(4-Methylpent-3-en-1-yl)pent-2-enedioyl-CoA;
            Isohexenyl-glutaconyl-CoA
FORMULA     C32H50N7O19P3S
MASS        961.2095
REACTION    R03493 R03494
PATHWAY     ko00281  Geraniol degradation
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.2.1.57        6.4.1.5
DBLINKS     PubChem: 4510
            ChEBI: 15480
            NIKKAJI: J2.732.417G
ATOM        62
            1   N4y N    20.0935   -9.0340
            2   C1y C    19.5558  -11.2719
            3   C8y C    17.8287   -9.0340
            4   C8x C    20.0935   -7.7168
            5   O2x O    18.4874  -10.4990
            6   C1y C    19.1659  -12.4950
            7   C8y C    17.8287   -7.7168
            8   N5x N    16.6997   -9.6859
            9   N5x N    18.9645   -7.0583
            10  C1y C    17.4323  -11.2585
            11  C1y C    17.8421  -12.4950
            12  O1a O    19.9255  -13.5366
            13  C8y C    16.6997   -7.0785
            14  C8x C    15.5776   -9.0340
            15  C1b C    16.2226  -10.8821
            16  O2b O    17.1836  -13.4223
            17  N5x N    15.5776   -7.7168
            18  N1a N    16.6931   -5.7882
            19  O2b O    14.4552  -11.7853
            20  P1b P    15.8060  -13.4156
            21  P1b P    12.3922  -11.7355
            22  O1c O    15.8437  -12.1857
            23  O1c O    14.5425  -13.4356
            24  O1c O    15.7923  -14.7126
            25  O2c O    12.3922  -14.4774
            26  O1c O    12.3987  -10.4317
            27  O1c O    11.0884  -11.7853
            28  P1b P    12.3987  -17.1116
            29  O2b O    13.7429  -17.1545
            30  O1c O    12.3717  -18.6438
            31  O1c O    11.0951  -17.1545
            32  C1b C    14.8584  -16.4397
            33  C1d C    15.9808  -17.0847
            34  C1c C    17.0963  -16.4397
            35  C1a C    15.9308  -18.2877
            36  C1a C    15.9605  -15.7474
            37  C5a C    18.2185  -17.0847
            38  O1a O    17.0963  -15.1427
            39  N1b N    19.3408  -16.4397
            40  O5a O    18.2185  -18.3750
            41  C1b C    20.4563  -17.0847
            42  C1b C    21.5787  -16.4397
            43  C5a C    22.7009  -17.0847
            44  N1b N    23.8164  -16.4397
            45  O5a O    22.7009  -18.3750
            46  C1b C    24.9387  -17.0847
            47  C1b C    26.0610  -16.4397
            48  S2a S    27.1766  -17.0847
            49  C5a C    28.3055  -16.4397
            50  C2b C    29.4144  -17.0847
            51  O5a O    28.3055  -15.1427
            52  C2c C    30.5366  -16.4397
            53  C1b C    30.5366  -15.1427
            54  C1b C    31.6521  -17.0847
            55  C1b C    31.6521  -14.4976
            56  C2b C    32.7813  -15.1427
            57  C2c C    33.8968  -14.4976
            58  C1a C    35.0123  -15.1427
            59  C1a C    33.8968  -13.2073
            60  C6a C    31.6512  -18.4800
            61  O6a O    30.4299  -19.1840
            62  O6a O    32.8548  -19.1759
BOND        64
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   55  56 1
            56   56  57 2
            57   57  58 1
            58   57  59 1
            59    7   9 1
            60   10  11 1
            61   14  17 1
            62   54  60 1
            63   60  61 2
            64   60  62 1
///
ENTRY       C01292                      Compound
NAME        3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate
FORMULA     C24H38O5
MASS        406.2719
REMARK
REACTION    R02793 R03495
ENZYME      1.1.1.176       1.1.1.238
DBLINKS     PubChem: 4511
            ChEBI: 16312
            LipidBank: BBA0176
            3DMET: B04790
            NIKKAJI: J216.097H
ATOM        29
            1   C1y C    21.5712  -17.8972
            2   C1y C    22.7665  -17.2036
            3   C1y C    20.3821  -17.2160
            4   C1y C    21.5836  -19.2721
            5   C1z C    22.7727  -15.8227
            6   C1x C    25.1571  -17.2099
            7   C1z C    19.1993  -17.9096
            8   C1x C    20.3697  -15.8351
            9   C1x C    20.3884  -19.9535
            10  O1a O    22.7480  -19.9472
            11  C1y C    23.9680  -15.1352
            12  C5x C    21.5651  -15.1413
            13  C1a C    22.7665  -14.5425
            14  C1x C    25.1571  -15.8288
            15  C1y C    19.1993  -19.2721
            16  C1x C    18.0227  -17.2347
            17  C1a C    19.1684  -16.6153
            18  C1c C    23.9741  -13.7852
            19  O5x O    21.5527  -14.0713
            20  C1x C    18.0227  -19.9596
            21  C1x C    16.8521  -17.9096
            22  C1b C    25.1384  -13.1163
            23  C1a C    22.8136  -12.7941
            24  C1y C    16.8521  -19.2721
            25  C1b C    26.3027  -13.7913
            26  O1a O    15.6817  -19.9348
            27  C6a C    27.4732  -13.1224
            28  O6a O    28.6375  -13.8037
            29  O6a O    27.4732  -11.9185
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 2
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1
///
ENTRY       C01293                      Compound
NAME        [Pyruvate dehydrogenase (acetyl-transferring)] phosphate
FORMULA     C4H7N2O6PR2
COMMENT     Pyruvate dehydrogenase(ec 1.2.4.1) is inactivated by phosphorylation
            see [CPD:C01256]
REACTION    R03449 R03450
ENZYME      2.7.11.2        3.1.3.43
DBLINKS     PubChem: 4512
ATOM        15
            1   C1c C    27.7646  -22.0083
            2   C5a C    26.5482  -22.7126
            3   N1b N    27.7646  -20.6115
            4   C1b C    28.9695  -22.7126
            5   N1b N    25.3376  -22.0083
            6   O5a O    26.5482  -24.1153
            7   C5a C    26.5482  -19.9130
            8   O2b O    30.1802  -22.0083
            9   R   R    24.1270  -22.7126
            10  O5a O    26.5482  -18.5161
            11  R   R    25.3376  -20.6115
            12  P1b P    31.5802  -22.0083
            13  O1c O    31.5802  -20.6083
            14  O1c O    32.9802  -22.0083
            15  O1c O    31.5802  -23.4083
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 2
            13   12  14 1
            14   12  15 1
///
ENTRY       C01294                      Compound
NAME        1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate;
            N-Amidino-scyllo-inosamine 4-phosphate
FORMULA     C7H16N3O8P
MASS        301.0675
REACTION    R03477 R03496
PATHWAY     ko00521  Streptomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.4.2         3.1.3.40
DBLINKS     PubChem: 4513
            ChEBI: 16143
            3DMET: B01435
            NIKKAJI: J995.834G
ATOM        19
            1   C1y C    28.2622  -18.8573
            2   C1y C    28.2622  -17.4579
            3   C1y C    27.0568  -19.5687
            4   O2b O    29.4677  -19.5452
            5   C1y C    27.0568  -16.7697
            6   O1a O    29.4677  -16.7640
            7   C1y C    25.8514  -18.8573
            8   O1a O    27.1211  -20.9447
            9   P1b P    31.0259  -19.5394
            10  C1y C    25.8514  -17.4579
            11  O1a O    27.1211  -15.3821
            12  O1c O    32.4136  -19.5394
            13  O1c O    31.0259  -18.1634
            14  O1c O    31.0259  -21.1327
            15  N1b N    24.6519  -16.7697
            16  C2c C    23.4524  -17.4518
            17  N1a N    22.2586  -16.7522
            18  N2a N    23.4465  -18.7164
            19  O1a O    24.6906  -19.5602
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18    7  10 1
            19    7  19 1 #Down
///
ENTRY       C01295                      Compound
NAME        2D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone;
            5D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone;
            D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone
FORMULA     C7H12O6
MASS        192.0634
REACTION    R03497 R03498
ENZYME      1.1.1.142       1.1.1.143
DBLINKS     PubChem: 4514
            ChEBI: 16058
            NIKKAJI: J2.732.419C
ATOM        13
            1   C1y C    40.5378  -17.3318
            2   C1y C    40.5378  -18.7242
            3   C1y C    39.3289  -16.6418
            4   O2a O    41.7278  -16.6418
            5   C1y C    39.3289  -19.4269
            6   O1a O    41.7278  -19.4078
            7   C5x C    38.1326  -17.3318
            8   O1a O    39.3224  -15.2682
            9   C1a C    43.0761  -17.5280
            10  C1y C    38.1326  -18.7242
            11  O1a O    39.3224  -20.8003
            12  O5x O    36.9426  -16.6418
            13  O1a O    36.9426  -19.4078
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 2
            12   10  13 1 #Up
            13    7  10 1
///
ENTRY       C01297                      Compound
NAME        6-Hydroxypseudooxynicotine;
            1-(6-Hydroxypyridin-3-yl)-4-(methylamino)butan-1-one
FORMULA     C10H14N2O2
MASS        194.1055
REACTION    R03202 R07170 R07514
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      1.5.3.5         1.5.3.6         1.14.18.-
DBLINKS     PubChem: 4515
            ChEBI: 37754
            3DMET: B01436
            NIKKAJI: J1.264.110I
ATOM        14
            1   C8y C    27.6773  -26.2278
            2   C5a C    26.4877  -25.5383
            3   C8x C    28.8792  -25.5318
            4   C8x C    27.6773  -27.6135
            5   C1b C    25.2920  -26.2278
            6   O5a O    26.4877  -24.3805
            7   C8x C    30.0752  -26.2216
            8   N5x N    28.8792  -28.3158
            9   C1b C    24.1025  -25.5383
            10  C8y C    30.0752  -27.6135
            11  C1b C    22.9129  -26.2995
            12  O1a O    31.2709  -28.2905
            13  N1b N    21.2912  -25.4750
            14  C1a C    20.0955  -26.1647
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14    8  10 2
///
ENTRY       C01298                      Compound
NAME        1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol;
            Amidinostreptamine
FORMULA     C7H16N4O4
MASS        220.1172
REACTION    R03502 R08844
PATHWAY     ko00521  Streptomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.6.1.56        2.7.1.-
DBLINKS     PubChem: 4516
            ChEBI: 17156
            NIKKAJI: J2.732.423A
ATOM        15
            1   C1y C    27.7842  -17.5585
            2   C1y C    27.7842  -18.8765
            3   C1y C    28.9097  -16.9054
            4   N1b N    26.3555  -16.7304
            5   C1y C    28.9097  -19.5413
            6   O1a O    26.6528  -19.5237
            7   C1y C    30.0528  -17.5585
            8   O1a O    28.9040  -15.6106
            9   C2c C    24.9208  -17.5526
            10  C1y C    30.0528  -18.8765
            11  N1a N    28.9040  -20.8476
            12  O1a O    31.1783  -16.9054
            13  N1a N    23.4921  -16.7246
            14  N2a N    24.9151  -19.2088
            15  O1a O    31.1783  -19.5237
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Down
            15    7  10 1
///
ENTRY       C01299                      Compound
NAME        Adenylyl-[L-glutamate:ammonia ligase (ADP-forming)];
            [L-Glutamate:ammonia ligase (ADP-forming)] inactive form
FORMULA     C20H22N7O9PR2
COMMENT     L-Glutamate:ammonia ligase(ec 6.3.1.2) is inactivated by adenylation
            see [CPD: C01281]
REACTION    R03473 R03474
ENZYME      2.7.7.42        3.1.4.15
DBLINKS     PubChem: 4517
ATOM        39
            1   O2b O    32.0600  -22.7500
            2   C8y C    30.8700  -22.0500
            3   C8x C    29.6800  -22.7500
            4   C8x C    30.8700  -20.6500
            5   C8x C    28.4200  -22.0500
            6   C8x C    29.6800  -19.9500
            7   C8y C    28.4200  -20.6500
            8   C1b C    27.2300  -20.0200
            9   C1c C    25.9700  -20.6500
            10  C5a C    24.7800  -20.0200
            11  N1b N    25.9700  -22.0500
            12  N1b N    23.5900  -20.6500
            13  O5a O    24.7800  -18.6200
            14  R   R    22.3300  -19.9500
            15  C5a C    24.7800  -22.7500
            16  O5a O    23.5900  -22.0500
            17  R   R    24.7800  -24.1500
            18  P1b P    33.4600  -22.7500
            19  O1c O    33.4600  -21.3500
            20  O2b O    34.8600  -22.7500
            21  O1c O    33.4600  -24.1500
            22  C1b C    36.0500  -22.0500
            23  C1y C    37.3100  -22.7500
            24  C1y C    37.7300  -24.0800
            25  C1y C    39.1300  -24.0800
            26  C1y C    39.5500  -22.7500
            27  O2x O    38.4300  -21.9100
            28  O1a O    37.0300  -25.2700
            29  O1a O    39.8300  -25.2700
            30  N4y N    40.8800  -22.4000
            31  C8y C    41.9300  -23.3100
            32  N5x N    41.9300  -24.7100
            33  C8x C    43.1200  -25.4100
            34  N5x N    44.3800  -24.7100
            35  C8y C    44.3800  -23.3100
            36  C8y C    43.1200  -22.6100
            37  N5x N    42.8400  -21.2100
            38  C8x C    41.4400  -21.0700
            39  N1a N    45.5700  -22.6100
BOND        42
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 1 #Down
            11   10  12 1
            12   10  13 2
            13    6   7 1
            14   12  14 1
            15   11  15 1
            16   15  16 2
            17   15  17 1
            18    1  18 1
            19   18  19 2
            20   18  20 1
            21   18  21 1
            22   20  22 1
            23   23  22 1 #Up
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  23 1
            28   24  23 1
            29   24  28 1 #Down
            30   25  29 1 #Down
            31   26  30 1 #Up
            32   31  32 1
            33   32  33 2
            34   33  34 1
            35   34  35 2
            36   35  36 1
            37   31  36 2
            38   36  37 1
            39   37  38 2
            40   38  30 1
            41   31  30 1
            42   35  39 1
///
ENTRY       C01300                      Compound
NAME        2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine
FORMULA     C7H9N5O2
MASS        195.0756
REACTION    R03066 R03503 R03504
PATHWAY     ko00790  Folate biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.5.1.15        2.7.6.3         4.1.2.25
DBLINKS     PubChem: 4518
            ChEBI: 17083
            KNApSAcK: C00007501
            PDB-CCD: PH2
            3DMET: B00274
            NIKKAJI: J976.377E
ATOM        14
            1   C8y C    22.7186  -16.2024
            2   C8y C    22.7186  -14.8004
            3   N2x N    21.5076  -16.9099
            4   C8y C    23.9486  -16.9099
            5   N5x N    23.9358  -14.0866
            6   N1x N    21.5076  -14.1056
            7   C2y C    20.3031  -16.2024
            8   N5x N    25.1723  -16.2089
            9   O1a O    23.9423  -18.2930
            10  C8y C    25.1595  -14.7941
            11  C1x C    20.3031  -14.8004
            12  C1b C    19.0987  -16.8907
            13  N1a N    26.0775  -14.0929
            14  O1a O    17.9068  -16.1897
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   12  14 1
            14    7  11 1
            15    8  10 1
///
ENTRY       C01301                      Compound
NAME        3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al
FORMULA     C27H46O4
MASS        434.3396
REMARK
REACTION    R03506 R03507 R08759 R08761
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.161       1.2.1.40        1.14.13.15
DBLINKS     PubChem: 4519
            ChEBI: 16466
            LipidBank: BBA0425
            3DMET: B04791
            NIKKAJI: J2.732.427D
ATOM        31
            1   C1y C    20.3095  -17.7327
            2   C1y C    21.5018  -17.0345
            3   C1y C    19.1232  -17.0468
            4   C1y C    20.2908  -19.1413
            5   C1z C    21.5080  -15.6630
            6   C1x C    23.8865  -17.0468
            7   C1z C    17.9432  -17.7389
            8   C1x C    19.1108  -15.6753
            9   C1x C    19.1293  -19.7838
            10  O1a O    21.4400  -19.8333
            11  C1y C    22.7003  -14.9710
            12  C1y C    20.3032  -14.9773
            13  C1a C    21.5203  -14.2029
            14  C1x C    23.8865  -15.6692
            15  C1y C    17.9432  -19.0980
            16  C1x C    16.7630  -17.0716
            17  C1a C    17.9329  -16.3282
            18  C1c C    22.7066  -13.6304
            19  O1a O    18.9609  -14.3371
            20  C1x C    16.7630  -19.7838
            21  C1x C    15.6017  -17.7389
            22  C1b C    23.8681  -12.9631
            23  C1a C    21.3456  -12.4009
            24  C1y C    15.6017  -19.0980
            25  C1b C    25.0295  -13.6366
            26  O1a O    14.5743  -19.8355
            27  C1b C    26.1973  -12.9694
            28  C1c C    27.3587  -13.6427
            29  C4a C    28.5265  -12.9755
            30  C1a C    27.3526  -15.0597
            31  O4a O    28.5326  -11.8451
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 2
            31    8  12 1
            32    9  15 1
            33   11  14 1
            34   21  24 1
///
ENTRY       C01302                      Compound
NAME        1-(2-Carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate
FORMULA     C12H16NO9P
MASS        349.0563
COMMENT     keto form (see also enol form [CPD:C10528])
REACTION    R03508 R03509
PATHWAY     ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.1.1.48        5.3.1.24
DBLINKS     PubChem: 4520
            ChEBI: 29112
            KNApSAcK: C00007450
            3DMET: B04792
            NIKKAJI: J2.634.852H
ATOM        23
            1   C8y C    19.9683  -19.7063
            2   C8y C    19.9683  -18.2841
            3   N1b N    21.1900  -20.4109
            4   C8x C    18.7334  -20.4304
            5   C8x C    18.7334  -17.5858
            6   C6a C    21.1836  -17.5794
            7   C1b C    22.4055  -19.7063
            8   C8x C    17.5181  -19.7063
            9   C8x C    17.5181  -18.2841
            10  O6a O    22.4055  -18.2841
            11  O6a O    21.1771  -16.3878
            12  C5a C    23.6273  -20.4045
            13  C1c C    24.8427  -19.6998
            14  O5a O    23.6848  -21.8074
            15  C1c C    26.0582  -20.3980
            16  O1a O    24.8363  -18.2905
            17  C1b C    27.2735  -19.6934
            18  O1a O    26.0645  -21.8074
            19  O2b O    28.4954  -20.3916
            20  P1b P    29.7109  -19.6869
            21  O1c O    30.2474  -20.9605
            22  O1c O    29.1806  -18.4199
            23  O1c O    31.0555  -19.1244
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1 #Down
            16   15  17 1
            17   15  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    8   9 1
///
ENTRY       C01304                      Compound
NAME        2,5-Diamino-6-(5'-phosphoribosylamino)-4-pyrimidineone
FORMULA     C9H16N5O8P
MASS        353.0736
REACTION    R00425 R03459
PATHWAY     ko00740  Riboflavin metabolism
            ko01100  Metabolic pathways
ENZYME      3.5.4.25        3.5.4.26
DBLINKS     PubChem: 4522
            ChEBI: 29114
            3DMET: B01437
            NIKKAJI: J1.557.013J
ATOM        23
            1   P1b P    29.6921  -25.0617
            2   O2b O    31.1140  -25.0617
            3   O1c O    28.2638  -25.0617
            4   O1c O    29.6921  -23.5614
            5   O1c O    29.6921  -26.4835
            6   C1b C    32.2546  -25.0617
            7   C1y C    33.6108  -25.5072
            8   C1y C    34.0433  -26.8700
            9   O2x O    34.7509  -24.6816
            10  C1y C    35.4716  -26.8700
            11  O1a O    33.1979  -27.7354
            12  C1y C    35.9172  -25.5072
            13  O1a O    36.3103  -27.7354
            14  N1b N    37.3782  -25.0879
            15  C8y C    37.3782  -23.6660
            16  C8y C    36.1465  -22.9389
            17  N5x N    38.6297  -22.9389
            18  C8y C    36.1465  -21.4973
            19  N1a N    34.9338  -23.4104
            20  C8y C    38.6297  -21.4973
            21  N4x N    37.3782  -20.7832
            22  O5x O    34.9147  -20.7832
            23  N1a N    39.8614  -20.7832
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 2
            22   20  23 1
            23   10  12 1
            24   20  21 1
///
ENTRY       C01306                      Compound
NAME        N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl-R;
            N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-beta-D-galactosaminyl-R
FORMULA     C16H27N2O11R
REMARK      Same as: G00028
REACTION    R03513 R03514
ENZYME      2.4.1.147       2.4.1.148
DBLINKS     PubChem: 4523
            ChEBI: 16250
ATOM        30
            1   C1y C    22.4780  -14.1295
            2   C1y C    23.6737  -13.4437
            3   O2a O    22.4780  -15.4952
            4   C1y C    21.2948  -13.4437
            5   C1y C    23.6737  -12.0780
            6   N1b N    24.9977  -14.5370
            7   C1y C    21.2886  -16.1812
            8   C1y C    21.2948  -12.0780
            9   O1a O    20.1242  -14.1295
            10  O2x O    22.4780  -11.3919
            11  O2a O    24.8631  -11.3919
            12  C5a C    25.9983  -15.3048
            13  C1y C    21.2886  -17.5467
            14  O2x O    20.0928  -15.5014
            15  C1b C    20.1242  -11.3919
            16  R   R    26.0463  -12.0780
            17  C1a C    27.2633  -14.7763
            18  O5a O    25.9794  -16.6594
            19  C1y C    20.0928  -18.2390
            20  N1b N    22.6857  -18.8432
            21  C1y C    18.9034  -16.1812
            22  O1a O    19.0734  -12.2793
            23  C1y C    18.9034  -17.5467
            24  O1a O    20.0928  -19.6746
            25  C5a C    23.8562  -19.5355
            26  C1b C    17.7329  -15.5014
            27  O1a O    17.7329  -18.2390
            28  C1a C    23.8499  -20.9712
            29  O5a O    24.9756  -18.8558
            30  O1a O    16.6882  -16.3825
BOND        31
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   15  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   20  25 1
            25   21  26 1 #Up
            26   23  27 1 #Down
            27   25  28 1
            28   25  29 2
            29   26  30 1
            30    8  10 1
            31   21  23 1
///
ENTRY       C01308                      Compound
NAME        [3-Methyl-2-oxobutanoate dehydrogenase
            (2-methylpropanoyl-transferring)] phosphate;
            [3-Methyl-2-oxobutanoate dehydrogenase (lipoamide)] phosphate
FORMULA     C4H7N2O6PR2
COMMENT     3-methyl-2-oxobutanoate dehydrogenase (ec 1.2.4.4) is inactivated by
            phosphorylation
            see [CPD:C04726]
REACTION    R03515 R03516
ENZYME      2.7.11.4        3.1.3.52
DBLINKS     PubChem: 4524
ATOM        15
            1   C1c C    26.3646  -22.0083
            2   C5a C    25.1482  -22.7127
            3   N1b N    26.3646  -20.6115
            4   C1b C    27.5695  -22.7127
            5   N1b N    23.9377  -22.0083
            6   O5a O    25.1482  -24.1153
            7   C5a C    25.1482  -19.9130
            8   O2b O    28.7802  -22.0083
            9   R   R    22.7271  -22.7127
            10  O5a O    25.1482  -18.5161
            11  R   R    23.9377  -20.6115
            12  P1b P    30.1803  -22.0083
            13  O1c O    30.1803  -23.4084
            14  O1c O    31.5803  -22.0083
            15  O1c O    30.1803  -20.6083
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 2
            13   12  14 1
            14   12  15 1
///
ENTRY       C01310                      Compound
NAME        4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine
FORMULA     C14H21NO11
MASS        379.1115
REACTION    R03517 R03518
ENZYME      3.1.6.9         3.1.6.10
DBLINKS     PubChem: 4525
            ChEBI: 16655
            NIKKAJI: J430.616C
ATOM        26
            1   C1y C    28.2932  -19.9231
            2   C1y C    29.5372  -19.2160
            3   O2a O    28.2932  -21.3439
            4   C1y C    27.0558  -19.2160
            5   C1y C    29.5372  -17.7822
            6   N1b N    30.7681  -19.9231
            7   C1y C    27.0558  -22.0576
            8   C1y C    27.0558  -17.7822
            9   O1a O    25.8380  -19.9231
            10  O2x O    28.2932  -17.0751
            11  O1a O    30.7681  -17.0751
            12  C5a C    30.7745  -21.2728
            13  O2x O    25.8184  -21.3439
            14  C1y C    27.0558  -23.4782
            15  C1b C    25.8380  -17.0751
            16  C1a C    32.0054  -21.9865
            17  O5a O    29.6083  -21.9929
            18  C2y C    24.5809  -22.0576
            19  C1y C    25.8184  -24.1983
            20  O1a O    28.2932  -24.1919
            21  O1a O    24.7446  -17.9918
            22  C2x C    24.5809  -23.4782
            23  C6a C    23.5054  -21.4862
            24  O1a O    25.8184  -25.6191
            25  O6a O    22.4120  -22.4093
            26  O6a O    23.5700  -20.4023
BOND        27
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Either
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   18  22 2
            22   18  23 1
            23   19  24 1 #Up
            24   23  25 1
            25   23  26 2
            26    8  10 1
            27   19  22 1
///
ENTRY       C01311                      Compound
NAME        1,4-beta-D-Galactosyl-(alpha-1,3-L-fucosyl)-N-acetyl-D-glucosaminyl-
            R
FORMULA     C20H34NO15R
REACTION    R03519
ENZYME      2.4.1.152
DBLINKS     PubChem: 4526
            ChEBI: 17995
ATOM        37
            1   C1y C    22.4722  -14.0756
            2   C1y C    22.4722  -12.6634
            3   C1y C    23.6790  -14.7883
            4   O2a O    21.2589  -14.7689
            5   O2x O    23.6790  -11.9702
            6   C1b C    21.2589  -11.9702
            7   C1y C    24.9051  -14.0756
            8   O2a O    23.6725  -16.1877
            9   C1y C    24.9051  -12.6634
            10  O1a O    21.2589  -10.5705
            11  N1b N    26.1119  -14.7754
            12  O2a O    26.1119  -11.9636
            13  C5a C    27.3189  -14.0756
            14  R   R    26.1056  -10.5705
            15  C1a C    28.5321  -14.7754
            16  O5a O    27.3125  -12.6763
            17  C1y C    19.8566  -14.7689
            18  O2x O    19.1625  -13.5670
            19  C1y C    17.7602  -13.5673
            20  C1y C    17.0593  -14.7818
            21  C1y C    17.7534  -15.9836
            22  C1y C    19.1557  -15.9834
            23  O1a O    19.8568  -17.1978
            24  O1a O    17.0523  -17.1980
            25  O1a O    15.6570  -14.7818
            26  C1b C    17.0591  -12.3529
            27  C1y C    23.6725  -17.5899
            28  O2x O    22.4757  -18.2813
            29  C1y C    22.4760  -19.6835
            30  C1y C    23.6906  -20.3845
            31  C1y C    24.8874  -19.6932
            32  C1y C    24.8871  -18.2909
            33  O1a O    26.1015  -17.5897
            34  O1a O    26.1018  -20.3943
            35  O1a O    23.6906  -21.7868
            36  C1a C    21.2616  -20.3847
            37  O1a O    17.7591  -11.1404
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    7  11 1 #Down
            11    9  12 1 #Up
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16    7   9 1
            17   17   4 1 #Up
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  22 1
            24   22  23 1 #Down
            25   21  24 1 #Up
            26   20  25 1 #Up
            27   19  26 1 #Up
            28   27   8 1 #Up
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   27  32 1
            35   32  33 1 #Up
            36   31  34 1 #Down
            37   30  35 1 #Down
            38   29  36 1 #Down
            39   26  37 1
///
ENTRY       C01312                      Compound
NAME        Prostaglandin I2;
            (5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13-
            dienoate;
            Prostacyclin;
            PGI2;
            Epoprostenol
FORMULA     C20H32O5
MASS        352.225
REMARK      Same as: D00106
REACTION    R02267 R03520 R03521
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
            ko04270  Vascular smooth muscle contraction
            ko04370  VEGF signaling pathway
ENZYME      1.1.1.231       5.3.99.4
DBLINKS     CAS: 35121-78-9
            PubChem: 4527
            ChEBI: 15552
            LIPIDMAPS: LMFA03010087
            LipidBank: XPR1801
            3DMET: B01438
            NIKKAJI: J17.550A
ATOM        25
            1   C1y C    18.4186  -18.8892
            2   C1y C    17.1001  -18.4673
            3   C1y C    18.4129  -20.2841
            4   C1x C    19.1219  -17.6469
            5   O2x O    17.0884  -17.0374
            6   C1x C    16.2912  -19.5984
            7   C1y C    17.1175  -20.7178
            8   C2b C    19.6201  -20.9699
            9   C2y C    18.3954  -16.4102
            10  O1a O    16.6723  -22.0775
            11  C2b C    20.8157  -20.2841
            12  C2b C    19.6318  -15.6835
            13  C1c C    22.0112  -20.9699
            14  C1b C    23.2069  -20.2841
            15  O1a O    22.0112  -22.3471
            16  C1b C    24.4024  -20.9699
            17  C1b C    25.6155  -20.2841
            18  C1b C    26.7935  -20.9699
            19  C1a C    28.0067  -20.2841
            20  C1b C    19.6427  -14.2674
            21  C1b C    20.8626  -13.5757
            22  C1b C    20.8581  -12.1641
            23  C6a C    22.0702  -11.4591
            24  O6a O    23.2908  -12.1586
            25  O6a O    22.0657  -10.0608
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     7  10 1 #Down
            10    8  11 2
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   13  15 1 #Down
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    5   9 1
            20    6   7 1
            21   12  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   23  25 1
///
ENTRY       C01313                      Compound
NAME        (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-
            oxoprolyl]glycine
FORMULA     C15H18N2O6S
MASS        354.0886
ENZYME      3.4.15.1 (I)    3.4.24.11 (I)
DBLINKS     PubChem: 4528
            ChEBI: 28389
            NIKKAJI: J2.732.429K
ATOM        24
            1   C1y C    21.5080  -16.0549
            2   C8y C    20.1166  -16.0359
            3   C1y C    22.1780  -17.2548
            4   C1x C    22.3695  -15.0402
            5   C8x C    19.4402  -14.8295
            6   C8x C    19.4083  -17.2483
            7   N1y N    23.5374  -16.9675
            8   C1b C    21.6037  -18.5183
            9   C1y C    23.6395  -15.5891
            10  C8y C    18.0362  -14.8105
            11  C8x C    18.0106  -17.2483
            12  O1b O    24.8074  -17.9185
            13  S1a S    20.1486  -18.5248
            14  C5a C    24.8266  -14.8871
            15  C8y C    17.3214  -16.0166
            16  O2x O    17.1043  -13.7574
            17  N1b N    26.0328  -15.5763
            18  O5a O    24.8266  -13.5466
            19  O2x O    15.9620  -15.7038
            20  C1x C    15.8216  -14.3254
            21  C1b C    26.0390  -17.0186
            22  C6a C    27.3218  -17.4717
            23  O6a O    28.4578  -16.6675
            24  O6a O    27.3218  -18.9648
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    7   9 1
            25   11  15 1
            26   19  20 1
///
ENTRY       C01314                      Compound
NAME        (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-
            (S)-alanine
FORMULA     C16H20N2O6S
MASS        368.1042
ENZYME      3.4.15.1 (I)    3.4.24.11 (I)
DBLINKS     PubChem: 4529
            ChEBI: 433
            NIKKAJI: J2.732.430D
ATOM        25
            1   C1y C    20.6074  -16.3413
            2   C8y C    19.2564  -16.3288
            3   C1y C    21.2612  -17.5118
            4   C1x C    21.4479  -15.3576
            5   C8x C    18.5904  -15.1459
            6   C8x C    18.5591  -17.5054
            7   N1y N    22.5873  -17.2315
            8   C1b C    20.7071  -18.7507
            9   C1y C    22.6868  -15.8930
            10  C8y C    17.2205  -15.1273
            11  C8x C    17.1958  -17.5054
            12  O1b O    23.8262  -18.1592
            13  S1a S    19.2813  -18.7507
            14  C5a C    23.8448  -15.2081
            15  C8y C    16.5296  -16.3039
            16  O2x O    16.3178  -14.0999
            17  N1b N    25.7391  -16.0300
            18  O5a O    23.8448  -13.9024
            19  O2x O    15.1973  -15.9989
            20  C1x C    15.0664  -14.6540
            21  C1c C    26.9343  -14.8844
            22  C6a C    28.2294  -15.3327
            23  C1a C    26.9282  -13.5522
            24  O6a O    29.3376  -14.5546
            25  O6a O    28.2230  -16.8238
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   21  17 1 #Up
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25    7   9 1
            26   11  15 1
            27   19  20 1
///
ENTRY       C01315                      Compound
NAME        (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-
            oxoprolyl]glycine benzyl ester
FORMULA     C24H26N2O7S
MASS        486.1461
ENZYME      3.4.15.1 (I)    3.4.24.11 (I)
DBLINKS     PubChem: 4530
            NIKKAJI: J2.732.431B
ATOM        34
            1   C1y C    19.0148  -14.9211
            2   C8y C    17.6197  -14.9083
            3   C1y C    19.6868  -16.1243
            4   C1x C    19.8725  -13.9100
            5   C8x C    16.9349  -13.6923
            6   C8x C    16.9030  -16.1178
            7   N1y N    21.0498  -15.8362
            8   C1b C    19.1108  -17.3913
            9   C1y C    21.1459  -14.4540
            10  C8y C    15.5334  -13.6732
            11  C8x C    15.5078  -16.1178
            12  O1b O    22.2534  -16.7197
            13  S2a S    17.7220  -17.3978
            14  C5a C    22.3426  -13.7564
            15  C8y C    14.8165  -14.8827
            16  O2x O    14.5990  -12.6173
            17  C5a C    17.1524  -18.7992
            18  N1b N    23.6922  -14.5813
            19  O5a O    22.3426  -12.6158
            20  O2x O    13.4471  -14.5691
            21  C1x C    13.3128  -13.1868
            22  C1a C    15.8278  -18.7929
            23  O5a O    17.9588  -19.9320
            24  C1b C    23.6987  -16.0339
            25  C7a C    24.9850  -16.4819
            26  O7a O    26.1177  -15.6756
            27  O6a O    24.9850  -17.9086
            28  C1b C    27.3849  -16.2579
            29  C8y C    28.5176  -15.4515
            30  C8x C    29.7145  -16.1748
            31  C8x C    28.4985  -14.0436
            32  C8x C    30.9368  -15.5093
            33  C8x C    29.7654  -13.3910
            34  C8x C    30.9559  -14.1140
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 2
            31   30  32 2
            32   31  33 1
            33   32  34 1
            34    7   9 1
            35   11  15 1
            36   20  21 1
            37   33  34 2
///
ENTRY       C01316                      Compound
NAME        (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-
            oxoprolyl]-(S)-alanine benzyl ester
FORMULA     C25H28N2O7S
MASS        500.1617
ENZYME      3.4.15.1 (I)    3.4.24.11 (I)
DBLINKS     PubChem: 4531
            NIKKAJI: J2.732.432K
ATOM        35
            1   C1y C    18.1618  -15.6025
            2   C1y C    18.8271  -16.7999
            3   C8y C    16.7806  -15.5898
            4   C1x C    19.0108  -14.6013
            5   N1y N    20.1767  -16.5085
            6   C1b C    18.2569  -18.0545
            7   C8x C    16.1028  -14.3924
            8   C8x C    16.0710  -16.7872
            9   C1y C    20.2717  -15.1463
            10  O1b O    21.4375  -17.4526
            11  S2a S    16.8883  -18.0607
            12  C8y C    14.7152  -14.3670
            13  C8x C    14.6898  -16.7872
            14  C5a C    21.4564  -14.4493
            15  C5a C    16.3181  -19.4419
            16  C8y C    14.0056  -15.5707
            17  O2x O    13.7900  -13.3278
            18  N1b N    23.3065  -15.1909
            19  O5a O    21.4564  -13.1891
            20  C1a C    15.0066  -19.4419
            21  O5a O    17.2565  -20.4935
            22  O2x O    12.6496  -15.2604
            23  C1x C    12.5165  -13.8917
            24  C1c C    24.4977  -14.4240
            25  C7a C    25.7712  -14.8675
            26  C1a C    24.4977  -13.1762
            27  O7a O    26.8990  -14.0692
            28  O6a O    25.7712  -16.2107
            29  C1b C    28.1471  -14.6458
            30  C8y C    29.2687  -13.8474
            31  C8x C    30.4534  -14.5634
            32  C8x C    29.2876  -12.3268
            33  C8x C    31.6635  -13.9044
            34  C8x C    30.5041  -11.8073
            35  C8x C    31.6826  -12.5232
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1 #Up
            14   11  15 1
            15   12  16 2
            16   12  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   15  21 2
            21   16  22 1
            22   17  23 1
            23   24  18 1 #Up
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32   31  33 2
            33   32  34 1
            34   33  35 1
            35    5   9 1
            36   13  16 1
            37   22  23 1
            38   34  35 2
///
ENTRY       C01319                      Compound
NAME        Hg;
            Mercury
FORMULA     Hg
MASS        201.9706
REACTION    R02807
ENZYME      1.16.1.1        3.4.21.48 (I)
DBLINKS     CAS: 7439-97-6
            PubChem: 4533
            ChEBI: 16170
            NIKKAJI: J9.298C
ATOM        1
            1   Z   Hg    0.0000    0.0000
BOND        0
///
ENTRY       C01321                      Compound
NAME        RI
FORMULA     IR
DBLINKS     PubChem: 4534
ATOM        2
            1   X   I    22.7961  -15.9887
            2   R   R    21.4439  -16.3513
BOND        1
            1     1   2 1
///
ENTRY       C01322                      Compound
NAME        RX;
            Organic halide
FORMULA     XR
COMMENT     generic compound in reaction hierarchy
REACTION    R03522
PATHWAY     ko00480  Glutathione metabolism
ENZYME      2.5.1.18
DBLINKS     PubChem: 4535
ATOM        2
            1   R   R    24.8500  -21.1400
            2   X   X    26.0624  -20.4400
BOND        1
            1     1   2 1
///
ENTRY       C01324                      Compound
NAME        Bromide;
            Br-
FORMULA     Br
MASS        78.9183
REACTION    R03523 R07781
ENZYME      1.3.1.32        3.8.1.1
DBLINKS     CAS: 7726-95-6
            PubChem: 4536
            ChEBI: 15858
            PDB-CCD: BR
            NIKKAJI: J44.422G
ATOM        1
            1   X   Br    0.0000    0.0000 #-
BOND        0
///
ENTRY       C01326                      Compound
NAME        Hydrogen cyanide;
            HCN
FORMULA     CHN
MASS        27.0109
REACTION    R01408 R03106 R03524 R05704 R07779 R08511
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      1.4.99.5        1.14.13.50      2.5.1.18        2.8.1.2
            4.2.1.66        4.4.1.9
DBLINKS     PubChem: 4537
            ChEBI: 18407
            KNApSAcK: C00007569
            3DMET: B00275
            NIKKAJI: J2.584D
ATOM        2
            1   C3a C    -0.3241   -0.1862
            2   N3a N     0.3241    0.1862
BOND        1
            1     1   2 3
///
ENTRY       C01327                      Compound
NAME        Hydrochloric acid;
            HCl;
            Hydrogen chloride;
            Hydrochloride
FORMULA     HCl
MASS        35.9767
REMARK      Same as: D02057
REACTION    R00052 R00603 R01031 R03306 R04500 R04522 R05267 R05269
            R05276 R05284 R05287 R05367 R05368 R05369 R05370 R05371
            R05372 R05384 R05385 R05386 R05387 R05388 R05390 R05391
            R05392 R05393 R05402 R05403 R05408 R05445 R05477 R05483
            R05484 R05498 R05499 R05500 R05501 R05502 R05503 R05558
            R05572 R06834 R06840 R06848 R06966 R07092 R07093 R07094
            R07100 R07669 R07670 R07794 R09135 R09137 R09138 R09151
            R09152 R09154 R09155 R09157
ENZYME      1.3.1.32        1.3.1.63        1.8.99.-        1.11.1.10
            1.13.11.-       1.14.12.9       1.14.12.11      1.97.1.8
            1.97.1.-        2.5.1.18        3.5.99.3        3.8.1.2
            3.8.1.3         3.8.1.5         3.8.1.8         3.8.1.-
            4.5.1.1         4.5.1.2         4.5.1.3         4.5.1.-
            5.5.1.1         5.5.1.7         5.5.1.11
DBLINKS     CAS: 7647-01-0
            PubChem: 4538
            ChEBI: 17883
            NIKKAJI: J3.745A
ATOM        1
            1   X   Cl   22.1200  -16.1700
BOND        0
///
ENTRY       C01328                      Compound
NAME        HO-;
            OH-;
            Hydroxide ion
FORMULA     OH
MASS        17.0027
REACTION    R00295 R05446 R05447 R05449 R05780 R06398 R06400
ENZYME      1.8.99.3        1.14.13.-       3.5.5.8
DBLINKS     PubChem: 4539
            ChEBI: 16234
            PDB-CCD: OH
ATOM        1
            1   O0  O     0.0000    0.0000 #-
BOND        0
///
ENTRY       C01329                      Compound
NAME        Nucleoside phosphate;
            Nucleoside monophosphate;
            NMP
FORMULA     C5H10O7PR
COMMENT     R=Base
REACTION    R00334
ENZYME      2.7.4.4
DBLINKS     PubChem: 4540
            ChEBI: 17188
ATOM        14
            1   P1b P    -1.8035    0.0172
            2   O2b O    -1.0000    0.0138
            3   O1c O    -2.6069    0.0172
            4   O1c O    -1.8035    0.8138
            5   O1c O    -1.8103   -0.7897
            6   C1b C    -0.4000    0.5448
            7   C1y C     0.3586    0.2966
            8   C1y C     0.6000   -0.4724
            9   O2x O     1.0035    0.7621
            10  C1y C     1.4103   -0.4724
            11  O1a O     0.1276   -1.1172
            12  C1y C     1.6552    0.2966
            13  O1a O     1.8828   -1.1207
            14  R   R     2.3828    1.2103
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1
///
ENTRY       C01330                      Compound
NAME        Sodium;
            Na+
FORMULA     Na
MASS        22.9898
PATHWAY     ko00680  Methane metabolism
            ko02010  ABC transporters
            ko04020  Calcium signaling pathway
            ko04260  Cardiac muscle contraction
            ko04720  Long-term potentiation
            ko04730  Long-term depression
            ko04740  Olfactory transduction
            ko04742  Taste transduction
            ko04744  Phototransduction
            ko04745  Phototransduction - fly
            ko04960  Aldosterone-regulated sodium reabsorption
            ko04964  Proximal tubule bicarbonate reclamation
            ko04970  Salivary secretion
            ko04971  Gastric acid secretion
            ko04972  Pancreatic secretion
            ko05110  Vibrio cholerae infection
            ko05410  Hypertrophic cardiomyopathy (HCM)
            ko05412  Arrhythmogenic right ventricular cardiomyopathy (ARVC)
            ko05414  Dilated cardiomyopathy
ENZYME      3.6.3.9 (C)     4.1.1.3 (C)
DBLINKS     CAS: 7440-23-5
            PubChem: 4541
            ChEBI: 29101
            PDB-CCD: NA
            NIKKAJI: J1.292K
ATOM        1
            1   Z   Na    0.0000    0.0000 #+
BOND        0
///
ENTRY       C01334                      Compound
NAME        RCl
FORMULA     ClR
REACTION    R00052
ENZYME      1.11.1.10
DBLINKS     PubChem: 4542
ATOM        2
            1   X   Cl   22.6816  -15.7521
            2   R   R    21.5584  -16.5879
BOND        1
            1     1   2 1
///
ENTRY       C01335                      Compound
NAME        ROH
FORMULA     HOR
COMMENT     generic compound in reaction hierarchy
            R=alkyl group [CPD:C00069]
            R=aromatic group [CPD:C15584]
REACTION    R01383 R03526 R03527 R04122 R08360 R08362 R08613
ENZYME      1.11.1.15       1.11.1.-        1.14.14.1       2.4.1.17
            2.4.1.35        3.2.1.21        3.2.1.25
DBLINKS     PubChem: 4543
ATOM        2
            1   O1a O    22.6816  -15.7521
            2   R   R    21.5584  -16.5879
BOND        1
            1     1   2 1
///
ENTRY       C01336                      Compound
NAME        Aryl thiol;
            RSH
FORMULA     HSR
COMMENT     R=aromatic group
REACTION    R03528
ENZYME      4.4.1.13
DBLINKS     PubChem: 4544
ATOM        2
            1   S1a S    22.6816  -15.7521
            2   R   R    21.5584  -16.5879
BOND        1
            1     1   2 1
///
ENTRY       C01337                      Compound
NAME        XDP
FORMULA     C10H14N4O12P2
MASS        444.0083
DBLINKS     PubChem: 4545
            NIKKAJI: J864.156K
ATOM        28
            1   N4y N    27.3317  -15.6719
            2   C8y C    26.0295  -15.2607
            3   C1y C    26.3913  -18.1641
            4   C8x C    28.1292  -14.5815
            5   C8y C    26.0295  -13.8900
            6   N4x N    24.8395  -15.9523
            7   O2x O    25.2884  -17.3790
            8   C1y C    25.9737  -19.4600
            9   N5x N    27.3378  -13.4663
            10  C8y C    24.8395  -13.2108
            11  C8y C    23.6681  -15.2607
            12  C1y C    24.1981  -18.1641
            13  C1y C    24.6094  -19.4600
            14  O1a O    26.7713  -20.4866
            15  N4x N    23.6681  -13.8900
            16  O5x O    24.8395  -12.0687
            17  O5x O    22.4906  -15.9335
            18  C1b C    22.9084  -17.7404
            19  O1a O    23.8055  -20.4866
            20  O2b O    21.8990  -18.6438
            21  P1b P    20.5406  -18.6438
            22  O2c O    19.1887  -18.6438
            23  O1c O    20.4770  -17.2156
            24  O1c O    20.5406  -19.9959
            25  P1b P    17.8303  -18.6438
            26  O1c O    16.4784  -18.6438
            27  O1c O    17.8303  -17.2156
            28  O1c O    17.8303  -19.9959
BOND        30
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 2
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28    5   9 1
            29   11  15 1
            30   12  13 1
///
ENTRY       C01341                      Compound
NAME        E-64
FORMULA     C15H27N5O5
MASS        357.2012
ENZYME      3.4.22.15 (I)
DBLINKS     CAS: 66701-25-5
            PubChem: 4546
            ChEBI: 30270
            NIKKAJI: J22.188K
ATOM        25
            1   C1y C    -1.1310    0.3345
            2   C1y C    -1.9586    0.3345
            3   O2x O    -1.5448   -0.3759
            4   C5a C    -0.4207    0.7483
            5   C6a C    -2.6759    0.7483
            6   N1b N     0.3000    0.3345
            7   O5a O    -0.4207    1.5759
            8   O6a O    -3.3724    0.3621
            9   O6a O    -2.6897    1.6035
            10  C1c C     0.9276    0.8759
            11  C5a C     1.7000    0.5966
            12  C1b C     0.7759    1.6862
            13  N1b N     1.8586   -0.2069
            14  O5a O     2.3345    1.1345
            15  C1c C     1.4000    2.2241
            16  C1b C     1.1552   -0.6172
            17  C1a C     2.1828    1.9483
            18  C1a C     1.2517    3.0379
            19  C1b C     1.3138   -1.4448
            20  C1b C     0.6034   -1.8793
            21  C1b C     0.7690   -2.6862
            22  N1b N     0.0586   -3.1172
            23  C2c C    -0.5897   -2.5793
            24  N1a N    -1.3517   -2.8655
            25  N2a N    -0.4793   -1.7586
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9    10   6 1 #Up
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25    2   3 1
///
ENTRY       C01342                      Compound
NAME        NH4+
FORMULA     NH4
MASS        18.0344
PATHWAY     ko05120  Epithelial cell signaling in Helicobacter pylori infection
ENZYME      1.1.1.84 (C)
DBLINKS     PubChem: 4547
            ChEBI: 28938
            PDB-CCD: NH4
            NIKKAJI: J231.669B
ATOM        1
            1   N0  N     0.0000    0.0000 #+
BOND        0
///
ENTRY       C01343                      Compound
NAME        Alkylmercury;
            RHg+;
            Alkylmercury ion
FORMULA     HgR
REACTION    R03529
ENZYME      4.99.1.2
DBLINKS     PubChem: 4548
ATOM        2
            1   R   R     0.4138   -0.0069
            2   Z   Hg   -0.4138    0.0069 #+
BOND        1
            1     1   2 1
///
ENTRY       C01344                      Compound
NAME        dIDP;
            2'-Deoxyinosine-5'-diphosphate;
            2'-Deoxyinosine 5'-diphosphate
FORMULA     C10H14N4O10P2
MASS        412.0185
REACTION    R03530
PATHWAY     ko00230  Purine metabolism
ENZYME      2.7.4.6
DBLINKS     PubChem: 4549
            ChEBI: 28823
            3DMET: B01439
            NIKKAJI: J2.732.433I
ATOM        26
            1   N4y N    27.2879  -15.8929
            2   C8y C    25.9715  -15.4709
            3   C1y C    26.2550  -17.9086
            4   C8x C    28.0942  -14.7907
            5   C8y C    25.9715  -14.0914
            6   N5x N    24.7684  -16.1764
            7   O2x O    25.1275  -17.0835
            8   C1x C    25.8392  -19.1873
            9   N5x N    27.2879  -13.6633
            10  C8y C    24.7684  -13.4050
            11  C8x C    23.5842  -15.4709
            12  C1y C    24.0126  -17.8772
            13  C1y C    24.4473  -19.1873
            14  N4x N    23.5842  -14.0914
            15  O5x O    24.7684  -12.2419
            16  C1b C    22.7213  -17.4740
            17  O1a O    23.6598  -20.3085
            18  O2b O    21.7009  -18.0787
            19  P1b P    20.3278  -18.0787
            20  O2c O    18.9547  -18.0787
            21  O1c O    20.3278  -16.6356
            22  O1c O    20.3214  -19.4455
            23  P1b P    17.5878  -18.0787
            24  O1c O    16.2148  -18.0787
            25  O1c O    17.5878  -16.6356
            26  O1c O    17.5878  -19.4455
BOND        28
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   23  25 1
            25   23  26 2
            26    5   9 1
            27   11  14 1
            28   12  13 1
///
ENTRY       C01345                      Compound
NAME        dITP;
            2'-Deoxyinosine-5'-triphosphate;
            2'-Deoxyinosine 5'-triphosphate
FORMULA     C10H15N4O13P3
MASS        491.9848
REACTION    R03530 R03531
PATHWAY     ko00230  Purine metabolism
ENZYME      2.7.4.6         3.6.1.19
DBLINKS     PubChem: 4550
            ChEBI: 28807
            3DMET: B01440
            NIKKAJI: J322.120B
ATOM        30
            1   N4y N    28.6479  -15.9296
            2   C8y C    27.3339  -15.5128
            3   C1y C    27.6118  -17.9514
            4   C8x C    29.4566  -14.8241
            5   C8y C    27.3339  -14.1227
            6   N5x N    26.1273  -16.2139
            7   O2x O    26.4873  -17.1238
            8   C1x C    27.1949  -19.2338
            9   N5x N    28.6543  -13.6933
            10  C8y C    26.1273  -13.4342
            11  C8x C    24.9331  -15.5128
            12  C1y C    25.3691  -17.9261
            13  C1y C    25.8050  -19.2338
            14  N4x N    24.9331  -14.1227
            15  O5x O    26.1209  -12.2732
            16  C1b C    24.0740  -17.5217
            17  O1a O    25.0853  -20.1484
            18  O2b O    23.0506  -18.1282
            19  P1b P    21.6669  -18.1219
            20  O2c O    20.2959  -18.1219
            21  O1c O    21.6732  -16.6747
            22  O1c O    21.6605  -19.4929
            23  P1b P    18.9187  -18.1219
            24  O2c O    17.5477  -18.1219
            25  O1c O    18.9187  -16.6747
            26  O1c O    18.9187  -19.4929
            27  P1b P    16.1705  -18.1093
            28  O1c O    14.7995  -18.1093
            29  O1c O    16.1832  -16.6621
            30  O1c O    16.1641  -19.4803
BOND        32
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 2
            30    5   9 1
            31   11  14 1
            32   12  13 1
///
ENTRY       C01346                      Compound
NAME        dUDP;
            2'-Deoxyuridine 5'-diphosphate
FORMULA     C9H14N2O11P2
MASS        388.0073
REMARK
REACTION    R02018 R02098 R02330 R02331 R02332 R02372
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      1.17.4.1        2.7.1.48        2.7.4.4         2.7.4.6
            2.7.4.9         3.6.1.39
DBLINKS     PubChem: 4551
            ChEBI: 28850
            PDB-CCD: DUD
            3DMET: B01441
            NIKKAJI: J699.272B
ATOM        24
            1   N4y N     2.1310    0.3586
            2   C1y C     1.3414    0.1000
            3   C8y C     2.7517   -0.1931
            4   C8x C     2.3034    1.1690
            5   O2x O     0.6966    0.5724
            6   C1x C     1.0966   -0.7103
            7   N4x N     3.5414    0.0690
            8   O5x O     2.5897   -1.0000
            9   C8x C     3.0862    1.4345
            10  C1y C     0.0207    0.0793
            11  C1y C     0.2690   -0.7103
            12  C8y C     3.7103    0.8793
            13  C1b C    -0.7690    0.3345
            14  O1a O    -0.2207   -1.3724
            15  O5x O     4.5000    1.1379
            16  O2b O    -1.3517   -0.2414
            17  P1b P    -2.1793   -0.2414
            18  O2c O    -3.0035   -0.2414
            19  O1c O    -2.1828   -1.0655
            20  O1c O    -2.1828    0.5828
            21  P1b P    -3.8276   -0.2379
            22  O1c O    -3.8310   -1.0621
            23  O1c O    -4.6517   -0.2379
            24  O1c O    -3.8310    0.5897
BOND        25
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1 #Up
            13   11  14 1 #Down
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24    9  12 1
            25   10  11 1
///
ENTRY       C01347                      Compound
NAME        dXDP
FORMULA     C10H14N4O11P2
MASS        428.0134
DBLINKS     PubChem: 4552
            NIKKAJI: J2.732.434G
ATOM        27
            1   C8y C    25.7439  -15.2532
            2   N4y N    27.0384  -15.6640
            3   C8y C    25.7439  -13.8839
            4   N4x N    24.5549  -15.9442
            5   C1y C    26.3787  -18.1537
            6   C8x C    27.8352  -14.5749
            7   N5x N    27.0446  -13.4606
            8   C8y C    24.5549  -13.2054
            9   C8y C    23.3786  -15.2532
            10  O2x O    25.2769  -17.3633
            11  C1x C    25.9616  -19.4485
            12  N4x N    23.3786  -13.8839
            13  O5x O    24.5488  -11.9885
            14  O5x O    22.2083  -15.9254
            15  C1y C    24.1878  -18.1537
            16  C1y C    24.5986  -19.4485
            17  C1b C    22.9055  -17.7304
            18  O1a O    23.8018  -20.5376
            19  O2b O    21.8910  -18.6329
            20  P1b P    20.5403  -18.6268
            21  O2c O    19.1835  -18.6268
            22  O1c O    20.5403  -17.2061
            23  O1c O    20.5340  -19.9837
            24  P1b P    17.8328  -18.6268
            25  O1c O    16.4759  -18.6268
            26  O1c O    17.8328  -17.2061
            27  O1c O    17.8328  -19.9837
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   15  17 1 #Up
            17   16  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27    6   7 2
            28    9  12 1
            29   15  16 1
///
ENTRY       C01348                      Compound
NAME        dXTP
FORMULA     C10H15N4O14P3
MASS        507.9798
DBLINKS     PubChem: 4553
ATOM        31
            1   C8y C    27.1025  -15.2381
            2   N4y N    28.4020  -15.6505
            3   C8y C    27.1025  -13.8636
            4   N4x N    25.9092  -15.9317
            5   C1y C    27.7397  -18.1496
            6   C8x C    29.2081  -14.5572
            7   N5x N    28.4083  -13.4387
            8   C8y C    25.9092  -13.1825
            9   C8y C    24.7345  -15.2381
            10  O2x O    26.6339  -17.3562
            11  C1x C    27.3212  -19.4493
            12  N4x N    24.7345  -13.8636
            13  O5x O    25.9028  -12.0305
            14  O5x O    23.5537  -15.9128
            15  C1y C    25.5405  -18.1496
            16  C1y C    25.9528  -19.4493
            17  C1b C    24.2535  -17.7247
            18  O1a O    25.0831  -20.3326
            19  O2b O    23.2413  -18.6307
            20  P1b P    21.8791  -18.6245
            21  O2c O    20.5171  -18.6245
            22  O1c O    21.8791  -17.1987
            23  O1c O    21.9430  -19.9865
            24  P1b P    19.1613  -18.6245
            25  O2c O    17.7993  -18.6245
            26  O1c O    19.1613  -17.1987
            27  O1c O    19.1613  -19.9865
            28  P1b P    16.4373  -18.6245
            29  O1c O    15.0753  -18.6245
            30  O1c O    16.4373  -17.1987
            31  O1c O    16.4248  -19.9865
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   15  17 1 #Up
            17   16  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    6   7 2
            32    9  12 1
            33   15  16 1
///
ENTRY       C01349                      Compound
NAME        AA861;
            Docebenone
FORMULA     C21H26O3
MASS        326.1882
REMARK      Same as: D03882
ENZYME      1.13.11.34 (I)
DBLINKS     CAS: 80809-81-0
            PubChem: 4554
            ChEBI: 2340
            NIKKAJI: J20.558C
ATOM        24
            1   C2y C    27.4400  -17.9200
            2   C2y C    27.4400  -19.3200
            3   C5x C    26.2500  -17.2200
            4   C1b C    28.6300  -17.2200
            5   C5x C    26.2500  -20.0200
            6   C1a C    28.6300  -20.0200
            7   C2y C    24.9900  -17.9200
            8   O5x O    26.2500  -15.8200
            9   C1b C    29.8900  -17.9200
            10  C2y C    24.9900  -19.3200
            11  O5x O    26.2500  -21.4200
            12  C1a C    23.8000  -17.2200
            13  C1b C    31.0800  -17.2200
            14  C1a C    23.8000  -20.0200
            15  C1b C    32.2700  -17.9200
            16  C3b C    33.6700  -17.9200
            17  C3b C    35.0700  -17.9200
            18  C1b C    36.4700  -17.9200
            19  C1b C    37.7300  -17.2200
            20  C1b C    38.9200  -17.9200
            21  C3b C    40.3200  -17.9200
            22  C3b C    41.7200  -17.9200
            23  C1b C    43.1200  -17.9200
            24  O1a O    44.3100  -17.2200
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   13  15 1
            15    7  10 2
            16   15  16 1
            17   16  17 3
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 3
            23   22  23 1
            24   23  24 1
///
ENTRY       C01352                      Compound
NAME        FADH2
FORMULA     C27H35N9O15P2
MASS        787.1728
REACTION    R00408 R00807 R00848 R00924 R01175 R01257 R01279 R01741
            R02205 R02487 R02560 R02925 R02979 R03295 R03534 R03683
            R03704 R03777 R03857 R03978 R03990 R04092 R04095 R04547
            R04592 R04751 R04754 R05488 R05537 R06233 R06613 R06747
            R06943 R07220 R07888 R07892 R07896 R07934 R07950 R08092
            R08553
ENZYME      1.1.5.3         1.1.5.4         1.1.99.2        1.1.99.3
            1.1.99.13       1.1.99.21       1.3.3.6         1.3.99.1
            1.3.99.2        1.3.99.3        1.3.99.7        1.3.99.10
            1.3.99.13       1.3.99.-        1.5.99.3        1.5.-.-
            1.6.6.9         1.8.99.2        1.14.13.-       1.14.99.3
            1.17.99.5       2.1.1.74        2.1.1.148
DBLINKS     PubChem: 4556
            ChEBI: 17877
            NIKKAJI: J792.632D
ATOM        53
            1   N1y N    26.6329  -18.0800
            2   C8y C    25.4351  -17.3937
            3   C8y C    27.7997  -17.4436
            4   C1b C    27.1945  -19.3465
            5   C8y C    25.4351  -16.0211
            6   N4x N    24.2434  -18.0863
            7   C8y C    27.8247  -16.0149
            8   C8x C    29.0474  -18.0863
            9   C1c C    26.8388  -20.6505
            10  N1x N    26.6204  -15.3223
            11  C8y C    24.2434  -15.3409
            12  C8y C    23.0704  -17.3937
            13  C8x C    29.0163  -15.2973
            14  C8y C    30.2516  -17.3875
            15  C1c C    26.8388  -22.0045
            16  O1a O    28.0527  -20.6505
            17  N4x N    23.0704  -16.0211
            18  O5x O    24.2371  -13.9872
            19  O5x O    21.8912  -18.0675
            20  C8y C    30.2329  -15.9836
            21  C1a C    31.4371  -18.0550
            22  C1c C    26.8388  -23.3646
            23  O1a O    28.0527  -22.0045
            24  C1a C    31.3996  -15.2973
            25  C1b C    26.8388  -24.7185
            26  O1a O    28.0527  -23.3646
            27  O2b O    28.0118  -25.3986
            28  P1b P    29.3657  -25.3986
            29  O2c O    30.7197  -25.3986
            30  O1c O    29.3532  -26.7587
            31  O1c O    29.4232  -24.1847
            32  P1b P    32.0797  -25.3986
            33  O2b O    33.4337  -25.3986
            34  O1c O    32.0673  -26.7587
            35  O1c O    32.0859  -24.0447
            36  C1b C    34.7938  -25.4048
            37  C1y C    36.0978  -26.5403
            38  O2x O    37.1835  -25.7417
            39  C1y C    36.5282  -27.8255
            40  C1y C    38.3002  -26.5590
            41  C1y C    37.8884  -27.8255
            42  O1a O    35.7421  -28.9361
            43  N4y N    39.4857  -23.8388
            44  O1a O    38.6934  -28.9236
            45  C8y C    38.1817  -23.4270
            46  C8x C    40.2844  -22.7468
            47  C8y C    38.1817  -22.0544
            48  N5x N    36.9901  -24.1196
            49  N5x N    39.4857  -21.6301
            50  C8y C    36.9901  -21.3743
            51  C8x C    35.8170  -23.4270
            52  N5x N    35.8170  -22.0544
            53  N1a N    36.9901  -20.0142
BOND        58
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 2
            19   13  20 2
            20   14  21 1
            21   15  22 1
            22   15  23 1
            23   20  24 1
            24   22  25 1
            25   22  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   37  36 1 #Up
            37   37  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1 #Down
            42   40  43 1 #Up
            43   41  44 1 #Down
            44   43  45 1
            45   43  46 1
            46   45  47 2
            47   45  48 1
            48   46  49 2
            49   47  50 1
            50   48  51 2
            51   50  52 2
            52   50  53 1
            53    7  10 1
            54   12  17 1
            55   14  20 1
            56   40  41 1
            57   47  49 1
            58   51  52 1
///
ENTRY       C01353                      Compound
NAME        Carbonic acid;
            Dihydrogen carbonate;
            H2CO3
FORMULA     H2CO3
MASS        62.0004
REACTION    R00132 R05561 R07835
PATHWAY     ko00910  Nitrogen metabolism
            ko04964  Proximal tubule bicarbonate reclamation
            ko04966  Collecting duct acid secretion
            ko04970  Salivary secretion
            ko04971  Gastric acid secretion
            ko04972  Pancreatic secretion
ENZYME      3.5.2.15        4.2.1.1
DBLINKS     CAS: 463-79-6
            PubChem: 4557
            ChEBI: 28976
            PDB-CCD: CO3
            3DMET: B00276
            NIKKAJI: J148.096K
ATOM        4
            1   C6a C    22.1200  -16.5200
            2   O6a O    20.9101  -17.2215
            3   O6a O    23.3299  -17.2215
            4   O6a O    22.1200  -15.1171
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       C01355                      Compound
NAME        Fructan;
            beta-D-Fructan
REMARK      Same as: G10535
COMMENT     generic compound in reaction hierarchy
            Inulin [CPD:C03323]
            Levan [CPD:C06215]
REACTION    R00879
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      3.2.1.80
DBLINKS     PubChem: 4558
            ChEBI: 28796
///
ENTRY       C01356                      Compound
NAME        Lipid
REACTION    R03167
ENZYME      1.11.1.12
DBLINKS     PubChem: 4559
            ChEBI: 18059
///
ENTRY       C01358                      Compound
NAME        NH4OH;
            Ammonium hydroxide
FORMULA     NH4. OH
MASS        35.0371
REMARK      Same as: D04594
REACTION    R00787 R00789
PATHWAY     ko04964  Proximal tubule bicarbonate reclamation
ENZYME      1.7.1.4
DBLINKS     CAS: 1336-21-6
            PubChem: 4561
            ChEBI: 18219
            NIKKAJI: J95.838G
ATOM        2
            1   N0  N    20.0900  -16.9400 #+
            2   O0  O    24.0100  -16.9400 #-
BOND        0
///
ENTRY       C01359                      Compound
NAME        PQQH2;
            Reduced pyrroloquinoline-quinone
FORMULA     C14H8N2O8
MASS        332.0281
REACTION    R01019 R01873 R02415 R03535 R05062 R05120 R05121
ENZYME      1.1.2.8         1.1.99.25       1.2.99.3
DBLINKS     CAS: 79127-57-4
            PubChem: 4562
            ChEBI: 18356
            3DMET: B00277
            NIKKAJI: J264.250F
ATOM        24
            1   C8y C    25.6819  -13.8547
            2   C8y C    25.6819  -15.2543
            3   C8y C    26.8939  -15.9541
            4   C8x C    28.1060  -15.2543
            5   C8y C    28.1060  -13.8547
            6   N5x N    26.8939  -13.1550
            7   C8y C    24.4699  -13.1550
            8   C8y C    23.2578  -13.8547
            9   C8y C    23.2578  -15.2543
            10  C8y C    24.4699  -15.9541
            11  C6a C    29.3367  -13.1440
            12  O6a O    30.5415  -13.8395
            13  O6a O    29.3364  -11.7555
            14  C6a C    26.8939  -17.3534
            15  O6a O    25.6651  -18.1330
            16  O6a O    28.0891  -18.0436
            17  O1a O    24.4699  -11.7556
            18  O1a O    22.0271  -13.1440
            19  C8x C    22.2177  -16.1909
            20  C8y C    22.7871  -17.4695
            21  N4x N    24.1789  -17.3231
            22  C6a C    22.0833  -18.6880
            23  O6a O    20.7135  -18.6877
            24  O6a O    22.7880  -19.9092
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  11 1
            13   11  12 1
            14   11  13 2
            15    3  14 1
            16   14  15 1
            17   14  16 2
            18    7  17 1
            19    8  18 1
            20    9  19 1
            21   19  20 2
            22   20  21 1
            23   10  21 1
            24   20  22 1
            25   22  23 1
            26   22  24 2
///
ENTRY       C01362                      Compound
NAME        Ricin
COMMENT     Souce: Ricinus communis [TAX:3988]
            Protein biosynthesis inhibitor
DBLINKS     CAS: 9009-86-3
            PubChem: 4564
///
ENTRY       C01365                      Compound
NAME        X-Trp
FORMULA     C11H11N2O2X
MASS        203.0821
DBLINKS     PubChem: 4565
ATOM        16
            1   C8y C     0.9172    0.1828
            2   C8y C     0.1103    0.0000
            3   C8y C     1.3310   -0.5448
            4   C8x C     1.3172    0.9138
            5   C1b C    -0.5103    0.5276
            6   C8x C     0.0517   -0.8241
            7   N4x N     0.8138   -1.1414
            8   C8x C     2.1690   -0.5276
            9   C8x C     2.1517    0.9241
            10  C1c C    -1.2276    0.1276
            11  C8x C     2.5862    0.2034
            12  C6a C    -1.9379    0.5276
            13  N1b N    -1.2276   -0.7034
            14  O6a O    -2.6552    0.1172
            15  O6a O    -1.9379    1.3379
            16  X   X    -1.9483   -1.1207
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1 #Down
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16    6   7 1
            17    9  11 1
///
ENTRY       C01367                      Compound
NAME        3'-AMP;
            3'-Adenylic acid;
            3'-Adenosine monophosphate;
            Adenosine-3'-monophosphate;
            Adenosine 3'-phosphate;
            AMP 3'-phosphate
FORMULA     C10H14N5O7P
MASS        347.0631
REACTION    R01562 R03537
PATHWAY     ko00230  Purine metabolism
ENZYME      3.1.3.6         3.1.4.16
DBLINKS     CAS: 84-21-9
            PubChem: 4566
            ChEBI: 28931
            KNApSAcK: C00019350
            PDB-CCD: 3AM
            3DMET: B01442
            NIKKAJI: J36.734F
ATOM        23
            1   N4y N     1.3000    0.9034
            2   C1y C     0.8207   -0.3517
            3   C8y C     0.5862    1.1379
            4   C8x C     1.7345    1.5138
            5   C1y C     0.5966   -1.0552
            6   O2x O     0.2034    0.0966
            7   C8y C     0.5897    1.8897
            8   N5x N    -0.0724    0.7621
            9   N5x N     1.3000    2.1103
            10  C1y C    -0.1655   -1.0552
            11  O1a O     1.0379   -1.6586
            12  C1y C    -0.4034   -0.3414
            13  C8y C    -0.0621    2.2724
            14  C8x C    -0.7069    1.1724
            15  O2b O    -0.5966   -1.6655
            16  C1b C    -1.1172   -0.1207
            17  N5x N    -0.7207    1.8966
            18  N1a N    -0.0586    3.0241
            19  P1b P    -0.5966   -2.4138
            20  O1a O    -1.8690   -0.1207
            21  O1c O    -1.3483   -2.4138
            22  O1c O     0.1517   -2.4138
            23  O1c O    -0.5966   -3.1655
BOND        25
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23    7   9 1
            24   10  12 1
            25   14  17 1
///
ENTRY       C01368                      Compound
NAME        3'-UMP;
            Uridine 3'-monophosphate;
            Uridine 3'-phosphate
FORMULA     C9H13N2O9P
MASS        324.0359
REACTION    R01877 R03538
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      3.1.3.6         3.1.4.16
DBLINKS     CAS: 35170-03-7
            PubChem: 4567
            ChEBI: 28895
            PDB-CCD: U3P
            3DMET: B01443
            NIKKAJI: J150.311A
ATOM        21
            1   C1y C     0.4862   -0.2931
            2   N4y N     1.1517    1.1897
            3   C1y C     0.2655   -0.9966
            4   O2x O    -0.1276    0.1586
            5   C8y C     0.5069    1.5793
            6   C8x C     1.8138    1.5793
            7   C1y C    -0.4862   -0.9966
            8   O1a O     0.7069   -1.6000
            9   C1y C    -0.7276   -0.2793
            10  N4x N     0.5069    2.3379
            11  O5x O    -0.1448    1.2069
            12  C8x C     1.8138    2.3379
            13  O2b O    -0.9241   -1.6069
            14  C1b C    -1.4414   -0.0552
            15  C8y C     1.1552    2.7103
            16  P1b P    -0.9276   -2.3552
            17  O1a O    -1.9966   -0.5621
            18  O5x O     1.1517    3.4621
            19  O1c O    -1.6793   -2.3517
            20  O1c O    -0.1793   -2.3552
            21  O1c O    -0.9276   -3.1069
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Down
            13    9  14 1 #Up
            14   10  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 1
            20   16  21 2
            21    7   9 1
            22   12  15 1
///
ENTRY       C01370                      Compound
NAME        Aldose
FORMULA     C2H3O2R
REACTION    R02819 R02820
ENZYME      1.1.1.21
DBLINKS     PubChem: 4568
            ChEBI: 15693
ATOM        5
            1   C1c C    22.0814  -16.5182
            2   C4a C    22.0814  -15.1220
            3   O1a O    23.4840  -16.5182
            4   R   R    22.0814  -17.9210
            5   O4a O    20.8717  -14.4206
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
///
ENTRY       C01371                      Compound
NAME        Alkane;
            RH
FORMULA     HR
REACTION    R00052 R02281 R03529 R04122
PATHWAY     ko00071  Fatty acid metabolism
ENZYME      1.11.1.10       1.14.14.1       1.14.15.3       4.99.1.2
DBLINKS     PubChem: 4569
            ChEBI: 18310
ATOM        1
            1   R   R    27.1600  -21.3500
BOND        0
///
ENTRY       C01372                      Compound
NAME        Alkene
FORMULA     C2H2R2
REACTION    R02823
ENZYME      1.14.13.25
DBLINKS     PubChem: 4570
            ChEBI: 32878
ATOM        4
            1   C2b C    -0.3586    0.2034
            2   C2b C     0.3586   -0.2034
            3   R   R    -1.0793   -0.2034
            4   R   R     1.0793    0.2034
BOND        3
            1     1   2 2
            2     1   3 1
            3     2   4 1
///
ENTRY       C01373                      Compound
NAME        Cation
ENZYME      2.3.2.8 (C)
DBLINKS     PubChem: 4571
            ChEBI: 36916
///
ENTRY       C01375            PKNRP     Compound
NAME        Tacrolimus;
            FK506;
            FK 506
FORMULA     C44H69NO12
MASS        803.482
SEQUENCE    0 Ska  1 Mtk  2 Mtk  3 Man  4 Pyd  5 Mte  6 Mte  7 Mak  8 Mae
            9 Mtn  10 Man  11 Pip
  GENE      0-4 fkbB [UP:Q9ZGA4]; 5-6 fkbC; 7-10 fkbA [UP:P95814]; 11 fkbP
            [UP:Q9ZGA6]
  ORGANISM  Streptomyces sp. MA6548
REMARK      Same as: D08556
COMMENT     Source: Streptomyces tsukubaensis [TAX:83656]
PATHWAY     map01052  Type I polyketide structures
ENZYME      3.1.3.16 (I)    5.2.1.8 (I)
DBLINKS     CAS: 104987-11-3
            PubChem: 4572
            LIPIDMAPS: LMPK04000003
            PDB-CCD: FK5
            3DMET: B01444
            NIKKAJI: J313.679E
ATOM        57
            1   C2c C    19.9500  -13.0200
            2   C2b C    19.9500  -11.6200
            3   C1y C    18.7600  -10.9200
            4   C1x C    18.7600   -9.5200
            5   C1x C    17.5000   -8.8200
            6   C1y C    16.3100   -9.5200
            7   C1y C    16.3100  -10.9200
            8   C1x C    17.5000  -11.6200
            9   O2a O    15.1200  -11.6200
            10  O1a O    15.1200   -8.8200
            11  C1a C    13.9300  -10.9200
            12  C1c C    21.1400  -13.7200
            13  C1a C    18.7600  -13.7200
            14  C1c C    22.3300  -13.0200
            15  C1c C    23.5200  -13.7200
            16  C1b C    23.5200  -15.1200
            17  C5a C    24.8500  -15.6800
            18  C1c C    25.4800  -17.0100
            19  C2b C    24.7800  -18.2700
            20  C2c C    23.5200  -18.9700
            21  C1a C    22.3300  -18.2700
            22  C1b C    23.5200  -20.3700
            23  C1c C    22.3300  -21.0700
            24  C1a C    21.1400  -20.3700
            25  C1b C    23.0300  -22.2600
            26  C1c C    22.0500  -23.3100
            27  C1y C    20.7200  -22.9600
            28  C1y C    19.7400  -23.9400
            29  C1x C    18.4100  -23.5900
            30  C1y C    18.0600  -22.2600
            31  C1z C    19.0400  -21.2800
            32  O2x O    20.3700  -21.6300
            33  O2a O    20.0900  -25.2700
            34  O2a O    22.4000  -24.6400
            35  C1a C    23.7300  -25.0600
            36  C1a C    19.1100  -26.2500
            37  O1a O    20.2300  -20.6500
            38  C5a C    18.3400  -20.0900
            39  C5a C    19.0400  -18.8300
            40  N1y N    18.3400  -17.6400
            41  C1x C    16.9400  -17.6400
            42  C1y C    19.0400  -16.4500
            43  C1x C    18.3400  -15.1900
            44  C1x C    16.9400  -15.1900
            45  C1x C    16.2400  -16.3800
            46  O5a O    20.4399  -18.8128
            47  O5a O    16.9401  -20.1072
            48  C1a C    16.7085  -21.8946
            49  C7a C    20.4400  -16.4500
            50  O6a O    21.1400  -17.6624
            51  O7a O    21.1400  -15.2376
            52  C1a C    22.3300  -11.6200
            53  O1a O    24.7353  -13.0249
            54  O5a O    25.8880  -14.9486
            55  C1b C    26.8793  -17.0553
            56  C2b C    27.6074  -15.8838
            57  C2a C    28.9795  -15.8586
BOND        60
            1     1   2 2
            2     3   2 1 #Up
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   8 1
            9     7   9 1 #Up
            10    6  10 1 #Down
            11    9  11 1
            12    1  12 1
            13    1  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   20  22 1
            23   22  23 1
            24   23  24 1 #Up
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  27 1
            34   28  33 1 #Up
            35   26  34 1 #Down
            36   34  35 1
            37   33  36 1
            38   31  37 1 #Up
            39   31  38 1
            40   38  39 1
            41   41  40 1
            42   40  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   41  45 1
            47   39  40 1
            48   39  46 2
            49   38  47 2
            50   30  48 1 #Up
            51   42  49 1
            52   49  50 2
            53   49  51 1
            54   12  51 1 #Down
            55   14  52 1 #Down
            56   15  53 1 #Up
            57   17  54 2
            58   18  55 1 #Down
            59   55  56 1
            60   56  57 2
///
ENTRY       C01378                      Compound
NAME        Fustin;
            2,3-Dihydrofisetin
FORMULA     C15H12O6
MASS        288.0634
REMARK
REACTION    R07997 R07999 R08001 R08032
PATHWAY     ko00941  Flavonoid biosynthesis
ENZYME      1.1.1.219       1.14.11.9       1.14.13.21
DBLINKS     CAS: 20725-03-5
            PubChem: 4573
            ChEBI: 5202
            KNApSAcK: C00000963
            3DMET: B01445
            NIKKAJI: J231.369C
ATOM        21
            1   C8y C     8.4700  -21.9100
            2   C8x C     8.4700  -23.3100
            3   C8x C     9.6824  -24.0100
            4   C8y C    10.8949  -23.3100
            5   C8y C    10.8949  -21.9100
            6   C8x C     9.6824  -21.2100
            7   C5x C    12.1073  -24.0100
            8   C1y C    13.3197  -23.3100
            9   C1y C    13.3197  -21.9100
            10  O2x O    12.1073  -21.2100
            11  C8y C    14.5173  -21.2185
            12  C8x C    15.7056  -21.9045
            13  C8y C    16.9180  -21.2045
            14  C8y C    16.9180  -19.8045
            15  C8x C    15.7297  -19.1185
            16  C8x C    14.5173  -19.8185
            17  O1a O    18.1444  -19.0963
            18  O1a O    18.1492  -21.9155
            19  O5x O    12.1073  -25.4100
            20  O1a O     7.2576  -21.2100
            21  O1a O    14.5173  -24.0015
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1 #Down
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   11  16 1
            19   14  17 1
            20   13  18 1
            21    7  19 2
            22    1  20 1
            23    8  21 1 #Up
///
ENTRY       C01380                      Compound
NAME        Ethylene glycol;
            1,2-Ethanediol;
            Ethane-1,2-diol
FORMULA     C2H6O2
MASS        62.0368
REACTION    R01781 R05842
PATHWAY     ko00625  Tetrachloroethene degradation
            ko00630  Glyoxylate and dicarboxylate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.77        3.3.2.10
DBLINKS     CAS: 107-21-1
            PubChem: 4575
            ChEBI: 30742
            KNApSAcK: C00007409
            PDB-CCD: EDO
            3DMET: B00278
            NIKKAJI: J4.061D
ATOM        4
            1   C1b C    28.1392  -16.3327
            2   C1b C    29.5408  -16.3327
            3   O1a O    27.4444  -17.5473
            4   O1a O    30.2356  -17.5473
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1
///
ENTRY       C01382                      Compound
NAME        Iodine;
            I2
FORMULA     I2
MASS        253.8089
REMARK      Same as: D00108
REACTION    R02810 R03539 R03973 R08520 R08521
PATHWAY     ko05320  Autoimmune thyroid disease
ENZYME      1.11.1.8
DBLINKS     CAS: 7553-56-2
            PubChem: 4577
            ChEBI: 17606
            3DMET: B00279
            NIKKAJI: J44.423E
ATOM        2
            1   X   I    26.7400  -17.2900
            2   X   I    28.1400  -17.2900
BOND        1
            1     1   2 1
///
ENTRY       C01383                      Compound
NAME        Ketose
FORMULA     C6H12O6
MASS        180.0634
DBLINKS     PubChem: 4578
ATOM        12
            1   C1c C    21.9473  -16.8813
            2   C5a C    21.9539  -15.4781
            3   C1c C    21.9473  -18.2845
            4   O1a O    23.2169  -16.8813
            5   C1c C    21.9851  -14.0491
            6   O5a O    23.2547  -15.4522
            7   C1b C    21.9473  -19.6941
            8   O1a O    23.2224  -18.2845
            9   C1b C    21.9851  -12.6459
            10  O1a O    23.3247  -14.0491
            11  O1a O    23.1694  -20.3990
            12  O1a O    20.7694  -11.9410
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
///
ENTRY       C01384                      Compound
NAME        Maleic acid;
            Maleate;
            cis-Butenedioic acid
FORMULA     C4H4O4
MASS        116.011
REACTION    R01087 R02419 R03540
PATHWAY     ko00650  Butanoate metabolism
            ko00760  Nicotinate and nicotinamide metabolism
ENZYME      3.5.1.107       4.2.1.31        5.2.1.1
DBLINKS     CAS: 110-16-7
            PubChem: 4579
            ChEBI: 18300
            KNApSAcK: C00007417
            PDB-CCD: MAE
            3DMET: B00280
            NIKKAJI: J2.446E
ATOM        8
            1   C6a C    23.6141  -16.1638
            2   C2b C    22.9328  -14.9884
            3   O6a O    23.0090  -17.4154
            4   O6a O    24.9772  -16.1575
            5   C2b C    21.3010  -14.9946
            6   C6a C    20.6259  -16.1762
            7   O6a O    19.2628  -16.1762
            8   O6a O    21.3136  -17.4216
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
///
ENTRY       C01386                      Compound
NAME        NH2Mec;
            7-Amino-4-methylcoumarin
FORMULA     C10H9NO2
MASS        175.0633
DBLINKS     CAS: 26093-31-2
            PubChem: 4580
            PDB-CCD: MCM
            NIKKAJI: J150.531I
ATOM        13
            1   C8y C     3.8750  -11.2125
            2   C8x C     3.8750  -12.0375
            3   C8x C     4.5912  -12.4500
            4   C8x C     4.5912  -10.8000
            5   C8y C     5.3032  -11.2125
            6   C8y C     5.2997  -12.0375
            7   C8y C     6.0124  -12.4530
            8   C8x C     6.7286  -12.0436
            9   C8y C     6.7321  -11.2186
            10  O7x O     6.0194  -10.8031
            11  O6a O     7.4483  -10.8092
            12  C1a C     6.0089  -13.2780
            13  N1a N     3.1607  -10.7996
BOND        14
            1     3   6 1
            2     5   4 1
            3     4   1 2
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 1
            9    10   5 1
            10    9  11 2
            11    1   2 1
            12    7  12 1
            13    2   3 2
            14    1  13 1
///
ENTRY       C01387                      Compound
NAME        Octane;
            n-Octane
FORMULA     C8H18
MASS        114.1409
REMARK
REACTION    R02879
ENZYME      1.14.15.3
DBLINKS     CAS: 111-65-9
            PubChem: 4581
            ChEBI: 17590
            LIPIDMAPS: LMFA11000002
            PDB-CCD: OCT
            3DMET: B00281
            NIKKAJI: J10.709C
ATOM        8
            1   C1b C    28.2318  -16.5891
            2   C1b C    29.4482  -17.2909
            3   C1b C    27.0213  -17.2909
            4   C1b C    30.6587  -16.5891
            5   C1b C    25.8107  -16.5891
            6   C1b C    31.8693  -17.2909
            7   C1a C    24.6001  -17.2909
            8   C1a C    33.0799  -16.5891
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
///
ENTRY       C01389                      Compound
NAME        Phytol
FORMULA     C20H40O
MASS        296.3079
REMARK
REACTION    R05618 R09068
ENZYME      3.1.1.14
DBLINKS     CAS: 7541-49-3 150-86-7
            PubChem: 4582
            ChEBI: 17327
            LIPIDMAPS: LMPR0104010002
            KNApSAcK: C00003467
            3DMET: B01446
            NIKKAJI: J541.931J J6.120D
ATOM        21
            1   C1c C     0.8483    0.0207
            2   C1b C     0.1379   -0.3966
            3   C1b C     1.5655   -0.3966
            4   C1a C     0.8483    0.8483
            5   C1b C    -0.5759    0.0207
            6   C1b C     2.2828    0.0207
            7   C1b C    -1.2966   -0.3966
            8   C1b C     2.9931   -0.3966
            9   C1c C    -2.0069    0.0207
            10  C2c C     3.7103    0.0207
            11  C1b C    -2.7241   -0.3966
            12  C1a C    -2.0069    0.8483
            13  C2b C     4.4207   -0.3966
            14  C1a C     3.7103    0.8483
            15  C1b C    -3.4345    0.0207
            16  C1b C     5.1379    0.0207
            17  C1b C    -4.1517   -0.3966
            18  O1a O     5.8517   -0.3966
            19  C1c C    -4.8655    0.0207
            20  C1a C    -5.5793   -0.3966
            21  C1a C    -4.8655    0.8483
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1 #Up
            12   10  13 2
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   19  21 1
///
ENTRY       C01390                      Compound
NAME        Prenol;
            3-Methyl-2-buten-1-ol
FORMULA     C5H10O
MASS        86.0732
DBLINKS     CAS: 556-82-1
            PubChem: 4583
            ChEBI: 16019
            3DMET: B00282
            NIKKAJI: J11.528B
ATOM        6
            1   C2b C    -0.1207   -0.3448
            2   C2c C     0.5966    0.0690
            3   C1b C    -0.8345    0.0690
            4   C1a C     1.3103   -0.3448
            5   C1a C     0.5966    0.8931
            6   O1a O    -1.5483   -0.3448
BOND        5
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
///
ENTRY       C01392                      Compound
NAME        alpha-Tubulin;
            C-terminal-tyrosinated alpha-Tubulin
FORMULA     C11H13N2O4R(C2H2NOR)n
REACTION    R04730
ENZYME      6.3.2.25
DBLINKS     PubChem: 4584
ATOM        23
            1   N1a N    33.7400  -22.6800
            2   C1c C    34.9300  -21.9800
            3   C5a C    36.1900  -22.6800
            4   N1b N    37.3800  -21.9800
            5   O5a O    36.1900  -24.0800
            6   C1c C    38.5700  -22.6800
            7   R   R    38.5700  -24.0800
            8   C5a C    39.8300  -21.9800
            9   O5a O    39.8300  -20.5800
            10  N1b N    41.0200  -22.6800
            11  R   R    34.9300  -20.5800
            12  C1c C    42.2324  -21.9800
            13  C6a C    43.4449  -22.6800
            14  O6a O    44.6573  -21.9800
            15  O6a O    43.4449  -24.0800
            16  C1b C    42.2324  -20.5800
            17  C8y C    43.4448  -19.8800
            18  C8x C    44.6760  -20.5910
            19  C8x C    45.8885  -19.8912
            20  C8y C    45.8887  -18.4912
            21  C8x C    44.6576  -17.7802
            22  C8x C    43.4450  -18.4800
            23  O1a O    47.1012  -17.7912
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     6   7 1 #Down
            7     6   8 1
            8     8   9 2
            9     8  10 1
            10    2  11 1 #Up
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   12  16 1 #Up
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   17  22 1
            23   20  23 1
BRACKET     1    36.0500  -24.9900   36.0500  -20.5100
            1    38.6400  -20.5100   38.6400  -24.9900
            1  n
  ORIGINAL  1    3   4   5   6   7
  REPEAT    1
///
ENTRY       C01394                      Compound
NAME        Xylose
FORMULA     C5H10O5
MASS        150.0528
REACTION    R07152
ENZYME      1.1.3.41
DBLINKS     CAS: 25990-60-7
            PubChem: 4585
            ChEBI: 18222
            KNApSAcK: C00007290
            PDB-CCD: XYS
            NIKKAJI: J2.806A
ATOM        10
            1   C1y C    24.8860  -19.3937
            2   C1y C    26.1010  -18.6866
            3   C1y C    23.6708  -18.6866
            4   O1a O    24.8860  -20.7888
            5   C1y C    26.1010  -17.2915
            6   O1a O    27.3160  -19.3937
            7   C1x C    23.6708  -17.2915
            8   O1a O    22.4752  -19.3937
            9   O2x O    24.8860  -16.5907
            10  O1a O    27.3160  -16.5907
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7   9 1
///
ENTRY       C01396                      Compound
NAME        5S-rRNA
DBLINKS     PubChem: 4586
///
ENTRY       C01397                      Compound
NAME        AACOCF3
FORMULA     C21H31F3O
MASS        356.2327
ENZYME      3.1.1.4 (I)
DBLINKS     PubChem: 4587
            ChEBI: 2341
            NIKKAJI: J746.027I
ATOM        25
            1   C2b C    -1.7103    1.6621
            2   C1b C    -0.9897    1.2552
            3   C2b C    -2.4276    1.2448
            4   C1b C    -0.2759    1.6690
            5   C1b C    -2.4276    0.4103
            6   C1b C     0.4414    1.2586
            7   C2b C    -3.1276   -0.0069
            8   C5a C     1.1517    1.6690
            9   C2b C    -3.1276   -0.8310
            10  C1d C     1.8621    1.2897
            11  O5a O     1.1414    2.4621
            12  C1b C    -2.3931   -1.2414
            13  X   F     1.4414    0.4897
            14  X   F     2.5621    1.7069
            15  X   F     2.3897    0.5034
            16  C2b C    -1.7000   -0.8172
            17  C2b C    -0.9793   -1.2172
            18  C1b C    -0.9793   -2.0310
            19  C2b C    -0.2828   -2.4379
            20  C2b C     0.4241   -2.0103
            21  C1b C     0.4241   -1.2034
            22  C1b C     1.0862   -0.7862
            23  C1b C     1.8000   -1.1724
            24  C1b C     2.4897   -0.7379
            25  C1a C     3.2069   -1.1241
BOND        24
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
///
ENTRY       C01398                      Compound
NAME        Acyloin
FORMULA     C2H2O2R2
DBLINKS     PubChem: 4588
ATOM        6
            1   C1c C    -0.3552    0.2034
            2   C5a C     0.3586   -0.2034
            3   O1a O    -0.3552    1.0310
            4   R   R    -1.0759   -0.2034
            5   O5a O     0.3586   -1.0310
            6   R   R     1.0724    0.2034
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
///
ENTRY       C01399                      Compound
NAME        Agarose
FORMULA     (C12H18O9)n
DBLINKS     CAS: 9012-36-6
            PubChem: 4589
            ChEBI: 2511
ATOM        23
            1   C1y C     1.0897   -0.4345
            2   C1y C     1.5586    0.2207
            3   C1y C     1.6965   -0.2310
            4   O2a O     0.3138   -0.2276
            5   O2x O     1.5586    1.0241
            6   C1y C     2.3138   -0.0379
            7   C1x C     2.0724    0.7690
            8   O2x O     2.6103   -0.5103
            9   C1y C    -0.4586   -0.4414
            10  C1x C     3.0138    0.2172
            11  O1a O     2.3241   -1.3103
            12  C1y C    -1.0448   -0.1379
            13  O2x O    -0.9414    0.5379
            14  Z   *     4.2724   -0.1138
            15  C1y C    -2.0276   -0.5621
            16  O1a O    -0.8552   -1.0035
            17  C1y C    -1.7966   -0.1000
            18  C1y C    -2.3897    0.1552
            19  O1a O    -2.8586   -0.1690
            20  C1b C    -2.2034    0.6000
            21  O1a O    -2.6517    0.8276
            22  Z   *    -3.9621   -0.1655
            23  O1a O    -1.8035    1.2966
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23    5   7 1
            24    8  10 1
            25   17  18 1
BRACKET     1    -3.4172   -0.6000   -3.4172    0.3000
            1     3.5207    0.5000    3.5207   -0.3724
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  15  16  17
            1   18  19  20  21  23
  REPEAT    1
///
ENTRY       C01401                      Compound
NAME        Alanine;
            2-Aminopropionic acid;
            2-Aminopropanoic acid
FORMULA     C3H7NO2
MASS        89.0477
REACTION    R03542 R05840
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      3.5.5.1
DBLINKS     CAS: 302-72-7
            PubChem: 4590
            ChEBI: 16449
            3DMET: B04793
            NIKKAJI: J44.439A
ATOM        6
            1   O6a O    22.7503  -15.7507
            2   C6a C    23.9627  -15.0506
            3   C1c C    25.1753  -15.7507
            4   C1a C    26.3878  -15.0506
            5   O6a O    23.9627  -13.6508
            6   N1a N    25.1753  -17.1506
BOND        5
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       C01402                      Compound
NAME        Anilide
FORMULA     C7H6NOR
REACTION    R01862
ENZYME      3.5.1.13
DBLINKS     PubChem: 4591
            ChEBI: 13248
ATOM        10
            1   C8y C    21.4998  -16.5137
            2   C8x C    20.2897  -17.2115
            3   C8x C    22.7164  -17.2115
            4   N1b N    21.4933  -15.1242
            5   C8x C    20.2897  -18.6201
            6   C8x C    22.7164  -18.6201
            7   C5a C    22.6971  -14.4199
            8   C8x C    21.4998  -19.3310
            9   O5a O    22.6908  -13.1003
            10  R   R    23.9073  -15.1177
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     7  10 1
            10    6   8 1
///
ENTRY       C01403                      Compound
NAME        Anisole;
            Methoxybenzene;
            Methyl phenyl ether;
            Phenol methyl ether
FORMULA     C7H8O
MASS        108.0575
REACTION    R01239
ENZYME      2.1.1.25
DBLINKS     CAS: 100-66-3
            PubChem: 4592
            ChEBI: 16579
            3DMET: B00283
            NIKKAJI: J4.012F
ATOM        8
            1   C8y C    22.1065  -15.8363
            2   C8x C    20.9047  -16.5268
            3   C8x C    23.3278  -16.5268
            4   O2a O    22.1002  -14.5824
            5   C8x C    20.9047  -17.9333
            6   C8x C    23.3278  -17.9333
            7   C1a C    23.3022  -13.8856
            8   C8x C    22.1065  -18.6493
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     6   8 1
///
ENTRY       C01404                      Compound
NAME        Arg-OEt
FORMULA     C8H18N4O2
MASS        202.143
DBLINKS     PubChem: 4593
            NIKKAJI: J313.918B
ATOM        14
            1   C1c C    23.8072  -16.7013
            2   C7a C    25.1197  -16.2294
            3   C1b C    22.6369  -15.9125
            4   N1a N    23.8007  -18.2324
            5   O7a O    26.2705  -17.0438
            6   O6a O    25.1197  -15.0493
            7   C1b C    21.3181  -16.3844
            8   C1b C    26.2822  -18.3887
            9   C1b C    20.4324  -15.3049
            10  C1a C    27.3619  -19.2551
            11  N1b N    19.0617  -15.5375
            12  C2c C    18.3764  -14.3027
            13  N1a N    17.0122  -14.2639
            14  N2a N    19.0434  -13.1379
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
///
ENTRY       C01405                      Compound
NAME        Aspirin;
            Acetylsalicylic acid;
            2-Acetoxybenzenecarboxylic acid;
            Acetylsalicylate
FORMULA     C9H8O4
MASS        180.0423
REMARK      Same as: D00109
REACTION    R02942
ENZYME      1.14.99.1 (I)   3.1.1.55
DBLINKS     CAS: 50-78-2
            PubChem: 4594
            ChEBI: 15365
            PDB-CCD: AIN
            3DMET: B00284
            NIKKAJI: J2.300K
ATOM        13
            1   C8y C    20.2981  -15.8105
            2   C8y C    21.5226  -16.5029
            3   C8x C    19.0928  -16.5029
            4   C6a C    20.2981  -14.6927
            5   C8x C    21.5226  -17.9133
            6   O7a O    22.7278  -15.8040
            7   C8x C    19.0928  -17.9133
            8   O6a O    21.5033  -13.9940
            9   O6a O    19.0863  -14.0004
            10  C8x C    20.2981  -18.6250
            11  C7a C    23.9396  -16.4964
            12  C1a C    25.1450  -15.7977
            13  O6a O    23.9396  -17.9642
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 2
///
ENTRY       C01406                      Compound
NAME        Azocoll
DBLINKS     CAS: 53092-90-3
            PubChem: 4595
///
ENTRY       C01407                      Compound
NAME        Benzene
FORMULA     C6H6
MASS        78.047
REACTION    R03543 R05536
PATHWAY     ko00626  Naphthalene and anthracene degradation
ENZYME      1.14.12.3
DBLINKS     CAS: 71-43-2
            PubChem: 4596
            ChEBI: 16716
            3DMET: B00285
            NIKKAJI: J2.375B
ATOM        6
            1   C8x C    20.9141  -15.4681
            2   C8x C    20.9141  -16.8719
            3   C8x C    22.1137  -14.7726
            4   C8x C    22.1137  -17.5802
            5   C8x C    23.3324  -15.4681
            6   C8x C    23.3324  -16.8719
BOND        6
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   6 2
///
ENTRY       C01408                      Compound
NAME        Benzoin;
            2-Hydroxy-1,2-diphenylethanone;
            Benzoin tincture
FORMULA     C14H12O2
MASS        212.0837
REACTION    R00027
ENZYME      4.1.2.38
DBLINKS     CAS: 119-53-9
            PubChem: 4597
            ChEBI: 17682
            3DMET: B00286
            NIKKAJI: J20.621K
ATOM        16
            1   C8y C    29.1900  -17.8489
            2   C1c C    27.9786  -18.5511
            3   C8x C    30.3957  -18.5511
            4   C8x C    29.1843  -16.4502
            5   C5a C    26.7672  -17.8489
            6   O1a O    27.9786  -19.9498
            7   C8x C    31.6072  -17.8489
            8   C8x C    30.3957  -15.7479
            9   C8y C    25.5557  -18.5511
            10  O5a O    26.7672  -16.4502
            11  C8x C    31.6072  -16.4502
            12  C8x C    24.3385  -17.8489
            13  C8x C    25.5557  -19.9498
            14  C8x C    23.1271  -18.5511
            15  C8x C    24.3385  -20.6521
            16  C8x C    23.1271  -19.9498
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 2
            11    9  12 2
            12    9  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 2
            16    8  11 1
            17   15  16 1
///
ENTRY       C01410                      Compound
NAME        Boc-Asn;
            N-alpha-Boc-L-asparagine
FORMULA     C9H16N2O5
MASS        232.1059
DBLINKS     CAS: 7536-55-2
            PubChem: 4598
            ChEBI: 3146
            NIKKAJI: J307.866C
ATOM        16
            1   C1c C    24.5000  -16.0300
            2   N1b N    24.5000  -17.5700
            3   C6a C    23.3100  -15.4700
            4   C7a C    23.3100  -18.2700
            5   O6a O    22.1200  -16.1700
            6   O6a O    23.3100  -14.2100
            7   O7a O    22.1200  -17.5700
            8   O6a O    23.3100  -19.7400
            9   C1d C    20.9300  -18.2700
            10  C1b C    25.7124  -15.3300
            11  C5a C    26.9249  -16.0300
            12  N1a N    28.1373  -15.3300
            13  O5a O    26.9249  -17.4298
            14  C1a C    19.7119  -17.5799
            15  C1a C    20.9414  -19.6700
            16  C1a C    19.7233  -18.9798
BOND        15
            1     1   2 1 #Down
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     7   9 1
            9     1  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13    9  14 1
            14    9  15 1
            15    9  16 1
///
ENTRY       C01411                      Compound
NAME        Borneol
FORMULA     C10H18O
MASS        154.1358
REMARK
DBLINKS     CAS: 507-70-0
            PubChem: 4599
            ChEBI: 28093
            KNApSAcK: C00003028
            3DMET: B04794
            NIKKAJI: J447.711A
ATOM        11
            1   C1z C    11.0629  -10.6189
            2   C1z C    11.4714  -10.0107
            3   C1y C    10.3046  -11.0232
            4   C1x C    11.9529  -10.7732
            5   C1a C    10.8363  -10.0609
            6   C1y C    11.4714  -11.3008
            7   C1a C    11.2172   -9.4754
            8   C1a C    11.9026   -9.7296
            9   C1x C    10.7089  -11.8594
            10  O1a O     9.8279  -11.5316
            11  C1x C    12.3841  -11.5549
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6   9 1
            12    6  11 1
///
ENTRY       C01412                      Compound
NAME        Butanal;
            Butyraldehyde
FORMULA     C4H8O
MASS        72.0575
REACTION    R01172 R01173 R03544 R03545
PATHWAY     ko00650  Butanoate metabolism
ENZYME      1.1.1.-         1.2.1.10        1.2.1.57
DBLINKS     CAS: 123-72-8
            PubChem: 4600
            ChEBI: 15743
            3DMET: B00287
            NIKKAJI: J2.501A
ATOM        5
            1   C1b C    22.1200  -16.5172
            2   C1b C    20.9084  -15.8212
            3   C4a C    23.3316  -15.8212
            4   C1a C    19.6905  -16.5172
            5   O4a O    24.5495  -16.5172
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2
///
ENTRY       C01413                      Compound
NAME        Cadmium;
            Cd2+
FORMULA     Cd
MASS        113.9034
ENZYME      2.5.1.54 (C)    3.4.13.20 (C)
DBLINKS     CAS: 7440-43-9
            PubChem: 4601
            ChEBI: 48775
            PDB-CCD: CD
            NIKKAJI: J3.731A
ATOM        1
            1   Z   Cd   14.7467  -10.7800 #2+
BOND        0
///
ENTRY       C01414                      Compound
NAME        Casbene
FORMULA     C20H32
MASS        272.2504
REMARK
REACTION    R02064
PATHWAY     ko00904  Diterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.2.3.8
DBLINKS     CAS: 24286-51-9
            PubChem: 4602
            ChEBI: 17695
            LIPIDMAPS: LMPR0104290001
            KNApSAcK: C00000864
            3DMET: B04795
            NIKKAJI: J244.553K
ATOM        20
            1   C1y C    24.7572  -17.1831
            2   C1y C    24.4254  -15.8323
            3   C1z C    25.7587  -16.2050
            4   C1x C    23.5752  -17.9284
            5   C2x C    23.0337  -15.7391
            6   C1a C    27.1445  -16.5779
            7   C1a C    26.8475  -15.3315
            8   C1x C    22.5039  -17.0317
            9   C2y C    22.4689  -14.4465
            10  C2y C    21.2172  -17.5848
            11  C1x C    21.1647  -13.9226
            12  C1a C    23.4471  -13.4450
            13  C2x C    19.9128  -17.0725
            14  C1a C    21.2403  -19.1223
            15  C1x C    19.8022  -14.5164
            16  C1x C    18.8590  -17.9924
            17  C2x C    19.3655  -15.7857
            18  C1x C    17.6596  -17.2763
            19  C2y C    17.9681  -15.9079
            20  C1a C    17.0482  -14.8541
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 2
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   19  20 1
            20    2   3 1
            21   18  19 1
///
ENTRY       C01416                      Compound
NAME        Cocaine;
            l-Cocain;
            beta-Cocain
FORMULA     C17H21NO4
MASS        303.1471
REMARK      Same as: D00110
COMMENT     Source: Erythroxylum coca [TAX:289672]
REACTION    R06727 R06728 R06745 R08430
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.3.1.-         3.1.1.1
DBLINKS     CAS: 50-36-2
            PubChem: 4603
            ChEBI: 27958
            KNApSAcK: C00002285
            PDB-CCD: COC
            3DMET: B01447
            NIKKAJI: J43.264D
ATOM        22
            1   C8y C    24.7194  -20.5625
            2   C8x C    25.4094  -21.7733
            3   C8x C    26.8038  -21.7777
            4   C8x C    27.5085  -20.5715
            5   C8x C    26.8114  -19.3606
            6   C8x C    25.4170  -19.3560
            7   C7a C    23.3186  -20.5582
            8   O7a O    22.6182  -19.3417
            9   O6a O    22.6106  -21.7699
            10  C1x C    20.2834  -19.0137
            11  C1y C    18.8873  -18.0241
            12  C1y C    18.8116  -19.0137
            13  N1y N    18.0804  -17.1440
            14  C1x C    17.9035  -18.6028
            15  C1x C    17.3875  -19.6613
            16  C1a C    18.0704  -15.7655
            17  C1y C    20.2834  -18.0241
            18  C1y C    21.2279  -19.4729
            19  C7a C    20.9216  -16.8213
            20  O7a O    22.2872  -16.7791
            21  O6a O    20.2317  -15.6246
            22  C1a C    23.0214  -17.9640
BOND        24
            1     1   7 1
            2     1   2 1
            3     7   8 1
            4     2   3 2
            5     7   9 2
            6     3   4 1
            7     4   5 2
            8     5   6 1
            9    12  13 1
            10   14  15 1
            11   13  16 1
            12   18  10 1
            13   17  11 1
            14   17  18 1
            15   10  12 1
            16   18   8 1 #Up
            17   11  13 1
            18   17  19 1 #Up
            19   11  14 1
            20   19  20 1
            21   12  15 1
            22   19  21 2
            23   20  22 1
            24    6   1 2
///
ENTRY       C01417                      Compound
NAME        Cyanate;
            Cyanic acid
FORMULA     CHNO
MASS        43.0058
REACTION    R03546 R07315
PATHWAY     ko00910  Nitrogen metabolism
ENZYME      4.2.1.104
DBLINKS     CAS: 420-05-3 71000-82-3
            PubChem: 4604
            ChEBI: 28024
            3DMET: B00288
            NIKKAJI: J263.680H J3.280H
ATOM        3
            1   C3b C     0.0000    0.0000
            2   N3a N    -0.6483   -0.3759
            3   O1a O     0.6483    0.3759
BOND        2
            1     1   2 3
            2     1   3 1
///
ENTRY       C01418                      Compound
NAME        Cycasin
FORMULA     C8H16N2O7
MASS        252.0958
REACTION    R03547
ENZYME      2.4.1.171
DBLINKS     CAS: 14901-08-7
            PubChem: 4605
            ChEBI: 17074
            KNApSAcK: C00001535
            NIKKAJI: J3.130E
ATOM        17
            1   C1y C    36.5219  -21.8625
            2   O2x O    35.3591  -21.1964
            3   C1y C    36.5219  -23.1888
            4   O2a O    37.6848  -21.1964
            5   C1y C    34.1904  -21.8625
            6   C1y C    35.3591  -23.8726
            7   O1a O    37.6848  -23.8726
            8   C1b C    39.0928  -21.6804
            9   C1y C    34.1904  -23.1888
            10  C1b C    33.0510  -21.1964
            11  O1a O    35.3591  -25.2106
            12  N2b N    40.5707  -20.4389
            13  O1a O    33.0510  -23.8726
            14  O1a O    32.0225  -22.0553
            15  N2b N    41.9146  -20.3922 #+
            16  C1a C    42.8788  -18.9430
            17  O3a O    43.1418  -21.9581 #-
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 2
            15   15  16 1
            16   15  17 1
            17    6   9 1
///
ENTRY       C01419                      Compound
NAME        Cys-Gly;
            L-Cysteinylglycine
FORMULA     C5H10N2O3S
MASS        178.0412
REACTION    R00494 R00899 R01262
PATHWAY     ko00480  Glutathione metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.2.2         3.4.11.1        3.4.11.2        3.4.11.23
            3.4.13.3
DBLINKS     CAS: 19246-18-5
            PubChem: 4606
            ChEBI: 4047
            3DMET: B01448
            NIKKAJI: J36.789C
ATOM        11
            1   C5a C    26.3073  -24.5106
            2   N1b N    27.8593  -25.3146
            3   C1c C    25.0197  -24.9629
            4   O5a O    26.3073  -23.3762
            5   C1b C    29.0275  -24.4981
            6   C1b C    23.8956  -24.2030
            7   N1a N    25.0762  -26.5157
            8   C6a C    30.1139  -25.2769
            9   S1a S    22.8215  -24.9942
            10  O6a O    30.1139  -26.7856
            11  O6a O    31.1369  -24.5804
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    8  11 2
///
ENTRY       C01420                      Compound
NAME        Cystine;
            Dicysteine;
            alpha-Diamino-beta-dithiolactic acid
FORMULA     C6H12N2O4S2
MASS        240.0238
REACTION    R01109
ENZYME      1.8.4.4
DBLINKS     CAS: 923-32-0
            PubChem: 4607
            ChEBI: 17376
            NIKKAJI: J237.163D
ATOM        14
            1   C1c C    27.5310  -14.7000
            2   C1b C    26.3185  -15.3996
            3   C6a C    28.7435  -15.3996
            4   N1a N    27.5310  -13.3010
            5   S3a S    25.1059  -14.7000
            6   O6a O    29.9560  -14.7000
            7   O6a O    28.7435  -16.7987
            8   S3a S    23.8992  -15.3996
            9   C1b C    22.6810  -14.7000
            10  C1c C    21.4685  -15.3996
            11  C6a C    20.2560  -14.7000
            12  N1a N    21.4685  -16.7987
            13  O6a O    19.0377  -15.3996
            14  O6a O    20.2560  -13.3010
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
///
ENTRY       C01421                      Compound
NAME        Daphnin
FORMULA     C15H16O9
MASS        340.0794
REACTION    R03548
ENZYME      2.4.1.104
DBLINKS     CAS: 486-55-5
            PubChem: 4608
            ChEBI: 17989
            NIKKAJI: J6.012G
ATOM        24
            1   C8y C    25.5103  -15.2287
            2   C8y C    25.5103  -16.5881
            3   C8y C    24.3364  -14.5551
            4   O7x O    26.6907  -14.5367
            5   C8x C    24.3364  -17.2741
            6   C8x C    26.6968  -17.2741
            7   C8y C    23.1684  -15.2287
            8   O1a O    24.3301  -13.3544
            9   C8y C    27.8769  -15.2225
            10  C8x C    23.1684  -16.5881
            11  C8x C    27.8893  -16.5944
            12  O2a O    22.0068  -14.5614
            13  O6a O    28.8987  -14.5428
            14  C1y C    19.7452  -15.8219
            15  O2x O    18.5711  -15.1485
            16  C1y C    19.7452  -17.1628
            17  C1y C    17.4032  -15.8219
            18  C1y C    18.5711  -17.8425
            19  O1a O    20.9069  -17.8425
            20  C1y C    17.4032  -17.1628
            21  C1b C    16.2539  -15.1485
            22  O1a O    18.5711  -19.1834
            23  O1a O    16.2539  -17.8425
            24  O1a O    15.2221  -16.0197
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    9  13 2
            13   14  12 1 #Up
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1 #Up
            22   20  23 1 #Down
            23   21  24 1
            24    7  10 1
            25    9  11 1
            26   18  20 1
///
ENTRY       C01424                      Compound
NAME        Gallate;
            Gallic acid;
            3,4,5-Trihydroxybenzoic acid;
            3,4,5-Trihydroxybenzoate;
            Pyrogallol-5-carboxylic acid
FORMULA     C7H6O5
MASS        170.0215
REMARK
REACTION    R00053 R01637 R03247 R03297 R03549 R03550 R03551
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00632  Benzoate degradation via CoA ligation
            map01061  Biosynthesis of phenylpropanoids
ENZYME      1.13.11.3       1.13.11.8       2.4.1.136       3.1.1.20
            4.1.1.59
DBLINKS     CAS: 149-91-7
            PubChem: 4609
            ChEBI: 30778
            KNApSAcK: C00002647
            3DMET: B00289
            NIKKAJI: J7.408J
ATOM        12
            1   C8y C    22.1200  -15.1127
            2   C8x C    20.9090  -15.8112
            3   C8x C    23.3375  -15.8112
            4   C6a C    22.1137  -13.9323
            5   C8y C    20.9090  -17.2208
            6   C8y C    23.3375  -17.2208
            7   O6a O    23.3182  -13.2338
            8   O6a O    20.9025  -13.2401
            9   C8y C    22.1200  -17.9322
            10  O1a O    19.6978  -17.9128
            11  O1a O    24.5485  -17.9128
            12  O1a O    22.1137  -19.3290
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12    6   9 1
///
ENTRY       C01425                      Compound
NAME        Glu-Glu
FORMULA     C10H16N2O7
MASS        276.0958
DBLINKS     CAS: 3929-61-1
            PubChem: 4610
            NIKKAJI: J364.668H
ATOM        19
            1   C1c C    23.5361  -16.8843
            2   N1b N    22.0141  -15.8433
            3   C1b C    23.5827  -18.2734
            4   C6a C    24.8552  -16.0156
            5   C5a C    20.8009  -16.8843
            6   C1b C    24.7062  -18.5319
            7   O6a O    26.2083  -16.8251
            8   O6a O    24.8713  -14.7487
            9   C1c C    19.7420  -15.9583
            10  O5a O    20.7578  -18.3183
            11  C6a C    24.6829  -19.6859
            12  C1b C    19.6737  -14.4470
            13  N1a N    18.6938  -16.8808
            14  O6a O    23.7478  -20.7215
            15  O6a O    25.8154  -20.7018
            16  C1b C    18.5861  -14.1025
            17  C6a C    18.6095  -12.9018
            18  O6a O    17.5686  -12.0511
            19  O6a O    19.6576  -12.0045
BOND        18
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1 #Up
            12    9  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
///
ENTRY       C01426                      Compound
NAME        HOE-252
ENZYME      1.1.1.21 (I)
DBLINKS     PubChem: 4611
///
ENTRY       C01429                      Compound
NAME        Histone
DBLINKS     CAS: 37244-51-2
            PubChem: 4613
            ChEBI: 15358
///
ENTRY       C01431                      Compound
NAME        Keratin
DBLINKS     CAS: 68238-35-7
            PubChem: 4614
///
ENTRY       C01432                      Compound
NAME        Lactate;
            Lactic acid;
            2-Hydroxypropanoic acid;
            2-Hydroxypropionic acid
FORMULA     C3H6O3
MASS        90.0317
REMARK      Same as: D00111
DBLINKS     CAS: 50-21-5
            PubChem: 4615
            ChEBI: 28358
            LipidBank: DFA0268
            NIKKAJI: J1.358G
ATOM        6
            1   C1c C    21.5154  -16.5174
            2   C6a C    22.7246  -15.8226
            3   C1a C    21.5154  -18.1297
            4   O1a O    20.2994  -15.8226
            5   O6a O    23.9406  -16.5174
            6   O6a O    22.7246  -14.5603
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
///
ENTRY       C01433                      Compound
NAME        Loganin
FORMULA     C17H26O10
MASS        390.1526
REMARK
REACTION    R03554 R03555 R03556
PATHWAY     ko00902  Monoterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.3.9         1.14.13.74      2.1.1.50
DBLINKS     CAS: 18524-94-2
            PubChem: 4616
            ChEBI: 15771
            LIPIDMAPS: LMPR0102070001
            KNApSAcK: C00003088
            3DMET: B01449
            NIKKAJI: J13.561E
ATOM        27
            1   C1y C     0.2966    0.7276
            2   C1y C     0.2966    1.4862
            3   C1y C     0.9448    0.3414
            4   C1y C    -0.4276    0.4931
            5   C2y C     0.9448    1.8586
            6   C1x C    -0.4241    1.7138
            7   O2a O     0.9345   -0.7931
            8   O2x O     1.6035    0.7276
            9   C1y C    -0.8655    1.1103
            10  C1a C    -0.6621   -0.2172
            11  C2x C     1.6035    1.4862
            12  C7a C     0.9414    2.6103
            13  C1y C     0.2414   -1.3724
            14  O1a O    -1.6172    1.1138
            15  O7a O     1.5931    2.9828
            16  O6a O     0.2897    2.9793
            17  O2x O    -0.4138   -1.0000
            18  C1y C     0.2414   -2.1241
            19  C1a C     2.2414    2.6103
            20  C1y C    -1.0621   -1.3759
            21  C1y C    -0.4138   -2.5000
            22  O1a O     0.8931   -2.5000
            23  C1y C    -1.0621   -2.1241
            24  C1b C    -1.7069   -1.0000
            25  O1a O    -0.4138   -3.2483
            26  O1a O    -1.7069   -2.5000
            27  O1a O    -2.2793   -1.4828
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 2
            11    5  12 1
            12   13   7 1 #Up
            13    9  14 1 #Up
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   13  18 1
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   20  23 1
            23   20  24 1 #Up
            24   21  25 1 #Up
            25   23  26 1 #Down
            26   24  27 1
            27    6   9 1
            28    8  11 1
            29   21  23 1
///
ENTRY       C01437                      Compound
NAME        Met-Xaa
FORMULA     C7H13N2O3SR
DBLINKS     PubChem: 4617
ATOM        14
            1   C5a C    22.5276  -15.7887
            2   N1b N    24.2403  -16.6388
            3   C1c C    21.2207  -16.2455
            4   O5a O    22.5276  -14.4248
            5   C1c C    25.3822  -15.9157
            6   C1b C    20.0725  -15.4716
            7   N1a N    21.2968  -17.7622
            8   C6a C    26.4796  -16.7783
            9   R   R    25.4076  -14.8637
            10  C1b C    18.7656  -15.9473
            11  O6a O    26.5050  -18.4166
            12  O6a O    27.6406  -16.0297
            13  S2a S    17.8903  -14.8689
            14  C1a C    16.5834  -15.3319
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     5   2 1 #Up
            5     3   6 1
            6     3   7 1 #Up
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   13  14 1
///
ENTRY       C01438                      Compound
NAME        Methane
FORMULA     CH4
MASS        16.0313
REACTION    R01142 R01143 R04541
PATHWAY     ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.13.25      2.8.4.1
DBLINKS     CAS: 74-82-8
            PubChem: 4618
            ChEBI: 16183
            PDB-CCD: CH3
            3DMET: B01450
            NIKKAJI: J2.380I
ATOM        1
            1   C0  C     0.0000    0.0000
BOND        0
///
ENTRY       C01441                      Compound
NAME        Neamine;
            Neomycin A
FORMULA     C12H26N4O6
MASS        322.1852
COMMENT     Component of Neomycin [CPD:C00384]
REACTION    R08897 R08898
PATHWAY     ko00524  Butirosin and neomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.2.-         2.6.1.-
DBLINKS     CAS: 3947-65-7
            PubChem: 4619
            ChEBI: 7489
            PDB-CCD: XXX
            NIKKAJI: J4.461J
ATOM        22
            1   O1a O    24.0800  -16.2400
            2   O1a O    24.1500  -19.0400
            3   C1y C    25.3400  -18.3400
            4   C1y C    26.5300  -19.0400
            5   C1x C    27.7200  -18.3400
            6   C1y C    27.7200  -16.9400
            7   C1y C    26.5300  -16.2400
            8   C1y C    25.3400  -16.9400
            9   N1a N    26.5300  -20.4400
            10  N1a N    28.9100  -16.2400
            11  O2a O    26.5300  -14.8400
            12  C1y C    27.7200  -14.1400
            13  O2x O    28.9100  -14.8400
            14  C1y C    30.1000  -14.1400
            15  C1y C    30.1000  -12.7400
            16  C1y C    28.9100  -12.0400
            17  C1y C    27.7200  -12.7400
            18  C1b C    31.3600  -14.7700
            19  N1a N    31.3600  -16.1700
            20  N1a N    26.4600  -12.0400
            21  O1a O    28.9100  -10.6400
            22  O1a O    31.3600  -11.9700
BOND        23
            1    13  14 1
            2    14  15 1
            3    15  16 1
            4    16  17 1
            5    17  12 1
            6    14  18 1 #Up
            7     3   2 1 #Down
            8    18  19 1
            9    17  20 1 #Down
            10   16  21 1 #Up
            11   15  22 1 #Down
            12    3   4 1
            13    4   5 1
            14    5   6 1
            15    6   7 1
            16    7   8 1
            17    8   3 1
            18    4   9 1 #Up
            19    6  10 1 #Up
            20    7  11 1 #Down
            21    8   1 1 #Up
            22   12  11 1 #Down
            23   12  13 1
///
ENTRY       C01442                      Compound
NAME        Nigeran
DBLINKS     CAS: 31799-84-5
            PubChem: 4620
///
ENTRY       C01443                      Compound
NAME        Ouabain;
            G-Strophanthin
FORMULA     C29H44O12
MASS        584.2833
REMARK      Same as: D00112
COMMENT     Cardiotonic glycosides
            Source: Strophanthus [TAX:52858]
ENZYME      3.6.3.9 (I)
DBLINKS     CAS: 630-60-4
            PubChem: 4621
            ChEBI: 472805
            KNApSAcK: C00003633
            PDB-CCD: OBN
            3DMET: B01451
            NIKKAJI: J6.892F
ATOM        41
            1   C1x C    29.1900  -17.1500
            2   C1y C    29.1900  -18.5500
            3   C1x C    30.3800  -19.2500
            4   C1z C    31.6400  -18.5500
            5   C1z C    31.6400  -17.1500
            6   C1y C    30.3800  -16.4500
            7   C1x C    32.8300  -19.2500
            8   C1x C    34.0200  -18.5500
            9   C1y C    34.0200  -17.1500
            10  C1y C    32.8300  -16.4500
            11  C1z C    35.2800  -16.4500
            12  C1z C    35.2800  -15.0500
            13  C1x C    34.0200  -14.3500
            14  C1y C    32.8300  -15.0500
            15  C1x C    36.6100  -16.8700
            16  C1x C    37.3800  -15.7500
            17  C1y C    36.6100  -14.6300
            18  O2a O    28.0000  -19.2500
            19  O1a O    31.6400  -19.9500
            20  O1a O    30.3800  -15.0500
            21  O1a O    35.2800  -17.8500
            22  C1a C    35.2800  -13.6500
            23  O1a O    31.6400  -14.3500
            24  C1b C    31.6400  -15.5400
            25  C1y C    26.8100  -18.5500
            26  O2x O    26.8100  -17.1500
            27  C1y C    25.5500  -16.4500
            28  C1y C    24.3600  -17.1500
            29  C1y C    24.3600  -18.5500
            30  C1y C    25.5500  -19.2500
            31  O1a O    23.1700  -16.4500
            32  O1a O    23.1700  -19.2500
            33  O1a O    25.5500  -20.6500
            34  C1a C    25.5500  -15.0500
            35  O1a O    30.4500  -13.8600
            36  C2y C    37.0300  -13.3000
            37  C2x C    38.3600  -12.8800
            38  C7x C    38.3600  -11.4100
            39  O7x O    37.0300  -10.9900
            40  C1x C    36.1900  -12.1800
            41  O6a O    39.4800  -10.6400
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Up
            22    4  19 1 #Up
            23    6  20 1 #Up
            24   11  21 1 #Up
            25   12  22 1 #Up
            26   14  23 1 #Down
            27    5  24 1 #Up
            28   25  18 1 #Up
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   25  30 1
            35   28  31 1 #Up
            36   29  32 1 #Down
            37   30  33 1 #Down
            38   27  34 1 #Down
            39   24  35 1
            40   17  36 1 #Up
            41   36  37 2
            42   37  38 1
            43   38  39 1
            44   39  40 1
            45   36  40 1
            46   38  41 2
///
ENTRY       C01444                      Compound
NAME        Oxamate;
            Oxamic acid;
            Oxalic monoamide
FORMULA     C2H3NO3
MASS        89.0113
REACTION    R02937
ENZYME      2.1.3.5
DBLINKS     CAS: 471-47-6
            PubChem: 4622
            ChEBI: 18058
            PDB-CCD: OXM
            3DMET: B00290
            NIKKAJI: J5.942K
ATOM        6
            1   C5a C    22.7246  -15.8226
            2   C6a C    21.5154  -16.5174
            3   N1a N    23.9406  -16.5174
            4   O5a O    22.7246  -14.5603
            5   O6a O    21.5154  -18.1297
            6   O6a O    20.2994  -15.8226
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
///
ENTRY       C01445                      Compound
NAME        Poly(G)
FORMULA     C20H25N10O12P(C10H12N5O7P)n
DBLINKS     PubChem: 4623
ATOM        66
            1   N4y N     2.1448    1.3448
            2   C1y C     0.8207   -0.8552
            3   C8y C     1.4379    1.5724
            4   C8x C     2.5828    1.9379
            5   C1y C     0.5966   -1.5517
            6   O2x O     0.2069   -0.4172
            7   C8y C     1.4379    2.3207
            8   N5x N     0.7931    1.1931
            9   N5x N     2.1483    2.5483
            10  C1y C    -0.1483   -1.5517
            11  O1a O     1.0310   -2.1448
            12  C1y C    -0.3828   -0.8483
            13  C8y C     0.7931    2.6862
            14  C8y C     0.1517    1.5724
            15  O2b O    -0.5862   -2.2862
            16  C1b C    -1.1172   -0.6069
            17  N4x N     0.1517    2.3207
            18  O5x O     0.7862    3.4276
            19  N1a N    -0.4897    1.2069
            20  P1b P    -0.5862   -3.0897
            21  O2b O    -2.0345   -0.9828
            22  O2b O     0.6655   -3.0897
            23  O1c O    -1.3000   -3.0759
            24  O1c O    -0.5690   -3.7448
            25  P1b P    -3.3586   -0.9828
            26  C1b C     1.2621   -3.0793
            27  O2b O    -3.3552    0.0793
            28  O1c O    -4.0966   -0.9828
            29  O1c O    -3.3621   -1.6724
            30  C1y C     1.9621   -3.3034
            31  C1y C    -2.9276    0.6759
            32  O2x O     2.5552   -2.8724
            33  C1y C     2.2000   -4.0034
            34  C1y C    -2.1828    0.6759
            35  C1y C    -3.1621    1.3828
            36  C1y C     3.1655   -3.3138
            37  C1y C     2.9379   -4.0034
            38  O1a O     1.7724   -4.6069
            39  C1y C    -1.9586    1.3724
            40  O1a O    -0.8586    0.0828
            41  O2x O    -2.5690    1.8103
            42  C1b C    -3.8690    1.6069
            43  N4y N     5.0690   -1.3690
            44  O1a O     3.3793   -4.6000
            45  N4y N    -1.6828    3.1931
            46  O1a O    -4.5069    1.2414
            47  C8y C     4.3552   -1.1414
            48  C8x C     5.5035   -0.7690
            49  C8y C    -2.3897    3.4241
            50  C8x C    -1.2379    3.7655
            51  C8y C     4.3552   -0.3966
            52  N5x N     3.7103   -1.5172
            53  N5x N     5.0690   -0.1655
            54  C8y C    -2.3897    4.1621
            55  N5x N    -3.0414    3.0448
            56  N5x N    -1.6828    4.3931
            57  C8y C     3.7103   -0.0241
            58  C8y C     3.0690   -1.1414
            59  C8y C    -3.0414    4.5345
            60  C8y C    -3.6759    3.4241
            61  N4x N     3.0690   -0.3966
            62  O5x O     3.7103    0.7103
            63  N1a N     2.4276   -1.5103
            64  N4x N    -3.6759    4.1621
            65  O5x O    -3.0414    5.2759
            66  N1a N    -4.3207    3.0586
BOND        74
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   25  27 1
            27   25  28 1
            28   25  29 2
            29   30  26 1 #Up
            30   31  27 1 #Down
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   33  38 1 #Down
            38   34  39 1
            39   34  40 1 #Down
            40   35  41 1
            41   35  42 1 #Up
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   39  45 1 #Up
            45   42  46 1
            46   43  47 1
            47   43  48 1
            48   45  49 1
            49   45  50 1
            50   47  51 2
            51   47  52 1
            52   48  53 2
            53   49  54 2
            54   49  55 1
            55   50  56 2
            56   51  57 1
            57   52  58 2
            58   54  59 1
            59   55  60 2
            60   57  61 1
            61   57  62 2
            62   58  63 1
            63   59  64 1
            64   59  65 2
            65   60  66 1
            66    7   9 1
            67   10  12 1
            68   14  17 1
            69   36  37 1
            70   39  41 1
            71   51  53 1
            72   54  56 1
            73   58  61 1
            74   60  64 1
BRACKET     1    -2.7310   -1.3724   -2.7310   -0.5517
            1     0.0000   -2.6621    0.0000   -3.4793
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  23  24
  REPEAT    1
///
ENTRY       C01446                      Compound
NAME        Pro-Xaa
FORMULA     C7H11N2O3R
DBLINKS     PubChem: 4624
ATOM        13
            1   C1y C    20.3966  -16.6648
            2   C5a C    21.5469  -15.9907
            3   C1x C    19.1597  -16.1329
            4   N1x N    20.2915  -18.0066
            5   N1b N    23.4701  -16.7019
            6   O5a O    21.5469  -14.6054
            7   C1x C    18.3064  -17.1099
            8   C1x C    18.9743  -18.2973
            9   C1c C    24.7069  -16.2380
            10  C6a C    24.7255  -14.8775
            11  R   R    25.8139  -17.0420
            12  O6a O    23.5752  -14.1169
            13  O6a O    25.9438  -14.4198
BOND        13
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     9   5 1 #Down
            9     9  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13    7   8 1
///
ENTRY       C01448                      Compound
NAME        Questin
FORMULA     C16H12O5
MASS        284.0685
REMARK
REACTION    R02417
ENZYME      1.14.13.43
DBLINKS     CAS: 3774-64-9
            PubChem: 4625
            ChEBI: 16200
            KNApSAcK: C00000570
            3DMET: B00291
            NIKKAJI: J13.495C
ATOM        21
            1   C8y C    23.3663  -15.8395
            2   C8y C    23.3726  -17.2509
            3   C5x C    22.1456  -15.1338
            4   C8y C    24.5869  -15.1083
            5   C5x C    22.1519  -17.9438
            6   C8x C    24.6123  -17.9502
            7   C8y C    20.9314  -15.8458
            8   O5x O    22.1394  -13.9641
            9   C8x C    25.8203  -15.8141
            10  O2a O    24.5679  -13.9387
            11  C8y C    20.9314  -17.2445
            12  O5x O    22.1519  -19.3299
            13  C8y C    25.8458  -17.2382
            14  C8y C    19.7171  -15.1528
            15  C1a C    25.7567  -13.2331
            16  C8x C    19.7171  -17.9502
            17  O1a O    26.9773  -17.9248
            18  C8x C    18.5218  -15.8458
            19  O1a O    19.7171  -13.9133
            20  C8y C    18.5218  -17.2445
            21  C1a C    17.4603  -17.8610
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   16  20 2
            20   20  21 1
            21    7  11 2
            22    9  13 2
            23   18  20 1
///
ENTRY       C01449                      Compound
NAME        Queuine;
            Base Q
FORMULA     C12H15N5O3
MASS        277.1175
REACTION    R03789
ENZYME      2.4.2.29
DBLINKS     CAS: 72496-59-4
            PubChem: 4626
            ChEBI: 17433
            PDB-CCD: QEI
            NIKKAJI: J40.715A
ATOM        20
            1   C8y C    27.9300  -20.2300
            2   C8y C    27.9300  -21.6300
            3   N5x N    26.7400  -22.3300
            4   C8y C    25.4800  -21.6300
            5   N4x N    25.4800  -20.2300
            6   C8y C    26.7400  -19.5300
            7   N4x N    29.2600  -22.0500
            8   C8x C    30.1000  -20.9300
            9   C8y C    29.2600  -19.8100
            10  N1a N    24.2900  -22.3300
            11  O5x O    26.7400  -18.1300
            12  C1b C    29.6223  -18.4577
            13  N1b N    30.9746  -18.0954
            14  C1y C    30.9746  -16.6954
            15  C2x C    32.0683  -15.9011
            16  C2x C    31.6508  -14.6156
            17  C1y C    30.2992  -14.6153
            18  C1y C    29.8813  -15.9007
            19  O1a O    28.5290  -16.2630
            20  O1a O    29.3093  -13.6254
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 2
            10    1   9 1
            11    4  10 1
            12    6  11 2
            13    9  12 1
            14   12  13 1
            15   14  13 1 #Down
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   18  19 1 #Up
            22   17  20 1 #Up
///
ENTRY       C01450                      Compound
NAME        Ketone;
            R-CO-R'
FORMULA     COR2
REACTION    R00624 R02277 R02811 R03557 R07327
ENZYME      1.1.1.1         1.1.1.184       1.1.3.18        4.1.2.10
            4.1.2.11        4.1.2.37
DBLINKS     PubChem: 4627
            ChEBI: 17087
ATOM        4
            1   C5a C     0.0000    0.0000
            2   O5a O     0.0000    0.8276
            3   R   R     0.7138   -0.4138
            4   R   R    -0.7138   -0.4138
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1
///
ENTRY       C01451                      Compound
NAME        Salicin;
            Salicoside
FORMULA     C13H18O7
MASS        286.1053
REACTION    R03558 R04394
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            map01061  Biosynthesis of phenylpropanoids
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.4.1.172       2.7.1.69
DBLINKS     CAS: 138-52-3
            PubChem: 4628
            ChEBI: 17814
            KNApSAcK: C00002672
            3DMET: B01452
            NIKKAJI: J5.634K
ATOM        20
            1   C1y C    -0.3552    0.2862
            2   O2a O     0.3586    0.7034
            3   O2x O    -1.0724    0.7034
            4   C1y C    -0.3552   -0.5414
            5   C8y C     1.0759    0.2931
            6   C1y C    -1.7931    0.2862
            7   C1y C    -1.0724   -0.9552
            8   O1a O     0.3586   -0.9552
            9   C8y C     1.7931    0.7069
            10  C8x C     1.0759   -0.5310
            11  C1y C    -1.7931   -0.5414
            12  C1b C    -2.5103    0.7034
            13  O1a O    -1.0724   -1.7862
            14  C8x C     2.5035    0.2931
            15  C1b C     1.7931    1.5310
            16  C8x C     1.7931   -0.9414
            17  O1a O    -2.5103   -0.9552
            18  O1a O    -3.2310    0.2862
            19  C8x C     2.5035   -0.5310
            20  O1a O     2.5103    1.9448
BOND        21
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20    7  11 1
            21   16  19 2
///
ENTRY       C01452                      Compound
NAME        Sorbose;
            xylo-Hexulose
FORMULA     C6H12O6
MASS        180.0634
PATHWAY     ko02060  Phosphotransferase system (PTS)
DBLINKS     PubChem: 4629
            ChEBI: 27922
            NIKKAJI: J4.280C
ATOM        12
            1   C1c C    22.1289  -16.8187
            2   C1c C    22.1289  -15.5213
            3   C1c C    22.1289  -18.2267
            4   O1a O    23.5368  -16.8187
            5   C5a C    22.1289  -14.1133
            6   O1a O    20.7145  -15.5213
            7   C1b C    22.1289  -19.6410
            8   O1a O    20.7145  -18.2267
            9   C1b C    22.1289  -12.6990
            10  O5a O    23.5368  -14.1133
            11  O1a O    23.3487  -20.3417
            12  O1a O    23.3487  -11.9983
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    9  12 1
///
ENTRY       C01453                      Compound
NAME        Tacrine
FORMULA     C13H14N2
MASS        198.1157
REMARK      Same as: D08555
ENZYME      3.1.1.7 (I)
DBLINKS     CAS: 321-64-2
            PubChem: 4630
            ChEBI: 45980
            PDB-CCD: THA
            NIKKAJI: J5.670G
ATOM        15
            1   C8y C    20.8984  -17.5463
            2   C8y C    20.8984  -16.1535
            3   N5x N    22.1138  -18.2425
            4   C8x C    19.6894  -18.2488
            5   C8y C    22.1073  -15.4446
            6   C8x C    19.6894  -15.4637
            7   C8y C    23.3290  -17.5525
            8   C8x C    18.4993  -17.5463
            9   C8y C    23.3227  -16.1473
            10  N1a N    22.1011  -14.0712
            11  C8x C    18.4993  -16.1535
            12  C1x C    24.5633  -18.2488
            13  C1x C    24.5379  -15.4193
            14  C1x C    25.7913  -17.5398
            15  C1x C    25.7660  -16.1220
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   12  14 1
            14   13  15 1
            15    7   9 1
            16    8  11 1
            17   14  15 1
///
ENTRY       C01454                      Compound
NAME        Toluate;
            p-Toluate;
            p-Toluic acid;
            4-Methylbenzoic acid;
            Toluenecarboxylic acid;
            Crithminic acid
FORMULA     C8H8O2
MASS        136.0524
REACTION    R05289 R05290 R05291
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.7         1.14.12.-
DBLINKS     CAS: 99-94-5
            PubChem: 4631
            ChEBI: 36635
            PDB-CCD: 4MA
            3DMET: B00292
            NIKKAJI: J5.162D
ATOM        10
            1   C8y C    28.2343  -16.9405
            2   C6a C    27.0170  -16.2533
            3   C8x C    28.2401  -18.3441
            4   C8x C    29.4340  -16.2416
            5   O6a O    25.8055  -16.9579
            6   O6a O    27.0111  -14.8497
            7   C8x C    29.4516  -19.0431
            8   C8x C    30.6513  -16.9289
            9   C8y C    30.6630  -18.3267
            10  C1a C    31.8862  -19.0140
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2
///
ENTRY       C01455                      Compound
NAME        Toluene;
            Methylbenzene;
            Toluol
FORMULA     C7H8
MASS        92.0626
REACTION    R02550 R03559 R03560 R03562 R03569 R05598 R05666
PATHWAY     ko00622  Toluene and xylene degradation
            ko00632  Benzoate degradation via CoA ligation
            ko01100  Metabolic pathways
ENZYME      1.14.12.11      1.14.13.7       1.14.15.-       4.1.99.11
DBLINKS     CAS: 108-88-3
            PubChem: 4632
            ChEBI: 17578
            PDB-CCD: MBN
            3DMET: B00293
            NIKKAJI: J2.868A
ATOM        7
            1   C8y C    28.8337  -16.2166
            2   C8x C    27.6322  -16.9133
            3   C8x C    30.0543  -16.9133
            4   C1a C    28.8337  -14.8298
            5   C8x C    27.6322  -18.3192
            6   C8x C    30.0543  -18.3192
            7   C8x C    28.8337  -19.0286
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1
///
ENTRY       C01456                      Compound
NAME        Tropate;
            Tropic acid;
            alpha-(Hydroxymethyl)phenylacetic acid
FORMULA     C9H10O3
MASS        166.063
REACTION    R03563 R03564 R06744
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01110  Biosynthesis of secondary metabolites
ENZYME      3.1.1.10
DBLINKS     CAS: 529-64-6 552-63-6
            PubChem: 4633
            ChEBI: 30765
            3DMET: B04796
            NIKKAJI: J237.326B J6.688E
ATOM        12
            1   C8y C    26.5736  -21.6568
            2   C1c C    26.5931  -20.2368
            3   C8x C    25.3170  -22.3571
            4   C8x C    27.8038  -22.3833
            5   C6a C    27.8299  -19.5365
            6   C1b C    25.3694  -19.5103
            7   C8x C    25.2908  -23.7838
            8   C8x C    27.8168  -23.7838
            9   O6a O    27.8497  -18.2574
            10  O6a O    29.0539  -20.2629
            11  O1a O    25.3825  -18.3061
            12  C8x C    26.5212  -24.5298
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  12 2
///
ENTRY       C01457            PK        Compound
NAME        Tylosin
FORMULA     C46H77NO17
MASS        915.5192
SEQUENCE    0 Mtk  1 Mtd  2 Mtd  3 Man  4 Mte  5 Etk  6 Mtk  7 Man
  GENE      0-2 tylG [UP:O33954]; 3 tylG [UP:O33955]; 4-5 tylG [UP:O33956];
            6 tylG [UP:O33957]; 7 tylG [UP:O33958]
  ORGANISM  Streptomyces fradiae
REMARK      Same as: D02490
COMMENT     Source: Streptomyces fradiae [TAX:1906]
REACTION    R02858
PATHWAY     ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            map01052  Type I polyketide structures
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.101
DBLINKS     CAS: 1401-69-0
            PubChem: 4634
            ChEBI: 17658
            LIPIDMAPS: LMPK04000004
            PDB-CCD: TYK
            3DMET: B01453
            NIKKAJI: J58.426F
ATOM        64
            1   C1y C    25.2324  -20.4332
            2   C1y C    26.3894  -21.1065
            3   O2a O    24.0878  -21.1065
            4   C1y C    25.2324  -19.1049
            5   C1y C    27.5523  -20.4332
            6   N1c N    26.3894  -22.4348
            7   C1y C    22.9370  -21.7675
            8   O2x O    26.3894  -18.4438
            9   C1a C    24.0940  -18.4438
            10  C1y C    27.5523  -19.1049
            11  O1a O    28.7030  -21.1065
            12  C1a C    27.5400  -23.1020
            13  C1a C    25.2386  -23.1020
            14  C1x C    22.9370  -23.0958
            15  O2x O    21.7742  -21.1065
            16  O2a O    29.2356  -16.7553
            17  C1z C    21.7742  -23.7691
            18  C1y C    20.6172  -21.7675
            19  C1y C    26.9585  -14.6497
            20  C1y C    20.6172  -23.0958
            21  C1a C    20.8744  -25.0424
            22  O1a O    22.7045  -25.2076
            23  C1a C    19.4786  -21.1065
            24  C1y C    26.9525  -13.2846
            25  C1y C    25.7834  -15.3414
            26  O1a O    19.4786  -23.7691
            27  C1x C    25.7649  -12.6175
            28  C1b C    28.0970  -12.6113
            29  C1y C    25.7894  -16.7063
            30  C1a C    24.6266  -14.6864
            31  C1y C    25.7649  -11.2708
            32  C4a C    29.2538  -13.2663
            33  C1x C    24.6021  -17.3918
            34  O1a O    26.9464  -17.3735
            35  C5x C    24.5958  -10.6097
            36  C1a C    26.9157  -10.6037
            37  O4a O    30.4046  -12.5930
            38  C7x C    23.3961  -16.7247
            39  C2x C    23.4451  -11.2708
            40  O5x O    24.5958   -9.2754
            41  O7x O    22.1842  -17.3858
            42  O6a O    23.3961  -15.3964
            43  C2x C    23.4451  -12.6175
            44  C1y C    20.9967  -16.6695
            45  C2y C    22.2700  -13.2846
            46  C1y C    20.9784  -15.2617
            47  C1b C    19.8276  -17.3061
            48  C2x C    22.2515  -14.6312
            49  C1a C    21.1252  -12.6053
            50  C1b C    19.9071  -14.5946
            51  C1a C    19.7909  -18.6406
            52  O2a O    18.7258  -15.2312
            53  C1y C    17.5750  -14.5639
            54  C1y C    17.5750  -13.2356
            55  O2x O    16.4122  -15.2312
            56  C1y C    16.4122  -12.5623
            57  O2a O    18.7258  -12.5623
            58  C1y C    15.2552  -14.5639
            59  C1y C    15.2552  -13.2356
            60  O2a O    16.4122  -11.2342
            61  C1a C    18.7443  -10.9525
            62  C1a C    14.1168  -15.2250
            63  O1a O    14.1168  -12.5623
            64  C1a C    15.2614  -10.5670
BOND        67
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15   10  16 1 #Up
            16   14  17 1
            17   15  18 1
            18   19  16 1 #Down
            19   17  20 1
            20   17  21 1 #Down
            21   17  22 1 #Up
            22   18  23 1 #Down
            23   19  24 1
            24   19  25 1
            25   20  26 1 #Up
            26   24  27 1
            27   24  28 1 #Down
            28   25  29 1
            29   25  30 1 #Down
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1 #Down
            36   32  37 2
            37   33  38 1
            38   35  39 1
            39   35  40 2
            40   38  41 1
            41   38  42 2
            42   39  43 2
            43   41  44 1
            44   43  45 1
            45   44  46 1
            46   44  47 1 #Down
            47   45  48 2
            48   45  49 1
            49   46  50 1 #Up
            50   47  51 1
            51   50  52 1
            52   53  52 1 #Down
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 1 #Up
            57   55  58 1
            58   56  59 1
            59   56  60 1 #Up
            60   57  61 1
            61   58  62 1 #Down
            62   59  63 1 #Up
            63   60  64 1
            64    8  10 1
            65   18  20 1
            66   46  48 1
            67   58  59 1
///
ENTRY       C01458                      Compound
NAME        Tyr-OEt
FORMULA     C11H15NO3
MASS        209.1052
DBLINKS     PubChem: 4635
            NIKKAJI: J62.052A
ATOM        15
            1   C8y C    20.9519  -15.6506
            2   C1b C    22.1587  -14.9473
            3   C8x C    20.9519  -17.0577
            4   C8x C    19.7320  -14.9473
            5   C1c C    23.2366  -15.8702
            6   C8x C    19.7320  -17.7676
            7   C8x C    18.5252  -15.6506
            8   C7a C    24.5597  -15.3991
            9   N1a N    23.2366  -17.3222
            10  C8y C    18.5252  -17.0512
            11  O7a O    25.6954  -16.2250
            12  O6a O    24.5522  -14.1977
            13  O1a O    17.3054  -17.7676
            14  C1b C    25.7407  -17.6256
            15  C1a C    26.9799  -18.2904
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15    7  10 2
///
ENTRY       C01460                      Compound
NAME        Vitexin;
            Apigenin 8-C-glucoside
FORMULA     C21H20O10
MASS        432.1056
REMARK
REACTION    R03565 R06822 R06823 R08130
PATHWAY     ko00941  Flavonoid biosynthesis
ENZYME      2.4.1.105
DBLINKS     CAS: 3681-93-4
            PubChem: 4637
            ChEBI: 16954
            KNApSAcK: C00001110
            3DMET: B01454
            NIKKAJI: J14.961F
ATOM        31
            1   C1y C    25.7855  -16.2276
            2   C1y C    24.5713  -15.5298
            3   C1y C    24.5695  -14.1294
            4   C1y C    25.7815  -13.4277
            5   C1y C    26.9951  -14.1264
            6   O2x O    26.9968  -15.5268
            7   C1b C    28.2069  -13.4247
            8   O1a O    28.2052  -12.0243
            9   O1a O    25.7796  -12.0273
            10  O1a O    23.3558  -13.4308
            11  O1a O    23.3597  -16.2321
            12  C8y C    25.7935  -17.6280
            13  C8y C    24.5769  -18.3282
            14  C8x C    24.5769  -19.7286
            15  C8y C    25.7927  -20.4288
            16  C8y C    27.0012  -18.3282
            17  C8y C    26.9953  -19.7286
            18  C8y C    28.2051  -20.4339
            19  C8x C    29.4208  -19.7390
            20  C8y C    29.4269  -18.3386
            21  O2x O    28.2171  -17.6333
            22  C8y C    30.6426  -17.6436
            23  C8x C    31.8486  -18.3522
            24  C8x C    33.0643  -17.6572
            25  C8y C    33.0704  -16.2568
            26  C8x C    31.8607  -15.5515
            27  C8x C    30.6448  -16.2465
            28  O5x O    28.1991  -21.8343
            29  O1a O    25.7260  -21.8292
            30  O1a O    23.3646  -17.6274
            31  O1a O    34.2862  -15.5619
BOND        34
            1    16  12 2
            2    12  13 1
            3     5   7 1 #Up
            4     7   8 1
            5     1   2 1
            6     4   9 1 #Down
            7     2   3 1
            8    16  17 1
            9    17  18 1
            10   18  19 1
            11   19  20 2
            12   20  21 1
            13   21  16 1
            14    3  10 1 #Up
            15   20  22 1
            16    3   4 1
            17    2  11 1 #Down
            18    4   5 1
            19    5   6 1
            20    6   1 1
            21   22  23 2
            22   23  24 1
            23   24  25 2
            24   25  26 1
            25   26  27 2
            26   27  22 1
            27    1  12 1 #Up
            28   18  28 2
            29   13  14 2
            30   15  29 1
            31   14  15 1
            32   13  30 1
            33   15  17 2
            34   25  31 1
///
ENTRY       C01461                      Compound
NAME        Xaa-Arg
FORMULA     C8H16N5O3R
DBLINKS     PubChem: 4638
ATOM        17
            1   C1c C    24.3930  -15.5685
            2   N1b N    24.4625  -17.2061
            3   C1b C    23.2954  -14.8348
            4   C6a C    25.6241  -15.1320
            5   C5a C    23.2528  -18.0612
            6   C1b C    22.0521  -15.2774
            7   O6a O    26.7036  -15.8900
            8   O6a O    25.6241  -13.9681
            9   C1c C    23.2711  -19.3711
            10  O5a O    22.2312  -17.2368
            11  C1b C    21.2211  -14.2647
            12  N1a N    24.6025  -20.1595
            13  R   R    22.1221  -20.1291
            14  N1b N    19.6114  -14.4951
            15  C2c C    18.8985  -13.3368
            16  N1a N    17.6249  -13.3704
            17  N2a N    19.5899  -12.3124
BOND        16
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1 #Up
            12    9  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
///
ENTRY       C01462                      Compound
NAME        Xaa-His
FORMULA     C8H11N4O3R
DBLINKS     PubChem: 4639
ATOM        16
            1   C1c C    15.6742  -14.3717
            2   N1b N    15.7612  -15.3603
            3   C1b C    14.9919  -13.9674
            4   C6a C    16.4160  -14.1102
            5   C5a C    14.9919  -15.8723
            6   C8y C    14.9954  -13.1878
            7   O6a O    17.0672  -14.5663
            8   O6a O    16.4160  -13.3237
            9   C1c C    15.0023  -16.6622
            10  O5a O    14.3337  -15.2941
            11  C8x C    14.3579  -12.7180
            12  N5x N    15.6288  -12.7249
            13  N1a N    15.7612  -17.1397
            14  R   R    14.2641  -17.1182
            15  N4x N    14.6022  -11.9625
            16  C8x C    15.3783  -11.9625
BOND        16
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
            12    9  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   12  16 2
            16   15  16 1
///
ENTRY       C01463                      Compound
NAME        Xaa-Lys
FORMULA     C8H16N3O3R
DBLINKS     PubChem: 4640
ATOM        15
            1   C1c C    23.6095  -14.8181
            2   N1b N    23.7569  -16.4819
            3   C1b C    22.5166  -14.0690
            4   C6a C    24.8620  -14.3820
            5   C5a C    22.4614  -17.3413
            6   C1b C    21.2520  -14.5234
            7   O6a O    25.9486  -15.1496
            8   O6a O    24.8620  -13.1260
            9   C1c C    22.4798  -18.6736
            10  O5a O    21.3563  -16.3713
            11  C1b C    20.4047  -13.4980
            12  N1a N    23.7569  -19.4718
            13  R   R    21.2457  -19.4410
            14  C1b C    19.1706  -13.9401
            15  N1a N    18.3233  -12.9271
BOND        14
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1 #Up
            12    9  13 1
            13   11  14 1
            14   14  15 1
///
ENTRY       C01464                      Compound
NAME        Xanthan;
            Xanthene
FORMULA     C13H10O
MASS        182.0732
DBLINKS     CAS: 92-83-1
            PubChem: 4641
            ChEBI: 10057
            NIKKAJI: J24.853C
ATOM        14
            1   C8y C    20.9078  -15.4774
            2   C8y C    20.9078  -16.8626
            3   C1x C    22.1200  -14.7753
            4   C8x C    19.6956  -14.7753
            5   O2x O    22.1200  -17.5647
            6   C8x C    19.6956  -17.5647
            7   C8y C    23.3322  -15.4774
            8   C8x C    18.4693  -15.4774
            9   C8y C    23.3322  -16.8626
            10  C8x C    18.4693  -16.8626
            11  C8x C    24.5444  -14.7753
            12  C8x C    24.5444  -17.5647
            13  C8x C    25.7707  -15.4774
            14  C8x C    25.7707  -16.8626
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14    7   9 1
            15    8  10 1
            16   13  14 2
///
ENTRY       C01467                      Compound
NAME        3-Cresol;
            m-Cresol;
            3-Hydroxytoluene
FORMULA     C7H8O
MASS        108.0575
REMARK      Same as: D04951
REACTION    R03562 R03566 R03567 R07665
PATHWAY     ko00622  Toluene and xylene degradation
ENZYME      1.14.13.7       1.14.13.-       4.1.1.52
DBLINKS     CAS: 108-39-4
            PubChem: 4642
            ChEBI: 17231
            PDB-CCD: CRS
            3DMET: B00294
            NIKKAJI: J1.186J
ATOM        8
            1   C8x C    22.7551  -16.1289
            2   C8y C    22.7551  -17.5366
            3   C8y C    21.5329  -15.4313
            4   C8x C    21.5329  -18.2470
            5   C1a C    23.9581  -18.2277
            6   C8x C    20.3298  -16.1289
            7   O1a O    21.5264  -14.0429
            8   C8x C    20.3298  -17.5366
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     6   8 1
///
ENTRY       C01468                      Compound
NAME        4-Cresol;
            p-Cresol;
            4-Hydroxytoluene;
            4-Methylphenol
FORMULA     C7H8O
MASS        108.0575
REACTION    R02675 R03568 R03569 R05666 R07223 R07312 R07663 R08041
PATHWAY     ko00622  Toluene and xylene degradation
            ko00633  Trinitrotoluene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.13.7       1.14.13.-       1.14.15.-       1.17.99.1
            4.1.1.83
DBLINKS     CAS: 106-44-5
            PubChem: 4643
            ChEBI: 17847
            KNApSAcK: C00002645
            PDB-CCD: PCR
            3DMET: B00295
            NIKKAJI: J1.185A
ATOM        8
            1   C8y C    25.6900  -20.4533
            2   C8x C    24.4815  -19.7371
            3   C8x C    26.9050  -19.7371
            4   C1a C    25.6837  -21.8407
            5   C8x C    24.4815  -18.3301
            6   C8x C    26.9050  -18.3301
            7   C8y C    25.6900  -17.6395
            8   O1a O    25.6837  -16.2456
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     6   7 2
///
ENTRY       C01469                      Compound
NAME        ADP-sugar
FORMULA     C10H14N5O10P2R
COMMENT     R=sugar
REACTION    R03570
ENZYME      3.6.1.21
DBLINKS     PubChem: 4644
ATOM        28
            1   R   R    24.2119  -20.6552
            2   O2b O    26.0026  -20.6591
            3   P1b P    27.3836  -20.6523
            4   O2c O    28.7511  -20.6523
            5   O1c O    27.3836  -22.0198
            6   O1c O    27.3836  -19.2848
            7   P1b P    30.1186  -20.6523
            8   O2b O    31.4862  -20.6523
            9   O1c O    30.1186  -22.0198
            10  O1c O    30.1186  -19.2848
            11  C1b C    32.8602  -20.6523
            12  C1y C    34.1611  -21.0593
            13  O2x O    35.2684  -20.2588
            14  C1y C    34.5947  -22.3667
            15  C1y C    36.4024  -21.0792
            16  C1y C    35.9890  -22.3667
            17  O1a O    33.8142  -23.4808
            18  N4y N    37.2765  -18.7845
            19  O1a O    36.7961  -23.4675
            20  C8y C    35.9689  -18.3576
            21  C8x C    38.0702  -17.6704
            22  C8y C    35.9757  -16.9899
            23  N5x N    34.7681  -19.0447
            24  N5x N    37.2765  -16.5764
            25  C8y C    34.7882  -16.2829
            26  C8x C    33.6142  -18.2975
            27  N5x N    33.5807  -16.9766
            28  N1a N    34.7948  -15.0545
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   12  11 1 #Up
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1 #Up
            18   16  19 1 #Down
            19   18  20 1
            20   18  21 1
            21   20  22 2
            22   20  23 1
            23   21  24 2
            24   22  25 1
            25   23  26 2
            26   25  27 2
            27   25  28 1
            28   15  16 1
            29   22  24 1
            30   26  27 1
///
ENTRY       C01470                      Compound
NAME        Acacetin;
            5,7-Dihydroxy-4'-methoxyflavone;
            4'-Methoxy-5,7-dihydroxyflavone
FORMULA     C16H12O5
MASS        284.0685
REMARK
REACTION    R03571
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.1.1.75
DBLINKS     CAS: 480-44-4
            PubChem: 4645
            ChEBI: 15335
            KNApSAcK: C00003820
            3DMET: B00296
            NIKKAJI: J6.166B
ATOM        21
            1   C8y C    26.1982  -24.3853
            2   C8y C    26.1982  -23.6267
            3   C8y C    26.8533  -24.7716
            4   C8y C    25.5395  -24.7612
            5   O2x O    26.8602  -23.2440
            6   C8x C    25.5395  -23.2440
            7   C8x C    27.5189  -24.3888
            8   O5x O    26.8533  -25.5198
            9   C8x C    24.8913  -24.3853
            10  O1a O    25.5361  -25.5095
            11  C8y C    27.5223  -23.6233
            12  C8y C    24.8913  -23.6267
            13  C8y C    28.1740  -23.2474
            14  O1a O    24.2395  -23.2543
            15  C8x C    28.1740  -22.4957
            16  C8x C    28.8189  -23.6198
            17  C8x C    28.8223  -22.1198
            18  C8x C    29.4706  -23.2509
            19  C8y C    29.4706  -22.4991
            20  O2a O    30.1223  -22.1267
            21  C1a C    30.7706  -22.5049
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20    7  11 2
            21    9  12 1
            22   18  19 2
            23   20  21 1
///
ENTRY       C01471                      Compound
NAME        Acrolein;
            Acrylaldehyde;
            Acrylic aldehyde;
            Propenal
FORMULA     C3H4O
MASS        56.0262
REACTION    R03572 R08279 R08289
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.1.1.54
DBLINKS     CAS: 107-02-8
            PubChem: 4646
            ChEBI: 15368
            3DMET: B00297
            NIKKAJI: J4.045B
ATOM        4
            1   C2b C    21.5147  -15.8223
            2   C4a C    22.7253  -16.5177
            3   C2a C    20.2974  -16.5177
            4   O4a O    23.9426  -15.8223
BOND        3
            1     1   2 1
            2     1   3 2
            3     2   4 2
///
ENTRY       C01474                      Compound
NAME        Alizarin;
            Dihydroxyanthraquinone;
            1,2-Dihydroxyanthraquinone;
            Dihydroxy-9,10-anthracenedione
FORMULA     C14H8O4
MASS        240.0423
REMARK
REACTION    R03573
ENZYME      2.4.1.103
DBLINKS     CAS: 72-48-0
            PubChem: 4647
            ChEBI: 16866
            KNApSAcK: C00002785
            3DMET: B00298
            NIKKAJI: J2.816I
ATOM        18
            1   C8y C    22.7223  -15.4958
            2   C8y C    22.7223  -16.8947
            3   C5x C    21.4974  -14.7933
            4   C8y C    23.9342  -14.7933
            5   C5x C    21.4974  -17.5909
            6   C8x C    23.9342  -17.5909
            7   C8y C    20.2984  -15.4958
            8   O5x O    21.4911  -13.6044
            9   C8y C    25.1396  -15.4958
            10  O1a O    23.9405  -13.6044
            11  C8y C    20.2984  -16.8947
            12  O5x O    21.4911  -18.9897
            13  C8x C    25.1396  -16.8947
            14  C8x C    19.0867  -14.7933
            15  O1a O    26.3578  -14.7933
            16  C8x C    19.0867  -17.5909
            17  C8x C    17.8618  -15.4958
            18  C8x C    17.8618  -16.8947
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   14  17 2
            17   16  18 2
            18    7  11 2
            19    9  13 1
            20   17  18 1
///
ENTRY       C01477                      Compound
NAME        Apigenin;
            4',5,7-Trihydroxyflavone;
            5,7,4'-Trihydroxyflavone
FORMULA     C15H10O5
MASS        270.0528
REMARK
REACTION    R02445 R03571 R03574 R06537 R06559 R06792 R06822 R06825
PATHWAY     ko00941  Flavonoid biosynthesis
            ko00943  Isoflavonoid biosynthesis
            ko00944  Flavone and flavonol biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.22      1.14.13.21      1.14.13.86      1.14.13.88
            2.1.1.75        2.4.1.81
DBLINKS     CAS: 520-36-5
            PubChem: 4649
            ChEBI: 18388
            KNApSAcK: C00003817
            PDB-CCD: AGI
            3DMET: B00300
            NIKKAJI: J6.601J
ATOM        20
            1   C8y C    23.7905  -16.7751
            2   C8y C    23.7728  -15.3710
            3   C8y C    24.9031  -17.5151
            4   C8y C    22.4911  -17.4276
            5   O2x O    25.0138  -14.7185
            6   C8x C    22.5961  -14.6253
            7   C8x C    26.2141  -16.8683
            8   O5x O    24.9208  -18.9133
            9   C8x C    21.3785  -16.6877
            10  O1a O    22.4445  -18.8258
            11  C8y C    26.2024  -15.4701
            12  C8y C    21.3551  -15.2894
            13  C8y C    27.5132  -14.8118
            14  O1a O    20.1667  -14.5437
            15  C8x C    27.4898  -13.4135
            16  C8x C    28.6318  -15.5574
            17  C8x C    28.7308  -12.7551
            18  C8x C    29.8668  -14.8932
            19  C8y C    29.9135  -13.4951
            20  O1a O    31.1487  -12.8425
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  11 2
            21    9  12 2
            22   18  19 1
///
ENTRY       C01478                      Compound
NAME        Arsenic acid;
            Orthoarsenic acid
FORMULA     H3AsO4
MASS        141.9247
DBLINKS     CAS: 7778-39-4
            PubChem: 4650
            ChEBI: 18231
            NIKKAJI: J3.112G
ATOM        5
            1   Z   As   21.9977  -16.0321
            2   O1a O    21.9977  -17.4961
            3   O1a O    23.7043  -16.0425
            4   O1a O    20.6330  -16.0321
            5   O0  O    21.9977  -14.5474
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
///
ENTRY       C01479                      Compound
NAME        Atropine;
            dl-Hyoscyamine
FORMULA     C17H23NO3
MASS        289.1678
REMARK      Same as: D00113
COMMENT     Belladonna alkaloid
REACTION    R03563
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      3.1.1.10
DBLINKS     CAS: 51-55-8
            PubChem: 4651
            ChEBI: 16684
            KNApSAcK: C00002277
            3DMET: B04797
            NIKKAJI: J231.179H
ATOM        21
            1   C1x C    20.1138  -19.1608
            2   C1x C    20.4419  -17.9891
            3   C1y C    21.2855  -18.8796
            4   C1y C    21.6136  -17.7079
            5   N1y N    20.3482  -16.3956
            6   C1x C    23.1602  -18.8796
            7   C1x C    22.8790  -17.7079
            8   C1y C    24.1913  -19.4420
            9   O7a O    25.2693  -20.3325
            10  C7a C    26.4879  -20.3325
            11  C1c C    27.0972  -19.2545
            12  O6a O    27.0972  -21.4573
            13  C8y C    28.3158  -19.2545
            14  C1b C    26.4879  -18.2234
            15  O1a O    27.0972  -17.1455
            16  C8x C    29.0220  -20.4782
            17  C8x C    30.4220  -20.4785
            18  C8x C    31.1222  -19.2662
            19  C8x C    30.4161  -18.0425
            20  C8x C    29.0161  -18.0422
            21  C1a C    19.5991  -15.2114
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   14  15 1
            15    4   5 1
            16    7   8 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23    5  21 1
///
ENTRY       C01481                      Compound
NAME        Caffeate;
            Caffeic acid;
            3,4-Dihydroxycinnamic acid
FORMULA     C9H8O4
MASS        180.0423
COMMENT     usually trans-form (see [CPD:C01197])
PATHWAY     map01061  Biosynthesis of phenylpropanoids
ENZYME      1.13.11.34 (I)
DBLINKS     CAS: 331-39-5
            PubChem: 4652
            ChEBI: 17395
            KNApSAcK: C00000615
            PDB-CCD: DHC
            3DMET: B00301
            NIKKAJI: J1.524E
ATOM        13
            1   C8y C    27.4635  -17.6069
            2   C8x C    28.6643  -16.8968
            3   C8x C    27.4594  -18.9908
            4   C2b C    26.2592  -16.9211
            5   C8y C    29.8767  -17.5944
            6   C8x C    28.6719  -19.6884
            7   C8y C    29.8827  -18.9989
            8   O1a O    31.0734  -16.9040
            9   O1a O    31.0808  -19.6955
            10  C2b C    25.0359  -17.6370
            11  C6a C    23.8389  -16.9552
            12  O6a O    22.6603  -17.6448
            13  O6a O    23.9004  -15.5406
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     5   8 1
            8     7   9 1
            9     6   7 1
            10    4  10 2
            11   10  11 1
            12   11  12 1
            13   11  13 2
///
ENTRY       C01483                      Compound
NAME        Casein K
FORMULA     C5H10N2O2
MASS        130.0742
DBLINKS     PubChem: 4653
            NIKKAJI: J441.083A
ATOM        9
            1   C5a C     0.6552   -0.1586
            2   C1b C    -0.0138    0.2276
            3   N1b N     1.6655    0.2103
            4   O5a O     0.6552   -0.9345
            5   N1b N    -0.6793   -0.1586
            6   C1a C     2.4379   -0.2655
            7   C5a C    -1.3517    0.2276
            8   C1a C    -2.0207   -0.1586
            9   O5a O    -1.3517    1.0035
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C01484                      Compound
NAME        Chalcone;
            Benzylideneacetophenone;
            1,3-Diphenyl-2-propen-1-one
FORMULA     C15H12O
MASS        208.0888
REMARK
DBLINKS     CAS: 94-41-7
            PubChem: 4654
            ChEBI: 27618
            3DMET: B01455
            NIKKAJI: J4.699J
ATOM        16
            1   C8y C    28.0496  -15.8786
            2   C5a C    26.8289  -16.5855
            3   C8x C    29.2703  -16.5445
            4   C8x C    28.0263  -14.4769
            5   C2b C    25.6082  -15.9196
            6   O5a O    26.7940  -17.9871
            7   C8x C    30.4851  -15.8378
            8   C8x C    29.2178  -13.7468
            9   C2b C    24.4285  -16.6263
            10  C8x C    30.4501  -14.4301
            11  C8y C    23.1961  -15.9662
            12  C8x C    23.1727  -14.5646
            13  C8x C    22.0045  -16.6788
            14  C8x C    21.9462  -13.8928
            15  C8x C    20.7663  -16.0189
            16  C8x C    20.7312  -14.6112
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     7  10 2
            10    9  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 2
            16    8  10 1
            17   15  16 1
///
ENTRY       C01485                      Compound
NAME        Chlorate;
            Chloric acid
FORMULA     HO3Cl
MASS        83.9614
REACTION    R03575
ENZYME      1.97.1.1
DBLINKS     CAS: 7790-93-4
            PubChem: 4655
            ChEBI: 17322
            PDB-CCD: LCO
            3DMET: B00302
            NIKKAJI: J74.689D
ATOM        4
            1   X   Cl   22.0871  -15.9183
            2   O1a O    22.0871  -17.5820
            3   O0  O    23.5454  -14.9138
            4   O0  O    20.9052  -15.0013
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 2
///
ENTRY       C01486                      Compound
NAME        Chlorite;
            Chlorous acid
FORMULA     HO2Cl
MASS        67.9665
REACTION    R03575 R05721
ENZYME      1.13.11.49      1.97.1.1
DBLINKS     PubChem: 4656
            ChEBI: 29219
            3DMET: B00303
            NIKKAJI: J441.130G
ATOM        3
            1   X   Cl   22.7360  -15.9164
            2   O1a O    22.7360  -17.4746
            3   O0  O    21.5229  -15.1190
BOND        2
            1     1   2 1
            2     1   3 2
///
ENTRY       C01487                      Compound
NAME        D-Allose
FORMULA     C6H12O6
MASS        180.0634
REMARK
REACTION    R03576
PATHWAY     ko02010  ABC transporters
ENZYME      2.7.1.55
DBLINKS     CAS: 2595-97-3
            PubChem: 4657
            ChEBI: 4093
            3DMET: B04798
            NIKKAJI: J14.386C
ATOM        12
            1   C1y C    36.7384  -21.3674
            2   C1y C    36.7384  -22.7679
            3   O2x O    37.9463  -20.6672
            4   C1b C    35.5246  -20.6672
            5   C1y C    37.9463  -23.4681
            6   O1a O    35.5246  -23.4681
            7   C1y C    39.1658  -21.3674
            8   O1a O    34.4626  -21.5776
            9   C1y C    39.1658  -22.7679
            10  O1a O    37.9463  -24.8685
            11  O1a O    40.3737  -20.6672
            12  O1a O    40.3737  -23.4681
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C01488                      Compound
NAME        D-Apiose
FORMULA     C5H10O5
MASS        150.0528
REACTION    R03577
ENZYME      1.1.1.114
DBLINKS     CAS: 639-97-4
            PubChem: 4658
            ChEBI: 16689
            NIKKAJI: J17.019D
ATOM        10
            1   C1d C    22.0707  -16.8678
            2   C1c C    22.0707  -15.4701
            3   C1b C    20.8534  -17.5699
            4   C1b C    23.2816  -17.5699
            5   O1a O    23.4618  -16.8678
            6   C4a C    22.0707  -14.0661
            7   O1a O    23.4683  -15.4701
            8   O1a O    20.8534  -18.9739
            9   O1a O    23.2816  -18.9739
            10  O4a O    23.2816  -13.3705
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 2
///
ENTRY       C01489                      Compound
NAME        D-Iditol
FORMULA     C6H14O6
MASS        182.079
REACTION    R02896
ENZYME      1.1.1.15
DBLINKS     CAS: 25878-23-3
            PubChem: 4659
            ChEBI: 17459
            NIKKAJI: J92.812G
ATOM        12
            1   C1c C    22.1305  -15.4684
            2   C1c C    22.1305  -16.8716
            3   C1c C    22.1305  -14.0718
            4   O1a O    23.5272  -15.4684
            5   C1c C    22.1305  -18.2682
            6   O1a O    20.7274  -16.8716
            7   C1b C    22.1305  -12.6685
            8   O1a O    20.7274  -14.0718
            9   C1b C    22.1305  -19.6715
            10  O1a O    23.5272  -18.2682
            11  O1a O    23.3406  -11.9671
            12  O1a O    23.3406  -20.3729
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
///
ENTRY       C01490                      Compound
NAME        Dermatan;
            Dermatan L-iduronate
FORMULA     (C14H21NO11)n
REACTION    R04104 R07288
ENZYME      2.8.2.33        5.1.3.19
DBLINKS     PubChem: 4660
            ChEBI: 4439
ATOM        28
            1   C1y C    28.5757  -20.4401
            2   C1y C    29.7762  -19.7466
            3   C1y C    29.7759  -18.3466
            4   O2x O    28.5633  -17.6469
            5   C1y C    27.3628  -18.3404
            6   C1y C    27.3631  -19.7404
            7   C1y C    24.2900  -22.8900
            8   C1x C    24.2900  -24.2900
            9   C1y C    25.5024  -24.9900
            10  C1y C    26.7149  -24.2900
            11  C1y C    26.7149  -22.8900
            12  O2x O    25.5024  -22.1900
            13  Z   *    19.4376  -25.4800
            14  O1a O    27.9460  -25.0010
            15  O1a O    25.5024  -26.3898
            16  C6a C    23.0776  -22.1900
            17  O2a O    28.5760  -22.2490
            18  O1a O    30.9714  -17.6557
            19  C1b C    26.1554  -17.6437
            20  O1a O    26.1562  -20.4376
            21  N1b N    30.9662  -20.4334
            22  O6a O    21.8821  -22.8804
            23  O6a O    23.0775  -20.7902
            24  C5a C    30.9666  -21.8397
            25  C1a C    32.1592  -22.5281
            26  Z   *    34.8837  -19.9477
            27  O5a O    29.7344  -22.5517
            28  O1a O    24.9654  -18.2037
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13    8  13 1 #Down
            14   10  14 1 #Down
            15    9  15 1 #Up
            16    7  16 1 #Down
            17   11  17 1 #Up
            18    1  17 1 #Up
            19    3  18 1 #Up
            20    5  19 1 #Up
            21    6  20 1 #Up
            22    2  21 1 #Down
            23   16  22 1
            24   16  23 2
            25   21  24 1
            26   24  25 1
            27   18  26 1
            28   24  27 2
            29   19  28 1
BRACKET     1    20.9300  -25.9000   20.9300  -22.1200
            1    33.5300  -17.7100   33.5300  -21.4900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  14  15  16  17
            1   18  19  20  21  22  23  24  25  27  28
  REPEAT    1
///
ENTRY       C01491                      Compound
NAME        Factor H;
            Complement factor H
ENZYME      3.4.21.45 (C)
DBLINKS     CAS: 80295-65-4
            PubChem: 4661
///
ENTRY       C01492                      Compound
NAME        Factor X
DBLINKS     CAS: 9001-29-0
            PubChem: 4662
///
ENTRY       C01493                      Compound
NAME        Farnesol
REMARK
COMMENT     generic compound in reaction hierarchy
            2-trans,6-trans-Farnesol [CPD:C01126]
            2-cis,6-trans-Farnesol [CPD:C03220]
REACTION    R08144 R08145
PATHWAY     ko00981  Insect hormone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      3.1.7.1
DBLINKS     CAS: 4602-84-0
            PubChem: 4663
            ChEBI: 28600
            LipidBank: IIP0051
            KNApSAcK: C00003132
            3DMET: B01456
            NIKKAJI: J8.753J
///
ENTRY       C01494                      Compound
NAME        Ferulate;
            Ferulic acid;
            4-Hydroxy-3-methoxycinnamic acid;
            3-Methoxy-4-hydroxy-trans-cinnamate
FORMULA     C10H10O4
MASS        194.0579
REMARK
REACTION    R02194 R03366 R03579 R03580 R05700 R05701 R05744 R07292
            R07440 R08839
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.68        1.14.13.-       2.1.1.68        2.4.1.120
            2.4.1.126       3.1.1.73        3.5.1.71        6.2.1.12
            6.2.1.34
DBLINKS     CAS: 1135-24-6
            PubChem: 4664
            ChEBI: 17620
            KNApSAcK: C00002743
            PDB-CCD: FER
            3DMET: B00304
            NIKKAJI: J7.273G
ATOM        14
            1   C8y C    25.2000  -22.7500
            2   C8x C    25.2000  -24.1500
            3   C8x C    26.4124  -24.8500
            4   C8y C    27.6249  -24.1500
            5   C8y C    27.6249  -22.7500
            6   C8x C    26.4124  -22.0500
            7   O2a O    28.8560  -22.0390
            8   C1a C    28.8560  -20.6390
            9   O1a O    28.8560  -24.8610
            10  C2b C    23.9876  -22.0500
            11  C2b C    22.7921  -22.7404
            12  C6a C    21.6047  -22.0549
            13  O6a O    20.4135  -22.7429
            14  O6a O    21.6045  -20.6502
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     4   9 1
            10    1  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14   12  14 2
///
ENTRY       C01495                      Compound
NAME        Flavonol
FORMULA     C15H10O3
MASS        238.063
COMMENT     generic compound in reaction hierarchy
REACTION    R03267 R07338 R07368
PATHWAY     map01060  Biosynthesis of plant secondary metabolites
ENZYME      1.14.11.23      2.4.1.91        2.4.1.237
DBLINKS     PubChem: 4665
            ChEBI: 5078
            3DMET: B00305
            NIKKAJI: J1.628D
ATOM        18
            1   C8y C     0.2897    0.1241
            2   C8y C     0.9379    0.5000
            3   O2x O    -0.3621    0.5000
            4   C8y C     0.2897   -0.6241
            5   C8x C     1.5897    0.1241
            6   C8x C     0.9379    1.2483
            7   C8y C    -1.0103    0.1241
            8   C8y C    -0.3621   -1.0000
            9   O1a O     0.9310   -1.0000
            10  C8x C     2.2379    0.5000
            11  C8x C     1.5897    1.6241
            12  C8y C    -1.0103   -0.6241
            13  C8x C    -1.6586    0.5000
            14  O5x O    -0.3621   -1.7517
            15  C8x C     2.2379    1.2483
            16  C8x C    -1.6586   -1.0000
            17  C8x C    -2.3103    0.1241
            18  C8x C    -2.3103   -0.6241
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16   13  17 2
            17   16  18 2
            18    8  12 1
            19   11  15 2
            20   17  18 1
///
ENTRY       C01496                      Compound
NAME        Fructose;
            arabino-Hexulose
REMARK
DBLINKS     PubChem: 4666
            ChEBI: 28757
            NIKKAJI: J4.580B
///
ENTRY       C01498                      Compound
NAME        Gelatine;
            Gelatin
REMARK      Same as: D00115
PATHWAY     ko05146  Amoebiasis
DBLINKS     PubChem: 4667
            NIKKAJI: J203.765C
///
ENTRY       C01499                      Compound
NAME        Geranial;
            trans-Citral
FORMULA     C10H16O
MASS        152.1201
REMARK
REACTION    R03581 R08086 R08099 R08398
PATHWAY     ko00281  Geraniol degradation
            map01062  Biosynthesis of terpenoids and steroids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.183       1.2.1.-
DBLINKS     CAS: 141-27-5 5392-40-5
            PubChem: 4668
            ChEBI: 16980
            LIPIDMAPS: LMPR0102010003
            KNApSAcK: C00003035
            3DMET: B00306
            NIKKAJI: J2.026E J3.073B
ATOM        11
            1   C2c C    23.3454  -16.5256
            2   C1b C    22.1288  -17.2272
            3   C2b C    24.5553  -17.2272
            4   C1a C    23.3454  -15.1289
            5   C1b C    20.9189  -16.5256
            6   C4a C    25.7653  -16.5256
            7   C2b C    19.7088  -17.2272
            8   O4a O    26.9818  -17.2272
            9   C2c C    18.4924  -16.5256
            10  C1a C    17.2823  -17.2272
            11  C1a C    18.4924  -15.1289
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     9  10 1
            10    9  11 1
///
ENTRY       C01500                      Compound
NAME        Geraniol
FORMULA     C10H18O
MASS        154.1358
REMARK
REACTION    R03581 R08396 R08501 R08502 R08785
PATHWAY     ko00281  Geraniol degradation
            ko00902  Monoterpenoid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.183       1.14.14.-       3.1.7.3
DBLINKS     CAS: 106-24-1
            PubChem: 4669
            ChEBI: 17447
            LipidBank: IIP0004
            KNApSAcK: C00000845
            3DMET: B00307
            NIKKAJI: J3.240I
ATOM        11
            1   C2c C    23.3454  -16.5256
            2   C1b C    22.1288  -17.2272
            3   C2b C    24.5553  -17.2272
            4   C1a C    23.3454  -15.1289
            5   C1b C    20.9189  -16.5256
            6   C1b C    25.7653  -16.5256
            7   C2b C    19.7088  -17.2272
            8   O1a O    26.9818  -17.2272
            9   C2c C    18.4924  -16.5256
            10  C1a C    17.2823  -17.2272
            11  C1a C    18.4924  -15.1289
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     9  10 1
            10    9  11 1
///
ENTRY       C01501            Peptide   Compound
NAME        Glucagon
FORMULA     C153H225N43O49S
MASS        3480.6157
SEQUENCE    His Ser Gln Gly Thr Phe Thr Ser Asp Tyr Ser Lys Tyr Leu Asp Ser
            Arg Arg Ala Gln Asp Phe Val Gln Trp Leu Met Asn Thr
  ORGANISM  Human [HSA:2641]
REMARK      Same as: D00116
COMMENT     Glucagon is a single-chain polypeptide that contains 29 amino acid
            residues.
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
DBLINKS     CAS: 9007-92-5
            PubChem: 4670
            NIKKAJI: J9.063H
///
ENTRY       C01502                      Compound
NAME        o-Methoxyphenol;
            Guaiacol;
            Catechol monomethyl ether
FORMULA     C7H8O2
MASS        124.0524
REMARK      Same as: D00117
REACTION    R00827
ENZYME      2.1.1.6
DBLINKS     CAS: 90-05-1
            PubChem: 4671
            ChEBI: 28591
            KNApSAcK: C00002654 C00029459
            PDB-CCD: JZ3
            3DMET: B00308
            NIKKAJI: J3.217D
ATOM        9
            1   C8y C    22.1741  -16.1500
            2   C8y C    20.9515  -15.4522
            3   C8x C    22.1741  -17.5582
            4   O2a O    23.3775  -15.4522
            5   C8x C    19.7481  -16.1500
            6   O1a O    20.9515  -14.2033
            7   C8x C    20.9515  -18.2687
            8   C1a C    24.5872  -16.1435
            9   C8x C    19.7481  -17.5582
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7   9 2
///
ENTRY       C01504                      Compound
NAME        Indanone;
            Hydrindone;
            1-Indanone
FORMULA     C9H8O
MASS        132.0575
REACTION    R03582 R03583 R05430 R05431 R05432 R05433 R05540
PATHWAY     ko00628  Fluorene degradation
ENZYME      1.1.1.112       1.14.12.-
DBLINKS     CAS: 83-33-0
            PubChem: 4672
            ChEBI: 17404
            3DMET: B00309
            NIKKAJI: J4.629I
ATOM        10
            1   C8y C     0.0379    0.2483
            2   C8y C     0.0379   -0.5103
            3   C5x C     0.7586    0.4793
            4   C8x C    -0.6207    0.6241
            5   C8x C    -0.6207   -0.8931
            6   C1x C     0.7552   -0.7414
            7   C1x C     1.2000   -0.1345
            8   O5x O     0.9931    1.1931
            9   C8x C    -1.2690    0.2483
            10  C8x C    -1.2690   -0.5103
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6   7 1
            11    9  10 1
///
ENTRY       C01505            Peptide   Compound
NAME        Kallidin;
            Lysylbradykinin;
            Lysyl-bradykinin
FORMULA     C56H85N17O12
MASS        1187.6564
SEQUENCE    Lys Arg Pro Pro Gly Phe Ser Pro Phe Arg
  ORGANISM  Human [HSA:3827]
REMARK
COMMENT     peptide
            inflammatory mediator
            bradykinin receptor B2 (BDKRB2) agonist [HSA:624]
DBLINKS     CAS: 342-10-9
            PubChem: 4673
            NIKKAJI: J5.687A
ATOM        85
            1   N1b N     9.3800  -30.0300
            2   C1c C    10.5700  -29.3300
            3   C5a C    11.8300  -30.0300
            4   N1y N    13.0200  -29.3300
            5   C1b C    10.5700  -27.9300
            6   C1b C    11.7600  -27.1600
            7   C1b C    11.7600  -25.7600
            8   N1b N    12.9500  -25.0600
            9   C2c C    12.9500  -23.6600
            10  N2a N    11.7600  -23.0300
            11  N1a N    14.1400  -22.9600
            12  O5a O    11.8300  -31.4300
            13  C1y C    14.4200  -29.3300
            14  C1x C    14.8400  -28.0000
            15  C1x C    13.7200  -27.1600
            16  C1x C    12.6000  -28.0000
            17  C5a C    15.6800  -30.0300
            18  N1y N    16.8700  -29.3300
            19  C1y C    18.2700  -29.3300
            20  C1x C    18.6900  -28.0000
            21  C1x C    17.5700  -27.1600
            22  C1x C    16.4500  -28.0000
            23  C5a C    19.5300  -30.0300
            24  N1b N    20.7200  -29.3300
            25  C1b C    21.9100  -30.0300
            26  C5a C    23.1700  -29.3300
            27  N1b N    24.3600  -30.0300
            28  C1c C    25.6200  -29.3300
            29  C5a C    26.8100  -30.0300
            30  N1b N    28.0000  -29.3300
            31  C1c C    29.2600  -30.0300
            32  O5a O    15.6800  -31.4300
            33  O5a O    19.5300  -31.4300
            34  O5a O    23.1700  -27.9300
            35  O5a O    26.8100  -31.2900
            36  C1b C    25.6200  -27.9300
            37  C8y C    26.8100  -27.1600
            38  C8x C    28.0000  -27.8600
            39  C8x C    29.1900  -27.1600
            40  C8x C    29.2600  -25.7600
            41  C8x C    28.0000  -25.0600
            42  C8x C    26.8100  -25.7600
            43  C5a C    30.4500  -29.3300
            44  C1b C    29.2600  -31.4300
            45  N1y N    31.6400  -29.9600
            46  O5a O    30.4500  -27.9300
            47  C1x C    31.2200  -31.3600
            48  C1x C    32.4100  -32.1300
            49  C1x C    33.5300  -31.2900
            50  C1y C    33.0400  -29.9600
            51  O1a O    28.0000  -32.1300
            52  C5a C    34.2300  -29.3300
            53  N1b N    35.4900  -30.0300
            54  C1c C    36.6800  -29.3300
            55  C5a C    37.8700  -30.0300
            56  N1b N    39.1300  -29.3300
            57  C1c C    40.3200  -30.0300
            58  C6a C    41.5100  -29.3300
            59  O6a O    42.7700  -30.0300
            60  O5a O    34.2300  -27.9300
            61  O5a O    37.8700  -31.4300
            62  O6a O    41.5100  -27.9300
            63  C1b C    40.3200  -31.4300
            64  C1b C    41.5100  -32.1300
            65  C1b C    41.5100  -33.5300
            66  N1b N    42.7700  -34.2300
            67  C2c C    42.7700  -35.6300
            68  N1a N    43.9600  -36.3300
            69  N2a N    41.5100  -36.3300
            70  C1b C    36.6800  -27.9300
            71  C8y C    37.8700  -27.1600
            72  C8x C    39.1300  -27.8600
            73  C8x C    40.3200  -27.1600
            74  C8x C    40.3200  -25.7600
            75  C8x C    39.1300  -25.0600
            76  C8x C    37.8700  -25.7600
            77  C5a C     8.1619  -29.3399
            78  O5a O     8.2202  -27.9306
            79  C1c C     6.9637  -30.0055
            80  N1a N     5.7497  -29.2770
            81  C1b C     6.9338  -31.4300
            82  C1b C     8.1481  -32.1267
            83  C1b C     8.1519  -33.5267
            84  C1b C     9.3662  -34.2234
            85  N1a N     9.3700  -35.6234
BOND        89
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1 #Up
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 2
            10    9  11 1
            11    3  12 2
            12    4  13 1
            13   13  14 1 #Up
            14   14  15 1
            15   15  16 1
            16    4  16 1
            17   13  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   18  22 1
            24   19  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   17  32 2
            34   23  33 2
            35   26  34 2
            36   29  35 2
            37   28  36 1 #Up
            38   36  37 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   37  42 1
            45   31  43 1
            46   31  44 1 #Down
            47   43  45 1
            48   43  46 2
            49   45  47 1
            50   47  48 1
            51   48  49 1
            52   50  49 1 #Down
            53   45  50 1
            54   44  51 1
            55   50  52 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  59 1
            63   52  60 2
            64   55  61 2
            65   58  62 2
            66   57  63 1 #Down
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   67  69 2
            73   54  70 1 #Up
            74   70  71 1
            75   71  72 2
            76   72  73 1
            77   73  74 2
            78   74  75 1
            79   75  76 2
            80   71  76 1
            81    1  77 1
            82   77  78 2
            83   77  79 1
            84   79  80 1
            85   79  81 1 #Down
            86   81  82 1
            87   82  83 1
            88   83  84 1
            89   84  85 1
///
ENTRY       C01506                      Compound
NAME        L-Glycol
FORMULA     C2H5O2R
COMMENT     generic compound in reaction hierarchy
REACTION    R03584 R03585
ENZYME      1.1.1.185
DBLINKS     PubChem: 4674
            ChEBI: 27636
ATOM        5
            1   C1c C    22.1746  -16.8501
            2   C1b C    22.1681  -15.4367
            3   O1a O    20.9355  -17.5149
            4   R   R    23.3622  -17.5859
            5   O1a O    20.9096  -14.8623
BOND        4
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
///
ENTRY       C01507                      Compound
NAME        L-Iditol
FORMULA     C6H14O6
MASS        182.079
REACTION    R07145
ENZYME      1.1.1.14
DBLINKS     CAS: 488-45-9
            PubChem: 4675
            ChEBI: 18202
            NIKKAJI: J92.811I
ATOM        12
            1   C1c C    22.1488  -16.8822
            2   C1c C    22.1488  -15.5265
            3   C1c C    22.1488  -18.2441
            4   O1a O    23.5107  -16.8822
            5   C1c C    22.1488  -14.1645
            6   O1a O    20.7931  -15.5265
            7   C1b C    22.1488  -19.5999
            8   O1a O    20.7931  -18.2441
            9   C1b C    22.1488  -12.4214
            10  O1a O    23.5107  -14.1645
            11  O1a O    23.1234  -20.6370
            12  O1a O    23.3296  -11.7405
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
///
ENTRY       C01508                      Compound
NAME        L-Lyxose
FORMULA     C5H10O5
MASS        150.0528
REMARK
REACTION    R01906
PATHWAY     ko00040  Pentose and glucuronate interconversions
ENZYME      5.3.1.-
DBLINKS     CAS: 1949-78-6
            PubChem: 4676
            ChEBI: 28480
            3DMET: B04799
            NIKKAJI: J14.174G
ATOM        10
            1   C1y C    25.6493  -16.5201
            2   C1y C    26.8686  -15.8201
            3   C1y C    24.4477  -15.8201
            4   O1a O    25.6610  -17.9202
            5   C1y C    26.8686  -14.4200
            6   O1a O    28.0821  -16.5201
            7   C1x C    24.4477  -14.4200
            8   O1a O    23.2401  -16.5201
            9   O2x O    25.6493  -13.7142
            10  O1a O    28.0821  -13.7142
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Either
            10    7   9 1
///
ENTRY       C01510                      Compound
NAME        L-Xylose;
            L-Xylofuranose
FORMULA     C5H10O5
MASS        150.0528
REMARK
REACTION    R03586
ENZYME      1.1.1.113
DBLINKS     CAS: 609-06-3
            PubChem: 4677
            ChEBI: 17979
            3DMET: B04800
            NIKKAJI: J82.126H
ATOM        10
            1   C1y C    20.7900  -16.4500
            2   C1y C    22.1900  -16.4500
            3   C1y C    22.6226  -15.1185
            4   O2x O    21.4900  -14.2956
            5   C1y C    20.3574  -15.1185
            6   O1a O    23.8351  -14.4185
            7   O1a O    23.1799  -17.4399
            8   O1a O    20.0900  -17.6624
            9   C1b C    19.1449  -14.4185
            10  O1a O    17.9325  -15.1185
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     3   6 1 #Either
            7     2   7 1 #Up
            8     1   8 1 #Down
            9     5   9 1 #Down
            10    9  10 1
///
ENTRY       C01512                      Compound
NAME        Loganate;
            Loganic acid
FORMULA     C16H24O10
MASS        376.1369
REMARK
REACTION    R03554 R05832 R05833 R05898
PATHWAY     ko00902  Monoterpenoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.3.9         1.14.13.74      2.1.1.50
DBLINKS     CAS: 22255-40-9
            PubChem: 4678
            ChEBI: 30632
            KNApSAcK: C00010604
            3DMET: B01457
            NIKKAJI: J15.893C
ATOM        26
            1   C1y C     0.4310    0.8448
            2   C1y C     0.4310    1.6035
            3   C1y C     1.0828    0.4621
            4   C1y C    -0.2897    0.6138
            5   C2y C     1.0828    1.9793
            6   C1x C    -0.2862    1.8345
            7   O2a O     1.0690   -0.6966
            8   O2x O     1.7379    0.8448
            9   C1y C    -0.7276    1.2276
            10  C1a C    -0.5241   -0.1000
            11  C2x C     1.7379    1.6035
            12  C6a C     1.0793    2.7276
            13  C1y C     0.2586   -1.2966
            14  O1a O    -1.4793    1.2345
            15  O6a O     1.7310    3.1034
            16  O6a O     0.4276    3.1000
            17  O2x O    -0.3966   -0.9241
            18  C1y C     0.2586   -2.0448
            19  C1y C    -1.0483   -1.2966
            20  C1y C    -0.3966   -2.4241
            21  O1a O     0.9069   -2.4241
            22  C1y C    -1.0483   -2.0448
            23  C1b C    -1.6897   -0.9241
            24  O1a O    -0.3966   -3.1724
            25  O1a O    -1.6897   -2.4241
            26  O1a O    -2.2655   -1.4069
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 2
            11    5  12 1
            12   13   7 1 #Up
            13    9  14 1 #Up
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1 #Up
            24   22  25 1 #Down
            25   23  26 1
            26    6   9 1
            27    8  11 1
            28   20  22 1
///
ENTRY       C01513                      Compound
NAME        Lupinate;
            Lupinic acid;
            3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine;
            (S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-
            yl}propanoic acid
FORMULA     C13H18N6O3
MASS        306.144
REACTION    R03133
PATHWAY     ko00908  Zeatin biosynthesis
ENZYME      2.5.1.50
DBLINKS     CAS: 67392-79-4
            PubChem: 4679
            ChEBI: 6572
            3DMET: B01458
            NIKKAJI: J14.630G
ATOM        22
            1   C8y C    25.4100  -18.0600
            2   C8y C    25.4100  -16.6600
            3   N4y N    24.0100  -18.4800
            4   N5x N    26.6000  -18.7600
            5   C8y C    26.6000  -15.9600
            6   N5x N    24.0100  -16.2400
            7   C8x C    23.2400  -17.3600
            8   C8x C    27.7900  -18.0600
            9   N5x N    27.7900  -16.6600
            10  N1b N    26.6000  -14.5600
            11  C1b C    27.8124  -13.8600
            12  C2b C    29.0079  -14.5504
            13  C2c C    30.1953  -13.8649
            14  C1b C    31.3865  -14.5529
            15  C1a C    30.1955  -12.4602
            16  O1a O    32.5760  -13.8662
            17  C1b C    24.0100  -19.8800
            18  C1c C    22.7976  -20.5800
            19  C6a C    21.6021  -19.8896
            20  N1a N    22.7975  -21.9798
            21  O6a O    20.4147  -20.5751
            22  O6a O    21.6020  -18.4803
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6   7 2
            11    8   9 2
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   13  15 1
            17   14  16 1
            18    3  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1 #Up
            22   19  21 1
            23   19  22 2
///
ENTRY       C01514                      Compound
NAME        Luteolin;
            3',4',5,7-Tetrahydroxyflavone;
            5,7,3',4'-Tetrahydroxyflavone
FORMULA     C15H10O6
MASS        286.0477
REMARK
REACTION    R03587 R03588 R03589 R03590 R06537
PATHWAY     ko00941  Flavonoid biosynthesis
            ko00944  Flavone and flavonol biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.22      1.14.13.21      2.1.1.42        2.4.1.81
            2.4.1.189
DBLINKS     CAS: 491-70-3
            PubChem: 4680
            ChEBI: 15864
            KNApSAcK: C00000674
            3DMET: B00310
            NIKKAJI: J1.554G
ATOM        21
            1   C8y C    23.7862  -15.4994
            2   C8y C    23.7805  -16.9024
            3   O2x O    25.0030  -14.8008
            4   C8x C    22.5753  -14.7949
            5   C8y C    24.9914  -17.6011
            6   C8y C    22.5753  -17.5954
            7   C8y C    26.2082  -15.5111
            8   C8y C    21.3585  -15.4994
            9   C8x C    26.2023  -16.9084
            10  O5x O    24.9856  -19.0041
            11  C8x C    21.3585  -16.9024
            12  O1a O    22.5810  -18.9984
            13  C8y C    27.4250  -14.8124
            14  O1a O    20.1474  -14.7949
            15  C8x C    28.6301  -15.5227
            16  C8x C    27.4250  -13.4151
            17  C8y C    29.8469  -14.8241
            18  C8x C    28.6418  -12.7224
            19  C8y C    29.8527  -13.4268
            20  O1a O    31.0521  -15.5285
            21  O1a O    31.0695  -12.7339
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   17  20 1
            20   19  21 1
            21    7   9 2
            22    8  11 2
            23   18  19 1
///
ENTRY       C01516                      Compound
NAME        Morphine
FORMULA     C17H19NO3
MASS        285.1365
REMARK      Same as: D08233
COMMENT     Source: Papaver somniferum [TAX:3469]
            opium alkaloid
REACTION    R03591 R03592 R03697 R08262 R08263 R08265
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko00982  Drug metabolism - cytochrome P450
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      1.1.1.218       1.14.14.1       2.4.1.17
DBLINKS     CAS: 57-27-2
            PubChem: 4681
            ChEBI: 17303
            KNApSAcK: C00001889
            PDB-CCD: MOI
            3DMET: B04801
            NIKKAJI: J2.323J
ATOM        21
            1   C1z C    21.5384  -23.5506
            2   C8y C    21.5384  -22.2288
            3   C1y C    22.7210  -24.2462
            4   C1y C    20.4253  -24.1767
            5   C1x C    22.7210  -22.9245
            6   C8y C    20.4253  -21.6027
            7   C8y C    22.7210  -21.6027
            8   C1y C    23.8341  -23.5506
            9   C2x C    22.7210  -25.4984
            10  O2x O    19.1036  -22.8548
            11  C1y C    20.4253  -25.4984
            12  C1x C    24.9471  -22.9245
            13  C8y C    20.4253  -20.2809
            14  C1x C    23.8341  -22.2983
            15  C8x C    22.7210  -20.2809
            16  N1y N    24.9471  -24.2462
            17  C2x C    21.5384  -26.1941
            18  O1a O    19.3123  -26.1941
            19  C8x C    21.6080  -19.6549
            20  O1a O    19.3123  -19.6549
            21  C1a C    26.3437  -24.2462
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25   16  21 1
///
ENTRY       C01517                      Compound
NAME        Naproxen
FORMULA     C14H14O3
MASS        230.0943
REMARK      Same as: D00118
ENZYME      1.14.99.1 (I)
DBLINKS     CAS: 22204-53-1
            PubChem: 4682
            NIKKAJI: J9.289D
ATOM        17
            1   C8y C    28.5600  -24.7800
            2   C8y C    28.5600  -26.1100
            3   C8x C    29.7500  -24.0800
            4   C8x C    27.4400  -24.0800
            5   C8x C    27.4400  -26.8100
            6   C8x C    29.7500  -26.8100
            7   C8y C    30.9400  -24.7800
            8   C8x C    26.2500  -24.7800
            9   C8y C    26.2500  -26.1100
            10  C8x C    30.9400  -26.0400
            11  C1c C    32.1300  -24.0800
            12  O2a O    25.0600  -26.8100
            13  C6a C    33.2500  -24.7800
            14  C1a C    32.1300  -22.7500
            15  C1a C    23.3800  -25.7600
            16  O6a O    34.6500  -23.8700
            17  O6a O    33.2500  -26.1100
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17    7  10 1
            18    8   9 1
///
ENTRY       C01518                      Compound
NAME        Nigerose;
            Sakebiose
FORMULA     C12H22O11
MASS        342.1162
DBLINKS     CAS: 497-48-3
            PubChem: 4683
            ChEBI: 7570
            PDB-CCD: NGR
            NIKKAJI: J92.820H
ATOM        23
            1   C1y C    24.0590  -14.5038
            2   O2a O    24.0654  -16.0996
            3   C1y C    22.8640  -13.8109
            4   C1y C    25.2733  -13.8109
            5   C1y C    22.4826  -17.0086
            6   C1y C    22.8640  -12.4252
            7   O1a O    21.6752  -14.5038
            8   C1y C    25.2733  -12.4252
            9   O1a O    26.4619  -14.5038
            10  O2x O    21.2684  -16.3221
            11  C1y C    22.4826  -18.3943
            12  O2x O    24.0590  -11.7449
            13  C1b C    21.6752  -11.7449
            14  O1a O    26.3919  -11.7449
            15  C1y C    20.0797  -17.0086
            16  C1y C    21.2684  -19.0808
            17  O1a O    23.6776  -19.0808
            18  O1a O    20.6265  -12.6285
            19  C1y C    20.0797  -18.3943
            20  C1b C    18.8846  -16.3221
            21  O1a O    21.2748  -20.5430
            22  O1a O    18.8846  -19.0808
            23  O1a O    17.8358  -17.2119
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  12 1
            24   16  19 1
///
ENTRY       C01520                      Compound
NAME        Pachyman
DBLINKS     CAS: 9037-88-1
            PubChem: 4684
///
ENTRY       C01522                      Compound
NAME        Pre-tRNA
DBLINKS     PubChem: 4685
///
ENTRY       C01523                      Compound
NAME        Pregnane
FORMULA     C21H36
MASS        288.2817
DBLINKS     CAS: 481-26-5
            PubChem: 4686
            ChEBI: 8386
            LipidBank: SST0095
            NIKKAJI: J143.407A
ATOM        21
            1   C1y C     0.2172   -0.5862
            2   C1y C    -0.4448   -0.2103
            3   C1y C     0.8724   -0.2034
            4   C1x C     0.2034   -1.3379
            5   C1z C    -1.0931   -0.5931
            6   C1x C    -0.4483    0.5483
            7   C1z C     0.8724    0.5552
            8   C1x C     2.1897   -0.2069
            9   C1x C    -0.4379   -1.7172
            10  C1y C    -1.0931   -1.3448
            11  C1x C    -1.7448   -0.2207
            12  C1a C    -1.1035    0.2793
            13  C1x C     0.2103    0.9310
            14  C1y C     1.5379    0.9345
            15  C1a C     0.8690    2.5552
            16  C1x C     2.1931    0.5517
            17  C1x C    -1.7448   -1.7241
            18  C1x C    -2.3862   -0.5931
            19  C1b C     1.5379    1.6793
            20  C1x C    -2.3862   -1.3448
            21  C1a C     2.1828    2.0448
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1
            19   17  20 1
            20   19  21 1
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
///
ENTRY       C01525                      Compound
NAME        R'C(R)SH
FORMULA     CH2SR2
REACTION    R00057
ENZYME      1.8.3.2
DBLINKS     PubChem: 4687
ATOM        4
            1   C1c C     0.0000    0.0000
            2   S1a S     0.7138   -0.4138
            3   R   R    -0.7138   -0.4138
            4   R   R     0.0000    0.8276
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       C01526                      Compound
NAME        Ricinine
FORMULA     C8H8N2O2
MASS        164.0586
REMARK
COMMENT     Source: Ricinus communis [TAX:3988]
            Pyridine alkaloids
REACTION    R03593
ENZYME      3.5.5.2
DBLINKS     CAS: 524-40-3
            PubChem: 4688
            ChEBI: 18043
            KNApSAcK: C00002069
            3DMET: B00311
            NIKKAJI: J89.951H
ATOM        12
            1   C8y C    22.1801  -15.7929
            2   C8y C    20.9626  -15.0946
            3   C8y C    22.1801  -17.1962
            4   C3b C    23.3847  -15.0881
            5   C8x C    19.7517  -15.7929
            6   O2a O    20.9563  -13.6977
            7   N4y N    20.9626  -17.9138
            8   O5x O    23.3910  -17.8947
            9   N3a N    24.5957  -14.3896
            10  C8x C    19.7517  -17.1962
            11  C1a C    22.1608  -12.9994
            12  C1a C    20.9563  -19.3042
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 3
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  10 1
///
ENTRY       C01527                      Compound
NAME        Scopolin
FORMULA     C16H18O9
MASS        354.0951
REMARK
REACTION    R03594
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.128
DBLINKS     CAS: 531-44-2
            PubChem: 4689
            ChEBI: 16065
            KNApSAcK: C00002500
            3DMET: B01459
            NIKKAJI: J821.135C
ATOM        25
            1   C8y C    28.6665  -18.9492
            2   C8y C    28.6665  -20.3476
            3   C8x C    29.8775  -21.0468
            4   C8y C    31.0886  -20.3476
            5   C8y C    31.0886  -18.9492
            6   C8x C    29.8775  -18.2500
            7   C8x C    27.4555  -18.2500
            8   C8x C    26.2444  -18.9492
            9   C8y C    26.2444  -20.3476
            10  O7x O    27.4555  -21.0468
            11  O2a O    32.3183  -21.0578
            12  O2a O    32.3183  -18.2390
            13  C1a C    32.3183  -16.8406
            14  O6a O    25.0147  -21.0578
            15  C1y C    33.5293  -21.7570
            16  O2x O    33.5296  -23.1440
            17  C1y C    34.7409  -23.8430
            18  C1y C    35.9518  -23.1436
            19  C1y C    35.9515  -21.7566
            20  C1y C    34.7403  -21.0576
            21  C1b C    34.7411  -25.2420
            22  O1a O    35.9586  -25.9447
            23  O1a O    37.1530  -23.8370
            24  O1a O    37.1569  -21.0603
            25  O1a O    34.7400  -19.6484
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    4  11 1
            13    5  12 1
            14   12  13 1
            15    9  14 2
            16   15  11 1 #Up
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23   17  21 1 #Up
            24   21  22 1
            25   18  23 1 #Down
            26   19  24 1 #Up
            27   20  25 1 #Down
///
ENTRY       C01528                      Compound
NAME        Selenide;
            Hydrogen selenide
FORMULA     H2Se
MASS        81.9322
REACTION    R03595 R03596 R03597 R03598 R03599 R03600 R03601
PATHWAY     ko00450  Selenoamino acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.8.1.-         1.8.7.1         1.8.99.1        2.5.1.47
            2.7.9.3         4.4.1.16
DBLINKS     PubChem: 4690
            ChEBI: 16503
            3DMET: B01460
ATOM        1
            1   Z   Se    0.0000    0.0000
BOND        0
///
ENTRY       C01529                      Compound
NAME        Selenium
FORMULA     Se
MASS        79.9165
REACTION    R03602 R03603
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      1.2.1.43 (C)    1.11.1.9 (C)
DBLINKS     CAS: 7782-49-2
            PubChem: 4691
            ChEBI: 27568
            3DMET: B01461
            NIKKAJI: J3.758C
ATOM        1
            1   Z   Se    6.2850   -6.1000
BOND        0
///
ENTRY       C01530                      Compound
NAME        Octadecanoic acid;
            Stearate;
            Stearic acid
FORMULA     C18H36O2
MASS        284.2715
REMARK      Same as: D00119
REACTION    R08163 R08174
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01040  Biosynthesis of unsaturated fatty acids
            map01060  Biosynthesis of plant secondary metabolites
            ko04745  Phototransduction - fly
ENZYME      3.1.2.2         3.1.2.14
DBLINKS     CAS: 57-11-4
            PubChem: 4692
            LIPIDMAPS: LMFA01010018
            LipidBank: DFA0018
            KNApSAcK: C00001238
            PDB-CCD: STE
            3DMET: B01462
            NIKKAJI: J1.379J
ATOM        20
            1   C1b C    19.7116  -16.4984
            2   C1b C    20.9283  -17.1928
            3   C1b C    18.4889  -17.1928
            4   C1b C    22.1388  -16.4984
            5   C1b C    17.2784  -16.4984
            6   C1b C    23.3556  -17.1928
            7   C1b C    16.0618  -17.1928
            8   C1b C    24.5660  -16.4984
            9   C1b C    14.8513  -16.4984
            10  C1b C    25.7888  -17.1928
            11  C1b C    13.6286  -17.1928
            12  C1b C    26.9993  -16.4984
            13  C6a C    12.4179  -16.4984
            14  C1b C    28.2160  -17.1928
            15  O6a O    11.2013  -17.1989
            16  C1b C    29.4264  -16.4984
            17  C1b C    30.6493  -17.1928
            18  C1b C    31.8598  -16.4984
            19  C1a C    33.0763  -17.1928
            20  O6a O    12.4167  -15.0958
BOND        19
            1    18  19 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     3   5 1
            6     4   6 1
            7     5   7 1
            8     6   8 1
            9     7   9 1
            10    8  10 1
            11    9  11 1
            12   10  12 1
            13   11  13 1
            14   12  14 1
            15   13  15 1
            16   14  16 1
            17   16  17 1
            18   17  18 1
            19   13  20 2
///
ENTRY       C01531                      Compound
NAME        Sulindac
FORMULA     C20H17FO3S
MASS        356.0882
REMARK      Same as: D00120
ENZYME      1.14.99.1 (I)
DBLINKS     CAS: 38194-50-2
            PubChem: 4693
            ChEBI: 9352
            NIKKAJI: J3.501G
ATOM        25
            1   C8y C    21.4726  -14.1927
            2   C8y C    21.4726  -12.8437
            3   C2y C    22.6354  -14.8905
            4   C8x C    20.2632  -14.8905
            5   C2y C    23.8449  -12.8437
            6   C8x C    20.2632  -12.1460
            7   C2y C    23.8449  -14.1927
            8   C2b C    22.6354  -16.2394
            9   C8x C    19.1003  -14.1927
            10  C8y C    19.1003  -12.8437
            11  C1a C    24.9378  -14.9605
            12  C8y C    21.4726  -16.9371
            13  X   F    17.9374  -12.1460
            14  C8x C    21.4726  -18.2860
            15  C8x C    20.3097  -16.2394
            16  C8x C    20.3097  -18.9373
            17  C8x C    19.1468  -16.9371
            18  C8y C    19.1468  -18.2860
            19  S4a S    17.9840  -18.9373
            20  C1a C    16.8210  -18.2395
            21  O3c O    17.9840  -20.5662
            22  C1b C    25.0421  -12.1357
            23  C6a C    26.2621  -12.8232
            24  O6a O    27.4570  -12.1165
            25  O6a O    26.2769  -14.2361
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    5   7 2
            22    9  10 1
            23   17  18 1
            24    5  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 2
///
ENTRY       C01532                      Compound
NAME        Synapsin
DBLINKS     PubChem: 4694
///
ENTRY       C01533                      Compound
NAME        Syringin;
            Eleutheroside B
FORMULA     C17H24O9
MASS        372.142
REMARK
REACTION    R03604 R03605
PATHWAY     ko00940  Phenylpropanoid biosynthesis
ENZYME      2.4.1.111       3.2.1.126
DBLINKS     CAS: 118-34-3
            PubChem: 4695
            ChEBI: 9380
            KNApSAcK: C00000010 C00007328 C00030167
            3DMET: B04802
            NIKKAJI: J246.058K
ATOM        26
            1   C8y C    32.1459  -16.1618
            2   C8x C    32.1459  -17.5562
            3   C8y C    33.4008  -18.2534
            4   C8y C    34.6558  -17.5562
            5   C8y C    34.6558  -16.1618
            6   C8x C    33.4008  -15.4646
            7   O2a O    35.8410  -15.4646
            8   O2a O    33.4008  -19.6478
            9   C1a C    35.8410  -14.0702
            10  C1a C    32.1459  -20.4147
            11  O2a O    35.8410  -18.2534
            12  C2b C    30.9606  -15.4646
            13  C2b C    29.7754  -16.1618
            14  C1b C    28.5902  -15.4646
            15  C1y C    37.0486  -18.9506
            16  O2x O    37.0486  -20.3448
            17  C1y C    38.2562  -21.0420
            18  C1y C    39.4637  -20.3448
            19  C1y C    39.4637  -18.9506
            20  C1y C    38.2562  -18.2534
            21  C1b C    38.2562  -22.4364
            22  O1a O    39.4826  -23.1446
            23  O1a O    40.6734  -21.0432
            24  O1a O    40.6734  -18.2522
            25  O1a O    38.2562  -16.8592
            26  O1a O    28.5902  -14.0646
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     3   8 1
            9     7   9 1
            10    8  10 1
            11    4  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   15  11 1 #Up
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22   17  21 1 #Up
            23   21  22 1
            24   18  23 1 #Down
            25   19  24 1 #Up
            26   20  25 1 #Down
            27   14  26 1
///
ENTRY       C01536                      Compound
NAME        DL-Tyrosine;
            3-(p-Hydroxyphenyl)alanine;
            2-Amino-3-(p-hydroxyphenyl)propionic acid;
            Tyrosine
FORMULA     C9H11NO3
MASS        181.0739
COMMENT     The name "tyrosine" usually means L-tyrosine (see [CPD:C00082])
DBLINKS     CAS: 556-03-6
            PubChem: 4697
            ChEBI: 18186
            KNApSAcK: C00001397
            3DMET: B04803
            NIKKAJI: J44.434K
ATOM        13
            1   C8y C    22.8608  -17.1713
            2   C8x C    22.8608  -18.5742
            3   C8x C    24.0756  -19.2756
            4   C8y C    25.2906  -18.5742
            5   C8x C    25.2906  -17.1713
            6   C8x C    24.0756  -16.4699
            7   C1b C    21.6459  -16.4699
            8   O1a O    26.5242  -19.2866
            9   C1c C    20.4479  -17.1617
            10  C6a C    19.2581  -16.4748
            11  O6a O    18.0645  -17.1642
            12  O6a O    19.2579  -15.0672
            13  N1a N    20.4480  -18.5500
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13    9  13 1
///
ENTRY       C01537                      Compound
NAME        Urethane;
            Ethyl carbamate
FORMULA     C3H7NO2
MASS        89.0477
REACTION    R02359
ENZYME      3.5.1.75
DBLINKS     CAS: 51-79-6
            PubChem: 4698
            ChEBI: 17967
            3DMET: B00312
            NIKKAJI: J2.306J
ATOM        6
            1   O7a O    22.1794  -17.2454
            2   C7a C    20.9700  -16.5441
            3   C1b C    23.3952  -16.5441
            4   N1a N    19.7605  -17.2454
            5   O6a O    20.9700  -15.2118
            6   C1a C    24.6047  -17.2454
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       C01538                      Compound
NAME        Vimentin
DBLINKS     CAS: 88566-40-9
            PubChem: 4699
            NIKKAJI: J3.760E
///
ENTRY       C01539                      Compound
NAME        Viologen
DBLINKS     PubChem: 4700
///
ENTRY       C01540            NRP       Compound
NAME        Viomycin
FORMULA     C25H43N13O10
MASS        685.3256
SEQUENCE    0 beta-Lys  1 Dpr  2 Ser  3 Ser  4 Ala  5 Cpd  (Cyclization: 1-5)
  GENE      0 vioO [UP:Q6WZ98] vioM [UP:Q6WZA0]; 1 vioF [UP:Q6WZA7]; 2-3 vioA
            [UP:Q6WZB2]; 4 vioI [UP:Q6WZA4]; 5 vioG [UP:Q84CG4]
  ORGANISM  Streptomyces vinaceus
REMARK
COMMENT     4 Ala is modified by beta-Ureidodehydro. (i.e.
            beta-Ureidodehydroalanine, Uda)
REACTION    R03607
PATHWAY     map01054  Nonribosomal peptide structures
ENZYME      2.7.1.103
DBLINKS     CAS: 32988-50-4
            PubChem: 4701
            ChEBI: 15782
            3DMET: B01463
            NIKKAJI: J358.703G
ATOM        48
            1   N1x N    25.2187  -15.1141
            2   C5x C    25.2187  -16.4776
            3   O5x O    26.3995  -17.1593
            4   O5x O    27.5822  -16.4776
            5   C1y C    26.3995  -14.4323
            6   C1y C    24.0379  -17.1593
            7   C1x C    24.0379  -19.5455
            8   N1x N    25.2187  -20.2273
            9   C5x C    26.3995  -19.5455
            10  C1y C    27.5804  -20.2273
            11  N1x N    28.7612  -19.5455
            12  O5x O    28.7612  -17.1593
            13  C1b C    26.3995  -13.0690
            14  O1a O    27.5639  -12.3966
            15  C5x C    27.5638  -15.1047
            16  N1x N    28.7203  -14.4371
            17  C1y C    29.8805  -15.1072
            18  C5x C    29.8805  -16.4773
            19  C1b C    31.0390  -14.4383
            20  O1a O    32.1980  -15.1077
            21  N1x N    31.0497  -17.1342
            22  C2y C    31.0655  -19.5454
            23  N1b N    22.8735  -16.4869
            24  C5a C    21.7199  -17.1593
            25  C1b C    20.5390  -16.4776
            26  C1c C    19.3582  -17.1593
            27  C1b C    18.1774  -16.4776
            28  C1b C    16.9965  -17.1593
            29  C1b C    15.8157  -16.4776
            30  N1a N    14.6349  -17.1593
            31  O5a O    21.7227  -18.5228
            32  N1a N    19.3582  -18.5229
            33  O5x O    26.3995  -18.1822
            34  C5x C    29.9441  -20.2284
            35  C2b C    32.2689  -20.2164
            36  N1b N    33.4139  -19.5323
            37  C5a C    34.5996  -20.1934
            38  N1a N    35.7747  -19.4911
            39  O5a O    34.5498  -21.5908
            40  O5x O    29.9618  -21.5903
            41  C1y C    27.5804  -21.8633
            42  C1x C    26.4180  -22.5346
            43  C1y C    26.4182  -23.8981
            44  N1x N    27.5991  -24.5797
            45  C2y C    28.7616  -23.9084
            46  N1x N    28.7614  -22.5448
            47  N2a N    29.9444  -24.5910
            48  O1a O    25.2539  -24.5709
BOND        49
            1     1   2 1
            2     2   3 2
            3     1   5 1
            4     2   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10    5  13 1 #Up
            11   13  14 1
            12    5  15 1
            13   15  16 1
            14   15   4 2
            15   16  17 1
            16   17  18 1
            17   19  20 1
            18   17  19 1 #Up
            19   12  18 2
            20   18  21 1
            21   21  22 1
            22    6  23 1 #Down
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   24  31 2
            31   26  32 1 #Up
            32    9  33 2
            33   11  34 1
            34   34  22 1
            35   22  35 2
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   37  39 2
            40   34  40 2
            41   10  41 1
            42   41  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   41  46 1
            48   45  47 2
            49   43  48 1 #Up
///
ENTRY       C01541                      Compound
NAME        Warfarin
FORMULA     C19H16O4
MASS        308.1049
REMARK      Same as: D08682
ENZYME      1.1.4.1 (I)
DBLINKS     CAS: 81-81-2
            PubChem: 4702
            NIKKAJI: J3.862H J489.785D
ATOM        23
            1   C8y C    24.8841  -17.3341
            2   C1c C    26.0837  -18.0258
            3   C8y C    23.6657  -18.0323
            4   C8y C    24.8778  -15.9252
            5   C8y C    26.0837  -19.4030
            6   C1b C    27.2766  -17.3341
            7   C8y C    22.4473  -17.3278
            8   O1a O    23.6657  -19.5481
            9   O7x O    23.6593  -15.2209
            10  O6a O    26.0710  -15.2271
            11  C8x C    24.8841  -20.0947
            12  C8x C    27.2703  -20.0883
            13  C5a C    28.4697  -18.0196
            14  C8y C    22.4473  -15.9317
            15  C8x C    21.2352  -18.0323
            16  C8x C    24.8778  -21.4782
            17  C8x C    27.2830  -21.4717
            18  C1a C    28.4761  -19.5419
            19  O5a O    29.6691  -17.3341
            20  C8x C    21.2352  -15.2398
            21  C8x C    20.0420  -17.3278
            22  C8x C    26.0837  -22.1635
            23  C8x C    20.0420  -15.9317
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15   11  16 1
            16   12  17 2
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20   15  21 2
            21   16  22 2
            22   20  23 2
            23    9  14 1
            24   17  22 1
            25   21  23 1
///
ENTRY       C01542                      Compound
NAME        o-Cresol;
            2-Hydroxytoluene;
            o-Methylphenol
FORMULA     C7H8O
MASS        108.0575
REACTION    R03560 R03608
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.13.7
DBLINKS     CAS: 95-48-7
            PubChem: 4703
            ChEBI: 28054
            KNApSAcK: C00030878
            3DMET: B00313
            NIKKAJI: J1.176B
ATOM        8
            1   C8y C    26.3240  -19.0009
            2   C8y C    25.1032  -18.3044
            3   C8x C    26.3240  -20.4073
            4   C1a C    27.5257  -18.2979
            5   C8x C    23.9016  -19.0009
            6   O1a O    25.1032  -16.9110
            7   C8x C    25.1032  -21.1166
            8   C8x C    23.9016  -20.4073
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   8 2
///
ENTRY       C01545                      Compound
NAME        1-Octanal;
            1-Caprylaldehyde;
            1-Octylaldehyde;
            1-Octaldehyde
FORMULA     C8H16O
MASS        128.1201
REMARK
REACTION    R02878
ENZYME      1.1.1.73
DBLINKS     CAS: 124-13-0
            PubChem: 4704
            ChEBI: 17935
            LipidBank: DLD0028
            KNApSAcK: C00030880
            PDB-CCD: OYA
            3DMET: B00314
            NIKKAJI: J2.504F
ATOM        9
            1   C1b C     0.0000   -0.1828
            2   C1b C     0.7138    0.2276
            3   C1b C    -0.7172    0.2276
            4   C1b C     1.4379   -0.1828
            5   C1b C    -1.4379   -0.1828
            6   C1b C     2.1586    0.2276
            7   C4a C    -2.1552    0.2276
            8   C1a C     2.8724   -0.1828
            9   O4a O    -2.8724   -0.1828
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
///
ENTRY       C01546                      Compound
NAME        2-Furoate;
            2-Furoic acid;
            2-Furancarboxylic acid;
            Pyromucic acid
FORMULA     C5H4O3
MASS        112.016
REACTION    R02986
ENZYME      6.2.1.31
DBLINKS     CAS: 88-14-2
            PubChem: 4705
            ChEBI: 30845
            KNApSAcK: C00000151
            PDB-CCD: FOA
            3DMET: B00315
            NIKKAJI: J4.288I
ATOM        8
            1   C8y C    22.1158  -16.5327
            2   C6a C    23.2321  -15.8889
            3   C8x C    22.1158  -17.8144
            4   O2x O    21.0054  -15.8831
            5   O6a O    24.3425  -16.5327
            6   O6a O    23.2321  -14.6072
            7   C8x C    19.9010  -17.8144
            8   C8x C    19.9010  -16.5327
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   8 2
///
ENTRY       C01547                      Compound
NAME        ADP-aldose
REACTION    R03142
ENZYME      2.7.7.36
DBLINKS     PubChem: 4706
            ChEBI: 17193
///
ENTRY       C01548                      Compound
NAME        Acetylene;
            Ethyne
FORMULA     C2H2
MASS        26.0157
REACTION    R05380 R05496
PATHWAY     ko00625  Tetrachloroethene degradation
ENZYME      1.18.6.1        4.2.1.112
DBLINKS     CAS: 74-86-2
            PubChem: 4707
            ChEBI: 27518
            PDB-CCD: ETD
            3DMET: B00316
            NIKKAJI: J1.940B
ATOM        2
            1   C3a C    28.1400  -16.9400
            2   C3a C    29.5400  -16.9400
BOND        1
            1     1   2 3
///
ENTRY       C01550                      Compound
NAME        Agaritine
FORMULA     C12H17N3O4
MASS        267.1219
REACTION    R03609
ENZYME      2.3.2.9
DBLINKS     CAS: 2757-90-6
            PubChem: 4708
            ChEBI: 15336
            KNApSAcK: C00001525
            NIKKAJI: J15.143B
ATOM        19
            1   C8y C    21.1122  -10.5000
            2   N1b N    22.3246   -9.8000
            3   N1b N    23.5370  -10.5000
            4   C5a C    24.7495   -9.8000
            5   C1b C    25.9619  -10.5000
            6   C1b C    27.1744   -9.8000
            7   C1c C    28.3868  -10.5000
            8   C6a C    29.5992   -9.8000
            9   O6a O    30.8117  -10.5000
            10  O6a O    29.5992   -8.4000
            11  N1a N    28.3868  -11.8996
            12  O5a O    24.7495   -8.4003
            13  C8x C    19.9208   -9.8119
            14  C8x C    18.7082  -10.5117
            15  C8y C    18.7080  -11.9117
            16  C8x C    19.8994  -12.5998
            17  C8x C    21.1119  -11.9000
            18  C1b C    17.4872  -12.6164
            19  O1a O    16.2775  -11.9178
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    7  11 1 #Up
            11    4  12 2
            12    1  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17    1  17 1
            18   15  18 1
            19   18  19 1
///
ENTRY       C01551                      Compound
NAME        Allantoin;
            5-Ureidohydantoin;
            Glyoxyldiureide
FORMULA     C4H6N4O3
MASS        158.044
REMARK      Same as: D00121
REACTION    R02424
ENZYME      3.5.2.5
DBLINKS     CAS: 97-59-6
            PubChem: 4709
            ChEBI: 15676
            KNApSAcK: C00007468
            3DMET: B00317
            NIKKAJI: J3.978K
ATOM        11
            1   C1y C    21.9677  -15.6281
            2   N1x N    22.4062  -14.3008
            3   C5x C    20.5701  -15.6281
            4   N1b N    22.7921  -16.7623
            5   C5x C    21.2718  -13.4764
            6   N1x N    20.1316  -14.3008
            7   O5x O    19.7516  -16.7623
            8   C5a C    24.1837  -16.7561
            9   O5x O    21.2718  -12.0731
            10  N1a N    25.0022  -17.7505
            11  O5a O    24.7507  -15.4815
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10    8  11 2
            11    5   6 1
///
ENTRY       C01552                      Compound
NAME        Amastatin
FORMULA     C21H38N4O8
MASS        474.269
COMMENT     Metalloprotease inhibitor
ENZYME      3.4.11.1 (I)
DBLINKS     CAS: 67655-94-1 69400-55-1
            PubChem: 4710
            ChEBI: 2624
            KNApSAcK: C00018188
            NIKKAJI: J18.575B J93.423B
ATOM        33
            1   C6a C    22.6800  -14.0000
            2   C1c C    21.4676  -13.3000
            3   N1b N    20.2551  -14.0000
            4   C5a C    19.0427  -13.3000
            5   C1c C    17.8303  -14.0000
            6   C1b C    21.4676  -11.9002
            7   C6a C    22.6968  -11.1903
            8   O6a O    23.9008  -11.8854
            9   O6a O    22.6966   -9.8001
            10  O6a O    23.8924  -13.3000
            11  O6a O    22.6800  -15.4000
            12  O5a O    19.0427  -11.9000
            13  C1c C    16.6327  -13.3085
            14  C1a C    15.4444  -13.9945
            15  C1a C    16.6326  -11.9003
            16  N1b N    17.8302  -15.3999
            17  C5a C    19.0575  -16.1086
            18  O5a O    20.2604  -15.4140
            19  C1c C    19.0573  -17.4999
            20  C1c C    17.8318  -18.2073
            21  N1b N    20.2567  -18.1926
            22  C1a C    16.6300  -17.5132
            23  C1a C    17.8318  -19.5999
            24  C5a C    21.4424  -17.5000
            25  C1c C    22.6549  -18.2000
            26  C1c C    23.8673  -17.5000
            27  C1b C    25.0797  -18.2000
            28  O5a O    21.4389  -16.1001
            29  O1a O    22.6549  -19.5998
            30  N1a N    23.8673  -16.1000
            31  C1c C    26.2773  -17.5085
            32  C1a C    27.4656  -18.1945
            33  C1a C    26.2774  -16.1003
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 1 #Up
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     1  10 1
            10    1  11 2
            11    4  12 2
            12    5  13 1
            13   13  14 1
            14   13  15 1
            15    5  16 1 #Up
            16   16  17 1
            17   17  18 2
            18   19  17 1 #Up
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   24  28 2
            28   25  29 1 #Down
            29   26  30 1 #Down
            30   27  31 1
            31   31  32 1
            32   31  33 1
///
ENTRY       C01553                      Compound
NAME        Amsacrine;
            mAMSA;
            4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide
FORMULA     C21H19N3O3S
MASS        393.1147
REMARK      Same as: D02321
DBLINKS     CAS: 51264-14-3
            PubChem: 4711
            ChEBI: 2687
            NIKKAJI: J1.056A
ATOM        28
            1   C8x C    31.7100  -27.7200
            2   C8x C    31.7100  -29.1200
            3   C8x C    32.9000  -29.8200
            4   C8y C    34.1600  -29.1200
            5   C8y C    34.1600  -27.7200
            6   C8x C    32.9000  -27.0200
            7   N5x N    35.3500  -29.8200
            8   C8y C    36.5400  -29.1200
            9   C8y C    36.5400  -27.7200
            10  C8y C    35.3500  -27.0200
            11  C8x C    37.8000  -29.8200
            12  C8x C    38.9900  -29.1200
            13  C8x C    38.9900  -27.7200
            14  C8x C    37.8000  -27.0200
            15  N1b N    35.3500  -25.6200
            16  C8y C    36.5400  -24.9200
            17  C8x C    37.7300  -25.6200
            18  C8x C    38.9900  -24.9200
            19  C8y C    38.9900  -23.5200
            20  C8x C    37.8000  -22.8200
            21  C8y C    36.5400  -23.5200
            22  O2a O    35.3500  -22.8200
            23  C1a C    34.1600  -23.5200
            24  N1b N    40.1800  -22.8200
            25  S4a S    41.5800  -22.8200
            26  C1a C    42.9800  -22.8200
            27  O3c O    41.5800  -24.2200
            28  O3c O    41.5800  -21.4200
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   10  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   16  21 1
            25   21  22 1
            26   22  23 1
            27   19  24 1
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   25  28 2
///
ENTRY       C01554                      Compound
NAME        Androstane;
            5alpha-Androstane
FORMULA     C19H32
MASS        260.2504
REMARK
DBLINKS     CAS: 24887-75-0 438-22-2
            PubChem: 4712
            ChEBI: 28859
            LIPIDMAPS: LMST02020056
            LipidBank: SST0024
            3DMET: B01464
            NIKKAJI: J36.716H J39.511K
ATOM        19
            1   C1y C    22.7173  -16.6212
            2   C1y C    21.5474  -15.9508
            3   C1y C    23.8936  -15.9386
            4   C1x C    22.7691  -18.0228
            5   C1z C    20.3834  -16.6334
            6   C1x C    21.5352  -14.5918
            7   C1z C    23.8996  -14.5796
            8   C1x C    26.2459  -15.9446
            9   C1x C    21.5534  -18.6444
            10  C1y C    20.3834  -17.9740
            11  C1x C    19.2377  -15.9752
            12  C1a C    20.3651  -15.0000
            13  C1x C    22.7113  -13.9093
            14  C1x C    25.0758  -13.9032
            15  C1a C    23.8995  -12.9618
            16  C1x C    26.2459  -14.5918
            17  C1x C    19.2193  -18.6505
            18  C1x C    18.0738  -16.6334
            19  C1x C    18.0738  -17.9740
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19    7  13 1
            20    9  10 1
            21   14  16 1
            22   18  19 1
///
ENTRY       C01555                      Compound
NAME        Apramycin
FORMULA     C21H41N5O11
MASS        539.2803
REMARK      Same as: D02322
DBLINKS     CAS: 37321-09-8
            PubChem: 4713
            PDB-CCD: AM2
            NIKKAJI: J139.315D
ATOM        37
            1   O1a O    24.9900  -20.6500
            2   C1y C    26.2500  -19.9500
            3   C1y C    27.4400  -20.6500
            4   C1x C    28.7000  -19.9500
            5   C1y C    28.7000  -18.5500
            6   C1y C    27.4400  -17.8500
            7   C1y C    26.2500  -18.5500
            8   N1a N    27.4400  -22.0500
            9   O1a O    25.0600  -17.8500
            10  N1a N    29.8900  -17.8500
            11  O2a O    27.4400  -16.4500
            12  C1y C    28.6300  -15.7500
            13  O2x O    29.8200  -16.4500
            14  C1y C    31.0800  -15.7500
            15  C1y C    31.0800  -14.3500
            16  C1x C    29.8900  -13.6500
            17  C1y C    28.6300  -14.3500
            18  N1a N    27.4400  -13.6500
            19  C1y C    32.2700  -16.4500
            20  C1y C    33.4600  -15.7500
            21  C1y C    33.4600  -14.3500
            22  O2x O    32.2700  -13.6500
            23  O2a O    34.6500  -13.6500
            24  N1b N    34.6500  -16.4500
            25  O1a O    32.2700  -17.8500
            26  C1a C    35.8400  -15.7500
            27  C1y C    35.8400  -11.5500
            28  C1y C    35.8400  -12.9500
            29  O2x O    37.0300  -13.6500
            30  C1y C    38.2900  -12.9500
            31  C1y C    38.2900  -11.5500
            32  C1y C    37.0300  -10.8500
            33  O1a O    34.6500  -10.8500
            34  N1a N    39.4800  -10.8500
            35  O1a O    37.0300   -9.4500
            36  C1b C    39.4800  -13.6500
            37  O1a O    40.6700  -12.9500
BOND        40
            1     2   1 1 #Down
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     3   8 1 #Up
            9     7   9 1 #Up
            10    5  10 1 #Up
            11    6  11 1 #Down
            12   12  11 1 #Down
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   17  18 1 #Down
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   15  22 1
            25   21  23 1 #Down
            26   20  24 1 #Up
            27   19  25 1 #Up
            28   24  26 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   27  32 1
            35   28  23 1 #Down
            36   27  33 1 #Down
            37   31  34 1 #Down
            38   32  35 1 #Up
            39   30  36 1 #Up
            40   36  37 1
///
ENTRY       C01556                      Compound
NAME        Azocasein
DBLINKS     CAS: 102110-74-7
            PubChem: 4714
///
ENTRY       C01557                      Compound
NAME        Bergapten;
            5-Methoxypsoralen;
            O-Methylbergaptol;
            5-Methoxyfuranocoumarin
FORMULA     C12H8O4
MASS        216.0423
REMARK      Same as: D07521
REACTION    R02882
PATHWAY     map01061  Biosynthesis of phenylpropanoids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.69
DBLINKS     CAS: 484-20-8
            PubChem: 4715
            ChEBI: 18293
            KNApSAcK: C00000575
            3DMET: B00318
            NIKKAJI: J12.563F
ATOM        16
            1   C8y C    28.3500  -16.6600
            2   C8y C    29.6100  -17.3600
            3   C8y C    28.3500  -15.2600
            4   C8x C    27.1600  -17.3600
            5   C8y C    30.8000  -16.6600
            6   O2a O    29.6100  -18.6900
            7   C8x C    29.6100  -14.5600
            8   O7x O    27.1600  -14.5600
            9   C8x C    25.9000  -16.6600
            10  C8y C    30.8000  -15.2600
            11  C8x C    32.1300  -17.0800
            12  C1a C    28.4200  -19.3900
            13  C8y C    25.9000  -15.2600
            14  O2x O    32.1300  -14.8400
            15  C8x C    32.9700  -15.9600
            16  O6a O    24.7100  -14.5600
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 2
            15   13  16 2
            16    7  10 2
            17    9  13 1
            18   14  15 1
///
ENTRY       C01558                      Compound
NAME        Bile salt;
            Bile acid
FORMULA     C24H40O5
MASS        408.2876
PATHWAY     ko05111  Vibrio cholerae pathogenic cycle
ENZYME      1.14.99.36 (C)  3.1.1.63 (E)
DBLINKS     PubChem: 4716
            ChEBI: 3098
            NIKKAJI: J8.604E
ATOM        29
            1   C1y C    21.5667  -17.8557
            2   C1y C    22.7606  -17.1566
            3   C1y C    20.3787  -17.1753
            4   C1y C    21.5791  -19.2292
            5   C1z C    22.7668  -15.7832
            6   C1x C    25.0790  -17.1689
            7   C1z C    19.2032  -17.8619
            8   C1x C    20.3664  -15.7956
            9   C1x C    20.3912  -19.9096
            10  O1a O    22.7420  -19.9036
            11  C1y C    23.9610  -15.0903
            12  C1y C    21.5604  -15.0963
            13  C1a C    23.1806  -14.5741
            14  C1x C    25.1239  -15.7647
            15  C1y C    19.2032  -19.2230
            16  C1x C    18.0217  -17.1938
            17  C1a C    19.1847  -16.5195
            18  C1c C    23.9670  -13.5391
            19  O1a O    20.3643  -14.3140
            20  C1x C    18.0217  -19.9096
            21  C1x C    16.8524  -17.8619
            22  C1b C    25.1363  -12.8709
            23  C1a C    22.8734  -12.5107
            24  C1y C    16.8524  -19.2230
            25  C1b C    26.2994  -13.5453
            26  O1a O    15.6892  -19.8911
            27  C6a C    27.4625  -12.8772
            28  O6a O    28.6255  -13.5578
            29  O6a O    27.4686  -11.5980
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1
///
ENTRY       C01559                      Compound
NAME        Butirosin
DBLINKS     CAS: 12772-35-9
            PubChem: 4717
///
ENTRY       C01560                      Compound
NAME        C-Protein
FORMULA     C3H4N2O2R2
DBLINKS     PubChem: 4718
ATOM        9
            1   C5a C     0.7345    0.1862
            2   C1b C     0.1276   -0.1690
            3   N1b N     1.4690   -0.2310
            4   O5a O     0.7345    0.8897
            5   N1b N    -0.8172    0.1207
            6   R   R     2.6552    0.2517
            7   C5a C    -1.4310   -0.2310
            8   O5a O    -1.4310   -0.9379
            9   R   R    -2.0379    0.1207
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 2
            8     7   9 1
///
ENTRY       C01561                      Compound
NAME        Calcidiol;
            25-Hydroxyvitamin D3;
            Calcifediol;
            Calcifediol anhydrous
FORMULA     C27H44O2
MASS        400.3341
REMARK
REACTION    R03610 R03611
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.14.13.13      1.14.15.-
DBLINKS     CAS: 19356-17-3
            PubChem: 4719
            ChEBI: 17933
            LipidBank: VVD0273
            PDB-CCD: VDY
            3DMET: B04804
            NIKKAJI: J9.697K
ATOM        29
            1   C1x C    18.5086  -16.5349
            2   C1y C    18.5086  -17.9020
            3   C1x C    19.6953  -18.5854
            4   C2y C    20.8752  -17.9020
            5   C2y C    20.8752  -16.5349
            6   C1x C    19.6953  -15.8514
            7   C1x C    22.0690  -14.4500
            8   C1x C    22.0690  -15.8169
            9   C2y C    23.2557  -16.5004
            10  C1x C    23.2557  -13.7665
            11  C1z C    24.4354  -14.4500
            12  C1y C    24.4297  -15.8169
            13  C1x C    26.7973  -15.8270
            14  C1x C    26.8032  -14.4600
            15  C1y C    25.6224  -13.7716
            16  C1c C    25.6281  -12.4046
            17  C1b C    26.8052  -11.7230
            18  C1b C    27.9858  -12.4065
            19  C1b C    29.1664  -11.7298
            20  C1d C    30.3470  -12.4132
            21  C2b C    22.0768  -18.5538
            22  C1a C    24.4234  -13.0830
            23  C1a C    24.4452  -11.7193
            24  C2b C    23.2256  -17.8489
            25  O1a O    17.3251  -18.5859
            26  C2a C    20.8677  -15.1611
            27  C1a C    31.5798  -11.7035
            28  C1a C    30.3456  -13.7923
            29  O1a O    31.5537  -13.1100
BOND        31
            1     2   3 1
            2    15  16 1
            3     3   4 1
            4    16  17 1
            5     7   8 1
            6    17  18 1
            7     8   9 1
            8    18  19 1
            9     9  12 1
            10   19  20 1
            11    9  24 2
            12   11  10 1
            13   24  21 1
            14   10   7 1
            15    4   5 1
            16   11  22 1 #Up
            17    5   6 1
            18   16  23 1 #Down
            19    6   1 1
            20    1   2 1
            21   11  12 1
            22   13  14 1
            23   21   4 2
            24   14  15 1
            25   15  11 1
            26    2  25 1 #Up
            27   12  13 1
            28    5  26 2
            29   20  27 1
            30   20  28 1
            31   20  29 1
///
ENTRY       C01562                      Compound
NAME        Calycosin
FORMULA     C16H12O5
MASS        284.0685
REMARK
REACTION    R03006 R07744 R07745
PATHWAY     ko00943  Isoflavonoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.52
DBLINKS     CAS: 20575-57-9
            PubChem: 4720
            ChEBI: 17793
            KNApSAcK: C00009389
            3DMET: B00319
            NIKKAJI: J16.804A
ATOM        21
            1   C8y C    41.3913  -27.9444
            2   C8y C    42.5819  -28.6447
            3   C8y C    40.2007  -28.6447
            4   C8x C    41.3913  -26.5437
            5   C8x C    43.8426  -27.9444
            6   C8x C    42.5819  -30.0455
            7   C8y C    38.9400  -27.9444
            8   O5x O    40.2007  -29.8354
            9   O2x O    40.2007  -25.8433
            10  C8x C    45.0332  -28.6447
            11  C8y C    43.8426  -30.7458
            12  C8y C    38.9400  -26.5437
            13  C8x C    37.6794  -28.6447
            14  C8y C    45.0332  -30.0455
            15  C8x C    37.6794  -25.8433
            16  C8x C    36.4888  -27.9444
            17  O2a O    46.2238  -30.8159
            18  C8y C    36.4888  -26.5437
            19  C1a C    47.4844  -30.1155
            20  O1a O    35.2982  -25.8433
            21  O1a O    43.7893  -32.1294
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20    9  12 1
            21   11  14 2
            22   16  18 1
            23   11  21 1
///
ENTRY       C01563                      Compound
NAME        Carbamate;
            Carbamic acid;
            Aminoformic acid
FORMULA     CH3NO2
MASS        61.0164
REACTION    R01395 R03546 R07315 R07316
PATHWAY     ko00910  Nitrogen metabolism
ENZYME      2.7.2.2         4.2.1.104
DBLINKS     CAS: 463-77-4 302-11-4
            PubChem: 4721
            ChEBI: 28616
            PDB-CCD: OUT
            3DMET: B00320
            NIKKAJI: J39.572B
ATOM        4
            1   C6a C    22.1200  -16.5200
            2   N1a N    20.9083  -17.2226
            3   O6a O    23.3317  -17.2226
            4   O6a O    22.1200  -15.1214
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       C01564                      Compound
NAME        Cetraxate
FORMULA     C17H23NO4
MASS        305.1627
REMARK      Same as: D07663
REACTION    R03612
ENZYME      3.1.1.70
DBLINKS     CAS: 34675-84-8
            PubChem: 4722
            ChEBI: 17340
            3DMET: B00321
            NIKKAJI: J240.324B
ATOM        22
            1   C1y C    24.1242  -17.0073
            2   C1x C    24.1242  -18.4084
            3   C1x C    22.9078  -19.1090
            4   C1y C    21.6986  -18.4084
            5   C1x C    21.6986  -17.0073
            6   C1x C    22.9078  -16.3067
            7   C1b C    20.4846  -19.1080
            8   N1a N    19.2718  -18.4066
            9   C7a C    25.3373  -16.3061
            10  O7a O    26.5509  -17.0059
            11  O6a O    25.3365  -14.9049
            12  C8y C    27.7641  -16.3049
            13  C8x C    28.9714  -17.0044
            14  C8x C    30.1846  -16.3032
            15  C8y C    30.1839  -14.9020
            16  C8x C    28.9701  -14.2021
            17  C8x C    27.7570  -14.9032
            18  C1b C    31.3918  -14.1979
            19  C1b C    32.6018  -14.8913
            20  C6a C    33.8119  -14.1908
            21  O6a O    35.0220  -14.8844
            22  O6a O    33.8089  -12.7896
BOND        23
            1     9  11 2
            2     5   6 1
            3    10  12 1
            4     6   1 1
            5     4   7 1 #Down
            6     1   2 1
            7     7   8 1
            8    12  13 2
            9    13  14 1
            10   14  15 2
            11   15  16 1
            12   16  17 2
            13   17  12 1
            14    2   3 1
            15   15  18 1
            16    1   9 1 #Up
            17   18  19 1
            18    3   4 1
            19   19  20 1
            20    9  10 1
            21   20  21 1
            22    4   5 1
            23   20  22 2
///
ENTRY       C01566                      Compound
NAME        Cyanamide;
            Carbodiimide
FORMULA     CH2N2
MASS        42.0218
REMARK      Same as: D00123
REACTION    R00778
PATHWAY     ko00791  Atrazine degradation
ENZYME      4.2.1.69
DBLINKS     CAS: 420-04-2
            PubChem: 4723
            ChEBI: 16698
            PDB-CCD: CNN
            3DMET: B00322
            NIKKAJI: J2.584D
ATOM        3
            1   C3b C    22.1200  -16.1700
            2   N1a N    20.9089  -16.8722
            3   N3a N    23.3311  -15.4678
BOND        2
            1     1   2 1
            2     1   3 3
///
ENTRY       C01567                      Compound
NAME        Cytomycin
FORMULA     C17H23N7O5
MASS        405.1761
DBLINKS     CAS: 2005-98-3
            PubChem: 4724
            NIKKAJI: J55.678E
ATOM        29
            1   C1y C     1.5276    0.5138
            2   N4y N     2.1759    1.8069
            3   O2x O     0.8690    0.8897
            4   C2x C     1.5276   -0.2448
            5   C8y C     1.5241    2.1897
            6   C8x C     2.8310    2.1897
            7   C1y C     0.2207    0.5138
            8   C2x C     0.8690   -0.6276
            9   N5x N     1.5241    2.9483
            10  O5x O     0.8724    1.8172
            11  C8x C     2.8310    2.9483
            12  C1y C     0.2207   -0.2448
            13  C6a C    -0.4276    0.8897
            14  C8y C     2.1759    3.3241
            15  N1b N    -0.6207   -1.0138
            16  O6a O    -0.4276    1.6379
            17  O6a O    -1.0759    0.5138
            18  N1a N     2.1724    4.0724
            19  C5a C    -1.3000   -0.6414
            20  C1b C    -1.9483   -1.0172
            21  O5a O    -1.3035    0.1069
            22  C1y C    -1.9448   -1.7690
            23  N1x N    -1.2897   -2.1448
            24  C1x C    -2.5966   -2.1448
            25  C2y C    -1.2897   -2.9035
            26  C1x C    -2.5966   -2.9035
            27  N1y N    -1.9448   -3.2862
            28  N2a N    -0.6379   -3.2759
            29  C1a C    -1.9517   -4.1517
BOND        31
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Up
            13    9  14 2
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29    8  12 1
            30   11  14 1
            31   26  27 1
///
ENTRY       C01568                      Compound
NAME        D-Agatose
DBLINKS     PubChem: 4725
///
ENTRY       C01569                      Compound
NAME        D-Apiitol;
            3-(Hydroxymethyl)erythritol
FORMULA     C5H12O5
MASS        152.0685
REACTION    R03577
ENZYME      1.1.1.114
DBLINKS     CAS: 10592-17-3
            PubChem: 4726
            ChEBI: 17702
            NIKKAJI: J2.680.737I
ATOM        10
            1   O1a O    22.9600   -9.8000
            2   C1b C    24.1724   -9.1000
            3   C1c C    25.3849   -9.8000
            4   C1d C    26.5973   -9.1000
            5   C1b C    27.8097   -9.8000
            6   O1a O    29.0222   -9.1000
            7   O1a O    25.3849  -11.1998
            8   O1a O    26.5973   -7.7000
            9   C1b C    26.9597  -10.4523
            10  O1a O    28.2973  -10.8105
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1
            9     9  10 1
///
ENTRY       C01570                      Compound
NAME        D-Leucine;
            D-2-Amino-4-methylvaleric acid
FORMULA     C6H13NO2
MASS        131.0946
REMARK
DBLINKS     CAS: 328-38-1
            PubChem: 4727
            ChEBI: 28225
            PDB-CCD: DLE
            3DMET: B01465
            NIKKAJI: J1.197E
ATOM        9
            1   C1c C    25.0843  -19.3782
            2   C1b C    26.2782  -18.6793
            3   C6a C    23.8729  -18.6793
            4   N1a N    25.0667  -20.8749
            5   C1c C    27.4837  -19.3782
            6   O6a O    22.6732  -19.3782
            7   O6a O    23.8729  -17.3049
            8   C1a C    28.7416  -18.8133
            9   C1a C    27.5011  -20.7642
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 1
///
ENTRY       C01571                      Compound
NAME        Decanoic acid;
            Decanoate;
            Decylic acid;
            n-Capric acid
FORMULA     C10H20O2
MASS        172.1463
REMARK
REACTION    R08158
PATHWAY     ko00061  Fatty acid biosynthesis
ENZYME      3.1.2.-
DBLINKS     CAS: 334-48-5
            PubChem: 4728
            ChEBI: 30813
            LIPIDMAPS: LMFA01010010
            LipidBank: DFA0010
            KNApSAcK: C00001213
            3DMET: B01466
            NIKKAJI: J2.575E
ATOM        12
            1   C1b C    24.4629  -16.8479
            2   C1b C    25.6735  -16.1461
            3   C1b C    23.2524  -16.1461
            4   C1b C    26.8899  -16.8479
            5   C1b C    22.0361  -16.8479
            6   C1b C    28.0945  -16.1461
            7   C6a C    20.8256  -16.1461
            8   C1b C    29.3110  -16.8479
            9   O6a O    19.6151  -16.8479
            10  O6a O    20.8256  -14.7484
            11  C1b C    30.5215  -16.1461
            12  C1a C    31.7318  -16.8479
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
///
ENTRY       C01572                      Compound
NAME        Digallate;
            Digallic acid
FORMULA     C14H10O9
MASS        322.0325
REACTION    R00053
ENZYME      3.1.1.20
DBLINKS     CAS: 536-08-3
            PubChem: 4729
            ChEBI: 30814
            3DMET: B00323
            NIKKAJI: J6.349E
ATOM        23
            1   C8y C    15.3300  -16.5200
            2   C8y C    15.3300  -17.9200
            3   C8y C    16.5424  -18.6200
            4   C8x C    17.7549  -17.9200
            5   C8y C    17.7549  -16.5200
            6   C8x C    16.5424  -15.8200
            7   C7a C    18.9924  -15.8200
            8   O7a O    20.2049  -16.5200
            9   C8y C    21.4173  -15.8200
            10  O6a O    18.9986  -14.4203
            11  C8x C    22.6318  -16.5212
            12  C8y C    23.8442  -15.8212
            13  C8x C    23.8442  -14.4212
            14  C8y C    22.6297  -13.7200
            15  C8y C    21.4173  -14.4200
            16  O1a O    14.1176  -15.8200
            17  O1a O    14.1176  -18.6200
            18  O1a O    16.5424  -20.0198
            19  O1a O    20.2069  -13.7212
            20  O1a O    22.6297  -12.3201
            21  C6a C    25.0753  -16.5322
            22  O6a O    26.2815  -15.8359
            23  O6a O    25.0750  -17.9199
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17    1  16 1
            18    2  17 1
            19    3  18 1
            20   15  19 1
            21   14  20 1
            22   12  21 1
            23   21  22 2
            24   21  23 1
///
ENTRY       C01573                      Compound
NAME        Peptide diphthine;
            Diphthine;
            EF-2 diphthine;
            Elongation factor 2 diphthine
FORMULA     C14H21N5O4R2
COMMENT     precursor of Diphthamide [CPD:C02872]
            modified histidine residue of elongation factor 2(EF-2)
REACTION    R03613 R08469
ENZYME      2.1.1.98        6.3.2.22
DBLINKS     PubChem: 4730
            ChEBI: 18054
ATOM        25
            1   C8y C    26.0462  -20.4312
            2   C1b C    24.8546  -19.7476
            3   C8x C    26.0462  -21.6811
            4   N5x N    28.2190  -20.4312
            5   C1c C    23.6571  -20.4312
            6   N4x N    27.1268  -22.3063
            7   C8y C    28.2190  -21.6811
            8   C5a C    22.4713  -19.7476
            9   N1b N    23.6571  -21.8097
            10  N1b N    21.2738  -20.4312
            11  O5a O    22.4713  -18.3634
            12  C1b C    29.4062  -22.3716
            13  C1b C    30.6089  -21.6718
            14  C1c C    31.8158  -22.3634
            15  C6a C    33.0227  -21.6647
            16  N1d N    31.8189  -23.7610 #+
            17  O7a O    34.2338  -22.3621 #-
            18  O6a O    33.0210  -20.2672
            19  C5a C    22.4300  -22.5180
            20  O5a O    21.2183  -21.8184
            21  R   R    22.4300  -23.9172
            22  R   R    20.0621  -19.7316
            23  C1a C    30.6064  -24.4610
            24  C1a C    33.0312  -24.4610
            25  C1a C    31.8189  -25.1610
BOND        25
            1     5   8 1
            2     5   9 1 #Down
            3     8  10 1
            4     8  11 2
            5     6   7 1
            6     7  12 1
            7     1   2 1
            8    12  13 1
            9     1   3 2
            10   13  14 1
            11    1   4 1
            12   14  15 1
            13    2   5 1
            14   14  16 1 #Up
            15    3   6 1
            16   15  17 1
            17    4   7 2
            18   15  18 2
            19    9  19 1
            20   19  20 2
            21   19  21 1
            22   10  22 1
            23   16  23 1
            24   16  24 1
            25   16  25 1
///
ENTRY       C01574            Peptide   Compound
NAME        Dynorphin;
            Dynorphin A
SEQUENCE    Tyr Gly Gly Phe Leu Arg Arg Ile Arg Pro Lys Leu Lys Trp Asp Asn
            Gln
  ORGANISM  Human [HSA:5173]
REMARK
COMMENT     opioid peptide
            kappa-opioid receptor agonist [HSA:4986] [PATH:hsa04080(4986)]
            mu-opioid receptor agonist [HSA:4988] [PATH:hsa04080(4988)]
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
DBLINKS     CAS: 74913-18-1
            PubChem: 4731
///
ENTRY       C01575                      Compound
NAME        Ephedrine;
            (-)-Ephedrine;
            L-Ephedrine
FORMULA     C10H15NO
MASS        165.1154
REMARK      Same as: D00124
COMMENT     Source: Ephedra sinica [TAX:33152]
REACTION    R03614 R08467
PATHWAY     ko00360  Phenylalanine metabolism
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
ENZYME      1.5.1.18        2.1.1.-
DBLINKS     CAS: 299-42-3
            PubChem: 4732
            ChEBI: 15407
            KNApSAcK: C00001409
            NIKKAJI: J9.314I
ATOM        12
            1   C8x C    18.1508  -17.0380
            2   C8x C    18.1508  -18.4401
            3   C8x C    19.3680  -19.1412
            4   C8x C    20.5781  -18.4401
            5   C8y C    20.5781  -17.0380
            6   C8x C    19.3680  -16.3369
            7   C1c C    21.7836  -16.3369
            8   C1c C    22.9945  -17.0308
            9   N1b N    24.2054  -16.3298
            10  C1a C    25.4164  -17.0237
            11  O1a O    21.7791  -14.9348
            12  C1a C    22.9975  -18.4330
BOND        12
            1     6   1 1
            2     5   7 1
            3     1   2 2
            4     7   8 1
            5     2   3 1
            6     8   9 1
            7     3   4 2
            8     9  10 1
            9     4   5 1
            10    7  11 1 #Up
            11    5   6 2
            12    8  12 1 #Up
///
ENTRY       C01576                      Compound
NAME        Etoposide;
            VP-16
FORMULA     C29H32O13
MASS        588.1843
REMARK      Same as: D00125
COMMENT     Source: Podophyllum peltatum [TAX:35933]
            semisynthetic
            Podophyllotoxin derivative
DBLINKS     CAS: 33419-42-0
            PubChem: 4733
            ChEBI: 4911
            NIKKAJI: J3.178J
ATOM        42
            1   C8y C    27.7308  -19.0593
            2   C8y C    27.7308  -20.4607
            3   C8x C    28.9444  -21.1614
            4   C8y C    30.1581  -20.4607
            5   C8y C    30.1581  -19.0593
            6   C8x C    28.9444  -18.3586
            7   C1y C    31.3717  -21.1614
            8   C1y C    32.5853  -20.4607
            9   C1y C    32.5853  -19.0593
            10  C1y C    31.3717  -18.3586
            11  O2x O    26.3979  -18.6263
            12  C1x C    25.5742  -19.7600
            13  O2x O    26.3979  -20.8938
            14  C7x C    33.9181  -20.8938
            15  O7x O    34.7419  -19.7600
            16  C1x C    33.9181  -18.6263
            17  O6a O    34.3453  -22.2089
            18  C8y C    31.3717  -22.5628
            19  C8x C    30.1601  -23.2623
            20  C8y C    30.1601  -24.6637
            21  C8y C    31.3737  -25.3644
            22  C8y C    32.5853  -24.6649
            23  C8x C    32.5853  -23.2635
            24  O2a O    28.9634  -25.3548
            25  O2a O    33.7841  -25.3571
            26  C1a C    34.9736  -24.6704
            27  C1a C    27.7759  -24.6693
            28  O1a O    31.3737  -26.7670
            29  O2a O    31.3717  -16.9572
            30  C1y C    30.1601  -16.2577
            31  C1y C    30.1601  -14.8553
            32  C1y C    28.9464  -14.1546
            33  C1y C    27.7328  -14.8553
            34  C1y C    27.7328  -16.2577
            35  O2x O    28.9465  -16.9584
            36  O2x O    26.5191  -14.1546
            37  C1y C    25.3054  -14.8553
            38  O2x O    25.3054  -16.2577
            39  C1x C    26.5191  -16.9584
            40  O1a O    28.9464  -12.7532
            41  C1a C    24.0715  -14.1427
            42  O1a O    31.3910  -14.1444
BOND        48
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 1
            15    2  13 1
            16    8  14 1
            17   14  15 1
            18   15  16 1
            19    9  16 1
            20   14  17 2
            21    7  18 1 #Down
            22   18  19 2
            23   19  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   18  23 1
            28   20  24 1
            29   22  25 1
            30   25  26 1
            31   24  27 1
            32   21  28 1
            33   10  29 1 #Up
            34   30  29 1 #Down
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 1
            40   30  35 1
            41   33  36 1
            42   36  37 1
            43   37  38 1
            44   38  39 1
            45   34  39 1
            46   32  40 1 #Down
            47   37  41 1 #Up
            48   31  42 1 #Up
///
ENTRY       C01577                      Compound
NAME        Factor Xa
DBLINKS     PubChem: 4734
///
ENTRY       C01579                      Compound
NAME        Flavonoid
COMMENT     generic compound in reaction hierarchy
REACTION    R03615
ENZYME      1.14.13.21
DBLINKS     PubChem: 4735
            ChEBI: 47916
///
ENTRY       C01581                      Compound
NAME        GDPhexose
FORMULA     C16H25N5O16P2
MASS        605.0772
COMMENT     generic compound in reaction hierarchy
REACTION    R03318
ENZYME      2.7.7.28
DBLINKS     PubChem: 4737
            NIKKAJI: J2.733.836D
ATOM        39
            1   N4y N    34.1973  -19.7486
            2   C8y C    32.8966  -19.3297
            3   C1y C    34.1911  -22.4564
            4   C8x C    35.0042  -18.6479
            5   C8y C    32.8966  -17.9539
            6   N5x N    31.7022  -20.0239
            7   O2x O    33.0655  -21.6436
            8   C1y C    33.7784  -23.7323
            9   N5x N    34.2037  -17.5348
            10  C8y C    31.7022  -17.2722
            11  C8y C    30.5265  -19.3297
            12  C1y C    31.9773  -22.4377
            13  C1y C    32.4151  -23.7323
            14  O1a O    34.5850  -24.8266
            15  N4x N    30.5265  -17.9539
            16  O5x O    31.6959  -15.9151
            17  N1a N    29.3446  -20.0050
            18  C1b C    30.6828  -22.0250
            19  O1a O    31.6335  -24.8391
            20  O2b O    29.4946  -22.6942
            21  P1b P    28.1376  -22.6942
            22  O2c O    26.7742  -22.6942
            23  O1c O    28.1688  -24.1011
            24  O1c O    28.1438  -21.3307
            25  P1b P    25.4173  -22.6942
            26  O2b O    24.0602  -22.6942
            27  O1c O    25.4485  -24.1575
            28  O1c O    25.4235  -21.3307
            29  C1y C    22.8845  -23.3821
            30  O2x O    21.6901  -22.7003
            31  C1y C    22.8845  -24.7578
            32  C1y C    20.5143  -23.3821
            33  C1y C    21.6901  -25.4521
            34  O1a O    24.0602  -25.4332
            35  C1y C    20.5143  -24.7578
            36  C1b C    19.3324  -22.7003
            37  O1a O    21.6837  -26.8090
            38  O1a O    19.3324  -25.4332
            39  O1a O    19.3324  -21.3433
BOND        42
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1
            34   32  35 1
            35   32  36 1
            36   33  37 1
            37   35  38 1
            38   36  39 1
            39    5   9 1
            40   11  15 1
            41   12  13 1
            42   33  35 1
///
ENTRY       C01582                      Compound
NAME        Galactose
FORMULA     C6H12O6
MASS        180.0634
REMARK
REACTION    R03616
ENZYME      3.2.1.-
DBLINKS     CAS: 26566-61-0
            PubChem: 4738
            ChEBI: 28260
            PDB-CCD: GLA
            NIKKAJI: J4.597G
ATOM        12
            1   C1y C    20.8467  -13.5014
            2   C1y C    20.8467  -14.8898
            3   O2x O    22.0496  -12.8104
            4   C1b C    19.6568  -12.8104
            5   C1y C    22.0496  -15.5936
            6   O1a O    19.6568  -15.6632
            7   C1y C    23.2653  -13.5014
            8   O1a O    18.5883  -13.7061
            9   C1y C    23.2653  -14.8898
            10  O1a O    22.0496  -17.0515
            11  O1a O    24.4745  -12.8104
            12  O1a O    24.4745  -15.5936
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C01585                      Compound
NAME        Hexanoic acid;
            Hexanoate;
            Hexylic acid;
            n-Caproic acid
FORMULA     C6H12O2
MASS        116.0837
REMARK
REACTION    R03620
ENZYME      3.5.1.39
DBLINKS     CAS: 142-62-1
            PubChem: 4740
            ChEBI: 30776
            LIPIDMAPS: LMFA01010006
            LipidBank: DFA0006
            KNApSAcK: C00001218
            PDB-CCD: 6NA
            3DMET: B00324
            NIKKAJI: J2.546A
ATOM        8
            1   C1b C    24.4329  -16.8366
            2   C1b C    25.6385  -16.1345
            3   C6a C    23.2157  -16.1345
            4   C1b C    26.8557  -16.8366
            5   O6a O    22.0100  -16.8366
            6   O6a O    23.2157  -14.7357
            7   C1b C    28.0672  -16.1345
            8   C1a C    29.2786  -16.8366
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
///
ENTRY       C01586                      Compound
NAME        Hippurate;
            Hippuric acid;
            N-Benzoylglycine;
            Benzoylaminoacetic acid
FORMULA     C9H9NO3
MASS        179.0582
REACTION    R01424 R02452
PATHWAY     ko00360  Phenylalanine metabolism
ENZYME      2.3.1.71        3.5.1.32
DBLINKS     CAS: 495-69-2
            PubChem: 4741
            ChEBI: 18089
            KNApSAcK: C00030483
            3DMET: B00325
            NIKKAJI: J1.562H
ATOM        13
            1   C8y C    19.9761  -16.5354
            2   C5a C    19.9698  -15.2046
            3   C8x C    18.8168  -17.2041
            4   C8x C    21.1415  -17.2041
            5   N1b N    21.7165  -14.3162
            6   O5a O    18.8106  -14.5420
            7   C8x C    18.8168  -18.5535
            8   C8x C    21.1415  -18.5535
            9   C1b C    22.8697  -15.1247
            10  C8x C    19.9761  -19.2344
            11  C6a C    24.0289  -14.4562
            12  O6a O    25.1761  -15.1309
            13  O6a O    23.9897  -13.2344
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 2
            13    8  10 1
///
ENTRY       C01587                      Compound
NAME        Human IgA;
            Human Igg
DBLINKS     PubChem: 4742
///
ENTRY       C01588                      Compound
NAME        Ibuprofen
FORMULA     C13H18O2
MASS        206.1307
REMARK      Same as: D00126
ENZYME      1.14.99.1 (I)
DBLINKS     CAS: 15687-27-1
            PubChem: 4743
            ChEBI: 5855
            NIKKAJI: J3.134H
ATOM        15
            1   O6a O    26.6332  -16.3239
            2   C6a C    25.4211  -17.0246
            3   C1c C    24.2081  -16.3251
            4   O6a O    25.4217  -18.4247
            5   C8y C    22.9960  -17.0258
            6   C8x C    21.7888  -16.3235
            7   C8x C    20.5768  -17.0243
            8   C8y C    20.5774  -18.4244
            9   C8x C    21.7903  -19.1237
            10  C8x C    23.0023  -18.4229
            11  C1b C    19.3652  -19.1249
            12  C1c C    18.1523  -18.4256
            13  C1a C    16.9402  -19.1262
            14  C1a C    18.1516  -17.0255
            15  C1a C    24.2073  -14.9197
BOND        15
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1
///
ENTRY       C01589                      Compound
NAME        Imidazole;
            Glyoxaline;
            1,3-Diazole
FORMULA     C3H4N2
MASS        68.0374
REACTION    R03621
ENZYME      2.3.1.2
DBLINKS     CAS: 288-32-4
            PubChem: 4744
            ChEBI: 16069
            PDB-CCD: IMD
            3DMET: B00326
            NIKKAJI: J2.566F
ATOM        5
            1   C8x C    20.9156  -24.4323
            2   C8x C    21.3470  -25.7642
            3   N5x N    22.7470  -25.7655
            4   C8x C    23.1809  -24.4344
            5   N4x N    22.0490  -23.6104
BOND        5
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
///
ENTRY       C01590                      Compound
NAME        Kievitone
FORMULA     C20H20O6
MASS        356.126
REMARK
REACTION    R03622
ENZYME      4.2.1.95
DBLINKS     CAS: 40105-60-0
            PubChem: 4745
            ChEBI: 16832
            KNApSAcK: C00002541
            3DMET: B04805
            NIKKAJI: J17.657E
ATOM        26
            1   C8y C    -0.7724   -0.3828
            2   C8y C    -0.7724    0.4483
            3   C5x C    -0.0690   -0.7828
            4   C8y C    -1.4793   -0.7828
            5   C8y C    -1.4793    0.8759
            6   O2x O    -0.0690    0.8759
            7   C1y C     0.6724   -0.3828
            8   O5x O    -0.0690   -1.6069
            9   C8x C    -2.1828   -0.3828
            10  O1a O    -1.4793   -1.5931
            11  C8y C    -2.1828    0.4828
            12  C1b C    -1.4793    1.6965
            13  C1x C     0.6724    0.4828
            14  C8y C     1.3759   -0.8138
            15  O1a O    -2.8931    0.9069
            16  C2b C    -0.7724    2.0966
            17  C8y C     1.3759   -1.6483
            18  C8x C     2.0862   -0.3828
            19  C2c C    -0.7724    2.9172
            20  C8x C     2.0862   -2.0414
            21  O1a O     0.6414   -2.0690
            22  C8x C     2.8207   -0.7828
            23  C1a C    -0.0621    3.3241
            24  C1a C    -1.4793    3.2966
            25  C8y C     2.7862   -1.6483
            26  O1a O     3.4931   -2.1034
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   14  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   19  23 1
            23   19  24 1
            24   20  25 2
            25   25  26 1
            26    7  13 1
            27    9  11 2
            28   22  25 1
///
ENTRY       C01591                      Compound
NAME        Leupeptin
FORMULA     C20H38N6O4
MASS        426.2955
COMMENT     Serine protease inhibitor
ENZYME      3.4.22.15 (I)
DBLINKS     CAS: 24365-47-7
            PubChem: 4746
            NIKKAJI: J93.946C
ATOM        30
            1   C1c C    -0.6931   -0.2897
            2   N1b N    -1.4069    0.1241
            3   C5a C     0.0241    0.1241
            4   C1b C    -0.6931   -1.1172
            5   C5a C    -2.1241   -0.2897
            6   N1b N     0.7414   -0.2897
            7   O5a O     0.0241    0.9517
            8   C1c C     0.0241   -1.5345
            9   C1c C    -2.8414    0.1241
            10  O5a O    -2.1241   -1.1172
            11  C1c C     1.4552    0.1241
            12  C1a C     0.7414   -1.1138
            13  C1a C     0.0276   -2.3655
            14  C1b C    -2.8414    0.9517
            15  N1b N    -3.5586   -0.2897
            16  C1b C     2.1724   -0.2897
            17  C4a C     1.4552    0.9517
            18  C1c C    -2.1241    1.3690
            19  C5a C    -4.2759    0.1241
            20  C1b C     2.8862    0.1241
            21  O4a O     2.1724    1.3690
            22  C1a C    -2.1241    2.1966
            23  C1a C    -1.4069    0.9552
            24  C1a C    -4.9862   -0.2897
            25  O5a O    -4.2759    0.9517
            26  C1b C     3.6034   -0.2897
            27  N1b N     4.3207    0.1241
            28  C2c C     5.0379   -0.2897
            29  N1a N     5.0379   -1.1172
            30  N2a N     5.7552    0.1241
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   18  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 2
            25   20  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 2
///
ENTRY       C01592                      Compound
NAME        Licodione
FORMULA     C15H12O5
MASS        272.0685
REMARK
REACTION    R03623 R07198
ENZYME      1.14.13.87      2.1.1.65
DBLINKS     CAS: 61153-76-2
            PubChem: 4747
            ChEBI: 18131
            KNApSAcK: C00006994
            3DMET: B00327
            NIKKAJI: J18.305I
ATOM        20
            1   C8y C    20.3333  -15.1493
            2   C5a C    21.5508  -14.4317
            3   C8y C    19.1096  -14.4508
            4   C8x C    20.3333  -16.5589
            5   C1b C    22.7809  -15.1430
            6   O5a O    21.5443  -13.2513
            7   C8x C    17.9050  -15.1493
            8   O1a O    19.1031  -13.2006
            9   C8x C    19.1096  -17.2702
            10  C5a C    22.7237  -16.5654
            11  C8y C    17.9050  -16.5589
            12  C8y C    23.9983  -17.2637
            13  O5a O    21.5892  -17.2637
            14  O1a O    16.6940  -17.2509
            15  C8x C    24.0048  -18.6541
            16  C8x C    25.2029  -16.5717
            17  C8x C    25.2029  -19.3589
            18  C8x C    26.4075  -17.2574
            19  C8y C    26.4139  -18.6541
            20  O1a O    27.6248  -19.3461
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   12  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    9  11 1
            21   18  19 1
///
ENTRY       C01593                      Compound
NAME        Limonoate
FORMULA     C26H34O10
MASS        506.2152
REACTION    R03624
ENZYME      3.1.1.36
DBLINKS     PubChem: 4748
            ChEBI: 16419
            NIKKAJI: J697.598D
ATOM        36
            1   C1z C    23.4820  -16.8495
            2   C1z C    22.2904  -17.5582
            3   C1y C    24.6928  -17.5456
            4   C1z C    23.4820  -15.4694
            5   O2x O    23.4571  -18.4166
            6   C1y C    21.0924  -16.8744
            7   C5x C    22.2904  -18.9319
            8   C1a C    21.7555  -16.1543
            9   C6a C    26.0412  -17.1757
            10  C1x C    22.2715  -14.7859
            11  C1c C    24.6864  -14.7608
            12  C1a C    23.3503  -13.8513
            13  C1z C    19.9132  -17.5582
            14  C1x C    21.0473  -15.3754
            15  C1x C    21.0924  -19.6344
            16  O5x O    23.4695  -19.7555
            17  O6a O    26.9373  -16.3370
            18  O6a O    27.0637  -18.2230
            19  C8y C    24.6802  -13.3996
            20  O1a O    25.7591  -15.3252
            21  C1y C    19.9132  -18.9319
            22  C1y C    18.5897  -17.2133
            23  C1b C    20.8729  -16.5608
            24  C8x C    23.8773  -12.2895
            25  C8x C    25.9848  -12.9794
            26  C1z C    18.6650  -19.4712
            27  O2x O    17.7806  -18.3996
            28  C1b C    18.0033  -15.9534
            29  O1a O    20.4840  -15.3773
            30  C8x C    24.6928  -11.1917
            31  O2x O    25.9786  -11.6182
            32  C1a C    18.6650  -21.2349
            33  C1a C    17.2944  -19.9218
            34  C6a C    18.6913  -14.8997
            35  O6a O    18.4403  -13.6640
            36  O6a O    19.8893  -14.2474
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Down
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 2
            16    9  17 1
            17    9  18 2
            18   11  19 1 #Down
            19   11  20 1
            20   13  21 1
            21   13  22 1
            22   13  23 1 #Up
            23   19  24 1
            24   19  25 2
            25   21  26 1
            26   22  27 1
            27   22  28 1
            28   23  29 1
            29   24  30 2
            30   25  31 1
            31   26  32 1 #Down
            32   26  33 1 #Up
            33   28  34 1
            34   34  35 1
            35   34  36 2
            36    3   5 1 #Up
            37   10  14 1
            38   15  21 1
            39   26  27 1
            40   30  31 1
///
ENTRY       C01594                      Compound
NAME        Linamarin
FORMULA     C10H17NO6
MASS        247.1056
REMARK
REACTION    R03625
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      2.4.1.63
DBLINKS     CAS: 554-35-8
            PubChem: 4749
            ChEBI: 16441
            KNApSAcK: C00001446
            NIKKAJI: J6.462I
ATOM        17
            1   C1y C    22.4730  -15.4493
            2   O2x O    21.2468  -14.7459
            3   C1y C    22.4730  -16.8495
            4   O2a O    23.8962  -13.9759
            5   C1y C    20.0273  -15.4493
            6   C1y C    21.2468  -17.5529
            7   O1a O    23.6862  -17.5529
            8   C1d C    25.3029  -13.9759
            9   C1y C    20.0273  -16.8495
            10  C1b C    18.8270  -14.7459
            11  O1a O    21.2468  -19.0933
            12  C3b C    25.2458  -15.3246
            13  C1a C    25.3029  -12.5692
            14  C1a C    26.6332  -13.9759
            15  O1a O    18.8270  -17.5529
            16  O1a O    17.7494  -15.6494
            17  N3a N    25.3287  -16.7249
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1 #Down
            15   10  16 1
            16   12  17 3
            17    6   9 1
///
ENTRY       C01595                      Compound
NAME        Linoleate;
            Linoleic acid;
            (9Z,12Z)-Octadecadienoic acid;
            9-cis,12-cis-Octadecadienoate;
            9-cis,12-cis-Octadecadienoic acid
FORMULA     C18H32O2
MASS        280.2402
REMARK
REACTION    R03626 R03627 R05718 R05740 R07055 R07056 R07057 R07061
            R07063 R07064 R08177
PATHWAY     ko00591  Linoleic acid metabolism
            ko01040  Biosynthesis of unsaturated fatty acids
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
ENZYME      1.13.11.12      1.13.11.33      1.13.11.34      1.13.11.44
            1.13.11.45      1.14.14.1       1.14.19.3       1.14.99.33
            3.1.1.4         3.1.2.2         5.2.1.5
DBLINKS     CAS: 60-33-3
            PubChem: 4750
            ChEBI: 17351
            LIPIDMAPS: LMFA01030120
            LipidBank: DFA0159
            KNApSAcK: C00001224
            PDB-CCD: EIC
            3DMET: B00328
            NIKKAJI: J4.801A
ATOM        20
            1   C1b C    22.9712  -16.1736
            2   C1b C    24.1843  -16.8679
            3   C1b C    21.7516  -16.8741
            4   C2b C    25.4041  -16.1674
            5   C1b C    20.5383  -16.1799
            6   C2b C    26.8050  -16.1674
            7   C1b C    19.3249  -16.8804
            8   C1b C    28.0370  -16.8303
            9   C1b C    18.1117  -16.1861
            10  C2b C    29.2502  -16.1299
            11  C1b C    16.8922  -16.8866
            12  C2b C    30.6513  -16.1299
            13  C6a C    15.6788  -16.1925
            14  C1b C    31.8833  -16.7990
            15  O6a O    14.4593  -16.8929
            16  O6a O    15.6725  -14.7977
            17  C1b C    33.0715  -16.0673
            18  C1b C    34.3037  -16.7241
            19  C1b C    35.4919  -15.9922
            20  C1a C    36.7239  -16.6490
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C01596                      Compound
NAME        Maleamate;
            Maleamic acid
FORMULA     C4H5NO3
MASS        115.0269
REACTION    R03204 R03540 R05781 R07949 R07983 R09126
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      1.13.11.9       3.5.1.106       3.5.1.107       3.5.2.16
DBLINKS     CAS: 557-24-4
            PubChem: 4751
            ChEBI: 29045
            3DMET: B00329
            NIKKAJI: J53.672E
ATOM        8
            1   C5a C    23.5222  -16.1830
            2   C2b C    22.8341  -14.8795
            3   N1a N    24.9309  -16.2024
            4   O5a O    22.7951  -17.3969
            5   C2b C    21.4189  -14.9301
            6   C6a C    20.6983  -16.1440
            7   O6a O    19.3741  -16.1636
            8   O6a O    21.3864  -17.3775
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
///
ENTRY       C01598                      Compound
NAME        Melatonin;
            N-Acetyl-5-methoxytryptamine
FORMULA     C13H16N2O2
MASS        232.1212
REMARK      Same as: D08170
REACTION    R03130 R03628 R03629
PATHWAY     ko00380  Tryptophan metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      1.13.11.52      1.14.14.1       2.1.1.4
DBLINKS     CAS: 73-31-4
            PubChem: 4752
            ChEBI: 16796
            PDB-CCD: ML1
            3DMET: B00330
            NIKKAJI: J5.258B
ATOM        17
            1   C8y C    29.5249  -21.3617
            2   C8y C    29.5249  -20.0156
            3   C8y C    31.8563  -21.3617
            4   C8x C    28.3562  -22.0410
            5   N4x N    30.6874  -19.3425
            6   C8x C    28.3562  -19.3485
            7   C8x C    31.8563  -20.0156
            8   C1b C    32.7229  -22.3040
            9   C8y C    27.2058  -21.3617
            10  C8x C    27.2058  -20.0156
            11  C1b C    33.9382  -21.8917
            12  O2a O    26.0494  -22.0226
            13  N1b N    35.0197  -22.8976
            14  C1a C    24.8989  -21.3495
            15  C5a C    36.3049  -22.4853
            16  C1a C    37.2471  -23.4972
            17  O5a O    36.8625  -21.2700
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 2
            17    5   7 1
            18    9  10 1
///
ENTRY       C01599                      Compound
NAME        NDP-aldose
REACTION    R03143
ENZYME      2.7.7.37
DBLINKS     PubChem: 4753
///
ENTRY       C01600                      Compound
NAME        NDP-hexose
FORMULA     C11H21O15P2R
REACTION    R03149
ENZYME      2.7.7.28
DBLINKS     PubChem: 4754
ATOM        29
            1   C1y C    -2.2724    0.1414
            2   O2x O    -2.9931    0.5552
            3   C1y C    -2.2724   -0.6862
            4   O2b O    -1.5621    0.5586
            5   C1y C    -3.7000    0.1414
            6   C1y C    -2.9931   -1.1069
            7   O1a O    -1.5586   -1.0931
            8   P1b P    -0.7379    0.5586
            9   C1y C    -3.7000   -0.6862
            10  C1b C    -4.4103    0.5552
            11  O1a O    -2.9931   -1.9276
            12  O2c O     0.0828    0.5586
            13  O1c O    -0.7379   -0.2586
            14  O1c O    -0.7379    1.3828
            15  O1a O    -4.4138   -1.0897
            16  O1a O    -5.1207    0.1414
            17  P1b P     0.9034    0.5586
            18  O2b O     1.7276    0.5586
            19  O1c O     0.9034   -0.2586
            20  O1c O     0.9034    1.3828
            21  C1b C     2.5414    0.5586
            22  C1y C     3.3276    0.3172
            23  O2x O     3.9862    0.7931
            24  C1y C     3.5862   -0.4621
            25  C1y C     4.6655    0.3034
            26  C1y C     4.4172   -0.4621
            27  O1a O     3.1138   -1.1310
            28  R   R     5.1345    1.2207
            29  O1a O     4.9034   -1.1241
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   22  21 1 #Up
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1 #Down
            27   25  28 1 #Up
            28   26  29 1 #Down
            29    6   9 1
            30   25  26 1
///
ENTRY       C01601                      Compound
NAME        Nonanoic acid;
            Nonanoate;
            Pelargonic acid
FORMULA     C9H18O2
MASS        158.1307
REMARK
DBLINKS     CAS: 112-05-0
            PubChem: 4755
            ChEBI: 29019
            LIPIDMAPS: LMFA01010009
            LipidBank: DFA0009
            KNApSAcK: C00030829
            3DMET: B01467
            NIKKAJI: J1.991G
ATOM        11
            1   C1b C    22.7588  -15.1015
            2   C1b C    21.5488  -15.8030
            3   C1b C    23.9755  -15.8030
            4   C1b C    20.3386  -15.1015
            5   C1b C    25.1855  -15.1015
            6   C1b C    19.1221  -15.8030
            7   C6a C    26.3956  -15.8030
            8   C1b C    17.9120  -15.1015
            9   O6a O    26.3956  -17.4798
            10  O6a O    27.6058  -15.0950
            11  C1a C    16.7018  -15.8030
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
///
ENTRY       C01602                      Compound
NAME        Ornithine;
            2,5-Diaminovaleric acid;
            2,5-Diaminopentanoic acid;
            2,5-Diaminopentanoate
FORMULA     C5H12N2O2
MASS        132.0899
REACTION    R02854 R03248
ENZYME      2.6.1.8
DBLINKS     CAS: 70-26-8
            PubChem: 4756
            ChEBI: 18257
            KNApSAcK: C00001384
            3DMET: B00331
            NIKKAJI: J9.177D
ATOM        9
            1   C1c C    20.8885  -16.5491
            2   C6a C    19.6777  -15.8536
            3   C1b C    22.1057  -15.8536
            4   N1a N    20.8885  -18.0930
            5   O6a O    18.4671  -16.5556
            6   O6a O    19.6842  -14.4497
            7   C1b C    23.3164  -16.5491
            8   C1b C    24.5272  -15.8536
            9   N1a N    25.7444  -16.5491
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C01603                      Compound
NAME        Paramylon
DBLINKS     PubChem: 4757
///
ENTRY       C01604                      Compound
NAME        Phlorizin;
            Phlorhizin;
            Phloridzin
FORMULA     C21H24O10
MASS        436.1369
REMARK
DBLINKS     CAS: 60-81-1
            PubChem: 4758
            ChEBI: 8113
            KNApSAcK: C00000990
            3DMET: B01468
            NIKKAJI: J4.807K
ATOM        31
            1   C8y C    21.5371  -15.0853
            2   C8y C    20.3201  -15.7833
            3   C5a C    22.7477  -15.7833
            4   C8y C    21.5371  -13.6760
            5   O2a O    20.3138  -17.1098
            6   C8x C    19.1095  -15.0853
            7   C1b C    23.9519  -15.0916
            8   O5a O    22.7414  -17.1798
            9   C8x C    20.3201  -12.9651
            10  O1a O    22.7477  -12.9842
            11  C1y C    19.1095  -17.8779
            12  C8y C    19.1095  -13.6760
            13  C1b C    23.9583  -13.6953
            14  O2x O    17.8861  -17.1798
            15  C1y C    19.1095  -19.2870
            16  O1a O    17.8990  -12.9842
            17  C8y C    25.1625  -13.0098
            18  C1y C    16.6819  -17.8779
            19  C1y C    17.8861  -19.9981
            20  O1a O    20.3201  -19.9790
            21  C8x C    25.1625  -11.6007
            22  C8x C    26.3731  -13.7081
            23  C1y C    16.6819  -19.2870
            24  C1b C    15.4776  -17.1798
            25  O1a O    17.8861  -21.3944
            26  C8x C    26.3731  -10.8896
            27  C8x C    27.5901  -13.0098
            28  O1a O    15.4713  -19.9790
            29  O1a O    15.4776  -15.7898
            30  C8y C    27.5901  -11.6007
            31  O1a O    28.8007  -10.9090
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10   11   5 1 #Up
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Down
            20   17  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   22  27 2
            27   23  28 1 #Down
            28   24  29 1
            29   26  30 2
            30   30  31 1
            31    9  12 1
            32   19  23 1
            33   27  30 1
///
ENTRY       C01606                      Compound
NAME        Phthalate;
            Phthalic acid;
            1,2-Benzenedicarboxylic acid
FORMULA     C8H6O4
MASS        166.0266
REACTION    R03630 R05167 R05643 R07703 R07802
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
            ko00626  Naphthalene and anthracene degradation
            ko00628  Fluorene degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.-         1.3.1.19        1.14.12.7       3.5.1.79
            3.7.1.-
DBLINKS     CAS: 88-99-3
            PubChem: 4759
            ChEBI: 29069
            PDB-CCD: PHT
            3DMET: B00332
            NIKKAJI: J3.547E
ATOM        12
            1   C8y C    28.8452  -17.6422
            2   C8y C    28.8452  -16.2378
            3   C8x C    27.6398  -18.3385
            4   C6a C    30.0625  -18.3385
            5   C8x C    27.6398  -15.5415
            6   C6a C    30.0625  -15.5415
            7   C8x C    26.4225  -17.6422
            8   O6a O    31.2736  -17.6363
            9   O6a O    30.0625  -19.7372
            10  C8x C    26.4225  -16.2378
            11  O6a O    31.2736  -16.2437
            12  O6a O    30.0625  -14.1428
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  10 2
///
ENTRY       C01607                      Compound
NAME        Phytanate;
            Phytanic acid
FORMULA     C20H40O2
MASS        312.3028
REMARK
REACTION    R03631
ENZYME      6.2.1.24
DBLINKS     CAS: 14721-66-5
            PubChem: 4760
            ChEBI: 16285 37257
            NIKKAJI: J14.320K
ATOM        22
            1   C1b C     1.3345   -0.4414
            2   C1c C     0.6207   -0.0276
            3   C1b C     2.0448   -0.0276
            4   C1b C    -0.0931   -0.4414
            5   C1a C     0.6207    0.8000
            6   C1b C     2.7655   -0.4414
            7   C1b C    -0.8103   -0.0276
            8   C1c C     3.4793   -0.0276
            9   C1b C    -1.5207   -0.4414
            10  C1b C     4.1931   -0.4310
            11  C1a C     3.4793    0.8000
            12  C1c C    -2.2379   -0.0276
            13  C6a C     4.8862    0.0172
            14  C1b C    -2.9517   -0.4414
            15  C1a C    -2.2379    0.8000
            16  O6a O     5.6207   -0.3655
            17  O6a O     4.8483    0.8379
            18  C1b C    -3.6655   -0.0276
            19  C1b C    -4.3828   -0.4414
            20  C1c C    -5.0931   -0.0276
            21  C1a C    -5.8103   -0.4414
            22  C1a C    -5.0931    0.8000
BOND        21
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
///
ENTRY       C01608                      Compound
NAME        Piroxicam
FORMULA     C15H13N3O4S
MASS        331.0627
REMARK      Same as: D00127
ENZYME      1.14.99.1 (I)
DBLINKS     CAS: 36322-90-4
            PubChem: 4761
            ChEBI: 8249
            NIKKAJI: J3.498C
ATOM        23
            1   C8y C    21.6417  -19.0786
            2   C8y C    21.6417  -20.4557
            3   C8y C    22.8309  -18.3776
            4   C8x C    20.4462  -18.3965
            5   S2x S    22.8434  -21.1442
            6   C8x C    20.4462  -21.1504
            7   C8y C    24.0327  -19.0724
            8   O1a O    22.8247  -17.0194
            9   C8x C    19.2695  -19.0786
            10  N4y N    23.9752  -20.4619
            11  O3c O    21.2912  -22.1144
            12  O3c O    24.2329  -22.0643
            13  C8x C    19.2695  -20.4557
            14  C5a C    25.2092  -18.3840
            15  C1a C    25.2218  -21.1378
            16  O5a O    25.2031  -17.0257
            17  N1b N    26.3932  -19.0594
            18  C8y C    27.5703  -18.3716
            19  N5x N    28.7479  -19.0436
            20  C8x C    29.9249  -18.3558
            21  C8x C    29.9178  -16.9927
            22  C8x C    28.7338  -16.3171
            23  C8x C    27.5569  -17.0049
BOND        25
            1     3   8 1
            2     4   9 2
            3     5  10 1
            4     5  11 2
            5     5  12 2
            6     6  13 2
            7     7  14 1
            8    10  15 1
            9    14  16 2
            10    7  10 1
            11    9  13 1
            12   14  17 1
            13    1   2 2
            14   17  18 1
            15    1   3 1
            16    1   4 1
            17    2   5 1
            18    2   6 1
            19    3   7 2
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  18 1
///
ENTRY       C01609                      Compound
NAME        Protamine
REMARK
REACTION    R03632
ENZYME      2.7.11.1
DBLINKS     CAS: 9012-00-4
            PubChem: 4762
///
ENTRY       C01610                      Compound
NAME        Puromycin
FORMULA     C22H29N7O5
MASS        471.223
REMARK      Same as: D05653
COMMENT     Protein biosynthesis inhibitor
REACTION    R03633 R05677
PATHWAY     ko00231  Puromycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.38
DBLINKS     CAS: 53-79-2
            PubChem: 4763
            ChEBI: 17939
            KNApSAcK: C00001507
            PDB-CCD: PUY
            3DMET: B01469
            NIKKAJI: J2.310H
ATOM        34
            1   N4y N    43.2983  -18.6210
            2   C8y C    44.3681  -19.3693
            3   C1y C    42.0064  -19.0478
            4   C8x C    43.7836  -17.2181
            5   C8y C    45.6073  -18.4515
            6   N5x N    44.3625  -20.7958
            7   C1y C    41.5737  -20.3046
            8   O2x O    40.8665  -18.1885
            9   N5x N    45.2391  -17.2298
            10  C8y C    46.8701  -19.0127
            11  C8x C    45.7653  -21.3861
            12  C1y C    40.1825  -20.3046
            13  O1a O    42.2344  -21.4444
            14  C1y C    39.7557  -18.9895
            15  N5x N    46.8937  -20.5035
            16  N1c N    47.9806  -18.1827
            17  N1b N    39.3641  -21.4387
            18  C1b C    38.4229  -18.5509
            19  C1a C    49.2669  -18.7321
            20  C1a C    47.9570  -16.7913
            21  C5a C    40.0540  -22.6428
            22  O1a O    37.3823  -19.4864
            23  C1c C    39.3465  -23.8529
            24  O5a O    41.4510  -22.5788
            25  C1b C    40.0423  -25.0572
            26  C8y C    41.4393  -25.0572
            27  C8x C    42.1291  -26.2673
            28  C8x C    42.1408  -23.8588
            29  C8x C    43.5204  -26.2731
            30  C8x C    43.5321  -23.8588
            31  C8y C    44.2219  -25.0689
            32  O2a O    45.6190  -25.0747
            33  C1a C    46.3147  -23.8529
            34  N1a N    37.9494  -23.8472
BOND        37
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   14  18 1 #Up
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 2
            27   26  28 1
            28   27  29 1
            29   28  30 2
            30   29  31 2
            31   31  32 1
            32   32  33 1
            33    5   9 1
            34   11  15 1
            35   12  14 1
            36   30  31 1
            37   23  34 1 #Down
///
ENTRY       C01612                      Compound
NAME        Secondary alcohol;
            R-CHOH-R'
FORMULA     CH2OR2
REACTION    R00624 R02277 R03557
ENZYME      1.1.1.1         1.1.1.184       1.1.3.18
DBLINKS     PubChem: 4764
            ChEBI: 35681
ATOM        4
            1   C1c C     0.0000    0.0000
            2   O1a O     0.0000    0.8276
            3   R   R     0.7138   -0.4138
            4   R   R    -0.7138   -0.4138
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       C01613                      Compound
NAME        Stachyose
FORMULA     C24H42O21
MASS        666.2219
REMARK      Same as: G00278
REACTION    R03418 R03634 R03635
PATHWAY     ko00052  Galactose metabolism
ENZYME      2.4.1.67        3.2.1.22        3.2.1.26
DBLINKS     CAS: 10094-58-3 470-55-3
            PubChem: 4765
            ChEBI: 17164
            KNApSAcK: C00001150
            3DMET: B01470
            NIKKAJI: J5.938B
ATOM        45
            1   C1z C     3.6483    1.3586
            2   O2a O     3.1345    0.8483
            3   O2x O     4.2345    1.7828
            4   C1y C     3.8724    0.6724
            5   C1b C     2.9621    1.5793
            6   C1y C     2.5138    0.4862
            7   C1y C     4.8207    1.3586
            8   C1y C     4.5966    0.6724
            9   O1a O     3.4517    0.0897
            10  O1a O     2.8103    2.2862
            11  O2x O     1.8828    0.8448
            12  C1y C     2.5138   -0.2379
            13  C1b C     5.5069    1.5793
            14  O1a O     5.0172    0.0897
            15  C1y C     1.2621    0.4793
            16  C1y C     1.8897   -0.6000
            17  O1a O     3.1414   -0.5966
            18  O1a O     6.0414    1.0966
            19  C1b C     0.6379    0.8379
            20  C1y C     1.2655   -0.2414
            21  O1a O     1.8931   -1.3207
            22  O2a O     0.0138    0.4759
            23  O1a O     0.6414   -0.6034
            24  C1y C    -0.6103    0.1172
            25  O2x O    -1.2310    0.4759
            26  C1y C    -0.6103   -0.6034
            27  C1y C    -1.8586    0.1172
            28  C1y C    -1.2310   -0.9655
            29  O1a O     0.0172   -0.9655
            30  C1b C    -2.4828    0.4793
            31  C1y C    -1.8586   -0.6034
            32  O1a O    -1.2310   -1.6862
            33  O2a O    -3.1069    0.1172
            34  O1a O    -2.4828   -0.9655
            35  C1y C    -3.7345   -0.2448
            36  O2x O    -4.3586    0.1172
            37  C1y C    -3.7345   -0.9655
            38  C1y C    -4.9828   -0.2448
            39  C1y C    -4.3586   -1.3276
            40  O1a O    -3.1103   -1.3241
            41  C1y C    -4.9828   -0.9655
            42  C1b C    -5.6103    0.1172
            43  O1a O    -4.3586   -2.0483
            44  O1a O    -5.6103   -1.3276
            45  O1a O    -6.2345   -0.2448
BOND        48
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1 #Up
            19   15  20 1
            20   16  21 1 #Up
            21   19  22 1
            22   20  23 1 #Down
            23   24  22 1 #Down
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1 #Up
            30   27  31 1
            31   28  32 1 #Up
            32   30  33 1
            33   31  34 1 #Up
            34   35  33 1 #Down
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Down
            40   38  41 1
            41   38  42 1 #Up
            42   39  43 1 #Up
            43   41  44 1 #Up
            44   42  45 1
            45    7   8 1
            46   16  20 1
            47   28  31 1
            48   39  41 1
///
ENTRY       C01614                      Compound
NAME        Sulfamate;
            Sulfamic acid;
            Amidosulfuric acid;
            Sulfamidic acid;
            Aminosulfonic acid
FORMULA     NH2SO3R
REACTION    R02809
ENZYME      2.8.2.3
DBLINKS     CAS: 5329-14-6
            PubChem: 4766
            ChEBI: 9330
            NIKKAJI: J43.594E
ATOM        6
            1   S4a S     5.1241  -12.1346
            2   N1b N     4.2398  -12.1346
            3   O1d O     5.1241  -12.9079
            4   O1d O     5.1138  -11.2917
            5   O1d O     5.8982  -12.1311
            6   R   R     3.3792  -12.1292
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
///
ENTRY       C01615                      Compound
NAME        Sulfinate;
            Sulfinic acid
FORMULA     HSO2R
DBLINKS     PubChem: 4767
            ChEBI: 9341
ATOM        4
            1   S4a S     0.0276    0.1862
            2   O1d O     0.0276   -0.5621
            3   O1d O     0.7724    0.1897
            4   R   R    -0.8276    0.1862
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 1
///
ENTRY       C01616                      Compound
NAME        Tauropine;
            N2-(D-1-Carboxyethyl)taurine
FORMULA     C5H11NO5S
MASS        197.0358
REACTION    R01683
ENZYME      1.5.1.23
DBLINKS     CAS: 33497-79-9
            PubChem: 4768
            ChEBI: 16461
            NIKKAJI: J753.258J
ATOM        12
            1   S4a S    29.7468  -22.0135
            2   C1b C    28.4530  -22.0196
            3   O1d O    29.7407  -23.4375
            4   O1d O    29.7911  -20.6517
            5   O1d O    31.0228  -22.0077
            6   C1b C    27.4084  -22.7851
            7   N1b N    25.7524  -22.1262
            8   C1c C    24.5152  -21.4916
            9   C6a C    24.4973  -20.1088
            10  C1a C    23.4231  -22.2157
            11  O6a O    25.6904  -19.2992
            12  O6a O    23.3163  -19.2838
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     8   7 1 #Down
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
///
ENTRY       C01617                      Compound
NAME        Taxifolin;
            Dihydroquercetin;
            (+)-Dihydroquercetin;
            (+)-Taxifolin;
            trans-Dihydroquercetin
FORMULA     C15H12O7
MASS        304.0583
REMARK
REACTION    R02160 R03124 R03636 R03637 R03638 R03639 R03640 R05723
PATHWAY     ko00941  Flavonoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.219       1.14.11.9       1.14.11.19      1.14.11.23
            1.14.13.19      1.14.13.21      1.14.13.88
DBLINKS     CAS: 480-18-2
            PubChem: 4769
            ChEBI: 17948
            KNApSAcK: C00000677
            PDB-CCD: DQH
            3DMET: B01471
            NIKKAJI: J90.394I
ATOM        22
            1   C8y C    23.8037  -16.9016
            2   C8y C    23.8037  -15.5034
            3   C5x C    25.0148  -17.6037
            4   C8y C    22.5869  -17.6037
            5   O2x O    25.0148  -14.8013
            6   C8x C    22.5869  -14.8013
            7   C1y C    26.2259  -16.9016
            8   O5x O    25.0148  -19.0021
            9   C8x C    21.3817  -16.9016
            10  O1a O    22.5869  -19.0021
            11  C1y C    26.2259  -15.5034
            12  C8y C    21.3817  -15.5034
            13  O1a O    27.4429  -17.6037
            14  C8y C    27.4429  -14.8013
            15  O1a O    20.1647  -14.8013
            16  C8x C    27.4369  -13.4031
            17  C8x C    28.6480  -15.5034
            18  C8x C    28.6480  -12.7068
            19  C8y C    29.8650  -14.8073
            20  C8y C    29.8650  -13.4031
            21  O1a O    31.0761  -12.7068
            22  O1a O    31.0759  -15.5095
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Up
            13   11  14 1 #Down
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21    7  11 1
            22    9  12 1
            23   19  20 2
            24   19  22 1
///
ENTRY       C01618                      Compound
NAME        Testolate
FORMULA     C19H28O4
MASS        320.1988
REACTION    R03641
ENZYME      3.1.1.37
DBLINKS     PubChem: 4770
            ChEBI: 17525
            NIKKAJI: J2.733.872K
ATOM        23
            1   C1y C     7.7941   -8.3772
            2   C1z C     7.0699   -8.7944
            3   C1y C     8.5044   -8.7944
            4   C1x C     7.7941   -7.5496
            5   C2y C     7.0699   -9.6323
            6   C1x C     6.3527   -8.3772
            7   C1a C     7.0699   -8.0151
            8   C1y C     9.2182   -8.3909
            9   C1x C     8.5044   -9.6323
            10  C1x C     8.5044   -7.1565
            11  C1x C     7.7941  -10.0461
            12  C2x C     6.3527  -10.0461
            13  C1x C     5.6389   -8.7944
            14  C1z C     9.2182   -7.5806
            15  C1b C     9.9355   -8.8082
            16  C5x C     5.6389   -9.6323
            17  O1a O     9.9286   -7.1668
            18  C1a C     9.2182   -6.7289
            19  O5x O     4.9355  -10.0496
            20  C1b C     9.9333   -9.6250
            21  C6a C    10.6458  -10.0333
            22  O6a O    10.6458  -10.8542
            23  O6a O    11.3596   -9.6197
BOND        25
            1     2   5 1
            2     2   6 1
            3     2   7 1 #Up
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     5  11 1
            8     5  12 2
            9     6  13 1
            10    8  14 1
            11    8  15 1
            12   12  16 1
            13   14  17 1
            14   14  18 1 #Up
            15   16  19 2
            16    9  11 1
            17   10  14 1
            18   13  16 1
            19   15  20 1
            20    1   2 1
            21   20  21 1
            22    1   3 1
            23   21  22 1
            24    1   4 1
            25   21  23 2
///
ENTRY       C01619                      Compound
NAME        Thiorphan
FORMULA     C12H15NO3S
MASS        253.0773
ENZYME      3.4.24.11 (I)
DBLINKS     CAS: 76721-89-6
            PubChem: 4771
            NIKKAJI: J246.911A
ATOM        17
            1   C8y C    21.0070  -14.3973
            2   C1b C    21.9816  -13.3840
            3   C8x C    21.3946  -15.7595
            4   C8x C    19.6448  -14.0540
            5   C1c C    23.3438  -13.7162
            6   C8x C    20.4201  -16.7673
            7   C8x C    18.6758  -15.0563
            8   C5a C    23.7480  -15.0396
            9   C1b C    24.2906  -12.6919
            10  C8x C    19.0689  -16.4018
            11  N1b N    22.7900  -16.0696
            12  O5a O    25.1102  -15.3719
            13  S1a S    25.6363  -12.9964
            14  C1b C    23.1998  -17.3930
            15  C6a C    22.2308  -18.4286
            16  O6a O    20.8686  -18.0741
            17  O6a O    22.6883  -19.9086
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    7  10 1
///
ENTRY       C01620                      Compound
NAME        Threonate;
            L-Threonate
FORMULA     C4H8O5
MASS        136.0372
REACTION    R00646 R03733
PATHWAY     ko00053  Ascorbate and aldarate metabolism
ENZYME      1.1.1.129       1.13.11.13
DBLINKS     CAS: 7306-96-9
            PubChem: 4772
            ChEBI: 15908
            LipidBank: DFA0363
            3DMET: B04806
            NIKKAJI: J660.315G
ATOM        9
            1   C1c C    22.0133  -15.8559
            2   C1c C    22.0133  -17.2760
            3   C6a C    21.9760  -14.4294
            4   O1a O    23.4334  -15.8559
            5   C1b C    22.0133  -18.7025
            6   O1a O    20.7766  -17.2760
            7   O6a O    23.2305  -13.7161
            8   O6a O    20.7569  -13.7292
            9   O1a O    23.4334  -18.7025
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
///
ENTRY       C01621                      Compound
NAME        Tolrestat
FORMULA     C16H14F3NO3S
MASS        357.0646
REMARK      Same as: D02323
ENZYME      1.1.1.21 (I)
DBLINKS     CAS: 82964-04-3
            PubChem: 4773
            ChEBI: 48549
            PDB-CCD: TOL
            NIKKAJI: J23.281E
ATOM        24
            1   C8y C    21.3580  -15.9097
            2   C8y C    21.3580  -17.2991
            3   C8y C    22.5636  -15.1989
            4   C8x C    20.1461  -15.2181
            5   C8y C    20.1461  -18.0098
            6   C8x C    22.5763  -18.0035
            7   C8x C    23.8135  -15.9097
            8   C2c C    22.5571  -13.8158
            9   C8x C    18.9470  -15.9097
            10  C8y C    18.9470  -17.2991
            11  C1d C    20.1397  -19.3867
            12  C8x C    23.7944  -17.3056
            13  N1c N    23.7500  -13.1243
            14  S0  S    21.3580  -13.1306
            15  O2a O    17.7541  -17.9844
            16  X   F    18.9470  -20.0719
            17  X   F    21.3326  -20.0783
            18  X   F    20.1908  -20.9420
            19  C1b C    25.3045  -13.9744
            20  C1a C    23.7438  -11.6710
            21  C1a C    16.5612  -17.2929
            22  C6a C    26.4847  -13.2638
            23  O6a O    27.6903  -13.9301
            24  O6a O    26.4466  -11.9506
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   13  19 1
            19   13  20 1
            20   15  21 1
            21   19  22 1
            22   22  23 1
            23   22  24 2
            24    7  12 1
            25    9  10 1
///
ENTRY       C01623                      Compound
NAME        UDP-apiose;
            UDP-D-apiose
FORMULA     C14H22N2O16P2
MASS        536.0445
REACTION    R01386 R04526
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      2.4.2.25
DBLINKS     PubChem: 4774
            ChEBI: 15933
            3DMET: B01472
            NIKKAJI: J1.489.570A
ATOM        34
            1   C1y C    28.6374  -17.7691
            2   N4y N    29.3370  -16.1326
            3   O2x O    27.6169  -17.0438
            4   C1y C    28.2460  -18.9629
            5   C8y C    30.4151  -15.4972
            6   C8x C    28.2331  -15.4909
            7   C1y C    26.5966  -17.7691
            8   C1y C    27.0008  -18.9629
            9   O1a O    28.8683  -20.0602
            10  N4x N    30.4151  -14.2329
            11  O5x O    31.5062  -16.1261
            12  C8x C    28.2331  -14.2329
            13  C1b C    25.8265  -16.6076
            14  O1a O    26.3463  -20.0602
            15  C8y C    29.3305  -13.6040
            16  O2b O    24.5043  -15.9079
            17  O5x O    29.3305  -12.4924
            18  P1b P    23.0154  -15.9079
            19  O2c O    21.5136  -15.9079
            20  O1c O    22.9962  -14.4125
            21  O1c O    22.9962  -17.4032
            22  P1b P    20.0183  -15.9079
            23  O2b O    18.5229  -15.9079
            24  O1c O    20.0118  -14.4125
            25  O1c O    20.0118  -17.4032
            26  C1y C    17.4641  -16.9541
            27  C1y C    17.0020  -18.3723
            28  O2x O    16.2575  -16.0875
            29  C1z C    15.5065  -18.3723
            30  O1a O    17.3805  -19.8035
            31  C1x C    15.0509  -16.9604
            32  C1b C    14.0626  -18.7574
            33  O1a O    15.1151  -19.8035
            34  O1a O    12.7790  -18.0001
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1 #Up
            32   29  33 1 #Down
            33   32  34 1
            34    7   8 1
            35   12  15 1
            36   29  31 1
///
ENTRY       C01624                      Compound
NAME        Vermelone;
            3,4-Dihydro-3,8-dihydroxy-1(2H)-naphthalenone
FORMULA     C10H10O3
MASS        178.063
REACTION    R03322
ENZYME      1.1.1.252
DBLINKS     CAS: 59796-04-2
            PubChem: 4775
            NIKKAJI: J435.272F
ATOM        13
            1   C8y C    -0.1655    0.2276
            2   C8y C    -0.1690   -0.6034
            3   C5x C     0.5552    0.6345
            4   C8y C    -0.8828    0.6379
            5   C1x C     0.5483   -1.0207
            6   C8x C    -0.8828   -1.0207
            7   C1x C     1.2724    0.2207
            8   O5x O     0.5586    1.4655
            9   C8x C    -1.6035    0.2276
            10  O1a O    -0.8793    1.4655
            11  C1y C     1.2690   -0.6069
            12  C8x C    -1.6035   -0.6034
            13  O1a O     1.9828   -1.0241
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   11  13 1
            13    7  11 1
            14    9  12 2
///
ENTRY       C01625                      Compound
NAME        Vicianose;
            O-alpha-L-Arabinopyranosyl-(1-6)-D-glucopyranose
FORMULA     C11H20O10
MASS        312.1056
REMARK      Same as: G00688
REACTION    R03642
ENZYME      3.2.1.119
DBLINKS     CAS: 14116-69-9
            PubChem: 4776
            ChEBI: 16177
            KNApSAcK: C00001155
            NIKKAJI: J8.484K
ATOM        21
            1   C1y C    24.4526  -14.0367
            2   C1b C    23.2653  -13.3473
            3   C1y C    24.4526  -15.4218
            4   O2x O    25.6590  -13.3473
            5   O2a O    21.8739  -14.2267
            6   C1y C    25.6590  -16.1240
            7   O1a O    23.2653  -16.1240
            8   C1y C    26.8717  -14.0367
            9   C1y C    20.2476  -15.1960
            10  C1y C    26.8717  -15.4218
            11  O1a O    25.6590  -17.5091
            12  O1a O    28.0718  -13.3473
            13  C1y C    20.2476  -16.5812
            14  O2x O    19.0348  -14.5067
            15  O1a O    28.0718  -16.1240
            16  C1y C    19.0348  -17.2832
            17  O1a O    21.4539  -17.2832
            18  C1x C    17.8347  -15.1960
            19  C1y C    17.8347  -16.5812
            20  O1a O    19.0348  -18.6684
            21  O1a O    16.6477  -17.2832
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     9   5 1 #Up
            9     6  10 1
            10    6  11 1 #Up
            11    8  12 1 #Either
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   19  21 1 #Up
            21    8  10 1
            22   18  19 1
///
ENTRY       C01626                      Compound
NAME        Vindoline
FORMULA     C25H32N2O6
MASS        456.226
REMARK
REACTION    R03230 R05858
PATHWAY     ko00901  Indole alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
ENZYME      2.3.1.107
DBLINKS     CAS: 2182-14-1
            PubChem: 4777
            ChEBI: 16380
            KNApSAcK: C00001784 C00024613
            3DMET: B01473
            NIKKAJI: J215.732B
ATOM        33
            1   C1z C    22.8778  -14.9885
            2   C1y C    24.0620  -14.2941
            3   C1y C    22.8840  -16.3524
            4   C8y C    20.5218  -14.9885
            5   C1x C    22.0037  -13.8664
            6   C1z C    25.2524  -14.9822
            7   N1y N    24.0495  -12.9115
            8   C1z C    24.0744  -17.0343
            9   N1y N    21.6998  -17.0343
            10  C8y C    20.5218  -16.3524
            11  C8x C    19.3377  -14.3126
            12  C1x C    22.5580  -12.9009
            13  C1y C    25.2648  -16.3587
            14  C2x C    26.4489  -14.2817
            15  C1b C    26.4117  -15.6456
            16  C1x C    25.2461  -12.2171
            17  C7a C    25.2267  -18.3329
            18  O1a O    24.0559  -15.6707
            19  C1a C    20.8779  -18.1236
            20  C8x C    19.3377  -17.0406
            21  C8x C    18.1721  -14.9885
            22  O7a O    27.1302  -17.4482
            23  C2x C    26.4550  -12.8991
            24  C1a C    27.5773  -14.9761
            25  O7a O    24.9956  -19.8696
            26  O6a O    26.5287  -18.6305
            27  C8y C    18.1721  -16.3524
            28  C7a C    28.4695  -17.4358
            29  C1a C    23.9168  -20.6260
            30  O2a O    17.0004  -17.0219
            31  C1a C    29.2027  -16.3278
            32  O6a O    29.1575  -18.5951
            33  C1a C    15.9048  -16.4100
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   11  21 2
            21   13  22 1 #Up
            22   14  23 2
            23   15  24 1
            24   17  25 1
            25   17  26 2
            26   20  27 2
            27   22  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1
            31   28  32 2
            32   30  33 1
            33    7  12 1
            34    8  13 1
            35    9  10 1
            36   16  23 1
            37   21  27 1
///
ENTRY       C01628                      Compound
NAME        Vitamin K
FORMULA     C11H7O2R
COMMENT     generic compound in reaction hierarchy
            Vitamin K1 (R=Phytyl group) [CPD:C02059]
            Vitamin K2 (R=all-trans-polyprenyl group) [CPD:C00828]
            Vitamin K3 (R=H) [CPD:C05377]
REACTION    R03643 R03645
PATHWAY     map01060  Biosynthesis of plant secondary metabolites
ENZYME      1.1.4.1         1.6.5.2
DBLINKS     CAS: 12001-79-5
            PubChem: 4778
            ChEBI: 28384
ATOM        14
            1   C8y C    24.9900  -16.7300
            2   C8y C    24.9900  -15.3300
            3   C5x C    26.2500  -17.4300
            4   C8x C    23.8000  -17.4300
            5   C5x C    26.2500  -14.6300
            6   C8x C    23.8000  -14.6300
            7   C2y C    27.5100  -16.7300
            8   O5x O    26.2500  -18.5500
            9   C8x C    22.5400  -16.7300
            10  C2y C    27.5100  -15.3300
            11  O5x O    26.2500  -13.1600
            12  C8x C    22.5400  -15.3300
            13  C1a C    28.7000  -17.4300
            14  R   R    28.7000  -14.6300
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14    7  10 2
            15    9  12 1
///
ENTRY       C01629                      Compound
NAME        Wax ester
REACTION    R02042
ENZYME      3.1.1.50
DBLINKS     PubChem: 4779
///
ENTRY       C01630                      Compound
NAME        Xylobiose
FORMULA     C10H18O9
MASS        282.0951
DBLINKS     CAS: 6860-47-5
            PubChem: 4780
            NIKKAJI: J15.577B
ATOM        19
            1   C1y C    23.4075  -14.8251
            2   C1y C    24.6056  -15.5060
            3   O2a O    22.0772  -15.6700
            4   C1x C    23.4075  -13.4506
            5   C1y C    25.7972  -14.8251
            6   O1a O    24.6056  -16.8869
            7   C1y C    20.5829  -16.1743
            8   O2x O    24.6056  -12.7697
            9   C1y C    25.7972  -13.4506
            10  O1a O    27.2409  -15.6636
            11  C1y C    20.5829  -17.5489
            12  O2x O    19.3975  -15.4998
            13  O1a O    26.8564  -12.9147
            14  C1y C    19.3975  -18.2361
            15  O1a O    21.7745  -18.2361
            16  C1x C    18.1995  -16.1743
            17  C1y C    18.1995  -17.5489
            18  O1a O    19.3975  -19.6107
            19  O1a O    17.0141  -18.2361
BOND        20
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 1 #Down
            15   12  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   17  19 1 #Down
            19    8   9 1
            20   16  17 1
///
ENTRY       C01631                      Compound
NAME        Z-Arg-Arg
FORMULA     C20H32N8O5
MASS        464.2496
DBLINKS     PubChem: 4781
            NIKKAJI: J2.733.911E
ATOM        33
            1   C1c C     0.3414    0.0345
            2   C5a C     1.0414    0.2828
            3   N1b N     0.3448   -0.9276
            4   C1b C    -0.2793    0.4517
            5   N1b N     1.6552   -0.1448
            6   O5a O     1.0414    1.0276
            7   C7a C     0.3448   -1.6793
            8   C1b C    -0.9862    0.2034
            9   C1c C     2.6828    0.2655
            10  O7a O    -0.3034   -2.0517
            11  O6a O     0.9931   -2.0552
            12  C1b C    -1.6172    0.5966
            13  C1b C     2.6793    1.0138
            14  C6a C     3.2862   -0.1724
            15  C1b C    -0.9517   -1.6759
            16  N1b N    -2.6379    0.2414
            17  C1b C     2.0724    1.4552
            18  O6a O     3.2724   -0.9241
            19  O6a O     3.8966    0.2448
            20  C8y C    -1.6035   -2.0483
            21  C2c C    -3.1897    0.7793
            22  C1b C     2.0862    2.2000
            23  C8x C    -2.2621   -1.6655
            24  C8x C    -1.6035   -2.8069
            25  N1a N    -3.9586    0.3621
            26  N2a N    -3.1793    1.4414
            27  N1b N     1.2241    2.6448
            28  C8x C    -2.9103   -2.0483
            29  C8x C    -2.2621   -3.1828
            30  C2c C     1.2172    3.3966
            31  C8x C    -2.9103   -2.8069
            32  N1a N     0.5931    3.7621
            33  N2a N     1.8793    3.7897
BOND        33
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     9   5 1 #Up
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   23  28 2
            28   24  29 1
            29   27  30 1
            30   28  31 1
            31   30  32 1
            32   30  33 2
            33   29  31 2
///
ENTRY       C01632                      Compound
NAME        Z-Gly-Pro;
            Z-Gly-Pro-OH
FORMULA     C15H18N2O5
MASS        306.1216
DBLINKS     CAS: 1160-54-9
            PubChem: 4782
            NIKKAJI: J203.419K
ATOM        22
            1   N1y N    25.4014  -15.8665
            2   C1y C    25.8567  -17.1453
            3   C1x C    26.4993  -15.0616
            4   C5a C    24.2971  -15.0866
            5   C1x C    27.1356  -17.1703
            6   C6a C    25.0770  -18.2433
            7   C1x C    27.5973  -15.8790
            8   C1b C    23.0370  -15.5233
            9   O5a O    24.2971  -13.9041
            10  O6a O    25.6447  -19.7258
            11  O6a O    23.5937  -18.2370
            12  N1b N    23.0184  -16.8396
            13  C7a C    21.4636  -17.5023
            14  O7a O    19.9982  -16.8347
            15  O6a O    21.4636  -19.0022
            16  C1b C    19.9921  -15.4811
            17  C8y C    18.8067  -14.8072
            18  C8x C    18.8004  -13.4287
            19  C8x C    17.6277  -15.5059
            20  C8x C    17.6089  -12.7736
            21  C8x C    16.4361  -14.8260
            22  C8x C    16.4238  -13.4723
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22    5   7 1
            23   21  22 2
///
ENTRY       C01633                      Compound
NAME        1-Decanol;
            n-Decanol
FORMULA     C10H22O
MASS        158.1671
REMARK
DBLINKS     CAS: 112-30-1
            PubChem: 4783
            ChEBI: 28903
            LIPIDMAPS: LMFA05000062
            KNApSAcK: C00030100
            PDB-CCD: DE1
            3DMET: B01474
            NIKKAJI: J2.887H
ATOM        11
            1   C1b C    22.1200  -15.7897
            2   C1b C    20.9079  -16.4860
            3   C1b C    23.3321  -16.4860
            4   C1b C    19.6895  -15.7897
            5   C1b C    24.5505  -15.7897
            6   C1b C    18.4775  -16.4860
            7   C1b C    25.7625  -16.4860
            8   C1b C    17.2654  -15.7897
            9   C1b C    26.9746  -15.7897
            10  C1a C    16.0470  -16.4860
            11  O1a O    28.1930  -16.4860
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
///
ENTRY       C01635                      Compound
NAME        tRNA(Ala)
FORMULA     C10H17O10PR2(C5H8O6PR)n
REACTION    R03038 R08779 R08780
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      2.3.2.10        2.3.2.-         6.1.1.7
DBLINKS     PubChem: 4784
            ChEBI: 29170
ATOM        36
            1   C1y C     0.2069   -0.2621
            2   C1y C    -0.0448    0.4966
            3   C1y C     1.0172   -0.2621
            4   O2b O    -0.3621   -1.3000
            5   O2x O     0.5966    0.9655
            6   C1b C    -0.4310    1.3069
            7   C1y C     1.2517    0.4862
            8   O1a O     1.4931   -0.9034
            9   P1b P    -0.3621   -2.1034
            10  O2b O    -1.2276    1.3069
            11  R   R     2.0172    0.7276
            12  O2b O     1.2345   -2.1103
            13  O1c O    -0.3621   -2.8966
            14  O1c O    -1.1552   -2.1034
            15  P1b P    -2.5552    1.3069
            16  C1b C     2.1310   -2.1103
            17  O2b O    -2.5552    2.1034
            18  O1c O    -2.5552    0.5069
            19  O1c O    -3.3517    1.3069
            20  C1y C     2.6759   -2.9103
            21  C1y C    -2.5552    2.9000
            22  C1y C     2.9241   -3.6690
            23  O2x O     3.3172   -2.4448
            24  C1y C    -2.8034    3.6621
            25  C1y C    -1.7414    2.9000
            26  C1y C     3.7414   -3.6690
            27  O1a O     2.3759   -4.5310
            28  C1y C     3.9690   -2.9207
            29  O2x O    -2.1621    4.1276
            30  C1b C    -3.1828    4.4276
            31  C1y C    -1.5069    3.6517
            32  O1a O    -1.2655    2.2586
            33  O1a O     4.2138   -4.3103
            34  R   R     4.7414   -2.6759
            35  O1a O    -3.9759    4.4276
            36  R   R    -0.7414    3.8897
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.9000    0.8690   -1.9000    1.7483
            1     0.4000   -1.6310    0.4000   -2.5207
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C01636                      Compound
NAME        tRNA(Arg)
FORMULA     C15H21N5O10PR(C5H8O6PR)n
REACTION    R03646 R03862
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      2.3.2.8         6.1.1.19
DBLINKS     PubChem: 4785
            ChEBI: 29171
ATOM        45
            1   C1y C    20.1600  -13.7900
            2   C1y C    21.5600  -13.7900
            3   C1y C    21.9800  -12.4600
            4   O2x O    20.8600  -11.6200
            5   C1y C    19.7400  -12.4600
            6   C1b C    18.4100  -12.0400
            7   R   R    23.3100  -12.0400
            8   O2b O    20.1600  -15.1900
            9   P1b P    20.1600  -16.5900
            10  O1c O    20.1600  -17.9900
            11  O1c O    18.7600  -16.5900
            12  O2b O    22.6800  -16.5900
            13  C1b C    24.0800  -16.5900
            14  O1a O    17.3600  -12.9500
            15  O1a O    22.2600  -14.9800
            16  C1y C    24.7800  -17.7800
            17  C1y C    25.2000  -19.1100
            18  C1y C    26.6000  -19.1100
            19  C1y C    27.0200  -17.7800
            20  O2x O    25.9000  -16.9400
            21  R   R    28.3500  -17.3600
            22  O1a O    27.4400  -20.2300
            23  O2b O    25.2000  -20.5100
            24  P1b P    25.2000  -21.9100
            25  O1c O    25.2000  -23.5900
            26  O1c O    23.8000  -21.9100
            27  O2b O    27.3000  -21.9100
            28  C1b C    28.7000  -21.9100
            29  C1y C    29.4000  -23.1000
            30  C1y C    29.8200  -24.4300
            31  C1y C    31.2200  -24.4300
            32  C1y C    31.6400  -23.1000
            33  O2x O    30.5200  -22.2600
            34  N4y N    32.9700  -22.6800
            35  O1a O    28.9800  -25.5500
            36  O1a O    32.0600  -25.5500
            37  C8y C    34.0900  -23.5200
            38  C8y C    35.2100  -22.6800
            39  N5x N    34.7900  -21.3500
            40  C8x C    33.3900  -21.3500
            41  N5x N    34.2300  -24.9200
            42  C8x C    35.4900  -25.4800
            43  N5x N    36.6800  -24.6400
            44  C8y C    36.5400  -23.2400
            45  N1a N    37.6600  -22.4000
BOND        49
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Up
            8     1   8 1 #Down
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    9  12 1
            13   12  13 1
            14    6  14 1
            15    2  15 1 #Down
            16   16  13 1 #Up
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  16 1
            21   17  16 1
            22   19  21 1 #Up
            23   18  22 1 #Down
            24   17  23 1 #Down
            25   23  24 1
            26   24  25 1
            27   24  26 2
            28   24  27 1
            29   27  28 1
            30   29  28 1 #Up
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  29 1
            35   30  29 1
            36   32  34 1 #Up
            37   30  35 1 #Down
            38   31  36 1 #Down
            39   34  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 2
            43   34  40 1
            44   37  41 2
            45   41  42 1
            46   42  43 2
            47   43  44 1
            48   38  44 2
            49   44  45 1
BRACKET     1    21.9800  -17.4300   21.9800  -15.6800
            1    25.6200  -21.3500   25.6200  -22.7500
            1  n
  ORIGINAL  1   12  13  16  17  18  19  20  21  22  23  24  25  26
  REPEAT    1
///
ENTRY       C01637                      Compound
NAME        tRNA(Asn)
FORMULA     C10H17O10PR2(C5H8O6PR)n
REACTION    R03647 R03648
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.22        6.1.1.23
DBLINKS     PubChem: 4786
            ChEBI: 29172
ATOM        36
            1   C1y C     0.2069   -0.2621
            2   C1y C    -0.0448    0.4966
            3   C1y C     1.0172   -0.2621
            4   O2b O    -0.3621   -1.3000
            5   O2x O     0.5966    0.9655
            6   C1b C    -0.4310    1.3069
            7   C1y C     1.2517    0.4862
            8   O1a O     1.4931   -0.9034
            9   P1b P    -0.3621   -2.1034
            10  O2b O    -1.2276    1.3069
            11  R   R     2.0172    0.7276
            12  O2b O     1.2345   -2.1103
            13  O1c O    -0.3621   -2.8966
            14  O1c O    -1.1552   -2.1034
            15  P1b P    -2.5552    1.3069
            16  C1b C     2.1310   -2.1103
            17  O2b O    -2.5552    2.1034
            18  O1c O    -2.5552    0.5069
            19  O1c O    -3.3517    1.3069
            20  C1y C     2.6759   -2.9103
            21  C1y C    -2.5552    2.9000
            22  C1y C     2.9241   -3.6690
            23  O2x O     3.3172   -2.4448
            24  C1y C    -2.8034    3.6621
            25  C1y C    -1.7414    2.9000
            26  C1y C     3.7414   -3.6690
            27  O1a O     2.3759   -4.5310
            28  C1y C     3.9690   -2.9207
            29  O2x O    -2.1621    4.1276
            30  C1b C    -3.1828    4.4276
            31  C1y C    -1.5069    3.6517
            32  O1a O    -1.2655    2.2586
            33  O1a O     4.2138   -4.3103
            34  R   R     4.7414   -2.6759
            35  O1a O    -3.9759    4.4276
            36  R   R    -0.7414    3.8897
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.9000    0.8690   -1.9000    1.7483
            1     0.4000   -1.6310    0.4000   -2.5207
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C01638                      Compound
NAME        tRNA(Asp)
FORMULA     C10H17O10PR2(C5H8O6PR)n
REACTION    R05577
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.12        6.1.1.23
DBLINKS     PubChem: 4787
            ChEBI: 29186
ATOM        36
            1   C1y C     0.2069   -0.2621
            2   C1y C    -0.0448    0.4966
            3   C1y C     1.0172   -0.2621
            4   O2b O    -0.3621   -1.3000
            5   O2x O     0.5966    0.9655
            6   C1b C    -0.4310    1.3069
            7   C1y C     1.2517    0.4862
            8   O1a O     1.4931   -0.9034
            9   P1b P    -0.3621   -2.1034
            10  O2b O    -1.2276    1.3069
            11  R   R     2.0172    0.7276
            12  O2b O     1.2345   -2.1103
            13  O1c O    -0.3621   -2.8966
            14  O1c O    -1.1552   -2.1034
            15  P1b P    -2.5552    1.3069
            16  C1b C     2.1310   -2.1103
            17  O2b O    -2.5552    2.1034
            18  O1c O    -2.5552    0.5069
            19  O1c O    -3.3517    1.3069
            20  C1y C     2.6759   -2.9103
            21  C1y C    -2.5552    2.9000
            22  C1y C     2.9241   -3.6690
            23  O2x O     3.3172   -2.4448
            24  C1y C    -2.8034    3.6621
            25  C1y C    -1.7414    2.9000
            26  C1y C     3.7414   -3.6690
            27  O1a O     2.3759   -4.5310
            28  C1y C     3.9690   -2.9207
            29  O2x O    -2.1621    4.1276
            30  C1b C    -3.1828    4.4276
            31  C1y C    -1.5069    3.6517
            32  O1a O    -1.2655    2.2586
            33  O1a O     4.2138   -4.3103
            34  R   R     4.7414   -2.6759
            35  O1a O    -3.9759    4.4276
            36  R   R    -0.7414    3.8897
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.9000    0.8690   -1.9000    1.7483
            1     0.4000   -1.6310    0.4000   -2.5207
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C01639                      Compound
NAME        tRNA(Cys)
FORMULA     C15H21N5O10PR(C5H8O6PR)n
REACTION    R03650 R08576
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.16        6.1.1.27
DBLINKS     PubChem: 4788
            ChEBI: 29167
ATOM        45
            1   N4y N     5.1414  -20.8342
            2   C8y C     5.7759  -21.2722
            3   C8x C     5.4276  -20.0066
            4   C8y C     6.5069  -20.7342
            5   N5x N     5.8552  -22.1135
            6   N5x N     6.2863  -20.0101
            7   C8y C     7.2518  -21.0618
            8   C8x C     6.6414  -22.4618
            9   N5x N     7.3483  -21.9446
            10  N1a N     7.9069  -20.5722
            11  C1y C     0.6069  -18.4204
            12  C1y C     0.3552  -17.6617
            13  C1y C     1.4172  -18.4204
            14  O2b O     0.0379  -19.4583
            15  O2x O     0.9966  -17.1928
            16  C1b C    -0.0310  -16.8514
            17  C1y C     1.6517  -17.6721
            18  O1a O     1.8931  -19.0617
            19  P1b P     0.0379  -20.2617
            20  O2b O    -0.8276  -16.8514
            21  R   R     2.4172  -17.4307
            22  O2b O     1.6345  -20.2686
            23  O1c O     0.0379  -21.0549
            24  O1c O    -0.7552  -20.2617
            25  P1b P    -2.1552  -16.8514
            26  C1b C     2.5310  -20.2686
            27  O2b O    -2.1552  -16.0549
            28  O1c O    -2.1552  -17.6514
            29  O1c O    -2.9517  -16.8514
            30  C1y C     3.0759  -21.0686
            31  C1y C    -2.1552  -15.2583
            32  C1y C     3.3241  -21.8273
            33  O2x O     3.7172  -20.6031
            34  C1y C    -2.4034  -14.4962
            35  C1y C    -1.3414  -15.2583
            36  C1y C     4.1414  -21.8273
            37  O1a O     2.8801  -22.5227
            38  C1y C     4.3690  -21.0790
            39  O2x O    -1.7621  -14.0359
            40  C1b C    -2.7828  -13.7359
            41  C1y C    -1.1069  -14.5066
            42  O1a O    -0.8655  -15.8997
            43  O1a O     4.6138  -22.4686
            44  O1a O    -3.5759  -13.7359
            45  R   R    -0.3414  -14.2686
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1
BRACKET     1    -1.5000  -17.2900   -1.5000  -16.4100
            1     0.8000  -19.7800    0.8000  -20.6700
            1  n
  ORIGINAL  1   11  12  13  14  15  16  17  18  19  20  21  23  24
  REPEAT    1
///
ENTRY       C01640                      Compound
NAME        tRNA(Gln)
FORMULA     C15H21N5O10PR(C5H8O6PR)n
REACTION    R03651 R03652
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.18        6.1.1.24
DBLINKS     PubChem: 4789
            ChEBI: 29168
ATOM        45
            1   N4y N     8.1414  -25.2509
            2   C8y C     8.7759  -25.6889
            3   C8x C     8.4276  -24.4233
            4   C8y C     9.5069  -25.1509
            5   N5x N     8.8552  -26.5302
            6   N5x N     9.2863  -24.4268
            7   C8y C    10.2518  -25.4785
            8   C8x C     9.6414  -26.8785
            9   N5x N    10.3483  -26.3613
            10  N1a N    10.9069  -24.9889
            11  C1y C     3.6069  -22.8371
            12  C1y C     3.3552  -22.0784
            13  C1y C     4.4172  -22.8371
            14  O2b O     3.0379  -23.8750
            15  O2x O     3.9966  -21.6095
            16  C1b C     2.9690  -21.2681
            17  C1y C     4.6517  -22.0888
            18  O1a O     4.8931  -23.4784
            19  P1b P     3.0379  -24.6784
            20  O2b O     2.1724  -21.2681
            21  R   R     5.4172  -21.8474
            22  O2b O     4.6345  -24.6853
            23  O1c O     3.0379  -25.4716
            24  O1c O     2.2448  -24.6784
            25  P1b P     0.8448  -21.2681
            26  C1b C     5.5310  -24.6853
            27  O2b O     0.8448  -20.4716
            28  O1c O     0.8448  -22.0681
            29  O1c O     0.0483  -21.2681
            30  C1y C     6.0759  -25.4853
            31  C1y C     0.8448  -19.6750
            32  C1y C     6.3241  -26.2440
            33  O2x O     6.7172  -25.0198
            34  C1y C     0.5966  -18.9129
            35  C1y C     1.6586  -19.6750
            36  C1y C     7.1414  -26.2440
            37  O1a O     5.8801  -26.9393
            38  C1y C     7.3690  -25.4957
            39  O2x O     1.2379  -18.4526
            40  C1b C     0.2172  -18.1526
            41  C1y C     1.8931  -18.9233
            42  O1a O     2.1345  -20.3164
            43  O1a O     7.6138  -26.8853
            44  O1a O    -0.5759  -18.1526
            45  R   R     2.6586  -18.6853
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1
BRACKET     1     1.5000  -21.7100    1.5000  -20.8300
            1     3.8000  -24.2000    3.8000  -25.0900
            1  n
  ORIGINAL  1   11  12  13  14  15  16  17  18  19  20  21  23  24
  REPEAT    1
///
ENTRY       C01641                      Compound
NAME        tRNA(Glu)
FORMULA     C15H21N5O10PR(C5H8O6PR)n
REACTION    R04109 R05578
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      1.2.1.70        6.1.1.17        6.1.1.24
DBLINKS     PubChem: 4790
            ChEBI: 29175
ATOM        45
            1   N4y N     5.3497  -23.1676
            2   C8y C     5.9842  -23.6056
            3   C8x C     5.6359  -22.3400
            4   C8y C     6.7152  -23.0676
            5   N5x N     6.0635  -24.4469
            6   N5x N     6.4946  -22.3435
            7   C8y C     7.4601  -23.3952
            8   C8x C     6.8497  -24.7952
            9   N5x N     7.5566  -24.2780
            10  N1a N     8.1152  -22.9056
            11  C1y C     0.8152  -20.7538
            12  C1y C     0.5635  -19.9951
            13  C1y C     1.6255  -20.7538
            14  O2b O     0.2462  -21.7917
            15  O2x O     1.2049  -19.5262
            16  C1b C     0.1773  -19.1848
            17  C1y C     1.8600  -20.0055
            18  O1a O     2.1014  -21.3951
            19  P1b P     0.2462  -22.5951
            20  O2b O    -0.6193  -19.1848
            21  R   R     2.6255  -19.7641
            22  O2b O     1.8428  -22.6020
            23  O1c O     0.2462  -23.3883
            24  O1c O    -0.5469  -22.5951
            25  P1b P    -1.9469  -19.1848
            26  C1b C     2.7393  -22.6020
            27  O2b O    -1.9469  -18.3883
            28  O1c O    -1.9469  -19.9848
            29  O1c O    -2.7434  -19.1848
            30  C1y C     3.2842  -23.4020
            31  C1y C    -1.9469  -17.5917
            32  C1y C     3.5324  -24.1607
            33  O2x O     3.9255  -22.9365
            34  C1y C    -2.1951  -16.8296
            35  C1y C    -1.1331  -17.5917
            36  C1y C     4.3497  -24.1607
            37  O1a O     3.0884  -24.8560
            38  C1y C     4.5773  -23.4124
            39  O2x O    -1.5538  -16.3693
            40  C1b C    -2.5745  -16.0693
            41  C1y C    -0.8986  -16.8400
            42  O1a O    -0.6572  -18.2331
            43  O1a O     4.8221  -24.8020
            44  O1a O    -3.3676  -16.0693
            45  R   R    -0.1331  -16.6020
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1
BRACKET     1    -1.3000  -19.6200   -1.3000  -18.7500
            1     1.0000  -22.1200    1.0000  -23.0000
            1  n
  ORIGINAL  1   11  12  13  14  15  16  17  18  19  20  21  23  24
  REPEAT    1
///
ENTRY       C01642                      Compound
NAME        tRNA(Gly)
FORMULA     C10H17O10PR2(C5H8O6PR)n
REACTION    R03654 R05031 R08776 R08777 R08778
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      2.3.2.10        2.3.2.-         6.1.1.14
DBLINKS     PubChem: 4791
            ChEBI: 29176
ATOM        36
            1   C1y C     0.2034   -0.2621
            2   C1y C    -0.0414    0.4966
            3   C1y C     1.0207   -0.2621
            4   O2b O    -0.3586   -1.3000
            5   O2x O     0.6000    0.9655
            6   C1b C    -0.4310    1.3069
            7   C1y C     1.2483    0.4862
            8   O1a O     1.4931   -0.9034
            9   P1b P    -0.3586   -2.1034
            10  O2b O    -1.2310    1.3069
            11  R   R     2.0207    0.7276
            12  O2b O     1.2310   -2.1103
            13  O1c O    -0.3586   -2.8966
            14  O1c O    -1.1586   -2.1034
            15  P1b P    -2.5552    1.3069
            16  C1b C     2.1276   -2.1103
            17  O2b O    -2.5552    2.1034
            18  O1c O    -2.5552    0.5069
            19  O1c O    -3.3552    1.3069
            20  C1y C     2.6759   -2.9103
            21  C1y C    -2.5552    2.9000
            22  C1y C     2.9276   -3.6690
            23  O2x O     3.3172   -2.4448
            24  C1y C    -2.8034    3.6621
            25  C1y C    -1.7379    2.9000
            26  C1y C     3.7414   -3.6690
            27  O1a O     2.3793   -4.5310
            28  C1y C     3.9724   -2.9207
            29  O2x O    -2.1586    4.1276
            30  C1b C    -3.1828    4.4276
            31  C1y C    -1.5103    3.6517
            32  O1a O    -1.2655    2.2586
            33  O1a O     4.2172   -4.3103
            34  R   R     4.7379   -2.6759
            35  O1a O    -3.9793    4.4276
            36  R   R    -0.7414    3.8897
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.9207    0.8690   -1.9207    1.7483
            1     0.4000   -1.6310    0.4000   -2.5207
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C01643                      Compound
NAME        tRNA(His)
FORMULA     C10H17O10PR2(C5H8O6PR)n
REACTION    R03655
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.21
DBLINKS     PubChem: 4792
            ChEBI: 29178
ATOM        36
            1   C1y C     0.2034   -0.2621
            2   C1y C    -0.0414    0.4966
            3   C1y C     1.0207   -0.2621
            4   O2b O    -0.3586   -1.3000
            5   O2x O     0.6000    0.9655
            6   C1b C    -0.4310    1.3069
            7   C1y C     1.2483    0.4862
            8   O1a O     1.4931   -0.9034
            9   P1b P    -0.3586   -2.1034
            10  O2b O    -1.2310    1.3069
            11  R   R     2.0207    0.7276
            12  O2b O     1.2310   -2.1103
            13  O1c O    -0.3586   -2.8966
            14  O1c O    -1.1586   -2.1034
            15  P1b P    -2.5552    1.3069
            16  C1b C     2.1276   -2.1103
            17  O2b O    -2.5552    2.1034
            18  O1c O    -2.5552    0.5069
            19  O1c O    -3.3552    1.3069
            20  C1y C     2.6759   -2.9103
            21  C1y C    -2.5552    2.9000
            22  C1y C     2.9276   -3.6690
            23  O2x O     3.3172   -2.4448
            24  C1y C    -2.8034    3.6621
            25  C1y C    -1.7379    2.9000
            26  C1y C     3.7414   -3.6690
            27  O1a O     2.3793   -4.5310
            28  C1y C     3.9724   -2.9207
            29  O2x O    -2.1586    4.1276
            30  C1b C    -3.1828    4.4276
            31  C1y C    -1.5103    3.6517
            32  O1a O    -1.2655    2.2586
            33  O1a O     4.2172   -4.3103
            34  R   R     4.7379   -2.6759
            35  O1a O    -3.9793    4.4276
            36  R   R    -0.7414    3.8897
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.9207    0.8690   -1.9207    1.7483
            1     0.4000   -1.6310    0.4000   -2.5207
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C01644                      Compound
NAME        tRNA(Ile)
FORMULA     C15H21N5O10PR(C5H8O6PR)n
REACTION    R03656
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.5
DBLINKS     PubChem: 4793
            ChEBI: 29174
ATOM        45
            1   N4y N     4.3456  -17.5426
            2   C8y C     4.9801  -17.9806
            3   C8x C     4.6318  -16.7150
            4   C8y C     5.7111  -17.4426
            5   N5x N     5.0594  -18.8219
            6   N5x N     5.4905  -16.7185
            7   C8y C     6.4560  -17.7702
            8   C8x C     5.8456  -19.1702
            9   N5x N     6.5525  -18.6530
            10  N1a N     7.1111  -17.2806
            11  C1y C    -0.1889  -15.1288
            12  C1y C    -0.4406  -14.3701
            13  C1y C     0.6214  -15.1288
            14  O2b O    -0.7579  -16.1667
            15  O2x O     0.2008  -13.9012
            16  C1b C    -0.8268  -13.5598
            17  C1y C     0.8559  -14.3805
            18  O1a O     1.0973  -15.7701
            19  P1b P    -0.7579  -16.9701
            20  O2b O    -1.6234  -13.5598
            21  R   R     1.6214  -14.1391
            22  O2b O     0.8387  -16.9770
            23  O1c O    -0.7579  -17.7633
            24  O1c O    -1.5510  -16.9701
            25  P1b P    -2.9510  -13.5598
            26  C1b C     1.7352  -16.9770
            27  O2b O    -2.9510  -12.7633
            28  O1c O    -2.9510  -14.3598
            29  O1c O    -3.7475  -13.5598
            30  C1y C     2.2801  -17.7770
            31  C1y C    -2.9510  -11.9667
            32  C1y C     2.5283  -18.5357
            33  O2x O     2.9214  -17.3115
            34  C1y C    -3.1992  -11.2046
            35  C1y C    -2.1372  -11.9667
            36  C1y C     3.3456  -18.5357
            37  O1a O     2.0842  -19.2310
            38  C1y C     3.5732  -17.7874
            39  O2x O    -2.5579  -10.7443
            40  C1b C    -3.5786  -10.4443
            41  C1y C    -1.9027  -11.2150
            42  O1a O    -1.6613  -12.6081
            43  O1a O     3.8180  -19.1770
            44  O1a O    -4.3717  -10.4443
            45  R   R    -1.1372  -10.9770
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1
BRACKET     1    -2.3000  -14.0000   -2.3000  -13.1200
            1     0.0000  -16.4900    0.0000  -17.3800
            1  n
  ORIGINAL  1   11  12  13  14  15  16  17  18  19  20  21  23  24
  REPEAT    1
///
ENTRY       C01645                      Compound
NAME        tRNA(Leu)
FORMULA     C15H21N5O10PR(C5H8O6PR)n
REACTION    R03657
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.4
DBLINKS     PubChem: 4794
            ChEBI: 29169
ATOM        45
            1   N4y N     6.3081  -20.0426
            2   C8y C     6.9426  -20.4806
            3   C8x C     6.5943  -19.2150
            4   C8y C     7.6736  -19.9426
            5   N5x N     7.0219  -21.3219
            6   N5x N     7.4530  -19.2185
            7   C8y C     8.4185  -20.2702
            8   C8x C     7.8081  -21.6702
            9   N5x N     8.5150  -21.1530
            10  N1a N     9.0736  -19.7806
            11  C1y C     1.7736  -17.6288
            12  C1y C     1.5219  -16.8701
            13  C1y C     2.5839  -17.6288
            14  O2b O     1.2046  -18.6667
            15  O2x O     2.1633  -16.4012
            16  C1b C     1.1357  -16.0598
            17  C1y C     2.8184  -16.8805
            18  O1a O     3.0598  -18.2701
            19  P1b P     1.2046  -19.4701
            20  O2b O     0.3391  -16.0598
            21  R   R     3.5839  -16.6391
            22  O2b O     2.8012  -19.4770
            23  O1c O     1.2046  -20.2633
            24  O1c O     0.4115  -19.4701
            25  P1b P    -0.9885  -16.0598
            26  C1b C     3.6977  -19.4770
            27  O2b O    -0.9885  -15.2633
            28  O1c O    -0.9885  -16.8598
            29  O1c O    -1.7850  -16.0598
            30  C1y C     4.2426  -20.2770
            31  C1y C    -0.9885  -14.4667
            32  C1y C     4.4908  -21.0357
            33  O2x O     4.8839  -19.8115
            34  C1y C    -1.2367  -13.7046
            35  C1y C    -0.1747  -14.4667
            36  C1y C     5.3081  -21.0357
            37  O1a O     4.0467  -21.7310
            38  C1y C     5.5357  -20.2874
            39  O2x O    -0.5954  -13.2443
            40  C1b C    -1.6161  -12.9443
            41  C1y C     0.0598  -13.7150
            42  O1a O     0.3012  -15.1081
            43  O1a O     5.7805  -21.6770
            44  O1a O    -2.4092  -12.9443
            45  R   R     0.8253  -13.4770
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1
BRACKET     1    -0.3400  -16.5000   -0.3400  -15.6200
            1     1.9600  -18.9900    1.9600  -19.8800
            1  n
  ORIGINAL  1   11  12  13  14  15  16  17  18  19  20  21  23  24
  REPEAT    1
///
ENTRY       C01646                      Compound
NAME        tRNA(Lys)
FORMULA     C10H17O10PR2(C5H8O6PR)n
REACTION    R03658
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.6
DBLINKS     PubChem: 4795
            ChEBI: 29185
ATOM        36
            1   C1y C     0.2034   -0.2621
            2   C1y C    -0.0414    0.4966
            3   C1y C     1.0207   -0.2621
            4   O2b O    -0.3586   -1.3000
            5   O2x O     0.6000    0.9655
            6   C1b C    -0.4310    1.3069
            7   C1y C     1.2483    0.4862
            8   O1a O     1.4931   -0.9034
            9   P1b P    -0.3586   -2.1034
            10  O2b O    -1.2310    1.3069
            11  R   R     2.0207    0.7276
            12  O2b O     1.2310   -2.1103
            13  O1c O    -0.3586   -2.8966
            14  O1c O    -1.1586   -2.1034
            15  P1b P    -2.5552    1.3069
            16  C1b C     2.1276   -2.1103
            17  O2b O    -2.5552    2.1034
            18  O1c O    -2.5552    0.5069
            19  O1c O    -3.3552    1.3069
            20  C1y C     2.6759   -2.9103
            21  C1y C    -2.5552    2.9000
            22  C1y C     2.9276   -3.6690
            23  O2x O     3.3172   -2.4448
            24  C1y C    -2.8034    3.6621
            25  C1y C    -1.7379    2.9000
            26  C1y C     3.7414   -3.6690
            27  O1a O     2.3793   -4.5310
            28  C1y C     3.9724   -2.9207
            29  O2x O    -2.1586    4.1276
            30  C1b C    -3.1828    4.4276
            31  C1y C    -1.5103    3.6517
            32  O1a O    -1.2655    2.2586
            33  O1a O     4.2172   -4.3103
            34  R   R     4.7379   -2.6759
            35  O1a O    -3.9793    4.4276
            36  R   R    -0.7414    3.8897
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.9207    0.8690   -1.9207    1.7483
            1     0.4000   -1.6310    0.4000   -2.5207
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C01647                      Compound
NAME        tRNA(Met)
FORMULA     C15H21N5O10PR(C5H8O6PR)n
REACTION    R03659 R04773
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.10
DBLINKS     PubChem: 4796
            ChEBI: 29173
ATOM        45
            1   N4y N     5.2664  -20.0009
            2   C8y C     5.9009  -20.4389
            3   C8x C     5.5526  -19.1733
            4   C8y C     6.6319  -19.9009
            5   N5x N     5.9802  -21.2802
            6   N5x N     6.4113  -19.1768
            7   C8y C     7.3768  -20.2285
            8   C8x C     6.7664  -21.6285
            9   N5x N     7.4733  -21.1113
            10  N1a N     8.0319  -19.7389
            11  C1y C     0.7319  -17.5871
            12  C1y C     0.4802  -16.8284
            13  C1y C     1.5422  -17.5871
            14  O2b O     0.1629  -18.6250
            15  O2x O     1.1216  -16.3595
            16  C1b C     0.0940  -16.0181
            17  C1y C     1.7767  -16.8388
            18  O1a O     2.0181  -18.2284
            19  P1b P     0.1629  -19.4284
            20  O2b O    -0.7026  -16.0181
            21  R   R     2.5422  -16.5974
            22  O2b O     1.7595  -19.4353
            23  O1c O     0.1629  -20.2216
            24  O1c O    -0.6302  -19.4284
            25  P1b P    -2.0302  -16.0181
            26  C1b C     2.6560  -19.4353
            27  O2b O    -2.0302  -15.2216
            28  O1c O    -2.0302  -16.8181
            29  O1c O    -2.8267  -16.0181
            30  C1y C     3.2009  -20.2353
            31  C1y C    -2.0302  -14.4250
            32  C1y C     3.4491  -20.9940
            33  O2x O     3.8422  -19.7698
            34  C1y C    -2.2784  -13.6629
            35  C1y C    -1.2164  -14.4250
            36  C1y C     4.2664  -20.9940
            37  O1a O     3.0051  -21.6893
            38  C1y C     4.4940  -20.2457
            39  O2x O    -1.6371  -13.2026
            40  C1b C    -2.6578  -12.9026
            41  C1y C    -0.9819  -13.6733
            42  O1a O    -0.7405  -15.0664
            43  O1a O     4.7388  -21.6353
            44  O1a O    -3.4509  -12.9026
            45  R   R    -0.2164  -13.4353
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1
BRACKET     1    -1.3800  -16.4600   -1.3800  -15.5800
            1     0.9200  -18.9500    0.9200  -19.8400
            1  n
  ORIGINAL  1   11  12  13  14  15  16  17  18  19  20  21  23  24
  REPEAT    1
///
ENTRY       C01648                      Compound
NAME        tRNA(Phe)
FORMULA     C10H17O10PR2(C5H8O6PR)n
REACTION    R03660
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.20
DBLINKS     PubChem: 4797
            ChEBI: 29184
ATOM        36
            1   C1y C     0.2034   -0.2621
            2   C1y C    -0.0414    0.4966
            3   C1y C     1.0207   -0.2621
            4   O2b O    -0.3586   -1.3000
            5   O2x O     0.6000    0.9655
            6   C1b C    -0.4310    1.3069
            7   C1y C     1.2483    0.4862
            8   O1a O     1.4931   -0.9034
            9   P1b P    -0.3586   -2.1034
            10  O2b O    -1.2310    1.3069
            11  R   R     2.0207    0.7276
            12  O2b O     1.2310   -2.1103
            13  O1c O    -0.3586   -2.8966
            14  O1c O    -1.1586   -2.1034
            15  P1b P    -2.5552    1.3069
            16  C1b C     2.1276   -2.1103
            17  O2b O    -2.5552    2.1034
            18  O1c O    -2.5552    0.5069
            19  O1c O    -3.3552    1.3069
            20  C1y C     2.6759   -2.9103
            21  C1y C    -2.5552    2.9000
            22  C1y C     2.9276   -3.6690
            23  O2x O     3.3172   -2.4448
            24  C1y C    -2.8034    3.6621
            25  C1y C    -1.7379    2.9000
            26  C1y C     3.7414   -3.6690
            27  O1a O     2.3793   -4.5310
            28  C1y C     3.9724   -2.9207
            29  O2x O    -2.1586    4.1276
            30  C1b C    -3.1828    4.4276
            31  C1y C    -1.5103    3.6517
            32  O1a O    -1.2655    2.2586
            33  O1a O     4.2172   -4.3103
            34  R   R     4.7379   -2.6759
            35  O1a O    -3.9793    4.4276
            36  R   R    -0.7414    3.8897
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.9207    0.8690   -1.9207    1.7483
            1     0.4000   -1.6310    0.4000   -2.5207
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C01649                      Compound
NAME        tRNA(Pro)
FORMULA     C10H17O10PR2(C5H8O6PR)n
REACTION    R03661
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.15
DBLINKS     PubChem: 4798
            ChEBI: 29177
ATOM        36
            1   C1y C     0.2034   -0.2621
            2   C1y C    -0.0414    0.4966
            3   C1y C     1.0207   -0.2621
            4   O2b O    -0.3586   -1.3000
            5   O2x O     0.6000    0.9655
            6   C1b C    -0.4310    1.3069
            7   C1y C     1.2483    0.4862
            8   O1a O     1.4931   -0.9034
            9   P1b P    -0.3586   -2.1034
            10  O2b O    -1.2310    1.3069
            11  R   R     2.0207    0.7276
            12  O2b O     1.2310   -2.1103
            13  O1c O    -0.3586   -2.8966
            14  O1c O    -1.1586   -2.1034
            15  P1b P    -2.5552    1.3069
            16  C1b C     2.1276   -2.1103
            17  O2b O    -2.5552    2.1034
            18  O1c O    -2.5552    0.5069
            19  O1c O    -3.3552    1.3069
            20  C1y C     2.6759   -2.9103
            21  C1y C    -2.5552    2.9000
            22  C1y C     2.9276   -3.6690
            23  O2x O     3.3172   -2.4448
            24  C1y C    -2.8034    3.6621
            25  C1y C    -1.7379    2.9000
            26  C1y C     3.7414   -3.6690
            27  O1a O     2.3793   -4.5310
            28  C1y C     3.9724   -2.9207
            29  O2x O    -2.1586    4.1276
            30  C1b C    -3.1828    4.4276
            31  C1y C    -1.5103    3.6517
            32  O1a O    -1.2655    2.2586
            33  O1a O     4.2172   -4.3103
            34  R   R     4.7379   -2.6759
            35  O1a O    -3.9793    4.4276
            36  R   R    -0.7414    3.8897
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.9207    0.8690   -1.9207    1.7483
            1     0.4000   -1.6310    0.4000   -2.5207
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C01650                      Compound
NAME        tRNA(Ser)
FORMULA     C10H17O10PR2(C5H8O6PR)n
REACTION    R03662
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.11
DBLINKS     PubChem: 4799
            ChEBI: 29179
ATOM        36
            1   C1y C     0.2034   -0.2621
            2   C1y C    -0.0414    0.4966
            3   C1y C     1.0207   -0.2621
            4   O2b O    -0.3586   -1.3000
            5   O2x O     0.6000    0.9655
            6   C1b C    -0.4310    1.3069
            7   C1y C     1.2483    0.4862
            8   O1a O     1.4931   -0.9034
            9   P1b P    -0.3586   -2.1034
            10  O2b O    -1.2310    1.3069
            11  R   R     2.0207    0.7276
            12  O2b O     1.2310   -2.1103
            13  O1c O    -0.3586   -2.8966
            14  O1c O    -1.1586   -2.1034
            15  P1b P    -2.5552    1.3069
            16  C1b C     2.1276   -2.1103
            17  O2b O    -2.5552    2.1034
            18  O1c O    -2.5552    0.5069
            19  O1c O    -3.3552    1.3069
            20  C1y C     2.6759   -2.9103
            21  C1y C    -2.5552    2.9000
            22  C1y C     2.9276   -3.6690
            23  O2x O     3.3172   -2.4448
            24  C1y C    -2.8034    3.6621
            25  C1y C    -1.7379    2.9000
            26  C1y C     3.7414   -3.6690
            27  O1a O     2.3793   -4.5310
            28  C1y C     3.9724   -2.9207
            29  O2x O    -2.1586    4.1276
            30  C1b C    -3.1828    4.4276
            31  C1y C    -1.5103    3.6517
            32  O1a O    -1.2655    2.2586
            33  O1a O     4.2172   -4.3103
            34  R   R     4.7379   -2.6759
            35  O1a O    -3.9793    4.4276
            36  R   R    -0.7414    3.8897
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.9207    0.8690   -1.9207    1.7483
            1     0.4000   -1.6310    0.4000   -2.5207
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C01651                      Compound
NAME        tRNA(Thr)
FORMULA     C10H17O10PR2(C5H8O6PR)n
REACTION    R03663
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.3
DBLINKS     PubChem: 4800
            ChEBI: 29180
ATOM        36
            1   C1y C     0.2034   -0.2621
            2   C1y C    -0.0414    0.4966
            3   C1y C     1.0207   -0.2621
            4   O2b O    -0.3586   -1.3000
            5   O2x O     0.6000    0.9655
            6   C1b C    -0.4310    1.3069
            7   C1y C     1.2483    0.4862
            8   O1a O     1.4931   -0.9034
            9   P1b P    -0.3586   -2.1034
            10  O2b O    -1.2310    1.3069
            11  R   R     2.0207    0.7276
            12  O2b O     1.2310   -2.1103
            13  O1c O    -0.3586   -2.8966
            14  O1c O    -1.1586   -2.1034
            15  P1b P    -2.5552    1.3069
            16  C1b C     2.1276   -2.1103
            17  O2b O    -2.5552    2.1034
            18  O1c O    -2.5552    0.5069
            19  O1c O    -3.3552    1.3069
            20  C1y C     2.6759   -2.9103
            21  C1y C    -2.5552    2.9000
            22  C1y C     2.9276   -3.6690
            23  O2x O     3.3172   -2.4448
            24  C1y C    -2.8034    3.6621
            25  C1y C    -1.7379    2.9000
            26  C1y C     3.7414   -3.6690
            27  O1a O     2.3793   -4.5310
            28  C1y C     3.9724   -2.9207
            29  O2x O    -2.1586    4.1276
            30  C1b C    -3.1828    4.4276
            31  C1y C    -1.5103    3.6517
            32  O1a O    -1.2655    2.2586
            33  O1a O     4.2172   -4.3103
            34  R   R     4.7379   -2.6759
            35  O1a O    -3.9793    4.4276
            36  R   R    -0.7414    3.8897
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.9207    0.8690   -1.9207    1.7483
            1     0.4000   -1.6310    0.4000   -2.5207
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C01652                      Compound
NAME        tRNA(Trp)
FORMULA     C15H21N5O10PR(C5H8O6PR)n
REACTION    R03664
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.2
DBLINKS     PubChem: 4801
            ChEBI: 29181
ATOM        45
            1   O1a O     6.2375  -21.4292
            2   N4y N     6.7664  -19.7926
            3   C8y C     7.4009  -20.2306
            4   C8x C     7.0526  -18.9650
            5   C8y C     8.1319  -19.6926
            6   N5x N     7.4802  -21.0719
            7   N5x N     7.9113  -18.9685
            8   C8y C     8.8768  -20.0202
            9   C8x C     8.2664  -21.4202
            10  N5x N     8.9733  -20.9030
            11  N1a N     9.5319  -19.5306
            12  C1y C     2.2319  -17.3788
            13  C1y C     1.9802  -16.6201
            14  C1y C     3.0422  -17.3788
            15  O2b O     1.6629  -18.4167
            16  O2x O     2.6216  -16.1512
            17  C1b C     1.5940  -15.8098
            18  C1y C     3.2767  -16.6305
            19  O1a O     3.5181  -18.0201
            20  P1b P     1.6629  -19.2201
            21  O2b O     0.7974  -15.8098
            22  R   R     4.0422  -16.3891
            23  O2b O     3.2595  -19.2270
            24  O1c O     1.6629  -20.0133
            25  O1c O     0.8698  -19.2201
            26  P1b P    -0.5302  -15.8098
            27  C1b C     4.1560  -19.2270
            28  O2b O    -0.5302  -15.0133
            29  O1c O    -0.5302  -16.6098
            30  O1c O    -1.3267  -15.8098
            31  C1y C     4.7009  -20.0270
            32  C1y C    -0.5302  -14.2167
            33  C1y C     4.9491  -20.7857
            34  O2x O     5.3422  -19.5615
            35  C1y C    -0.7784  -13.4546
            36  C1y C     0.2836  -14.2167
            37  C1y C     5.7664  -20.7857
            38  O1a O     4.5051  -21.4810
            39  C1y C     5.9940  -20.0374
            40  O2x O    -0.1371  -12.9943
            41  C1b C    -1.1578  -12.6943
            42  C1y C     0.5181  -13.4650
            43  O1a O     0.7595  -14.8581
            44  O1a O    -1.9509  -12.6943
            45  R   R     1.2836  -13.2270
BOND        49
            1     5   7 1
            2     9  10 1
            3     2   3 1
            4     2   4 1
            5     3   5 2
            6     3   6 1
            7     4   7 2
            8     5   8 1
            9     6   9 2
            10    8  10 2
            11    8  11 1
            12   12  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   17  21 1
            21   18  22 1 #Up
            22   20  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 1
            29   26  30 2
            30   31  27 1 #Up
            31   32  28 1 #Down
            32   31  33 1
            33   31  34 1
            34   32  35 1
            35   32  36 1
            36   33  37 1
            37   33  38 1 #Down
            38   34  39 1
            39   35  40 1
            40   35  41 1 #Up
            41   36  42 1
            42   36  43 1 #Down
            43   37   1 1 #Down
            44   39   2 1 #Up
            45   41  44 1
            46   42  45 1 #Up
            47   16  18 1
            48   37  39 1
            49   40  42 1
BRACKET     1     0.1200  -16.2500    0.1200  -15.3700
            1     2.4200  -18.7400    2.4200  -19.6300
            1  n
  ORIGINAL  1   12  13  14  15  16  17  18  19  20  21  22  24  25
  REPEAT    1
///
ENTRY       C01653                      Compound
NAME        tRNA(Val)
FORMULA     C15H21N5O10PR(C5H8O6PR)n
REACTION    R03665
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.9
DBLINKS     PubChem: 4802
            ChEBI: 29183
ATOM        45
            1   N4y N     4.3872  -19.4176
            2   C8y C     5.0217  -19.8556
            3   C8x C     4.6734  -18.5900
            4   C8y C     5.7527  -19.3176
            5   N5x N     5.1010  -20.6969
            6   N5x N     5.5321  -18.5935
            7   C8y C     6.4976  -19.6452
            8   C8x C     5.8872  -21.0452
            9   N5x N     6.5941  -20.5280
            10  N1a N     7.1527  -19.1556
            11  C1y C    -0.1473  -17.0038
            12  C1y C    -0.3990  -16.2451
            13  C1y C     0.6630  -17.0038
            14  O2b O    -0.7163  -18.0417
            15  O2x O     0.2424  -15.7762
            16  C1b C    -0.7852  -15.4348
            17  C1y C     0.8975  -16.2555
            18  O1a O     1.1389  -17.6451
            19  P1b P    -0.7163  -18.8451
            20  O2b O    -1.5818  -15.4348
            21  R   R     1.6630  -16.0141
            22  O2b O     0.8803  -18.8520
            23  O1c O    -0.7163  -19.6383
            24  O1c O    -1.5094  -18.8451
            25  P1b P    -2.9094  -15.4348
            26  C1b C     1.7768  -18.8520
            27  O2b O    -2.9094  -14.6383
            28  O1c O    -2.9094  -16.2348
            29  O1c O    -3.7059  -15.4348
            30  C1y C     2.3217  -19.6520
            31  C1y C    -2.9094  -13.8417
            32  C1y C     2.5699  -20.4107
            33  O2x O     2.9630  -19.1865
            34  C1y C    -3.1576  -13.0796
            35  C1y C    -2.0956  -13.8417
            36  C1y C     3.3872  -20.4107
            37  O1a O     2.1259  -21.1060
            38  C1y C     3.6148  -19.6624
            39  O2x O    -2.5163  -12.6193
            40  C1b C    -3.5370  -12.3193
            41  C1y C    -1.8611  -13.0900
            42  O1a O    -1.6197  -14.4831
            43  O1a O     3.8596  -21.0520
            44  O1a O    -4.3301  -12.3193
            45  R   R    -1.0956  -12.8520
BOND        49
            1     8   9 1
            2     1   2 1
            3     1   3 1
            4     2   4 2
            5     2   5 1
            6     3   6 2
            7     4   7 1
            8     5   8 2
            9     7   9 2
            10    7  10 1
            11    4   6 1
            12   11  12 1
            13   11  13 1
            14   11  14 1 #Down
            15   12  15 1
            16   12  16 1 #Up
            17   13  17 1
            18   13  18 1 #Down
            19   14  19 1
            20   16  20 1
            21   17  21 1 #Up
            22   19  22 1
            23   19  23 1
            24   19  24 2
            25   20  25 1
            26   22  26 1
            27   25  27 1
            28   25  28 1
            29   25  29 2
            30   30  26 1 #Up
            31   31  27 1 #Down
            32   30  32 1
            33   30  33 1
            34   31  34 1
            35   31  35 1
            36   32  36 1
            37   32  37 1 #Down
            38   33  38 1
            39   34  39 1
            40   34  40 1 #Up
            41   35  41 1
            42   35  42 1 #Down
            43   36  43 1 #Down
            44   38   1 1 #Up
            45   40  44 1
            46   41  45 1 #Up
            47   15  17 1
            48   36  38 1
            49   39  41 1
BRACKET     1    -2.2600  -15.8700   -2.2600  -15.0000
            1     0.0400  -18.3700    0.0400  -19.2500
            1  n
  ORIGINAL  1   11  12  13  14  15  16  17  18  19  20  21  23  24
  REPEAT    1
///
ENTRY       C01654                      Compound
NAME        1,6-Mannan
FORMULA     (C6H10O5)n
DBLINKS     PubChem: 4803
ATOM        13
            1   C1y C    -0.2690    0.2448
            2   C1y C    -0.2690   -0.5690
            3   O2x O     0.4310    0.6552
            4   C1b C    -0.9690    0.6552
            5   C1y C     0.4310   -0.9862
            6   O1a O    -0.9759   -0.9724
            7   C1x C     1.1448    0.2448
            8   O1a O    -1.7448    0.1310
            9   C1y C     1.1448   -0.5690
            10  O1a O     0.4310   -1.8000
            11  Z   *     2.9483    0.9897
            12  Z   *    -3.0793    0.7793
            13  O1a O     1.8517   -0.9759
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    8  12 1
            12    9  13 1 #Up
            13    7   9 1
BRACKET     1    -2.4793    0.0000   -2.4793    0.9000
            1     1.9310    1.0793    1.9310    0.1793
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  13
  REPEAT    1
///
ENTRY       C01655                      Compound
NAME        2-AminoAMP
FORMULA     C10H15N6O6P
MASS        346.0791
DBLINKS     PubChem: 4804
            NIKKAJI: J2.733.966B
ATOM        23
            1   N4y N    25.7484  -15.8845
            2   C8y C    24.4441  -15.4706
            3   C1y C    24.9772  -17.9037
            4   C8x C    26.5511  -14.7871
            5   C8y C    24.4441  -14.0909
            6   N5x N    23.2464  -16.1666
            7   O2x O    23.8673  -17.1073
            8   C1y C    24.5571  -19.2079
            9   N5x N    25.7548  -13.6646
            10  C8y C    23.2464  -13.4075
            11  C8x C    22.0675  -15.4706
            12  C1y C    22.7698  -17.9037
            13  C1y C    23.1837  -19.2079
            14  N1a N    25.3598  -20.3116
            15  N5x N    22.0675  -14.0909
            16  N1a N    23.2401  -12.2567
            17  C1b C    21.4781  -17.4772
            18  O1a O    22.3810  -20.3054
            19  O2b O    20.4621  -18.3803
            20  P1b P    19.0951  -18.3803
            21  O1c O    17.7981  -18.3803
            22  O1c O    19.0951  -17.0131
            23  O1c O    19.0889  -19.7410
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    5   9 1
            24   11  15 1
            25   12  13 1
///
ENTRY       C01656                      Compound
NAME        3-Oxo acid;
            3-Keto acid
FORMULA     C3H3O3R
REACTION    R01780
ENZYME      2.8.3.5
DBLINKS     PubChem: 4805
            ChEBI: 47881
ATOM        7
            1   C1b C    27.1600  -21.7312
            2   C6a C    28.3721  -21.0344
            3   C5a C    25.9479  -21.0344
            4   O6a O    29.5843  -21.7369
            5   O6a O    28.3662  -19.6348
            6   O5a O    25.9479  -19.6348
            7   R   R    24.7357  -21.7312
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 2
            6     3   7 1
///
ENTRY       C01657                      Compound
NAME        Ac-Tyr-OEt;
            N-Acetyl-L-tyrosine ethyl ester
FORMULA     C13H17NO4
MASS        251.1158
DBLINKS     CAS: 840-97-1
            PubChem: 4806
            ChEBI: 28828
            NIKKAJI: J144.114K
ATOM        18
            1   C1c C    22.6598  -15.2488
            2   C1b C    21.6061  -14.3412
            3   C7a C    23.9610  -14.7855
            4   N1b N    22.6660  -16.7471
            5   C8y C    20.4127  -15.0331
            6   O7a O    25.2182  -15.5280
            7   O6a O    23.9291  -13.5989
            8   C5a C    24.1006  -17.6929
            9   C8x C    20.4127  -16.4168
            10  C8x C    19.2193  -14.3412
            11  C1b C    26.4814  -14.9694
            12  C1a C    24.1070  -19.2804
            13  O5a O    25.2940  -16.9947
            14  C8x C    19.2193  -17.1151
            15  C8x C    18.0259  -15.0331
            16  C1a C    27.4586  -15.7756
            17  C8y C    18.0259  -16.4106
            18  O1a O    16.9027  -17.0451
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   14  17 1
            17   17  18 1
            18   15  17 2
///
ENTRY       C01658                      Compound
NAME        Acid amide
FORMULA     CHNOR2
DBLINKS     PubChem: 4807
ATOM        5
            1   C5a C    -0.4621    0.0069
            2   N1b N     0.6276   -0.3724
            3   O5a O    -0.4621    0.6759
            4   R   R    -1.0414   -0.3276
            5   R   R     1.3414    0.0207
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
///
ENTRY       C01659                      Compound
NAME        Acrylamide;
            2-Propenamide
FORMULA     C3H5NO
MASS        71.0371
REACTION    R05379 R05551
PATHWAY     ko00643  Styrene degradation
ENZYME      3.5.1.4         4.2.1.84
DBLINKS     CAS: 79-06-1
            PubChem: 4808
            ChEBI: 28619
            3DMET: B00333
            NIKKAJI: J2.408B
ATOM        5
            1   C5a C     0.2586    0.0000
            2   C2b C    -0.3897    0.3759
            3   N1a N     0.2586   -0.7517
            4   O5a O     0.9103    0.3759
            5   C2a C    -1.0379    0.0000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
///
ENTRY       C01661                      Compound
NAME        Adriamycin;
            Doxorubicin
FORMULA     C27H29NO11
MASS        543.1741
REMARK      Same as: D03899
COMMENT     Source: Streptomyces peucetius [TAX:1950]
            Anthracycline
REACTION    R06690
PATHWAY     ko01057  Biosynthesis of type II polyketide products
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 23214-92-8
            PubChem: 4809
            ChEBI: 28748
            LIPIDMAPS: LMPK13050001
            PDB-CCD: DM2
            3DMET: B01475
            NIKKAJI: J3.792C
ATOM        39
            1   C8x C    23.4525  -12.6014
            2   C8x C    23.4525  -14.0018
            3   C8y C    24.6429  -14.7020
            4   C8y C    25.9033  -14.0018
            5   C8y C    25.9033  -12.6014
            6   C8x C    24.6429  -11.9012
            7   C5x C    27.0936  -14.7020
            8   C8y C    28.2840  -14.0018
            9   C8y C    28.2840  -12.6014
            10  C5x C    27.0936  -11.9012
            11  C8y C    29.5443  -14.7020
            12  C8y C    30.7347  -14.0018
            13  C8y C    30.7347  -12.6014
            14  C8y C    29.5443  -11.9012
            15  C1y C    31.9250  -14.7020
            16  C1x C    33.1854  -14.0018
            17  C1z C    33.1854  -12.6014
            18  C1x C    31.9250  -11.9012
            19  O2a O    24.6429  -16.1024
            20  C1a C    23.4525  -16.8026
            21  O5x O    27.0936  -16.1024
            22  O5x O    27.0936  -10.5008
            23  O1a O    29.5443  -10.5008
            24  O1a O    29.5443  -16.1024
            25  O2a O    31.9250  -16.1024
            26  C1y C    33.1154  -16.8026
            27  C5a C    34.3758  -11.9012
            28  C1b C    35.5661  -12.6014
            29  O1a O    36.7565  -11.9012
            30  O5a O    34.3758  -10.5008
            31  O1a O    34.3758  -13.3016
            32  C1x C    33.1154  -18.2030
            33  C1y C    34.3758  -18.9032
            34  C1y C    35.5661  -18.2030
            35  C1y C    35.5661  -16.8026
            36  O2x O    34.3758  -16.1024
            37  N1a N    34.3930  -20.3035
            38  C1a C    36.7818  -16.1073
            39  O1a O    36.7818  -18.8983
BOND        43
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Up
///
ENTRY       C01662                      Compound
NAME        Aldohexose
FORMULA     C6H12O6
MASS        180.0634
DBLINKS     PubChem: 4810
            NIKKAJI: J2.733.971I
ATOM        12
            1   C1c C    22.0983  -16.8717
            2   C1c C    22.0983  -15.4683
            3   C1c C    22.0983  -18.2684
            4   O1a O    23.4950  -16.8717
            5   C1c C    22.0983  -14.0716
            6   O1a O    20.6950  -15.4683
            7   C1b C    22.0983  -19.6718
            8   O1a O    23.4950  -18.2684
            9   C4a C    22.0983  -12.6682
            10  O1a O    23.4950  -14.0716
            11  O1a O    20.8816  -20.3733
            12  O4a O    23.3083  -11.9667
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 2
///
ENTRY       C01663                      Compound
NAME        Alkylamide
FORMULA     CH2NOR
DBLINKS     PubChem: 4811
ATOM        4
            1   C5a C    22.1200  -16.5200
            2   N1a N    23.3299  -17.2215
            3   O5a O    22.1200  -15.1871
            4   R   R    20.9101  -17.2215
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 1
///
ENTRY       C01664                      Compound
NAME        Alkylamine
FORMULA     NH2R
REACTION    R03983
ENZYME      2.3.2.13
DBLINKS     PubChem: 4812
ATOM        2
            1   N1a N    22.7427  -16.4897
            2   R   R    21.4973  -15.8503
BOND        1
            1     1   2 1
///
ENTRY       C01667                      Compound
NAME        Bacitracin
REMARK      Same as: D00128
COMMENT     Antibiotic polypeptide complex produced by Bacillus subtilis and
            licheniformis. Bacitracin A [CPD:C15482] is the major component in
            this complex.
            Source: Bacillus licheniformis [TAX:1402]
REACTION    R02460
PATHWAY     ko00472  D-Arginine and D-ornithine metabolism
            ko02010  ABC transporters
            ko02020  Two-component system
ENZYME      3.4.24.56 (I)
DBLINKS     CAS: 1405-87-4
            PubChem: 4814
            ChEBI: 28669
            NIKKAJI: J5.143H
///
ENTRY       C01670                      Compound
NAME        Bz-Arg-OEt
FORMULA     C15H22N4O3
MASS        306.1692
DBLINKS     PubChem: 4815
            NIKKAJI: J231.720F
ATOM        22
            1   C1c C    23.9271  -14.7172
            2   N1b N    23.9076  -16.2557
            3   C7a C    25.2135  -14.2632
            4   C1b C    22.7922  -13.9543
            5   C5a C    22.5141  -16.8547
            6   O7a O    26.3294  -15.0514
            7   O6a O    25.2135  -13.0477
            8   C1b C    21.4996  -14.4146
            9   C8y C    22.5393  -18.2923
            10  O5a O    21.3917  -16.0666
            11  C1b C    26.3294  -16.4764
            12  C1b C    20.6358  -13.3615
            13  C8x C    21.3414  -18.9606
            14  C8x C    23.7059  -18.9985
            15  C1a C    27.3256  -17.2140
            16  N1b N    18.9270  -13.7336
            17  C8x C    21.3036  -20.3289
            18  C8x C    23.6869  -20.3667
            19  C2c C    18.2587  -12.5294
            20  C8x C    22.4826  -21.0351
            21  N1a N    16.9347  -12.4915
            22  N2a N    18.9775  -11.3187
BOND        22
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 2
            22   18  20 2
///
ENTRY       C01672                      Compound
NAME        Cadaverine;
            1,5-Pentanediamine;
            1,5-Diaminopentane;
            Pentamethylenediamine
FORMULA     C5H14N2
MASS        102.1157
REACTION    R00462 R03666 R06740 R08359 R08418 R08419 R08421 R09048
PATHWAY     ko00310  Lysine degradation
            ko00480  Glutathione metabolism
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.4.3.21        2.5.1.16        4.1.1.18
DBLINKS     CAS: 462-94-2
            PubChem: 4816
            ChEBI: 18127
            KNApSAcK: C00001403
            PDB-CCD: N2P
            3DMET: B00334
            NIKKAJI: J5.771A
ATOM        7
            1   C1b C    22.1200  -15.8411
            2   C1b C    20.9104  -16.5424
            3   C1b C    23.3296  -16.5424
            4   C1b C    19.6946  -15.8411
            5   C1b C    24.5454  -15.8411
            6   N1a N    18.4850  -16.5424
            7   N1a N    25.7550  -16.5424
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
///
ENTRY       C01673                      Compound
NAME        Calcitriol;
            1-alpha-25-Dihydroxyvitamin D3
FORMULA     C27H44O3
MASS        416.329
REMARK      Same as: D00129
REACTION    R03610
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.14.13.13
DBLINKS     CAS: 32222-06-3
            PubChem: 4817
            ChEBI: 17823
            PDB-CCD: VDX
            3DMET: B01476
            NIKKAJI: J17.427K
ATOM        30
            1   C1x C    18.5200  -16.5451
            2   C1y C    18.5200  -17.9130
            3   C1x C    19.7074  -18.5969
            4   C2y C    20.8881  -17.9130
            5   C2y C    20.8881  -16.5451
            6   C1y C    19.7074  -15.8612
            7   C1x C    22.0826  -14.4589
            8   C1x C    22.0826  -15.8267
            9   C2y C    23.2700  -16.5106
            10  C1x C    23.2700  -13.7750
            11  C1z C    24.4505  -14.4589
            12  C1y C    24.4448  -15.8267
            13  C1x C    26.8138  -15.8368
            14  C1x C    26.8197  -14.4689
            15  C1y C    25.6382  -13.7801
            16  C1c C    25.6439  -12.4122
            17  C1b C    26.8217  -11.7302
            18  C1b C    28.0031  -12.4142
            19  C1b C    29.1844  -11.7370
            20  C1d C    30.3657  -12.4209
            21  C2b C    22.0904  -18.5652
            22  C1a C    24.4385  -13.0911
            23  C1a C    24.4603  -11.7265
            24  C2b C    23.2399  -17.8599
            25  O1a O    17.3358  -18.5974
            26  C2a C    20.8806  -15.1704
            27  C1a C    31.5993  -11.7107
            28  C1a C    30.3643  -13.8008
            29  O1a O    31.5732  -13.1181
            30  O1a O    19.7098  -14.4292
BOND        32
            1     2   3 1
            2    15  16 1
            3     3   4 1
            4    16  17 1
            5     7   8 1
            6    17  18 1
            7     8   9 1
            8    18  19 1
            9     9  12 1
            10   19  20 1
            11    9  24 2
            12   11  10 1
            13   24  21 1
            14   10   7 1
            15    4   5 1
            16   11  22 1 #Up
            17    5   6 1
            18   16  23 1 #Down
            19    6   1 1
            20    1   2 1
            21   11  12 1
            22   13  14 1
            23   21   4 2
            24   14  15 1
            25   15  11 1
            26    2  25 1 #Up
            27   12  13 1
            28    5  26 2
            29   20  27 1
            30   20  28 1
            31   20  29 1
            32    6  30 1 #Down
///
ENTRY       C01674                      Compound
NAME        Chitobiose;
            Diacetylchitobiose;
            N,N'-Diacetylchitobiose
FORMULA     C16H28N2O11
MASS        424.1693
REMARK      Same as: G10336
REACTION    R00022
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      3.2.1.52
DBLINKS     CAS: 35061-50-8
            PubChem: 4818
            ChEBI: 28681
            3DMET: B04807
            NIKKAJI: J392.525K
ATOM        29
            1   C1y C    -1.0379    0.0379
            2   C1y C    -1.0379   -0.7621
            3   O2a O    -0.3379    0.4414
            4   O2x O    -1.7345    0.4414
            5   C1y C    -1.7345   -1.1655
            6   N1b N    -0.4241   -1.3655
            7   C1y C     0.3517    0.8448
            8   C1y C    -2.4207    0.0379
            9   C1y C    -2.4207   -0.7621
            10  O1a O    -1.7310   -1.9621
            11  C5a C     0.3655   -1.8000
            12  C1y C     0.3517    1.6448
            13  C1y C     1.0379    0.4414
            14  C1b C    -3.1103    0.4414
            15  O1a O    -3.1103   -1.1655
            16  C1a C     1.1379   -1.4000
            17  O5a O     0.3690   -2.7759
            18  O2x O     1.0379    2.0483
            19  C1b C    -0.3379    2.0483
            20  C1y C     1.7345    0.8448
            21  O1a O     1.0414   -0.3552
            22  O1a O    -3.7207   -0.0828
            23  C1y C     1.7345    1.6448
            24  O1a O    -0.9483    1.5241
            25  N1b N     2.3483    0.2414
            26  O1a O     2.4310    2.0483
            27  C5a C     3.1379   -0.1931
            28  C1a C     3.9103    0.2069
            29  O5a O     3.1414   -1.1690
BOND        30
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   18  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   23  26 1 #Either
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8   9 1
            30   20  23 1
///
ENTRY       C01675                      Compound
NAME        Cilastatin
FORMULA     C16H26N2O5S
MASS        358.1562
REMARK      Same as: D07698
ENZYME      3.4.13.19 (I)
DBLINKS     CAS: 82009-34-5
            PubChem: 4819
            ChEBI: 3697
            PDB-CCD: CIL
            NIKKAJI: J32.849I
ATOM        24
            1   C1z C    23.4660  -15.5512
            2   C1a C    24.9013  -15.5512
            3   C1a C    24.1756  -14.3072
            4   C1y C    22.7556  -16.7981
            5   C1x C    22.0262  -15.5658
            6   C5a C    22.7610  -18.1517
            7   N1b N    21.5789  -18.8444
            8   O5a O    23.9492  -18.8444
            9   C2c C    21.5789  -20.2298
            10  C2b C    22.7610  -20.9093
            11  C6a C    20.3848  -20.9093
            12  C1b C    23.9492  -20.2298
            13  O6a O    19.1964  -20.2298
            14  O6a O    20.3848  -22.4828
            15  C1b C    25.1314  -20.9093
            16  C1b C    26.3254  -20.2298
            17  C1b C    27.5138  -20.9093
            18  S2a S    28.6827  -20.2298
            19  C1b C    29.8708  -20.9093
            20  C1c C    31.0724  -20.2298
            21  C6a C    32.2471  -20.9093
            22  N1a N    31.0724  -18.8444
            23  O6a O    32.2471  -22.4828
            24  O6a O    33.4355  -20.2298
BOND        24
            1     5   1 1
            2     1   2 1
            3     1   3 1
            4     4   1 1
            5     4   6 1 #Up
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1 #Down
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24    4   5 1
///
ENTRY       C01677                      Compound
NAME        Coformycin
FORMULA     C11H16N4O5
MASS        284.1121
REACTION    R03667
ENZYME      1.1.1.235
DBLINKS     CAS: 11033-22-0
            PubChem: 4820
            ChEBI: 16213
            NIKKAJI: J13.334E
ATOM        20
            1   N4y N    24.2953  -16.0569
            2   C8y C    22.9955  -15.6257
            3   C1y C    23.7818  -17.8767
            4   C8x C    25.1070  -14.9727
            5   C8y C    23.0145  -14.2562
            6   N2x N    21.9049  -16.4754
            7   O2x O    22.6721  -17.0713
            8   C1y C    23.3633  -19.1955
            9   N5x N    24.3270  -13.8503
            10  C1y C    21.9557  -13.3811
            11  C2x C    20.5670  -16.1457
            12  C1y C    21.5499  -17.8767
            13  C1y C    21.9746  -19.1955
            14  O1a O    24.1749  -20.3114
            15  C1x C    20.6114  -13.6538
            16  O1a O    22.4316  -11.9032
            17  N1x N    19.9965  -14.8966
            18  C1b C    20.2373  -17.4455
            19  O1a O    21.1630  -20.3114
            20  O1a O    19.2102  -18.3649
BOND        22
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 1 #Up
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20    5   9 1
            21   12  13 1
            22   15  17 1
///
ENTRY       C01678                      Compound
NAME        Cysteamine;
            2-Aminoethanethiol;
            beta-Aminoethanethiol;
            beta-Mercaptoethylamine;
            Mercaptamine;
            Thioethanolamine
FORMULA     C2H7NS
MASS        77.0299
REMARK      Same as: D03634
REACTION    R02467 R02973 R03668
PATHWAY     ko00430  Taurine and hypotaurine metabolism
            ko01100  Metabolic pathways
ENZYME      1.13.11.19      2.3.1.11        3.5.1.92
DBLINKS     CAS: 60-23-1
            PubChem: 4821
            ChEBI: 17141
            PDB-CCD: DHL
            3DMET: B00335
            NIKKAJI: J62.801H
ATOM        4
            1   C1b C    22.5848  -15.8890
            2   C1b C    21.3752  -15.1910
            3   N1a N    23.8004  -15.1910
            4   S1a S    20.1596  -15.8890
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1
///
ENTRY       C01679                      Compound
NAME        Cytochrome
ENZYME      1.7.99.4 (C)
DBLINKS     PubChem: 4822
            ChEBI: 4056
///
ENTRY       C01680                      Compound
NAME        D-Fuconate
FORMULA     C6H12O6
MASS        180.0634
REACTION    R03671
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      4.2.1.67
DBLINKS     PubChem: 4823
            ChEBI: 16824 35372
            3DMET: B01477
            NIKKAJI: J1.694.211A
ATOM        12
            1   C1c C    28.4200  -19.9324
            2   C1c C    29.6335  -20.6209
            3   C1c C    27.2065  -20.6268
            4   O1a O    28.4200  -18.5264
            5   C1c C    30.8472  -19.9208
            6   O1a O    29.6335  -22.0212
            7   C6a C    25.9928  -19.9383
            8   O1a O    27.2122  -22.0329
            9   C1a C    32.0607  -20.6151
            10  O1a O    30.8413  -18.5204
            11  O6a O    24.7851  -20.6326
            12  O6a O    25.9928  -18.5321
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    7  12 2
///
ENTRY       C01682                      Compound
NAME        Nopaline;
            D-Nopaline;
            N2-(D-1,3-Dicarboxypropyl)-L-arginine;
            N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid
FORMULA     C11H20N4O6
MASS        304.1383
REACTION    R00563
PATHWAY     ko00330  Arginine and proline metabolism
            ko02010  ABC transporters
ENZYME      1.5.1.19
DBLINKS     CAS: 22350-70-5
            PubChem: 4824
            ChEBI: 17249
            KNApSAcK: C00001548
            3DMET: B04808
            NIKKAJI: J15.868B
ATOM        21
            1   C1c C    31.1612  -30.3091
            2   C1b C    30.0452  -31.0635
            3   C6a C    32.4209  -30.7581
            4   C1b C    28.7733  -30.6084
            5   O6a O    33.5308  -29.9786
            6   O6a O    32.4209  -32.1621
            7   C6a C    27.9253  -31.6623
            8   O6a O    26.6033  -31.4315
            9   O6a O    28.3991  -33.0798
            10  C1c C    31.1426  -27.4035
            11  C1b C    30.0203  -26.6428
            12  C6a C    32.4145  -26.9545
            13  C1b C    28.7420  -27.1042
            14  O6a O    33.5182  -27.7339
            15  O6a O    32.4145  -25.6774
            16  C1b C    27.8878  -26.0566
            17  N1b N    25.8924  -26.0442
            18  C2c C    25.2254  -24.8531
            19  N1a N    23.9158  -24.8157
            20  N2a N    25.9423  -23.6562
            21  N1b N    31.1488  -28.9746
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     7   9 2
            9    10  11 1
            10   10  12 1
            11   11  13 1
            12   12  14 1
            13   12  15 2
            14   13  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   18  20 2
            19   10  21 1 #Up
            20    1  21 1 #Up
///
ENTRY       C01683                      Compound
NAME        D-Ornaline
FORMULA     C10H18N2O6
MASS        262.1165
DBLINKS     PubChem: 4825
            NIKKAJI: J2.733.979D
ATOM        18
            1   C1c C    23.3182  -15.2099
            2   N1b N    23.3116  -16.5352
            3   C1b C    22.1608  -14.4274
            4   C6a C    24.5540  -14.7443
            5   C1c C    23.3116  -18.0093
            6   C1b C    20.8483  -14.8994
            7   O6a O    25.7049  -15.5524
            8   O6a O    24.5540  -13.4308
            9   C1b C    22.1026  -18.8497
            10  C6a C    24.5789  -18.5200
            11  C6a C    19.9690  -13.8068
            12  C1b C    20.7707  -18.3648
            13  O6a O    25.7231  -17.7118
            14  O6a O    24.5789  -20.0436
            15  O6a O    18.5984  -14.0395
            16  O6a O    20.4540  -12.4815
            17  C1b C    19.8786  -19.4510
            18  N1a N    18.5791  -18.9790
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   17  18 1
///
ENTRY       C01684                      Compound
NAME        D-Rhamnose;
            6-Deoxy-D-mannose;
            D-Mannomethylose
FORMULA     C6H12O5
MASS        164.0685
REMARK
PATHWAY     ko02010  ABC transporters
DBLINKS     CAS: 634-74-2
            PubChem: 4826
            ChEBI: 28029
            3DMET: B01478
            NIKKAJI: J253.373A
ATOM        11
            1   C1y C    22.1137  -16.8955
            2   C1y C    20.9038  -16.1940
            3   C1y C    23.3362  -16.1940
            4   O1a O    22.1137  -18.2920
            5   C1y C    20.9038  -14.7977
            6   O1a O    19.7002  -16.8955
            7   C1y C    23.3362  -14.7977
            8   O1a O    24.5527  -16.8955
            9   O2x O    22.1137  -14.0961
            10  C1a C    19.7002  -14.0961
            11  O1a O    24.5527  -14.0961
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    7   9 1
///
ENTRY       C01685                      Compound
NAME        D-Ribonate;
            D-Ribonic acid
FORMULA     C5H10O6
MASS        166.0477
REACTION    R01079
ENZYME      1.1.1.115
DBLINKS     PubChem: 4827
            ChEBI: 17773
ATOM        11
            1   O6a O    28.3500  -16.8700
            2   C6a C    27.1376  -17.5700
            3   C1c C    25.9251  -16.8700
            4   C1c C    24.7127  -17.5700
            5   C1c C    23.5003  -16.8700
            6   C1b C    22.2878  -17.5700
            7   O1a O    21.0754  -16.8700
            8   O6a O    27.1376  -18.9700
            9   O1a O    25.9251  -15.4700
            10  O1a O    23.5003  -15.4700
            11  O1a O    24.7127  -18.9700
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     3   9 1 #Up
            9     5  10 1 #Up
            10    4  11 1 #Down
///
ENTRY       C01687                      Compound
NAME        Desmycosin;
            Tylosin B
REMARK
DBLINKS     CAS: 11032-98-7
            PubChem: 4828
            NIKKAJI: J409.194I
///
ENTRY       C01688                      Compound
NAME        Destomysin;
            Destomycin A
FORMULA     C20H37N3O13
MASS        527.2326
DBLINKS     PubChem: 4829
            KNApSAcK: C00018719
ATOM        36
            1   C1z C    -0.2448    0.5690
            2   O2x O    -0.8103    0.8690
            3   O2x O    -0.5448   -0.0034
            4   O2x O     0.1862    1.2034
            5   C1y C     0.7517    0.8345
            6   C1y C    -1.1103   -0.6034
            7   C1y C    -0.5586   -0.8414
            8   C1y C    -0.1379    2.4138
            9   C1y C     0.4034    2.0759
            10  O1a O     0.3241    0.2345
            11  C1y C    -0.7759   -1.2724
            12  C1y C     0.2897   -0.4517
            13  C1y C     0.8897    2.6897
            14  C1c C     0.1103    3.2310
            15  O1a O     1.0207    2.2448
            16  O2a O    -1.4276   -0.9000
            17  O2x O     0.1483   -0.8759
            18  C1y C     0.6931   -1.1552
            19  O1a O     0.7483    0.0276
            20  O1a O     1.8310    2.6966
            21  C1b C     0.8379    3.6517
            22  N1a N    -0.7241    2.8724
            23  C1y C    -0.8414   -1.9207
            24  C1b C     1.3379   -0.7759
            25  O1a O     1.0655    4.4586
            26  C1y C    -1.3966   -1.6828
            27  C1y C     0.0034   -1.5310
            28  O1a O     1.9828   -1.1517
            29  C1y C    -1.0586   -2.3517
            30  O1a O    -2.0759   -1.6862
            31  C1y C     0.4103   -2.2345
            32  O1a O     0.7241   -1.7241
            33  C1x C    -0.1379   -1.9552
            34  N1b N    -1.7862   -2.1552
            35  N1a N     1.4690   -1.9241
            36  C1a C    -1.5966   -2.8759
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   16  23 1
            23   18  24 1
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 1
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   31  35 1
            35   34  36 1
            36    6   7 1
            37    9  13 1
            38   17  18 1
            39   31  33 1
///
ENTRY       C01689                      Compound
NAME        Detergents
ENZYME      3.1.1.64 (E)
DBLINKS     PubChem: 4830
            ChEBI: 27780
///
ENTRY       C01690                      Compound
NAME        Diclofenac
FORMULA     C14H11Cl2NO2
MASS        295.0167
REMARK      Same as: D07816
ENZYME      1.14.99.1 (I)
DBLINKS     CAS: 15307-86-5
            PubChem: 4831
            ChEBI: 47381
            PDB-CCD: DIF
            NIKKAJI: J8.557J
ATOM        19
            1   C8x C    26.2972  -26.1573
            2   C8x C    26.2972  -27.5565
            3   C8x C    27.5089  -28.2561
            4   C8x C    28.7206  -27.5565
            5   C8y C    28.7206  -26.1573
            6   C8y C    27.5089  -25.4578
            7   C1b C    29.9510  -25.4468
            8   C6a C    31.1554  -26.1420
            9   O6a O    32.3370  -25.4597
            10  O6a O    31.1558  -27.5561
            11  N1b N    27.5089  -24.0588
            12  C8y C    26.2804  -23.3494
            13  C8y C    26.2807  -21.9600
            14  C8x C    25.0692  -21.2602
            15  C8x C    23.8573  -21.9595
            16  C8x C    23.8570  -23.3489
            17  C8y C    25.0686  -24.0487
            18  X   Cl   27.5049  -21.2534
            19  X   Cl   25.0686  -25.4575
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    6  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   13  18 1
            20   17  19 1
///
ENTRY       C01691                      Compound
NAME        Diflunisal
FORMULA     C13H8F2O3
MASS        250.0442
REMARK      Same as: D00130
ENZYME      1.14.99.1 (I)
DBLINKS     CAS: 22494-42-4
            PubChem: 4832
            ChEBI: 39669
            PDB-CCD: 1FL
            NIKKAJI: J3.155K
ATOM        18
            1   C8x C    19.1273  -17.5397
            2   C8y C    19.1273  -18.9391
            3   C8x C    20.3392  -19.6388
            4   C8y C    21.5511  -18.9391
            5   C8y C    21.5511  -17.5397
            6   C8x C    20.3392  -16.8400
            7   C8y C    22.7645  -16.8392
            8   C8x C    23.9778  -17.5397
            9   C8x C    25.1897  -16.8400
            10  C8y C    25.1897  -15.4406
            11  C8y C    23.9764  -14.7401
            12  C8x C    22.7645  -15.4398
            13  C6a C    23.9764  -13.3437
            14  O6a O    25.1925  -12.6415
            15  O6a O    22.7682  -12.6460
            16  O1a O    26.4044  -14.7392
            17  X   F    17.9154  -19.6388
            18  X   F    22.7680  -19.6416
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   11  13 1
            15   13  14 1
            16   13  15 2
            17   10  16 1
            18    2  17 1
            19    4  18 1
///
ENTRY       C01692                      Compound
NAME        Disulfiram;
            Tetraethylthiuram disulfide
FORMULA     C10H20N2S4
MASS        296.0509
REMARK      Same as: D00131
ENZYME      1.17.3.2 (I)
DBLINKS     CAS: 97-77-8
            PubChem: 4833
            ChEBI: 4659
            NIKKAJI: J3.980B
ATOM        16
            1   N1c N    18.9962  -16.1700
            2   C2c C    20.2135  -16.8721
            3   C1b C    17.7852  -16.8721
            4   C1b C    18.9962  -14.7723
            5   S3a S    21.4244  -16.1700
            6   S0  S    20.2135  -18.2762
            7   C1a C    16.5743  -16.1700
            8   C1a C    17.7852  -14.0703
            9   S3a S    22.8221  -16.1636
            10  C2c C    24.0265  -16.8656
            11  N1c N    25.2438  -16.1700
            12  S0  S    24.0200  -18.2633
            13  C1b C    26.4548  -16.8721
            14  C1b C    25.2438  -14.7659
            15  C1a C    27.6657  -16.1764
            16  C1a C    26.4611  -14.0703
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
///
ENTRY       C01693                      Compound
NAME        L-Dopachrome;
            2-L-Carboxy-2,3-dihydroindole-5,6-quinone
FORMULA     C9H7NO4
MASS        193.0375
REACTION    R03672 R03673 R03674
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      5.3.3.12
DBLINKS     PubChem: 4834
            ChEBI: 15772
            3DMET: B01479
            NIKKAJI: J260.087K
ATOM        14
            1   C2y C    23.9867  -18.3990
            2   C2y C    23.9810  -19.7977
            3   C1x C    25.3214  -17.9793
            4   C2x C    22.7805  -17.7055
            5   N1x N    25.3097  -20.2407
            6   C2x C    22.7805  -20.5087
            7   C1y C    26.1315  -19.1157
            8   C5x C    21.5625  -18.3990
            9   C5x C    21.5625  -19.8034
            10  C6a C    27.5302  -19.1217
            11  O5x O    20.3444  -17.7055
            12  O5x O    20.3444  -20.5087
            13  O6a O    28.2295  -20.3397
            14  O6a O    28.2412  -17.9153
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1 #Up
            10    8  11 2
            11    9  12 2
            12   10  13 1
            13   10  14 2
            14    5   7 1
            15    8   9 1
///
ENTRY       C01694                      Compound
NAME        Ergosterol;
            Provitamin D2
FORMULA     C28H44O
MASS        396.3392
REMARK
REACTION    R03675 R03677 R05641
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.71        4.2.1.62
DBLINKS     CAS: 57-87-4
            PubChem: 4835
            ChEBI: 16933
            LipidBank: SST0012 SST9075 VVD0358
            KNApSAcK: C00003652 C00023755
            PDB-CCD: ERG
            3DMET: B01480
            NIKKAJI: J209.317K
ATOM        29
            1   C1y C    22.1090  -17.6018
            2   C2y C    20.9277  -18.2860
            3   C1z C    22.1090  -16.2391
            4   C1x C    24.4659  -17.6018
            5   C1y C    19.7463  -17.6018
            6   C2x C    20.9160  -19.6487
            7   C1y C    23.2962  -15.5607
            8   C1x C    20.9277  -15.5607
            9   C1a C    22.1032  -14.8766
            10  C1x C    24.4659  -16.2391
            11  C1z C    18.5591  -18.2860
            12  C1x C    19.7463  -16.2391
            13  C2x C    19.7463  -20.3269
            14  C1c C    23.2962  -14.1982
            15  C2y C    18.5591  -19.6487
            16  C1x C    17.3720  -17.6018
            17  C1a C    18.5474  -16.9234
            18  C2b C    24.5010  -13.4964
            19  C1a C    22.0915  -13.4964
            20  C1x C    17.3720  -20.3269
            21  C1x C    16.1907  -18.2860
            22  C2b C    25.7056  -14.1982
            23  C1y C    16.1907  -19.6487
            24  C1c C    26.9162  -13.5021
            25  O1a O    15.0093  -20.3269
            26  C1c C    28.1209  -14.2039
            27  C1a C    26.9221  -12.1628
            28  C1a C    29.3257  -13.5021
            29  C1a C    28.1209  -15.7358
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   24  27 1 #Down
            27   26  28 1
            28   26  29 1
            29    7  10 1
            30    8  12 1
            31   13  15 2
            32   21  23 1
///
ENTRY       C01695                      Compound
NAME        Ferredoxin
ENZYME      1.14.19.2 (C)
DBLINKS     CAS: 9040-09-9
            PubChem: 4836
            ChEBI: 5017
            NIKKAJI: J254.796A
///
ENTRY       C01697                      Compound
NAME        Galactitol;
            Dulcitol;
            Dulcose
FORMULA     C6H14O6
MASS        182.079
REACTION    R01093 R01095 R02928 R05570
PATHWAY     ko00052  Galactose metabolism
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.1.1.16        1.1.1.21        2.7.1.69
DBLINKS     CAS: 608-66-2
            PubChem: 4837
            ChEBI: 16813
            KNApSAcK: C00001160
            3DMET: B04809
            NIKKAJI: J7.011D
ATOM        12
            1   C1c C    -0.1172   -0.5207
            2   C1c C    -0.1172    0.5172
            3   C1c C    -0.1172   -1.3241
            4   O1a O    -0.9241   -0.5172
            5   C1c C    -0.1138    1.3276
            6   O1a O    -0.9241    0.5207
            7   C1b C    -0.1207   -2.1310
            8   O1a O     0.6897   -1.3241
            9   C1b C    -0.1138    2.1310
            10  O1a O     0.6931    1.3241
            11  O1a O     0.5793   -2.5379
            12  O1a O     0.5862    2.5345
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
///
ENTRY       C01698                      Compound
NAME        Galactogen
FORMULA     C6H12O6(C12H20O10)n
REACTION    R03679
ENZYME      2.4.1.205
DBLINKS     PubChem: 4838
ATOM        34
            1   C1y C    29.8900  -27.0200
            2   C1y C    29.8900  -28.4200
            3   C1y C    31.1024  -29.1200
            4   C1y C    32.3149  -28.4200
            5   O2x O    32.3149  -27.0200
            6   C1y C    31.1024  -26.3200
            7   O1a O    33.5273  -29.1200
            8   O2a O    25.8776  -29.3300
            9   O1a O    28.6776  -26.3200
            10  C1b C    31.1024  -24.9200
            11  O1a O    31.1024  -30.5200
            12  O2a O    29.8900  -24.2200
            13  C1y C    29.8900  -22.8200
            14  O2x O    31.1024  -22.1200
            15  C1y C    31.1024  -20.7200
            16  C1y C    29.8900  -20.0200
            17  C1y C    28.6776  -20.7200
            18  C1y C    28.6776  -22.1200
            19  O1a O    27.4651  -20.0200
            20  O1a O    29.8900  -18.6200
            21  C1b C    32.3149  -20.0200
            22  O1a O    32.3149  -18.6200
            23  O1a O    27.4651  -22.8200
            24  C1y C    24.6652  -28.6300
            25  O2x O    24.6652  -27.2302
            26  C1y C    23.4527  -26.5302
            27  C1y C    22.2403  -27.2302
            28  C1y C    22.2403  -28.6300
            29  C1y C    23.4527  -29.3300
            30  C1b C    23.4527  -25.1302
            31  O1a O    21.0279  -26.5302
            32  O1a O    21.0279  -29.3300
            33  O1a O    23.4527  -30.7300
            34  O1a O    22.2403  -24.4302
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Up
            8     2   8 1 #Up
            9     1   9 1 #Up
            10    6  10 1 #Up
            11    3  11 1 #Down
            12   10  12 1
            13   13  12 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   17  19 1 #Up
            21   16  20 1 #Up
            22   15  21 1 #Up
            23   21  22 1
            24   18  23 1 #Down
            25   24   8 1 #Up
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  29 1
            32   26  30 1 #Up
            33   27  31 1 #Up
            34   28  32 1 #Up
            35   29  33 1 #Down
            36   30  34 1
BRACKET     1    27.8600  -29.6800   27.8600  -27.9300
            1    34.1600  -28.1400   34.1600  -29.8900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   9  10  11  12  13  14  15  16  17
            1   18  19  20  21  22  23
  REPEAT    1
///
ENTRY       C01699                      Compound
NAME        Gibberellin A3;
            Gibberellic acid;
            Gibberellin
FORMULA     C19H22O6
MASS        346.1416
REMARK
REACTION    R03680 R06347 R06618
PATHWAY     ko00904  Diterpenoid biosynthesis
ENZYME      1.14.11.-       2.4.1.176
DBLINKS     CAS: 77-06-5
            PubChem: 4839
            ChEBI: 28833
            LIPIDMAPS: LMPR0104170002
            KNApSAcK: C00000003
            PDB-CCD: GA3
            3DMET: B01481
            NIKKAJI: J8.602I
ATOM        25
            1   C1z C    27.6462  -15.4960
            2   C1y C    29.8414  -15.4960
            3   C1y C    27.6462  -16.7596
            4   O7x O    27.7162  -14.0283
            5   C2x C    26.5458  -14.8672
            6   C1z C    29.8414  -16.7596
            7   C1x C    30.9419  -14.8498
            8   C1y C    28.7410  -17.4001
            9   C1z C    26.5458  -17.4060
            10  C7x C    26.0803  -16.1245
            11  C2x C    25.4568  -15.4960
            12  C1x C    30.9478  -17.4001
            13  C1x C    29.8355  -18.4016
            14  C1x C    32.0423  -15.4845
            15  C6a C    28.7410  -19.0887
            16  C1y C    25.4568  -16.7596
            17  C1a C    26.5399  -18.6579
            18  O6a O    27.1460  -16.3989
            19  C1z C    32.0482  -16.7655
            20  C2y C    32.0423  -18.4016
            21  O6a O    27.6579  -19.7060
            22  O6a O    29.8298  -19.7060
            23  O1a O    24.3623  -17.3884
            24  O1a O    33.3059  -16.7596
            25  C2a C    32.9332  -19.2925
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16    9  17 1 #Up
            17   10  18 2
            18   12  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 2
            22   16  23 1 #Up
            23   19  24 1 #Down
            24   20  25 2
            25    6   8 1
            26    9  10 1 #Down
            27   11  16 1
            28   14  19 1
            29   19  20 1 #Up
///
ENTRY       C01700                      Compound
NAME        Globomycin
FORMULA     C32H57N5O9
MASS        655.4156
ENZYME      3.4.23.36 (I)
DBLINKS     CAS: 67076-74-8
            PubChem: 4840
            KNApSAcK: C00018183
            NIKKAJI: J152.174H
ATOM        46
            1   C1y C    -2.7379   -1.1310
            2   C5x C    -2.9931   -0.1414
            3   N1y N    -2.0828   -2.1793
            4   C1b C    -3.3862   -1.4069
            5   N1x N    -2.9655    1.0724
            6   O5x O    -3.6897   -0.2517
            7   C5x C    -0.9828   -2.9690
            8   C1a C    -2.6000   -2.6621
            9   C1c C    -4.0897   -1.3448
            10  C1y C    -2.6517    2.0069
            11  C1y C     0.2069   -3.2241
            12  O5x O    -1.2690   -3.6138
            13  C1a C    -4.4931   -1.9241
            14  C1a C    -4.3862   -0.7034
            15  C5x C    -2.0586    2.6862
            16  C1c C    -3.2621    2.3586
            17  C1y C     1.4793   -2.8862
            18  C1a C     0.2172   -3.9310
            19  N1x N    -1.1552    3.2828
            20  O5x O    -2.5241    3.2207
            21  C1b C    -3.8759    2.0035
            22  C1a C    -3.2655    3.0655
            23  O7x O     2.6103   -2.2897
            24  C1b C     1.6759   -3.5655
            25  C1y C    -0.1345    3.5621
            26  C1a C    -4.4862    2.3552
            27  C7x C     3.2552   -1.3862
            28  C1b C     2.3621   -3.7345
            29  C5x C     0.8862    3.5621
            30  C1b C    -0.2276    4.2621
            31  C1x C     3.5966   -0.3966
            32  O6a O     3.9034   -1.6655
            33  C1b C     2.5586   -4.4138
            34  N1x N     1.6448    3.1414
            35  O5x O     1.0621    4.2483
            36  O1a O     0.3310    4.6966
            37  N1x N     3.4276    0.6483
            38  C1b C     3.2448   -4.5828
            39  C1y C     2.5828    2.3759
            40  C5x C     3.1138    1.5828
            41  C1b C     3.4379   -5.2621
            42  C1c C     3.1034    2.8517
            43  O5x O     3.7483    1.8966
            44  C1a C     4.1241   -5.4310
            45  C1a C     2.9552    3.5448
            46  O1a O     3.7793    2.6379
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   11  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1
            24   19  25 1
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   25  30 1
            30   27  31 1
            31   27  32 2
            32   28  33 1
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   31  37 1
            37   33  38 1
            38   34  39 1
            39   37  40 1
            40   38  41 1
            41   39  42 1
            42   40  43 2
            43   41  44 1
            44   42  45 1
            45   42  46 1
            46   39  40 1
///
ENTRY       C01701                      Compound
NAME        (-)-Glyceollin I;
            Glyceollin
FORMULA     C20H18O5
MASS        338.1154
REMARK
REACTION    R07197
PATHWAY     ko00943  Isoflavonoid biosynthesis
ENZYME      1.14.13.85
DBLINKS     CAS: 57103-57-8
            PubChem: 4841
            ChEBI: 16470
            KNApSAcK: C00002530
            3DMET: B01482
            NIKKAJI: J193.292F
ATOM        25
            1   C1z C    45.1500  -12.8100
            2   C1y C    43.9600  -13.5100
            3   C8y C    46.2000  -13.7200
            4   C1x C    45.1500  -11.4100
            5   O1a O    46.2700  -11.9700
            6   C8y C    42.7700  -12.8100
            7   O2x O    44.2400  -14.8400
            8   C8y C    45.6400  -14.9800
            9   C8x C    47.5300  -13.5800
            10  O2x O    43.9600  -10.7100
            11  C8y C    42.7700  -11.4100
            12  C8x C    41.5800  -13.5100
            13  C8x C    46.4100  -16.1000
            14  C8x C    48.3700  -14.7000
            15  C8y C    41.5800  -10.7100
            16  C8x C    40.3900  -12.8100
            17  C8y C    47.8100  -15.9600
            18  C8y C    40.3900  -11.4100
            19  O1a O    48.5800  -17.1500
            20  C2x C    41.5800   -9.3100
            21  C2x C    40.3200   -8.6100
            22  C1z C    39.1300   -9.3100
            23  O2x O    39.1300  -10.7100
            24  C1a C    38.7800   -7.9800
            25  C1a C    37.8000   -9.6600
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    9  14 2
            14   11  15 1
            15   12  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19    7   8 1
            20   10  11 1
            21   14  17 1
            22   16  18 1
            23   15  20 1
            24   20  21 2
            25   21  22 1
            26   22  23 1
            27   18  23 1
            28   22  24 1
            29   22  25 1
///
ENTRY       C01702                      Compound
NAME        Glycogenin
FORMULA     C10H10N2O3R2
REACTION    R03681
ENZYME      2.4.1.186
DBLINKS     PubChem: 4842
ATOM        17
            1   C1c C    28.0700  -22.0500
            2   C1b C    26.8800  -22.7500
            3   C5a C    29.2600  -22.7500
            4   N1b N    28.0700  -20.7200
            5   C8y C    25.6900  -22.1200
            6   N1b N    31.0100  -22.1900
            7   O5a O    29.2600  -24.1500
            8   C5a C    29.2600  -20.0200
            9   C8x C    25.6900  -20.7200
            10  C8x C    24.5000  -22.8200
            11  R   R    32.2000  -22.8900
            12  O5a O    30.4500  -20.7200
            13  R   R    29.2600  -18.6200
            14  C8x C    24.5000  -20.0200
            15  C8x C    23.3100  -22.1200
            16  C8y C    23.3100  -20.7200
            17  O1a O    22.1200  -20.0200
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   14  16 1
            16   16  17 1
            17   15  16 2
///
ENTRY       C01705                      Compound
NAME        Glyphosate
FORMULA     C3H8NO5P
MASS        169.014
ENZYME      2.5.1.19 (I)
DBLINKS     CAS: 1071-83-6
            PubChem: 4843
            ChEBI: 27744
            PDB-CCD: GPF
            NIKKAJI: J3.359F
ATOM        10
            1   P1b P    24.4271  -16.2210
            2   C1b C    23.1842  -15.5772
            3   O1c O    24.4526  -17.6869
            4   O1c O    25.8165  -16.2655
            5   O1c O    24.4080  -14.7358
            6   N1b N    21.9796  -16.2720
            7   C1b C    20.7813  -15.5772
            8   C6a C    19.5830  -16.2720
            9   O6a O    18.3846  -15.5772
            10  O6a O    19.5830  -17.6550
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C01706                      Compound
NAME        Haloalkene
FORMULA     C2H2XR
DBLINKS     PubChem: 4844
            ChEBI: 5610
ATOM        4
            1   C2b C    22.7253  -16.5177
            2   C2b C    21.5147  -15.8223
            3   X   X    23.9426  -15.8223
            4   R   R    20.2974  -16.5177
BOND        3
            1     1   2 2
            2     1   3 1
            3     2   4 1
///
ENTRY       C01707                      Compound
NAME        Hemiacetal
FORMULA     CH2O2R2
DBLINKS     PubChem: 4845
ATOM        5
            1   C1c C    -0.3069    0.0241
            2   O2a O     0.3552    0.4069
            3   O1a O    -0.3069   -0.7379
            4   R   R    -0.9690    0.4069
            5   R   R     1.2276   -0.1000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
///
ENTRY       C01708                      Compound
NAME        Hemoglobin
REACTION    R03682 R03683 R03684
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.14.99.3
DBLINKS     CAS: 9008-02-0
            PubChem: 4846
            ChEBI: 5656
            NIKKAJI: J209.188G
///
ENTRY       C01709                      Compound
NAME        Hesperetin;
            3',5,7-Trihydroxy-4'-methoxyflavanone
FORMULA     C16H14O6
MASS        302.079
REMARK
REACTION    R08021 R08026
PATHWAY     ko00941  Flavonoid biosynthesis
ENZYME      2.4.1.185
DBLINKS     CAS: 520-33-2
            PubChem: 4847
            ChEBI: 28230
            KNApSAcK: C00000968
            3DMET: B01483
            NIKKAJI: J9.235E
ATOM        22
            1   C8y C    19.6649  -17.9416
            2   C8y C    19.6649  -16.5340
            3   C5x C    20.8934  -18.6454
            4   C8y C    18.4428  -18.6519
            5   O2x O    20.8869  -15.8173
            6   C8x C    18.4428  -15.8365
            7   C1x C    22.1220  -17.9481
            8   O5x O    20.8934  -20.1803
            9   C8x C    17.2398  -17.9416
            10  O1a O    18.4428  -20.1867
            11  C1y C    22.1155  -16.5275
            12  C8y C    17.2398  -16.5340
            13  C8y C    23.3185  -15.8237
            14  O1a O    16.0368  -15.8365
            15  C8x C    23.3120  -14.4416
            16  C8x C    24.5277  -16.5147
            17  C8y C    24.5086  -13.7313
            18  C8x C    25.7370  -15.8237
            19  C8y C    25.7179  -14.4225
            20  O1a O    24.4958  -12.4830
            21  O2a O    26.9209  -13.7185
            22  C1a C    28.3029  -13.7122
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12   11  13 1 #Down
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22    7  11 1
            23    9  12 1
            24   18  19 1
///
ENTRY       C01710                      Compound
NAME        Indan-1-ol
FORMULA     C9H10O
MASS        134.0732
REACTION    R03582 R03583
ENZYME      1.1.1.112
DBLINKS     PubChem: 4848
            ChEBI: 16697
            NIKKAJI: J113.866I
ATOM        10
            1   C8y C    22.2602  -15.9898
            2   C8y C    22.2602  -17.3957
            3   C1y C    23.5959  -15.5617
            4   C8x C    21.0397  -15.2934
            5   C8x C    21.0397  -18.1051
            6   C1x C    23.5896  -17.8240
            7   C1x C    24.4139  -16.6993
            8   O1a O    24.0305  -14.2389
            9   C8x C    19.8382  -15.9898
            10  C8x C    19.8382  -17.3957
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6   7 1
            11    9  10 1
///
ENTRY       C01711                      Compound
NAME        Inulobiose;
            1-O-beta-D-Fructo-furanosyl-D-fructose
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: G10528
REACTION    R03685
ENZYME      3.2.1.134
DBLINKS     CAS: 470-58-6
            PubChem: 4849
            ChEBI: 16751
            NIKKAJI: J12.029D
ATOM        23
            1   C1z C    28.4112  -23.0328
            2   O2x O    27.3271  -22.2498
            3   O2a O    29.7965  -21.7016
            4   C1y C    28.0137  -24.2614
            5   C1b C    29.6339  -23.8398
            6   C1y C    26.2670  -23.0087
            7   C1b C    29.3704  -18.8805
            8   C1y C    26.6826  -24.2614
            9   O1a O    28.7906  -25.3153
            10  O1a O    30.6337  -23.2134
            11  C1b C    25.0262  -22.6232
            12  C1z C    27.8686  -18.3324
            13  O1a O    25.9297  -25.3274
            14  O1a O    24.2372  -23.6591
            15  O2x O    26.7844  -17.5494
            16  C1y C    27.4710  -19.5672
            17  O1a O    28.8865  -17.3688
            18  C1y C    25.7243  -18.3144
            19  C1y C    26.1460  -19.5672
            20  O1a O    28.2479  -20.6152
            21  C1b C    24.4837  -17.9290
            22  O1a O    25.3932  -20.6272
            23  O1a O    23.7006  -18.9649
BOND        24
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1 #Up
            11   12   7 1 #Either
            12    8  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   18  21 1 #Up
            21   19  22 1 #Down
            22   21  23 1
            23    6   8 1
            24   18  19 1
///
ENTRY       C01712                      Compound
NAME        (9E)-Octadecenoic acid;
            9-Octadecenoic acid, (E)-;
            (E)-Oleic acid;
            D9-trans-Octadecenoic acid;
            9-trans-Octadecenoic acid;
            trans-D9-Octadecenoic acid;
            trans-9-Octadecenoic acid;
            trans-Elaidic acid;
            trans-Oleic acid;
            Elaidic acid;
            Acide elaidique;
            Elaidinsaure
FORMULA     C18H34O2
MASS        282.2559
REMARK
DBLINKS     CAS: 112-79-8
            PubChem: 4850
            ChEBI: 27997
            LIPIDMAPS: LMFA01030073
            LipidBank: DFA0112
            PDB-CCD: ELA
            3DMET: B01484
            NIKKAJI: J10.103F
ATOM        20
            1   C1b C    22.6262  -17.3580
            2   C1b C    23.8464  -18.0570
            3   C1b C    21.4183  -18.0570
            4   C2b C    25.0544  -17.3580
            5   C1b C    20.2041  -17.3580
            6   C2b C    26.2686  -18.0570
            7   C1b C    18.9962  -18.0570
            8   C1b C    27.4765  -17.3640
            9   C1b C    17.7760  -17.3580
            10  C1b C    28.6905  -18.0630
            11  C1b C    16.5620  -18.0570
            12  C1b C    29.9047  -17.3640
            13  C6a C    15.3538  -17.3580
            14  C1b C    31.1188  -18.0630
            15  O6a O    14.1399  -18.0630
            16  O6a O    15.3601  -15.9537
            17  C1b C    32.3328  -17.3640
            18  C1b C    33.5408  -18.0630
            19  C1b C    34.7610  -17.3640
            20  C1a C    35.9689  -18.0630
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C01714                      Compound
NAME        Apigenin-6-C-glucoside;
            Saponaretin;
            6-C-Glucosylapigenin;
            Apigenin 6-C-glucoside;
            Isovitexin
FORMULA     C21H20O10
MASS        432.1056
REMARK
REACTION    R03686 R06825 R08126
ENZYME      2.4.1.106
DBLINKS     CAS: 38953-85-4 29702-25-8
            PubChem: 4851
            ChEBI: 18330
            KNApSAcK: C00001059
            3DMET: B01485
            NIKKAJI: J16.502F
ATOM        31
            1   C8y C    26.9214  -16.9846
            2   C1y C    25.7932  -17.6735
            3   C8y C    28.1491  -17.6619
            4   C8y C    26.9451  -15.5434
            5   O2x O    24.5951  -16.9789
            6   C1y C    25.7932  -19.0568
            7   C8y C    29.3820  -16.9615
            8   O1a O    28.1491  -19.0627
            9   C8x C    28.1491  -14.8257
            10  O1a O    25.7296  -14.8777
            11  C1y C    23.3969  -17.6735
            12  C1y C    24.5951  -19.7514
            13  O1a O    26.9914  -19.7514
            14  C8y C    29.3820  -15.5434
            15  C8y C    30.6147  -17.6792
            16  C1y C    23.3969  -19.0568
            17  C1b C    22.1931  -16.9789
            18  O1a O    24.6010  -21.1347
            19  O2x O    30.6206  -14.8316
            20  C8x C    31.8535  -16.9731
            21  O5x O    30.6090  -19.0857
            22  O1a O    22.1931  -19.7514
            23  O1a O    20.9949  -17.6735
            24  C8y C    31.8592  -15.5377
            25  C8y C    33.0689  -14.8373
            26  C8x C    33.0689  -13.4365
            27  C8x C    34.2787  -15.5318
            28  C8x C    34.2844  -12.7303
            29  C8x C    35.4884  -14.8431
            30  C8y C    35.4884  -13.4424
            31  O1a O    36.7097  -12.7478
BOND        34
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Down
            13    7  14 1
            14    7  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1 #Up
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   16  22 1 #Down
            22   17  23 1
            23   19  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 2
            28   27  29 1
            29   28  30 1
            30   30  31 1
            31    9  14 2
            32   12  16 1
            33   20  24 2
            34   29  30 2
///
ENTRY       C01715                      Compound
NAME        Kallikrein;
            Kininogenase;
            Kininogenin
COMMENT     Kininogen catabolic enzyme
            plasma kallikrein [EC:3.4.21.34]
            tissue kallikrein [EC:3.4.21.35]
DBLINKS     CAS: 9001-01-8
            PubChem: 4852
            NIKKAJI: J247.644D
///
ENTRY       C01716                      Compound
NAME        Ketoprofen
FORMULA     C16H14O3
MASS        254.0943
REMARK      Same as: D00132
ENZYME      1.14.99.1 (I)
DBLINKS     CAS: 22071-15-4
            PubChem: 4853
            ChEBI: 6128
            NIKKAJI: J3.468A
ATOM        19
            1   C8x C    26.6700  -17.1500
            2   C8x C    26.6700  -18.5500
            3   C8x C    27.8600  -19.2500
            4   C8x C    29.1200  -18.5500
            5   C8y C    29.1200  -17.1500
            6   C8x C    27.8600  -16.4500
            7   C8x C    31.5000  -18.5500
            8   C8y C    31.5000  -17.1500
            9   C5a C    30.3100  -16.4500
            10  C8x C    32.7600  -19.2500
            11  C8x C    33.9500  -18.5500
            12  C8y C    33.9500  -17.1500
            13  C8x C    32.7600  -16.4500
            14  O5a O    30.3100  -15.0500
            15  C1c C    35.1400  -16.4500
            16  C6a C    36.3300  -17.1500
            17  C1a C    35.1400  -15.0500
            18  O6a O    37.5200  -16.4500
            19  O6a O    36.3300  -18.5500
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   12  15 1
            17   15  16 1
            18   15  17 1
            19   16  18 1
            20   16  19 2
///
ENTRY       C01717                      Compound
NAME        4-Hydroxy-2-quinolinecarboxylic acid;
            Kynurenic acid;
            Kynurenate
FORMULA     C10H7NO3
MASS        189.0426
REACTION    R03439 R03440 R03441 R03445 R03687
PATHWAY     ko00380  Tryptophan metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.99.18       1.14.99.2
DBLINKS     CAS: 492-27-3
            PubChem: 4854
            ChEBI: 18344
            KNApSAcK: C00026453 C00026494
            3DMET: B00336
            NIKKAJI: J6.059C
ATOM        14
            1   C8y C    -0.5621    0.3276
            2   C8y C    -0.5655   -0.5000
            3   N5x N     0.1586    0.7414
            4   C8x C    -1.2793    0.7448
            5   C8y C     0.1517   -0.9138
            6   C8x C    -1.2793   -0.9138
            7   C8y C     0.8759    0.3241
            8   C8x C    -2.0000    0.3276
            9   C8x C     0.8690   -0.5069
            10  O1a O     0.1483   -1.7414
            11  C8x C    -2.0000   -0.5000
            12  C6a C     1.5897    0.7310
            13  O6a O     2.3034    0.3172
            14  O6a O     1.5966    1.5552
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   12  13 1
            13   12  14 2
            14    7   9 1
            15    8  11 1
///
ENTRY       C01718                      Compound
NAME        Kynurenine
FORMULA     C10H12N2O3
MASS        208.0848
DBLINKS     PubChem: 4855
            ChEBI: 28683
            NIKKAJI: J5.688J
ATOM        15
            1   C8y C    21.4990  -17.5857
            2   C5a C    21.4990  -16.1940
            3   C8y C    20.2933  -18.2847
            4   C8x C    22.7239  -18.2847
            5   C1b C    22.7048  -15.4886
            6   O5a O    20.2870  -15.4949
            7   C8x C    20.2933  -19.6957
            8   N1a N    19.0813  -17.5857
            9   C8x C    22.7239  -19.6957
            10  C1c C    22.6983  -14.0969
            11  C8x C    21.4990  -20.4075
            12  C6a C    23.9040  -13.3977
            13  N1a N    21.4862  -13.4043
            14  O6a O    25.1097  -14.0905
            15  O6a O    23.8975  -12.0697
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15    9  11 1
///
ENTRY       C01719                      Compound
NAME        L-Fructose;
            L-arabino-Hexulose
FORMULA     C6H12O6
MASS        180.0634
REMARK
REACTION    R08536
ENZYME      1.1.1.15
DBLINKS     CAS: 7776-48-9
            PubChem: 4856
            ChEBI: 28120
            3DMET: B01486
            NIKKAJI: J363.054D
ATOM        12
            1   C1z C    23.5378  -14.7920
            2   C1y C    23.0897  -16.1628
            3   O2x O    22.3649  -13.9552
            4   C1y C    21.6532  -16.1628
            5   O1a O    23.9332  -17.2523
            6   C1y C    21.2183  -14.7920
            7   O1a O    20.8030  -17.3159
            8   C1b C    19.8543  -14.3439
            9   O1a O    18.7868  -15.2994
            10  C1b C    24.4077  -13.9288
            11  O1a O    25.7914  -14.3110
            12  O1a O    24.7067  -15.5127
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1 #Up
            7     6   8 1 #Down
            8     8   9 1
            9     4   6 1
            10   10  11 1
            11    1  10 1 #Either
            12    1  12 1
///
ENTRY       C01720                      Compound
NAME        L-Fuconate
FORMULA     C6H12O6
MASS        180.0634
REACTION    R03688
ENZYME      4.2.1.68
DBLINKS     CAS: 26372-13-4
            PubChem: 4857
            ChEBI: 17291 21291
            PDB-CCD: LFC
            NIKKAJI: J1.694.210C
ATOM        12
            1   C1c C    28.4200  -19.9500
            2   C1c C    29.6100  -20.6500
            3   C1c C    27.2300  -20.6500
            4   O1a O    28.4200  -18.5500
            5   C1c C    30.8700  -19.9500
            6   O1a O    29.6100  -22.0500
            7   C6a C    25.9700  -19.9500
            8   O1a O    27.2300  -22.0500
            9   C1a C    32.0600  -20.6500
            10  O1a O    30.8700  -18.5500
            11  O6a O    24.7800  -20.6500
            12  O6a O    25.9700  -18.5500
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 2
///
ENTRY       C01721                      Compound
NAME        L-Fuculose
FORMULA     C6H12O5
MASS        164.0685
REACTION    R03163 R03241
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      2.7.1.51        5.3.1.3         5.3.1.25
DBLINKS     PubChem: 4858
            ChEBI: 17617
            KNApSAcK: C00019650
            3DMET: B01487
            NIKKAJI: J37.412A
ATOM        11
            1   C1c C    22.1135  -16.8954
            2   C1c C    20.9036  -16.1939
            3   C5a C    23.3360  -16.1939
            4   O1a O    22.1135  -18.2919
            5   C1c C    20.9036  -14.7976
            6   O1a O    19.7001  -16.8954
            7   C1b C    23.3360  -14.7976
            8   O5a O    24.5525  -16.8954
            9   O1a O    22.1135  -14.0960
            10  C1a C    19.7001  -14.0960
            11  O1a O    24.5525  -14.0960
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
///
ENTRY       C01722                      Compound
NAME        L-Glucitol;
            L-Sorbitol;
            D-Gulitol
FORMULA     C6H14O6
MASS        182.079
REACTION    R08536
ENZYME      1.1.1.15
DBLINKS     CAS: 6706-59-8
            PubChem: 4859
            ChEBI: 28789
            NIKKAJI: J441.077G
ATOM        12
            1   C1c C     0.0172    0.4138
            2   C1c C     0.0207   -0.4138
            3   C1c C     0.0138    1.2414
            4   O1a O     0.8448    0.4172
            5   C1c C     0.0241   -1.2448
            6   O1a O    -0.8069   -0.4138
            7   C1b C     0.0103    2.0724
            8   O1a O    -0.8172    1.2379
            9   C1b C     0.0310   -2.0724
            10  O1a O    -0.8034   -1.2448
            11  O1a O     0.7207    2.4897
            12  O1a O     0.7448   -2.4828
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
///
ENTRY       C01723                      Compound
NAME        Lactenocin;
            Demycarosylmacrocin
DBLINKS     CAS: 11049-05-1
            PubChem: 4860
            NIKKAJI: J96.563D
///
ENTRY       C01724                      Compound
NAME        Lanosterol;
            4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol
FORMULA     C30H50O
MASS        426.3862
REMARK
REACTION    R03199 R03689 R05640
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.72        1.14.13.70      5.4.99.7
DBLINKS     CAS: 79-63-0
            PubChem: 4861
            ChEBI: 16521
            LipidBank: SST9081
            KNApSAcK: C00003657
            PDB-CCD: LAN
            3DMET: B01488
            NIKKAJI: J4.237D
ATOM        31
            1   C2y C    20.9122  -17.3186
            2   C1z C    22.0226  -16.6205
            3   C2y C    19.7445  -16.6586
            4   C1x C    20.9122  -18.6449
            5   C1z C    22.0418  -15.3260
            6   C1x C    24.3389  -16.6205
            7   C1a C    22.1242  -17.9534
            8   C1z C    18.6149  -17.3250
            9   C1x C    19.7380  -15.3387
            10  C1x C    19.8334  -19.3176
            11  C1y C    23.1968  -14.6469
            12  C1x C    20.8995  -14.6661
            13  C1a C    22.0229  -13.9616
            14  C1x C    24.3516  -15.3133
            15  C1y C    18.5895  -18.6006
            16  C1x C    17.4536  -16.6713
            17  C1a C    18.6470  -15.7962
            18  C1c C    23.1904  -13.2635
            19  C1z C    17.4663  -19.3303
            20  C1x C    16.2986  -17.3377
            21  C1b C    24.3770  -12.5655
            22  C1a C    22.0610  -12.5782
            23  C1y C    16.3113  -18.6703
            24  C1a C    16.3299  -20.5544
            25  C1a C    18.0120  -20.9622
            26  C1b C    25.5766  -13.2508
            27  O1a O    15.1182  -19.3684
            28  C2b C    26.7695  -12.5590
            29  C2c C    27.9690  -13.2444
            30  C1a C    29.1619  -12.5463
            31  C1a C    27.9753  -14.7615
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   11  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   19  24 1 #Up
            24   19  25 1 #Down
            25   21  26 1
            26   23  27 1 #Up
            27   26  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31    9  12 1
            32   10  15 1
            33   11  14 1
            34   20  23 1
///
ENTRY       C01725                      Compound
NAME        Levanbiose
FORMULA     C12H22O11
MASS        342.1162
DBLINKS     CAS: 17669-60-2
            PubChem: 4862
            NIKKAJI: J547.924J
ATOM        23
            1   C1z C    19.5277  -15.7894
            2   C1y C    19.1269  -17.0538
            3   O2x O    18.4238  -14.9876
            4   O2a O    21.0080  -14.8520
            5   C1b C    20.6810  -16.4555
            6   C1y C    17.7885  -17.0538
            7   O1a O    19.9225  -18.1332
            8   C1y C    17.3567  -15.7710
            9   C1b C    23.3147  -14.8520
            10  O1a O    21.8406  -15.7894
            11  O1a O    17.0053  -18.1456
            12  C1b C    16.0739  -15.3639
            13  C1y C    24.5914  -15.2591
            14  O1a O    15.0872  -16.2706
            15  C1y C    25.0230  -16.5358
            16  O2x O    25.6646  -14.4757
            17  C1y C    26.3677  -16.5358
            18  O1a O    24.2398  -17.6274
            19  C1z C    26.7623  -15.2775
            20  O1a O    27.1570  -17.6151
            21  C1b C    28.0513  -15.6168
            22  O1a O    27.7616  -14.2908
            23  O1a O    29.2048  -14.9384
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1 #Down
            11    8  12 1 #Up
            12   13   9 1 #Up
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   17  20 1 #Up
            20   19  21 1 #Down
            21   19  22 1 #Up
            22   21  23 1
            23    6   8 1
            24   17  19 1
///
ENTRY       C01726                      Compound
NAME        D-Lombricine
FORMULA     C6H15N4O6P
MASS        270.0729
REACTION    R02854 R03691
PATHWAY     ko00260  Glycine, serine and threonine metabolism
ENZYME      2.7.3.5
DBLINKS     PubChem: 4863
            ChEBI: 32969
            3DMET: B01489
            NIKKAJI: J2.733.996D
ATOM        17
            1   P1b P    20.3328  -17.1886
            2   O2b O    18.7484  -17.2111
            3   O2b O    21.6126  -17.1886
            4   O1c O    20.3328  -18.8124
            5   O1c O    20.3328  -15.7292
            6   C1b C    18.7484  -15.9820
            7   C1b C    23.0899  -18.0287
            8   C1c C    17.6884  -15.3731
            9   C1b C    24.2119  -17.4311
            10  C6a C    17.6884  -14.1440
            11  N1a N    16.1605  -16.0666
            12  N1b N    25.5176  -18.0996
            13  O6a O    18.7484  -13.5294
            14  O6a O    16.6228  -13.5294
            15  C2c C    26.9125  -17.1830
            16  N1a N    27.9703  -18.1123
            17  N2a N    26.9070  -15.9650
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 2
///
ENTRY       C01727                      Compound
NAME        Lumichrome;
            7,8-Dimethylalloxazine
FORMULA     C12H10N4O2
MASS        242.0804
COMMENT     Source: Halocynthia roretzi [TAX:7729]
REACTION    R01732
PATHWAY     ko00740  Riboflavin metabolism
ENZYME      3.5.99.1
DBLINKS     CAS: 1086-80-2
            PubChem: 4864
            ChEBI: 17781
            KNApSAcK: C00030694
            PDB-CCD: LUM
            3DMET: B00337
            NIKKAJI: J9.483H
ATOM        18
            1   C8y C    23.3260  -16.1647
            2   C8y C    23.3260  -14.7609
            3   N5x N    22.1089  -16.8602
            4   C8y C    24.5430  -16.8602
            5   N5x N    22.1089  -14.0588
            6   N4x N    24.5430  -14.0588
            7   C8y C    20.9110  -16.1647
            8   N4x N    25.7473  -16.1647
            9   O5x O    24.5430  -18.2640
            10  C8y C    20.9110  -14.7609
            11  C8y C    25.7473  -14.7609
            12  C8x C    19.6939  -16.8602
            13  C8x C    19.6939  -14.0588
            14  O5x O    26.9580  -14.0652
            15  C8y C    18.4766  -16.1647
            16  C8y C    18.4766  -14.7609
            17  C1a C    17.2661  -16.8665
            18  C1a C    17.2661  -14.0588
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 2
            15   13  16 2
            16   15  17 1
            17   16  18 1
            18    7  10 2
            19    8  11 1
            20   15  16 1
///
ENTRY       C01728                      Compound
NAME        Mannobiose
FORMULA     C12H22O11
MASS        342.1162
DBLINKS     PubChem: 4865
            ChEBI: 28085
            NIKKAJI: J15.292G
ATOM        23
            1   C1y C    20.8674  -14.4243
            2   O2x O    19.6439  -13.7224
            3   O2a O    22.0844  -13.7224
            4   C1y C    20.8674  -15.8217
            5   C1y C    18.4334  -14.4243
            6   C1b C    23.2951  -14.4243
            7   C1y C    19.6439  -16.5235
            8   O1a O    22.0844  -16.5172
            9   C1y C    18.4334  -15.8217
            10  C1b C    17.2356  -13.7224
            11  C1y C    24.4928  -15.1261
            12  O1a O    19.6568  -17.9273
            13  O1a O    17.2356  -16.5235
            14  O1a O    16.1602  -14.6303
            15  C1y C    24.4928  -16.5235
            16  O2x O    25.7098  -14.4243
            17  C1y C    25.7098  -17.2189
            18  O1a O    23.5751  -17.5689
            19  C1y C    26.9333  -15.1261
            20  C1y C    26.9333  -16.5235
            21  O1a O    25.7164  -18.6229
            22  O1a O    28.1440  -14.4243
            23  O1a O    28.1440  -17.2189
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1 #Up
            23    7   9 1
            24   19  20 1
///
ENTRY       C01729                      Compound
NAME        (+)-Medicarpin;
            3-Hydroxy-9-methoxypterocarpan
FORMULA     C16H14O4
MASS        270.0892
REMARK
DBLINKS     CAS: 33983-40-3
            PubChem: 4866
            ChEBI: 6714
            KNApSAcK: C00018987
            NIKKAJI: J93.174H
ATOM        20
            1   C1y C    40.7400  -28.0000
            2   C1y C    42.0000  -27.3000
            3   C8y C    39.5500  -27.3000
            4   O2x O    41.0200  -29.4000
            5   C8y C    43.0500  -28.2800
            6   C1x C    42.0000  -25.9000
            7   C8y C    39.5500  -25.9000
            8   C8x C    38.2900  -28.0000
            9   C8y C    42.4200  -29.5400
            10  C8x C    44.4500  -28.1400
            11  O2x O    40.7400  -25.2000
            12  C8x C    38.2900  -25.2000
            13  C8x C    37.1000  -27.3000
            14  C8x C    43.2600  -30.6600
            15  C8x C    45.2900  -29.2600
            16  C8y C    37.1000  -25.9000
            17  C8y C    44.6600  -30.5200
            18  O1a O    35.9100  -25.2000
            19  O2a O    45.4300  -31.4300
            20  C1a C    46.9000  -31.4300
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20    5   9 2
            21    7  11 1
            22   13  16 2
            23   15  17 1
///
ENTRY       C01731                      Compound
NAME        Mercury mercaptide
FORMULA     HgS2R2
DBLINKS     PubChem: 4867
ATOM        5
            1   S2a S    27.1985  -21.7023
            2   Z   Hg   28.3884  -21.1097
            3   R   R    25.8920  -21.0271
            4   S2a S    29.8108  -20.0597
            5   R   R    31.0233  -20.7597
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
///
ENTRY       C01732                      Compound
NAME        Mesaconate;
            2-Methylfumarate;
            Mesaconic acid;
            Methylfumaric acid
FORMULA     C5H6O4
MASS        130.0266
REACTION    R03693 R03694 R03695 R03696
PATHWAY     ko00660  C5-Branched dibasic acid metabolism
            ko01100  Metabolic pathways
ENZYME      4.2.1.34        4.3.1.2
DBLINKS     CAS: 498-24-8
            PubChem: 4868
            PDB-CCD: MEZ
            3DMET: B00338
            NIKKAJI: J6.107G
ATOM        9
            1   C2c C    22.1152  -15.4826
            2   C2b C    22.1152  -16.8865
            3   C6a C    23.3260  -14.7871
            4   C1a C    20.9044  -14.7871
            5   C6a C    20.9044  -17.5886
            6   O6a O    24.5369  -15.4889
            7   O6a O    23.3260  -13.5231
            8   O6a O    19.6938  -16.8802
            9   O6a O    20.9044  -19.1262
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C01733                      Compound
NAME        Methionine;
            2-Amino-4-(methylthio)butyric acid
FORMULA     C5H11NO2S
MASS        149.051
REMARK      Same as: D04983
DBLINKS     CAS: 59-51-8
            PubChem: 4869
            ChEBI: 16811
            NIKKAJI: J215.361K
ATOM        9
            1   C1c C    24.4601  -19.4130
            2   C6a C    23.2422  -18.7254
            3   C1b C    25.6720  -18.7254
            4   N1a N    24.4601  -20.8289
            5   O6a O    22.0360  -19.4306
            6   O6a O    23.2480  -17.3212
            7   C1b C    26.8899  -19.4130
            8   S2a S    28.0961  -18.7254
            9   C1a C    29.3198  -19.4130
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C01735                      Compound
NAME        Morphinone
FORMULA     C17H17NO3
MASS        283.1208
REMARK
REACTION    R03591 R03592 R03698
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.218
DBLINKS     PubChem: 4870
            ChEBI: 16315
            3DMET: B01490
            NIKKAJI: J2.323J
ATOM        21
            1   C1z C    -0.2828   -0.3276
            2   C8y C    -0.2828    0.4448
            3   C1y C     0.3828   -0.7172
            4   C1y C    -0.9552   -0.7069
            5   C1x C     0.3793    0.0655
            6   C8y C    -0.9552    0.8345
            7   C8y C     0.3828    0.8345
            8   C1y C     1.0552   -0.3310
            9   C2x C     0.3793   -1.4862
            10  O2x O    -1.7276    0.1172
            11  C5x C    -0.9621   -1.4759
            12  C1x C     1.7241    0.0586
            13  C8y C    -0.9552    1.6103
            14  C1x C     1.0586    0.4414
            15  C8x C     0.3828    1.6103
            16  N1y N     1.7310   -0.7207
            17  C2x C    -0.2966   -1.8690
            18  O5x O    -1.6310   -1.8655
            19  C8x C    -0.2828    2.0000
            20  O1a O    -1.6241    2.0000
            21  C1a C     2.4793   -0.5172
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1
///
ENTRY       C01736                      Compound
NAME        Nebularine;
            Purine riboside;
            N-D-Ribosylpurine
FORMULA     C10H12N4O4
MASS        252.0859
ENZYME      2.4.2.1         3.5.4.4 (I)
DBLINKS     CAS: 550-33-4
            PubChem: 4871
            ChEBI: 18255
            KNApSAcK: C00018685
            PDB-CCD: PUR
            NIKKAJI: J1.609H
ATOM        18
            1   N4y N    26.3900  -17.7100
            2   C1y C    24.9900  -18.2000
            3   C8y C    27.6500  -17.3600
            4   C8x C    25.6200  -16.6600
            5   O2x O    23.8700  -17.4300
            6   C1y C    24.5700  -19.4600
            7   C8y C    27.6500  -15.9600
            8   N5x N    28.8400  -17.9900
            9   N5x N    26.3900  -15.5400
            10  C1y C    22.8200  -18.2000
            11  C1y C    23.2400  -19.4600
            12  O1a O    25.4100  -20.5800
            13  C8x C    28.8400  -15.3300
            14  C8x C    29.9600  -17.3600
            15  C1b C    21.5600  -17.7800
            16  O1a O    22.4700  -20.5800
            17  N5x N    29.9600  -15.9600
            18  O1a O    21.2800  -16.5200
BOND        20
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   15  18 1
            18    7   9 1
            19   10  11 1
            20   14  17 1
///
ENTRY       C01737                      Compound
NAME        Neomycin B;
            Fradiomycin B;
            Streptothricin B;
            Framycetin
FORMULA     C23H46N6O13
MASS        614.3123
REMARK      Same as: D05140
COMMENT     Component of Neomycin [CPD:C00384]
            Source: Streptomyces Fradiae [TAX:1906]
REACTION    R08904
PATHWAY     ko00524  Butirosin and neomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 119-04-0
            PubChem: 4872
            ChEBI: 7508
            PDB-CCD: NMY
            3DMET: B04810
            NIKKAJI: J4.458J
ATOM        42
            1   C1y C    25.1300  -20.2300
            2   C1y C    25.1300  -21.6300
            3   C1y C    26.3900  -22.3300
            4   C1y C    27.5800  -21.6300
            5   C1y C    27.5800  -20.2300
            6   O2x O    26.3900  -19.5300
            7   O2a O    28.7700  -19.5300
            8   C1y C    31.0100  -18.4100
            9   C1y C    31.4300  -17.0800
            10  O2x O    30.3100  -16.3100
            11  C1y C    29.1900  -17.0800
            12  C1y C    29.6100  -18.4100
            13  O2a O    33.0400  -16.6600
            14  O1a O    33.4600  -19.3900
            15  C1y C    34.6500  -18.6900
            16  C1y C    35.8400  -19.3900
            17  C1x C    37.0300  -18.6900
            18  C1y C    37.0300  -17.3600
            19  C1y C    35.8400  -16.6600
            20  C1y C    34.6500  -17.3600
            21  N1a N    35.8400  -20.7900
            22  N1a N    38.2200  -16.6600
            23  O2a O    35.8400  -15.2600
            24  C1y C    37.0300  -14.5600
            25  O2x O    38.2200  -15.2600
            26  C1y C    39.3400  -14.5600
            27  C1y C    39.3400  -13.1600
            28  C1y C    38.2200  -12.4600
            29  C1y C    37.0300  -13.1600
            30  C1b C    40.6000  -15.1900
            31  N1a N    40.6000  -16.5900
            32  N1a N    35.7700  -12.4600
            33  O1a O    38.2200  -11.1300
            34  O1a O    40.6000  -12.3900
            35  C1b C    27.8600  -16.6600
            36  O1a O    31.8500  -19.5300
            37  O1a O    26.8100  -17.6400
            38  C1b C    24.0100  -19.5300
            39  O1a O    24.0100  -22.3300
            40  N1a N    28.7700  -22.3300
            41  O1a O    26.3900  -23.7300
            42  N1a N    22.7500  -20.2300
BOND        45
            1    25  26 1
            2    26  27 1
            3    27  28 1
            4    28  29 1
            5    29  24 1
            6    26  30 1 #Up
            7    15  14 1 #Down
            8    30  31 1
            9     5   7 1 #Down
            10   29  32 1 #Down
            11   28  33 1 #Up
            12    1   2 1
            13   27  34 1 #Down
            14    2   3 1
            15   11  35 1 #Up
            16   12   7 1 #Down
            17    3   4 1
            18    8  36 1 #Down
            19   15  16 1
            20   35  37 1
            21   16  17 1
            22    1  38 1 #Down
            23   17  18 1
            24    2  39 1 #Down
            25   18  19 1
            26    4  40 1 #Down
            27   19  20 1
            28    3  41 1 #Up
            29   20  15 1
            30    4   5 1
            31   16  21 1 #Up
            32    8   9 1
            33   18  22 1 #Up
            34    9  10 1
            35   19  23 1 #Down
            36   20  13 1 #Up
            37   10  11 1
            38   24  23 1 #Down
            39   11  12 1
            40   12   8 1
            41    5   6 1
            42    9  13 1 #Up
            43    6   1 1
            44   24  25 1
            45   38  42 1
///
ENTRY       C01739                      Compound
NAME        Nocardicin E
FORMULA     C19H17N3O7
MASS        399.1067
REACTION    R03072
ENZYME      2.5.1.38
DBLINKS     CAS: 63555-59-9
            PubChem: 4874
            NIKKAJI: J19.574J
ATOM        29
            1   C1y C    30.5316  -20.9409
            2   C5x C    30.5330  -22.3353
            3   N1y N    31.8532  -22.3265
            4   C1x C    31.9146  -20.9360
            5   O5x O    29.5519  -23.3291
            6   N1b N    29.8295  -19.7250
            7   C5a C    28.6237  -20.4364
            8   C2c C    27.4071  -19.7341
            9   C8y C    26.1906  -20.4364
            10  O5a O    28.6304  -21.8411
            11  N2b N    27.4071  -18.3297
            12  C1c C    33.0857  -23.0397
            13  C8y C    34.2988  -22.3393
            14  C8x C    35.5118  -23.0397
            15  C6a C    33.0851  -24.4401
            16  O6a O    31.8554  -25.1495
            17  O6a O    34.2815  -25.1318
            18  C8x C    36.7247  -22.3393
            19  C8y C    36.7247  -20.9387
            20  C8x C    35.5118  -20.2382
            21  C8x C    34.2988  -20.9387
            22  O1a O    37.9229  -20.2467
            23  C8x C    24.9776  -19.7361
            24  C8x C    23.7645  -20.4364
            25  C8y C    23.7645  -21.8371
            26  C8x C    24.9776  -22.5376
            27  C8x C    26.1906  -21.8371
            28  O1a O    22.5358  -22.5495
            29  O1b O    28.6400  -17.6175
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     2   5 2
            6     1   6 1 #Up
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    8  11 2
            12    3  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 1 #Down
            16   15  16 2
            17   15  17 1
            18   14  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   13  21 2
            23   19  22 1
            24    9  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29    9  27 1
            30   25  28 1
            31   11  29 1
///
ENTRY       C01740                      Compound
NAME        Octylamine;
            N-Octylamine;
            Monoctylamine
FORMULA     C8H19N
MASS        129.1518
DBLINKS     CAS: 111-86-4
            PubChem: 4875
            NIKKAJI: J5.115B
ATOM        9
            1   C1b C    22.1200  -16.5496
            2   C1b C    20.9072  -15.8530
            3   C1b C    23.3328  -15.8530
            4   C1b C    19.6881  -16.5496
            5   C1b C    24.5519  -16.5496
            6   C1b C    18.4753  -15.8530
            7   C1b C    25.7647  -15.8530
            8   C1a C    17.2625  -16.5496
            9   N1a N    26.9775  -16.5496
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
///
ENTRY       C01742                      Compound
NAME        Palatinose;
            6-O-alpha-D-Glucopyranosyl-D-fructofuranose
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: G01241
REACTION    R00810
ENZYME      5.4.99.11
DBLINKS     CAS: 13718-94-0 15132-06-6
            PubChem: 4876
            ChEBI: 18394
            NIKKAJI: J16.052K
ATOM        23
            1   C1y C    23.1214  -16.5199
            2   O2x O    24.2367  -15.7104
            3   C1y C    23.5421  -17.8456
            4   C1b C    21.8083  -16.0865
            5   C1z C    25.3650  -16.5199
            6   C1y C    24.9378  -17.8456
            7   O1a O    22.7262  -18.9611
            8   O2a O    21.5214  -14.7289
            9   C1b C    26.8117  -16.5262
            10  O1a O    26.3720  -15.3089
            11  O1a O    25.7537  -18.9674
            12  C1y C    20.3233  -15.4237
            13  O1a O    27.4937  -17.7308
            14  O2x O    19.1060  -14.7352
            15  C1y C    20.3233  -16.8259
            16  C1y C    17.9077  -15.4237
            17  C1y C    19.1060  -17.5397
            18  O1a O    21.5214  -17.5205
            19  C1y C    17.9077  -16.8259
            20  C1b C    16.7031  -14.7352
            21  O1a O    19.0995  -18.9228
            22  O1a O    16.7031  -17.5142
            23  O1a O    16.7031  -13.3457
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1 #Up
            11   12   8 1 #Down
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    5   6 1
            24   17  19 1
///
ENTRY       C01743                      Compound
NAME        Paromamine;
            Neomycin D
FORMULA     C12H25N3O7
MASS        323.1693
REACTION    R08895 R08896
PATHWAY     ko00524  Butirosin and neomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.3.-         3.5.1.-
DBLINKS     CAS: 534-47-4
            PubChem: 4877
            NIKKAJI: J92.781C
ATOM        22
            1   O1a O    23.6573  -21.6636
            2   C1y C    24.8684  -20.9644
            3   C1y C    26.1077  -21.6801
            4   C1x C    27.3188  -20.9810
            5   C1y C    27.3190  -19.5825
            6   C1y C    26.0797  -18.8669
            7   C1y C    24.8686  -19.5659
            8   N1a N    26.1075  -23.0727
            9   O1a O    23.6859  -18.8828
            10  N1a N    28.5534  -18.8698
            11  O2a O    26.0799  -17.4795
            12  C1y C    27.2975  -16.7767
            13  O2x O    28.4946  -17.4683
            14  C1y C    29.7058  -16.7694
            15  C1y C    29.7061  -15.3710
            16  C1y C    28.5090  -14.6794
            17  C1y C    27.2978  -15.3782
            18  C1b C    30.9352  -17.4796
            19  N1a N    26.0732  -14.6707
            20  O1a O    28.5093  -13.3042
            21  O1a O    30.8964  -14.6846
            22  O1a O    30.9346  -18.9063
BOND        23
            1     2   1 1 #Down
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     3   8 1 #Up
            9     7   9 1 #Up
            10    5  10 1 #Up
            11    6  11 1 #Down
            12   12  11 1 #Down
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   14  18 1 #Up
            20   17  19 1 #Down
            21   16  20 1 #Up
            22   15  21 1 #Down
            23   18  22 1
///
ENTRY       C01744                      Compound
NAME        Phloretate;
            Phloretic acid;
            3-(4-Hydroxyphenyl)propionic acid
FORMULA     C9H10O3
MASS        166.063
REACTION    R02901
ENZYME      3.7.1.4
DBLINKS     CAS: 501-97-3
            PubChem: 4878
            ChEBI: 32980
            KNApSAcK: C00029471
            PDB-CCD: HPP
            3DMET: B00339
            NIKKAJI: J1.565B
ATOM        12
            1   C8y C    21.5063  -16.1844
            2   C8x C    20.3012  -16.8831
            3   C8x C    22.7305  -16.8831
            4   C1b C    21.5063  -14.7934
            5   C8x C    20.3012  -18.2931
            6   C8x C    22.7305  -18.2931
            7   C1b C    22.7111  -14.0884
            8   C8y C    21.5063  -19.0045
            9   C6a C    22.7048  -12.6975
            10  O1a O    21.5063  -20.5354
            11  O6a O    23.9162  -11.9990
            12  O6a O    21.4935  -12.0053
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12    6   8 1
///
ENTRY       C01745                      Compound
NAME        Pinosylvin
FORMULA     C14H12O2
MASS        212.0837
REMARK
REACTION    R02505
PATHWAY     ko00945  Stilbenoid, diarylheptanoid and gingerol biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.3.1.146
DBLINKS     CAS: 102-61-4
            PubChem: 4879
            ChEBI: 36011
            KNApSAcK: C00002897
            3DMET: B00340
            NIKKAJI: J10.798K
ATOM        16
            1   C8y C    21.8400  -22.5400
            2   C8x C    21.8400  -23.9400
            3   C8y C    23.0524  -24.6400
            4   C8x C    24.2649  -23.9400
            5   C8y C    24.2649  -22.5400
            6   C8x C    23.0524  -21.8400
            7   C2b C    20.6276  -21.8400
            8   O1a O    25.4960  -21.8290
            9   O1a O    23.0524  -26.0398
            10  C2b C    19.4321  -22.5304
            11  C8y C    18.2447  -21.8449
            12  C8x C    18.2446  -20.4402
            13  C8x C    17.0321  -19.7403
            14  C8x C    15.8197  -20.4404
            15  C8x C    15.8199  -21.8451
            16  C8x C    17.0324  -22.5450
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     3   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   11  16 1
///
ENTRY       C01746                      Compound
NAME        Piperidine;
            Azacyclohexane;
            Hexahydropyridine
FORMULA     C5H11N
MASS        85.0891
REACTION    R03994 R09052
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
ENZYME      2.3.1.145
DBLINKS     CAS: 110-89-4
            PubChem: 4880
            ChEBI: 18049
            PDB-CCD: PIP
            3DMET: B00341
            NIKKAJI: J2.884C
ATOM        6
            1   C1x C    22.1137  -17.5802
            2   C1x C    20.9141  -16.8719
            3   C1x C    23.3324  -16.8719
            4   C1x C    20.9141  -15.4681
            5   C1x C    23.3324  -15.4681
            6   N1x N    22.1137  -14.7726
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 1
///
ENTRY       C01747                      Compound
NAME        Psychosine;
            Galactosylsphingosine;
            O-Galactosylsphingosine
FORMULA     C24H47NO7
MASS        461.3353
REMARK
REACTION    R01928 R03700
PATHWAY     ko00600  Sphingolipid metabolism
ENZYME      2.4.1.23        2.8.2.13
DBLINKS     CAS: 2238-90-6
            PubChem: 4881
            ChEBI: 16874
            LIPIDMAPS: LMSP07000001
            LipidBank: GSG1140
            3DMET: B01491
            NIKKAJI: J39.570F
ATOM        32
            1   C1y C    15.3324  -22.7895
            2   O2x O    14.1089  -22.0960
            3   C1y C    15.3324  -24.1999
            4   O2a O    16.5403  -22.0960
            5   C1y C    12.8933  -22.7895
            6   C1y C    14.1089  -24.8935
            7   O1a O    16.5403  -24.8935
            8   C1b C    17.7559  -21.3868
            9   C1y C    12.8933  -24.1999
            10  C1b C    11.6933  -22.0960
            11  O1a O    14.1089  -26.2885
            12  C1c C    18.9638  -22.0881
            13  O1a O    11.6933  -24.8935
            14  O1a O    10.6258  -22.9999
            15  C1c C    20.1794  -21.3868
            16  N1a N    18.9638  -23.4908
            17  C2b C    21.3952  -22.0881
            18  O1a O    20.1794  -19.9918
            19  C2b C    22.6031  -21.3868
            20  C1b C    23.8187  -22.0881
            21  C1b C    25.0266  -21.3868
            22  C1b C    26.2422  -22.0881
            23  C1b C    27.4501  -21.3868
            24  C1b C    28.6657  -22.0881
            25  C1b C    29.8812  -21.3868
            26  C1b C    31.0891  -22.0881
            27  C1b C    32.3050  -21.3868
            28  C1b C    33.5126  -22.0881
            29  C1b C    34.7284  -21.3868
            30  C1b C    35.9284  -22.0881
            31  C1b C    37.1519  -21.3868
            32  C1a C    38.3675  -22.0881
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   15  17 1
            17   15  18 1 #Down
            18   17  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    6   9 1
///
ENTRY       C01748                      Compound
NAME        Pyocyanine;
            Reduced pyocyanine
FORMULA     C13H12N2O
MASS        212.095
DBLINKS     CAS: 85-66-5
            PubChem: 4882
            NIKKAJI: J11.662I
ATOM        16
            1   C8y C    23.4039  -16.8713
            2   C8y C    23.4039  -15.4813
            3   N1y N    22.1847  -17.5724
            4   C8x C    24.6043  -17.5724
            5   N1x N    22.1974  -14.7738
            6   C8y C    24.6043  -14.7991
            7   C8y C    20.9717  -16.8775
            8   C1a C    22.1909  -18.9433
            9   C8x C    25.7982  -16.8713
            10  C8y C    20.9844  -15.4751
            11  C8x C    25.7982  -15.4813
            12  O1a O    24.5405  -13.5619
            13  C8x C    19.7399  -17.5724
            14  C8x C    19.7714  -14.7549
            15  C8x C    18.5206  -16.8649
            16  C8x C    18.5016  -15.3804
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13   10  14 1
            14   13  15 2
            15   14  16 2
            16    7  10 2
            17    9  11 1
            18   15  16 1
///
ENTRY       C01750                      Compound
NAME        Quercitrin;
            Quercetin 3-L-rhamnoside;
            Quercetin 3-O-alpha-L-rhamnopyranoside
FORMULA     C21H20O11
MASS        448.1006
REMARK
REACTION    R02436
ENZYME      3.2.1.66
DBLINKS     CAS: 522-12-3
            PubChem: 4883
            ChEBI: 17558
            KNApSAcK: C00005374
            3DMET: B01492
            NIKKAJI: J1.578D
ATOM        32
            1   C8y C    28.8129  -17.3374
            2   O2a O    27.6302  -18.0364
            3   C1y C    26.4115  -18.7356
            4   C1y C    26.4181  -20.1209
            5   O2x O    25.1931  -18.0364
            6   C1y C    25.1994  -20.8200
            7   O1a O    27.6302  -20.8200
            8   C1y C    23.9898  -18.7356
            9   C1y C    24.0386  -20.1531
            10  O1a O    25.1994  -22.2247
            11  C1a C    22.8007  -18.0429
            12  O1a O    22.7942  -20.8264
            13  C8y C    30.0849  -18.0551
            14  C8y C    31.3129  -17.3699
            15  C8y C    31.2866  -15.9640
            16  O2x O    30.1315  -15.2462
            17  C8y C    28.8567  -15.9314
            18  C8y C    32.5436  -18.0502
            19  C8x C    33.7712  -17.3245
            20  C8y C    33.7218  -15.9186
            21  C8x C    32.4911  -15.2383
            22  O5x O    30.1112  -19.4533
            23  O1a O    34.9013  -15.2080
            24  O1a O    32.5229  -19.4529
            25  C8y C    27.6571  -15.2293
            26  C8x C    27.6654  -13.8288
            27  C8y C    26.4517  -13.1186
            28  C8y C    25.2298  -13.8145
            29  C8x C    25.2215  -15.2149
            30  C8x C    26.4352  -15.9252
            31  O1a O    24.0119  -13.1016
            32  O1a O    26.4831  -11.7198
BOND        35
            1     1   2 1
            2     3   2 1 #Up
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1
            8     6   9 1
            9     6  10 1 #Down
            10    8  11 1 #Down
            11    9  12 1 #Up
            12    8   9 1
            13    1  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18    1  17 2
            19   14  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   15  21 2
            24   13  22 2
            25   20  23 1
            26   18  24 1
            27   17  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   28  31 1
            35   27  32 1
///
ENTRY       C01751                      Compound
NAME        Resorcinol;
            Resorcin;
            1,3-Benzenediol;
            1,3-Dihydroxybenzene;
            m-Hydroquinone
FORMULA     C6H6O2
MASS        110.0368
REMARK      Same as: D00133
REACTION    R05249 R05250
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
ENZYME      1.14.13.7
DBLINKS     CAS: 108-46-3
            PubChem: 4884
            ChEBI: 27810
            KNApSAcK: C00002671
            PDB-CCD: RCO
            3DMET: B00342
            NIKKAJI: J2.863K
ATOM        8
            1   C8x C    25.3451  -20.8189
            2   C8y C    25.3451  -22.2266
            3   C8y C    24.1229  -20.1213
            4   C8x C    24.1229  -22.9370
            5   O1a O    26.5481  -22.9177
            6   C8x C    22.9198  -20.8189
            7   O1a O    24.1164  -18.7329
            8   C8x C    22.9198  -22.2266
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     6   8 1
///
ENTRY       C01752                      Compound
NAME        Scopoletin
FORMULA     C10H8O4
MASS        192.0423
REMARK
REACTION    R03580 R03594
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
ENZYME      2.4.1.128
DBLINKS     CAS: 92-61-5
            PubChem: 4885
            ChEBI: 17488
            KNApSAcK: C00002499
            3DMET: B00343
            NIKKAJI: J4.658B
ATOM        14
            1   C8y C    22.4000  -17.6400
            2   C8y C    22.4000  -19.0400
            3   C8x C    23.5900  -19.7400
            4   C8y C    24.8500  -19.0400
            5   C8y C    24.8500  -17.6400
            6   C8x C    23.5900  -16.9400
            7   C8x C    21.2100  -16.9400
            8   C8x C    19.9500  -17.6400
            9   C8y C    19.9500  -19.0400
            10  O7x O    21.2100  -19.7400
            11  O2a O    26.0400  -16.9400
            12  C1a C    26.0400  -15.5400
            13  O1a O    26.0400  -19.7400
            14  O6a O    18.7434  -19.7500
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    2  10 1
            12    5  11 1
            13   11  12 1
            14    4  13 1
            15    9  14 2
///
ENTRY       C01753                      Compound
NAME        Sitosterol;
            beta-Sitosterol
FORMULA     C29H50O
MASS        414.3862
REMARK      Same as: D08518
REACTION    R07488 R07489
PATHWAY     ko00100  Steroid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.72
DBLINKS     CAS: 83-46-5
            PubChem: 4886
            ChEBI: 27693
            LipidBank: SST0017
            KNApSAcK: C00003672 C00023770
            3DMET: B01493
            NIKKAJI: J4.633G
ATOM        30
            1   C1y C    20.9142  -18.5964
            2   C1y C    22.1229  -17.8886
            3   C1y C    19.7118  -17.9011
            4   C1x C    20.9591  -20.0243
            5   C1z C    22.1229  -16.4921
            6   C1x C    24.6041  -17.9011
            7   C1z C    18.5155  -18.6025
            8   C1x C    19.7693  -16.5108
            9   C2x C    19.7180  -20.6694
            10  C1y C    23.3379  -15.7968
            11  C1x C    20.9080  -15.8032
            12  C1a C    22.1491  -15.1768
            13  C1x C    24.5404  -16.5046
            14  C2y C    18.5155  -19.9805
            15  C1x C    17.3193  -17.9200
            16  C1a C    18.5741  -17.3136
            17  C1c C    23.3443  -14.4316
            18  C1x C    17.3193  -20.6756
            19  C1x C    16.1418  -18.6025
            20  C1b C    24.5216  -13.7552
            21  C1a C    22.1668  -13.7488
            22  C1y C    16.1418  -19.9805
            23  C1b C    25.6990  -14.4441
            24  O1a O    14.9582  -20.6569
            25  C1c C    26.8827  -13.7677
            26  C1c C    28.0601  -14.4503
            27  C1b C    25.6990  -13.0788
            28  C1a C    29.2438  -13.7739
            29  C1a C    28.0539  -15.9557
            30  C1a C    25.7054  -11.7134
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 1
            22   20  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   25  26 1
            26   25  27 1 #Up
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30    8  11 1
            31    9  14 2
            32   10  13 1
            33   19  22 1
///
ENTRY       C01754                      Compound
NAME        Spiramycin
FORMULA     C43H73N2O14R
REMARK      Same as: D05908
COMMENT     Spiramycin I (R = -H)
            Spiramycin II (R = -COCH3) [CPD:C12891]
            Spiramycin III (R = -COCH2CH3)
DBLINKS     CAS: 8025-81-8
            PubChem: 4887
            LIPIDMAPS: LMPK04000005
            NIKKAJI: J203.517K
ATOM        60
            1   C1y C    24.3265  -27.0478
            2   C1y C    25.4421  -27.7004
            3   O2a O    23.2154  -27.7004
            4   C1y C    24.3265  -25.7661
            5   C1y C    26.5700  -27.0478
            6   N1c N    25.4421  -28.9890
            7   C1y C    22.1055  -28.3418
            8   O2x O    25.4421  -25.1247
            9   C1a C    23.2212  -25.1247
            10  C1y C    26.5700  -25.7661
            11  O1a O    27.6868  -27.7004
            12  C1a C    26.5586  -29.6292
            13  C1a C    24.3322  -29.6292
            14  C1x C    22.1055  -29.6234
            15  O2x O    20.9775  -27.7004
            16  O2a O    28.8199  -23.1440
            17  C1z C    20.9775  -30.2761
            18  C1y C    19.8618  -28.3418
            19  C1y C    25.3798  -19.4577
            20  C1y C    19.8618  -29.6234
            21  C1a C    20.1076  -31.5066
            22  O1a O    21.8826  -31.6670
            23  C1a C    18.7566  -27.7004
            24  C1y C    25.4442  -18.1352
            25  C1y C    24.2872  -20.1276
            26  O1a O    18.7566  -30.2761
            27  C1x C    24.2234  -17.4882
            28  C1b C    26.4783  -17.4824
            29  C1y C    24.3162  -21.5188
            30  O2a O    23.2582  -19.5618
            31  C1y C    24.2234  -16.1895
            32  C4a C    27.6007  -18.1182
            33  C1x C    23.0954  -22.1142
            34  C1y C    23.0896  -15.5481
            35  C1a C    25.3333  -15.5425
            36  O4a O    28.7106  -17.4654
            37  C7x C    21.9273  -21.4672
            38  C2x C    21.9797  -16.1895
            39  O2a O    23.0896  -14.2673
            40  O7x O    20.7607  -22.1086
            41  O6a O    21.9273  -20.1788
            42  C2x C    21.9797  -17.4882
            43  C1y C    19.6100  -21.4091
            44  C2x C    20.8403  -18.1352
            45  C1x C    19.5930  -20.0467
            46  C1a C    18.5228  -22.0743
            47  C2x C    20.8699  -19.4406
            48  C1a C    23.2478  -18.2794
            49  O2a O    25.4175  -22.1938
            50  R   R    25.4187  -23.4138
            51  C1y C    21.9804  -13.6269
            52  O2x O    21.9844  -12.3512
            53  C1y C    20.8751  -11.7107
            54  C1y C    19.7659  -12.3512
            55  C1x C    19.7659  -13.6320
            56  C1x C    20.8751  -14.2724
            57  C1a C    20.8751  -10.4299
            58  N1c N    18.6567  -11.7107
            59  C1a C    18.6567  -10.4299
            60  C1a C    17.5474  -12.3512
BOND        63
            1    19  25 1
            2    20  26 1 #Up
            3    24  27 1
            4    24  28 1 #Down
            5    25  29 1
            6    25  30 1 #Down
            7    27  31 1
            8    28  32 1
            9    29  33 1
            10   31  34 1
            11   31  35 1 #Down
            12   32  36 2
            13   33  37 1
            14   34  38 1
            15   34  39 1 #Down
            16   37  40 1
            17   37  41 2
            18   38  42 2
            19   40  43 1
            20   42  44 1
            21   43  45 1
            22   43  46 1 #Down
            23   44  47 2
            24    8  10 1
            25   18  20 1
            26   45  47 1
            27   30  48 1
            28    1   2 1
            29    1   3 1 #Down
            30    1   4 1
            31    2   5 1
            32    2   6 1 #Up
            33    7   3 1 #Up
            34    4   8 1
            35    4   9 1 #Up
            36    5  10 1
            37    5  11 1 #Down
            38    6  12 1
            39   29  49 1 #Down
            40    6  13 1
            41   49  50 1
            42    7  14 1
            43    7  15 1
            44   51  39 1 #Up
            45   10  16 1 #Up
            46   14  17 1
            47   15  18 1
            48   19  16 1 #Down
            49   17  20 1
            50   51  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 1
            54   55  56 1
            55   56  51 1
            56   17  21 1 #Down
            57   53  57 1 #Up
            58   17  22 1 #Up
            59   54  58 1 #Down
            60   18  23 1 #Down
            61   58  59 1
            62   19  24 1
            63   58  60 1
///
ENTRY       C01755                      Compound
NAME        Thiocyanate;
            Thiocyanic acid
FORMULA     CHNS
MASS        58.983
REACTION    R01931 R03106 R05780
ENZYME      2.8.1.1         2.8.1.2         3.5.5.8
DBLINKS     CAS: 463-56-9 302-04-5
            PubChem: 4888
            ChEBI: 29200
            PDB-CCD: SCN
            3DMET: B00344
            NIKKAJI: J402B
ATOM        3
            1   C3b C    31.0800  -21.4200
            2   N3a N    29.6800  -21.4200
            3   S1a S    32.4800  -21.4200
BOND        2
            1     1   2 3
            2     1   3 1
///
ENTRY       C01756                      Compound
NAME        Thiopurine
FORMULA     C5H4N4S
MASS        152.0157
COMMENT     generic compound in reaction hierarchy
REACTION    R03701
ENZYME      2.1.1.67
DBLINKS     PubChem: 4889
            PDB-CCD: PM6
            3DMET: B00345
            NIKKAJI: J2.298E
ATOM        10
            1   C8y C    23.7300  -16.9400
            2   C8y C    23.7300  -18.3400
            3   C8y C    24.9200  -16.2400
            4   N4x N    22.4000  -16.5200
            5   N5x N    24.9200  -19.0400
            6   N5x N    22.4000  -18.7600
            7   N5x N    26.1800  -16.9400
            8   S1a S    24.9200  -14.9100
            9   C8x C    21.5600  -17.6400
            10  C8x C    26.1800  -18.3400
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6   9 2
            11    7  10 1
///
ENTRY       C01757                      Compound
NAME        Triacetate
FORMULA     C6H8O4
MASS        144.0423
REACTION    R03702
ENZYME      3.1.1.38
DBLINKS     CAS: 2140-49-0
            PubChem: 4890
            ChEBI: 16558
            3DMET: B00346
            NIKKAJI: J2.734.005I
ATOM        10
            1   C2b C    21.5131  -16.2009
            2   C2c C    22.9735  -15.5078
            3   C2c C    20.1146  -15.5017
            4   C2b C    24.1554  -16.1515
            5   O1a O    22.9427  -14.1651
            6   C1a C    18.9451  -16.1700
            7   O1a O    20.1209  -14.1588
            8   C6a C    24.1741  -17.5005
            9   O6a O    25.3499  -18.1564
            10  O6a O    23.0170  -18.1873
BOND        9
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C01758                      Compound
NAME        Troponin I
DBLINKS     PubChem: 4891
///
ENTRY       C01759                      Compound
NAME        Ribostamycin;
            Vistamycin
FORMULA     C17H34N4O10
MASS        454.2275
REMARK      Same as: D08478
COMMENT     Source: Streptomyces ribosidificus [TAX:80859]
REACTION    R08899 R08900 R08909
PATHWAY     ko00524  Butirosin and neomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.3.2.-         2.4.1.-         3.1.3.-
DBLINKS     CAS: 25546-65-0
            PubChem: 4892
            ChEBI: 10003
            KNApSAcK: C00018782
            PDB-CCD: RIO
            NIKKAJI: J20.066B
ATOM        31
            1   C1y C    22.7048  -17.5566
            2   C1y C    22.7048  -18.9566
            3   C1y C    23.9200  -19.6565
            4   C1x C    25.1281  -18.9566
            5   C1y C    25.1281  -17.5566
            6   C1y C    23.9200  -16.8567
            7   O2a O    21.2128  -16.8560
            8   C1y C    19.1652  -18.6174
            9   C1y C    19.6009  -17.2867
            10  O2x O    18.4652  -16.4608
            11  C1y C    17.3297  -17.2867
            12  C1y C    17.7653  -18.6174
            13  C1b C    15.9977  -16.8560
            14  O1a O    14.9588  -17.7940
            15  O1a O    19.9866  -19.7508
            16  O1a O    16.9437  -19.7507
            17  O1a O    21.7728  -19.7270
            18  N1a N    23.9217  -21.0563
            19  N1a N    26.3410  -16.8575
            20  O2a O    23.9217  -15.4568
            21  C1y C    25.1349  -14.7584
            22  O2x O    26.3444  -15.4602
            23  C1y C    27.5576  -14.7618
            24  C1y C    27.5593  -13.3620
            25  C1y C    26.3480  -12.6605
            26  C1y C    25.1348  -13.3589
            27  C1b C    28.7690  -15.4633
            28  N1a N    28.7673  -16.8631
            29  O1a O    28.7725  -12.6636
            30  O1a O    26.3497  -11.2607
            31  N1a N    23.9227  -12.6583
BOND        33
            1     2  17 1 #Down
            2     1   2 1
            3     3  18 1 #Up
            4     2   3 1
            5     5  19 1 #Up
            6     3   4 1
            7     6  20 1 #Down
            8     4   5 1
            9    21  20 1 #Down
            10    8   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14   12   8 1
            15   21  22 1
            16   22  23 1
            17   23  24 1
            18   24  25 1
            19   25  26 1
            20   26  21 1
            21    5   6 1
            22   23  27 1 #Up
            23   11  13 1 #Up
            24   27  28 1
            25    6   1 1
            26   24  29 1 #Down
            27   13  14 1
            28   25  30 1 #Up
            29    9   7 1 #Up
            30   26  31 1 #Down
            31    8  15 1 #Down
            32    1   7 1 #Up
            33   12  16 1 #Down
///
ENTRY       C01760                      Compound
NAME        (6S,9R)-Vomifoliol;
            (6S,9R)-6-Hydroxy-3-oxo-alpha-ionol
FORMULA     C13H20O3
MASS        224.1412
REACTION    R04412
ENZYME      1.1.1.221
DBLINKS     CAS: 23526-45-6
            PubChem: 4893
            ChEBI: 49164
            KNApSAcK: C00029834
            NIKKAJI: J16.949H
ATOM        16
            1   C1z C    21.5256  -16.2073
            2   C1z C    20.3003  -15.5081
            3   C2y C    21.5256  -17.6186
            4   C2b C    22.7317  -15.5016
            5   O1a O    22.5854  -17.0401
            6   C1x C    19.0942  -16.2073
            7   C1a C    19.7247  -14.3708
            8   C1a C    20.9868  -14.3655
            9   C2x C    20.3003  -18.3308
            10  C1a C    22.5982  -18.3117
            11  C2b C    23.9442  -16.2010
            12  C5x C    19.0942  -17.6186
            13  C1c C    25.1503  -15.4953
            14  O5x O    17.9517  -18.3817
            15  C1a C    26.3628  -16.1945
            16  O1a O    25.1440  -14.3831
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 2
            9     3  10 1
            10    4  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1 #Down
            16    9  12 1
///
ENTRY       C01761                      Compound
NAME        Vomilenine
FORMULA     C21H22N2O3
MASS        350.163
REMARK
REACTION    R03703 R05877 R05878 R05882
PATHWAY     ko00901  Indole alkaloid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.5.1.32        1.14.13.75      2.4.1.219       3.2.1.125
DBLINKS     CAS: 6880-50-8
            PubChem: 4894
            ChEBI: 16408
            KNApSAcK: C00024322 C00024338
            3DMET: B01494
            NIKKAJI: J358.663D
ATOM        26
            1   C8x C    26.3900  -24.7800
            2   C8x C    26.3900  -26.1800
            3   C8x C    27.6024  -26.8800
            4   C8y C    28.8149  -26.1800
            5   C8y C    28.8149  -24.7800
            6   C8x C    27.6024  -24.0800
            7   N2x N    30.0273  -26.8800
            8   C2y C    31.2397  -26.1800
            9   C1z C    31.2397  -24.7800
            10  C1y C    32.4522  -26.8800
            11  N1y N    33.6646  -26.1800
            12  C1y C    33.6646  -24.7800
            13  C1x C    32.4522  -24.0800
            14  C1x C    32.4522  -28.2800
            15  C1y C    33.6646  -28.9800
            16  C2y C    34.8770  -28.2800
            17  C1y C    34.8770  -26.8800
            18  C2b C    36.0895  -28.9800
            19  C1a C    36.0895  -30.3800
            20  C1y C    34.8770  -24.0800
            21  C1y C    32.3471  -23.0901
            22  O7a O    32.3471  -21.6901
            23  C7a C    31.1347  -20.9901
            24  O6a O    29.9222  -21.6901
            25  C1a C    31.1347  -19.5901
            26  O1a O    36.0894  -26.1800
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9   5 1 #Down
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   11  17 1
            21   16  18 2
            22   18  19 1
            23   12  20 1 #Up
            24   15  20 1 #Up
            25   20  21 1
            26    9  21 1
            27   21  22 1 #Down
            28   22  23 1
            29   23  24 2
            30   23  25 1
            31   17  26 1 #Down
///
ENTRY       C01762                      Compound
NAME        Xanthosine
FORMULA     C10H12N4O6
MASS        284.0757
REMARK
REACTION    R02143 R02145 R02297 R02719 R07917
PATHWAY     ko00230  Purine metabolism
            ko00232  Caffeine metabolism
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.158       2.4.2.1         2.4.2.-         3.1.3.5
            3.2.2.1         3.5.4.15
DBLINKS     CAS: 146-80-5
            PubChem: 4895
            ChEBI: 18107
            KNApSAcK: C00007222
            3DMET: B01495
            NIKKAJI: J9.367J
ATOM        20
            1   C8y C    19.5636  -12.2457
            2   N4y N    20.8454  -12.6584
            3   C8y C    19.5636  -10.8896
            4   N4x N    18.3865  -12.9296
            5   C1y C    20.5066  -15.3271
            6   C8x C    21.6407  -11.5738
            7   N5x N    20.8517  -10.4767
            8   C8y C    18.3865  -10.2179
            9   C8y C    17.2278  -12.2457
            10  O2x O    19.4033  -14.5258
            11  C1y C    20.0997  -16.5843
            12  N4x N    17.2278  -10.8896
            13  O5x O    18.3802   -9.0212
            14  O5x O    16.0630  -12.9112
            15  C1y C    18.3309  -15.3087
            16  C1y C    18.7624  -16.5843
            17  O1a O    20.9010  -17.6629
            18  C1b C    17.0491  -14.9019
            19  O1a O    17.9797  -17.6752
            20  O1a O    16.0630  -15.8016
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   15  18 1 #Up
            18   16  19 1 #Down
            19   18  20 1
            20    6   7 2
            21    9  12 1
            22   15  16 1
///
ENTRY       C01764                      Compound
NAME        tRNA containing uridine at position 54;
            tRNA UpsiC
FORMULA     C9H13N2O9P(C5H8O6PR)n(C5H8O6PR)n
COMMENT     uridine (U) at position 54, pseudouridine (psi) at position 55 and
            cytidine (C) at position 56
REACTION    R00594 R03704
ENZYME      2.1.1.35        2.1.1.74
DBLINKS     PubChem: 4897
ATOM        47
            1   C1y C    18.3400  -23.3100
            2   C1y C    19.7400  -23.3100
            3   C1y C    20.1600  -21.9800
            4   C1y C    19.0400  -21.1400
            5   O2x O    17.9200  -21.9800
            6   O2b O    20.7200  -24.2900
            7   C1b C    17.1500  -24.0100
            8   R   R    18.3400  -19.9500
            9   O2b O    15.7500  -24.0100
            10  P1b P    14.3500  -24.0100
            11  O1c O    14.3500  -25.4100
            12  O1c O    14.3500  -22.6100
            13  O1c O    12.9500  -24.0100
            14  C1y C    27.6500  -23.5900
            15  C1y C    29.0500  -23.5900
            16  C1y C    29.4700  -22.2600
            17  C1y C    28.3500  -21.4200
            18  O2x O    27.2300  -22.2600
            19  O2b O    29.8200  -24.4300
            20  C1b C    26.4600  -24.2900
            21  O2b O    25.0600  -24.2900
            22  P1b P    23.6600  -24.2900
            23  O1c O    23.6600  -25.6900
            24  O1c O    23.6600  -22.8900
            25  C1y C    36.3300  -23.7300
            26  C1y C    37.7300  -23.7300
            27  C1y C    38.1500  -22.4000
            28  C1y C    37.0300  -21.5600
            29  O2x O    35.9100  -22.4000
            30  O1a O    38.7100  -24.7100
            31  C1b C    35.1400  -24.4300
            32  R   R    36.3300  -20.3700
            33  O2b O    33.7400  -24.4300
            34  P1b P    32.3400  -24.4300
            35  O1c O    32.3400  -25.8300
            36  O1c O    32.3400  -23.0300
            37  O1a O    21.1499  -20.9901
            38  O1a O    30.4599  -21.2701
            39  O1a O    39.1399  -21.4101
            40  C8x C    26.5300  -17.7800
            41  C8x C    26.5300  -19.1800
            42  N4y N    27.7424  -19.8800
            43  C8y C    28.9549  -19.1800
            44  N4x N    28.9549  -17.7800
            45  C8y C    27.7424  -17.0800
            46  O5x O    30.1673  -19.8800
            47  O5x O    27.7424  -15.6800
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39    3  37 1 #Down
            40   16  38 1 #Down
            41   27  39 1 #Down
            42   40  41 2
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   40  45 1
            48   43  46 2
            49   45  47 2
            50   17  42 1 #Up
BRACKET     1    14.0000  -26.6700   14.0000  -19.3200
            1    22.1200  -19.3200   22.1200  -26.6700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  38
  REPEAT    1
            2    31.9900  -27.0900   31.9900  -19.7400
            2    40.1100  -19.7400   40.1100  -27.0900
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  40
  REPEAT    2
///
ENTRY       C01765                      Compound
NAME        (+)-Borneol;
            d-Borneol;
            Borneocamphor;
            endo-2-Bornanol;
            Sumatra camphor;
            (1R,2S,4R)-(+)-Borneol
FORMULA     C10H18O
MASS        154.1358
REMARK
REACTION    R02944 R08529 R08532
ENZYME      1.1.1.198       2.3.1.69        3.1.7.3
DBLINKS     CAS: 464-43-7
            PubChem: 4898
            ChEBI: 15393
            LIPIDMAPS: LMPR0102120003
            KNApSAcK: C00011023
            3DMET: B04811
            NIKKAJI: J9.305J
ATOM        11
            1   C1z C    28.8864  -16.8606
            2   C1z C    29.5862  -15.8079
            3   C1y C    27.5719  -17.5605
            4   C1x C    30.4169  -17.1224
            5   C1a C    28.3479  -15.8230
            6   C1y C    29.5862  -18.0384
            7   C1a C    29.1481  -14.4659
            8   C1a C    30.3318  -14.5540
            9   C1x C    28.2717  -19.0000
            10  O1a O    26.3291  -18.4370
            11  C1x C    31.1625  -18.4765
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    6   9 1
            12    6  11 1
///
ENTRY       C01766                      Compound
NAME        (-)-Borneol;
            L-Borneol;
            (1S,2R,4S)-(-)-Borneol;
            Linderol
FORMULA     C10H18O
MASS        154.1358
REMARK
REACTION    R02945
ENZYME      1.1.1.227
DBLINKS     CAS: 464-45-9
            PubChem: 4899
            ChEBI: 15394
            LIPIDMAPS: LMPR0102120004
            KNApSAcK: C00011024
            3DMET: B04812
            NIKKAJI: J9.306H
ATOM        11
            1   C1z C    12.3413   -8.8939
            2   C1z C    11.9245   -8.2648
            3   C1y C    13.1246   -9.3107
            4   C1x C    11.4263   -9.0482
            5   C1a C    12.5803   -8.3151
            6   C1y C    11.9245   -9.5966
            7   C1a C    12.1828   -7.7129
            8   C1a C    11.4766   -7.9754
            9   C1x C    12.7078  -10.1719
            10  O1a O    13.5180   -9.7691
            11  C1x C    10.9826   -9.8591
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    6   9 1
            12    6  11 1
///
ENTRY       C01767                      Compound
NAME        (-)-Carvone;
            (4R)-Carvone
FORMULA     C10H14O
MASS        150.1045
REMARK
REACTION    R03114 R06373 R06374
PATHWAY     ko00902  Monoterpenoid biosynthesis
            ko00903  Limonene and pinene degradation
ENZYME      1.1.1.243       1.3.-.-
DBLINKS     CAS: 6485-40-1
            PubChem: 4900
            ChEBI: 15400
            LIPIDMAPS: LMPR0102090007
            KNApSAcK: C00000807
            3DMET: B01496
            NIKKAJI: J15.688D
ATOM        11
            1   C1y C    28.2688  -17.9881
            2   C1x C    29.4913  -17.2662
            3   C1x C    27.0579  -17.2662
            4   C2c C    28.2688  -19.3796
            5   C5x C    29.4913  -15.8633
            6   C2x C    27.0579  -15.8633
            7   C1a C    29.4680  -20.0782
            8   C2a C    27.0521  -20.0722
            9   C2y C    28.2688  -15.1647
            10  O5x O    30.6906  -15.1647
            11  C1a C    28.2688  -13.7734
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    9  11 1
            11    6   9 2
///
ENTRY       C01768                      Compound
NAME        (Alginate)n;
            (Alginate)n+1;
            Alginate;
            Alginic acid
FORMULA     (C6H8O6)n
REMARK      Same as: D02324 G00316 G02561 G07287 G07471 G08476 G10593
REACTION    R03129 R03706 R08693
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      2.4.1.33        4.2.2.3         4.2.2.11        5.1.3.-
DBLINKS     CAS: 9005-32-7
            PubChem: 4901
            ChEBI: 17548
            NIKKAJI: J209.118F
ATOM        14
            1   C1y C    26.2500  -20.9300
            2   C1y C    26.2500  -22.3300
            3   C1y C    27.4624  -23.0300
            4   C1y C    28.6749  -22.3300
            5   C1x C    28.6749  -20.9300
            6   O2x O    27.4624  -20.2300
            7   Z   *    33.0373  -19.8100
            8   C6a C    25.0376  -20.2300
            9   O1a O    27.4624  -24.4298
            10  O6a O    23.8421  -20.9204
            11  O6a O    25.0375  -18.8302
            12  O1a O    29.9060  -23.2510
            13  O1a O    25.0376  -23.0300
            14  Z   *    21.8176  -23.1000
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Up
            8     1   8 1 #Either
            9     3   9 1 #Up
            10    8  10 2
            11    8  11 1
            12    4  12 1 #Up
            13    2  13 1 #Down
            14   13  14 1
BRACKET     1    23.2400  -24.9900   23.2400  -17.8500
            1    31.4300  -17.7100   31.4300  -24.8500
            1  n
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  11  12  13
  REPEAT    1
///
ENTRY       C01769                      Compound
NAME        (S)-Acetoin;
            (S)-2-Acetoin
FORMULA     C4H8O2
MASS        88.0524
REACTION    R02949 R03707 R09078
PATHWAY     ko00650  Butanoate metabolism
ENZYME      1.1.1.76        1.1.1.304       5.1.2.4
DBLINKS     PubChem: 4902
            ChEBI: 15687
            3DMET: B04813
            NIKKAJI: J51.758E
ATOM        6
            1   C1c C     0.2931   -0.2931
            2   C5a C    -0.2931    0.2931
            3   C1a C     0.8724    0.2966
            4   O1a O     0.2931   -1.1172
            5   C1a C    -0.8724   -0.2966
            6   O5a O    -0.2931    1.1172
BOND        5
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
///
ENTRY       C01770                      Compound
NAME        1,4-Lactone
FORMULA     C4H6O2
MASS        86.0368
COMMENT     generic compound in reaction hierarchy
REACTION    R03708
ENZYME      3.1.1.25
DBLINKS     PubChem: 4903
            ChEBI: 42639
            PDB-CCD: GBL
            3DMET: B00347
            NIKKAJI: J3.971C
ATOM        6
            1   C7x C    22.6303  -16.4758
            2   C1x C    22.2031  -15.1501
            3   O7x O    21.5213  -17.2917
            4   O6a O    23.9496  -16.9028
            5   C1x C    20.7565  -15.1310
            6   C1x C    20.3868  -16.4886
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   6 1
///
ENTRY       C01771                      Compound
NAME        2-Butenoate;
            2-Butenoic acid;
            Crotonic acid
FORMULA     C4H6O2
MASS        86.0368
REACTION    R01689
ENZYME      1.3.1.31
DBLINKS     CAS: 3724-65-0
            PubChem: 4904
            ChEBI: 17217
            LipidBank: DFA0042
            PDB-CCD: BEO
            3DMET: B00348
            NIKKAJI: J109.464E
ATOM        6
            1   C2b C    22.1306  -15.0946
            2   C6a C    23.3400  -15.7959
            3   C2b C    20.9148  -15.7959
            4   O6a O    23.3400  -17.4782
            5   O6a O    24.5495  -15.0946
            6   C1a C    19.7053  -15.0946
BOND        5
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       C01772                      Compound
NAME        trans-2-Hydroxycinnamate;
            trans-2-Hydroxycinnamic acid;
            2-Hydroxycinnamate;
            2-Coumaric acid;
            o-Coumaric acid;
            2-Coumarate
FORMULA     C9H8O3
MASS        164.0473
REMARK
REACTION    R02254 R03709 R03710
PATHWAY     ko00360  Phenylalanine metabolism
            ko00940  Phenylpropanoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.11        1.14.13.14      2.4.1.114
DBLINKS     CAS: 614-60-8
            PubChem: 4905
            ChEBI: 18125
            PDB-CCD: 2HC
            3DMET: B00349
            NIKKAJI: J55.415D
ATOM        12
            1   C8y C    23.6600  -19.6700
            2   C8x C    23.6600  -21.0700
            3   C8x C    24.8724  -21.7700
            4   C8x C    26.0849  -21.0700
            5   C8x C    26.0849  -19.6700
            6   C8y C    24.8724  -18.9700
            7   C2b C    22.4476  -18.9700
            8   C2b C    21.2521  -19.6604
            9   C6a C    20.0647  -18.9749
            10  O6a O    18.8735  -19.6629
            11  O6a O    20.0645  -17.5702
            12  O1a O    24.8724  -17.5702
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    6  12 1
///
ENTRY       C01775            NRP       Compound
NAME        Actinomycin
SEQUENCE    0 4MHA  1 Thr  2 D-Val  3 Pro  4 Sar  5 Val
            (Cyclization: 1-5, Dimer)
  GENE      0 acmA [UP:Q9S6J9]; 1-2 acmB [UP:O68487]; 3-5 acmC [UP:Q9L8H4]
  ORGANISM  Streptomyces chrysomallus
REMARK
COMMENT     This sequence is NRPS assembly line of the actinomycin
            half-molecule.
            5 Val is modified by N-methyl. (i.e. N-Methyl-L-valine)
            Source: Streptomyces griseus [TAX:1911]
REACTION    R03711
ENZYME      3.1.1.39
DBLINKS     CAS: 1402-38-6
            PubChem: 4906
            ChEBI: 15369
///
ENTRY       C01776                      Compound
NAME        Aculeacin A
FORMULA     C51H85N7O16
MASS        1051.6053
DBLINKS     CAS: 58814-86-1
            PubChem: 4907
            ChEBI: 2450
            KNApSAcK: C00016077
ATOM        74
            1   N1y N    28.1173  -29.0202
            2   C1y C    27.5642  -30.2718
            3   C5a C    27.3256  -27.9143
            4   C1x C    29.4562  -28.9911
            5   C5a C    26.2779  -30.7376
            6   C1x C    28.4725  -31.1683
            7   C1c C    28.2046  -26.8664
            8   O5a O    25.9693  -27.9083
            9   C1y C    29.7649  -30.4698
            10  N1b N    24.6304  -29.9342
            11  O5a O    26.0450  -32.0706
            12  N1b N    27.4246  -25.7603
            13  C1c C    29.5552  -26.8664
            14  O1a O    31.0222  -31.0054
            15  C1c C    23.3497  -30.3940
            16  C5a C    28.2978  -24.7125
            17  C1a C    30.2420  -25.6847
            18  O1a O    30.2420  -28.0422
            19  C5a C    22.5986  -29.2532
            20  C1c C    22.7444  -31.6980
            21  C1c C    27.5176  -23.6122
            22  O5a O    29.6484  -24.7707
            23  N1b N    23.5242  -27.2448
            24  O5a O    21.8071  -30.3474
            25  C1c C    21.3705  -31.6863
            26  O1a O    23.4719  -32.7517
            27  C1b C    28.3910  -22.5701
            28  N1b N    29.4622  -23.5948
            29  C1c C    22.5579  -25.6904
            30  C1b C    20.6370  -30.5395
            31  O1a O    20.7592  -32.8973
            32  C1c C    27.9252  -21.2954
            33  C5a C    30.6322  -22.9021
            34  C5a C    23.2915  -24.5843
            35  C1c C    21.3879  -25.2829
            36  C8y C    21.2481  -29.3288
            37  C1c C    26.5747  -21.0625
            38  O1a O    28.7985  -20.2533
            39  O5a O    30.6496  -21.5165
            40  N1y N    22.4997  -23.4143
            41  O5a O    24.2754  -24.5843
            42  C1a C    20.2468  -26.0397
            43  O1a O    21.2423  -24.1594
            44  C8x C    20.0663  -30.0041
            45  C8x C    21.2481  -27.9607
            46  N1b N    25.3639  -21.9125
            47  O1a O    26.1090  -19.7877
            48  C1y C    22.9248  -22.1046
            49  C1x C    21.1375  -23.4085
            50  C8x C    18.8846  -29.3229
            51  C8x C    20.0663  -27.2740
            52  O2a O    24.0367  -21.3244
            53  C1y C    21.8128  -21.3128
            54  C1y C    20.7185  -22.1046
            55  C8y C    18.8846  -27.9607
            56  O1a O    21.8071  -19.9565
            57  C1a C    19.4320  -21.6854
            58  O1a O    17.7029  -27.2740
            59  C1b C    32.2225  -23.6190
            60  C1a C    34.4024  -22.5782
            61  C1b C    32.2225  -23.6190
            62  C1b C    32.2225  -23.6190
            63  C1b C    32.2225  -23.6190
            64  C1b C    32.2225  -23.6190
            65  C1b C    32.2225  -23.6190
            66  C1b C    32.2225  -23.6190
            67  C1b C    32.2225  -23.6190
            68  C1b C    32.2225  -23.6190
            69  C1b C    32.2225  -23.6190
            70  C1b C    32.2225  -23.6190
            71  C1b C    32.2225  -23.6190
            72  C1b C    32.2225  -23.6190
            73  C1b C    32.2225  -23.6190
            74  C1b C    32.2225  -23.6190
BOND        77
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 1 #Down
            26   21  27 1 #Down
            27   21  28 1 #Up
            28   23  29 1
            29   25  30 1
            30   25  31 1 #Up
            31   27  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1
            35   30  36 1
            36   32  37 1
            37   32  38 1 #Down
            38   33  39 2
            39   34  40 1
            40   34  41 2
            41   35  42 1
            42   35  43 1 #Up
            43   36  44 2
            44   36  45 1
            45   37  46 1
            46   37  47 1 #Down
            47   40  48 1
            48   40  49 1
            49   44  50 1
            50   45  51 2
            51   46  52 1
            52   48  53 1
            53   49  54 1
            54   50  55 2
            55   53  56 1 #Down
            56   54  57 1 #Down
            57   55  58 1
            58    6   9 1
            59   48  52 1
            60   51  55 1
            61   53  54 1
            62   33  59 1
            63   59  61 1
            64   61  62 1
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   65  66 1
            69   66  67 1
            70   67  68 1
            71   68  69 1
            72   69  70 1
            73   70  71 1
            74   71  72 1
            75   72  73 1
            76   73  74 1
            77   74  60 1
BRACKET     1    31.4300  -24.2900   31.4300  -22.4000
            1    32.8300  -22.4000   32.8300  -24.2900
            1  15
  ORIGINAL  1   66
  REPEAT    1   68  69  70  71  72  73  74  75  76  77  78  79  80  81
///
ENTRY       C01777                      Compound
NAME        Acylcholine
FORMULA     C6H13NO2R
REACTION    R01029
ENZYME      3.1.1.8
DBLINKS     PubChem: 4908
            ChEBI: 35287
ATOM        10
            1   N1d N    -1.3207    0.1379 #+
            2   C1b C    -0.1448    0.6897
            3   C1a C    -1.9517    0.5000
            4   C1a C    -1.9621   -0.3345
            5   C1a C    -1.3172   -0.8897
            6   C1b C     0.3517    0.2172
            7   O7a O     1.0517    0.4241
            8   C7a C     1.5862   -0.0793
            9   O6a O     1.4138   -0.7931
            10  R   R     2.2862    0.1276
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1
///
ENTRY       C01779                      Compound
NAME        Albendazole
FORMULA     C12H15N3O2S
MASS        265.0885
REMARK      Same as: D00134
REACTION    R03712
ENZYME      1.14.13.32
DBLINKS     CAS: 54965-21-8
            PubChem: 4909
            ChEBI: 16664
            3DMET: B00350
            NIKKAJI: J11.391C
ATOM        18
            1   C8x C    21.9100  -15.7500
            2   C8y C    21.9100  -17.1500
            3   C8x C    23.1700  -17.8500
            4   C8y C    24.3600  -17.1500
            5   C8y C    24.3600  -15.7500
            6   C8x C    23.1700  -15.0500
            7   N5x N    25.6200  -17.5700
            8   C8y C    26.4600  -16.4500
            9   N4x N    25.6200  -15.2600
            10  S2a S    20.7200  -17.8500
            11  C1b C    19.5300  -17.1500
            12  C1b C    18.2700  -17.8500
            13  C1a C    17.0800  -17.1500
            14  N1b N    27.8600  -16.4500
            15  C7a C    28.5600  -17.6400
            16  O7a O    29.9600  -17.6400
            17  C1a C    30.6600  -18.8300
            18  O6a O    27.8600  -18.8300
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    8  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   15  18 2
///
ENTRY       C01780                      Compound
NAME        Aldosterone;
            11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al
FORMULA     C21H28O5
MASS        360.1937
REMARK
COMMENT     Mineralocorticoid
REACTION    R03263 R03713 R03714 R08949 R08953
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
            ko04960  Aldosterone-regulated sodium reabsorption
            map07225  Glucocorticoid and meneralocorticoid receptor agonists/antagonists
ENZYME      1.3.1.3         1.14.15.4       1.14.15.5
DBLINKS     CAS: 52-39-1
            PubChem: 4910
            ChEBI: 27584
            PDB-CCD: AS4
            3DMET: B01497
            NIKKAJI: J4.130K
ATOM        26
            1   C1z C    27.5594  -21.6461
            2   C1y C    27.5594  -23.0076
            3   C1y C    28.7457  -20.9622
            4   C1x C    26.3790  -20.9622
            5   C4a C    27.5537  -20.2843
            6   C1y C    26.3790  -23.6855
            7   C1x C    29.9204  -23.0076
            8   C1x C    29.9204  -21.6461
            9   C5a C    28.7517  -19.5714
            10  C1y C    25.1927  -21.6461
            11  O4a O    26.3497  -19.5891
            12  C1y C    25.1927  -23.0076
            13  C1x C    26.3731  -25.0530
            14  C1b C    29.9555  -18.8818
            15  O5a O    27.5477  -18.8761
            16  O1a O    24.0121  -20.9622
            17  C1z C    24.0064  -23.6855
            18  C1x C    25.1927  -25.7369
            19  O1a O    31.1594  -19.5774
            20  C2y C    24.0064  -25.0530
            21  C1x C    22.8375  -23.0076
            22  C1a C    23.9947  -22.3240
            23  C2x C    22.8375  -25.7369
            24  C1x C    21.6511  -23.6855
            25  C5x C    21.6511  -25.0530
            26  O5x O    20.4707  -25.7369
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   20  23 2
            23   21  24 1
            24   23  25 1
            25   25  26 2
            26    7   8 1
            27   10  12 1
            28   18  20 1
            29   24  25 1
///
ENTRY       C01782                      Compound
NAME        Arene oxide
FORMULA     C6H6O
MASS        94.0419
DBLINKS     PubChem: 4912
            NIKKAJI: J59.393A
ATOM        7
            1   C1y C    22.6838  -16.8500
            2   C1y C    22.6838  -15.4648
            3   O2x O    23.9619  -16.2392
            4   C2x C    21.4810  -17.5489
            5   C2x C    21.4810  -14.7785
            6   C2x C    20.2974  -16.8500
            7   C2x C    20.2974  -15.4648
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     4   6 2
            6     5   7 2
            7     2   3 1
            8     6   7 1
///
ENTRY       C01783                      Compound
NAME        Arylmercury
FORMULA     C6H5Hg
MASS        279.0098
DBLINKS     PubChem: 4913
            PDB-CCD: PHG
            NIKKAJI: J695.648C
ATOM        7
            1   C8y C    22.7090  -15.4553
            2   C8x C    22.7090  -16.8609
            3   C8x C    21.4885  -14.7587
            4   Z   Hg   23.9101  -14.7587
            5   C8x C    21.4885  -17.5702
            6   C8x C    20.2874  -15.4553
            7   C8x C    20.2874  -16.8609
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1
///
ENTRY       C01784                      Compound
NAME        Benzamidine
FORMULA     C7H8N2
MASS        120.0687
ENZYME      3.4.21.5 (I)
DBLINKS     CAS: 618-39-3
            PubChem: 4914
            ChEBI: 41033
            PDB-CCD: BEN
            NIKKAJI: J95.743G
ATOM        9
            1   C8y C    22.1200  -15.7863
            2   C8x C    20.9103  -16.4776
            3   C8x C    23.3362  -16.4776
            4   C2c C    22.1137  -14.3909
            5   C8x C    20.9103  -17.8859
            6   C8x C    23.3362  -17.8859
            7   N1a N    20.9038  -13.6997
            8   N2a N    23.3169  -13.6932
            9   C8x C    22.1200  -18.5963
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6   9 1
///
ENTRY       C01785                      Compound
NAME        Benzenediol
FORMULA     C6H6O2
MASS        110.0368
COMMENT     generic compound in reaction hierarchy
            including Catechol [CPD:C00090], Hydroquinone [CPD:C00530] and their
            related compounds ([CPD:C15571],[CPD:C15603])
REACTION    R00083
ENZYME      1.10.3.2
DBLINKS     CAS: 12385-08-9
            PubChem: 4915
            ChEBI: 17701
            PDB-CCD: CAQ
            3DMET: B00351
            NIKKAJI: J2.921A
ATOM        8
            1   C8y C    22.7275  -16.8734
            2   C8y C    22.7275  -15.4666
            3   C8x C    21.5125  -17.5833
            4   O1a O    23.9361  -17.5640
            5   C8x C    21.5125  -14.7695
            6   O1a O    23.9298  -14.7695
            7   C8x C    20.3039  -16.8734
            8   C8x C    20.3039  -15.4666
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     5   8 2
            8     7   8 1
///
ENTRY       C01788                      Compound
NAME        CDP-abequose
FORMULA     C15H25N3O14P2
MASS        533.0812
REACTION    R04581 R08711
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.1.1.-         2.4.1.60        4.2.1.-
DBLINKS     PubChem: 4916
            ChEBI: 16049
            NIKKAJI: J1.150.934G
ATOM        34
            1   C1y C    28.6903  -18.1860
            2   N4y N    29.5563  -15.8955
            3   O2x O    27.5609  -17.3639
            4   C1y C    28.2763  -19.4662
            5   C8y C    28.3578  -15.1989
            6   C8x C    30.7487  -15.2240
            7   C1y C    26.4564  -18.1608
            8   C1y C    26.8894  -19.4662
            9   O1a O    29.0857  -20.5643
            10  N5x N    28.3640  -13.8371
            11  O5x O    27.1780  -15.8766
            12  C8x C    30.7487  -13.8371
            13  C1b C    25.1574  -17.7592
            14  O1a O    26.1050  -20.5769
            15  C8y C    29.5563  -13.1468
            16  O2b O    23.7892  -17.7592
            17  N1a N    29.5563  -11.9888
            18  P1b P    22.4276  -17.7592
            19  O2c O    21.0595  -17.7592
            20  O1c O    22.4276  -19.1272
            21  O1c O    22.4276  -16.3974
            22  P1b P    19.6915  -17.7592
            23  O2b O    18.3297  -17.7592
            24  O1c O    19.6789  -19.1272
            25  O1c O    19.6915  -16.3974
            26  C1y C    17.1437  -18.4433
            27  C1y C    17.1437  -19.8238
            28  O2x O    15.9513  -17.7592
            29  C1x C    15.9513  -20.5205
            30  O1a O    18.3297  -20.5015
            31  C1y C    14.7653  -18.4433
            32  C1y C    14.7653  -19.8238
            33  C1a C    13.5855  -17.7592
            34  O1a O    13.5793  -20.5015
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   31  33 1 #Up
            33   32  34 1 #Up
            34    7   8 1
            35   12  15 1
            36   31  32 1
///
ENTRY       C01789                      Compound
NAME        Campesterol
FORMULA     C28H48O
MASS        400.3705
REMARK
REACTION    R07427 R07445 R07493
PATHWAY     ko00100  Steroid biosynthesis
            ko00905  Brassinosteroid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.72        1.14.13.-
DBLINKS     CAS: 474-62-4
            PubChem: 4917
            ChEBI: 28623
            LipidBank: SST0036 SST9062
            KNApSAcK: C00003647
            3DMET: B01498
            NIKKAJI: J5.962E
ATOM        29
            1   C1y C    21.9081  -17.3763
            2   C1y C    20.7730  -18.0385
            3   C1z C    21.9017  -16.0647
            4   C1x C    24.2483  -17.3827
            5   C1y C    19.6190  -17.3889
            6   C1x C    20.8178  -19.3186
            7   C1y C    23.0432  -15.3899
            8   C1x C    20.7542  -15.4089
            9   C1a C    21.9283  -14.5519
            10  C1x C    24.1972  -16.0521
            11  C1z C    18.4902  -18.0511
            12  C1x C    19.5805  -16.0773
            13  C2x C    19.6317  -20.0313
            14  C1c C    23.0368  -14.0152
            15  C2y C    18.4966  -19.3691
            16  C1x C    17.3362  -17.4015
            17  C1a C    18.5097  -16.3988
            18  C1b C    24.2224  -13.3278
            19  C1a C    21.8450  -13.3342
            20  C1x C    17.3550  -20.0439
            21  C1x C    16.1949  -18.0637
            22  C1b C    25.4080  -13.9962
            23  C1y C    16.2011  -19.3817
            24  C1c C    26.4674  -13.1575
            25  O1a O    15.0155  -20.0690
            26  C1c C    27.8232  -14.1540
            27  C1a C    27.7602  -12.2874
            28  C1a C    27.8168  -15.5792
            29  C1a C    29.1217  -13.6009
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   24  27 1 #Up
            27   26  28 1
            28   26  29 1
            29    7  10 1
            30    8  12 1
            31   13  15 2
            32   21  23 1
///
ENTRY       C01790                      Compound
NAME        Capreomycin
FORMULA     C19H30N12O6(R1)(R2)
REMARK      Same as: D07607
COMMENT     Mixture of Capreomycin IA and IB
            Capreomycin IA (CAS 37290-35-6) (R1 = -OH, R2 =
            -COCH2CH2(NH2)(CH2)3NH2)
            Capreomycin IB (CAS 33490-33-4) (R 1= -H, R2 =
            -COCH2CH2(NH2)(CH2)3NH2)
            Capreomycin IIA (CAS 62639-89-8) (R1 = -OH, R2 = -H)
            Capreomycin IIB (CAS 62639-90-1) (R1 = -H, R2 = -H)
            Source: Streptomyces capreolus [TAX:66854]
DBLINKS     CAS: 11003-38-6
            PubChem: 4918
            LIPIDMAPS: LMPK14000001
            NIKKAJI: J301.778H
ATOM        39
            1   C1y C    26.0965  -11.7806
            2   N1x N    27.3040  -11.0834
            3   C5x C    28.5116  -11.7806
            4   C1y C    29.7192  -11.0834
            5   N1x N    30.9267  -11.7806
            6   C5x C    32.1342  -11.0834
            7   C1y C    33.3418  -11.7806
            8   N1a N    34.5493  -11.0834
            9   C1b C    24.8889  -11.0834
            10  Z   R#   21.9138  -11.0834
            11  N1b N    23.6813  -11.7806
            12  C5x C    26.0965  -13.1748
            13  N1x N    27.2933  -13.8658
            14  C2y C    27.2935  -15.2663
            15  O5x O    24.8782  -13.8783
            16  O5x O    28.5116  -13.1749
            17  C1b C    29.7192   -9.6891
            18  O5x O    32.1342   -9.6892
            19  Z   R#   28.5029   -8.9868
            20  C1x C    33.3418  -13.1749
            21  N1x N    32.1343  -13.8721
            22  C5x C    32.1343  -15.2665
            23  C1y C    30.9368  -15.9579
            24  O5x O    33.3519  -15.9695
            25  N1x N    29.7511  -15.2732
            26  C5x C    28.5661  -15.9574
            27  O5x O    28.5843  -17.3581
            28  C1y C    30.9367  -17.6367
            29  N1x N    29.7485  -18.3228
            30  C1y C    29.7486  -19.7172
            31  N2x N    30.9562  -20.4143
            32  C2x C    32.1443  -19.7281
            33  C1x C    32.1442  -18.3338
            34  N1a N    28.5580  -20.4050
            35  C2b C    26.0998  -15.9766
            36  N1b N    24.8830  -15.2951
            37  C5a C    23.6732  -16.0152
            38  N1a N    22.4517  -15.3313
            39  O5a O    23.6920  -17.4324
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1 #Up
            8    10  11 1
            9     9  11 1
            10    1   9 1 #Up
            11    1  12 1
            12   12  13 1
            13   13  14 1
            14   12  15 2
            15    3  16 2
            16    4  17 1 #Up
            17    6  18 2
            18   17  19 1
            19    7  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   26  14 1
            27   26  27 2
            28   23  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   28  33 1
            35   30  34 1
            36   14  35 2
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   37  39 2
///
ENTRY       C01792                      Compound
NAME        Chlordecone;
            Kepone
FORMULA     C10Cl10O
MASS        485.6834
REMARK
REACTION    R03716
ENZYME      1.1.1.225
DBLINKS     CAS: 143-50-0
            PubChem: 4919
            ChEBI: 16548
            NIKKAJI: J10.213J
ATOM        21
            1   C1z C    20.8307  -15.1093
            2   C1z C    21.6231  -15.8082
            3   C1z C    22.3881  -15.1093
            4   C1z C    20.8307  -16.6613
            5   X   Cl   19.8070  -14.8727
            6   C1z C    23.1807  -15.8082
            7   C1z C    21.6231  -17.3548
            8   X   Cl   21.1883  -14.3388
            9   C1z C    22.3881  -16.6613
            10  C1z C    24.2538  -14.5755
            11  X   Cl   22.0358  -13.9647
            12  C5x C    19.8565  -18.0757
            13  X   Cl   19.6638  -16.9255
            14  C1z C    23.1807  -17.3548
            15  X   Cl   24.5015  -15.6376
            16  X   Cl   22.0603  -18.5861
            17  X   Cl   23.5880  -16.4963
            18  X   Cl   25.3656  -14.5811
            19  X   Cl   24.5896  -13.5738
            20  O5x O    18.9209  -18.8243
            21  X   Cl   24.2538  -17.8392
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    9  17 1
            17   10  18 1
            18   10  19 1
            19   12  20 2
            20   14  21 1
            21    4   9 1
            22    6  10 1
            23    7  12 1
            24    7  14 1
            25    9  14 1
///
ENTRY       C01793                      Compound
NAME        Chlorophyll
FORMULA     C54H69MgN4O5R
DBLINKS     CAS: 1406-65-1
            PubChem: 4920
            ChEBI: 28966
            NIKKAJI: J209.150J
ATOM        65
            1   C1b C    17.0331  -11.2250
            2   C1b C    17.7476  -11.6375
            3   C1b C    18.4620  -11.2250
            4   C1c C    19.1765  -11.6375
            5   C1a C    19.8910  -11.2250
            6   C1a C    19.1765  -12.4625
            7   C1b C    14.1752  -11.2250
            8   C1b C    14.8897  -11.6375
            9   C1b C    15.6042  -11.2250
            10  C1c C    16.3186  -11.6375
            11  C1a C    16.3186  -12.4625
            12  C1b C    11.3173  -11.2250
            13  C1b C    12.0318  -11.6375
            14  C1b C    12.7463  -11.2250
            15  C1c C    13.4608  -11.6375
            16  C1a C    13.4608  -12.4625
            17  C2c C    10.6029  -11.6375
            18  C8y C     9.3486   -6.1939
            19  C8y C     8.6310   -6.5250
            20  N4y N     9.3383   -5.5108
            21  C8y C     9.9447   -6.5602
            22  C8y C     7.9094   -6.2008
            23  C1y C     8.6379   -7.3474
            24  C8y C    10.1538   -5.5004
            25  Z   Mg    8.6448   -4.8422
            26  C8y C    10.4669   -6.0061
            27  C5x C     9.9447   -7.3474
            28  C1y C     7.4568   -6.5009
            29  N5x N     7.9059   -5.4066
            30  C7a C     8.9201   -8.1139
            31  C8x C    10.5546   -4.8036
            32  N4y N     7.9094   -4.1102
            33  C1a C    11.1362   -6.0199
            34  O5x O    10.5228   -7.9332
            35  C1y C     6.8289   -5.9289
            36  C1b C     7.7983   -7.1625
            37  C8y C     7.1497   -5.4066
            38  O7a O     8.3936   -8.7376
            39  O6a O     9.7288   -8.2464
            40  C8y C    10.1400   -4.1033
            41  C8y C     7.9094   -3.3018
            42  C8y C     7.1600   -4.1033
            43  C1a C     6.0768   -5.6784
            44  C1b C     7.8121   -9.9643
            45  C8x C     6.7806   -4.7512
            46  C1a C     8.9408   -9.4904
            47  C8y C    10.4669   -3.4478
            48  N5x N     9.3348   -4.1102
            49  C8y C     7.3242   -2.9964
            50  C8x C     8.6165   -2.8880
            51  C8y C     6.8013   -3.5141
            52  C7a C     8.5193  -10.3721
            53  C8y C     9.9482   -2.9328
            54  C1b C    11.2790   -3.3367
            55  C8y C     9.3348   -3.3018
            56  C2b C     7.1918   -2.1982
            57  C1a C     5.9823   -3.4249
            58  O7a O     8.5193  -11.1876
            59  O6a O     9.2444  -10.1424
            60  R   R    10.0523   -2.1247
            61  C1a C    11.7952   -3.9570
            62  C2a C     7.8224   -1.6788
            63  C1b C     9.2444  -11.6057
            64  C2b C     9.8888  -11.2332
            65  C1a C    10.6064  -12.4488
BOND        71
            1     8   9 1
            2    12  17 1
            3     4   5 1
            4     9  10 1
            5    10   1 1
            6     2   3 1
            7    10  11 1
            8     4   6 1
            9     1   2 1
            10   12  13 1
            11    3   4 1
            12   13  14 1
            13    7   8 1
            14   14  15 1
            15   15   7 1
            16   15  16 1
            17   18  19 2
            18   18  20 1
            19   18  21 1
            20   19  22 1
            21   19  23 1
            22   20  24 1
            23   20  25 1
            24   21  26 2
            25   21  27 1
            26   22  28 1
            27   22  29 2
            28   23  30 1
            29   24  31 2
            30   25  32 1
            31   26  33 1
            32   27  34 2
            33   28  35 1
            34   28  36 1 #Up
            35   29  37 1
            36   30  38 1
            37   30  39 2
            38   31  40 1
            39   32  41 1
            40   32  42 1
            41   35  43 1 #Down
            42   36  44 1
            43   37  45 2
            44   38  46 1
            45   40  47 1
            46   40  48 2
            47   41  49 2
            48   41  50 1
            49   42  51 2
            50   44  52 1
            51   47  53 2
            52   47  54 1
            53   48  55 1
            54   49  56 1
            55   51  57 1
            56   52  58 1
            57   52  59 2
            58   53  60 1
            59   54  61 1
            60   56  62 2
            61   58  63 1
            62   63  64 1
            63   64  17 2
            64   17  65 1
            65   23  27 1
            66   24  26 1
            67   35  37 1
            68   42  45 1
            69   49  51 1
            70   50  55 2
            71   53  55 1
///
ENTRY       C01794                      Compound
NAME        Choloyl-CoA;
            3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoyl-CoA;
            3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-one-CoA
FORMULA     C45H74N7O20P3S
MASS        1157.3922
REACTION    R02794 R03718 R03719 R03720 R07296
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.1.65        2.3.1.176       3.1.2.27        6.2.1.7
DBLINKS     PubChem: 4921
            ChEBI: 15519
            3DMET: B04814
            NIKKAJI: J614.038F
ATOM        76
            1   C1y C     4.5069   -2.2448
            2   C1y C     4.0552   -1.9862
            3   C1y C     4.9931   -1.9897
            4   C1y C     4.5172   -2.8000
            5   C1z C     4.0586   -1.4448
            6   C1x C     3.1103   -1.9931
            7   C1z C     5.4621   -2.2621
            8   C1x C     4.9966   -1.4483
            9   C1x C     4.9862   -3.0793
            10  O1a O     4.0241   -3.0759
            11  C1y C     3.5862   -1.1690
            12  C1y C     4.5241   -1.1759
            13  C1a C     4.0586   -0.8793
            14  C1x C     3.1138   -1.4414
            15  C1y C     5.4586   -2.8034
            16  C1x C     5.9345   -1.9966
            17  C1a C     5.4621   -1.6965
            18  C1c C     3.5897   -0.6034
            19  O1a O     4.9207   -0.6414
            20  C1x C     5.9276   -3.0828
            21  C1x C     6.4069   -2.2690
            22  C1b C     3.1034   -0.3172
            23  C1a C     3.9862   -0.2586
            24  C1y C     6.4035   -2.8103
            25  C1b C     2.6103   -0.5966
            26  O1a O     6.8897   -3.0931
            27  C5a C     2.1241   -0.3138
            28  S2a S     1.6345   -0.5931
            29  O5a O     2.1172    0.2172
            30  C1b C     1.1483   -0.3103
            31  C1b C     0.6586   -0.5931
            32  N1b N     0.1690   -0.3103
            33  C5a C    -0.3207   -0.5931
            34  C1b C    -0.8069   -0.3103
            35  O5a O    -0.3207   -1.1586
            36  C1b C    -1.2966   -0.5931
            37  N1b N    -1.7862   -0.3138
            38  C5a C    -2.2759   -0.5931
            39  C1c C    -2.7621   -0.3138
            40  O5a O    -2.2759   -1.1586
            41  C1d C    -3.2517   -0.5931
            42  O1a O    -2.7621    0.2517
            43  C1b C    -3.7414   -0.3138
            44  C1a C    -3.2586   -1.0966
            45  C1a C    -3.2621   -0.0103
            46  O2b O    -4.2276   -0.5931
            47  P1b P    -4.8138   -0.6034
            48  O2c O    -4.8172    0.5448
            49  O1c O    -4.8241   -1.2724
            50  O1c O    -5.3828   -0.5966
            51  P1b P    -4.8172    1.7414
            52  O2b O    -3.9172    1.7517
            53  O1c O    -4.8138    2.3103
            54  O1c O    -5.3862    1.7483
            55  C1b C    -3.1448    2.1138
            56  C1y C    -2.6172    1.9483
            57  C1y C    -2.4379    1.4103
            58  O2x O    -2.1586    2.2793
            59  C1y C    -1.8621    1.4103
            60  O2b O    -2.7276    1.0069
            61  C1y C    -1.6897    1.9414
            62  O1a O    -1.5310    0.9552
            63  P1b P    -3.3276    1.0103
            64  N4y N    -1.4586    2.9207
            65  O1c O    -3.2828    1.5483
            66  O1c O    -3.8793    0.9966
            67  O1c O    -3.3310    0.4414
            68  C8y C    -2.4448    2.9207
            69  C8x C    -1.4552    3.4931
            70  C8y C    -2.4448    3.4931
            71  N5x N    -2.9379    2.6345
            72  N5x N    -1.9483    3.7793
            73  C8y C    -2.9379    3.7759
            74  C8x C    -3.4276    2.9207
            75  N5x N    -3.4276    3.4931
            76  N1a N    -2.9414    4.3379
BOND        82
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   38  40 2
            40   39  41 1
            41   39  42 1
            42   41  43 1
            43   41  44 1
            44   41  45 1
            45   43  46 1
            46   46  47 1
            47   47  48 1
            48   47  49 1
            49   47  50 2
            50   48  51 1
            51   51  52 1
            52   51  53 1
            53   51  54 2
            54   52  55 1
            55   56  55 1 #Up
            56   56  57 1
            57   56  58 1
            58   57  59 1
            59   57  60 1 #Down
            60   58  61 1
            61   59  62 1 #Down
            62   60  63 1
            63   61  64 1 #Up
            64   63  65 1
            65   63  66 1
            66   63  67 2
            67   64  68 1
            68   64  69 1
            69   68  70 2
            70   68  71 1
            71   69  72 2
            72   70  73 1
            73   71  74 2
            74   73  75 2
            75   73  76 1
            76    8  12 1
            77    9  15 1
            78   11  14 1
            79   21  24 1
            80   59  61 1
            81   70  72 1
            82   74  75 1
///
ENTRY       C01795                      Compound
NAME        Columbamine
FORMULA     C20H20NO4
MASS        338.1392
REMARK
REACTION    R00044 R03721 R03722
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.3.8         1.21.3.2        2.1.1.118
DBLINKS     CAS: 3621-36-1
            PubChem: 4922
            ChEBI: 15920
            KNApSAcK: C00024667
            3DMET: B00352
            NIKKAJI: J8.189B
ATOM        25
            1   C8y C    -0.2483    0.2621
            2   C8y C    -0.9724    0.6621
            3   N5y N     0.4655    0.6793 #+
            4   C8x C    -0.2448   -0.5621
            5   C8y C    -0.9828    1.4897
            6   C8x C    -1.6862    0.2345
            7   C8x C     1.1793    0.2759
            8   C1x C     0.4517    1.5069
            9   C8y C     0.4759   -0.9690
            10  C8x C    -1.7069    1.9000
            11  C1x C    -0.2690    1.9138
            12  C8y C    -2.4103    0.6379
            13  C8y C     1.1862   -0.5517
            14  C8x C     0.4793   -1.7966
            15  C8y C    -2.4241    1.4690
            16  O1a O    -3.2000    0.3690
            17  C8y C     1.9035   -0.9621
            18  C8x C     1.2000   -2.2000
            19  O2a O    -3.2207    1.7172
            20  C8y C     1.9103   -1.7828
            21  O2a O     2.6172   -0.5379
            22  C1a C    -3.8276    1.1552
            23  O2a O     2.6310   -2.1966
            24  C1a C     3.3379   -0.9414
            25  C1a C     3.3517   -1.7759
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 2
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25    8  11 1
            26    9  13 2
            27   12  15 2
            28   18  20 1
///
ENTRY       C01796                      Compound
NAME        D-Erythrose
FORMULA     C4H8O4
MASS        120.0423
REMARK
DBLINKS     CAS: 583-50-6
            PubChem: 4923
            ChEBI: 27904
            KNApSAcK: C00007412
            3DMET: B04815
            NIKKAJI: J166.114K
ATOM        8
            1   C1y C    25.8829  -16.3514
            2   C1y C    24.4756  -16.3514
            3   C1y C    26.2976  -15.0433
            4   O1a O    26.7122  -17.4844
            5   C1x C    24.0259  -15.0200
            6   O1a O    23.6639  -17.4902
            7   O2x O    25.1530  -14.2023
            8   O1a O    27.6291  -14.6112
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Either
            8     5   7 1
///
ENTRY       C01798                      Compound
NAME        D-Glucoside
FORMULA     C6H11O6R
REACTION    R03526 R03527
PATHWAY     ko00500  Starch and sucrose metabolism
ENZYME      2.4.1.35        3.2.1.21
DBLINKS     PubChem: 4924
            ChEBI: 35436
ATOM        13
            1   C1y C    -0.7172    0.4759
            2   O2x O     0.0034    0.8931
            3   C1y C    -0.7172   -0.3517
            4   C1b C    -1.4345    0.8931
            5   C1y C     0.7138    0.4759
            6   C1y C     0.0034   -0.7655
            7   O1a O    -1.4345   -0.7655
            8   O1a O    -2.1517    0.4828
            9   C1y C     0.7138   -0.3517
            10  O2a O     1.4345    0.8931
            11  O1a O     0.0034   -1.5931
            12  O1a O     1.4345   -0.7655
            13  R   R     2.1517    0.4759
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1
///
ENTRY       C01799                      Compound
NAME        D-Norvaline;
            D-2-Aminovaleric acid;
            D-2-Aminopentanoic acid
FORMULA     C5H11NO2
MASS        117.079
DBLINKS     CAS: 2013-12-9 498-18-0
            PubChem: 4925
            ChEBI: 28804
            NIKKAJI: J9.206A
ATOM        8
            1   C1c C    21.5228  -15.7998
            2   C1b C    22.7399  -16.5018
            3   C6a C    21.5228  -14.4023
            4   N1a N    20.3121  -16.5018
            5   C1b C    22.7399  -17.9056
            6   O6a O    22.7399  -13.7069
            7   O6a O    20.3121  -13.7069
            8   C1a C    23.9506  -18.6011
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
///
ENTRY       C01800                      Compound
NAME        Deazaflavin;
            5-Deazaflavin
FORMULA     C11H7N3O2
MASS        213.0538
COMMENT     generic compound
            coenzyme F420 [CPD:C00876]
ENZYME      1.12.98.1 (C)
DBLINKS     PubChem: 4926
            NIKKAJI: J468.277G
ATOM        16
            1   C8y C    28.6273  -24.3697
            2   C8y C    28.6273  -25.7634
            3   C8x C    29.8366  -23.6568
            4   C8y C    27.4118  -23.6759
            5   N4x N    29.8493  -26.4699
            6   N5x N    27.4118  -26.4761
            7   C8y C    31.0648  -24.3570
            8   N4x N    26.2153  -24.3697
            9   O5x O    27.4053  -22.3594
            10  C8y C    31.0713  -25.8462
            11  C8y C    26.2153  -25.7634
            12  C8x C    32.2804  -23.6314
            13  C8x C    32.3123  -26.4761
            14  O5x O    25.0125  -26.4507
            15  C8x C    33.5213  -24.3314
            16  C8x C    33.5023  -25.7316
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 2
            15   13  16 2
            16    7  10 2
            17    8  11 1
            18   15  16 1
///
ENTRY       C01801                      Compound
NAME        Deoxyribose;
            2-Deoxy-D-erythro-pentose;
            Thyminose;
            2-Deoxy-D-ribose
FORMULA     C5H10O4
MASS        134.0579
REMARK
REACTION    R02750
PATHWAY     ko00030  Pentose phosphate pathway
ENZYME      2.7.1.15
DBLINKS     CAS: 533-67-5
            PubChem: 4927
            ChEBI: 28816
            KNApSAcK: C00001115
            3DMET: B01499
            NIKKAJI: J6.332K
ATOM        9
            1   C1y C    26.4842  -20.5339
            2   C1y C    26.9327  -21.8564
            3   O2x O    27.6085  -19.7184
            4   C1b C    25.1443  -20.1146
            5   C1x C    28.3483  -21.8564
            6   O1a O    26.1171  -22.9982
            7   C1y C    28.7678  -20.5572
            8   O1a O    24.3112  -21.2389
            9   O1a O    30.0960  -20.1262
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     7   9 1 #Either
            9     5   7 1
///
ENTRY       C01802                      Compound
NAME        Desmosterol;
            24-Dehydrocholesterol;
            Cholesta-5,24-dien-3beta-ol
FORMULA     C27H44O
MASS        384.3392
REMARK
REACTION    R01457 R03723 R03724 R03725 R04763
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.72        4.1.2.33
DBLINKS     CAS: 313-04-2
            PubChem: 4928
            ChEBI: 17737
            LipidBank: SST0008 SST9090
            KNApSAcK: C00023743
            3DMET: B01500
            NIKKAJI: J5.659F
ATOM        28
            1   C1y C    22.0631  -17.2589
            2   C1y C    20.9168  -17.9147
            3   C1z C    22.0566  -15.9279
            4   C1x C    24.3747  -17.3034
            5   C1y C    19.7450  -17.2716
            6   C1x C    20.9230  -19.2584
            7   C1y C    23.2094  -15.2464
            8   C1x C    20.9040  -15.2592
            9   C1a C    22.0694  -14.3675
            10  C1x C    24.3747  -15.9087
            11  C1z C    18.6051  -17.9274
            12  C1x C    19.7704  -15.7942
            13  C2x C    19.7642  -19.9334
            14  C1c C    23.2029  -13.8582
            15  C2y C    18.6114  -19.2712
            16  C1x C    17.4396  -17.2844
            17  C1a C    18.6369  -16.2908
            18  C1b C    24.4002  -13.1577
            19  C1a C    22.0756  -13.0304
            20  C1x C    17.4588  -19.9462
            21  C1x C    16.2933  -17.9466
            22  C1b C    25.6038  -13.8454
            23  C1y C    16.3060  -19.2776
            24  C2b C    26.8011  -13.1449
            25  O1a O    15.1024  -19.9717
            26  C2c C    28.0238  -13.8582
            27  C1a C    29.2209  -13.1640
            28  C1a C    28.0301  -15.4564
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 2
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
///
ENTRY       C01804                      Compound
NAME        Discadenine;
            3-(3-Amino-3-carboxypropyl)-N6-(delta2-isopentenyl)-adenine
FORMULA     C14H20N6O2
MASS        304.1648
REACTION    R03726
PATHWAY     ko00908  Zeatin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.24
DBLINKS     CAS: 69832-12-8
            PubChem: 4930
            ChEBI: 15955
            3DMET: B01501
            NIKKAJI: J18.112I
ATOM        22
            1   C8y C    -0.1966   -0.0345
            2   C8y C    -0.1966    0.7241
            3   N4y N    -0.8552   -0.4172
            4   N5x N     0.5207   -0.2655
            5   C8y C    -0.8552    1.0966
            6   N5x N     0.5241    0.9552
            7   C8x C    -1.5069   -0.0345
            8   C1b C    -0.8586   -1.1690
            9   C8x C     0.9621    0.3414
            10  N5x N    -1.5069    0.7241
            11  N1b N    -0.8586    1.8483
            12  C1b C    -0.2103   -1.5448
            13  C1b C    -0.2103    2.2241
            14  C1c C    -0.2103   -2.2966
            15  C2b C     0.4414    1.8517
            16  C6a C     0.4379   -2.6724
            17  N1a N    -0.8621   -2.6690
            18  C2c C     1.0897    2.2276
            19  O6a O     0.4310   -3.4207
            20  O6a O     1.0862   -2.2966
            21  C1a C     1.7414    1.8552
            22  C1a C     1.0862    2.9793
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1 #Up
            17   15  18 2
            18   16  19 1
            19   16  20 2
            20   18  21 1
            21   18  22 1
            22    6   9 2
            23    7  10 2
///
ENTRY       C01806                      Compound
NAME        GTP-gamma-S
FORMULA     C10H16N5O13P3S
MASS        538.9678
ENZYME      3.6.3.9 (I)
DBLINKS     PubChem: 4931
            ChEBI: 43000
            PDB-CCD: GSP
ATOM        32
            1   N4y N    28.3041  -15.2510
            2   C8y C    27.0168  -14.8444
            3   C1y C    27.7928  -18.5652
            4   C8x C    29.0927  -14.1730
            5   C8y C    27.0168  -13.4892
            6   N5x N    25.8401  -15.5282
            7   O2x O    26.6902  -17.7643
            8   C1y C    27.3862  -19.8217
            9   N5x N    28.3041  -13.0765
            10  C8y C    25.8401  -12.8176
            11  C8y C    24.6821  -14.8444
            12  C1y C    25.6121  -18.5466
            13  C1y C    26.0434  -19.8217
            14  O1a O    28.1810  -20.8999
            15  N4x N    24.6821  -13.4892
            16  O5x O    25.8340  -11.5510
            17  N1a N    23.5177  -15.5096
            18  C1b C    24.3371  -18.1402
            19  O1a O    25.2734  -20.9122
            20  O2b O    23.1667  -18.7992
            21  P1b P    21.8299  -18.7992
            22  O2c O    20.4870  -18.7992
            23  O1c O    21.8606  -20.2843
            24  O1c O    21.8361  -17.4563
            25  P1b P    19.1502  -18.7992
            26  O2c O    17.8073  -18.7992
            27  O1c O    19.1895  -20.2699
            28  O1c O    19.1563  -17.4563
            29  P1a P    16.4706  -18.7992
            30  O1c O    15.1277  -18.7992
            31  O1c O    16.4706  -20.2760
            32  S0  S    16.4706  -17.4563
BOND        34
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32    5   9 1
            33   11  15 1
            34   12  13 1
///
ENTRY       C01807                      Compound
NAME        Galactarate;
            Mucic acid;
            Galactaric acid
FORMULA     C6H10O8
MASS        210.0376
REACTION    R03727
ENZYME      2.3.1.130
DBLINKS     CAS: 526-99-8
            PubChem: 4932
            ChEBI: 30852
            NIKKAJI: J6.665F
ATOM        14
            1   C1c C    22.1200  -15.4683
            2   C1c C    22.1200  -16.8717
            3   C1c C    22.1200  -14.0715
            4   O1a O    20.7167  -15.4683
            5   C1c C    22.1200  -18.2685
            6   O1a O    20.7167  -16.8717
            7   C6a C    22.1200  -12.6680
            8   O1a O    23.5169  -14.0715
            9   C6a C    22.1200  -19.6720
            10  O1a O    23.5169  -18.2685
            11  O6a O    23.3303  -11.9665
            12  O6a O    20.9097  -11.9665
            13  O6a O    20.9097  -20.3735
            14  O6a O    23.3303  -20.3735
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    9  14 2
///
ENTRY       C01808                      Compound
NAME        Ganglioside
DBLINKS     PubChem: 4933
            ChEBI: 28892
///
ENTRY       C01810                      Compound
NAME        Glucomannan;
            Glucomannoglycan
FORMULA     H2O(C24H40O20)n
REMARK      Same as: G11598
REACTION    R03829
ENZYME      2.4.1.32
DBLINKS     PubChem: 4934
ATOM        45
            1   C1y C    17.9036  -15.3058
            2   C1y C    17.2030  -16.5178
            3   C1y C    17.9023  -17.7306
            4   C1y C    19.3023  -17.7314
            5   C1y C    20.0030  -16.5193
            6   O2x O    19.3036  -15.3065
            7   C1b C    17.2043  -14.0929
            8   O1a O    17.2016  -18.9427
            9   O1a O    20.0016  -18.9442
            10  O2a O    21.4030  -16.5201
            11  O1a O    13.8430  -16.5870
            12  O1a O    15.8043  -14.0922
            13  C1y C    22.8029  -16.5209
            14  C1y C    23.4936  -17.7189
            15  C1y C    24.8936  -17.7198
            16  C1y C    25.5944  -16.5078
            17  O2x O    24.9037  -15.3098
            18  C1y C    23.5037  -15.3089
            19  O1a O    22.7930  -18.9310
            20  O1a O    25.5930  -18.9326
            21  C1b C    22.8044  -14.0961
            22  O2a O    26.9944  -16.5086
            23  O1a O    21.4044  -14.0953
            24  C1y C    28.3944  -16.5094
            25  C1y C    29.0848  -17.7072
            26  C1y C    30.4848  -17.7083
            27  C1y C    31.1857  -16.4963
            28  O2x O    30.4953  -15.2985
            29  C1y C    29.0953  -15.2974
            30  C1b C    28.3959  -14.0846
            31  O1a O    28.3842  -18.9193
            32  O1a O    31.1842  -18.9211
            33  O2a O    32.5857  -16.4971
            34  O1a O    26.9959  -14.0839
            35  C1y C    33.9857  -16.4979
            36  C1y C    34.6759  -17.6956
            37  C1y C    36.0759  -17.6967
            38  C1y C    36.7769  -16.4848
            39  O2x O    36.0867  -15.2871
            40  C1y C    34.6867  -15.2860
            41  C1b C    33.9874  -14.0732
            42  O1a O    33.9752  -18.9076
            43  O1a O    38.1769  -16.4856
            44  O1a O    32.5874  -14.0724
            45  O1a O    36.7752  -18.9095
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     4   9 1 #Up
            10    5  10 1 #Up
            11    2  11 1 #Down
            12    7  12 1
            13   13  10 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   14  19 1 #Up
            21   15  20 1 #Down
            22   18  21 1 #Up
            23   16  22 1 #Up
            24   21  23 1
            25   24  22 1 #Down
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  29 1
            32   29  30 1 #Up
            33   25  31 1 #Up
            34   26  32 1 #Up
            35   27  33 1 #Up
            36   30  34 1
            37   33  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   35  40 1
            44   40  41 1 #Up
            45   36  42 1 #Up
            46   38  43 1 #Up
            47   41  44 1
            48   37  45 1 #Up
BRACKET     1    15.6800  -17.5700   15.6800  -15.5400
            1    38.8500  -15.4700   38.8500  -17.5000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  12  13  14  15  16  17
            1   18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33
            1   34  35  36  37  38  39  40  41  42  43  44  45
  REPEAT    1
///
ENTRY       C01812                      Compound
NAME        Haloacetate
FORMULA     C2H3O2X
MASS        59.0133
REACTION    R02336
ENZYME      3.8.1.3
DBLINKS     PubChem: 4936
ATOM        5
            1   C6a C     0.2862    0.0000
            2   C1b C    -0.4310    0.4172
            3   O6a O     0.2897   -0.8310
            4   O6a O     1.0035    0.4172
            5   X   X    -1.1483    0.0000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C01813                      Compound
NAME        Haloalcohol
FORMULA     CH2OXR
DBLINKS     PubChem: 4937
ATOM        4
            1   C1c C    22.1200  -15.8200
            2   O1a O    23.3299  -15.1185
            3   X   X    22.1200  -17.2229
            4   R   R    20.9101  -15.1185
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       C01814                      Compound
NAME        Haloperidol
FORMULA     C21H23ClFNO2
MASS        375.1401
REMARK      Same as: D00136
DBLINKS     CAS: 52-86-8
            PubChem: 4938
            ChEBI: 5613
            NIKKAJI: J1.365J
ATOM        26
            1   C1b C    19.7400  -17.5700
            2   C1b C    21.0000  -16.8700
            3   C1b C    22.2600  -17.5700
            4   N1y N    23.4500  -16.8700
            5   C1x C    23.4500  -15.4700
            6   C1x C    24.6400  -17.5700
            7   C1x C    24.6400  -14.7700
            8   C1x C    25.8300  -16.8700
            9   C1z C    25.8300  -15.4700
            10  C8y C    27.0200  -14.7700
            11  C8x C    27.0200  -13.4400
            12  C8x C    28.2800  -15.4700
            13  C8x C    28.2800  -12.7400
            14  C8x C    29.4700  -14.7700
            15  C8y C    29.4700  -13.4400
            16  X   Cl   30.6600  -12.7400
            17  C5a C    18.5500  -16.8700
            18  C8y C    17.3600  -17.5700
            19  O5a O    18.5500  -15.4000
            20  C8x C    17.3600  -18.9700
            21  C8x C    16.1000  -19.6700
            22  C8y C    14.8400  -18.9700
            23  C8x C    14.8400  -17.5700
            24  C8x C    16.1000  -16.8700
            25  X   F    13.6500  -19.6700
            26  O1a O    27.0200  -16.1700
BOND        28
            1     9  10 1
            2    10  11 1
            3    10  12 2
            4    11  13 2
            5    12  14 1
            6    13  15 1
            7    15  16 1
            8     8   9 1
            9    14  15 2
            10    1  17 1
            11    1   2 1
            12   17  18 1
            13    2   3 1
            14   17  19 2
            15    3   4 1
            16    4   5 1
            17    4   6 1
            18    5   7 1
            19    6   8 1
            20   18  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  18 2
            26    7   9 1
            27   22  25 1
            28    9  26 1
///
ENTRY       C01815                      Compound
NAME        Heavy metal
ENZYME      3.4.19.7 (I)
DBLINKS     PubChem: 4939
///
ENTRY       C01816                      Compound
NAME        Heptadecane
FORMULA     C17H36
MASS        240.2817
REMARK
REACTION    R03728
ENZYME      4.1.99.5
DBLINKS     CAS: 629-78-7
            PubChem: 4940
            ChEBI: 16148
            LIPIDMAPS: LMFA11000003
            KNApSAcK: C00030472
            3DMET: B00353
            NIKKAJI: J1.703E
ATOM        17
            1   C1b C    22.1200  -15.8419
            2   C1b C    20.9106  -16.5431
            3   C1b C    23.3294  -16.5431
            4   C1b C    19.6949  -15.8419
            5   C1b C    24.5451  -15.8419
            6   C1b C    18.4856  -16.5431
            7   C1b C    25.7544  -16.5431
            8   C1b C    17.2762  -15.8419
            9   C1b C    26.9638  -15.8419
            10  C1b C    16.0605  -16.5431
            11  C1b C    28.1795  -16.5431
            12  C1b C    14.8512  -15.8419
            13  C1b C    29.3888  -15.8419
            14  C1b C    13.6355  -16.5431
            15  C1b C    30.6045  -16.5431
            16  C1a C    12.4261  -15.8419
            17  C1a C    31.8139  -15.8419
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
///
ENTRY       C01817                      Compound
NAME        Homocystine;
            4,4'-Dithiobis(2-aminobutyric acid)
FORMULA     C8H16N2O4S2
MASS        268.0551
REACTION    R01110 R01292
PATHWAY     ko00270  Cysteine and methionine metabolism
ENZYME      1.8.4.1
DBLINKS     CAS: 462-10-2
            PubChem: 4941
            ChEBI: 17485
            3DMET: B01502
            NIKKAJI: J5.770C
ATOM        16
            1   C1b C    21.5889  -14.3879
            2   C1c C    22.6627  -13.7710
            3   C1b C    20.5152  -13.7710
            4   C6a C    23.7422  -14.3879
            5   N1a N    22.6627  -12.5259
            6   S3a S    19.4356  -14.3879
            7   O6a O    23.6950  -15.7545
            8   O6a O    24.8160  -13.7654
            9   S3a S    19.4413  -17.9463
            10  C1b C    20.5208  -18.5632
            11  C1b C    21.5947  -17.9463
            12  C1c C    22.6741  -18.5632
            13  C6a C    23.7480  -17.9463
            14  N1a N    22.6741  -19.8784
            15  O6a O    24.8218  -18.5690
            16  O6a O    23.7422  -16.8412
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1 #Up
            14   13  15 1
            15   13  16 2
///
ENTRY       C01818                      Compound
NAME        Hyponitrite;
            Hyponitrous acid
FORMULA     N2H2O2
MASS        62.0116
REACTION    R00023
ENZYME      1.7.1.5
DBLINKS     CAS: 14448-38-5
            PubChem: 4942
            ChEBI: 14428 18210
            3DMET: B00354
            NIKKAJI: J1.147.143I
ATOM        4
            1   N2b N    -0.3552    0.2034
            2   N2b N     0.3552   -0.2034
            3   O1b O    -1.0724   -0.2069
            4   O1b O     1.0724    0.2069
BOND        3
            1     1   2 2
            2     1   3 1
            3     2   4 1
///
ENTRY       C01819                      Compound
NAME        Indoleamine;
            Indolamine
FORMULA     C8H8N2
MASS        132.0687
DBLINKS     CAS: 56480-48-9
            PubChem: 4943
            ChEBI: 28626
            NIKKAJI: J83.297I
ATOM        10
            1   C8x C    21.8400  -18.2700
            2   C8x C    21.8400  -19.6700
            3   C8x C    23.0524  -20.3700
            4   C8y C    24.2649  -19.6700
            5   C8y C    24.2649  -18.2700
            6   C8x C    23.0524  -17.5700
            7   N4x N    25.5964  -20.1026
            8   C8x C    26.4193  -18.9700
            9   C8y C    25.5964  -17.8374
            10  N1a N    26.0275  -16.5106
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
///
ENTRY       C01820                      Compound
NAME        Isolichenin
DBLINKS     PubChem: 4944
///
ENTRY       C01821                      Compound
NAME        Isoorientin
FORMULA     C21H20O11
MASS        448.1006
REMARK
REACTION    R03731
ENZYME      2.1.1.78
DBLINKS     CAS: 4261-42-1
            PubChem: 4945
            ChEBI: 17965
            KNApSAcK: C00001055
            3DMET: B01503
            NIKKAJI: J14.555F
ATOM        32
            1   C8y C    22.6968  -14.7422
            2   C8y C    22.6968  -16.1415
            3   O2x O    23.9563  -13.9958
            4   C8x C    21.4841  -13.9958
            5   C8y C    23.9563  -16.8412
            6   C8y C    21.4841  -16.8412
            7   C8y C    25.1691  -14.6955
            8   C8y C    20.2713  -14.7422
            9   C8x C    25.1691  -16.1415
            10  O5x O    23.9563  -18.1706
            11  C8y C    20.2713  -16.1415
            12  O1a O    21.4841  -18.1939
            13  C8y C    26.3819  -13.9958
            14  O1a O    19.1051  -14.0425
            15  C8x C    26.3819  -12.6431
            16  C8x C    27.5946  -14.6955
            17  C8x C    27.5946  -11.9434
            18  C8y C    28.8075  -14.0425
            19  C8y C    28.8075  -12.6431
            20  O1a O    30.0202  -11.9434
            21  O1a O    29.9736  -14.7422
            22  C1y C    16.6329  -16.8412
            23  C1y C    16.6329  -18.2406
            24  C1y C    17.8457  -18.9403
            25  C1y C    19.0584  -18.2406
            26  C1y C    19.0584  -16.8412
            27  O2x O    17.8457  -16.1415
            28  O1a O    17.8457  -20.3397
            29  C1b C    15.4201  -16.1415
            30  O1a O    20.1313  -18.9403
            31  O1a O    15.4901  -18.9403
            32  O1a O    14.2073  -16.8412
BOND        35
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 2
            7     5   9 1
            8     5  10 2
            9     6  11 2
            10    6  12 1
            11    7  13 1
            12    8  14 1
            13   13  15 1
            14   13  16 2
            15   15  17 2
            16   16  18 1
            17   17  19 1
            18   19  20 1
            19    7   9 2
            20    8  11 1
            21   18  19 2
            22   18  21 1
            23    1   2 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   26  11 1 #Up
            31   24  28 1 #Up
            32   22  29 1 #Up
            33   25  30 1 #Down
            34   23  31 1 #Down
            35   29  32 1
///
ENTRY       C01822                      Compound
NAME        Kanamycin A
FORMULA     C18H36N4O11
MASS        484.2381
COMMENT     Kanamycin A is usually designated as Kanamycin.
REACTION    R01888
ENZYME      2.7.1.95
DBLINKS     CAS: 59-01-8
            PubChem: 4946
            ChEBI: 17630
            PDB-CCD: KAN
            NIKKAJI: J4.492J
ATOM        33
            1   O2a O    33.1997  -15.0547
            2   C1y C    34.3389  -14.3495
            3   O2x O    35.6195  -15.0399
            4   C1y C    36.8285  -14.3345
            5   C1y C    36.8189  -12.9339
            6   C1y C    35.6000  -12.2384
            7   C1y C    34.3910  -12.9506
            8   C1b C    38.0473  -15.0231
            9   N1a N    38.0570  -16.4237
            10  O1a O    33.1701  -12.2587
            11  C1y C    33.2189  -16.4552
            12  C1y C    34.4422  -17.1430
            13  C1x C    34.4592  -18.5461
            14  C1y C    33.2566  -19.2553
            15  C1y C    31.9634  -18.5746
            16  C1y C    32.0129  -17.1777
            17  N1a N    35.6472  -16.4238
            18  N1a N    33.2740  -20.6561
            19  O1a O    30.7960  -16.4914
            20  O2a O    30.8363  -19.2884
            21  C1y C    29.6275  -19.9994
            22  C1y C    29.6364  -21.3994
            23  C1y C    28.4276  -22.1034
            24  C1y C    27.2098  -21.4147
            25  C1y C    27.2010  -20.0148
            26  O2x O    28.4099  -19.3036
            27  O1a O    30.8548  -22.0884
            28  O1a O    26.0003  -22.1191
            29  C1b C    25.9827  -19.3187
            30  N1a N    28.4364  -23.5041
            31  O1a O    24.7730  -20.0302
            32  O1a O    35.5904  -10.8376
            33  O1a O    38.0281  -12.2217
BOND        35
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   23  30 1 #Up
            25   13  14 1
            26   29  31 1
            27   14  15 1
            28    6  32 1 #Up
            29   15  16 1
            30    5  33 1 #Down
            31   16  11 1
            32    2   1 1 #Down
            33   12  17 1 #Up
            34    4   8 1 #Up
            35   14  18 1 #Up
///
ENTRY       C01823                      Compound
NAME        Kanamycin C
FORMULA     C18H36N4O11
MASS        484.2381
DBLINKS     CAS: 2280-32-2
            PubChem: 4947
            ChEBI: 28185
            KNApSAcK: C00018690
            PDB-CCD: KNC
            NIKKAJI: J96.765C
ATOM        33
            1   O2a O    25.9567  -16.5106
            2   C1y C    27.2160  -15.8110
            3   O2x O    28.4053  -16.5106
            4   C1y C    29.5946  -15.8110
            5   C1y C    29.5946  -14.4118
            6   C1y C    28.4053  -13.7123
            7   C1y C    27.2160  -14.4118
            8   C1b C    30.8539  -16.5106
            9   O1a O    30.8539  -17.9098
            10  N1a N    25.9567  -13.7123
            11  C1y C    26.0267  -17.9098
            12  C1y C    27.2160  -18.6094
            13  C1x C    27.2160  -20.0086
            14  C1y C    26.0267  -20.7082
            15  C1y C    24.8374  -20.0086
            16  C1y C    24.8374  -18.6094
            17  N1a N    28.4053  -17.9098
            18  N1a N    26.0267  -22.1074
            19  O1a O    23.5781  -17.9798
            20  O2a O    23.6481  -20.7781
            21  C1y C    22.3888  -21.4777
            22  C1y C    22.3888  -22.8769
            23  C1y C    21.1995  -23.5765
            24  C1y C    20.0102  -22.8769
            25  C1y C    20.0102  -21.4777
            26  O2x O    21.1995  -20.7781
            27  O1a O    23.6481  -23.5765
            28  O1a O    18.7509  -23.5765
            29  C1b C    18.7509  -20.7781
            30  N1a N    21.1995  -24.9757
            31  O1a O    17.5616  -21.4777
            32  O1a O    28.3354  -12.3131
            33  O1a O    30.7839  -13.7123
BOND        35
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   23  30 1 #Up
            25   13  14 1
            26   29  31 1
            27   14  15 1
            28    6  32 1 #Up
            29   15  16 1
            30    5  33 1 #Down
            31   16  11 1
            32    2   1 1 #Down
            33   12  17 1 #Up
            34    4   8 1 #Up
            35   14  18 1 #Up
///
ENTRY       C01825                      Compound
NAME        L-Galactose
FORMULA     C6H12O6
MASS        180.0634
REACTION    R07674 R07675
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.122       3.1.3.-
DBLINKS     CAS: 15572-79-9
            PubChem: 4948
            ChEBI: 42905
            PDB-CCD: GXL
            3DMET: B01504
            NIKKAJI: J92.789I
ATOM        12
            1   C1y C    20.9125  -13.5248
            2   C1y C    20.9125  -14.9221
            3   O2x O    22.1231  -12.8295
            4   C1b C    19.7150  -12.8295
            5   C1y C    22.1231  -15.6304
            6   O1a O    19.7150  -15.6304
            7   C1y C    23.3465  -13.5248
            8   O1a O    18.6397  -13.7308
            9   C1y C    23.3465  -14.9221
            10  O1a O    22.1231  -17.0276
            11  O1a O    24.5633  -12.8295
            12  O1a O    24.5633  -15.6304
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Up
            11    9  12 1 #Up
            12    7   9 1
///
ENTRY       C01826                      Compound
NAME        L-Norvaline;
            L-2-Aminovaleric acid;
            L-2-Aminopentanoic acid;
            (S)-2-Aminopentanoic acid
FORMULA     C5H11NO2
MASS        117.079
REMARK
REACTION    R03732
ENZYME      1.5.1.28
DBLINKS     CAS: 6600-40-4
            PubChem: 4949
            ChEBI: 18314
            LIPIDMAPS: LMFA01100041
            PDB-CCD: NVA
            3DMET: B00355
            NIKKAJI: J9.213D
ATOM        8
            1   C1c C    21.5228  -15.7998
            2   C1b C    22.7399  -16.5018
            3   C6a C    21.5228  -14.4023
            4   N1a N    20.3121  -16.5018
            5   C1b C    22.7399  -17.9056
            6   O6a O    22.7399  -13.7069
            7   O6a O    20.3121  -13.7069
            8   C1a C    23.9506  -18.6011
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
///
ENTRY       C01829                      Compound
NAME        O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine;
            L-Thyroxine;
            3,5,3'5'-Tetraiodo-L-thyronine;
            Levothyroxin;
            T4
FORMULA     C15H11I4NO4
MASS        776.6867
REMARK      Same as: D08125
COMMENT     Thyroid hormone
            synthesized on thyroglobulin (see [CPD:C16729])
REACTION    R03208 R03734 R07230 R08525
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
            ko05320  Autoimmune thyroid disease
ENZYME      1.11.1.8        1.97.1.10       1.97.1.11
DBLINKS     CAS: 51-48-9
            PubChem: 4950
            ChEBI: 18332
            PDB-CCD: T44
            3DMET: B01505
            NIKKAJI: J4.118A
ATOM        24
            1   C8y C    27.9498  -18.6535
            2   O2a O    26.7440  -17.9486
            3   C8x C    27.9498  -20.0515
            4   C8x C    29.1672  -17.9486
            5   C8y C    25.5324  -17.2496
            6   C8y C    29.1672  -20.7505
            7   C8y C    30.3788  -18.6535
            8   C8y C    24.3266  -17.9486
            9   C8y C    25.5324  -15.8517
            10  C8y C    30.3788  -20.0515
            11  X   I    29.1672  -22.1483
            12  X   I    31.5903  -17.9486
            13  C8x C    23.1093  -17.2496
            14  X   I    24.3266  -19.3466
            15  C8x C    24.3266  -15.1468
            16  X   I    26.7498  -15.1468
            17  O1a O    31.5903  -20.7446
            18  C8y C    23.1093  -15.8517
            19  C1b C    21.8919  -15.1527
            20  C1c C    20.6802  -15.8517
            21  C6a C    19.4628  -15.1527
            22  N1a N    20.6802  -17.2496
            23  O6a O    18.2513  -15.8517
            24  O6a O    19.4628  -13.7547
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 1
            17   13  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   21  24 2
            24    7  10 1
            25   15  18 1
///
ENTRY       C01832                      Compound
NAME        Lauroyl-CoA;
            Lauroyl coenzyme A;
            Dodecanoyl-CoA
FORMULA     C33H58N7O17P3S
MASS        949.2823
REMARK
REACTION    R03735 R03856 R03857 R03858 R03859
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.8         1.3.1.38        1.3.3.6         1.3.99.3
            1.3.99.13       1.3.99.-        2.3.1.16        2.3.3.2
            2.3.3.4
DBLINKS     CAS: 6244-92-4
            PubChem: 4951
            ChEBI: 15521
            LIPIDMAPS: LMFA07050005
            PDB-CCD: DCC
            3DMET: B04816
            NIKKAJI: J710.292E
ATOM        61
            1   N4y N    -0.3655    2.1345
            2   C1y C    -0.5897    1.1966
            3   C8y C    -1.3069    2.1345
            4   C8x C    -0.3621    2.6793
            5   C1y C    -0.7517    0.6897
            6   O2x O    -1.0345    1.5172
            7   C8y C    -1.3069    2.6793
            8   N5x N    -1.7828    1.8586
            9   N5x N    -0.8345    2.9517
            10  C1y C    -1.3035    0.6897
            11  O1a O    -0.4345    0.2517
            12  C1y C    -1.4724    1.2034
            13  C8y C    -1.7828    2.9483
            14  C8x C    -2.2483    2.1345
            15  O2b O    -1.5793    0.3034
            16  C1b C    -1.9793    1.3621
            17  N5x N    -2.2483    2.6793
            18  N1a N    -1.7828    3.4897
            19  P1b P    -2.1517    0.3069
            20  O2b O    -2.7172    1.0138
            21  O1c O    -2.1103    0.8172
            22  O1c O    -2.6793    0.2931
            23  O1c O    -2.1586   -0.2379
            24  P1b P    -3.5793    1.0035
            25  O2c O    -3.5793   -0.1379
            26  O1c O    -3.5724    1.5483
            27  O1c O    -4.1207    1.0138
            28  P1b P    -3.5759   -1.2379
            29  O2b O    -3.0138   -1.2276
            30  O1c O    -3.5862   -1.8759
            31  O1c O    -4.1172   -1.2276
            32  C1b C    -2.5483   -0.9586
            33  C1d C    -2.0793   -1.2276
            34  C1c C    -1.6138   -0.9586
            35  C1a C    -2.0724   -1.6828
            36  C1a C    -2.0724   -0.6241
            37  C5a C    -1.1448   -1.2276
            38  O1a O    -1.6138   -0.4172
            39  N1b N    -0.6793   -0.9586
            40  O5a O    -1.1448   -1.7690
            41  C1b C    -0.2103   -1.2276
            42  C1b C     0.2552   -0.9586
            43  C5a C     0.7241   -1.2276
            44  N1b N     1.1897   -0.9586
            45  O5a O     0.7241   -1.7690
            46  C1b C     1.6586   -1.2276
            47  C1b C     2.1241   -0.9586
            48  S2a S     2.5897   -1.2276
            49  C5a C     3.0138   -0.9621
            50  C1b C     3.4828   -1.2310
            51  O5a O     3.0172   -0.4207
            52  C1b C     3.9483   -0.9621
            53  C1b C     4.4172   -1.2310
            54  C1b C     4.8862   -0.9621
            55  C1b C     5.3517   -1.2310
            56  C1b C     5.8207   -0.9621
            57  C1b C     6.2862   -1.2310
            58  C1b C     6.7552   -0.9621
            59  C1b C     7.2207   -1.2310
            60  C1b C     7.6897   -0.9621
            61  C1a C     8.1552   -1.2310
BOND        63
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61    7   9 1
            62   10  12 1
            63   14  17 1
///
ENTRY       C01833                      Compound
NAME        Leu-Gly-Pro
FORMULA     C13H23N3O4
MASS        285.1689
DBLINKS     PubChem: 4952
            NIKKAJI: J1.885.430I
ATOM        20
            1   N1y N    25.4072  -16.2777
            2   C1y C    25.3755  -17.6254
            3   C1x C    26.7549  -15.9599
            4   C5a C    25.4136  -14.7520
            5   C1x C    26.6531  -18.1465
            6   C6a C    24.2694  -18.3436
            7   C1x C    27.5112  -17.1295
            8   C1b C    24.3076  -13.9702
            9   O5a O    26.5069  -13.9702
            10  O6a O    23.0618  -17.6825
            11  O6a O    24.2948  -19.8374
            12  N1b N    22.7628  -14.8600
            13  C5a C    21.5679  -14.1608
            14  C1c C    20.3601  -14.8537
            15  O5a O    21.5679  -12.7816
            16  C1b C    19.1651  -14.1608
            17  N1a N    20.3601  -16.3732
            18  C1c C    17.9700  -14.8537
            19  C1a C    16.7178  -14.2816
            20  C1a C    17.9764  -16.2968
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1 #Up
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20    5   7 1
///
ENTRY       C01834                      Compound
NAME        Lipoprotein
PATHWAY     ko02010  ABC transporters
DBLINKS     PubChem: 4953
            ChEBI: 6495
///
ENTRY       C01835                      Compound
NAME        Maltotriose;
            Amylotriose
FORMULA     C18H32O16
MASS        504.169
PATHWAY     ko02010  ABC transporters
DBLINKS     CAS: 1109-28-0
            PubChem: 4954
            ChEBI: 27931
            PDB-CCD: MLR
            NIKKAJI: J208.710C
ATOM        34
            1   C1y C    21.5045  -16.5231
            2   C1y C    21.5045  -15.2250
            3   O2a O    19.7796  -17.1482
            4   C1y C    22.6464  -17.1782
            5   O2x O    22.6464  -14.5639
            6   C1b C    20.3746  -14.5700
            7   C1y C    17.7844  -17.9655
            8   C1y C    23.7823  -16.5231
            9   O1a O    22.6464  -18.4883
            10  C1y C    23.7823  -15.2250
            11  O1a O    19.2449  -15.2250
            12  O2x O    16.6486  -17.3105
            13  C1y C    17.7844  -19.2696
            14  O1a O    24.9121  -17.1782
            15  O2a O    25.8136  -14.1192
            16  C1y C    15.5067  -17.9655
            17  C1y C    16.6486  -19.9248
            18  O1a O    18.9143  -19.9248
            19  C1y C    27.6585  -13.1215
            20  C1y C    15.5067  -19.2696
            21  C1b C    14.3770  -17.3164
            22  O1a O    16.6486  -21.2349
            23  C1y C    27.6585  -11.8174
            24  C1y C    28.8005  -13.7706
            25  O1a O    14.3829  -19.9248
            26  O1a O    13.2410  -17.9655
            27  O2x O    28.8005  -11.1563
            28  C1b C    26.5227  -11.1624
            29  C1y C    29.9303  -13.1215
            30  O1a O    28.8005  -15.0868
            31  C1y C    29.9303  -11.8174
            32  O1a O    25.2907  -11.8655
            33  O1a O    31.0662  -13.7706
            34  O1a O    31.0662  -11.1563
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   27  31 1
            31   28  32 1
            32   29  33 1 #Down
            33   31  34 1
            34    8  10 1
            35   17  20 1
            36   29  31 1
///
ENTRY       C01836            Peptide   Compound
NAME        Neurotensin
SEQUENCE    Glp Leu Tyr Glu Asn Lys Pro Arg Arg Pro Tyr Ile Leu
  ORGANISM  Human [HSA:4922]
REMARK
COMMENT     peptide
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
DBLINKS     PubChem: 4955
            ChEBI: 7542
            NIKKAJI: J265.186F
///
ENTRY       C01837                      Compound
NAME        Nitroethane
FORMULA     C2H5NO2
MASS        75.032
REACTION    R00799
ENZYME      1.7.3.1
DBLINKS     CAS: 79-24-3
            PubChem: 4956
            ChEBI: 16268
            PDB-CCD: NIE
            NIKKAJI: J3.837G
ATOM        5
            1   N2b N    22.7424  -16.5200 #+
            2   C1b C    21.5330  -17.2147
            3   O3a O    22.7424  -14.7741
            4   O3a O    24.0347  -17.2912 #-
            5   C1a C    20.3173  -16.5200
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
///
ENTRY       C01838                      Compound
NAME        Octadecanal
FORMULA     C18H36O
MASS        268.2766
REMARK
REACTION    R03728
ENZYME      4.1.99.5
DBLINKS     CAS: 638-66-4
            PubChem: 4957
            ChEBI: 17034
            LipidBank: DLD0098
            3DMET: B00356
            NIKKAJI: J97.280K
ATOM        19
            1   C1b C     0.0000   -0.1966
            2   C1b C    -0.6483    0.1759
            3   C1b C     0.6483    0.1759
            4   C1b C    -1.3000   -0.1966
            5   C1b C     1.3000   -0.1966
            6   C1b C    -1.9483    0.1759
            7   C1b C     1.9483    0.1759
            8   C1b C    -2.5966   -0.1966
            9   C1b C     2.5966   -0.1966
            10  C1b C    -3.2483    0.1759
            11  C1b C     3.2483    0.1759
            12  C1b C    -3.8966   -0.1966
            13  C1b C     3.8966   -0.1966
            14  C1b C    -4.5483    0.1759
            15  C1b C     4.5483    0.1759
            16  C1b C    -5.1966   -0.1966
            17  C4a C     5.1966   -0.1966
            18  C1a C    -5.8448    0.1759
            19  O4a O     5.8448    0.1793
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
///
ENTRY       C01839                      Compound
NAME        Orsellinate;
            o-Orsellinic acid;
            2,4-Dihydroxy-6-methylbenzoic acid;
            2,4-Dihydroxy-6-methylbenzoate;
            4,6-Dihydroxy-o-toluic acid
FORMULA     C8H8O4
MASS        168.0423
REMARK
REACTION    R00054 R02831
ENZYME      3.1.1.40        4.1.1.58
DBLINKS     CAS: 480-64-8
            PubChem: 4958
            ChEBI: 32807
            LIPIDMAPS: LMPK13010001
            KNApSAcK: C00000487
            3DMET: B00357
            NIKKAJI: J6.167K
ATOM        12
            1   C8y C    22.1200  -15.0908
            2   C8y C    20.9095  -15.7888
            3   C8y C    23.3370  -15.7888
            4   C6a C    22.1137  -13.7009
            5   C8x C    20.9095  -17.1979
            6   C1a C    19.7053  -15.0908
            7   C8x C    23.3370  -17.1979
            8   O1a O    24.5475  -15.0908
            9   O6a O    23.3177  -12.9963
            10  O6a O    20.9030  -13.0026
            11  C8y C    22.1200  -17.9090
            12  O1a O    22.1137  -19.3752
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11   11  12 1
            12    7  11 1
///
ENTRY       C01841                      Compound
NAME        Pentalenene
FORMULA     C15H24
MASS        204.1878
REMARK
REACTION    R02305
PATHWAY     ko00909  Sesquiterpenoid biosynthesis
ENZYME      4.2.3.7
DBLINKS     CAS: 73306-73-7
            PubChem: 4959
            ChEBI: 17251
            KNApSAcK: C00021799
            NIKKAJI: J137.919D
ATOM        15
            1   C1z C     0.1759   -0.0966
            2   C1y C     0.8448   -0.5759
            3   C1y C     0.4345    0.6931
            4   C1x C    -0.6483   -0.0897
            5   C1y C    -0.4897   -0.5828
            6   C2y C     1.5138   -0.0931
            7   C1x C     0.5931   -1.3655
            8   C1x C    -0.2345    1.1793
            9   C2x C     1.2586    0.6931
            10  C1z C    -0.9069    0.6931
            11  C1x C    -0.2310   -1.3690
            12  C1a C    -1.2759   -0.3310
            13  C1a C     2.3000   -0.3483
            14  C1a C    -1.6241    1.1103
            15  C1a C    -1.7069    0.4828
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13   10  14 1
            14   10  15 1
            15    6   9 2
            16    7  11 1
            17    8  10 1
///
ENTRY       C01842                      Compound
NAME        Pentanamide;
            Valeramide
FORMULA     C5H11NO
MASS        101.0841
REMARK
REACTION    R02938
ENZYME      3.5.1.50
DBLINKS     CAS: 626-97-1
            PubChem: 4960
            ChEBI: 16459
            LIPIDMAPS: LMFA08010002
            3DMET: B00358
            NIKKAJI: J44.090F
ATOM        7
            1   C1b C    22.7475  -15.1515
            2   C5a C    23.9574  -15.8530
            3   C1b C    21.5313  -15.8530
            4   N1a N    25.1736  -15.1515
            5   O5a O    23.9574  -17.3893
            6   C1b C    20.3214  -15.1515
            7   C1a C    19.1115  -15.8530
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
///
ENTRY       C01843                      Compound
NAME        Polyproline
FORMULA     C10H16N2O3(C5H7NO)n
DBLINKS     PubChem: 4961
ATOM        22
            1   C1y C     0.5655    0.4517
            2   N1y N     0.2966    1.2276
            3   C5a C     0.0759   -0.2103
            4   C1x C     1.3828    0.4517
            5   C5a C    -1.0966    1.7862
            6   C1x C     0.9655    1.7138
            7   N1y N     1.2448   -1.1483
            8   O5a O    -0.8966   -0.2241
            9   C1x C     1.6276    1.2069
            10  C1y C    -1.8000    1.3724
            11  O5a O    -1.0966    2.6379
            12  C1y C     1.2759   -1.9724
            13  C1x C     2.0241   -0.8793
            14  C1x C    -2.5655    1.6931
            15  N1x N    -1.8690    0.5483
            16  C1x C     2.0655   -2.2069
            17  C6a C     0.6241   -2.4690
            18  C1x C     2.5138   -1.5517
            19  C1x C    -3.0828    1.0966
            20  C1x C    -2.6724    0.3690
            21  O6a O    -0.1379   -2.1448
            22  O6a O     0.6310   -3.2517
BOND        24
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9    10   5 1 #Up
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   12  17 1 #Up
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   17  22 2
            22    6   9 1
            23   16  18 1
            24   19  20 1
BRACKET     1    -0.5379    1.0483   -0.5379    1.9793
            1     0.5138   -0.3000    0.5138   -1.2000
            1  n
  ORIGINAL  1    1   2   3   4   6   8   9
  REPEAT    1
///
ENTRY       C01844                      Compound
NAME        Pravastatin
FORMULA     C23H36O7
MASS        424.2461
REMARK      Same as: D08410
ENZYME      1.1.1.34 (I)
DBLINKS     CAS: 81093-37-0
            PubChem: 4962
            KNApSAcK: C00000565
            NIKKAJI: J139.432K
ATOM        30
            1   C1y C    23.7290  -21.7347
            2   C1y C    24.9524  -21.0175
            3   C1y C    22.5059  -21.0368
            4   C2y C    23.7290  -23.1437
            5   C1y C    26.1818  -21.7219
            6   C1b C    24.9459  -19.6214
            7   C1x C    21.3019  -21.7347
            8   O7a O    22.5696  -19.6471
            9   C2x C    22.5059  -23.8545
            10  C2x C    24.9587  -23.8482
            11  C2x C    26.1883  -23.1501
            12  C1a C    27.3858  -21.0240
            13  C1b C    26.1177  -18.8849
            14  C1y C    21.3019  -23.1437
            15  C7a C    21.3019  -18.9490
            16  C1c C    26.1371  -17.5273
            17  O1a O    20.0916  -23.8354
            18  C1c C    19.9891  -19.5510
            19  O6a O    21.2956  -17.5529
            20  C1b C    27.3411  -16.8229
            21  O1a O    24.9267  -16.8357
            22  C1b C    18.7852  -18.8529
            23  C1a C    19.9891  -20.9406
            24  C1c C    27.4046  -15.4268
            25  C1a C    17.5812  -19.5510
            26  C1b C    26.1114  -14.7352
            27  O1a O    28.5386  -14.7287
            28  C6a C    26.1177  -13.3390
            29  O6a O    27.3346  -12.6539
            30  O6a O    24.9139  -12.6411
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   13  16 1
            16   14  17 1 #Up
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1 #Up
            21   18  22 1
            22   18  23 1 #Up
            23   20  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 1 #Down
            27   26  28 1
            28   28  29 1
            29   28  30 2
            30    9  14 1
            31   10  11 2
///
ENTRY       C01845                      Compound
NAME        Propan-2-ol;
            2-Propanol;
            Isopropanol
FORMULA     C3H8O
MASS        60.0575
REMARK      Same as: D00137
REACTION    R01550
PATHWAY     ko00640  Propanoate metabolism
ENZYME      1.1.1.80
DBLINKS     CAS: 67-63-0
            PubChem: 4963
            ChEBI: 17824
            3DMET: B00359
            NIKKAJI: J1.411G
ATOM        4
            1   C1c C    22.1200  -16.5200
            2   C1a C    20.9083  -17.2226
            3   C1a C    22.1200  -15.1214
            4   O1a O    23.3317  -17.2926
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       C01847                      Compound
NAME        Reduced FMN;
            FMNH2
FORMULA     C17H23N4O9P
MASS        458.1203
REACTION    R00025 R03536 R05218 R05705 R05706 R06633 R07210 R07664
            R08908 R09083
PATHWAY     ko00524  Butirosin and neomycin biosynthesis
            ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.1.99.31       1.5.1.29        1.13.12.16      1.14.14.3
            1.14.14.5       1.14.14.-       1.16.8.1
DBLINKS     PubChem: 4964
            ChEBI: 16048
            NIKKAJI: J1.888.371F
ATOM        31
            1   N1y N     0.2069   -0.7379
            2   C8y C    -0.4517   -1.1241
            3   C8y C     0.8690   -1.1207
            4   C1b C     0.2034    0.0103
            5   C8y C    -0.4517   -1.8828
            6   C8x C    -1.1069   -0.7483
            7   C8y C     0.8759   -1.8862
            8   N4x N     1.5310   -0.7241
            9   C1c C    -0.6345    0.6517
            10  N1x N     0.2138   -2.2621
            11  C8x C    -1.1069   -2.2655
            12  C8y C    -1.7586   -1.1241
            13  C8y C     1.5483   -2.2655
            14  C8y C     2.2034   -1.1035
            15  C1c C    -0.6379    1.4069
            16  O1a O    -1.3862    0.6552
            17  C8y C    -1.7586   -1.8828
            18  C1a C    -2.4069   -0.7483
            19  N4x N     2.2138   -1.8793
            20  O5x O     1.5517   -3.0138
            21  O5x O     2.8483   -0.7241
            22  C1c C    -0.6379    2.1552
            23  O1a O    -1.3862    1.4069
            24  C1a C    -2.4103   -2.2552
            25  C1b C    -0.6379    2.9069
            26  O1a O    -1.3862    2.1552
            27  O2b O     0.0138    3.2793
            28  P1b P     0.7793    3.2793
            29  O1c O     1.5241    3.2793
            30  O1c O     0.7793    2.5310
            31  O1c O     0.7966    4.0310
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   14  21 2
            21   15  22 1
            22   15  23 1
            23   17  24 1
            24   22  25 1
            25   22  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    7  10 1
            32   12  17 1
            33   14  19 1
///
ENTRY       C01848                      Compound
NAME        Rifamycin B
FORMULA     C39H49NO14
MASS        755.3153
REMARK
COMMENT     Source: Amycolatopsis mediterranei [TAX:33910]
REACTION    R03736 R06600
PATHWAY     ko01051  Biosynthesis of ansamycins
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.10.3.6
DBLINKS     CAS: 13929-35-6
            PubChem: 4965
            ChEBI: 17876
            LIPIDMAPS: LMPK05000003
            3DMET: B01506
            NIKKAJI: J14.966G
ATOM        54
            1   C8y C    26.2461  -16.4997
            2   C8y C    26.2400  -17.8697
            3   C8y C    27.4268  -18.5599
            4   C8x C    28.5426  -17.8800
            5   C8y C    25.0675  -18.5548
            6   C5x C    25.0690  -19.9274
            7   C8y C    23.8661  -17.8851
            8   C1c C    22.6908  -15.8335
            9   C8y C    23.8696  -16.5253
            10  C8y C    25.0595  -15.8530
            11  C1c C    22.7020  -14.4698
            12  C1c C    23.9620  -13.7977
            13  C1c C    25.0949  -11.7680
            14  C1c C    23.9059  -12.4365
            15  C1c C    26.2631  -12.4606
            16  O1a O    26.2477  -13.8155
            17  C1c C    27.4474  -11.7963
            18  C2b C    28.6093  -12.4872
            19  C2c C    30.9366  -13.8660
            20  C2b C    30.9534  -12.5163
            21  C2b C    29.7898  -11.8270
            22  C5a C    29.7561  -14.5262
            23  O5a O    28.7423  -13.6940
            24  C8y C    27.4072  -15.8264
            25  C8y C    28.5608  -16.5186
            26  N1b N    29.7317  -15.8685
            27  O5x O    26.2472  -20.6915
            28  O2a O    27.4209  -19.9301
            29  C1c C    21.5043  -16.5139
            30  C2b C    21.5009  -17.8788
            31  C2b C    20.3141  -18.5511
            32  O2a O    20.3046  -19.9821
            33  C1z C    22.6616  -19.9286
            34  O2x O    22.6711  -18.5675
            35  C1a C    22.6530  -21.2950
            36  C1b C    28.5994  -20.6099
            37  C6a C    29.7859  -19.9248
            38  O6a O    30.9724  -20.6099
            39  O6a O    29.7859  -18.5548
            40  C1a C    32.1105  -14.5659
            41  O2a O    20.3168  -15.8247
            42  C1a C    19.1317  -16.5058
            43  C1a C    21.5018  -15.0037
            44  C1a C    25.1019  -10.3980
            45  C1a C    27.4628  -10.4265
            46  C1a C    22.6954  -12.8297
            47  O7a O    21.5250  -13.7750
            48  O1a O    22.7247  -11.7297
            49  C7a C    20.3296  -13.0886
            50  C1a C    19.1475  -13.7750
            51  O6a O    20.3279  -11.7185
            52  O1a O    27.4175  -14.4564
            53  O1a O    25.0475  -14.4830
            54  C1a C    23.1607  -15.2625
BOND        57
            1    25  26 1
            2    26  22 1
            3    11   8 1
            4     6  27 2
            5    24   1 1
            6     3  28 1
            7     5   2 1
            8    30  29 1
            9     1  10 1
            10   15  13 1
            11   13  14 1
            12   14  12 1
            13    5   7 2
            14   30  31 2
            15   31  32 1
            16   33  34 1
            17   32  33 1
            18   33   6 1
            19    6   5 1
            20   33  35 1 #Down
            21   28  36 1
            22   15  16 1 #Down
            23   36  37 1
            24   18  17 1
            25   37  38 1
            26   17  15 1
            27   37  39 2
            28   34   7 1
            29   19  40 1
            30    7   9 1
            31   29  41 1 #Down
            32    8  29 1
            33   41  42 1
            34    1   2 2
            35    8  43 1 #Down
            36   14  48 1 #Down
            37   22  19 1
            38   13  44 1 #Down
            39   19  20 2
            40   17  45 1 #Up
            41   20  21 1
            42   12  46 1 #Up
            43   21  18 2
            44   11  47 1 #Up
            45    2   3 1
            46    3   4 2
            47   47  49 1
            48    4  25 1
            49   49  50 1
            50    9  10 2
            51   49  51 2
            52   12  11 1
            53   24  52 1
            54   22  23 2
            55   10  53 1
            56   24  25 2
            57    9  54 1
///
ENTRY       C01849                      Compound
NAME        Rifamycin O
FORMULA     C39H47NO14
MASS        753.2997
REMARK
COMMENT     Source: Amycolatopsis mediterranei [TAX:33910]
REACTION    R03736
ENZYME      1.10.3.6
DBLINKS     CAS: 14487-05-9
            PubChem: 4966
            ChEBI: 16324
            LIPIDMAPS: LMPK05000004
            KNApSAcK: C00018712
            3DMET: B04817
            NIKKAJI: J13.933E
ATOM        54
            1   C7x C    28.1569  -20.3883
            2   O7x O    28.5850  -19.0877
            3   C1z C    27.4719  -18.2769
            4   O2x O    26.3591  -19.0877
            5   C1x C    26.7870  -20.3883
            6   C8y C    26.2913  -16.2171
            7   C8y C    26.2853  -17.5869
            8   C2x C    28.6575  -17.5972
            9   C8y C    25.1130  -18.2719
            10  C5x C    25.1143  -19.6513
            11  C8y C    23.9118  -17.6021
            12  C1c C    22.7368  -15.5511
            13  C8y C    23.9152  -16.2427
            14  C8y C    25.1050  -15.5706
            15  C1c C    22.7479  -14.1876
            16  C1c C    23.9378  -13.5155
            17  C1c C    25.1404  -11.4862
            18  C1c C    23.9516  -12.1547
            19  C1c C    26.3082  -12.1788
            20  O1a O    26.2930  -13.4633
            21  C1c C    27.4924  -11.5146
            22  C2b C    28.6541  -12.2052
            23  C2c C    30.9808  -13.5840
            24  C2b C    30.9978  -12.2345
            25  C2b C    29.8344  -11.5452
            26  C5a C    29.8005  -14.2439
            27  O5a O    28.6472  -13.5518
            28  C5x C    27.4523  -15.5438
            29  C2y C    28.6056  -16.2361
            30  N1b N    29.8463  -15.5860
            31  O5x O    26.0825  -20.6181
            32  C1c C    21.5503  -16.2313
            33  C2b C    21.5470  -17.5959
            34  C2b C    20.3605  -18.2681
            35  O2a O    20.3510  -19.6359
            36  C1z C    22.7074  -19.6523
            37  O2x O    22.6469  -18.2846
            38  C1a C    22.6990  -21.0185
            39  C1a C    32.1547  -14.2837
            40  O2a O    20.3632  -15.5423
            41  C1a C    19.1784  -16.2230
            42  C1a C    21.5480  -14.6514
            43  C1a C    25.1474  -10.1164
            44  C1a C    27.5079  -10.1449
            45  O7a O    21.5712  -13.4930
            46  O1a O    22.7705  -11.4480
            47  C7a C    20.3758  -12.8066
            48  C1a C    19.1941  -13.4928
            49  O6a O    20.3743  -11.4367
            50  O5x O    27.4624  -14.1740
            51  O6a O    28.9632  -21.4991
            52  O1a O    25.1626  -14.2676
            53  C1a C    22.8113  -12.6178
            54  C1a C    23.2064  -15.1202
BOND        58
            1    24  25 1
            2    25  22 2
            3     5   1 1
            4    37  11 1
            5    11  13 1
            6    12  32 1
            7     9   7 1
            8    26  27 2
            9    28  29 1
            10   29  30 1
            11   30  26 1
            12    6  14 1
            13   10  31 2
            14   33  32 1
            15    1   2 1
            16   13  14 2
            17   16  15 1
            18   15  12 1
            19    2   3 1
            20   33  34 2
            21   34  35 1
            22   36  37 1
            23   35  36 1
            24   36  10 1
            25    6   7 2
            26   36  38 1 #Down
            27    7   3 1
            28   23  39 1
            29   19  17 1
            30   32  40 1 #Down
            31   17  18 1
            32   40  41 1
            33   18  16 1
            34   12  42 1 #Down
            35   18  46 1 #Down
            36    3   8 1
            37   17  43 1 #Down
            38    8  29 2
            39   21  44 1 #Up
            40   28   6 1
            41   15  45 1 #Up
            42   19  20 1 #Down
            43   22  21 1
            44   45  47 1
            45   21  19 1
            46   47  48 1
            47    3   4 1
            48   47  49 2
            49    4   5 1
            50   28  50 2
            51    9  11 2
            52    1  51 2
            53   10   9 1
            54   14  52 1
            55   26  23 1
            56   16  53 1 #Up
            57   23  24 2
            58   13  54 1
///
ENTRY       C01850                      Compound
NAME        Rosmarinate;
            Rosmarinic acid
FORMULA     C18H16O8
MASS        360.0845
REACTION    R03374
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      2.3.1.140
DBLINKS     CAS: 20283-92-5 537-15-5
            PubChem: 4967
            ChEBI: 17226 50372
            KNApSAcK: C00002770
            3DMET: B01507
            NIKKAJI: J15.542J
ATOM        26
            1   C8y C    24.1310  -23.7357
            2   C1b C    23.2869  -22.6359
            3   C8x C    25.4992  -23.7548
            4   C8x C    23.3828  -24.9122
            5   C1c C    23.8241  -21.3507
            6   C8y C    26.1707  -25.0080
            7   C8x C    24.0286  -26.1909
            8   O7a O    25.2179  -21.3570
            9   C6a C    22.8458  -20.3659
            10  C8y C    25.4418  -26.1909
            11  O1a O    27.7308  -24.9825
            12  C7a C    26.6055  -21.3698
            13  O6a O    23.2167  -19.0233
            14  O6a O    21.5030  -20.7240
            15  O1a O    26.0939  -27.4121
            16  C2b C    27.3088  -20.1677
            17  O6a O    27.2960  -22.5782
            18  C2b C    28.6131  -20.1486
            19  C8y C    29.3931  -18.9658
            20  C8x C    30.7870  -18.9593
            21  C8x C    28.6770  -17.7572
            22  C8y C    31.4840  -17.7381
            23  C8x C    29.3803  -16.5360
            24  C8y C    30.7870  -16.5232
            25  O1a O    32.8715  -17.7444
            26  O1a O    31.4840  -15.3211
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1 #Down
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   12  17 2
            17   16  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   24  26 1
            26    7  10 1
            27   23  24 2
///
ENTRY       C01851                      Compound
NAME        Scopolamine;
            (-)-Hyoscine
FORMULA     C17H21NO4
MASS        303.1471
REMARK      Same as: D00138
COMMENT     belladonna alkaloid
REACTION    R03737
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.14
DBLINKS     CAS: 51-34-3
            PubChem: 4968
            ChEBI: 16794
            KNApSAcK: C00002292
            3DMET: B04818
            NIKKAJI: J47.151H
ATOM        22
            1   C1y C    26.9500  -18.0600
            2   C1y C    27.2300  -16.8700
            3   C1y C    28.0700  -17.7800
            4   O2x O    25.9000  -16.6600
            5   C1y C    28.4200  -16.5900
            6   N1y N    27.1600  -15.2600
            7   C1x C    29.9600  -17.7800
            8   C1x C    29.6800  -16.5900
            9   C1a C    27.1600  -13.9300
            10  C1y C    30.9400  -18.2700
            11  O7a O    31.9900  -19.1800
            12  C7a C    33.3900  -19.1800
            13  O6a O    34.0900  -20.3700
            14  C1c C    34.0900  -17.9900
            15  C8y C    35.4900  -17.9900
            16  C8x C    36.1900  -19.1800
            17  C8x C    37.5900  -19.1800
            18  C8x C    38.2900  -17.9900
            19  C8x C    37.5900  -16.8000
            20  C8x C    36.1900  -16.8000
            21  C1b C    33.3900  -16.7300
            22  O1a O    34.0900  -15.5400
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10   10  11 1 #Down
            11    2   4 1
            12    5   6 1
            13    8  10 1
            14   11  12 1
            15   12  13 2
            16   12  14 1
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   15  20 1
            24   14  21 1 #Down
            25   21  22 1
///
ENTRY       C01852                      Compound
NAME        Secologanin;
            (-)-Secologanin
FORMULA     C17H24O10
MASS        388.1369
REMARK
REACTION    R03555 R03738 R05749 R05750 R05834 R08500
PATHWAY     ko00901  Indole alkaloid biosynthesis
            ko00902  Monoterpenoid biosynthesis
            ko00950  Isoquinoline alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.3.9         2.1.1.50        4.3.3.2         4.3.3.3
            4.3.3.4
DBLINKS     CAS: 19351-63-4
            PubChem: 4969
            ChEBI: 18002
            LIPIDMAPS: LMPR0102070002
            KNApSAcK: C00003098
            PDB-CCD: SCG
            3DMET: B01508
            NIKKAJI: J15.538A
ATOM        27
            1   C1y C    26.2799  -18.0231
            2   C1y C    26.2799  -16.6490
            3   C1y C    27.4609  -18.7187
            4   C2b C    25.0988  -18.7013
            5   C2y C    27.4609  -15.9651
            6   C1b C    25.0988  -15.9651
            7   O2a O    28.4431  -20.2973
            8   O2x O    28.6537  -18.0231
            9   C2a C    23.9237  -18.0114
            10  C2x C    28.6537  -16.6490
            11  C7a C    27.4551  -14.6087
            12  C4a C    23.9237  -16.6490
            13  C1y C    26.7008  -21.1393
            14  O7a O    28.6360  -13.9245
            15  O6a O    26.2682  -13.9304
            16  O4a O    22.7485  -15.9651
            17  O2x O    25.5198  -20.4551
            18  C1y C    26.7008  -22.4957
            19  C1a C    29.8112  -14.6087
            20  C1y C    24.3387  -21.1393
            21  C1y C    25.5198  -23.1856
            22  O1a O    27.8876  -23.1856
            23  C1y C    24.3387  -22.4957
            24  C1b C    23.1695  -20.4551
            25  O1a O    25.5198  -24.5420
            26  O1a O    23.1695  -23.1856
            27  O1a O    22.1229  -21.3322
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12   13   7 1 #Up
            13   11  14 1
            14   11  15 2
            15   12  16 2
            16   13  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   20  23 1
            23   20  24 1 #Up
            24   21  25 1 #Up
            25   23  26 1 #Down
            26   24  27 1
            27    8  10 1
            28   21  23 1
///
ENTRY       C01853                      Compound
NAME        Stipitatate;
            Stipitatic acid
FORMULA     C8H6O5
MASS        182.0215
REACTION    R03739
ENZYME      4.1.1.60
DBLINKS     CAS: 4440-39-5
            PubChem: 4970
            ChEBI: 15957
            3DMET: B00360
            NIKKAJI: J57.868A
ATOM        13
            1   C2y C    22.9374  -15.5247
            2   C2x C    21.6359  -15.1994
            3   C2x C    23.5645  -16.8686
            4   C6a C    23.7413  -14.7788
            5   C2y C    20.5813  -16.1671
            6   C2y C    22.9132  -18.0357
            7   O6a O    25.1137  -15.0306
            8   O6a O    23.1979  -13.4722
            9   C5x C    20.6066  -17.4085
            10  O1a O    19.4017  -15.5216
            11  C2x C    21.6664  -18.2909
            12  O1a O    23.5384  -19.4637
            13  O5x O    19.3948  -18.2364
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    9  13 2
            13    9  11 1
///
ENTRY       C01854                      Compound
NAME        Streptamine
FORMULA     C6H14N2O4
MASS        178.0954
DBLINKS     CAS: 488-52-8
            PubChem: 4971
            ChEBI: 27955
            NIKKAJI: J92.780E
ATOM        12
            1   C1y C    23.2189  -15.4234
            2   C1y C    23.2189  -16.7784
            3   C1y C    22.0287  -14.7356
            4   N1a N    24.4712  -14.5123
            5   C1y C    22.0287  -17.4701
            6   O1a O    24.4977  -17.4459
            7   C1y C    20.8423  -15.4234
            8   O1a O    22.0165  -13.5051
            9   C1y C    20.8423  -16.7784
            10  N1a N    22.0826  -19.0037
            11  O1a O    19.6665  -14.4694
            12  O1a O    19.7052  -17.3495
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C01855                      Compound
NAME        Taxiphyllin;
            (R)-4-Hydroxymandelonitrile beta-D-glucoside
FORMULA     C14H17NO7
MASS        311.1005
REMARK
REACTION    R02709
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      2.4.1.178
DBLINKS     CAS: 21401-21-8
            PubChem: 4972
            ChEBI: 16267
            3DMET: B01509
            NIKKAJI: J480.352C
ATOM        22
            1   C1y C    21.6489  -14.6170
            2   O2a O    23.4717  -13.5737
            3   O2x O    20.4828  -13.9542
            4   C1y C    21.6489  -15.9489
            5   C1c C    25.3584  -14.6307
            6   C1y C    19.3228  -14.6170
            7   C1y C    20.4828  -16.6240
            8   O1a O    22.6628  -16.6240
            9   C8y C    25.3646  -15.9625
            10  C3b C    26.2974  -13.6733
            11  C1y C    19.3228  -15.9489
            12  C1b C    18.1813  -13.9542
            13  O1a O    20.4828  -17.9558
            14  C8x C    24.2107  -16.6314
            15  C8x C    26.5368  -16.6314
            16  N3a N    27.2302  -12.7220
            17  O1a O    18.3213  -16.6240
            18  O1a O    17.1625  -14.8135
            19  C8x C    24.2107  -17.9818
            20  C8x C    26.5368  -17.9818
            21  C8y C    25.3646  -18.6629
            22  O1a O    25.3584  -19.9948
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 2
            15   10  16 3
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 2
            19   15  20 1
            20   19  21 1
            21   21  22 1
            22    7  11 1
            23   20  21 2
///
ENTRY       C01857                      Compound
NAME        Thioacetate;
            Thioacetic acid
FORMULA     C2H4OS
MASS        75.9983
REACTION    R01850
ENZYME      2.3.1.10
DBLINKS     CAS: 507-09-5
            PubChem: 4974
            ChEBI: 16555 26952
            3DMET: B00361
            NIKKAJI: J35.909B
ATOM        4
            1   C5a C    22.1200  -16.5200
            2   C1a C    20.9083  -17.2226
            3   O5a O    22.1200  -15.1214
            4   S1a S    23.3317  -17.2226
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 1
///
ENTRY       C01860                      Compound
NAME        Trichodiene
FORMULA     C15H24
MASS        204.1878
REMARK
REACTION    R02306 R03740
PATHWAY     ko00909  Sesquiterpenoid biosynthesis
ENZYME      4.2.3.6
DBLINKS     CAS: 28624-60-4
            PubChem: 4975
            ChEBI: 15861
            LIPIDMAPS: LMPR0103180001
            KNApSAcK: C00012601
            3DMET: B01510
            NIKKAJI: J17.359B
ATOM        15
            1   C1z C    23.8474  -15.5832
            2   C1z C    21.6092  -15.5832
            3   C2y C    24.6684  -16.7185
            4   C1x C    24.6684  -14.4480
            5   C1a C    23.1290  -14.3646
            6   C1x C    20.9163  -14.3646
            7   C1x C    20.9100  -16.8084
            8   C1a C    22.3590  -16.8462
            9   C1x C    25.9896  -16.2760
            10  C2a C    24.2385  -18.1162
            11  C1x C    25.9961  -14.8970
            12  C1x C    19.4990  -14.3775
            13  C2x C    19.5118  -16.8147
            14  C2y C    18.7998  -15.5960
            15  C1a C    17.4716  -15.6088
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 2
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13   12  14 1
            14   14  15 1
            15    9  11 1
            16   13  14 2
///
ENTRY       C01861                      Compound
NAME        Trithionate;
            (O3S.S.SO3)2-
FORMULA     S3O6
MASS        191.8857
REACTION    R00295 R01930
PATHWAY     ko00920  Sulfur metabolism
ENZYME      1.8.99.3        3.12.1.1
DBLINKS     PubChem: 4976
            ChEBI: 15987
            3DMET: B01511
            NIKKAJI: J2.214.948B
ATOM        9
            1   S4a S     0.8276    0.0000
            2   S3a S     0.0000    0.0000
            3   O1d O     1.6483    0.0000
            4   O1d O     0.8276   -0.8276
            5   O1d O     0.8276    0.8241 #-
            6   S4a S    -0.8241   -0.0034
            7   O1d O    -1.6552    0.0103
            8   O1d O    -0.8241   -0.8241
            9   O1d O    -0.8276    0.8276 #-
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 2
            4     1   5 1
            5     2   6 1
            6     6   7 2
            7     6   8 2
            8     6   9 1
///
ENTRY       C01863                      Compound
NAME        Xanthoaphin
FORMULA     C30H26O10
MASS        546.1526
REACTION    R03742
ENZYME      4.2.1.73
DBLINKS     CAS: 1674-44-8
            PubChem: 4977
            ChEBI: 18073
            NIKKAJI: J244.841F
ATOM        40
            1   C8y C     0.6552    0.3621
            2   C8y C    -0.0069    0.7414
            3   C8y C     0.6552   -0.3897
            4   C8y C     1.3172    0.7379
            5   C8y C    -0.6655    0.3586
            6   C8y C    -0.0069    1.5000
            7   C8y C     0.0034   -0.7621
            8   C1z C     1.3035   -0.7655
            9   C1y C     1.9897    0.3586
            10  C8y C     1.3138    1.5069
            11  C8y C    -0.6655   -0.3897
            12  C1z C    -1.3138    0.7414
            13  C8y C     0.6517    1.8862
            14  C5x C    -0.6655    1.8759
            15  C8y C     0.0069   -1.4690
            16  O2x O     1.9862   -0.3862
            17  C1x C     1.3000   -1.5138
            18  O1a O     1.9483   -1.1379
            19  C1y C     2.6552    0.7448
            20  C1y C     1.9724    1.9000
            21  C8y C    -1.3172   -0.7655
            22  O2x O    -1.9655    0.3690
            23  C1x C    -1.3138    1.5000
            24  O1a O    -1.8483    1.2759
            25  O1a O     0.6483    2.6379
            26  O5x O    -0.6655    2.6276
            27  C8y C    -0.6793   -1.8897
            28  C5x C     0.6172   -1.9138
            29  O2x O     2.6448    1.5207
            30  C1a C     3.3103    0.3759
            31  C1a C     1.9655    2.6483
            32  C1y C    -1.9690   -0.3793
            33  C8y C    -1.3241   -1.5069
            34  O1a O    -0.6862   -2.6379
            35  O5x O     0.6069   -2.6621
            36  C1y C    -2.6172   -0.7448
            37  C1y C    -1.9793   -1.8759
            38  O2x O    -2.6034   -1.4966
            39  C1a C    -3.2621   -0.3621
            40  C1a C    -1.9862   -2.6241
BOND        48
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    8  17 1
            17    8  18 1 #Down
            18    9  19 1
            19   10  20 1
            20   11  21 1
            21   12  22 1 #Up
            22   12  23 1
            23   12  24 1 #Down
            24   13  25 1
            25   14  26 2
            26   15  27 2
            27   15  28 1
            28   19  29 1
            29   19  30 1 #Down
            30   20  31 1 #Up
            31   21  32 1
            32   21  33 2
            33   27  34 1
            34   28  35 2
            35   32  36 1
            36   33  37 1
            37   36  38 1
            38   36  39 1 #Down
            39   37  40 1 #Up
            40    7  11 1
            41    9  16 1 #Up
            42   10  13 1
            43   14  23 1
            44   17  28 1
            45   20  29 1
            46   32  22 1 #Up
            47   27  33 1
            48   37  38 1
///
ENTRY       C01864                      Compound
NAME        Xanthotoxin;
            Methoxsalen;
            O-Methylxanthotoxol;
            8-Methoxypsoralen;
            8-Methoxyfuranocoumarin
FORMULA     C12H8O4
MASS        216.0423
REMARK      Same as: D00139
REACTION    R02982
ENZYME      2.1.1.70
DBLINKS     CAS: 298-81-7
            PubChem: 4978
            ChEBI: 18358
            KNApSAcK: C00000576
            PDB-CCD: 8MO
            3DMET: B00362
            NIKKAJI: J2.983A
ATOM        16
            1   C8y C    24.7100  -21.4900
            2   C8x C    24.7100  -22.8900
            3   C8x C    25.9000  -23.5900
            4   C8y C    27.1600  -22.8900
            5   C8y C    27.1600  -21.4900
            6   O7x O    25.9000  -20.7900
            7   C8x C    28.3500  -23.5900
            8   C8y C    29.5400  -22.8900
            9   C8y C    29.5400  -21.4900
            10  C8y C    28.3500  -20.7900
            11  C8x C    30.8700  -23.3100
            12  C8x C    31.7100  -22.1900
            13  O2x O    30.8700  -21.0700
            14  O6a O    23.5200  -20.7900
            15  O2a O    28.3500  -19.3900
            16  C1a C    29.5400  -18.6900
BOND        18
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16    1  14 2
            17   10  15 1
            18   15  16 1
///
ENTRY       C01865                      Compound
NAME        Zopolrestat
FORMULA     C19H12F3N3O3S
MASS        419.0551
REMARK      Same as: D02328
ENZYME      1.1.1.21 (I)
DBLINKS     CAS: 110703-94-1
            PubChem: 4979
            PDB-CCD: ZST
            NIKKAJI: J360.579E
ATOM        29
            1   C8y C    20.0610  -17.7222
            2   C8y C    20.0553  -19.1263
            3   C8y C    21.2837  -17.0319
            4   C8x C    18.8560  -17.0262
            5   C8y C    21.2662  -19.8342
            6   C8x C    18.8560  -19.8283
            7   N5x N    22.4889  -17.7222
            8   C1b C    21.2720  -15.6339
            9   C8x C    17.6391  -17.7222
            10  N4y N    22.4772  -19.1263
            11  O5x O    21.2603  -21.2265
            12  C8x C    17.6391  -19.1263
            13  C6a C    22.4772  -14.9261
            14  C1b C    23.6881  -19.8342
            15  O6a O    23.6939  -15.6279
            16  O6a O    22.4829  -13.5278
            17  C8y C    24.9048  -19.1322
            18  N5x N    25.0570  -17.7399
            19  S2x S    26.1860  -19.7054
            20  C8y C    26.4200  -17.4474
            21  C8y C    27.1220  -18.6641
            22  C8x C    27.1279  -16.2305
            23  C8x C    28.5200  -18.6641
            24  C8y C    28.5260  -16.2365
            25  C8x C    29.2163  -17.4474
            26  C1d C    29.5145  -15.2420
            27  X   F    30.5045  -14.2520
            28  X   F    28.5450  -14.2752
            29  X   F    30.5277  -16.2522
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26    7  10 1
            27    9  12 1
            28   20  21 2
            29   24  25 1
            30   26  27 1
            31   26  28 1
            32   26  29 1
///
ENTRY       C01866            NRP       Compound
NAME        beta-Lactam
SEQUENCE    0 Aad  1 Cys  2 Val
  GENE      0-2 pcbAB [UP:Q9C1G0]
  ORGANISM  Kallichroma tethys
REMARK
REACTION    R03743
ENZYME      3.5.2.6
DBLINKS     PubChem: 4980
            ChEBI: 35627
///
ENTRY       C01867                      Compound
NAME        tau-Protein
REACTION    R03744
ENZYME      2.7.11.26
DBLINKS     PubChem: 4981
///
ENTRY       C01868                      Compound
NAME        (+)-Sabinone
FORMULA     C10H14O
MASS        150.1045
REMARK
REACTION    R03745
ENZYME      1.1.1.228
DBLINKS     PubChem: 4982
            ChEBI: 15403
            KNApSAcK: C00000828
            NIKKAJI: J2.075.646B
ATOM        11
            1   C1z C    22.2722  -17.3334
            2   C1y C    23.4420  -15.3038
            3   C1x C    23.4420  -16.6490
            4   C1x C    21.1083  -16.6490
            5   C1c C    22.2488  -18.3569
            6   C2y C    22.2722  -14.6313
            7   C5x C    21.1083  -15.3038
            8   C1a C    21.0674  -18.9944
            9   C1a C    23.3895  -18.9887
            10  C2a C    22.2722  -13.2801
            11  O5x O    19.9327  -14.6136
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    2   3 1
            12    6   7 1
///
ENTRY       C01869                      Compound
NAME        (-)-Sympatol;
            (-)-Synephrine
FORMULA     C9H13NO2
MASS        167.0946
DBLINKS     CAS: 614-35-7
            PubChem: 4983
            ChEBI: 119
            NIKKAJI: J56.760D
ATOM        12
            1   C8y C    35.7700  -27.5100
            2   C1c C    35.7700  -28.8400
            3   C8x C    36.9600  -26.8100
            4   C8x C    34.5800  -26.8100
            5   C1b C    34.5800  -29.5400
            6   O1a O    36.9600  -29.5400
            7   C8x C    36.9600  -25.4100
            8   C8x C    34.5800  -25.4100
            9   N1b N    33.3900  -28.8400
            10  C8y C    35.7700  -24.7100
            11  C1a C    32.2000  -30.0300
            12  O1a O    35.7700  -23.3100
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12    8  10 1
///
ENTRY       C01870                      Compound
NAME        (R)-Vicianin
FORMULA     C19H25NO10
MASS        427.1478
REMARK
REACTION    R03642
ENZYME      3.2.1.119
DBLINKS     CAS: 155-57-7
            PubChem: 4984
            ChEBI: 16358
            KNApSAcK: C00001458
            NIKKAJI: J1.645.814G
ATOM        30
            1   C1y C    25.4497  -17.0828
            2   O2x O    24.2529  -16.4024
            3   O2a O    26.7602  -16.3142
            4   C1y C    25.4497  -18.4499
            5   C1y C    23.0621  -17.0828
            6   C1c C    26.7538  -14.6700
            7   C1y C    24.2529  -19.1428
            8   O1a O    26.6341  -19.1428
            9   C1y C    23.0621  -18.4499
            10  C1b C    21.8905  -16.4024
            11  C8y C    25.5758  -13.9832
            12  C3b C    27.9446  -13.9832
            13  O1a O    24.2529  -20.5099
            14  O1a O    22.1312  -19.0980
            15  O2a O    19.5819  -16.3576
            16  C8x C    24.3726  -14.6826
            17  C8x C    25.5758  -12.5973
            18  N3a N    29.1288  -13.2967
            19  C1y C    18.3149  -17.1080
            20  C8x C    23.1882  -13.9832
            21  C8x C    24.3726  -11.9170
            22  C1y C    18.3149  -18.4751
            23  O2x O    17.1181  -16.4213
            24  C8x C    23.1882  -12.5973
            25  C1y C    17.1181  -19.1680
            26  O1a O    19.2656  -19.0980
            27  C1x C    15.9337  -17.1080
            28  C1y C    15.9337  -18.4751
            29  O1a O    17.1181  -20.5351
            30  O1a O    14.7431  -19.1554
BOND        32
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     6   3 1 #Down
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 3
            18   19  15 1 #Up
            19   16  20 2
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1
            27   25  28 1
            28   25  29 1 #Up
            29   28  30 1 #Up
            30    7   9 1
            31   21  24 2
            32   27  28 1
///
ENTRY       C01871                      Compound
NAME        1,4-Dithiane
FORMULA     C4H8S2
MASS        120.0067
DBLINKS     CAS: 505-29-3
            PubChem: 4985
            ChEBI: 540
            NIKKAJI: J6.222G
ATOM        6
            1   C1x C    20.9141  -15.4681
            2   C1x C    20.9141  -16.8719
            3   S2x S    22.1137  -14.7726
            4   S2x S    22.1137  -17.5802
            5   C1x C    23.3324  -15.4681
            6   C1x C    23.3324  -16.8719
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 1
///
ENTRY       C01872                      Compound
NAME        1-Haloalkane
FORMULA     CH2XR
REACTION    R02337
ENZYME      3.8.1.5
DBLINKS     PubChem: 4986
ATOM        3
            1   C1b C    22.1200  -15.8397
            2   X   X    23.3312  -16.5419
            3   R   R    20.9088  -16.5419
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C01873                      Compound
NAME        2,5-Arabinan
DBLINKS     PubChem: 4987
///
ENTRY       C01874                      Compound
NAME        2-Iodophenol
FORMULA     C6H5IO
MASS        219.9385
REACTION    R03746
ENZYME      2.1.1.26
DBLINKS     CAS: 533-58-4
            PubChem: 4988
            ChEBI: 16706
            3DMET: B00363
            NIKKAJI: J53.758F
ATOM        8
            1   C8y C    21.5332  -15.4344
            2   C8y C    22.7540  -16.1309
            3   C8x C    20.3316  -16.1309
            4   O1a O    21.5332  -14.0410
            5   C8x C    22.7540  -17.5373
            6   X   I    23.9557  -15.4279
            7   C8x C    20.3316  -17.5373
            8   C8x C    21.5332  -18.2466
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   8 2
///
ENTRY       C01875                      Compound
NAME        2-Undecanone;
            Undecan-2-one;
            Methyl nonyl ketone;
            2-Hendecanone
FORMULA     C11H22O
MASS        170.1671
REMARK
REACTION    R03747
ENZYME      4.1.1.56
DBLINKS     CAS: 112-12-9
            PubChem: 4989
            ChEBI: 17700
            LIPIDMAPS: LMFA12000002
            KNApSAcK: C00030758
            PDB-CCD: UOC
            3DMET: B00364
            NIKKAJI: J5.119E
ATOM        12
            1   C1b C    23.3521  -15.1459
            2   C1b C    22.1341  -15.8419
            3   C1b C    24.5637  -15.8419
            4   C1b C    20.9224  -15.1459
            5   C1b C    25.7751  -15.1459
            6   C1b C    19.7044  -15.8419
            7   C5a C    26.9933  -15.8419
            8   C1b C    18.4928  -15.1459
            9   C1a C    26.9933  -17.5270
            10  O5a O    28.2048  -15.1459
            11  C1b C    17.2812  -15.8419
            12  C1a C    16.0632  -15.1459
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
///
ENTRY       C01876                      Compound
NAME        3-Oxosteroid
FORMULA     C19H30O
MASS        274.2297
REACTION    R03748
ENZYME      1.3.99.4
DBLINKS     PubChem: 4990
            ChEBI: 47788
            NIKKAJI: J2.734.010E
ATOM        20
            1   C1y C    22.2671  -16.2036
            2   C1y C    23.4822  -16.9059
            3   C1z C    21.0585  -16.9124
            4   C1x C    22.2545  -14.7924
            5   C1y C    24.7035  -16.1910
            6   C1x C    23.4249  -18.3805
            7   C1y C    21.0585  -18.3045
            8   C1x C    19.8561  -16.2225
            9   C1a C    21.0521  -15.5329
            10  C1x C    23.4758  -14.0837
            11  C1z C    24.7097  -14.7797
            12  C1x C    26.0387  -16.6213
            13  C1x C    22.2798  -19.0006
            14  C1x C    19.8561  -19.0070
            15  C1x C    18.6601  -16.9124
            16  C1x C    26.0514  -14.3494
            17  C1a C    24.7035  -13.4002
            18  C1x C    26.8677  -15.5011
            19  C5x C    18.6601  -18.3045
            20  O5x O    17.4640  -18.9879
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 2
            20    7  13 1
            21   10  11 1
            22   15  19 1
            23   16  18 1
///
ENTRY       C01877                      Compound
NAME        4-Oxoproline;
            4-Oxo-L-proline
FORMULA     C5H7NO3
MASS        129.0426
REACTION    R03290 R03292 R07146
PATHWAY     ko00330  Arginine and proline metabolism
ENZYME      1.1.1.104
DBLINKS     PubChem: 4991
            ChEBI: 37011
            PDB-CCD: DPL
            3DMET: B04819
            NIKKAJI: J205.723I
ATOM        9
            1   C1y C    27.5909  -21.5585
            2   C1x C    26.2709  -20.9909
            3   N1x N    27.5909  -22.9316
            4   C6a C    28.8254  -20.8324
            5   C5x C    25.3665  -22.0338
            6   C1x C    26.1500  -23.2945
            7   O6a O    30.0728  -21.5453
            8   O6a O    28.8254  -19.4310
            9   O5x O    24.1982  -22.0734
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5   6 1
///
ENTRY       C01879                      Compound
NAME        5-Oxoproline;
            Pyroglutamic acid;
            5-Pyrrolidone-2-carboxylic acid;
            Pyroglutamate;
            5-Oxo-L-proline;
            L-Pyroglutamic acid;
            L-5-Pyrrolidone-2-carboxylic acid
FORMULA     C5H7NO3
MASS        129.0426
REACTION    R00251 R02743 R03749 R08910
PATHWAY     ko00480  Glutathione metabolism
ENZYME      2.3.2.4         2.3.2.-         3.5.2.9
DBLINKS     CAS: 98-79-3
            PubChem: 4992
            KNApSAcK: C00007403
            PDB-CCD: PCA
            3DMET: B00365
            NIKKAJI: J4.959J
ATOM        9
            1   C1y C    22.6844  -15.8870
            2   N1x N    21.5645  -16.5363
            3   C1x C    22.6844  -14.5886
            4   C6a C    23.8100  -16.5363
            5   C5x C    20.4508  -15.8870
            6   C1x C    20.4508  -14.5886
            7   O6a O    23.8042  -18.1788
            8   O6a O    24.9298  -15.8811
            9   O5x O    19.3251  -16.5304
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5   6 1
///
ENTRY       C01880                      Compound
NAME        epsilon-Caprolactone;
            6-Hexanolide;
            1-Oxa-2-oxocycloheptane;
            2-Oxepanone;
            Hexano-6-lactone
FORMULA     C6H10O2
MASS        114.0681
REACTION    R02231 R03751
PATHWAY     ko00930  Caprolactam degradation
ENZYME      1.14.13.22      3.1.1.17
DBLINKS     CAS: 502-44-3
            PubChem: 4993
            ChEBI: 17915
            3DMET: B00366
            NIKKAJI: J1.566K
ATOM        8
            1   C7x C    28.9217  -16.1251
            2   C1x C    27.6576  -16.7162
            3   O7x O    30.1800  -16.7454
            4   O6a O    28.9334  -14.7264
            5   C1x C    27.3299  -18.0798
            6   C1x C    30.4784  -18.1149
            7   C1x C    28.1902  -19.1860
            8   C1x C    29.5947  -19.1918
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   8 1
///
ENTRY       C01881                      Compound
NAME        7-Oxosteroid
FORMULA     C19H30O
MASS        274.2297
REACTION    R03753
ENZYME      1.1.1.201
DBLINKS     PubChem: 4994
            ChEBI: 47789
            NIKKAJI: J2.734.734G
ATOM        20
            1   C1y C    16.3482  -14.0621
            2   C1y C    17.0643  -14.4747
            3   C1z C    15.6353  -14.4816
            4   C1x C    16.3413  -13.2306
            5   C1y C    17.7841  -14.0552
            6   C5x C    17.0712  -15.3448
            7   C1y C    15.6353  -15.2992
            8   C1x C    14.9260  -14.0766
            9   C1a C    15.6319  -13.6674
            10  C1x C    17.0609  -12.8152
            11  C1z C    17.7875  -13.2237
            12  C1x C    18.5699  -14.3105
            13  C1x C    16.3516  -15.7112
            14  O5x O    17.7626  -15.7637
            15  C1x C    14.9260  -15.7189
            16  C1x C    14.2201  -14.4816
            17  C1x C    18.5768  -12.9725
            18  C1a C    17.7841  -12.4095
            19  C1x C    19.0592  -13.6501
            20  C1x C    14.2201  -15.2992
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   15  20 1
            20    7  13 1
            21   10  11 1
            22   16  20 1
            23   17  19 1
///
ENTRY       C01882                      Compound
NAME        ADP-D-ribose
FORMULA     C15H23N5O14P2
MASS        559.0717
DBLINKS     PubChem: 4995
            ChEBI: 16864
            NIKKAJI: J2.734.735E
ATOM        36
            1   N4y N    34.9517  -20.9432
            2   C8y C    33.6526  -20.5208
            3   C1y C    34.0814  -23.2450
            4   C8x C    35.7525  -19.8336
            5   C8y C    33.6526  -19.1462
            6   N5x N    32.4482  -21.2082
            7   O2x O    32.9463  -22.4252
            8   C1y C    33.6652  -24.5314
            9   N5x N    34.9579  -18.7362
            10  C8y C    32.4608  -18.4461
            11  C8x C    31.2879  -20.4577
            12  C1y C    31.8365  -23.2198
            13  C1y C    32.2717  -24.5314
            14  O1a O    34.4788  -25.6350
            15  N5x N    31.2564  -19.1335
            16  N1a N    32.4734  -17.0715
            17  C1b C    30.5312  -22.8162
            18  O1a O    31.4898  -25.6476
            19  O2b O    29.1629  -22.8162
            20  P1b P    27.7881  -22.8162
            21  O2c O    26.4198  -22.8162
            22  O1c O    27.7881  -24.1909
            23  O1c O    27.7881  -21.4478
            24  P1b P    25.0450  -22.8162
            25  O2b O    23.6704  -22.8224
            26  O1c O    25.0450  -24.1909
            27  O1c O    25.0450  -21.4478
            28  C1y C    22.3524  -23.2450
            29  O2x O    21.2237  -22.4188
            30  C1y C    21.9552  -24.5314
            31  C1y C    20.1327  -23.2198
            32  C1y C    20.5615  -24.5314
            33  O1a O    22.7560  -25.6350
            34  C1b C    18.8274  -22.8036
            35  O1a O    19.7734  -25.6476
            36  O1a O    18.5373  -21.4604
BOND        39
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   28  25 1 #Down
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Down
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   34  36 1
            36    5   9 1
            37   11  15 1
            38   12  13 1
            39   31  32 1
///
ENTRY       C01883                      Compound
NAME        Acetic ester;
            Acetyl ester
FORMULA     C2H3O2R
REACTION    R00627 R00628
ENZYME      2.3.1.84        3.1.1.6
DBLINKS     PubChem: 4996
            ChEBI: 47622
ATOM        5
            1   C7a C    21.4977  -16.5200
            2   O7a O    22.7068  -17.2210
            3   C1a C    20.2823  -17.2210
            4   O6a O    21.4977  -15.1881
            5   R   R    23.9156  -16.5200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C01884                      Compound
NAME        Acyldolichol
FORMULA     C21H35O2R(C5H8)n
REMARK
REACTION    R04227
ENZYME      2.3.1.83
DBLINKS     PubChem: 4997
            ChEBI: 16030
ATOM        29
            1   C1b C    38.5700  -14.9800
            2   C1b C    37.5200  -15.6800
            3   C2c C    36.2600  -14.9800
            4   C1a C    36.2600  -13.5800
            5   C1b C    35.0700  -17.0800
            6   C2b C    35.0700  -15.6800
            7   C1b C    34.0200  -17.7100
            8   C1c C    32.7600  -17.0100
            9   C1a C    32.7600  -15.6100
            10  C1b C    31.5700  -19.1100
            11  C1b C    31.5700  -17.7100
            12  O7a O    30.3100  -19.9500
            13  C1a C    52.2900  -15.6800
            14  C2c C    51.0300  -14.9800
            15  C2b C    49.7700  -15.6800
            16  C1a C    51.0300  -13.5800
            17  C1b C    48.5100  -14.9800
            18  C1b C    47.3200  -15.6800
            19  C2c C    46.0600  -14.9800
            20  C2b C    44.8000  -15.6800
            21  C1a C    46.0600  -13.5800
            22  C1b C    43.5400  -14.9800
            23  C1b C    42.3500  -15.6800
            24  C2c C    41.0900  -14.9800
            25  C2b C    39.8300  -15.6800
            26  C1a C    41.0900  -13.5800
            27  C7a C    29.0976  -19.2500
            28  O6a O    29.0976  -17.8500
            29  R   R    27.8851  -19.9500
BOND        28
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   17  18 1
            13   18  19 1
            14   19  20 2
            15   19  21 1
            16   20  22 1
            17   15  17 1
            18   13  14 1
            19   14  15 2
            20   22  23 1
            21   23  24 1
            22   24  25 2
            23   24  26 1
            24   25   1 1
            25   14  16 1
            26   12  27 1
            27   27  28 2
            28   27  29 1
BRACKET     1    34.7900  -18.2000   34.7900  -12.9500
            1    37.8000  -12.9500   37.8000  -18.2000
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C01885                      Compound
NAME        1-Acylglycerol;
            Glyceride;
            Monoglyceride;
            Monoacylglycerol;
            1-Monoacylglycerol
FORMULA     C4H7O4R
REMARK
REACTION    R01351 R02687 R02692 R02693 R02757 R03755 R03756 R05209
            R07293
PATHWAY     ko00561  Glycerolipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.22        2.3.1.73        2.7.1.94        3.1.1.3
            3.1.1.23        3.1.1.79
DBLINKS     PubChem: 4998
            ChEBI: 17408 35759
            LIPIDMAPS: LMGL01010000
ATOM        9
            1   C1c C    24.2396  -16.5102
            2   C1b C    24.2336  -15.1118
            3   C1b C    24.2336  -17.9146
            4   O1a O    22.8410  -16.5044
            5   O7a O    25.6322  -15.1118
            6   O1a O    25.6322  -17.9146
            7   C7a C    27.0364  -15.1118
            8   O6a O    27.0247  -13.7132
            9   R   R    28.4350  -15.1118
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 2
            8     7   9 1
///
ENTRY       C01887                      Compound
NAME        Alkylnitrile
FORMULA     CNR
DBLINKS     PubChem: 5000
ATOM        3
            1   C3b C    22.3070  -16.1199
            2   N3a N    23.4211  -15.6408
            3   R   R    20.8476  -16.7438
BOND        2
            1     1   2 3
            2     1   3 1
///
ENTRY       C01888                      Compound
NAME        Aminoacetone;
            1-Amino-2-propanone
FORMULA     C3H7NO
MASS        73.0528
REACTION    R02529 R03758 R03759
PATHWAY     ko00260  Glycine, serine and threonine metabolism
ENZYME      1.1.1.75        1.4.3.4         1.4.3.21
DBLINKS     CAS: 298-08-8
            PubChem: 5001
            ChEBI: 17906
            3DMET: B00367
            NIKKAJI: J38.126H
ATOM        5
            1   C5a C    21.4977  -16.5200
            2   C1b C    22.7068  -17.2210
            3   C1a C    20.2823  -17.2210
            4   O5a O    21.4977  -15.1181
            5   N1a N    23.9156  -16.5200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C01889                      Compound
NAME        Arabinoxylan
FORMULA     (C10H16O8)n
DBLINKS     CAS: 9040-27-1
            PubChem: 5002
ATOM        20
            1   C1y C    36.8900  -22.8200
            2   C1y C    38.2200  -23.5900
            3   C1x C    36.8900  -21.2800
            4   O1a O    35.7700  -23.5200
            5   C1y C    39.5500  -22.8200
            6   O2a O    38.2200  -25.0600
            7   O2x O    38.2200  -20.5800
            8   Z   *    32.6200  -23.5200
            9   C1x C    39.5500  -21.2800
            10  O1a O    40.8100  -23.5900
            11  Z   *    42.1400  -20.6500
            12  C1y C    37.0300  -25.7600
            13  C1y C    35.2100  -27.0900
            14  C1y C    36.6100  -27.0900
            15  O2x O    35.9100  -24.9200
            16  C1y C    34.7900  -25.7600
            17  O1a O    37.5999  -28.0799
            18  O1a O    34.2201  -28.0799
            19  C1b C    33.5776  -25.0600
            20  O1a O    32.3651  -25.7600
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    9  11 1 #Up
            11    7   9 1
            12   12   6 1 #Up
            13   13  14 1
            14   14  12 1
            15   12  15 1
            16   15  16 1
            17   13  16 1
            18   14  17 1 #Down
            19   13  18 1 #Up
            20   16  19 1 #Down
            21   19  20 1
BRACKET     1    34.0900  -24.1500   34.0900  -22.6800
            1    40.3900  -20.4400   40.3900  -21.9100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   9  10  12  13  14  15  16  17  18
            1   19  20
  REPEAT    1
///
ENTRY       C01890                      Compound
NAME        Arylalkylamine;
            Aralkylamine
FORMULA     NH2R
COMMENT     R=arylalkyl group
REACTION    R04727
ENZYME      3.5.1.76
DBLINKS     PubChem: 5003
            ChEBI: 18000
ATOM        2
            1   R   R    11.4042   -9.5167
            2   N1a N    12.1186   -9.1042
BOND        1
            1     1   2 1
///
ENTRY       C01892                      Compound
NAME        Asparagusate;
            Asparagusic acid
FORMULA     C4H6O2S2
MASS        149.9809
REACTION    R03761
ENZYME      1.8.1.11
DBLINKS     CAS: 2224-02-4
            PubChem: 5005
            ChEBI: 18091
            KNApSAcK: C00000304
            3DMET: B00368
            NIKKAJI: J13.270E
ATOM        8
            1   C1y C    22.2979  -16.3479
            2   C6a C    21.3458  -15.3251
            3   C1x C    23.6873  -16.1742
            4   C1x C    22.0276  -17.7115
            5   O6a O    21.7640  -13.9871
            6   O6a O    19.9885  -15.6402
            7   S3x S    24.2790  -17.4543
            8   S3x S    23.2435  -18.4062
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   8 1
///
ENTRY       C01893                      Compound
NAME        Biotin amide
FORMULA     C10H17N3O2S
MASS        243.1041
REACTION    R01076
ENZYME      3.5.1.12
DBLINKS     CAS: 6929-42-6
            PubChem: 5006
            ChEBI: 16615
            NIKKAJI: J2.734.777K
ATOM        16
            1   C1y C    24.6120  -21.8944
            2   C1y C    23.1885  -21.9009
            3   C1y C    25.0542  -23.2465
            4   N1x N    25.0411  -20.5422
            5   N1x N    22.7528  -20.5552
            6   C1x C    22.7659  -23.2596
            7   S2x S    23.9100  -24.0720
            8   C1b C    26.4715  -23.2529
            9   C5x C    23.8839  -19.7231
            10  C1b C    27.7000  -23.9552
            11  O5x O    23.8710  -18.5889
            12  C1b C    28.9222  -23.2401
            13  C1b C    30.1508  -23.9422
            14  C5a C    31.3664  -23.2271
            15  N1a N    31.3534  -21.8164
            16  O5a O    32.5949  -23.9291
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16    5   9 1
            17    6   7 1
///
ENTRY       C01894                      Compound
NAME        Biotinyl-CoA
FORMULA     C31H50N9O18P3S2
MASS        993.1928
REACTION    R01075 R03762
PATHWAY     ko00780  Biotin metabolism
ENZYME      6.2.1.11
DBLINKS     PubChem: 5007
            ChEBI: 15516
            3DMET: B04820
            NIKKAJI: J2.734.787H
ATOM        63
            1   N4y N    23.0997  -18.1123
            2   C1y C    22.5503  -20.3886
            3   C8y C    20.8091  -18.1123
            4   C8x C    23.0997  -16.7920
            5   O2x O    21.4728  -19.6034
            6   C1y C    22.1577  -21.6159
            7   C8y C    20.8091  -16.7920
            8   N5x N    19.6604  -18.7830
            9   N5x N    21.9508  -16.1214
            10  C1y C    20.4025  -20.3670
            11  C1y C    20.8234  -21.6159
            12  O1a O    22.9285  -22.6791
            13  C8y C    19.6604  -16.1357
            14  C8x C    18.5258  -18.1123
            15  C1b C    19.1752  -19.9817
            16  O2b O    20.1527  -22.5576
            17  N5x N    18.5258  -16.7920
            18  N1a N    19.6532  -14.8227
            19  O2b O    17.3912  -20.8308
            20  P1b P    18.7541  -22.5506
            21  P1b P    15.3005  -20.8523
            22  O1c O    18.8540  -21.3017
            23  O1c O    17.4769  -22.5791
            24  O1c O    18.7470  -23.8636
            25  O2c O    15.2933  -23.6281
            26  O1c O    15.3076  -19.5323
            27  O1c O    13.9803  -20.8308
            28  P1b P    15.3076  -26.2967
            29  O2b O    16.6704  -26.2682
            30  O1c O    15.2790  -27.8452
            31  O1c O    13.9876  -26.2754
            32  C1b C    17.7980  -25.6188
            33  C1d C    18.9324  -26.2682
            34  C1c C    20.0671  -25.6188
            35  C1a C    18.9540  -27.4313
            36  C1a C    18.9540  -24.9694
            37  C5a C    21.2017  -26.2682
            38  O1a O    20.0671  -24.3060
            39  N1b N    22.3363  -25.6188
            40  O5a O    21.2017  -27.5811
            41  C1b C    23.4707  -26.2682
            42  C1b C    24.6053  -25.6188
            43  C5a C    25.7399  -26.2682
            44  N1b N    26.8673  -25.6118
            45  O5a O    25.7399  -27.5811
            46  C1b C    28.0019  -26.2682
            47  C1b C    29.1365  -25.6118
            48  S2a S    30.2709  -26.2682
            49  C5a C    31.4056  -25.6188
            50  C1b C    32.5402  -26.2754
            51  O5a O    31.4271  -24.4987
            52  C1b C    33.6748  -25.6260
            53  C1b C    34.8022  -26.2897
            54  C1b C    35.9438  -25.6403
            55  C1y C    37.2498  -25.6331
            56  C1y C    37.6634  -24.3844
            57  S2x S    38.3200  -26.4039
            58  C1y C    38.9837  -24.3915
            59  N1x N    37.2641  -23.1286
            60  C1x C    39.3690  -25.6403
            61  N1x N    39.3833  -23.1428
            62  C5x C    38.3414  -22.3722
            63  O5x O    38.3486  -21.0592
BOND        67
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   55  54 1 #Up
            55   55  56 1
            56   55  57 1
            57   56  58 1
            58   56  59 1
            59   57  60 1
            60   58  61 1
            61   59  62 1
            62   62  63 2
            63    7   9 1
            64   10  11 1
            65   14  17 1
            66   58  60 1
            67   61  62 1
///
ENTRY       C01895            PKNRP     Compound
NAME        Bleomycin B2
FORMULA     C55H84N20O21S2
MASS        1424.5561
SEQUENCE    0 Ser  1 Asn  2 Asn  3 His  4 Ala  5 Man  6 Thr  7 beta-Ala  8 Cys
            9 Cys
  GENE      0-1 blmVI [UP:Q9FB23]; 1 blmV [UP:Q9FB22]; 2-3 blmX [UP:Q9FB27];
            4 blmIX [UP:Q9FB26]; 5 blmVIII [UP:Q9FB25]; 6 blmVII [UP:Q9FB24];
            7-8 blmIV [UP:Q9FB18]; 9 blmIII [UP:Q9FB17]
  ORGANISM  Streptomyces verticillus
REMARK
COMMENT     Comonent of Bleomycin B [CPD:C15775]
            Source: Streptomyces verticillus [TAX:29309]
PATHWAY     map01054  Nonribosomal peptide structures
DBLINKS     CAS: 9060-10-0
            PubChem: 5008
            LIPIDMAPS: LMPK14000002
            KNApSAcK: C00018853
            PDB-CCD: BLB
            3DMET: B01512
            NIKKAJI: J25.637D
ATOM        98
            1   C1c C    31.7425  -16.7740
            2   C5a C    32.9313  -16.0747
            3   N1b N    34.1199  -16.7740
            4   C1c C    31.7425  -18.1723
            5   O1a O    30.5538  -18.8716
            6   C1a C    32.9313  -18.8716
            7   O5a O    32.9313  -14.6762
            8   C1b C    35.3086  -16.0747
            9   C1c C    23.4918  -19.4310
            10  C5a C    24.6804  -18.7318
            11  N1b N    25.7990  -19.4310
            12  O5a O    24.6804  -17.3334
            13  C1c C    26.9877  -18.7318
            14  C1c C    26.9877  -16.7740
            15  C1c C    28.1766  -16.0747
            16  O1a O    25.7990  -16.0747
            17  C5a C    29.3652  -16.7740
            18  N1b N    30.5538  -16.0747
            19  O5a O    29.3652  -18.1723
            20  C1a C    28.1766  -14.6762
            21  C1a C    28.1766  -19.4310
            22  N5x N    18.6671  -15.2356
            23  C8y C    18.6671  -16.6341
            24  C8y C    19.8558  -17.3334
            25  C8y C    21.1145  -16.6341
            26  N5x N    21.1145  -15.2356
            27  C8y C    19.8558  -14.5364
            28  C1c C    19.8558  -13.1380
            29  N1a N    17.4784  -17.3334
            30  C5a C    22.3031  -17.3334
            31  N1b N    21.0445  -12.4386
            32  C1b C    22.2331  -13.1380
            33  C1c C    23.4218  -12.4386
            34  C5a C    24.6105  -13.1380
            35  N1a N    23.4218  -11.0403
            36  N1a N    25.7990  -12.4386
            37  O5a O    24.6105  -14.5364
            38  O5a O    23.4918  -16.6341
            39  N1b N    22.3031  -18.7318
            40  C1a C    19.8558  -18.7318
            41  C1b C    18.6671  -12.4386
            42  C5a C    17.4784  -13.1380
            43  N1a N    16.2897  -12.4386
            44  O5a O    17.4784  -14.5364
            45  C1b C    36.4972  -16.7740
            46  C8y C    36.4972  -18.1723
            47  S2x S    35.3786  -19.0114
            48  C8x C    35.7980  -20.3399
            49  C8y C    37.2664  -20.3399
            50  N5x N    37.6860  -19.0114
            51  C1c C    23.4918  -20.8294
            52  O2a O    22.3031  -21.5286
            53  C1y C    21.0445  -20.8994
            54  O2x O    19.8558  -20.2000
            55  C1y C    18.5973  -20.8994
            56  C1y C    18.5973  -22.2979
            57  C1y C    19.8558  -22.9970
            58  C1y C    21.0445  -22.2979
            59  C1b C    17.4085  -20.2000
            60  O1a O    16.2199  -20.8994
            61  O1a O    17.4085  -22.9970
            62  O1a O    19.8558  -24.3255
            63  O2a O    22.2331  -22.9970
            64  C1y C    22.2331  -24.3255
            65  O2x O    21.0445  -25.0248
            66  C1y C    21.0445  -26.4233
            67  C1y C    22.2331  -27.1223
            68  C1y C    23.4918  -26.4233
            69  C1y C    23.4918  -25.0248
            70  C1b C    19.8558  -27.1223
            71  O1a O    22.2331  -28.5207
            72  O7a O    24.8901  -27.1223
            73  O1a O    24.6804  -24.3255
            74  C8y C    24.6804  -21.5286
            75  N5x N    24.6804  -22.9270
            76  C8x C    25.9391  -23.3465
            77  N4x N    26.7781  -22.2278
            78  C8x C    25.9391  -21.1092
            79  S2x S    37.1411  -22.6821
            80  C8y C    37.9657  -21.5509
            81  C8x C    37.9629  -23.8136
            82  C8y C    39.2931  -23.3816
            83  N5x N    39.2933  -21.9833
            84  C5a C    40.5039  -24.0813
            85  N1b N    41.7152  -23.3821
            86  O5a O    40.5041  -25.5140
            87  C7a C    26.3166  -26.4331
            88  N1a N    27.4969  -27.1273
            89  O6a O    26.3285  -25.0254
            90  O1a O    18.6391  -26.4331
            91  C1b C    41.7155  -21.9842
            92  C1b C    42.9370  -21.2793
            93  C1b C    42.9370  -19.8791
            94  C1b C    41.7118  -19.1716
            95  N1b N    41.7118  -17.7713
            96  C2c C    40.5159  -17.0810
            97  N1a N    40.5159  -15.6808
            98  N2a N    39.3181  -17.7727
BOND        103
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1 #Up
            5     4   6 1
            6     2   7 2
            7     3   8 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11   11  13 1
            12   13  14 1
            13   14  15 1
            14   14  16 1 #Up
            15   15  17 1
            16   17  18 1
            17   17  19 2
            18   15  20 1 #Down
            19   13  21 1 #Up
            20   22  23 2
            21   23  24 1
            22   24  25 2
            23   25  26 1
            24   26  27 2
            25   22  27 1
            26   27  28 1
            27   23  29 1
            28   25  30 1
            29   28  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   33  35 1 #Down
            34   34  36 1
            35   34  37 2
            36   30  38 2
            37   30  39 1
            38   24  40 1
            39   41  42 1
            40   28  41 1 #Down
            41   42  43 1
            42   42  44 2
            43    9  39 1 #Down
            44    1  18 1 #Down
            45    8  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 2
            50   49  50 1
            51   46  50 2
            52    9  51 1
            53   53  52 1 #Up
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   53  58 1
            60   55  59 1 #Down
            61   59  60 1
            62   56  61 1 #Down
            63   57  62 1 #Up
            64   58  63 1 #Up
            65   64  63 1 #Down
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   64  69 1
            72   66  70 1 #Up
            73   67  71 1 #Down
            74   68  72 1 #Up
            75   69  73 1 #Up
            76   51  74 1
            77   74  75 1
            78   75  76 2
            79   76  77 1
            80   77  78 1
            81   74  78 2
            82   51  52 1 #Down
            83   79  80 1
            84   49  80 1
            85   79  81 1
            86   81  82 2
            87   82  83 1
            88   80  83 2
            89   82  84 1
            90   84  85 1
            91   84  86 2
            92   72  87 1
            93   87  88 1
            94   87  89 2
            95   70  90 1
            96   85  91 1
            97   91  92 1
            98   92  93 1
            99   93  94 1
            100  94  95 1
            101  95  96 1
            102  96  97 1
            103  96  98 2
///
ENTRY       C01897                      Compound
NAME        Camptothecin
FORMULA     C20H16N2O4
MASS        348.111
REMARK
COMMENT     Source: Camptotheca acuminata [TAX:16922]
            semisynthetic
REACTION    R08490
PATHWAY     map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
            map07042  Antineoplastics - agents from natural products
ENZYME      5.99.1.2 (I)
DBLINKS     CAS: 7689-03-4
            PubChem: 5009
            ChEBI: 27656
            KNApSAcK: C00002145
            PDB-CCD: EHD
            3DMET: B01513
            NIKKAJI: J2.266G
ATOM        26
            1   C8y C    26.7133  -17.2830
            2   C8x C    25.0945  -19.5423
            3   C8y C    27.2893  -18.5475
            4   O5x O    27.5618  -16.1017
            5   C8y C    26.4818  -19.6745
            6   C1x C    28.6754  -18.6789
            7   C1z C    27.0511  -20.9461
            8   O7x O    29.2449  -19.9432
            9   C7x C    28.4298  -21.0508
            10  C1b C    25.6074  -20.7855
            11  O6a O    29.0442  -22.4230
            12  C1a C    24.7459  -21.9648
            13  C8y C    24.5183  -18.2706
            14  N4y N    25.3255  -17.1384
            15  C1x C    24.5004  -16.0191
            16  C8y C    23.1892  -17.8513
            17  C8y C    23.1800  -16.4636
            18  C8x C    21.9772  -15.7849
            19  N5x N    21.9959  -18.5533
            20  C8y C    20.7932  -17.8745
            21  C8y C    20.7770  -16.4911
            22  C8x C    19.5781  -15.8074
            23  C8x C    18.3882  -16.5070
            24  C8x C    18.3973  -17.8903
            25  C8x C    19.5963  -18.5740
            26  O1a O    26.6888  -22.2984
BOND        30
            1    10  12 1
            2     3   5 2
            3     8   9 1
            4    14   1 1
            5    13   2 2
            6    13  14 1
            7    14  15 1
            8    15  17 1
            9    16  13 1
            10    1   3 1
            11    1   4 2
            12    2   5 1
            13    3   6 1
            14   16  17 1
            15   17  18 2
            16   18  21 1
            17   20  19 1
            18   19  16 2
            19    5   7 1
            20    6   8 1
            21    7   9 1
            22    7  10 1 #Down
            23    9  11 2
            24   20  21 2
            25   21  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 2
            29   25  20 1
            30    7  26 1 #Up
///
ENTRY       C01898                      Compound
NAME        Cellodextrin
DBLINKS     PubChem: 5010
///
ENTRY       C01901                      Compound
NAME        Cucurbitacin
FORMULA     C31H43O8R
REMARK
REACTION    R03763 R03764
ENZYME      1.3.1.5
DBLINKS     PubChem: 5011
            LipidBank: SST0171 SST0173
            NIKKAJI: J8.336D J8.359C
ATOM        40
            1   C1z C     0.0241   -0.4690
            2   C1z C     0.0276    0.3000
            3   C1y C    -0.6414   -0.8586
            4   C1x C     1.3552   -0.4759
            5   C1a C     0.0241   -1.2172
            6   C1y C     0.6897    0.6828
            7   C1x C    -0.6448    0.6793
            8   C1a C     0.0241    1.2138
            9   C1z C    -1.3035   -0.4759
            10  C1x C    -0.6345   -1.6241
            11  C1y C     1.3586    0.2931
            12  C1d C     0.6897    1.4345
            13  C5x C    -1.3103    0.2897
            14  C1y C    -1.9621   -0.8621
            15  R   R    -1.8724    0.1276
            16  C2x C    -1.2966   -2.0000
            17  O1a O     2.0586    0.6966
            18  C5a C     1.3345    1.8138
            19  C1a C    -0.0966    1.8690
            20  O1a O     0.6793    2.2931
            21  O5x O    -1.9621    0.6621
            22  C2y C    -1.9621   -1.6207
            23  C1x C    -2.6172   -0.4862
            24  C2b C     1.9862    1.4345
            25  O5a O     1.3345    2.5621
            26  C1z C    -2.6172   -2.0035
            27  C1y C    -3.2690   -0.8621
            28  C2b C     2.6379    1.8069
            29  C5x C    -3.2690   -1.6207
            30  C1a C    -3.1552   -2.5345
            31  C1a C    -2.0759   -2.5724
            32  O1a O    -3.9172   -0.4862
            33  C1d C     3.2828    1.4276
            34  O5x O    -3.9207   -1.9931
            35  O7a O     3.2897    0.6379
            36  C1a C     3.9345    1.8000
            37  C1a C     3.9276    1.0552
            38  C7a C     3.2897   -0.0517
            39  C1a C     3.9448   -0.4172
            40  O6a O     2.6448   -0.4379
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1
            33   29  34 2
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37   35  38 1
            38   38  39 1
            39   38  40 2
            40    6  11 1
            41    9  13 1
            42   16  22 2
            43   27  29 1
///
ENTRY       C01902                      Compound
NAME        Cycloartenol;
            9beta,19-Cyclo-24-lanosten-3beta-ol
FORMULA     C30H50O
MASS        426.3862
REMARK
REACTION    R03200 R03765 R05760 R07481
PATHWAY     ko00100  Steroid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.41        2.1.1.142       5.4.99.8
DBLINKS     CAS: 469-38-5
            PubChem: 5012
            ChEBI: 17030
            LipidBank: SST9083
            KNApSAcK: C00003650
            3DMET: B01514
            NIKKAJI: J11.335B
ATOM        31
            1   C1z C     7.9491   -7.0094
            2   C1z C     7.2319   -7.4121
            3   C1y C     8.6208   -7.3680
            4   C1x C     7.2250   -6.5921
            5   C1x C     7.9560   -6.1893
            6   C1y C     7.2284   -8.2355
            7   C1x C     6.5223   -7.0059
            8   C1z C     9.3581   -7.0059
            9   C1x C     8.6518   -8.2389
            10  C1x C     8.6656   -5.7824
            11  C1x C     7.9422   -8.6492
            12  C1z C     6.5223   -8.6458
            13  C1x C     5.8126   -7.4121
            14  C1z C     9.3719   -6.1997
            15  C1x C    10.7738   -7.0335
            16  C1a C     9.3443   -7.7466
            17  C1y C     5.8126   -8.2355
            18  C1y C    10.0815   -5.7997
            19  C1a C     9.3650   -5.3797
            20  C1x C    10.7842   -6.2169
            21  O1a O     5.1030   -8.6458
            22  C1c C    10.0918   -4.9797
            23  C1b C    10.8083   -4.5805
            24  C1a C     9.3891   -4.5632
            25  C1b C    11.5145   -4.9970
            26  C2b C    12.2276   -4.5977
            27  C2c C    12.9337   -5.0142
            28  C1a C    13.6544   -4.6150
            29  C1a C    12.9234   -5.8342
            30  C1a C     6.1083   -9.3542
            31  C1a C     6.9292   -9.3542
BOND        35
            1     1   5 1
            2     2   6 1
            3     2   7 1
            4     3   8 1
            5     3   9 1
            6     5  10 1
            7     6  11 1
            8     6  12 1
            9     7  13 1
            10    8  14 1
            11    8  15 1
            12    8  16 1 #Down
            13   12  17 1
            14   14  18 1
            15   14  19 1 #Up
            16   15  20 1
            17   17  21 1 #Up
            18   18  22 1
            19   22  23 1
            20   22  24 1 #Down
            21   23  25 1
            22   25  26 1
            23   26  27 2
            24   27  28 1
            25   27  29 1
            26    2   4 1 #Up
            27    9  11 1
            28   10  14 1
            29   13  17 1
            30   18  20 1
            31    1   2 1
            32    1   3 1
            33   12  30 1
            34    1   4 1 #Up
            35   12  31 1
///
ENTRY       C01904                      Compound
NAME        D-Arabitol;
            D-Arabinitol;
            D-Arabinol;
            D-Lyxitol
FORMULA     C5H12O5
MASS        152.0685
REACTION    R05604 R07134 R07143 R07144
PATHWAY     ko00040  Pentose and glucuronate interconversions
ENZYME      1.1.1.11        1.1.1.250       1.1.1.287
DBLINKS     CAS: 488-82-4
            PubChem: 5013
            ChEBI: 18333
            KNApSAcK: C00001156
            3DMET: B04821
            NIKKAJI: J12.591A
ATOM        10
            1   C1c C    22.0901  -16.1700
            2   C1c C    22.0901  -14.7725
            3   C1c C    22.0901  -17.5738
            4   O1a O    23.4874  -16.1700
            5   C1b C    22.0901  -13.3687
            6   O1a O    20.6861  -14.7725
            7   C1b C    22.0901  -18.9713
            8   O1a O    23.4874  -17.5738
            9   O1a O    23.3007  -12.6667
            10  O1a O    23.3007  -19.6733
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7  10 1
///
ENTRY       C01905                      Compound
NAME        D-Asparagine
FORMULA     C4H8N2O3
MASS        132.0535
REMARK
DBLINKS     CAS: 2058-58-4
            PubChem: 5014
            ChEBI: 28159
            PDB-CCD: DSG
            3DMET: B01515
            NIKKAJI: J9.207J
ATOM        9
            1   C1c C    25.0258  -16.0940
            2   C1b C    26.2606  -15.4650
            3   C6a C    23.7676  -15.4650
            4   N1a N    25.0199  -17.6143
            5   C5a C    27.4140  -16.2163
            6   O6a O    22.5735  -16.1932
            7   O6a O    23.7676  -14.0962
            8   N1a N    28.7012  -15.5873
            9   O5a O    27.4140  -17.5270
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C01906                      Compound
NAME        D-Hamamelose
FORMULA     C6H12O6
MASS        180.0634
REACTION    R03766
ENZYME      2.7.1.102
DBLINKS     CAS: 4573-78-8
            PubChem: 5015
            ChEBI: 18004
            KNApSAcK: C00001124
            NIKKAJI: J12.737J
ATOM        12
            1   C1z C    17.0634  -14.5772
            2   C1y C    15.8800  -15.2623
            3   C1y C    17.0634  -13.2257
            4   C1b C    18.7449  -14.4961
            5   O1a O    17.7392  -15.8400
            6   C1y C    14.7091  -14.5772
            7   O1a O    15.8800  -16.6138
            8   O2x O    15.8800  -12.5468
            9   O1a O    18.2404  -12.5468
            10  O1a O    19.7537  -15.5660
            11  C1x C    14.7091  -13.2257
            12  O1a O    13.6206  -15.3323
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Either
            9     4  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    8  11 1
///
ENTRY       C01907                      Compound
NAME        Daunorubicin;
            Daunomycin
FORMULA     C27H29NO10
MASS        527.1791
REMARK      Same as: D07776
COMMENT     Source: Streptomyces peucetius [TAX:1950], Streptomyces
            coeruleorubidus [TAX:116188]
REACTION    R06689 R06690 R06693 R06694
PATHWAY     ko01057  Biosynthesis of type II polyketide products
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 20830-81-3
            PubChem: 5016
            ChEBI: 41977
            LIPIDMAPS: LMPK13050002
            PDB-CCD: DM1
            3DMET: B01516
            NIKKAJI: J3.149F
ATOM        38
            1   C8y C    25.2000  -13.7200
            2   C8y C    25.2000  -15.1200
            3   C8y C    24.0100  -13.0200
            4   C1x C    26.3900  -13.0200
            5   C1y C    26.4600  -15.8200
            6   C8y C    24.0100  -15.8200
            7   C8y C    22.8200  -13.7200
            8   O1a O    24.0100  -11.6900
            9   C1z C    27.7200  -13.6500
            10  C1x C    27.7200  -15.1200
            11  O2a O    26.5300  -17.5700
            12  C8y C    22.8200  -15.1200
            13  O1a O    24.0100  -17.1500
            14  C5x C    21.6300  -13.0900
            15  C1y C    28.2100  -18.4800
            16  C5x C    21.6300  -15.8200
            17  C8y C    20.4400  -13.7900
            18  O5x O    21.6300  -11.6900
            19  C1x C    28.2100  -19.8800
            20  O2x O    29.4000  -17.8500
            21  C8y C    20.4400  -15.1200
            22  O5x O    21.6300  -17.1500
            23  C8x C    19.2500  -13.0900
            24  C1y C    29.4000  -20.5100
            25  C1y C    30.5200  -18.4800
            26  C8y C    19.2500  -15.8200
            27  C8x C    18.0600  -13.7900
            28  C1y C    30.5200  -19.8800
            29  N1a N    29.4000  -21.9100
            30  C1a C    31.7100  -17.8500
            31  C8x C    18.0600  -15.1200
            32  O2a O    19.2500  -17.1500
            33  O1a O    31.7100  -20.5100
            34  C1a C    18.0600  -17.8500
            35  C5a C    28.9030  -12.9014
            36  C1a C    30.1394  -13.5497
            37  O5a O    28.9152  -11.4815
            38  O1a O    28.9464  -14.3252
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14   15  11 1 #Down
            15   12  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 2
            23   19  24 1
            24   20  25 1
            25   21  26 2
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Up
            29   25  30 1 #Up
            30   26  31 1
            31   26  32 1
            32   28  33 1 #Up
            33   32  34 1
            34    7  12 2
            35    9  10 1
            36   17  21 1
            37   25  28 1
            38   27  31 2
            39    9  35 1 #Up
            40   35  36 1
            41   35  37 2
            42    9  38 1 #Down
///
ENTRY       C01909                      Compound
NAME        Dethiobiotin;
            Desthiobiotin
FORMULA     C10H18N2O3
MASS        214.1317
REACTION    R01078 R03182
PATHWAY     ko00780  Biotin metabolism
            ko01100  Metabolic pathways
ENZYME      2.8.1.6         6.3.3.3
DBLINKS     CAS: 533-48-2
            PubChem: 5017
            ChEBI: 16691
            KNApSAcK: C00000757
            3DMET: B04822
            NIKKAJI: J9.406D
ATOM        15
            1   C1y C    19.6803  -14.5230
            2   C1y C    17.5031  -14.5230
            3   N1x N    19.6803  -16.2305
            4   C1b C    21.0192  -14.4979
            5   N1x N    17.5031  -16.2305
            6   C1a C    16.1392  -14.5230
            7   C5x C    18.6354  -17.0564
            8   C1b C    22.1955  -15.1798
            9   O5x O    18.6418  -18.3351
            10  C1b C    23.3718  -14.4979
            11  C1b C    24.5542  -15.1798
            12  C1b C    25.7305  -14.4979
            13  C6a C    26.9066  -15.1798
            14  O6a O    26.9066  -16.8238
            15  O6a O    28.0892  -14.4979
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15    5   7 1
///
ENTRY       C01910                      Compound
NAME        Dinucleotide
FORMULA     C10H18O13P2R2
COMMENT     generic compound in reaction hierarchy
REACTION    R00056
ENZYME      3.6.1.9
DBLINKS     PubChem: 5018
            ChEBI: 47885
ATOM        27
            1   C1y C    -2.9828    0.3069
            2   C1y C    -3.2276   -0.4655
            3   C1b C    -2.2172    0.5621
            4   O2x O    -3.6310    0.7759
            5   C1y C    -4.0379   -0.4655
            6   O1a O    -2.7517   -1.1172
            7   O2b O    -1.6172    0.0241
            8   C1y C    -4.2897    0.3069
            9   O1a O    -4.5138   -1.1172
            10  P1b P    -0.8069    0.0276
            11  R   R    -5.0069    1.0897
            12  O2c O     0.0000    0.0276
            13  O1c O    -0.8069   -0.7828
            14  O1c O    -0.8069    0.8310
            15  P1b P     0.8069    0.0276
            16  O2b O     1.6172    0.0241
            17  O1c O     0.8069   -0.7828
            18  O1c O     0.8069    0.8310
            19  C1b C     2.2172    0.5621
            20  C1y C     2.9828    0.3069
            21  C1y C     3.2276   -0.4655
            22  O2x O     3.6310    0.7759
            23  C1y C     4.0379   -0.4655
            24  O1a O     2.7517   -1.1172
            25  C1y C     4.2897    0.3069
            26  O1a O     4.5138   -1.1172
            27  R   R     5.0069    1.0897
BOND        28
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Up
            9     7  10 1
            10    8  11 1 #Down
            11   10  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   20  19 1 #Up
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   23  26 1 #Down
            26   25  27 1 #Up
            27    5   8 1
            28   23  25 1
///
ENTRY       C01912            PK        Compound
NAME        Erythromycin;
            Erythromycin A;
            Abomacetin
FORMULA     C37H67NO13
MASS        733.4612
SEQUENCE    0 Mtk  1 Mtk  2 Mtn  3 Mte  4 Mtk  5 Mtk  6 Mtn
  GENE      [1] 0-2 eryAI [UP:Q5Y9G4]; 3,4 eryAII [UP:Q5Y9G5]; 5,6 eryAIII
                [UP:Q5Y9G6]
            [2] 0-2 DEBS1 [UP:Q03131]; 3,4 DEBS2 [UP:Q03132]; 5,6 DEBS3
                [UP:Q03133]
            [3] 0-2 megAI [UP:Q9F830]; 3,4 megAII [UP:Q9F829]; 5,6 megAIII
                [UP:Q9F828]
  ORGANISM  [1] Aeromicrobium erythreum
            [2] Saccharopolyspora erythraea (Streptomyces erythraeus)
            [3] Micromonospora megalomicea subsp. nigra.
REMARK      Same as: D00140
COMMENT     Source: Saccharopolyspora erythraea [TAX:1836]
REACTION    R05519 R05520 R05521
PATHWAY     ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            map01052  Type I polyketide structures
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 114-07-8
            PubChem: 5020
            ChEBI: 42355
            LIPIDMAPS: LMPK04000006
            PDB-CCD: ERY
            3DMET: B01517
            NIKKAJI: J2.892D
ATOM        51
            1   C1y C    28.9103  -14.0865
            2   C1z C    28.9103  -12.7233
            3   C1y C    27.7262  -14.7624
            4   O2a O    30.8915  -14.8028
            5   C1x C    27.7262  -12.0417
            6   O1a O    29.9384  -11.7356
            7   C1a C    30.1926  -13.1564
            8   C1y C    27.7262  -16.1256
            9   C1a C    26.7555  -13.7407
            10  C1y C    32.4693  -14.0880
            11  C1y C    27.7262  -10.6727
            12  O2a O    28.4656  -17.4830
            13  C1y C    26.5536  -16.8073
            14  C1y C    33.6374  -14.7792
            15  O2x O    32.4813  -12.7253
            16  C5x C    26.5536   -9.9968
            17  C1a C    28.9103   -9.9968
            18  C1y C    29.9816  -17.9009
            19  C7x C    25.3695  -16.1256
            20  C1a C    26.5536  -18.1703
            21  C1y C    34.8229  -14.1176
            22  O1a O    33.6283  -16.1469
            23  C1y C    33.6717  -12.0610
            24  C1y C    25.3695  -10.6727
            25  O5x O    26.5536   -8.6336
            26  C1x C    29.9816  -19.2584
            27  O2x O    31.1658  -17.2194
            28  O7x O    25.3695  -14.7624
            29  O6a O    24.3124  -17.0729
            30  C1x C    34.8373  -12.7600
            31  N1c N    35.9958  -14.8060
            32  C1a C    33.6914  -10.7005
            33  C1y C    25.3695  -12.0417
            34  C1a C    24.1912   -9.9968
            35  C1z C    31.1658  -19.9458
            36  C1y C    32.3382  -17.9009
            37  C1y C    24.1912  -14.0865
            38  C1z C    24.1912  -12.7233
            39  O1a O    26.5536  -12.7233
            40  C1y C    32.3382  -19.2584
            41  O2a O    31.1658  -21.2686
            42  C1a C    32.6098  -20.9278
            43  C1a C    33.5224  -17.2252
            44  C1b C    23.0127  -14.7624
            45  C1a C    22.9435  -13.2892
            46  O1a O    22.9435  -12.0360
            47  O1a O    33.5224  -19.9458
            48  C1a C    32.2632  -22.2275
            49  C1a C    23.0477  -15.8829
            50  C1a C    37.2421  -14.0985
            51  C1a C    35.9864  -16.1677
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9    10   4 1 #Down
            10    5  11 1
            11    8  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   18  12 1 #Down
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   16  24 1
            24   16  25 2
            25   18  26 1
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   23  32 1 #Down
            32   24  33 1
            33   24  34 1 #Up
            34   26  35 1
            35   27  36 1
            36   28  37 1
            37   33  38 1
            38   33  39 1 #Up
            39   35  40 1
            40   35  41 1 #Down
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1 #Down
            44   38  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   41  48 1
            48   44  49 1
            49   23  30 1
            50   36  40 1
            51   37  38 1
            52   31  50 1
            53   31  51 1
///
ENTRY       C01913                      Compound
NAME        Ferrocyanide;
            Hexacyanoferrate(II)
FORMULA     C6FeN6
MASS        211.9534
DBLINKS     CAS: 13408-63-4
            PubChem: 5021
            ChEBI: 5032
            PDB-CCD: FC6
ATOM        13
            1   Z   Fe   37.2784  -22.7632
            2   C3b C    38.9425  -22.7732
            3   C3b C    36.5465  -21.4839
            4   N3a N    40.2365  -22.7754
            5   N3a N    35.9078  -20.3609
            6   C3b C    36.5353  -24.0379
            7   N3a N    35.8758  -25.1526
            8   C3b C    35.8030  -22.7559
            9   N3a N    34.5098  -22.7442
            10  C3b C    38.0159  -24.0365
            11  N3a N    38.6529  -25.1639
            12  C3b C    38.0192  -21.4833
            13  N3a N    38.6596  -20.3616
BOND        12
            1     6   7 3
            2     1   3 1
            3     1   8 1
            4     2   4 3
            5     8   9 3
            6     3   5 3
            7     1  10 1
            8    10  11 3
            9     1   6 1
            10    1  12 1
            11    1   2 1
            12   12  13 3
///
ENTRY       C01915                      Compound
NAME        Galactolipid
FORMULA     C6H11O6R
DBLINKS     PubChem: 5022
ATOM        13
            1   C1y C    -0.7241    0.4448
            2   O2x O    -0.0069    0.8621
            3   C1y C    -0.7241   -0.3828
            4   C1b C    -1.4414    0.8621
            5   C1y C     0.7069    0.4448
            6   C1y C    -0.0069   -0.7966
            7   O1a O    -1.4414   -0.7966
            8   O1a O    -2.1621    0.4448
            9   C1y C     0.7069   -0.3828
            10  O2a O     1.4276    0.8621
            11  O1a O    -0.0069   -1.6241
            12  O1a O     1.4276   -0.7966
            13  R   R     2.2517    0.8621
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Up
            11    9  12 1 #Up
            12   10  13 1
            13    6   9 1
///
ENTRY       C01917                      Compound
NAME        Gentamicin A
FORMULA     C18H36N4O10
MASS        468.2431
REACTION    R09047
ENZYME      2.7.7.46
DBLINKS     CAS: 13291-74-2
            PubChem: 5024
            ChEBI: 28418
            NIKKAJI: J54.339J
ATOM        32
            1   C1x C    20.9045  -17.7456
            2   C1y C    20.9045  -19.1434
            3   C1y C    22.1149  -19.8423
            4   C1y C    23.3255  -19.1434
            5   C1y C    23.3255  -17.7456
            6   O2x O    22.1149  -17.0468
            7   O2a O    24.5546  -17.0358
            8   C1y C    25.7651  -16.3369
            9   C1y C    27.0039  -17.0523
            10  C1x C    28.2145  -16.3535
            11  C1y C    28.2147  -14.9557
            12  C1y C    26.9759  -14.2404
            13  C1y C    25.7653  -14.9391
            14  O1a O    24.5546  -19.8533
            15  N1b N    22.1149  -21.2399
            16  C1a C    20.8877  -21.9486
            17  N1a N    27.0037  -18.4444
            18  O1a O    24.5832  -14.2563
            19  N1a N    29.4486  -14.2433
            20  O2a O    26.9761  -12.8535
            21  C1y C    28.1932  -12.1510
            22  O2x O    29.3898  -12.8423
            23  C1y C    30.6005  -12.1437
            24  C1y C    30.6008  -10.7460
            25  C1y C    29.4042  -10.0547
            26  C1y C    28.1935  -10.7532
            27  C1b C    31.8294  -12.8536
            28  N1a N    26.9694  -10.0460
            29  O1a O    19.7255  -19.8236
            30  O1a O    29.4045   -8.6800
            31  O1a O    31.7906  -10.0599
            32  O1a O    31.8288  -14.2798
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    4  14 1 #Down
            16    3  15 1 #Up
            17   15  16 1
            18    9  17 1 #Up
            19   13  18 1 #Up
            20   11  19 1 #Up
            21   12  20 1 #Down
            22   21  20 1 #Down
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   23  27 1 #Up
            30   26  28 1 #Down
            31    2  29 1 #Down
            32   25  30 1 #Up
            33   24  31 1 #Down
            34   27  32 1
///
ENTRY       C01918                      Compound
NAME        Gentamicin C
FORMULA     C19H37N5O7(R1)(R2)
REMARK
COMMENT     Gentamicin C1 (R1 = -CH3, R2 = -CH3) [CPD:C07656]
            Gentamicin C1a (R1 = -H, R2 = -H) [CPD:C00908]
            Gentamicin C2 (R1 = -CH3, R2 = -H) [CPD:C02033]
            Gentamicin C is a generic name for the C series gentamicins and also
            a mixture of Gentamicin C1, C1a and C2.
REACTION    R03767
ENZYME      2.3.1.60        2.3.1.81
DBLINKS     CAS: 11097-82-8
            PubChem: 5025
            ChEBI: 28417
            NIKKAJI: J2.734.831I
ATOM        33
            1   C1x C    15.9600  -21.4900
            2   C1z C    15.9600  -22.8900
            3   C1y C    17.1724  -23.5900
            4   C1y C    18.3849  -22.8900
            5   C1y C    18.3849  -21.4900
            6   O2x O    17.1724  -20.7900
            7   O2a O    19.6160  -20.7790
            8   C1y C    20.8284  -20.0790
            9   C1y C    22.0692  -20.7955
            10  C1x C    23.2817  -20.0956
            11  C1y C    23.2819  -18.6956
            12  C1y C    22.0411  -17.9791
            13  C1y C    20.8286  -18.6790
            14  O1a O    19.6160  -23.6010
            15  C1a C    15.5977  -24.2423
            16  O1a O    14.5600  -22.8900
            17  N1b N    17.1724  -24.9898
            18  C1a C    15.9432  -25.6997
            19  N1a N    22.0690  -22.1899
            20  O1a O    19.6446  -17.9951
            21  N1a N    24.5178  -17.9820
            22  O2a O    22.0413  -16.5900
            23  C1y C    23.2604  -15.8864
            24  O2x O    24.4589  -16.5788
            25  C1y C    25.6715  -15.8791
            26  C1x C    25.6718  -14.4791
            27  C1x C    24.4733  -13.7867
            28  C1y C    23.2607  -14.4864
            29  C1c C    26.9024  -16.5901
            30  Z   R#   28.0981  -15.9000
            31  N1b N    26.9021  -17.9898
            32  Z   R#   28.0978  -18.6806
            33  N1a N    22.0346  -13.7780
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    4  14 1 #Down
            16    2  15 1 #Down
            17    2  16 1 #Up
            18    3  17 1 #Up
            19   17  18 1
            20    9  19 1 #Up
            21   13  20 1 #Up
            22   11  21 1 #Up
            23   12  22 1 #Down
            24   23  22 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   25  29 1
            32   29  30 1 #Up
            33   29  31 1
            34   31  32 1
            35   28  33 1 #Down
///
ENTRY       C01920                      Compound
NAME        Geranoyl-CoA;
            cis-Geranyl-CoA
FORMULA     C31H50N7O17P3S
MASS        917.2197
REACTION    R03494 R08089 R08098
PATHWAY     ko00281  Geraniol degradation
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.99.-        5.2.1.-         6.4.1.5
DBLINKS     PubChem: 5026
            ChEBI: 15523
            NIKKAJI: J2.609.446A
ATOM        59
            1   N4y N    21.3520  -15.9452
            2   C1y C    20.8126  -18.1903
            3   C8y C    19.0799  -15.9452
            4   C8x C    21.3520  -14.6237
            5   O2x O    19.7408  -17.4149
            6   C1y C    20.4215  -19.4173
            7   C8y C    19.0799  -14.6237
            8   N5x N    17.9473  -16.5992
            9   N5x N    20.2194  -13.9631
            10  C1y C    18.6823  -18.1768
            11  C1y C    19.0934  -19.4173
            12  O1a O    21.1835  -20.4623
            13  C8y C    17.9473  -13.9834
            14  C8x C    16.8216  -15.9452
            15  C1b C    17.4687  -17.7992
            16  O2b O    18.4328  -20.3476
            17  N5x N    16.8216  -14.6237
            18  N1a N    17.9407  -12.6889
            19  O2b O    15.6956  -18.7053
            20  P1b P    17.0507  -20.3409
            21  P1b P    13.6259  -18.6554
            22  O1c O    17.0886  -19.1070
            23  O1c O    15.7832  -20.3610
            24  O1c O    17.1072  -21.6421
            25  O2c O    13.6259  -21.4061
            26  O1c O    13.6325  -17.3474
            27  O1c O    12.3179  -18.7053
            28  P1b P    13.6325  -24.0488
            29  O2b O    14.9810  -24.0918
            30  O1c O    13.6756  -25.5859
            31  O1c O    12.3247  -24.0918
            32  C1b C    16.1001  -23.3747
            33  C1d C    17.2261  -24.0218
            34  C1c C    18.3452  -23.3747
            35  C1a C    17.2462  -25.2287
            36  C1a C    17.2057  -22.6802
            37  C5a C    19.4710  -24.0218
            38  O1a O    18.3452  -22.0736
            39  N1b N    20.5969  -23.3747
            40  O5a O    19.4710  -25.3163
            41  C1b C    21.7160  -24.0218
            42  C1b C    22.8420  -23.3747
            43  C5a C    23.9678  -24.0218
            44  N1b N    25.0869  -23.3747
            45  O5a O    23.9678  -25.3163
            46  C1b C    26.2128  -24.0218
            47  C1b C    27.3388  -23.3747
            48  S2a S    28.4579  -24.0218
            49  C5a C    29.5905  -23.3747
            50  C2b C    30.7030  -24.0218
            51  O5a O    29.5905  -22.0736
            52  C2c C    31.8288  -23.3747
            53  C1b C    31.8288  -22.0736
            54  C1a C    32.9479  -24.0218
            55  C1b C    32.9479  -21.4264
            56  C2b C    34.0807  -22.0736
            57  C2c C    35.1998  -21.4264
            58  C1a C    36.3189  -22.0736
            59  C1a C    35.1998  -20.1319
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   55  56 1
            56   56  57 2
            57   57  58 1
            58   57  59 1
            59    7   9 1
            60   10  11 1
            61   14  17 1
///
ENTRY       C01921                      Compound
NAME        Glycocholate;
            Glycocholic acid;
            3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
FORMULA     C26H43NO6
MASS        465.309
REMARK
REACTION    R03718 R05835
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko00121  Secondary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.1.65        3.5.1.24
DBLINKS     CAS: 475-31-0
            PubChem: 5027
            ChEBI: 17687
            KNApSAcK: C00030410
            PDB-CCD: GCH
            3DMET: B04823
            NIKKAJI: J12.411G
ATOM        33
            1   C1y C    20.0362  -17.5669
            2   C1y C    21.1713  -16.8843
            3   C1y C    18.8626  -16.8971
            4   C1y C    20.0362  -18.8999
            5   C1z C    21.1650  -15.5640
            6   C1x C    23.5440  -16.8971
            7   C1z C    17.7208  -17.5669
            8   C1x C    18.8498  -15.5768
            9   C1x C    18.8753  -19.5760
            10  O1a O    21.2351  -19.5887
            11  C1y C    22.3259  -14.8815
            12  C1y C    20.0169  -14.8943
            13  C1a C    21.1141  -13.9060
            14  C1x C    23.4867  -15.5450
            15  C1y C    17.7272  -18.9127
            16  C1x C    16.5536  -16.9162
            17  C1a C    17.7016  -15.8766
            18  C1c C    22.3194  -13.4911
            19  O1a O    18.9790  -14.6054
            20  C1x C    16.5664  -19.5887
            21  C1x C    15.3992  -17.5859
            22  C1b C    23.5186  -12.7895
            23  C1a C    21.1140  -12.5223
            24  C1y C    15.4055  -18.9255
            25  C1b C    24.7177  -13.4784
            26  O1a O    14.2064  -19.6206
            27  C5a C    24.7240  -14.8689
            28  N1b N    26.4590  -14.8052
            29  O5a O    24.7112  -16.4566
            30  C1b C    27.6516  -14.1736
            31  C6a C    28.8443  -14.8689
            32  O6a O    28.8443  -16.5393
            33  O6a O    30.0497  -14.1799
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33    8  12 1
            34    9  15 1
            35   11  14 1
            36   21  24 1
///
ENTRY       C01923                      Compound
NAME        Heteroglycan;
            Heteropolysaccharide
REACTION    R03768 R03769
ENZYME      2.4.1.48
DBLINKS     PubChem: 5029
///
ENTRY       C01924                      Compound
NAME        Homoarginine
FORMULA     C7H16N4O2
MASS        188.1273
DBLINKS     CAS: 156-86-5
            PubChem: 5030
            KNApSAcK: C00001364
            PDB-CCD: HRG
            NIKKAJI: J24H
ATOM        13
            1   C1b C    21.3870  -14.4445
            2   C1c C    20.1980  -13.7589
            3   C1b C    21.3870  -15.8098
            4   C6a C    20.1980  -12.3936
            5   N1a N    19.0152  -14.4445
            6   C1b C    22.5698  -16.4956
            7   O6a O    21.3870  -11.7142
            8   O6a O    19.0090  -11.7142
            9   C1b C    22.5698  -17.8671
            10  N1b N    24.0482  -18.4522
            11  C2c C    24.0482  -19.9809
            12  N1a N    22.8655  -20.6603
            13  N2a N    25.2374  -20.6603
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C01925                      Compound
NAME        Hygromycin B;
            Antibiotic A-396-II
FORMULA     C20H37N3O13
MASS        527.2326
REACTION    R03770
ENZYME      2.7.1.119
DBLINKS     CAS: 31282-04-9
            PubChem: 5031
            ChEBI: 16976
            NIKKAJI: J34.417F
ATOM        36
            1   C1z C    -0.2586    0.7448
            2   O2x O    -0.9828    0.9448
            3   O2x O    -0.6103    0.0103
            4   O2x O    -0.0069    1.2931
            5   C1y C     0.4207    1.0690
            6   C1y C    -0.9655   -0.4759
            7   C1y C    -0.4138   -0.7138
            8   C1y C    -0.3759    2.1483
            9   C1y C     0.0448    1.9966
            10  O1a O     0.2000    0.2483
            11  C1y C    -0.6310   -1.1483
            12  C1y C     0.4345   -0.3276
            13  C1y C     0.3379    2.5379
            14  C1c C    -0.1862    2.8759
            15  O1a O     0.7621    2.1931
            16  O2a O    -1.3586   -0.9517
            17  O2x O     0.2931   -0.7517
            18  C1y C     0.8379   -1.0310
            19  O1a O     0.8034    0.3241
            20  O1a O     1.3828    2.5379
            21  C1b C     0.5345    3.0759
            22  N1a N    -0.7241    3.4034
            23  C1y C    -0.9552   -1.9103
            24  C1b C     1.5586   -0.8345
            25  O1a O     0.7241    3.8034
            26  C1y C    -0.1103   -1.5241
            27  C1y C    -1.5103   -1.6724
            28  O1a O     2.0897   -1.3655
            29  C1y C     0.2966   -2.2276
            30  O1a O     0.6414   -1.5241
            31  C1y C    -1.1724   -2.3448
            32  O1a O    -2.2586   -1.6724
            33  C1x C    -0.2517   -1.9448
            34  N1b N     1.3414   -2.0035
            35  N1a N    -1.9000   -2.1483
            36  C1a C     1.9724   -2.6345
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   16  23 1
            23   18  24 1
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 1
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   31  35 1
            35   34  36 1
            36    6   7 1
            37    9  13 1
            38   17  18 1
            39   31  33 1
///
ENTRY       C01926                      Compound
NAME        Indomethacin;
            Indometacin
FORMULA     C19H16ClNO4
MASS        357.0768
REMARK      Same as: D00141
ENZYME      1.14.99.1 (I)
DBLINKS     CAS: 53-86-1
            PubChem: 5032
            ChEBI: 49662
            KNApSAcK: C00030512
            PDB-CCD: IMN
            NIKKAJI: J1.368D
ATOM        25
            1   C8y C    23.8881  -17.8164
            2   C8y C    23.8797  -19.2944
            3   C1a C    25.1692  -20.0449
            4   C6a C    26.4590  -17.8312
            5   C1b C    25.1778  -17.0806
            6   C8y C    21.5406  -19.1812
            7   C8y C    21.5406  -17.8223
            8   N4y N    22.7213  -19.8648
            9   C8x C    20.3523  -19.8507
            10  C8x C    20.3523  -17.1315
            11  C5a C    22.7306  -21.1879
            12  C8x C    19.1857  -19.1812
            13  C8y C    19.1857  -17.8223
            14  C8y C    21.9244  -21.6840
            15  O2a O    18.0201  -17.1528
            16  C8x C    20.7572  -20.9705
            17  C8x C    21.8766  -23.0405
            18  C1a C    16.8536  -17.8365
            19  C8x C    19.5599  -21.6132
            20  C8x C    20.6950  -23.6827
            21  C8y C    19.5349  -22.9668
            22  X   Cl   18.3235  -23.5537
            23  O6a O    27.7485  -17.0956
            24  O6a O    26.4590  -19.3092
            25  O5a O    23.9794  -21.8797
BOND        27
            1     2   3 1
            2     6   7 2
            3     6   8 1
            4     6   9 1
            5     7   1 1
            6     7  10 1
            7     8   2 1
            8     8  11 1
            9     9  12 2
            10   10  13 2
            11   11  14 1
            12   13  15 1
            13   14  16 2
            14   14  17 1
            15   15  18 1
            16   16  19 1
            17   17  20 2
            18   19  21 2
            19   21  22 1
            20   12  13 1
            21   20  21 1
            22    4   5 1
            23    4  23 1
            24    5   1 1
            25    4  24 2
            26    1   2 2
            27   11  25 2
///
ENTRY       C01927                      Compound
NAME        Isoflavanone
FORMULA     C15H12O2
MASS        224.0837
DBLINKS     PubChem: 5033
            ChEBI: 27945
            NIKKAJI: J46.302G
ATOM        17
            1   C1y C    22.7777  -16.5079
            2   C8y C    23.9082  -15.8056
            3   C5x C    21.5517  -15.8056
            4   C1x C    22.7205  -17.9254
            5   C8x C    25.1849  -16.4952
            6   C8x C    23.9717  -14.4265
            7   C8y C    20.3385  -16.5142
            8   O5x O    21.5454  -14.5537
            9   O2x O    21.5645  -18.6277
            10  C8x C    26.3916  -15.8056
            11  C8x C    25.1656  -13.7177
            12  C8y C    20.3385  -17.9191
            13  C8x C    19.1190  -15.8247
            14  C8x C    26.3725  -14.4072
            15  C8x C    19.1190  -18.6342
            16  C8x C    17.9123  -16.5142
            17  C8x C    17.9123  -17.9191
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    9  12 1
            18   11  14 2
            19   16  17 1
///
ENTRY       C01928                      Compound
NAME        Ketoaldehyde
FORMULA     C2HO2R
DBLINKS     PubChem: 5034
ATOM        5
            1   C5a C    -0.1414    0.2483
            2   C4a C     0.5724   -0.1655
            3   O5a O    -0.1414    1.0759
            4   R   R    -0.8621   -0.1655
            5   O4a O     0.5724   -0.9931
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
///
ENTRY       C01929                      Compound
NAME        L-Histidinal
FORMULA     C6H9N3O
MASS        139.0746
REACTION    R01163 R03012
PATHWAY     ko00340  Histidine metabolism
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.23
DBLINKS     PubChem: 5035
            KNApSAcK: C00007495
            PDB-CCD: HSO
            3DMET: B01518
            NIKKAJI: J36.234D
ATOM        10
            1   C8x C    19.9500  -17.5700
            2   N5x N    20.4400  -18.9700
            3   C8y C    21.7000  -18.9700
            4   C8x C    22.1900  -17.6400
            5   N4x N    21.0700  -16.8000
            6   C1b C    22.8900  -19.6700
            7   C1c C    24.1500  -18.9700
            8   C4a C    25.3400  -19.6700
            9   O4a O    26.5300  -18.9700
            10  N1a N    24.1672  -17.5701
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 2
            10    7  10 1 #Down
///
ENTRY       C01930                      Compound
NAME        L-Lysinamide
FORMULA     C6H15N3O
MASS        145.1215
DBLINKS     PubChem: 5036
            PDB-CCD: LYN
ATOM        10
            1   C1c C    20.4873  -16.4744
            2   C1b C    21.6058  -15.7078
            3   C5a C    19.2053  -16.0219
            4   N1a N    20.5070  -17.9645
            5   C1b C    22.9002  -16.1728
            6   N1a N    18.0868  -16.8137
            7   O5a O    19.2053  -14.6773
            8   C1b C    23.7736  -15.1234
            9   C1b C    25.0304  -15.5758
            10  N1a N    26.2557  -14.4384
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
///
ENTRY       C01931                      Compound
NAME        L-Lysyl-tRNA;
            L-Lysyl-tRNA(Lys)
FORMULA     C16H29N2O11PR2(C5H8O6PR)n
REACTION    R03658 R03771
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      2.3.2.3         6.1.1.6
DBLINKS     PubChem: 5037
            ChEBI: 16047
ATOM        45
            1   C1y C    26.8606  -18.5560
            2   C1y C    26.4627  -17.3228
            3   C1y C    28.1890  -18.5560
            4   O2b O    25.9471  -20.2430
            5   O2x O    27.5052  -16.5607
            6   C1b C    25.8295  -16.0058
            7   C1y C    28.5590  -17.3397
            8   O1a O    28.9568  -19.5984
            9   P1b P    25.9471  -21.5488
            10  O2b O    24.5292  -16.0058
            11  R   R    29.8144  -16.9474
            12  O2b O    28.5308  -21.5600
            13  O1c O    25.9471  -22.8381
            14  O1c O    24.6468  -21.5488
            15  P1b P    22.3768  -16.0058
            16  C1b C    29.9881  -21.5600
            17  O2b O    22.3768  -14.7112
            18  O1c O    22.3768  -17.3061
            19  O1c O    21.0765  -16.0058
            20  C1y C    30.8793  -22.8603
            21  C1y C    22.3768  -13.4164
            22  C1y C    31.2884  -24.0935
            23  O2x O    31.9217  -22.1037
            24  C1y C    21.9734  -12.1777
            25  C1y C    23.7053  -13.4164
            26  C1y C    32.6112  -24.0935
            27  O7a O    30.3973  -25.4946
            28  C1y C    32.9866  -22.8772
            29  O2x O    23.0215  -11.4211
            30  C1b C    21.3568  -10.9335
            31  C1y C    24.0752  -12.1946
            32  O1a O    24.4731  -14.4589
            33  O1a O    33.3845  -25.1358
            34  R   R    34.2309  -22.4793
            35  O1a O    20.0622  -10.9335
            36  R   R    25.3249  -11.8078
            37  C7a C    28.9973  -25.4946
            38  C1c C    28.2973  -26.7070
            39  O6a O    28.2973  -24.2822
            40  C1b C    26.8973  -26.7070
            41  C1b C    26.1973  -27.9195
            42  N1a N    28.9973  -27.9195
            43  C1b C    24.7973  -27.9195
            44  C1b C    24.0973  -29.1319
            45  N1a N    22.6973  -29.1319
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
            39   27  37 1
            40   37  38 1
            41   37  39 2
            42   38  40 1
            43   40  41 1
            44   38  42 1 #Up
            45   41  43 1
            46   43  44 1
            47   44  45 1
BRACKET     1    23.8000  -16.6600   23.8000  -15.2600
            1    27.0200  -21.0700   27.0200  -22.5400
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C01933                      Compound
NAME        L-Norleucine;
            L-Aminohexanoic acid;
            L-Aminohexanoate;
            L-2-Aminohexanoic acid;
            L-2-Aminohexanoate;
            (S)-2-Aminohexanoic acid
FORMULA     C6H13NO2
MASS        131.0946
REMARK
REACTION    R03053
ENZYME      2.6.1.67
DBLINKS     CAS: 327-57-1
            PubChem: 5038
            ChEBI: 18347 21203
            LIPIDMAPS: LMFA01100042
            PDB-CCD: NLE
            3DMET: B00369
            NIKKAJI: J9.189H
ATOM        9
            1   C1c C    23.3515  -16.5041
            2   C6a C    24.5752  -15.8086
            3   C1b C    22.1344  -15.8086
            4   N1a N    23.3515  -18.0545
            5   O6a O    25.7858  -16.5104
            6   O6a O    24.5752  -14.4174
            7   C1b C    20.9236  -16.5041
            8   C1b C    19.6483  -15.9373
            9   C1a C    18.5149  -16.7553
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C01934                      Compound
NAME        L-Rhamnonate
FORMULA     C6H12O6
MASS        180.0634
REACTION    R03772 R03774
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      3.1.1.65        4.2.1.90
DBLINKS     CAS: 6422-34-0
            PubChem: 5039
            ChEBI: 17357
            3DMET: B04824
            NIKKAJI: J13.859B
ATOM        12
            1   C1c C    22.1200  -15.8200
            2   C1c C    22.1200  -17.2169
            3   C1c C    22.1200  -14.4167
            4   O1a O    23.5169  -15.8200
            5   C1c C    22.1200  -18.6202
            6   O1a O    20.7167  -17.2169
            7   C6a C    22.1200  -13.0198
            8   O1a O    23.5169  -14.4167
            9   C1a C    22.1200  -20.2971
            10  O1a O    20.7167  -18.6202
            11  O6a O    23.3366  -12.3246
            12  O6a O    20.9034  -12.3246
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
///
ENTRY       C01935                      Compound
NAME        Maltodextrin;
            Maltodextrin(n);
            Maltodextrin(n-2);
            n+2 Maltodextrin;
            Linear maltodextrin
FORMULA     (C12H20O10)n
REMARK      Same as: D02329 G10495
REACTION    R02112 R03122
PATHWAY     ko00500  Starch and sucrose metabolism
            ko02010  ABC transporters
ENZYME      3.2.1.2         3.2.1.54
DBLINKS     CAS: 9050-36-6
            PubChem: 5040
ATOM        24
            1   C1y C    33.7400  -14.4900
            2   C1y C    33.7400  -15.8900
            3   C1y C    34.9524  -16.5900
            4   C1y C    36.1649  -15.8900
            5   C1y C    36.1649  -14.4900
            6   O2x O    34.9524  -13.7900
            7   C1b C    32.5276  -13.7900
            8   O1a O    34.9524  -17.9898
            9   O1a O    37.3960  -13.7790
            10  O1a O    37.3960  -16.6010
            11  O2a O    32.5276  -16.5900
            12  C1y C    31.3151  -17.2900
            13  O2x O    30.0840  -16.5790
            14  C1y C    28.8715  -17.2788
            15  C1x C    28.8713  -18.6788
            16  C1y C    30.1024  -19.3898
            17  C1y C    31.3149  -18.6900
            18  C1b C    27.6408  -16.5676
            19  O1a O    30.1022  -20.7900
            20  O1a O    32.5084  -19.3795
            21  O1a O    26.4254  -17.2685
            22  Z   *    39.9160  -13.7790
            23  O1a O    31.3321  -14.4804
            24  Z   *    24.2005  -20.6551
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     5   9 1 #Down
            10    4  10 1 #Down
            11    2  11 1 #Down
            12   12  11 1 #Down
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   14  18 1 #Up
            20   16  19 1 #Up
            21   17  20 1 #Down
            22   18  21 1
            23    9  22 1
            24    7  23 1
            25   15  24 1 #Down
BRACKET     1    25.4100  -21.2100   25.4100  -13.1600
            1    38.6400  -13.1600   38.6400  -21.2100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  23
  REPEAT    1
///
ENTRY       C01936                      Compound
NAME        Maltohexaose
FORMULA     C36H62O31
MASS        990.3275
REMARK      Same as: G00755
DBLINKS     CAS: 34620-77-4
            PubChem: 5041
            NIKKAJI: J133.214G
ATOM        67
            1   C1y C    23.3834  -15.4930
            2   C1y C    23.3999  -14.1557
            3   O2a O    22.1122  -16.0874
            4   C1y C    24.6134  -16.2030
            5   O2x O    24.5969  -13.4540
            6   C1b C    22.1122  -13.4540
            7   C1y C    20.8491  -16.7891
            8   C1y C    25.7693  -15.4765
            9   O1a O    24.6465  -17.5238
            10  C1y C    25.7858  -14.1061
            11  O1a O    22.0873  -12.0671
            12  O2x O    19.7181  -16.1700
            13  C1y C    20.8491  -18.0771
            14  O1a O    26.9744  -16.2196
            15  O2a O    27.0651  -13.3714
            16  C1y C    18.6118  -16.7891
            17  C1y C    19.7181  -18.7208
            18  O1a O    22.0707  -18.7457
            19  C1y C    28.3448  -12.5790
            20  C1y C    18.6284  -18.1099
            21  C1b C    17.3737  -16.1453
            22  O1a O    19.7260  -20.0581
            23  C1y C    28.3366  -11.1837
            24  C1y C    29.5252  -13.2064
            25  O2a O    17.4891  -18.8695
            26  O1a O    17.3322  -14.8162
            27  O2x O    29.5336  -10.4574
            28  C1b C    27.1066  -10.4739
            29  C1y C    30.7223  -12.5048
            30  O1a O    29.5501  -14.7005
            31  C1y C    16.1518  -19.8518
            32  C1y C    30.7223  -11.1260
            33  O1a O    27.1066   -9.0540
            34  O1a O    31.9442  -13.2476
            35  O2x O    14.9136  -19.2162
            36  C1y C    16.1766  -21.2140
            37  O2a O    31.9937  -10.4904
            38  C1y C    13.7496  -19.9178
            39  C1y C    14.9713  -21.9487
            40  O1a O    17.4560  -21.9322
            41  C1y C    33.2649   -9.7638
            42  C1y C    13.7331  -21.2551
            43  C1b C    12.4535  -19.2162
            44  O1a O    15.0043  -23.4016
            45  C1y C    33.2238   -8.4184
            46  C1y C    34.4785  -10.3501
            47  O2a O    12.4700  -21.9817
            48  O1a O    12.4820  -17.7963
            49  O2x O    34.3298   -7.6422
            50  C1b C    31.9276   -7.7579
            51  C1y C    35.5313   -9.6070
            52  O1a O    34.4788  -11.7700
            53  C1y C    11.1904  -22.6173
            54  C1y C    35.5682   -8.3193
            55  O1a O    31.9027   -6.2058
            56  O1a O    36.8313  -10.3006
            57  O2x O     9.9768  -21.9734
            58  C1y C    11.2316  -23.9795
            59  O1a O    36.8313   -7.5515
            60  C1y C     8.7964  -22.6669
            61  C1y C     9.9852  -24.6978
            62  O1a O    12.5112  -24.6978
            63  C1y C     8.7964  -24.0126
            64  C1b C     7.4756  -21.9734
            65  O1a O    10.0345  -26.1753
            66  O1a O     7.4756  -24.7554
            67  O1a O     7.5125  -20.5618
BOND        72
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Down
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Down
            40   41  37 1 #Down
            41   38  42 1
            42   38  43 1 #Up
            43   39  44 1 #Up
            44   41  45 1
            45   41  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   45  49 1
            49   45  50 1 #Up
            50   46  51 1
            51   46  52 1 #Up
            52   53  47 1 #Down
            53   49  54 1
            54   50  55 1
            55   51  56 1 #Down
            56   53  57 1
            57   53  58 1
            58   54  59 1
            59   57  60 1
            60   58  61 1
            61   58  62 1 #Down
            62   60  63 1
            63   60  64 1 #Up
            64   61  65 1 #Up
            65   63  66 1 #Down
            66   64  67 1
            67    8  10 1
            68   17  20 1
            69   29  32 1
            70   39  42 1
            71   51  54 1
            72   61  63 1
///
ENTRY       C01937                      Compound
NAME        Methotrexate
FORMULA     C20H22N8O5
MASS        454.1713
REMARK      Same as: D00142
ENZYME      1.5.1.3 (I)
DBLINKS     CAS: 59-05-2
            PubChem: 5042
            ChEBI: 44185
            PDB-CCD: MTX
            NIKKAJI: J2.334E
ATOM        33
            1   C8y C    23.0300  -14.3500
            2   N5x N    23.0300  -15.7500
            3   C8y C    24.2900  -16.4500
            4   C8y C    25.4800  -15.7500
            5   C8y C    25.4800  -14.3500
            6   N5x N    24.2900  -13.6500
            7   N5x N    26.7400  -16.4500
            8   C8y C    27.9300  -15.7500
            9   C8x C    27.9300  -14.3500
            10  N5x N    26.7400  -13.6500
            11  N1a N    21.8400  -13.6500
            12  N1a N    24.2900  -17.8500
            13  C1b C    29.1200  -16.4500
            14  N1c N    30.3100  -15.7500
            15  C8y C    31.5000  -16.4500
            16  C1a C    30.3100  -14.3500
            17  C8x C    31.5000  -17.8500
            18  C8x C    32.7600  -18.5500
            19  C8y C    33.9500  -17.8500
            20  C8x C    33.9500  -16.4500
            21  C8x C    32.7600  -15.7500
            22  C5a C    35.1400  -18.5500
            23  N1b N    36.4000  -17.8500
            24  O5a O    35.1400  -19.9500
            25  C1c C    37.5900  -18.5500
            26  C1b C    38.7800  -17.8500
            27  C1b C    39.9700  -18.5500
            28  C6a C    41.1600  -17.8500
            29  O6a O    42.3500  -18.5500
            30  C6a C    37.5900  -19.9500
            31  O6a O    38.7800  -20.6500
            32  O6a O    36.3300  -20.6500
            33  O6a O    41.1600  -16.4500
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 2
            35   28  33 2
///
ENTRY       C01938                      Compound
NAME        Naphthazarin;
            5,8-Dihydroxy-1,4-naphthoquinone
FORMULA     C10H8O4
MASS        192.0423
DBLINKS     CAS: 475-38-7
            PubChem: 5043
            KNApSAcK: C00002846
            3DMET: B01519
            NIKKAJI: J12.362E
ATOM        14
            1   C8y C    31.1500  -12.8100
            2   C8y C    31.1500  -14.2100
            3   C5x C    32.3624  -14.9100
            4   C1x C    33.5749  -14.2100
            5   C1x C    33.5749  -12.8100
            6   C5x C    32.3624  -12.1100
            7   C8y C    29.9376  -12.1100
            8   C8x C    28.7251  -12.8100
            9   C8x C    28.7251  -14.2100
            10  C8y C    29.9376  -14.9100
            11  O5x O    32.3624  -10.7102
            12  O5x O    32.3624  -16.3098
            13  O1a O    29.9376  -10.7102
            14  O1a O    29.9376  -16.3098
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12    6  11 2
            13    3  12 2
            14    7  13 1
            15   10  14 1
///
ENTRY       C01939                      Compound
NAME        Neutral salt
ENZYME      2.7.1.63 (C)
DBLINKS     PubChem: 5044
///
ENTRY       C01941            NRP       Compound
NAME        Nocardicin A
FORMULA     C23H24N4O9
MASS        500.1543
SEQUENCE    0 Gly  1 Ser  2 Gly
  GENE      nocA [UP:Q5J1Q7]; nocB [UP:Q5J1Q6]
  ORGANISM  Nocardia uniformis subsp. tsuyamanensis
REMARK
COMMENT     0 and 2 Gly are modified by 4-hydroxyphenyl. (i.e.
            4-Hydroxyphenylglycine, HPG)
REACTION    R03073
PATHWAY     map07012  Cephalosporins - parenteral agents
ENZYME      5.1.1.14
DBLINKS     CAS: 39391-39-4
            PubChem: 5045
            ChEBI: 17711
            KNApSAcK: C00018088
            NIKKAJI: J17.397E
ATOM        36
            1   C1y C    28.5003  -19.1200
            2   C5x C    28.5017  -20.5144
            3   N1y N    29.8218  -20.5056
            4   C1x C    29.8832  -19.1151
            5   O5x O    27.5206  -21.5081
            6   N1b N    27.7982  -17.9042
            7   C5a C    26.5925  -18.6156
            8   C2c C    25.3759  -17.9133
            9   C8y C    24.1595  -18.6156
            10  O5a O    26.5992  -20.0202
            11  N2b N    25.3759  -16.5090
            12  C1c C    31.0542  -21.2187
            13  C8y C    32.2673  -20.5184
            14  C8x C    33.4802  -21.2187
            15  C6a C    31.0536  -22.6191
            16  O6a O    29.8240  -23.3284
            17  O6a O    32.2500  -23.3107
            18  C8x C    34.6931  -20.5184
            19  C8y C    34.6931  -19.1178
            20  C8x C    33.4802  -18.4174
            21  C8x C    32.2673  -19.1178
            22  O1a O    35.8913  -18.4259
            23  C8x C    22.9465  -17.9153
            24  C8x C    21.7335  -18.6156
            25  C8y C    21.7335  -20.0162
            26  C8x C    22.9465  -20.7166
            27  C8x C    24.1595  -20.0162
            28  O2a O    20.5049  -20.7285
            29  C1b C    19.2919  -20.0282
            30  C1b C    18.0789  -20.7285
            31  C1c C    16.8660  -20.0282
            32  C6a C    15.6530  -20.7285
            33  N1a N    16.8660  -18.6276
            34  O6a O    14.4193  -20.0159
            35  O6a O    15.6529  -22.1288
            36  O1b O    26.6088  -15.7968
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     2   5 2
            6     1   6 1 #Up
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    8  11 2
            12    3  12 1
            13   12  13 1
            14   13  14 1
            15   12  15 1 #Down
            16   15  16 2
            17   15  17 1
            18   14  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   13  21 2
            23   19  22 1
            24    9  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29    9  27 1
            30   25  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   31  33 1 #Down
            36   32  34 1
            37   32  35 2
            38   11  36 1
///
ENTRY       C01942                      Compound
NAME        Nonanoyl-CoA
FORMULA     C30H52N7O17P3S
MASS        907.2353
REMARK
DBLINKS     PubChem: 5046
            ChEBI: 27770
            3DMET: B04825
            NIKKAJI: J362.550H
ATOM        58
            1   N4y N     0.0310    2.3345
            2   C1y C    -0.2207    1.2793
            3   C8y C    -1.0310    2.3345
            4   C8x C     0.0310    2.9448
            5   O2x O    -0.7241    1.6414
            6   C1y C    -0.4069    0.7103
            7   C8y C    -1.0310    2.9448
            8   N5x N    -1.5621    2.0241
            9   N5x N    -0.5000    3.2552
            10  C1y C    -1.2172    1.2862
            11  C1y C    -1.0241    0.7103
            12  O1a O    -0.0483    0.2172
            13  C8y C    -1.5621    3.2483
            14  C8x C    -2.0897    2.3345
            15  C1b C    -1.7862    1.4655
            16  O2b O    -1.3379    0.2724
            17  N5x N    -2.0897    2.9448
            18  N1a N    -1.5655    3.8552
            19  O2b O    -2.6172    1.0724
            20  P1b P    -1.9828    0.2793
            21  P1b P    -3.5828    1.0621
            22  O1c O    -1.9345    0.8552
            23  O1c O    -2.5759    0.2621
            24  O1c O    -1.9862   -0.3310
            25  O2c O    -3.5862   -0.2207
            26  O1c O    -3.5793    1.6759
            27  O1c O    -4.1931    1.0724
            28  P1b P    -3.5793   -1.4586
            29  O2b O    -2.9483   -1.4448
            30  O1c O    -3.5931   -2.1759
            31  O1c O    -4.1897   -1.4483
            32  C1b C    -2.4241   -1.1448
            33  C1d C    -1.9000   -1.4483
            34  C1c C    -1.3759   -1.1448
            35  C1a C    -1.8862   -1.9586
            36  C1a C    -1.9138   -0.8207
            37  C5a C    -0.8483   -1.4483
            38  O1a O    -1.3759   -0.5379
            39  N1b N    -0.3241   -1.1448
            40  O5a O    -0.8483   -2.0552
            41  C1b C     0.2000   -1.4483
            42  C1b C     0.7276   -1.1448
            43  C5a C     1.2517   -1.4483
            44  N1b N     1.7793   -1.1448
            45  O5a O     1.2517   -2.0552
            46  C1b C     2.3034   -1.4483
            47  C1b C     2.8276   -1.1448
            48  S2a S     3.3517   -1.4448
            49  C5a C     3.8759   -1.1414
            50  C1b C     4.4034   -1.4448
            51  O5a O     3.8759   -0.5345
            52  C1b C     4.9276   -1.1414
            53  C1b C     5.4552   -1.4448
            54  C1b C     5.9793   -1.1414
            55  C1b C     6.5035   -1.4448
            56  C1b C     7.0310   -1.1414
            57  C1b C     7.5552   -1.4448
            58  C1a C     8.0828   -1.1414
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58    7   9 1
            59   10  11 1
            60   14  17 1
///
ENTRY       C01943                      Compound
NAME        Obtusifoliol;
            4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol;
            4alpha,14alpha-Dimethyl-24-methylene-5alpha-cholesta-8-en-3beta-ol
FORMULA     C30H50O
MASS        426.3862
REMARK
REACTION    R03775 R05731
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.70      5.5.1.9
DBLINKS     CAS: 16910-32-0
            PubChem: 5047
            ChEBI: 17791
            LipidBank: SST9079
            KNApSAcK: C00007368
            3DMET: B01520
            NIKKAJI: J69.979I
ATOM        31
            1   C1z C    16.5513  -15.1649
            2   C2y C    15.2457  -15.8344
            3   C1z C    16.5047  -13.8825
            4   C1x C    18.9301  -15.2117
            5   C1a C    16.5279  -16.7564
            6   C2y C    14.1140  -15.2408
            7   C1x C    15.2282  -17.3038
            8   C1y C    17.7006  -13.2114
            9   C1x C    15.3216  -13.1820
            10  C1a C    16.4930  -12.4994
            11  C1x C    18.8777  -13.9045
            12  C1z C    12.9194  -15.9163
            13  C1x C    14.1257  -13.8649
            14  C1x C    14.1723  -17.9924
            15  C1c C    17.7181  -11.8354
            16  C1y C    12.9835  -17.2980
            17  C1x C    11.7306  -15.2349
            18  C1a C    12.9777  -14.5404
            19  C1b C    18.9186  -11.1587
            20  C1a C    16.5338  -11.1294
            21  C1y C    11.7306  -17.9866
            22  C1x C    10.5349  -15.9163
            23  C1b C    20.1084  -11.8648
            24  C1y C    10.5349  -17.2980
            25  C1a C    11.7366  -19.4383
            26  C2c C    21.3031  -11.1879
            27  O1a O     9.3461  -17.9866
            28  C1c C    22.4931  -11.8939
            29  C2a C    21.2506   -9.9462
            30  C1a C    23.6936  -11.2172
            31  C1a C    22.4756  -13.4099
BOND        34
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Down
            4     2   6 2
            5     2   7 1
            6     3   8 1
            7     3   9 1
            8     3  10 1 #Up
            9     4  11 1
            10    6  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14   12  16 1
            15   12  17 1
            16   12  18 1 #Up
            17   15  19 1
            18   15  20 1 #Down
            19   16  21 1
            20   17  22 1
            21   19  23 1
            22   21  24 1
            23   21  25 1 #Down
            24   23  26 1
            25   24  27 1 #Up
            26   26  28 1
            27   26  29 2
            28   28  30 1
            29   28  31 1
            30    8  11 1
            31    9  13 1
            32   14  16 1
            33   22  24 1
            34    1   2 1
///
ENTRY       C01944                      Compound
NAME        Octanoyl-CoA
FORMULA     C29H50N7O17P3S
MASS        893.2197
REMARK
REACTION    R03776 R03777 R03778 R03779
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.8         1.3.1.38        1.3.3.6         1.3.99.3
            1.3.99.13       1.3.99.-        2.3.1.16        2.3.1.137
DBLINKS     CAS: 1264-52-4
            PubChem: 5048
            ChEBI: 15533
            PDB-CCD: CO8
            3DMET: B04826
            NIKKAJI: J358.061J
ATOM        57
            1   N4y N     0.1793    2.3966
            2   C1y C    -0.0828    1.3035
            3   C8y C    -0.9207    2.3966
            4   C8x C     0.1793    3.0345
            5   C1y C    -0.2724    0.7138
            6   O2x O    -0.6034    1.6793
            7   C8y C    -0.9207    3.0345
            8   N5x N    -1.4724    2.0759
            9   N5x N    -0.3724    3.3517
            10  C1y C    -0.9138    0.7138
            11  O1a O     0.0966    0.2034
            12  C1y C    -1.1138    1.3138
            13  C8y C    -1.4724    3.3483
            14  C8x C    -2.0172    2.3966
            15  O2b O    -1.2379    0.2621
            16  C1b C    -1.7035    1.4966
            17  N5x N    -2.0172    3.0345
            18  N1a N    -1.4759    3.9759
            19  P1b P    -1.9069    0.2655
            20  O2b O    -2.5655    1.0897
            21  O1c O    -1.8586    0.8655
            22  O1c O    -2.5241    0.2517
            23  O1c O    -1.9138   -0.3655
            24  P1b P    -3.5690    1.0793
            25  O2c O    -3.5690   -0.2517
            26  O1c O    -3.5655    1.7172
            27  O1c O    -4.2000    1.0897
            28  P1b P    -3.5655   -1.5345
            29  O2b O    -2.8793   -1.5345
            30  O1c O    -3.5621   -2.1690
            31  O1c O    -4.2931   -1.5379
            32  C1b C    -2.3690   -1.2103
            33  C1d C    -1.8241   -1.5241
            34  C1c C    -1.2793   -1.2069
            35  C1a C    -1.8069   -2.0552
            36  C1a C    -1.8345   -0.8724
            37  C5a C    -0.7345   -1.5241
            38  O1a O    -1.2793   -0.5793
            39  N1b N    -0.1897   -1.2069
            40  O5a O    -0.7310   -2.1517
            41  C1b C     0.3586   -1.5241
            42  C1b C     0.9034   -1.2069
            43  C5a C     1.4483   -1.5241
            44  N1b N     1.9931   -1.2069
            45  O5a O     1.4483   -2.1517
            46  C1b C     2.5379   -1.5241
            47  C1b C     3.0828   -1.2069
            48  S2a S     3.6241   -1.5207
            49  C5a C     4.1690   -1.2069
            50  C1b C     4.7138   -1.5207
            51  O5a O     4.1690   -0.5793
            52  C1b C     5.2586   -1.2069
            53  C1b C     5.8035   -1.5207
            54  C1b C     6.3483   -1.2069
            55  C1b C     6.8931   -1.5207
            56  C1b C     7.4379   -1.2069
            57  C1a C     7.9828   -1.5207
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
///
ENTRY       C01945                      Compound
NAME        Okadaic acid
FORMULA     C44H68O13
MASS        804.466
COMMENT     Source: prorocentrum lima [TAX:39448]
            PP1, PP2A inhibitor
ENZYME      3.1.3.16 (I)
DBLINKS     CAS: 78111-17-8
            PubChem: 5049
            PDB-CCD: OKA
            NIKKAJI: J328.374G
ATOM        57
            1   C1z C    -3.4724    0.1862
            2   O2x O    -3.0000   -0.0759
            3   O2x O    -3.9345    0.4552
            4   C1y C    -3.4724   -0.3517
            5   C2x C    -3.4724    0.7276
            6   C1y C    -2.5379    0.1966
            7   C1y C    -4.4000    0.1862
            8   C1x C    -3.9345   -0.6207
            9   O1a O    -3.0069   -0.6207
            10  C2y C    -3.0138    1.0000
            11  C1x C    -2.5414    0.7345
            12  C1c C    -2.0690   -0.0690
            13  C1x C    -4.4000   -0.3517
            14  C1b C    -4.8690    0.4552
            15  C1a C    -2.9966    1.5069
            16  C2b C    -1.6069    0.2069
            17  C1a C    -2.0655   -0.6000
            18  C1d C    -5.3345    0.1862
            19  C2b C    -1.1414   -0.0586
            20  C6a C    -5.7586    0.5172
            21  C1a C    -5.6035   -0.2759
            22  O1a O    -5.0655   -0.2759
            23  C1y C    -0.6759    0.2138
            24  O6a O    -5.7517    1.0138
            25  O6a O    -6.2483    0.3138
            26  O2x O    -0.2069   -0.0517
            27  C1x C    -0.5138    0.7655
            28  C1z C     0.2138    0.2069
            29  C1x C     0.0448    0.7655
            30  O2x O     0.6793    0.4759
            31  C1x C     0.2138   -0.3310
            32  C1y C     1.1448    0.2069
            33  C1x C     0.6793   -0.6000
            34  C1y C     1.1448   -0.3310
            35  C1y C     1.6138    0.4759
            36  O2x O     1.6138   -0.6000
            37  C2y C     2.0759    0.2069
            38  O1a O     1.6138    1.0138
            39  C1y C     2.0759   -0.3310
            40  C2a C     2.5414    0.4759
            41  C1c C     2.5414   -0.6000
            42  C1b C     3.1345   -0.3586
            43  O1a O     2.5414   -1.1345
            44  C1c C     3.7103   -0.6000
            45  C1y C     4.1724   -0.3310
            46  C1a C     3.7103   -1.1345
            47  O2x O     4.6379   -0.6000
            48  C1y C     4.1724    0.2069
            49  C1z C     5.1034   -0.3310
            50  C1x C     4.6379    0.4759
            51  C1a C     3.7103    0.4759
            52  C1x C     5.1034    0.2069
            53  C1x C     5.0966   -0.8586
            54  O2x O     5.5655   -0.0552
            55  C1x C     5.5621   -1.1276
            56  C1x C     6.0276   -0.3241
            57  C1x C     6.0276   -0.8621
BOND        63
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14   10  15 1
            15   12  16 1
            16   12  17 1 #Up
            17   14  18 1
            18   16  19 2
            19   18  20 1
            20   18  21 1 #Down
            21   18  22 1 #Up
            22   19  23 1
            23   20  24 1
            24   20  25 2
            25   23  26 1
            26   23  27 1
            27   28  26 1 #Down
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   41  43 1 #Down
            43   42  44 1
            44   44  45 1
            45   44  46 1 #Up
            46   45  47 1
            47   45  48 1
            48   47  49 1
            49   48  50 1
            50   48  51 1 #Down
            51   49  52 1
            52   49  53 1 #Down
            53   49  54 1 #Up
            54   53  55 1
            55   54  56 1
            56   55  57 1
            57    8  13 1
            58   10  11 1
            59   28  29 1
            60   33  34 1
            61   37  39 1
            62   50  52 1
            63   56  57 1
///
ENTRY       C01946            PK        Compound
NAME        Oleandomycin;
            Amimycin;
            Landomycin;
            Matromycin;
            Romicil
FORMULA     C35H61NO12
MASS        687.4194
SEQUENCE    0 Mak  1 Mtk  2 Mtn  3 Mte  4 Mtk  5 Mtk  6 Mtn
  GENE      0-2 oleA1 [UP:Q9KIV4]; 3-4 oleA2 [UP:Q9KIV3]; 5-6 orfB [UP:Q07017]
  ORGANISM  Streptomyces antibioticus
REMARK
COMMENT     Source: Streptomyces antibioticus [TAX:1890]
REACTION    R03780 R06457
PATHWAY     ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            map01052  Type I polyketide structures
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.7.1.136
DBLINKS     CAS: 3922-90-5
            PubChem: 5050
            ChEBI: 16869
            LIPIDMAPS: LMPK04000007
            3DMET: B01521
            NIKKAJI: J10.660G
ATOM        48
            1   C1z C    23.5055  -12.4797
            2   C1x C    23.4937  -11.0541
            3   O2x O    24.7191  -11.7728
            4   C1x C    23.5055  -13.8816
            5   C5x C    22.2921  -11.7728
            6   C1y C    24.7249  -14.5709
            7   C1y C    21.0845  -12.4797
            8   O5x O    22.2921  -10.3826
            9   C1y C    24.7249  -15.9729
            10  C1a C    25.9267  -13.8757
            11  C1y C    21.0845  -13.8816
            12  C1a C    19.8709  -11.7728
            13  C1y C    23.5055  -16.6738
            14  O2a O    25.9207  -16.6738
            15  C1y C    19.8709  -14.5709
            16  O1a O    22.2921  -14.5709
            17  C1y C    23.5055  -18.0700
            18  C1a C    22.6421  -15.6229
            19  C1y C    27.3287  -16.6444
            20  C1y C    19.8709  -15.9729
            21  C1a C    18.6634  -13.8757
            22  O2a O    24.7249  -18.7651
            23  C1y C    22.2921  -18.7651
            24  C1y C    28.0060  -15.4250
            25  O2x O    28.0474  -17.8402
            26  O7x O    21.0845  -16.6738
            27  C1a C    18.6575  -16.6798
            28  C1y C    25.9325  -19.4602
            29  C7x C    21.0845  -18.0700
            30  C1a C    22.2921  -20.1611
            31  C1y C    29.4022  -15.4014
            32  O1a O    27.2755  -14.2174
            33  C1y C    29.4374  -17.8166
            34  C1x C    25.9325  -20.8680
            35  O2x O    27.1401  -18.7651
            36  O6a O    19.8709  -18.7651
            37  C1x C    30.1149  -16.5973
            38  N1c N    30.0796  -14.1820
            39  C1a C    30.8394  -18.2584
            40  C1y C    27.1401  -21.5573
            41  C1y C    28.3477  -19.4602
            42  C1a C    29.3491  -12.9862
            43  C1a C    31.4698  -14.2285
            44  C1y C    28.3477  -20.8680
            45  O2a O    27.1461  -22.9534
            46  C1a C    29.5553  -18.7651
            47  O1a O    29.5553  -21.5573
            48  C1a C    25.9385  -23.6543
BOND        51
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 1 #Down
            10    7  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1
            17   13  18 1 #Down
            18   19  14 1 #Up
            19   15  20 1
            20   15  21 1 #Down
            21   17  22 1 #Down
            22   17  23 1
            23   19  24 1
            24   19  25 1
            25   20  26 1
            26   20  27 1 #Down
            27   28  22 1 #Down
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1
            31   24  32 1 #Down
            32   25  33 1
            33   28  34 1
            34   28  35 1
            35   29  36 2
            36   31  37 1
            37   31  38 1 #Up
            38   33  39 1 #Up
            39   34  40 1
            40   35  41 1
            41   38  42 1
            42   38  43 1
            43   40  44 1
            44   40  45 1 #Up
            45   41  46 1 #Up
            46   44  47 1 #Down
            47   45  48 1
            48    2   3 1
            49   26  29 1
            50   33  37 1
            51   41  44 1
///
ENTRY       C01948                      Compound
NAME        Pentadecanal
FORMULA     C15H30O
MASS        226.2297
REMARK
REACTION    R01703
ENZYME      1.11.1.3
DBLINKS     CAS: 2765-11-9
            PubChem: 5051
            ChEBI: 17302
            LipidBank: DLD0083
            3DMET: B00370
            NIKKAJI: J97.279G
ATOM        16
            1   C1b C    15.9141  -14.2119
            2   C1b C    17.1259  -14.9081
            3   C1b C    14.6955  -14.9081
            4   C1b C    18.3445  -14.2119
            5   C1b C    13.4836  -14.2119
            6   C1b C    19.5564  -14.9081
            7   C1b C    12.2715  -14.9081
            8   C1b C    20.7685  -14.2119
            9   C1b C    11.0531  -14.2119
            10  C1b C    21.9869  -14.9081
            11  C1b C     9.8410  -14.9081
            12  C1b C    23.1990  -14.2119
            13  C1b C     8.6289  -14.2119
            14  C4a C    24.4111  -14.9081
            15  C1a C     7.4105  -14.9081
            16  O4a O    25.6295  -14.2119
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2
///
ENTRY       C01949                      Compound
NAME        Pentan-2-one;
            2-Pentanone;
            Methyl propyl ketone
FORMULA     C5H10O
MASS        86.0732
REMARK
REACTION    R03781
ENZYME      3.7.1.7
DBLINKS     CAS: 107-87-9
            PubChem: 5052
            ChEBI: 16472
            LIPIDMAPS: LMFA12000003
            PDB-CCD: PNH
            3DMET: B00371
            NIKKAJI: J5.065B
ATOM        6
            1   C1b C    16.5306  -15.6354
            2   C5a C    17.7400  -14.9341
            3   C1b C    15.3148  -14.9341
            4   C1a C    18.9495  -15.6354
            5   O5a O    17.7400  -13.6018
            6   C1a C    14.1053  -15.6354
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       C01950                      Compound
NAME        Picolinamide
FORMULA     C6H6N2O
MASS        122.048
DBLINKS     CAS: 1452-77-3
            PubChem: 5053
            ChEBI: 8200
            NIKKAJI: J27.993E
ATOM        9
            1   C8y C    16.8790  -14.6186
            2   C8x C    15.5923  -15.3703
            3   N5x N    16.8790  -13.1289
            4   C5a C    18.1587  -15.3499
            5   C8x C    14.3125  -14.6186
            6   C8x C    15.5923  -12.3908
            7   N1a N    18.1587  -17.0363
            8   O5a O    19.1385  -14.3407
            9   C8x C    14.3125  -13.1289
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 2
///
ENTRY       C01951                      Compound
NAME        Piperitenone
FORMULA     C10H14O
MASS        150.1045
REMARK
REACTION    R03782
ENZYME      5.3.3.11
DBLINKS     CAS: 491-09-8
            PubChem: 5054
            ChEBI: 17304
            KNApSAcK: C00010889
            3DMET: B00372
            NIKKAJI: J6.050J
ATOM        11
            1   C2y C    15.8758  -15.6269
            2   C5x C    17.0990  -14.9159
            3   C1x C    14.6718  -14.9159
            4   C2c C    15.8758  -17.0230
            5   C2x C    17.0990  -13.5070
            6   O5x O    18.3096  -15.6141
            7   C1x C    14.6718  -13.5070
            8   C1a C    14.6655  -17.7146
            9   C1a C    17.0799  -17.7211
            10  C2y C    15.8758  -12.8089
            11  C1a C    15.8758  -11.4193
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10   10  11 1
            11    7  10 1
///
ENTRY       C01952                      Compound
NAME        Polyarginine
FORMULA     C12H26N8O3(C6H12N4O)n
DBLINKS     PubChem: 5055
            ChEBI: 53534
ATOM        34
            1   C1c C    -0.2759   -0.1897
            2   C5a C    -0.2793   -1.0103
            3   N1b N    -1.3724   -0.1862
            4   C1b C     0.3897    0.2966
            5   N1b N     1.0414   -1.6759
            6   O5a O    -0.9552   -1.4828
            7   C5a C    -2.4931   -1.1414
            8   C1b C     0.3897    1.1207
            9   C1c C     1.7759   -2.0448
            10  C1c C    -3.1379   -0.6448
            11  O5a O    -2.1966   -1.9069
            12  C1b C     1.1621    1.4000
            13  C1b C     2.4414   -1.5552
            14  C6a C     1.7759   -2.8655
            15  C1b C    -3.1552    0.2034
            16  N1a N    -3.8517   -1.1310
            17  N1b N     1.3035    2.2034
            18  C1b C     2.4414   -0.7310
            19  O6a O     1.1000   -3.3379
            20  O6a O     2.5483   -3.1379
            21  C1b C    -3.7759    0.6828
            22  C2c C     2.1241    2.3345
            23  C1b C     3.2103   -0.4552
            24  C1b C    -3.5276    1.4655
            25  N1a N     2.4138    3.0793
            26  N2a N     2.6586    1.6862
            27  N1b N     3.3517    0.3517
            28  N1b N    -4.0793    2.0655
            29  C2c C     4.1724    0.4828
            30  C2c C    -3.6828    2.8000
            31  N1a N     4.4621    1.2276
            32  N2a N     4.7103   -0.1690
            33  N1a N    -4.0966    3.4828
            34  N2a N    -2.9310    2.7828
BOND        33
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     9   5 1 #Up
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   17  22 1
            22   18  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   24  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   30  34 2
BRACKET     1    -2.0517   -1.1103   -2.0517   -0.2000
            1     0.2207   -0.8621    0.2207   -1.7724
            1  n
  ORIGINAL  1    1   2   3   4   6   8  12  17  22  25  26
  REPEAT    1
///
ENTRY       C01953                      Compound
NAME        Pregnenolone;
            5-Pregnen-3beta-ol-20-one;
            3beta-Hydroxypregn-5-en-20-one
FORMULA     C21H32O2
MASS        316.2402
REMARK      Same as: D00143
REACTION    R02216 R02724 R03783 R03784 R03933 R08942 R08943 R08978
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.145       1.14.13.100     1.14.15.6       1.14.99.9
            1.14.99.10      2.8.2.2         2.8.2.14        3.1.6.2
            5.3.3.1
DBLINKS     CAS: 145-13-1
            PubChem: 5056
            ChEBI: 16581
            PDB-CCD: PLO
            3DMET: B04827
            NIKKAJI: J11.381F
ATOM        23
            1   C1y C    22.9049  -19.0687
            2   C1y C    24.0801  -19.7482
            3   C1z C    21.7419  -19.7542
            4   C1x C    22.8926  -17.7100
            5   C1y C    25.2613  -19.0565
            6   C1x C    24.0923  -21.1070
            7   C2y C    21.7419  -21.1007
            8   C1x C    20.5729  -19.0932
            9   C1x C    24.0739  -17.0183
            10  C1z C    25.2676  -17.6978
            11  C1x C    27.6237  -19.0687
            12  C2x C    22.9170  -21.7803
            13  C1x C    20.5729  -21.7803
            14  C1x C    19.4161  -19.7542
            15  C1y C    26.4488  -17.0123
            16  C1x C    27.6300  -17.7038
            17  C1y C    19.4161  -21.1007
            18  C5a C    26.4488  -15.6413
            19  O1a O    18.2654  -21.7619
            20  C1a C    25.2981  -14.8330
            21  O5a O    27.6056  -14.8330
            22  C1a C    21.7419  -18.3492
            23  C1a C    25.2676  -16.2928
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1
            18   17  19 1 #Up
            19   18  20 1
            20   18  21 2
            21    7  12 2
            22    9  10 1
            23   14  17 1
            24   15  16 1
            25    3  22 1 #Up
            26   10  23 1 #Up
///
ENTRY       C01956                      Compound
NAME        Pyrazinamide;
            Pyrazinoic acid amide
FORMULA     C5H5N3O
MASS        123.0433
REMARK      Same as: D00144
DBLINKS     CAS: 98-96-4
            PubChem: 5057
            ChEBI: 45285
            PDB-CCD: PZA
            NIKKAJI: J3.990J
ATOM        9
            1   C8y C    16.5851  -14.5401
            2   C8x C    16.5851  -15.9475
            3   N5x N    15.3632  -13.8427
            4   C5a C    17.7880  -13.8427
            5   N5x N    15.3632  -16.6577
            6   C8x C    14.1604  -14.5401
            7   N1a N    18.9971  -14.5336
            8   O5a O    17.7880  -12.5180
            9   C8x C    14.1604  -15.9475
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6   9 1
///
ENTRY       C01957                      Compound
NAME        Secologanate
FORMULA     C16H22O10
MASS        374.1213
REMARK
REACTION    R05833 R05834
PATHWAY     ko00902  Monoterpenoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.3.9         2.1.1.50
DBLINKS     PubChem: 5058
            3DMET: B01522
            NIKKAJI: J37.628K
ATOM        26
            1   C1y C     8.2786   -5.8286
            2   C1y C     8.2786   -5.0182
            3   C1y C     8.9751   -6.2389
            4   C2b C     7.5820   -6.2286
            5   C2y C     8.9751   -4.6148
            6   C1b C     7.5820   -4.6148
            7   O2a O     9.5544   -7.1699
            8   O2x O     9.6786   -5.8286
            9   C2a C     6.8889   -5.8217
            10  C2x C     9.6786   -5.0182
            11  C6a C     8.9717   -3.8148
            12  C4a C     6.8889   -5.0182
            13  C1y C     8.5268   -7.6665
            14  O6a O     9.6682   -3.4113
            15  O6a O     8.2717   -3.4148
            16  O4a O     6.1958   -4.6148
            17  O2x O     7.8303   -7.2630
            18  C1y C     8.5268   -8.4665
            19  C1y C     7.1337   -7.6665
            20  C1y C     7.8303   -8.8734
            21  O1a O     9.2268   -8.8734
            22  C1y C     7.1337   -8.4665
            23  C1b C     6.4441   -7.2630
            24  O1a O     7.8303   -9.6734
            25  O1a O     6.4441   -8.8734
            26  O1a O     5.8268   -7.7803
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12   13   7 1 #Up
            13   11  14 1
            14   11  15 2
            15   12  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1 #Up
            24   22  25 1 #Down
            25   23  26 1
            26    8  10 1
            27   20  22 1
///
ENTRY       C01958                      Compound
NAME        Steryl ester;
            Sterol ester
FORMULA     C18H27O2R
REACTION    R02114 R02115 R02693
ENZYME      2.3.1.43        2.3.1.73        3.1.1.13
DBLINKS     PubChem: 5059
            ChEBI: 35915
ATOM        21
            1   C1y C    17.8533  -14.2507
            2   C1y C    19.0770  -14.9484
            3   C1y C    16.6485  -14.9611
            4   C1x C    17.8406  -12.8369
            5   C1y C    20.2945  -14.2382
            6   C1x C    19.0835  -16.3622
            7   C1y C    16.6485  -16.3560
            8   C1x C    15.4374  -14.2698
            9   C1x C    19.0643  -12.1267
            10  C1y C    20.3009  -12.8242
            11  C1x C    21.6387  -14.6692
            12  C1x C    17.8660  -17.0535
            13  C1x C    15.4374  -17.0597
            14  C1x C    14.2453  -14.9611
            15  C1x C    21.6514  -12.3930
            16  C1x C    22.4630  -13.5470
            17  C1y C    14.2453  -16.3560
            18  O7a O    13.0470  -17.0408
            19  C7a C    11.8550  -16.3433
            20  O6a O    11.8613  -14.9611
            21  R   R    10.6565  -17.0281
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21    7  12 1
            22    9  10 1
            23   14  17 1
            24   15  16 1
///
ENTRY       C01959                      Compound
NAME        Taurocyamine
FORMULA     C3H9N3O3S
MASS        167.0365
REACTION    R01686 R03785
PATHWAY     ko00430  Taurine and hypotaurine metabolism
ENZYME      2.1.4.1         2.7.3.4
DBLINKS     CAS: 543-18-0
            PubChem: 5060
            ChEBI: 17228
            3DMET: B00373
            NIKKAJI: J11.554A
ATOM        10
            1   S4a S    28.1282  -26.6880
            2   C1b C    26.8696  -26.6946
            3   O1d O    29.5337  -26.6880
            4   O1d O    28.1282  -25.2827
            5   O1d O    28.1282  -28.0870
            6   C1b C    25.6575  -25.9919
            7   N1b N    24.3054  -26.6946
            8   C2c C    23.0870  -25.9919
            9   N1a N    23.0870  -24.5928
            10  N2a N    21.8750  -26.6946
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C01960                      Compound
NAME        Tetrapeptide
FORMULA     C8H10N4O5R4
DBLINKS     PubChem: 5061
            ChEBI: 48030
ATOM        21
            1   C5a C    -0.8966    0.2000
            2   C1c C    -1.5552   -0.1793
            3   N1b N     0.2414   -0.1966
            4   O5a O    -0.8966    0.9517
            5   N1b N    -2.2103    0.2000
            6   R   R    -1.5552   -0.9414
            7   C1c C     0.9000    0.1828
            8   C5a C    -3.3862   -0.2862
            9   C5a C     1.5552   -0.1966
            10  R   R     0.9000    0.9345
            11  C1c C    -4.0448    0.0897
            12  O5a O    -3.3862   -1.0448
            13  N1b N     2.6034    0.3034
            14  O5a O     1.5552   -0.9552
            15  N1a N    -4.7000   -0.2862
            16  R   R    -4.0448    0.8483
            17  C1c C     3.2621   -0.0759
            18  C6a C     3.9138    0.3034
            19  R   R     3.2621   -0.8345
            20  O6a O     3.9138    1.0586
            21  O6a O     4.5724   -0.0759
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
///
ENTRY       C01961                      Compound
NAME        Thalassemine;
            L-Thalassemine
FORMULA     C8H19N4O6P
MASS        298.1042
DBLINKS     CAS: 40524-74-1
            PubChem: 5062
            NIKKAJI: J17.833K
ATOM        19
            1   O2b O    16.7436  -15.9687
            2   C1b C    17.9466  -16.6776
            3   C1b C    19.1622  -15.9904
            4   N1b N    20.3651  -16.6994
            5   C2c C    21.5806  -16.0120
            6   N1a N    22.7838  -16.7212
            7   N2a N    21.5932  -14.7479
            8   P1b P    15.3418  -15.9578
            9   O1c O    15.3418  -17.3542
            10  O1c O    15.3418  -14.5614
            11  O2b O    13.9454  -15.9578
            12  C1b C    13.9497  -14.5614
            13  C1c C    12.7426  -13.8593
            14  C6a C    12.7469  -12.4630
            15  O6a O    13.9479  -11.7745
            16  O6a O    11.5326  -11.7570
            17  N1c N    11.5238  -14.5580
            18  C1a C    10.3298  -13.8639
            19  C1a C    11.5194  -16.0165
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     1   8 1
            8     8   9 1
            9     8  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   13  17 1 #Down
            17   17  18 1
            18   17  19 1
///
ENTRY       C01962                      Compound
NAME        Thiocysteine
FORMULA     C3H7NO2S2
MASS        152.9918
REACTION    R02408
PATHWAY     ko00270  Cysteine and methionine metabolism
ENZYME      4.4.1.1         4.4.1.8
DBLINKS     CAS: 5652-32-4
            PubChem: 5063
            ChEBI: 28839
            PDB-CCD: CSS
            3DMET: B00374
            NIKKAJI: J2.365.199H
ATOM        8
            1   S1a S    12.5062  -12.3202
            2   S3a S    11.2995  -13.0198
            3   C1b C    10.0812  -12.3202
            4   C1c C     8.8687  -13.0198
            5   C6a C     7.6562  -12.3202
            6   N1a N     8.8687  -14.4189
            7   O6a O     6.4379  -13.0198
            8   O6a O     7.6562  -10.9211
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1 #Down
            6     5   7 1
            7     5   8 2
///
ENTRY       C01963                      Compound
NAME        Tolylacetate;
            p-Cresyl acetate;
            p-Tolyacetate
FORMULA     C9H10O2
MASS        150.0681
DBLINKS     CAS: 140-39-6
            PubChem: 5064
            NIKKAJI: J3.631E
ATOM        11
            1   C8y C    15.9381  -14.1757
            2   C8x C    14.7340  -14.8674
            3   C8x C    17.1614  -14.8674
            4   O7a O    15.9381  -12.7795
            5   C8x C    14.7340  -16.2764
            6   C8x C    17.1614  -16.2764
            7   C7a C    17.1421  -12.0813
            8   C8y C    15.9381  -16.9874
            9   C1a C    18.3527  -12.7730
            10  O6a O    17.1358  -10.6851
            11  C1a C    15.9381  -18.5236
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 2
///
ENTRY       C01964                      Compound
NAME        Tos-Ph-CH2Cl
FORMULA     C14H13ClO2S
MASS        280.0325
ENZYME      3.4.21.67 (I)
DBLINKS     PubChem: 5065
            NIKKAJI: J2.734.860B
ATOM        18
            1   C8y C    17.5920  -14.5590
            2   S4a S    16.1842  -14.5654
            3   C8x C    18.3024  -15.7730
            4   C8x C    18.2831  -13.3449
            5   C8y C    14.7828  -14.5719
            6   O3c O    16.1906  -15.9668
            7   O3c O    16.1842  -13.1576
            8   C8x C    19.6199  -15.7408
            9   C8x C    19.6845  -13.3954
            10  C8x C    14.0724  -15.7925
            11  C8x C    14.0531  -13.3449
            12  C8y C    20.3949  -14.5395
            13  C8x C    12.6517  -15.8054
            14  C8x C    12.6322  -13.3578
            15  C1b C    21.6930  -14.5903
            16  C8y C    11.9413  -14.5978
            17  X   Cl   22.4743  -15.8054
            18  C1a C    10.6238  -14.6419
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 2
            16   15  17 1
            17   16  18 1
            18    9  12 2
            19   14  16 1
///
ENTRY       C01965                      Compound
NAME        Trimethoprim
FORMULA     C14H18N4O3
MASS        290.1379
REMARK      Same as: D00145
ENZYME      1.5.1.3 (I)
DBLINKS     CAS: 738-70-5
            PubChem: 5066
            ChEBI: 45924
            PDB-CCD: TOP
            NIKKAJI: J9.454D
ATOM        21
            1   C8y C    15.9128  -15.6038
            2   C1b C    17.1236  -16.2959
            3   C8x C    14.6954  -16.3150
            4   C8x C    15.9128  -14.1943
            5   C8y C    18.3218  -15.5974
            6   C8y C    13.4846  -15.6038
            7   C8y C    14.6954  -13.4961
            8   C8y C    19.5327  -16.3085
            9   C8x C    18.3218  -14.1880
            10  C8y C    13.4846  -14.1943
            11  O2a O    12.2737  -16.2959
            12  O2a O    14.6891  -12.2457
            13  N5x N    20.7563  -15.5974
            14  N1a N    19.5262  -17.7688
            15  N5x N    19.5327  -13.4896
            16  O2a O    12.2800  -13.4961
            17  C1a C    11.1457  -15.5909
            18  C1a C    15.8936  -11.5410
            19  C8y C    20.7563  -14.1880
            20  C1a C    12.2800  -12.0357
            21  N1a N    21.9609  -13.4833
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   16  20 1
            20   19  21 1
            21    7  10 2
            22   15  19 1
///
ENTRY       C01967                      Compound
NAME        Ubiquinone-9;
            Ubiquinone-45;
            Coenzyme Q(9)
FORMULA     C54H82O4
MASS        794.6213
REMARK
REACTION    R07235
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
ENZYME      2.1.1.64
DBLINKS     CAS: 303-97-9
            PubChem: 5068
            ChEBI: 18160
            LipidBank: VCQ0002
            KNApSAcK: C00007442
            3DMET: B01523
            NIKKAJI: J11.404I
ATOM        58
            1   C1b C    21.9603   -8.4414
            2   C2b C    22.6747   -8.0289
            3   C2c C    23.3892   -8.4414
            4   C1a C    24.1037   -8.0289
            5   C1a C    23.3892   -9.2664
            6   C1b C    19.1024   -8.4414
            7   C2b C    19.8168   -8.0289
            8   C2c C    20.5313   -8.4414
            9   C1b C    21.2458   -8.0289
            10  C1a C    20.5313   -9.2664
            11  C1b C    16.2445   -8.4414
            12  C2b C    16.9590   -8.0289
            13  C2c C    17.6734   -8.4414
            14  C1b C    18.3879   -8.0289
            15  C1a C    17.6734   -9.2664
            16  C1b C    13.3866   -8.4414
            17  C2b C    14.1011   -8.0289
            18  C2c C    14.8155   -8.4414
            19  C1b C    15.5300   -8.0289
            20  C1a C    14.8155   -9.2664
            21  C1b C    10.5274   -8.4414
            22  C2b C    11.2418   -8.0289
            23  C2c C    11.9563   -8.4414
            24  C1b C    12.6708   -8.0289
            25  C1a C    11.9563   -9.2664
            26  C1b C     7.6695   -8.4414
            27  C2b C     8.3840   -8.0289
            28  C2c C     9.0984   -8.4414
            29  C1b C     9.8129   -8.0289
            30  C1a C     9.0984   -9.2664
            31  C1b C     4.8116   -8.4414
            32  C2b C     5.5261   -8.0289
            33  C2c C     6.2405   -8.4414
            34  C1b C     6.9550   -8.0289
            35  C1a C     6.2405   -9.2664
            36  C1b C     1.9574   -8.4414
            37  C2b C     2.6719   -8.0289
            38  C2c C     3.3864   -8.4414
            39  C1b C     4.1008   -8.0289
            40  C1a C     3.3864   -9.2664
            41  C1b C    -0.9009   -8.4456
            42  C2b C    -0.1864   -8.0331
            43  C2c C     0.5280   -8.4456
            44  C1b C     1.2425   -8.0331
            45  C1a C     0.5280   -9.2706
            46  C2y C    -1.6155   -8.0333
            47  C5x C    -2.3431   -8.4540
            48  C2y C    -1.6155   -7.1954
            49  C2y C    -3.0535   -8.0333
            50  O5x O    -2.3466   -9.2816
            51  C5x C    -2.3431   -6.7850
            52  C1a C    -0.9017   -6.7816
            53  C2y C    -3.0535   -7.1954
            54  O2a O    -3.7707   -8.4402
            55  O5x O    -2.3466   -5.9574
            56  O2a O    -3.7707   -6.7850
            57  C1a C    -4.4845   -8.0230
            58  C1a C    -3.7707   -5.9574
BOND        58
            1    28  30 1
            2    29  21 1
            3     8   9 1
            4    31  32 1
            5    16  17 1
            6    32  33 2
            7     3   5 1
            8    33  34 1
            9    17  18 2
            10   33  35 1
            11   34  26 1
            12    8  10 1
            13   18  19 1
            14   36  37 1
            15    9   1 1
            16   37  38 2
            17   18  20 1
            18   38  39 1
            19   19  11 1
            20   38  40 1
            21   39  31 1
            22    2   3 2
            23    1   2 1
            24   41  42 1
            25   21  22 1
            26   42  43 2
            27   11  12 1
            28   43  44 1
            29   22  23 2
            30   43  45 1
            31   44  36 1
            32    6   7 1
            33   23  24 1
            34   12  13 2
            35   23  25 1
            36   24  16 1
            37    3   4 1
            38   13  14 1
            39   26  27 1
            40    7   8 2
            41   27  28 2
            42   13  15 1
            43   28  29 1
            44   14   6 1
            45   46  47 1
            46   46  48 2
            47   47  49 1
            48   47  50 2
            49   48  51 1
            50   48  52 1
            51   49  53 2
            52   49  54 1
            53   51  55 2
            54   53  56 1
            55   54  57 1
            56   56  58 1
            57   51  53 1
            58   46  41 1
///
ENTRY       C01968                      Compound
NAME        Undecaprenol
FORMULA     C55H90O
MASS        766.6992
REMARK
DBLINKS     CAS: 15575-14-1
            PubChem: 5069
            ChEBI: 16591
            LipidBank: IIP0028
            3DMET: B00375
            NIKKAJI: J28.588I
ATOM        56
            1   C2b C    -2.9997   -8.7667
            2   C1b C    -2.2852   -8.3542
            3   C2c C    -3.7141   -8.3542
            4   C1a C    -4.4286   -8.7667
            5   C1a C    -3.7141   -7.5292
            6   C1b C    -1.5707   -8.7667
            7   C2b C    -0.1418   -8.7667
            8   C1b C     0.5727   -8.3542
            9   C2c C    -0.8563   -8.3542
            10  C1a C    -0.8563   -7.5292
            11  C1b C     1.2872   -8.7667
            12  C2b C     2.7161   -8.7667
            13  C1b C     3.4306   -8.3542
            14  C2c C     2.0016   -8.3542
            15  C1a C     2.0016   -7.5292
            16  C1b C     4.1450   -8.7667
            17  C2b C     5.5740   -8.7667
            18  C1b C     6.2885   -8.3542
            19  C2c C     4.8595   -8.3542
            20  C1a C     4.8595   -7.5292
            21  C1b C     7.0029   -8.7667
            22  C2b C     8.4319   -8.7667
            23  C1b C     9.1463   -8.3542
            24  C2c C     7.7174   -8.3542
            25  C1a C     7.7174   -7.5292
            26  C1b C     9.8608   -8.7667
            27  C2b C    11.2897   -8.7667
            28  C1b C    12.0042   -8.3542
            29  C2c C    10.5753   -8.3542
            30  C1a C    10.5753   -7.5292
            31  C1b C    12.7187   -8.7667
            32  C2b C    14.1476   -8.7667
            33  C1b C    14.8621   -8.3542
            34  C2c C    13.4332   -8.3542
            35  C1a C    13.4332   -7.5292
            36  C1b C    15.5766   -8.7667
            37  C2b C    17.0055   -8.7667
            38  C1b C    17.7200   -8.3542
            39  C2c C    16.2910   -8.3542
            40  C1a C    16.2910   -7.5292
            41  C1b C    18.4345   -8.7667
            42  C2b C    19.8634   -8.7667
            43  C1b C    20.5779   -8.3542
            44  C2c C    19.1489   -8.3542
            45  C1a C    19.1489   -7.5292
            46  C1b C    21.2923   -8.7667
            47  C2b C    22.7213   -8.7667
            48  C1b C    23.4358   -8.3542
            49  C2c C    22.0068   -8.3542
            50  C1a C    22.0068   -7.5292
            51  C1b C    24.1502   -8.7667
            52  C2b C    25.5792   -8.7667
            53  C1b C    26.2936   -8.3542
            54  C2c C    24.8647   -8.3542
            55  C1a C    24.8647   -7.5292
            56  O1a O    27.1373   -8.8250
BOND        55
            1    27  29 2
            2    29  26 1
            3    14  15 1
            4    29  30 1
            5    28  31 1
            6    13  16 1
            7     7   9 2
            8    32  33 1
            9     9   6 1
            10   32  34 2
            11   34  31 1
            12   17  18 1
            13   34  35 1
            14    3   5 1
            15   33  36 1
            16   17  19 2
            17   19  16 1
            18   37  38 1
            19    9  10 1
            20   37  39 2
            21   39  36 1
            22   19  20 1
            23   39  40 1
            24    1   3 2
            25   38  41 1
            26   18  21 1
            27    8  11 1
            28   42  43 1
            29    2   6 1
            30   42  44 2
            31   44  41 1
            32   22  23 1
            33   44  45 1
            34    1   2 1
            35   43  46 1
            36   22  24 2
            37   24  21 1
            38   47  48 1
            39   12  13 1
            40   47  49 2
            41   49  46 1
            42   24  25 1
            43   49  50 1
            44    3   4 1
            45   48  51 1
            46   23  26 1
            47   12  14 2
            48   52  53 1
            49   14  11 1
            50   52  54 2
            51   54  51 1
            52   27  28 1
            53   54  55 1
            54    7   8 1
            55   53  56 1
///
ENTRY       C01969                      Compound
NAME        Xanthommatin
FORMULA     C20H13N3O8
MASS        423.0703
REACTION    R03787
ENZYME      1.3.1.41
DBLINKS     CAS: 521-58-4
            PubChem: 5070
            ChEBI: 16550
            NIKKAJI: J11.359J
ATOM        31
            1   C8y C    17.7003  -15.6581
            2   C8y C    18.9182  -14.9350
            3   C8y C    17.7130  -17.0663
            4   N5x N    16.4823  -14.9602
            5   C8y C    20.1551  -15.6327
            6   C8y C    18.8991  -13.5077
            7   O2x O    16.4950  -17.7640
            8   C8x C    18.9499  -17.7640
            9   C8y C    15.2772  -15.6644
            10  N5x N    21.3158  -14.9032
            11  C8y C    20.1741  -17.0536
            12  C8x C    20.1298  -12.7781
            13  O1a O    17.6940  -12.8289
            14  C8y C    15.2772  -17.0599
            15  C8y C    14.0657  -14.9793
            16  C8y C    21.3794  -13.4761
            17  O5x O    21.3731  -17.7387
            18  C8x C    14.0657  -17.7640
            19  C5a C    14.0593  -13.5839
            20  C8x C    12.8667  -15.6644
            21  C6a C    22.5719  -12.7719
            22  C8x C    12.8667  -17.0599
            23  C1b C    12.8667  -12.8861
            24  O5a O    15.2581  -12.8988
            25  O6a O    23.7708  -13.4569
            26  O6a O    22.5528  -11.4654
            27  C1c C    11.6616  -13.5901
            28  C6a C    10.4626  -12.9051
            29  N1a N    11.6616  -15.0493
            30  O6a O    10.4626  -11.5285
            31  O6a O     9.2764  -13.6092
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 2
            24   21  25 1
            25   21  26 2
            26   23  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31    8  11 1
            32    9  14 1
            33   12  16 2
            34   20  22 2
///
ENTRY       C01970                      Compound
NAME        beta-Lactose;
            beta-D-Lactose
FORMULA     C12H22O11
MASS        342.1162
DBLINKS     CAS: 5965-66-2
            PubChem: 5071
            ChEBI: 36218
            PDB-CCD: LAT
            NIKKAJI: J223.917E
ATOM        23
            1   C1y C    18.2428  -13.1752
            2   C1y C    18.2428  -11.7653
            3   O2a O    17.0390  -13.8704
            4   C1y C    19.4531  -13.8704
            5   O2x O    19.4531  -11.0700
            6   C1b C    17.0455  -11.0700
            7   C1y C    15.8223  -14.5657
            8   C1y C    20.6764  -13.1752
            9   O1a O    19.4531  -15.2675
            10  C1y C    20.6764  -11.7653
            11  O1a O    15.9703  -11.9714
            12  O2x O    14.5991  -13.8704
            13  C1y C    15.8223  -15.9756
            14  O1a O    21.8930  -13.8704
            15  O1a O    21.8930  -11.0700
            16  C1y C    13.3887  -14.5657
            17  C1y C    14.5991  -16.6708
            18  O1a O    17.0390  -16.6708
            19  C1y C    13.3887  -15.9756
            20  C1b C    12.1914  -13.8704
            21  O1a O    14.5991  -18.0679
            22  O1a O    12.1914  -16.6708
            23  O1a O    11.1163  -14.7718
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       C01971                      Compound
NAME        beta-Maltose
FORMULA     C12H22O11
MASS        342.1162
REACTION    R07319
ENZYME      5.1.3.21
DBLINKS     CAS: 133-99-3
            PubChem: 5072
            ChEBI: 18147
ATOM        23
            1   C1y C    27.4952  -17.6709
            2   C1y C    27.4952  -16.2679
            3   O2a O    26.2844  -18.3695
            4   C1y C    28.7120  -18.3638
            5   O2x O    28.7120  -15.5692
            6   C1b C    26.2844  -15.5633
            7   C1y C    25.0735  -19.0682
            8   C1y C    29.9231  -17.6709
            9   O1a O    28.7120  -19.7668
            10  C1y C    29.9231  -16.2679
            11  O1a O    25.0735  -16.2679
            12  O2x O    23.8684  -18.3638
            13  C1y C    25.0735  -20.4712
            14  O1a O    31.1340  -18.3638
            15  O1a O    31.1340  -15.5692
            16  C1y C    22.6516  -19.0682
            17  C1y C    23.8684  -21.1641
            18  O1a O    26.2844  -21.1641
            19  C1y C    22.6516  -20.4712
            20  C1b C    21.4348  -18.3638
            21  O1a O    23.8684  -22.5671
            22  O1a O    21.4348  -21.1641
            23  O1a O    20.2239  -19.0682
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       C01972                      Compound
NAME        m7G(5')pppAm
FORMULA     C27H40N10O23P4R(C5H8O6PR)n
REACTION    R03788
ENZYME      2.1.1.62
DBLINKS     PubChem: 5073
ATOM        78
            1   C1y C    34.4400  -24.6400
            2   C1y C    34.0200  -23.3800
            3   C1y C    35.7700  -24.6400
            4   O2b O    33.5300  -26.3200
            5   O2x O    35.0700  -22.6800
            6   C1b C    33.3900  -22.1200
            7   C1y C    36.1200  -23.4500
            8   O1a O    36.5400  -25.6900
            9   P1b P    33.5300  -27.6500
            10  O2b O    32.0600  -22.1200
            11  R   R    37.3800  -23.0300
            12  O2b O    36.1200  -27.6500
            13  O1c O    33.5300  -28.9100
            14  O1c O    32.2000  -27.6500
            15  P1b P    29.9600  -22.1200
            16  C1b C    37.5200  -27.6500
            17  O2b O    29.9600  -20.7900
            18  O1c O    29.9600  -23.3800
            19  O1c O    28.6300  -22.1200
            20  C1y C    38.4300  -28.9800
            21  C1y C    29.9600  -19.5300
            22  C1y C    38.8500  -30.1700
            23  O2x O    39.4800  -28.2100
            24  C1y C    29.5400  -18.2700
            25  C1y C    31.2900  -19.5300
            26  C1y C    40.1800  -30.1700
            27  O1a O    37.9400  -31.5700
            28  C1y C    40.5300  -28.9800
            29  O2x O    30.5900  -17.5000
            30  C1b C    28.9100  -17.0100
            31  C1y C    31.6400  -18.2700
            32  O2a O    32.0600  -20.5800
            33  O1a O    40.9500  -31.2200
            34  R   R    41.7900  -28.5600
            35  O2b O    27.6500  -17.0100
            36  P1b P    26.2500  -17.0100
            37  O1c O    26.2500  -15.6100
            38  O1c O    26.2500  -18.4100
            39  O2c O    24.8500  -17.0100
            40  P1b P    23.4500  -17.0100
            41  O2c O    22.0500  -17.0100
            42  O1c O    23.4500  -15.6100
            43  O1c O    23.4500  -18.4100
            44  P1b P    20.6500  -17.0100
            45  O2b O    19.2500  -17.0100
            46  O1c O    20.6500  -15.6100
            47  O1c O    20.6500  -18.4100
            48  C1b C    17.9900  -16.3100
            49  C1y C    16.8000  -17.0100
            50  C1y C    14.7000  -17.0100
            51  C1y C    15.1200  -18.2000
            52  O2x O    15.7500  -16.2400
            53  C1y C    16.4500  -18.2000
            54  O1a O    14.4200  -19.3900
            55  O1a O    17.4300  -19.1800
            56  N4y N    13.4400  -15.0500
            57  C8y C    14.7700  -13.2300
            58  C8y C    14.7700  -14.6300
            59  N5x N    15.9600  -15.3300
            60  C8y C    17.2200  -14.6300
            61  N4x N    17.2200  -13.2300
            62  C8y C    15.9600  -12.5300
            63  N5y N    13.4400  -12.8100 #+
            64  C8x C    12.6000  -13.9300
            65  N1a N    18.4100  -15.3300
            66  O5x O    15.9600  -11.1300
            67  C1a C    12.7400  -11.6200
            68  C1a C    33.4600  -20.5800
            69  N5x N    29.1200  -14.0000
            70  C8x C    29.1200  -15.4000
            71  N5x N    30.3324  -16.1000
            72  C8y C    31.5449  -15.4000
            73  C8y C    31.5449  -14.0000
            74  C8y C    30.3324  -13.3000
            75  N4y N    32.8764  -15.8326
            76  C8x C    33.6993  -14.7000
            77  N5x N    32.8764  -13.5674
            78  N1a N    30.3324  -11.9000
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35    5   7 1
            36   26  28 1
            37   29  31 1
            38   35  36 1
            39   36  37 2
            40   36  38 1
            41   36  39 1
            42   39  40 1
            43   40  41 1
            44   40  42 2
            45   40  43 1
            46   41  44 1
            47   44  45 1
            48   44  46 2
            49   44  47 1
            50   45  48 1
            51   49  48 1 #Down
            52   50  51 1
            53   50  52 1
            54   51  53 1
            55   52  49 1
            56   53  49 1
            57   51  54 1 #Up
            58   53  55 1 #Up
            59   50  56 1 #Down
            60   57  58 2
            61   58  59 1
            62   59  60 2
            63   60  61 1
            64   61  62 1
            65   57  62 1
            66   57  63 1
            67   63  64 2
            68   64  56 1
            69   58  56 1
            70   60  65 1
            71   62  66 2
            72   63  67 1
            73   32  68 1
            74   69  70 1
            75   70  71 2
            76   71  72 1
            77   72  73 2
            78   73  74 1
            79   69  74 2
            80   72  75 1
            81   75  76 1
            82   76  77 2
            83   73  77 1
            84   74  78 1
            85   31  75 1 #Up
BRACKET     1    31.3600  -22.7500   31.3600  -21.3500
            1    34.5800  -27.1600   34.5800  -28.6300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C01973                      Compound
NAME        m7G(5')pppAn
DBLINKS     PubChem: 5074
///
ENTRY       C01974                      Compound
NAME        m7G(5')pppGn
DBLINKS     PubChem: 5075
///
ENTRY       C01977                      Compound
NAME        tRNA guanine
FORMULA     C10H14N5O8P(C5H8O6PR)n(C5H8O6PR)n
REACTION    R00597 R00598 R00600 R02917 R03789
ENZYME      2.1.1.31        2.1.1.32        2.1.1.33        2.1.1.34
            2.4.2.29
DBLINKS     PubChem: 5077
ATOM        50
            1   C1y C    18.4100  -23.0300
            2   C1y C    19.8100  -23.0300
            3   C1y C    20.2300  -21.7000
            4   C1y C    19.1100  -20.8600
            5   O2x O    17.9900  -21.7000
            6   O2b O    20.7900  -24.0100
            7   C1b C    17.2200  -23.7300
            8   R   R    18.4100  -19.6700
            9   O2b O    15.8200  -23.7300
            10  P1b P    14.4200  -23.7300
            11  O1c O    14.4200  -25.1300
            12  O1c O    14.4200  -22.3300
            13  O1c O    13.0200  -23.7300
            14  C1y C    27.7200  -23.3100
            15  C1y C    29.1200  -23.3100
            16  C1y C    29.5400  -21.9800
            17  C1y C    28.4200  -21.1400
            18  O2x O    27.3000  -21.9800
            19  O2b O    29.8900  -24.1500
            20  C1b C    26.5300  -24.0100
            21  O2b O    25.1300  -24.0100
            22  P1b P    23.7300  -24.0100
            23  O1c O    23.7300  -25.4100
            24  O1c O    23.7300  -22.6100
            25  C1y C    36.4000  -23.4500
            26  C1y C    37.8000  -23.4500
            27  C1y C    38.2200  -22.1200
            28  C1y C    37.1000  -21.2800
            29  O2x O    35.9800  -22.1200
            30  O1a O    38.7800  -24.4300
            31  C1b C    35.2100  -24.1500
            32  R   R    36.4000  -20.0900
            33  O2b O    33.8100  -24.1500
            34  P1b P    32.4100  -24.1500
            35  O1c O    32.4100  -25.5500
            36  O1c O    32.4100  -22.7500
            37  C8y C    28.0000  -17.9900
            38  C8y C    28.0000  -19.3900
            39  N5x N    26.8100  -20.0900
            40  C8y C    25.5500  -19.3900
            41  N4x N    25.5500  -17.9900
            42  C8y C    26.8100  -17.2900
            43  N4y N    29.3300  -19.8100
            44  C8x C    30.1700  -18.6900
            45  N5x N    29.3300  -17.5700
            46  N1a N    24.3600  -20.0900
            47  O5x O    26.8100  -15.8900
            48  O1a O    21.2199  -20.7101
            49  O1a O    30.5299  -20.9901
            50  O1a O    39.2099  -21.1301
BOND        54
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 1
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   40  46 1
            50   42  47 2
            51   17  43 1 #Up
            52    3  48 1 #Down
            53   16  49 1 #Down
            54   27  50 1 #Down
BRACKET     1    14.0700  -26.3900   14.0700  -19.0400
            1    22.1900  -19.0400   22.1900  -26.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  49
  REPEAT    1
            2    32.0600  -26.8100   32.0600  -19.4600
            2    40.1800  -19.4600   40.1800  -26.8100
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  51
  REPEAT    2
///
ENTRY       C01978                      Compound
NAME        tRNA queuine
FORMULA     C17H24N5O10P(C5H8O6PR)n(C5H8O6PR)n
REACTION    R03789
ENZYME      2.4.2.29
DBLINKS     PubChem: 5078
ATOM        59
            1   C1y C    13.0200  -16.5200
            2   C1y C    14.4200  -16.5200
            3   C1y C    14.8400  -15.1900
            4   C1y C    13.7200  -14.3500
            5   O2x O    12.6000  -15.1900
            6   O2b O    15.4000  -17.5000
            7   C1b C    11.8300  -17.2200
            8   R   R    13.0200  -13.1600
            9   O2b O    10.4300  -17.2200
            10  P1b P     9.0300  -17.2200
            11  O1c O     9.0300  -18.6200
            12  O1c O     9.0300  -15.8200
            13  O1c O     7.6300  -17.2200
            14  C1y C    22.3300  -16.8000
            15  C1y C    23.7300  -16.8000
            16  C1y C    24.1500  -15.4700
            17  C1y C    23.0300  -14.6300
            18  O2x O    21.9100  -15.4700
            19  O2b O    24.5000  -17.6400
            20  C1b C    21.1400  -17.5000
            21  O2b O    19.7400  -17.5000
            22  P1b P    18.3400  -17.5000
            23  O1c O    18.3400  -18.9000
            24  O1c O    18.3400  -16.1000
            25  C1y C    31.0100  -16.9400
            26  C1y C    32.4100  -16.9400
            27  C1y C    32.8300  -15.6100
            28  C1y C    31.7100  -14.7700
            29  O2x O    30.5900  -15.6100
            30  O1a O    33.3900  -17.9200
            31  C1b C    29.8200  -17.6400
            32  R   R    31.0100  -13.5800
            33  O2b O    28.4200  -17.6400
            34  P1b P    27.0200  -17.6400
            35  O1c O    27.0200  -19.0400
            36  O1c O    27.0200  -16.2400
            37  C8y C    22.6100  -11.4800
            38  C8y C    22.6100  -12.8800
            39  N5x N    21.4200  -13.5800
            40  C8y C    20.1600  -12.8800
            41  N4x N    20.1600  -11.4800
            42  C8y C    21.4200  -10.7800
            43  N4y N    23.9400  -13.3000
            44  C8x C    24.7800  -12.1800
            45  C8y C    23.9400  -11.0600
            46  N1a N    18.9700  -13.5800
            47  O5x O    21.4200   -9.3800
            48  O1a O    15.8299  -14.2001
            49  O1a O    25.1399  -14.4801
            50  O1a O    33.8199  -14.6201
            51  C1b C    24.3023   -9.7077
            52  N1b N    25.6546   -9.3454
            53  C1y C    25.6546   -7.9454
            54  C2x C    26.7483   -7.1511
            55  C2x C    26.3308   -5.8656
            56  C1y C    24.9792   -5.8653
            57  C1y C    24.5613   -7.1507
            58  O1a O    23.2090   -7.5130
            59  O1a O    23.9893   -4.8754
BOND        64
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 1
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   40  46 1
            50   42  47 2
            51   17  43 1 #Up
            52    3  48 1 #Down
            53   16  49 1 #Down
            54   27  50 1 #Down
            55   45  51 1
            56   51  52 1
            57   53  52 1 #Down
            58   53  54 1
            59   54  55 2
            60   55  56 1
            61   56  57 1
            62   53  57 1
            63   57  58 1 #Up
            64   56  59 1 #Up
BRACKET     1     8.6800  -19.8800    8.6800  -12.5300
            1    16.8000  -12.5300   16.8000  -19.8800
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  49
  REPEAT    1
            2    26.6700  -20.3000   26.6700  -12.9500
            2    34.7900  -12.9500   34.7900  -20.3000
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  51
  REPEAT    2
///
ENTRY       C01983                      Compound
NAME        (R)-Mandelate;
            (R)-2-Hydroxy-2-phenylacetic acid;
            (R)-2-Hydroxy-2-phenylacetate;
            (R)-Mandelic acid
FORMULA     C8H8O3
MASS        152.0473
REMARK
REACTION    R03790 R03791 R05783
PATHWAY     ko00622  Toluene and xylene degradation
ENZYME      1.2.1.-         3.5.1.86        5.1.2.2
DBLINKS     PubChem: 5080
            ChEBI: 17656
            PDB-CCD: RMN
            NIKKAJI: J43.326H
ATOM        11
            1   C8y C    15.9132  -14.8858
            2   C1c C    15.9069  -13.4894
            3   C8x C    14.7026  -15.5841
            4   C8x C    17.1304  -15.5841
            5   C6a C    17.1112  -12.7911
            6   O1a O    14.6263  -12.7276
            7   C8x C    14.7026  -16.9933
            8   C8x C    17.1304  -16.9933
            9   O6a O    18.3219  -13.4829
            10  O6a O    17.1047  -11.4010
            11  C8x C    15.9132  -17.7042
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 2
            11    8  11 1
///
ENTRY       C01984                      Compound
NAME        (S)-Mandelate;
            (S)-2-Hydroxy-2-phenylacetic acid;
            (S)-2-Hydroxy-2-phenylacetate;
            (S)-Mandelic acid
FORMULA     C8H8O3
MASS        152.0473
REMARK
REACTION    R03791 R03792 R03793 R03794 R07664
PATHWAY     ko00622  Toluene and xylene degradation
ENZYME      1.1.1.-         1.1.99.31       1.14.16.6       5.1.2.2
DBLINKS     CAS: 17199-29-0
            PubChem: 5081
            ChEBI: 32800
            PDB-CCD: SMN
            3DMET: B00376
            NIKKAJI: J74.069A
ATOM        11
            1   C8y C    15.9132  -14.8858
            2   C1c C    15.9069  -13.4894
            3   C8x C    14.7026  -15.5841
            4   C8x C    17.1304  -15.5841
            5   C6a C    17.1112  -12.7911
            6   O1a O    14.6963  -12.7976
            7   C8x C    14.7026  -16.9933
            8   C8x C    17.1304  -16.9933
            9   O6a O    18.3219  -13.4829
            10  O6a O    17.1047  -11.4010
            11  C8x C    15.9132  -17.7042
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 2
            11    8  11 1
///
ENTRY       C01985                      Compound
NAME        11-Oxosteroid
REACTION    R03203
ENZYME      1.1.1.146
DBLINKS     PubChem: 5082
            ChEBI: 47787
///
ENTRY       C01986                      Compound
NAME        16-Oxosteroid
FORMULA     C19H30O2
MASS        290.2246
COMMENT     generic compound in reaction hierarchy
REACTION    R03226 R03227
ENZYME      1.1.1.147
DBLINKS     PubChem: 5083
            ChEBI: 47786
            NIKKAJI: J2.734.876I
ATOM        21
            1   C1y C    17.1860  -15.2716
            2   C1y C    15.9675  -14.5670
            3   C1y C    18.4111  -14.5543
            4   C1x C    17.1924  -16.7504
            5   C1z C    14.7551  -15.2779
            6   C1x C    15.9548  -13.1581
            7   C1z C    18.4174  -13.1391
            8   C1x C    19.7501  -14.9860
            9   C1x C    15.9738  -17.3725
            10  C1y C    14.7551  -16.6743
            11  C1x C    13.5429  -14.5862
            12  C1a C    14.7489  -13.9007
            13  C1x C    17.1797  -12.4408
            14  C1x C    19.7628  -12.7137
            15  C1a C    18.4363  -11.8061
            16  C5x C    20.5817  -13.8626
            17  C1x C    13.5429  -17.3787
            18  C1x C    12.3496  -15.2779
            19  O5x O    21.9589  -13.8753
            20  C1y C    12.3496  -16.6743
            21  O1a O    11.1501  -17.3598
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   16  19 2
            19   17  20 1
            20   20  21 1
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
///
ENTRY       C01987                      Compound
NAME        2-Aminophenol;
            2-Hydroxyaniline;
            2-Aminobenzenol;
            o-Aminophenol
FORMULA     C6H7NO
MASS        109.0528
REACTION    R00074 R02669 R05383 R05405 R08762
PATHWAY     ko00380  Tryptophan metabolism
            ko00626  Naphthalene and anthracene degradation
ENZYME      1.10.3.4        1.13.11.-       4.1.1.-         5.4.4.1
DBLINKS     CAS: 95-55-6
            PubChem: 5084
            ChEBI: 18112
            KNApSAcK: C00007533
            PDB-CCD: 2AF
            3DMET: B00377
            NIKKAJI: J3.955A
ATOM        8
            1   C8y C    17.1540  -14.5209
            2   C8y C    15.9332  -13.8244
            3   C8x C    17.1540  -15.9273
            4   N1a N    18.3557  -13.8179
            5   C8x C    14.7316  -14.5209
            6   O1a O    15.9332  -12.4310
            7   C8x C    15.9332  -16.6366
            8   C8x C    14.7316  -15.9273
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   8 2
///
ENTRY       C01988                      Compound
NAME        2-Nitrophenol
FORMULA     C6H5NO3
MASS        139.0269
REACTION    R00828
ENZYME      1.14.13.31
DBLINKS     CAS: 88-75-5
            PubChem: 5085
            ChEBI: 16260
            NIKKAJI: J355G
ATOM        10
            1   C8y C    16.5416  -14.5541
            2   C8y C    15.3179  -13.8556
            3   C8x C    16.5416  -15.9637
            4   N2b N    17.7462  -13.8556 #+
            5   C8x C    14.1132  -14.5541
            6   O1a O    15.3114  -12.6052
            7   C8x C    15.3179  -16.6750
            8   O3a O    17.7462  -12.1852
            9   O3a O    18.9572  -14.5413 #-
            10  C8x C    14.1132  -15.9637
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    7  10 2
///
ENTRY       C01989                      Compound
NAME        3-Ethylmalate
FORMULA     C6H10O5
MASS        162.0528
REACTION    R01180
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
ENZYME      2.3.3.7
DBLINKS     PubChem: 5086
            ChEBI: 15591
            3DMET: B04828
            NIKKAJI: J1.306.755D
ATOM        11
            1   C1c C    15.9377  -14.5418
            2   C1c C    17.1494  -13.8431
            3   C6a C    14.7323  -13.8431
            4   C1b C    15.9377  -15.9331
            5   C6a C    18.3548  -14.5418
            6   O1a O    17.1494  -12.4518
            7   O6a O    14.7323  -12.4518
            8   O6a O    13.5206  -14.5418
            9   C1a C    14.7323  -16.6320
            10  O6a O    18.3104  -16.2072
            11  O6a O    19.5599  -13.8431
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
///
ENTRY       C01990                      Compound
NAME        3-Oxalomalate;
            3-Oxalomalic acid
FORMULA     C6H6O8
MASS        206.0063
REACTION    R00477
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
ENZYME      4.1.3.13
DBLINKS     CAS: 3687-15-8
            PubChem: 5087
            ChEBI: 30926
            3DMET: B04829
ATOM        14
            1   C1c C    15.9269  -13.8762
            2   C1c C    17.1322  -13.1837
            3   C5a C    15.9269  -15.2737
            4   C6a C    14.7217  -13.1837
            5   C6a C    18.3437  -13.8762
            6   O1a O    17.1322  -11.7862
            7   C6a C    14.7154  -15.9660
            8   O5a O    17.1385  -15.9660
            9   O6a O    14.7217  -11.7862
            10  O6a O    13.5101  -13.8762
            11  O6a O    18.3694  -15.4778
            12  O6a O    19.5490  -13.1774
            13  O6a O    13.5101  -15.2672
            14  O6a O    14.7089  -17.4335
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    7  13 1
            13    7  14 2
///
ENTRY       C01991                      Compound
NAME        4-Hydroxyacid;
            4-Hydroxyalkanoic acid;
            4-Hydroxycarboxylic acid
FORMULA     C4H8O3
MASS        104.0473
COMMENT     generic compound in reaction hierarchy
REACTION    R03708
ENZYME      3.1.1.25
DBLINKS     PubChem: 5088
            NIKKAJI: J2.691C
ATOM        7
            1   C6a C    28.9481  -21.5952
            2   C1b C    27.7563  -20.9144
            3   O6a O    28.9481  -23.1753
            4   O6a O    30.1332  -20.9144
            5   C1b C    26.5711  -21.5952
            6   C1b C    25.3793  -20.9144
            7   O1a O    24.1942  -21.5952
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
///
ENTRY       C01992                      Compound
NAME        5'-Nucleotide
FORMULA     C5H10O7PR
DBLINKS     PubChem: 5089
ATOM        14
            1   P1b P    -1.5690    0.9345
            2   O2b O    -0.7414    0.9345
            3   O1c O    -2.3931    0.9345
            4   O1c O    -1.5690    1.7552
            5   O1c O    -1.5724    0.1069
            6   C1b C    -0.5793    0.1276
            7   C1y C     0.2034   -0.1276
            8   C1y C     0.4552   -0.9172
            9   O2x O     0.8690    0.3483
            10  C1y C     1.2862   -0.9172
            11  O1a O    -0.0310   -1.5862
            12  C1y C     1.5414   -0.1276
            13  O1a O     1.7724   -1.5862
            14  R   R     2.3276    0.1276
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1
///
ENTRY       C01993                      Compound
NAME        5'-Oxoinosine;
            5'-Dehydroinosine
FORMULA     C10H10N4O5
MASS        266.0651
REACTION    R00055 R05822
ENZYME      1.1.3.28
DBLINKS     PubChem: 5090
            ChEBI: 27427
            NIKKAJI: J2.734.892K
ATOM        19
            1   N4y N    18.7696  -14.3608
            2   C8y C    17.4651  -13.9489
            3   C1y C    17.9084  -16.3081
            4   C8x C    19.5686  -13.2684
            5   C8y C    17.4651  -12.5756
            6   N5x N    16.2730  -14.6416
            7   O2x O    16.8035  -15.5155
            8   C1y C    17.4901  -17.6065
            9   N5x N    18.7696  -12.1513
            10  C8y C    16.2730  -11.8953
            11  C8x C    15.0995  -13.9489
            12  C1y C    15.7113  -16.3081
            13  C1y C    16.1231  -17.6065
            14  O1a O    18.2891  -18.6987
            15  N4x N    15.0995  -12.5756
            16  O5x O    16.2730  -10.6747
            17  C4a C    14.4255  -15.8775
            18  O1a O    15.3243  -18.6987
            19  O4a O    13.4080  -16.7825
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 2
            19    5   9 1
            20   11  15 1
            21   12  13 1
///
ENTRY       C01994                      Compound
NAME        AMP-ubiquitin
DBLINKS     PubChem: 5091
///
ENTRY       C01995                      Compound
NAME        Acetone oxime;
            Acetoxime
FORMULA     C3H7NO
MASS        73.0528
REACTION    R03796
ENZYME      2.6.3.1
DBLINKS     CAS: 127-06-0
            PubChem: 5092
            ChEBI: 15349
            3DMET: B00378
            NIKKAJI: J2.515A
ATOM        5
            1   C2c C    15.6248  -14.3500
            2   N2b N    16.9155  -13.6415
            3   C1a C    15.6248  -16.0373
            4   C1a C    14.5868  -13.7568
            5   O1b O    18.4480  -14.4543
BOND        4
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
///
ENTRY       C01996                      Compound
NAME        Acetylcholine;
            O-Acetylcholine
FORMULA     C7H16NO2
MASS        146.1181
REMARK
REACTION    R01023 R01026
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko04080  Neuroactive ligand-receptor interaction
            ko04810  Regulation of actin cytoskeleton
            ko04970  Salivary secretion
            ko04971  Gastric acid secretion
            ko04972  Pancreatic secretion
ENZYME      2.3.1.6         3.1.1.7         3.1.1.8
DBLINKS     CAS: 51-84-3
            PubChem: 5093
            ChEBI: 15355
            PDB-CCD: ACH
            3DMET: B00379
            NIKKAJI: J4.127K
ATOM        10
            1   N1d N    22.3189  -15.4000 #+
            2   C1b C    23.5027  -16.0881
            3   C1a C    21.5840  -16.7355
            4   C1a C    21.6365  -14.0646
            5   C1a C    20.9542  -15.4000
            6   C1b C    24.6866  -15.4000
            7   O7a O    25.8704  -16.0881
            8   C7a C    27.0543  -15.4000
            9   C1a C    28.2382  -16.0881
            10  O6a O    27.0543  -14.0353
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C01997                      Compound
NAME        Histone N6-acetyl-L-lysine;
            Acetylhistone
FORMULA     C9H15N3O3R2
REACTION    R03552
ENZYME      2.3.1.48
DBLINKS     PubChem: 5094
ATOM        17
            1   C1c C    24.7851  -22.0388
            2   C5a C    23.5746  -22.7405
            3   N1b N    24.7851  -20.6412
            4   C1b C    25.9954  -22.7405
            5   N1b N    22.3581  -22.0388
            6   O5a O    23.5746  -24.1382
            7   C5a C    23.5746  -19.9395
            8   C1b C    27.2059  -22.0388
            9   R   R    21.1476  -22.7405
            10  O5a O    22.3581  -20.6412
            11  R   R    23.5746  -18.5419
            12  C1b C    28.4164  -22.7405
            13  C1b C    29.6328  -22.0388
            14  N1b N    30.8433  -22.7405
            15  C5a C    32.0558  -22.0405
            16  O5a O    32.0558  -20.6405
            17  C1a C    33.2682  -22.7405
BOND        16
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
///
ENTRY       C01998                      Compound
NAME        Acrylonitrile;
            Propenenitrile;
            Vinyl cyanide
FORMULA     C3H3N
MASS        53.0265
REACTION    R05358 R05379
PATHWAY     ko00643  Styrene degradation
ENZYME      3.5.5.7         4.2.1.84
DBLINKS     CAS: 107-13-1
            PubChem: 5095
            ChEBI: 28217
            3DMET: B00380
            NIKKAJI: J4.055J
ATOM        4
            1   N3a N    15.2600  -17.0100
            2   C3b C    16.4724  -17.7100
            3   C2b C    17.6849  -17.0100
            4   C2a C    18.8973  -17.7100
BOND        3
            1     1   2 3
            2     2   3 1
            3     3   4 2
///
ENTRY       C02000                      Compound
NAME        Alkyl sulfate
FORMULA     HSO4R
REACTION    R00629
ENZYME      2.8.2.2
DBLINKS     PubChem: 5096
ATOM        6
            1   S4a S    17.3542  -14.6300
            2   O2a O    15.9832  -14.6300
            3   O1d O    18.7191  -14.6300
            4   O1d O    17.3542  -13.2590
            5   O1d O    17.3542  -16.0648
            6   R   R    14.4550  -14.6300
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
///
ENTRY       C02001                      Compound
NAME        Allyl alcohol;
            2-Propen-1-ol
FORMULA     C3H6O
MASS        58.0419
REACTION    R03572
ENZYME      1.1.1.54
DBLINKS     CAS: 107-18-6
            PubChem: 5097
            ChEBI: 16605
            3DMET: B00381
            NIKKAJI: J4.059B
ATOM        4
            1   C2b C    15.9147  -14.9077
            2   C1b C    17.1253  -14.2123
            3   C2a C    14.6974  -14.2123
            4   O1a O    18.3426  -14.9077
BOND        3
            1     1   2 1
            2     1   3 2
            3     2   4 1
///
ENTRY       C02002            Peptide   Compound
NAME        C3a anaphylatoxin
SEQUENCE    Ser Val Gln Leu Thr Glu Lys Arg Met Asp Lys Val Gly Lys Tyr Pro
            Lys Glu Leu Arg Lys Cys Cys Glu Asp Gly Met Arg Glu Asn Pro Met
            Arg Phe Ser Cys Gln Arg Arg Thr Arg Phe Ile Ser Leu Gly Glu Ala
            Cys Lys Lys Val Phe Leu Asp Cys Cys Asn Tyr Ile Thr Glu Leu Arg
            Arg Gln His Ala Arg Ala Ser His Leu Gly Leu Ala Arg
  ORGANISM  Human [HSA:718]
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
DBLINKS     PubChem: 5098
            NIKKAJI: J2.734.903J
///
ENTRY       C02003                      Compound
NAME        Anthocyanidin
FORMULA     C15H9O5R2
COMMENT     generic compound in reaction hierarchy
REACTION    R03797 R07351 R07352
ENZYME      1.3.1.77        2.4.1.115
DBLINKS     PubChem: 5099
            ChEBI: 16366
ATOM        22
            1   C8y C    28.2969  -17.3370
            2   C8y C    27.0398  -16.4484
            3   O2x O    29.5247  -16.6765 #+
            4   C8y C    28.2911  -18.7929
            5   C8x C    25.8530  -17.1617
            6   C8x C    27.0107  -15.0746
            7   C8y C    30.7407  -17.3897
            8   C8x C    29.5130  -19.4886
            9   O1a O    27.1043  -19.4886
            10  C8y C    24.6430  -16.5127
            11  C8y C    25.8005  -14.4022
            12  C8y C    30.7407  -18.7870
            13  C8x C    31.9509  -16.6939
            14  C8y C    24.6136  -15.1212
            15  R   R    23.4561  -17.2260
            16  R   R    25.8530  -13.0166
            17  C8y C    31.9509  -19.4945
            18  C8y C    33.1495  -17.3897
            19  O1a O    23.3976  -14.4430
            20  C8x C    33.1495  -18.7870
            21  O1a O    31.8869  -20.8800
            22  O1a O    34.3538  -16.6939
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 2
            18   14  19 1
            19   17  20 2
            20   17  21 1
            21   18  22 1
            22    8  12 1
            23   11  14 2
            24   18  20 1
///
ENTRY       C02004                      Compound
NAME        Aristolochene;
            (+)-Aristolochene
FORMULA     C15H24
MASS        204.1878
REMARK
REACTION    R02307 R03798
PATHWAY     ko00909  Sesquiterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.2.3.9
DBLINKS     CAS: 123408-96-8
            PubChem: 5100
            ChEBI: 18027 43445
            PDB-CCD: ION
            3DMET: B01524
            NIKKAJI: J790.281F
ATOM        15
            1   C1z C    15.2963  -14.5877
            2   C2y C    15.2963  -13.1843
            3   C1x C    16.5212  -15.2895
            4   C1y C    14.0778  -15.2957
            5   C1a C    15.4237  -16.1821
            6   C2x C    16.5149  -12.4698
            7   C1x C    14.0778  -12.4888
            8   C1y C    17.7524  -14.5940
            9   C1x C    12.8784  -14.5877
            10  C1a C    14.0651  -16.8201
            11  C1x C    17.8096  -13.1715
            12  C1x C    12.8784  -13.1843
            13  C2c C    18.9518  -15.2830
            14  C1a C    18.9518  -17.0238
            15  C2a C    20.1512  -14.5877
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 1 #Down
            13   13  14 1
            14   13  15 2
            15    8  11 1
            16    9  12 1
///
ENTRY       C02005                      Compound
NAME        Artiopeptin I
DBLINKS     PubChem: 5101
///
ENTRY       C02006                      Compound
NAME        Aspulvinone E
FORMULA     C17H12O5
MASS        296.0685
REACTION    R03799
ENZYME      2.5.1.35
DBLINKS     CAS: 49637-60-7
            PubChem: 5102
            ChEBI: 17704
            3DMET: B00382
            NIKKAJI: J10.369A
ATOM        22
            1   C2y C     0.3379    0.6828
            2   C8y C     0.6448    1.3655
            3   C2y C    -0.3966    0.5310
            4   C7x C     0.7103    0.0379
            5   C8x C     1.3552    1.3414
            6   C8x C     0.2966    2.0241
            7   C2y C    -0.4724   -0.2207
            8   O1a O    -0.9517    1.0310
            9   O7x O     0.2138   -0.5241
            10  O6a O     1.4690    0.0310
            11  C8x C     1.8000    1.9724
            12  C8x C     0.6621    2.6379
            13  C2b C    -1.1207   -0.5966
            14  C8y C     1.4414    2.6345
            15  C8y C    -1.1207   -1.3448
            16  O1a O     1.8379    3.2724
            17  C8x C    -1.7690   -1.7207
            18  C8x C    -0.4621   -1.7207
            19  C8x C    -1.7690   -2.4793
            20  C8x C    -0.4621   -2.4793
            21  C8y C    -1.1207   -2.8621
            22  O1a O    -1.1207   -3.6138
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    7   9 1
            23   12  14 2
            24   20  21 1
///
ENTRY       C02007                      Compound
NAME        Aspulvinone G
FORMULA     C17H12O6
MASS        312.0634
DBLINKS     CAS: 55215-40-2
            PubChem: 5103
            NIKKAJI: J12.859G
ATOM        23
            1   C8y C     1.1966    0.7690
            2   C2y C     0.6241    0.2862
            3   C8x C     1.9035    0.5138
            4   C8x C     1.0655    1.5035
            5   C2y C    -0.1069    0.4655
            6   C7x C     0.6759   -0.4655
            7   C8y C     2.4793    0.9966
            8   C8y C     1.6379    1.9897
            9   C2y C    -0.5034   -0.1655
            10  O1a O    -0.3862    1.1586
            11  O7x O    -0.0241   -0.7483
            12  O6a O     1.3103   -0.8655
            13  C8x C     2.3448    1.7345
            14  O1a O     3.1862    0.7414
            15  O1a O     1.5035    2.7276
            16  C2b C    -1.2483   -0.1000
            17  C8y C    -1.6793   -0.7138
            18  C8x C    -2.4241   -0.6448
            19  C8x C    -1.3552   -1.3966
            20  C8x C    -2.8621   -1.2621
            21  C8x C    -1.7931   -2.0172
            22  C8y C    -2.5517   -1.9517
            23  O1a O    -2.9862   -2.5621
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22   22  23 1
            23    8  13 1
            24    9  11 1
            25   21  22 1
///
ENTRY       C02008                      Compound
NAME        Aspulvinone H
FORMULA     C27H28O5
MASS        432.1937
REACTION    R03799
ENZYME      2.5.1.35
DBLINKS     CAS: 57744-69-1
            PubChem: 5104
            ChEBI: 17099
            LipidBank: IIP0044
            3DMET: B00383
            NIKKAJI: J11.147C
ATOM        32
            1   C2y C     4.1626  -11.3012
            2   C8y C     4.3724  -10.5061
            3   C2y C     3.3918  -11.6027
            4   C7x C     4.6809  -11.9457
            5   C8x C     5.1716  -10.2888
            6   C8x C     3.7948   -9.9245
            7   C2y C     3.3849  -12.4467
            8   O1a O     2.7017  -11.1508
            9   O7x O     4.2289  -12.6392
            10  O6a O     5.5077  -11.9036
            11  C8y C     5.3924   -9.4939
            12  C8x C     4.0012   -9.1294
            13  C2b C     2.7155  -12.8249
            14  C8y C     4.8003   -8.9121
            15  C1b C     6.1874   -9.2799
            16  C8y C     2.7155  -13.6516
            17  O1a O     5.0100   -8.1171
            18  C2b C     6.7725   -9.8651
            19  C8x C     3.4374  -14.0650
            20  C8x C     2.0013  -14.0581
            21  C2c C     7.5676   -9.6477
            22  C8y C     3.4339  -14.9027
            23  C8x C     1.9978  -14.8958
            24  C8y C     2.7052  -15.3195
            25  C1b C     4.1447  -15.3195
            26  O1a O     2.7017  -16.1462
            27  C2b C     4.8596  -14.9096
            28  C2c C     5.5746  -15.3230
            29  C1a C     8.1541  -10.2307
            30  C1a C     7.7802   -8.8514
            31  C1a C     5.5732  -16.1474
            32  C1a C     6.2868  -14.9120
BOND        34
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     4  10 2
            7     5  11 1
            8     6  12 2
            9     7  13 2
            10   11  14 2
            11   11  15 1
            12   13  16 1
            13   14  17 1
            14   15  18 1
            15   16  19 1
            16   16  20 2
            17   18  21 2
            18   19  22 2
            19   20  23 1
            20   22  24 1
            21   22  25 1
            22   24  26 1
            23   25  27 1
            24   27  28 2
            25    7   9 1
            26   12  14 1
            27   23  24 2
            28   21  29 1
            29    1   2 1
            30   21  30 1
            31    1   3 2
            32   28  31 1
            33    1   4 1
            34   28  32 1
///
ENTRY       C02009                      Compound
NAME        Benzimidazole
FORMULA     C7H6N2
MASS        118.0531
DBLINKS     CAS: 51-17-2
            PubChem: 5105
            ChEBI: 41275
            PDB-CCD: BZI
            NIKKAJI: J2.303E
ATOM        9
            1   C8x C    21.6307  -16.2405
            2   C8x C    21.6307  -17.6404
            3   C8x C    22.8431  -18.3405
            4   C8y C    24.0556  -17.6404
            5   C8y C    24.0556  -16.2405
            6   C8x C    22.8431  -15.5405
            7   N5x N    25.3871  -18.0731
            8   C8x C    26.2100  -16.9405
            9   N4x N    25.3871  -15.8079
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
///
ENTRY       C02010                      Compound
NAME        Blasticidin S
FORMULA     C17H26N8O5
MASS        422.2026
REMARK
REACTION    R03800
ENZYME      3.5.4.23
DBLINKS     CAS: 2079-00-7
            PubChem: 5106
            ChEBI: 15353
            KNApSAcK: C00016063 C00027948
            PDB-CCD: BLS
            NIKKAJI: J9.250I
ATOM        30
            1   C1y C    21.3017  -15.5906
            2   N4y N    21.8909  -13.9080
            3   O2x O    20.1478  -14.9285
            4   C2x C    21.3017  -16.9087
            5   C8y C    23.0329  -13.2277
            6   C8x C    20.7308  -13.2277
            7   C1y C    18.9996  -15.5906
            8   C2x C    20.1478  -17.5769
            9   N5x N    23.0329  -11.8915
            10  O5x O    24.1809  -13.8777
            11  C8x C    20.7308  -11.8915
            12  C1y C    18.9996  -16.9087
            13  C6a C    17.8578  -14.9285
            14  C8y C    21.8849  -11.2293
            15  N1b N    17.8274  -18.0810
            16  O6a O    17.8638  -13.6043
            17  O6a O    16.7159  -15.5906
            18  N1a N    21.8909   -9.9052
            19  C5a C    15.7562  -18.0748
            20  C1b C    15.1002  -16.9330
            21  O5a O    15.0941  -19.2230
            22  C1c C    13.7821  -16.9269
            23  C1b C    13.1200  -15.7849
            24  N1a N    13.1140  -18.0688
            25  C1b C    11.8018  -15.7789
            26  N1c N    10.8422  -14.6491
            27  C2c C     9.5181  -14.6491
            28  C1a C    11.8711  -13.4742
            29  N1a N     8.8621  -13.5011
            30  N2a N     8.8559  -15.8611
BOND        31
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Up
            13    9  14 2
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30    8  12 1
            31   11  14 1
///
ENTRY       C02011                      Compound
NAME        C3 convertase
DBLINKS     PubChem: 5107
///
ENTRY       C02012                      Compound
NAME        Catecholamine
FORMULA     C8H9NO2R2
DBLINKS     PubChem: 5108
            ChEBI: 33567
ATOM        13
            1   C8y C     0.1241    0.2655
            2   C8x C    -0.5345    0.6414
            3   C8x C     0.1241   -0.4931
            4   C1c C     0.7724    0.6414
            5   C8y C    -1.1828    0.2655
            6   C8x C    -0.5345   -0.8759
            7   C1b C     1.4241    0.2690
            8   R   R     0.7862    1.4000
            9   C8y C    -1.1828   -0.4931
            10  O1a O    -1.8310    0.6414
            11  N1b N     1.4241   -0.4828
            12  O1a O    -1.8345   -0.8655
            13  R   R     2.4379   -0.9138
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13    6   9 2
///
ENTRY       C02013                      Compound
NAME        Cellotetraose
FORMULA     C24H42O21
MASS        666.2219
REMARK      Same as: G00459
REACTION    R03801 R03802
PATHWAY     ko00500  Starch and sucrose metabolism
ENZYME      3.2.1.74
DBLINKS     CAS: 38819-01-1
            PubChem: 5109
            PDB-CCD: 4GC CTT
            3DMET: B04830
            NIKKAJI: J710.140F
ATOM        45
            1   C1y C     0.8414    0.4034
            2   C1y C     0.8414    1.1517
            3   O2a O     0.2000    0.0276
            4   C1y C     1.4931    0.0276
            5   O2x O     1.4931    1.5276
            6   C1b C     0.2000    1.5276
            7   C1y C    -0.4517   -0.3483
            8   C1y C     2.1483    0.4034
            9   O1a O     1.4931   -0.7207
            10  C1y C     2.1483    1.1517
            11  O1a O    -0.3759    1.0414
            12  O2x O    -1.1069    0.0276
            13  C1y C    -0.4517   -1.0966
            14  O1a O     2.7966    0.0276
            15  O2a O     2.9345    1.4828
            16  C1y C    -1.7586   -0.3483
            17  C1y C    -1.1069   -1.4724
            18  O1a O     0.1966   -1.4724
            19  C1y C     3.5448    2.0759
            20  C1y C    -1.7586   -1.0966
            21  C1b C    -2.4000    0.0276
            22  O1a O    -1.1069   -2.2207
            23  C1y C     3.5448    2.8241
            24  C1y C     4.1966    1.6965
            25  O2a O    -2.4655   -1.4862
            26  O1a O    -2.9759   -0.4586
            27  O2x O     4.1966    3.1966
            28  C1b C     2.9035    3.1966
            29  C1y C     4.8517    2.0759
            30  O1a O     4.1966    0.9483
            31  C1y C    -3.2828   -1.6759
            32  C1y C     4.8517    2.8241
            33  O1a O     2.3310    2.7138
            34  O1a O     5.5000    1.6965
            35  O2x O    -3.9379   -1.3035
            36  C1y C    -3.2828   -2.4241
            37  O1a O     5.5000    3.1966
            38  C1y C    -4.5862   -1.6759
            39  C1y C    -3.9379   -2.8034
            40  O1a O    -2.6310   -2.8034
            41  C1y C    -4.5862   -2.4241
            42  C1b C    -5.2276   -1.3035
            43  O1a O    -3.9379   -3.5517
            44  O1a O    -5.2276   -2.8034
            45  O1a O    -5.8035   -1.7862
BOND        48
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Up
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Down
            40   38  41 1
            41   38  42 1 #Up
            42   39  43 1 #Up
            43   41  44 1 #Down
            44   42  45 1
            45    8  10 1
            46   17  20 1
            47   29  32 1
            48   39  41 1
///
ENTRY       C02014                      Compound
NAME        Choline ester
FORMULA     C6H13NO2R
DBLINKS     PubChem: 5110
ATOM        10
            1   N1d N    -1.4241   -0.0034 #+
            2   C1b C    -0.2207    0.5655
            3   C1a C    -2.0724    0.3724
            4   C1a C    -2.2034   -0.5448
            5   C1a C    -1.4207   -0.9034
            6   C1b C     0.3690    0.1828
            7   O7a O     1.0345    0.5276
            8   C7a C     1.7552    0.0759
            9   O6a O     1.7655   -0.7000
            10  R   R     2.4172    0.4276
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1
///
ENTRY       C02015                      Compound
NAME        CoA-disulfide
FORMULA     C42H70N14O32P6S2
MASS        1532.2148
REACTION    R00091 R07175
ENZYME      1.8.1.14
DBLINKS     PubChem: 5111
            NIKKAJI: J482.279J
ATOM        96
            1   N4y N    -2.8517    1.6103
            2   C1y C    -3.0483    0.7966
            3   C8y C    -3.6724    1.6103
            4   C8x C    -2.8517    2.0828
            5   O2x O    -3.4345    1.0759
            6   C1y C    -3.1897    0.3552
            7   C8y C    -3.6724    2.0828
            8   N5x N    -4.0828    1.3690
            9   N5x N    -3.2621    2.3207
            10  C1y C    -3.8138    0.8034
            11  C1y C    -3.6655    0.3552
            12  O1a O    -2.9138   -0.0207
            13  C8y C    -4.0828    2.3172
            14  C8x C    -4.4862    1.6103
            15  C1b C    -4.2552    0.9414
            16  O2b O    -3.9069    0.0207
            17  N5x N    -4.4862    2.0828
            18  N1a N    -4.0828    2.7862
            19  O2b O    -4.8931    0.6379
            20  P1b P    -4.4034    0.0241
            21  P1b P    -5.6414    0.6310
            22  O1c O    -4.4000    0.4897
            23  O1c O    -4.8621    0.0138
            24  O1c O    -4.4069   -0.4448
            25  O2c O    -5.6414   -0.3621
            26  O1c O    -5.6379    1.1035
            27  O1c O    -6.1103    0.6379
            28  P1b P    -5.6379   -1.3172
            29  O2b O    -5.1517   -1.3069
            30  O1c O    -5.6345   -1.8345
            31  O1c O    -6.1103   -1.3069
            32  C1b C    -4.7483   -1.0724
            33  C1d C    -4.3414   -1.3069
            34  C1c C    -3.9345   -1.0724
            35  C1a C    -4.3483   -1.7241
            36  C1a C    -4.3517   -0.8241
            37  C5a C    -3.5310   -1.3069
            38  O1a O    -3.9379   -0.6034
            39  N1b N    -3.1241   -1.0724
            40  O5a O    -3.5310   -1.7759
            41  C1b C    -2.7207   -1.3069
            42  C1b C    -2.3138   -1.0724
            43  C5a C    -1.9103   -1.3069
            44  N1b N    -1.5035   -1.0724
            45  O5a O    -1.9103   -1.7759
            46  C1b C    -1.0966   -1.3069
            47  C1b C    -0.6931   -1.0724
            48  S3a S    -0.2897   -1.3069
            49  S3a S     0.3414   -1.3069
            50  C1b C     0.7448   -1.0724
            51  C1b C     1.1517   -1.3069
            52  N1b N     1.5552   -1.0724
            53  C5a C     1.9621   -1.3069
            54  C1b C     2.3690   -1.0724
            55  O5a O     1.9621   -1.7759
            56  C1b C     2.7724   -1.3069
            57  N1b N     3.1793   -1.0724
            58  C5a C     3.5828   -1.3069
            59  C1c C     3.9897   -1.0724
            60  O5a O     3.5828   -1.7759
            61  C1d C     4.3931   -1.3069
            62  O1a O     3.9897   -0.6034
            63  C1b C     4.8000   -1.0724
            64  C1a C     4.4000   -1.7241
            65  C1a C     4.4034   -0.8241
            66  O2b O     5.2035   -1.3069
            67  P1b P     5.6897   -1.3172
            68  O2c O     5.6931   -0.3621
            69  O1c O     5.7000   -1.8690
            70  O1c O     6.1621   -1.3069
            71  P1b P     5.6931    0.6310
            72  O2b O     4.9483    0.6379
            73  O1c O     5.6897    1.1035
            74  O1c O     6.1655    0.6379
            75  C1b C     4.3069    0.9414
            76  C1y C     3.8690    0.8034
            77  C1y C     3.7207    0.3552
            78  O2x O     3.4862    1.0759
            79  C1y C     3.2414    0.3552
            80  O2b O     3.9586    0.0207
            81  C1y C     3.1000    0.7966
            82  O1a O     2.9655   -0.0207
            83  P1b P     4.4586    0.0241
            84  N4y N     2.6552    1.5759
            85  O1c O     4.4207    0.4690
            86  O1c O     4.9138    0.0138
            87  O1c O     4.4621   -0.4448
            88  C8y C     3.4724    1.5759
            89  C8x C     2.6517    2.0483
            90  C8y C     3.4724    2.0483
            91  N5x N     3.8828    1.3379
            92  N5x N     3.0621    2.2862
            93  C8y C     3.8828    2.2828
            94  C8x C     4.2897    1.5759
            95  N5x N     4.2897    2.0483
            96  N1a N     3.8828    2.7517
BOND        101
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   53  55 2
            55   54  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   58  60 2
            60   59  61 1
            61   59  62 1
            62   61  63 1
            63   61  64 1
            64   61  65 1
            65   63  66 1
            66   66  67 1
            67   67  68 1
            68   67  69 1
            69   67  70 2
            70   68  71 1
            71   71  72 1
            72   71  73 1
            73   71  74 2
            74   72  75 1
            75   76  75 1 #Down
            76   76  77 1
            77   76  78 1
            78   77  79 1
            79   77  80 1 #Up
            80   78  81 1
            81   79  82 1 #Up
            82   80  83 1
            83   81  84 1 #Down
            84   83  85 1
            85   83  86 1
            86   83  87 2
            87   84  88 1
            88   84  89 1
            89   88  90 2
            90   88  91 1
            91   89  92 2
            92   90  93 1
            93   91  94 2
            94   93  95 2
            95   93  96 1
            96    7   9 1
            97   10  11 1
            98   14  17 1
            99   79  81 1
            100  90  92 1
            101  94  95 1
///
ENTRY       C02017            Peptide   Compound
NAME        Corticotropin;
            Adrenocorticotropic hormone;
            ACTH
SEQUENCE    Ser Tyr Ser Met Glu His Phe Arg Trp Gly Lys Pro Val Gly Lys Lys
            Arg Arg Pro Val Lys Val Tyr Pro Asn Gly Ala Glu Asp Glu Ser Ala
            Glu Ala Phe Pro Leu Glu Phe
  ORGANISM  Human [HSA:5443]
REMARK      Same as: D00146
COMMENT     polypeptide hormone
            Corticotropin promotes synthesis and secration of adrenocortial
            hormones (Cortisol [CPD:C00735] and Aldosterone [CPD:C01780].
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
DBLINKS     CAS: 9002-60-2
            PubChem: 5112
            ChEBI: 3892
            NIKKAJI: J388.225J
///
ENTRY       C02018                      Compound
NAME        Cyanopyrazine;
            2-Cyanopyrazine
FORMULA     C5H3N3
MASS        105.0327
DBLINKS     CAS: 19847-12-2
            PubChem: 5113
            ChEBI: 3982
            NIKKAJI: J62.479I
ATOM        8
            1   C8y C    16.5606  -14.2214
            2   C8x C    16.5606  -15.6285
            3   N5x N    15.3390  -13.5242
            4   C3b C    17.7630  -13.5242
            5   N5x N    15.3390  -16.3385
            6   C8x C    14.1365  -14.2214
            7   N3a N    18.9653  -12.8270
            8   C8x C    14.1365  -15.6285
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 3
            7     5   8 2
            8     6   8 1
///
ENTRY       C02020                      Compound
NAME        Cyclopentanol;
            Cyclopentyl alcohol
FORMULA     C5H10O
MASS        86.0732
REACTION    R02553
ENZYME      1.1.1.163
DBLINKS     CAS: 96-41-3
            PubChem: 5115
            ChEBI: 16133
            3DMET: B00384
            NIKKAJI: J43.298I
ATOM        6
            1   C1y C    16.5200  -14.9056
            2   C1x C    15.4410  -14.2800
            3   C1x C    17.5990  -14.2800
            4   O1a O    16.5143  -16.1509
            5   C1x C    15.4410  -13.0289
            6   C1x C    17.5990  -13.0289
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   6 1
///
ENTRY       C02021                      Compound
NAME        Cytochrome c1
COMMENT     Heme type: Heme C [CPD:C15817]
ENZYME      1.10.2.2 (C)
DBLINKS     CAS: 9035-42-1
            PubChem: 5116
            ChEBI: 4067
///
ENTRY       C02022                      Compound
NAME        D-Erythrulose;
            D-glycero-Tetrulose
FORMULA     C4H8O4
MASS        120.0423
REACTION    R08573
ENZYME      1.1.1.162
DBLINKS     CAS: 496-55-9
            PubChem: 5117
            ChEBI: 16023
            NIKKAJI: J39.056I
ATOM        8
            1   C1c C    15.7990  -15.2625
            2   C5a C    15.7990  -13.8575
            3   C1b C    15.7990  -16.6609
            4   O1a O    17.1976  -15.2625
            5   C1b C    15.7990  -12.4591
            6   O5a O    17.1976  -13.8575
            7   O1a O    17.0107  -17.3634
            8   O1a O    17.0107  -11.7566
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
///
ENTRY       C02023                      Compound
NAME        D-Galactoside
FORMULA     C6H11O6R
DBLINKS     PubChem: 5118
ATOM        13
            1   C1y C    15.3083  -13.1858
            2   O2x O    16.5137  -12.4935
            3   C1y C    15.3083  -14.5963
            4   C1b C    14.0965  -12.4935
            5   C1y C    17.7382  -13.1858
            6   C1y C    16.5137  -15.3078
            7   O1a O    14.0965  -15.2886
            8   O1a O    12.8914  -13.1858
            9   C1y C    17.7382  -14.5963
            10  O2a O    18.9435  -12.4870
            11  O1a O    16.5137  -16.7055
            12  O1a O    18.9498  -15.2951
            13  R   R    20.1551  -13.1793
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1
///
ENTRY       C02024                      Compound
NAME        D-Mannuronate;
            D-Mannuronic acid
FORMULA     C6H10O7
MASS        194.0427
REMARK
REACTION    R02455 R02456
ENZYME      1.1.1.131
DBLINKS     CAS: 6906-37-2
            PubChem: 5119
            ChEBI: 16224 30624
            3DMET: B04831
            NIKKAJI: J265.100I
ATOM        13
            1   C1y C    24.9381  -15.1496
            2   C1y C    24.9381  -16.5486
            3   O2x O    26.1388  -14.4443
            4   C6a C    23.7256  -14.5143
            5   C1y C    26.1388  -17.2423
            6   O1a O    23.7256  -17.2423
            7   C1y C    27.3571  -15.1496
            8   O6a O    22.6589  -15.4236
            9   O6a O    23.7139  -13.0570
            10  C1y C    27.3571  -16.5486
            11  O1a O    26.1388  -18.6413
            12  O1a O    28.5637  -14.4443
            13  O1a O    28.5637  -17.2423
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Either
            12   10  13 1 #Up
            13    7  10 1
///
ENTRY       C02026                      Compound
NAME        Deoxycytosine;
            2'-Deoxycytosine
FORMULA     C4H7N3
MASS        97.064
DBLINKS     CAS: 19408-86-7
            PubChem: 5120
            NIKKAJI: J2.735.380K
ATOM        7
            1   C2y C    23.8700  -16.1700
            2   C2x C    22.6800  -16.9400
            3   N2x N    25.1300  -16.9400
            4   N1a N    23.8700  -14.9100
            5   C2x C    22.6800  -18.3400
            6   C1x C    25.1300  -18.3400
            7   N1x N    23.8700  -19.0400
BOND        7
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   7 1
///
ENTRY       C02027                      Compound
NAME        Deoxylimonate;
            Deoxylimonic acid
FORMULA     C26H32O8
MASS        472.2097
REACTION    R03803
ENZYME      3.1.1.46
DBLINKS     PubChem: 5121
            ChEBI: 17133
            NIKKAJI: J2.735.423H
ATOM        34
            1   C2y C    28.4885  -22.0537
            2   C2y C    27.2789  -22.7629
            3   C1x C    29.7108  -22.7566
            4   C1z C    28.4885  -20.6542
            5   C1y C    26.0694  -22.0727
            6   C7x C    30.9266  -22.0600
            7   C1y C    29.6982  -19.9449
            8   C1x C    27.2599  -19.9703
            9   C1a C    28.4821  -19.2736
            10  C1z C    24.8788  -22.7629
            11  C1x C    26.0504  -20.6795
            12  C1b C    26.2794  -24.7190
            13  O7x O    30.9204  -20.6477
            14  O6a O    32.1237  -22.7503
            15  C8y C    29.6918  -18.5644
            16  C1y C    24.8788  -24.1561
            17  C1y C    23.5554  -22.3450
            18  C1x C    25.6184  -21.6668
            19  C8x C    28.5708  -17.7600
            20  C8x C    30.8063  -17.7473
            21  C1z C    23.5489  -24.5868
            22  O2x O    22.7448  -23.4531
            23  C1x C    23.2451  -20.9834
            24  O7x O    25.1682  -20.4452
            25  C8x C    29.0016  -16.4491
            26  O2x O    30.3632  -16.4429
            27  C1a C    22.2950  -25.4099
            28  C1a C    23.5544  -26.2968
            29  C7x C    24.0420  -20.1862
            30  O6a O    23.3116  -18.8436
            31  C6a C    26.6418  -26.0713
            32  O6a O    25.6518  -27.0613
            33  O6a O    27.9941  -26.4337
            34  C1a C    27.2789  -24.1629
BOND        38
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1
            11    6  13 1
            12    6  14 2
            13    7  15 1 #Down
            14   10  16 1
            15   10  17 1
            16   10  18 1 #Up
            17   15  19 1
            18   15  20 2
            19   16  21 1
            20   17  22 1
            21   17  23 1
            22   18  24 1
            23   19  25 2
            24   20  26 1
            25   21  27 1
            26   21  28 1
            27   23  29 1
            28   29  30 2
            29    7  13 1
            30    8  11 1
            31   12  16 1
            32   21  22 1
            33   24  29 1
            34   25  26 1
            35   12  31 1
            36   31  32 2
            37   31  33 1
            38    2  34 1
///
ENTRY       C02028                      Compound
NAME        Dicarboxylate;
            Dicarboxylic acid
FORMULA     C2H2O4(CH2)n
REACTION    R03804
ENZYME      3.5.1.3
DBLINKS     PubChem: 5122
            ChEBI: 35692
ATOM        7
            1   C6a C    -0.8828   -0.0379
            2   C1b C    -0.0414    0.3862
            3   O6a O    -1.4931    0.3724
            4   O6a O    -0.8793   -0.7690
            5   C6a C     0.9379   -0.0966
            6   O6a O     0.9379   -0.8276
            7   O6a O     1.5690    0.2724
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 2
BRACKET     1    -0.4759   -0.2138   -0.4759    0.5966
            1     0.4069    0.5655    0.4069   -0.2517
            1  n
  ORIGINAL  1    2
  REPEAT    1
///
ENTRY       C02029                      Compound
NAME        Dihydrozeatin;
            2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol;
            N6-(4-Hydroxyisopentanyl)adenine
FORMULA     C10H15N5O
MASS        221.1277
REACTION    R05702 R08074 R08076
PATHWAY     ko00908  Zeatin biosynthesis
ENZYME      1.3.1.69        2.4.1.-
DBLINKS     CAS: 23599-75-9
            PubChem: 5123
            ChEBI: 17874
            KNApSAcK: C00000093
            3DMET: B01525
            NIKKAJI: J20.658J
ATOM        16
            1   C8y C    24.8500  -18.3400
            2   C8y C    24.8500  -19.6700
            3   C8y C    25.9700  -17.7100
            4   N5x N    25.9700  -20.3700
            5   N5x N    27.0900  -18.3400
            6   N1b N    25.9700  -16.3800
            7   C8x C    27.0900  -19.6700
            8   N5x N    23.5851  -17.9290
            9   C8x C    22.8033  -19.0050
            10  N4x N    23.5851  -20.0810
            11  C1b C    27.1824  -15.6800
            12  C1b C    28.3779  -16.3704
            13  C1c C    29.5653  -15.6849
            14  C1b C    30.7565  -16.3729
            15  O1a O    31.9460  -15.6862
            16  C1a C    29.5655  -14.2802
BOND        17
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     3   6 1
            6     4   7 2
            7     5   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 1
            12    6  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   13  16 1 #Down
///
ENTRY       C02030                      Compound
NAME        Farnesoyl-CoA
FORMULA     C36H58N7O17P3S
MASS        985.2823
DBLINKS     PubChem: 5124
            ChEBI: 28562
            NIKKAJI: J2.735.428I
ATOM        64
            1   N4y N    -0.6448    2.1483
            2   C1y C    -0.8690    1.2138
            3   C8y C    -1.5862    2.1483
            4   C8x C    -0.6448    2.6897
            5   O2x O    -1.3138    1.5345
            6   C1y C    -1.0310    0.7069
            7   C8y C    -1.5862    2.6897
            8   N5x N    -2.0586    1.8724
            9   N5x N    -1.1138    2.9621
            10  C1y C    -1.7517    1.2207
            11  C1y C    -1.5793    0.7069
            12  O1a O    -0.7138    0.2724
            13  C8y C    -2.0586    2.9586
            14  C8x C    -2.5241    2.1483
            15  C1b C    -2.2552    1.3793
            16  O2b O    -1.8552    0.3207
            17  N5x N    -2.5241    2.6897
            18  N1a N    -2.0586    3.4966
            19  O2b O    -2.9897    1.0310
            20  P1b P    -2.4276    0.3241
            21  P1b P    -3.8483    1.0207
            22  O1c O    -2.3862    0.8379
            23  O1c O    -2.9552    0.3138
            24  O1c O    -2.4310   -0.2138
            25  O2c O    -3.8483   -0.1172
            26  O1c O    -3.8448    1.5655
            27  O1c O    -4.3897    1.0310
            28  P1b P    -3.8448   -1.2138
            29  O2b O    -3.2862   -1.2034
            30  O1c O    -3.8552   -1.8483
            31  O1c O    -4.3862   -1.2034
            32  C1b C    -2.8207   -0.9345
            33  C1d C    -2.3552   -1.2034
            34  C1c C    -1.8897   -0.9345
            35  C1a C    -2.3448   -1.6828
            36  C1a C    -2.3655   -0.6483
            37  C5a C    -1.4241   -1.2034
            38  O1a O    -1.8897   -0.3966
            39  N1b N    -0.9586   -0.9345
            40  O5a O    -1.4241   -1.7414
            41  C1b C    -0.4931   -1.2034
            42  C1b C    -0.0276   -0.9345
            43  C5a C     0.4379   -1.2034
            44  N1b N     0.9034   -0.9345
            45  O5a O     0.4379   -1.7414
            46  C1b C     1.3690   -1.2034
            47  C1b C     1.8345   -0.9345
            48  S2a S     2.3000   -1.2069
            49  C5a C     2.7655   -0.9379
            50  C2b C     3.2310   -1.2069
            51  O5a O     2.7655   -0.4000
            52  C2c C     3.6966   -0.9379
            53  C1b C     4.1621   -1.2069
            54  C1a C     3.6966   -0.4000
            55  C1b C     4.6276   -0.9379
            56  C2b C     5.0931   -1.2069
            57  C2c C     5.5586   -0.9379
            58  C1b C     6.0241   -1.2069
            59  C1a C     5.5586   -0.4000
            60  C1b C     6.4897   -0.9379
            61  C2b C     6.9552   -1.2069
            62  C2c C     7.4207   -0.9379
            63  C1a C     7.8862   -1.2069
            64  C1a C     7.4207   -0.4000
BOND        66
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   55  56 1
            56   56  57 2
            57   57  58 1
            58   57  59 1
            59   58  60 1
            60   60  61 1
            61   61  62 2
            62   62  63 1
            63   62  64 1
            64    7   9 1
            65   10  11 1
            66   14  17 1
///
ENTRY       C02031                      Compound
NAME        G(5')pppR-RNA;
            G(5')pppPur-mRNA
FORMULA     C20H31N5O23P4R2(C5H8O6PR)n
REACTION    R03805 R03828
ENZYME      2.1.1.56        2.7.7.50
DBLINKS     PubChem: 5125
ATOM        67
            1   C1y C    29.6100  -23.2400
            2   C1y C    29.1900  -21.9800
            3   C1y C    30.9400  -23.2400
            4   O2b O    28.7000  -24.9200
            5   O2x O    30.2400  -21.2800
            6   C1b C    28.5600  -20.7200
            7   C1y C    31.2900  -22.0500
            8   O1a O    31.7100  -24.2900
            9   P1b P    28.7000  -26.2500
            10  O2b O    27.2300  -20.7200
            11  R   R    32.5500  -21.6300
            12  O2b O    31.2900  -26.2500
            13  O1c O    28.7000  -27.5100
            14  O1c O    27.3700  -26.2500
            15  P1b P    25.1300  -20.7200
            16  C1b C    32.6900  -26.2500
            17  O2b O    25.1300  -19.3900
            18  O1c O    25.1300  -21.9800
            19  O1c O    23.8000  -20.7200
            20  C1y C    33.6000  -27.5800
            21  C1y C    25.1300  -18.1300
            22  C1y C    34.0200  -28.7700
            23  O2x O    34.6500  -26.8100
            24  C1y C    24.7100  -16.8700
            25  C1y C    26.4600  -18.1300
            26  C1y C    35.3500  -28.7700
            27  O1a O    33.1100  -30.1700
            28  C1y C    35.7000  -27.5800
            29  O2x O    25.7600  -16.1000
            30  C1b C    24.0800  -15.6100
            31  C1y C    26.8100  -16.8700
            32  O1a O    27.2300  -19.1800
            33  O1a O    36.1200  -29.8200
            34  R   R    36.9600  -27.1600
            35  O2b O    22.8200  -15.6100
            36  R   R    28.0700  -16.5200
            37  P1b P    21.4200  -15.6100
            38  O1c O    21.4200  -14.2100
            39  O1c O    21.4200  -17.0100
            40  O2c O    20.0200  -15.6100
            41  P1b P    18.6200  -15.6100
            42  O2c O    17.2200  -15.6100
            43  O1c O    18.6200  -14.2100
            44  O1c O    18.6200  -17.0100
            45  P1b P    15.8200  -15.6100
            46  O2b O    14.4200  -15.6100
            47  O1c O    15.8200  -14.2100
            48  O1c O    15.8200  -17.0100
            49  C1b C    13.1600  -14.9100
            50  C1y C    11.9700  -15.6100
            51  C1y C     9.8700  -15.6100
            52  C1y C    10.2900  -16.8000
            53  O2x O    10.9200  -14.8400
            54  C1y C    11.6200  -16.8000
            55  O1a O     9.5900  -17.9900
            56  O1a O    12.6000  -17.7800
            57  N4y N     8.6100  -13.6500
            58  C8y C     9.9400  -11.8300
            59  C8y C     9.9400  -13.2300
            60  N5x N    11.1300  -13.9300
            61  C8y C    12.3900  -13.2300
            62  N4x N    12.3900  -11.8300
            63  C8y C    11.1300  -11.1300
            64  N5x N     8.6100  -11.4100
            65  C8x C     7.7700  -12.5300
            66  N1a N    13.5800  -13.9300
            67  O5x O    11.1300   -9.7300
BOND        72
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
            39   35  37 1
            40   37  38 2
            41   37  39 1
            42   37  40 1
            43   40  41 1
            44   41  42 1
            45   41  43 2
            46   41  44 1
            47   42  45 1
            48   45  46 1
            49   45  47 2
            50   45  48 1
            51   46  49 1
            52   50  49 1 #Down
            53   51  52 1
            54   51  53 1
            55   52  54 1
            56   53  50 1
            57   54  50 1
            58   52  55 1 #Up
            59   54  56 1 #Up
            60   51  57 1 #Down
            61   58  59 2
            62   59  60 1
            63   60  61 2
            64   61  62 1
            65   62  63 1
            66   58  63 1
            67   58  64 1
            68   64  65 2
            69   65  57 1
            70   59  57 1
            71   61  66 1
            72   63  67 2
BRACKET     1    26.5300  -21.3500   26.5300  -19.9500
            1    29.7500  -25.7600   29.7500  -27.2300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C02033                      Compound
NAME        Gentamicin C2
FORMULA     C20H41N5O7
MASS        463.3006
COMMENT     Component of Gentamicin C  [CPD:C01918]
DBLINKS     CAS: 25876-11-3
            PubChem: 5126
            ChEBI: 28292
            NIKKAJI: J37.114I
ATOM        32
            1   C1x C    16.5645  -19.1456
            2   C1z C    16.5645  -20.5434
            3   C1y C    17.7749  -21.2423
            4   C1y C    18.9855  -20.5434
            5   C1y C    18.9855  -19.1456
            6   O2x O    17.7749  -18.4468
            7   O2a O    20.2146  -18.4358
            8   C1y C    21.4251  -17.7369
            9   C1y C    22.6639  -18.4523
            10  C1x C    23.8745  -17.7535
            11  C1y C    23.8747  -16.3557
            12  C1y C    22.6359  -15.6404
            13  C1y C    21.4253  -16.3391
            14  O1a O    20.2146  -21.2533
            15  C1a C    16.2028  -21.8935
            16  O1a O    15.1667  -20.5434
            17  N1b N    17.7749  -22.6399
            18  C1a C    16.5477  -23.3486
            19  N1a N    22.6637  -19.8444
            20  O1a O    20.2432  -15.6563
            21  N1a N    25.1086  -15.6433
            22  O2a O    22.6361  -14.2535
            23  C1y C    23.8532  -13.5510
            24  O2x O    25.0498  -14.2423
            25  C1y C    26.2605  -13.5437
            26  C1x C    26.2608  -12.1460
            27  C1x C    25.0642  -11.4547
            28  C1y C    23.8535  -12.1532
            29  C1c C    27.4894  -14.2536
            30  C1a C    28.6832  -13.5646
            31  N1a N    27.4891  -15.6510
            32  N1a N    22.6294  -11.4460
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    4  14 1 #Down
            16    2  15 1 #Down
            17    2  16 1 #Up
            18    3  17 1 #Up
            19   17  18 1
            20    9  19 1 #Up
            21   13  20 1 #Up
            22   11  21 1 #Up
            23   12  22 1 #Down
            24   23  22 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   25  29 1
            32   29  30 1 #Up
            33   29  31 1
            34   28  32 1 #Down
///
ENTRY       C02034                      Compound
NAME        Gibberellin A19;
            Gibberellin 19
FORMULA     C20H26O6
MASS        362.1729
REMARK
REACTION    R03806 R03807 R06331 R07184
PATHWAY     ko00904  Diterpenoid biosynthesis
ENZYME      1.14.11.12
DBLINKS     CAS: 6980-44-5
            PubChem: 5127
            ChEBI: 28731
            LIPIDMAPS: LMPR0104170003
            KNApSAcK: C00000019
            3DMET: B04832
            NIKKAJI: J4.744I
ATOM        26
            1   C1z C    28.5983  -24.3525
            2   C1y C    28.5983  -23.0347
            3   C1y C    27.4497  -25.0150
            4   C1x C    29.7527  -25.0150
            5   C1x C    28.5923  -25.6540
            6   C1z C    26.3067  -23.0347
            7   C1x C    29.7411  -22.3607
            8   C1y C    26.3067  -24.3525
            9   C6a C    27.4497  -26.5315
            10  C1z C    30.9072  -24.3525
            11  C2y C    30.9014  -25.6540
            12  C1x C    25.1580  -22.3783
            13  C1x C    30.8955  -23.0231
            14  C1z C    25.1580  -25.0208
            15  C1x C    24.0269  -23.0347
            16  C1x C    24.0269  -24.3525
            17  C1a C    25.4159  -26.1420
            18  C6a C    24.0698  -26.1459
            19  O1a O    32.2015  -24.3525
            20  C4a C    26.2929  -21.5854
            21  O4a O    27.5290  -20.8551
            22  O6a O    22.7664  -26.1430
            23  O6a O    24.4077  -27.3967
            24  O6a O    26.5253  -27.4439
            25  O6a O    28.4335  -27.5137
            26  C2a C    31.9139  -26.6642
BOND        29
            1     3   8 1
            2     3   9 1 #Up
            3     4  10 1
            4     5  11 1
            5     6  12 1
            6     7  13 1
            7     8  14 1
            8    12  15 1
            9    14  16 1
            10   14  17 1
            11   14  18 1 #Down
            12    6   8 1
            13   10  11 1 #Up
            14   10  13 1
            15   15  16 1
            16   10  19 1 #Down
            17    6  20 1 #Down
            18    1   2 1
            19   20  21 2
            20    1   3 1
            21   18  22 2
            22    1   4 1
            23   18  23 1
            24    1   5 1 #Up
            25    9  24 2
            26    2   6 1
            27    9  25 1
            28    2   7 1
            29   11  26 2
///
ENTRY       C02035                      Compound
NAME        Gibberellin A20;
            Gibberellin 20
FORMULA     C19H24O5
MASS        332.1624
REMARK
REACTION    R03009 R03807 R03809 R06332 R06346
PATHWAY     ko00904  Diterpenoid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.12      1.14.11.13      1.14.11.15      1.14.11.-
DBLINKS     CAS: 19143-87-4
            PubChem: 5128
            ChEBI: 27742
            LIPIDMAPS: LMPR0104170004
            KNApSAcK: C00000020
            3DMET: B01526
            NIKKAJI: J4.750C
ATOM        24
            1   C1z C    29.2868  -17.0337
            2   C1y C    29.2868  -15.7241
            3   C1y C    28.1600  -17.6921
            4   C1x C    30.4253  -17.6921
            5   C1x C    29.2810  -18.3198
            6   C1z C    27.0204  -15.7241
            7   C1x C    30.4136  -15.0613
            8   C1y C    27.0204  -17.0337
            9   C6a C    28.1543  -18.9768
            10  C1z C    31.5709  -17.0395
            11  C2y C    31.5649  -18.3198
            12  C1x C    25.8877  -15.0789
            13  O7x O    27.0146  -14.4335
            14  C1x C    31.5649  -15.7183
            15  C1z C    25.8877  -17.6979
            16  C1x C    24.7655  -15.7241
            17  C1x C    24.7655  -17.0337
            18  C2a C    32.5674  -19.3202
            19  O6a O    29.2629  -19.6174
            20  O6a O    27.0340  -19.6174
            21  C1a C    25.8807  -18.9947
            22  C7x C    25.1768  -16.2839
            23  O6a O    26.4594  -16.2839
            24  O1a O    32.8856  -17.0348
BOND        28
            1     3   8 1
            2     3   9 1 #Up
            3     4  10 1
            4     5  11 1
            5     6  12 1
            6     6  13 1 #Down
            7     7  14 1
            8     8  15 1
            9    12  16 1
            10   15  17 1
            11    6   8 1
            12   10  11 1 #Up
            13   10  14 1
            14   16  17 1
            15   11  18 2
            16    1   2 1
            17    9  19 1
            18    1   3 1
            19    9  20 2
            20    1   4 1
            21   15  21 1 #Up
            22    1   5 1 #Up
            23   15  22 1 #Down
            24   22  13 1
            25    2   6 1
            26   22  23 2
            27    2   7 1
            28   10  24 1
///
ENTRY       C02037                      Compound
NAME        Glycylglycine
FORMULA     C4H8N2O3
MASS        132.0535
REACTION    R03810
ENZYME      3.5.2.13
DBLINKS     CAS: 556-50-3
            PubChem: 5129
            ChEBI: 17201
            3DMET: B00385
            NIKKAJI: J2.659J
ATOM        9
            1   C5a C    14.5313  -14.1588
            2   N1b N    16.3904  -14.9015
            3   C1b C    13.3739  -14.5676
            4   O5a O    14.5313  -12.9381
            5   C1b C    17.5132  -14.2336
            6   N1a N    13.3680  -16.2726
            7   C6a C    18.6014  -14.7691
            8   O6a O    18.6072  -16.3532
            9   O6a O    19.6493  -14.1414
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C02038                      Compound
NAME        Glycylpeptide
FORMULA     C2H5NO2(C2H2NOR)n
REACTION    R03992
ENZYME      2.3.1.97
DBLINKS     PubChem: 5130
            ChEBI: 16462
ATOM        10
            1   N1a N    27.1600  -21.2800
            2   C1b C    28.3500  -20.5800
            3   C5a C    29.6100  -21.2800
            4   N1b N    30.8000  -20.5800
            5   O5a O    29.6100  -22.6800
            6   C1c C    31.9900  -21.2800
            7   R   R    31.9900  -22.6800
            8   C6a C    33.2500  -20.5800
            9   O6a O    33.2500  -19.1800
            10  O6a O    34.4400  -21.2800
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     6   7 1 #Down
            7     6   8 1
            8     8   9 2
            9     8  10 1
BRACKET     1    29.4700  -23.5900   29.4700  -19.1100
            1    32.1300  -19.1100   32.1300  -23.5900
            1  n
  ORIGINAL  1    3   4   5   6   7
  REPEAT    1
///
ENTRY       C02040                      Compound
NAME        Hydroxyindole;
            4-Hydroxyindole
FORMULA     C8H7NO
MASS        133.0528
DBLINKS     CAS: 2380-94-1
            PubChem: 5131
            NIKKAJI: J26.871B
ATOM        10
            1   C8x C    22.6100  -18.6900
            2   C8x C    22.6100  -20.0900
            3   C8x C    23.8224  -20.7900
            4   C8y C    25.0349  -20.0900
            5   C8y C    25.0349  -18.6900
            6   C8y C    23.8224  -17.9900
            7   N4x N    26.3664  -20.5226
            8   C8x C    27.1893  -19.3900
            9   C8x C    26.3664  -18.2574
            10  O1a O    23.8224  -16.5902
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    6  10 1
///
ENTRY       C02041                      Compound
NAME        Eicosanoyl-CoA;
            Icosanoyl-CoA;
            Arachidoyl-CoA
FORMULA     C41H74N7O17P3S
MASS        1061.4075
REMARK
REACTION    R02223 R02224 R08175
PATHWAY     ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      2.3.1.119       3.1.2.2
DBLINKS     PubChem: 5132
            ChEBI: 15527
            LIPIDMAPS: LMFA07050006
            3DMET: B04833
            NIKKAJI: J2.735.367C
ATOM        69
            1   N4y N    -0.7759    2.9552
            2   C1y C    -1.0379    1.8552
            3   C8y C    -1.8828    2.9552
            4   C8x C    -0.7724    3.5966
            5   O2x O    -1.5621    2.2345
            6   C1y C    -1.2310    1.2586
            7   C8y C    -1.8828    3.5966
            8   N5x N    -2.4379    2.6310
            9   N5x N    -1.3276    3.9207
            10  C1y C    -2.0793    1.8655
            11  C1y C    -1.8759    1.2586
            12  O1a O    -0.8552    0.7483
            13  C8y C    -2.4379    3.9138
            14  C8x C    -2.9897    2.9552
            15  C1b C    -2.6724    2.0517
            16  O2b O    -2.2000    0.8034
            17  N5x N    -2.9897    3.5966
            18  N1a N    -2.4414    4.5483
            19  O2b O    -3.5379    1.6414
            20  P1b P    -2.8759    0.8103
            21  P1b P    -4.5483    1.6276
            22  O1c O    -2.8276    1.4103
            23  O1c O    -3.4966    0.7931
            24  O1c O    -2.8793    0.1724
            25  O2c O    -4.5517    0.2862
            26  O1c O    -4.5448    2.2690
            27  O1c O    -5.1862    1.6414
            28  P1b P    -4.5448   -1.0035
            29  O2b O    -3.8862   -0.9931
            30  O1c O    -4.5586   -1.7552
            31  O1c O    -5.1828   -0.9931
            32  C1b C    -3.3414   -0.6759
            33  C1d C    -2.7897   -0.9931
            34  C1c C    -2.2414   -0.6759
            35  C1a C    -2.7793   -1.5828
            36  C1a C    -2.8034   -0.3379
            37  C5a C    -1.6931   -0.9931
            38  O1a O    -2.2414   -0.0414
            39  N1b N    -1.1448   -0.6759
            40  O5a O    -1.6931   -1.6276
            41  C1b C    -0.5966   -0.9931
            42  C1b C    -0.0448   -0.6759
            43  C5a C     0.5034   -0.9931
            44  N1b N     1.0517   -0.6759
            45  O5a O     0.5034   -1.6276
            46  C1b C     1.6000   -0.9931
            47  C1b C     2.1483   -0.6759
            48  S2a S     2.6966   -0.9931
            49  C5a C     3.2448   -0.6759
            50  C1b C     3.7931   -0.9931
            51  O5a O     3.2448   -0.0414
            52  C1b C     4.3414   -0.6759
            53  C1b C     4.8931   -0.9931
            54  C1b C     5.4414   -0.6759
            55  C1b C     5.9897   -0.9931
            56  C1b C     6.5379   -0.6759
            57  C1b C     7.0862   -0.9931
            58  C1b C     7.0897   -1.6276
            59  C1b C     6.5414   -1.9448
            60  C1b C     6.5483   -2.5759
            61  C1b C     6.0000   -2.8966
            62  C1b C     5.4483   -2.5828
            63  C1b C     4.8931   -2.8897
            64  C1b C     4.3483   -2.5655
            65  C1b C     3.7966   -2.8724
            66  C1b C     3.2517   -2.5448
            67  C1b C     2.6966   -2.8552
            68  C1b C     2.1552   -2.5276
            69  C1a C     1.6000   -2.8345
BOND        71
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69    7   9 1
            70   10  11 1
            71   14  17 1
///
ENTRY       C02043                      Compound
NAME        Indolelactate
FORMULA     C11H11NO3
MASS        205.0739
REACTION    R01971
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.1.1.110
DBLINKS     CAS: 1821-52-9
            PubChem: 5133
            ChEBI: 17282 24813
            3DMET: B04834
            NIKKAJI: J1.354.164G J101.661J
ATOM        15
            1   C8x C    19.6000  -15.6100
            2   C8x C    19.6000  -17.0100
            3   C8x C    20.8124  -17.7100
            4   C8y C    22.0249  -17.0100
            5   C8y C    22.0249  -15.6100
            6   C8x C    20.8124  -14.9100
            7   N4x N    23.3564  -17.4426
            8   C8x C    24.1793  -16.3100
            9   C8y C    23.3564  -15.1774
            10  C1b C    23.7875  -13.8506
            11  C1c C    25.1669  -13.5574
            12  O1a O    26.1295  -14.6269
            13  C6a C    25.5963  -12.2373
            14  O6a O    26.9857  -11.9422
            15  O6a O    24.6769  -11.2154
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 1
            14   11  13 1
            15   13  14 1
            16   13  15 2
///
ENTRY       C02045                      Compound
NAME        L-Erythrulose;
            L-glycero-Tetrulose
FORMULA     C4H8O4
MASS        120.0423
DBLINKS     CAS: 533-50-6
            PubChem: 5134
            ChEBI: 27913
            NIKKAJI: J15.073H
ATOM        8
            1   C1c C    16.4972  -15.2621
            2   C5a C    16.4972  -13.8579
            3   C1b C    16.4972  -16.6595
            4   O1a O    15.0933  -15.2621
            5   C1b C    16.4972  -12.4605
            6   O5a O    17.8949  -13.8579
            7   O1a O    17.7081  -17.3616
            8   O1a O    17.7081  -11.7584
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
///
ENTRY       C02046                      Compound
NAME        L-Hyoscyamine;
            L-Tropine tropate;
            Daturine;
            Duboisine
FORMULA     C17H23NO3
MASS        289.1678
REMARK      Same as: D00147
REACTION    R03564 R03812 R08434
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.11
DBLINKS     CAS: 101-31-5
            PubChem: 5135
            ChEBI: 17486
            KNApSAcK: C00002293
            3DMET: B01527
            NIKKAJI: J9.268A
ATOM        21
            1   C1x C    20.1138  -19.1608
            2   C1x C    20.4419  -17.9891
            3   C1y C    21.2855  -18.8796
            4   C1y C    21.6136  -17.7079
            5   N1y N    20.3482  -16.3956
            6   C1x C    23.1602  -18.8796
            7   C1x C    22.8790  -17.7079
            8   C1y C    24.1913  -19.4420
            9   O7a O    25.2693  -20.3325
            10  C7a C    26.4879  -20.3325
            11  C1c C    27.0972  -19.2545
            12  O6a O    27.0972  -21.4573
            13  C8y C    28.3158  -19.2545
            14  C1b C    26.4879  -18.2234
            15  O1a O    27.0972  -17.1455
            16  C8x C    29.0220  -20.4782
            17  C8x C    30.4220  -20.4785
            18  C8x C    31.1222  -19.2662
            19  C8x C    30.4161  -18.0425
            20  C8x C    29.0161  -18.0422
            21  C1a C    19.5991  -15.2114
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1 #Down
            14   14  15 1
            15    4   5 1
            16    7   8 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23    5  21 1
///
ENTRY       C02047                      Compound
NAME        L-Leucyl-tRNA;
            L-Leucyl-tRNA(Leu)
FORMULA     C21H32N6O11PR(C5H8O6PR)n
REACTION    R00166 R03657 R03813
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      2.3.2.6         6.1.1.4
DBLINKS     PubChem: 5136
            ChEBI: 16624
ATOM        53
            1   C1c C     5.5831  -19.6324
            2   C7a C     4.9072  -19.1910
            3   C1b C     6.3072  -19.2289
            4   N1a N     5.6072  -20.4634
            5   O6a O     4.1831  -19.5944
            6   C1c C     7.0210  -19.6530
            7   O7a O     4.9042  -18.3625
            8   N4y N     5.4331  -16.7259
            9   C8y C     6.0676  -17.1639
            10  C8x C     5.7193  -15.8983
            11  C8y C     6.7986  -16.6259
            12  N5x N     6.1469  -18.0052
            13  N5x N     6.5780  -15.9018
            14  C8y C     7.5435  -16.9535
            15  C8x C     6.9331  -18.3535
            16  N5x N     7.6400  -17.8363
            17  N1a N     8.1986  -16.4639
            18  C1y C     0.8986  -14.3121
            19  C1y C     0.6469  -13.5534
            20  C1y C     1.7089  -14.3121
            21  O2b O     0.3296  -15.3500
            22  O2x O     1.2883  -13.0845
            23  C1b C     0.2607  -12.7431
            24  C1y C     1.9434  -13.5638
            25  O1a O     2.1848  -14.9534
            26  P1b P     0.3296  -16.1534
            27  O2b O    -0.5359  -12.7431
            28  R   R     2.7089  -13.3224
            29  O2b O     1.9262  -16.1603
            30  O1c O     0.3296  -16.9466
            31  O1c O    -0.4635  -16.1534
            32  P1b P    -1.8635  -12.7431
            33  C1b C     2.8227  -16.1603
            34  O2b O    -1.8635  -11.9466
            35  O1c O    -1.8635  -13.5431
            36  O1c O    -2.6600  -12.7431
            37  C1y C     3.3676  -16.9603
            38  C1y C    -1.8635  -11.1500
            39  C1y C     3.6158  -17.7190
            40  O2x O     4.0089  -16.4948
            41  C1y C    -2.1117  -10.3879
            42  C1y C    -1.0497  -11.1500
            43  C1y C     4.4331  -17.7190
            44  O1a O     3.1717  -18.4143
            45  C1y C     4.6607  -16.9707
            46  O2x O    -1.4704   -9.9276
            47  C1b C    -2.4911   -9.6276
            48  C1y C    -0.8152  -10.3983
            49  O1a O    -0.5738  -11.7914
            50  O1a O    -3.2842   -9.6276
            51  R   R    -0.0497  -10.1603
            52  C1a C     7.0107  -20.4779
            53  C1a C     7.7405  -19.2495
BOND        57
            1     2   5 2
            2     2   7 1
            3     3   6 1
            4     1   2 1
            5     1   3 1
            6     1   4 1 #Down
            7     8   9 1
            8     8  10 1
            9     9  11 2
            10    9  12 1
            11   10  13 2
            12   11  14 1
            13   12  15 2
            14   14  16 2
            15   14  17 1
            16   18  19 1
            17   18  20 1
            18   18  21 1 #Down
            19   19  22 1
            20   19  23 1 #Up
            21   20  24 1
            22   20  25 1 #Down
            23   21  26 1
            24   23  27 1
            25   24  28 1 #Up
            26   26  29 1
            27   26  30 1
            28   26  31 2
            29   27  32 1
            30   29  33 1
            31   32  34 1
            32   32  35 1
            33   32  36 2
            34   37  33 1 #Up
            35   38  34 1 #Down
            36   37  39 1
            37   37  40 1
            38   38  41 1
            39   38  42 1
            40   39  43 1
            41   39  44 1 #Down
            42   40  45 1
            43   41  46 1
            44   41  47 1 #Up
            45   42  48 1
            46   42  49 1 #Down
            47   43   7 1 #Down
            48   45   8 1 #Up
            49   47  50 1
            50   48  51 1 #Up
            51   22  24 1
            52   43  45 1
            53   46  48 1
            54   11  13 1
            55    6  52 1
            56   15  16 1
            57    6  53 1
BRACKET     1    -1.2100  -13.1800   -1.2100  -12.3000
            1     1.0900  -15.6700    1.0900  -16.5600
            1  n
  ORIGINAL  1   18  19  20  21  22  23  24  25  26  27  28  30  31
  REPEAT    1
///
ENTRY       C02048                      Compound
NAME        Laminaribiose;
            Laminariaceae;
            3-beta-D-Glucosyl-D-glucose
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: G00357
REACTION    R00953
ENZYME      2.4.1.31
DBLINKS     CAS: 34980-39-7
            PubChem: 5137
            ChEBI: 18411
            KNApSAcK: C00001137
            PDB-CCD: LB2
            NIKKAJI: J150.780J
ATOM        23
            1   C1y C    17.9219  -13.8366
            2   O2a O    17.9473  -15.3850
            3   C1y C    16.7351  -13.1386
            4   C1y C    19.1274  -13.1386
            5   C1y C    16.3924  -16.0260
            6   C1y C    16.7351  -11.7742
            7   O1a O    15.5485  -13.8366
            8   C1y C    19.1274  -11.7742
            9   O1a O    20.3269  -13.8366
            10  O2x O    15.1869  -15.3278
            11  C1y C    16.3924  -17.3966
            12  O2x O    17.9219  -11.0762
            13  C1b C    15.5358  -11.0825
            14  O1a O    20.3269  -11.0762
            15  C1y C    14.0001  -16.0260
            16  C1y C    15.1869  -18.0946
            17  O1a O    17.5855  -18.0946
            18  O1a O    15.5358   -9.7056
            19  C1y C    14.0001  -17.3966
            20  C1b C    12.8008  -15.3405
            21  O1a O    15.1869  -19.4717
            22  O1a O    12.8071  -18.0946
            23  O1a O    12.7945  -13.9571
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  12 1
            24   16  19 1
///
ENTRY       C02049                      Compound
NAME        Limit dextrin;
            alpha- and beta-Limit dextrin
DBLINKS     PubChem: 5138
            ChEBI: 28912
///
ENTRY       C02050                      Compound
NAME        Linoleoyl-CoA;
            (9Z,12Z)-Octadecadienoyl-CoA
FORMULA     C39H66N7O17P3S
MASS        1029.3449
REMARK
REACTION    R03814 R08177
PATHWAY     ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      1.14.19.3       3.1.2.2
DBLINKS     PubChem: 5139
            ChEBI: 15530
            LIPIDMAPS: LMFA07050027
            3DMET: B04835
            NIKKAJI: J2.735.439D
ATOM        67
            1   N4y N    -0.9966    1.8897
            2   C1y C    -1.1897    1.0793
            3   C8y C    -1.8103    1.8897
            4   C8x C    -0.9966    2.3586
            5   O2x O    -1.5759    1.3586
            6   C1y C    -1.3310    0.6414
            7   C8y C    -1.8103    2.3586
            8   N5x N    -2.2207    1.6517
            9   N5x N    -1.4034    2.5966
            10  C1y C    -1.9552    1.0862
            11  C1y C    -1.8069    0.6414
            12  O1a O    -1.0586    0.2655
            13  C8y C    -2.2207    2.5897
            14  C8x C    -2.6207    1.8897
            15  C1b C    -2.3897    1.2241
            16  O2b O    -2.0448    0.3103
            17  N5x N    -2.6207    2.3586
            18  N1a N    -2.2207    3.0552
            19  O2b O    -3.0276    0.9241
            20  P1b P    -2.5414    0.3138
            21  P1b P    -3.7690    0.9138
            22  O1c O    -2.5035    0.7552
            23  O1c O    -2.9966    0.3000
            24  O1c O    -2.5448   -0.1552
            25  O2c O    -3.7690   -0.0690
            26  O1c O    -3.7655    1.3862
            27  O1c O    -4.2379    0.9241
            28  P1b P    -3.7655   -1.0172
            29  O2b O    -3.2828   -1.0103
            30  O1c O    -3.7759   -1.5690
            31  O1c O    -4.2345   -1.0103
            32  C1b C    -2.8793   -0.7759
            33  C1d C    -2.4759   -1.0103
            34  C1c C    -2.0759   -0.7759
            35  C1a C    -2.4690   -1.4414
            36  C1a C    -2.4862   -0.5276
            37  C5a C    -1.6724   -1.0103
            38  O1a O    -2.0759   -0.3138
            39  N1b N    -1.2690   -0.7759
            40  O5a O    -1.6724   -1.4759
            41  C1b C    -0.8655   -1.0103
            42  C1b C    -0.4621   -0.7759
            43  C5a C    -0.0586   -1.0103
            44  N1b N     0.3414   -0.7759
            45  O5a O    -0.0586   -1.4759
            46  C1b C     0.7448   -1.0103
            47  C1b C     1.1483   -0.7759
            48  S2a S     1.5517   -1.0069
            49  C5a C     1.9448   -0.7586
            50  C1b C     2.3552   -0.9759
            51  O5a O     1.9276   -0.2931
            52  C1b C     2.7483   -0.7276
            53  C1b C     3.1621   -0.9414
            54  C1b C     3.5552   -0.6931
            55  C1b C     3.9655   -0.9103
            56  C1b C     4.3862   -0.6448
            57  C1b C     4.7172   -0.9759
            58  C2b C     4.9448   -0.5759
            59  C2b C     5.4103   -0.5759
            60  C1b C     5.6414   -0.9793
            61  C2b C     5.8724   -0.5759
            62  C2b C     6.3379   -0.5759
            63  C1b C     6.5103   -0.9966
            64  C1b C     6.8310   -0.5759
            65  C1b C     7.2345   -0.8103
            66  C1b C     7.6379   -0.5759
            67  C1a C     8.0379   -0.8103
BOND        69
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 2
            59   59  60 1
            60   60  61 1
            61   61  62 2
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   10  11 1
            69   14  17 1
///
ENTRY       C02051                      Compound
NAME        Lipoylprotein;
            H-Protein-lipoyllysine
FORMULA     C8H14NOS2R
COMMENT     The lipoyl-bearing H protein.
REACTION    R03425 R03815
PATHWAY     ko00260  Glycine, serine and threonine metabolism
ENZYME      1.4.4.2         1.8.1.4
DBLINKS     PubChem: 5140
            ChEBI: 15804
ATOM        13
            1   S3x S    25.0692  -18.9767
            2   S3x S    23.6683  -18.9767
            3   C1x C    23.2355  -20.3090
            4   C1x C    24.3688  -21.1325
            5   C1y C    25.5021  -20.3090
            6   C1b C    26.7027  -21.0080
            7   C1b C    27.9160  -20.3075
            8   C1b C    29.1291  -21.0080
            9   C1b C    30.3423  -20.3075
            10  C5a C    31.5556  -21.0080
            11  N1b N    32.7688  -20.3075
            12  O5a O    31.5556  -22.4089
            13  R   R    34.1697  -20.3075
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   11  13 1
///
ENTRY       C02052                      Compound
NAME        Maltotetraose
FORMULA     C24H42O21
MASS        666.2219
DBLINKS     CAS: 34612-38-9
            PubChem: 5141
            KNApSAcK: C00018031
            NIKKAJI: J163.753C
ATOM        45
            1   C1y C     0.9828    0.5138
            2   C1y C     0.9828    1.3138
            3   O2a O     0.2690    0.1000
            4   C1y C     1.6759    0.1172
            5   O2x O     1.6759    1.7172
            6   C1b C     0.2897    1.7138
            7   C1y C    -0.4448   -0.3103
            8   C1y C     2.3724    0.5138
            9   O1a O     1.6759   -0.6828
            10  C1y C     2.3724    1.3138
            11  O1a O    -0.4103    1.2828
            12  O2x O    -1.1345    0.0966
            13  C1y C    -0.4448   -1.1069
            14  O1a O     3.0690    0.1172
            15  O2a O     3.0690    1.7172
            16  C1y C    -1.8310   -0.3103
            17  C1y C    -1.1345   -1.5069
            18  O1a O     0.2483   -1.5069
            19  C1y C     3.7552    2.1172
            20  C1y C    -1.8310   -1.1069
            21  C1b C    -2.5207    0.0931
            22  O1a O    -1.1345   -2.3069
            23  C1y C     3.7552    2.9172
            24  C1y C     4.4517    1.7172
            25  O2a O    -2.7862   -1.5345
            26  O1a O    -3.2103   -0.3655
            27  O2x O     4.4517    3.3207
            28  C1b C     3.0655    3.3172
            29  C1y C     5.1448    2.1172
            30  O1a O     4.4517    0.9207
            31  C1y C    -3.5483   -1.8828
            32  C1y C     5.1448    2.9172
            33  O1a O     2.3690    2.9172
            34  O1a O     5.8345    1.7172
            35  O2x O    -4.2414   -1.4793
            36  C1y C    -3.5483   -2.6828
            37  O1a O     5.9035    3.2655
            38  C1y C    -4.9379   -1.8828
            39  C1y C    -4.2414   -3.0828
            40  O1a O    -2.8552   -3.0828
            41  C1y C    -4.9379   -2.6828
            42  C1b C    -5.6276   -1.4828
            43  O1a O    -4.2414   -3.8828
            44  O1a O    -5.6241   -3.0828
            45  O1a O    -6.3172   -1.8828
BOND        48
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Either
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Down
            40   38  41 1
            41   38  42 1 #Up
            42   39  43 1 #Up
            43   41  44 1 #Down
            44   42  45 1
            45    8  10 1
            46   17  20 1
            47   29  32 1
            48   39  41 1
///
ENTRY       C02053                      Compound
NAME        Man5(GlcNAc)3
DBLINKS     PubChem: 5142
///
ENTRY       C02054                      Compound
NAME        Man9(GlcNAc)2
DBLINKS     CAS: 75558-03-1
            PubChem: 5143
///
ENTRY       C02055                      Compound
NAME        N-Acylglycine
FORMULA     C3H4NO3R
REACTION    R00395
ENZYME      2.3.1.13
DBLINKS     PubChem: 5144
            ChEBI: 16180
ATOM        8
            1   C6a C    17.9200  -13.1050
            2   C1b C    16.6937  -13.5321
            3   O6a O    18.9999  -13.8738
            4   O6a O    17.9200  -11.8117
            5   N1b N    16.6693  -14.8805
            6   C5a C    15.2172  -16.0031
            7   O5a O    14.0704  -15.3380
            8   R   R    15.1656  -17.6557
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 2
            7     6   8 1
///
ENTRY       C02056                      Compound
NAME        Peptidyl-tRNA
FORMULA     C14H21N2O12PR4(C5H8O6PR)n
REACTION    R04685
ENZYME      2.3.2.12
DBLINKS     PubChem: 5145
ATOM        46
            1   C1y C     0.2862    0.7034
            2   C1y C     0.0586    1.3966
            3   C1y C     1.0276    0.7034
            4   O2b O    -0.1621    0.0828
            5   O2x O     0.6414    1.8207
            6   C1b C    -0.6690    1.6310
            7   C1y C     1.2345    1.3862
            8   O1a O     1.4828    0.0897
            9   P1b P    -0.1655   -0.6793
            10  O2b O    -0.8310    2.6724
            11  R   R     1.9345    1.6069
            12  O2b O     0.6000   -0.6793
            13  O1c O    -0.1690   -1.4448
            14  O1c O    -0.9310   -0.6759
            15  P1b P    -1.5448    2.6690
            16  C1b C     0.7552   -1.7207
            17  O2b O    -1.5379    3.3862
            18  O1c O    -1.5483    1.9517
            19  O1c O    -2.2621    2.6724
            20  C1y C     1.4828   -1.9586
            21  C1y C    -1.1172    3.9690
            22  C1y C     1.7069   -2.6517
            23  O2x O     2.0690   -1.5379
            24  C1y C    -1.3414    4.6552
            25  C1y C    -0.3759    3.9690
            26  C1y C     2.4517   -2.6517
            27  O7a O     1.2586   -3.2690
            28  C1y C     2.6621   -1.9690
            29  O2x O    -0.7621    5.0828
            30  C1b C    -2.0276    4.8724
            31  C1y C    -0.1655    4.6483
            32  O1a O     0.0517    3.3862
            33  O1a O     2.8793   -3.2345
            34  C7a C     0.4966   -3.1897
            35  R   R     3.3897   -1.7276
            36  O1a O    -2.5621    4.3897
            37  R   R     0.5345    4.8621
            38  C1c C     0.0448   -3.8069
            39  O6a O     0.1862   -2.4897
            40  N1b N    -0.7138   -3.7276
            41  R   R     0.3586   -4.5069
            42  C5a C    -1.1655   -4.3483
            43  C1c C    -1.9241   -4.2655
            44  O5a O    -0.8552   -5.0448
            45  N1a N    -2.3759   -4.8862
            46  R   R    -2.2345   -3.5655
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1 #Down
            40   38  41 1
            41   40  42 1
            42   42  43 1
            43   42  44 2
            44   43  45 1 #Up
            45   43  46 1
            46    5   7 1
            47   26  28 1
            48   29  31 1
BRACKET     1    -1.1379    2.0379   -0.3690    2.0379
            1     1.0517   -1.3103    0.2724   -1.3103
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C02057                      Compound
NAME        Phenylalanine;
            alpha-Amino-beta-phenylpropionic acid
FORMULA     C9H11NO2
MASS        165.079
DBLINKS     PubChem: 5146
            ChEBI: 28044
            NIKKAJI: J9.175H
ATOM        12
            1   C8y C    25.7713  -19.2102
            2   C8x C    25.7713  -20.6151
            3   C8x C    26.9880  -21.3176
            4   C8x C    28.2047  -20.6151
            5   C8x C    28.2047  -19.2102
            6   C8x C    26.9880  -18.5078
            7   C1b C    24.5547  -18.5078
            8   C1c C    23.3550  -19.2006
            9   C6a C    22.1634  -18.5127
            10  O6a O    20.9680  -19.2031
            11  O6a O    22.1632  -17.1031
            12  N1a N    23.3549  -20.6148
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    8  12 1
///
ENTRY       C02058                      Compound
NAME        Phosphoramide
FORMULA     PNH3O3R
COMMENT     generic compound in reaction hierarchy
            R=H [CPD:C02306]
DBLINKS     PubChem: 5147
ATOM        6
            1   P1b P    27.5275  -21.4200
            2   N1b N    26.2317  -21.4200
            3   O1c O    28.8293  -21.4200
            4   O1c O    27.5275  -22.7101
            5   O1c O    27.5275  -20.1182
            6   R   R    24.3112  -21.4200
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
///
ENTRY       C02059                      Compound
NAME        Phylloquinone;
            Vitamin K1;
            Phytonadione;
            2-Methyl-3-phytyl-1,4-naphthoquinone
FORMULA     C31H46O2
MASS        450.3498
REMARK      Same as: D00148
REACTION    R03510 R03511 R03816 R06859
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.4.1         1.6.5.-         1.14.99.20      2.1.1.-
DBLINKS     CAS: 84-80-0
            PubChem: 5148
            ChEBI: 18067
            LipidBank: VVK0001
            KNApSAcK: C00002868
            3DMET: B04836
            NIKKAJI: J3.883K
ATOM        33
            1   C8y C    15.9600  -15.1200
            2   C8y C    15.9600  -16.5200
            3   C5x C    17.2200  -14.4200
            4   C8x C    14.7700  -14.4200
            5   C5x C    17.1500  -17.2900
            6   C8x C    14.7700  -17.2200
            7   C2y C    18.4100  -15.1200
            8   O5x O    17.2200  -13.0200
            9   C8x C    13.5100  -15.1200
            10  C2y C    18.4100  -16.5900
            11  O5x O    17.1500  -18.6900
            12  C8x C    13.5100  -16.5200
            13  C1b C    19.6000  -14.4200
            14  C1a C    19.6000  -17.2900
            15  C2b C    20.8600  -15.1200
            16  C2c C    22.0500  -14.4200
            17  C1b C    23.2400  -15.1200
            18  C1a C    22.0500  -13.0900
            19  C1b C    24.4300  -14.4200
            20  C1b C    25.6900  -15.1200
            21  C1c C    26.8800  -14.4900
            22  C1b C    28.0700  -15.1900
            23  C1a C    26.8800  -13.0900
            24  C1b C    29.3300  -14.4900
            25  C1b C    30.5200  -15.1900
            26  C1c C    31.7100  -14.4900
            27  C1b C    32.9000  -15.1900
            28  C1a C    31.7100  -13.0900
            29  C1b C    34.1600  -14.4900
            30  C1b C    35.3500  -15.1900
            31  C1c C    36.5400  -14.4900
            32  C1a C    37.8000  -15.1900
            33  C1a C    36.5400  -13.0900
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 1
            33    7  10 2
            34    9  12 1
///
ENTRY       C02060                      Compound
NAME        Phytanoyl-CoA
FORMULA     C41H74N7O17P3S
MASS        1061.4075
REACTION    R03631 R05722
ENZYME      1.14.11.18      6.2.1.24
DBLINKS     PubChem: 5149
            ChEBI: 15538
            NIKKAJI: J2.735.475K
ATOM        69
            1   N4y N    -1.1276    1.9448
            2   C1y C    -1.3207    1.1345
            3   C8y C    -1.9448    1.9448
            4   C8x C    -1.1276    2.4172
            5   O2x O    -1.7103    1.4138
            6   C1y C    -1.4621    0.6931
            7   C8y C    -1.9448    2.4172
            8   N5x N    -2.3552    1.7069
            9   N5x N    -1.5379    2.6552
            10  C1y C    -2.0897    1.1379
            11  C1y C    -1.9414    0.6931
            12  O1a O    -1.1897    0.3138
            13  C8y C    -2.3552    2.6517
            14  C8x C    -2.7621    1.9448
            15  C1b C    -2.5276    1.2759
            16  O2b O    -2.1793    0.3586
            17  N5x N    -2.7621    2.4172
            18  N1a N    -2.3586    3.1207
            19  O2b O    -3.1655    0.9759
            20  P1b P    -2.6793    0.3621
            21  P1b P    -3.9138    0.9655
            22  O1c O    -2.6414    0.8069
            23  O1c O    -3.1345    0.3483
            24  O1c O    -2.6828   -0.1103
            25  O2c O    -3.9138   -0.0241
            26  O1c O    -3.9103    1.4379
            27  O1c O    -4.3828    0.9759
            28  P1b P    -3.9103   -0.9759
            29  O2b O    -3.4241   -0.9690
            30  O1c O    -3.9207   -1.5310
            31  O1c O    -4.3793   -0.9690
            32  C1b C    -3.0207   -0.7345
            33  C1d C    -2.6138   -0.9690
            34  C1c C    -2.2103   -0.7345
            35  C1a C    -2.6103   -1.4034
            36  C1a C    -2.6241   -0.4862
            37  C5a C    -1.8069   -0.9690
            38  O1a O    -2.2103   -0.2655
            39  N1b N    -1.4000   -0.7345
            40  O5a O    -1.8069   -1.4345
            41  C1b C    -0.9966   -0.9690
            42  C1b C    -0.5897   -0.7345
            43  C5a C    -0.1862   -0.9690
            44  N1b N     0.2207   -0.7345
            45  O5a O    -0.1862   -1.4345
            46  C1b C     0.6241   -0.9690
            47  C1b C     1.0310   -0.7345
            48  S2a S     1.4138   -0.9931
            49  C5a C     1.8276   -0.7793
            50  C1b C     2.2207   -1.0310
            51  O5a O     1.8207   -0.2759
            52  C1c C     2.6276   -0.8000
            53  C1b C     3.0310   -1.0345
            54  C1a C     2.6276   -0.3345
            55  C1b C     3.4379   -0.8000
            56  C1b C     3.8414   -1.0345
            57  C1c C     4.2483   -0.8000
            58  C1b C     4.6517   -1.0345
            59  C1a C     4.2483   -0.3345
            60  C1b C     5.0586   -0.8000
            61  C1b C     5.4621   -1.0345
            62  C1c C     5.8655   -0.8000
            63  C1b C     6.2724   -1.0345
            64  C1a C     5.8655   -0.3345
            65  C1b C     6.6759   -0.8000
            66  C1b C     7.0828   -1.0345
            67  C1c C     7.4862   -0.8000
            68  C1a C     7.8931   -1.0345
            69  C1a C     7.4862   -0.3345
BOND        71
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1 #Up
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   57  59 1 #Down
            59   58  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   62  64 1 #Down
            64   63  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   67  69 1
            69    7   9 1
            70   10  11 1
            71   14  17 1
///
ENTRY       C02061                      Compound
NAME        Plastoquinone
FORMULA     C8H8O2(C5H8)n
COMMENT     Plastoquinone-1 (n=1) [CPD:C16694]
            Plastoquinone-9 (n=9) [CPD:C10385]
PATHWAY     ko00195  Photosynthesis
            ko01100  Metabolic pathways
DBLINKS     CAS: 112055-76-2
            PubChem: 5150
            NIKKAJI: J1.379.903B
ATOM        15
            1   C2y C    12.5300  -18.4100
            2   C2y C    12.5300  -19.8100
            3   C5x C    13.7424  -20.5100
            4   C2y C    14.9549  -19.8100
            5   C2x C    14.9549  -18.4100
            6   C5x C    13.7424  -17.7100
            7   C1a C    11.3176  -17.7100
            8   C1a C    11.3176  -20.5100
            9   O5x O    13.7424  -16.3100
            10  O5x O    13.7424  -21.9100
            11  C1b C    16.1924  -20.5100
            12  C2b C    17.4049  -19.8100
            13  C2c C    18.6173  -20.5100
            14  C1a C    19.8297  -19.8100
            15  C1a C    18.6173  -21.9100
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     2   8 1
            9     6   9 2
            10    3  10 2
            11    4  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   13  15 1
BRACKET     1    15.7500  -21.4900   15.7500  -19.1100
            1    20.1600  -19.2500   20.1600  -21.6300
            1  n
  ORIGINAL  1   11  12  13  14  15
  REPEAT    1
///
ENTRY       C02062                      Compound
NAME        Prokallikrein
DBLINKS     PubChem: 5151
///
ENTRY       C02064                      Compound
NAME        Prostanoic acid
FORMULA     C20H38O2
MASS        310.2872
REMARK
DBLINKS     PubChem: 5152
            ChEBI: 8504
            3DMET: B01528
            NIKKAJI: J227.995I
ATOM        22
            1   C1y C    21.7734  -15.8270
            2   C1y C    21.7734  -17.2182
            3   C1x C    20.4521  -15.4022
            4   C1b C    22.9607  -15.1345
            5   C1x C    20.4463  -17.6372
            6   C1b C    22.9607  -17.9224
            7   C1x C    19.6373  -16.5081
            8   C1b C    24.1714  -15.8270
            9   C1b C    24.1714  -17.2182
            10  C1b C    25.3762  -15.1112
            11  C1b C    25.3879  -17.9165
            12  C1b C    26.5926  -15.8097
            13  C1b C    26.6042  -17.2240
            14  C1b C    27.8090  -15.0879
            15  C1b C    27.8440  -17.9224
            16  C1b C    29.0431  -15.7864
            17  C1b C    29.0605  -17.1657
            18  C6a C    30.2304  -15.0879
            19  C1b C    30.3176  -17.9049
            20  O6a O    31.4295  -15.7688
            21  O6a O    30.2187  -13.7084
            22  C1a C    31.5458  -17.1774
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22    5   7 1
///
ENTRY       C02065                      Compound
NAME        Protein alanine
FORMULA     C4H6N2O2R2
DBLINKS     PubChem: 5153
ATOM        10
            1   C1c C     0.1414    0.2483
            2   C5a C    -0.5724    0.6586
            3   N1b N     0.1414   -0.5759
            4   C1a C     0.8586    0.6586
            5   N1b N    -1.2862    0.2483
            6   O5a O    -0.5724    1.4862
            7   C5a C     0.8586   -0.9897
            8   R   R    -2.0000    0.6586
            9   O5a O     1.5724   -0.5759
            10  R   R     0.8586   -1.8138
BOND        9
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7  10 1
///
ENTRY       C02066                      Compound
NAME        Pseudotropine
FORMULA     C8H15NO
MASS        141.1154
REMARK
REACTION    R06734 R06736 R06737 R08713
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
ENZYME      1.1.1.236       2.3.1.186
DBLINKS     CAS: 135-97-7
            PubChem: 5154
            ChEBI: 15742
            KNApSAcK: C00002301
            3DMET: B04837
            NIKKAJI: J184.397D
ATOM        10
            1   O1a O     4.5500   -9.3042
            2   C1x C     3.1996   -9.2525
            3   C1y C     2.3775   -8.6710
            4   C1y C     2.3327   -9.2525
            5   N1y N     1.8999   -8.1501
            6   C1x C     1.7952   -9.0093
            7   C1x C     1.4939   -9.6316
            8   C1a C     1.8940   -7.3383
            9   C1x C     3.1996   -8.6710
            10  C1y C     3.7544   -9.5243
BOND        11
            1     9   3 1
            2     9  10 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     4   5 1
            8     6   7 1
            9     5   8 1
            10   10   2 1
            11   10   1 1 #Up
///
ENTRY       C02067                      Compound
NAME        Pseudouridine
FORMULA     C9H12N2O6
MASS        244.0695
REACTION    R03315
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      2.7.1.83
DBLINKS     CAS: 1445-07-4
            PubChem: 5155
            ChEBI: 17802
            KNApSAcK: C00001508
            3DMET: B01529
            NIKKAJI: J20.385H
ATOM        17
            1   C1y C    16.6073  -16.6889
            2   C8y C    17.7166  -14.8912
            3   O2x O    15.5247  -15.9027
            4   C1y C    16.2141  -17.9287
            5   C8y C    18.8776  -14.2138
            6   C8x C    16.5796  -14.2138
            7   C1y C    14.4785  -16.6707
            8   C1y C    14.9017  -17.9287
            9   O1a O    16.9942  -18.9810
            10  N4x N    18.8776  -12.8834
            11  O5x O    20.0146  -14.8671
            12  N4x N    16.5796  -12.8834
            13  C1b C    13.2205  -16.2717
            14  O1a O    14.1337  -18.9990
            15  C8y C    17.7225  -12.2243
            16  O1a O    12.9362  -14.9895
            17  O5x O    17.7166  -11.0519
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17    7   8 1
            18   12  15 1
///
ENTRY       C02068                      Compound
NAME        Pseudonigeran
DBLINKS     PubChem: 5156
///
ENTRY       C02069                      Compound
NAME        Putidaredoxin
REACTION    R03818
ENZYME      1.14.15.1
DBLINKS     PubChem: 5157
///
ENTRY       C02072                      Compound
NAME        RNA (poly(C))
FORMULA     C18H25N6O12P(C9H12N3O7P)n
DBLINKS     PubChem: 5158
ATOM        57
            1   C1y C     0.5034   -0.3000
            2   O2x O    -0.0655    0.1138
            3   N4y N     0.7828    0.3552
            4   C1y C     0.3069   -0.9552
            5   C1y C    -0.6241   -0.2897
            6   C8y C     0.3759    0.9345
            7   C8x C     1.4414    0.4655
            8   C1y C    -0.4034   -0.9552
            9   O1a O     0.7448   -1.5414
            10  C1b C    -1.3207   -0.0655
            11  N5x N     0.6483    1.5552
            12  O5x O    -0.2862    0.8690
            13  C8x C     1.7138    1.0862
            14  O2b O    -0.8345   -1.5517
            15  O2b O    -1.4759    0.9310
            16  C8y C     1.3138    1.6276
            17  P1b P    -0.8379   -2.2793
            18  P1b P    -2.1621    0.9276
            19  N1a N     1.5793    2.2379
            20  O2b O    -0.1034   -2.2793
            21  O1c O    -0.8414   -3.0172
            22  O1c O    -1.5690   -2.2793
            23  O2b O    -2.1552    1.6207
            24  O1c O    -2.1621    0.2414
            25  O1c O    -2.8483    0.9310
            26  C1b C     0.0448   -3.2793
            27  C1y C    -1.7483    2.1759
            28  C1y C     0.7448   -3.5103
            29  C1y C    -1.9655    2.8345
            30  C1y C    -1.0379    2.1759
            31  O2x O     1.3069   -3.1034
            32  C1y C     0.9586   -4.1724
            33  O2x O    -1.4103    3.2379
            34  C1b C    -2.6241    3.0414
            35  C1y C    -0.8379    2.8241
            36  O1a O    -0.6310    1.6207
            37  C1y C     1.8759   -3.5172
            38  C1y C     1.6724   -4.1724
            39  O1a O     0.5276   -4.7655
            40  O1a O    -3.1345    2.5793
            41  N4y N    -0.5621    3.4793
            42  N4y N     2.1517   -2.8621
            43  O1a O     2.0862   -4.7310
            44  C8y C    -0.9690    4.0552
            45  C8x C     0.1000    3.5897
            46  C8y C     1.7448   -2.2828
            47  C8x C     2.8103   -2.7517
            48  N5x N    -0.6931    4.6793
            49  O5x O    -1.6310    3.9931
            50  C8x C     0.3724    4.2069
            51  N5x N     2.0172   -1.6621
            52  O5x O     1.0793   -2.3517
            53  C8x C     3.0828   -2.1345
            54  C8y C    -0.0310    4.7483
            55  C8y C     2.6828   -1.5897
            56  N1a N     0.2379    5.3552
            57  N1a N     2.9483   -0.9793
BOND        62
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1 #Down
            14   10  15 1
            15   11  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 2
            22   18  23 1
            23   18  24 1
            24   18  25 2
            25   20  26 1
            26   27  23 1 #Down
            27   28  26 1 #Up
            28   27  29 1
            29   27  30 1
            30   28  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1 #Up
            34   30  35 1
            35   30  36 1 #Down
            36   31  37 1
            37   32  38 1
            38   32  39 1 #Down
            39   34  40 1
            40   35  41 1 #Up
            41   37  42 1 #Up
            42   38  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   44  49 2
            49   45  50 2
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   48  54 2
            54   51  55 2
            55   54  56 1
            56   55  57 1
            57    5   8 1
            58   13  16 1
            59   33  35 1
            60   37  38 1
            61   50  54 1
            62   53  55 1
BRACKET     1    -1.7793    0.3276   -1.0379    0.3276
            1     0.3103   -2.8621   -0.4276   -2.8621
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  16  17
            1   19  20  21  22
  REPEAT    1
///
ENTRY       C02073                      Compound
NAME        RNA(circular)
FORMULA     C10H16O12P2R2(C5H8O6PR)n
REACTION    R00436
ENZYME      6.5.1.3
DBLINKS     PubChem: 5159
ATOM        39
            1   C1y C     0.3345    0.0621
            2   C1y C     0.1379    0.6448
            3   C1y C     0.9517    0.0621
            4   O2x O    -0.0414   -1.2655
            5   O2x O     0.6276    0.9966
            6   C1x C    -0.4724    0.8345
            7   C1y C     1.1276    0.6345
            8   O1a O     1.3345   -0.4517
            9   P1b P    -0.0483   -1.8966
            10  O2x O    -0.6034    1.5207
            11  R   R     1.3655    1.2103
            12  O2x O     0.6000   -1.8966
            13  O1c O    -0.0483   -2.5448
            14  O1c O    -0.6862   -1.8966
            15  P1b P    -1.2034    1.5172
            16  C1x C     0.7207   -2.5138
            17  O2x O    -1.1966    2.1655
            18  O1c O    -1.2034    0.9172
            19  O1c O    -1.8035    1.5207
            20  C1y C     1.3345   -2.7103
            21  C1y C    -0.8414    3.0897
            22  C1y C     1.5241   -3.2897
            23  O2x O     1.8276   -2.3552
            24  C1y C    -1.0310    3.6552
            25  C1y C    -0.2207    3.0897
            26  O2x O     1.1448   -3.8069
            27  C1y C     2.1448   -3.2897
            28  C1y C     2.3241   -2.7172
            29  O2x O    -0.5483    4.0103
            30  C1x C    -1.6103    3.8414
            31  C1y C    -0.0483    3.6517
            32  O1a O     0.1310    2.6034
            33  P1b P    -2.2276   -3.8103
            34  O1a O     2.5103   -3.7793
            35  R   R     2.5621   -2.1483
            36  O2x O    -2.2241    3.4448
            37  R   R     0.1931    4.2241
            38  O1c O    -2.8310   -3.8069
            39  O1c O    -2.2310   -4.4138
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   17  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1 #Down
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1
            33   27  34 1 #Down
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   33  38 1
            38   33  39 2
            39    5   7 1
            40   27  28 1
            41   29  31 1
            42   33  36 1
BRACKET     1    -1.4034    2.6897   -0.6552    2.6897
            1     0.5138   -0.2414   -0.2345   -0.2414
            1  n
  ORIGINAL  1    1   2   3   5   6   7   8  10  11  15  17  18  19
  REPEAT    1
///
ENTRY       C02074                      Compound
NAME        Raucaffricine
FORMULA     C27H32N2O8
MASS        512.2159
REMARK
REACTION    R03703 R05882
PATHWAY     ko00901  Indole alkaloid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.219       3.2.1.125
DBLINKS     CAS: 31282-07-2
            PubChem: 5160
            ChEBI: 17400
            KNApSAcK: C00024300 C00024346
            3DMET: B01530
            NIKKAJI: J342.469C
ATOM        37
            1   C8x C    24.0100  -24.4300
            2   C8x C    24.0100  -25.8300
            3   C8x C    25.2224  -26.5300
            4   C8y C    26.4349  -25.8300
            5   C8y C    26.4349  -24.4300
            6   C8x C    25.2224  -23.7300
            7   N2x N    27.6473  -26.5300
            8   C2y C    28.8597  -25.8300
            9   C1z C    28.8597  -24.4300
            10  C1y C    30.0722  -26.5300
            11  N1y N    31.2846  -25.8300
            12  C1y C    31.2846  -24.4300
            13  C1x C    30.0722  -23.7300
            14  C1x C    30.0722  -27.9300
            15  C1y C    31.2846  -28.6300
            16  C2y C    32.4970  -27.9300
            17  C1y C    32.4970  -26.5300
            18  C2b C    33.7095  -28.6300
            19  C1a C    33.7095  -30.0300
            20  C1y C    32.4970  -23.7300
            21  C1y C    29.9671  -22.7401
            22  O7a O    29.9671  -21.3401
            23  C7a C    28.7547  -20.6401
            24  O6a O    27.5422  -21.3401
            25  C1a C    28.7547  -19.2401
            26  O2a O    33.7094  -25.8300
            27  C1y C    34.9218  -26.5300
            28  O2x O    34.9218  -27.9300
            29  C1y C    36.1343  -28.6300
            30  C1y C    37.3467  -27.9300
            31  C1y C    37.3467  -26.5300
            32  C1y C    36.1343  -25.8300
            33  C1b C    36.1343  -30.0300
            34  O1a O    38.5591  -25.8300
            35  O1a O    36.1343  -24.4300
            36  O1a O    38.5591  -28.6300
            37  O1a O    37.3467  -30.7300
BOND        43
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9   5 1 #Down
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   11  17 1
            21   16  18 2
            22   18  19 1
            23   12  20 1 #Up
            24   15  20 1 #Up
            25   20  21 1
            26    9  21 1
            27   21  22 1 #Down
            28   22  23 1
            29   23  24 2
            30   23  25 1
            31   17  26 1 #Down
            32   27  26 1 #Up
            33   27  28 1
            34   28  29 1
            35   29  30 1
            36   30  31 1
            37   31  32 1
            38   27  32 1
            39   29  33 1 #Up
            40   31  34 1 #Up
            41   32  35 1 #Down
            42   30  36 1 #Down
            43   33  37 1
///
ENTRY       C02075                      Compound
NAME        Retinyl ester;
            all-trans-Retinyl ester
FORMULA     C21H29O2R
REMARK
REACTION    R02366 R08387 R08388
PATHWAY     ko00830  Retinol metabolism
ENZYME      2.3.1.76        2.3.1.135
DBLINKS     PubChem: 5161
ATOM        24
            1   C2y C    12.3694  -14.8286
            2   C1z C    11.1494  -14.1281
            3   C2y C    12.3694  -16.2529
            4   C2b C    13.5836  -14.1223
            5   C1x C     9.9353  -14.8286
            6   C1a C    12.0018  -12.9432
            7   C1a C    10.4431  -12.9257
            8   C1x C    11.1494  -16.9591
            9   C1a C    13.5836  -16.9417
            10  C2b C    14.7860  -14.8228
            11  C1x C     9.9353  -16.2529
            12  C2c C    16.0060  -14.1164
            13  C2b C    17.2143  -14.8111
            14  C1a C    16.0643  -12.9371
            15  C2b C    18.4167  -14.1106
            16  C2b C    19.6310  -14.8052
            17  C2c C    20.8334  -14.1164
            18  C2b C    22.0476  -14.7994
            19  C1a C    20.8334  -12.9254
            20  C1b C    23.2559  -14.1106
            21  O7a O    24.4583  -14.7878
            22  C7a C    25.6607  -14.0873
            23  O6a O    25.7133  -12.9138
            24  R   R    26.8633  -14.7761
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 2
            23   22  24 1
            24    8  11 1
///
ENTRY       C02076                      Compound
NAME        Sedoheptulose;
            D-altro-Heptulose;
            D-Sedoheptulose;
            Volemulose
FORMULA     C7H14O7
MASS        210.074
REMARK
REACTION    R01844 R03819
PATHWAY     ko00710  Carbon fixation in photosynthetic organisms
ENZYME      2.7.1.3         2.7.1.14
DBLINKS     CAS: 3019-74-7
            PubChem: 5162
            ChEBI: 16802
            KNApSAcK: C00001132
            3DMET: B04838
            NIKKAJI: J14.590D
ATOM        14
            1   C1z C    26.8740  -14.3850
            2   O2x O    25.6609  -13.6910
            3   C1y C    26.8740  -15.7908
            4   C1b C    28.0873  -13.6910
            5   O1a O    28.0697  -15.0850
            6   C1y C    24.4418  -14.3850
            7   C1y C    25.6609  -16.4965
            8   O1a O    28.0873  -16.4907
            9   O1a O    29.2946  -14.1809
            10  C1y C    24.4418  -15.7908
            11  C1b C    23.2287  -13.6910
            12  O1a O    25.6609  -17.8964
            13  O1a O    23.2287  -16.4965
            14  O1a O    22.0213  -14.3909
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1 #Down
            12   10  13 1 #Down
            13   11  14 1
            14    7  10 1
///
ENTRY       C02077                      Compound
NAME        Semicarbazide;
            Carbamoylhydrazine;
            Aminourea;
            Hydrazinecarboxamide
FORMULA     CH5N3O
MASS        75.0433
ENZYME      4.2.1.84 (I)
DBLINKS     CAS: 57-56-7
            PubChem: 5163
            ChEBI: 28306
            NIKKAJI: J4.582I
ATOM        5
            1   C5a C    27.9633  -17.2846
            2   N1b N    29.0679  -17.8811
            3   N1a N    26.8645  -17.8811
            4   O5a O    27.9633  -16.0913
            5   N1a N    30.8009  -16.8973
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C02078                      Compound
NAME        Spectinomycin
FORMULA     C14H24N2O7
MASS        332.1584
REMARK      Same as: D08526
COMMENT     Source: Streptomyces spectabilis [TAX:68270]
DBLINKS     CAS: 1695-77-8
            PubChem: 5164
            PDB-CCD: SCM
            NIKKAJI: J7.562K
ATOM        23
            1   C1y C    17.7927  -15.1327
            2   C1y C    17.7927  -13.7328
            3   C1y C    16.5773  -15.8390
            4   O2x O    19.0145  -15.8327
            5   O2x O    19.0082  -13.0201
            6   C1y C    16.5773  -13.0392
            7   C1y C    15.3809  -15.1327
            8   N1b N    16.5773  -17.2263
            9   C1z C    20.3126  -15.2090
            10  C1y C    20.2999  -13.7264
            11  C1y C    15.3809  -13.7328
            12  O1a O    16.5773  -11.7983
            13  O1a O    14.1783  -15.8200
            14  C1a C    15.3747  -17.9135
            15  C5x C    21.5472  -15.8390
            16  O1a O    20.3063  -16.6536
            17  O2x O    21.5917  -12.9947
            18  N1b N    14.1848  -13.0392
            19  C1x C    22.7817  -15.1963
            20  O5x O    21.5599  -17.1563
            21  C1y C    22.7625  -13.6946
            22  C1a C    12.9819  -13.7328
            23  C1a C    23.9526  -12.9947
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1 #Down
            23    7  11 1
            24    9  10 1
            25   19  21 1
///
ENTRY       C02079                      Compound
NAME        Staurosporine;
            STS
FORMULA     C28H26N4O3
MASS        466.2005
COMMENT     protein kinase inhibitor
            Source: Streptomyces species
REACTION    R05757
ENZYME      2.1.1.139
DBLINKS     CAS: 62996-74-1
            PubChem: 5165
            ChEBI: 15738
            KNApSAcK: C00018127
            NIKKAJI: J445.409J
ATOM        35
            1   C8y C    24.6981  -15.7918
            2   C8y C    23.3277  -15.7918
            3   C8y C    25.3206  -14.5813
            4   N4y N    25.3719  -16.9682
            5   C8y C    22.5855  -14.5813
            6   N4y N    22.6426  -16.9624
            7   C8y C    24.6353  -13.3936
            8   C8y C    26.6453  -14.7983
            9   C1y C    25.3605  -18.5327
            10  C8y C    26.8622  -16.1230
            11  C8y C    23.2649  -13.3936
            12  C8y C    21.1978  -14.9182
            13  C8y C    21.1008  -16.3401
            14  C1z C    22.9965  -18.5327
            15  C5x C    25.0521  -12.0975
            16  C8x C    27.7016  -13.9360
            17  O2x O    24.1843  -17.8533
            18  C1x C    25.3605  -19.9031
            19  C8x C    28.1242  -16.6198
            20  C1x C    22.8423  -12.0975
            21  C8x C    20.0273  -14.1303
            22  C8x C    19.8276  -16.9624
            23  C1y C    22.9965  -19.9031
            24  N1x N    23.9501  -11.2924
            25  C8x C    28.9692  -14.4272
            26  C1y C    24.1843  -20.5825
            27  C8x C    29.1749  -15.7575
            28  C8x C    18.7482  -14.7469
            29  C8x C    18.6456  -16.1687
            30  N1b N    24.1843  -21.9530
            31  O5x O    26.3869  -11.6635
            32  C1a C    21.6365  -18.6845
            33  O2a O    21.8205  -20.5851
            34  C1a C    20.6193  -19.8945
            35  C1a C    22.9343  -22.6744
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    8  16 1
            16    9  17 1
            17    9  18 1
            18   10  19 1
            19   11  20 1
            20   12  21 1
            21   13  22 1
            22   14  23 1
            23   15  24 1
            24   16  25 2
            25   18  26 1
            26   19  27 2
            27   21  28 2
            28   22  29 2
            29   26  30 1 #Up
            30    7  11 2
            31    8  10 2
            32   12  13 2
            33   14  17 1
            34   20  24 1
            35   23  26 1
            36   25  27 1
            37   28  29 1
            38   15  31 2
            39   14  32 1 #Down
            40   23  33 1 #Up
            41   33  34 1
            42   30  35 1
///
ENTRY       C02080                      Compound
NAME        Stipitatonate
FORMULA     C9H4O6
MASS        208.0008
REACTION    R03739
ENZYME      4.1.1.60
DBLINKS     CAS: 606-39-3
            PubChem: 5166
            ChEBI: 16445
            3DMET: B00386
            NIKKAJI: J838.842C
ATOM        15
            1   C2y C    19.2617  -15.6466
            2   C2y C    17.8898  -15.9587
            3   C7x C    19.9834  -16.8560
            4   C2x C    19.8794  -14.3658
            5   C7x C    17.9094  -17.3305
            6   C2y C    16.7911  -15.0810
            7   O7x O    19.1512  -17.8962
            8   O6a O    21.3617  -16.8820
            9   C2y C    19.2617  -13.0980
            10  O6a O    16.7455  -18.1368
            11  C2x C    16.7845  -13.6571
            12  O1a O    15.5167  -15.6987
            13  C5x C    17.8898  -12.7860
            14  O1a O    20.1460  -11.9927
            15  O5x O    17.5777  -11.4075
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    6  12 1
            12    9  13 1
            13    9  14 1
            14   13  15 2
            15    5   7 1
            16   11  13 1
///
ENTRY       C02081                      Compound
NAME        Streptonigrin
FORMULA     C25H22N4O8
MASS        506.1438
REMARK      Same as: D05931
DBLINKS     CAS: 3930-19-6
            PubChem: 5167
            ChEBI: 9287
            KNApSAcK: C00026485
            NIKKAJI: J2.203I
ATOM        37
            1   C8y C    24.8746  -13.8720
            2   C8y C    24.8618  -12.4739
            3   C8y C    23.6751  -14.5777
            4   C8y C    26.0867  -14.5648
            5   C8y C    23.6560  -11.7941
            6   C8x C    26.0676  -11.7684
            7   C8y C    23.6751  -15.9693
            8   N1a N    22.4567  -13.8914
            9   C8y C    26.0996  -15.9630
            10  C1a C    27.2860  -13.8592
            11  C8y C    23.6368  -10.3960
            12  O1a O    22.4567  -12.4996
            13  C8x C    26.0610  -10.3703
            14  C8y C    22.4695  -16.6684
            15  N5x N    24.8938  -16.6619
            16  C6a C    27.3117  -16.6556
            17  C8y C    24.8424   -9.6905
            18  O2a O    22.4182   -9.7162
            19  N5x N    21.2380  -15.9630
            20  C8x C    22.4823  -18.0922
            21  O6a O    27.3117  -18.0537
            22  O6a O    28.5110  -15.9501
            23  O2a O    24.8233   -8.2922
            24  C1a C    21.2189  -10.4280
            25  C8y C    20.0194  -16.6813
            26  C8x C    21.2509  -18.7977
            27  C1a C    26.0225   -7.5804
            28  C8y C    20.0194  -18.0922
            29  C5x C    18.7945  -15.9821
            30  C5x C    18.7945  -18.8042
            31  C2y C    17.5887  -16.6813
            32  O5x O    18.7881  -14.5840
            33  C2y C    17.5887  -18.0922
            34  O5x O    18.7881  -20.1958
            35  N1a N    16.3765  -15.9821
            36  O2a O    16.3765  -18.7785
            37  C1a C    15.1707  -18.0794
BOND        40
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 2
            15    9  16 1
            16   11  17 2
            17   11  18 1
            18   14  19 2
            19   14  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   18  24 1
            24   19  25 1
            25   20  26 2
            26   23  27 1
            27   25  28 2
            28   25  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   33  36 1
            36   36  37 1
            37    9  15 1
            38   13  17 1
            39   26  28 1
            40   31  33 2
///
ENTRY       C02083                      Compound
NAME        Styrene oxide
FORMULA     C8H8O
MASS        120.0575
REACTION    R02615 R05488
PATHWAY     ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.13.-       5.3.99.7
DBLINKS     CAS: 96-09-3
            PubChem: 5168
            ChEBI: 17907
            NIKKAJI: J5.159D
ATOM        9
            1   C1y C    28.8337  -15.4868
            2   C8y C    28.8400  -16.8753
            3   C1x C    29.5247  -14.2775
            4   O2x O    28.1362  -14.2775
            5   C8x C    27.6307  -17.5727
            6   C8x C    30.0621  -17.5727
            7   C8x C    27.6307  -18.9803
            8   C8x C    30.0621  -18.9803
            9   C8x C    28.8400  -19.6906
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     3   4 1
            10    8   9 1
///
ENTRY       C02084                      Compound
NAME        Tetrathionate;
            Tetrathionic acid
FORMULA     H2S4O6
MASS        225.8734
REACTION    R00029 R07177
PATHWAY     ko02020  Two-component system
ENZYME      1.8.2.2         1.8.5.2
DBLINKS     PubChem: 5169
            ChEBI: 15226 16853
ATOM        10
            1   O1d O    -0.1583   -3.1292
            2   S4a S     0.6667   -3.1292
            3   S3a S     1.4917   -3.1292
            4   S3a S     2.3167   -3.1292
            5   S4a S     3.1417   -3.1292
            6   O1d O     3.9667   -3.1292
            7   O1d O     0.6625   -2.3042
            8   O1d O     0.6625   -3.9542
            9   O1d O     3.1375   -2.3042
            10  O1d O     3.1375   -3.9542
BOND        9
            1     2   3 1
            2     5   6 1
            3     1   2 1
            4     2   7 2
            5     3   4 1
            6     2   8 2
            7     5   9 2
            8     4   5 1
            9     5  10 2
///
ENTRY       C02085                      Compound
NAME        Thioglucoside
FORMULA     C6H11O5SR
REACTION    R01237
ENZYME      3.2.1.147
DBLINKS     PubChem: 5170
ATOM        13
            1   C1y C    17.1109  -13.3862
            2   O2x O    18.3208  -12.6849
            3   C1y C    17.1109  -14.7891
            4   C1b C    15.9139  -12.6849
            5   C1y C    19.5434  -13.3862
            6   C1y C    18.3208  -15.4843
            7   O1a O    15.9139  -15.4843
            8   O1a O    14.8391  -13.5923
            9   C1y C    19.5434  -14.7891
            10  S2a S    20.7598  -12.6849
            11  O1a O    18.3208  -16.8871
            12  O1a O    20.7598  -15.4843
            13  R   R    21.9695  -13.3862
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1
///
ENTRY       C02086                      Compound
NAME        Thioglycolate;
            Mercaptoacetic acid;
            Mercaptoethanoic acid;
            Thioglycolic acid
FORMULA     C2H4O2S
MASS        91.9932
REACTION    R04003
ENZYME      4.5.1.5
DBLINKS     CAS: 68-11-1
            PubChem: 5171
            ChEBI: 30065
            PDB-CCD: MCR
            3DMET: B00387
            NIKKAJI: J4.856I
ATOM        5
            1   C6a C    19.0388  -14.4200
            2   C1b C    17.8232  -13.7190
            3   O6a O    19.0323  -15.8219
            4   O6a O    20.2477  -13.7190
            5   S1a S    16.6144  -14.4200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C02087                      Compound
NAME        Tos-Arg-CH2Cl
FORMULA     C13H21ClN4O2S
MASS        332.1074
ENZYME      3.4.21.4 (I)
DBLINKS     PubChem: 5172
            NIKKAJI: J2.735.484J
ATOM        21
            1   C8y C    15.4034  -14.0432
            2   S4a S    16.0583  -15.2109
            3   C8x C    14.0008  -14.0432
            4   C8x C    16.0954  -12.8693
            5   N1b N    16.8244  -16.5083
            6   O3c O    14.7238  -15.9770
            7   O3c O    17.3433  -14.4879
            8   C8x C    13.3830  -12.8259
            9   C8x C    15.5084  -11.7221
            10  C1c C    18.3856  -17.4884
            11  C8y C    14.0689  -11.6706
            12  C1b C    19.4730  -16.6977
            13  C1b C    18.4432  -18.8168
            14  C1a C    13.4078  -10.5029
            15  C1b C    19.4791  -15.3693
            16  X   Cl   19.5594  -19.4409
            17  C1b C    20.7333  -14.9307
            18  N1b N    20.9806  -13.6331
            19  C2c C    22.3027  -13.4232
            20  N1a N    22.7784  -12.2308
            21  N2a N    23.1676  -14.4919
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9    10   5 1 #Up
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    9  11 1
///
ENTRY       C02088                      Compound
NAME        Tos-Phe-CH2Cl;
            TPCK;
            N-Tosyl-L-phenylalanyl chloromethyl ketone
FORMULA     C17H18ClNO3S
MASS        351.0696
ENZYME      3.4.21.1 (I)
DBLINKS     CAS: 402-71-1
            PubChem: 5173
            ChEBI: 9642
            NIKKAJI: J59.695G
ATOM        23
            1   C1c C    26.0381  -16.3799
            2   N1b N    27.4452  -16.3682
            3   C1b C    25.3490  -17.5712
            4   C5a C    25.3373  -15.1654
            5   S4a S    28.1343  -15.1478
            6   C8y C    26.0614  -18.7799
            7   C1b C    26.0147  -13.9450
            8   O5a O    23.9300  -15.1771
            9   C8y C    29.5298  -15.1361
            10  O3c O    27.4278  -13.9450
            11  O3c O    28.9929  -16.3388
            12  C8x C    27.4629  -18.7682
            13  C8x C    25.3665  -20.0178
            14  X   Cl   25.3023  -12.7246
            15  C8x C    30.2364  -16.3391
            16  C8x C    30.2131  -13.9157
            17  C8x C    28.1693  -19.9770
            18  C8x C    26.0789  -21.2089
            19  C8x C    31.6320  -16.3274
            20  C8x C    31.6145  -13.9040
            21  C8x C    27.4862  -21.2031
            22  C8y C    32.3210  -15.1127
            23  C1a C    33.7167  -15.1011
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    5  11 2
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 2
            15    9  16 1
            16   12  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   19  22 2
            22   22  23 1
            23   18  21 2
            24   20  22 1
///
ENTRY       C02089                      Compound
NAME        O-Acyltropine
FORMULA     C9H14NO2R
REACTION    R08712
ENZYME      2.3.1.185
DBLINKS     PubChem: 5174
ATOM        13
            1   C1y C    17.6612  -13.1111
            2   N1y N    16.5221  -12.6351
            3   C1x C    19.4904  -13.1057
            4   C1x C    16.6558  -14.1166
            5   C1y C    17.6559  -14.2717
            6   C1a C    17.6773  -11.6458
            7   C1y C    20.3514  -14.8546
            8   C1x C    16.6558  -14.8600
            9   C1x C    19.3513  -14.2717
            10  O7a O    20.3407  -16.2612
            11  C7a C    19.3246  -16.8281
            12  O6a O    18.3244  -16.2398
            13  R   R    19.3139  -17.9941
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1 #Down
            10   10  11 1
            11   11  12 2
            12   11  13 1
            13    5   8 1
            14    7   9 1
///
ENTRY       C02090                      Compound
NAME        Trypanothione;
            N1,N8-Bis(gamma-L-glutamyl-L-cysteinyl-glycyl)spermidine;
            N1,N8-Bis(glutathionyl)spermidine;
            Reduced trypanothione
FORMULA     C27H49N9O10S2
MASS        723.3044
REACTION    R03821 R03822 R08350 R08358 R08361 R08362 R08364
PATHWAY     ko00480  Glutathione metabolism
            ko01100  Metabolic pathways
ENZYME      1.8.1.12        1.11.1.15       1.17.4.1        3.5.1.-
            6.3.1.9
DBLINKS     PubChem: 5175
            ChEBI: 17842
            PDB-CCD: GCG
            NIKKAJI: J634.980C
ATOM        48
            1   C1c C    28.7219  -18.1880
            2   N1b N    27.5064  -18.8864
            3   C5a C    28.7219  -16.7851
            4   C1b C    29.9362  -18.8864
            5   C5a C    26.2978  -18.1880
            6   N1b N    29.9362  -16.0867
            7   O5a O    27.5064  -16.0867
            8   S1a S    31.1461  -18.1880
            9   C1b C    25.0821  -18.8864
            10  O5a O    26.2978  -16.7851
            11  C1b C    31.1461  -16.7851
            12  S1a S    31.1461  -20.9817
            13  C1b C    23.8736  -18.1880
            14  C5a C    32.3604  -16.0867
            15  C1b C    29.9362  -20.2834
            16  C1c C    22.6579  -18.8864
            17  N1b N    33.5704  -16.7851
            18  O5a O    32.3604  -14.6838
            19  C1c C    28.7219  -20.9817
            20  C6a C    21.4434  -18.1880
            21  N1a N    22.6579  -20.2834
            22  C1b C    34.7847  -16.0867
            23  N1b N    27.5064  -20.2834
            24  C5a C    28.7219  -22.3846
            25  O6a O    20.2408  -18.8864
            26  O6a O    21.4434  -16.7851
            27  C1b C    36.0002  -16.7851
            28  C5a C    26.2978  -20.9817
            29  N1b N    29.9362  -23.0830
            30  O5a O    27.5064  -23.0830
            31  C1b C    36.0002  -18.1880
            32  C1b C    26.2978  -22.3846
            33  O5a O    25.0821  -20.2834
            34  C1b C    31.1461  -22.3846
            35  C1b C    37.2030  -18.8864
            36  C1b C    25.0821  -23.0830
            37  C5a C    32.3604  -23.0830
            38  N1b N    37.2030  -20.2834
            39  C1c C    25.0821  -24.4917
            40  N1b N    33.5704  -22.3846
            41  O5a O    32.3604  -24.4917
            42  C1b C    36.0002  -20.9817
            43  C6a C    23.8736  -25.1902
            44  N1a N    26.2978  -25.1902
            45  C1b C    34.7847  -23.0830
            46  C1b C    36.0002  -22.3846
            47  O6a O    22.6579  -24.4917
            48  O6a O    23.8736  -26.5872
BOND        47
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  13 1
            12   11  14 1
            13   12  15 1
            14   13  16 1
            15   14  17 1
            16   14  18 2
            17   15  19 1
            18   16  20 1
            19   16  21 1 #Down
            20   17  22 1
            21   19  23 1 #Up
            22   19  24 1
            23   20  25 1
            24   20  26 2
            25   22  27 1
            26   23  28 1
            27   24  29 1
            28   24  30 2
            29   27  31 1
            30   28  32 1
            31   28  33 2
            32   29  34 1
            33   31  35 1
            34   32  36 1
            35   34  37 1
            36   35  38 1
            37   36  39 1
            38   37  40 1
            39   37  41 2
            40   38  42 1
            41   39  43 1
            42   39  44 1 #Down
            43   40  45 1
            44   42  46 1
            45   43  47 1
            46   43  48 2
            47   45  46 1
///
ENTRY       C02091                      Compound
NAME        Ureidoglycine
FORMULA     C3H7N3O3
MASS        133.0487
REACTION    R02423 R05554
PATHWAY     ko00230  Purine metabolism
ENZYME      3.5.3.9
DBLINKS     PubChem: 5176
            ChEBI: 16282
            KNApSAcK: C00007467
            3DMET: B00388
            NIKKAJI: J2.735.485H
ATOM        9
            1   C1c C    -0.5621   -0.3241
            2   N1b N     0.1586   -0.7379
            3   C6a C    -0.5621    0.5069
            4   N1a N    -1.2759   -0.7379
            5   C5a C     0.8793   -0.3241
            6   O6a O     0.1586    0.9241
            7   O6a O    -1.2759    0.9241
            8   N1a N     1.5966   -0.7379
            9   O5a O     0.8793    0.5069
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C02092                      Compound
NAME        Xaa-ornithine
FORMULA     C7H14N3O3R
DBLINKS     PubChem: 5177
ATOM        14
            1   C1c C    19.5301  -13.4939
            2   N1b N    19.5736  -14.8958
            3   C1b C    18.4135  -12.7371
            4   C6a C    20.7893  -13.0474
            5   C5a C    18.2647  -15.7706
            6   C1b C    17.1418  -13.1900
            7   O6a O    21.8935  -13.8227
            8   O6a O    20.7893  -11.7073
            9   C1c C    18.2832  -17.1105
            10  O5a O    17.1481  -14.7843
            11  C1b C    16.2920  -12.1540
            12  N1a N    19.5736  -17.9170
            13  R   R    17.0302  -17.8858
            14  N1a N    14.9769  -12.3773
BOND        13
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1 #Up
            12    9  13 1
            13   11  14 1
///
ENTRY       C02094                      Compound
NAME        beta-Carotene
FORMULA     C40H56
MASS        536.4382
REMARK      Same as: D03101
REACTION    R00032 R03823 R03824 R05345 R07558 R07560 R07857 R08988
PATHWAY     ko00830  Retinol metabolism
            ko00906  Carotenoid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-       1.14.99.36
DBLINKS     CAS: 7235-40-7
            PubChem: 5178
            ChEBI: 17579
            LipidBank: VCA0001
            KNApSAcK: C00000919
            PDB-CCD: BCR
            3DMET: B00389
            NIKKAJI: J3.095C
ATOM        40
            1   C2y C     6.9199  -15.1533
            2   C1z C     6.9199  -16.5613
            3   C2y C     5.6996  -14.4493
            4   C2b C     8.1323  -14.4493
            5   C1x C     5.6996  -17.2808
            6   C1a C     6.9199  -17.9613
            7   C1a C     8.1167  -15.8572
            8   C1x C     4.4874  -15.1533
            9   C1a C     5.6919  -13.0570
            10  C2b C     9.3445  -15.1454
            11  C1x C     4.4874  -16.5613
            12  C2c C    10.5492  -14.4415
            13  C2b C    11.7616  -15.1377
            14  C1a C    10.5492  -13.0493
            15  C2b C    12.9661  -14.4336
            16  C2b C    14.1785  -15.1298
            17  C2c C    15.3909  -14.4336
            18  C2b C    16.5954  -15.1220
            19  C1a C    15.3830  -13.0336
            20  C2b C    17.8078  -14.4259
            21  C2b C    19.0202  -15.1220
            22  C2b C    20.2246  -14.4180
            23  C2c C    21.4370  -15.1141
            24  C2b C    22.6415  -14.4102
            25  C1a C    21.4448  -16.5064
            26  C2b C    23.8539  -15.1064
            27  C2b C    25.0663  -14.4023
            28  C2c C    26.2787  -15.0985
            29  C2b C    27.4832  -14.3946
            30  C1a C    26.2787  -16.4987
            31  C2b C    28.6956  -15.0907
            32  C2y C    29.9001  -14.3867
            33  C1z C    29.9001  -12.9710
            34  C2y C    31.1125  -15.0985
            35  C1x C    31.1125  -12.2749
            36  C1a C    29.9001  -11.5710
            37  C1a C    28.6877  -13.6592
            38  C1x C    32.3326  -14.3867
            39  C1a C    31.1048  -16.4907
            40  C1x C    32.3326  -12.9710
BOND        41
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
            30   29  31 2
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 1
            39   35  40 1
            40    8  11 1
            41   38  40 1
///
ENTRY       C02095                      Compound
NAME        beta-D-Fucose
FORMULA     C6H12O5
MASS        164.0685
DBLINKS     PubChem: 5179
            ChEBI: 27442
            PDB-CCD: FCB
            NIKKAJI: J625.826C
ATOM        11
            1   C1y C    18.4037  -15.4939
            2   C1y C    17.1890  -14.7933
            3   C1y C    19.6245  -14.7933
            4   O1a O    18.4037  -16.8884
            5   C1y C    17.1890  -13.3990
            6   O1a O    15.9937  -15.4939
            7   C1y C    19.6245  -13.3990
            8   O1a O    20.8326  -15.4939
            9   O2x O    18.4037  -12.6985
            10  C1a C    15.9808  -12.6985
            11  O1a O    20.8584  -12.6985
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    7   9 1
///
ENTRY       C02096                      Compound
NAME        beta-D-Xylose
FORMULA     C5H10O5
MASS        150.0528
DBLINKS     PubChem: 5180
            ChEBI: 28161
            PDB-CCD: XYP
            NIKKAJI: J292.884A
ATOM        10
            1   C1y C    18.4458  -15.4736
            2   C1y C    19.6608  -14.7665
            3   C1y C    17.2306  -14.7665
            4   O1a O    18.4458  -16.8687
            5   C1y C    19.6608  -13.3714
            6   O1a O    20.8758  -15.4736
            7   C1x C    17.2306  -13.3714
            8   O1a O    16.0350  -15.4736
            9   O2x O    18.4458  -12.6706
            10  O1a O    20.8758  -12.6706
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7   9 1
///
ENTRY       C02097                      Compound
NAME        dTDP-galactose;
            dTDP-D-galactose
FORMULA     C16H26N2O16P2
MASS        564.0758
REACTION    R02329 R02984 R03826 R07150
ENZYME      1.1.1.186       2.7.7.32        5.1.3.2
DBLINKS     PubChem: 5181
            ChEBI: 14086 15848
            3DMET: B01531
            NIKKAJI: J2.577.782D
ATOM        36
            1   C1y C     3.2379   -0.0207
            2   N4y N     3.6310    1.0931
            3   O2x O     2.6241    0.4138
            4   C1x C     3.0035   -0.7414
            5   C8y C     2.9828    1.4759
            6   C8x C     4.2897    1.4759
            7   C1y C     2.0241   -0.0207
            8   C1y C     2.2517   -0.7414
            9   N4x N     2.9828    2.2345
            10  O5x O     2.3310    1.1035
            11  C8y C     4.2897    2.2345
            12  C1b C     1.3103    0.2138
            13  O1a O     1.8069   -1.3448
            14  C8y C     3.6345    2.6103
            15  C1a C     4.9379    2.6103
            16  O2b O     0.7517   -0.2862
            17  O5x O     3.6310    3.3586
            18  P1b P     0.0000   -0.2862
            19  O2c O    -0.7483   -0.2862
            20  O1c O     0.0000    0.4655
            21  O1c O     0.0000   -1.0345
            22  P1b P    -1.5000   -0.2862
            23  O2b O    -2.2483   -0.2862
            24  O1c O    -1.5000    0.4655
            25  O1c O    -1.5000   -1.0345
            26  C1y C    -2.9000   -0.6621
            27  O2x O    -3.5552   -0.2862
            28  C1y C    -2.9000   -1.4103
            29  C1y C    -4.2034   -0.6621
            30  C1y C    -3.5552   -1.7862
            31  O1a O    -2.2483   -1.7862
            32  C1y C    -4.2034   -1.4103
            33  C1b C    -4.8448   -0.2862
            34  O1a O    -3.5552   -2.5379
            35  O1a O    -4.8448   -1.7862
            36  O1a O    -5.4207   -0.7724
BOND        38
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Up
            35   33  36 1
            36    7   8 1
            37   11  14 1
            38   30  32 1
///
ENTRY       C02099                      Compound
NAME        (2S)-Flavanone
FORMULA     C15H12O2
MASS        224.0837
COMMENT     generic compound in reaction hierarchy
REACTION    R03827
ENZYME      1.1.1.234
DBLINKS     PubChem: 5182
            ChEBI: 15606
ATOM        17
            1   C8y C    14.5935  -15.5987
            2   C8y C    14.5935  -14.7734
            3   C5x C    15.3105  -16.0148
            4   C8x C    13.8766  -16.0044
            5   O2x O    15.3139  -14.3573
            6   C8x C    13.8766  -14.3497
            7   C1x C    16.0516  -15.6719
            8   O5x O    15.3029  -16.8332
            9   C8x C    13.1699  -15.5987
            10  C1y C    16.0378  -14.7699
            11  C8x C    13.1699  -14.7734
            12  C8y C    16.7402  -14.3642
            13  C8x C    16.7436  -13.5458
            14  C8x C    17.4434  -14.7699
            15  C8x C    17.4503  -13.1366
            16  C8x C    18.1534  -14.3677
            17  C8x C    18.1569  -13.5492
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11   10  12 1 #Down
            12   12  13 1
            13   12  14 2
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17    7  10 1
            18    9  11 1
            19   16  17 2
///
ENTRY       C02100                      Compound
NAME        (5')ppPur-mRNA
FORMULA     C10H19O16P3R2(C5H8O6PR)n
REACTION    R03828
ENZYME      2.7.7.50
DBLINKS     PubChem: 5183
ATOM        44
            1   C1y C    24.8306  -21.0060
            2   C1y C    24.4327  -19.7728
            3   C1y C    26.1590  -21.0060
            4   O2b O    23.9171  -22.6930
            5   O2x O    25.4752  -19.0107
            6   C1b C    23.7995  -18.4558
            7   C1y C    26.5290  -19.7897
            8   O1a O    26.9268  -22.0484
            9   P1b P    23.9171  -23.9988
            10  O2b O    22.4992  -18.4558
            11  R   R    27.7844  -19.3974
            12  O2b O    26.5008  -24.0100
            13  O1c O    23.9171  -25.2881
            14  O1c O    22.6168  -23.9988
            15  P1b P    20.3468  -18.4558
            16  C1b C    27.9581  -24.0100
            17  O2b O    20.3468  -17.1612
            18  O1c O    20.3468  -19.7561
            19  O1c O    19.0465  -18.4558
            20  C1y C    28.8493  -25.3103
            21  C1y C    20.3468  -15.8664
            22  C1y C    29.2584  -26.5435
            23  O2x O    29.8917  -24.5537
            24  C1y C    19.9434  -14.6277
            25  C1y C    21.6753  -15.8664
            26  C1y C    30.5812  -26.5435
            27  O1a O    28.3673  -27.9446
            28  C1y C    30.9566  -25.3272
            29  O2x O    20.9915  -13.8711
            30  C1b C    19.3268  -13.3835
            31  C1y C    22.0452  -14.6446
            32  O1a O    22.4431  -16.9089
            33  O1a O    31.3545  -27.5858
            34  R   R    32.2009  -24.9293
            35  O2b O    18.0322  -13.3835
            36  R   R    23.2949  -14.2578
            37  P1b P    16.6322  -13.3835
            38  O1c O    16.6322  -11.9835
            39  O1c O    16.6322  -14.7835
            40  O2c O    15.2322  -13.3835
            41  P1b P    13.8322  -13.3835
            42  O1c O    12.4322  -13.3835
            43  O1c O    13.8322  -11.9835
            44  O1c O    13.8322  -14.7835
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
            39   35  37 1
            40   37  38 2
            41   37  39 1
            42   37  40 1
            43   40  41 1
            44   41  42 1
            45   41  43 2
            46   41  44 1
BRACKET     1    21.7700  -19.1100   21.7700  -17.7100
            1    24.9900  -23.5200   24.9900  -24.9900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C02101                      Compound
NAME        Glucomannan longer by one mannose unit
FORMULA     C6H12O6(C24H40O20)n
REACTION    R03829
ENZYME      2.4.1.32
DBLINKS     PubChem: 5184
ATOM        56
            1   C1y C    17.9036  -20.1358
            2   C1y C    17.2030  -21.3478
            3   C1y C    17.9023  -22.5606
            4   C1y C    19.3023  -22.5614
            5   C1y C    20.0030  -21.3493
            6   O2x O    19.3036  -20.1365
            7   C1b C    17.2043  -18.9229
            8   O1a O    17.2016  -23.7727
            9   O1a O    20.0016  -23.7742
            10  O2a O    21.4030  -21.3501
            11  O2a O    13.8430  -21.4170
            12  O1a O    15.8043  -18.9222
            13  C1y C    22.8029  -21.3509
            14  C1y C    23.4936  -22.5489
            15  C1y C    24.8936  -22.5498
            16  C1y C    25.5944  -21.3378
            17  O2x O    24.9037  -20.1398
            18  C1y C    23.5037  -20.1389
            19  O1a O    22.7930  -23.7610
            20  O1a O    25.5930  -23.7626
            21  C1b C    22.8044  -18.9261
            22  O2a O    26.9944  -21.3386
            23  O1a O    21.4044  -18.9253
            24  C1y C    28.3944  -21.3394
            25  C1y C    29.0848  -22.5372
            26  C1y C    30.4848  -22.5383
            27  C1y C    31.1857  -21.3263
            28  O2x O    30.4953  -20.1285
            29  C1y C    29.0953  -20.1274
            30  C1b C    28.3959  -18.9146
            31  O1a O    28.3842  -23.7493
            32  O1a O    31.1842  -23.7511
            33  O2a O    32.5857  -21.3271
            34  O1a O    26.9959  -18.9139
            35  C1y C    33.9857  -21.3279
            36  C1y C    34.6759  -22.5256
            37  C1y C    36.0759  -22.5267
            38  C1y C    36.7769  -21.3148
            39  O2x O    36.0867  -20.1171
            40  C1y C    34.6867  -20.1160
            41  C1b C    33.9874  -18.9032
            42  O1a O    33.9752  -23.7376
            43  O1a O    38.1769  -21.3156
            44  O1a O    32.5874  -18.9024
            45  O1a O    36.7752  -23.7395
            46  C1y C    12.4430  -21.4170
            47  O2x O    11.7487  -20.2142
            48  C1y C    10.3487  -20.2141
            49  C1y C     9.6486  -21.4265
            50  C1y C    10.3429  -22.6293
            51  C1y C    11.7429  -22.6294
            52  O1a O    12.4429  -23.8418
            53  O1a O     9.6429  -23.8417
            54  C1b C     9.6487  -19.0016
            55  O1a O     8.2486  -21.4265
            56  O1a O     8.2487  -19.0016
BOND        60
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     3   8 1 #Up
            9     4   9 1 #Up
            10    5  10 1 #Up
            11    2  11 1 #Down
            12    7  12 1
            13   13  10 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   14  19 1 #Up
            21   15  20 1 #Down
            22   18  21 1 #Up
            23   16  22 1 #Up
            24   21  23 1
            25   24  22 1 #Down
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  29 1
            32   29  30 1 #Up
            33   25  31 1 #Up
            34   26  32 1 #Up
            35   27  33 1 #Up
            36   30  34 1
            37   33  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   35  40 1
            44   40  41 1 #Up
            45   36  42 1 #Up
            46   38  43 1 #Up
            47   41  44 1
            48   37  45 1 #Up
            49   46  11 1 #Up
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   46  51 1
            56   51  52 1 #Up
            57   50  53 1 #Up
            58   48  54 1 #Up
            59   49  55 1 #Down
            60   54  56 1
BRACKET     1    15.6800  -22.4000   15.6800  -20.3700
            1    38.8500  -20.3000   38.8500  -22.3300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  12  13  14  15  16  17
            1   18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33
            1   34  35  36  37  38  39  40  41  42  43  44  45
  REPEAT    1
///
ENTRY       C02103                      Compound
NAME        (S)-2-Haloacid
FORMULA     C2H2O2XR
REACTION    R03830 R07309
ENZYME      3.8.1.2         3.8.1.10        3.8.1.11
DBLINKS     PubChem: 5185
ATOM        6
            1   C6a C    19.0146  -15.1174
            2   C1c C    17.8054  -14.4226
            3   O6a O    19.0146  -16.5197
            4   O6a O    20.2306  -14.4226
            5   X   X    17.8054  -13.0203
            6   R   R    16.5894  -15.1174
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Down
            5     2   6 1
///
ENTRY       C02104                      Compound
NAME        (S)-Mevalonate;
            (S)-Mevalonic acid;
            (S)-3,5-Dihydroxy-3-methylvaleric acid
FORMULA     C6H12O4
MASS        148.0736
DBLINKS     CAS: 32451-23-3
            PubChem: 5186
            ChEBI: 18790 28880
            KNApSAcK: C00001195
            NIKKAJI: J5.859I
ATOM        10
            1   C1b C    16.9267  -14.9298
            2   C1d C    17.8856  -13.9584
            3   C6a C    16.9205  -16.2898
            4   C1b C    18.8444  -14.9173
            5   C1a C    18.8444  -12.9934
            6   O1a O    16.7575  -12.6862
            7   O6a O    15.7361  -16.9666
            8   O6a O    18.1749  -17.0430
            9   C1b C    20.1604  -14.5664
            10  O1a O    21.1256  -15.5314
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     9  10 1
///
ENTRY       C02105                      Compound
NAME        (S)-Reticuline;
            (+)-Reticuline
FORMULA     C19H23NO4
MASS        329.1627
REMARK
REACTION    R03831 R03832 R03833 R05211 R08460 R08787 R08790
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.21.-       1.21.3.3        2.1.1.115       2.1.1.116
            2.1.1.-
DBLINKS     CAS: 485-19-8
            PubChem: 5187
            ChEBI: 16718
            KNApSAcK: C00001910
            PDB-CCD: REN
            3DMET: B01532
            NIKKAJI: J12.961E
ATOM        24
            1   C8y C    29.4175  -19.0344
            2   C1y C    30.6512  -18.3421
            3   C8y C    29.3825  -20.4367
            4   C8x C    28.2072  -18.3071
            5   C1b C    30.6686  -16.9513
            6   N1y N    31.8614  -19.0694
            7   C8x C    28.1491  -21.1293
            8   C1x C    30.6046  -21.1642
            9   C8y C    26.9852  -18.9878
            10  C1x C    31.8440  -20.4950
            11  C1a C    33.0776  -18.3885
            12  C8y C    27.0321  -20.3903
            13  O1a O    25.7982  -18.2663
            14  O2a O    25.7400  -21.0594
            15  C1a C    24.5531  -20.3379
            16  C8y C    31.8879  -16.2675
            17  C8x C    33.1024  -16.9895
            18  C8x C    34.3937  -16.3051
            19  C8y C    34.3416  -14.9052
            20  C8y C    33.1270  -14.1831
            21  C8x C    31.9058  -14.8676
            22  O2a O    35.5640  -14.1790
            23  O1a O    33.1442  -12.8104
            24  C1a C    36.7951  -14.8693
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   12  14 1
            14   14  15 1
            15    8  10 1
            16    9  12 1
            17    5  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   16  21 1
            24   19  22 1
            25   20  23 1
            26   22  24 1
///
ENTRY       C02106                      Compound
NAME        (S)-Scoulerine;
            (13aS)-5,8,13,13a-Tetrahydro-3,10-dimethoxy-6H-
            dibenzo[a,g]quinolizine-2,9-diol
FORMULA     C19H21NO4
MASS        327.1471
REMARK
REACTION    R03831 R03834 R03835
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.21.2       1.21.3.3        2.1.1.117
DBLINKS     CAS: 6451-73-6
            PubChem: 5188
            ChEBI: 17129
            KNApSAcK: C00026092
            PDB-CCD: SLX
            3DMET: B01533
            NIKKAJI: J92.838K
ATOM        24
            1   C1y C    28.8572  -17.6522
            2   C8y C    27.6423  -18.3472
            3   N1y N    30.0781  -18.3355
            4   C1x C    28.8455  -16.2562
            5   C8y C    27.6481  -19.7491
            6   C8x C    26.4390  -17.6462
            7   C1x C    31.2813  -17.6288
            8   C1x C    30.0838  -19.7433
            9   C8y C    30.0547  -15.5435
            10  C1x C    28.8689  -20.4500
            11  C8x C    26.4390  -20.4560
            12  C8y C    25.2181  -18.3472
            13  C8y C    31.2696  -16.2328
            14  C8x C    30.0430  -14.1474
            15  C8y C    25.2181  -19.7491
            16  O1a O    24.0090  -17.6462
            17  C8y C    32.4729  -15.5202
            18  C8x C    31.2404  -13.4464
            19  O2a O    24.0090  -20.4560
            20  C8y C    32.4553  -14.1240
            21  O1a O    33.6878  -16.2094
            22  C1a C    22.7882  -19.7550
            23  O2a O    33.6587  -13.4173
            24  C1a C    34.8853  -14.1006
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 2
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24    8  10 1
            25    9  13 2
            26   12  15 2
            27   18  20 1
///
ENTRY       C02107                      Compound
NAME        (S,S)-Tartaric acid;
            (S,S)-Tartrate;
            D-Tartrate;
            D-Tartaric acid;
            (2S,3S)-Tartaric acid;
            (-)-Tartaric acid
FORMULA     C4H6O6
MASS        150.0164
REACTION    R00340
ENZYME      4.2.1.81
DBLINKS     CAS: 147-71-7
            PubChem: 5189
            ChEBI: 15672
            NIKKAJI: J9.264I
ATOM        10
            1   C1c C     4.7039  -12.3069
            2   C1c C     5.4211  -11.8931
            3   C6a C     3.9859  -11.8931
            4   O1a O     4.7039  -13.1352
            5   C6a C     6.1391  -12.3069
            6   O1a O     5.4211  -11.0648
            7   O6a O     3.2680  -12.3069
            8   O6a O     3.9859  -11.0648
            9   O6a O     6.8570  -11.8931
            10  O6a O     6.1391  -13.1352
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
///
ENTRY       C02108                      Compound
NAME        1,2-Campholide
FORMULA     C10H16O2
MASS        168.115
REMARK
DBLINKS     PubChem: 5190
            ChEBI: 488
            KNApSAcK: C00000834
            NIKKAJI: J1.370.200D
ATOM        12
            1   C1z C    14.1463   -5.3272
            2   C1z C    14.5756   -4.6857
            3   C7x C    13.1629   -6.1815
            4   C1x C    15.0862   -5.4898
            5   C1a C    13.9030   -4.7360
            6   C1y C    14.5756   -6.0508
            7   C1a C    14.3047   -4.1170
            8   C1a C    15.0318   -4.3879
            9   C1x C    13.7672   -6.6427
            10  C1x C    15.5424   -6.3216
            11  O7x O    13.5625   -5.5375
            12  O6a O    12.4227   -6.3102
BOND        13
            1     1   4 1
            2     1   5 1
            3     2   6 1
            4     2   7 1
            5     2   8 1
            6     3   9 1
            7     4  10 1
            8     6   9 1
            9     6  10 1
            10    1  11 1
            11    3  11 1
            12    1   2 1
            13    3  12 2
///
ENTRY       C02109                      Compound
NAME        1-N-Hydromicin
DBLINKS     PubChem: 5191
///
ENTRY       C02110                      Compound
NAME        11-cis-Retinal;
            11-cis-Vitamin A aldehyde;
            11-cis-Retinene
FORMULA     C20H28O
MASS        284.214
REMARK
REACTION    R02126 R02904 R03048 R03836 R08380
PATHWAY     ko00830  Retinol metabolism
            ko01100  Metabolic pathways
            ko04744  Phototransduction
ENZYME      1.1.1.-         5.2.1.3
DBLINKS     PubChem: 5192
            ChEBI: 16066
            LipidBank: VVA0015
            3DMET: B00390
            NIKKAJI: J439.005I
ATOM        21
            1   C2y C    15.3864  -13.7519
            2   C1z C    14.1582  -13.0575
            3   C2y C    15.3864  -15.1666
            4   C2b C    16.5954  -13.0509
            5   C1x C    12.9492  -13.7519
            6   C1a C    12.9363  -12.3565
            7   C1a C    15.3541  -12.3501
            8   C1x C    14.1582  -15.8805
            9   C1a C    16.5954  -15.8676
            10  C2b C    17.8042  -13.7456
            11  C1x C    12.9492  -15.1666
            12  C2c C    19.0132  -13.0446
            13  C2b C    20.2285  -13.7391
            14  C1a C    19.0518  -11.6814
            15  C2b C    21.4375  -13.0382
            16  C2b C    22.6529  -13.7327
            17  C2c C    22.6529  -15.1346
            18  C2b C    21.4440  -15.8356
            19  C1a C    23.8684  -15.8290
            20  C4a C    21.4504  -17.2309
            21  O4a O    20.2414  -17.9382
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21    8  11 1
///
ENTRY       C02111                      Compound
NAME        2,4-Dioxo acid
FORMULA     C4H2O4(R1)(R2)
DBLINKS     PubChem: 5193
ATOM        10
            1   C5a C    22.7225  -15.8250
            2   C1c C    21.5175  -16.5210
            3   C6a C    23.9392  -16.5210
            4   O5a O    22.7225  -14.4211
            5   C5a C    20.3066  -15.8250
            6   Z   R#   21.5175  -17.9189
            7   O6a O    23.9334  -17.9189
            8   O6a O    25.1500  -15.8190
            9   O5a O    20.3066  -14.4211
            10  Z   R#   18.9441  -16.6610
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 2
            9     5  10 1
///
ENTRY       C02112                      Compound
NAME        2-Acylglycerol;
            2-Glyceride;
            2-Monoacylglycerol
FORMULA     C4H7O4R
REMARK
REACTION    R01352 R01368 R02688 R02758 R03838
PATHWAY     ko04745  Phototransduction - fly
ENZYME      2.3.1.22        2.7.1.94        3.1.1.3         3.1.1.23
DBLINKS     PubChem: 5194
            ChEBI: 17389
ATOM        9
            1   C1c C    26.8706  -15.8379
            2   O7a O    25.4201  -15.8321
            3   C1b C    26.8646  -14.3757
            4   C1b C    26.8646  -17.2941
            5   C7a C    24.3848  -15.8379
            6   O1a O    28.3209  -14.3757
            7   O1a O    28.3209  -17.2941
            8   O6a O    24.3908  -14.4225
            9   R   R    22.9169  -15.8379
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
///
ENTRY       C02115                      Compound
NAME        2-Methylserine
FORMULA     C4H9NO3
MASS        119.0582
REACTION    R01225
ENZYME      2.1.2.7
DBLINKS     CAS: 5424-29-3
            PubChem: 5195
            ChEBI: 17799
            NIKKAJI: J220.018J J35.792H
ATOM        8
            1   C1d C    18.4294  -15.1446
            2   C6a C    19.6361  -14.4523
            3   C1b C    17.2353  -14.4523
            4   C1a C    18.1562  -13.6520
            5   N1a N    18.4294  -16.5291
            6   O6a O    20.8300  -15.1446
            7   O6a O    19.6361  -13.0805
            8   O1a O    16.0477  -15.1446
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
///
ENTRY       C02116                      Compound
NAME        2-Nitropropane
FORMULA     C3H7NO2
MASS        89.0477
DBLINKS     CAS: 79-46-9
            PubChem: 5196
            ChEBI: 16037
            PDB-CCD: NIS
            NIKKAJI: J3.845H
ATOM        6
            1   C1c C    18.3162  -15.5343
            2   N2b N    18.3162  -14.2466 #+
            3   C1a C    17.1946  -16.1812
            4   C1a C    19.4320  -16.1812
            5   O3a O    17.0463  -13.3054
            6   O3a O    19.7346  -13.3113 #-
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
///
ENTRY       C02117                      Compound
NAME        2-Oxophytanate;
            2-Oxophytanic acid
FORMULA     C20H38O3
MASS        326.2821
REMARK
REACTION    R07151
ENZYME      1.1.3.27
DBLINKS     PubChem: 5197
            ChEBI: 18168
            NIKKAJI: J2.735.521H
ATOM        23
            1   C1c C    24.5078  -14.5212
            2   C5a C    25.7289  -15.2060
            3   C1b C    23.2932  -15.2189
            4   C1a C    24.5078  -13.1828
            5   C6a C    26.9113  -14.4502
            6   O5a O    25.7796  -16.4917
            7   C1b C    22.0785  -14.5212
            8   O6a O    28.1582  -15.0962
            9   O6a O    26.8671  -13.0794
            10  C1b C    20.8575  -15.2189
            11  C1c C    19.6431  -14.5212
            12  C1b C    18.4284  -15.2189
            13  C1a C    19.6431  -13.1828
            14  C1b C    17.2074  -14.5212
            15  C1b C    15.9928  -15.2189
            16  C1c C    14.7781  -14.5212
            17  C1b C    13.5571  -15.2189
            18  C1a C    14.7781  -13.1828
            19  C1b C    12.3424  -14.5212
            20  C1b C    11.1278  -15.2189
            21  C1c C     9.9068  -14.5212
            22  C1a C     8.6921  -15.2189
            23  C1a C     9.9068  -13.1828
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
///
ENTRY       C02118                      Compound
NAME        3,5-Dioxo acid
FORMULA     C5H3O4R3
DBLINKS     PubChem: 5198
ATOM        12
            1   C5a C     0.0241   -0.1414
            2   C1c C     0.7138    0.2586
            3   C1c C    -0.6655    0.2586
            4   O5a O     0.0241   -0.9414
            5   C6a C     1.4103   -0.1414
            6   R   R     0.7138    1.0552
            7   C5a C    -1.3586   -0.1414
            8   R   R    -0.6655    1.0552
            9   O6a O     1.4069   -0.9414
            10  O6a O     2.1000    0.2621
            11  O5a O    -1.3586   -0.9414
            12  R   R    -2.3517    0.3552
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 2
            11    7  12 1
///
ENTRY       C02119                      Compound
NAME        3-Acylpyruvate
FORMULA     C4H3O4R
REACTION    R00543
ENZYME      3.7.1.5
DBLINKS     PubChem: 5199
ATOM        9
            1   C5a C    19.0205  -14.4055
            2   C1b C    17.8110  -15.1068
            3   C6a C    20.2298  -15.1068
            4   O5a O    19.0205  -13.0731
            5   C5a C    16.5951  -14.4055
            6   O6a O    20.2298  -16.5029
            7   O6a O    21.4393  -14.3992
            8   O5a O    16.5951  -13.0731
            9   R   R    15.3856  -15.1068
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2
            8     5   9 1
///
ENTRY       C02122                      Compound
NAME        3-Oxohexanoic acid;
            3-Oxohexanoate
FORMULA     C6H10O3
MASS        130.063
REMARK
DBLINKS     PubChem: 5201
            ChEBI: 28422 37030
            LipidBank: DFA0392
            3DMET: B01534
            NIKKAJI: J206.094I
ATOM        9
            1   C1b C    19.6353  -15.8210
            2   C5a C    18.4200  -15.1200
            3   C6a C    20.8443  -15.1200
            4   C1b C    17.2109  -15.8210
            5   O5a O    18.4200  -13.7181
            6   O6a O    22.0534  -15.8210
            7   O6a O    20.8443  -13.7181
            8   C1b C    15.9956  -15.1200
            9   C1a C    14.7866  -15.8210
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     8   9 1
///
ENTRY       C02123                      Compound
NAME        3-Propylmalate
FORMULA     C7H12O5
MASS        176.0685
REACTION    R03040
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
ENZYME      2.3.3.12
DBLINKS     PubChem: 5202
            ChEBI: 30850
            3DMET: B04839
            NIKKAJI: J2.735.522F
ATOM        12
            1   C1c C    19.0627  -14.0361
            2   C1c C    17.8519  -13.3341
            3   C1b C    19.0627  -15.4337
            4   C6a C    20.2734  -13.3341
            5   C6a C    16.6348  -14.0361
            6   O1a O    17.8519  -11.9367
            7   C1b C    20.2734  -16.1356
            8   O6a O    21.4842  -14.0361
            9   O6a O    20.2734  -11.9367
            10  O6a O    15.4240  -13.3277
            11  O6a O    16.6411  -15.4337
            12  C1a C    20.2734  -17.5397
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
///
ENTRY       C02124                      Compound
NAME        4-Chlorophenol;
            p-Chlorophenol;
            Parachlorophenol
FORMULA     C6H5ClO
MASS        128.0029
REMARK      Same as: D00149
REACTION    R05441 R05493
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.13.20      1.14.-.-
DBLINKS     CAS: 106-48-9
            PubChem: 5203
            ChEBI: 28078
            3DMET: B00391
            NIKKAJI: J3.611K
ATOM        8
            1   C8y C    25.0600  -18.6895
            2   C8x C    23.8515  -19.3801
            3   C8x C    26.2750  -19.3801
            4   O1a O    25.0537  -17.2956
            5   C8x C    23.8515  -20.7871
            6   C8x C    26.2750  -20.7871
            7   C8y C    25.0600  -21.5033
            8   X   Cl   25.0537  -22.8907
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     7   8 1
            8     6   7 1
///
ENTRY       C02125                      Compound
NAME        4-Nitroanilide
FORMULA     C7H5N2O3R
DBLINKS     PubChem: 5204
ATOM        13
            1   C8y C    18.1546  -13.8998
            2   C8x C    17.0009  -14.5689
            3   C8x C    19.3270  -14.5689
            4   N1b N    18.1486  -12.5619
            5   C8x C    17.0009  -15.9128
            6   C8x C    19.3270  -15.9128
            7   C5a C    19.3085  -11.8928
            8   C8y C    18.1546  -16.6002
            9   O5a O    19.3331  -10.6838
            10  R   R    20.4624  -12.5556
            11  N2b N    18.1486  -17.9321 #+
            12  O3a O    19.4865  -18.9866
            13  O3a O    16.8133  -18.9374 #-
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     7  10 1
            10    8  11 1
            11   11  12 2
            12   11  13 1
            13    6   8 1
///
ENTRY       C02126                      Compound
NAME        4-Nitroaniline;
            p-Nitroaniline;
            4-Nitrobenzeneamine
FORMULA     C6H6N2O2
MASS        138.0429
REACTION    R04113 R04367
ENZYME      3.5.1.72        4.3.3.1
DBLINKS     CAS: 100-01-6
            PubChem: 5205
            ChEBI: 17064
            NIKKAJI: J4.000B
ATOM        10
            1   C8y C    18.4100  -15.8310
            2   N2b N    18.4037  -17.2208 #+
            3   C8x C    17.2058  -15.1200
            4   C8x C    19.6333  -15.1200
            5   O3a O    19.6014  -18.2119
            6   O3a O    17.1995  -18.2054 #-
            7   C8x C    17.2058  -13.7109
            8   C8x C    19.6333  -13.7109
            9   C8y C    18.4100  -13.0127
            10  N1a N    18.4037  -11.6227
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10    8   9 1
///
ENTRY       C02128                      Compound
NAME        5'-Phospho-DNA;
            DNA 5'-phosphate
FORMULA     C10H18O11P2R2(C5H8O5PR)n
REACTION    R00381 R00382 R03840
ENZYME      2.7.1.78        6.5.1.1         6.5.1.2
DBLINKS     PubChem: 5207
ATOM        37
            1   P1b P    -1.4586    1.4345
            2   O2b O    -1.4517    2.2414
            3   O2b O    -0.6552    1.4379
            4   O1c O    -1.4621    0.6276
            5   O1c O    -2.2655    1.4379
            6   C1y C    -0.9793    2.8966
            7   C1b C    -0.4759    0.2690
            8   C1y C    -1.2310    3.6655
            9   C1x C    -0.1448    2.8966
            10  C1y C     0.3448    0.0034
            11  C1b C    -2.0000    3.9103
            12  O2x O    -0.5759    4.1414
            13  C1y C     0.0931    3.6552
            14  C1y C     0.6000   -0.7759
            15  O2x O     1.0000    0.4793
            16  O2b O    -2.6034    3.3655
            17  R   R     0.8828    3.8966
            18  O2b O     0.0966   -1.4759
            19  C1x C     1.4345   -0.7759
            20  C1y C     1.6690   -0.0103
            21  P1b P    -3.4276    3.3690
            22  P1b P     0.0931   -2.3345
            23  R   R     2.4586    0.2414
            24  O1c O    -3.4310    2.5448
            25  O1c O    -3.4310    4.1966
            26  O1c O    -4.2517    3.3759
            27  O2b O     0.9552   -2.3345
            28  O1c O     0.0897   -3.1966
            29  O1c O    -0.7655   -2.3310
            30  C1b C     1.1276   -3.5034
            31  C1y C     1.9483   -3.7724
            32  C1y C     2.2000   -4.5517
            33  O2x O     2.6069   -3.2966
            34  C1x C     3.0379   -4.5517
            35  O1a O     1.6931   -5.2448
            36  C1y C     3.2724   -3.7828
            37  R   R     4.0931   -3.5103
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9    10   7 1 #Up
            10    8  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1 #Up
            17   14  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 1
            28   22  29 2
            29   27  30 1
            30   31  30 1 #Up
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1 #Down
            35   33  36 1
            36   36  37 1 #Up
            37   12  13 1
            38   19  20 1
            39   34  36 1
BRACKET     1    -1.0000    0.7276   -0.1379    0.7276
            1     1.4517   -3.0310    0.5724   -3.0310
            1  n
  ORIGINAL  1    7  10  14  15  18  19  20  22  23  27  28  29
  REPEAT    1
///
ENTRY       C02129                      Compound
NAME        5-Oxohexanoic acid;
            5-Oxohexanoate;
            4-Acetylbutyric acid
FORMULA     C6H10O3
MASS        130.063
REMARK
REACTION    R03211
ENZYME      3.7.1.10
DBLINKS     CAS: 3128-06-1
            PubChem: 5208
            ChEBI: 15888
            LipidBank: DFA0394
            PDB-CCD: 4AT
            3DMET: B01535
            NIKKAJI: J56.059F
ATOM        9
            1   C5a C    15.9856  -15.1200
            2   C1b C    17.2010  -15.8210
            3   C1a C    14.7766  -15.8210
            4   O5a O    15.9856  -13.7181
            5   C1b C    18.4100  -15.1200
            6   C1b C    19.6190  -15.8210
            7   C6a C    20.8344  -15.1200
            8   O6a O    22.0434  -15.8210
            9   O6a O    20.8344  -13.7181
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C02130                      Compound
NAME        Acetyl-maltose;
            6-O-Acetyl-alpha-D-glucopyranosyl-(1->4)-D-glucose
FORMULA     C14H24O12
MASS        384.1268
REMARK      Same as: G10592
REACTION    R01556
ENZYME      2.3.1.79
DBLINKS     PubChem: 5209
            ChEBI: 2411
            NIKKAJI: J2.735.537D
ATOM        26
            1   C1y C    27.6874  -19.9381
            2   C1y C    27.6874  -18.5468
            3   O2a O    26.4116  -20.7009
            4   C1y C    28.8993  -20.6432
            5   O2x O    28.8993  -17.8545
            6   C1b C    26.4951  -17.8545
            7   C1y C    25.1937  -21.3998
            8   C1y C    30.1173  -19.9381
            9   O1a O    28.8993  -22.0345
            10  C1y C    30.1173  -18.5468
            11  O1a O    25.4309  -18.7521
            12  O2x O    23.9819  -20.7009
            13  C1y C    25.1937  -22.7910
            14  O1a O    31.3226  -20.6432
            15  O1a O    31.3226  -17.8545
            16  C1y C    22.7702  -21.3998
            17  C1y C    23.9819  -23.4898
            18  O1a O    26.4053  -23.4834
            19  C1y C    22.7702  -22.7910
            20  C1b C    21.5777  -20.7009
            21  O1a O    23.9819  -24.8874
            22  O1a O    21.5777  -23.4898
            23  O7a O    20.5071  -21.6049
            24  C7a C    19.2976  -20.9300
            25  C1a C    18.0851  -21.6300
            26  O6a O    19.2976  -19.5300
BOND        27
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Either
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1
            25   23  24 1
            26   24  25 1
            27   24  26 2
///
ENTRY       C02131                      Compound
NAME        Acetylagmatine
FORMULA     C7H16N4O
MASS        172.1324
DBLINKS     PubChem: 5210
            ChEBI: 2412
            NIKKAJI: J33.392A
ATOM        12
            1   C5a C    14.0825  -14.4877
            2   N1b N    15.2568  -15.2384
            3   C1a C    12.9019  -15.1684
            4   O5a O    14.0825  -13.1258
            5   C1b C    16.8558  -14.3702
            6   C1b C    18.0302  -15.0448
            7   C1b C    19.2108  -14.3702
            8   C1b C    20.3851  -15.0448
            9   N1b N    21.5595  -14.3702
            10  C2c C    22.8101  -15.0448
            11  N1a N    23.9844  -14.3702
            12  N2a N    22.8101  -16.4065
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C02132                      Compound
NAME        Acetylpyruvate;
            Acetylpyruvic acid;
            2,4-Dioxopentanoate
FORMULA     C5H6O4
MASS        130.0266
REACTION    R00324
ENZYME      3.7.1.6
DBLINKS     PubChem: 5211
            ChEBI: 2424
            NIKKAJI: J225.102G
ATOM        9
            1   C5a C    19.0206  -14.4055
            2   C1b C    17.8043  -15.1070
            3   C6a C    20.2303  -15.1070
            4   O5a O    19.0206  -13.0727
            5   C5a C    16.5946  -14.4055
            6   O6a O    20.2303  -16.5734
            7   O6a O    21.4401  -14.4055
            8   C1a C    15.3847  -15.1070
            9   O5a O    16.5946  -13.0727
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C02133                      Compound
NAME        Acyl phosphate
FORMULA     CH2O5PR
REACTION    R00539 R03841 R08404 R08405 R08406 R08407
ENZYME      2.7.1.61        3.6.1.7
DBLINKS     PubChem: 5212
            ChEBI: 16826
ATOM        8
            1   P1b P    19.6194  -15.1047
            2   O7a O    18.2160  -15.1047
            3   O1c O    21.0164  -15.1047
            4   O1c O    19.6194  -13.7077
            5   O1c O    19.6194  -16.5081
            6   C7a C    16.9928  -14.4353
            7   O6a O    17.0307  -13.0319
            8   R   R    15.7955  -15.1626
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 2
            7     6   8 1
///
ENTRY       C02134                      Compound
NAME        Allocryptopine
FORMULA     C21H23NO5
MASS        369.1576
REMARK
COMMENT     Isoquinoline Alkaloids: Protopine
REACTION    R03842
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
ENZYME      1.14.13.37
DBLINKS     CAS: 24240-04-8 485-91-6
            PubChem: 5213
            ChEBI: 17390
            KNApSAcK: C00001799
            3DMET: B01536
            NIKKAJI: J12.568G
ATOM        27
            1   C8y C    20.7131  -14.7985
            2   C8y C    19.4827  -15.5090
            3   C8y C    21.9498  -15.5026
            4   C1x C    20.7131  -13.3844
            5   C1x C    18.2714  -14.7923
            6   C8x C    19.4891  -16.9359
            7   C8y C    21.9562  -16.9296
            8   O2a O    23.1421  -14.8050
            9   N1y N    19.4254  -12.6868
            10  C5x C    18.2778  -13.3779
            11  C8x C    20.7195  -17.6588
            12  O2a O    23.1548  -17.6145
            13  C1a C    24.3407  -15.4899
            14  C1x C    19.4827  -11.2724
            15  C1a C    20.6750  -11.9827
            16  C8y C    17.0537  -12.6803
            17  O5x O    17.0728  -14.0566
            18  C1a C    23.1611  -18.9908
            19  C1x C    18.2651  -10.5748
            20  C8y C    17.0537  -11.2851
            21  C8x C    15.8488  -13.3844
            22  C8x C    15.8488  -10.5938
            23  C8y C    14.6500  -12.6803
            24  C8y C    14.6500  -11.2851
            25  O2x O    13.3247  -13.1054
            26  O2x O    13.3310  -10.8603
            27  C1x C    12.5192  -11.9765
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   12  18 1
            18   14  19 1
            19   16  20 2
            20   16  21 1
            21   20  22 1
            22   21  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27    7  11 1
            28   19  20 1
            29   23  24 1
            30   26  27 1
///
ENTRY       C02135            Peptide   Compound
NAME        Angiotensin II;
            Angiotensin;
            Angiotonin;
            Hypertensin
FORMULA     C50H71N13O12
MASS        1045.5345
SEQUENCE    Asp Arg Val Tyr Ile His Pro Phe
  ORGANISM  Human [HSA:183]
REMARK
COMMENT     Human angiotensin II is illustrated. Angiotensin differs among
            species only in the amino acid residue in position 5 being either
            Val or Ile.
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
            ko04270  Vascular smooth muscle contraction
            ko04614  Renin-angiotensin system
            ko05410  Hypertrophic cardiomyopathy (HCM)
            ko05414  Dilated cardiomyopathy
DBLINKS     CAS: 11128-99-7 1407-47-2
            PubChem: 5214
            ChEBI: 2719
            3DMET: B04840
            NIKKAJI: J240.229G
ATOM        75
            1   C1y C    32.6389  -18.4149
            2   N1y N    31.2954  -18.4149
            3   C1x C    30.8804  -19.6926
            4   C1x C    31.9672  -20.4823
            5   C1x C    33.0542  -19.6926
            6   C5a C    33.8024  -17.7432
            7   N1b N    34.9659  -18.4149
            8   C1c C    36.1293  -17.7432
            9   C1b C    37.2928  -18.4149
            10  O5a O    33.8024  -16.3998
            11  C6a C    36.1293  -16.3998
            12  O6a O    37.2948  -15.7269
            13  O6a O    34.9678  -15.7292
            14  C8y C    38.4588  -17.7417
            15  C8x C    39.6242  -18.4146
            16  C8x C    40.7877  -17.7429
            17  C8x C    40.7877  -16.3994
            18  C8x C    39.6223  -15.7265
            19  C8x C    38.4588  -16.3983
            20  C5a C    30.1320  -17.7432
            21  C1c C    28.9686  -18.4149
            22  N1b N    27.8052  -17.7432
            23  C5a C    26.6417  -18.4149
            24  C1c C    25.4782  -17.7432
            25  N1b N    24.3149  -18.4149
            26  C5a C    23.1513  -17.7432
            27  O5a O    30.1320  -16.3998
            28  C1b C    28.9686  -21.8179
            29  C8y C    30.1356  -22.4916
            30  C8x C    30.2763  -23.8301
            31  N5x N    31.5926  -24.1100
            32  C8x C    32.2656  -22.9445
            33  N4x N    31.3650  -21.9444
            34  O5a O    26.6417  -19.7618
            35  C1c C    25.4782  -15.7190
            36  C1b C    26.6433  -15.0463
            37  C1a C    24.3157  -15.0478
            38  C1a C    26.6433  -13.7031
            39  C1c C    21.9555  -18.4338
            40  O5a O    23.1512  -16.3854
            41  N1b N    20.7704  -17.7498
            42  C5a C    19.5915  -18.4283
            43  C1c C    18.4120  -17.7473
            44  N1b N    17.2326  -18.4283
            45  C5a C    16.0531  -17.7473
            46  C1c C    14.8735  -18.4283
            47  N1b N    13.6940  -17.7473
            48  C5a C    12.5145  -18.4283
            49  O5a O    19.5906  -19.7902
            50  C1c C    18.4120  -15.8386
            51  C1a C    17.2313  -15.1568
            52  C1a C    19.5902  -15.1584
            53  O5a O    16.0531  -16.3853
            54  C1c C    11.3329  -17.7461
            55  O5a O    12.5145  -19.7934
            56  C1b C    10.1492  -18.4296
            57  N1a N    11.3329  -16.3875
            58  C6a C     8.9700  -17.7488
            59  O6a O     7.7886  -18.4309
            60  O6a O     8.9701  -16.3875
            61  C1b C    14.8736  -19.7934
            62  C1b C    16.0522  -20.4738
            63  C1b C    16.0520  -21.8380
            64  N1b N    17.2310  -22.5206
            65  C2c C    17.2294  -23.8830
            66  N1a N    18.4084  -24.5656
            67  N2a N    16.0530  -24.5603
            68  C1b C    21.9556  -20.1360
            69  C8y C    23.1370  -20.8179
            70  C8x C    23.1371  -22.1796
            71  C8x C    24.3170  -22.8607
            72  C8y C    25.4969  -22.1794
            73  C8x C    25.4967  -20.8177
            74  C8x C    24.3167  -20.1366
            75  O1a O    26.6941  -22.8707
BOND        78
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    6  10 2
            11    8  11 1 #Down
            12   11  12 1
            13   11  13 2
            14    9  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    2  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1 #Up
            27   25  26 1
            28   20  27 2
            29   21  28 1 #Down
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   32  33 1
            35   29  33 1
            36   23  34 2
            37   24  35 1
            38   35  36 1
            39   35  37 1 #Up
            40   36  38 1
            41   26  39 1
            42   26  40 2
            43   39  41 1 #Down
            44   41  42 1
            45   42  43 1
            46   43  44 1 #Up
            47   44  45 1
            48   46  45 1 #Down
            49   46  47 1
            50   47  48 1
            51   42  49 2
            52   43  50 1
            53   50  51 1
            54   50  52 1
            55   45  53 2
            56   48  54 1
            57   48  55 2
            58   54  56 1
            59   54  57 1 #Down
            60   56  58 1
            61   58  59 1
            62   58  60 2
            63   46  61 1
            64   61  62 1
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   65  66 1
            69   65  67 2
            70   39  68 1
            71   68  69 1
            72   69  70 2
            73   70  71 1
            74   71  72 2
            75   72  73 1
            76   73  74 2
            77   69  74 1
            78   72  75 1
///
ENTRY       C02137                      Compound
NAME        alpha-Oxo-benzeneacetic acid;
            Benzoylformate;
            Benzoylformic acid;
            Phenylglyoxylic acid;
            Phenylglyoxylate;
            2-Oxo-2-phenylacetate
FORMULA     C8H6O3
MASS        150.0317
REACTION    R01764 R02450 R03790 R03792 R03793 R07294 R07664
PATHWAY     ko00360  Phenylalanine metabolism
            ko00622  Toluene and xylene degradation
ENZYME      1.1.1.-         1.1.99.31       1.2.1.58        1.2.1.-
            3.1.2.25        4.1.1.7
DBLINKS     CAS: 611-73-4
            PubChem: 5216
            ChEBI: 18280
            PDB-CCD: 173
            3DMET: B00392
            NIKKAJI: J2.992K
ATOM        11
            1   C8y C    17.8032  -15.0958
            2   C5a C    17.7969  -13.6992
            3   C8x C    16.5924  -15.7942
            4   C8x C    19.0205  -15.7942
            5   C6a C    19.0014  -13.0008
            6   O5a O    16.5861  -13.0073
            7   C8x C    16.5924  -17.2036
            8   C8x C    19.0205  -17.2036
            9   O6a O    20.2057  -13.6992
            10  O6a O    18.9949  -11.6105
            11  C8x C    17.8032  -17.9147
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 2
            11    8  11 1
///
ENTRY       C02138                      Compound
NAME        Boc-Asn-OPhNO2
FORMULA     C15H19N3O7
MASS        353.1223
DBLINKS     PubChem: 5217
            NIKKAJI: J421.729B
ATOM        25
            1   C8y C     0.0448    1.0276
            2   O7a O    -0.6034    0.6517
            3   C8x C     0.6966    0.6517
            4   C8x C     0.0448    1.7724
            5   C7a C    -0.6034   -0.0793
            6   C8x C     1.3483    1.0241
            7   C8x C     0.6931    2.1517
            8   C1c C    -1.2586   -0.4448
            9   O6a O     0.0345   -0.4724
            10  C8y C     1.3448    1.7759
            11  N1b N    -1.2655   -1.2207
            12  C1b C    -1.9310   -0.0759
            13  N2b N     1.9931    2.1517 #+
            14  C7a C    -0.6138   -1.5966
            15  C5a C    -2.5414   -0.4793
            16  O3a O     1.9862    3.2966
            17  O3a O     2.8897    1.8310 #-
            18  O7a O     0.0345   -1.2172
            19  O6a O    -0.6138   -2.3448
            20  N1a N    -2.5552   -1.1621
            21  O5a O    -3.2241   -0.1517
            22  C1d C     0.6828   -1.5931
            23  C1a C     1.3310   -1.2172
            24  C1a C     0.6862   -2.3414
            25  C1a C     1.4034   -1.9414
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   15  21 2
            21   18  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 1
            25    7  10 2
///
ENTRY       C02139                      Compound
NAME        Chlorophyllide;
            Chlorophyllide a
FORMULA     C35H34MgN4O5
MASS        614.238
REACTION    R03845 R04795 R05618 R06272 R06282 R06284 R08203 R09033
            R09053 R09059 R09061 R09066
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.33        1.3.1.75        1.13.12.14      1.18.-.-
            2.5.1.62        3.1.1.14        4.2.1.-
DBLINKS     CAS: 14897-06-4 724691-52-5
            PubChem: 5218
            ChEBI: 16900
            KNApSAcK: C00007316
            3DMET: B01537
ATOM        45
            1   C8y C    38.3321  -24.0953
            2   C8y C    37.0934  -24.6317
            3   N4y N    38.4268  -22.7371
            4   C8y C    39.6601  -24.6019
            5   C8y C    35.8184  -24.1198
            6   C8y C    39.7428  -22.4286
            7   C8y C    40.4638  -23.5716
            8   C1y C    34.6160  -24.7267
            9   N5x N    35.6033  -22.7735
            10  C8x C    40.2314  -21.2132
            11  N4y N    35.5087  -19.8612
            12  C1y C    33.6505  -23.8269
            13  C8y C    34.2828  -22.5526
            14  C8y C    39.7311  -19.9921
            15  C8y C    35.6817  -18.5149
            16  C8y C    34.1624  -20.0996
            17  C8x C    33.7337  -21.3560
            18  C8y C    40.3447  -18.7648
            19  N5x N    38.3906  -19.7899
            20  C8y C    34.4546  -17.9444
            21  C8x C    36.9088  -17.8545
            22  C8y C    33.5196  -18.9145
            23  C8y C    39.3806  -17.8302
            24  C8y C    38.1709  -18.4624
            25  C2b C    34.4430  -16.5678
            26  C1a C    32.1559  -18.9145
            27  C1a C    39.3618  -16.4603
            28  C2a C    35.6228  -15.8729
            29  C1b C    41.6898  -18.5389
            30  C1a C    42.6064  -19.6522
            31  C5x C    39.1925  -25.9714
            32  C1b C    34.5610  -26.0742
            33  C1b C    33.3679  -26.6930
            34  C6a C    33.3058  -28.0405
            35  O6a O    32.1127  -28.6665
            36  O6a O    34.4438  -28.7618
            37  C1a C    32.2126  -23.8931
            38  C1a C    41.7753  -23.6349
            39  Z   Mg   36.9264  -21.3036
            40  C1y C    37.6853  -25.9465
            41  O5x O    40.0166  -27.1499
            42  C7a C    36.8978  -27.1497
            43  O6a O    35.4608  -27.0698
            44  O7a O    37.5472  -28.4398
            45  C1a C    36.7524  -29.6428
BOND        51
            1    14  18 1
            2    14  19 2
            3    15  20 2
            4    15  21 1
            5    16  22 2
            6    18  23 2
            7    19  24 1
            8    20  25 1
            9    22  26 1
            10   23  27 1
            11    6   7 1
            12   12  13 1
            13   16  17 1
            14   20  22 1
            15   21  24 2
            16   23  24 1
            17   25  28 2
            18   18  29 1
            19   29  30 1
            20    1   2 2
            21    4  31 1
            22    1   3 1
            23    8  32 1 #Up
            24    1   4 1
            25   32  33 1
            26    2   5 1
            27   33  34 1
            28    3   6 1
            29   34  35 1
            30    4   7 2
            31   34  36 2
            32    5   8 1
            33   12  37 1 #Down
            34    5   9 2
            35    7  38 1
            36    6  10 2
            37   11  39 1
            38    3  39 1
            39    8  12 1
            40    2  40 1
            41   40  31 1
            42    9  13 1
            43   31  41 2
            44   10  14 1
            45   40  42 1 #Down
            46   11  15 1
            47   42  43 2
            48   11  16 1
            49   42  44 1
            50   13  17 2
            51   44  45 1
///
ENTRY       C02140                      Compound
NAME        Corticosterone;
            11beta,21-Dihydroxy-4-pregnene-3,20-dione;
            Kendall's compound B;
            Reichstein's substance H
FORMULA     C21H30O4
MASS        346.2144
REMARK
COMMENT     Glucocorticoid
REACTION    R03262 R03848 R03849 R03850 R03851
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
            ko05020  Prion diseases
ENZYME      1.1.1.146       1.1.1.-         1.3.1.3         1.14.15.4
            1.14.15.5       1.14.99.10
DBLINKS     CAS: 50-22-6
            PubChem: 5219
            ChEBI: 16827
            LIPIDMAPS: LMST02030092
            LipidBank: SST0168
            PDB-CCD: C0R
            3DMET: B01538
            NIKKAJI: J5.239F
ATOM        25
            1   C1y C    25.5282  -17.2238
            2   C1y C    26.7168  -17.8955
            3   C1z C    24.3719  -17.8955
            4   C1y C    25.5218  -15.8800
            5   C1y C    27.8728  -17.2136
            6   C1x C    26.7168  -19.2455
            7   C2y C    24.3849  -19.2585
            8   C1x C    23.1963  -17.2367
            9   C1a C    24.3719  -16.4937
            10  C1x C    26.7039  -15.1890
            11  O1a O    24.3008  -15.1825
            12  C1z C    27.8665  -15.8673
            13  C1x C    30.2049  -17.2171
            14  C1x C    25.5474  -19.9303
            15  C2x C    23.2092  -19.9432
            16  C1x C    22.0207  -17.9150
            17  C1y C    29.0357  -15.1760
            18  C1a C    27.8600  -14.4526
            19  C1x C    30.2179  -15.8479
            20  C5x C    22.0336  -19.2714
            21  C5a C    29.0293  -13.7680
            22  O5x O    20.8192  -19.9820
            23  O5a O    27.8387  -13.0880
            24  C1b C    30.2440  -13.0590
            25  O1a O    31.4699  -13.7588
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 2
            15    8  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   17  21 1 #Up
            21   20  22 2
            22    7  14 1
            23   10  12 1
            24   16  20 1
            25   17  19 1
            26   21  23 2
            27   21  24 1
            28   24  25 1
///
ENTRY       C02141                      Compound
NAME        Cycloeucalenol
FORMULA     C30H50O
MASS        426.3862
REMARK
REACTION    R03775 R07482
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      5.5.1.9
DBLINKS     CAS: 469-39-6
            PubChem: 5220
            ChEBI: 16653
            LipidBank: SST9080
            KNApSAcK: C00007367
            3DMET: B01539
            NIKKAJI: J11.336K
ATOM        31
            1   C1z C     8.5824   -8.3885
            2   C1z C     7.8736   -8.7913
            3   C1y C     9.2500   -8.7430
            4   C1x C     7.8667   -7.9754
            5   C1x C     8.5893   -7.5727
            6   C1y C     7.8701   -9.6105
            7   C1x C     7.1639   -8.3850
            8   C1z C     9.9872   -8.3850
            9   C1x C     9.2810   -9.6139
            10  C1x C     9.2948   -7.1699
            11  C1x C     8.5755  -10.0201
            12  C1y C     7.1639  -10.0167
            13  C1x C     6.4585   -8.7913
            14  C1z C    10.0010   -7.5831
            15  C1x C    11.3947   -8.4126
            16  C1a C     9.9734   -9.1216
            17  C1y C     6.4585   -9.6105
            18  C1a C     7.1674  -10.8359
            19  C1y C    10.7065   -7.1872
            20  C1a C     9.9941   -6.7672
            21  C1x C    11.4051   -7.6003
            22  O1a O     5.7530  -10.0167
            23  C1c C    10.7168   -6.3714
            24  C1b C    11.4292   -5.9721
            25  C1a C    10.0182   -5.9548
            26  C1b C    12.1311   -6.3887
            27  C2c C    12.8443   -5.9893
            28  C1c C    13.5462   -6.4059
            29  C2a C    12.8546   -5.1701
            30  C1a C    14.2586   -6.0066
            31  C1a C    13.5359   -7.2217
BOND        35
            1     1   3 1
            2     1   4 1 #Up
            3     1   5 1
            4     2   6 1
            5     2   7 1
            6     3   8 1
            7     3   9 1
            8     5  10 1
            9     6  11 1
            10    6  12 1
            11    7  13 1
            12    8  14 1
            13    8  15 1
            14    8  16 1 #Down
            15   12  17 1
            16   12  18 1 #Down
            17   14  19 1
            18   14  20 1 #Up
            19   15  21 1
            20   17  22 1 #Up
            21   19  23 1
            22   23  24 1
            23   23  25 1 #Down
            24   24  26 1
            25   26  27 1
            26   27  28 1
            27   27  29 2
            28   28  30 1
            29   28  31 1
            30    2   4 1 #Up
            31    9  11 1
            32   10  14 1
            33   13  17 1
            34   19  21 1
            35    1   2 1
///
ENTRY       C02142                      Compound
NAME        D-Ribosyl-base;
            D-Ribosyl-base1;
            D-Ribosyl-base2
FORMULA     C5H9O4R
REACTION    R03852
ENZYME      2.4.2.5
DBLINKS     PubChem: 5221
ATOM        10
            1   C1y C    -0.4793    0.3931
            2   C1y C    -0.2207   -0.3931
            3   O2x O     0.1828    0.8793
            4   C1b C    -1.2621    0.6379
            5   C1y C     0.6172   -0.3931
            6   O1a O    -0.6931   -1.0655
            7   C1y C     0.8655    0.3828
            8   O1a O    -1.7586   -0.0138
            9   O1a O     1.1035   -1.0586
            10  R   R     1.6517    0.6345
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1 #Up
            10    5   7 1
///
ENTRY       C02143                      Compound
NAME        D-threo-Aldose;
            (2S,3R)-Aldose
FORMULA     C5H9O5R
COMMENT     generic compound in reaction hierarchy
            including L-fucose [CPD:C01019], D-arabinose [CPD:C00216] and
            L-xylose
REACTION    R07148
ENZYME      1.1.1.122
DBLINKS     PubChem: 5222
            NIKKAJI: J192.648I
ATOM        11
            1   C1y C    37.3744  -23.4788
            2   C1y C    36.1672  -22.7732
            3   C1y C    38.5930  -22.7732
            4   O1a O    37.3801  -24.8785
            5   C1y C    36.1672  -21.3737
            6   O1a O    34.9601  -23.4788
            7   C1y C    38.5930  -21.3737
            8   O1a O    39.8060  -23.4788
            9   O2x O    37.3744  -20.6739
            10  R   R    34.9601  -20.6796
            11  O1a O    39.8060  -20.6739
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Either
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Either
            10    7  11 1 #Either
            11    7   9 1
///
ENTRY       C02144                      Compound
NAME        Dehydropeptide
FORMULA     C5H6N2O3R2
DBLINKS     PubChem: 5223
ATOM        12
            1   C5a C    -0.6586   -0.3138
            2   N1b N     0.0621    0.1034
            3   C2c C    -1.3759    0.1034
            4   O5a O    -0.6586   -1.1414
            5   C1c C     0.7759   -0.3138
            6   C2b C    -1.3759    0.9345
            7   N1a N    -2.0931   -0.3138
            8   C6a C     1.5000    0.1034
            9   R   R     0.7759   -1.1414
            10  R   R    -0.6586    1.3483
            11  O6a O     2.2103   -0.3138
            12  O6a O     1.4966    0.9345
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    8  11 1
            11    8  12 2
///
ENTRY       C02146                      Compound
NAME        Dialkyl ketone
FORMULA     COR2
REACTION    R03854
ENZYME      4.1.1.64
DBLINKS     PubChem: 5224
            ChEBI: 18044
ATOM        4
            1   C5a C     0.0000    0.0000
            2   O5a O     0.0000    0.8276
            3   R   R    -0.7138   -0.4138
            4   R   R     0.7138   -0.4138
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1
///
ENTRY       C02147                      Compound
NAME        Dihydrolipoate;
            Dihydrolipoic acid;
            Dihydrothioctic acid
FORMULA     C8H16O2S2
MASS        208.0592
REACTION    R02825
ENZYME      1.4.1.12        1.21.4.1
DBLINKS     CAS: 462-20-4
            PubChem: 5225
            ChEBI: 18047
            NIKKAJI: J86.722E
ATOM        12
            1   C1b C    17.8049  -14.4077
            2   C1c C    16.5889  -15.1128
            3   C1b C    19.0209  -15.1128
            4   C1b C    15.3665  -14.4077
            5   S1a S    16.5889  -16.5227
            6   C1b C    20.2433  -14.4077
            7   C1b C    14.1505  -15.1128
            8   C1b C    21.4593  -15.1128
            9   S1a S    12.9347  -14.4077
            10  C6a C    22.6817  -14.4077
            11  O6a O    23.8977  -15.1192
            12  O6a O    22.7076  -13.0882
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C02148                      Compound
NAME        Divalent metal
ENZYME      3.4.17.8 (E)
DBLINKS     PubChem: 5226
///
ENTRY       C02150                      Compound
NAME        Formylpyruvate
FORMULA     C4H4O4
MASS        116.011
DBLINKS     PubChem: 5227
            NIKKAJI: J2.735.563C
ATOM        8
            1   C5a C     0.0793    0.0552
            2   C1b C    -0.5690   -0.3207
            3   C6a C     0.7276   -0.3207
            4   O5a O     0.0793    0.8034
            5   C4a C    -1.2207    0.0552
            6   O6a O     0.7448   -1.1379
            7   O6a O     1.3759    0.0586
            8   O4a O    -1.2207    0.8034
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2
///
ENTRY       C02151                      Compound
NAME        Geissoschizine
FORMULA     C21H24N2O3
MASS        352.1787
REMARK
REACTION    R03860 R05829
PATHWAY     ko00901  Indole alkaloid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.36
DBLINKS     CAS: 439-66-7
            PubChem: 5228
            ChEBI: 17037
            3DMET: B01540
            NIKKAJI: J11.376J
ATOM        26
            1   C8y C    28.8095  -14.5537
            2   C1y C    29.9951  -15.2391
            3   C8y C    28.8095  -13.1951
            4   N4x N    27.6300  -15.2391
            5   N1y N    31.1809  -14.5598
            6   C1x C    30.0590  -16.6102
            7   C8y C    26.4566  -13.1951
            8   C1x C    29.9829  -12.5033
            9   C8y C    26.4566  -14.5537
            10  C1x C    32.3667  -15.2454
            11  C1x C    31.1685  -13.1889
            12  C1y C    31.1685  -17.3142
            13  C8x C    25.2771  -12.5219
            14  C8x C    25.2771  -15.2391
            15  C2y C    32.3667  -16.6224
            16  C1c C    31.1748  -18.7036
            17  C8x C    24.1161  -13.1951
            18  C8x C    24.1161  -14.5537
            19  C2b C    33.5709  -17.3019
            20  C7a C    29.9643  -19.4016
            21  C4a C    32.3728  -19.4016
            22  C1a C    33.5770  -18.6976
            23  O7a O    29.9582  -20.7417
            24  O6a O    28.8033  -18.7223
            25  O4a O    32.3090  -20.7972
            26  C1a C    28.7877  -21.3995
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    9  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 2
            25    7   9 1
            26    8  11 1
            27   12  15 1
            28   17  18 2
            29   23  26 1
///
ENTRY       C02153                      Compound
NAME        Glucotropaeolin;
            Glucotropeolin;
            Benzyl glucosinolate
FORMULA     C14H19NO9S2
MASS        409.0501
REMARK
REACTION    R03214
PATHWAY     ko00966  Glucosinolate biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.8.2.24
DBLINKS     CAS: 499-26-3
            PubChem: 5230
            ChEBI: 17127
            KNApSAcK: C00007346
            NIKKAJI: J473.415G
ATOM        26
            1   C1y C    21.0349  -16.5898
            2   S2a S    21.0175  -15.1552
            3   O2x O    19.8920  -17.2429
            4   C1y C    22.1836  -17.2486
            5   C2c C    21.0291  -13.8374
            6   C1y C    19.8920  -18.5665
            7   C1y C    22.1779  -18.5724
            8   O1a O    23.3150  -16.6015
            9   C1b C    19.7753  -13.1200
            10  N2b N    22.1720  -13.1726
            11  C1y C    21.0291  -19.2313
            12  C1b C    18.7490  -19.2489
            13  O1a O    23.3092  -19.2429
            14  C8y C    18.5216  -13.8314
            15  O2a O    23.3033  -12.5019
            16  O1a O    21.0175  -20.5493
            17  O1a O    17.5886  -18.5958
            18  C8x C    18.5275  -15.2836
            19  C8x C    17.2620  -13.1142
            20  S4a S    24.5454  -13.4291
            21  C8x C    17.2737  -16.0182
            22  C8x C    16.0025  -13.8431
            23  O1d O    25.6125  -12.2163
            24  O1d O    23.4433  -14.5721
            25  O1d O    25.8342  -14.2397
            26  C8x C    16.0083  -15.2953
BOND        27
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   18  21 2
            21   19  22 1
            22   20  23 2
            23   20  24 2
            24   20  25 1
            25   21  26 1
            26    7  11 1
            27   22  26 2
///
ENTRY       C02154                      Compound
NAME        Glyceraldehyde;
            2,3-Dihydroxypropionaldehyde;
            2,3-Dihydroxypropanal;
            Glycerose;
            Aldotriose
FORMULA     C3H6O3
MASS        90.0317
DBLINKS     CAS: 367-47-5
            PubChem: 5231
            ChEBI: 5445
            KNApSAcK: C00007413
            NIKKAJI: J5.790H
ATOM        6
            1   C1c C     0.0000    0.0000
            2   C1b C     0.7138    0.4138
            3   C4a C    -0.7138    0.4138
            4   O1a O     0.0000   -0.8241
            5   O1a O     1.4276    0.0000
            6   O4a O    -1.4276    0.0000
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
///
ENTRY       C02155                      Compound
NAME        Glycyl-leucine;
            Glycyl-L-leucine
FORMULA     C8H16N2O3
MASS        188.1161
DBLINKS     CAS: 869-19-2
            PubChem: 5232
            NIKKAJI: J150.139I
ATOM        13
            1   C1c C    19.4445  -14.8105
            2   N1b N    17.3267  -14.8105
            3   C1b C    20.0887  -13.6250
            4   C6a C    20.0887  -15.9499
            5   C5a C    15.9368  -13.7666
            6   C1c C    21.3952  -13.6711
            7   O6a O    19.4384  -17.0655
            8   O6a O    21.3833  -15.9499
            9   C1b C    14.7378  -14.1901
            10  O5a O    15.9368  -12.5019
            11  C1a C    22.2244  -14.7091
            12  C1a C    22.0573  -12.6212
            13  N1a N    14.8017  -15.5383
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    9  13 1
///
ENTRY       C02158                      Compound
NAME        Hydroxypro-Xaa
FORMULA     C7H11N2O4R
DBLINKS     PubChem: 5234
ATOM        14
            1   C1y C    17.6115  -13.9842
            2   C5a C    18.7485  -14.6398
            3   C1x C    17.6115  -12.6725
            4   N1x N    16.4805  -14.6398
            5   N1b N    18.7945  -16.0296
            6   O5a O    19.8796  -13.9842
            7   C1y C    15.3555  -12.6725
            8   C1x C    15.3555  -13.9842
            9   C1c C    20.1924  -16.5530
            10  O1a O    14.4989  -11.8920
            11  C6a C    21.3235  -15.8972
            12  R   R    20.1924  -17.8584
            13  O6a O    22.4605  -16.5530
            14  O6a O    21.3235  -14.6557
BOND        14
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     9   5 1 #Down
            9     7  10 1 #Down
            10    9  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14    7   8 1
///
ENTRY       C02159                      Compound
NAME        Hydroxysteroid
FORMULA     C19H32O2
MASS        292.2402
DBLINKS     PubChem: 5235
            ChEBI: 35350
            NIKKAJI: J2.735.574I
ATOM        21
            1   C1y C    19.0729  -15.4953
            2   C1y C    17.8624  -14.7992
            3   C1y C    20.2835  -14.7866
            4   C1x C    19.0478  -17.0322
            5   C1z C    16.6705  -15.5017
            6   C1x C    17.8560  -13.2059
            7   C1z C    20.2835  -13.3878
            8   C1x C    21.6070  -15.2132
            9   C1x C    17.8749  -17.5715
            10  C1y C    16.6705  -16.8816
            11  C1x C    15.4726  -14.8179
            12  C1a C    16.6391  -13.9909
            13  C1x C    19.0604  -12.6978
            14  C1x C    21.6195  -12.9676
            15  C1a C    20.2773  -12.0204
            16  C1y C    22.4224  -14.1028
            17  C1x C    15.4726  -17.5779
            18  C1x C    14.2933  -15.5017
            19  O1a O    23.6498  -14.0454
            20  C1y C    14.2933  -16.8816
            21  O1a O    13.1078  -17.5590
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
///
ENTRY       C02160                      Compound
NAME        Isomaltotriose
FORMULA     C18H32O16
MASS        504.169
DBLINKS     CAS: 3371-50-4
            PubChem: 5236
            ChEBI: 27649
            NIKKAJI: J20.655E
ATOM        34
            1   C1y C    17.5929  -13.3483
            2   O2x O    18.7912  -12.6572
            3   C1b C    16.4136  -12.6572
            4   C1y C    17.5929  -14.7240
            5   C1y C    19.9959  -13.3419
            6   O2a O    15.5894  -13.7034
            7   C1y C    18.7912  -15.4089
            8   O1a O    16.4136  -15.4089
            9   O2a O    21.4921  -12.6572
            10  C1y C    19.9959  -14.7177
            11  C1y C    14.2770  -14.8382
            12  O1a O    18.7976  -16.7910
            13  C1b C    22.3734  -11.3385
            14  O1a O    21.1878  -15.4089
            15  O2x O    13.0787  -14.1534
            16  C1y C    14.2770  -16.2140
            17  C1y C    23.5589  -12.0295
            18  C1y C    11.8805  -14.8382
            19  C1y C    13.0787  -16.9052
            20  O1a O    15.4754  -16.9052
            21  C1y C    23.5589  -13.4053
            22  O2x O    24.7509  -11.3385
            23  C1y C    11.8805  -16.2140
            24  C1b C    10.7012  -14.1534
            25  O1a O    13.0852  -18.2873
            26  C1y C    24.7509  -14.0900
            27  O1a O    22.3734  -14.0900
            28  C1y C    25.9556  -12.0295
            29  O1a O    10.7012  -16.9052
            30  O1a O     9.6423  -15.0411
            31  C1y C    25.9556  -13.4053
            32  O1a O    24.7572  -15.4721
            33  O1a O    27.1538  -11.3385
            34  O1a O    27.1538  -14.0900
BOND        36
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1 #Down
            9     5  10 1
            10   11   6 1 #Down
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1 #Down
            14   11  15 1
            15   11  16 1
            16   17  13 1 #Up
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   21  27 1 #Down
            27   22  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   31  34 1 #Down
            34    7  10 1
            35   19  23 1
            36   28  31 1
///
ENTRY       C02161                      Compound
NAME        Isophenoxazine;
            2-Aminophenoxazin-3-one
FORMULA     C12H8N2O2
MASS        212.0586
REACTION    R00074 R08763
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.10.3.4
DBLINKS     PubChem: 5237
            ChEBI: 17293
            KNApSAcK: C00018683
            3DMET: B00393
ATOM        16
            1   C8y C    19.0054  -14.0732
            2   C8y C    19.0118  -15.4795
            3   N5x N    17.7892  -13.3699
            4   C8x C    20.2218  -13.3510
            5   O2x O    17.7955  -16.1763
            6   C8x C    20.2471  -16.1763
            7   C8y C    16.5791  -14.0794
            8   C8y C    21.4508  -14.0478
            9   C8y C    16.5791  -15.4733
            10  C8y C    21.4062  -15.4668
            11  C8x C    15.3692  -13.3953
            12  N1a N    22.6417  -13.3446
            13  C8x C    15.3692  -16.1763
            14  O5x O    22.6034  -16.1510
            15  C8x C    14.1783  -14.0794
            16  C8x C    14.1783  -15.4733
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   10  14 2
            14   11  15 2
            15   13  16 2
            16    7   9 2
            17    8  10 1
            18   15  16 1
///
ENTRY       C02162                      Compound
NAME        Isopimpinellin;
            5,8-Dimethoxypsoralen
FORMULA     C13H10O5
MASS        246.0528
REMARK
REACTION    R08538
PATHWAY     map01061  Biosynthesis of phenylpropanoids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.69
DBLINKS     CAS: 482-27-9
            PubChem: 5238
            KNApSAcK: C00000583
            3DMET: B01541
            NIKKAJI: J5.787H
ATOM        18
            1   C8y C    28.3500  -16.3100
            2   C8y C    28.3500  -17.7100
            3   C8y C    29.6100  -15.5400
            4   O7x O    27.1600  -15.5400
            5   C8y C    29.6100  -18.4100
            6   C8x C    27.1600  -18.4100
            7   C8y C    30.8000  -16.3100
            8   O2a O    29.6100  -14.2800
            9   C8y C    25.9700  -16.3100
            10  C8y C    30.8000  -17.7100
            11  O2a O    29.6100  -19.6000
            12  C8x C    25.9700  -17.7100
            13  O2x O    32.2000  -15.8200
            14  C1a C    30.8700  -13.5800
            15  O6a O    24.7800  -15.6100
            16  C8x C    32.2000  -18.1300
            17  C1a C    28.3500  -20.3700
            18  C8x C    32.9700  -17.0100
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 1
            17   13  18 1
            18    7  10 2
            19    9  12 1
            20   16  18 2
///
ENTRY       C02163                      Compound
NAME        L-Arginyl-tRNA(Arg);
            L-Arginyl-tRNA
FORMULA     C21H33N9O11PR(C5H8O6PR)n
REACTION    R00167 R03646 R03862
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      2.3.2.8         6.1.1.19
DBLINKS     PubChem: 5239
            ChEBI: 18366
ATOM        56
            1   C1b C     5.7239  -20.9830
            2   C1b C     6.4342  -21.4072
            3   C1c C     4.9963  -21.3865
            4   C1b C     7.1583  -21.0037
            5   C7a C     4.3204  -20.9451
            6   N1a N     5.0238  -22.2141
            7   N1b N     7.8721  -21.4244
            8   O6a O     3.5963  -21.3485
            9   O7a O     4.2928  -20.1141
            10  C2c C     8.5963  -21.0244
            11  N1a N     9.3066  -21.4451
            12  N2a N     8.6066  -20.1934
            13  N4y N     4.8206  -18.4759
            14  C8y C     5.4551  -18.9139
            15  C8x C     5.1068  -17.6483
            16  C8y C     6.1861  -18.3759
            17  N5x N     5.5344  -19.7552
            18  N5x N     5.9655  -17.6518
            19  C8y C     6.9310  -18.7035
            20  C8x C     6.3206  -20.1035
            21  N5x N     7.0275  -19.5863
            22  N1a N     7.5861  -18.2139
            23  C1y C     0.2861  -16.0621
            24  C1y C     0.0344  -15.3034
            25  C1y C     1.0964  -16.0621
            26  O2b O    -0.2829  -17.1000
            27  O2x O     0.6758  -14.8345
            28  C1b C    -0.3518  -14.4931
            29  C1y C     1.3309  -15.3138
            30  O1a O     1.5723  -16.7034
            31  P1b P    -0.2829  -17.9034
            32  O2b O    -1.1484  -14.4931
            33  R   R     2.0964  -15.0724
            34  O2b O     1.3137  -17.9103
            35  O1c O    -0.2829  -18.6966
            36  O1c O    -1.0760  -17.9034
            37  P1b P    -2.4760  -14.4931
            38  C1b C     2.2102  -17.9103
            39  O2b O    -2.4760  -13.6966
            40  O1c O    -2.4760  -15.2931
            41  O1c O    -3.2725  -14.4931
            42  C1y C     2.7551  -18.7103
            43  C1y C    -2.4760  -12.9000
            44  C1y C     3.0033  -19.4690
            45  O2x O     3.3964  -18.2448
            46  C1y C    -2.7242  -12.1379
            47  C1y C    -1.6622  -12.9000
            48  C1y C     3.8206  -19.4690
            49  O1a O     2.5592  -20.1643
            50  C1y C     4.0482  -18.7207
            51  O2x O    -2.0829  -11.6776
            52  C1b C    -3.1036  -11.3776
            53  C1y C    -1.4277  -12.1483
            54  O1a O    -1.1863  -13.5414
            55  O1a O    -3.8967  -11.3776
            56  R   R    -0.6622  -11.9103
BOND        60
            1     7  10 1
            2    13  14 1
            3    13  15 1
            4    14  16 2
            5    14  17 1
            6    15  18 2
            7    16  19 1
            8    17  20 2
            9    19  21 2
            10   19  22 1
            11   16  18 1
            12   20  21 1
            13   10  11 1
            14   10  12 2
            15    1   2 1
            16    1   3 1
            17    2   4 1
            18    3   5 1
            19    3   6 1 #Down
            20    4   7 1
            21    5   8 2
            22    5   9 1
            23   23  24 1
            24   23  25 1
            25   23  26 1 #Down
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1
            29   25  30 1 #Down
            30   26  31 1
            31   28  32 1
            32   29  33 1 #Up
            33   31  34 1
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 1
            40   37  41 2
            41   42  38 1 #Up
            42   43  39 1 #Down
            43   42  44 1
            44   42  45 1
            45   43  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 1 #Down
            49   45  50 1
            50   46  51 1
            51   46  52 1 #Up
            52   47  53 1
            53   47  54 1 #Down
            54   48   9 1 #Down
            55   50  13 1 #Up
            56   52  55 1
            57   53  56 1 #Up
            58   27  29 1
            59   48  50 1
            60   51  53 1
BRACKET     1    -1.8300  -14.9300   -1.8300  -14.0500
            1     0.4700  -17.4200    0.4700  -18.3100
            1  n
  ORIGINAL  1   23  24  25  26  27  28  29  30  31  32  33  35  36
  REPEAT    1
///
ENTRY       C02165                      Compound
NAME        Leukotriene B4;
            (6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyeicosa-6,8,10,14-tetraenoate;
            (6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyicosa-6,8,10,14-tetraenoate;
            LTB4
FORMULA     C20H32O4
MASS        336.2301
REMARK
REACTION    R03057 R03863 R03864 R03866
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
            ko03320  PPAR signaling pathway
            ko04080  Neuroactive ligand-receptor interaction
            map07034  Eicosanoids
ENZYME      1.14.13.30      3.3.2.6
DBLINKS     CAS: 71160-24-2
            PubChem: 5240
            ChEBI: 15647
            LIPIDMAPS: LMFA03020001
            LipidBank: XPR3101
            3DMET: B01542
            NIKKAJI: J240.041C
ATOM        24
            1   C2b C    26.2830  -14.7187
            2   C2b C    24.9723  -14.7247
            3   C1c C    27.4246  -14.0547
            4   C2b C    23.8248  -14.0547
            5   C1b C    28.5721  -14.7071
            6   O1a O    27.4130  -12.7266
            7   C2b C    22.7180  -14.6897
            8   C1b C    29.7082  -14.0373
            9   C2b C    21.6054  -14.0547
            10  C1b C    30.8557  -14.6954
            11  C2b C    20.5045  -14.6838
            12  C6a C    31.9916  -14.0256
            13  C1c C    19.2288  -14.6780
            14  O6a O    33.1448  -14.6780
            15  O6a O    31.9799  -12.7033
            16  C1b C    18.2036  -16.8682
            17  O1a O    19.2171  -13.2857
            18  C2b C    19.2347  -19.0701
            19  C2b C    20.5162  -19.0642
            20  C1b C    21.6113  -18.4177
            21  C1b C    22.7296  -19.0526
            22  C1b C    23.8307  -18.4061
            23  C1b C    24.9549  -19.0352
            24  C1a C    25.8693  -18.2022
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 1 #Up
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
///
ENTRY       C02166                      Compound
NAME        Leukotriene C4;
            LTC4
FORMULA     C30H47N3O9S
MASS        625.3033
REMARK
REACTION    R03059 R03867
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
            ko04664  Fc epsilon RI signaling pathway
            ko05310  Asthma
ENZYME      2.3.2.2         4.4.1.20
DBLINKS     CAS: 72025-60-6
            PubChem: 5241
            ChEBI: 16978
            LIPIDMAPS: LMFA03020003
            LipidBank: XPR3201
            3DMET: B01543
            NIKKAJI: J263.860F
ATOM        43
            1   C1c C    21.1634  -14.2917
            2   C1b C    20.5041  -13.1366
            3   N1b N    20.5101  -15.5226
            4   C5a C    22.4876  -14.2917
            5   S2a S    19.1741  -13.1425
            6   C5a C    21.1691  -16.6775
            7   N1b N    23.1643  -15.4526
            8   O5a O    23.1643  -13.1309
            9   C1c C    18.5441  -11.4625
            10  C1b C    20.5158  -17.8268
            11  O5a O    22.4993  -16.6775
            12  C1b C    24.7101  -15.4526
            13  C1c C    19.6875  -10.8033
            14  C2b C    17.3775  -10.7975
            15  C1b C    19.1800  -17.8326
            16  C6a C    25.3693  -16.6775
            17  C1b C    20.8484  -11.4683
            18  O1a O    19.6875   -9.4616
            19  C2b C    16.2282  -11.4625
            20  C1c C    18.5091  -18.9934
            21  O6a O    26.7051  -16.6717
            22  O6a O    24.7101  -17.8268
            23  C1b C    22.0033  -10.8033
            24  C2b C    15.0733  -10.7975
            25  C6a C    17.1791  -18.9934
            26  N1a N    19.1858  -20.1426
            27  C1b C    23.1584  -11.4683
            28  C2b C    13.9124  -11.4566
            29  O6a O    16.5141  -17.8383
            30  O6a O    16.5141  -20.1485
            31  C6a C    24.3135  -10.8092
            32  C2b C    12.7573  -10.7975
            33  O6a O    25.4684  -11.4742
            34  O6a O    24.3135   -9.4325
            35  C2b C    11.4273  -10.8033
            36  C1b C    10.2898  -13.0375
            37  C2b C    11.3456  -15.3184
            38  C2b C    12.6758  -15.3125
            39  C1b C    13.8250  -14.6358
            40  C1b C    14.9975  -15.3008
            41  C1b C    16.1407  -14.6241
            42  C1b C    17.3075  -15.2834
            43  C1a C    18.2584  -14.4199
BOND        42
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     9   5 1 #Down
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Up
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   24  28 2
            28   25  29 1
            29   25  30 2
            30   27  31 1
            31   28  32 1
            32   31  33 1
            33   31  34 2
            34   32  35 2
            35   35  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
///
ENTRY       C02167                      Compound
NAME        Maleylpyruvate;
            Maleylpyruvic acid;
            3-Maleylpyruvate
FORMULA     C7H6O6
MASS        186.0164
REACTION    R02656 R03868
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.13.11.4       5.2.1.2         5.2.1.4
DBLINKS     PubChem: 5242
            ChEBI: 30859
            3DMET: B00394
            NIKKAJI: J1.611.700E
ATOM        13
            1   C1b C    19.6134  -15.1516
            2   C5a C    18.3909  -15.8622
            3   C5a C    19.6326  -13.6921
            4   C2b C    17.1874  -15.1644
            5   O5a O    18.3909  -17.2511
            6   C6a C    20.8488  -13.0137
            7   O5a O    18.4356  -12.9752
            8   C2b C    15.9777  -15.8622
            9   O6a O    22.0395  -13.7306
            10  O6a O    20.8616  -11.6883
            11  C6a C    15.9840  -17.2576
            12  O6a O    14.7742  -17.9488
            13  O6a O    17.1874  -17.9488
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C02168                      Compound
NAME        Mefenamic acid
FORMULA     C15H15NO2
MASS        241.1103
REMARK      Same as: D00151
ENZYME      1.14.99.1 (I)
DBLINKS     CAS: 61-68-7
            PubChem: 5243
            NIKKAJI: J2.344B
ATOM        18
            1   C8x C    16.5885  -16.4952
            2   C8y C    16.5885  -15.0954
            3   C8y C    15.3763  -14.3954
            4   C8x C    14.1639  -15.0954
            5   C8x C    14.1639  -16.4952
            6   C8x C    15.3763  -17.1951
            7   C6a C    15.3763  -12.9956
            8   O6a O    14.1633  -12.2953
            9   O6a O    16.5878  -12.2961
            10  N1b N    17.8008  -14.3954
            11  C8y C    19.0137  -15.0958
            12  C8x C    19.0137  -16.4952
            13  C8x C    20.2260  -17.1951
            14  C8x C    21.4384  -16.4952
            15  C8y C    21.4384  -15.0958
            16  C8y C    20.2260  -14.3958
            17  C1a C    20.2261  -12.9956
            18  C1a C    22.6530  -14.3944
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     7   9 1
            10    2  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   11  16 2
            18   16  17 1
            19   15  18 1
///
ENTRY       C02170                      Compound
NAME        Methylmalonate;
            Methylmalonic acid
FORMULA     C4H6O4
MASS        118.0266
REACTION    R02764 R03383 R03869 R03870 R03871 R03872
PATHWAY     ko00240  Pyrimidine metabolism
            ko00280  Valine, leucine and isoleucine degradation
            ko00640  Propanoate metabolism
ENZYME      1.2.1.3         1.2.3.1         3.1.2.17        3.5.2.1
DBLINKS     CAS: 516-05-2
            PubChem: 5245
            ChEBI: 30860
            PDB-CCD: DXX
            3DMET: B00395
            NIKKAJI: J6.302I
ATOM        8
            1   C1c C    19.0062  -14.7994
            2   C6a C    19.0505  -16.1938
            3   C6a C    17.8175  -14.0734
            4   C1a C    20.2334  -14.1246
            5   O6a O    17.8169  -16.8685
            6   O6a O    20.2522  -16.9263
            7   O6a O    16.5902  -14.7416
            8   O6a O    17.8432  -12.6725
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
///
ENTRY       C02171                      Compound
NAME        Mononucleotide
FORMULA     C5H10O7PR
REACTION    R00056
ENZYME      3.6.1.9
DBLINKS     PubChem: 5246
            ChEBI: 29075
ATOM        14
            1   P1b P    -1.8138    0.0276
            2   O2b O    -1.0035    0.0241
            3   O1c O    -2.6207    0.0276
            4   O1c O    -1.8138   -0.7828
            5   O1c O    -1.8138    0.8310
            6   C1b C    -0.4034    0.5621
            7   C1y C     0.3621    0.3069
            8   C1y C     0.6069   -0.4655
            9   O2x O     1.0103    0.7759
            10  C1y C     1.4172   -0.4655
            11  O1a O     0.1310   -1.1172
            12  C1y C     1.6690    0.3069
            13  O1a O     1.8931   -1.1172
            14  R   R     2.3862    1.0897
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1
///
ENTRY       C02172                      Compound
NAME        N-Acetylisatin
FORMULA     C10H7NO3
MASS        189.0426
REACTION    R03873
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.7.3.2
DBLINKS     PubChem: 5247
            ChEBI: 16050
            3DMET: B00396
            NIKKAJI: J6.554D
ATOM        14
            1   C8y C    17.8338  -14.6268
            2   C8y C    17.8338  -13.2856
            3   N1y N    18.9922  -15.2974
            4   C8x C    16.6694  -15.3036
            5   C5x C    20.1504  -13.2856
            6   C8x C    16.6694  -12.6210
            7   C5x C    20.1504  -14.6268
            8   C5a C    18.9922  -16.6966
            9   C8x C    15.5232  -14.6268
            10  O5x O    21.0894  -12.3468
            11  C8x C    15.5232  -13.2856
            12  O5x O    21.3028  -15.2852
            13  C1a C    20.1444  -17.3610
            14  O5a O    17.7060  -17.4310
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 2
            12    8  13 1
            13    8  14 2
            14    5   7 1
            15    9  11 1
///
ENTRY       C02173                      Compound
NAME        N-Acylmuramate
FORMULA     C10H16NO8R
DBLINKS     PubChem: 5248
ATOM        20
            1   C1y C    36.8224  -22.7381
            2   C1y C    38.0454  -22.0272
            3   C1y C    35.6187  -22.0272
            4   O2a O    36.8160  -24.2037
            5   C1y C    38.0454  -20.6186
            6   N1b N    39.2491  -22.7189
            7   C1y C    35.6187  -20.6186
            8   O1a O    34.4085  -22.7189
            9   C1c C    35.6122  -24.8951
            10  O2x O    36.8224  -19.9208
            11  O1a O    39.1793  -19.9208
            12  C5a C    39.2554  -24.1147
            13  C1b C    34.4085  -19.9208
            14  C6a C    35.5679  -26.1310
            15  C1a C    34.4085  -24.1973
            16  O5a O    38.0517  -24.8125
            17  R   R    40.4593  -24.8063
            18  O1a O    34.4085  -18.5313
            19  O6a O    34.3259  -26.9762
            20  O6a O    36.8160  -26.9827
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1 #Up
            15   12  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20    7  10 1
///
ENTRY       C02174                      Compound
NAME        Oligophosphate
FORMULA     (P2H2O6)n
REACTION    R00001
ENZYME      3.6.1.10
DBLINKS     PubChem: 5249
ATOM        10
            1   P1b P    17.2200  -17.5700
            2   O2c O    18.6200  -17.5700
            3   P1b P    20.0200  -17.5700
            4   O1c O    15.8200  -17.5700
            5   Z   *    13.8600  -17.5700
            6   Z   *    22.2600  -17.5700
            7   O1c O    17.2200  -16.1700
            8   O1c O    20.0200  -16.1700
            9   O1c O    17.2200  -18.9700
            10  O1c O    20.0200  -18.9700
BOND        9
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1
            5     3   6 1
            6     1   7 1
            7     3   8 1
            8     1   9 2
            9     3  10 2
BRACKET     1    15.0500  -18.4800   15.0500  -16.8000
            1    20.9300  -16.8000   20.9300  -18.4800
            1  n
  ORIGINAL  1    1   2   3   4   7   8   9  10
  REPEAT    1
///
ENTRY       C02179                      Compound
NAME        Peptidyl amide
FORMULA     C2H5N2OR(C2H2NOR)n
REACTION    R03874
ENZYME      4.3.2.5
DBLINKS     PubChem: 5251
ATOM        11
            1   N1a N    17.0100  -12.4600
            2   C1c C    18.2000  -11.7600
            3   C5a C    19.4600  -12.4600
            4   N1b N    20.6500  -11.7600
            5   C1c C    22.2600  -12.4600
            6   C5a C    23.4500  -11.7600
            7   N1a N    24.7100  -12.4600
            8   O5a O    23.4500  -10.3600
            9   R   R    22.2600  -13.8600
            10  R   R    18.1828  -10.3601
            11  O5a O    19.4772  -13.8599
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     5   9 1 #Down
            9     2  10 1 #Up
            10    3  11 2
BRACKET     1    18.9700  -13.1600   18.9700  -10.9900
            1    22.6100  -10.9200   22.6100  -13.1600
            1  n
  ORIGINAL  1    3   4   5   9  11
  REPEAT    1
///
ENTRY       C02180                      Compound
NAME        Phenylsulfate;
            Phenol sulfate
FORMULA     C6H6O4S
MASS        173.9987
DBLINKS     CAS: 937-34-8
            PubChem: 5252
            ChEBI: 27905
            3DMET: B00397
            NIKKAJI: J32.910J
ATOM        11
            1   C8y C    17.8588  -15.0259
            2   O2a O    17.8588  -13.6351
            3   C8x C    16.6541  -15.7245
            4   C8x C    19.0830  -15.7245
            5   S4a S    19.0636  -12.9302
            6   C8x C    16.6541  -17.1343
            7   C8x C    19.0830  -17.1343
            8   O1d O    20.2622  -12.2253
            9   O1d O    19.7686  -14.1351
            10  O1d O    18.3587  -11.7318
            11  C8x C    17.8588  -17.8456
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     5  10 2
            10    6  11 2
            11    7  11 1
///
ENTRY       C02181                      Compound
NAME        Phenoxyacetate;
            Phenoxyacetic acid
FORMULA     C8H8O3
MASS        152.0473
DBLINKS     CAS: 122-59-8
            PubChem: 5253
            ChEBI: 8075
            NIKKAJI: J5.358I
ATOM        11
            1   C8y C    17.2525  -14.4318
            2   O2a O    17.2460  -13.0356
            3   C8x C    16.0483  -15.1301
            4   C8x C    18.4759  -15.1301
            5   C1b C    18.4502  -12.3373
            6   C8x C    16.0483  -16.5328
            7   C8x C    18.4759  -16.5328
            8   C6a C    19.6608  -13.0292
            9   C8x C    17.2525  -17.2502
            10  O6a O    19.6608  -14.4255
            11  O6a O    20.8650  -12.3247
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    7   9 1
///
ENTRY       C02183                      Compound
NAME        Phloroglucinol;
            1,3,5-Benzenetriol;
            1,3,5-Trihydroxybenzene
FORMULA     C6H6O3
MASS        126.0317
REMARK      Same as: D00152
REACTION    R02901 R04297 R05308
PATHWAY     ko00632  Benzoate degradation via CoA ligation
ENZYME      1.3.1.57        1.97.1.2        3.7.1.4
DBLINKS     CAS: 108-73-6
            PubChem: 5254
            ChEBI: 16204
            KNApSAcK: C00002665
            3DMET: B00398
            NIKKAJI: J2.866E
ATOM        9
            1   C8y C    17.2005  -16.1739
            2   C8x C    17.2005  -14.7661
            3   C8x C    18.4037  -16.8844
            4   O1a O    15.9908  -16.8651
            5   C8y C    18.4037  -14.0684
            6   C8y C    19.6260  -16.1739
            7   C8x C    19.6260  -14.7661
            8   O1a O    18.4037  -12.6796
            9   O1a O    20.8355  -16.8651
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6   7 2
///
ENTRY       C02184                      Compound
NAME        Plastoquinal-9
FORMULA     C63H98O2
MASS        886.7567
DBLINKS     PubChem: 5255
            NIKKAJI: J2.735.621D
ATOM        65
            1   C2y C    -4.0000    0.2690
            2   C5x C    -4.7207   -0.1517
            3   C2x C    -4.0000    1.1069
            4   C1b C    -3.2862   -0.1448
            5   C2y C    -5.4379    0.2690
            6   O5x O    -4.7241   -0.9759
            7   C1y C    -4.7207    1.5172
            8   C2b C    -2.5690    0.2690
            9   C2y C    -5.4379    1.1069
            10  C1a C    -6.1552   -0.1414
            11  O1a O    -4.7241    2.3448
            12  C2c C    -1.8552   -0.1414
            13  C1a C    -6.1552    1.5172
            14  C1b C    -1.1414    0.2793
            15  C1a C    -1.8552   -0.9586
            16  C1b C    -0.2931   -0.1310
            17  C2b C     0.4207    0.2828
            18  C2c C     1.1379   -0.1276
            19  C1b C     1.8483    0.2862
            20  C1a C     1.1414   -0.9552
            21  C1b C    -0.2931   -0.1310
            22  C2b C     0.4207    0.2828
            23  C2c C     1.1379   -0.1276
            24  C1b C     1.8483    0.2862
            25  C1a C     1.1414   -0.9552
            26  C1b C    -0.2931   -0.1310
            27  C2b C     0.4207    0.2828
            28  C2c C     1.1379   -0.1276
            29  C1b C     1.8483    0.2862
            30  C1a C     1.1414   -0.9552
            31  C1b C    -0.2931   -0.1310
            32  C2b C     0.4207    0.2828
            33  C2c C     1.1379   -0.1276
            34  C1b C     1.8483    0.2862
            35  C1a C     1.1414   -0.9552
            36  C1b C    -0.2931   -0.1310
            37  C2b C     0.4207    0.2828
            38  C2c C     1.1379   -0.1276
            39  C1b C     1.8483    0.2862
            40  C1a C     1.1414   -0.9552
            41  C1b C    -0.2931   -0.1310
            42  C2b C     0.4207    0.2828
            43  C2c C     1.1379   -0.1276
            44  C1b C     1.8483    0.2862
            45  C1a C     1.1414   -0.9552
            46  C1b C    -0.2931   -0.1310
            47  C2b C     0.4207    0.2828
            48  C2c C     1.1379   -0.1276
            49  C1b C     1.8483    0.2862
            50  C1a C     1.1414   -0.9552
            51  C1b C    -0.2931   -0.1310
            52  C2b C     0.4207    0.2828
            53  C2c C     1.1379   -0.1276
            54  C1b C     1.8483    0.2862
            55  C1a C     1.1414   -0.9552
            56  C1b C    -0.2931   -0.1310
            57  C2b C     0.4207    0.2828
            58  C2c C     1.1379   -0.1276
            59  C1b C     1.8483    0.2862
            60  C1a C     1.1414   -0.9552
            61  C1b C     2.7483   -0.1276
            62  C2b C     3.4586    0.2897
            63  C2c C     4.1793   -0.1241
            64  C1a C     4.8897    0.2897
            65  C1a C     4.1793   -0.9483
BOND        65
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 2
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   41  42 1
            42   42  43 2
            43   43  44 1
            44   43  45 1
            45   44  46 1
            46   46  47 1
            47   47  48 2
            48   48  49 1
            49   48  50 1
            50   49  51 1
            51   51  52 1
            52   52  53 2
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   56  57 1
            57   57  58 2
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   61  62 1
            62   62  63 2
            63   63  64 1
            64   63  65 1
            65    7   9 1
BRACKET     1    -0.7310   -0.3724   -0.7310    0.5379
            1     2.2483    0.5379    2.2483   -0.3724
            1  9
  ORIGINAL  1   16  17  18  19  20
  REPEAT    1   21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36
            1   37  38  39  40  41  42  43  44  45  46  47  48  49  50  51  52
            1   53  54  55  56  57  58  59  60
///
ENTRY       C02185                      Compound
NAME        Plastoquinol-1
FORMULA     C13H18O2
MASS        206.1307
REMARK
REACTION    R03817
PATHWAY     ko00195  Photosynthesis
            ko01100  Metabolic pathways
ENZYME      1.10.99.1
DBLINKS     PubChem: 5256
            ChEBI: 16323
            3DMET: B04841
            NIKKAJI: J2.735.622B
ATOM        15
            1   C8y C    21.7443  -22.0219
            2   C8y C    20.5213  -22.7364
            3   C8x C    21.7443  -20.6059
            4   C1b C    22.9606  -22.7170
            5   C8y C    19.3049  -22.0219
            6   O1a O    20.5150  -24.1395
            7   C8y C    20.5213  -19.9045
            8   C2b C    24.1708  -22.0155
            9   C8y C    19.3049  -20.6059
            10  C1a C    18.0885  -22.7170
            11  O1a O    20.5150  -18.5779
            12  C2c C    25.3872  -22.7170
            13  C1a C    18.0948  -19.9045
            14  C1a C    26.5973  -22.0155
            15  C1a C    25.3872  -24.1137
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    8  12 2
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15    7   9 2
///
ENTRY       C02186                      Compound
NAME        Prolyl-peptide
FORMULA     C7H11N2O3R
DBLINKS     PubChem: 5257
ATOM        13
            1   C1y C    16.2267  -15.4527
            2   C5a C    16.2205  -14.0529
            3   C1x C    15.1339  -16.2203
            4   N1x N    17.3011  -16.2386
            5   N1b N    17.5000  -13.3482
            6   O5a O    15.0848  -13.4022
            7   C1x C    15.5146  -17.5181
            8   C1x C    16.8592  -17.5033
            9   C1c C    19.7496  -13.3482
            10  C6a C    20.4126  -14.5145
            11  R   R    20.4126  -12.1939
            12  O6a O    19.7434  -15.6688
            13  O6a O    21.7449  -14.5208
BOND        13
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     9  10 1 #Up
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13    7   8 1
///
ENTRY       C02188                      Compound
NAME        Protein lysine;
            Peptidyl-L-lysine
FORMULA     C7H13N3O2R2
REACTION    R03376 R03875 R03876
PATHWAY     ko00310  Lysine degradation
ENZYME      1.14.11.4       2.1.1.43        2.1.1.59        2.1.1.60
            6.3.2.19
DBLINKS     PubChem: 5259
ATOM        14
            1   C1c C    24.5051  -27.0088
            2   C5a C    23.2946  -27.7105
            3   N1b N    24.5051  -25.6112
            4   C1b C    25.7154  -27.7105
            5   N1b N    22.0781  -27.0088
            6   O5a O    23.2946  -29.1082
            7   C5a C    23.2946  -24.9095
            8   C1b C    26.9259  -27.0088
            9   R   R    20.8676  -27.7105
            10  O5a O    22.0781  -25.6112
            11  R   R    23.2946  -23.5119
            12  C1b C    28.1364  -27.7105
            13  C1b C    29.3528  -27.0088
            14  N1a N    30.5633  -27.7105
BOND        13
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
///
ENTRY       C02189                      Compound
NAME        Protein serine;
            Protein L-serine
FORMULA     C4H6N2O3R2
REACTION    R03356 R04072 R04527 R05907 R05925 R06140 R07620
PATHWAY     ko00512  O-Glycan biosynthesis
            ko00532  Glycosaminoglycan biosynthesis - chondroitin sulfate
            ko01100  Metabolic pathways
ENZYME      2.4.1.41        2.4.1.109       2.4.2.26        2.4.2.33
            3.2.1.97
DBLINKS     PubChem: 5260
ATOM        11
            1   C1c C     0.5241   -0.2241
            2   C5a C    -0.1966   -0.6414
            3   N1b N     0.5241    0.6034
            4   C1b C     1.2379   -0.6414
            5   N1b N    -0.9138   -0.2241
            6   O5a O    -0.1966   -1.4724
            7   C5a C    -0.1966    1.0172
            8   O1a O     1.9552   -0.2241
            9   R   R    -1.6310   -0.6414
            10  O5a O    -0.1966    1.8448
            11  R   R    -0.9138    0.6034
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C02191                      Compound
NAME        Protoporphyrin;
            Protoporphyrin IX;
            Porphyrinogen IX
FORMULA     C34H34N4O4
MASS        562.258
REACTION    R00310 R03222 R03877
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.3.4         4.99.1.1        6.6.1.1
DBLINKS     CAS: 553-12-8
            PubChem: 5261
            ChEBI: 15430
            KNApSAcK: C00007370
            3DMET: B00399
            NIKKAJI: J136.582G J15.490C
ATOM        42
            1   C8y C    26.3521  -20.1555
            2   C8x C    25.0812  -20.7047
            3   N4x N    26.4534  -18.7657
            4   C8y C    27.7116  -20.6750
            5   C8y C    23.7813  -20.1800
            6   C8y C    27.7942  -18.4511
            7   C8y C    28.5345  -19.6193
            8   C8y C    22.5469  -20.7995
            9   N5x N    23.5599  -18.8020
            10  C8x C    28.2957  -17.2035
            11  N4x N    23.4584  -15.8198
            12  C8y C    21.5557  -19.8809
            13  C8y C    22.2005  -18.5816
            14  C8y C    27.7826  -15.9573
            15  C8y C    23.6310  -14.4417
            16  C8y C    22.0804  -16.0647
            17  C8x C    21.6457  -17.3530
            18  C8y C    28.4086  -14.6983
            19  N5x N    26.4104  -15.7416
            20  C8y C    22.3860  -13.8518
            21  C8x C    24.8902  -13.7690
            22  C8y C    21.4253  -14.8474
            23  C8y C    27.4188  -13.7376
            24  C8y C    26.1912  -14.3824
            25  C2b C    22.3672  -12.4436
            26  C1a C    20.0298  -14.8474
            27  C1a C    27.4071  -12.3362
            28  C2a C    23.5793  -11.7363
            29  C2b C    29.7925  -14.6757
            30  C1b C    27.7447  -22.1536
            31  C1b C    28.9366  -22.9178
            32  C6a C    28.9072  -24.3881
            33  O6a O    30.1693  -25.1523
            34  O6a O    27.6157  -25.1015
            35  C1b C    22.5549  -22.1786
            36  C1b C    21.2669  -22.8170
            37  C6a C    21.2749  -24.1961
            38  O6a O    19.9868  -24.8347
            39  O6a O    22.3681  -24.9368
            40  C1a C    20.0793  -19.8769
            41  C1a C    29.8778  -19.6124
            42  C2a C    30.5299  -15.9067
BOND        46
            1    11  15 1
            2    11  16 1
            3    13  17 2
            4    14  18 1
            5    14  19 2
            6    15  20 2
            7    15  21 1
            8    16  22 2
            9    18  23 2
            10   19  24 1
            11   20  25 1
            12   22  26 1
            13   23  27 1
            14    6   7 1
            15   12  13 1
            16   16  17 1
            17   20  22 1
            18   21  24 2
            19   23  24 1
            20   25  28 2
            21   18  29 1
            22    1   2 2
            23    4  30 1
            24    1   3 1
            25   30  31 1
            26    1   4 1
            27   31  32 1
            28    2   5 1
            29   32  33 2
            30    3   6 1
            31   32  34 1
            32    4   7 2
            33    8  35 1
            34    5   8 1
            35   35  36 1
            36    5   9 2
            37   36  37 1
            38    6  10 2
            39   37  38 1
            40    8  12 2
            41   37  39 2
            42    9  13 1
            43   12  40 1
            44   10  14 1
            45    7  41 1
            46   29  42 2
///
ENTRY       C02193                      Compound
NAME        Pyruvate oxime
FORMULA     C3H5NO3
MASS        103.0269
REACTION    R03796
ENZYME      2.6.3.1
DBLINKS     PubChem: 5262
            ChEBI: 15730
            NIKKAJI: J697.343D
ATOM        7
            1   C2c C    17.8379  -14.8646
            2   C6a C    18.9921  -15.5276
            3   N2b N    17.8379  -13.4563
            4   C1a C    16.6837  -15.5276
            5   O6a O    18.9921  -16.9358
            6   O6a O    20.1523  -14.8646
            7   O1b O    19.3542  -12.6336
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C02195                      Compound
NAME        Steryl sulfate
FORMULA     C17H28O4S
MASS        328.1708
DBLINKS     PubChem: 5263
            NIKKAJI: J2.735.632J
ATOM        22
            1   C1y C    19.9705  -13.7549
            2   C1y C    21.1803  -14.4542
            3   C1y C    18.7670  -14.4606
            4   C1x C    19.9578  -12.3497
            5   C1y C    22.3965  -13.7423
            6   C1x C    21.1930  -15.8531
            7   C1y C    18.7670  -15.8468
            8   C1x C    17.5697  -13.7737
            9   C1x C    21.1741  -11.6439
            10  C1y C    22.4028  -12.3370
            11  C1x C    23.7260  -14.1706
            12  C1x C    19.9831  -16.5400
            13  C1x C    17.5697  -16.5462
            14  C1x C    16.3788  -14.4606
            15  C1x C    23.7386  -11.9149
            16  C1x C    24.5515  -13.0554
            17  C1y C    16.3788  -15.8468
            18  O2a O    15.1879  -16.5274
            19  S4a S    13.6820  -16.5021
            20  O1d O    12.2382  -16.5021
            21  O1d O    13.6182  -15.1347
            22  O1d O    13.6820  -17.9130
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   19  22 2
            22    7  12 1
            23    9  10 1
            24   14  17 1
            25   15  16 1
///
ENTRY       C02196                      Compound
NAME        Tertiary amine
FORMULA     NR3
DBLINKS     PubChem: 5264
            ChEBI: 32876
ATOM        4
            1   N1c N     0.0276   -0.0103
            2   R   R    -0.7897    0.4345
            3   R   R     0.0276   -0.8310
            4   R   R     0.7345    0.4103
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       C02197                      Compound
NAME        Testolactone
FORMULA     C19H24O3
MASS        300.1725
REMARK      Same as: D00153
DBLINKS     CAS: 968-93-4
            PubChem: 5265
            ChEBI: 9460
            LipidBank: SST0302
            NIKKAJI: J7.201J
ATOM        22
            1   C1y C    24.3153  -17.9421
            2   C1z C    23.0901  -18.6479
            3   C1y C    25.5171  -18.6479
            4   C1x C    24.3153  -16.5419
            5   C2y C    23.0901  -20.0656
            6   C2x C    21.8766  -17.9421
            7   C1a C    23.0901  -17.3295
            8   C1y C    26.7248  -17.9653
            9   C1x C    25.5171  -20.0656
            10  C1x C    25.5171  -15.8768
            11  C1x C    24.3153  -20.7657
            12  C2x C    21.8766  -20.7657
            13  C2x C    20.6690  -18.6479
            14  C1z C    26.7248  -16.5943
            15  C1x C    27.9384  -18.6713
            16  C5x C    20.6690  -20.0656
            17  O7x O    27.9267  -15.8942
            18  C1a C    26.7248  -15.1533
            19  C1x C    29.1460  -17.9945
            20  C7x C    29.1460  -16.5943
            21  O6a O    30.3535  -15.8942
            22  O5x O    19.4596  -20.7623
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    8  14 1
            14    8  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   17  20 1
            20   20  21 2
            21    9  11 1
            22   10  14 1
            23   13  16 1
            24   19  20 1
            25   16  22 2
///
ENTRY       C02198                      Compound
NAME        Thromboxane A2;
            (5Z,13E)-(15S)-9alpha,11alpha-Epoxy-15-hydroxythromboxa-5,13-
            dienoate;
            (5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13-
            dien-1-oic acid;
            TXA2
FORMULA     C20H32O5
MASS        352.225
REMARK
COMMENT     eicosanois
REACTION    R02268 R03878
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
            map07034  Eicosanoids
ENZYME      5.3.99.5
DBLINKS     CAS: 57576-52-0
            PubChem: 5266
            ChEBI: 15627
            LIPIDMAPS: LMFA03030001
            LipidBank: XPR2001
            3DMET: B01544
            NIKKAJI: J40.890E
ATOM        25
            1   C1y C    13.3808  -12.8019
            2   C1y C    14.5810  -13.4905
            3   C1x C    12.1870  -13.4905
            4   O2x O    13.3746  -14.1853
            5   C1y C    14.5810  -14.8801
            6   C1b C    15.7875  -12.7830
            7   C1y C    12.1870  -14.8801
            8   O2x O    13.3808  -15.5812
            9   C2b C    15.7939  -15.5749
            10  C2b C    17.0003  -13.4778
            11  C2b C    17.0066  -14.8548
            12  C2b C    18.3711  -13.5414
            13  C1c C    18.2068  -15.5244
            14  C1b C    19.5902  -12.7513
            15  C1b C    19.3817  -14.8169
            16  O1a O    18.2259  -16.8951
            17  C1b C    20.7904  -13.4335
            18  C1b C    20.5820  -15.4865
            19  C1b C    21.9716  -12.7325
            20  C1b C    21.7631  -14.7790
            21  C6a C    23.1654  -13.4146
            22  C1b C    23.2348  -15.5244
            23  O6a O    24.3530  -12.7134
            24  O6a O    23.1845  -14.7032
            25  C1a C    24.6626  -14.7601
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    9  11 2
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    7   4 1 #Down
            26    7   8 1
///
ENTRY       C02199                      Compound
NAME        UDP-L-rhamnose
FORMULA     C15H24N2O16P2
MASS        550.0601
REACTION    R03879 R03880 R04900 R06802 R06818 R06820 R06826 R06829
            R07337 R07903 R08022 R08705
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.1.1.-         2.4.1.159       2.4.1.236       2.4.1.-
DBLINKS     PubChem: 5267
            ChEBI: 17454
            3DMET: B04842
            NIKKAJI: J2.432.559H
ATOM        35
            1   C1y C    31.6124  -28.3178
            2   N4y N    32.6820  -26.0904
            3   O2x O    30.4924  -27.4998
            4   C1y C    31.2097  -29.5951
            5   C8y C    31.5053  -25.3857
            6   C8x C    33.8899  -25.3857
            7   C1y C    29.3975  -28.2926
            8   C1y C    29.8442  -29.5951
            9   O1a O    32.0213  -30.7025
            10  N4x N    31.5053  -24.0015
            11  O5x O    30.3161  -26.0652
            12  C8x C    33.8899  -24.0015
            13  C1b C    28.0951  -27.8711
            14  O1a O    29.0388  -30.7087
            15  C8y C    32.6882  -23.3155
            16  O2b O    27.8058  -26.5370
            17  O5x O    32.6882  -21.9501
            18  P1b P    26.4340  -26.5308
            19  O2c O    25.0624  -26.5308
            20  O1c O    26.4340  -25.1654
            21  O1c O    26.4278  -27.9025
            22  P1b P    23.6969  -26.5308
            23  O2b O    22.3253  -26.5308
            24  O1c O    23.6969  -25.1654
            25  O1c O    23.6969  -27.9025
            26  C1y C    21.1362  -27.2104
            27  C1y C    21.1362  -28.5694
            28  O2x O    19.9596  -26.5308
            29  C1y C    19.9596  -29.2615
            30  O1a O    22.3253  -29.2615
            31  C1y C    18.7640  -27.2104
            32  C1y C    18.7640  -28.5694
            33  O1a O    19.9596  -30.6333
            34  C1a C    17.5811  -26.5245
            35  O1a O    17.5875  -29.2615
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Down
            33   31  34 1 #Down
            34   32  35 1 #Up
            35    7   8 1
            36   12  15 1
            37   31  32 1
///
ENTRY       C02200                      Compound
NAME        UDP-glucosamine
FORMULA     C15H25N3O16P2
MASS        565.071
REACTION    R03881
ENZYME      5.1.3.16
DBLINKS     PubChem: 5268
            ChEBI: 13497
            NIKKAJI: J1.019.331A
ATOM        36
            1   C1y C    31.5673  -28.2943
            2   N4y N    32.7040  -26.0729
            3   O2x O    30.4440  -27.4784
            4   C1y C    31.1594  -29.5680
            5   C8y C    31.5306  -25.3702
            6   C8x C    33.9087  -25.3702
            7   C1y C    29.3586  -28.2629
            8   C1y C    29.7977  -29.5680
            9   O1a O    31.9688  -30.6725
            10  N4x N    31.5306  -23.9897
            11  O5x O    30.3446  -26.0416
            12  C8x C    33.9087  -23.9897
            13  C1b C    28.0597  -27.8488
            14  O1a O    29.0009  -30.6789
            15  C8y C    32.7102  -23.3057
            16  O2b O    27.7647  -26.5186
            17  O5x O    32.7040  -22.0077
            18  P1b P    26.4030  -26.5122
            19  O2c O    25.0351  -26.5122
            20  O1c O    26.4030  -25.1505
            21  O1c O    26.3968  -27.8801
            22  P1b P    23.6734  -26.5122
            23  O2b O    22.2992  -26.5060
            24  O1c O    23.6734  -25.1505
            25  O1c O    23.6734  -27.8801
            26  C1y C    21.1132  -27.1837
            27  O2x O    19.9147  -26.4871
            28  C1y C    21.1645  -28.5516
            29  C1y C    18.7162  -27.1711
            30  C1y C    19.8960  -29.2356
            31  N1a N    22.3378  -29.2482
            32  C1y C    18.7162  -28.5516
            33  C1b C    17.5365  -26.4871
            34  O1a O    19.8896  -30.6850
            35  O1a O    17.5365  -29.2292
            36  O1a O    17.5365  -25.1254
BOND        38
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36    7   8 1
            37   12  15 1
            38   30  32 1
///
ENTRY       C02201                      Compound
NAME        Veratraldehyde;
            Veratric aldehyde;
            3,4-Dimethoxybenzaldehyde
FORMULA     C9H10O3
MASS        166.063
REACTION    R04461
ENZYME      1.11.1.14
DBLINKS     CAS: 120-14-9
            PubChem: 5269
            ChEBI: 17098
            3DMET: B00400
            NIKKAJI: J9.907D
ATOM        12
            1   C8y C    19.0096  -15.4728
            2   C8y C    17.7849  -16.1844
            3   C8x C    19.0096  -14.0619
            4   O2a O    20.2152  -16.1653
            5   C8x C    16.5793  -15.4728
            6   O2a O    17.7784  -17.5760
            7   C8y C    17.7849  -13.3631
            8   C1a C    20.2215  -17.5631
            9   C8x C    16.5793  -14.0619
            10  C1a C    16.5728  -18.2748
            11  C4a C    17.7784  -11.9715
            12  O4a O    16.5728  -11.2725
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11   11  12 2
            12    7   9 1
///
ENTRY       C02202                      Compound
NAME        Z-Phe-Phe-CHN2
FORMULA     C25H28N4O
MASS        400.2263
ENZYME      3.4.22.15 (I)
DBLINKS     PubChem: 5270
            NIKKAJI: J2.735.642G
ATOM        30
            1   C1c C    17.7759  -12.9995
            2   C1b C    16.5592  -12.2952
            3   C5a C    18.9809  -12.2952
            4   N1b N    17.7759  -14.4026
            5   C8y C    15.3484  -12.9995
            6   N1b N    20.4017  -13.0695
            7   O5a O    18.9809  -11.0381
            8   C1b C    16.5592  -15.0953
            9   C8x C    15.3484  -14.3967
            10  C8x C    14.1375  -12.2952
            11  C1c C    21.6184  -12.3710
            12  C8y C    16.5592  -16.4924
            13  C8x C    14.1375  -15.0953
            14  C8x C    12.9208  -12.9995
            15  C1b C    22.8294  -13.0755
            16  C1b C    21.6184  -10.9681
            17  C8x C    15.3425  -17.1910
            18  C8x C    17.7702  -17.1910
            19  C8x C    12.9208  -14.3967
            20  C8y C    22.8294  -14.4726
            21  N3a N    22.8351  -10.2752 #+
            22  C8x C    15.3425  -18.5882
            23  C8x C    17.7702  -18.5939
            24  C8x C    21.6184  -15.1653
            25  C8x C    24.0460  -15.1653
            26  N3a N    24.0460  -11.1838 #-
            27  C8x C    16.5535  -19.2868
            28  C8x C    21.6184  -16.5624
            29  C8x C    24.0460  -16.5624
            30  C8x C    22.8294  -17.2668
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10   11   6 1 #Up
            11    8  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   18  23 2
            23   20  24 2
            24   20  25 1
            25   21  26 3
            26   22  27 2
            27   24  28 1
            28   25  29 2
            29   28  30 2
            30   14  19 2
            31   23  27 1
            32   29  30 1
///
ENTRY       C02203                      Compound
NAME        Z-Tyr-Leu-NHOH;
            Benzyloxycarbonyl-Tyr-Leu-NHOH;
            Cbz-Tyr-Leu-NHOH
FORMULA     C23H29N3O6
MASS        443.2056
ENZYME      3.4.24.36 (I)
DBLINKS     PubChem: 5271
            ChEBI: 10099
            NIKKAJI: J2.735.643E
ATOM        32
            1   C8x C    21.2705  -29.1109
            2   C8x C    21.2705  -30.5153
            3   C8x C    22.4643  -31.2175
            4   C8x C    23.7282  -30.5153
            5   C8x C    23.7282  -29.1109
            6   C8y C    22.4643  -28.4087
            7   C1b C    22.4643  -27.0043
            8   O7a O    23.6580  -26.3021
            9   C7a C    23.6580  -24.8977
            10  N1b N    24.8517  -24.1955
            11  O6a O    22.4643  -24.1955
            12  C1c C    24.8517  -22.7911
            13  C5a C    26.0455  -22.0889
            14  C1b C    23.6580  -22.0889
            15  C8y C    23.6580  -20.6845
            16  C8x C    24.8517  -19.9823
            17  C8x C    24.8517  -18.5779
            18  C8y C    23.6580  -17.8757
            19  C8x C    22.3941  -18.5779
            20  C8x C    22.3941  -19.9823
            21  O1a O    23.6580  -16.4713
            22  N1b N    27.2392  -22.7911
            23  O5a O    26.0455  -20.6845
            24  C1c C    28.4330  -22.0889
            25  C1b C    29.6267  -22.7911
            26  C5a C    28.4330  -20.6845
            27  N1b N    29.6267  -19.9823
            28  O5a O    27.2392  -19.9823
            29  C1c C    29.6267  -24.1955
            30  O1b O    29.6267  -18.5779
            31  C1a C    30.8204  -24.8977
            32  C1a C    28.4330  -24.8977
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   12  10 1 #Up
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   18  21 1
            23   13  22 1
            24   13  23 2
            25   24  22 1 #Up
            26   24  25 1
            27   24  26 1
            28   26  27 1
            29   26  28 2
            30   25  29 1
            31   27  30 1
            32   29  31 1
            33   29  32 1
///
ENTRY       C02204                      Compound
NAME        alpha-D-Lyxose
FORMULA     C5H10O5
MASS        150.0528
DBLINKS     PubChem: 5272
            ChEBI: 28543
            PDB-CCD: LDY
            NIKKAJI: J13.197K
ATOM        10
            1   C1y C    18.4403  -15.4824
            2   C1y C    19.6631  -14.7717
            3   C1y C    17.2366  -14.7717
            4   O1a O    18.4403  -16.8781
            5   C1y C    19.6631  -13.3632
            6   O1a O    20.8733  -15.4696
            7   C1x C    17.2366  -13.3632
            8   O1a O    16.0265  -15.4631
            9   O2x O    18.4403  -12.6717
            10  O1a O    20.8668  -12.6652
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7   9 1
///
ENTRY       C02205                      Compound
NAME        alpha-D-Xylose
FORMULA     C5H10O5
MASS        150.0528
DBLINKS     CAS: 6763-34-4
            PubChem: 5273
            ChEBI: 28518
            PDB-CCD: XYS
            NIKKAJI: J8.437I
ATOM        10
            1   C1y C    18.4458  -15.4736
            2   C1y C    19.6608  -14.7665
            3   C1y C    17.2306  -14.7665
            4   O1a O    18.4458  -16.8687
            5   C1y C    19.6608  -13.3714
            6   O1a O    20.8758  -15.4736
            7   C1x C    17.2306  -13.3714
            8   O1a O    16.0350  -15.4736
            9   O2x O    18.4458  -12.6706
            10  O1a O    20.8758  -12.6706
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7   9 1
///
ENTRY       C02206                      Compound
NAME        alpha-Santonin
FORMULA     C15H18O3
MASS        246.1256
REMARK      Same as: D00154
COMMENT     Sesquiterpene lactones: Eudesmanolide
REACTION    R03882 R03883
ENZYME      1.3.1.47
DBLINKS     CAS: 481-06-1
            PubChem: 5274
            ChEBI: 16363
            LIPIDMAPS: LMPR0103190001
            KNApSAcK: C00003364
            3DMET: B01545
            NIKKAJI: J6.172G
ATOM        18
            1   C1y C    24.4328  -17.6154
            2   C2y C    23.2672  -16.9477
            3   C1y C    25.5980  -16.9477
            4   O7x O    24.4509  -18.9994
            5   C1z C    23.2672  -15.6123
            6   C2y C    22.1079  -17.6216
            7   C1x C    25.5860  -15.6001
            8   C1y C    26.7514  -17.6458
            9   C7x C    26.7126  -18.9994
            10  C1x C    24.4206  -14.9325
            11  C2x C    22.1079  -14.9506
            12  C1a C    23.2491  -14.1504
            13  C5x C    20.9606  -16.9477
            14  C1a C    22.1017  -19.0082
            15  C1a C    27.8987  -16.9842
            16  O6a O    27.9306  -19.7834
            17  C2x C    20.9606  -15.6123
            18  O5x O    19.8194  -17.5973
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    6  14 1
            14    8  15 1 #Down
            15    9  16 2
            16   11  17 2
            17   13  18 2
            18    7  10 1
            19    8   9 1
            20   13  17 1
///
ENTRY       C02207                      Compound
NAME        beta-Alanopine;
            N-(D-1-Carboxyethyl)-beta-alanine
FORMULA     C6H11NO4
MASS        161.0688
REACTION    R00906
ENZYME      1.5.1.26
DBLINKS     PubChem: 5275
            ChEBI: 15337
            3DMET: B00401
ATOM        11
            1   N1b N    27.4469  -20.4277
            2   C1c C    25.7959  -19.5838
            3   C1b C    28.6199  -21.0980
            4   C6a C    24.6292  -20.2602
            5   C1a C    25.7959  -18.2369
            6   C1b C    28.6199  -22.4512
            7   O6a O    23.4623  -19.5838
            8   O6a O    24.6292  -21.6132
            9   C6a C    29.7868  -23.1276
            10  O6a O    29.7868  -24.4745
            11  O6a O    30.9537  -22.4512
BOND        10
            1     2   1 1 #Up
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       C02209                      Compound
NAME        beta-D-Mannose
FORMULA     C6H12O6
MASS        180.0634
DBLINKS     PubChem: 5277
            ChEBI: 28563
            PDB-CCD: BMA
            NIKKAJI: J44.949K
ATOM        12
            1   C1y C    -0.5414    0.5276
            2   C1y C    -0.5414   -0.3000
            3   O2x O     0.1690    0.9414
            4   C1b C    -1.2586    0.9414
            5   C1y C     0.1690   -0.7138
            6   O1a O    -1.2586   -0.7138
            7   C1y C     0.8897    0.5276
            8   O1a O    -1.8897    0.4034
            9   C1y C     0.8897   -0.3000
            10  O1a O     0.1690   -1.5414
            11  O1a O     1.6035    0.9414
            12  O1a O     1.6035   -0.7138
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Up
            12    7   9 1
///
ENTRY       C02210            Peptide   Compound
NAME        beta-Endorphin
SEQUENCE    Tyr Gly Gly Phe Met Thr Ser Glu Lys Ser Gln Thr Pro Leu Val Thr
            Leu Phe Lys Asn Ala Ile Ile Lys Asn Ala Tyr Lys Lys Gly Glu
  ORGANISM  Human [HSA:5443]
REMARK
COMMENT     Opioid peptides
            mu-opioid receptor agonist [HSA:4988] [PATH:hsa04080(4988)]
            delta-opioid receptor agonist [HSA:4985] [PATH:hsa04080(4985)]
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
DBLINKS     PubChem: 5278
            NIKKAJI: J39.450E
///
ENTRY       C02211                      Compound
NAME        tRNA precursor
FORMULA     C10H17O10PR2(C5H8O6PR)n
DBLINKS     PubChem: 5279
ATOM        36
            1   C1y C     0.0897   -0.3241
            2   C1y C    -0.1621    0.4448
            3   C1y C     0.9138   -0.3241
            4   O2b O    -0.4069   -1.0138
            5   O2x O     0.4862    0.9172
            6   C1b C    -0.9690    0.7069
            7   C1y C     1.1483    0.4345
            8   O1a O     1.4241   -1.0069
            9   P1b P    -0.4103   -1.8655
            10  O2b O    -1.1517    1.8655
            11  R   R     1.9241    0.6793
            12  O2b O     0.4414   -1.8655
            13  O1c O    -0.4138   -2.7138
            14  O1c O    -1.2621   -1.8621
            15  P1b P    -1.9448    1.8621
            16  C1b C     0.6138   -3.0241
            17  O2b O    -1.9379    2.6586
            18  O1c O    -1.9483    1.0621
            19  O1c O    -2.7414    1.8655
            20  C1y C     1.4241   -3.2862
            21  C1y C    -1.4724    3.3069
            22  C1y C     1.6724   -4.0586
            23  O2x O     2.0724   -2.8207
            24  C1y C    -1.7172    4.0690
            25  C1y C    -0.6483    3.3069
            26  C1y C     2.5000   -4.0586
            27  O1a O     1.1759   -4.7448
            28  C1y C     2.7310   -3.2966
            29  O2x O    -1.0759    4.5414
            30  C1b C    -2.4828    4.3103
            31  C1y C    -0.4103    4.0586
            32  O1a O    -0.1690    2.6586
            33  O1a O     2.9759   -4.7069
            34  R   R     3.5448   -3.0310
            35  O1a O    -3.0759    3.7690
            36  R   R     0.3690    4.2931
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.5000    1.1690   -0.6379    1.1690
            1     0.9310   -2.5517    0.0621   -2.5517
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C02213                      Compound
NAME        (+)-cis-Sabinol
FORMULA     C10H16O
MASS        152.1201
REMARK
REACTION    R03745
ENZYME      1.1.1.228
DBLINKS     CAS: 471-16-9
            PubChem: 5280
            ChEBI: 15387
            KNApSAcK: C00000831
            3DMET: B01546
            NIKKAJI: J12.020K
ATOM        11
            1   C1z C    10.6518  -10.4371
            2   C1y C    11.3415   -9.2405
            3   C1x C    11.3415  -10.0336
            4   C1x C     9.9656  -10.0336
            5   C1c C    10.6380  -11.0405
            6   C2y C    10.6518   -8.8440
            7   C1y C     9.9656   -9.2405
            8   C1a C     9.9415  -11.4164
            9   C1a C    11.3105  -11.4543
            10  C2a C    10.6518   -8.0474
            11  O1a O     9.2725   -8.8336
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1 #Up
            11    2   3 1
            12    6   7 1
///
ENTRY       C02214                      Compound
NAME        (E)-Glutaconate;
            trans-Glutaconate;
            trans-Glutaconic acid;
            Glutaconic acid
FORMULA     C5H6O4
MASS        130.0266
REACTION    R03884
ENZYME      2.8.3.12
DBLINKS     CAS: 628-48-8
            PubChem: 5281
            ChEBI: 15670 36460
            3DMET: B00402
            NIKKAJI: J7.761E
ATOM        9
            1   O6a O    13.3708  -11.2042
            2   C6a C    14.0875  -10.7875
            3   C2b C    14.8042  -11.2042
            4   C2b C    15.5208  -10.7875
            5   C1b C    16.2375  -11.2042
            6   C6a C    16.9542  -10.7875
            7   O6a O    17.6708  -11.2042
            8   O6a O    14.0875   -9.9583
            9   O6a O    16.9542   -9.9583
BOND        8
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 1
            5     6   7 1
            6     3   4 2
            7     2   8 2
            8     6   9 2
///
ENTRY       C02216                      Compound
NAME        1-Methyladenine
FORMULA     C6H7N5
MASS        149.0701
COMMENT     Source: Asterias amurensis [TAX:7602]
REACTION    R03885
ENZYME      3.2.2.13
DBLINKS     CAS: 5142-22-3
            PubChem: 5282
            ChEBI: 18083
            3DMET: B00403
            NIKKAJI: J80.960H
ATOM        11
            1   C8y C    18.9975  -14.7629
            2   C8y C    18.9975  -16.0865
            3   C8y C    17.8482  -14.1131
            4   N5x N    21.2897  -14.7629
            5   N5x N    17.8482  -16.7544
            6   N4x N    20.1406  -16.7544
            7   N4y N    16.7172  -14.7629
            8   N2a N    17.8482  -12.8713
            9   C8x C    21.2897  -16.0865
            10  C8x C    16.7172  -16.0865
            11  C1a C    15.5860  -14.1131
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    7  11 1
            11    6   9 1
            12    7  10 1
///
ENTRY       C02217                      Compound
NAME        10-Oxodecanoate
FORMULA     C10H18O3
MASS        186.1256
REACTION    R03886
ENZYME      1.1.1.66
DBLINKS     PubChem: 5283
            ChEBI: 17130
            3DMET: B00404
            NIKKAJI: J225.032B
ATOM        13
            1   C1b C    19.0166  -15.1113
            2   C1b C    17.8067  -15.8126
            3   C1b C    20.2266  -15.8126
            4   C1b C    16.5904  -15.1113
            5   C1b C    21.4429  -15.1113
            6   C1b C    15.3805  -15.8126
            7   C1b C    22.6528  -15.8126
            8   C1b C    14.1705  -15.1113
            9   C6a C    23.8691  -15.1113
            10  C4a C    12.9542  -15.8126
            11  O6a O    25.0725  -15.8192
            12  O6a O    23.8627  -13.7147
            13  O4a O    11.7443  -15.1113
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 2
///
ENTRY       C02218                      Compound
NAME        2-Aminoacrylate;
            Dehydroalanine
FORMULA     C3H5NO2
MASS        87.032
REACTION    R00590 R03208 R03901 R03953 R08698 R08699
PATHWAY     ko00270  Cysteine and methionine metabolism
ENZYME      1.11.1.8        4.3.1.17        4.4.1.4
DBLINKS     PubChem: 5284
            ChEBI: 17123
            PDB-CCD: DHA
            3DMET: B00405
            NIKKAJI: J80.352I
ATOM        6
            1   C2c C    18.4100  -14.0680
            2   C6a C    18.4100  -15.4720
            3   C2a C    17.1993  -13.3725
            4   N1a N    19.6207  -13.3725
            5   O6a O    17.1929  -16.1675
            6   O6a O    19.6271  -16.1675
BOND        5
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
///
ENTRY       C02220                      Compound
NAME        2-Aminomuconate;
            2-Aminomuconic acid;
            o-Aminomuconate
FORMULA     C6H7NO4
MASS        157.0375
REACTION    R01937 R01938 R03887 R03889
PATHWAY     ko00380  Tryptophan metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.32        1.5.1.-         3.5.99.5
DBLINKS     PubChem: 5285
            ChEBI: 16886
            KNApSAcK: C00007493
            3DMET: B00406
            NIKKAJI: J1.127.187A
ATOM        11
            1   C2b C     7.4917   -6.8417
            2   C2b C     7.4917   -7.8208
            3   C6a C     8.3454   -8.3125
            4   C6a C     9.1907   -7.3833
            5   C2c C     9.1907   -6.8417
            6   C2b C     8.3454   -6.3500
            7   O6a O     8.3433   -9.0746
            8   O6a O     9.0344   -7.9963
            9   O6a O     8.5346   -7.7625
            10  O6a O     9.8510   -7.7625
            11  N1a N     9.8513   -6.4631
BOND        10
            1     6   1 1
            2     3   7 2
            3     1   2 2
            4     3   8 1
            5     2   3 1
            6     4   9 1
            7     4   5 1
            8     4  10 2
            9     5   6 2
            10    5  11 1
///
ENTRY       C02221                      Compound
NAME        2-Cyanopyridine
FORMULA     C6H4N2
MASS        104.0374
DBLINKS     CAS: 100-70-9
            PubChem: 5286
            ChEBI: 27837
            NIKKAJI: J58.011B
ATOM        8
            1   C8y C    18.4506  -15.1086
            2   C8x C    18.4506  -13.7014
            3   N5x N    17.2289  -15.8187
            4   C3b C    19.6532  -15.7994
            5   C8x C    17.2289  -13.0041
            6   C8x C    16.0263  -15.1086
            7   N3a N    20.8620  -16.4904
            8   C8x C    16.0263  -13.7014
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 3
            7     5   8 2
            8     6   8 1
///
ENTRY       C02222                      Compound
NAME        2-Maleylacetate;
            4-Oxohex-2-enedioate;
            Maleylacetate
FORMULA     C6H6O5
MASS        158.0215
REACTION    R02988 R02989 R03891 R03892 R03893 R05236 R05355 R05420
            R06838 R07781 R08120 R08121
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
            ko00362  Benzoate degradation via hydroxylation
            ko00364  Fluorobenzoate degradation
            ko00623  2,4-Dichlorobenzoate degradation
            ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.61        1.3.1.32        1.13.11.37      3.1.1.45
            3.1.1.-
DBLINKS     CAS: 24740-88-3
            PubChem: 5287
            ChEBI: 1184
            KNApSAcK: C00013593
            3DMET: B00407
            NIKKAJI: J847.097I
ATOM        11
            1   C5a C    27.6477  -18.3124
            2   C2b C    26.4377  -17.6110
            3   C1b C    28.8640  -17.6110
            4   O5a O    27.6477  -19.7156
            5   C2b C    26.4377  -16.2144
            6   C6a C    30.0740  -18.3124
            7   C6a C    27.6477  -15.5128
            8   O6a O    31.2840  -17.6110
            9   O6a O    30.0740  -19.7156
            10  O6a O    27.6477  -14.1163
            11  O6a O    28.8577  -16.2209
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 2
            10    7  11 1
///
ENTRY       C02223                      Compound
NAME        2-Methylbutanal;
            2-Methylbutyraldehyde
FORMULA     C5H10O
MASS        86.0732
REACTION    R03894
ENZYME      4.1.1.72
DBLINKS     CAS: 96-17-3
            PubChem: 5288
            ChEBI: 16182
            NIKKAJI: J35.111C
ATOM        6
            1   C1c C    18.4100  -14.4200
            2   C1b C    17.2015  -13.7193
            3   C4a C    19.6185  -13.7193
            4   C1a C    18.4100  -15.8212
            5   C1a C    15.9867  -14.4200
            6   O4a O    20.8333  -14.4900
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
///
ENTRY       C02224                      Compound
NAME        2-Methylcholine
FORMULA     C6H16NO
MASS        118.1232
REACTION    R02398
ENZYME      4.1.1.42
DBLINKS     PubChem: 5289
            ChEBI: 17059
            NIKKAJI: J253.913F
ATOM        8
            1   N1d N    17.2343  -14.8281 #+
            2   C1b C    18.4454  -15.5301
            3   C1a C    15.9533  -15.5301
            4   C1a C    17.2343  -13.4299
            5   C1a C    17.7371  -16.3196
            6   C1c C    19.6564  -14.8281
            7   C1a C    20.9432  -15.5301
            8   O1a O    19.6564  -13.4299
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     6   8 1
///
ENTRY       C02225                      Compound
NAME        2-Methylcitrate;
            2-Hydroxybutane-1,2,3-tricarboxylate;
            (2R,3S)-2-Hydroxybutane-1,2,3-tricarboxylate
FORMULA     C7H10O7
MASS        206.0427
REACTION    R00931 R04424
PATHWAY     ko00640  Propanoate metabolism
ENZYME      2.3.3.5         4.2.1.79
DBLINKS     PubChem: 5290
            ChEBI: 10860 30836
            3DMET: B01547
            NIKKAJI: J363.014E
ATOM        14
            1   C1a C     7.0708  -10.6792
            2   C1c C     7.7875  -11.0875
            3   C1d C     8.5042  -10.6750
            4   C1b C     9.2167  -11.0833
            5   C6a C     9.9333  -10.6708
            6   O6a O    10.6500  -11.0792
            7   O6a O     9.9315   -9.8417
            8   C6a C     8.5024   -9.8458
            9   O1a O     7.7833  -10.2583
            10  C6a C     7.7893  -11.9167
            11  O6a O     7.0716  -12.3349
            12  O6a O     8.5089  -12.3318
            13  O6a O     9.2159   -9.4276
            14  O6a O     7.7828   -9.4307
BOND        13
            1     3   4 1
            2     3   8 1 #Up
            3     3   9 1 #Down
            4     4   5 1
            5     2  10 1 #Up
            6     2   3 1
            7    10  11 1
            8     5   6 1
            9    10  12 2
            10    1   2 1
            11    8  13 1
            12    5   7 2
            13    8  14 2
///
ENTRY       C02226                      Compound
NAME        2-Methylmaleate;
            Citraconate;
            Citraconic acid;
            Methylmaleic acid
FORMULA     C5H6O4
MASS        130.0266
REACTION    R03896 R03897 R03898
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko00660  C5-Branched dibasic acid metabolism
ENZYME      4.2.1.35
DBLINKS     CAS: 498-23-7
            PubChem: 5291
            ChEBI: 17626 30719
            3DMET: B00408
            NIKKAJI: J6.106I
ATOM        9
            1   C2c C    19.7002  -15.4511
            2   C2b C    18.4896  -16.1529
            3   C6a C    19.7002  -14.0535
            4   C1a C    20.9875  -16.1529
            5   C6a C    17.1388  -15.4511
            6   O6a O    20.9175  -13.3580
            7   O6a O    18.4896  -13.3580
            8   O6a O    17.1388  -14.1935
            9   O6a O    15.9280  -16.1594
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C02227                      Compound
NAME        2-Naphthylamine;
            2-Naphthalenamine;
            2-Aminonaphthalene;
            beta-Naphthylamine
FORMULA     C10H9N
MASS        143.0735
COMMENT     carcinogen
DBLINKS     CAS: 91-59-8
            PubChem: 5292
            ChEBI: 27878
            NIKKAJI: J3.925J
ATOM        11
            1   C8y C    17.7991  -14.0509
            2   C8y C    17.7991  -15.4509
            3   C8x C    19.0083  -13.3444
            4   C8x C    16.5836  -13.3636
            5   C8x C    19.0210  -16.1573
            6   C8x C    16.5836  -16.1636
            7   C8y C    20.2300  -14.0446
            8   C8x C    15.3872  -14.0509
            9   C8x C    20.2110  -15.5018
            10  C8x C    15.3872  -15.4509
            11  N1a N    21.4265  -13.3444
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7   9 2
            12    8  10 1
///
ENTRY       C02230                      Compound
NAME        3-Methylguanine;
            2-Amino-3,7-dihydro-3-methyl-6H-purin-6-one
FORMULA     C6H7N5O
MASS        165.0651
DBLINKS     CAS: 2958-98-7
            PubChem: 5294
            ChEBI: 1604
            NIKKAJI: J101.565F
ATOM        12
            1   C8y C    23.1700  -17.6400
            2   C8y C    23.1700  -16.2400
            3   N4y N    24.3600  -18.3400
            4   N4x N    21.8400  -18.1300
            5   C8y C    24.3600  -15.5400
            6   N5x N    21.8400  -15.8200
            7   C8y C    25.5500  -17.6400
            8   C1a C    24.3600  -19.7400
            9   C8x C    21.0000  -16.9400
            10  N5x N    25.5500  -16.2400
            11  O5x O    24.3600  -14.1400
            12  N1a N    26.8100  -18.3400
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    6   9 2
            13    7  10 2
///
ENTRY       C02231                      Compound
NAME        3-Nitroacrylate
FORMULA     C3H3NO4
MASS        117.0062
REACTION    R03900
ENZYME      1.3.1.16
DBLINKS     PubChem: 5295
            ChEBI: 17610
            NIKKAJI: J2.735.653B
ATOM        8
            1   C6a C    20.4950  -14.1794
            2   C2b C    19.4730  -14.7721
            3   O6a O    21.5871  -14.7721
            4   O6a O    20.4950  -12.9996
            5   C2b C    18.4453  -14.1794
            6   N2b N    16.8251  -14.9188 #+
            7   O3a O    16.7715  -16.5770
            8   O3a O    15.4279  -14.0761 #-
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 2
            7     6   8 1
///
ENTRY       C02232                      Compound
NAME        3-Oxoadipyl-CoA;
            beta-Ketoadipyl-CoA
FORMULA     C6H7O4S
MASS        175.0065
REACTION    R00829 R02990 R06941
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00930  Caprolactam degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        2.3.1.16        2.3.1.174       2.8.3.6
DBLINKS     PubChem: 5296
            ChEBI: 15490
            NIKKAJI: J2.735.654K
ATOM        12
            1   C6a C    16.4500  -16.3100
            2   C1b C    17.6624  -15.6100
            3   C1b C    18.8749  -16.3100
            4   C5a C    20.0873  -15.6100
            5   C1b C    21.2997  -16.3100
            6   C5a C    22.5122  -15.6100
            7   S2a S    23.7246  -16.3100
            8   O5a O    22.5122  -14.2103
            9   O5a O    20.0873  -14.2100
            10  Z   CoA   25.1246  -16.3100
            11  O6a O    15.2376  -15.6100
            12  O6a O    16.4500  -17.7100
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     4   9 2
            9     7  10 1
            10    1  11 1
            11    1  12 2
///
ENTRY       C02233                      Compound
NAME        3-Oxopentanoic acid;
            3-Oxopentanoate
FORMULA     C5H8O3
MASS        116.0473
REMARK
DBLINKS     PubChem: 5297
            ChEBI: 27401
            LipidBank: DFA0389
            3DMET: B01548
            NIKKAJI: J206.092B
ATOM        8
            1   C5a C    17.7897  -14.3997
            2   C1b C    19.0074  -13.7039
            3   C1b C    16.5783  -13.7039
            4   O5a O    17.7897  -15.8044
            5   C6a C    20.2188  -14.3997
            6   C1a C    15.3668  -14.3997
            7   O6a O    20.2188  -15.8044
            8   O6a O    21.4303  -13.7039
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
///
ENTRY       C02234                      Compound
NAME        4-Cyanopyridine
FORMULA     C6H4N2
MASS        104.0374
DBLINKS     CAS: 100-48-1
            PubChem: 5298
            NIKKAJI: J39.102F
ATOM        8
            1   C8y C    18.4037  -14.7383
            2   C8x C    17.2070  -14.0317
            3   C8x C    19.6195  -14.0317
            4   C3b C    18.3973  -16.1197
            5   C8x C    17.2070  -12.6313
            6   C8x C    19.6195  -12.6313
            7   N3a N    18.4290  -17.5582
            8   N5x N    18.4037  -11.9376
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 3
            7     5   8 2
            8     6   8 1
///
ENTRY       C02235                      Compound
NAME        4-Nitrocatechol
FORMULA     C6H5NO4
MASS        155.0219
REACTION    R03023 R05265
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
ENZYME      1.14.13.29      1.14.-.-
DBLINKS     CAS: 3316-09-4
            PubChem: 5299
            ChEBI: 16318
            PDB-CCD: 4NC
            NIKKAJI: J205.396I
ATOM        11
            1   C8y C    28.3453  -17.8195
            2   C8x C    29.5106  -17.1388
            3   C8x C    27.1863  -17.1388
            4   N2b N    28.3393  -19.1564 #+
            5   C8y C    29.5106  -15.7896
            6   C8x C    27.1863  -15.7896
            7   O3a O    29.7252  -20.1438
            8   O3a O    26.8685  -20.2285 #-
            9   C8y C    28.3453  -15.1274
            10  O1a O    30.6635  -15.1211
            11  O1a O    28.3393  -13.7905
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    9  11 1
            11    6   9 2
///
ENTRY       C02236                      Compound
NAME        4-Sulfobenzoate;
            4-Sulfobenzoic acid
FORMULA     C7H6O5S
MASS        201.9936
REACTION    R01636 R05272
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
ENZYME      1.2.1.62        1.14.12.8
DBLINKS     CAS: 636-78-2
            PubChem: 5300
            ChEBI: 30789
            3DMET: B00410
            NIKKAJI: J135.893F
ATOM        13
            1   C8y C    28.8808  -18.0220
            2   C8x C    27.6642  -17.3201
            3   C8x C    30.0915  -17.3201
            4   S4a S    28.8866  -19.4199
            5   C8x C    27.6642  -15.9223
            6   C8x C    30.0915  -15.9223
            7   O1d O    28.8992  -21.1209
            8   O1d O    27.6701  -20.1218
            9   O1d O    30.0973  -20.1158
            10  C8y C    28.8808  -15.2205
            11  C6a C    28.8866  -13.8227
            12  O6a O    30.0973  -13.1266
            13  O6a O    27.6701  -13.1208
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13    6  10 2
///
ENTRY       C02237                      Compound
NAME        5-Oxo-D-proline;
            D-Pyroglutamic acid;
            D-5-Pyrrolidone-2-carboxylic acid
FORMULA     C5H7NO3
MASS        129.0426
REACTION    R01583
PATHWAY     ko00471  D-Glutamine and D-glutamate metabolism
ENZYME      4.2.1.48
DBLINKS     CAS: 4042-36-8
            PubChem: 5301
            ChEBI: 16924
            3DMET: B01549
            NIKKAJI: J53.019K
ATOM        9
            1   C1y C    18.2972  -14.3602
            2   N1x N    18.2972  -15.6936
            3   C1x C    17.0151  -13.8090
            4   C6a C    19.4958  -13.6551
            5   C5x C    16.8292  -16.0525
            6   C1x C    16.1370  -14.8218
            7   O6a O    20.7072  -14.3474
            8   O6a O    19.4958  -12.2258
            9   O5x O    16.2716  -17.3281
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5   6 1
///
ENTRY       C02240                      Compound
NAME        5-Valerolactone;
            delta-Valerolactone;
            gamma-Valerolactone
FORMULA     C5H8O2
MASS        100.0524
REACTION    R02554
ENZYME      1.14.13.16
DBLINKS     CAS: 542-28-9
            PubChem: 5303
            ChEBI: 16545
            3DMET: B00411
            NIKKAJI: J6.398C
ATOM        7
            1   C7x C    18.9990  -15.4784
            2   C1x C    18.9990  -14.0726
            3   O7x O    17.7785  -16.1940
            4   O6a O    20.2001  -16.1748
            5   C1x C    17.7785  -13.3826
            6   C1x C    16.5775  -15.4784
            7   C1x C    16.5775  -14.0726
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   7 1
///
ENTRY       C02241                      Compound
NAME        7-Methyladenine
FORMULA     C6H7N5
MASS        149.0701
DBLINKS     PubChem: 5304
            NIKKAJI: J80.029E
ATOM        11
            1   C8y C    18.4422  -14.7739
            2   C8y C    18.4422  -16.0974
            3   N4y N    19.5913  -14.1121
            4   C8y C    17.2932  -14.1242
            5   N5x N    17.2932  -16.7653
            6   N5x N    20.7344  -16.0974
            7   C8x C    20.7344  -14.7739
            8   C1a C    19.5913  -12.8004
            9   N5x N    16.1621  -14.7739
            10  N1a N    17.2932  -12.8125
            11  C8x C    16.1621  -16.0974
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    6   7 2
            12    9  11 1
///
ENTRY       C02242                      Compound
NAME        7-Methylguanine
FORMULA     C6H7N5O
MASS        165.0651
DBLINKS     CAS: 578-76-7
            PubChem: 5305
            ChEBI: 2274
            NIKKAJI: J101.566D
ATOM        12
            1   C8y C    18.9930  -16.3034
            2   C8y C    18.9930  -15.0006
            3   N5x N    17.8619  -16.9607
            4   N5x N    21.2495  -16.3034
            5   C8y C    17.8619  -14.3550
            6   N4y N    20.1183  -14.3489
            7   C8y C    16.7485  -16.3034
            8   C8x C    21.2495  -15.0006
            9   N4x N    16.7485  -15.0006
            10  O5x O    17.8619  -13.1398
            11  C1a C    20.0662  -12.8949
            12  N1a N    15.6292  -16.9430
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    6   8 1
            13    7   9 1
///
ENTRY       C02243                      Compound
NAME        8-Oxocoformycin
FORMULA     C11H14N4O5
MASS        282.0964
REACTION    R03667
ENZYME      1.1.1.235
DBLINKS     PubChem: 5306
            ChEBI: 16299
            NIKKAJI: J2.735.666D
ATOM        20
            1   N4y N    11.5467   -7.4807
            2   C8y C    10.7773   -7.2254
            3   C1y C    11.2424   -8.5579
            4   C8x C    12.0255   -6.8411
            5   C8y C    10.7876   -6.4147
            6   N2x N    10.1301   -7.7258
            7   O2x O    10.5848   -8.0824
            8   C1y C    10.9940   -9.3376
            9   N5x N    11.5639   -6.1766
            10  C5x C    10.1617   -5.9005
            11  C2x C     9.3400   -7.5332
            12  C1y C     9.9203   -8.5579
            13  C1y C    10.1721   -9.3376
            14  O1a O    11.4728   -9.9987
            15  C1x C     9.3682   -6.0613
            16  N1x N     9.0046   -6.7956
            17  C1b C     9.1440   -8.3026
            18  O1a O     9.6932   -9.9987
            19  O1a O     8.5395   -8.8484
            20  O5x O    10.3580   -5.1109
BOND        22
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   12  13 1
            21   15  16 1
            22   10  20 2
///
ENTRY       C02244                      Compound
NAME        Aliphatic amide
COMMENT     generic compound in reaction hierarchy
REACTION    R02826
ENZYME      4.2.1.84
DBLINKS     PubChem: 5307
            ChEBI: 29348
///
ENTRY       C02245                      Compound
NAME        Alkyl sulfenate
FORMULA     HSOR
REACTION    R03901
ENZYME      4.4.1.4
DBLINKS     PubChem: 5308
ATOM        3
            1   S4a S    18.3850  -14.4182
            2   O1d O    19.6703  -15.0107
            3   R   R    17.1748  -15.0910
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C02246                      Compound
NAME        Angiotensinogen;
            Proangiotensin
COMMENT     Angiotensin precursor
            See angiotensinogen (serpin peptidase inhibitor, clade A, member 8)
            [HSA:183]
DBLINKS     PubChem: 5309
///
ENTRY       C02247                      Compound
NAME        Anthranilyl-CoA;
            2-Aminobenzoyl-CoA
FORMULA     C28H41N8O17P3S
MASS        886.1523
REACTION    R00982 R03998 R03999 R05585
PATHWAY     ko00629  Carbazole degradation
            ko00632  Benzoate degradation via CoA ligation
ENZYME      1.4.-.-         1.14.13.40      6.2.1.32
DBLINKS     PubChem: 5310
            ChEBI: 15472
            PDB-CCD: COW
            NIKKAJI: J653.552F
ATOM        57
            1   N4y N     0.3690    2.9000
            2   C1y C     0.0586    1.5966
            3   C8y C    -0.9414    2.9000
            4   C8x C     0.3724    3.6586
            5   C1y C    -0.1690    0.8931
            6   O2x O    -0.5621    2.0448
            7   C8y C    -0.9414    3.6586
            8   N5x N    -1.6000    2.5172
            9   N5x N    -0.2828    4.0379
            10  C1y C    -0.9345    0.8931
            11  O1a O     0.2724    0.2862
            12  C1y C    -1.1724    1.6069
            13  C8y C    -1.6000    4.0345
            14  C8x C    -2.2483    2.9000
            15  O2b O    -1.3172    0.3552
            16  C1b C    -1.8724    1.8276
            17  N5x N    -2.2483    3.6586
            18  N1a N    -1.6000    4.7828
            19  P1b P    -2.1172    0.3586
            20  O2b O    -2.9000    1.3448
            21  O1c O    -2.0586    1.0724
            22  O1c O    -2.8483    0.3414
            23  O1c O    -2.1207   -0.3931
            24  P1b P    -4.0966    1.3310
            25  O2c O    -4.0966   -0.2586
            26  O1c O    -4.0897    2.0897
            27  O1c O    -4.8483    1.3414
            28  P1b P    -4.0931   -1.7862
            29  O2b O    -3.3103   -1.7724
            30  O1c O    -4.1034   -2.6759
            31  O1c O    -4.8448   -1.7724
            32  C1b C    -2.6655   -1.3966
            33  C1d C    -2.0138   -1.7724
            34  C1c C    -1.3655   -1.3966
            35  C1a C    -2.0241   -2.4379
            36  C1a C    -2.0310   -0.9966
            37  C5a C    -0.7138   -1.7724
            38  O1a O    -1.3655   -0.6483
            39  N1b N    -0.0655   -1.3966
            40  O5a O    -0.7138   -2.5241
            41  C1b C     0.5828   -1.7724
            42  C1b C     1.2345   -1.3966
            43  C5a C     1.8828   -1.7724
            44  N1b N     2.5310   -1.3966
            45  O5a O     1.8828   -2.5207
            46  C1b C     3.1828   -1.7724
            47  C1b C     3.8310   -1.3966
            48  S2a S     4.4793   -1.7759
            49  C5a C     5.1276   -1.4000
            50  C8y C     5.7759   -1.7759
            51  O5a O     5.1310   -0.6483
            52  C8y C     6.4345   -1.3966
            53  C8x C     5.7759   -2.5241
            54  C8x C     7.0897   -1.7793
            55  N1a N     6.4345   -0.6448
            56  C8x C     6.4276   -2.9069
            57  C8x C     7.0862   -2.5379
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 2
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   56  57 2
///
ENTRY       C02248                      Compound
NAME        Apocytochrome c
FORMULA     (C4H6N2O2SR2)2
REACTION    R02480
ENZYME      4.4.1.17
DBLINKS     PubChem: 5311
ATOM        22
            1   S1a S    25.6389  -18.9719
            2   C1b C    25.6252  -17.5632
            3   C1c C    24.3856  -16.8632
            4   N1b N    23.1975  -17.5644
            5   C5a C    24.3722  -15.4646
            6   N1b N    23.1282  -14.7617
            7   O5a O    25.5518  -14.7682
            8   C5a C    23.1975  -18.9644
            9   R   R    23.1282  -13.3617
            10  R   R    21.9851  -19.6644
            11  O5a O    24.4099  -19.6644
            12  S1a S    30.9012  -18.9756
            13  C1b C    32.2928  -18.7439
            14  C1c C    32.7836  -17.4345
            15  C5a C    34.1810  -17.2020
            16  N1b N    31.8949  -16.3545
            17  O5a O    35.0816  -18.2967
            18  N1b N    34.6710  -15.8951
            19  C5a C    30.4949  -16.3545
            20  R   R    36.0710  -15.8951
            21  R   R    29.7949  -15.1421
            22  O5a O    29.7949  -17.5669
BOND        20
            1     1   2 1
            2     3   2 1 #Down
            3     3   4 1
            4     3   5 1
            5     5   6 1
            6     5   7 2
            7     4   8 1
            8     6   9 1
            9     8  10 1
            10    8  11 2
            11   12  13 1
            12   14  13 1 #Down
            13   14  15 1
            14   14  16 1
            15   15  17 2
            16   15  18 1
            17   16  19 1
            18   18  20 1
            19   19  21 1
            20   19  22 2
///
ENTRY       C02249                      Compound
NAME        Arachidonyl-CoA;
            Arachidonoyl-CoA;
            (5Z,8Z,11Z,14Z)-Icosatetraenoyl-CoA
FORMULA     C41H66N7O17P3S
MASS        1053.3449
REMARK
REACTION    R01598 R01798 R08183
PATHWAY     ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      3.1.2.2         6.2.1.15
DBLINKS     CAS: 17046-56-9
            PubChem: 5312
            ChEBI: 15514
            LIPIDMAPS: LMFA07050007
            3DMET: B04843
            NIKKAJI: J1.245.388D
ATOM        69
            1   N4y N    -0.9103    2.6241
            2   C1y C    -1.1552    1.5862
            3   C8y C    -1.9517    2.6241
            4   C8x C    -0.9069    3.2276
            5   O2x O    -1.6517    1.9414
            6   C1y C    -1.3379    1.0241
            7   C8y C    -1.9517    3.2276
            8   N5x N    -2.4759    2.3172
            9   N5x N    -1.4310    3.5310
            10  C1y C    -2.1379    1.5931
            11  C1y C    -1.9483    1.0241
            12  O1a O    -0.9862    0.5414
            13  C8y C    -2.4759    3.5241
            14  C8x C    -2.9931    2.6241
            15  C1b C    -2.6966    1.7690
            16  O2b O    -2.2517    0.5966
            17  N5x N    -2.9931    3.2276
            18  N1a N    -2.4793    4.1241
            19  O2b O    -3.5138    1.3828
            20  P1b P    -2.8897    0.6000
            21  P1b P    -4.4655    1.3724
            22  O1c O    -2.8414    1.1690
            23  O1c O    -3.4724    0.5862
            24  O1c O    -2.8931    0.0000
            25  O2c O    -4.4655    0.1103
            26  O1c O    -4.4621    1.9759
            27  O1c O    -5.0655    1.3828
            28  P1b P    -4.4621   -1.1069
            29  O2b O    -3.8414   -1.0966
            30  O1c O    -4.4724   -1.8138
            31  O1c O    -5.0621   -1.0966
            32  C1b C    -3.3241   -0.7966
            33  C1d C    -2.8069   -1.0966
            34  C1c C    -2.2897   -0.7966
            35  C1a C    -2.8138   -1.6276
            36  C1a C    -2.8207   -0.4793
            37  C5a C    -1.7724   -1.0966
            38  O1a O    -2.2897   -0.2000
            39  N1b N    -1.2552   -0.7966
            40  O5a O    -1.7724   -1.6931
            41  C1b C    -0.7379   -1.0966
            42  C1b C    -0.2207   -0.7966
            43  C5a C     0.2931   -1.0966
            44  N1b N     0.8103   -0.7966
            45  O5a O     0.2966   -1.6931
            46  C1b C     1.3276   -1.0966
            47  C1b C     1.8448   -0.7966
            48  S2a S     2.3621   -1.0966
            49  C5a C     2.8517   -0.7552
            50  C1b C     3.4241   -1.1379
            51  O5a O     2.8517   -0.1586
            52  C1b C     3.9793   -0.7552
            53  C1b C     4.6207   -1.1379
            54  C2b C     5.0034   -0.8069
            55  C2b C     5.6000   -0.8138
            56  C1b C     5.9586   -1.1862
            57  C2b C     6.3207   -0.8172
            58  C2b C     6.8793   -0.8103
            59  C1b C     7.2103   -1.3552
            60  C2b C     6.8310   -1.8862
            61  C2b C     6.2931   -1.8828
            62  C1b C     5.9379   -1.5655
            63  C2b C     5.5897   -1.8621
            64  C2b C     4.9759   -1.8690
            65  C1b C     4.5966   -1.5690
            66  C1b C     4.0000   -1.9276
            67  C1b C     3.4793   -1.6379
            68  C1b C     2.9655   -1.9448
            69  C1a C     2.4448   -1.6552
BOND        71
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 2
            55   55  56 1
            56   56  57 1
            57   57  58 2
            58   58  59 1
            59   59  60 1
            60   60  61 2
            61   61  62 1
            62   62  63 1
            63   63  64 2
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69    7   9 1
            70   10  11 1
            71   14  17 1
///
ENTRY       C02251                      Compound
NAME        Artiopeptin III
DBLINKS     PubChem: 5314
///
ENTRY       C02252                      Compound
NAME        Arylhydroxamate
FORMULA     NH2OR
DBLINKS     PubChem: 5315
ATOM        3
            1   N1b N    18.3767  -14.4700
            2   O1b O    19.9211  -15.3978
            3   R   R    16.7222  -15.2162
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C02253                      Compound
NAME        Benzoylagmatine
FORMULA     C12H18N4O
MASS        234.1481
REACTION    R01425
ENZYME      3.5.1.40
DBLINKS     PubChem: 5316
            ChEBI: 16270
            3DMET: B00412
            NIKKAJI: J2.735.677J
ATOM        17
            1   C8y C    14.5888  -15.0936
            2   C5a C    15.7684  -14.4098
            3   C8x C    14.5888  -16.4741
            4   C8x C    13.3904  -14.4160
            5   N1b N    15.7558  -13.0421
            6   O5a O    16.9480  -15.0874
            7   C8x C    13.3904  -17.1704
            8   C8x C    12.2108  -15.0936
            9   C1b C    16.9354  -12.3581
            10  C8x C    12.2108  -16.4741
            11  C1b C    18.1212  -13.0421
            12  C1b C    19.3008  -12.3581
            13  C1b C    20.4866  -13.0421
            14  N1b N    22.1346  -12.3958
            15  C2c C    23.3142  -13.0796
            16  N1a N    24.4938  -12.3958
            17  N2a N    23.3142  -14.4411
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    8  10 1
///
ENTRY       C02255                      Compound
NAME        CDP-acylglycerol;
            1-Acyl-sn-glycero-3-cytidine-5'-diphosphate
FORMULA     C13H20N3O14P2R
REMARK
REACTION    R01798
DBLINKS     PubChem: 5317
            ChEBI: 16371
            LIPIDMAPS: LMGP13050000
ATOM        33
            1   C1y C    33.7183  -23.2807
            2   N4y N    34.5865  -20.9901
            3   O2x O    32.5855  -22.4626
            4   C1y C    33.3029  -24.5707
            5   C8y C    33.3911  -20.2916
            6   C8x C    35.7887  -20.3167
            7   C1y C    31.4780  -23.2618
            8   C1y C    31.9122  -24.5707
            9   O1a O    34.1146  -25.6720
            10  N5x N    33.3911  -18.9261
            11  O5x O    32.2016  -20.9713
            12  C8x C    35.7822  -18.9261
            13  C1b C    30.1753  -22.8590
            14  O1a O    31.1256  -25.6845
            15  C8y C    34.5865  -18.2275
            16  O2b O    28.8036  -22.8590
            17  N1a N    34.5929  -17.0024
            18  P1b P    27.4380  -22.8590
            19  O2c O    26.0662  -22.8590
            20  O1c O    27.4380  -24.2246
            21  O1c O    27.4380  -21.4872
            22  P1b P    24.6942  -22.8590
            23  O2b O    23.3288  -22.8590
            24  O1c O    24.6816  -24.2246
            25  O1c O    24.6942  -21.4872
            26  C1b C    22.1518  -23.5576
            27  C1c C    22.1771  -24.9294
            28  C1b C    21.0003  -25.6342
            29  O1a O    23.3727  -25.5964
            30  O7a O    19.8046  -24.9672
            31  C7a C    19.7859  -23.5954
            32  O6a O    18.5839  -22.9345
            33  R   R    20.9625  -22.8968
BOND        34
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1 #Down
            29   28  30 1
            30   30  31 1
            31   31  32 2
            32   31  33 1
            33    7   8 1
            34   12  15 1
///
ENTRY       C02256                      Compound
NAME        Castanospermine
FORMULA     C8H15NO4
MASS        189.1001
REMARK
COMMENT     indolizidine alkaloids
ENZYME      3.2.1.20 (I)
DBLINKS     CAS: 79831-76-8
            PubChem: 5318
            KNApSAcK: C00002028
            PDB-CCD: CTS
            3DMET: B01550
            NIKKAJI: J52.984B
ATOM        13
            1   N1y N    25.5365  -18.1839
            2   C1y C    25.5804  -16.8703
            3   C1x C    24.4817  -18.8667
            4   C1y C    24.4297  -16.2332
            5   C1y C    23.3243  -18.2293
            6   C1y C    23.2983  -16.9160
            7   O1a O    24.4937  -14.7386
            8   O1a O    22.1596  -18.9184
            9   O1a O    22.0629  -16.2332
            10  C1x C    26.8638  -18.5650
            11  C1x C    27.6149  -17.4870
            12  C1y C    26.8217  -16.4396
            13  O1a O    27.2239  -15.1126
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1 #Down
            8     6   9 1 #Up
            9     5   6 1
            10    1  10 1
            11   10  11 1
            12   11  12 1
            13    2  12 1
            14   12  13 1 #Up
///
ENTRY       C02257                      Compound
NAME        Cereal D-glucan
FORMULA     (C6H10O5)n
DBLINKS     PubChem: 5319
ATOM        13
            1   C1y C    -0.7552    0.3552
            2   O2x O    -0.1103    0.7276
            3   C1x C    -0.7552   -0.3897
            4   C1b C    -1.3897    0.7276
            5   C1y C     0.5345    0.3552
            6   C1y C    -0.1103   -0.7690
            7   Z   *    -2.0172   -1.0241
            8   O1a O    -1.3897    1.4621
            9   C1y C     0.5345   -0.3897
            10  O1a O     1.1690    0.7276
            11  O1a O    -0.1138   -1.5035
            12  O1a O     1.1724   -0.7586
            13  Z   *     2.3586    0.5379
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1
BRACKET     1    -1.3276   -1.1035   -1.3276   -0.2621
            1     1.7621    1.0690    1.7621    0.2276
            1  n
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  11  12
  REPEAT    1
///
ENTRY       C02259                      Compound
NAME        Collagen type X
DBLINKS     PubChem: 5321
///
ENTRY       C02261                      Compound
NAME        D-2-Aminobutyrate;
            D-2-Aminobutyric acid;
            D-2-Aminobutanoic acid;
            (R)-2-Aminobutanoic acid
FORMULA     C4H9NO2
MASS        103.0633
REMARK
DBLINKS     CAS: 2623-91-8
            PubChem: 5323
            ChEBI: 28797
            LIPIDMAPS: LMFA01100043
            3DMET: B01551
            NIKKAJI: J1.815E
ATOM        7
            1   C1c C    18.5306  -15.0566
            2   C6a C    19.8634  -14.5275
            3   C1b C    17.2295  -14.5339
            4   N1a N    18.5178  -16.4150
            5   O6a O    20.9920  -15.3375
            6   O6a O    19.8634  -13.2138
            7   C1a C    15.9796  -15.1460
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C02262                      Compound
NAME        D-Galactosamine;
            D-Chondrosamine;
            2-Amino-2-deoxy-D-galactose
FORMULA     C6H13NO5
MASS        179.0794
REMARK
REACTION    R08367
PATHWAY     ko00052  Galactose metabolism
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.7.1.69
DBLINKS     CAS: 7535-00-4
            PubChem: 5324
            ChEBI: 28328
            3DMET: B04845
            NIKKAJI: J16.141A
ATOM        12
            1   C1y C    24.9796  -14.4386
            2   C1y C    24.9796  -15.8368
            3   O2x O    26.1855  -13.7338
            4   C1b C    23.7737  -13.7338
            5   C1y C    26.1855  -16.5417
            6   O1a O    23.7737  -16.5417
            7   C1y C    27.4031  -14.4386
            8   O1a O    22.7075  -14.6426
            9   C1y C    27.4031  -15.8368
            10  O1a O    26.1913  -17.9399
            11  O1a O    28.6148  -13.7338
            12  N1a N    28.6148  -16.5417
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C02264                      Compound
NAME        D-Glucose oxime
FORMULA     C6H13NO6
MASS        195.0743
DBLINKS     PubChem: 5325
            NIKKAJI: J95.511F
ATOM        13
            1   C1c C    -0.1103   -0.1897
            2   C1c C     0.6069    0.2207
            3   C1c C    -0.8276    0.2207
            4   O1a O    -0.1103   -1.0138
            5   C1c C     1.3276   -0.1897
            6   O1a O     0.6069    1.0483
            7   C2b C    -1.5483   -0.1897
            8   O1a O    -0.8276    1.0483
            9   C1b C     2.0448    0.2207
            10  O1a O     1.3276   -1.0138
            11  N2b N    -2.2655    0.2207
            12  O1a O     2.7586   -0.1897
            13  O1b O    -2.9793   -0.1897
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    9  12 1
            12   11  13 1
///
ENTRY       C02265                      Compound
NAME        D-Phenylalanine;
            D-alpha-Amino-beta-phenylpropionic acid
FORMULA     C9H11NO2
MASS        165.079
REMARK
REACTION    R00686 R01374 R01582 R03903
PATHWAY     ko00360  Phenylalanine metabolism
ENZYME      1.4.99.1        2.3.1.36        2.6.1.21        5.1.1.11
DBLINKS     CAS: 673-06-3
            PubChem: 5326
            ChEBI: 16998
            PDB-CCD: DPN
            3DMET: B01552
            NIKKAJI: J9.200B
ATOM        12
            1   C8y C    26.8063  -15.8547
            2   C1b C    25.5960  -15.1530
            3   C8x C    26.8063  -17.2578
            4   C8x C    28.0224  -15.1530
            5   C1c C    24.3857  -15.8604
            6   C8x C    28.0224  -17.9536
            7   C8x C    29.2327  -15.8547
            8   C6a C    23.1754  -15.1530
            9   N1a N    24.3857  -17.2520
            10  C8x C    29.2327  -17.2578
            11  O6a O    21.9651  -15.8604
            12  O6a O    23.1754  -13.7555
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 2
            10    8  11 1
            11    8  12 2
            12    7  10 1
///
ENTRY       C02266                      Compound
NAME        D-Xylonolactone;
            D-Xylono-1,5-lactone
FORMULA     C5H8O5
MASS        148.0372
REACTION    R01429 R01430 R02427
PATHWAY     ko00040  Pentose and glucuronate interconversions
ENZYME      1.1.1.121       1.1.1.175       1.1.1.179       3.1.1.68
DBLINKS     PubChem: 5327
            ChEBI: 15867
            3DMET: B01553
            NIKKAJI: J2.735.715F
ATOM        10
            1   C1y C    18.4468  -15.4697
            2   C1y C    19.6632  -14.7654
            3   C1y C    17.2365  -14.7782
            4   O1a O    18.4468  -16.8654
            5   C7x C    19.6697  -13.3631
            6   O1a O    20.8669  -15.4632
            7   C1x C    17.2237  -13.3759
            8   O1a O    16.0329  -15.4825
            9   O7x O    18.4403  -12.6651
            10  O6a O    20.8734  -12.6651
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    7   9 1
///
ENTRY       C02267                      Compound
NAME        Deoxycoformycin;
            Pentostatin
FORMULA     C11H16N4O4
MASS        268.1172
REMARK      Same as: D00155
DBLINKS     CAS: 53910-25-1
            PubChem: 5328
            PDB-CCD: DCF
            NIKKAJI: J10.843J
ATOM        19
            1   C1y C    24.9687  -16.6452
            2   C1x C    24.5490  -17.9741
            3   O2x O    23.8496  -15.8059
            4   C1y C    22.7305  -16.6452
            5   C1y C    23.1502  -17.9741
            6   O1a O    22.3109  -19.0931
            7   C1b C    21.4016  -16.1556
            8   O1a O    21.1219  -14.8267
            9   N4y N    26.2976  -16.2255
            10  N2x N    27.3456  -18.5668
            11  C8y C    27.3651  -17.0139
            12  C8y C    28.4118  -16.1922
            13  C1y C    29.9137  -16.5040
            14  C2x C    28.5105  -19.3721
            15  C1x C    30.4494  -17.7520
            16  N1x N    29.8792  -19.0081
            17  N5x N    28.0308  -14.9210
            18  C8x C    26.5754  -14.9185
            19  O1a O    30.7191  -15.3391
BOND        21
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     2   5 1
            6     5   6 1 #Down
            7     4   7 1 #Up
            8     7   8 1
            9     1   9 1 #Up
            10   12  13 1
            11   10  14 2
            12   13  15 1
            13   11  12 2
            14   14  16 1
            15   10  11 1
            16   15  16 1
            17   12  17 1
            18   17  18 2
            19   18   9 1
            20   11   9 1
            21   13  19 1 #Down
///
ENTRY       C02269                      Compound
NAME        Deoxynucleoside;
            2'-Deoxynucleoside;
            2-Deoxy-D-ribosyl-base;
            2-Deoxy-D-ribosyl-base1;
            2-Deoxy-D-ribosyl-base2
FORMULA     C5H9O3R
REACTION    R02751 R02806 R02934 R04168 R05304 R05806 R07341
ENZYME      2.4.2.6         2.7.1.77        2.7.1.145       3.1.3.34
DBLINKS     PubChem: 5329
            ChEBI: 18274
ATOM        9
            1   C1y C    -0.3379    0.2586
            2   C1y C    -0.0897   -0.5276
            3   O2x O     0.3241    0.7379
            4   C1b C    -1.1172    0.5138
            5   C1x C     0.7414   -0.5276
            6   O1a O    -0.5724   -1.1931
            7   C1y C     0.9966    0.2586
            8   O1a O    -1.7310   -0.0379
            9   R   R     1.7828    0.5172
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     7   9 1 #Up
            9     5   7 1
///
ENTRY       C02270                      Compound
NAME        Depurinated DNA;
            Apurinic site in DNA
FORMULA     C5H11O7P(C5H8O5PR)n(C5H8O5PR)n
REACTION    R03904 R07278
ENZYME      2.6.99.1
DBLINKS     PubChem: 5330
ATOM        37
            1   C1y C    19.3200  -23.2400
            2   C1y C    20.7200  -23.2400
            3   C1x C    21.1400  -21.9100
            4   C1y C    20.0200  -21.0700
            5   O2x O    18.9000  -21.9100
            6   O2b O    21.7000  -24.2200
            7   C1b C    18.1300  -23.9400
            8   R   R    19.3200  -19.8800
            9   O2b O    16.7300  -23.9400
            10  P1b P    15.3300  -23.9400
            11  O1c O    15.3300  -25.3400
            12  O1c O    15.3300  -22.5400
            13  O1c O    13.9300  -23.9400
            14  C1y C    27.7200  -23.5200
            15  C1y C    29.1200  -23.5200
            16  C1x C    29.5400  -22.1900
            17  C1y C    28.4200  -21.3500
            18  O2x O    27.3000  -22.1900
            19  O2b O    29.8900  -24.3600
            20  C1b C    26.5300  -24.2200
            21  O2b O    25.1300  -24.2200
            22  P1b P    23.7300  -24.2200
            23  O1c O    23.7300  -25.6200
            24  O1c O    23.7300  -22.8200
            25  C1y C    36.4000  -23.6600
            26  C1y C    37.8000  -23.6600
            27  C1x C    38.2200  -22.3300
            28  C1y C    37.1000  -21.4900
            29  O2x O    35.9800  -22.3300
            30  O1a O    38.7800  -24.6400
            31  C1b C    35.2100  -24.3600
            32  R   R    36.4000  -20.3000
            33  O2b O    33.8100  -24.3600
            34  P1b P    32.4100  -24.3600
            35  O1c O    32.4100  -25.7600
            36  O1c O    32.4100  -22.9600
            37  O1a O    27.7200  -20.1376
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   17  37 1
BRACKET     1    14.9800  -26.6000   14.9800  -19.2500
            1    21.9800  -19.2500   21.9800  -26.6000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12
  REPEAT    1
            2    32.0600  -27.0200   32.0600  -19.6700
            2    39.1300  -19.6700   39.1300  -27.0200
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36
  REPEAT    2
///
ENTRY       C02271                      Compound
NAME        Dichloromethane;
            Methylene chloride;
            Methylene dichloride
FORMULA     CH2Cl2
MASS        83.9534
REMARK      Same as: D02330
REACTION    R00603
ENZYME      4.5.1.3
DBLINKS     CAS: 75-09-2
            PubChem: 5331
            ChEBI: 15767
            3DMET: B00413
            NIKKAJI: J2.389B
ATOM        3
            1   C1b C    18.4800  -15.1003
            2   X   Cl   19.6212  -14.3981
            3   X   Cl   17.1988  -14.3981
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C02272                      Compound
NAME        Diethyl sulfide;
            Ethyl sulfide;
            Ethyl thioether;
            Diethyl thioether
FORMULA     C4H10S
MASS        90.0503
DBLINKS     CAS: 352-93-2
            PubChem: 5332
            ChEBI: 27710
            NIKKAJI: J2.577A
ATOM        5
            1   S2a S    18.4100  -14.4228
            2   C1b C    17.1984  -15.1188
            3   C1b C    19.6216  -15.1188
            4   C1a C    15.9805  -14.4228
            5   C1a C    20.8395  -14.4228
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
///
ENTRY       C02273                      Compound
NAME        Digalacturonate;
            Digalacturonic acid
FORMULA     C12H18O13
MASS        370.0747
REMARK      Same as: G02614
REACTION    R02360 R07413
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko01100  Metabolic pathways
ENZYME      3.2.1.15        3.2.1.67
DBLINKS     CAS: 5894-59-7
            PubChem: 5333
            ChEBI: 33809
            PDB-CCD: AD0
            3DMET: B04846
            NIKKAJI: J506.523B
ATOM        25
            1   C1y C    20.3813  -13.9105
            2   C1y C    20.3813  -12.5150
            3   O2a O    19.0388  -14.7578
            4   C1y C    21.5902  -14.6178
            5   O2x O    21.5902  -11.8142
            6   C6a C    19.1659  -11.8142
            7   C1y C    17.8298  -15.4588
            8   C1y C    22.8119  -13.9105
            9   O1a O    21.5902  -16.0133
            10  C1y C    22.8119  -12.5150
            11  O6a O    19.1723  -10.4123
            12  O6a O    17.9569  -12.5150
            13  O2x O    16.6079  -14.7578
            14  C1y C    17.8298  -16.8543
            15  O1a O    24.0274  -14.6178
            16  O1a O    24.0209  -11.8142
            17  C1y C    15.3989  -15.4588
            18  C1y C    16.6079  -17.5616
            19  O1a O    19.0451  -17.5616
            20  C1y C    15.3989  -16.8543
            21  C6a C    14.1901  -14.7578
            22  O1a O    16.6079  -18.9571
            23  O1a O    14.2030  -17.5616
            24  O6a O    14.1901  -13.3625
            25  O6a O    12.9746  -15.4588
BOND        26
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1 #Up
            22   20  23 1 #Up
            23   21  24 1
            24   21  25 2
            25    8  10 1
            26   18  20 1
///
ENTRY       C02274                      Compound
NAME        Dihydrocoumarin;
            3,4-Dihydrocoumarin
FORMULA     C9H8O2
MASS        148.0524
REACTION    R03692 R05430 R05432
PATHWAY     ko00628  Fluorene degradation
ENZYME      1.14.12.-       3.1.1.35
DBLINKS     CAS: 119-84-6
            PubChem: 5334
            ChEBI: 16151
            3DMET: B00414
            NIKKAJI: J36.832F
ATOM        11
            1   C8y C    -0.1690    0.3138
            2   C8y C    -0.1690   -0.4448
            3   O7x O     0.4931    0.6931
            4   C8x C    -0.8276    0.6966
            5   C1x C     0.4897   -0.8310
            6   C8x C    -0.8276   -0.8207
            7   C7x C     1.0828    0.3000
            8   C8x C    -1.4759    0.3138
            9   C1x C     1.0759   -0.4655
            10  C8x C    -1.4759   -0.4448
            11  O6a O     1.8069    0.6897
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    7   9 1
            12    8  10 1
///
ENTRY       C02277                      Compound
NAME        1-Dodecanol;
            Dodecylalcohol;
            Dodecyl alcohol;
            Lauryl alcohol
FORMULA     C12H26O
MASS        186.1984
REMARK
DBLINKS     CAS: 112-53-8
            PubChem: 5335
            ChEBI: 28878
            KNApSAcK: C00030152
            PDB-CCD: 1DO
            3DMET: B01554
            NIKKAJI: J1.505I
ATOM        13
            1   C1b C    18.4100  -15.0917
            2   C1b C    17.2004  -14.3905
            3   C1b C    19.6196  -14.3905
            4   C1b C    15.9844  -15.0917
            5   C1b C    20.8356  -15.0917
            6   C1b C    14.7748  -14.3905
            7   C1b C    22.0452  -14.3905
            8   C1b C    13.5651  -15.0917
            9   C1b C    23.2549  -15.0917
            10  C1b C    12.3491  -14.3905
            11  C1b C    24.4709  -14.3905
            12  C1a C    11.1395  -15.0917
            13  O1a O    25.6805  -15.0917
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
///
ENTRY       C02278                      Compound
NAME        Dodecylaldehyde;
            Dodecyl aldehyde;
            Dodecanal;
            Lauraldehyde
FORMULA     C12H24O
MASS        184.1827
REMARK
DBLINKS     CAS: 112-54-9
            PubChem: 5336
            LipidBank: DLD0071
            KNApSAcK: C00030644
            3DMET: B01555
            NIKKAJI: J22.116C
ATOM        13
            1   C1b C    18.4100  -15.0917
            2   C1b C    17.2004  -14.3905
            3   C1b C    19.6196  -14.3905
            4   C1b C    15.9844  -15.0917
            5   C1b C    20.8356  -15.0917
            6   C1b C    14.7748  -14.3905
            7   C1b C    22.0452  -14.3905
            8   C1b C    13.5651  -15.0917
            9   C1b C    23.2549  -15.0917
            10  C1b C    12.3491  -14.3905
            11  C4a C    24.4709  -14.3905
            12  C1a C    11.1395  -15.0917
            13  O4a O    25.6805  -15.0917
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 2
///
ENTRY       C02280                      Compound
NAME        GDP-L-galactose
FORMULA     C16H25N5O16P2
MASS        605.0772
REACTION    R00889 R07673 R07678
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.7.-.-         5.1.3.18        5.1.3.-
DBLINKS     PubChem: 5337
            ChEBI: 18038
            KNApSAcK: C00007455
            PDB-CCD: GDC
            3DMET: B01556
            NIKKAJI: J969.615F
ATOM        39
            1   N4y N    26.4680  -13.4672
            2   C8y C    25.1522  -13.0517
            3   C1y C    25.5237  -15.5826
            4   C8x C    27.3431  -12.3717
            5   C8y C    25.1522  -11.6666
            6   N5x N    23.9559  -13.7506
            7   O2x O    24.3904  -14.7641
            8   C1y C    25.1082  -16.8668
            9   N5x N    26.4742  -11.2385
            10  C8y C    23.9559  -10.9803
            11  C8y C    22.7660  -13.0517
            12  C1y C    23.2950  -15.5638
            13  C1y C    23.7355  -16.8668
            14  O1a O    25.9203  -17.8987
            15  N4x N    22.7660  -11.6666
            16  O5x O    23.9497   -9.7541
            17  N1a N    21.7162  -13.6616
            18  C1b C    21.9917  -15.1482
            19  O1a O    22.9486  -17.9113
            20  O2b O    20.7955  -15.8218
            21  P1b P    19.4292  -15.8218
            22  O2c O    18.0568  -15.8218
            23  O1c O    19.4608  -17.1622
            24  O1c O    19.4356  -14.5193
            25  P1b P    16.6905  -15.8218
            26  O2b O    15.3181  -15.8218
            27  O1c O    16.6521  -17.1550
            28  O1c O    16.6269  -14.5193
            29  C1y C    14.1344  -16.5081
            30  O2x O    12.9383  -15.8218
            31  C1y C    14.1344  -17.8743
            32  C1y C    11.7483  -16.5081
            33  C1y C    12.9383  -18.5604
            34  O1a O    15.3181  -18.5604
            35  C1y C    11.7483  -17.8743
            36  C1b C    10.5774  -15.8218
            37  O1a O    12.9383  -19.8567
            38  O1a O    10.5774  -18.5604
            39  O1a O     9.5322  -16.7095
BOND        42
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   32  36 1 #Down
            36   33  37 1 #Down
            37   35  38 1 #Down
            38   36  39 1
            39    5   9 1
            40   11  15 1
            41   12  13 1
            42   33  35 1
///
ENTRY       C02281                      Compound
NAME        Gelatin type IV
DBLINKS     PubChem: 5338
///
ENTRY       C02282                      Compound
NAME        Glutaminyl-tRNA;
            L-Glutaminyl-tRNA(Gln);
            Glutaminyl-tRNA(Gln);
            Gln-tRNA(Gln)
FORMULA     C20H29N7O12PR(C5H8O6PR)n
REACTION    R03652 R03905
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
            ko01100  Metabolic pathways
ENZYME      6.1.1.18        6.3.5.7
DBLINKS     PubChem: 5339
            ChEBI: 29166
ATOM        54
            1   C1c C    17.4018  -19.3945
            2   C1b C    18.1018  -18.9566
            3   C7a C    16.6742  -19.0048
            4   N1a N    17.4259  -20.2186
            5   C1b C    18.8294  -19.3462
            6   O6a O    15.9914  -19.4738
            7   O7a O    16.6428  -18.1807
            8   C5a C    19.5294  -18.9117
            9   N1a N    20.2569  -19.3014
            10  O5a O    19.5435  -18.0876
            11  N4y N    17.1622  -16.1967
            12  C8y C    17.7926  -16.6306
            13  C8x C    17.4484  -15.3733
            14  C8y C    18.5236  -16.0967
            15  N5x N    17.8719  -17.4677
            16  N5x N    18.3030  -15.3768
            17  C8y C    19.2643  -16.4202
            18  C8x C    18.6539  -17.8160
            19  N5x N    19.3608  -17.2988
            20  N1a N    19.9152  -15.9306
            21  C1y C    12.6694  -13.9079
            22  C1y C    12.4177  -13.1534
            23  C1y C    13.4755  -13.9079
            24  O2b O    12.1004  -14.9417
            25  O2x O    13.0591  -12.6845
            26  C1b C    12.0315  -12.3473
            27  C1y C    13.7059  -13.1638
            28  O1a O    13.9514  -14.5492
            29  P1b P    12.1004  -15.7409
            30  O2b O    11.2391  -12.3473
            31  R   R    14.4672  -12.9266
            32  O2b O    13.6887  -15.7478
            33  O1c O    12.1004  -16.5299
            34  O1c O    11.3115  -15.7409
            35  P1b P     9.9198  -12.3473
            36  C1b C    14.5810  -15.7478
            37  O2b O     9.9198  -11.5549
            38  O1c O     9.9198  -13.1431
            39  O1c O     9.1275  -12.3473
            40  C1y C    15.1259  -16.5436
            41  C1y C     9.9198  -10.7625
            42  C1y C    15.3699  -17.2982
            43  O2x O    15.7630  -16.0781
            44  C1y C     9.6716  -10.0046
            45  C1y C    10.7294  -10.7625
            46  C1y C    16.1831  -17.2982
            47  O1a O    14.9301  -17.9893
            48  C1y C    16.4148  -16.5540
            49  O2x O    10.3087   -9.5484
            50  C1b C     9.2964   -9.2484
            51  C1y C    10.9639  -10.0150
            52  O1a O    11.2012  -11.3997
            53  O1a O     8.5074   -9.2484
            54  R   R    11.7253   -9.7770
BOND        58
            1    12  15 1
            2    13  16 2
            3    14  17 1
            4    15  18 2
            5    17  19 2
            6    17  20 1
            7    14  16 1
            8    18  19 1
            9     1   2 1
            10    1   3 1
            11    1   4 1 #Down
            12    2   5 1
            13    3   6 2
            14    3   7 1
            15    5   8 1
            16    8   9 1
            17    8  10 2
            18   11  12 1
            19   11  13 1
            20   12  14 2
            21   21  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   23  28 1 #Down
            28   24  29 1
            29   26  30 1
            30   27  31 1 #Up
            31   29  32 1
            32   29  33 1
            33   29  34 2
            34   30  35 1
            35   32  36 1
            36   35  37 1
            37   35  38 1
            38   35  39 2
            39   40  36 1 #Up
            40   41  37 1 #Down
            41   40  42 1
            42   40  43 1
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   44  49 1
            49   44  50 1 #Up
            50   45  51 1
            51   45  52 1 #Down
            52   46   7 1 #Down
            53   48  11 1 #Up
            54   50  53 1
            55   51  54 1 #Up
            56   25  27 1
            57   46  48 1
            58   49  51 1
BRACKET     1    10.5700  -12.7800   10.5700  -11.9100
            1    12.8500  -15.2700   12.8500  -16.1500
            1  n
  ORIGINAL  1   21  22  23  24  25  26  27  28  29  30  31  33  34
  REPEAT    1
///
ENTRY       C02283                      Compound
NAME        Glycyrrhetinate;
            Enoxolone;
            Glycyrrhetinic acid
FORMULA     C30H46O4
MASS        470.3396
REMARK      Same as: D00156
REACTION    R03906
ENZYME      3.2.1.128
DBLINKS     CAS: 1449-05-4 471-53-4
            PubChem: 5340
            ChEBI: 30853
            LipidBank: SST0204
            KNApSAcK: C00003521
            PDB-CCD: CBW
            3DMET: B01557
            NIKKAJI: J298.634E J5.943I
ATOM        34
            1   C1x C     5.0400  -10.6400
            2   C1y C     5.0400  -12.0400
            3   C1z C     6.2524  -12.7400
            4   C1y C     7.4649  -12.0400
            5   C1z C     7.4649  -10.6400
            6   C1x C     6.2524   -9.9400
            7   C1x C     8.6773  -12.7400
            8   C1x C     9.8897  -12.0400
            9   C1z C     9.8897  -10.6400
            10  C1y C     8.6773   -9.9400
            11  C1z C    11.1022   -9.9400
            12  C2y C    11.1022   -8.5400
            13  C2x C     9.8897   -7.8400
            14  C5x C     8.6773   -8.5400
            15  C1x C    12.3146  -10.6400
            16  C1x C    13.5270   -9.9400
            17  C1z C    13.5270   -8.5400
            18  C1y C    12.3146   -7.8400
            19  C1x C    14.7395   -7.8400
            20  C1x C    14.7395   -6.4400
            21  C1z C    13.5270   -5.7400
            22  C1x C    12.3146   -6.4400
            23  C6a C    14.7395   -5.0400
            24  O6a O    14.7395   -3.6400
            25  C1a C    12.3146   -5.0400
            26  O1a O     3.8276  -12.7400
            27  C1a C     7.4649   -9.2400
            28  C1a C    11.1022  -11.3400
            29  C1a C    14.7395   -9.2400
            30  C1a C    11.8246   -9.1000
            31  C1a C     5.2625  -14.4299
            32  C1a C     7.2424  -14.4299
            33  O5x O     7.4669   -7.8412
            34  O6a O    15.9746   -5.7534
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   21  23 1 #Up
            28   23  24 2
            29   21  25 1 #Down
            30    2  26 1 #Up
            31    5  27 1 #Up
            32    9  28 1 #Up
            33   17  29 1 #Up
            34   11  30 1 #Down
            35    3  31 1
            36    3  32 1
            37   14  33 2
            38   23  34 1
///
ENTRY       C02284                      Compound
NAME        Glycyrrhizinate;
            Glycyrrhizin;
            Glycyrrhizic acid;
            (3beta,20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-
            glucuronosyl-beta-D-glucosiduronic acid
FORMULA     C42H62O16
MASS        822.4038
REMARK      Same as: D00157
COMMENT     Glycyrrhizin: major constituent of Glycyrrhiza glabra
            previously considered that the glycoside bound to C-3 of the aglycon
            had the alpha-configuration (CAS: 1405-86-3)
REACTION    R03906
ENZYME      3.2.1.128
DBLINKS     CAS: 1405-86-3 103000-77-7
            PubChem: 5341
            ChEBI: 15939 29807
            KNApSAcK: C00003522
            3DMET: B01558
            NIKKAJI: J1.238F J126.638A
ATOM        58
            1   C1x C    25.3236  -23.0654
            2   C1y C    25.3236  -24.4513
            3   C1z C    26.5016  -25.1443
            4   C1y C    27.7490  -24.4513
            5   C1z C    27.7490  -23.0654
            6   C1x C    26.5016  -22.3724
            7   C1x C    28.9270  -25.1443
            8   C1x C    30.1050  -24.4513
            9   C1z C    30.1050  -23.0654
            10  C1y C    28.9270  -22.3724
            11  C1z C    31.3523  -22.3724
            12  C2y C    31.3523  -20.9865
            13  C2x C    30.1050  -20.2936
            14  C5x C    28.9270  -20.9865
            15  C1x C    32.5304  -23.0654
            16  C1x C    33.7084  -22.3724
            17  C1z C    33.7084  -20.9865
            18  C1y C    32.5304  -20.2936
            19  C1x C    34.9557  -20.2936
            20  C1x C    34.9557  -18.9076
            21  C1z C    33.7084  -18.2147
            22  C1x C    32.5304  -18.9076
            23  O2a O    24.1456  -22.3724
            24  C1y C    22.8982  -23.0654
            25  C1y C    22.8982  -24.4513
            26  O2a O    24.1456  -25.1443
            27  C1y C    21.7202  -22.3724
            28  C1y C    20.5422  -23.0654
            29  C1y C    20.5422  -24.4513
            30  O2x O    21.7202  -25.1443
            31  C6a C    34.9557  -17.5217
            32  O6a O    34.9557  -16.1358
            33  C1a C    32.5304  -17.5217
            34  O6a O    36.1338  -18.2147
            35  C1a C    34.9557  -21.6795
            36  C1a C    31.3523  -23.7584
            37  C1a C    27.7490  -21.6795
            38  C1a C    31.9760  -21.6102
            39  O5x O    27.7490  -20.2936
            40  C6a C    19.3641  -25.1443
            41  O1a O    21.7202  -20.9865
            42  O1a O    19.3641  -22.3724
            43  C1y C    24.1456  -20.0164
            44  O2x O    25.3236  -19.3234
            45  C1y C    25.3236  -17.9375
            46  C1y C    24.1456  -17.2445
            47  C1y C    22.8982  -17.9375
            48  C1y C    22.8982  -19.3234
            49  O1a O    21.7202  -17.2445
            50  C6a C    26.5016  -17.2445
            51  O1a O    24.1456  -15.8586
            52  O1a O    21.7202  -20.0164
            53  O6a O    18.1861  -24.4513
            54  O6a O    19.3641  -26.5302
            55  O6a O    27.6797  -17.9375
            56  O6a O    26.5016  -15.8586
            57  C1a C    26.5016  -26.8074
            58  C1a C    25.3236  -26.1144
BOND        64
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   18  22 1
            27   24  23 1 #Up
            28   24  25 1
            29   25  26 1 #Down
            30    2  26 1 #Up
            31   24  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   25  30 1
            36   21  31 1 #Up
            37   31  32 2
            38   21  33 1 #Down
            39   31  34 1
            40   17  35 1 #Up
            41    9  36 1 #Up
            42    5  37 1 #Up
            43   11  38 1 #Down
            44   14  39 2
            45   29  40 1 #Down
            46   27  41 1 #Down
            47   28  42 1 #Up
            48   43  23 1 #Up
            49   43  44 1
            50   44  45 1
            51   45  46 1
            52   46  47 1
            53   47  48 1
            54   43  48 1
            55   47  49 1 #Up
            56   45  50 1 #Up
            57   46  51 1 #Down
            58   48  52 1 #Down
            59   40  53 1
            60   40  54 2
            61   50  55 1
            62   50  56 2
            63    3  57 1
            64    3  58 1
///
ENTRY       C02285                      Compound
NAME        Heavy metal ion
ENZYME      3.4.11.1 (E)
DBLINKS     PubChem: 5342
///
ENTRY       C02287                      Compound
NAME        Hydroxymalonate;
            Tartronic acid;
            Hydroxymalonic acid;
            2-Hydroxymalonate;
            2-Hydroxymalonic acid;
            2-Tartronic acid
FORMULA     C3H4O5
MASS        120.0059
REACTION    R02969 R03965
ENZYME      1.1.1.167       2.3.1.106
DBLINKS     CAS: 80-69-3
            PubChem: 5343
            ChEBI: 16513
            PDB-CCD: TTN
            3DMET: B00415
            NIKKAJI: J4.253F
ATOM        8
            1   C1c C    18.0985  -14.7700
            2   C6a C    18.7938  -15.9805
            3   C6a C    18.8004  -13.5595
            4   O1a O    16.6950  -14.7637
            5   O6a O    18.0856  -17.1909
            6   O6a O    20.1910  -15.9805
            7   O6a O    20.1973  -13.5661
            8   O6a O    18.0985  -12.3427
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
///
ENTRY       C02288                      Compound
NAME        Reduced insulin
REACTION    R02824
ENZYME      1.8.4.2
DBLINKS     PubChem: 5344
///
ENTRY       C02289                      Compound
NAME        Isopiperitenone
FORMULA     C10H14O
MASS        150.1045
REMARK
REACTION    R03782
ENZYME      5.3.3.11
DBLINKS     CAS: 529-01-1
            PubChem: 5345
            ChEBI: 6041
            KNApSAcK: C00010890
            3DMET: B00416
            NIKKAJI: J37.660D
ATOM        11
            1   C1y C    18.9777  -15.8370
            2   C5x C    17.7736  -15.1259
            3   C1x C    20.2013  -15.1259
            4   C2c C    18.9777  -17.2334
            5   C2x C    17.7736  -13.7167
            6   O5x O    16.5628  -15.8177
            7   C1x C    20.2013  -13.7167
            8   C1a C    17.7671  -17.9252
            9   C2a C    20.1820  -17.9317
            10  C2y C    18.9777  -13.0249
            11  C1a C    18.9777  -11.7686
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11    7  10 1
///
ENTRY       C02290                      Compound
NAME        L-Carnitinamide
FORMULA     C7H17N2O2
MASS        161.129
REACTION    R01922
ENZYME      3.5.1.73
DBLINKS     PubChem: 5346
            ChEBI: 17159
            NIKKAJI: J293.385C
ATOM        11
            1   C1b C    35.0122  -10.0917
            2   N1d N    36.1632  -10.8609 #+
            3   C1c C    33.7801  -10.7105
            4   C1a C    36.2154  -12.2433
            5   C1a C    37.4820  -11.2947
            6   C1b C    32.5598  -10.0858
            7   O1a O    33.7801  -12.2144
            8   C5a C    31.4087  -10.8378
            9   N1a N    30.1420  -10.2188
            10  O5a O    31.4029  -12.1334
            11  C1a C    37.5041  -10.1668
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    2  11 1
///
ENTRY       C02291                      Compound
NAME        L-Cystathionine
FORMULA     C7H14N2O4S
MASS        222.0674
REACTION    R01001 R01286 R01290 R03217 R03260 R08632
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00270  Cysteine and methionine metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.48        4.2.1.22        4.4.1.1         4.4.1.8
DBLINKS     CAS: 56-88-2
            PubChem: 5347
            ChEBI: 17482
            KNApSAcK: C00007498
            3DMET: B01559
            NIKKAJI: J4.574H
ATOM        14
            1   C1c C    19.1800  -16.5900
            2   C1b C    20.3000  -15.8900
            3   C6a C    17.9900  -15.8900
            4   N1a N    19.1800  -17.9900
            5   C1b C    21.4900  -16.5900
            6   O6a O    16.8000  -16.5900
            7   O6a O    17.9900  -14.4900
            8   S2a S    22.7500  -15.8900
            9   C1b C    23.9400  -16.5900
            10  C1c C    25.1300  -15.8900
            11  C6a C    26.3200  -16.5900
            12  N1a N    25.1300  -14.3500
            13  O6a O    27.5100  -15.8900
            14  O6a O    26.3200  -17.9900
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
///
ENTRY       C02292                      Compound
NAME        L-Pro-L-boroPro
ENZYME      3.4.14.5 (I)
DBLINKS     PubChem: 5348
///
ENTRY       C02293                      Compound
NAME        Latia luciferin
FORMULA     C15H24O2
MASS        236.1776
REMARK
REACTION    R03907
ENZYME      1.14.99.21
DBLINKS     CAS: 21730-91-6
            PubChem: 5349
            ChEBI: 17269
            3DMET: B00417
            NIKKAJI: J15.890I
ATOM        17
            1   C2y C    15.3801  -14.7712
            2   C1z C    14.1613  -14.0783
            3   C2y C    15.3801  -16.1823
            4   C1b C    16.5861  -14.0719
            5   C1x C    12.9490  -14.7712
            6   C1a C    13.4429  -12.8660
            7   C1a C    14.8414  -12.8660
            8   C1x C    14.1613  -16.9008
            9   C1a C    16.5924  -16.8814
            10  C1b C    17.7984  -14.7647
            11  C1x C    12.9490  -16.1823
            12  C2c C    19.0044  -14.0656
            13  C2b C    20.2167  -14.7584
            14  C1a C    18.9979  -12.8136
            15  O2a O    21.4227  -14.0591
            16  C7a C    22.6286  -14.7518
            17  O6a O    23.8409  -14.0528
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17    8  11 1
///
ENTRY       C02294                      Compound
NAME        Methylguanidine
FORMULA     C2H7N3
MASS        73.064
REACTION    R01589
ENZYME      3.5.3.16
DBLINKS     CAS: 471-29-4
            PubChem: 5350
            ChEBI: 16628
            PDB-CCD: MGX
            3DMET: B00418
            NIKKAJI: J403K
ATOM        5
            1   C2c C    17.7877  -14.4200
            2   N1b N    18.9968  -13.7190
            3   N1a N    16.5723  -13.7190
            4   N2a N    17.7877  -15.8219
            5   C1a C    20.3456  -14.6300
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C02295                      Compound
NAME        Methylitaconate;
            2-Methylene-3-methylsuccinate
FORMULA     C6H8O4
MASS        144.0423
REACTION    R03070 R03908
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      5.3.3.6         5.4.99.4
DBLINKS     PubChem: 5351
            ChEBI: 16093
            3DMET: B00419
            NIKKAJI: J1.895.610A
ATOM        10
            1   C1c C    18.9187  -14.0680
            2   C2c C    18.9187  -15.4720
            3   C6a C    17.9334  -13.1464
            4   C1a C    20.3225  -14.0680
            5   C6a C    17.9334  -16.4636
            6   C2a C    20.3225  -15.4720
            7   O6a O    18.3006  -11.8005
            8   O6a O    16.5812  -13.5135
            9   O6a O    16.5812  -16.0965
            10  O6a O    18.3006  -17.8095
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
///
ENTRY       C02297                      Compound
NAME        N-Acetyldiamine
FORMULA     C2H6N2O(CH2)n
COMMENT     generic compound in reaction hierarchy
REACTION    R03910
ENZYME      2.3.1.57
DBLINKS     PubChem: 5352
            ChEBI: 35414
            3DMET: B00420
ATOM        6
            1   C5a C    26.2153  -21.6408
            2   N1b N    27.3718  -22.2302
            3   C1a C    25.1935  -22.2302
            4   O5a O    26.2153  -20.4675
            5   C1b C    29.1297  -21.3014
            6   N1a N    30.9021  -22.4214
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
BRACKET     1    28.7700  -23.1700   28.7700  -20.9300
            1    29.4700  -20.9300   29.4700  -23.1700
            1  n
  ORIGINAL  1    5
  REPEAT    1
///
ENTRY       C02298                      Compound
NAME        N-Acetylindoxyl;
            Acetylindoxyl
FORMULA     C10H9NO2
MASS        175.0633
REACTION    R03873 R03911
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.7.3.2
DBLINKS     PubChem: 5353
            ChEBI: 15363
            3DMET: B00421
            NIKKAJI: J2.368.985E
ATOM        13
            1   C8y C    17.9788  -14.5997
            2   C8y C    17.9788  -13.2634
            3   N4y N    19.1389  -15.2738
            4   C8x C    16.8248  -15.2738
            5   C8y C    20.2929  -13.2634
            6   C8x C    16.8248  -12.6074
            7   C8x C    20.2929  -14.5997
            8   C5a C    19.1389  -16.5918
            9   C8x C    15.6769  -14.5997
            10  O1a O    21.2282  -12.3341
            11  C8x C    15.6769  -13.2634
            12  C1a C    20.2807  -17.1839
            13  O5a O    17.9910  -17.2539
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12    8  13 2
            13    5   7 2
            14    9  11 1
///
ENTRY       C02299                      Compound
NAME        N-Methylaniline;
            N-Methylbenzenamine
FORMULA     C7H9N
MASS        107.0735
REACTION    R03345
ENZYME      4.1.2.24
DBLINKS     CAS: 100-61-8
            PubChem: 5354
            ChEBI: 15733
            PDB-CCD: 1MR
            NIKKAJI: J3.591B
ATOM        8
            1   C8y C    18.3966  -14.4366
            2   C8x C    17.1953  -15.1267
            3   C8x C    19.6173  -15.1267
            4   N1b N    18.3903  -13.0434
            5   C8x C    17.1953  -16.5326
            6   C8x C    19.6173  -16.5326
            7   C1a C    19.5980  -12.3469
            8   C8x C    18.3966  -17.2483
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     6   8 1
///
ENTRY       C02301                      Compound
NAME        O-Acylcarnitine
FORMULA     C8H14NO4R
REACTION    R01924
ENZYME      3.1.1.28
DBLINKS     PubChem: 5355
ATOM        14
            1   C1c C    22.6498  -16.1320
            2   O7a O    21.4518  -16.8199
            3   C1b C    23.8423  -16.8141
            4   C1b C    22.6442  -14.7505
            5   C7a C    20.2597  -16.1320
            6   N1d N    23.8479  -18.1955 #+
            7   C6a C    23.8423  -14.0570
            8   R   R    19.0676  -16.8199
            9   O6a O    20.2597  -14.7563
            10  C1a C    25.1779  -18.8145
            11  C1a C    22.6498  -18.8890
            12  C1a C    24.1345  -19.7317
            13  O6a O    23.8365  -12.6813
            14  O7a O    25.0345  -14.7505 #-
BOND        13
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
///
ENTRY       C02302                      Compound
NAME        Oligoxyloglucan
DBLINKS     PubChem: 5356
///
ENTRY       C02303                      Compound
NAME        Peptidylglycine
FORMULA     C4H7N2O3R(C2H2NOR)n
REACTION    R03912
ENZYME      1.14.17.3
DBLINKS     PubChem: 5357
ATOM        15
            1   N1a N    21.4900  -21.7000
            2   C1c C    22.6800  -21.0000
            3   C5a C    23.9400  -21.7000
            4   N1b N    25.1300  -21.0000
            5   C1c C    26.7400  -21.7000
            6   C5a C    27.9300  -21.0000
            7   N1b N    29.1900  -21.7000
            8   C1b C    30.3800  -21.0000
            9   C6a C    31.5700  -21.7000
            10  O6a O    32.8300  -21.0000
            11  O6a O    31.5700  -23.1000
            12  O5a O    27.9300  -19.6000
            13  R   R    26.7400  -23.1000
            14  R   R    22.6628  -19.6001
            15  O5a O    23.9572  -23.0999
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    6  12 2
            12    5  13 1 #Down
            13    2  14 1 #Up
            14    3  15 2
BRACKET     1    23.4500  -22.4000   23.4500  -20.2300
            1    27.0900  -20.1600   27.0900  -22.4000
            1  n
  ORIGINAL  1    3   4   5  13  15
  REPEAT    1
///
ENTRY       C02304                      Compound
NAME        Phenylhydrazine;
            Hydrazinobenzene;
            Phenyldiazane
FORMULA     C6H8N2
MASS        108.0687
ENZYME      4.2.1.84 (I)
DBLINKS     CAS: 100-63-0
            PubChem: 5358
            ChEBI: 27924
            PDB-CCD: PHZ
            NIKKAJI: J38.250G
ATOM        8
            1   C8y C    18.3965  -14.4363
            2   C8x C    17.1947  -15.1268
            3   C8x C    19.6178  -15.1268
            4   N1b N    18.3902  -13.0424
            5   C8x C    17.1947  -16.5333
            6   C8x C    19.6178  -16.5333
            7   N1a N    19.5922  -12.3456
            8   C8x C    18.3965  -17.2493
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     6   8 1
///
ENTRY       C02305                      Compound
NAME        Phosphocreatine;
            N-Phosphocreatine;
            Creatine phosphate
FORMULA     C4H10N3O5P
MASS        211.0358
REMARK
REACTION    R01881 R01882 R07420
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.3.2         3.9.1.1
DBLINKS     CAS: 67-07-2
            PubChem: 5359
            ChEBI: 17287
            3DMET: B00422
            NIKKAJI: J4.848H
ATOM        13
            1   C2c C    17.8530  -15.1105
            2   N1c N    19.0640  -14.4085
            3   N1b N    16.6357  -14.4085
            4   N2a N    17.8530  -16.5082
            5   C1b C    20.2749  -15.1105
            6   C1a C    19.0640  -13.0107
            7   P1b P    15.4247  -15.1105
            8   C6a C    21.4923  -14.4085
            9   O1c O    15.4247  -16.5082
            10  O1c O    14.2137  -15.8126
            11  O1c O    14.2137  -14.4085
            12  O6a O    22.7033  -15.1105
            13  O6a O    21.4859  -13.0107
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 2
///
ENTRY       C02306                      Compound
NAME        Phosphoramidate;
            Phosphoramidic acid;
            Amidophosphoric acid;
            Phosphoramide
FORMULA     PNH4O3
MASS        96.9929
REACTION    R00141 R03148 R08514
ENZYME      2.7.1.62        2.7.3.8
DBLINKS     PubChem: 5360
            ChEBI: 15907
            3DMET: B00423
ATOM        5
            1   P1b P    18.4100  -14.7437
            2   N1a N    19.8363  -14.7437
            3   O1c O    16.9772  -14.7437
            4   O1c O    18.4165  -13.4357
            5   O1c O    18.4100  -16.1765
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
///
ENTRY       C02307                      Compound
NAME        Phosphorylase a;
            [Phosphorylase a]
COMMENT     active form of glycogen phosphorylase (ec 2.4.1.1)
            homotetramer, phosphorylated on Ser 15 (human)
REACTION    R00076 R00077
ENZYME      2.7.11.19       3.1.3.17
DBLINKS     CAS: 9032-10-4
            PubChem: 5361
///
ENTRY       C02308                      Compound
NAME        Phosphorylase b;
            [Phosphorylase b]
COMMENT     inactive form of glycogen phosphorylase (ec 2.4.1.1)
            homodimer, unphosphorylated on Ser 15(human)
REACTION    R00076 R00077
ENZYME      2.7.11.19       3.1.3.17
DBLINKS     CAS: 9012-69-5
            PubChem: 5362
///
ENTRY       C02311                      Compound
NAME        Primary diamine
FORMULA     H4N2(CH2)n
DBLINKS     PubChem: 5365
            ChEBI: 35410
ATOM        3
            1   C1b C     0.0034    0.1724
            2   N1a N    -0.9897   -0.1310
            3   N1a N     1.0448   -0.1586
BOND        2
            1     1   2 1
            2     1   3 1
BRACKET     1    -0.3931   -0.3724   -0.3931    0.4483
            1     0.3655    0.4379    0.3655   -0.4034
            1  n
  ORIGINAL  1    1
  REPEAT    1
///
ENTRY       C02314                      Compound
NAME        Prostaglandin F2beta;
            Prostaglandin F2b;
            Prosta-5,13-dien-1-oic acid,
            9,11,15-trihydroxy-,(5Z,9beta,11alpha,13E,15S)-;
            5-Heptenoic acid,
            7-[3,5-dihydroxy-2(3-hydroxy-1-octenyl)cyclopentyl]-, stereoisomer;
            9beta,11alpha-PGF2a;
            9beta,11alpha-PGF2alpha;
            PGF2b;
            PGF2beta
FORMULA     C20H34O5
MASS        354.2406
REMARK
DBLINKS     CAS: 4510-16-1
            PubChem: 5368
            ChEBI: 28922
            LipidBank: XPR1764
            3DMET: B01560
            NIKKAJI: J20.420J
ATOM        25
            1   C1y C    17.9001  -16.1859
            2   C1y C    17.8942  -17.5732
            3   C1y C    16.5828  -15.7661
            4   C1b C    19.3048  -14.9443
            5   C1y C    16.6002  -17.9986
            6   C2b C    19.0891  -18.2551
            7   C1x C    15.7783  -16.8911
            8   O1a O    16.1340  -14.4197
            9   C2b C    20.4940  -15.6437
            10  O1a O    16.1631  -19.3569
            11  C2b C    20.2783  -17.5732
            12  C2b C    21.8580  -15.6437
            13  C1c C    21.4674  -18.2551
            14  C1b C    23.0413  -14.9443
            15  C1b C    22.6566  -17.5732
            16  O1a O    21.4674  -19.6307
            17  C1b C    24.2187  -15.6263
            18  C1b C    23.8456  -18.2551
            19  C1b C    25.4079  -14.9385
            20  C1b C    25.0522  -17.5732
            21  C6a C    26.5911  -15.6147
            22  C1b C    26.2238  -18.2551
            23  O6a O    27.8035  -14.8976
            24  O6a O    26.6028  -17.0135
            25  C1a C    27.4304  -17.5732
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C02315                      Compound
NAME        Protein dithiol
FORMULA     C7H11N3O3S2R2
REACTION    R03913 R03914 R03915
ENZYME      1.8.1.8         1.8.4.2         1.17.7.1
DBLINKS     PubChem: 5369
            ChEBI: 17999
ATOM        17
            1   C1c C    -1.0931    0.1448
            2   C5a C    -0.3793   -0.2655
            3   N1b N    -1.8069   -0.2655
            4   C1b C    -1.0931    0.9690
            5   N1b N     0.3379    0.1448
            6   O5a O    -0.3793   -1.0931
            7   C5a C    -2.5207    0.1448
            8   S1a S    -0.3793    1.3828
            9   C1c C     1.0517   -0.2655
            10  O5a O    -2.5207    0.9690
            11  R   R    -3.2345   -0.2655
            12  C5a C     1.7655    0.1448
            13  C1b C     1.0517   -1.0931
            14  N1b N     2.4793   -0.2655
            15  O5a O     1.7655    0.9690
            16  S1a S     1.7655   -1.5035
            17  R   R     3.1931    0.1448
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 1
///
ENTRY       C02317                      Compound
NAME        PyroGlu-His-Xaa
DBLINKS     PubChem: 5370
///
ENTRY       C02318                      Compound
NAME        R'C(R)S-S(R)CR'
FORMULA     C2H2S2R4
REACTION    R00057
ENZYME      1.8.3.2
DBLINKS     PubChem: 5371
ATOM        8
            1   C1c C     0.6483    0.3759
            2   S3a S     0.6483   -0.3759
            3   R   R     1.3000    0.7483
            4   R   R     0.0000    0.7483
            5   S3a S     0.0000   -0.7517
            6   C1c C    -0.6483   -0.3759
            7   R   R    -1.3000   -0.7517
            8   R   R    -0.6483    0.3759
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1
///
ENTRY       C02319                      Compound
NAME        R-CHOH-CO-CH2OH
FORMULA     C3H5O3R
DBLINKS     PubChem: 5372
ATOM        7
            1   C5a C    18.4437  -15.1424
            2   C1c C    17.2344  -14.4412
            3   C1b C    19.6529  -14.4412
            4   O5a O    18.4437  -16.5380
            5   O1a O    17.2344  -13.0391
            6   R   R    16.0188  -15.1424
            7   O1a O    20.8685  -15.1424
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
///
ENTRY       C02320                      Compound
NAME        R-S-Glutathione
FORMULA     C10H16N3O6SR
REACTION    R03522 R03916 R08511 R08512
PATHWAY     ko00480  Glutathione metabolism
ENZYME      2.3.2.2         2.5.1.18
DBLINKS     PubChem: 5373
ATOM        21
            1   O6a O    25.2780  -20.0255
            2   C6a C    26.4684  -19.3252
            3   C1c C    27.7289  -20.0255
            4   C1b C    28.9193  -19.3252
            5   C1b C    30.1097  -20.0255
            6   C5a C    31.3701  -19.3252
            7   N1b N    32.5605  -20.0255
            8   C1c C    33.7509  -19.3252
            9   C5a C    35.0113  -20.0255
            10  N1b N    36.2017  -19.3252
            11  C1b C    37.3921  -20.0255
            12  C6a C    38.6525  -19.3252
            13  O6a O    39.8429  -20.0255
            14  O6a O    26.4684  -17.9248
            15  N1a N    27.7289  -21.4259
            16  O5a O    31.3701  -17.9248
            17  C1b C    33.7509  -17.9248
            18  S2a S    34.9413  -17.2245
            19  O5a O    35.0113  -21.4259
            20  O6a O    38.6525  -17.9248
            21  R   R    34.9413  -15.8245
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    2  14 2
            14    3  15 1 #Down
            15    6  16 2
            16    8  17 1 #Up
            17   17  18 1
            18    9  19 2
            19   12  20 2
            20   18  21 1
///
ENTRY       C02321                      Compound
NAME        Rubber particle;
            Rubber;
            Rubber (all-cis)
FORMULA     (C5H8)n
REMARK
REACTION    R03917
PATHWAY     ko00900  Terpenoid backbone biosynthesis
ENZYME      2.5.1.20
DBLINKS     PubChem: 5374
ATOM        7
            1   Z   *    22.3749  -19.6000
            2   C1a C    24.6373  -20.6500
            3   C2c C    24.6373  -22.0500
            4   C1a C    23.4249  -22.7500
            5   C2b C    25.8497  -22.7500
            6   C1a C    27.0622  -22.0500
            7   Z   *    28.4846  -22.7500
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     5   6 1
            6     6   7 1
BRACKET     1    23.3800  -21.4200   23.3800  -19.3200
            1    27.1600  -21.3500   27.1600  -23.5200
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C02323                      Compound
NAME        Salicyl alcohol;
            Saligenin;
            2-Hydroxybenzyl alcohol;
            2-(Hydroxymethyl)phenol
FORMULA     C7H8O2
MASS        124.0524
REMARK      Same as: D05790
REACTION    R03558 R05134
ENZYME      2.4.1.172       3.2.1.86
DBLINKS     CAS: 90-01-7
            PubChem: 5375
            ChEBI: 16464
            3DMET: B00424
            NIKKAJI: J4.312E
ATOM        9
            1   C8y C    17.7967  -14.4293
            2   C8y C    19.0130  -15.1272
            3   C8x C    16.5866  -15.1272
            4   C1b C    17.7902  -13.0402
            5   C8x C    19.0130  -16.5357
            6   O1a O    20.2167  -14.4293
            7   C8x C    16.5866  -16.5357
            8   O1a O    18.9939  -12.3423
            9   C8x C    17.7967  -17.2464
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7   9 2
///
ENTRY       C02324                      Compound
NAME        Secondary amine
FORMULA     NHR2
DBLINKS     PubChem: 5376
            ChEBI: 32863
ATOM        3
            1   N1b N     0.0379    0.2828
            2   R   R    -0.7276   -0.1655
            3   R   R     0.6897   -0.1172
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C02325                      Compound
NAME        Sinapyl alcohol;
            Sinapoyl alcohol
FORMULA     C11H14O4
MASS        210.0892
REMARK
REACTION    R03604 R03605 R03918 R03919 R06577
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.195       1.11.1.7        2.1.1.68        2.4.1.111
            3.2.1.126
DBLINKS     CAS: 537-33-7
            PubChem: 5377
            ChEBI: 28813
            KNApSAcK: C00002778
            3DMET: B00425
            NIKKAJI: J304.419J
ATOM        15
            1   C8y C    34.5888  -17.5806
            2   C8x C    34.5888  -18.9812
            3   C8y C    35.8017  -19.6816
            4   C8y C    37.0148  -18.9812
            5   C8y C    37.0148  -17.5806
            6   C8x C    35.8017  -16.8802
            7   O1a O    38.2465  -19.6926
            8   O2a O    38.2465  -16.8692
            9   O2a O    35.8017  -21.0821
            10  C1a C    38.2465  -15.4685
            11  C1a C    34.5720  -21.7923
            12  C2b C    33.3758  -16.8802
            13  C2b C    32.1798  -17.5710
            14  C1b C    30.9918  -16.8851
            15  O1a O    30.9918  -15.4851
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     3   9 1
            10    8  10 1
            11    9  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
///
ENTRY       C02327                      Compound
NAME        Thiogalactoside
FORMULA     C6H11O5SR
DBLINKS     PubChem: 5378
ATOM        13
            1   C1y C    17.1983  -13.3958
            2   O2x O    18.4037  -12.7035
            3   C1y C    17.1983  -14.8063
            4   C1b C    15.9865  -12.7035
            5   C1y C    19.6282  -13.3958
            6   C1y C    18.4037  -15.5178
            7   O1a O    15.9865  -15.4986
            8   O1a O    14.7814  -13.3958
            9   C1y C    19.6282  -14.8063
            10  S2a S    20.8335  -12.6970
            11  O1a O    18.4037  -16.9155
            12  O1a O    20.8398  -15.5051
            13  R   R    22.0451  -13.3893
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1
///
ENTRY       C02328                      Compound
NAME        Tolmetin sodium
FORMULA     C15H14NO3. Na
MASS        279.0871
ENZYME      1.14.99.1 (I)
DBLINKS     PubChem: 5379
            NIKKAJI: J19.686J
ATOM        20
            1   C8y C    35.5611  -19.8919
            2   C5a C    36.8495  -19.3090
            3   N4y N    34.4770  -19.0409
            4   C8x C    35.0890  -21.2035
            5   C8y C    38.0736  -19.9442
            6   O5a O    36.8028  -17.9098
            7   C8y C    33.3227  -19.8335
            8   C1a C    34.5353  -17.5721
            9   C8x C    33.7133  -21.1917
            10  C8x C    39.2630  -19.2680
            11  C8x C    38.0561  -21.3376
            12  C1b C    31.9937  -19.2622
            13  C8x C    40.4462  -19.9676
            14  C8x C    39.2453  -22.0313
            15  C6a C    30.9094  -19.9386
            16  C8y C    40.4462  -21.3550
            17  O7a O    29.4928  -19.3090 #-
            18  O6a O    30.9094  -21.3609
            19  C1a C    41.6412  -22.0839
            20  Z   Na   27.0899  -19.3899 #+
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19    7   9 2
            20   14  16 2
///
ENTRY       C02330                      Compound
NAME        UDP-L-iduronate
FORMULA     C15H22N2O18P2
MASS        580.0343
REACTION    R01387
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      5.1.3.12
DBLINKS     PubChem: 5380
            ChEBI: 17683
            3DMET: B04847
            NIKKAJI: J2.390.949I
ATOM        37
            1   C1y C    32.2355  -28.2727
            2   N4y N    33.3123  -26.0368
            3   O2x O    31.1017  -27.4492
            4   C1y C    31.8238  -29.5650
            5   C8y C    32.1216  -25.3209
            6   C8x C    34.5223  -25.3209
            7   C1y C    30.0058  -28.2473
            8   C1y C    30.4493  -29.5650
            9   O1a O    32.6409  -30.6093
            10  N4x N    32.1216  -23.9275
            11  O5x O    30.9243  -26.0050
            12  C8x C    34.5223  -23.9275
            13  C1b C    28.6947  -27.8293
            14  O1a O    29.6449  -30.6093
            15  C8y C    33.3188  -23.2434
            16  O2b O    28.3970  -26.4802
            17  O5x O    33.3123  -22.0741
            18  P1b P    27.0160  -26.4802
            19  O2c O    25.6416  -26.4802
            20  O1c O    27.0225  -25.0992
            21  O1c O    27.0160  -27.8546
            22  P1b P    24.2606  -26.4802
            23  O2b O    22.8798  -26.4738
            24  O1c O    24.2606  -25.0992
            25  O1c O    24.2606  -27.8546
            26  C1y C    21.6890  -27.1706
            27  O2x O    20.4792  -26.4802
            28  C1y C    21.6890  -28.5578
            29  C1y C    19.2884  -27.1706
            30  C1y C    20.4792  -29.2672
            31  O1a O    22.8863  -29.2483
            32  C1y C    19.2884  -28.5578
            33  C6a C    18.0976  -26.4802
            34  O1a O    20.4792  -30.5713
            35  O1a O    18.0911  -29.2418
            36  O6a O    18.0976  -25.0992
            37  O6a O    16.9003  -27.1706
BOND        39
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Down
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36   33  37 2
            37    7   8 1
            38   12  15 1
            39   30  32 1
///
ENTRY       C02331                      Compound
NAME        Vinylacetyl-CoA;
            3-Butenoyl-CoA
FORMULA     C25H40N7O17P3S
MASS        835.1414
REACTION    R03031 R03141 R05337
PATHWAY     ko00650  Butanoate metabolism
ENZYME      4.2.1.-         5.3.3.3
DBLINKS     PubChem: 5381
            ChEBI: 15543
            3DMET: B04848
            NIKKAJI: J2.736.219B
ATOM        53
            1   N4y N     0.7862    2.1931
            2   C1y C    -0.0966    1.5931
            3   C8y C     2.1172    2.1931
            4   C8x C     0.7862    2.9621
            5   C1y C    -0.3345    0.8793
            6   O2x O    -0.7345    2.0483
            7   C8y C     2.1172    2.9621
            8   N5x N     2.7793    1.8069
            9   N5x N     1.4517    3.3517
            10  C1y C    -1.1069    0.8793
            11  O1a O     0.1172    0.2586
            12  C1y C    -1.3552    1.6035
            13  C8y C     2.7793    3.3448
            14  C8x C     3.4448    2.1931
            15  O2b O    -1.5586    0.2552
            16  C1b C    -2.0655    1.8310
            17  N5x N     3.4448    2.9621
            18  N1a N     2.7759    4.0966
            19  P1b P    -2.3103    0.3345
            20  O2b O    -3.1069    1.3345
            21  O1c O    -2.2517    1.0586
            22  O1c O    -3.0552    0.3172
            23  O1c O    -2.3138   -0.4310
            24  P1b P    -4.3207    1.3241
            25  O2c O    -4.3241   -0.3379
            26  O1c O    -4.3310    2.0655
            27  O1c O    -5.0862    1.3345
            28  P1b P    -4.3241   -1.8414
            29  O2b O    -3.5310   -1.8276
            30  O1c O    -4.3172   -2.5931
            31  O1c O    -5.0897   -1.8310
            32  C1b C    -2.8759   -1.4483
            33  C1d C    -2.2172   -1.8276
            34  C1c C    -1.5586   -1.4448
            35  C1a C    -2.2172   -2.5931
            36  C1a C    -2.2241   -0.9897
            37  C5a C    -0.8931   -1.8276
            38  O1a O    -1.5621   -0.6828
            39  N1b N    -0.2379   -1.4448
            40  O5a O    -0.8931   -2.5931
            41  C1b C     0.4241   -1.8276
            42  C1b C     1.0793   -1.4448
            43  C5a C     1.7414   -1.8276
            44  N1b N     2.4069   -1.4448
            45  O5a O     1.7414   -2.5931
            46  C1b C     3.0621   -1.8276
            47  C1b C     3.7172   -1.4448
            48  S2a S     4.3793   -1.8276
            49  C5a C     5.0379   -1.4448
            50  C1b C     5.7000   -1.8276
            51  O5a O     5.0379   -0.6828
            52  C2b C     6.3517   -1.4448
            53  C2a C     7.0138   -1.8276
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 2
            53    7   9 1
            54   10  12 1
            55   14  17 1
///
ENTRY       C02332                      Compound
NAME        Vitamin A ester
FORMULA     C21H29O2R
DBLINKS     PubChem: 5382
ATOM        24
            1   C2y C    12.3839  -14.8365
            2   C1z C    11.1585  -14.1370
            3   C2y C    12.3839  -16.2480
            4   C2b C    13.5902  -14.1370
            5   C1x C     9.9522  -14.8365
            6   C1a C    10.4462  -12.9309
            7   C1a C    11.8385  -12.9309
            8   C1x C    11.1585  -16.9603
            9   C1a C    13.5902  -16.9409
            10  C2b C    14.7963  -14.8301
            11  C1x C     9.9522  -16.2480
            12  C2c C    16.0091  -14.1307
            13  C2b C    17.2152  -14.8236
            14  C1a C    16.0026  -12.8720
            15  C2b C    18.4215  -14.1179
            16  C2b C    19.6341  -14.8173
            17  C2c C    20.8404  -14.1115
            18  C2b C    22.0531  -14.8108
            19  C1a C    20.8341  -12.8592
            20  C1b C    23.2594  -14.1050
            21  O7a O    24.4657  -14.8045
            22  C7a C    25.6719  -14.0987
            23  O6a O    25.7039  -12.8141
            24  R   R    26.8846  -14.7979
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 2
            23   22  24 1
            24    8  11 1
///
ENTRY       C02333                      Compound
NAME        Xanthopterin-B2;
            1-(7,8-Dihydro-2,4-dihydroxypteridin-6-yl)-2-hydroxypropan-1-one
FORMULA     C9H10N4O4
MASS        238.0702
REACTION    R02974
ENZYME      3.5.4.24
DBLINKS     CAS: 14331-49-8
            PubChem: 5383
            ChEBI: 17953
            3DMET: B00426
            NIKKAJI: J2.736.236B
ATOM        17
            1   C8y C    23.7293  -18.2220
            2   C8y C    23.7293  -16.8178
            3   N1x N    24.9561  -18.9336
            4   N4x N    22.5085  -18.9336
            5   N2x N    24.9445  -16.1075
            6   C8y C    22.5085  -16.1252
            7   C1x C    26.1828  -18.2351
            8   C8y C    21.3050  -18.2220
            9   C2y C    26.1770  -16.8120
            10  N4x N    21.3050  -16.8178
            11  O5x O    22.5725  -14.7382
            12  O5x O    20.1029  -18.9162
            13  C5a C    27.3676  -16.1135
            14  C1c C    28.5768  -16.8003
            15  O5a O    27.3676  -14.7265
            16  C1a C    29.7731  -16.1075
            17  O1a O    28.5827  -18.1929
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 2
            12    9  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1
            17    7   9 1
            18    8  10 1
///
ENTRY       C02334                      Compound
NAME        Z-Arg-Arg-NHMec;
            Benzyloxycarbonylarginyl-arginine 4-methylcoumarin-7-ylamide
FORMULA     C30H39N9O6
MASS        621.3023
DBLINKS     CAS: 88937-61-5
            PubChem: 5384
            NIKKAJI: J455.194J
ATOM        45
            1   C8y C     7.4333  -13.8417
            2   C8x C     7.4333  -14.6667
            3   C8x C     8.1495  -15.0792
            4   C8x C     8.1495  -13.4292
            5   C8y C     8.8615  -13.8417
            6   C8y C     8.8580  -14.6667
            7   C8y C     9.5707  -15.0822
            8   C8x C    10.2869  -14.6728
            9   C8y C    10.2905  -13.8478
            10  O7x O     9.5778  -13.4322
            11  O6a O    11.0067  -13.4383
            12  C1a C     9.5672  -15.9072
            13  N1b N     6.7191  -13.4288
            14  C1c C     3.6289  -12.4197
            15  C5a C     4.3664  -12.1589
            16  N1b N     3.6365  -13.4318
            17  C1b C     2.9790  -11.9816
            18  N1b N     5.0135  -12.6073
            19  O5a O     4.3664  -11.3724
            20  C7a C     3.6365  -14.2251
            21  C1b C     2.2346  -12.2424
            22  C1c C     6.0953  -12.1762
            23  O7a O     2.9508  -14.6184
            24  O6a O     4.3181  -14.6219
            25  C1b C     1.5661  -11.8284
            26  C1b C     6.0918  -11.3862
            27  C5a C     6.7320  -12.6391
            28  C1b C     2.2691  -14.2217
            29  N1b N     0.4913  -12.2003
            30  C1b C     5.4557  -10.9240
            31  O5a O     7.3758  -12.1969
            32  C8y C     1.5840  -14.6150
            33  C2c C    -0.0897  -11.6332
            34  C1b C     5.4695  -10.1375
            35  C8x C     0.8879  -14.2113
            36  C8x C     1.5840  -15.4111
            37  N1a N    -0.8961  -12.0754
            38  N2a N    -0.0751  -10.9378
            39  N1b N     4.5616   -9.6719
            40  C8x C     0.2064  -14.6150
            41  C8x C     0.8879  -15.8078
            42  C2c C     4.5547   -8.8784
            43  C8x C     0.2064  -15.4111
            44  N1a N     3.8973   -8.4921
            45  N2a N     5.2501   -8.4645
BOND        47
            1     4   1 2
            2     5   6 2
            3     6   7 1
            4     7   8 2
            5     8   9 1
            6     9  10 1
            7    10   5 1
            8     9  11 2
            9     1   2 1
            10    7  12 1
            11    2   3 2
            12    1  13 1
            13    3   6 1
            14    5   4 1
            15   14  15 1
            16   14  16 1 #Up
            17   14  17 1
            18   15  18 1
            19   15  19 2
            20   16  20 1
            21   17  21 1
            22   22  18 1 #Up
            23   20  23 1
            24   20  24 2
            25   21  25 1
            26   22  26 1
            27   22  27 1
            28   23  28 1
            29   25  29 1
            30   26  30 1
            31   27  13 1
            32   27  31 2
            33   28  32 1
            34   29  33 1
            35   30  34 1
            36   32  35 1
            37   32  36 2
            38   33  37 1
            39   33  38 2
            40   34  39 1
            41   35  40 2
            42   36  41 1
            43   39  42 1
            44   40  43 1
            45   42  44 1
            46   42  45 2
            47   41  43 2
///
ENTRY       C02335                      Compound
NAME        beta-Alanyl-CoA
FORMULA     C24H41N8O17P3S
MASS        838.1523
REACTION    R00914 R03046
PATHWAY     ko00410  beta-Alanine metabolism
            ko00640  Propanoate metabolism
ENZYME      2.8.3.-         4.3.1.6
DBLINKS     PubChem: 5385
            ChEBI: 15507
            3DMET: B04849
            NIKKAJI: J2.736.237K
ATOM        53
            1   N4y N     0.8552    2.7379
            2   C1y C     0.5448    1.4345
            3   C8y C    -0.4552    2.7379
            4   C8x C     0.8586    3.4966
            5   C1y C     0.3172    0.7276
            6   O2x O    -0.0759    1.8828
            7   C8y C    -0.4552    3.4966
            8   N5x N    -1.1138    2.3552
            9   N5x N     0.2000    3.8759
            10  C1y C    -0.4483    0.7276
            11  O1a O     0.7586    0.1241
            12  C1y C    -0.6862    1.4448
            13  C8y C    -1.1138    3.8690
            14  C8x C    -1.7621    2.7379
            15  O2b O    -0.8310    0.1931
            16  C1b C    -1.3862    1.6655
            17  N5x N    -1.7621    3.4966
            18  N1a N    -1.1138    4.6207
            19  P1b P    -1.6310    0.1966
            20  O2b O    -2.3759    1.1655
            21  O1c O    -1.5724    0.9103
            22  O1c O    -2.4345    0.2034
            23  O1c O    -1.6345   -0.5586
            24  P1b P    -3.6103    1.1655
            25  O2c O    -3.6103   -0.4207
            26  O1c O    -3.6034    1.9241
            27  O1c O    -4.3276    1.1621
            28  P1b P    -3.6069   -1.9483
            29  O2b O    -2.8241   -1.9345
            30  O1c O    -3.6207   -2.8379
            31  O1c O    -4.3586   -1.9379
            32  C1b C    -2.1793   -1.5621
            33  C1d C    -1.5276   -1.9345
            34  C1c C    -0.8793   -1.5621
            35  C1a C    -1.5379   -2.6034
            36  C1a C    -1.5448   -1.1586
            37  C5a C    -0.2310   -1.9345
            38  O1a O    -0.8793   -0.8103
            39  N1b N     0.4207   -1.5586
            40  O5a O    -0.2310   -2.6862
            41  C1b C     1.0690   -1.9345
            42  C1b C     1.7172   -1.5586
            43  C5a C     2.3690   -1.9345
            44  N1b N     3.0172   -1.5586
            45  O5a O     2.3690   -2.6862
            46  C1b C     3.6690   -1.9345
            47  C1b C     4.3172   -1.5586
            48  S2a S     4.9655   -1.9345
            49  C5a C     5.6138   -1.5586
            50  C1b C     6.2621   -1.9345
            51  O5a O     5.6172   -0.8103
            52  C1b C     6.9138   -1.5586
            53  N1a N     7.5621   -1.9345
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1
///
ENTRY       C02336                      Compound
NAME        beta-D-Fructose;
            beta-Fruit sugar;
            beta-D-arabino-Hexulose;
            beta-Levulose;
            Fructose
FORMULA     C6H12O6
MASS        180.0634
REACTION    R00802 R03920 R03921 R06088 R06102
PATHWAY     ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.1.1         2.7.1.4         3.2.1.20        3.2.1.26
            3.2.1.48
DBLINKS     CAS: 53188-23-1
            PubChem: 5386
            ChEBI: 28645
            KNApSAcK: C00001117
            PDB-CCD: FRU
            3DMET: B01561
            NIKKAJI: J4.580B
ATOM        12
            1   C1z C    23.3627  -14.9099
            2   C1y C    22.9367  -16.2051
            3   O2x O    22.2017  -14.0699
            4   C1b C    24.3427  -13.9064
            5   O1a O    24.6461  -15.3767
            6   C1y C    21.5250  -16.2051
            7   O1a O    23.7592  -17.3485
            8   C1y C    21.0699  -14.8808
            9   O1a O    25.6204  -14.4957
            10  O1a O    20.7082  -17.3544
            11  C1b C    19.7338  -14.4607
            12  O1a O    18.8938  -15.5866
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11   11  12 1
            12    6   8 1
///
ENTRY       C02337                      Compound
NAME        beta-D-Xyloside
FORMULA     C5H9O5R
DBLINKS     PubChem: 5387
            ChEBI: 27926
ATOM        11
            1   C1y C    19.0029  -13.4033
            2   C1y C    19.0029  -14.7996
            3   O2x O    17.7865  -12.7017
            4   O2a O    20.2192  -12.7017
            5   C1y C    17.7865  -15.5011
            6   O1a O    20.2192  -15.5011
            7   C1x C    16.5702  -13.4033
            8   R   R    21.4291  -13.4033
            9   C1y C    16.5702  -14.7996
            10  O1a O    17.7865  -16.8977
            11  O1a O    15.3732  -15.5011
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1 #Down
            11    7   9 1
///
ENTRY       C02338                      Compound
NAME        beta-L-Rhamnose;
            beta-6-Deoxy-L-mannose;
            beta-L-Mannomethylose
FORMULA     C6H12O5
MASS        164.0685
DBLINKS     PubChem: 5388
            ChEBI: 27586
            PDB-CCD: RM4
            NIKKAJI: J822.122G
ATOM        11
            1   C1y C    22.1137  -16.8951
            2   C1y C    20.9042  -16.1938
            3   C1y C    23.3358  -16.1938
            4   O1a O    22.1137  -18.2911
            5   C1y C    20.9042  -14.7980
            6   O1a O    19.7076  -16.8951
            7   C1y C    23.3358  -14.7980
            8   O1a O    24.5518  -16.8951
            9   O2x O    22.1137  -14.0967
            10  C1a C    19.6882  -14.0967
            11  O1a O    24.5518  -14.0967
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Down
            11    7   9 1
///
ENTRY       C02339                      Compound
NAME        m7G(5')pppR-RNA;
            mRNA containing an N7-methylguanine cap
FORMULA     C21H34N5O23P4R2(C5H8O6PR)n
REACTION    R03805 R03922
ENZYME      2.1.1.56        2.1.1.57
DBLINKS     PubChem: 5389
ATOM        68
            1   C1y C    28.2100  -23.2400
            2   C1y C    27.7900  -21.9800
            3   C1y C    29.5400  -23.2400
            4   O2b O    27.3000  -24.9200
            5   O2x O    28.8400  -21.2800
            6   C1b C    27.1600  -20.7200
            7   C1y C    29.8900  -22.0500
            8   O1a O    30.3100  -24.2900
            9   P1b P    27.3000  -26.2500
            10  O2b O    25.8300  -20.7200
            11  R   R    31.1500  -21.6300
            12  O2b O    29.8900  -26.2500
            13  O1c O    27.3000  -27.5100
            14  O1c O    25.9700  -26.2500
            15  P1b P    23.7300  -20.7200
            16  C1b C    31.2900  -26.2500
            17  O2b O    23.7300  -19.3900
            18  O1c O    23.7300  -21.9800
            19  O1c O    22.4000  -20.7200
            20  C1y C    32.2000  -27.5800
            21  C1y C    23.7300  -18.1300
            22  C1y C    32.6200  -28.7700
            23  O2x O    33.2500  -26.8100
            24  C1y C    23.3100  -16.8700
            25  C1y C    25.0600  -18.1300
            26  C1y C    33.9500  -28.7700
            27  O1a O    31.7100  -30.1700
            28  C1y C    34.3000  -27.5800
            29  O2x O    24.3600  -16.1000
            30  C1b C    22.6800  -15.6100
            31  C1y C    25.4100  -16.8700
            32  O1a O    25.8300  -19.1800
            33  O1a O    34.7200  -29.8200
            34  R   R    35.5600  -27.1600
            35  O2b O    21.4200  -15.6100
            36  R   R    26.6700  -16.5200
            37  P1b P    20.0200  -15.6100
            38  O1c O    20.0200  -14.2100
            39  O1c O    20.0200  -17.0100
            40  O2c O    18.6200  -15.6100
            41  P1b P    17.2200  -15.6100
            42  O2c O    15.8200  -15.6100
            43  O1c O    17.2200  -14.2100
            44  O1c O    17.2200  -17.0100
            45  P1b P    14.4200  -15.6100
            46  O2b O    13.0200  -15.6100
            47  O1c O    14.4200  -14.2100
            48  O1c O    14.4200  -17.0100
            49  C1b C    11.7600  -14.9100
            50  C1y C    10.5700  -15.6100
            51  C1y C     8.4700  -15.6100
            52  C1y C     8.8900  -16.8000
            53  O2x O     9.5200  -14.8400
            54  C1y C    10.2200  -16.8000
            55  O1a O     8.1900  -17.9900
            56  O1a O    11.2000  -17.7800
            57  N4y N     7.2100  -13.6500
            58  C8y C     8.5400  -11.8300
            59  C8y C     8.5400  -13.2300
            60  N5x N     9.7300  -13.9300
            61  C8y C    10.9900  -13.2300
            62  N4x N    10.9900  -11.8300
            63  C8y C     9.7300  -11.1300
            64  N5y N     7.2100  -11.4100 #+
            65  C8x C     6.3700  -12.5300
            66  N1a N    12.1800  -13.9300
            67  O5x O     9.7300   -9.7300
            68  C1a C     6.5100  -10.2200
BOND        73
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
            39   35  37 1
            40   37  38 2
            41   37  39 1
            42   37  40 1
            43   40  41 1
            44   41  42 1
            45   41  43 2
            46   41  44 1
            47   42  45 1
            48   45  46 1
            49   45  47 2
            50   45  48 1
            51   46  49 1
            52   50  49 1 #Down
            53   51  52 1
            54   51  53 1
            55   52  54 1
            56   53  50 1
            57   54  50 1
            58   52  55 1 #Up
            59   54  56 1 #Up
            60   51  57 1 #Down
            61   58  59 2
            62   59  60 1
            63   60  61 2
            64   61  62 1
            65   62  63 1
            66   58  63 1
            67   58  64 1
            68   64  65 2
            69   65  57 1
            70   59  57 1
            71   61  66 1
            72   63  67 2
            73   64  68 1
BRACKET     1    25.1300  -21.3500   25.1300  -19.9500
            1    28.3500  -25.7600   28.3500  -27.2300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C02341                      Compound
NAME        trans-Aconitate;
            trans-Aconitic acid
FORMULA     C6H6O6
MASS        174.0164
REACTION    R02244 R05763 R05764
ENZYME      2.1.1.144       2.1.1.145       5.3.3.7
DBLINKS     CAS: 4023-65-8
            PubChem: 5390
            ChEBI: 32806
            PDB-CCD: TRA
            3DMET: B00427
            NIKKAJI: J79.903C
ATOM        12
            1   C2c C    18.3678  -14.9498
            2   C1b C    19.5666  -15.6410
            3   C2b C    18.3678  -13.5669
            4   C6a C    17.1753  -15.6410
            5   C6a C    19.5666  -17.0864
            6   C6a C    19.5666  -12.8819
            7   O6a O    15.9139  -14.9433
            8   O6a O    17.1816  -16.9484
            9   O6a O    18.5748  -17.9784
            10  O6a O    20.7591  -18.0474
            11  O6a O    20.8971  -13.5733
            12  O6a O    19.6291  -11.5683
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
///
ENTRY       C02342                      Compound
NAME        'Activated' tRNA
REACTION    R03923
ENZYME      2.8.1.4
DBLINKS     PubChem: 5391
///
ENTRY       C02343                      Compound
NAME        (+)-Norephedrine;
            d-Norephedrine;
            Norephedrine
FORMULA     C9H13NO
MASS        151.0997
DBLINKS     CAS: 37577-28-9
            PubChem: 5392
            NIKKAJI: J81.939E
ATOM        11
            1   C8x C    24.0800  -21.7700
            2   C8x C    24.0800  -23.1700
            3   C8x C    25.2924  -23.8700
            4   C8x C    26.5049  -23.1700
            5   C8y C    26.5049  -21.7700
            6   C8x C    25.2924  -21.0700
            7   C1c C    27.7360  -21.0590
            8   C1c C    28.9412  -21.7547
            9   N1a N    30.1235  -21.0719
            10  C1a C    28.9416  -23.1696
            11  O1a O    27.7357  -19.6701
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 1 #Down
            11    7  11 1 #Down
///
ENTRY       C02344                      Compound
NAME        (-)-endo-Fenchol;
            Fenchyl alcohol
FORMULA     C10H18O
MASS        154.1358
REMARK
REACTION    R02004
PATHWAY     ko00902  Monoterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.2.3.10
DBLINKS     CAS: 1632-73-1
            PubChem: 5393
            ChEBI: 15405
            LIPIDMAPS: LMPR0102120005
            3DMET: B01562
            NIKKAJI: J7.537J
ATOM        11
            1   C1z C     0.3966   -0.7000
            2   C1y C    -0.3069   -0.3586
            3   C1x C     0.1862    0.1000
            4   C1x C     1.1310   -0.3586
            5   C1a C     0.3931   -1.5276
            6   C1z C    -0.3069    0.4759
            7   O1a O    -1.0276   -0.7690
            8   C1y C     0.4069    0.8966
            9   C1x C     1.1310    0.4759
            10  C1a C    -1.1035    0.6931
            11  C1a C    -0.9000    1.0690
BOND        12
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     8   3 1 #Up
            8     4   9 1
            9     6  10 1
            10    6  11 1
            11    6   8 1
            12    8   9 1
///
ENTRY       C02345                      Compound
NAME        (2S)-Flavan-4-ol
FORMULA     C15H14O2
MASS        226.0994
COMMENT     generic compound in reaction hierarchy
REACTION    R03827
ENZYME      1.1.1.234
DBLINKS     PubChem: 5394
            ChEBI: 15605
            NIKKAJI: J2.736.251F
ATOM        17
            1   C8y C    14.5526  -15.4809
            2   C8y C    14.5526  -16.3111
            3   O2x O    15.3027  -15.0676
            4   C8x C    13.8315  -15.0676
            5   C1y C    15.2814  -16.7314
            6   C8x C    13.8315  -16.7348
            7   C1y C    16.0066  -15.4698
            8   C8x C    13.1165  -15.4809
            9   C1x C    16.0135  -16.3145
            10  O1a O    15.3061  -17.5684
            11  C8x C    13.1165  -16.3111
            12  C8y C    16.7216  -15.0565
            13  C8x C    16.7181  -14.2332
            14  C8x C    17.4358  -15.4629
            15  C8x C    17.4254  -13.8164
            16  C8x C    18.1370  -15.0496
            17  C8x C    18.1439  -14.2263
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1 #Down
            12   12  13 1
            13   12  14 2
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17    7   9 1
            18    8  11 1
            19   16  17 2
///
ENTRY       C02347                      Compound
NAME        Phosphomannan;
            Phosphomannan backbone
FORMULA     C6H12O6(C36H61O33P)n
REMARK      Same as: G12741
REACTION    R03924
ENZYME      2.7.8.9
DBLINKS     PubChem: 5395
ATOM        82
            1   P1b P    31.3600  -23.7300
            2   O1c O    31.3600  -25.1300
            3   O1c O    31.3600  -22.3300
            4   O2b O    29.9600  -23.7300
            5   C1y C    28.7700  -14.7700
            6   C1y C    27.5800  -15.4000
            7   C1y C    27.5100  -16.8000
            8   C1y C    28.7000  -17.5700
            9   O2x O    29.9600  -16.8700
            10  C1y C    29.9600  -15.4700
            11  O2a O    28.7000  -18.9700
            12  O1a O    28.8400  -13.3700
            13  C1b C    31.2200  -14.7700
            14  O1a O    26.3900  -14.7000
            15  O2a O    26.3200  -17.5000
            16  C1y C    25.1300  -16.8000
            17  O2x O    25.1300  -15.4000
            18  C1y C    23.9400  -14.6300
            19  C1y C    22.6800  -15.3300
            20  C1y C    22.6800  -16.7300
            21  C1y C    23.8700  -17.4300
            22  O1a O    21.4900  -14.6300
            23  C1b C    23.9400  -13.2300
            24  O1a O    21.4200  -17.3600
            25  O2a O    23.8700  -18.8300
            26  O1a O    31.2200  -13.3700
            27  C1y C    22.6100  -19.5300
            28  O2x O    21.4200  -18.7600
            29  C1y C    20.1600  -19.4600
            30  C1y C    20.1600  -20.8600
            31  C1y C    21.3500  -21.5600
            32  C1y C    22.6100  -20.9300
            33  O1a O    18.9700  -21.5600
            34  C1b C    18.9700  -18.7600
            35  O2a O    21.3500  -22.9600
            36  O1a O    23.8000  -21.8400
            37  C1y C    20.0900  -23.6600
            38  O2x O    18.9000  -22.9600
            39  C1y C    17.6400  -23.6600
            40  C1y C    17.6400  -25.0600
            41  C1y C    18.9000  -25.7600
            42  C1y C    20.0900  -25.0600
            43  O1a O    16.4500  -25.7600
            44  C1b C    16.4500  -22.9600
            45  O1a O    14.4200  -23.7300
            46  O1a O    18.9000  -27.1600
            47  O1a O    21.3500  -25.7600
            48  C1b C    27.5100  -19.6700
            49  C1y C    27.5100  -21.0700
            50  C1y C    26.2500  -21.7700
            51  C1y C    26.2500  -23.1700
            52  C1y C    27.5100  -23.8700
            53  C1y C    28.7000  -23.1700
            54  O2x O    28.7000  -21.7700
            55  O1a O    25.3400  -20.7900
            56  O1a O    25.0600  -23.8700
            57  O2a O    27.5100  -25.2700
            58  C1y C    26.2500  -25.9700
            59  O2x O    25.0600  -25.2000
            60  C1y C    23.8700  -25.9000
            61  C1y C    23.8700  -27.3000
            62  C1y C    25.0600  -28.0700
            63  C1y C    26.2500  -27.3700
            64  C1b C    22.6100  -25.2000
            65  O1a O    22.6100  -23.8000
            66  O1a O    22.6100  -28.0000
            67  O1a O    25.0600  -29.4700
            68  O1a O    27.5100  -28.0700
            69  O2b O    32.7600  -23.7300
            70  O1a O    39.9000  -23.0300
            71  C1y C    38.6400  -23.7300
            72  O2x O    37.4500  -23.0300
            73  C1y C    36.1900  -23.7300
            74  C1y C    36.1900  -25.1300
            75  C1y C    37.4500  -25.8300
            76  C1y C    38.6400  -25.1300
            77  O1a O    35.0000  -25.8300
            78  C1b C    35.0000  -23.0300
            79  O1a O    37.4500  -27.2300
            80  O1a O    39.9000  -25.8300
            81  O1a O    22.7276  -12.5300
            82  O1a O    17.7576  -19.4600
BOND        88
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     5  10 1
            10    8  11 1 #Down
            11    5  12 1 #Down
            12   10  13 1 #Up
            13    6  14 1 #Up
            14    7  15 1 #Up
            15   16  15 1 #Down
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   16  21 1
            22   19  22 1 #Down
            23   18  23 1 #Up
            24   20  24 1 #Up
            25   21  25 1 #Up
            26   13  26 1
            27   27  25 1 #Down
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   27  32 1
            34   30  33 1 #Down
            35   29  34 1 #Up
            36   31  35 1 #Up
            37   32  36 1 #Up
            38   37  35 1 #Down
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   37  42 1
            45   40  43 1 #Down
            46   39  44 1 #Up
            47   44  45 1
            48   41  46 1 #Up
            49   42  47 1 #Up
            50   11  48 1
            51   49  48 1 #Up
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   49  54 1
            58   50  55 1 #Down
            59   51  56 1 #Up
            60   52  57 1 #Up
            61   53   4 1 #Down
            62   58  57 1 #Down
            63   58  59 1
            64   59  60 1
            65   60  61 1
            66   61  62 1
            67   62  63 1
            68   58  63 1
            69   60  64 1 #Up
            70   64  65 1
            71   61  66 1 #Down
            72   62  67 1 #Up
            73   63  68 1 #Up
            74    1  69 1
            75   71  70 1 #Down
            76   71  72 1
            77   72  73 1
            78   73  74 1
            79   74  75 1
            80   75  76 1
            81   71  76 1
            82   74  77 1 #Down
            83   73  78 1 #Up
            84   75  79 1 #Up
            85   76  80 1 #Up
            86   69  78 1
            87   23  81 1
            88   34  82 1
BRACKET     1    15.8900  -24.3600   15.8900  -22.1900
            1    33.3900  -22.5400   33.3900  -24.7100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33  34  35  36  37  38  39  40  41  42  43  44  46  47  48  49
            1   50  51  52  53  54  55  56  57  58  59  60  61  62  63  64  65
            1   66  67  68  69  81  82
  REPEAT    1
///
ENTRY       C02348                      Compound
NAME        (R)(-)-Allantoin;
            (R)-Allantoin
FORMULA     C4H6N4O3
MASS        158.044
REACTION    R03925 R06063 R06605
PATHWAY     ko00230  Purine metabolism
ENZYME      5.1.99.3
DBLINKS     PubChem: 5396
            ChEBI: 15677
            3DMET: B01563
            NIKKAJI: J732.397B
ATOM        11
            1   C1y C    30.9400  -15.5400
            2   N1x N    31.4300  -14.2100
            3   C5x C    29.5400  -15.5400
            4   N1b N    31.7800  -16.6600
            5   C5x C    30.2400  -13.3700
            6   N1x N    29.1200  -14.2100
            7   O5x O    28.7000  -16.6600
            8   C5a C    33.1800  -16.6600
            9   O5x O    30.2400  -11.9700
            10  N1a N    34.0200  -17.7100
            11  O5a O    33.7400  -15.4000
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10    8  11 2
            11    5   6 1
///
ENTRY       C02350                      Compound
NAME        (S)(+)-Allantoin;
            (S)-Allantoin
FORMULA     C4H6N4O3
MASS        158.044
REACTION    R02425 R03925 R06064 R06604
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      3.5.2.5         4.1.1.-         5.1.99.3
DBLINKS     PubChem: 5397
            ChEBI: 15678
            PDB-CCD: 3AL
            3DMET: B00428
            NIKKAJI: J732.396D
ATOM        11
            1   N1x N    20.6395  -22.2430
            2   C5x C    21.0527  -23.5806
            3   C1y C    22.4525  -23.6011
            4   N1x N    22.9046  -22.2761
            5   C5x C    21.7841  -21.4367
            6   O5x O    21.8049  -20.0204
            7   O5x O    20.2152  -24.6987
            8   N1b N    23.2593  -24.7463
            9   C5a C    24.6312  -24.7629
            10  O5a O    25.3406  -23.5679
            11  N1a N    25.3259  -26.0005
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     2   7 2
            8     3   8 1 #Down
            9     8   9 1
            10    9  10 2
            11    9  11 1
///
ENTRY       C02351                      Compound
NAME        o-Benzoquinone;
            1,2-Benzoquinone
FORMULA     C6H4O2
MASS        108.0211
REACTION    R00058
ENZYME      1.10.3.1        1.14.18.1
DBLINKS     CAS: 583-63-1
            PubChem: 5398
            ChEBI: 17253
            3DMET: B00429
            NIKKAJI: J7.445D
ATOM        8
            1   C5x C    17.8232  -14.0344
            2   C5x C    19.0440  -14.7309
            3   C2x C    16.6216  -14.7309
            4   O5x O    17.8232  -12.6410
            5   C2x C    19.0440  -16.1373
            6   O5x O    20.2457  -14.0279
            7   C2x C    16.6216  -16.1373
            8   C2x C    17.8232  -16.8466
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     5   8 2
            8     7   8 1
///
ENTRY       C02352                      Compound
NAME        1,4-beta-D-Xylan;
            (1,4-beta-D-Xylan)n;
            (1,4-beta-D-Xylan)n+1
FORMULA     (C5H8O4)n
REMARK      Same as: G10512
REACTION    R01433 R03928
PATHWAY     ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.2.24        3.2.1.37
DBLINKS     CAS: 9014-63-5
            PubChem: 5399
            ChEBI: 15447
ATOM        11
            1   C1y C    39.4440  -24.2744
            2   C1y C    40.7358  -25.0499
            3   C1x C    39.4440  -22.7784
            4   O1a O    38.3192  -25.0069
            5   C1y C    42.0523  -24.2744
            6   O1a O    40.7358  -26.5336
            7   O2x O    40.7358  -22.0459
            8   Z   *    35.1608  -24.9638
            9   C1x C    42.0523  -22.7784
            10  O1a O    43.3441  -25.0315
            11  Z   *    44.6561  -22.1097
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    9  11 1 #Up
            11    7   9 1
BRACKET     1    36.6100  -25.6200   36.6100  -24.1500
            1    42.9800  -21.9100   42.9800  -23.3800
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   9  10
  REPEAT    1
///
ENTRY       C02353                      Compound
NAME        2',3'-Cyclic AMP
FORMULA     C10H12N5O6P
MASS        329.0525
REMARK
REACTION    R03537
PATHWAY     ko00230  Purine metabolism
ENZYME      3.1.4.16
DBLINKS     PubChem: 5400
            ChEBI: 27844
            PDB-CCD: ACK
            3DMET: B01564
            NIKKAJI: J205.905C
ATOM        22
            1   C1y C    25.0173  -14.5285
            2   C1y C    24.5903  -15.7218
            3   N4y N    26.3042  -14.1132
            4   O2x O    23.8767  -13.6803
            5   C1y C    23.2041  -15.7801
            6   O2x O    25.0115  -17.1080
            7   C8y C    27.3746  -14.8502
            8   C8x C    26.7838  -12.7151
            9   C1y C    22.7771  -14.4699
            10  O2x O    22.7712  -17.0963
            11  P1b P    23.8884  -17.9152
            12  C8y C    28.6088  -13.9436
            13  N5x N    27.5091  -16.2715
            14  N5x N    28.2344  -12.7268
            15  C1b C    21.4434  -14.0372
            16  O1c O    24.8710  -18.9037
            17  O1c O    22.8823  -18.9037
            18  C8y C    29.8605  -14.4993
            19  C8x C    28.8310  -16.8624
            20  O1a O    20.4024  -14.9730
            21  N5x N    30.0243  -15.9849
            22  N1a N    30.9659  -13.6745
BOND        25
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1 #Up
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 2
            19   15  20 1
            20   18  21 2
            21   18  22 1
            22    5   9 1
            23   10  11 1
            24   12  14 1
            25   19  21 1
///
ENTRY       C02354                      Compound
NAME        2',3'-Cyclic CMP
FORMULA     C9H12N3O7P
MASS        305.0413
REMARK
REACTION    R03929
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      3.1.4.16
DBLINKS     PubChem: 5401
            3DMET: B01565
            NIKKAJI: J32.847B
ATOM        20
            1   C1y C    24.8483  -16.0430
            2   C1y C    25.2752  -14.7797
            3   C1y C    23.4563  -16.0430
            4   O2x O    25.2869  -17.3648
            5   N4y N    26.6146  -14.3411
            6   O2x O    24.1347  -13.9317
            7   C1y C    23.0234  -14.7272
            8   O2x O    23.0293  -17.3707
            9   P1b P    24.1581  -18.1896
            10  C8y C    27.6674  -15.2828
            11  C8x C    26.9070  -12.9666
            12  C1b C    21.6841  -14.2884
            13  O1c O    25.1464  -19.1780
            14  O1c O    23.1462  -19.1780
            15  N5x N    29.0126  -14.8383
            16  O5x O    27.3865  -16.6572
            17  C8x C    28.2405  -12.5163
            18  O1a O    20.6371  -15.2243
            19  C8y C    29.3050  -13.4520
            20  N1a N    30.6443  -13.0193
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   10  16 2
            16   11  17 2
            17   12  18 1
            18   15  19 2
            19   19  20 1
            20    6   7 1
            21    8   9 1
            22   17  19 1
///
ENTRY       C02355                      Compound
NAME        2',3'-Cyclic UMP
FORMULA     C9H11N2O8P
MASS        306.0253
REMARK
REACTION    R03538
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      3.1.4.16
DBLINKS     PubChem: 5402
            3DMET: B01566
            NIKKAJI: J380.961G
ATOM        20
            1   C1y C    24.8483  -16.0431
            2   C1y C    25.2753  -14.7798
            3   C1y C    23.4563  -16.0431
            4   O2x O    25.2812  -17.3650
            5   N4y N    26.6088  -14.3412
            6   O2x O    24.1348  -13.9317
            7   C1y C    23.0234  -14.7272
            8   O2x O    23.0294  -17.3709
            9   P1b P    24.1582  -18.1898
            10  C8y C    27.6675  -15.2829
            11  C8x C    26.9072  -12.9666
            12  C1b C    21.6841  -14.2885
            13  O1c O    25.1465  -19.1782
            14  O1c O    23.1462  -19.1782
            15  N4x N    29.0128  -14.8383
            16  O5x O    27.3867  -16.6573
            17  C8x C    28.2407  -12.5163
            18  O1a O    20.6371  -15.2244
            19  C8y C    29.3052  -13.4521
            20  O5x O    30.6504  -13.0194
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   10  16 2
            16   11  17 2
            17   12  18 1
            18   15  19 1
            19   19  20 2
            20    6   7 1
            21    8   9 1
            22   17  19 1
///
ENTRY       C02356                      Compound
NAME        (S)-2-Aminobutanoate;
            (S)-2-Aminobutanoic acid;
            (S)-2-Aminobutyric acid
FORMULA     C4H9NO2
MASS        103.0633
REMARK
DBLINKS     PubChem: 5403
            ChEBI: 28340 35619
            LIPIDMAPS: LMFA01100034
            PDB-CCD: ABA UNK
            3DMET: B01567
            NIKKAJI: J7.749F
ATOM        7
            1   C1c C    -0.0931   -0.1621
            2   C6a C     0.5552    0.2138
            3   C1b C    -0.7414    0.2138
            4   N1a N    -0.0931   -0.9103
            5   O6a O     1.2069   -0.1621
            6   O6a O     0.5552    0.9655
            7   C1a C    -1.3931   -0.1621
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C02357                      Compound
NAME        2-Chlorobenzoate;
            2-Chlorobenzoic acid;
            o-Chlorobenzoic acid
FORMULA     C7H5ClO2
MASS        155.9978
REACTION    R01033
PATHWAY     ko00632  Benzoate degradation via CoA ligation
ENZYME      1.14.12.13
DBLINKS     CAS: 118-91-2
            PubChem: 5404
            ChEBI: 30793
            3DMET: B00430
            NIKKAJI: J26.900J
ATOM        10
            1   C8y C    28.2466  -16.5881
            2   C8y C    29.4704  -17.2801
            3   C8x C    27.0419  -17.2801
            4   C6a C    28.3101  -15.1913
            5   C8x C    29.4704  -18.6897
            6   X   Cl   30.6750  -16.5816
            7   C8x C    27.0419  -18.6897
            8   O6a O    29.4447  -14.4928
            9   O6a O    27.0354  -14.4992
            10  C8x C    28.2466  -19.4010
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  10 2
///
ENTRY       C02359                      Compound
NAME        2-Fluorobenzoate;
            2-Fluorobenzoic acid
FORMULA     C7H5FO2
MASS        140.0274
REACTION    R08100 R08101
PATHWAY     ko00364  Fluorobenzoate degradation
            ko01100  Metabolic pathways
ENZYME      1.14.12.10
DBLINKS     CAS: 445-29-4
            PubChem: 5405
            ChEBI: 19577 27839
            NIKKAJI: J26.901H
ATOM        10
            1   C8y C    17.8168  -14.4118
            2   C8y C    19.0396  -15.1098
            3   C8x C    16.6131  -15.1098
            4   C6a C    17.8803  -13.0926
            5   C8x C    19.0396  -16.5183
            6   X   F    20.2433  -14.4118
            7   C8x C    16.6131  -16.5183
            8   O6a O    19.0903  -12.3947
            9   O6a O    16.6702  -12.4010
            10  C8x C    17.8168  -17.2290
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  10 2
///
ENTRY       C02360                      Compound
NAME        2-Hydroxyadipate;
            2-Hydroxyadipic acid
FORMULA     C6H10O5
MASS        162.0528
REACTION    R01932
ENZYME      1.1.1.172
DBLINKS     PubChem: 5406
            ChEBI: 17023
            NIKKAJI: J428.482H
ATOM        11
            1   C1b C    19.0641  -14.4017
            2   C1c C    20.2740  -15.1031
            3   C1b C    17.8478  -15.1031
            4   C6a C    21.4840  -14.4017
            5   O1a O    20.2740  -16.4996
            6   C1b C    16.6379  -14.4017
            7   O6a O    22.6939  -15.1031
            8   O6a O    21.4774  -12.9988
            9   C6a C    15.4216  -15.1031
            10  O6a O    14.2117  -14.3952
            11  O6a O    15.4281  -16.4996
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       C02362                      Compound
NAME        2-Oxosuccinamate;
            2-Oxosuccinamic acid;
            gamma-Aminooxaloacetate;
            Oxaloacetamid
FORMULA     C4H5NO4
MASS        131.0219
REACTION    R00348 R01346 R05457
PATHWAY     ko00250  Alanine, aspartate and glutamate metabolism
            ko00253  Tetracycline biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.6.1.14        3.5.1.3
DBLINKS     PubChem: 5407
            ChEBI: 16327
            3DMET: B01568
            NIKKAJI: J2.362.002B
ATOM        9
            1   C5a C    17.7944  -15.0863
            2   C1b C    19.0113  -14.3910
            3   C6a C    17.7944  -16.4899
            4   O5a O    16.5839  -14.3910
            5   C5a C    19.0113  -12.9874
            6   O6a O    16.5839  -17.1853
            7   O6a O    19.0113  -17.1853
            8   N1a N    20.2218  -12.2918
            9   O5a O    17.7944  -12.2918
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C02363                      Compound
NAME        3-Ethoxybenzoate;
            3-Ethoxybenzoic acid
FORMULA     C9H10O3
MASS        166.063
DBLINKS     CAS: 621-51-2
            PubChem: 5408
            ChEBI: 27990 36648
            NIKKAJI: J100.252J
ATOM        12
            1   C8y C    17.8141  -16.4839
            2   C8x C    17.8141  -15.0742
            3   C8x C    16.5899  -17.2016
            4   O2a O    19.0187  -17.1825
            5   C8y C    16.5899  -14.3821
            6   C8x C    15.3853  -16.4839
            7   C1b C    20.2235  -16.4839
            8   C8x C    15.3853  -15.0742
            9   C6a C    16.5836  -12.9852
            10  C1a C    21.4346  -17.1760
            11  O6a O    17.7947  -12.2929
            12  O6a O    15.3725  -12.2994
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    9  12 2
            12    6   8 1
///
ENTRY       C02364                      Compound
NAME        3-Fluorobenzoate;
            3-Fluorobenzoic acid
FORMULA     C7H5FO2
MASS        140.0274
REACTION    R08108 R08109
PATHWAY     ko00364  Fluorobenzoate degradation
            ko01100  Metabolic pathways
ENZYME      1.14.12.10
DBLINKS     CAS: 455-38-9
            PubChem: 5409
            ChEBI: 20021 28665
            NIKKAJI: J47.806G
ATOM        10
            1   C8y C    17.8170  -14.4171
            2   C8x C    19.0388  -15.1080
            3   C8x C    16.6077  -15.1080
            4   C6a C    17.8805  -13.0224
            5   C8y C    19.0388  -16.5154
            6   C8x C    16.6077  -16.5154
            7   O6a O    19.0895  -12.3315
            8   O6a O    16.6714  -12.3380
            9   C8x C    17.8170  -17.2319
            10  X   F    20.2416  -17.2126
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6   9 2
///
ENTRY       C02366                      Compound
NAME        3-Methyloxindole;
            1,3-Dihydro-3-methyl-2H-indol-2-one
FORMULA     C9H9NO
MASS        147.0684
REACTION    R03930
ENZYME      1.3.1.17
DBLINKS     CAS: 1504-06-9
            PubChem: 5410
            ChEBI: 17397
            NIKKAJI: J70.978F
ATOM        11
            1   C8y C    25.0711  -14.6164
            2   C8y C    25.0769  -16.0194
            3   N1x N    26.4040  -14.1780
            4   C8x C    23.8727  -13.9206
            5   C1y C    26.4157  -16.4461
            6   C8x C    23.8727  -16.7210
            7   C5x C    27.2340  -15.3120
            8   C8x C    22.6567  -14.6222
            9   C1a C    26.8541  -17.7790
            10  C8x C    22.6567  -16.0194
            11  O5x O    28.6313  -15.3062
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    5   7 1
            12    8  10 2
///
ENTRY       C02367                      Compound
NAME        3-Oxododecanoic acid;
            3-Oxododecanoate
FORMULA     C12H22O3
MASS        214.1569
REMARK
REACTION    R03747
ENZYME      4.1.1.56
DBLINKS     PubChem: 5411
            ChEBI: 18037
            PDB-CCD: 3LA
            3DMET: B00431
            NIKKAJI: J206.129E
ATOM        15
            1   C5a C    22.0325  -15.1184
            2   C1b C    20.8161  -15.8199
            3   C1b C    23.2422  -15.8199
            4   O5a O    22.0325  -13.7921
            5   C1b C    19.6062  -15.1184
            6   C6a C    24.4520  -15.1184
            7   C1b C    18.3965  -15.8199
            8   O6a O    25.6619  -15.8262
            9   O6a O    24.4520  -13.7921
            10  C1b C    17.1801  -15.1184
            11  C1b C    15.9705  -15.8199
            12  C1b C    14.7606  -15.1184
            13  C1b C    13.5444  -15.8199
            14  C1b C    12.3345  -15.1184
            15  C1a C    11.1183  -15.8199
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
///
ENTRY       C02370                      Compound
NAME        4-Chlorobenzoate;
            4-Chlorobenzoic acid
FORMULA     C7H5ClO2
MASS        155.9978
REACTION    R01307 R03932 R05252 R05359 R05472
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
            ko00621  Biphenyl degradation
            ko00623  2,4-Dichlorobenzoate degradation
            ko01100  Metabolic pathways
ENZYME      1.2.-.-         3.7.1.8         3.8.1.6         6.2.1.33
DBLINKS     CAS: 74-11-3
            PubChem: 5412
            ChEBI: 30747
            PDB-CCD: 174
            3DMET: B00432
            NIKKAJI: J5.259K
ATOM        10
            1   C8y C    29.8979  -16.1979
            2   C6a C    31.0033  -15.4449
            3   C8x C    28.5902  -15.5498
            4   C8x C    29.8935  -17.6046
            5   O6a O    32.2375  -16.0875
            6   O6a O    31.0126  -14.0577
            7   C8x C    27.4061  -16.3009
            8   C8x C    28.7094  -18.3557
            9   C8y C    27.4486  -17.7070
            10  X   Cl   26.2718  -18.4460
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10    8   9 1
///
ENTRY       C02371                      Compound
NAME        4-Fluorobenzoate;
            4-Fluorobenzoic acid
FORMULA     C7H5FO2
MASS        140.0274
REACTION    R08110 R08117
PATHWAY     ko00364  Fluorobenzoate degradation
            ko01100  Metabolic pathways
ENZYME      1.14.12.10      6.2.1.33
DBLINKS     CAS: 456-22-4
            PubChem: 5413
            ChEBI: 20364 27893
            NIKKAJI: J43.545G
ATOM        10
            1   C8y C    18.4100  -13.7162
            2   C6a C    18.4037  -12.3214
            3   C8x C    17.2008  -14.4072
            4   C8x C    19.6320  -14.4072
            5   O6a O    19.6129  -11.6302
            6   O6a O    17.1943  -11.6367
            7   C8x C    17.2008  -15.8148
            8   C8x C    19.6320  -15.8148
            9   C8y C    18.4100  -16.5251
            10  X   F    18.4037  -17.9199
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10    8   9 1
///
ENTRY       C02372                      Compound
NAME        4-Hydroxyaniline;
            4-Aminophenol;
            p-Aminophenol;
            4-Aminobenzenol
FORMULA     C6H7NO
MASS        109.0528
REACTION    R02561 R02562 R05482 R05485 R06852
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
            ko00623  2,4-Dichlorobenzoate degradation
ENZYME      1.4.-.-         1.14.13.27
DBLINKS     CAS: 123-30-8
            PubChem: 5414
            ChEBI: 17602
            PDB-CCD: 4NL
            NIKKAJI: J3.620J
ATOM        8
            1   C8y C    30.0522  -16.2373
            2   C8x C    30.0522  -17.6427
            3   C8x C    28.8400  -15.5405
            4   N1a N    31.2644  -15.5405
            5   C8x C    28.8400  -18.3395
            6   C8x C    27.6278  -16.2373
            7   C8y C    27.6278  -17.6427
            8   O1a O    26.4156  -18.3395
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     6   7 2
///
ENTRY       C02373                      Compound
NAME        4-Methylpentanal;
            Isocaproaldehyde;
            Isohexanal
FORMULA     C6H12O
MASS        100.0888
REACTION    R02724 R03933 R04676
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.14.15.6
DBLINKS     CAS: 1119-16-0
            PubChem: 5415
            ChEBI: 17998
            PDB-CCD: MOP
            3DMET: B00433
            NIKKAJI: J49.658H
ATOM        7
            1   C1b C    17.8525  -15.7885
            2   C1c C    16.6426  -15.0870
            3   C1b C    19.0687  -15.0870
            4   C1a C    15.4264  -15.7885
            5   C1a C    16.6426  -13.6907
            6   C4a C    20.2786  -15.7885
            7   O4a O    21.4885  -15.0870
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     6   7 2
///
ENTRY       C02374                      Compound
NAME        5'-Dephospho-DNA
FORMULA     C10H17O8PR2(C5H8O5PR)n
REACTION    R03840
ENZYME      2.7.1.78
DBLINKS     PubChem: 5416
ATOM        33
            1   C1y C    -0.0483    0.3690
            2   C1y C     0.2069   -0.4103
            3   O2x O     0.6069    0.8414
            4   C1b C    -0.8690    0.6310
            5   C1x C     1.0414   -0.4103
            6   O2b O    -0.2966   -1.1103
            7   C1y C     1.2759    0.3552
            8   O2b O    -1.0483    1.8035
            9   P1b P    -0.3000   -1.9690
            10  R   R     2.0655    0.6034
            11  P1b P    -1.8517    1.8000
            12  O2b O     0.5621   -1.9690
            13  O1c O    -0.3034   -2.8310
            14  O1c O    -1.1586   -1.9655
            15  O2b O    -1.8448    2.6034
            16  O1c O    -1.8552    0.9897
            17  O1c O    -2.6586    1.8035
            18  C1b C     0.7345   -3.1414
            19  C1y C    -1.3724    3.2621
            20  C1y C     1.5552   -3.4069
            21  C1y C    -1.6241    4.0310
            22  C1x C    -0.5379    3.2621
            23  O2x O     2.2138   -2.9310
            24  C1y C     1.8069   -4.1897
            25  O2x O    -0.9690    4.5069
            26  C1b C    -2.3931    4.2759
            27  C1y C    -0.3000    4.0207
            28  C1y C     2.8793   -3.4172
            29  C1x C     2.6448   -4.1897
            30  O1a O     1.3000   -4.8793
            31  O1a O    -2.9966    3.7276
            32  R   R     0.4897    4.2586
            33  R   R     3.6966   -3.1483
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   19  15 1 #Down
            19   20  18 1 #Up
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1 #Up
            33    5   7 1
            34   25  27 1
            35   28  29 1
BRACKET     1    -1.4000    1.1000   -0.5276    1.1000
            1     1.0621   -2.6621    0.1793   -2.6621
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   9  10  12  13  14
  REPEAT    1
///
ENTRY       C02375                      Compound
NAME        4-Chlorocatechol
FORMULA     C6H5ClO2
MASS        143.9978
REACTION    R04258 R05406 R05441 R07793
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.1       1.13.11.2       1.14.13.20      1.14.-.-
DBLINKS     CAS: 2138-22-9
            PubChem: 5417
            ChEBI: 27772
            PDB-CCD: 4CL
            3DMET: B00434
            NIKKAJI: J1.798A
ATOM        9
            1   C8y C    29.4376  -16.2492
            2   C8y C    28.2211  -15.5514
            3   C8x C    29.4376  -17.6581
            4   O1a O    30.6414  -15.5514
            5   C8x C    27.0108  -16.2492
            6   O1a O    28.2146  -14.1619
            7   C8y C    28.2211  -18.3687
            8   C8x C    27.0108  -17.6581
            9   X   Cl   28.2146  -19.7582
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7   8 2
///
ENTRY       C02376                      Compound
NAME        5-Methylcytosine
FORMULA     C5H7N3O
MASS        125.0589
REACTION    R01411
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      3.5.4.1
DBLINKS     CAS: 554-01-8
            PubChem: 5418
            ChEBI: 27551
            3DMET: B00435
            NIKKAJI: J9.416A
ATOM        9
            1   C8y C    18.4037  -14.0319
            2   C8y C    19.6262  -14.7231
            3   N5x N    17.2003  -14.7231
            4   N1a N    18.4037  -12.6365
            5   C8x C    19.6262  -16.1313
            6   C1a C    20.8296  -14.0254
            7   C8y C    17.2003  -16.1313
            8   N4x N    18.4037  -16.8419
            9   O5x O    15.9904  -16.8226
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7   8 1
///
ENTRY       C02377                      Compound
NAME        5-Oxoprolyl-tRNA
FORMULA     C15H22NO12PR2(C5H8O6PR)n
DBLINKS     PubChem: 5419
ATOM        44
            1   C1y C     0.1276    0.5276
            2   C1y C    -0.0897    1.1828
            3   C1y C     0.8276    0.5276
            4   O2b O    -0.2966   -0.0621
            5   O2x O     0.4655    1.5793
            6   C1b C    -0.7759    1.4034
            7   C1y C     1.0241    1.1690
            8   O1a O     1.2379   -0.0310
            9   P1b P    -0.2966   -0.7828
            10  O2b O    -0.9276    2.3862
            11  R   R     1.6862    1.3793
            12  O2b O     0.4276   -0.7828
            13  O1c O    -0.3000   -1.5069
            14  O1c O    -1.0207   -0.7793
            15  P1b P    -1.6035    2.3828
            16  C1b C     0.5690   -1.7655
            17  O2b O    -1.5966    3.0586
            18  O1c O    -1.6069    1.7035
            19  O1c O    -2.2793    2.3862
            20  C1y C     1.2586   -1.9897
            21  C1y C    -1.2000    3.6138
            22  C1y C     1.4724   -2.6448
            23  O2x O     1.8138   -1.5931
            24  C1y C    -1.4103    4.2586
            25  C1y C    -0.5000    3.6138
            26  O7a O     1.0448   -3.2276
            27  C1y C     2.1759   -2.6448
            28  C1y C     2.3724   -2.0000
            29  O2x O    -0.8621    4.6586
            30  C1b C    -2.0586    4.4621
            31  C1y C    -0.2966    4.2483
            32  O1a O    -0.0897    3.0552
            33  C7a C     0.3552   -3.1517
            34  O1a O     2.5862   -3.2034
            35  R   R     3.0586   -1.7724
            36  O1a O    -2.5621    3.9966
            37  R   R     0.3655    4.4517
            38  C1y C    -0.0517   -3.7138
            39  O6a O     0.0759   -2.5172
            40  C1x C    -0.7517   -3.7103
            41  N1x N     0.1552   -4.3724
            42  C1x C    -0.9655   -4.3655
            43  C5x C    -0.4069   -4.7759
            44  O5x O    -0.4103   -5.4690
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1 #Down
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1
            33   27  34 1 #Down
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   33  38 1
            38   33  39 2
            39   38  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43   43  44 2
            44    5   7 1
            45   27  28 1
            46   29  31 1
            47   42  43 1
BRACKET     1    -1.2310    1.7897   -0.4897    1.7897
            1     0.8517   -1.3690    0.1000   -1.3690
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C02378                      Compound
NAME        6-Aminohexanoate;
            6-Aminohexanoic acid;
            Epsilcapramine;
            6-Aminocaproic acid
FORMULA     C6H13NO2
MASS        131.0946
REMARK      Same as: D00160
REACTION    R00059 R05356 R05507
PATHWAY     ko00930  Caprolactam degradation
            ko01100  Metabolic pathways
ENZYME      2.6.1.-         3.5.1.46        3.5.2.-
DBLINKS     CAS: 60-32-2
            PubChem: 5420
            ChEBI: 16586
            LIPIDMAPS: LMFA01100035
            PDB-CCD: ACA
            3DMET: B00436
            NIKKAJI: J1.398F
ATOM        9
            1   C1b C    21.8300  -17.6973
            2   C1b C    23.0454  -18.3901
            3   C1b C    20.6147  -18.3960
            4   C6a C    24.2549  -17.6855
            5   C1b C    19.4054  -17.7032
            6   O6a O    25.4702  -18.3843
            7   O6a O    24.2549  -16.2824
            8   C1b C    18.1900  -18.4018
            9   N1a N    16.9747  -17.7090
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
///
ENTRY       C02379                      Compound
NAME        6-Hydroxymellein
FORMULA     C10H10O4
MASS        194.0579
REACTION    R03934
ENZYME      2.1.1.108
DBLINKS     PubChem: 5421
            ChEBI: 16368
            KNApSAcK: C00000554
            NIKKAJI: J500.131E
ATOM        14
            1   C8y C    18.2954  -13.6339
            2   C8y C    18.2954  -15.0290
            3   C8x C    17.0841  -12.9426
            4   C1x C    19.5066  -12.9236
            5   C8y C    17.0841  -15.7331
            6   C7x C    19.5131  -15.7266
            7   C8y C    15.8918  -13.6339
            8   C1y C    20.7243  -13.6274
            9   C8x C    15.8918  -15.0290
            10  O1a O    17.0841  -17.1155
            11  O7x O    20.7306  -15.0355
            12  O6a O    19.5131  -17.1091
            13  O1a O    14.6995  -12.9426
            14  C1a C    21.4600  -12.3654
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1 #Up
            14    7   9 1
            15    8  11 1
///
ENTRY       C02380                      Compound
NAME        6-Mercaptopurine;
            Mercaptopurine
FORMULA     C5H4N4S
MASS        152.0157
REMARK      Same as: D04931
REACTION    R08234 R08235 R08236 R08237
PATHWAY     ko00983  Drug metabolism - other enzymes
ENZYME      1.17.3.2        2.1.1.67        2.4.2.8
DBLINKS     CAS: 50-44-2
            PubChem: 5422
            ChEBI: 2208
            PDB-CCD: PM6
            NIKKAJI: J2.298E
ATOM        10
            1   C8y C    23.8000  -16.9400
            2   C8y C    23.8000  -18.3400
            3   C8y C    24.9900  -16.2400
            4   N4x N    24.9900  -19.0400
            5   N5x N    26.1800  -16.9400
            6   S0  S    24.9900  -14.8400
            7   C8x C    26.1800  -18.3400
            8   N4x N    22.4000  -16.4500
            9   C8x C    21.6300  -17.6400
            10  N5x N    22.4000  -18.7600
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   7 2
            8     1   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
///
ENTRY       C02381                      Compound
NAME        6-Methoxymellein
FORMULA     C11H12O4
MASS        208.0736
REACTION    R03934
ENZYME      2.1.1.108
DBLINKS     CAS: 13410-15-6
            PubChem: 5423
            ChEBI: 16252
            KNApSAcK: C00003004
            3DMET: B01569
            NIKKAJI: J14.898I
ATOM        15
            1   C8y C    18.3265  -15.5063
            2   C8y C    18.3265  -14.1099
            3   C8y C    17.1142  -16.2109
            4   C7x C    19.5453  -16.2045
            5   C8x C    17.1142  -13.4180
            6   C1x C    19.5326  -13.3990
            7   C8x C    15.9209  -15.5063
            8   O1a O    17.1080  -17.5946
            9   O7x O    20.6940  -15.5125
            10  O6a O    19.5388  -17.5881
            11  C8y C    15.9209  -14.1099
            12  C1y C    20.7513  -14.1035
            13  O2a O    14.7213  -13.4180
            14  C1a C    21.4938  -12.8404
            15  C1a C    14.7213  -12.1106
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 1 #Up
            14   13  15 1
            15    7  11 1
            16    9  12 1
///
ENTRY       C02385                      Compound
NAME        Amino acid(Arg-);
            Arginine;
            2-Amino-5-guanidinovaleric acid
FORMULA     C6H14N4O2
MASS        174.1117
REACTION    R02854 R03935
ENZYME      3.4.13.4
DBLINKS     PubChem: 5424
            ChEBI: 29016
            NIKKAJI: J9.182K
ATOM        12
            1   C1b C    24.3513  -20.5851
            2   C1b C    23.1745  -21.2674
            3   C1c C    25.5283  -21.2674
            4   C1b C    21.9911  -20.5851
            5   C6a C    26.7115  -20.5851
            6   N1a N    25.5283  -22.6260
            7   N1b N    20.3314  -21.2237
            8   O6a O    26.7115  -19.2266
            9   O6a O    27.8886  -21.2674
            10  C2c C    19.1482  -20.5412
            11  N1a N    19.1482  -19.1764
            12  N2a N    17.9711  -21.2237
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C02389                      Compound
NAME        p-Benzosemiquinone;
            4-Hydroxyphenoxy radical
FORMULA     C6H5O2
MASS        109.029
DBLINKS     PubChem: 5425
            3DMET: B00437
            NIKKAJI: J520.008C
ATOM        8
            1   C8y C     5.8209   -7.4894
            2   C8x C     4.6048   -6.7686
            3   C8x C     7.0435   -6.7686
            4   O1a O     5.8145   -8.8855
            5   C8x C     4.6048   -5.3528
            6   C8x C     7.0435   -5.3528
            7   C8y C     5.8209   -4.6578
            8   O1a O     5.8145   -3.3256
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     6   7 2
///
ENTRY       C02390                      Compound
NAME        Methylazoxymethanol;
            CH3-N(O)=N-CH2OH
FORMULA     C2H6N2O2
MASS        90.0429
REACTION    R03547
ENZYME      2.4.1.171
DBLINKS     CAS: 590-96-5
            PubChem: 5426
            ChEBI: 29323
            3DMET: B00438
            NIKKAJI: J1.642J
ATOM        6
            1   N2b N     0.3241   -0.3069
            2   N2b N    -0.7552    0.0552 #+
            3   C1b C     0.9724    0.0690
            4   C1a C    -1.4069   -0.3172
            5   O3a O    -0.7552    0.8069 #-
            6   O1a O     1.6207   -0.3069
BOND        5
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
///
ENTRY       C02391                      Compound
NAME        Carboxylic ester
FORMULA     CO2R2
REACTION    R00630
ENZYME      3.1.1.1
DBLINKS     PubChem: 5427
            ChEBI: 33308
ATOM        5
            1   C7a C    -0.1414    0.2448
            2   O7a O    -0.1448   -0.5759
            3   O6a O     0.5724    0.6655
            4   R   R    -0.8552    0.6621
            5   R   R     0.5690   -0.9966
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
///
ENTRY       C02394                      Compound
NAME        Cinnamyl alcohol;
            3-Phenyl-2-propen-1-ol;
            Styrylcarbinol
FORMULA     C9H10O
MASS        134.0732
REACTION    R03054
PATHWAY     map01060  Biosynthesis of plant secondary metabolites
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.195
DBLINKS     CAS: 104-54-1
            PubChem: 5428
            ChEBI: 17177
            3DMET: B00439
            NIKKAJI: J106.769I J9.304A
ATOM        10
            1   C8y C    22.3118  -21.0749
            2   C8x C    21.1020  -21.7664
            3   C8x C    23.5346  -21.7664
            4   C2b C    22.3055  -19.6795
            5   C8x C    21.1020  -23.1747
            6   C8x C    23.5346  -23.1747
            7   C8x C    22.3118  -23.8851
            8   C2b C    21.1105  -18.9963
            9   C1b C    21.1040  -17.5756
            10  O1a O    19.8605  -16.8650
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1
            8     4   8 2
            9     8   9 1
            10    9  10 1
///
ENTRY       C02395                      Compound
NAME        Cyclohex-2-enone;
            2-Cyclohexen-1-one
FORMULA     C6H8O
MASS        96.0575
REACTION    R02234
ENZYME      1.3.99.14
DBLINKS     CAS: 930-68-7
            PubChem: 5429
            ChEBI: 15977
            3DMET: B00440
            NIKKAJI: J55.441C
ATOM        7
            1   C5x C    18.4037  -14.0466
            2   C1x C    17.2022  -14.7433
            3   C2x C    19.6243  -14.7433
            4   O5x O    18.4037  -12.6598
            5   C1x C    17.2022  -16.1492
            6   C2x C    19.6243  -16.1492
            7   C1x C    18.4037  -16.8586
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     6   7 1
///
ENTRY       C02396                      Compound
NAME        Cytochrome b-562
ENZYME      1.10.2.2 (C)
DBLINKS     PubChem: 5430
///
ENTRY       C02397                      Compound
NAME        Cytochrome b-566
ENZYME      1.10.2.2 (C)
DBLINKS     PubChem: 5431
///
ENTRY       C02398                      Compound
NAME        Cytochrome c-553
DBLINKS     PubChem: 5432
///
ENTRY       C02399                      Compound
NAME        D-Xylosylprotein;
            O-beta-D-Xylosylprotein;
            Protein O-D-xyloside
FORMULA     C9H14N2O7R2
REMARK      Same as: G00154
REACTION    R03356
ENZYME      2.4.2.33
DBLINKS     PubChem: 5433
ATOM        20
            1   C1c C    32.9000  -20.9300
            2   C5a C    34.1600  -21.6300
            3   N1b N    32.9000  -19.5300
            4   C1b C    31.7100  -21.6300
            5   N1b N    35.3500  -20.9300
            6   O5a O    34.1600  -23.1000
            7   C5a C    34.1600  -18.8300
            8   O2a O    30.5200  -20.9300
            9   R   R    36.5400  -21.6300
            10  O5a O    34.1600  -17.5000
            11  R   R    35.3500  -19.5300
            12  C1y C    29.3076  -21.6300
            13  O2x O    28.1121  -20.9396
            14  C1x C    26.8996  -21.6395
            15  C1y C    26.8994  -23.0395
            16  C1y C    28.0949  -23.7299
            17  C1y C    29.3074  -23.0300
            18  O1a O    25.6870  -23.7395
            19  O1a O    30.5198  -23.7300
            20  O1a O    28.0949  -25.1299
BOND        20
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11   12   8 1 #Up
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   12  17 1
            18   15  18 1 #Down
            19   17  19 1 #Down
            20   16  20 1 #Up
///
ENTRY       C02400            PK        Compound
NAME        Demethylmacrocin;
            2'''-O-Demethyllactenocin
FORMULA     C44H73NO17
MASS        887.4879
SEQUENCE    0 Mtk  1 Mtd  2 Mtd  3 Man  4 Mte  5 Etk  6 Mtk  7 Man
  GENE      0-2 tylG [UP:O33954]; 3 tylG [UP:O33955]; 4-5 tylG [UP:O33956];
            6 tylG [UP:O33957]; 7 tylG [UP:O33958]
  ORGANISM  Actinomycetes; Streptomyces fradiae
REMARK
REACTION    R02859 R06452
PATHWAY     ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.102       2.4.1.-
DBLINKS     PubChem: 5434
            ChEBI: 15906
            KNApSAcK: C00018437
            3DMET: B01570
            NIKKAJI: J138.421J
ATOM        62
            1   C1y C    28.5122  -18.5264
            2   C1y C    29.6230  -19.1870
            3   O2a O    27.5010  -19.8007
            4   C1y C    28.5122  -17.2520
            5   C1y C    30.7336  -18.5264
            6   N1c N    29.6230  -20.4672
            7   C1y C    25.8874  -21.0576
            8   O2x O    29.6230  -16.6207
            9   C1a C    27.4074  -16.6207
            10  C1y C    30.7336  -17.2520
            11  O1a O    31.8560  -19.1870
            12  C1a C    28.4714  -21.5779
            13  C1a C    30.9382  -21.7298
            14  C1x C    25.8874  -22.3437
            15  O2x O    24.7534  -20.4204
            16  O2a O    32.6803  -15.3170
            17  C1z C    24.7534  -22.9867
            18  C1y C    23.6426  -21.0576
            19  C1y C    30.6870  -12.8325
            20  C1y C    23.6426  -22.3437
            21  C1a C    25.6944  -23.9922
            22  O1a O    23.9057  -24.0975
            23  C1a C    22.5435  -20.4204
            24  C1y C    30.6753  -11.5113
            25  C1y C    29.5586  -13.4930
            26  O1a O    22.5435  -22.9867
            27  C1x C    29.5411  -10.8681
            28  C1b C    31.7918  -10.8566
            29  C1y C    29.5645  -14.8258
            30  C1a C    28.5998  -12.6747
            31  C1y C    29.5411   -9.5763
            32  C4a C    32.9026  -11.4996
            33  C1x C    28.4186  -15.4806
            34  O1a O    30.6753  -15.4572
            35  C5x C    28.4129   -8.9450
            36  C1a C    30.6402   -8.9390
            37  O4a O    34.0132  -10.8332
            38  C7x C    27.2846  -14.7790
            39  C2x C    27.3021   -9.5763
            40  O5x O    28.4129   -7.6472
            41  O7x O    26.1447  -15.4339
            42  O6a O    27.2670  -13.4872
            43  C2x C    27.3021  -10.8681
            44  C1y C    24.9639  -14.7616
            45  C2y C    26.0922  -11.5113
            46  C1y C    25.0163  -13.4755
            47  C1b C    23.8823  -15.4163
            48  C2x C    26.1447  -12.8091
            49  C1a C    25.0514  -10.8681
            50  C1b C    23.8940  -12.8266
            51  C1a C    23.8764  -16.7024
            52  O2a O    22.3740  -13.9373
            53  C1y C    20.5617  -15.3521
            54  C1y C    20.5617  -16.6324
            55  O2x O    19.4452  -14.7148
            56  C1y C    19.4452  -17.2754
            57  O1a O    21.6784  -17.2754
            58  C1y C    18.3346  -15.3521
            59  C1y C    18.3346  -16.6324
            60  O1a O    19.4452  -18.5615
            61  C1a C    17.2296  -14.7148
            62  O1a O    17.2296  -17.2754
BOND        65
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15   10  16 1 #Up
            16   14  17 1
            17   15  18 1
            18   19  16 1 #Down
            19   17  20 1
            20   17  21 1 #Down
            21   17  22 1 #Up
            22   18  23 1 #Down
            23   19  24 1
            24   19  25 1
            25   20  26 1 #Up
            26   24  27 1
            27   24  28 1 #Down
            28   25  29 1
            29   25  30 1 #Down
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1 #Down
            36   32  37 2
            37   33  38 1
            38   35  39 1
            39   35  40 2
            40   38  41 1
            41   38  42 2
            42   39  43 2
            43   41  44 1
            44   43  45 1
            45   44  46 1
            46   44  47 1 #Down
            47   45  48 2
            48   45  49 1
            49   46  50 1 #Up
            50   47  51 1
            51   50  52 1
            52   53  52 1 #Up
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 1 #Down
            57   55  58 1
            58   56  59 1
            59   56  60 1 #Down
            60   58  61 1 #Up
            61   59  62 1 #Down
            62    8  10 1
            63   18  20 1
            64   46  48 1
            65   58  59 1
///
ENTRY       C02401                      Compound
NAME        Dialkylarylamine
FORMULA     C6H5NR2
DBLINKS     PubChem: 5435
ATOM        9
            1   C8y C    -0.1310    0.0862
            2   C8x C    -0.1310   -0.7000
            3   C8x C     0.5379    0.4724
            4   N1c N    -0.8000    0.4724
            5   C8x C     0.5379   -1.0931
            6   C8x C     1.2172    0.0862
            7   R   R    -1.6448   -0.0724
            8   R   R    -0.8069    1.4483
            9   C8x C     1.2172   -0.7000
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     6   9 2
///
ENTRY       C02403                      Compound
NAME        Fatty acid anion;
            Alkanate;
            Alkane acid
FORMULA     CO2R
REACTION    R00393
ENZYME      2.8.3.8
DBLINKS     PubChem: 5436
            ChEBI: 28868
ATOM        4
            1   C6a C    37.3857  -22.3995
            2   O6a O    37.3731  -23.8020
            3   R   R    36.1691  -21.7015
            4   O7a O    38.5897  -21.6952 #-
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1
///
ENTRY       C02404            Peptide   Compound
NAME        Fibrinopeptide B
SEQUENCE    Glp Gly Val Asn Asp Asn Glu Glu Gly Phe Phe Ser Ala Arg
  ORGANISM  Human [HSA:2244]
REMARK
COMMENT     peptide
DBLINKS     CAS: 36204-23-6
            PubChem: 5437
            NIKKAJI: J2.736.567A
///
ENTRY       C02405                      Compound
NAME        Formyl phosphate
FORMULA     CH3O5P
MASS        125.9718
REACTION    R00518
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
ENZYME      2.7.2.6
DBLINKS     PubChem: 5438
            ChEBI: 16729
            3DMET: B00441
            NIKKAJI: J852.762H
ATOM        7
            1   O2b O    18.2841  -14.7499
            2   P1b P    19.6795  -14.7436
            3   C7a C    17.0626  -15.4380
            4   O1c O    21.0812  -14.7436
            5   O1c O    19.6795  -13.3419
            6   O1c O    19.6795  -16.1389
            7   O6a O    15.8537  -14.7942
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
///
ENTRY       C02408                      Compound
NAME        Gelatin type III
DBLINKS     PubChem: 5441
///
ENTRY       C02409                      Compound
NAME        GlcMan9(GlcNAc)2
DBLINKS     PubChem: 5442
///
ENTRY       C02410                      Compound
NAME        Glucosylated DNA
FORMULA     C16H27O13PR2(C5H8O5PR)n
DBLINKS     PubChem: 5443
ATOM        44
            1   C1y C     1.6310   -2.4724
            2   C1y C     1.4103   -1.7966
            3   O2a O     1.1931   -3.0724
            4   C1x C     2.3552   -2.4724
            5   O2x O     1.9828   -1.3862
            6   C1b C     0.7000   -1.5655
            7   C1y C     0.6172   -3.4034
            8   C1y C     2.5586   -1.8069
            9   O2b O     0.5517   -0.5517
            10  O2x O     0.0448   -3.0724
            11  C1y C     0.6172   -4.0690
            12  R   R     3.2690   -1.5724
            13  P1b P    -0.1966   -0.5517
            14  C1y C    -0.5310   -3.4034
            15  C1y C     0.0448   -4.4000
            16  O1a O     1.1931   -4.4000
            17  O2b O    -0.1931    0.1931
            18  O1c O    -0.1966   -1.2966
            19  O1c O    -0.9379   -0.5483
            20  C1y C    -0.5310   -4.0690
            21  C1b C    -1.1069   -3.0724
            22  O1a O     0.0448   -5.0655
            23  C1y C     0.2448    0.8000
            24  O1a O    -1.1069   -4.4000
            25  O1a O    -1.6828   -3.4034
            26  C1y C     0.0207    1.4759
            27  C1x C     0.9655    0.8000
            28  O2x O     0.5931    1.8862
            29  C1b C    -0.6862    1.7035
            30  C1y C     1.1690    1.4621
            31  O2b O    -0.8414    2.7172
            32  R   R     1.8517    1.6793
            33  P1b P    -1.5414    2.7138
            34  O2b O    -1.5345    3.4138
            35  O1c O    -1.5448    2.0138
            36  O1c O    -2.2379    2.7172
            37  C1y C    -1.1241    3.9828
            38  C1y C    -1.3448    4.6483
            39  C1x C    -0.4000    3.9828
            40  O2x O    -0.7759    5.0621
            41  C1b C    -2.0103    4.8586
            42  C1y C    -0.1966    4.6414
            43  O1a O    -2.5310    4.3862
            44  R   R     0.4897    4.8483
BOND        47
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     6   9 1
            9     7  10 1
            10    7  11 1
            11    8  12 1 #Up
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   13  17 1
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20   14  21 1 #Up
            21   15  22 1 #Up
            22   23  17 1 #Down
            23   20  24 1 #Down
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   29  31 1
            31   30  32 1 #Up
            32   31  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36   37  34 1 #Down
            37   37  38 1
            38   37  39 1
            39   38  40 1
            40   38  41 1 #Up
            41   39  42 1
            42   41  43 1
            43   42  44 1 #Up
            44    5   8 1
            45   15  20 1
            46   28  30 1
            47   40  42 1
BRACKET     1    -1.1483    2.1000   -0.3897    2.1000
            1     0.9793   -1.1517    0.2207   -1.1517
            1  n
  ORIGINAL  1    9  13  17  18  19  23  26  27  28  29  30  32
  REPEAT    1
///
ENTRY       C02411                      Compound
NAME        Glutaconyl-1-CoA;
            4-Carboxybut-2-enoyl-CoA
FORMULA     C26H40N7O19P3S
MASS        879.1313
REACTION    R03028 R03884 R03937 R05579
PATHWAY     ko00632  Benzoate degradation via CoA ligation
            ko00650  Butanoate metabolism
ENZYME      1.3.99.7        2.8.3.12        4.1.1.70        4.2.1.-
DBLINKS     PubChem: 5444
            ChEBI: 15497
            3DMET: B04850
            NIKKAJI: J1.127.262B
ATOM        56
            1   N4y N    10.1608   -3.1010
            2   C1y C     9.8448   -4.4158
            3   C8y C     8.8357   -3.1010
            4   C8x C    10.1608   -2.3305
            5   C1y C     9.6199   -5.1270
            6   O2x O     9.2206   -3.9612
            7   C8y C     8.8357   -2.3305
            8   N5x N     8.1693   -3.4859
            9   N5x N     9.5020   -1.9490
            10  C1y C     8.8426   -5.1270
            11  O1a O    10.0635   -5.7409
            12  C1y C     8.6031   -4.4055
            13  C8y C     8.1693   -1.9525
            14  C8x C     7.5174   -3.1010
            15  O2b O     8.4576   -5.6720
            16  C1b C     7.8954   -4.1833
            17  N5x N     7.5174   -2.3305
            18  N1a N     8.1693   -1.2036
            19  P1b P     7.6491   -5.6685
            20  O2b O     6.8579   -4.6724
            21  O1c O     7.6319   -4.8393
            22  O1c O     6.9103   -5.6858
            23  O1c O     7.6595   -6.5046
            24  P1b P     5.6473   -4.6862
            25  O2c O     5.6473   -6.2893
            26  O1c O     5.6542   -3.9198
            27  O1c O     4.8836   -4.6724
            28  P1b P     5.6542   -7.8366
            29  O2b O     6.6323   -7.8366
            30  O1c O     5.6404   -8.7320
            31  O1c O     4.8733   -7.8401
            32  C1b C     7.0939   -7.4448
            33  C1d C     7.7533   -7.8228
            34  C1c C     8.4052   -7.4448
            35  C1a C     7.7464   -8.4961
            36  C1a C     7.7361   -7.0350
            37  C5a C     9.0647   -7.8228
            38  O1a O     8.4052   -6.6846
            39  N1b N     9.7199   -7.4414
            40  O5a O     9.0647   -8.5789
            41  C1b C    10.3760   -7.8194
            42  C1b C    11.0355   -7.4414
            43  C5a C    11.6874   -7.8194
            44  N1b N    12.3469   -7.4414
            45  O5a O    11.6874   -8.5754
            46  C1b C    13.0022   -7.8194
            47  C1b C    13.6582   -7.4414
            48  S2a S    14.3135   -7.8194
            49  C5a C    14.9667   -7.4417
            50  C2b C    15.6167   -7.8167
            51  C2b C    16.2708   -7.4417
            52  C1b C    16.9250   -7.8167
            53  C6a C    17.5750   -7.4417
            54  O6a O    18.2292   -7.8167
            55  O5a O    14.9652   -6.6864
            56  O6a O    17.5750   -6.6864
BOND        58
            1     4   9 2
            2     5  10 1
            3     5  11 1 #Down
            4     6  12 1
            5     7  13 1
            6     8  14 2
            7    10  15 1 #Down
            8    12  16 1 #Up
            9    13  17 2
            10   13  18 1
            11   15  19 1
            12   16  20 1
            13   19  21 1
            14   19  22 1
            15   19  23 2
            16   20  24 1
            17   24  25 1
            18   24  26 1
            19   24  27 2
            20   25  28 1
            21   28  29 1
            22   28  30 1
            23   28  31 2
            24   29  32 1
            25   32  33 1
            26   33  34 1
            27   33  35 1
            28   33  36 1
            29   34  37 1
            30   34  38 1
            31   37  39 1
            32   37  40 2
            33   39  41 1
            34   41  42 1
            35   42  43 1
            36   43  44 1
            37   43  45 2
            38   44  46 1
            39   46  47 1
            40   47  48 1
            41    7   9 1
            42   10  12 1
            43   14  17 1
            44   48  49 1
            45    2   1 1 #Up
            46   49  50 1
            47    1   3 1
            48   50  51 2
            49    1   4 1
            50   51  52 1
            51    2   5 1
            52   52  53 1
            53    2   6 1
            54   53  54 1
            55    3   7 2
            56   49  55 2
            57    3   8 1
            58   53  56 2
///
ENTRY       C02412                      Compound
NAME        Glycyl-tRNA(Gly)
FORMULA     C12H20NO11PR2(C5H8O6PR)n
REACTION    R03654 R05031 R08776 R08777 R08778
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      2.3.2.10        2.3.2.-         6.1.1.14
DBLINKS     PubChem: 5445
            ChEBI: 29156
ATOM        40
            1   C1y C    -0.1483    0.9034
            2   C1y C     0.1138    0.1138
            3   O2x O     0.5207    1.3862
            4   C1b C    -0.9793    1.1724
            5   C1y C     0.9586    0.1138
            6   O2b O    -0.3966   -0.5966
            7   C1y C     1.1966    0.8897
            8   O2b O    -1.1586    2.3586
            9   O1a O     1.4586   -0.5655
            10  P1b P    -0.4000   -1.4690
            11  R   R     1.9931    1.1414
            12  P1b P    -1.9759    2.3552
            13  O2b O     0.4724   -1.4690
            14  O1c O    -0.4034   -2.3379
            15  O1c O    -1.2724   -1.4655
            16  O2b O    -1.9690    3.1724
            17  O1c O    -1.9793    1.5345
            18  O1c O    -2.7931    2.3586
            19  C1b C     0.6483   -2.6552
            20  C1y C    -1.4862    3.8379
            21  C1y C     1.4793   -2.9241
            22  C1y C    -1.7448    4.6172
            23  C1y C    -0.6414    3.8379
            24  C1y C     1.7345   -3.7138
            25  O2x O     2.1483   -2.4414
            26  O2x O    -1.0828    5.1000
            27  C1b C    -2.5241    4.8621
            28  C1y C    -0.4000    4.6069
            29  O1a O    -0.1448    3.1586
            30  C1y C     2.5828   -3.7138
            31  O7a O     1.2241   -4.4172
            32  C1y C     2.8207   -2.9345
            33  O1a O    -3.1345    4.3103
            34  R   R     0.4000    4.8483
            35  O1a O     3.0862   -4.3966
            36  C7a C     0.3621   -4.3241
            37  R   R     3.6517   -2.6586
            38  C1b C    -0.1517   -5.0276
            39  O6a O     0.0103   -3.5310
            40  N1a N    -1.0138   -4.9345
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   20  16 1 #Down
            20   21  19 1 #Up
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   24  31 1 #Down
            31   25  32 1
            32   27  33 1
            33   28  34 1 #Up
            34   30  35 1 #Down
            35   31  36 1
            36   32  37 1 #Up
            37   36  38 1
            38   36  39 2
            39   38  40 1
            40    5   7 1
            41   26  28 1
            42   30  32 1
BRACKET     1    -1.5207    1.6379   -0.6310    1.6379
            1     0.9690   -2.1724    0.1000   -2.1724
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   9  10  11  13  14  15
  REPEAT    1
///
ENTRY       C02413                      Compound
NAME        Heptopyranosides
FORMULA     C13H24O7
MASS        292.1522
DBLINKS     PubChem: 5446
            NIKKAJI: J2.736.617A
ATOM        20
            1   C1y C    16.5618  -14.4441
            2   O2x O    15.3453  -13.7426
            3   C1y C    16.5618  -15.8475
            4   O7a O    17.7783  -13.7426
            5   C1y C    14.1287  -14.4441
            6   C1y C    15.3453  -16.5427
            7   O1a O    17.7783  -16.5427
            8   C7a C    17.7783  -12.3457
            9   C1y C    14.1287  -15.8475
            10  C1b C    12.9314  -13.7426
            11  O1a O    15.3453  -17.9393
            12  C1b C    18.9951  -11.6440
            13  O6a O    16.5683  -11.6377
            14  O1a O    12.9314  -16.5427
            15  O1a O    11.8564  -14.6436
            16  C1b C    20.2051  -12.3457
            17  C1b C    21.4218  -11.6505
            18  C1b C    22.6318  -12.3521
            19  C1b C    23.8420  -11.6505
            20  C1a C    25.0585  -12.3521
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20    6   9 1
///
ENTRY       C02415                      Compound
NAME        Histone-L-lysine
FORMULA     C7H13N3O2R2
REACTION    R03552 R03938
ENZYME      2.1.1.43        2.3.1.48
DBLINKS     PubChem: 5447
ATOM        14
            1   C1c C    25.9751  -22.0388
            2   C5a C    24.7646  -22.7405
            3   N1b N    25.9751  -20.6412
            4   C1b C    27.1854  -22.7405
            5   N1b N    23.5481  -22.0388
            6   O5a O    24.7646  -24.1382
            7   C5a C    24.7646  -19.9395
            8   C1b C    28.3959  -22.0388
            9   R   R    22.3376  -22.7405
            10  O5a O    23.5481  -20.6412
            11  R   R    24.7646  -18.5419
            12  C1b C    29.6064  -22.7405
            13  C1b C    30.8228  -22.0388
            14  N1a N    32.0333  -22.7405
BOND        13
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
///
ENTRY       C02419                      Compound
NAME        Hypotaurocyamine
FORMULA     C3H9N3O2S
MASS        151.0415
REACTION    R03939
ENZYME      2.7.3.6
DBLINKS     PubChem: 5450
            ChEBI: 16209
            NIKKAJI: J2.736.644I
ATOM        9
            1   S4a S    24.8932  -18.5537
            2   C1b C    26.0936  -19.2587
            3   C1b C    27.3057  -18.5654
            4   N1b N    28.5120  -19.2703
            5   C2c C    29.7239  -18.5770
            6   N1a N    29.7299  -17.1726
            7   N2a N    30.9362  -19.2763
            8   O1d O    23.6559  -19.2559
            9   O1d O    24.9035  -17.1634
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     1   8 1
            8     1   9 2
///
ENTRY       C02420                      Compound
NAME        Isobutyronitrile
FORMULA     C4H7N
MASS        69.0578
ENZYME      4.2.1.84 (I)
DBLINKS     CAS: 78-82-0
            PubChem: 5451
            NIKKAJI: J1.959C
ATOM        5
            1   C1c C    17.7811  -14.7666
            2   C3b C    18.9969  -14.0720
            3   C1a C    16.5721  -14.0655
            4   C1a C    17.7811  -16.1687
            5   N3a N    20.2124  -13.3772
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 3
///
ENTRY       C02421                      Compound
NAME        Isonicotineamide;
            Isonicotinamide
FORMULA     C6H6N2O
MASS        122.048
DBLINKS     CAS: 1453-82-3
            PubChem: 5452
            ChEBI: 6031
            NIKKAJI: J68.789H
ATOM        9
            1   C8y C    18.4100  -14.3863
            2   C8x C    17.2003  -15.0776
            3   C8x C    19.6262  -15.0776
            4   C5a C    18.4037  -12.9909
            5   C8x C    17.2003  -16.4859
            6   C8x C    19.6262  -16.4859
            7   N1a N    19.6069  -12.2932
            8   O5a O    17.1938  -12.2997
            9   N5x N    18.4100  -17.1963
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6   9 1
///
ENTRY       C02424                      Compound
NAME        L-Arginine ester
FORMULA     C6H13N4O2R
DBLINKS     PubChem: 5453
ATOM        13
            1   C1c C    20.2950  -15.0712
            2   C1b C    19.2461  -14.2646
            3   C7a C    21.4970  -14.6410
            4   N1a N    20.3354  -16.5260
            5   C1b C    18.1382  -15.0242
            6   O7a O    22.5401  -15.4307
            7   O6a O    21.4970  -13.3741
            8   C1b C    16.9538  -14.2993
            9   R   R    24.0249  -14.6588
            10  N1b N    15.4005  -15.1183
            11  C2c C    14.2168  -14.3302
            12  N1a N    13.1326  -15.1412
            13  N2a N    14.2226  -13.0162
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C02426                      Compound
NAME        L-Glyceraldehyde;
            L-2,3-Dihydroxypropionaldehyde;
            L-2,3-Dihydroxypropanal;
            L-Glycerose;
            L-Aldotriose
FORMULA     C3H6O3
MASS        90.0317
REMARK
DBLINKS     CAS: 497-09-6
            PubChem: 5454
            ChEBI: 27975
            3DMET: B01571
            NIKKAJI: J9.120K
ATOM        6
            1   C1c C    25.9698  -15.1959
            2   C1b C    25.2645  -16.4086
            3   C4a C    25.2761  -13.9834
            4   O1a O    27.3689  -15.2019
            5   O1a O    25.9581  -17.6269
            6   O4a O    23.8770  -13.9775
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 2
///
ENTRY       C02427                      Compound
NAME        L-Homocitrulline
FORMULA     C7H15N3O3
MASS        189.1113
REACTION    R01396
ENZYME      2.1.3.8
DBLINKS     CAS: 1190-49-4
            PubChem: 5455
            ChEBI: 17443
            NIKKAJI: J14.380D
ATOM        13
            1   C1b C    17.8267  -13.0145
            2   C1c C    16.6166  -12.3128
            3   C1b C    17.8267  -14.4112
            4   C6a C    16.6166  -10.9160
            5   N1a N    15.4001  -13.0145
            6   C1b C    19.0431  -15.1127
            7   O6a O    17.8267  -10.2146
            8   O6a O    15.4001  -10.2146
            9   C1b C    19.0431  -16.5158
            10  N1b N    20.2533  -17.2175
            11  C5a C    20.2533  -18.6143
            12  N1a N    19.0368  -19.3094
            13  O5a O    21.4568  -19.3223
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C02429                      Compound
NAME        L-Leucyl-protein
FORMULA     C8H15N2O3R(C2H2NOR)n
REACTION    R03813
ENZYME      2.3.2.6
DBLINKS     PubChem: 5456
ATOM        19
            1   N1b N    23.5200  -21.2800
            2   C1c C    24.7100  -20.5800
            3   C5a C    25.9700  -21.2800
            4   N1b N    27.1600  -20.5800
            5   O5a O    25.9700  -22.6800
            6   C1c C    28.3500  -21.2800
            7   R   R    28.3500  -22.6800
            8   C6a C    29.6100  -20.5800
            9   O6a O    29.6100  -19.1800
            10  O6a O    30.8000  -21.2800
            11  R   R    24.7100  -19.1800
            12  C5a C    22.3076  -20.5800
            13  C1c C    21.0951  -21.2800
            14  O5a O    22.3076  -19.1800
            15  N1a N    19.8827  -20.5800
            16  C1b C    21.0951  -22.6800
            17  C1c C    22.3076  -23.3800
            18  C1a C    22.3076  -24.7800
            19  C1a C    23.5200  -22.6800
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     6   7 1 #Down
            7     6   8 1
            8     8   9 2
            9     8  10 1
            10    2  11 1 #Up
            11    1  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1 #Down
            16   16  17 1
            17   17  18 1
            18   17  19 1
BRACKET     1    25.8300  -23.5900   25.8300  -19.1100
            1    28.4900  -19.1100   28.4900  -23.5900
            1  n
  ORIGINAL  1    3   4   5   6   7
  REPEAT    1
///
ENTRY       C02430                      Compound
NAME        L-Methionyl-tRNA;
            L-Methionyl-tRNA(Met)
FORMULA     C20H30N6O11PSR(C5H8O6PR)n
REACTION    R03659 R03940
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      2.1.2.9         6.1.1.10
DBLINKS     PubChem: 5457
            ChEBI: 16635
ATOM        53
            1   C1c C     7.9581  -22.8824
            2   C7a C     7.2822  -22.4410
            3   C1b C     8.6822  -22.4789
            4   N1a N     7.9822  -23.7134
            5   O6a O     6.5581  -22.8444
            6   C1b C     9.3960  -22.9030
            7   S2a S    10.1202  -22.4996
            8   C1a C    10.8271  -22.9237
            9   O7a O     7.2792  -21.6125
            10  N4y N     7.8081  -19.9759
            11  C8y C     8.4426  -20.4139
            12  C8x C     8.0943  -19.1483
            13  C8y C     9.1736  -19.8759
            14  N5x N     8.5219  -21.2552
            15  N5x N     8.9530  -19.1518
            16  C8y C     9.9185  -20.2035
            17  C8x C     9.3081  -21.6035
            18  N5x N    10.0150  -21.0863
            19  N1a N    10.5736  -19.7139
            20  C1y C     3.2736  -17.5621
            21  C1y C     3.0219  -16.8034
            22  C1y C     4.0839  -17.5621
            23  O2b O     2.7046  -18.6000
            24  O2x O     3.6633  -16.3345
            25  C1b C     2.6357  -15.9931
            26  C1y C     4.3184  -16.8138
            27  O1a O     4.5598  -18.2034
            28  P1b P     2.7046  -19.4034
            29  O2b O     1.8391  -15.9931
            30  R   R     5.0839  -16.5724
            31  O2b O     4.3012  -19.4103
            32  O1c O     2.7046  -20.1966
            33  O1c O     1.9115  -19.4034
            34  P1b P     0.5115  -15.9931
            35  C1b C     5.1977  -19.4103
            36  O2b O     0.5115  -15.1966
            37  O1c O     0.5115  -16.7931
            38  O1c O    -0.2850  -15.9931
            39  C1y C     5.7426  -20.2103
            40  C1y C     0.5115  -14.4000
            41  C1y C     5.9908  -20.9690
            42  O2x O     6.3839  -19.7448
            43  C1y C     0.2633  -13.6379
            44  C1y C     1.3253  -14.4000
            45  C1y C     6.8081  -20.9690
            46  O1a O     5.5467  -21.6643
            47  C1y C     7.0357  -20.2207
            48  O2x O     0.9046  -13.1776
            49  C1b C    -0.1161  -12.8776
            50  C1y C     1.5598  -13.6483
            51  O1a O     1.8012  -15.0414
            52  O1a O    -0.9092  -12.8776
            53  R   R     2.3253  -13.4103
BOND        57
            1    13  16 1
            2    14  17 2
            3    16  18 2
            4    16  19 1
            5    13  15 1
            6    17  18 1
            7     1   3 1
            8     1   4 1 #Down
            9     2   5 2
            10    2   9 1
            11    3   6 1
            12    6   7 1
            13    7   8 1
            14    1   2 1
            15   10  11 1
            16   10  12 1
            17   11  13 2
            18   11  14 1
            19   12  15 2
            20   20  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   25  29 1
            29   26  30 1 #Up
            30   28  31 1
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   31  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 2
            38   39  35 1 #Up
            39   40  36 1 #Down
            40   39  41 1
            41   39  42 1
            42   40  43 1
            43   40  44 1
            44   41  45 1
            45   41  46 1 #Down
            46   42  47 1
            47   43  48 1
            48   43  49 1 #Up
            49   44  50 1
            50   44  51 1 #Down
            51   45   9 1 #Down
            52   47  10 1 #Up
            53   49  52 1
            54   50  53 1 #Up
            55   24  26 1
            56   45  47 1
            57   48  50 1
BRACKET     1     1.1600  -16.4300    1.1600  -15.5500
            1     3.4600  -18.9200    3.4600  -19.8100
            1  n
  ORIGINAL  1   20  21  22  23  24  25  26  27  28  29  30  32  33
  REPEAT    1
///
ENTRY       C02431                      Compound
NAME        L-Rhamnofuranose
FORMULA     C6H12O5
MASS        164.0685
REACTION    R02438 R03942
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      1.1.1.173
DBLINKS     PubChem: 5458
            ChEBI: 16935
            3DMET: B04851
            NIKKAJI: J2.367.210C
ATOM        11
            1   C1y C    32.0224  -11.7339
            2   C1y C    32.4462  -13.0696
            3   O2x O    33.1398  -10.9183
            4   C1c C    30.6931  -11.2972
            5   C1y C    33.8461  -13.0696
            6   O1a O    31.6179  -14.1935
            7   C1y C    34.2829  -11.7339
            8   O1a O    30.4106   -9.9294
            9   C1a C    29.6528  -12.2284
            10  O1a O    34.6682  -14.1998
            11  O1a O    35.6056  -11.2972
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    7  11 1 #Either
            11    5   7 1
///
ENTRY       C02434                      Compound
NAME        Long-chain ester
FORMULA     C2H2O2R2
REACTION    R01999
ENZYME      2.3.1.75
DBLINKS     PubChem: 5460
ATOM        6
            1   R   R    16.8700  -19.4600
            2   C7a C    18.0824  -18.7600
            3   O6a O    18.0824  -17.3600
            4   O7a O    19.2949  -19.4600
            5   C1b C    20.5073  -18.7600
            6   R   R    21.7197  -19.4600
BOND        5
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     4   5 1
            5     5   6 1
///
ENTRY       C02436                      Compound
NAME        Methylated amine
FORMULA     CH4NR
REACTION    R02808
ENZYME      2.1.1.49
DBLINKS     PubChem: 5461
ATOM        3
            1   N1b N    18.3444  -14.4748
            2   C1a C    19.7300  -15.0038
            3   R   R    17.1556  -15.0413
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C02440                      Compound
NAME        N-Desulfoheparin;
            Heparamine
FORMULA     (C12H19NO17S2)n
DBLINKS     PubChem: 5462
ATOM        34
            1   C1y C    -0.7069   -0.7724
            2   C1y C    -0.7069   -1.4966
            3   O2a O     0.1345    0.0828
            4   O2x O    -1.3414   -0.4103
            5   C1y C    -1.3414   -1.8621
            6   O2a O    -0.1034   -1.9172
            7   C1y C     1.2276    0.7690
            8   C1y C    -1.9586   -0.7724
            9   C1y C    -1.9586   -1.4966
            10  O1a O    -1.3414   -2.5862
            11  S4a S     0.6241   -1.8621
            12  C1y C     1.2276    1.4931
            13  C1y C     1.8448    0.4069
            14  C6a C    -2.5897   -0.4138
            15  O1a O    -2.5897   -1.8621
            16  O1d O     0.6414   -2.5931
            17  O1d O     1.3207   -1.8000
            18  O1d O     0.6138   -1.1448
            19  O2x O     1.8448    1.8552
            20  C1b C     0.5966    1.8517
            21  C1y C     2.4793    0.7690
            22  O1a O     1.8448   -0.3172
            23  O6a O    -3.2138   -0.7759
            24  O6a O    -2.5897    0.3138
            25  Z   *    -4.5000   -1.8586
            26  C1y C     2.4793    1.4931
            27  O2a O    -0.1276    1.8552
            28  N1a N     3.1069    0.4069
            29  O1a O     3.1069    1.8552
            30  S4a S    -0.8483    1.8552
            31  Z   *     5.0862    2.6034
            32  O1d O    -0.8483    1.1310
            33  O1d O    -0.8483    2.5828
            34  O1d O    -1.5759    1.8552
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1
            23   14  24 2
            24   15  25 1
            25   19  26 1
            26   20  27 1
            27   21  28 1 #Down
            28   26  29 1 #Down
            29   27  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 2
            33   30  34 2
            34    8   9 1
            35   21  26 1
BRACKET     1    -3.6000   -2.2517   -3.6000   -1.4207
            1     4.1103    2.6483    4.1103    1.8207
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  26  27  28  29  30  32  33  34
  REPEAT    1
///
ENTRY       C02441                      Compound
NAME        N-Ethylmaleimide
FORMULA     C6H7NO2
MASS        125.0477
ENZYME      3.4.24.56 (I)
DBLINKS     CAS: 128-53-0
            PubChem: 5463
            ChEBI: 44485
            PDB-CCD: NEQ
            NIKKAJI: J21.254G
ATOM        9
            1   N1y N    18.3621  -14.6659
            2   C5x C    17.9314  -16.0090
            3   C5x C    17.2245  -13.8561
            4   C1b C    19.6924  -14.2288
            5   C2x C    16.5242  -16.0090
            6   O5x O    18.7540  -17.1335
            7   C2x C    16.1000  -14.6659
            8   O5x O    17.2182  -12.5252
            9   C1a C    20.7334  -15.1607
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5   7 2
///
ENTRY       C02442                      Compound
NAME        N-Methyltyramine
FORMULA     C9H13NO
MASS        151.0997
REMARK
REACTION    R02384 R03943
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      2.1.1.27        2.1.1.-
DBLINKS     CAS: 370-98-9
            PubChem: 5464
            ChEBI: 17458
            KNApSAcK: C00027432
            3DMET: B01573
            NIKKAJI: J50.151D
ATOM        11
            1   C8x C    18.1300  -22.1900
            2   C8y C    18.1300  -23.5900
            3   C8x C    19.3424  -24.2900
            4   C8x C    20.5549  -23.5900
            5   C8y C    20.5549  -22.1900
            6   C8x C    19.3424  -21.4900
            7   O1a O    16.9176  -24.2900
            8   C1b C    21.7860  -21.4790
            9   C1b C    22.9912  -22.1747
            10  N1b N    24.1735  -21.4919
            11  C1a C    25.3675  -22.1812
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
///
ENTRY       C02444                      Compound
NAME        N6-Acyl-L-lysine
FORMULA     C7H13N2O3R
REACTION    R00545
ENZYME      3.5.1.17
DBLINKS     PubChem: 5466
            ChEBI: 16232
            NIKKAJI: J206.006J
ATOM        13
            1   C1b C    14.6072  -15.0263
            2   C1c C    13.8934  -15.4401
            3   C1b C    15.3210  -15.4401
            4   C6a C    13.1796  -15.0263
            5   N1a N    13.8934  -16.2642
            6   C1b C    16.0348  -15.0263
            7   O6a O    12.4624  -15.4401
            8   O6a O    13.1796  -14.2022
            9   C1b C    16.7520  -15.4401
            10  N1b N    17.4658  -15.0263
            11  C5a C    18.1796  -15.4401
            12  R   R    18.8934  -15.0263
            13  O5a O    18.1796  -16.2642
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C02445                      Compound
NAME        Nonane-4,6-dione
FORMULA     C9H16O2
MASS        156.115
REACTION    R03781
ENZYME      3.7.1.7
DBLINKS     PubChem: 5467
            ChEBI: 16111
            3DMET: B00442
            NIKKAJI: J216.863D
ATOM        11
            1   C5a C    17.1995  -15.1256
            2   C1b C    18.4100  -15.8275
            3   C1b C    15.9826  -15.8275
            4   O5a O    17.1995  -13.7983
            5   C5a C    19.6205  -15.1256
            6   C1b C    14.7720  -15.1256
            7   C1b C    20.8374  -15.8275
            8   O5a O    19.6205  -13.7983
            9   C1a C    13.5615  -15.8275
            10  C1b C    22.0480  -15.1256
            11  C1a C    23.2585  -15.8275
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     7  10 1
            10   10  11 1
///
ENTRY       C02446                      Compound
NAME        O-Alkylglycerone
FORMULA     C3H5O3R
REACTION    R03944
ENZYME      2.7.1.84
DBLINKS     PubChem: 5468
            ChEBI: 17567
ATOM        7
            1   C5a C    17.0935  -15.1842
            2   C1b C    17.0935  -13.8427
            3   C1b C    17.0935  -16.5197
            4   O5a O    18.5752  -15.1842
            5   O2a O    18.2559  -13.1688
            6   O1a O    18.2559  -17.1935
            7   R   R    19.7087  -12.2970
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
///
ENTRY       C02447                      Compound
NAME        O-Methylated RNA
FORMULA     C16H22N4O11PR(C5H8O6PR)n
DBLINKS     PubChem: 5469
ATOM        46
            1   N4y N     0.0345    2.8103
            2   C8y C     0.6897    3.0241
            3   C1y C    -0.6172    2.6069
            4   C8x C    -0.3621    3.3690
            5   C8y C     0.6897    3.7069
            6   N5x N     1.2759    2.6793
            7   C1y C    -0.8241    1.9517
            8   O2x O    -1.1966    3.0276
            9   N5x N     0.0379    3.9138
            10  C8y C     1.2759    4.0483
            11  C8x C     1.8690    3.0241
            12  C1y C    -1.5414    1.9517
            13  O1a O    -0.4034    1.3793
            14  C1y C    -1.7621    2.6138
            15  N5x N     1.8690    3.7069
            16  O2a O     1.2724    4.7172
            17  O2b O    -1.9517    1.3862
            18  C1b C    -2.4241    2.8276
            19  C1a C     1.8552    5.0621
            20  P1b P    -1.9586    0.6931
            21  O1a O    -2.9414    2.3552
            22  O2b O    -1.2621    0.6966
            23  O1c O    -1.9621   -0.0034
            24  O1c O    -2.6517    0.6966
            25  C1b C    -1.1103   -0.3138
            26  C1y C    -0.4034   -0.5414
            27  C1y C    -0.1828   -1.2138
            28  O2x O     0.1655   -0.1310
            29  C1y C     0.5379   -1.2138
            30  O2b O    -0.6138   -1.8172
            31  C1y C     0.7414   -0.5552
            32  O1a O     0.9586   -1.7862
            33  P1b P    -0.6172   -2.5586
            34  R   R     1.4172   -0.3379
            35  O2b O     0.1241   -2.5586
            36  O1c O    -0.6207   -3.3000
            37  O1c O    -1.3621   -2.5552
            38  C1b C     0.2724   -3.5655
            39  C1y C     0.9793   -3.7966
            40  C1y C     1.1966   -4.4690
            41  O2x O     1.5483   -3.3862
            42  C1y C     1.9172   -4.4690
            43  O1a O     0.7621   -5.0655
            44  C1y C     2.1207   -3.8069
            45  O1a O     2.3414   -5.0414
            46  R   R     2.8276   -3.5724
BOND        50
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   10  15 1
            15   10  16 1
            16   12  17 1 #Down
            17   14  18 1 #Up
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   22  25 1
            25   26  25 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1 #Down
            32   30  33 1
            33   31  34 1 #Up
            34   33  35 1
            35   33  36 1
            36   33  37 2
            37   35  38 1
            38   39  38 1 #Up
            39   39  40 1
            40   39  41 1
            41   40  42 1
            42   40  43 1 #Down
            43   41  44 1
            44   42  45 1 #Down
            45   44  46 1 #Up
            46    5   9 1
            47   11  15 2
            48   12  14 1
            49   29  31 1
            50   42  44 1
BRACKET     1    -1.5690    0.0793   -0.8207    0.0793
            1     0.5517   -3.1621   -0.2000   -3.1621
            1  n
  ORIGINAL  1   25  26  27  28  29  30  31  32  33  34  35  36  37
  REPEAT    1
///
ENTRY       C02451                      Compound
NAME        Pent-2-enoyl-CoA
FORMULA     C26H42N7O17P3S
MASS        849.1571
REMARK
DBLINKS     PubChem: 5471
            ChEBI: 27962
            3DMET: B04852
            NIKKAJI: J2.736.872G
ATOM        54
            1   N4y N     0.6897    2.6966
            2   C1y C     0.3862    1.4276
            3   C8y C    -0.5931    2.6966
            4   C8x C     0.6897    3.4379
            5   O2x O    -0.2207    1.8655
            6   C1y C     0.1621    0.7379
            7   C8y C    -0.5931    3.4379
            8   N5x N    -1.2345    2.3241
            9   N5x N     0.0483    3.8103
            10  C1y C    -0.8172    1.4379
            11  C1y C    -0.5828    0.7379
            12  O1a O     0.5931    0.1483
            13  C8y C    -1.2345    3.8034
            14  C8x C    -1.8690    2.6966
            15  C1b C    -1.5035    1.6517
            16  O2b O    -0.9586    0.2138
            17  N5x N    -1.8690    3.4379
            18  N1a N    -1.2345    4.5345
            19  O2b O    -2.5035    1.1793
            20  P1b P    -1.7379    0.2172
            21  P1b P    -3.6724    1.1655
            22  O1c O    -1.7414    0.9793
            23  O1c O    -2.4552    0.2000
            24  O1c O    -1.7448   -0.5172
            25  O2c O    -3.6724   -0.3828
            26  O1c O    -3.6655    1.9069
            27  O1c O    -4.4069    1.1793
            28  P1b P    -3.6655   -1.8759
            29  O2b O    -2.9069   -1.8621
            30  O1c O    -3.6793   -2.7414
            31  O1c O    -4.4034   -1.8621
            32  C1b C    -2.2724   -1.4966
            33  C1d C    -1.6414   -1.8621
            34  C1c C    -1.0069   -1.4966
            35  C1a C    -1.6310   -2.4759
            36  C1a C    -1.6552   -1.1069
            37  C5a C    -0.3724   -1.8621
            38  O1a O    -1.0069   -0.7655
            39  N1b N     0.2621   -1.4966
            40  O5a O    -0.3724   -2.5931
            41  C1b C     0.8966   -1.8621
            42  C1b C     1.5310   -1.4966
            43  C5a C     2.1655   -1.8621
            44  N1b N     2.7966   -1.4966
            45  O5a O     2.1655   -2.5931
            46  C1b C     3.4310   -1.8621
            47  C1b C     4.0655   -1.4966
            48  S2a S     4.7000   -1.8621
            49  C5a C     5.3310   -1.5000
            50  C2b C     5.9655   -1.8655
            51  O5a O     5.3310   -0.7655
            52  C2b C     6.6000   -1.5000
            53  C1b C     7.2345   -1.8655
            54  C1a C     7.8690   -1.5000
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C02452                      Compound
NAME        Perillyl alcohol;
            (-)-Perillyl alcohol;
            p-Mentha-1,8-dien-7-ol;
            (-)-Perillylalcohol
FORMULA     C10H16O
MASS        152.1201
REMARK
REACTION    R02470 R03945
PATHWAY     ko00902  Monoterpenoid biosynthesis
            ko00903  Limonene and pinene degradation
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.144       1.14.13.49
DBLINKS     CAS: 18457-55-1
            PubChem: 5472
            ChEBI: 10782 15420
            LIPIDMAPS: LMPR0102090008
            KNApSAcK: C00010885
            3DMET: B00443
            NIKKAJI: J86.014J
ATOM        11
            1   C1x C    10.9417   -9.1375
            2   C1x C    10.9417   -9.9667
            3   C1y C    11.6621  -10.3834
            4   C1x C    12.3782   -9.9667
            5   C2x C    12.3782   -9.1375
            6   C2y C    11.6621   -8.7250
            7   C1b C    11.6542   -7.8959
            8   O1a O    12.3709   -7.4750
            9   C2c C    11.6542  -11.2125
            10  C1a C    12.3709  -11.6250
            11  C2a C    10.9334  -11.6209
BOND        11
            1     6   1 1
            2     6   7 1
            3     1   2 1
            4     7   8 1
            5     2   3 1
            6     3   4 1
            7     3   9 1 #Up
            8     4   5 1
            9     9  10 1
            10    5   6 2
            11    9  11 2
///
ENTRY       C02453                      Compound
NAME        Phenolic steroid
FORMULA     C18H24O
MASS        256.1827
COMMENT     generic compound in reaction hierarchy
REACTION    R03946
ENZYME      2.8.2.15
DBLINKS     PubChem: 5473
            NIKKAJI: J71.376G
ATOM        19
            1   C1y C     5.4212  -12.3126
            2   C1y C     4.7224  -12.7155
            3   C1z C     5.4212  -11.5061
            4   C1x C     6.8113  -12.3161
            5   C1y C     4.0311  -12.3195
            6   C1x C     4.7259  -13.5185
            7   C1x C     6.1236  -11.1033
            8   C1x C     4.7190  -11.1102
            9   C1a C     5.4212  -10.7169
            10  C1x C     6.8148  -11.5096
            11  C8y C     3.3392  -12.7190
            12  C1x C     4.0242  -11.5130
            13  C1x C     4.0346  -13.9145
            14  C8y C     3.3392  -13.5151
            15  C8x C     2.6514  -12.3299
            16  C8x C     2.6514  -13.9180
            17  C8x C     1.9698  -12.7190
            18  C8y C     1.9698  -13.5151
            19  O1a O     1.2889  -13.9042
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 2
            14   11  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    7  10 1
            20    8  12 1
            21   13  14 1
            22   17  18 1
///
ENTRY       C02454                      Compound
NAME        Phenylenediamine;
            m-Phenylenediamine;
            Diaminobenzene;
            m-Diaminobenzene;
            Benzenediamine;
            1,3-Benzenediamine
FORMULA     C6H8N2
MASS        108.0687
DBLINKS     CAS: 25265-76-3 108-45-2
            PubChem: 5474
            ChEBI: 8092
            NIKKAJI: J369G J600.168H
ATOM        8
            1   C8x C    19.0451  -14.7289
            2   C8y C    19.0451  -16.1366
            3   C8y C    17.8229  -14.0313
            4   C8x C    17.8229  -16.8470
            5   N1a N    20.2481  -16.8277
            6   C8x C    16.6198  -14.7289
            7   N1a N    17.8164  -12.6429
            8   C8x C    16.6198  -16.1366
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     6   8 1
///
ENTRY       C02455                      Compound
NAME        1-Phenylethylamine;
            alpha-Phenylethylamine;
            alpha-Methylbenzylamine
FORMULA     C8H11N
MASS        121.0891
DBLINKS     CAS: 98-84-0 618-36-0
            PubChem: 5475
            ChEBI: 670
            NIKKAJI: J138.892D J66.056F
ATOM        9
            1   C8y C    18.4751  -14.7899
            2   C8x C    17.2532  -15.5002
            3   C8x C    18.4751  -13.3825
            4   C1c C    19.6780  -15.4809
            5   C8x C    16.0504  -14.7899
            6   C8x C    17.2532  -12.6850
            7   C1a C    20.8871  -14.7836
            8   N1a N    19.6843  -16.8755
            9   C8x C    16.0504  -13.3825
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     6   9 2
///
ENTRY       C02456                      Compound
NAME        Phosphorhodopsin
REACTION    R02903
ENZYME      2.7.11.14
DBLINKS     PubChem: 5476
///
ENTRY       C02457                      Compound
NAME        Propane-1,3-diol;
            1,3-Propanediol;
            Trimethylene glycol
FORMULA     C3H8O2
MASS        76.0524
REACTION    R03119
PATHWAY     ko00561  Glycerolipid metabolism
ENZYME      1.1.1.202
DBLINKS     CAS: 504-63-2
            PubChem: 5477
            ChEBI: 16109
            3DMET: B00444
            NIKKAJI: J2.606I
ATOM        5
            1   C1b C    18.4100  -15.1172
            2   C1b C    17.1984  -14.4212
            3   C1b C    19.6216  -14.4212
            4   O1a O    15.9805  -15.1172
            5   O1a O    20.8395  -15.1172
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
///
ENTRY       C02461                      Compound
NAME        Protein Cys-Cys
FORMULA     C7H11N3O3S2R2
DBLINKS     PubChem: 5478
ATOM        17
            1   C1c C     0.9241    0.0000
            2   C5a C     0.2103    0.4138
            3   N1b N     0.9241   -0.8241
            4   C1b C     1.6379    0.4138
            5   N1b N    -0.5034    0.0000
            6   O5a O     0.2103    1.2379
            7   C5a C     1.6379   -1.2379
            8   S1a S     1.6379    1.2379
            9   C1c C    -1.2172    0.4138
            10  O5a O     1.6379   -2.0621
            11  R   R     2.3552   -0.8241
            12  C5a C    -1.9345    0.0000
            13  C1b C    -1.2172    1.2379
            14  N1b N    -1.9345   -0.8241
            15  O5a O    -2.6483    0.4138
            16  S1a S    -0.5034    1.6517
            17  R   R    -1.2172   -1.2379
BOND        16
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     9   5 1 #Down
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 1
///
ENTRY       C02462                      Compound
NAME        Sabinene hydrate
FORMULA     C10H18O
MASS        154.1358
REMARK
REACTION    R02006
PATHWAY     ko00902  Monoterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.2.3.11
DBLINKS     CAS: 15537-55-0
            PubChem: 5479
            ChEBI: 16377
            LIPIDMAPS: LMPR0102120006
            KNApSAcK: C00000830
            3DMET: B01574
            NIKKAJI: J321.027H
ATOM        11
            1   C1z C    18.4159  -15.5980
            2   C1c C    18.3979  -16.9117
            3   C1y C    19.5610  -13.6031
            4   C1x C    17.2770  -14.9289
            5   C1x C    19.5610  -14.9289
            6   C1a C    17.2590  -17.5566
            7   C1a C    19.5310  -17.5807
            8   C1z C    18.4159  -12.9523
            9   C1x C    17.2770  -13.6031
            10  C1a C    19.3321  -12.0182
            11  O1a O    17.4759  -12.0182
BOND        12
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     8  10 1 #Down
            10    8  11 1 #Up
            11    3   5 1 #Up
            12    8   9 1
///
ENTRY       C02463                      Compound
NAME        Precorrin 2;
            Dihydrosirohydrochlorin
FORMULA     C42H48N4O16
MASS        864.3065
REACTION    R03194 R03947 R03948 R03951 R07238
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.76        2.1.1.107       2.1.1.130
DBLINKS     CAS: 82542-92-5
            PubChem: 5480
            ChEBI: 50602
            KNApSAcK: C00007375
            3DMET: B01575
            NIKKAJI: J966.387H
ATOM        62
            1   C2y C    -0.8276    1.6759
            2   C1y C    -1.5621    2.0690
            3   C2x C    -0.0724    1.9586
            4   N1x N    -0.9621    0.8621
            5   C1z C    -2.1621    1.4862
            6   C1b C    -1.5517    2.8966
            7   C2y C     0.6655    1.6483
            8   C2y C    -1.7828    0.7345
            9   C1b C    -2.9931    1.4897
            10  C1a C    -2.4724    2.2517
            11  C1b C    -2.2655    3.3138
            12  C1z C     1.3793    2.0724
            13  N2x N     0.8414    0.8379
            14  C2x C    -2.1793   -0.0276
            15  C6a C    -3.4000    2.2103
            16  C6a C    -2.2552    4.1448
            17  C1y C     2.0000    1.5207
            18  C1b C     1.3759    2.9103
            19  C1a C     0.5828    2.2793
            20  C2y C     1.6655    0.7621
            21  C8y C    -1.7828   -0.7862
            22  O6a O    -4.2276    2.2172
            23  O6a O    -2.9828    2.9276
            24  O6a O    -2.9655    4.5655
            25  O6a O    -1.5345    4.5517
            26  C1b C     2.8276    1.5241
            27  C6a C     2.0931    3.3241
            28  C2x C     1.9759   -0.0069
            29  C8y C    -2.1621   -1.5310
            30  N4x N    -0.9655   -0.9069
            31  C1b C     3.2345    2.2448
            32  O6a O     2.0931    4.1517
            33  O6a O     2.8138    2.9138
            34  C8y C     1.6448   -0.7724
            35  C8y C    -1.5655   -2.1034
            36  C1b C    -2.9759   -1.6655
            37  C8y C    -0.8310   -1.7276
            38  C6a C     4.0655    2.2517
            39  C8y C     2.0035   -1.5276
            40  N4x N     0.8241   -0.8862
            41  C1b C    -1.5724   -2.9345
            42  C6a C    -3.2655   -2.4379
            43  C1x C    -0.0724   -2.0103
            44  O6a O     4.4759    2.9724
            45  O6a O     4.4862    1.5345
            46  C8y C     1.4000   -2.0897
            47  C1b C     2.8034   -1.3069
            48  C8y C     0.6724   -1.7000
            49  C1b C    -2.3000   -3.3517
            50  O6a O    -4.0793   -2.5759
            51  O6a O    -2.7414   -3.0759
            52  C1b C     1.4793   -2.9138
            53  C6a C     3.3897   -1.8862
            54  C6a C    -2.3034   -4.1862
            55  C1b C     2.2379   -3.2586
            56  O6a O     4.1897   -1.6690
            57  O6a O     3.1828   -2.6897
            58  O6a O    -3.0172   -4.5931
            59  O6a O    -1.5897   -4.6000
            60  C6a C     2.3138   -4.0862
            61  O6a O     1.6345   -4.5621
            62  O6a O     3.0759   -4.4276
BOND        66
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Up
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   12  19 1 #Down
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   16  25 2
            25   17  26 1 #Down
            26   18  27 1
            27   20  28 2
            28   21  29 2
            29   21  30 1
            30   26  31 1
            31   27  32 1
            32   27  33 2
            33   28  34 1
            34   29  35 1
            35   29  36 1
            36   30  37 1
            37   31  38 1
            38   34  39 2
            39   34  40 1
            40   35  41 1
            41   36  42 1
            42   37  43 1
            43   38  44 1
            44   38  45 2
            45   39  46 1
            46   39  47 1
            47   40  48 1
            48   41  49 1
            49   42  50 1
            50   42  51 2
            51   46  52 1
            52   47  53 1
            53   49  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 2
            57   54  58 1
            58   54  59 2
            59   55  60 1
            60   60  61 1
            61   60  62 2
            62    5   8 1
            63   17  20 1
            64   35  37 2
            65   43  48 1
            66   46  48 2
///
ENTRY       C02465                      Compound
NAME        Triiodothyronine;
            3,3'5-Triiodo-L-thyronine;
            L-3,5,3'-Triiodothyronine;
            3,5,3'-Triiodothyronine;
            Liothyronine;
            3,5,3'-Triiodo-L-thyronine;
            T3
FORMULA     C15H12I3NO4
MASS        650.79
REMARK      Same as: D08128
COMMENT     Thyroid hormone
            More active than T4 (see [CPD:C01829])
REACTION    R03734 R03952 R03953 R08524
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
            ko05320  Autoimmune thyroid disease
ENZYME      1.11.1.8        1.97.1.10       2.6.1.26
DBLINKS     CAS: 6893-02-3
            PubChem: 5481
            ChEBI: 18258
            PDB-CCD: T3
            3DMET: B01576
            NIKKAJI: J85.948F
ATOM        23
            1   C8y C    31.2138  -15.4878
            2   O2a O    32.4306  -16.1864
            3   C8y C    30.0144  -16.1864
            4   C8y C    31.2138  -14.0905
            5   C8y C    33.6415  -16.8908
            6   C8x C    28.7977  -15.4878
            7   X   I    30.0144  -17.5837
            8   C8x C    30.0144  -13.3861
            9   X   I    32.4306  -13.3861
            10  C8x C    34.8583  -16.1864
            11  C8x C    33.6415  -18.2881
            12  C8y C    28.7977  -14.0905
            13  C8y C    36.0694  -16.8908
            14  C8x C    34.8583  -18.9868
            15  C1b C    27.5866  -13.3861
            16  C8y C    36.0694  -18.2881
            17  X   I    37.2803  -16.1864
            18  C1c C    26.3698  -14.0905
            19  O1a O    37.2803  -18.9868
            20  C6a C    25.1589  -13.3861
            21  N1a N    26.3698  -15.4878
            22  O6a O    23.9421  -14.0905
            23  O6a O    25.1589  -11.9888
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   20  22 1
            22   20  23 2
            23    8  12 1
            24   14  16 2
///
ENTRY       C02466                      Compound
NAME        Trimetaphosphate
FORMULA     P3H3O9
MASS        239.899
REACTION    R02504
ENZYME      3.6.1.2
DBLINKS     PubChem: 5482
            ChEBI: 16517
            3DMET: B00445
            NIKKAJI: J952.309J
ATOM        12
            1   P1b P    -0.7172    0.4138
            2   O2x O     0.0034    0.8276
            3   O2x O    -0.7172   -0.4138
            4   O1c O    -1.4379    0.0034
            5   O1c O    -0.7207    1.2448
            6   P1b P     0.7207    0.4138
            7   P1b P     0.0034   -0.8310
            8   O2x O     0.7207   -0.4138
            9   O1c O     0.7138    1.2448
            10  O1c O     1.4345   -0.0034
            11  O1c O     0.7172   -1.2448
            12  O1c O    -0.7207   -1.2379
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    7   8 1
///
ENTRY       C02467                      Compound
NAME        UDP-galactosamine
FORMULA     C15H25N3O16P2
MASS        565.071
REACTION    R03881
ENZYME      5.1.3.16
DBLINKS     PubChem: 5483
            ChEBI: 16846
            NIKKAJI: J482.225K
ATOM        36
            1   C1y C    32.0950  -28.2853
            2   N4y N    33.1676  -26.0517
            3   O2x O    30.9719  -27.4651
            4   C1y C    31.6911  -29.5661
            5   C8y C    31.9877  -25.3450
            6   C8x C    34.3791  -25.3450
            7   C1y C    29.8740  -28.2538
            8   C1y C    30.3219  -29.5661
            9   O1a O    32.5050  -30.6766
            10  N4x N    31.9877  -23.9569
            11  O5x O    30.7951  -26.0202
            12  C8x C    34.3791  -23.9569
            13  C1b C    28.5678  -27.8373
            14  O1a O    29.5144  -30.6830
            15  C8y C    33.1738  -23.2692
            16  O2b O    28.2777  -26.4997
            17  O5x O    33.1738  -22.0340
            18  P1b P    26.9022  -26.4933
            19  O2c O    25.5266  -26.4933
            20  O1c O    26.9022  -25.1242
            21  O1c O    26.9659  -27.8688
            22  P1b P    24.1575  -26.4933
            23  O2b O    22.7757  -26.4871
            24  O1c O    24.1575  -25.1242
            25  O1c O    24.1575  -27.8688
            26  C1y C    21.5894  -27.1748
            27  O2x O    20.3906  -26.4871
            28  C1y C    21.5894  -28.5441
            29  C1y C    19.1981  -27.1748
            30  C1y C    20.3906  -29.2381
            31  N1a N    22.7757  -29.2381
            32  C1y C    19.1981  -28.5441
            33  C1b C    18.0244  -26.4871
            34  O1a O    20.3906  -30.6073
            35  O1a O    18.0244  -29.2381
            36  O1a O    16.9771  -27.3768
BOND        38
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Up
            35   33  36 1
            36    7   8 1
            37   12  15 1
            38   30  32 1
///
ENTRY       C02469                      Compound
NAME        Uroporphyrin III
FORMULA     C40H38N4O16
MASS        830.2283
REACTION    R03195 R03950
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      2.1.1.107
DBLINKS     CAS: 18273-06-8
            PubChem: 5484
            ChEBI: 15436
            3DMET: B00446
            NIKKAJI: J19.164G
ATOM        60
            1   C8y C     0.3931   -1.2414
            2   C8y C     0.9034   -1.5931
            3   N4x N     0.3828   -0.6103
            4   C8x C    -0.3000   -1.5655
            5   C8y C     1.3828   -1.1138
            6   C1b C     0.9690   -2.3414
            7   C8y C     1.1103   -0.6000
            8   C8y C    -0.9310   -1.1966
            9   C1b C     2.1276   -1.2241
            10  C1b C     1.6483   -2.6586
            11  C8x C     1.4690    0.0310
            12  C8y C    -1.3793   -1.5035
            13  N5x N    -0.9241   -0.5069
            14  C6a C     2.5931   -0.6379
            15  C6a C     1.7138   -3.4034
            16  C8y C     1.0966    0.6517
            17  C8y C    -1.8862   -0.9931
            18  C1b C    -1.4483   -2.2483
            19  C8y C    -1.5966   -0.5103
            20  O6a O     3.3345   -0.7517
            21  O6a O     2.3172    0.0586
            22  O6a O     1.1000   -3.8310
            23  O6a O     2.3966   -3.7172
            24  C8y C     1.3241    1.1931
            25  N5x N     0.3793    0.6483
            26  C1b C    -2.6310   -1.0862
            27  C1b C    -0.8345   -2.6828
            28  C8x C    -1.9241    0.0690
            29  C8y C     0.9034    1.6483
            30  C1b C     2.0621    1.3241
            31  C8y C     0.3793    1.4069
            32  C6a C    -2.9241   -1.7759
            33  C6a C    -0.9069   -3.4276
            34  C8y C    -1.5931    0.6483
            35  C1b C     1.0517    2.3828
            36  C1b C     2.5448    0.7517
            37  C8x C    -0.2793    1.7828
            38  O6a O    -3.6655   -1.8655
            39  O6a O    -2.4690   -2.3724
            40  O6a O    -1.5897   -3.7414
            41  O6a O    -0.2931   -3.8621
            42  C8y C    -1.9138    1.1690
            43  N4x N    -0.9276    0.6483
            44  C6a C     1.7621    2.6241
            45  C6a C     3.2828    0.8828
            46  C8y C    -0.9276    1.4069
            47  C8y C    -1.4069    1.6759
            48  C1b C    -2.6621    1.2552
            49  O6a O     2.3241    2.1276
            50  O6a O     1.9069    3.3586
            51  O6a O     3.7621    0.3069
            52  O6a O     3.5345    1.5897
            53  C1b C    -1.5069    2.4207
            54  C6a C    -2.9586    1.9448
            55  C1b C    -0.9138    2.8793
            56  O6a O    -2.5103    2.5448
            57  O6a O    -3.7034    2.0276
            58  C6a C    -1.0172    3.6241
            59  O6a O    -0.4207    4.0793
            60  O6a O    -1.7103    3.9034
BOND        64
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 2
            17   12  18 1
            18   13  19 2
            19   14  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   18  27 1
            27   19  28 1
            28   24  29 2
            29   24  30 1
            30   25  31 2
            31   26  32 1
            32   27  33 1
            33   28  34 2
            34   29  35 1
            35   30  36 1
            36   31  37 1
            37   32  38 1
            38   32  39 2
            39   33  40 1
            40   33  41 2
            41   34  42 1
            42   34  43 1
            43   35  44 1
            44   36  45 1
            45   37  46 2
            46   42  47 2
            47   42  48 1
            48   44  49 1
            49   44  50 2
            50   45  51 1
            51   45  52 2
            52   47  53 1
            53   48  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   58  59 1
            59   58  60 2
            60    5   7 2
            61   17  19 1
            62   29  31 1
            63   43  46 1
            64   46  47 1
///
ENTRY       C02470                      Compound
NAME        Xanthurenic acid;
            Xanthurenate
FORMULA     C10H7NO4
MASS        205.0375
REACTION    R03954 R03955
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      2.1.1.-
DBLINKS     CAS: 59-00-7
            PubChem: 5485
            3DMET: B00447
            NIKKAJI: J8.600B
ATOM        15
            1   C8y C    17.1735  -15.4962
            2   C8y C    17.1735  -14.0930
            3   N5x N    18.4045  -16.1981
            4   C8y C    15.9615  -16.2044
            5   C8y C    18.3918  -13.3786
            6   C8x C    15.9615  -13.3978
            7   C8y C    19.6293  -15.5027
            8   C8x C    14.7560  -15.4962
            9   O1a O    15.9552  -17.5948
            10  C8x C    19.6165  -14.0867
            11  O1a O    18.3855  -11.9944
            12  C8x C    14.7560  -14.0930
            13  C6a C    20.8285  -16.1916
            14  O6a O    20.8285  -17.5821
            15  O6a O    22.0277  -15.4962
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   13  14 1
            14   13  15 2
            15    7  10 1
            16    8  12 1
///
ENTRY       C02471                      Compound
NAME        [Glu(-Cys)]n-Gly;
            Poly(gamma-glutamylcysteine)glycine;
            (gamma-Glutamylcysteine)n-glycine
FORMULA     C2H5NO2(C8H12N2O4S)n
REACTION    R03956
ENZYME      2.3.2.15
DBLINKS     PubChem: 5486
ATOM        20
            1   N1a N    19.2473  -15.8900
            2   C1c C    20.4597  -16.5900
            3   C1b C    21.6722  -15.8900
            4   C1b C    22.8846  -16.5900
            5   C5a C    24.0970  -15.8900
            6   N1b N    25.3095  -16.5900
            7   C1c C    26.5219  -15.8900
            8   C5a C    27.7344  -16.5900
            9   N1b N    28.9468  -15.8900
            10  C1b C    30.1592  -16.5900
            11  C6a C    31.3717  -15.8900
            12  O6a O    32.5841  -16.5900
            13  O6a O    31.3717  -14.4900
            14  O5a O    27.7344  -17.9900
            15  C1b C    26.5219  -14.4900
            16  O5a O    24.0970  -14.4900
            17  S1a S    27.7344  -13.7900
            18  C6a C    20.4597  -17.9900
            19  O6a O    19.2473  -18.6900
            20  O6a O    21.6721  -18.6900
BOND        19
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13    8  14 2
            14    7  15 1 #Up
            15    5  16 2
            16   15  17 1
            17    2  18 1
            18   18  19 2
            19   18  20 1
BRACKET     1    18.6900  -18.9700   18.6900  -14.4200
            1    27.9300  -14.4200   27.9300  -18.9700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8  14  15  16  17  18  19  20
  REPEAT    1
///
ENTRY       C02472                      Compound
NAME        alpha-D-Fucoside
FORMULA     C6H11O5R
DBLINKS     PubChem: 5487
            ChEBI: 27525
ATOM        12
            1   C1y C    19.0467  -13.4018
            2   C1y C    19.0467  -14.8120
            3   O2x O    17.8223  -12.7030
            4   O2a O    20.2519  -12.6967
            5   C1y C    17.8223  -15.5237
            6   O1a O    20.2519  -15.5043
            7   C1y C    16.6171  -13.4018
            8   R   R    21.4570  -13.3953
            9   C1y C    16.6171  -14.8120
            10  O1a O    17.8158  -16.9146
            11  C1a C    15.4056  -12.7030
            12  O1a O    15.4056  -15.4980
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Up
            12    7   9 1
///
ENTRY       C02473                      Compound
NAME        alpha-D-Lyxoside
FORMULA     C5H9O5R
DBLINKS     PubChem: 5488
            ChEBI: 28539
ATOM        11
            1   C1y C     0.3966    0.6069
            2   C1y C     0.3966   -0.2310
            3   O2x O    -0.3276    1.0172
            4   O2a O     1.1069    1.0207
            5   C1y C    -0.3276   -0.6517
            6   O1a O     1.1103   -0.6448
            7   C1x C    -1.0448    0.6069
            8   R   R     1.8241    0.6103
            9   C1y C    -1.0448   -0.2310
            10  O1a O    -0.3276   -1.4759
            11  O1a O    -1.7586   -0.6345
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1 #Down
            11    7   9 1
///
ENTRY       C02474                      Compound
NAME        alpha-L-Arabinan;
            alpha-L-Araban;
            Arabinan
FORMULA     (C15H24O12)n
REMARK      Same as: G10584
COMMENT     Substructure of Arabinan
REACTION    R01762 R03078
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      3.2.1.55
DBLINKS     PubChem: 5489
ATOM        29
            1   C1y C     1.4069   -0.1793
            2   C1y C     1.1586    0.5966
            3   O2a O     1.0207   -1.0517
            4   C1y C     2.2207   -0.1793
            5   O2x O     1.8103    1.0690
            6   C1b C     0.3931    0.8517
            7   C1y C     0.1517   -1.7345
            8   C1y C     2.4724    0.5966
            9   O1a O     2.6966   -0.8310
            10  O2a O     0.2207    1.6448
            11  O2x O    -0.5103   -1.2586
            12  C1y C    -0.1000   -2.5035
            13  O1a O     3.2414    0.8517
            14  C1y C    -0.5483    1.3897
            15  C1y C    -1.1621   -1.7345
            16  C1y C    -0.9138   -2.5035
            17  O1a O     0.3793   -3.1655
            18  Z   *     4.4517    1.5035
            19  O2x O    -1.2069    1.8621
            20  C1y C    -0.8000    0.6138
            21  C1b C    -1.9345   -1.4793
            22  O1a O    -1.3931   -3.1621
            23  C1y C    -1.8586    1.3897
            24  C1y C    -1.6138    0.6138
            25  O1a O    -0.3241   -0.0448
            26  O1a O    -2.5621   -2.0414
            27  C1a C    -2.6310    1.6448
            28  O1a O    -2.0931   -0.0448
            29  Z   *    -3.5552    1.6345
BOND        31
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Up
            13   14  10 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   15  21 1 #Down
            21   16  22 1 #Up
            22   19  23 1
            23   20  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1 #Down
            27   24  28 1 #Up
            28   27  29 1
            29    5   8 1
            30   15  16 1
            31   23  24 1
BRACKET     1    -3.0379    1.2207   -3.0379    2.0690
            1     3.8517    1.6000    3.8517    0.7517
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  19  20  21  22  23  24  25  26  27  28
  REPEAT    1
///
ENTRY       C02475                      Compound
NAME        alpha-L-Fucoside
FORMULA     C6H11O5R
REACTION    R03162
ENZYME      3.2.1.51
DBLINKS     PubChem: 5490
            ChEBI: 28349
ATOM        12
            1   C1y C    32.6966  -27.8917
            2   C1y C    32.6966  -29.3019
            3   O2x O    31.4722  -27.1929
            4   O2a O    33.9018  -27.1866
            5   C1y C    31.4722  -30.0136
            6   O1a O    33.9018  -29.9942
            7   C1y C    30.2670  -27.8917
            8   R   R    35.1069  -27.8852
            9   C1y C    30.2670  -29.3019
            10  O1a O    31.4657  -31.4045
            11  C1a C    29.0555  -27.1929
            12  O1a O    29.0555  -29.9879
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Down
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C02476                      Compound
NAME        alpha-L-Rhamnose;
            alpha-6-Deoxy-L-mannose;
            alpha-L-Mannomethylose
FORMULA     C6H12O5
MASS        164.0685
DBLINKS     PubChem: 5491
            ChEBI: 27907
            KNApSAcK: C00001129
            PDB-CCD: RAM
            NIKKAJI: J510.098D
ATOM        11
            1   C1y C    22.1142  -16.8911
            2   C1y C    20.9086  -16.1889
            3   C1y C    23.3372  -16.1889
            4   O1a O    22.1142  -18.2956
            5   C1y C    20.9086  -14.8020
            6   O1a O    19.6915  -16.8911
            7   C1y C    23.3372  -14.8020
            8   O1a O    24.5485  -16.8911
            9   O2x O    22.1142  -14.0997
            10  C1a C    19.6915  -14.0997
            11  O1a O    24.5485  -14.0997
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Up
            11    7   9 1
///
ENTRY       C02477                      Compound
NAME        alpha-Tocopherol;
            Vitamin E
FORMULA     C29H50O2
MASS        430.3811
REMARK
REACTION    R07236 R07508
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.95
DBLINKS     CAS: 59-02-9
            PubChem: 5492
            ChEBI: 18145
            LipidBank: VVE0002 VVE0003
            KNApSAcK: C00007366
            PDB-CCD: VIV
            3DMET: B01577
            NIKKAJI: J24.260H
ATOM        31
            1   C8y C     9.9205  -13.9253
            2   C8y C     9.9205  -12.5547
            3   O2x O    11.1620  -14.6505
            4   C8y C     8.7468  -14.6505
            5   C1x C    11.1620  -11.8356
            6   C8y C     8.7468  -11.8356
            7   C1z C    12.3418  -13.9253
            8   C8y C     7.5053  -13.9253
            9   C1a C     8.7468  -16.0454
            10  C1x C    12.3418  -12.5547
            11  C8y C     7.5053  -12.5547
            12  C1a C     8.7468  -10.4407
            13  C1b C    13.5956  -14.6505
            14  C1a C    12.3418  -15.3019
            15  C1a C     6.2700  -14.6505
            16  O1a O     6.2700  -11.8356
            17  C1b C    14.7878  -14.0112
            18  C1b C    16.0107  -14.7241
            19  C1c C    17.2522  -14.0850
            20  C1b C    18.4629  -14.8101
            21  C1a C    17.2952  -12.7267
            22  C1b C    19.6921  -14.0850
            23  C1b C    20.8781  -14.8101
            24  C1c C    22.1195  -14.1218
            25  C1b C    23.3178  -14.8777
            26  C1a C    22.1195  -12.7699
            27  C1b C    24.5347  -14.1956
            28  C1b C    25.7208  -14.9454
            29  C1c C    26.9500  -14.1956
            30  C1a C    26.9500  -12.8436
            31  C1a C    28.1484  -14.9454
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1 #Down
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31    7  10 1
            32    8  11 2
///
ENTRY       C02478                      Compound
NAME        beta-D-Mannoside
FORMULA     C6H11O6R
REACTION    R08613
ENZYME      3.2.1.25
DBLINKS     PubChem: 5493
            ChEBI: 27507
ATOM        13
            1   C1y C    27.4002  -20.8058
            2   O2x O    28.6108  -20.1104
            3   C1y C    27.4002  -22.2031
            4   C1b C    26.1959  -20.1104
            5   C1y C    29.8340  -20.8058
            6   C1y C    28.6108  -22.9050
            7   O1a O    26.1959  -22.9050
            8   O1a O    25.1271  -21.0119
            9   C1y C    29.8340  -22.2031
            10  O2a O    31.0512  -20.1104
            11  O1a O    28.6171  -24.3087
            12  O1a O    31.0512  -22.9050
            13  R   R    32.2616  -20.8123
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Up
            12   10  13 1
            13    6   9 1
///
ENTRY       C02479                      Compound
NAME        beta-L-Arabinose
FORMULA     C5H10O5
MASS        150.0528
DBLINKS     CAS: 5328-37-0
            PubChem: 5494
            ChEBI: 46987
            KNApSAcK: C00001113
            PDB-CCD: ARB
            NIKKAJI: J14.786I
ATOM        10
            1   C1y C    22.1679  -16.8629
            2   C1y C    23.3901  -16.1552
            3   C1y C    20.9518  -16.1552
            4   O1a O    22.1679  -18.2590
            5   C1y C    23.3901  -14.7591
            6   O1a O    24.5996  -16.8629
            7   C1x C    20.9518  -14.7591
            8   O1a O    19.7423  -16.8500
            9   O2x O    22.1679  -14.0643
            10  O1a O    24.5935  -14.0643
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Down
            10    7   9 1
///
ENTRY       C02480                      Compound
NAME        cis,cis-Muconate;
            cis,cis-Hexadienedioate;
            cis,cis-2,4-Hexadienedioic acid
FORMULA     C6H6O4
MASS        142.0266
REACTION    R00817 R03959 R06989
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00629  Carbazole degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.1       5.5.1.1
DBLINKS     CAS: 505-70-4
            PubChem: 5495
            ChEBI: 16508
            KNApSAcK: C00007490
            PDB-CCD: CCU
            3DMET: B00448
            NIKKAJI: J73.682A
ATOM        10
            1   C2b C    30.0320  -15.5404
            2   C6a C    31.2404  -16.2343
            3   C2b C    28.8179  -16.2402
            4   O6a O    31.2464  -17.6294
            5   O6a O    32.4548  -15.5287
            6   C2b C    28.8179  -17.6352
            7   C2b C    27.6036  -18.3420
            8   C6a C    26.3952  -17.6411
            9   O6a O    26.3893  -16.2402
            10  O6a O    25.1810  -18.3536
BOND        9
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C02483                      Compound
NAME        gamma-Tocopherol
FORMULA     C28H48O2
MASS        416.3654
REMARK
REACTION    R07236 R07502
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.95
DBLINKS     CAS: 54-28-4
            PubChem: 5496
            ChEBI: 18185
            LipidBank: VVE0006
            KNApSAcK: C00007365
            3DMET: B01578
            NIKKAJI: J213.540J
ATOM        30
            1   C8y C     9.9353  -13.2496
            2   C8y C     9.9353  -11.8940
            3   O2x O    11.1974  -13.9508
            4   C8y C     8.7666  -13.9508
            5   C1x C    11.1974  -11.1463
            6   C8x C     8.7666  -11.1463
            7   C1z C    12.3660  -13.2496
            8   C8y C     7.5046  -13.2496
            9   C1a C     8.7666  -15.3531
            10  C1x C    12.3660  -11.8940
            11  C8y C     7.5046  -11.8940
            12  C1b C    13.6280  -13.9508
            13  C1a C    12.3660  -14.6051
            14  C1a C     6.2893  -13.9508
            15  O1a O     6.2893  -11.1463
            16  C1b C    14.7965  -13.3431
            17  C1b C    16.0585  -14.0442
            18  C1c C    17.2739  -13.3899
            19  C1b C    18.4891  -14.1377
            20  C1a C    17.2739  -12.0343
            21  C1b C    19.7044  -13.3899
            22  C1b C    20.9198  -14.1377
            23  C1c C    22.1351  -13.4365
            24  C1b C    23.3503  -14.1845
            25  C1a C    22.1351  -12.0810
            26  C1b C    24.5657  -13.5301
            27  C1b C    25.7810  -14.2779
            28  C1c C    26.9963  -13.5301
            29  C1a C    26.9963  -12.1745
            30  C1a C    28.2116  -14.2779
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    7  13 1 #Down
            13    8  14 1
            14   11  15 1
            15   12  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1 #Down
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30    7  10 1
            31    8  11 2
///
ENTRY       C02484                      Compound
NAME        (+)-trans-Pulegol
FORMULA     C10H18O
MASS        154.1358
DBLINKS     PubChem: 5497
ATOM        11
            1   C2y C    17.7658  -15.8369
            2   C1y C    18.9890  -15.1259
            3   C1x C    16.5618  -15.1259
            4   C2c C    17.7658  -17.2330
            5   C1x C    18.9890  -13.7170
            6   O1a O    20.1996  -15.8241
            7   C1x C    16.5618  -13.7170
            8   C1a C    16.5555  -17.9246
            9   C1a C    18.9699  -17.9311
            10  C1y C    17.7658  -13.0189
            11  C1a C    17.7658  -11.6293
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10   10  11 1 #Up
            11    7  10 1
///
ENTRY       C02485                      Compound
NAME        (-)-Isopiperitenone;
            (-)-(4R)-Isopiperitenone
FORMULA     C10H14O
MASS        150.1045
REMARK
REACTION    R03261 R06417
PATHWAY     ko00902  Monoterpenoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.223       1.3.1.82
DBLINKS     CAS: 80995-97-7
            PubChem: 5498
            ChEBI: 15408
            LIPIDMAPS: LMPR0102090009
            KNApSAcK: C00000809
            3DMET: B01579
            NIKKAJI: J818.274D
ATOM        11
            1   C1y C    10.3273   -7.3293
            2   C5x C    11.0404   -6.9163
            3   C1x C     9.6108   -6.9163
            4   C2c C    10.3307   -8.1527
            5   C2x C    11.0404   -6.0893
            6   O5x O    11.7577   -7.3259
            7   C1x C     9.6108   -6.0893
            8   C1a C     9.6142   -8.5665
            9   C2a C    11.0439   -8.5630
            10  C2y C    10.3273   -5.6790
            11  C1a C    10.3307   -4.8522
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11    7  10 1
///
ENTRY       C02486                      Compound
NAME        (3R)-beta-Leucine;
            (3R)-3-Amino-4-methylpentanoic acid;
            (3R)-3-Amino-4-methylvaleric acid
FORMULA     C6H13NO2
MASS        131.0946
REACTION    R01091 R03960
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
ENZYME      1.4.1.9         5.4.3.7
DBLINKS     PubChem: 5499
            ChEBI: 15604
            3DMET: B00449
            NIKKAJI: J353.113I
ATOM        9
            1   C1c C    28.0999  -21.7208
            2   C1b C    29.2926  -22.4022
            3   C1c C    26.9200  -22.4022
            4   N1a N    28.0999  -20.3451
            5   C6a C    30.4913  -21.7208
            6   C1a C    25.6707  -21.8342
            7   C1a C    26.9264  -23.9986
            8   O6a O    31.6777  -22.4085
            9   O6a O    30.4913  -20.3515
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 2
///
ENTRY       C02487                      Compound
NAME        (Ac)2-L-Lys-D-Ala;
            (Ac)2-L-lysyl-D-alanine
FORMULA     C13H23N3O5
MASS        301.1638
DBLINKS     PubChem: 5500
            NIKKAJI: J2.736.941C
ATOM        21
            1   C1c C    19.1257  -14.2016
            2   C5a C    20.3455  -13.7711
            3   C1b C    18.0614  -13.4722
            4   N1b N    19.1257  -15.9235
            5   N1b N    21.4098  -14.5245
            6   O5a O    20.3455  -12.4916
            7   C1b C    16.8299  -13.9145
            8   C5a C    17.8223  -16.7067
            9   C1c C    23.3827  -13.7173
            10  C1b C    15.9988  -12.9161
            11  C1a C    17.8282  -18.0460
            12  O5a O    16.6684  -16.0969
            13  C6a C    24.4231  -14.5245
            14  C1a C    23.4006  -12.3959
            15  C1b C    14.8029  -13.3466
            16  O6a O    24.4290  -15.8398
            17  O6a O    25.5113  -13.8129
            18  N1b N    13.4278  -12.2165
            19  C5a C    12.1423  -12.4438
            20  C1a C    11.3112  -11.4452
            21  O5a O    11.7000  -13.6634
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     9   5 1 #Down
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
///
ENTRY       C02488                      Compound
NAME        (R)-2-Ethylmalate
FORMULA     C6H10O5
MASS        162.0528
REACTION    R00998
PATHWAY     ko00620  Pyruvate metabolism
ENZYME      2.3.3.6
DBLINKS     PubChem: 5501
            ChEBI: 15583
            3DMET: B00450
            NIKKAJI: J2.023.768F
ATOM        11
            1   C1d C    19.0241  -14.3791
            2   C1b C    17.8143  -15.0769
            3   C6a C    20.2276  -15.0769
            4   C1b C    19.0432  -15.8513
            5   O1a O    19.0241  -12.9900
            6   C6a C    16.6108  -14.3791
            7   O6a O    20.2276  -16.4723
            8   O6a O    21.4310  -14.3791
            9   C1a C    17.8527  -16.5683
            10  O6a O    16.6172  -12.9900
            11  O6a O    15.4074  -15.0832
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    6  11 2
///
ENTRY       C02489                      Compound
NAME        (R)-2-Hydroxyacid
FORMULA     C2H3O3R
REACTION    R03830 R07310
ENZYME      3.8.1.2         3.8.1.10        3.8.1.11
DBLINKS     PubChem: 5502
            ChEBI: 17893
ATOM        6
            1   C6a C    19.0153  -15.1178
            2   C1c C    17.8047  -14.4222
            3   O6a O    19.0153  -16.5217
            4   O6a O    20.2261  -14.4157
            5   O1a O    17.8047  -13.0183
            6   R   R    16.5939  -15.1178
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
///
ENTRY       C02490                      Compound
NAME        1,2-beta-D-Glucan
FORMULA     OH(C6H10O5)n
DBLINKS     PubChem: 5503
            ChEBI: 27517
ATOM        13
            1   C1y C    -1.1379    0.4621
            2   O2x O    -0.4138    0.8724
            3   C1y C    -1.1379   -0.3655
            4   C1b C    -1.8552    0.8759
            5   C1y C     0.3000    0.4621
            6   C1y C    -0.4138   -0.7828
            7   O1a O    -1.8552   -0.7828
            8   O1a O    -2.5724    0.4621
            9   C1y C     0.3000   -0.3655
            10  O1a O     1.0207    0.8724
            11  O1a O    -0.4138   -1.6103
            12  O1a O     1.3172   -0.7828
            13  Z   *     2.1966    0.4621
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1
            12   10  13 1
            13    6   9 1
BRACKET     1     0.7000   -0.1483    0.7000   -0.9690
            1     1.6207    1.0897    1.6207    0.2517
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11
  REPEAT    1
///
ENTRY       C02492                      Compound
NAME        1,4-beta-D-Mannan
FORMULA     (C6H10O5)n
REMARK      Same as: G10532
REACTION    R00890 R01332 R08612
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      2.4.1.-         3.2.1.25        3.2.1.78
DBLINKS     PubChem: 5504
ATOM        13
            1   C1y C    28.4002  -21.7171
            2   C1y C    28.4002  -23.1813
            3   O2x O    29.6806  -20.9728
            4   C1b C    27.1198  -20.9728
            5   C1y C    29.6806  -23.9134
            6   O1a O    27.1198  -23.9134
            7   C1x C    30.9487  -21.7171
            8   O1a O    25.8516  -21.7111
            9   C1y C    30.9487  -23.1813
            10  O1a O    29.6806  -25.3777
            11  Z   *    25.0674  -23.9134
            12  Z   *    32.9398  -20.5457
            13  O1a O    32.2229  -23.9073
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1 #Up
            13    7   9 1
BRACKET     1    25.9000  -24.4300   25.9000  -22.9600
            1    31.9900  -20.0900   31.9900  -21.6300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  13
  REPEAT    1
///
ENTRY       C02493                      Compound
NAME        1,6-beta-D-Glucan
FORMULA     C12H22O11(C6H10O5)n
DBLINKS     PubChem: 5505
            ChEBI: 27380
ATOM        34
            1   C1y C    -0.5828    0.4552
            2   O2x O     0.1345    0.8690
            3   C1b C    -1.2966    0.8690
            4   C1y C    -0.5828   -0.3690
            5   C1y C     0.8483    0.4552
            6   O2a O    -2.3103    0.4552
            7   C1y C     0.1345   -0.7828
            8   O1a O    -1.2966   -0.7828
            9   O2a O     1.5621    0.8655
            10  C1y C     0.8483   -0.3690
            11  C1y C    -3.0241    0.0448
            12  O1a O     0.1345   -1.6069
            13  C1b C     2.6207    1.2793
            14  O1a O     1.5621   -0.7828
            15  O2x O    -3.7379    0.4552
            16  C1y C    -3.0241   -0.7828
            17  C1y C     3.3379    0.8655
            18  C1y C    -4.4517    0.0448
            19  C1y C    -3.7379   -1.1931
            20  O1a O    -2.3103   -1.1931
            21  C1y C     3.3379    0.0414
            22  O2x O     4.0517    1.2793
            23  C1y C    -4.4517   -0.7828
            24  C1b C    -5.1690    0.4552
            25  O1a O    -3.7345   -2.0172
            26  C1y C     4.0517   -0.3724
            27  O1a O     2.6207   -0.3724
            28  C1y C     4.7655    0.8655
            29  O1a O    -5.1690   -1.1931
            30  O1a O    -5.8828    0.0448
            31  C1y C     4.7655    0.0414
            32  O1a O     4.0552   -1.1966
            33  O1a O     5.4793    1.2793
            34  O1a O     5.4793   -0.3724
BOND        36
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1 #Up
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1 #Down
            14   11  15 1
            15   11  16 1
            16   17  13 1 #Up
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   21  27 1 #Down
            27   22  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   28  33 1 #Up
            33   31  34 1 #Down
            34    7  10 1
            35   19  23 1
            36   28  31 1
BRACKET     1    -1.7000    0.2483   -1.7000    1.0897
            1     2.1724    1.5000    2.1724    0.6690
            1  n
  ORIGINAL  1    1   2   3   4   5   7   8   9  10  12  14
  REPEAT    1
///
ENTRY       C02494                      Compound
NAME        1-Methyladenosine
FORMULA     C11H15N5O4
MASS        281.1124
REACTION    R03885
ENZYME      3.2.2.13
DBLINKS     CAS: 15763-06-1
            PubChem: 5506
            ChEBI: 16020
            NIKKAJI: J130.848C
ATOM        20
            1   N4y N    20.6534  -14.2419
            2   C8y C    19.3763  -13.8614
            3   C1y C    19.8738  -16.2804
            4   C8x C    21.4085  -13.1430
            5   C8y C    19.3457  -12.5291
            6   N5x N    18.2160  -14.5613
            7   O2x O    18.7624  -15.5313
            8   C1y C    19.5054  -17.5696
            9   N5x N    20.6105  -12.0993
            10  C8y C    18.1730  -11.8721
            11  C8x C    17.0373  -13.9227
            12  C1y C    17.7126  -16.3664
            13  C1y C    18.1730  -17.5365
            14  O1a O    20.4237  -18.5740
            15  N4y N    17.0188  -12.5660
            16  N2a N    18.2185  -10.5521
            17  C1b C    16.4294  -16.0040
            18  O1a O    17.3380  -18.5545
            19  C1a C    15.8462  -11.9213
            20  O1a O    15.4715  -16.9372
BOND        22
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   15  19 1
            19   17  20 1
            20    5   9 1
            21   11  15 1
            22   12  13 1
///
ENTRY       C02495                      Compound
NAME        2'-Hydroxydaidzein
FORMULA     C15H10O5
MASS        270.0528
REMARK
REACTION    R03962 R06606
PATHWAY     ko00943  Isoflavonoid biosynthesis
ENZYME      1.3.1.51        1.14.13.89
DBLINKS     PubChem: 5507
            ChEBI: 27479
            KNApSAcK: C00009383
            3DMET: B01580
            NIKKAJI: J1.005.532F
ATOM        20
            1   C8y C    42.0088  -27.9544
            2   C8y C    43.2037  -28.6407
            3   C8y C    40.7832  -28.6465
            4   C8x C    41.9971  -26.5329
            5   C8x C    44.4000  -27.9544
            6   C8y C    43.1803  -30.1031
            7   C8y C    39.5519  -27.9485
            8   O5x O    40.7773  -30.0377
            9   O2x O    40.7716  -25.8291
            10  C8x C    45.6710  -28.6407
            11  C8x C    44.4058  -30.7367
            12  C8y C    39.5519  -26.5386
            13  C8x C    38.3382  -28.6524
            14  C8y C    45.6137  -30.0318
            15  C8x C    38.3382  -25.8467
            16  C8x C    37.1303  -27.9485
            17  O1a O    46.8089  -30.7180
            18  C8y C    37.1303  -26.5386
            19  O1a O    35.9352  -25.8467
            20  O1a O    41.9798  -30.8209
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    7  13 1
            13   10  14 2
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 2
            18   18  19 1
            19    9  12 1
            20   11  14 1
            21   16  18 1
            22    6  20 1
///
ENTRY       C02496                      Compound
NAME        2,4-Dinitrophenol
FORMULA     C6H4N2O5
MASS        184.012
ENZYME      1.6.99.5 (I)
DBLINKS     CAS: 51-28-5
            PubChem: 5508
            ChEBI: 42017
            PDB-CCD: DNF
            NIKKAJI: J1.909G
ATOM        13
            1   C8y C    18.4208  -13.6877
            2   C8x C    18.4208  -15.0988
            3   C8y C    17.1959  -12.9951
            4   N2b N    19.6266  -12.9888 #+
            5   C8y C    17.1959  -15.8106
            6   C8x C    15.9901  -13.6877
            7   O1a O    17.1894  -11.5970
            8   O3a O    19.6266  -11.5970
            9   O3a O    20.8387  -13.6749 #-
            10  C8x C    15.9901  -15.0988
            11  N2b N    17.1894  -17.2087 #+
            12  O3a O    18.4588  -18.0543
            13  O3a O    15.9836  -18.0543 #-
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11   11  12 2
            12   11  13 1
            13    6  10 1
///
ENTRY       C02497                      Compound
NAME        2-Butyne-1,4-diol
FORMULA     C4H6O2
MASS        86.0368
REACTION    R03963
ENZYME      1.1.1.165
DBLINKS     CAS: 110-65-6
            PubChem: 5509
            ChEBI: 16413
            3DMET: B00451
            NIKKAJI: J5.098I
ATOM        6
            1   C3b C    17.8041  -14.4219
            2   C3b C    19.0159  -15.1181
            3   C1b C    16.5854  -15.1181
            4   C1b C    20.2346  -14.4219
            5   O1a O    15.3735  -14.4219
            6   O1a O    21.4465  -15.1181
BOND        5
            1     1   2 3
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
///
ENTRY       C02498                      Compound
NAME        2-Ethylhexan-1-ol;
            2-Ethyl-1-hexanol
FORMULA     C8H18O
MASS        130.1358
REACTION    R04202
ENZYME      3.1.1.60
DBLINKS     CAS: 104-76-7
            PubChem: 5510
            ChEBI: 16011
            NIKKAJI: J3.604H
ATOM        9
            1   C1c C    20.2591  -14.7772
            2   C1b C    19.0499  -14.0760
            3   C1b C    20.2591  -16.1796
            4   C1b C    21.4751  -14.0760
            5   C1b C    17.8404  -14.7772
            6   C1a C    21.4751  -16.8743
            7   O1a O    21.4751  -12.6800
            8   C1b C    16.6246  -14.0760
            9   C1a C    15.4152  -14.7772
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     8   9 1
///
ENTRY       C02499                      Compound
NAME        2-Hydroxybiphenyl;
            Orthophenyl phenol;
            2-Biphenylol;
            2-Phenylphenol
FORMULA     C12H10O
MASS        170.0732
REMARK      Same as: D08367
REACTION    R03964 R07311
ENZYME      1.14.13.44      3.13.1.3
DBLINKS     CAS: 90-43-7
            PubChem: 5511
            ChEBI: 17043
            3DMET: B00452
            NIKKAJI: J3.555F
ATOM        13
            1   C8y C    17.8125  -14.4184
            2   C8y C    19.0246  -15.1109
            3   C8x C    16.5877  -15.1303
            4   C8x C    17.8125  -13.0076
            5   C8y C    20.2237  -14.4184
            6   C8x C    19.0246  -16.5088
            7   C8x C    15.3820  -14.4184
            8   C8x C    16.5877  -12.3086
            9   C8x C    21.4357  -15.1046
            10  O1a O    20.2174  -13.0268
            11  C8x C    20.2300  -17.2144
            12  C8x C    15.3820  -13.0076
            13  C8x C    21.4357  -16.5025
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 2
            13    8  12 2
            14   11  13 1
///
ENTRY       C02501                      Compound
NAME        2-Hydroxymuconate
FORMULA     C6H6O5
MASS        158.0215
REACTION    R02762 R03966 R05361 R07795
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00628  Fluorene degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.32        1.13.11.2       3.7.1.8         5.3.2.-
DBLINKS     PubChem: 5513
            ChEBI: 28080
            3DMET: B00454
            NIKKAJI: J708.847G
ATOM        11
            1   C2b C    28.8706  -16.9158
            2   C2c C    30.0810  -16.2140
            3   C2b C    28.8706  -18.3127
            4   C6a C    31.2977  -16.9158
            5   O1a O    30.0810  -14.8170
            6   C2b C    27.6602  -19.0145
            7   O6a O    31.2912  -18.3127
            8   O6a O    32.5081  -16.2077
            9   C6a C    26.4435  -18.3127
            10  O6a O    26.4498  -16.9158
            11  O6a O    25.2331  -19.0211
BOND        10
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       C02502                      Compound
NAME        2-Hydroxypyridine;
            2-Pyridone;
            2-Pyridinol
FORMULA     C5H5NO
MASS        95.0371
REACTION    R03206
ENZYME      1.14.99.26
DBLINKS     CAS: 142-08-5
            PubChem: 5514
            ChEBI: 16540
            KNApSAcK: C00007405
            3DMET: B00455
            NIKKAJI: J13.556I
ATOM        7
            1   C8y C    18.9996  -15.4788
            2   C8x C    18.9996  -14.0785
            3   N5x N    17.7783  -16.1948
            4   O1a O    20.2014  -16.1755
            5   C8x C    17.7783  -13.3815
            6   C8x C    16.5764  -15.4788
            7   C8x C    16.5764  -14.0785
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1
///
ENTRY       C02503                      Compound
NAME        2-Iron ferredoxin
ENZYME      1.10.2.2 (C)
DBLINKS     PubChem: 5515
            ChEBI: 1176
///
ENTRY       C02504                      Compound
NAME        (2S)-2-Isopropylmalate;
            2-Isopropylmalate;
            2-Isopropylmalic acid;
            3-Carboxy-3-hydroxy-4-methylpentanoate;
            3-Carboxy-3-hydroxy-isocaproate;
            3-Carboxy-3-hydroxyisocaproate;
            2-Hydroxy-2-isopropylbutanedioate;
            3-Hydroxy-4-methyl-3-carboxypentanoate
FORMULA     C7H12O5
MASS        176.0685
REACTION    R01213 R03968
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko00620  Pyruvate metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.3.3.13        4.2.1.33
DBLINKS     PubChem: 5516
            ChEBI: 1178 35128
            KNApSAcK: C00019690
            3DMET: B01581
            NIKKAJI: J319.987H
ATOM        12
            1   C1d C    26.6186  -21.3916
            2   C1b C    27.8338  -20.6936
            3   C1c C    25.4037  -20.6936
            4   C6a C    26.6186  -22.8005
            5   C6a C    29.0552  -21.3916
            6   C1a C    24.1823  -21.3916
            7   C1a C    25.4037  -19.2846
            8   O6a O    25.4682  -23.4984
            9   O6a O    27.8401  -23.4984
            10  O6a O    29.0874  -22.9233
            11  O6a O    30.2702  -20.6871
            12  O1a O    27.6963  -22.0769
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    1  12 1 #Up
///
ENTRY       C02505                      Compound
NAME        2-Phenylacetamide
FORMULA     C8H9NO
MASS        135.0684
REACTION    R00690 R00698 R02540 R07854
PATHWAY     ko00360  Phenylalanine metabolism
            ko00643  Styrene degradation
ENZYME      1.11.1.7        1.13.12.9       3.5.1.4         4.2.1.84
DBLINKS     CAS: 103-81-1
            PubChem: 5517
            ChEBI: 16562
            3DMET: B01582
            NIKKAJI: J55.331J
ATOM        10
            1   C8y C    -0.1414    0.2483
            2   C8x C    -0.1414   -0.5828
            3   C8x C    -0.8586    0.6621
            4   C1b C     0.5724    0.6621
            5   C8x C    -0.8586   -0.9966
            6   C8x C    -1.5793    0.2483
            7   C5a C     1.2862    0.2517
            8   C8x C    -1.5793   -0.5828
            9   N1a N     2.0035    0.6621
            10  O5a O     1.2897   -0.5759
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    6   8 2
///
ENTRY       C02506                      Compound
NAME        21-Hydroxysteroid
REACTION    R02130
ENZYME      1.14.99.10
DBLINKS     PubChem: 5518
            ChEBI: 35344
///
ENTRY       C02507                      Compound
NAME        3',5'-Cyclic dGMP
FORMULA     C10H12N5O6P
MASS        329.0525
REMARK
DBLINKS     PubChem: 5519
            3DMET: B01583
            NIKKAJI: J479.807D
ATOM        22
            1   N4y N    26.7735  -14.4159
            2   C8y C    27.8277  -15.1496
            3   C1y C    25.4979  -14.8294
            4   C8x C    27.2511  -13.0298
            5   C8y C    29.0565  -14.2470
            6   N5x N    27.9617  -16.5591
            7   C1x C    25.0728  -16.0699
            8   O2x O    24.3682  -13.9849
            9   N5x N    28.6839  -13.0355
            10  C8y C    30.2970  -14.7944
            11  C8y C    29.2779  -17.1357
            12  C1y C    23.6983  -16.0699
            13  C1y C    23.2791  -14.7711
            14  N4x N    30.4602  -16.2679
            15  O5x O    31.3920  -13.9732
            16  N1a N    29.4351  -18.5975
            17  O2x O    22.7199  -17.0424
            18  C1x C    21.9627  -14.3401
            19  P1b P    21.2115  -16.6173
            20  O2x O    20.9260  -15.2604
            21  O1c O    21.1998  -18.0094
            22  O1c O    19.9128  -16.1339
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1 #Down
            17   13  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22    5   9 1
            23   11  14 1
            24   12  13 1
            25   19  20 1
///
ENTRY       C02508                      Compound
NAME        3'-Ribonucleotide
FORMULA     C5H10O7PR
COMMENT     generic compound in reaction hierarchy
REACTION    R03060
ENZYME      3.1.3.6         3.1.3.31
DBLINKS     PubChem: 5520
            ChEBI: 1360
ATOM        14
            1   C1y C    25.9127  -16.1591
            2   C1y C    25.4858  -14.8202
            3   C1y C    27.3216  -16.1591
            4   O2b O    25.0824  -17.2874
            5   O2x O    26.6143  -14.0075
            6   C1b C    24.1528  -14.3877
            7   C1y C    27.7484  -14.8202
            8   O1a O    28.1402  -17.2934
            9   P1b P    23.6792  -17.2874
            10  O1a O    23.8722  -13.0136
            11  R   R    29.0756  -14.3877
            12  O1c O    22.2820  -17.2874
            13  O1c O    23.6792  -15.8902
            14  O1c O    23.6735  -18.6849
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14    5   7 1
///
ENTRY       C02509                      Compound
NAME        3-(ADP)-glycerate
FORMULA     C13H19N5O13P2
MASS        515.0455
REACTION    R03969
ENZYME      3.1.3.28
DBLINKS     PubChem: 5521
            ChEBI: 16515
            NIKKAJI: J2.737.076D
ATOM        33
            1   N4y N     3.4586    0.8690
            2   C8y C     2.7310    1.1069
            3   C1y C     2.9690   -0.4138
            4   C8x C     3.9034    1.4897
            5   C8y C     2.7310    1.8724
            6   N5x N     2.0586    0.7207
            7   O2x O     2.2862    0.0828
            8   C1y C     2.7069   -1.2138
            9   N5x N     3.4621    2.1000
            10  C8y C     2.0655    2.2655
            11  C8x C     1.3862    1.1517
            12  C1y C     1.6069   -0.4138
            13  C1y C     1.8655   -1.2138
            14  O1a O     3.2034   -1.9000
            15  N5x N     1.3966    1.8793
            16  N1a N     2.0724    3.0276
            17  C1b C     0.8034   -0.1552
            18  O1a O     1.3759   -1.9000
            19  O2b O     0.1793   -0.7207
            20  P1b P    -0.5862   -0.7207
            21  O2c O    -1.3483   -0.7207
            22  O1c O    -0.5862    0.0448
            23  O1c O    -0.5862   -1.4862
            24  P1b P    -2.2034   -0.7069
            25  O2b O    -3.0379   -0.7069
            26  O1c O    -2.1897    0.1000
            27  O1c O    -2.2138   -1.5069
            28  C1b C    -3.7897   -0.2724
            29  C1c C    -4.5414   -0.7069
            30  C6a C    -5.2931   -0.2724
            31  O1a O    -4.5414   -1.5724
            32  O6a O    -6.0483   -0.7069
            33  O6a O    -5.2931    0.5966
BOND        35
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 2
            33    5   9 1
            34   11  15 1
            35   12  13 1
///
ENTRY       C02512                      Compound
NAME        3-Cyano-L-alanine;
            L-3-Cyanoalanine;
            L-beta-Cyanoalanine
FORMULA     C4H6N2O2
MASS        114.0429
REACTION    R00486 R01267 R02846 R03524 R03970 R06614
PATHWAY     ko00460  Cyanoamino acid metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.2.2         3.5.5.4         4.1.1.-         4.2.1.65
            4.4.1.9
DBLINKS     CAS: 6232-19-5
            PubChem: 5522
            ChEBI: 16934
            KNApSAcK: C00001350
            3DMET: B01584
            NIKKAJI: J51.820D
ATOM        8
            1   C1c C    19.0299  -15.0321
            2   C1b C    17.8411  -14.2609
            3   C6a C    20.3666  -14.5759
            4   N1a N    19.0170  -16.4772
            5   C3b C    16.5943  -14.8971
            6   O6a O    21.5105  -15.3856
            7   O6a O    20.3666  -13.1813
            8   N3a N    15.4877  -15.4634
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 3
///
ENTRY       C02513                      Compound
NAME        3-Dehydroecdysone
FORMULA     C27H42O6
MASS        462.2981
REACTION    R02373 R08139 R08140 R08141
PATHWAY     ko00981  Insect hormone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.-         1.1.3.16
DBLINKS     CAS: 39750-00-0
            PubChem: 5523
            ChEBI: 17058
            3DMET: B04853
            NIKKAJI: J576.787C
ATOM        33
            1   C2y C    17.2675  -16.2102
            2   C1z C    18.4719  -15.5113
            3   C1y C    15.9993  -15.5238
            4   C2x C    17.3187  -17.5207
            5   C1z C    18.4781  -14.1196
            6   C1x C    20.8870  -15.5563
            7   O1a O    18.5419  -16.8592
            8   C1z C    14.8774  -16.2164
            9   C1x C    16.0568  -14.1321
            10  C5x C    16.1454  -18.2820
            11  C1y C    19.6826  -13.4207
            12  C1x C    17.2612  -13.4270
            13  C1a C    18.5044  -12.7967
            14  C1x C    20.8807  -14.1259
            15  C1y C    14.8774  -17.5894
            16  C1x C    13.6855  -15.5424
            17  C1a C    14.8800  -14.8623
            18  O5x O    16.1968  -19.5552
            19  C1c C    19.6888  -12.0665
            20  C1x C    13.6855  -18.2820
            21  C1y C    12.5122  -16.2164
            22  C1c C    20.8620  -11.3925
            23  C1a C    18.3755  -11.3100
            24  C5x C    12.5122  -17.5894
            25  O1a O    11.3390  -15.5424
            26  C1b C    22.0353  -12.0728
            27  O1a O    20.8682  -10.1721
            28  O5x O    11.3328  -18.2634
            29  C1b C    23.2147  -11.3988
            30  C1d C    24.3880  -12.0789
            31  C1a C    25.5674  -11.4050
            32  C1a C    24.3816  -13.5093
            33  O1a O    25.5486  -12.7592
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   10  18 2
            18   11  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 1 #Down
            27   24  28 2
            28   26  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 1
            33    9  12 1
            34   10  15 1
            35   11  14 1
            36   21  24 1
///
ENTRY       C02514                      Compound
NAME        3-Fumarylpyruvate
FORMULA     C7H6O6
MASS        186.0164
REACTION    R01085 R03868
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      3.7.1.5         5.2.1.2         5.2.1.4
DBLINKS     PubChem: 5524
            ChEBI: 1506
            3DMET: B00456
            NIKKAJI: J2.371.217B
ATOM        13
            1   C1b C    19.6432  -14.3904
            2   C5a C    18.4334  -15.0917
            3   C5a C    20.8594  -15.0917
            4   C2b C    17.2235  -14.3904
            5   O5a O    18.4334  -16.4945
            6   C6a C    22.0692  -14.3904
            7   O5a O    20.8594  -16.4945
            8   C2b C    16.0074  -15.0917
            9   O6a O    23.2791  -15.0917
            10  O6a O    22.0692  -12.9940
            11  C6a C    14.7975  -14.3904
            12  O6a O    14.8041  -12.9940
            13  O6a O    13.5877  -15.0983
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C02515                      Compound
NAME        3-Iodo-L-tyrosine
FORMULA     C9H10INO3
MASS        306.9705
REMARK
REACTION    R03539 R03953 R03973
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.11.1.8
DBLINKS     CAS: 70-78-0
            PubChem: 5525
            ChEBI: 27847
            PDB-CCD: IYR
            3DMET: B01585
            NIKKAJI: J4.880A
ATOM        14
            1   C8y C    26.1342  -16.7596
            2   C8y C    26.1342  -18.1570
            3   C8x C    24.9289  -16.0609
            4   X   I    27.3509  -16.0609
            5   C8x C    24.9289  -18.8616
            6   O1a O    27.3509  -18.8616
            7   C8y C    23.7121  -16.7596
            8   C8x C    23.7121  -18.1570
            9   C1b C    22.4952  -16.0609
            10  C1c C    21.2840  -16.7596
            11  C6a C    20.0671  -16.0609
            12  N1a N    21.2840  -18.1570
            13  O6a O    18.8561  -16.7596
            14  O6a O    20.0671  -14.6635
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
            14    7   8 2
///
ENTRY       C02517                      Compound
NAME        3-Oxohexobarbital
FORMULA     C12H15N2O4
MASS        251.1032
DBLINKS     PubChem: 5527
            NIKKAJI: J2.737.081K
ATOM        18
            1   C1z C    28.8517  -16.5781
            2   C2y C    30.0619  -15.8765
            3   C5x C    28.8517  -17.9930
            4   C5x C    27.6298  -15.8765
            5   C1a C    30.0502  -17.2797
            6   C1x C    31.2721  -16.5723
            7   C2x C    30.0560  -14.4851
            8   N1y N    27.6298  -18.7062
            9   O5x O    30.0619  -18.6888
            10  N2y N    26.4196  -16.5781 #+
            11  O5x O    27.6823  -14.4851
            12  C1x C    32.4589  -15.8591
            13  C1x C    31.2604  -13.7837
            14  C5x C    26.4196  -17.9930
            15  C1a C    27.6823  -20.1034
            16  O3a O    25.1919  -15.8648
            17  C1x C    32.4764  -14.4734
            18  O5x O    25.2036  -18.6888
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15   10  16 2
            16   12  17 1
            17   14  18 2
            18   10  14 1
            19   13  17 1
///
ENTRY       C02518                      Compound
NAME        4-Aminosalicylate;
            4-Aminosalicylic acid
FORMULA     C7H7NO3
MASS        153.0426
REMARK      Same as: D00162
DBLINKS     CAS: 65-49-6
            PubChem: 5528
            ChEBI: 27565
            PDB-CCD: BHA
            NIKKAJI: J4.838K
ATOM        11
            1   C8y C    17.8358  -13.7095
            2   C8y C    19.0591  -14.4076
            3   C8x C    16.6316  -14.4076
            4   C6a C    17.8358  -12.3131
            5   C8x C    19.0591  -15.8169
            6   O1a O    20.2634  -13.7030
            7   C8x C    16.6316  -15.8169
            8   O6a O    19.0400  -11.6150
            9   O6a O    16.6253  -11.6213
            10  C8y C    17.8358  -16.5277
            11  N1a N    17.8358  -17.9177
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10   10  11 1
            11    7  10 2
///
ENTRY       C02519                      Compound
NAME        4-Methoxybenzoate;
            4-Methoxybenzoic acid;
            4-Anisic acid
FORMULA     C8H8O3
MASS        152.0473
REACTION    R01306
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
ENZYME      1.14.99.15
DBLINKS     CAS: 100-09-4
            PubChem: 5529
            ChEBI: 40813
            KNApSAcK: C00029536
            PDB-CCD: ANN
            NIKKAJI: J3.229H
ATOM        11
            1   C8y C    28.8812  -15.5075
            2   C8x C    27.6641  -16.2097
            3   C8x C    30.0867  -16.2097
            4   C6a C    28.8812  -14.1089
            5   C8x C    27.6641  -17.6082
            6   C8x C    30.0867  -17.6082
            7   O6a O    30.0984  -13.4067
            8   O6a O    27.6699  -13.4067
            9   C8y C    28.8812  -18.3104
            10  O2a O    28.8812  -19.7089
            11  C1a C    27.6699  -20.4111
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11    6   9 2
///
ENTRY       C02520                      Compound
NAME        5'-Ribonucleotide
FORMULA     C5H10O7PR
REACTION    R07297
ENZYME      3.1.3.5         3.1.3.31
DBLINKS     PubChem: 5530
ATOM        14
            1   P1b P    -1.5724    0.9379
            2   O2b O    -0.7483    0.9379
            3   O1c O    -2.4000    0.9379
            4   O1c O    -1.5724    1.7621
            5   O1c O    -1.5759    0.1103
            6   C1b C    -0.5759    0.1241
            7   C1y C     0.2069   -0.1310
            8   C1y C     0.4621   -0.9241
            9   O2x O     0.8724    0.3483
            10  C1y C     1.2897   -0.9241
            11  O1a O    -0.0310   -1.5862
            12  C1y C     1.5414   -0.1310
            13  O1a O     1.7724   -1.5897
            14  R   R     2.3241    0.1241
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1
///
ENTRY       C02521                      Compound
NAME        5S-rRNA precursor
FORMULA     C10H17O10PR2(C5H8O6PR)n
DBLINKS     PubChem: 5531
ATOM        36
            1   C1y C     0.0931   -0.3276
            2   C1y C    -0.1655    0.4517
            3   C1y C     0.9241   -0.3276
            4   O2b O    -0.4103   -1.0276
            5   O2x O     0.4931    0.9276
            6   C1b C    -0.9828    0.7172
            7   C1y C     1.1621    0.4379
            8   O1a O     1.4138   -0.9931
            9   P1b P    -0.4138   -1.8862
            10  O2b O    -1.1621    1.8862
            11  R   R     1.9483    0.6862
            12  O2b O     0.4483   -1.8862
            13  O1c O    -0.4172   -2.7483
            14  O1c O    -1.2759   -1.8828
            15  P1b P    -1.9690    1.8828
            16  C1b C     0.6207   -3.0552
            17  O2b O    -1.9621    2.6897
            18  O1c O    -1.9724    1.0759
            19  O1c O    -2.7724    1.8862
            20  C1y C     1.4379   -3.3241
            21  C1y C    -1.4862    3.3448
            22  C1y C     1.6931   -4.1034
            23  O2x O     2.1000   -2.8483
            24  C1y C    -1.7414    4.1138
            25  C1y C    -0.6517    3.3448
            26  C1y C     2.5276   -4.1034
            27  O1a O     1.1862   -4.7966
            28  C1y C     2.7621   -3.3345
            29  O2x O    -1.0862    4.5897
            30  C1b C    -2.5103    4.3586
            31  C1y C    -0.4138    4.1034
            32  O1a O    -0.1655    2.6793
            33  O1a O     3.0207   -4.7690
            34  R   R     3.5828   -3.0621
            35  O1a O    -3.1103    3.8138
            36  R   R     0.3724    4.3448
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.5000    1.1690   -0.6483    1.1690
            1     0.9517   -2.6000    0.0621   -2.6000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C02522                      Compound
NAME        6-Deoxy-D-glucose;
            D-Quinovose;
            D-Chinovose;
            D-Glucomethylose;
            Isorhamnose;
            D-Epifucose;
            Isorhodeose
FORMULA     C6H12O5
MASS        164.0685
REMARK
DBLINKS     CAS: 7658-08-4
            PubChem: 5532
            ChEBI: 28140
            3DMET: B04854
            NIKKAJI: J14.906C
ATOM        11
            1   C1y C    25.6142  -16.5481
            2   C1y C    24.3958  -15.8452
            3   C1y C    26.8383  -15.8452
            4   O1a O    25.6142  -17.9480
            5   C1y C    24.3958  -14.4394
            6   O1a O    23.2009  -16.5481
            7   C1y C    26.8383  -14.4394
            8   O1a O    28.0508  -16.5481
            9   O2x O    25.6142  -13.7482
            10  C1a C    23.2009  -13.7482
            11  O1a O    28.0508  -13.7482
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    7   9 1
///
ENTRY       C02525                      Compound
NAME        Aliphatic alcohol
FORMULA     HOR
DBLINKS     PubChem: 5533
ATOM        2
            1   O1a O    19.0169  -14.4212
            2   R   R    17.6631  -15.2588
BOND        1
            1     1   2 1
///
ENTRY       C02526                      Compound
NAME        Biphenyl-2,3-diol;
            2,3-Dihydroxybiphenyl;
            3-Phenylcatechol
FORMULA     C12H10O2
MASS        186.0681
REACTION    R03462 R03964 R05239
PATHWAY     ko00621  Biphenyl degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.56        1.13.11.39      1.14.13.44
DBLINKS     CAS: 1133-63-7
            PubChem: 5534
            ChEBI: 16205
            PDB-CCD: BPY
            3DMET: B00457
            NIKKAJI: J631.139C
ATOM        14
            1   C8y C    29.4999  -17.3099
            2   C8y C    28.2931  -18.0095
            3   C8x C    29.4999  -15.9233
            4   C8y C    30.7130  -18.0031
            5   C8x C    28.2931  -19.4218
            6   C8x C    27.0671  -17.3099
            7   C8x C    30.7002  -15.2172
            8   C8y C    31.8942  -17.3484
            9   C8x C    27.0671  -20.1342
            10  C8x C    25.8603  -18.0095
            11  C8x C    31.9135  -15.9106
            12  C8x C    25.8603  -19.4218
            13  O1a O    30.7041  -19.3898
            14  O1a O    33.1197  -18.0815
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    9  12 2
            12    8  11 1
            13   10  12 1
            14    4  13 1
            15    8  14 1
///
ENTRY       C02527                      Compound
NAME        Butanoylphosphate;
            Butanoyl phosphate
FORMULA     C4H9O5P
MASS        168.0188
REACTION    R01174 R01688
PATHWAY     ko00650  Butanoate metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.19        2.7.2.7
DBLINKS     PubChem: 5535
            ChEBI: 17260
            3DMET: B00458
            NIKKAJI: J2.367.846B
ATOM        10
            1   P1b P    16.0224  -14.4292
            2   O7a O    17.4365  -14.4035
            3   O1c O    14.6211  -14.4292
            4   O1c O    16.0224  -13.0280
            5   O1c O    16.0158  -15.8241
            6   C7a C    18.6450  -15.1108
            7   C1b C    19.8598  -14.4164
            8   O6a O    18.6321  -16.5055
            9   C1b C    21.0617  -15.1236
            10  C1a C    22.2768  -14.4292
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 1
///
ENTRY       C02528                      Compound
NAME        Chenodeoxycholate;
            Chenodeoxycholic acid;
            3alpha,7alpha-Dihydroxy-5beta-cholanic acid;
            Chenodiol
FORMULA     C24H40O4
MASS        392.2927
REMARK      Same as: D00163
COMMENT     This bile acid is generated from liver of many species.
REACTION    R03974 R03975 R03977 R03978 R08743
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko00121  Secondary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.17.99.5       3.1.2.27        3.5.1.24        6.2.1.7
DBLINKS     CAS: 474-25-9
            PubChem: 5536
            ChEBI: 16755
            LipidBank: BBA0032
            PDB-CCD: JN3
            3DMET: B01586
            NIKKAJI: J2.053B
ATOM        28
            1   C1y C    21.6230  -16.1922
            2   C1y C    20.4289  -16.8853
            3   C1z C    21.6289  -14.8060
            4   C1x C    24.0169  -16.1980
            5   C1y C    19.2409  -16.2039
            6   C1y C    20.4406  -18.2658
            7   C1y C    22.8286  -14.1187
            8   C1x C    20.4232  -14.1245
            9   C1a C    21.6230  -13.4548
            10  C1x C    24.0285  -14.8118
            11  C1z C    18.0759  -16.9145
            12  C1x C    19.2292  -14.8234
            13  C1x C    19.2466  -18.9414
            14  O1a O    21.6346  -18.9588
            15  C1c C    22.8345  -12.7675
            16  C1y C    18.0526  -18.2598
            17  C1x C    16.8702  -16.2213
            18  C1a C    18.0468  -15.5457
            19  C1b C    24.0052  -12.0918
            20  C1a C    21.6696  -12.0859
            21  C1x C    16.8702  -18.9471
            22  C1x C    15.7054  -16.8969
            23  C1b C    25.1700  -12.7732
            24  C1y C    15.7054  -18.2598
            25  C6a C    26.3407  -12.1092
            26  O1a O    14.4939  -18.9530
            27  O6a O    27.5057  -12.7849
            28  O6a O    26.3407  -10.7580
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28    7  10 1
            29    8  12 1
            30   13  16 1
            31   22  24 1
///
ENTRY       C02530                      Compound
NAME        Cholesterol ester
FORMULA     C28H45O2R
REMARK
REACTION    R01461 R01462 R02692
PATHWAY     ko00100  Steroid biosynthesis
ENZYME      2.3.1.26        2.3.1.73        3.1.1.13
DBLINKS     PubChem: 5537
            ChEBI: 17002
ATOM        31
            1   C1y C    27.1204  -22.0784
            2   C1y C    25.9497  -22.7539
            3   C1z C    27.1204  -20.7271
            4   C1x C    29.4616  -22.0784
            5   C1y C    24.7848  -22.0784
            6   C1x C    25.9438  -24.1052
            7   C1y C    28.3027  -20.0516
            8   C1x C    25.9497  -20.0516
            9   C1a C    27.1145  -19.3759
            10  C1x C    29.4616  -20.7271
            11  C1z C    23.6025  -22.7539
            12  C1x C    24.7848  -20.7271
            13  C2x C    24.7848  -24.7808
            14  C1c C    28.3027  -18.7003
            15  C2y C    23.6025  -24.1052
            16  C1x C    22.4378  -22.0784
            17  C1a C    23.5908  -21.4028
            18  C1b C    29.4966  -18.0130
            19  C1a C    27.1028  -18.0073
            20  C1x C    22.4378  -24.7808
            21  C1x C    21.2671  -22.7539
            22  C1b C    30.6906  -18.7060
            23  C1y C    21.2671  -24.1052
            24  C1b C    31.8845  -18.0130
            25  O7a O    20.0848  -24.7808
            26  C1c C    33.0843  -18.7060
            27  C1a C    34.2783  -18.0188
            28  C1a C    33.0785  -20.2959
            29  C7a C    18.8724  -24.0808
            30  R   R    17.6599  -24.7808
            31  O6a O    18.8724  -22.6808
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
            32   25  29 1
            33   29  30 1
            34   29  31 2
///
ENTRY       C02531                      Compound
NAME        Collagen type VII
DBLINKS     PubChem: 5538
///
ENTRY       C02532                      Compound
NAME        D-O-Phosphoserine
FORMULA     C3H8NO6P
MASS        185.0089
REACTION    R02853
ENZYME      3.1.3.3
DBLINKS     PubChem: 5539
            ChEBI: 37713
            NIKKAJI: J257.488H
ATOM        11
            1   P1b P    16.0468  -15.0035
            2   O2b O    17.4170  -15.0035
            3   O1c O    14.6831  -14.9971
            4   O1c O    15.9957  -16.3701
            5   O1c O    15.9957  -13.5829
            6   C1b C    18.5923  -14.3246
            7   C1c C    19.7801  -15.0035
            8   C6a C    20.9679  -14.3246
            9   N1a N    19.7801  -16.3798
            10  O6a O    22.1559  -15.0097
            11  O6a O    20.9679  -12.9671
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Down
            9     8  10 1
            10    8  11 2
///
ENTRY       C02533                      Compound
NAME        Dehydrovomifoliol;
            (6R)-6-Hydroxy-3-oxo-alpha-ionone
FORMULA     C13H18O3
MASS        222.1256
REMARK
REACTION    R04412
ENZYME      1.1.1.221
DBLINKS     CAS: 15764-81-5
            PubChem: 5540
            ChEBI: 4372
            NIKKAJI: J14.882B
ATOM        16
            1   C1z C    17.7520  -14.7816
            2   C1z C    16.5962  -14.0885
            3   C2y C    17.7520  -16.1936
            4   C2b C    19.0286  -14.0822
            5   O1a O    18.9457  -15.5512
            6   C1x C    15.3831  -14.7816
            7   C1a C    17.5717  -12.8837
            8   C1a C    15.7438  -12.9456
            9   C2x C    16.5962  -16.9059
            10  C1a C    18.8886  -16.8931
            11  C2b C    20.3050  -14.7753
            12  C5x C    15.3831  -16.1936
            13  C5a C    21.4415  -14.0756
            14  O5x O    14.1767  -16.8867
            15  C1a C    22.6545  -14.7687
            16  O5a O    21.4415  -12.8866
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 2
            9     3  10 1
            10    4  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16    9  12 1
///
ENTRY       C02534                      Compound
NAME        Dialkyl phosphate
FORMULA     PHO4R2
COMMENT     generic compound in reaction hierarchy
REACTION    R03979
ENZYME      3.1.8.1
DBLINKS     PubChem: 5541
ATOM        7
            1   P1b P     0.0000    0.0000
            2   O2b O     0.8276    0.0000
            3   O2b O    -0.8276    0.0000
            4   O1c O     0.0000   -0.8276
            5   O1c O     0.0000    0.8276
            6   R   R     1.6517    0.0000
            7   R   R    -1.6517    0.0000
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
///
ENTRY       C02535                      Compound
NAME        Dimethyl selenide
FORMULA     C2H6Se
MASS        109.9635
DBLINKS     CAS: 593-79-3
            PubChem: 5542
            NIKKAJI: J6.769E
ATOM        3
            1   Z   Se   18.1578  -15.2154
            2   C1a C    20.0111  -14.2858
            3   C1a C    16.7810  -14.2487
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C02536                      Compound
NAME        Dolichyl palmitate
FORMULA     C36H66O2(C5H8)n
REACTION    R02138
ENZYME      2.3.1.123
DBLINKS     PubChem: 5543
ATOM        43
            1   C1b C    41.0200  -13.9300
            2   C1b C    39.9700  -14.6300
            3   C2c C    38.7100  -13.9300
            4   C1a C    38.7100  -12.5300
            5   C1b C    37.5200  -16.0300
            6   C2b C    37.5200  -14.6300
            7   C1b C    36.4700  -16.6600
            8   C1c C    35.2100  -15.9600
            9   C1a C    35.2100  -14.5600
            10  C1b C    34.0200  -18.0600
            11  C1b C    34.0200  -16.6600
            12  O7a O    32.7600  -18.9000
            13  C1a C    54.7400  -14.6300
            14  C2c C    53.4800  -13.9300
            15  C2b C    52.2200  -14.6300
            16  C1a C    53.4800  -12.5300
            17  C1b C    50.9600  -13.9300
            18  C1b C    49.7700  -14.6300
            19  C2c C    48.5100  -13.9300
            20  C2b C    47.2500  -14.6300
            21  C1a C    48.5100  -12.5300
            22  C1b C    45.9900  -13.9300
            23  C1b C    44.8000  -14.6300
            24  C2c C    43.5400  -13.9300
            25  C2b C    42.2800  -14.6300
            26  C1a C    43.5400  -12.5300
            27  C7a C    31.5476  -18.2000
            28  C1b C    30.3351  -18.9000
            29  C1b C    29.1227  -18.2000
            30  C1b C    27.9103  -18.9000
            31  C1b C    26.6978  -18.2000
            32  C1b C    25.4854  -18.9000
            33  C1b C    24.2730  -18.2000
            34  C1b C    23.0605  -18.9000
            35  C1b C    21.8481  -18.2000
            36  C1b C    20.6356  -18.9000
            37  C1b C    19.4232  -18.2000
            38  C1b C    18.2108  -18.9000
            39  C1b C    16.9983  -18.2000
            40  C1b C    15.7859  -18.9000
            41  C1b C    14.5735  -18.2000
            42  C1a C    13.3610  -18.9000
            43  O6a O    31.5476  -16.8000
BOND        42
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   17  18 1
            13   18  19 1
            14   19  20 2
            15   19  21 1
            16   20  22 1
            17   15  17 1
            18   13  14 1
            19   14  15 2
            20   22  23 1
            21   23  24 1
            22   24  25 2
            23   24  26 1
            24   25   1 1
            25   14  16 1
            26   12  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   27  43 2
BRACKET     1    37.2400  -17.1500   37.2400  -11.9000
            1    40.2500  -11.9000   40.2500  -17.1500
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C02537                      Compound
NAME        Estradiol-17alpha;
            17alpha-Estradiol
FORMULA     C18H24O2
MASS        272.1776
REMARK      Same as: D07121
REACTION    R02347 R02349
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.148
DBLINKS     CAS: 57-91-0
            PubChem: 5544
            ChEBI: 17160
            LIPIDMAPS: LMST02010029
            3DMET: B01587
            NIKKAJI: J4.586A
ATOM        20
            1   C1y C    31.1532  -17.4922
            2   C1y C    29.9968  -18.1631
            3   C1z C    31.1532  -16.1562
            4   C1x C    33.4595  -17.4981
            5   C1y C    28.8467  -17.5042
            6   C1x C    30.0029  -19.4930
            7   C1x C    29.9909  -15.4972
            8   C1y C    32.3153  -15.4852
            9   C1a C    31.1052  -14.7724
            10  C1x C    33.4655  -16.1622
            11  C8y C    27.7023  -18.1751
            12  C1x C    28.8707  -16.1202
            13  C1x C    28.8526  -20.1520
            14  O1a O    32.3033  -13.7719
            15  C8y C    27.7023  -19.4871
            16  C8x C    26.5581  -17.5220
            17  C8x C    26.5581  -20.1581
            18  C8x C    25.4320  -18.1751
            19  C8y C    25.4320  -19.4871
            20  O1a O    24.2996  -20.1341
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Down
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
///
ENTRY       C02538                      Compound
NAME        Estrone 3-sulfate
FORMULA     C18H22O5S
MASS        350.1188
REMARK
REACTION    R02350 R03980
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      2.8.2.4         2.8.2.15        3.1.6.1
DBLINKS     PubChem: 5545
            ChEBI: 17474
            LIPIDMAPS: LMST05020008
            3DMET: B04855
            NIKKAJI: J5.782G
ATOM        24
            1   C1y C    31.7518  -24.7856
            2   C1y C    30.5723  -24.1035
            3   C1y C    32.9374  -24.1612
            4   C1x C    31.7641  -26.1493
            5   C8y C    29.3990  -24.7916
            6   C1x C    30.5968  -22.6844
            7   C1z C    32.9435  -22.7212
            8   C1x C    35.3087  -24.1035
            9   C1x C    30.5845  -26.8188
            10  C8y C    29.3990  -26.1431
            11  C8x C    28.2317  -24.1219
            12  C1x C    31.7455  -22.0455
            13  C5x C    34.1293  -22.0395
            14  C1a C    32.9643  -21.3023
            15  C1x C    35.3148  -22.7335
            16  C8x C    28.2317  -26.8250
            17  C8x C    27.0706  -24.7916
            18  O5x O    34.1230  -20.6080
            19  C8y C    27.0706  -26.1431
            20  O2a O    25.9096  -26.8065
            21  S4a S    24.5703  -26.8004
            22  O1d O    24.5703  -25.4673
            23  O1d O    23.2373  -26.8004
            24  O1d O    24.5642  -28.1396
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 2
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   21  24 2
            24    7  12 1
            25    9  10 1
            26   13  15 1
            27   17  19 1
///
ENTRY       C02539                      Compound
NAME        Fenprofen calcium
FORMULA     (C15H13O3)2. Ca
MASS        522.1355
ENZYME      1.14.99.1 (I)
DBLINKS     PubChem: 5546
            NIKKAJI: J133.197C
ATOM        37
            1   C8y C    -2.7034    1.0000
            2   C8x C    -2.7069    0.1759
            3   O2a O    -3.4172    1.4138
            4   C8x C    -1.9897    1.4138
            5   C8y C    -1.9931   -0.2379
            6   C8y C    -4.1310    1.0000
            7   C8x C    -1.2759    1.0000
            8   C8x C    -1.2759    0.1759
            9   C1c C    -1.9931   -1.0621
            10  C8x C    -4.1310    0.1759
            11  C8x C    -4.8448    1.4138
            12  C6a C    -1.2793   -1.4759
            13  C1a C    -2.7069   -1.4724
            14  C8x C    -4.8448   -0.2379
            15  C8x C    -5.5586    1.0000
            16  O6a O    -0.5655   -1.0621
            17  O7a O    -1.2793   -2.3000 #-
            18  C8x C    -5.5586    0.1759
            19  C8y C     2.7276    1.0517
            20  C8x C     2.7310    0.2276
            21  O2a O     3.4414    1.4655
            22  C8x C     2.0138    1.4655
            23  C8y C     2.0172   -0.1862
            24  C8y C     4.1552    1.0517
            25  C8x C     1.3000    1.0517
            26  C8x C     1.3000    0.2276
            27  C1c C     2.0172   -1.0103
            28  C8x C     4.1552    0.2276
            29  C8x C     4.8690    1.4655
            30  C6a C     1.3035   -1.4241
            31  C1a C     2.7310   -1.4207
            32  C8x C     4.8690   -0.1862
            33  C8x C     5.5828    1.0517
            34  O6a O     0.5897   -1.0103
            35  O7a O     1.3035   -2.2483 #-
            36  C8x C     5.5828    0.2276
            37  Z   Ca   -0.4207   -3.1276 #2+
BOND        38
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 2
            16   12  17 1
            17   14  18 1
            18   19  20 2
            19   19  21 1
            20   19  22 1
            21   20  23 1
            22   21  24 1
            23   22  25 2
            24   23  26 2
            25   23  27 1
            26   24  28 1
            27   24  29 2
            28   27  30 1
            29   27  31 1
            30   28  32 2
            31   29  33 1
            32   30  34 2
            33   30  35 1
            34   32  36 1
            35    7   8 1
            36   15  18 2
            37   25  26 1
            38   33  36 2
///
ENTRY       C02543                      Compound
NAME        Glycerone sulfate;
            Dihydroxyacetone sulfate
FORMULA     C3H6O6S
MASS        169.9885
DBLINKS     PubChem: 5548
            ChEBI: 27894
            NIKKAJI: J2.738.921J
ATOM        10
            1   S4a S    19.0755  -16.2695
            2   O2a O    17.7179  -16.2628
            3   O1d O    19.1150  -14.9315
            4   O1d O    19.1192  -17.6706
            5   O1d O    20.4390  -16.2497
            6   C1b C    16.4811  -15.5523
            7   C5a C    16.4811  -14.1247
            8   C1b C    16.4811  -12.6971
            9   O5a O    17.9087  -14.1247
            10  O1a O    17.7179  -11.9801
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
///
ENTRY       C02544                      Compound
NAME        Glycogen synthase
DBLINKS     CAS: 9014-56-6
            PubChem: 5549
///
ENTRY       C02545                      Compound
NAME        Glycosaminoglycan
REACTION    R03981
ENZYME      2.4.1.74
DBLINKS     PubChem: 5550
            ChEBI: 18085
///
ENTRY       C02546                      Compound
NAME        Glycyl amino acid
FORMULA     C4H7N2O3R
DBLINKS     PubChem: 5551
ATOM        10
            1   N1b N    17.7432  -15.2131
            2   C1c C    19.4974  -14.4946
            3   C5a C    16.3540  -14.4227
            4   C6a C    20.6110  -15.1652
            5   R   R    19.5213  -13.1895
            6   C1b C    15.1506  -14.8478
            7   O5a O    16.3540  -13.1535
            8   O6a O    20.5810  -16.4703
            9   O6a O    21.7486  -14.5426
            10  N1a N    15.1387  -16.2008
BOND        9
            1     2   1 1 #Up
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     6  10 1
///
ENTRY       C02548                      Compound
NAME        2-(2-Aminoethyl)indole
FORMULA     C10H12N2
MASS        160.1
DBLINKS     CAS: 496-42-4
            PubChem: 5552
            NIKKAJI: J79.634D
ATOM        12
            1   C8x C    21.1400  -16.0300
            2   C8x C    21.1400  -17.4300
            3   C8x C    22.3524  -18.1300
            4   C8y C    23.5649  -17.4300
            5   C8y C    23.5649  -16.0300
            6   C8x C    22.3524  -15.3300
            7   N4x N    24.8964  -17.8626
            8   C8y C    25.7193  -16.7300
            9   C8x C    24.8964  -15.5974
            10  C1b C    27.0900  -16.7300
            11  C1b C    27.7900  -15.5176
            12  N1a N    29.1898  -15.5176
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
///
ENTRY       C02549                      Compound
NAME        Kievitone hydrate
FORMULA     C20H22O7
MASS        374.1366
REMARK
REACTION    R03622
ENZYME      4.2.1.95
DBLINKS     CAS: 62682-11-5
            PubChem: 5553
            ChEBI: 17529
            KNApSAcK: C00020635
            NIKKAJI: J2.738.941D
ATOM        27
            1   C8y C     3.9897  -11.0219
            2   C8y C     3.9897  -11.8555
            3   C5x C     4.7073  -10.5940
            4   C8y C     3.2643  -10.6085
            5   C8y C     3.2643  -12.2758
            6   O2x O     4.7184  -12.2723
            7   C1y C     5.4361  -11.0108
            8   O5x O     4.7039   -9.7707
            9   C8x C     2.5495  -11.0219
            10  O1a O     3.2609   -9.7852
            11  C8y C     2.5495  -11.8555
            12  C1b C     3.2609  -13.0990
            13  C1x C     5.4471  -11.8589
            14  C8y C     6.1510  -10.5974
            15  O1a O     1.8352  -12.2654
            16  C1b C     2.5460  -13.5124
            17  C8x C     6.8728  -11.0073
            18  C8y C     6.1510   -9.7776
            19  C1d C     2.5426  -14.3357
            20  C8x C     7.5836  -10.5940
            21  C8x C     6.8583   -9.3573
            22  C1a C     1.8241  -14.7456
            23  C1a C     2.8124  -15.0154
            24  O1a O     3.2574  -14.7490
            25  C8y C     7.5767   -9.7672
            26  O1a O     8.2883   -9.3504
            27  O1a O     5.4371   -9.3758
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 2
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   25  26 1
            26    7  13 1
            27    9  11 2
            28   21  25 2
            29   18  27 1
///
ENTRY       C02553                      Compound
NAME        L-Seryl-tRNA(Ser)
FORMULA     C13H22NO12PR2(C5H8O6PR)n
REACTION    R03662
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.11
DBLINKS     PubChem: 5554
            ChEBI: 29162
ATOM        42
            1   C1y C    -0.1172    1.0724
            2   C1y C     0.1241    0.3345
            3   O2x O     0.5034    1.5207
            4   C1b C    -0.8897    1.3207
            5   C1y C     0.9138    0.3345
            6   O2b O    -0.3483   -0.3276
            7   C1y C     1.1345    1.0586
            8   O2b O    -1.0586    2.4276
            9   O1a O     1.3759   -0.2931
            10  P1b P    -0.3517   -1.1379
            11  R   R     1.8793    1.2966
            12  P1b P    -1.8207    2.4241
            13  O2b O     0.4621   -1.1379
            14  O1c O    -0.3552   -1.9517
            15  O1c O    -1.1655   -1.1345
            16  O2b O    -1.8138    3.1862
            17  O1c O    -1.8241    1.6586
            18  O1c O    -2.5828    2.4276
            19  C1b C     0.6241   -2.2448
            20  C1y C    -1.3655    3.8069
            21  C1y C     1.3966   -2.4966
            22  C1y C    -1.6069    4.5310
            23  C1y C    -0.5793    3.8069
            24  C1y C     1.6379   -3.2345
            25  O2x O     2.0241   -2.0483
            26  O2x O    -0.9862    4.9828
            27  C1b C    -2.3310    4.7621
            28  C1y C    -0.3517    4.5241
            29  O1a O    -0.1172    3.1793
            30  C1y C     2.4276   -3.2345
            31  O7a O     1.1586   -3.8862
            32  C1y C     2.6517   -2.5069
            33  O1a O    -2.9000    4.2483
            34  R   R     0.3931    4.7483
            35  O1a O     2.8931   -3.8586
            36  C7a C     0.3828   -3.8034
            37  R   R     3.4241   -2.2483
            38  C1c C    -0.0759   -4.4310
            39  O6a O     0.0690   -3.0897
            40  C1b C    -0.8517   -4.3483
            41  N1a N     0.2379   -5.1448
            42  O1a O    -1.3138   -4.9759
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   20  16 1 #Down
            20   21  19 1 #Up
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   24  31 1 #Down
            31   25  32 1
            32   27  33 1
            33   28  34 1 #Up
            34   30  35 1 #Down
            35   31  36 1
            36   32  37 1 #Up
            37   36  38 1
            38   36  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42    5   7 1
            43   26  28 1
            44   30  32 1
BRACKET     1    -1.3897    1.7483   -0.5690    1.7483
            1     0.9310   -1.8000    0.1000   -1.8000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   9  10  11  13  14  15
  REPEAT    1
///
ENTRY       C02554                      Compound
NAME        L-Valyl-tRNA(Val)
FORMULA     C20H30N6O11PR(C5H8O6PR)n
REACTION    R00168 R03665
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.9
DBLINKS     PubChem: 5555
            ChEBI: 29164
ATOM        52
            1   C1c C     6.0650  -20.5345
            2   C1c C     6.7822  -20.1242
            3   C7a C     5.3478  -20.1139
            4   N1a N     6.0616  -21.3621
            5   C1a C     7.4926  -20.5414
            6   C1a C     6.7857  -19.3001
            7   O6a O     4.6340  -20.5242
            8   O7a O     5.3512  -19.2932
            9   N4y N     5.8706  -17.3092
            10  C8y C     6.5009  -17.7431
            11  C8x C     6.1568  -16.4858
            12  C8y C     7.2319  -17.2092
            13  N5x N     6.5802  -18.5802
            14  N5x N     7.0113  -16.4893
            15  C8y C     7.9726  -17.5327
            16  C8x C     7.3622  -18.9285
            17  N5x N     8.0691  -18.4113
            18  N1a N     8.6236  -17.0431
            19  C1y C     1.3777  -15.0204
            20  C1y C     1.1260  -14.2659
            21  C1y C     2.1839  -15.0204
            22  O2b O     0.8087  -16.0542
            23  O2x O     1.7674  -13.7970
            24  C1b C     0.7398  -13.4598
            25  C1y C     2.4142  -14.2763
            26  O1a O     2.6598  -15.6617
            27  P1b P     0.8087  -16.8534
            28  O2b O    -0.0526  -13.4598
            29  R   R     3.1755  -14.0391
            30  O2b O     2.3970  -16.8603
            31  O1c O     0.8087  -17.6424
            32  O1c O     0.0198  -16.8534
            33  P1b P    -1.3719  -13.4598
            34  C1b C     3.2893  -16.8603
            35  O2b O    -1.3719  -12.6674
            36  O1c O    -1.3719  -14.2556
            37  O1c O    -2.1642  -13.4598
            38  C1y C     3.8342  -17.6561
            39  C1y C    -1.3719  -11.8750
            40  C1y C     4.0783  -18.4107
            41  O2x O     4.4714  -17.1906
            42  C1y C    -1.6201  -11.1171
            43  C1y C    -0.5622  -11.8750
            44  C1y C     4.8914  -18.4107
            45  O1a O     3.6384  -19.1018
            46  C1y C     5.1232  -17.6665
            47  O2x O    -0.9829  -10.6609
            48  C1b C    -1.9953  -10.3609
            49  C1y C    -0.3277  -11.1275
            50  O1a O    -0.0905  -12.5122
            51  O1a O    -2.7842  -10.3609
            52  R   R     0.4336  -10.8895
BOND        56
            1    15  17 2
            2    15  18 1
            3    12  14 1
            4    16  17 1
            5     1   3 1
            6     1   4 1 #Down
            7     2   5 1
            8     2   6 1
            9     3   7 2
            10    3   8 1
            11    1   2 1
            12    9  10 1
            13    9  11 1
            14   10  12 2
            15   10  13 1
            16   11  14 2
            17   12  15 1
            18   13  16 2
            19   19  20 1
            20   19  21 1
            21   19  22 1 #Down
            22   20  23 1
            23   20  24 1 #Up
            24   21  25 1
            25   21  26 1 #Down
            26   22  27 1
            27   24  28 1
            28   25  29 1 #Up
            29   27  30 1
            30   27  31 1
            31   27  32 2
            32   28  33 1
            33   30  34 1
            34   33  35 1
            35   33  36 1
            36   33  37 2
            37   38  34 1 #Up
            38   39  35 1 #Down
            39   38  40 1
            40   38  41 1
            41   39  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Down
            45   41  46 1
            46   42  47 1
            47   42  48 1 #Up
            48   43  49 1
            49   43  50 1 #Down
            50   44   8 1 #Down
            51   46   9 1 #Up
            52   48  51 1
            53   49  52 1 #Up
            54   23  25 1
            55   44  46 1
            56   47  49 1
BRACKET     1    -0.7200  -13.9000   -0.7200  -13.0200
            1     1.5600  -16.3800    1.5600  -17.2600
            1  n
  ORIGINAL  1   19  20  21  22  23  24  25  26  27  28  29  31  32
  REPEAT    1
///
ENTRY       C02555                      Compound
NAME        Luciferyl sulfate
FORMULA     C26H21N3O5S
MASS        487.1202
REACTION    R03138
ENZYME      2.8.2.10
DBLINKS     PubChem: 5556
            ChEBI: 17706
            NIKKAJI: J2.738.963E
ATOM        35
            1   N4y N    20.6675  -15.6710
            2   C8y C    21.8595  -16.3586
            3   C8y C    20.6990  -14.3284
            4   C8x C    19.4881  -16.3712
            5   C8y C    21.8407  -17.7209
            6   N5x N    23.0515  -15.6584
            7   C8y C    23.0453  -14.2773
            8   O2a O    19.7404  -13.2680
            9   C8y C    19.4881  -17.7335
            10  N5x N    20.6801  -18.4146
            11  C1b C    23.0326  -18.4020
            12  C1b C    23.9851  -13.3250
            13  S4a S    18.3655  -13.2680
            14  C8y C    18.3024  -18.4211
            15  C8y C    24.2184  -17.7147
            16  C8y C    25.3852  -13.3250
            17  O1d O    18.3655  -11.8995
            18  O1d O    16.9968  -13.2680
            19  O1d O    18.3655  -14.6431
            20  C8x C    18.3024  -19.8086
            21  C8x C    17.1039  -17.7335
            22  C8x C    25.4104  -18.3958
            23  C8x C    24.2184  -16.3522
            24  C8x C    26.0601  -14.5169
            25  C8x C    26.0854  -12.1518
            26  C8x C    17.1039  -20.5087
            27  C8x C    15.9120  -18.4211
            28  C8x C    26.5323  -17.7209
            29  C8x C    25.3978  -15.6584
            30  C8x C    27.4349  -14.5422
            31  C8x C    27.4539  -12.1580
            32  C8y C    15.9120  -19.8086
            33  C8x C    26.5898  -16.3398
            34  C8x C    28.1287  -13.3502
            35  O1a O    14.7200  -20.4897
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   13  19 2
            19   14  20 2
            20   14  21 1
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   16  25 2
            25   20  26 1
            26   21  27 2
            27   22  28 2
            28   23  29 1
            29   24  30 2
            30   25  31 1
            31   26  32 2
            32   28  33 1
            33   30  34 1
            34   32  35 1
            35    6   7 1
            36    9  10 1
            37   27  32 1
            38   29  33 2
            39   31  34 2
///
ENTRY       C02556                      Compound
NAME        Mercurial reagent
ENZYME      3.4.25.1 (I)
DBLINKS     PubChem: 5557
///
ENTRY       C02557                      Compound
NAME        Methylmalonyl-CoA;
            Methylmalonyl coenzyme A;
            2-Methylmalonyl-CoA
FORMULA     C25H40N7O19P3S
MASS        867.1313
REACTION    R00918 R05189 R05373 R06448 R06453 R06458 R06459 R06480
            R06481 R06482 R06483
PATHWAY     ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.3.1.94        2.3.1.111       4.1.1.9
DBLINKS     CAS: 1264-45-5
            PubChem: 5558
            ChEBI: 16625
            PDB-CCD: MCA
            3DMET: B04856
            NIKKAJI: J1.074.511J
ATOM        55
            1   N4y N     0.6172    2.8000
            2   C1y C     0.3069    1.4966
            3   C8y C    -0.6931    2.8000
            4   C8x C     0.6172    3.5586
            5   C1y C     0.0793    0.7931
            6   O2x O    -0.3138    1.9448
            7   C8y C    -0.6931    3.5586
            8   N5x N    -1.3517    2.4172
            9   N5x N    -0.0379    3.9414
            10  C1y C    -0.6862    0.7931
            11  O1a O     0.5207    0.1862
            12  C1y C    -0.9241    1.5069
            13  C8y C    -1.3517    3.9345
            14  C8x C    -2.0035    2.8000
            15  O2b O    -1.0724    0.2552
            16  C1b C    -1.6276    1.7276
            17  N5x N    -2.0035    3.5586
            18  N1a N    -1.3552    4.6828
            19  P1b P    -1.8690    0.2586
            20  O2b O    -2.6517    1.2448
            21  O1c O    -1.8103    0.9724
            22  O1c O    -2.6034    0.2414
            23  O1c O    -1.8759   -0.4931
            24  P1b P    -3.8483    1.2310
            25  O2c O    -3.8517   -0.3586
            26  O1c O    -3.8448    1.9897
            27  O1c O    -4.6034    1.2448
            28  P1b P    -3.8448   -1.8862
            29  O2b O    -3.0655   -1.8724
            30  O1c O    -3.8586   -2.7724
            31  O1c O    -4.6000   -1.8724
            32  C1b C    -2.4172   -1.4966
            33  C1d C    -1.7690   -1.8724
            34  C1c C    -1.1207   -1.4966
            35  C1a C    -1.7759   -2.5379
            36  C1a C    -1.7828   -1.0966
            37  C5a C    -0.4690   -1.8724
            38  O1a O    -1.1207   -0.7483
            39  N1b N     0.1793   -1.4966
            40  O5a O    -0.4690   -2.6207
            41  C1b C     0.8310   -1.8724
            42  C1b C     1.4793   -1.4966
            43  C5a C     2.1276   -1.8724
            44  N1b N     2.7793   -1.4966
            45  O5a O     2.1276   -2.6207
            46  C1b C     3.4276   -1.8724
            47  C1b C     4.0759   -1.4966
            48  S2a S     4.7276   -1.8724
            49  C5a C     5.3759   -1.4966
            50  C1c C     6.0241   -1.8724
            51  O5a O     5.3759   -0.7448
            52  C6a C     6.6759   -1.4966
            53  C1a C     6.0241   -2.6207
            54  O6a O     7.3241   -1.8724
            55  O6a O     6.6724   -0.7448
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 2
            55    7   9 1
            56   10  12 1
            57   14  17 1
///
ENTRY       C02560                      Compound
NAME        N-Acetylimidazole
FORMULA     C5H6N2O
MASS        110.048
REACTION    R03621
ENZYME      2.3.1.2
DBLINKS     CAS: 2466-76-4
            PubChem: 5560
            ChEBI: 16984
            3DMET: B00459
            NIKKAJI: J34.876G
ATOM        8
            1   N4y N     0.0000    0.0276
            2   C5a C     0.0000    0.8517
            3   C8x C    -0.6724   -0.4586
            4   C8x C     0.6690   -0.4586
            5   C1a C     0.7172    1.2655
            6   O5a O    -0.7138    1.2655
            7   C8x C    -0.4172   -1.2483
            8   N5x N     0.4138   -1.2483
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 2
            8     7   8 1
///
ENTRY       C02562                      Compound
NAME        N-Acyl-L-arginine
FORMULA     C7H13N4O3R
DBLINKS     PubChem: 5561
ATOM        15
            1   C1c C    21.1241  -14.1174
            2   C1b C    20.0057  -13.3697
            3   N1b N    21.1055  -15.7011
            4   C6a C    22.3784  -13.6725
            5   C1b C    18.7454  -13.8208
            6   C5a C    22.2671  -16.3870
            7   O6a O    23.4780  -14.4510
            8   O6a O    22.3784  -12.4140
            9   C1b C    17.5714  -13.1720
            10  O5a O    23.4348  -15.7258
            11  R   R    22.2485  -17.7276
            12  N1b N    15.7241  -13.9135
            13  C2c C    14.5501  -13.2586
            14  N1a N    13.4195  -13.9072
            15  N2a N    14.5254  -11.8744
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
///
ENTRY       C02564                      Compound
NAME        N-Feruloylglycine
FORMULA     C12H13NO5
MASS        251.0794
REACTION    R03579
ENZYME      3.5.1.71
DBLINKS     PubChem: 5562
            ChEBI: 17691
            3DMET: B00460
            NIKKAJI: J2.607.945D
ATOM        18
            1   C8y C    20.6948  -14.7184
            2   C8x C    21.8994  -14.0227
            3   C8x C    20.6948  -16.1227
            4   C2b C    19.4773  -14.0164
            5   C8y C    23.1168  -14.7184
            6   C8x C    21.9059  -16.8315
            7   C2b C    18.2661  -14.7184
            8   C8y C    23.1168  -16.1164
            9   O2a O    24.3280  -14.0098
            10  C5a C    17.0550  -14.0164
            11  O1a O    24.3345  -16.8186
            12  C1a C    25.7118  -14.5750
            13  N1b N    15.2448  -14.6919
            14  O5a O    17.0550  -12.6884
            15  C1b C    14.0531  -13.8415
            16  C6a C    12.9258  -14.6339
            17  O6a O    12.9193  -16.0382
            18  O6a O    11.8178  -13.8415
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18    6   8 1
///
ENTRY       C02565                      Compound
NAME        N-Methylhydantoin;
            N-Methylimidazolidine-2,4-dione
FORMULA     C4H6N2O2
MASS        114.0429
REACTION    R02922 R03187
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      3.5.2.14        3.5.4.1         3.5.4.21
DBLINKS     PubChem: 5563
            ChEBI: 16354
            3DMET: B00461
            NIKKAJI: J100.995H
ATOM        8
            1   C5x C    26.0769  -16.0233
            2   N1y N    25.6385  -17.3501
            3   N1x N    24.9371  -15.1933
            4   O5x O    27.4038  -15.5908
            5   C1x C    24.2416  -17.3501
            6   C1a C    26.4627  -18.4841
            7   C5x C    23.8031  -16.0233
            8   O5x O    22.4763  -15.5908
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     7   8 2
            8     5   7 1
///
ENTRY       C02567                      Compound
NAME        N1-Acetylspermine
FORMULA     C12H28N4O
MASS        244.2263
REACTION    R03899
ENZYME      1.5.3.13        1.5.3.17
DBLINKS     CAS: 25593-72-0
            PubChem: 5564
            ChEBI: 17312
            PDB-CCD: SP5
            NIKKAJI: J402.973I
ATOM        17
            1   C1b C    17.8105  -14.9847
            2   C1b C    19.0429  -15.6393
            3   N1b N    15.9569  -15.6883
            4   C1b C    20.1869  -14.9602
            5   C1b C    14.9407  -15.0336
            6   C1b C    21.2793  -15.6848
            7   C1b C    13.7968  -15.7128
            8   N1b N    22.8277  -14.9698
            9   C1b C    12.6344  -15.0581
            10  C1b C    23.9201  -15.6883
            11  N1b N    11.4904  -15.7372
            12  C1b C    25.0640  -15.0091
            13  C5a C    10.3280  -15.0826
            14  C1b C    26.2204  -15.6638
            15  C1a C     9.1841  -15.7617
            16  O5a O    10.3525  -13.7612
            17  N1a N    27.3704  -14.9847
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
///
ENTRY       C02568                      Compound
NAME        N5-Alkylglutamine
FORMULA     C5H9N2O3R
DBLINKS     PubChem: 5565
ATOM        11
            1   C1b C    19.3911  -14.6712
            2   C1b C    18.1972  -15.1043
            3   C1c C    20.4386  -15.3794
            4   C5a C    17.3897  -14.1152
            5   C6a C    21.6384  -14.9638
            6   N1a N    20.4621  -16.8129
            7   N1b N    15.5696  -14.1677
            8   O5a O    17.8345  -12.8980
            9   O6a O    22.7443  -15.7012
            10  O6a O    21.6384  -13.6880
            11  R   R    14.2702  -12.9326
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
///
ENTRY       C02569                      Compound
NAME        Neryl diphosphate;
            Neryl pyrophosphate
FORMULA     C10H20O7P2
MASS        314.0684
REMARK
REACTION    R01659
ENZYME      2.5.1.28
DBLINKS     CAS: 16751-02-3
            PubChem: 5566
            ChEBI: 16172
            3DMET: B01588
            NIKKAJI: J393.135H
ATOM        19
            1   O2b O    19.8663  -16.2044
            2   P1b P    21.2630  -16.1981
            3   C1b C    18.6497  -15.5093
            4   O2c O    22.6661  -16.1981
            5   O1c O    21.2630  -14.8014
            6   O1c O    21.2694  -17.6012
            7   C2b C    18.6497  -14.1063
            8   P1b P    24.0626  -16.1981
            9   C2c C    17.4398  -13.4046
            10  O1c O    25.4659  -16.1981
            11  O1c O    24.0626  -14.8014
            12  O1c O    24.0626  -17.6012
            13  C1b C    16.2297  -14.1063
            14  C1a C    17.4398  -12.0081
            15  C1b C    15.0133  -13.4046
            16  C2b C    13.8032  -14.1063
            17  C2c C    12.5932  -13.4046
            18  C1a C    11.3767  -14.1063
            19  C1a C    12.5932  -12.0081
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
///
ENTRY       C02571                      Compound
NAME        O-Acetylcarnitine;
            O-Acetyl-L-carnitine
FORMULA     C9H18NO4
MASS        204.1236
REMARK
REACTION    R02396
ENZYME      2.3.1.7
DBLINKS     PubChem: 5567
            ChEBI: 15960
            3DMET: B01589
            NIKKAJI: J370.408D
ATOM        14
            1   C1b C    19.5379  -16.5764
            2   C1c C    18.3261  -15.8739
            3   N1d N    20.7497  -15.8739 #+
            4   C1b C    17.1142  -16.5764
            5   O7a O    18.3261  -14.4748
            6   C1a C    22.0315  -16.9964
            7   C1a C    22.4988  -15.8681
            8   C1a C    20.6867  -17.8503
            9   C6a C    15.8967  -15.8739
            10  C7a C    19.5379  -13.7723
            11  O6a O    14.6848  -16.5764
            12  O6a O    15.8967  -14.4748
            13  C1a C    20.7497  -14.4748
            14  O6a O    19.5379  -12.3732
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   10  14 2
///
ENTRY       C02572                      Compound
NAME        O-Feruloylquinate
FORMULA     C17H20O9
MASS        368.1107
REACTION    R02195
ENZYME      2.3.1.99
DBLINKS     PubChem: 5568
            ChEBI: 18013
            NIKKAJI: J2.738.985F
ATOM        26
            1   C1y C    14.1672  -15.8637
            2   C1y C    12.9404  -15.1508
            3   C1y C    15.3745  -15.1508
            4   O7a O    15.3874  -16.5639
            5   C1x C    12.9404  -13.7378
            6   O1a O    11.7263  -15.8445
            7   C1x C    15.3745  -13.7378
            8   O1a O    16.5886  -15.8445
            9   C7a C    16.6015  -17.2575
            10  C1z C    14.1672  -13.0376
            11  C2b C    17.8089  -16.5639
            12  O6a O    16.6015  -18.6577
            13  C6a C    12.9724  -12.3311
            14  O1a O    15.3811  -12.3375
            15  C2b C    19.0164  -17.2575
            16  O6a O    11.7520  -13.0185
            17  O6a O    12.9153  -10.9373
            18  C8y C    20.2305  -16.5639
            19  C8x C    21.4316  -17.2575
            20  C8x C    20.2305  -15.1637
            21  C8y C    22.6455  -16.5639
            22  C8x C    21.4379  -14.4572
            23  C8y C    22.6455  -15.1637
            24  O2a O    23.8531  -17.2641
            25  O1a O    23.8594  -14.4700
            26  C1a C    25.0670  -16.5702
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   10  14 1 #Up
            14   11  15 2
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26    7  10 1
            27   22  23 1
///
ENTRY       C02574                      Compound
NAME        O-Phosphoviomycin
FORMULA     C25H44N13O13P
MASS        765.2919
REACTION    R03607
ENZYME      2.7.1.103
DBLINKS     PubChem: 5569
            ChEBI: 17800
            NIKKAJI: J2.739.086B
ATOM        52
            1   C1y C     0.4724   -1.8172
            2   C1y C     0.4724   -1.0276
            3   C1x C    -0.2103   -2.2138
            4   N1x N     1.1586   -2.2069
            5   N1x N     1.1586   -0.6345
            6   C5x C    -0.2103   -0.6379
            7   C1y C    -0.2103   -3.0000
            8   C2y C     1.1586   -2.9966
            9   C5x C     1.8379   -1.0241
            10  N1x N    -0.8931   -1.0310
            11  O5x O    -0.2483   -0.0690
            12  N1x N     0.4724   -3.3931
            13  O1a O    -0.8931   -3.3966
            14  N2a N     1.8414   -3.3931
            15  C2y C     2.5241   -0.6310
            16  O5x O     1.8345   -1.8138
            17  C1x C    -1.5724   -0.6379
            18  N1x N     2.5241    0.1552
            19  C2b C     3.2034   -1.0207
            20  C1y C    -1.5724    0.1448
            21  C5x C     1.8379    0.5483
            22  N1b N     3.8897   -0.6276
            23  C5x C    -0.8828    0.5379
            24  N1b N    -2.2483    0.5310
            25  C1y C     1.8379    1.3276
            26  O5x O     1.1517    0.1552
            27  C5a C     4.5690   -1.0172
            28  N1x N    -0.8862    1.3241
            29  O5x O    -0.3586    0.3621
            30  C5a C    -2.9310    0.1379
            31  N1x N     1.1586    1.7241
            32  C1b C     2.5241    1.7276
            33  N1a N     5.2552   -0.6241
            34  O5a O     4.5655   -1.8069
            35  C1y C    -0.2103    1.7207
            36  C1b C    -3.6138    0.5310
            37  O5a O    -2.9276   -0.6517
            38  C5x C     0.4724    1.3276
            39  O1a O     3.2034    1.3345
            40  C1b C    -0.2138    2.5138
            41  C1c C    -4.2966    0.1345
            42  O5x O     0.4690    0.5379
            43  O2b O     0.4690    2.9138
            44  C1b C    -4.9793    0.5276
            45  N1a N    -4.3000   -0.6552
            46  P1b P     0.4655    3.6897
            47  C1b C    -5.6621    0.1310
            48  O1c O    -0.2069    4.0724
            49  O1c O     1.2172    3.4931
            50  O1c O     1.1379    4.0793
            51  C1b C    -6.3345    0.5207
            52  N1a N    -7.0207    0.1276
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Up
            13    8  14 2
            14    9  15 1
            15    9  16 2
            16   10  17 1
            17   15  18 1
            18   15  19 2
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1 #Down
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   23  28 1
            28   23  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   27  33 1
            33   27  34 2
            34   28  35 1
            35   30  36 1
            36   30  37 2
            37   31  38 1
            38   32  39 1
            39   35  40 1 #Up
            40   36  41 1
            41   38  42 2
            42   40  43 1
            43   41  44 1
            44   41  45 1 #Up
            45   43  46 1
            46   44  47 1
            47   46  48 1
            48   46  49 1
            49   46  50 2
            50   47  51 1
            51   51  52 1
            52    8  12 1
            53   35  38 1
///
ENTRY       C02575                      Compound
NAME        Pentachlorophenol;
            PCP
FORMULA     C6HCl5O
MASS        263.847
REMARK
REACTION    R03982
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.13.50
DBLINKS     CAS: 87-86-5
            PubChem: 5570
            ChEBI: 17642
            KNApSAcK: C00007496
            PDB-CCD: PCI
            3DMET: B00462
            NIKKAJI: J3.904G
ATOM        12
            1   C8y C    25.0277  -15.5767
            2   C8y C    26.2340  -16.3075
            3   C8y C    23.7955  -16.2618
            4   O1a O    25.0545  -14.1836
            5   C8y C    26.2782  -17.7235
            6   X   Cl   27.4540  -15.6300
            7   C8y C    23.7686  -17.6548
            8   X   Cl   22.6056  -15.5409
            9   C8y C    24.9749  -18.3856
            10  X   Cl   27.3979  -18.4443
            11  X   Cl   22.5463  -18.3235
            12  X   Cl   25.0091  -19.7808
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12    7   9 1
///
ENTRY       C02576                      Compound
NAME        Perillyl aldehyde;
            Perillaldehyde
FORMULA     C10H14O
MASS        150.1045
REMARK
REACTION    R03945 R06366
PATHWAY     ko00903  Limonene and pinene degradation
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.144       1.2.1.3
DBLINKS     CAS: 2111-75-3
            PubChem: 5571
            ChEBI: 15421
            LIPIDMAPS: LMPR0102090010
            KNApSAcK: C00003050
            3DMET: B00463
            NIKKAJI: J2.142C
ATOM        11
            1   C1y C    28.8712  -18.3850
            2   C1x C    27.6610  -17.6742
            3   C1x C    30.0941  -17.6742
            4   C2c C    28.8647  -19.7743
            5   C1x C    27.6610  -16.2656
            6   C2x C    30.0941  -16.2656
            7   C1a C    27.6610  -20.4658
            8   C2a C    30.0685  -20.4787
            9   C2y C    28.8712  -15.5675
            10  C4a C    28.8647  -14.1717
            11  O4a O    30.0685  -13.4737
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     9  10 1
            10   10  11 2
            11    6   9 2
///
ENTRY       C02577                      Compound
NAME        Phenoxyacetyl-CoA
FORMULA     C29H42N7O18P3S
MASS        901.152
DBLINKS     PubChem: 5572
            ChEBI: 28964
            NIKKAJI: J2.739.099D
ATOM        58
            1   N4y N     0.1310    2.6897
            2   C1y C    -0.1828    1.3862
            3   C8y C    -1.1828    2.6897
            4   C8x C     0.1310    3.4483
            5   C1y C    -0.4069    0.6828
            6   O2x O    -0.8000    1.8379
            7   C8y C    -1.1828    3.4483
            8   N5x N    -1.8379    2.3069
            9   N5x N    -0.5241    3.8310
            10  C1y C    -1.1724    0.6828
            11  O1a O     0.0310    0.0793
            12  C1y C    -1.4103    1.4000
            13  C8y C    -1.8379    3.8241
            14  C8x C    -2.4897    2.6897
            15  O2b O    -1.5586    0.1448
            16  C1b C    -2.1138    1.6207
            17  N5x N    -2.4897    3.4483
            18  N1a N    -1.8414    4.5724
            19  P1b P    -2.3552    0.1517
            20  O2b O    -3.1379    1.1345
            21  O1c O    -2.2966    0.8655
            22  O1c O    -3.0897    0.1345
            23  O1c O    -2.3621   -0.6034
            24  P1b P    -4.3345    1.1207
            25  O2c O    -4.3345   -0.4655
            26  O1c O    -4.3310    1.8793
            27  O1c O    -5.0897    1.1345
            28  P1b P    -4.3310   -1.9931
            29  O2b O    -3.5517   -1.9793
            30  O1c O    -4.3448   -2.8828
            31  O1c O    -5.0862   -1.9828
            32  C1b C    -2.9035   -1.6069
            33  C1d C    -2.2552   -1.9793
            34  C1c C    -1.2483   -1.5586
            35  C1a C    -2.2414   -2.7000
            36  C1a C    -2.2414   -1.2310
            37  C5a C    -0.5966   -1.9345
            38  O1a O    -1.2483   -0.8103
            39  N1b N     0.0517   -1.5586
            40  O5a O    -0.5966   -2.6828
            41  C1b C     0.7000   -1.9345
            42  C1b C     1.3483   -1.5586
            43  C5a C     2.0000   -1.9345
            44  N1b N     2.6483   -1.5586
            45  O5a O     2.0000   -2.6828
            46  C1b C     3.2966   -1.9345
            47  C1b C     3.9448   -1.5621
            48  S2a S     4.5966   -1.9345
            49  C5a C     5.2414   -1.5586
            50  C1b C     5.8931   -1.9310
            51  O5a O     5.2414   -0.8069
            52  O2a O     6.5414   -1.5552
            53  C8y C     6.5379   -0.8034
            54  C8x C     7.1862   -0.4276
            55  C8x C     5.8793   -0.4276
            56  C8x C     7.1862    0.3276
            57  C8x C     5.8793    0.3276
            58  C8x C     6.5379    0.7103
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 2
            54   53  55 1
            55   54  56 1
            56   55  57 2
            57   56  58 2
            58    7   9 1
            59   10  12 1
            60   14  17 1
            61   57  58 1
///
ENTRY       C02578                      Compound
NAME        Phenylgalactoside
FORMULA     C12H16O6
MASS        256.0947
DBLINKS     PubChem: 5573
            NIKKAJI: J150.784B
ATOM        18
            1   C1y C    18.4215  -13.3904
            2   C1y C    18.4215  -14.7990
            3   O2x O    17.1986  -12.6989
            4   O2a O    19.6253  -12.6926
            5   C1y C    17.1986  -15.5098
            6   O1a O    19.6253  -15.4970
            7   C1y C    15.9948  -13.3904
            8   C8y C    20.8354  -13.3841
            9   C1y C    15.9948  -14.7990
            10  O1a O    17.1921  -16.9056
            11  C1b C    14.7847  -12.6989
            12  C8x C    20.8354  -14.7734
            13  C8x C    22.0455  -12.6733
            14  O1a O    14.7847  -15.4907
            15  O1a O    13.5809  -13.3904
            16  C8x C    22.0583  -15.4778
            17  C8x C    23.3005  -13.4225
            18  C8x C    23.3449  -14.7862
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   16  18 2
            18    7   9 1
            19   17  18 1
///
ENTRY       C02579                      Compound
NAME        Polygalacturonide
FORMULA     (C6H8O7)n
DBLINKS     PubChem: 5574
            ChEBI: 27699
ATOM        15
            1   C1y C    -0.5241    0.3897
            2   C1y C    -0.5241   -0.4345
            3   O2x O     0.1897    0.8000
            4   C6a C    -1.2379    0.8034
            5   C1y C     0.1897   -0.8483
            6   O1a O    -1.2379   -0.8483
            7   C1y C     0.9034    0.3897
            8   O6a O    -1.9552    0.3897
            9   O6a O    -1.2379    1.6276
            10  C1y C     0.9034   -0.4345
            11  O1a O     0.1931   -1.6724
            12  Z   *    -2.3931   -0.8448
            13  O1a O     1.6172    0.8000
            14  O1a O     1.6172   -0.8483
            15  Z   *     2.8138    0.8000
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Down
            13   10  14 1 #Down
            14   13  15 1
            15    7  10 1
BRACKET     1    -1.8759   -1.2517   -1.8759   -0.4103
            1     2.2241    1.2276    2.2241    0.3897
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C02581                      Compound
NAME        Propanoylagmatine;
            Propionylagmatine
FORMULA     C8H18N4O
MASS        186.1481
DBLINKS     PubChem: 5576
            NIKKAJI: J2.739.115J
ATOM        13
            1   C5a C    15.2921  -15.4612
            2   N1b N    15.2858  -14.0592
            3   C1b C    14.0831  -16.1623
            4   O5a O    16.5013  -16.1686
            5   C1b C    16.4949  -13.3580
            6   C1a C    12.8674  -15.4612
            7   C1b C    17.7105  -14.0592
            8   C1b C    18.9196  -13.3580
            9   C1b C    20.1351  -14.0592
            10  N1b N    21.2043  -13.3580
            11  C2c C    22.6235  -14.0592
            12  N1a N    23.8390  -13.3580
            13  N2a N    22.6235  -15.5247
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C02582                      Compound
NAME        Protein disulfide
FORMULA     C7H9N3O3S2R2
REACTION    R03913 R03914 R03915
ENZYME      1.8.1.8         1.8.4.2         1.17.7.1
DBLINKS     PubChem: 5577
            ChEBI: 16249
ATOM        17
            1   C1y C    -0.5931   -0.5828
            2   C5x C     0.1241   -0.9931
            3   N1b N    -1.3103   -0.9931
            4   C1x C    -0.5931    0.2448
            5   N1x N     0.8414   -0.5828
            6   O5x O     0.1241   -1.8241
            7   C5a C    -2.0276   -0.5828
            8   S3x S    -1.3069    0.6586
            9   C1y C     0.8448    0.2414
            10  O5a O    -2.0276    0.2448
            11  R   R    -2.7448   -0.9931
            12  S3x S     0.1379    1.4828
            13  C5a C     1.5621    0.6517
            14  C1x C     0.1345    0.6586
            15  N1b N     2.2759    0.2379
            16  O5a O     1.5655    1.4759
            17  R   R     2.9897    0.6483
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   13  15 1
            15   13  16 2
            16   15  17 1
            17   12  14 1
///
ENTRY       C02583                      Compound
NAME        Protein glutamine;
            Protein L-glutamine
FORMULA     C6H9N3O3R2
REACTION    R02622 R03983
ENZYME      2.3.2.13        3.5.1.44
DBLINKS     PubChem: 5578
ATOM        14
            1   N1b N    24.5700  -17.8500
            2   C5a C    25.7600  -17.1500
            3   C1c C    27.0200  -17.8500
            4   C1b C    28.2100  -17.1500
            5   C1b C    29.4000  -17.8500
            6   C5a C    30.6600  -17.1500
            7   R   R    23.1700  -17.8500
            8   O5a O    25.7600  -15.7500
            9   N1b N    27.0200  -19.2500
            10  C5a C    27.0200  -20.6500
            11  O5a O    25.8300  -21.3500
            12  R   R    28.2100  -21.3500
            13  N1a N    31.8500  -17.8500
            14  O5a O    30.6600  -15.7500
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   7 1
            7     2   8 2
            8     3   9 1 #Down
            9     9  10 1
            10   10  11 2
            11   10  12 1
            12    6  13 1
            13    6  14 2
///
ENTRY       C02587                      Compound
NAME        Pyrimidodiazepine
FORMULA     C9H11N5O2
MASS        221.0913
REACTION    R03984
ENZYME      1.5.4.1
DBLINKS     PubChem: 5579
            NIKKAJI: J2.378.467J
ATOM        16
            1   C8y C    36.2000   -9.7147
            2   N1x N    37.2967   -8.8510
            3   C1x C    38.6621   -9.1624
            4   C1x C    39.2640  -10.4156
            5   C8y C    36.2000  -11.1237
            6   C2y C    38.6630  -11.6829
            7   N2x N    37.2967  -11.9945
            8   N5x N    34.9876   -9.0147
            9   C8y C    33.7751   -9.7147
            10  N4x N    33.7751  -11.1237
            11  C8y C    34.9876  -11.8237
            12  O5x O    34.9875  -13.2299
            13  N1a N    32.5955   -9.0335
            14  C5a C    39.5333  -12.7680
            15  C1a C    40.9374  -12.5527
            16  O5a O    39.0371  -14.0427
BOND        17
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13   11  12 2
            14    9  13 1
            15    6  14 1
            16   14  15 1
            17   14  16 2
///
ENTRY       C02588                      Compound
NAME        Retinyl palmitate;
            Vitamin A palmitate;
            all-trans-Retinyl palmitate;
            Retinol palmitate
FORMULA     C36H60O2
MASS        524.4593
REMARK      Same as: D00164
REACTION    R02367 R02368
PATHWAY     ko00830  Retinol metabolism
ENZYME      2.3.1.76        3.1.1.21        3.1.1.64
DBLINKS     CAS: 79-81-2
            PubChem: 5580
            ChEBI: 17616
            3DMET: B00464
            NIKKAJI: J3.849K
ATOM        38
            1   C2y C    14.4900  -21.8400
            2   C2b C    15.6800  -21.1400
            3   C2b C    16.8700  -21.8400
            4   C2c C    18.1300  -21.1400
            5   C2b C    19.3200  -21.8400
            6   C1a C    18.1300  -19.8100
            7   C2b C    20.5100  -21.1400
            8   C2b C    21.7700  -21.8400
            9   C2c C    22.9600  -21.1400
            10  C2b C    24.1500  -21.8400
            11  C1a C    22.9600  -19.7400
            12  C1b C    25.4100  -21.1400
            13  O7a O    26.6000  -21.8400
            14  C7a C    27.7900  -21.1400
            15  C1b C    29.0500  -21.8400
            16  O6a O    27.7900  -19.7400
            17  C1b C    30.2400  -21.1400
            18  C1b C    31.5000  -21.8400
            19  C1b C    32.6900  -21.1400
            20  C1b C    33.8800  -21.8400
            21  C1b C    35.0700  -21.1400
            22  C1b C    36.2600  -21.8400
            23  C1b C    36.2600  -23.2400
            24  C1b C    35.0700  -23.9400
            25  C1b C    33.8800  -23.2400
            26  C1b C    32.6900  -23.8700
            27  C1b C    31.5000  -23.2400
            28  C1b C    30.1700  -23.8700
            29  C1b C    28.9800  -23.1700
            30  C1a C    27.7900  -23.8700
            31  C1z C    13.3000  -21.1400
            32  C1x C    12.1100  -21.8400
            33  C1x C    12.1100  -23.3100
            34  C1x C    13.3000  -24.0100
            35  C2y C    14.4900  -23.2400
            36  C1a C    12.3900  -20.0900
            37  C1a C    14.0700  -19.9500
            38  C1a C    15.7500  -23.9400
BOND        38
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     4   6 1
            6     5   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30    1  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    1  35 2
            36   31  36 1
            37   31  37 1
            38   35  38 1
///
ENTRY       C02589                      Compound
NAME        S-Acylglutathione
FORMULA     C11H16N3O7SR
REACTION    R00547
ENZYME      3.1.2.7
DBLINKS     PubChem: 5581
ATOM        23
            1   C1c C    19.4775  -13.6508
            2   N1b N    18.2433  -12.9757
            3   C5a C    20.6479  -12.9757
            4   C1b C    19.5023  -15.2423
            5   C5a C    17.0792  -13.6508
            6   N1b N    22.0352  -13.9665
            7   O5a O    20.6479  -11.6319
            8   S2a S    18.2080  -15.9915
            9   C1b C    15.9087  -12.9757
            10  O5a O    17.0792  -14.9946
            11  C1b C    23.3541  -12.8024
            12  C5a C    18.2080  -17.3416
            13  C1b C    14.7446  -13.6508
            14  C6a C    24.5183  -13.4773
            15  O5a O    19.3784  -18.0104
            16  R   R    17.0438  -18.0165
            17  C1c C    13.5803  -12.9757
            18  O6a O    24.5183  -14.9675
            19  O6a O    25.6826  -12.8024
            20  C6a C    12.4100  -13.6508
            21  N1a N    13.5803  -11.6319
            22  O6a O    11.1757  -12.9057
            23  O6a O    12.4161  -15.0008
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 1
            14   12  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   17  20 1 #Up
            20   17  21 1
            21   20  22 1
            22   20  23 2
///
ENTRY       C02590                      Compound
NAME        Steroid O-sulfate;
            Phenolic steroid O-sulfate
FORMULA     C18H24O4S
MASS        336.1395
REACTION    R03946
ENZYME      2.8.2.15
DBLINKS     PubChem: 5582
            NIKKAJI: J2.739.160E
ATOM        23
            1   C1y C     5.9477  -11.6777
            2   C1y C     6.6681  -12.0939
            3   C8y C     5.2342  -12.0973
            4   C1x C     5.9581  -10.8034
            5   C1y C     7.3919  -11.6708
            6   C1x C     6.6750  -12.9260
            7   C8y C     5.2342  -12.9225
            8   C8x C     4.5172  -11.6880
            9   C1x C     6.6647  -10.4225
            10  C1z C     7.3954  -10.8352
            11  C1x C     8.1855  -11.9262
            12  C1x C     5.9546  -13.3352
            13  C8x C     4.5172  -13.3387
            14  C8x C     3.8072  -12.0973
            15  C1x C     8.1889  -10.5799
            16  C1a C     7.3919  -10.0168
            17  C1x C     8.6754  -11.2616
            18  C8y C     3.8072  -12.9225
            19  O2a O     3.1047  -13.3283
            20  S4a S     2.2829  -13.3249
            21  O1d O     1.4680  -13.3249
            22  O1d O     2.2829  -12.5099
            23  O1d O     2.2794  -14.1432
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   13  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   20  23 2
            23    7  12 1
            24    9  10 1
            25   14  18 1
            26   15  17 1
///
ENTRY       C02591                      Compound
NAME        Sucrose 6-phosphate;
            Sucrose 6F-phosphate
FORMULA     C12H23O14P
MASS        422.0825
REMARK      Same as: G10508
REACTION    R00766 R00805
PATHWAY     ko00500  Starch and sucrose metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.1.14        3.1.3.24
DBLINKS     PubChem: 5583
            ChEBI: 16308
            PDB-CCD: SUP
            3DMET: B01590
            NIKKAJI: J1.723.920A
ATOM        27
            1   C1z C    18.3303  -13.0859
            2   O2a O    16.8357  -13.8038
            3   O2x O    19.4537  -12.2641
            4   C1y C    18.7732  -14.4148
            5   C1b C    17.8809  -11.7699
            6   C1y C    15.7688  -14.3634
            7   C1y C    20.6156  -13.1816
            8   C1y C    20.1855  -14.4148
            9   O1a O    18.0408  -15.3412
            10  O1a O    16.6915  -11.4835
            11  O2x O    14.5490  -13.6638
            12  C1y C    15.7688  -15.7565
            13  C1b C    21.9381  -12.6687
            14  O1a O    20.9436  -15.3983
            15  C1y C    13.3421  -14.3634
            16  C1y C    14.5490  -16.4563
            17  O1a O    16.9121  -16.5263
            18  O2b O    22.9846  -13.5995
            19  C1y C    13.3421  -15.7565
            20  C1b C    12.1416  -13.6638
            21  O1a O    14.5490  -17.8493
            22  P1b P    24.3775  -13.5930
            23  O1a O    12.3516  -16.5263
            24  O1a O    11.0760  -14.5689
            25  O1c O    25.7771  -13.5930
            26  O1c O    24.3840  -14.9861
            27  O1c O    24.3775  -12.1936
BOND        28
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   18  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   22  26 1
            26   22  27 2
            27    7   8 1
            28   16  19 1
///
ENTRY       C02592                      Compound
NAME        Taurolithocholate;
            Taurolithocholic acid
FORMULA     C26H45NO5S
MASS        483.3018
REMARK
REACTION    R03987
ENZYME      2.8.2.14
DBLINKS     CAS: 516-90-5
            PubChem: 5584
            ChEBI: 36259
            LIPIDMAPS: LMST05040003
            3DMET: B01591
            NIKKAJI: J337.752K
ATOM        33
            1   C1y C     3.9496   -8.5556
            2   C1y C     3.2331   -8.9694
            3   C1z C     3.9530   -7.7322
            4   C1x C     5.3764   -8.5591
            5   C1y C     2.5234   -8.5625
            6   C1x C     3.2227   -9.8204
            7   C1y C     4.6626   -7.3260
            8   C1x C     3.2296   -7.3294
            9   C1a C     3.9220   -6.9191
            10  C1x C     5.3764   -7.7357
            11  C1z C     1.8207   -8.9763
            12  C1x C     2.5165   -7.7391
            13  C1x C     2.5268  -10.1956
            14  C1c C     4.6661   -6.5198
            15  C1y C     1.8207   -9.7893
            16  C1x C     1.1145   -8.5728
            17  C1a C     1.8138   -8.1770
            18  C1b C     5.3661   -6.1198
            19  C1a C     3.9737   -6.1129
            20  C1x C     1.1145  -10.1990
            21  C1x C     0.4221   -8.9763
            22  C1b C     6.0551   -6.5233
            23  C1y C     0.4221   -9.7893
            24  C5a C     6.7509   -6.1233
            25  O1a O    -0.2745  -10.1852
            26  N1b N     7.4467   -6.5336
            27  O5a O     6.7509   -5.3206
            28  C1b C     7.4398   -7.3363
            29  C1b C     8.1322   -7.7391
            30  S4a S     8.1253   -8.5418
            31  O1d O     8.1253   -9.3445
            32  O1d O     7.3260   -8.5384
            33  O1d O     8.9349   -8.5280
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Down
            25   24  26 1
            26   24  27 2
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32   30  33 2
            33    7  10 1
            34    8  12 1
            35   13  15 1
            36   21  23 1
///
ENTRY       C02593                      Compound
NAME        Tetradecanoyl-CoA;
            Myristoyl-CoA
FORMULA     C35H62N7O17P3S
MASS        977.3136
REMARK
REACTION    R03989 R03990 R03991 R03992 R05321 R05322 R07216 R07217
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.8         1.3.1.38        1.3.3.6         1.3.99.3
            1.3.99.13       1.3.99.-        1.14.99.31      1.14.99.32
            2.3.1.16        2.3.1.97        2.3.1.155
DBLINKS     PubChem: 5585
            ChEBI: 15532
            LIPIDMAPS: LMFA07050008
            PDB-CCD: MYA
            3DMET: B04857
            NIKKAJI: J589.553G
ATOM        63
            1   N4y N    -0.3724    2.8310
            2   C1y C    -0.6517    1.6517
            3   C8y C    -1.5552    2.8310
            4   C8x C    -0.3690    3.5172
            5   C1y C    -0.8586    1.0172
            6   O2x O    -1.2138    2.0586
            7   C8y C    -1.5552    3.5172
            8   N5x N    -2.1517    2.4828
            9   N5x N    -0.9621    3.8621
            10  C1y C    -1.5483    1.0172
            11  O1a O    -0.4586    0.4690
            12  C1y C    -1.7655    1.6621
            13  C8y C    -2.1517    3.8552
            14  C8x C    -2.7379    2.8310
            15  O2b O    -1.8966    0.5310
            16  C1b C    -2.4000    1.8621
            17  N5x N    -2.7379    3.5172
            18  N1a N    -2.1517    4.5345
            19  P1b P    -2.6172    0.5345
            20  O2b O    -3.3276    1.4241
            21  O1c O    -2.5655    1.1793
            22  O1c O    -3.2793    0.5172
            23  O1c O    -2.6241   -0.1448
            24  P1b P    -4.4069    1.4103
            25  O2c O    -4.4069   -0.0241
            26  O1c O    -4.4034    2.0966
            27  O1c O    -5.0897    1.4241
            28  P1b P    -4.4034   -1.4034
            29  O2b O    -3.7000   -1.3897
            30  O1c O    -4.4172   -2.2069
            31  O1c O    -5.0862   -1.3931
            32  C1b C    -3.1138   -1.0517
            33  C1d C    -2.5276   -1.3931
            34  C1c C    -1.6172   -1.0103
            35  C1a C    -2.5138   -2.0448
            36  C1a C    -2.5138   -0.7138
            37  C5a C    -1.0276   -1.3517
            38  O1a O    -1.6172   -0.3345
            39  N1b N    -0.4414   -1.0103
            40  O5a O    -1.0276   -2.0276
            41  C1b C     0.1448   -1.3517
            42  C1b C     0.7310   -1.0103
            43  C5a C     1.3207   -1.3517
            44  N1b N     1.9069   -1.0103
            45  O5a O     1.3207   -2.0276
            46  C1b C     2.4931   -1.3483
            47  C1b C     3.0793   -1.0138
            48  S2a S     3.6690   -1.3483
            49  C5a C     4.2552   -1.0103
            50  C1b C     4.8414   -1.3483
            51  O5a O     4.2552   -0.3310
            52  C1b C     5.4276   -1.0103
            53  C1b C     6.0138   -1.3483
            54  C1b C     6.6000   -1.0103
            55  C1b C     7.1862   -1.3448
            56  C1b C     7.1862   -2.0207
            57  C1b C     6.6000   -2.3621
            58  C1b C     6.0103   -2.0241
            59  C1b C     5.4138   -2.3448
            60  C1b C     4.8379   -1.9862
            61  C1b C     4.2414   -2.3069
            62  C1b C     3.6655   -1.9483
            63  C1a C     3.0655   -2.2690
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63    7   9 1
            64   10  12 1
            65   14  17 1
///
ENTRY       C02595                      Compound
NAME        Thien-2-ylacetate;
            2-Thiopheneacetic acid;
            2-Thienylacetic acid
FORMULA     C6H6O2S
MASS        142.0089
DBLINKS     CAS: 1918-77-0
            PubChem: 5586
            ChEBI: 45807
            PDB-CCD: SPA
            NIKKAJI: J86.569I
ATOM        9
            1   C8y C    17.8307  -15.1244
            2   C8x C    17.8307  -13.8258
            3   S2x S    16.7048  -15.7738
            4   C1b C    18.9387  -15.7738
            5   C8x C    15.5909  -13.8258
            6   C8x C    15.5909  -15.1244
            7   C6a C    20.0645  -15.1304
            8   O6a O    21.1845  -15.7796
            9   O6a O    20.0706  -13.8319
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     7   8 1
            8     7   9 2
            9     5   6 2
///
ENTRY       C02596                      Compound
NAME        Tolylacetonitrile;
            o-Tolylacetonitrile;
            o-Methylbenzyl cyanide;
            2-Methylbezeneacetonitrile
FORMULA     C9H9N
MASS        131.0735
DBLINKS     CAS: 22364-68-7
            PubChem: 5587
            ChEBI: 27982
            NIKKAJI: J55.009D
ATOM        10
            1   C8y C    -0.0621   -0.3448
            2   C8y C    -0.0621    0.4138
            3   C8x C    -0.7207   -0.7276
            4   C1b C     0.5828   -0.7207
            5   C8x C    -0.7207    0.7862
            6   C1a C     0.6103    0.8414
            7   C8x C    -1.3690   -0.3448
            8   C3b C     1.2345   -0.3448
            9   C8x C    -1.3690    0.4138
            10  N3a N     1.8828    0.0310
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     8  10 3
            10    7   9 1
///
ENTRY       C02597                      Compound
NAME        Tripsin inhibitor
ENZYME      3.4.21.10 (I)
DBLINKS     PubChem: 5588
///
ENTRY       C02601                      Compound
NAME        [Pyruvate kinase]
FORMULA     C4H6N2O3R2
REACTION    R03993
ENZYME      3.1.3.49
DBLINKS     CAS: 9001-59-6
            PubChem: 5589
ATOM        11
            1   C1c C    27.7646  -22.0083
            2   C5a C    26.5482  -22.7126
            3   N1b N    27.7646  -20.6115
            4   C1b C    28.9695  -22.7126
            5   N1b N    25.3376  -22.0083
            6   O5a O    26.5482  -24.1153
            7   C5a C    26.5482  -19.9130
            8   O1a O    30.1802  -22.0083
            9   R   R    24.1270  -22.7126
            10  O5a O    26.5482  -18.5161
            11  R   R    25.3376  -20.6115
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C02603                      Compound
NAME        alpha-D-Mannoside
FORMULA     C6H11O6R
DBLINKS     PubChem: 5590
            ChEBI: 27535
ATOM        13
            1   C1y C    27.4002  -20.8058
            2   O2x O    28.6108  -20.1104
            3   C1y C    27.4002  -22.2031
            4   C1b C    26.1959  -20.1104
            5   C1y C    29.8340  -20.8058
            6   C1y C    28.6108  -22.9050
            7   O1a O    26.1959  -22.9050
            8   O1a O    25.1271  -21.0119
            9   C1y C    29.8340  -22.2031
            10  O2a O    31.0512  -20.1104
            11  O1a O    28.6171  -24.3087
            12  O1a O    31.0512  -22.9050
            13  R   R    32.2616  -20.8123
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Up
            11    9  12 1 #Up
            12   10  13 1
            13    6   9 1
///
ENTRY       C02604                      Compound
NAME        alpha-L-Arabinose
FORMULA     C5H10O5
MASS        150.0528
DBLINKS     PubChem: 5591
            ChEBI: 28772
            PDB-CCD: ARA
            NIKKAJI: J82.114D
ATOM        10
            1   C1y C    22.1504  -16.8820
            2   C1y C    23.3727  -16.1715
            3   C1y C    20.9472  -16.1715
            4   O1a O    22.1504  -18.2770
            5   C1y C    23.3727  -14.7637
            6   O1a O    24.5823  -16.8692
            7   C1x C    20.9472  -14.7637
            8   O1a O    19.7378  -16.8627
            9   O2x O    22.1504  -14.0661
            10  O1a O    24.5758  -14.0661
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10    7   9 1
///
ENTRY       C02605                      Compound
NAME        beta-L-Rhamnoside
FORMULA     C6H11O5R
DBLINKS     PubChem: 5592
            ChEBI: 27426
ATOM        12
            1   C1y C    24.8937  -17.6984
            2   C1y C    24.8937  -19.1109
            3   O2x O    23.6673  -16.9984
            4   O2a O    26.1009  -16.9921
            5   C1y C    23.6673  -19.8237
            6   O1a O    26.1009  -19.8042
            7   C1y C    22.4601  -17.6984
            8   R   R    27.3144  -17.6919
            9   C1y C    22.4601  -19.1109
            10  O1a O    23.6608  -21.2168
            11  C1a C    21.2466  -16.9984
            12  O1a O    21.2466  -19.7278
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Down
            11    9  12 1 #Up
            12    7   9 1
///
ENTRY       C02607                      Compound
NAME        kappa-Carrageenan
FORMULA     (C12H17O13SR)n
DBLINKS     CAS: 11114-20-8
            PubChem: 5594
            ChEBI: 10583
ATOM        29
            1   C1y C     1.0759    0.8138
            2   C1y C     1.7897    0.4000
            3   C1y C     1.0759    1.6379
            4   O2a O     0.3621    0.4000
            5   C1y C     2.5035    0.8138
            6   O2x O     1.1172   -0.4897
            7   O2x O     1.7897    2.0517
            8   C1x C     0.3621    2.0517
            9   C1y C    -0.3552   -0.0103
            10  C1y C     2.5035    1.6379
            11  O2a O     3.2172    0.4000
            12  C1y C    -0.3552   -0.8379
            13  O2x O    -1.0655    0.4000
            14  O1a O     3.2172    2.0483
            15  R   R     3.2172   -0.4241
            16  C1y C    -1.0655   -1.2483
            17  O1a O     0.3621   -1.2483
            18  C1y C    -1.7828   -0.0103
            19  Z   *     4.4138    2.0517
            20  C1y C    -1.7828   -0.8379
            21  O1a O    -1.0655   -2.0759
            22  C1b C    -2.4966    0.4000
            23  O2a O    -2.4966   -1.2483
            24  Z   *    -2.2069   -2.4862
            25  O1a O    -2.4966    1.2276
            26  S4a S    -3.3241   -1.2448
            27  O1d O    -3.3276   -2.0690
            28  O1d O    -3.3276   -0.4207
            29  O1d O    -4.1483   -1.2414
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 1
            13   10  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   14  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   18  22 1 #Up
            22   20  23 1 #Up
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   26  27 1
            27   26  28 2
            28   26  29 2
            29    6   8 1
            30    7  10 1
            31   18  20 1
BRACKET     1    -1.7000   -2.6724   -1.7000   -1.8517
            1     3.8310    2.4793    3.8310    1.6483
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  20  21  22  23  25  26  27  28  29
  REPEAT    1
///
ENTRY       C02611                      Compound
NAME        (E,E)-Piperoyl-CoA
FORMULA     C33H44N7O19P3S
MASS        967.1626
REACTION    R03994
PATHWAY     map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
ENZYME      2.3.1.145
DBLINKS     PubChem: 5596
            ChEBI: 15464
            NIKKAJI: J2.739.243A
ATOM        63
            1   N4y N    -0.7655    1.8828
            2   C1y C    -1.2931    1.7414
            3   C8y C    -0.3379    1.5448
            4   C8x C    -0.5690    2.3931
            5   O2x O    -1.7379    2.0655
            6   C1y C    -1.4586    1.2310
            7   C8y C     0.1241    1.8414
            8   N5x N    -0.3069    0.9966
            9   N5x N    -0.0207    2.3690
            10  C1y C    -2.1828    1.7517
            11  C1y C    -2.0138    1.2310
            12  O1a O    -1.1345    0.7931
            13  C8y C     0.6138    1.5966
            14  C8x C     0.1828    0.7483
            15  C1b C    -2.6931    1.9103
            16  O2b O    -2.2862    0.8448
            17  N5x N     0.6448    1.0517
            18  N1a N     1.0862    1.8724
            19  O2b O    -3.4276    1.5586
            20  P1b P    -2.8621    0.8483
            21  P1b P    -4.3379    1.1690
            22  O1c O    -3.3966    0.8345
            23  O1c O    -2.8655    0.3034
            24  O1c O    -2.9069    1.4414
            25  O2c O    -4.3414    0.0690
            26  O1c O    -4.3483    1.7035
            27  O1c O    -4.8862    1.1759
            28  P1b P    -4.3414   -1.0517
            29  O2b O    -3.7517   -1.0517
            30  O1c O    -4.3448   -1.6414
            31  O1c O    -4.8793   -1.0517
            32  C1b C    -3.2414   -0.7552
            33  C1d C    -2.7310   -1.0483
            34  C1c C    -2.2207   -0.7517
            35  C1a C    -2.7310   -1.6414
            36  C1a C    -2.7345   -0.4586
            37  C5a C    -1.7414   -1.0241
            38  O1a O    -2.2207   -0.1586
            39  N1b N    -1.2345   -0.7276
            40  O5a O    -1.7448   -1.6172
            41  C1b C    -0.7241   -1.0207
            42  C1b C    -0.2138   -0.7241
            43  C5a C     0.2931   -1.0207
            44  N1b N     0.8069   -0.7207
            45  O5a O     0.2897   -1.6103
            46  C1b C     1.3207   -1.0172
            47  C1b C     1.8276   -0.7172
            48  S2a S     2.3379   -1.0138
            49  C5a C     2.8552   -0.7172
            50  C2b C     3.3724   -1.0138
            51  O5a O     2.8552   -0.1207
            52  C2b C     3.8897   -0.7172
            53  C2b C     4.4034   -1.0172
            54  C2b C     4.9207   -0.7207
            55  C8y C     5.4379   -1.0172
            56  C8x C     5.9517   -0.7172
            57  C8x C     5.4345   -1.6138
            58  C8y C     6.4690   -1.0172
            59  C8x C     5.9517   -1.9103
            60  C8y C     6.4724   -1.6172
            61  O2x O     7.0379   -0.8310
            62  O2x O     7.0414   -1.8000
            63  C1x C     7.3897   -1.3138
BOND        67
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 2
            54   54  55 1
            55   55  56 1
            56   55  57 2
            57   56  58 2
            58   57  59 1
            59   58  60 1
            60   58  61 1
            61   60  62 1
            62   61  63 1
            63    7   9 1
            64   10  11 1
            65   14  17 1
            66   59  60 2
            67   62  63 1
///
ENTRY       C02612                      Compound
NAME        (R)-2-Methylmalate;
            (R)-2-Methylmalic acid;
            (3R)-Citramalate;
            (3R)-Citramalic acid;
            (3R)-alpha-Hydroxypyrotartaric acid;
            D-Citramalate;
            D-Citramalic acid;
            D-alpha-Hydroxypyrotartaric acid;
            (2R)-2-Hydroxy-2-methylbutanedioate
FORMULA     C5H8O5
MASS        148.0372
REACTION    R03896 R03995 R07399
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko00660  C5-Branched dibasic acid metabolism
ENZYME      2.3.1.182       4.2.1.35
DBLINKS     PubChem: 5597
            ChEBI: 15586
            3DMET: B00465
            NIKKAJI: J73.970G
ATOM        10
            1   O6a O    16.8000   -9.7300
            2   C6a C    18.0124  -10.4300
            3   C1b C    19.2249   -9.7300
            4   C1d C    20.4373  -10.4300
            5   C6a C    21.6497   -9.7300
            6   O6a O    22.8622  -10.4300
            7   O6a O    21.6497   -8.3300
            8   O6a O    18.0124  -11.8300
            9   C1a C    21.1373  -11.6424
            10  O1a O    19.7373  -11.6424
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     2   8 2
            8     4   9 1 #Up
            9     4  10 1 #Down
///
ENTRY       C02613                      Compound
NAME        (S)-2-Hydroxy acid;
            (S)-2-Hydroxyalkanoic acid;
            (S)-2-Hydroxycarboxylic acid
FORMULA     C2H3O3R
REACTION    R01341
ENZYME      1.1.3.15
DBLINKS     PubChem: 5598
            ChEBI: 17375
ATOM        6
            1   C6a C    19.0153  -15.1178
            2   C1c C    17.8047  -14.4222
            3   O6a O    19.0153  -16.6617
            4   O6a O    20.2261  -14.4157
            5   O1a O    17.8047  -13.0183
            6   R   R    16.5939  -15.1178
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Down
            5     2   6 1
///
ENTRY       C02614                      Compound
NAME        (S)-2-Methylmalate;
            (S)-2-Methylmalic acid;
            (3S)-Citramalate;
            (3S)-Citramalic acid;
            (3S)-alpha-Hydroxypyrotartaric acid;
            L-Citramalate;
            L-Citramalic acid;
            L-alpha-Hydroxypyrotartaric acid;
            S-Citramalate;
            S-Citramalic acid;
            S-alpha-Hydroxypyrotartaric acid;
            (2S)-2-Hydroxy-2-methylbutanedioate;
            (S)-Citramalic acid;
            (S)-2-Hydroxy-2-methylsuccinic acid
FORMULA     C5H8O5
MASS        148.0372
REACTION    R00325 R03153 R03154 R03693
PATHWAY     ko00640  Propanoate metabolism
            ko00660  C5-Branched dibasic acid metabolism
            ko01100  Metabolic pathways
ENZYME      2.8.3.7         2.8.3.11        4.1.3.22        4.2.1.34
DBLINKS     CAS: 6236-09-5
            PubChem: 5599
            ChEBI: 29003 30936
            KNApSAcK: C00001181
            3DMET: B00466
            NIKKAJI: J73.969C
ATOM        10
            1   O6a O    29.6101  -18.0600
            2   C6a C    30.8225  -18.7600
            3   C1b C    32.0350  -18.0600
            4   C1d C    33.2474  -18.7600
            5   C6a C    34.4598  -18.0600
            6   O6a O    35.6723  -18.7600
            7   O6a O    34.4598  -16.6600
            8   O6a O    30.8225  -20.1600
            9   C1a C    33.9474  -19.9724
            10  O1a O    32.5474  -19.9724
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     2   8 2
            8     4   9 1 #Down
            9     4  10 1 #Up
///
ENTRY       C02615                      Compound
NAME        (S)-Mandelonitrile;
            (S)-Benzaldehyde cyanohydrin
FORMULA     C8H7NO
MASS        133.0528
DBLINKS     PubChem: 5600
            ChEBI: 36941
            PDB-CCD: MNN
            NIKKAJI: J74.251A
ATOM        10
            1   C8y C    17.9095  -14.7826
            2   C1c C    17.9033  -13.4155
            3   C8x C    16.7189  -15.4693
            4   C8x C    19.1065  -15.4693
            5   C3b C    19.0875  -12.7226
            6   O1a O    16.5614  -12.5463
            7   C8x C    16.7189  -16.8552
            8   C8x C    19.1065  -16.8552
            9   N3a N    20.2718  -12.0359
            10  C8x C    17.9095  -17.5544
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 2
            8     5   9 3
            9     7  10 2
            10    8  10 1
///
ENTRY       C02616                      Compound
NAME        1,3-alpha-D-Glucan;
            [alpha-D-Glucosyl-(1,3)]n;
            [alpha-D-Glucosyl-(1,3)]n+1
FORMULA     (C6H10O5)n
REMARK      Same as: G10492
REACTION    R03996
ENZYME      2.4.1.183
DBLINKS     PubChem: 5601
ATOM        13
            1   C1y C    27.7397  -23.6362
            2   C1y C    26.6309  -22.9961
            3   C1y C    28.8722  -22.9961
            4   O1a O    27.7338  -24.8874
            5   C1y C    26.6309  -21.7334
            6   O1a O    25.5521  -23.6708
            7   C1x C    28.8722  -21.7334
            8   O1a O    29.9868  -23.6189
            9   Z   *    25.7250  -25.5043
            10  O2x O    27.7397  -21.1107
            11  C1b C    25.5044  -21.1107
            12  Z   *    32.1687  -20.8892
            13  O1a O    25.5044  -19.8710
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Down
            12   11  13 1
            13    7  10 1
BRACKET     1    26.6000  -25.8300   26.6000  -24.4300
            1    30.5900  -20.4400   30.5900  -21.8400
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8  10  11  13
  REPEAT    1
///
ENTRY       C02617                      Compound
NAME        1,4-Naphthoquinone;
            1,4-Naphthalenedione
FORMULA     C10H6O2
MASS        158.0368
REACTION    R07019
PATHWAY     ko00980  Metabolism of xenobiotics by cytochrome P450
DBLINKS     CAS: 130-15-4
            PubChem: 5602
            ChEBI: 27418
            NIKKAJI: J5.430E
ATOM        12
            1   C8y C    18.4163  -15.4642
            2   C8y C    18.4163  -14.0695
            3   C5x C    19.6389  -16.1709
            4   C8x C    17.1998  -16.1774
            5   C5x C    19.6261  -13.3563
            6   C8x C    17.1998  -13.3753
            7   C2x C    20.8298  -15.5214
            8   O5x O    19.6389  -17.5529
            9   C8x C    16.0028  -15.4642
            10  C2x C    20.8551  -14.0568
            11  O5x O    19.6198  -12.0381
            12  C8x C    16.0028  -14.0695
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  10 2
            13    9  12 1
///
ENTRY       C02621                      Compound
NAME        13-Hydroxylupanine;
            13-Hydroxylupinine;
            (+)-13alpha-Hydroxylupanine
FORMULA     C15H24N2O2
MASS        264.1838
REMARK
REACTION    R04205 R09050
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
ENZYME      2.3.1.93
DBLINKS     CAS: 15358-48-2
            PubChem: 5604
            ChEBI: 18328
            KNApSAcK: C00002221
            NIKKAJI: J10.354C
ATOM        19
            1   C1y C    10.9004   -6.9674
            2   C1y C    11.6216   -6.5471
            3   C1x C    10.9219   -6.1379
            4   C1x C    10.2008   -7.3870
            5   N1y N    11.6216   -5.7177
            6   C1x C    12.3461   -6.9639
            7   C1y C    10.1897   -5.7177
            8   N1y N     9.4762   -6.9708
            9   C1x C    10.9004   -5.3043
            10  C1x C    12.3427   -5.2940
            11  C1y C    13.0707   -6.5505
            12  C1y C     9.4762   -6.1414
            13  C5x C     8.7551   -7.3870
            14  C1x C    13.0672   -5.7142
            15  C1x C     8.7551   -5.7315
            16  C1x C     8.0443   -6.9708
            17  O5x O     8.7516   -8.2095
            18  C1x C     8.0443   -6.1414
            19  O1a O    13.7921   -6.9696
BOND        22
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18    7   9 1
            19    8  12 1
            20   11  14 1
            21   16  18 1
            22   11  19 1 #Down
///
ENTRY       C02623                      Compound
NAME        2,2-Dialkylglycine
FORMULA     C2H3NO2R2
REACTION    R03854
ENZYME      4.1.1.64
DBLINKS     PubChem: 5605
            ChEBI: 16228
ATOM        7
            1   C1d C    -0.1897   -0.1483
            2   C6a C     0.5241    0.2655
            3   N1a N    -0.1897   -0.9724
            4   R   R    -0.9069    0.2655
            5   R   R    -0.9966   -0.3552
            6   O6a O     1.2379   -0.1483
            7   O6a O     0.5241    1.0897
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
///
ENTRY       C02625                      Compound
NAME        2,4-Dichlorophenol
FORMULA     C6H4Cl2O
MASS        161.9639
REMARK
REACTION    R03997 R05419
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
ENZYME      1.14.11.-       1.14.13.20
DBLINKS     CAS: 120-83-2
            PubChem: 5607
            ChEBI: 16738
            NIKKAJI: J2.005B
ATOM        9
            1   C8y C    25.5176  -16.1092
            2   C8y C    24.2946  -15.4114
            3   C8x C    25.5176  -17.5181
            4   X   Cl   26.7214  -15.4114
            5   C8x C    23.0908  -16.1092
            6   O1a O    24.2946  -14.0219
            7   C8y C    24.2946  -18.2287
            8   C8x C    23.0908  -17.5181
            9   X   Cl   24.2946  -19.6182
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7   8 2
///
ENTRY       C02627                      Compound
NAME        2-Deoxystreptamine
FORMULA     C6H14N2O3
MASS        162.1004
REACTION    R08891 R08894
PATHWAY     ko00524  Butirosin and neomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.-         2.6.1.-
DBLINKS     CAS: 2037-48-1
            PubChem: 5608
            ChEBI: 28295
            PDB-CCD: CYY
            NIKKAJI: J82.032F
ATOM        11
            1   C1y C    35.5380  -15.6603
            2   C1y C    35.5380  -17.0584
            3   C1y C    36.7487  -17.7574
            4   C1x C    37.9596  -17.0584
            5   C1y C    37.9596  -15.6603
            6   C1y C    36.7487  -14.9613
            7   O1a O    36.7487  -13.5634
            8   N1a N    39.1890  -14.9503
            9   O1a O    34.3273  -17.7574
            10  O1a O    34.3273  -14.9613
            11  N1a N    36.7487  -19.1553
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Down
            8     5   8 1 #Up
            9     2   9 1 #Down
            10    1  10 1 #Up
            11    3  11 1 #Up
///
ENTRY       C02628                      Compound
NAME        2-Deoxystreptidine
FORMULA     C8H18N6O3
MASS        246.144
DBLINKS     PubChem: 5609
            ChEBI: 28248
            NIKKAJI: J1.483.155J
ATOM        17
            1   C1y C    18.8939  -16.4430
            2   C1x C    18.8939  -15.0989
            3   C1y C    20.0708  -17.1119
            4   N1b N    17.5661  -17.0747
            5   C1y C    20.0708  -14.4176
            6   C1y C    21.2351  -16.4430
            7   O1a O    20.0708  -18.3922
            8   C2c C    15.7964  -16.2820
            9   C1y C    21.2351  -15.0928
            10  N1b N    20.0708  -13.0037
            11  O1a O    22.3871  -17.1819
            12  N1a N    15.7964  -14.9317
            13  N2a N    14.6959  -17.0909
            14  O1a O    22.3171  -14.4176
            15  C2c C    21.2351  -12.3285
            16  N1a N    22.3995  -13.0037
            17  N2a N    21.2351  -10.9783
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17    6   9 1
///
ENTRY       C02630                      Compound
NAME        2-Hydroxyglutarate
FORMULA     C5H8O5
MASS        148.0372
REACTION    R00932 R03534 R04000 R08198
PATHWAY     ko00650  Butanoate metabolism
            ko00660  C5-Branched dibasic acid metabolism
ENZYME      1.1.1.95        1.1.99.2        2.3.3.11        2.8.3.12
DBLINKS     CAS: 2889-31-8
            PubChem: 5610
            ChEBI: 17084
            3DMET: B00467
            NIKKAJI: J527.822H
ATOM        10
            1   C1c C    19.6436  -14.4210
            2   C1b C    18.4278  -15.1223
            3   C6a C    20.8530  -15.1223
            4   O1a O    19.6436  -13.0887
            5   C1b C    17.2184  -14.4210
            6   O6a O    20.8465  -16.5183
            7   O6a O    22.0625  -14.4147
            8   C6a C    16.0026  -15.1223
            9   O6a O    14.7931  -14.4147
            10  O6a O    16.0089  -16.5183
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C02631                      Compound
NAME        2-Isopropylmaleate;
            beta-Isopropylmaleate
FORMULA     C7H10O4
MASS        158.0579
REACTION    R03968 R04001
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.2.1.33
DBLINKS     PubChem: 5611
            ChEBI: 17275
            3DMET: B00468
            NIKKAJI: J867.346B
ATOM        11
            1   C2c C    17.8322  -14.7411
            2   C2b C    19.0425  -15.4427
            3   C1c C    16.6156  -15.4427
            4   C6a C    17.8322  -13.3441
            5   C6a C    20.2528  -14.7411
            6   C1a C    15.4053  -14.7411
            7   C1a C    16.6156  -16.9862
            8   O6a O    19.0425  -12.6489
            9   O6a O    16.6156  -12.6489
            10  O6a O    21.4694  -15.4427
            11  O6a O    20.2528  -13.4841
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
///
ENTRY       C02632                      Compound
NAME        2-Methylpropanoate;
            2-Methylpropanoic acid;
            Isobutyric acid;
            Isobutanoate;
            Dimethylacetic acid;
            Isobutyrate
FORMULA     C4H8O2
MASS        88.0524
REACTION    R04002 R05364
PATHWAY     ko00621  Biphenyl degradation
ENZYME      2.7.2.14        3.7.1.-
DBLINKS     CAS: 79-31-2
            PubChem: 5612
            ChEBI: 16135
            KNApSAcK: C00029462
            3DMET: B00469
            NIKKAJI: J3.840G
ATOM        6
            1   C1c C    28.2354  -16.5926
            2   C6a C    29.4446  -17.2874
            3   C1a C    27.0194  -17.2874
            4   C1a C    28.2354  -15.1903
            5   O6a O    29.4446  -18.6897
            6   O6a O    30.6606  -16.5926
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
///
ENTRY       C02633                      Compound
NAME        20-Hydroxyecdysone;
            Crustecdysone;
            Ecdysterone
FORMULA     C27H44O7
MASS        480.3087
REMARK
COMMENT     Source: Jasus lalandii [TAX:99572], Pachygrapsus crassipes
            [TAX:307936]
REACTION    R02374 R08143
PATHWAY     ko00981  Insect hormone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.99.22      1.-.-.-
DBLINKS     CAS: 5289-74-7
            PubChem: 5613
            ChEBI: 16587
            KNApSAcK: C00003654
            3DMET: B04858
            NIKKAJI: J13.425B
ATOM        34
            1   C1z C    18.4221  -15.4840
            2   C2y C    17.2171  -16.1896
            3   C1z C    18.4283  -14.0918
            4   C1x C    20.8385  -15.4653
            5   O1a O    18.4221  -16.7689
            6   C1y C    16.0183  -15.4965
            7   C2x C    17.1983  -17.5007
            8   C1y C    19.6335  -13.3986
            9   C1x C    17.2108  -13.4050
            10  C1a C    18.3847  -12.7743
            11  C1x C    20.8385  -14.1043
            12  C1z C    14.8319  -16.1958
            13  C1x C    16.0058  -14.1104
            14  C5x C    16.0308  -18.2563
            15  C1d C    19.6396  -12.0437
            16  C1y C    14.8319  -17.5695
            17  C1x C    13.6394  -15.5153
            18  C1a C    14.8284  -14.7710
            19  O5x O    16.0058  -19.5362
            20  C1c C    20.8196  -11.3633
            21  C1a C    18.3958  -11.4969
            22  O1a O    19.6396  -10.5426
            23  C1x C    13.6394  -18.2624
            24  C1y C    12.4594  -16.1958
            25  C1b C    21.9935  -12.0501
            26  O1a O    20.7560  -10.0784
            27  C1y C    12.4594  -17.5695
            28  O1a O    11.2856  -15.5153
            29  C1b C    23.1735  -11.3758
            30  O1a O    11.2856  -18.2438
            31  C1d C    24.3412  -12.0562
            32  C1a C    25.5212  -11.3819
            33  C1a C    24.3412  -13.4875
            34  O1a O    25.5787  -12.6668
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   12  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   14  19 2
            19   15  20 1
            20   15  21 1
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   24  28 1 #Up
            28   25  29 1
            29   27  30 1 #Up
            30   29  31 1
            31   31  32 1
            32   31  33 1
            33   31  34 1
            34    8  11 1
            35    9  13 1
            36   14  16 1
            37   24  27 1
///
ENTRY       C02634                      Compound
NAME        3-Chloro-D-alanine
FORMULA     C3H6ClNO2
MASS        123.0087
REACTION    R01031
ENZYME      4.5.1.2
DBLINKS     PubChem: 5614
            ChEBI: 17092
            PDB-CCD: C2N
            3DMET: B00470
            NIKKAJI: J40.080G
ATOM        7
            1   O6a O    29.6800  -17.5000
            2   C6a C    30.8700  -16.8000
            3   C1c C    32.1300  -17.5000
            4   C1b C    33.3200  -16.8000
            5   X   Cl   34.5100  -17.5000
            6   O6a O    30.8700  -15.4000
            7   N1a N    32.1300  -18.9000
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     3   7 1 #Up
///
ENTRY       C02635                      Compound
NAME        3-Chloro-L-alanine
FORMULA     C3H6ClNO2
MASS        123.0087
REACTION    R01032 R04003
ENZYME      4.5.1.5
DBLINKS     PubChem: 5615
            ChEBI: 17403
            NIKKAJI: J51.818B
ATOM        7
            1   O6a O    12.3900  -14.4200
            2   C6a C    13.6024  -13.7200
            3   C1c C    14.8149  -14.4200
            4   C1b C    16.0273  -13.7200
            5   X   Cl   17.2397  -14.4200
            6   O6a O    13.6024  -12.3202
            7   N1a N    14.8149  -15.8198
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     3   7 1 #Down
///
ENTRY       C02636                      Compound
NAME        3-Dehydrocarnitine;
            3-Carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium
FORMULA     C7H14NO3
MASS        160.0974
REACTION    R01921 R02395
ENZYME      1.1.1.108       1.1.1.254
DBLINKS     CAS: 10457-99-5
            PubChem: 5616
            ChEBI: 16758
            3DMET: B00471
            NIKKAJI: J794.316D
ATOM        11
            1   N1d N     6.6530  -12.1998 #+
            2   C1b C     5.9392  -12.6136
            3   C1a C     7.3668  -12.6136
            4   C1a C     6.6530  -11.3757
            5   C1a C     6.8668  -12.9963
            6   C5a C     5.2220  -12.1998
            7   C1b C     4.5082  -12.6136
            8   C6a C     3.7944  -12.1998
            9   O6a O     3.7944  -11.3757
            10  O6a O     3.0806  -12.6136
            11  O5a O     5.2167  -11.3708
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1
            10    6  11 2
///
ENTRY       C02637                      Compound
NAME        3-Dehydroshikimate
FORMULA     C7H8O5
MASS        172.0372
COMMENT     formerly called "5-Dehydroshikimate" on old nomenclature system of
            numbering
REACTION    R01627 R02413 R02415 R03084 R06847
PATHWAY     ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.25        1.1.1.282       1.1.99.25       4.2.1.10
            4.2.1.-
DBLINKS     PubChem: 5617
            ChEBI: 30918
            KNApSAcK: C00019663
            3DMET: B01592
            NIKKAJI: J412.314J
ATOM        12
            1   C2y C    18.4100  -13.7127
            2   C1x C    19.6275  -14.4112
            3   C2x C    17.1990  -14.4112
            4   C6a C    18.4037  -12.3223
            5   C1y C    19.6275  -15.8208
            6   C5x C    17.1990  -15.8208
            7   O6a O    19.6082  -11.6238
            8   O6a O    17.1925  -11.6301
            9   C1y C    18.4100  -16.5322
            10  O1a O    20.8385  -16.5128
            11  O5x O    15.9878  -16.5128
            12  O1a O    18.4037  -17.9290
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 2
            11    9  12 1 #Down
            12    6   9 1
///
ENTRY       C02638                      Compound
NAME        3-Fluoro-D-alanine
FORMULA     C3H6FNO2
MASS        107.0383
ENZYME      5.1.1.1 (I)
DBLINKS     PubChem: 5618
            NIKKAJI: J89.017K
ATOM        7
            1   C1c C    17.7977  -15.0952
            2   C6a C    19.1115  -14.6426
            3   C1b C    16.6474  -14.3157
            4   N1a N    17.7851  -16.6478
            5   O6a O    20.2240  -15.4409
            6   O6a O    19.1115  -13.2784
            7   X   F    16.6528  -12.9831
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C02639                      Compound
NAME        3-Methoxytropolone
FORMULA     C8H8O3
MASS        152.0473
ENZYME      1.13.11.31 (I)
DBLINKS     PubChem: 5619
            NIKKAJI: J22.944J
ATOM        11
            1   C2y C    18.7558  -15.3472
            2   C2y C    18.1739  -14.1461
            3   C2x C    18.1739  -16.5669
            4   O2a O    20.1055  -15.3472
            5   C5x C    16.8675  -13.8488
            6   O1a O    19.0097  -13.0934
            7   C2x C    16.8675  -16.8703
            8   C1a C    20.8324  -16.6031
            9   C2x C    15.8086  -14.6785
            10  O5x O    16.5703  -12.5302
            11  C2x C    15.8210  -16.0282
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    9  11 2
///
ENTRY       C02640                      Compound
NAME        3-Methylbutanamine;
            Isoamylamine;
            Isopentylamine
FORMULA     C5H13N
MASS        87.1048
DBLINKS     CAS: 107-85-7
            PubChem: 5620
            NIKKAJI: J95.661I
ATOM        6
            1   C1b C    18.4694  -13.6946
            2   C1c C    17.2600  -14.3959
            3   C1b C    19.6852  -14.3959
            4   C1a C    16.0505  -13.6946
            5   C1a C    17.2600  -15.7982
            6   N1a N    20.8947  -13.6946
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
///
ENTRY       C02642                      Compound
NAME        3-Ureidopropionate;
            3-Ureidopropanoate;
            beta-Ureidopropionic acid;
            N-Carbamoyl-beta-alanine
FORMULA     C4H8N2O3
MASS        132.0535
REACTION    R00905 R02269
PATHWAY     ko00240  Pyrimidine metabolism
            ko00410  beta-Alanine metabolism
            ko00770  Pantothenate and CoA biosynthesis
            ko01100  Metabolic pathways
ENZYME      3.5.1.6         3.5.2.2
DBLINKS     CAS: 462-88-4
            PubChem: 5621
            ChEBI: 18261
            PDB-CCD: URP
            3DMET: B00472
            NIKKAJI: J39.569B
ATOM        9
            1   C6a C    21.1363  -14.3615
            2   C1b C    20.0304  -13.7238
            3   O6a O    21.1305  -15.8413
            4   O6a O    22.2364  -13.7178
            5   C1b C    18.9303  -14.3615
            6   N1b N    17.4558  -13.7003
            7   C5a C    15.7062  -14.5488
            8   N1a N    14.6062  -13.9109
            9   O5a O    15.7121  -15.8244
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C02645                      Compound
NAME        4,5-Leukotriene A4
FORMULA     C20H30O3
MASS        318.2195
DBLINKS     PubChem: 5622
            ChEBI: 28367
            NIKKAJI: J2.739.316K
ATOM        23
            1   C1y C    19.6173  -14.0147
            2   C1y C    20.8273  -14.7161
            3   O2x O    21.0525  -13.1200
            4   C1b C    18.4011  -14.7161
            5   C1b C    22.0370  -14.0147
            6   C2b C    17.1911  -14.0147
            7   C1b C    23.2535  -14.7161
            8   C2b C    15.9812  -14.7161
            9   C6a C    24.4633  -14.0147
            10  C2b C    14.7649  -14.0147
            11  O6a O    25.6732  -14.7161
            12  O6a O    24.4569  -12.6816
            13  C2b C    13.5550  -14.7161
            14  C2b C    12.3387  -14.0147
            15  C2b C    11.1287  -14.7161
            16  C1b C    11.1287  -16.1127
            17  C2b C    11.6437  -16.9557
            18  C2b C    13.2138  -16.9557
            19  C1b C    13.9475  -16.0677
            20  C1b C    15.1445  -16.7691
            21  C1b C    16.3481  -16.0612
            22  C1b C    17.5644  -16.7498
            23  C1a C    18.7743  -16.0419
BOND        23
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    2   3 1 #Up
///
ENTRY       C02646                      Compound
NAME        4-Coumaryl alcohol;
            4-Hydroxycinnamyl alcohol;
            p-Coumaryl alcohol
FORMULA     C9H10O2
MASS        150.0681
REMARK
REACTION    R04005 R04006 R04007 R06580 R07437
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.195       1.11.1.7        2.4.1.111       3.2.1.126
DBLINKS     CAS: 3690-05-9
            PubChem: 5623
            ChEBI: 28386
            KNApSAcK: C00000613
            3DMET: B00473
            NIKKAJI: J117.130E
ATOM        11
            1   C8y C    34.6485  -17.9213
            2   C8x C    34.6485  -19.3260
            3   C8x C    35.8650  -20.0283
            4   C8y C    37.0815  -19.3260
            5   C8x C    37.0815  -17.9213
            6   C8x C    35.8650  -17.2190
            7   O1a O    38.3167  -20.0393
            8   C2b C    33.4321  -17.2190
            9   C2b C    32.2326  -17.9117
            10  C1b C    31.0413  -17.2239
            11  O1a O    31.0413  -15.8239
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
///
ENTRY       C02647                      Compound
NAME        4-Guanidinobutanal
FORMULA     C5H11N3O
MASS        129.0902
REACTION    R03177 R03178
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.54        4.1.1.75
DBLINKS     PubChem: 5624
            ChEBI: 16671
            PDB-CCD: ALG
            3DMET: B00474
            NIKKAJI: J1.191.009B
ATOM        9
            1   N1a N     5.9500   -9.6600
            2   C2c C     7.1624   -8.9600
            3   N1b N     8.3749   -9.6600
            4   C1b C     9.5873   -8.9600
            5   C1b C    10.7997   -9.6600
            6   C1b C    12.0122   -8.9600
            7   C4a C    13.2246   -9.6600
            8   N2a N     7.1624   -7.5602
            9   O4a O    13.2246  -11.0600
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     7   9 2
///
ENTRY       C02648                      Compound
NAME        4-Hydroxy-2-butynal;
            4-Hydroxybut-2-ynal
FORMULA     C4H4O2
MASS        84.0211
REACTION    R03963
ENZYME      1.1.1.165
DBLINKS     PubChem: 5625
            ChEBI: 16711
            3DMET: B00475
            NIKKAJI: J2.739.319E
ATOM        6
            1   C3b C    -0.3586    0.0690
            2   C3b C     0.3586   -0.3448
            3   C1b C    -1.0724    0.4828
            4   C4a C     1.0724    0.0690
            5   O1a O    -1.7862    0.0690
            6   O4a O     1.7862   -0.3448
BOND        5
            1     1   2 3
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
///
ENTRY       C02652                      Compound
NAME        5-Dehydroshikimate
FORMULA     C7H8O5
MASS        172.0372
COMMENT     3-Dehydroshikimate [CPD:C02637] was formerly called
            "5-Dehydroshikimate" on old nomenclature system of numbering
ENZYME      1.1.1.25
DBLINKS     PubChem: 5626
            NIKKAJI: J1.159.727K
ATOM        12
            1   C2y C    18.4100  -13.7127
            2   C1x C    19.6275  -14.4112
            3   C2x C    17.1990  -14.4112
            4   C6a C    18.4037  -12.3223
            5   C5x C    19.6275  -15.8208
            6   C1y C    17.1990  -15.8208
            7   O6a O    19.6082  -11.6238
            8   O6a O    17.1925  -11.6301
            9   C1y C    18.4100  -16.5322
            10  O5x O    20.8385  -16.5128
            11  O1a O    16.1278  -16.4428
            12  O1a O    18.4037  -17.9290
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1 #Down
            11    9  12 1 #Down
            12    6   9 1
///
ENTRY       C02654                      Compound
NAME        5-Substituted dCMP
FORMULA     C9H13N3O7PR
DBLINKS     PubChem: 5627
ATOM        21
            1   C1y C    20.3921  -16.7318
            2   N4y N    21.2697  -14.6158
            3   O2x O    19.2906  -15.9476
            4   C1x C    19.9752  -18.0265
            5   C8y C    20.0996  -13.9250
            6   C8x C    22.4584  -13.9250
            7   C1y C    18.2014  -16.7318
            8   C1y C    18.6121  -18.0265
            9   N5x N    20.0996  -12.5557
            10  O5x O    18.9233  -14.5972
            11  C8y C    22.4584  -12.5557
            12  C1b C    16.9130  -16.3086
            13  O1a O    17.8093  -19.1219
            14  C8y C    21.2697  -11.8774
            15  R   R    23.6285  -11.8774
            16  O2b O    15.9048  -17.2112
            17  N1a N    21.2697  -10.5268
            18  P1b P    14.5481  -17.2112
            19  O1c O    13.1975  -17.2112
            20  O1c O    14.5542  -15.8543
            21  O1c O    14.5481  -18.5616
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 2
            14   11  15 1
            15   12  16 1
            16   14  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    7   8 1
            22   11  14 1
///
ENTRY       C02655                      Compound
NAME        6-Acetyl-D-glucose
FORMULA     C8H14O7
MASS        222.074
REACTION    R00327
ENZYME      3.1.1.33
DBLINKS     PubChem: 5628
            ChEBI: 17901
            NIKKAJI: J81.358C
ATOM        15
            1   C1y C    18.9321  -13.9938
            2   C1y C    18.9321  -15.3901
            3   O2x O    20.1484  -13.2923
            4   C1b C    17.7353  -13.2923
            5   C1y C    20.1484  -16.0979
            6   O1a O    17.7353  -16.0979
            7   C1y C    21.3710  -13.9938
            8   O7a O    16.6606  -14.1996
            9   C1y C    21.3710  -15.3901
            10  O1a O    20.1484  -17.4943
            11  O1a O    22.5808  -13.2923
            12  C7a C    15.4508  -13.4918
            13  O1a O    22.5808  -16.0979
            14  C1a C    14.3110  -14.1168
            15  O6a O    15.4574  -12.1654
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   12  14 1
            14   12  15 2
            15    7   9 1
///
ENTRY       C02656                      Compound
NAME        6-Carboxyhexanoate;
            Pimelate;
            Pimelic acid;
            Heptanedioic acid
FORMULA     C7H12O4
MASS        160.0736
REMARK
REACTION    R03209
PATHWAY     ko00780  Biotin metabolism
            ko01100  Metabolic pathways
ENZYME      6.2.1.14
DBLINKS     CAS: 111-16-0
            PubChem: 5629
            ChEBI: 30531
            KNApSAcK: C00001199
            PDB-CCD: PML
            3DMET: B00476
            NIKKAJI: J5.105E
ATOM        11
            1   C6a C    22.0480  -15.1256
            2   C1b C    20.8374  -15.8275
            3   O6a O    22.0414  -13.7283
            4   O6a O    23.2585  -15.8275
            5   C1b C    19.6205  -15.1256
            6   C1b C    18.4100  -15.8275
            7   C1b C    17.1995  -15.1256
            8   C1b C    15.9826  -15.8275
            9   C6a C    14.7720  -15.1256
            10  O6a O    13.5615  -15.8275
            11  O6a O    14.7720  -13.7283
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       C02657                      Compound
NAME        6-Methylsalicylate;
            6-Methylsalicylic acid;
            2-Hydroxy-6-methylbenzoic acid;
            6-Methyl-2-hydroxybenzenecarboxylate
FORMULA     C8H8O3
MASS        152.0473
REMARK
COMMENT     Source: Penicillium patulum [TAX:5078]
REACTION    R03567 R07253
ENZYME      2.3.1.165       4.1.1.52
DBLINKS     CAS: 567-61-3
            PubChem: 5630
            ChEBI: 17637 36658
            LIPIDMAPS: LMPK13010002
            KNApSAcK: C00000486
            3DMET: B00477
            NIKKAJI: J6.524B
ATOM        11
            1   C8y C    18.4100  -14.4437
            2   C8y C    17.1986  -15.1359
            3   C8y C    19.6279  -15.1359
            4   C6a C    18.4037  -13.0462
            5   C8x C    17.1986  -16.5460
            6   C1a C    15.9935  -14.4437
            7   C8x C    19.6279  -16.5460
            8   O1a O    20.8330  -14.4372
            9   O6a O    19.6086  -12.3477
            10  O6a O    17.1921  -12.3540
            11  C8x C    18.4100  -17.2575
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    7  11 1
///
ENTRY       C02658                      Compound
NAME        Aldoxime;
            Aliphatic aldoxime
FORMULA     CH2NOR
COMMENT     generic compound in reaction hierarchy
REACTION    R02827 R04009 R08684 R08685
PATHWAY     ko00460  Cyanoamino acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.13.-       1.14.-.-        4.99.1.5
DBLINKS     PubChem: 5631
            ChEBI: 28465
            3DMET: B00478
ATOM        4
            1   C2b C    26.4330  -21.1190
            2   N2b N    27.6361  -21.8055
            3   R   R    25.3678  -21.7367
            4   O1b O    28.9716  -20.9547
BOND        3
            1     1   2 2
            2     1   3 1
            3     2   4 1
///
ENTRY       C02659                      Compound
NAME        Acetone cyanohydrin;
            alpha-Hydroxyisobutyronitrile;
            2-Hydroxy-2-methylpropanenitrile;
            2-Methyllactonitrile;
            Acetone cyanhydrin;
            2-Hydroxyisobutyronitrile
FORMULA     C4H7NO
MASS        85.0528
REACTION    R01553 R03625
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      2.4.1.63        4.1.2.37
DBLINKS     CAS: 75-86-5
            PubChem: 5632
            ChEBI: 15348
            PDB-CCD: CNH
            3DMET: B00479
            NIKKAJI: J1.468K
ATOM        6
            1   C1d C    -0.1552   -0.0724
            2   C3b C    -0.1552    0.7517
            3   C1a C    -0.8690   -0.4862
            4   C1a C     0.0586   -0.8690
            5   O1a O     0.5586   -0.4862
            6   N3a N     0.5586    1.1655
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 3
///
ENTRY       C02660                      Compound
NAME        Benzyl thiocyanate
FORMULA     C8H7NS
MASS        149.0299
REACTION    R04010
ENZYME      5.99.1.1
DBLINKS     CAS: 3012-37-1
            PubChem: 5633
            ChEBI: 16017
            3DMET: B00480
            NIKKAJI: J7.663E
ATOM        10
            1   C8y C    17.2362  -14.4191
            2   C8x C    17.2362  -15.8278
            3   C8x C    16.0133  -13.7213
            4   C1b C    18.4399  -13.7213
            5   C8x C    16.0133  -16.5384
            6   C8x C    14.8095  -14.4191
            7   S2a S    19.6436  -14.4128
            8   C8x C    14.8095  -15.8278
            9   C3b C    20.8537  -13.7085
            10  N3a N    22.0574  -13.0105
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     9  10 3
            10    6   8 1
///
ENTRY       C02661                      Compound
NAME        Bromochloromethane;
            Methylene chlorobromide
FORMULA     CH2BrCl
MASS        127.9028
REACTION    R03523
ENZYME      3.8.1.1
DBLINKS     CAS: 74-97-5
            PubChem: 5634
            ChEBI: 17194
            3DMET: B00481
            NIKKAJI: J2.384A
ATOM        3
            1   C1b C    18.5211  -14.4008
            2   X   Cl   19.6924  -15.0230
            3   X   Br   17.2218  -15.0962
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C02664                      Compound
NAME        Cobra venom factor;
            Cobra toxin
DBLINKS     PubChem: 5635
///
ENTRY       C02665                      Compound
NAME        Collagen alpha1(I)
DBLINKS     PubChem: 5636
///
ENTRY       C02666                      Compound
NAME        Coniferyl aldehyde;
            Coniferaldehyde;
            4-Hydroxy-3-methoxycinnamaldehyde;
            Ferulaldehyde
FORMULA     C10H10O3
MASS        178.063
REMARK
REACTION    R02193 R02593 R05700 R05701 R06572 R06574
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.194       1.1.1.195       1.2.1.44        1.2.1.68
            1.14.13.-       2.1.1.68
DBLINKS     CAS: 458-36-6
            PubChem: 5637
            ChEBI: 16547
            KNApSAcK: C00002728
            3DMET: B00482
            NIKKAJI: J196.170E
ATOM        13
            1   C8y C    34.6088  -18.6544
            2   C8x C    34.6088  -20.0566
            3   C8x C    35.8232  -20.7578
            4   C8y C    37.0376  -20.0566
            5   C8y C    37.0376  -18.6544
            6   C8x C    35.8232  -17.9532
            7   O1a O    38.2707  -20.7688
            8   O2a O    38.2707  -17.9422
            9   C1a C    38.2707  -16.5399
            10  C2b C    33.3944  -17.9532
            11  C2b C    32.1970  -18.6448
            12  C4a C    31.0077  -17.9581
            13  O4a O    31.0077  -16.5581
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   8 1
            9     8   9 1
            10    1  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
///
ENTRY       C02667                      Compound
NAME        Coproporphyrinogen
DBLINKS     PubChem: 5638
            ChEBI: 15438
///
ENTRY       C02669                      Compound
NAME        D-Galactono-1,5-lactone
FORMULA     C6H10O6
MASS        178.0477
REACTION    R01096 R08544
ENZYME      1.1.1.48        1.1.1.120       1.1.1.121
DBLINKS     CAS: 15892-28-1
            PubChem: 5640
            ChEBI: 15945
            NIKKAJI: J426.673K
ATOM        12
            1   C1y C    21.4096  -13.7466
            2   C1y C    21.4096  -15.0426
            3   O7x O    22.5375  -13.1012
            4   C1b C    19.9779  -12.8084
            5   C1y C    22.5375  -15.6934
            6   O1a O    19.9779  -15.8235
            7   C7x C    23.6601  -13.7466
            8   O1a O    18.4053  -13.6598
            9   C1y C    23.6601  -15.0426
            10  O1a O    22.5267  -16.9894
            11  O6a O    24.7718  -13.0904
            12  O1a O    24.5711  -15.9645
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C02670                      Compound
NAME        D-Glucuronolactone;
            Glucurone;
            D-Glucurono-3,6-lactone;
            D-Glucurone
FORMULA     C6H8O6
MASS        176.0321
REMARK      Same as: D01800
REACTION    R01483 R02957 R03183
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.20        1.2.1.3         3.1.1.19
DBLINKS     CAS: 32449-92-6
            PubChem: 5641
            ChEBI: 18268
            3DMET: B04859
            NIKKAJI: J3.805I
ATOM        12
            1   C1y C    18.5500  -15.6100
            2   C1y C    19.9500  -15.6100
            3   C1y C    20.3826  -14.2785
            4   O7x O    19.2500  -13.4556
            5   C7x C    18.1174  -14.2785
            6   O1a O    17.7271  -16.7426
            7   O1a O    20.7729  -16.7426
            8   O6a O    16.7978  -13.8497
            9   C1c C    21.5950  -13.5785
            10  C4a C    22.8075  -14.2785
            11  O4a O    24.0286  -13.5734
            12  O1a O    21.5951  -12.1804
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Down
            7     2   7 1 #Down
            8     5   8 2
            9     3   9 1
            10    9  10 1
            11   10  11 2
            12    9  12 1 #Up
///
ENTRY       C02671                      Compound
NAME        D-Glutamyl-peptide;
            gamma-D-Glutamyl-peptide
FORMULA     C5H9N2O3R
REACTION    R01578 R02959 R04011 R04012
PATHWAY     ko00471  D-Glutamine and D-glutamate metabolism
ENZYME      2.3.2.1
DBLINKS     PubChem: 5642
ATOM        11
            1   C1c C    26.5743  -22.0794
            2   N1a N    25.3634  -22.7814
            3   C1b C    27.7851  -22.7814
            4   C6a C    26.5743  -20.6814
            5   C1b C    28.9960  -22.0794
            6   C5a C    30.2129  -22.7814
            7   N1b N    31.4238  -22.0794
            8   O5a O    30.2129  -24.1796
            9   O6a O    27.7867  -19.9814
            10  O6a O    25.3619  -19.9814
            11  R   R    32.6362  -22.7794
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     4   9 2
            9     4  10 1
            10    7  11 1
///
ENTRY       C02672                      Compound
NAME        D-Hexose phosphate
REACTION    R03841
ENZYME      2.7.1.61
DBLINKS     PubChem: 5643
            ChEBI: 15965
///
ENTRY       C02673                      Compound
NAME        Desacetoxyvindoline;
            16-Methoxy-2,3-dihydro-3-hydroxy-N-methyltabersonine;
            Deacetoxyvindoline
FORMULA     C23H30N2O4
MASS        398.2206
REMARK
REACTION    R04013 R05857
PATHWAY     ko00901  Indole alkaloid biosynthesis
ENZYME      1.14.11.20      2.1.1.99
DBLINKS     PubChem: 5644
            ChEBI: 16957
            3DMET: B01593
            NIKKAJI: J2.354.396F
ATOM        29
            1   C1z C    26.7908  -14.4762
            2   C1y C    27.9378  -13.8061
            3   C1y C    26.7908  -15.8045
            4   C8y C    24.4905  -14.4823
            5   C1x C    25.9334  -13.3835
            6   C1z C    29.1033  -14.4703
            7   N1y N    27.9258  -12.4597
            8   C1z C    27.9499  -16.4747
            9   N1y N    25.6436  -16.4747
            10  C8y C    24.4905  -15.8045
            11  C8x C    23.3371  -13.8242
            12  C1x C    26.6096  -12.3812
            13  C1x C    29.1491  -15.8286
            14  C2x C    30.2685  -13.7941
            15  C1b C    30.2261  -15.1223
            16  C1x C    29.0912  -11.7835
            17  C7a C    28.8678  -17.3985
            18  O1a O    27.2375  -18.1351
            19  C1a C    24.7681  -18.1834
            20  C8x C    23.3371  -16.4807
            21  C8x C    22.2022  -14.4823
            22  C2x C    30.2685  -12.4476
            23  C1a C    31.3674  -14.4641
            24  O7a O    28.8737  -18.9803
            25  O6a O    30.1417  -17.6883
            26  C8y C    22.2022  -15.8045
            27  C1a C    27.5033  -19.9223
            28  O2a O    21.0611  -16.4565
            29  C1a C    19.9260  -15.7985
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   11  21 2
            21   14  22 2
            22   15  23 1
            23   17  24 1
            24   17  25 2
            25   20  26 2
            26   24  27 1
            27   26  28 1
            28   28  29 1
            29    7  12 1
            30    8  13 1
            31    9  10 1
            32   16  22 1
            33   21  26 1
///
ENTRY       C02674                      Compound
NAME        Deoxyribonolactone;
            2-Deoxyribonolactone
FORMULA     C5H8O4
MASS        132.0423
REACTION    R02486
ENZYME      1.14.11.10
DBLINKS     PubChem: 5645
            ChEBI: 17281
            NIKKAJI: J626.035G
ATOM        9
            1   C1y C    -0.3276    0.2517
            2   C1y C    -0.0897   -0.4655
            3   O7x O     0.2793    0.6897
            4   C1b C    -1.0379    0.4724
            5   C1x C     0.6724   -0.4655
            6   O1a O    -0.5207   -1.0724
            7   C7x C     0.9000    0.2414
            8   O1a O    -1.4897   -0.1207
            9   O6a O     1.6138    0.4690
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     7   9 2
            9     5   7 1
///
ENTRY       C02675                      Compound
NAME        Dihydrobiochanin A;
            2,3-Dihydrobiochanin A
FORMULA     C16H14O5
MASS        286.0841
REMARK
COMMENT     phytoestrogen
REACTION    R02954
PATHWAY     ko00943  Isoflavonoid biosynthesis
ENZYME      1.3.1.46
DBLINKS     CAS: 83920-62-1
            PubChem: 5646
            ChEBI: 15712
            KNApSAcK: C00009553
            3DMET: B04860
            NIKKAJI: J303.867J
ATOM        21
            1   C8y C    24.0320  -15.2109
            2   C8x C    24.0320  -16.6115
            3   C8y C    25.2479  -17.3118
            4   C8x C    25.2479  -14.5106
            5   C8y C    26.4567  -15.2109
            6   C8y C    26.4505  -16.6115
            7   C5x C    27.6605  -17.3169
            8   C1y C    28.8766  -16.6219
            9   C1x C    28.8825  -15.2213
            10  O2x O    27.6726  -14.5159
            11  C8y C    30.0866  -17.3273
            12  C8x C    30.0735  -18.7264
            13  C8x C    31.2835  -19.4320
            14  C8y C    32.4994  -18.7367
            15  C8x C    32.5053  -17.3361
            16  C8x C    31.2953  -16.6307
            17  O5x O    27.6546  -18.7176
            18  O2a O    33.7093  -19.4423
            19  C1a C    34.9253  -18.7471
            20  O1a O    25.2511  -18.7125
            21  O1a O    22.8193  -14.5099
BOND        23
            1    10   5 1
            2     8  11 1
            3     1   2 2
            4     2   3 1
            5     3   6 2
            6     5   4 2
            7     4   1 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14  15 1
            12   15  16 2
            13   16  11 1
            14    5   6 1
            15    7  17 2
            16    6   7 1
            17   14  18 1
            18    7   8 1
            19   18  19 1
            20    8   9 1
            21    3  20 1
            22    9  10 1
            23    1  21 1
///
ENTRY       C02677                      Compound
NAME        Dimethyl telluride
FORMULA     C2H6Te
MASS        159.9532
DBLINKS     CAS: 593-80-6
            PubChem: 5647
            ChEBI: 4613
            NIKKAJI: J6.770I
ATOM        3
            1   Z   Te   -0.0966   -0.0586
            2   C1a C     0.8448    0.4931
            3   C1a C    -0.7483   -0.4345
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C02678                      Compound
NAME        Dodecanedioic acid
FORMULA     C12H22O4
MASS        230.1518
REMARK
DBLINKS     CAS: 693-23-2
            PubChem: 5648
            ChEBI: 4676
            3DMET: B01594
            NIKKAJI: J43.533C
ATOM        16
            1   C6a C     3.5724   -0.1862
            2   C1b C     2.9241    0.1862
            3   O6a O     3.5690   -0.9379
            4   O6a O     4.2207    0.1897
            5   C1b C     2.2724   -0.1862
            6   C1b C     1.6241    0.1862
            7   C1b C     0.9759   -0.1862
            8   C1b C     0.3241    0.1862
            9   C1b C    -0.3241   -0.1862
            10  C1b C    -0.9759    0.1862
            11  C1b C    -1.6241   -0.1862
            12  C1b C    -2.2724    0.1862
            13  C1b C    -2.9241   -0.1862
            14  C6a C    -3.5724    0.1862
            15  O6a O    -3.5690    0.9379
            16  O6a O    -4.2207   -0.1897
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
///
ENTRY       C02679                      Compound
NAME        Dodecanoic acid;
            Dodecanoate;
            Dodecylcarboxylate;
            Lauric acid
FORMULA     C12H24O2
MASS        200.1776
REMARK
REACTION    R04014
PATHWAY     ko00061  Fatty acid biosynthesis
ENZYME      3.1.2.14        3.1.2.21
DBLINKS     CAS: 143-07-7
            PubChem: 5649
            LIPIDMAPS: LMFA01010012
            LipidBank: DFA0012
            KNApSAcK: C00001221
            PDB-CCD: DAO
            3DMET: B00483
            NIKKAJI: J2.548H
ATOM        14
            1   C1b C    28.0000  -16.8700
            2   C1b C    26.8100  -16.1700
            3   C1b C    29.2600  -16.1700
            4   C1b C    25.6200  -16.8700
            5   C1b C    30.4500  -16.8700
            6   C1b C    24.4300  -16.1700
            7   C6a C    31.7100  -16.1700
            8   C1b C    23.1700  -16.8700
            9   O6a O    32.9000  -16.8700
            10  O6a O    31.7100  -14.7700
            11  C1b C    21.9800  -16.1700
            12  C1b C    20.7200  -16.8700
            13  C1b C    19.5300  -16.1700
            14  C1a C    18.3400  -16.8700
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
///
ENTRY       C02681                      Compound
NAME        Ecdysone palmitate
FORMULA     C43H74O7
MASS        702.5435
REACTION    R02375
ENZYME      2.3.1.139
DBLINKS     PubChem: 5650
            ChEBI: 17551
            NIKKAJI: J2.739.404C
ATOM        50
            1   C2y C     1.6690   -0.0621
            2   C1z C     2.2931    0.3034
            3   C1y C     1.0448    0.2966
            4   C2x C     1.6586   -0.7448
            5   C1z C     2.2966    1.0241
            6   C1x C     3.5586    0.2966
            7   O1a O     2.2931   -0.4000
            8   C1z C     0.4276   -0.0655
            9   C1x C     1.0379    1.0172
            10  C5x C     1.0517   -1.1379
            11  C1y C     2.9241    1.3862
            12  C1x C     1.6655    1.3828
            13  C1a C     2.2724    1.7103
            14  C1x C     3.5483    1.0207
            15  C1y C     0.4276   -0.7793
            16  C1x C    -0.1897    0.2862
            17  C1a C     0.3552    0.6379
            18  O5x O     1.0379   -1.8000
            19  C1c C     2.9241    2.0897
            20  C1x C    -0.1897   -1.1414
            21  C1y C    -0.8034   -0.0655
            22  C1c C     3.5379    2.4414
            23  C1a C     2.3172    2.4448
            24  C1y C    -0.8034   -0.7793
            25  O1a O    -1.4138    0.2862
            26  C1b C     4.1483    2.0862
            27  O1a O     3.5414    3.1483
            28  O7a O    -1.4138   -1.1310
            29  C1b C     4.7586    2.4379
            30  C7a C    -2.0241   -0.7759
            31  C1d C     5.3690    2.0828
            32  C1b C    -2.6345   -1.1276
            33  O6a O    -2.0241   -0.0724
            34  C1a C     5.9793    2.4345
            35  C1a C     5.3655    1.3759
            36  O1a O     5.9724    1.7310
            37  C1b C    -3.2448   -0.7759
            38  C1b C    -3.8552   -1.1276
            39  C1b C    -4.4655   -0.7759
            40  C1b C    -5.0759   -1.1276
            41  C1b C    -5.6862   -0.7759
            42  C1b C    -6.2966   -1.1241
            43  C1b C    -6.2862   -1.8448
            44  C1b C    -5.7035   -2.1931
            45  C1b C    -5.0862   -1.8552
            46  C1b C    -4.4724   -2.2000
            47  C1b C    -3.8655   -1.8414
            48  C1b C    -3.2517   -2.1897
            49  C1b C    -2.6448   -1.8310
            50  C1a C    -2.0310   -2.1759
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   10  18 2
            18   11  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 1 #Down
            27   24  28 1 #Up
            28   26  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 2
            33   31  34 1
            34   31  35 1
            35   31  36 1
            36   32  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50    9  12 1
            51   10  15 1
            52   11  14 1
            53   21  24 1
///
ENTRY       C02682                      Compound
NAME        Ferricytochrome c3
REACTION    R04015
ENZYME      1.12.2.1
DBLINKS     PubChem: 5651
///
ENTRY       C02683                      Compound
NAME        Ferrileghemoglobin
REACTION    R00101 R00109
ENZYME      1.6.2.6
DBLINKS     PubChem: 5652
            ChEBI: 17423
///
ENTRY       C02684                      Compound
NAME        Ferrocytochrome c3;
            Reduced cytochrome c3
REACTION    R04015
ENZYME      1.12.2.1
DBLINKS     PubChem: 5653
            ChEBI: 17714
///
ENTRY       C02685                      Compound
NAME        Ferroleghemoglobin
REACTION    R00101 R00109
ENZYME      1.6.2.6
DBLINKS     PubChem: 5654
            ChEBI: 17373
///
ENTRY       C02686                      Compound
NAME        Galactosylceramide;
            Galactocerebroside;
            D-Galactosyl-N-acylsphingosine;
            Cerebroside;
            D-Galactosylceramide
FORMULA     C25H46NO8R
REMARK      Same as: G11121
REACTION    R01500 R03617 R04016 R04017 R04018 R04019 R04856
PATHWAY     ko00600  Sphingolipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.1.47        2.4.1.-         2.8.2.11        3.1.6.1
            3.1.6.8         3.2.1.18        3.2.1.22        3.2.1.46
            3.2.1.62
DBLINKS     PubChem: 5655
            ChEBI: 18390
            LIPIDMAPS: LMSP0501AC00
            NIKKAJI: J1.883.144I
ATOM        35
            1   C1y C    16.5901  -16.0713
            2   O2x O    15.3381  -15.3480
            3   O2a O    18.0309  -15.4085
            4   C1y C    16.5843  -17.4993
            5   C1y C    14.1045  -16.0713
            6   C1b C    19.2470  -16.1016
            7   C1y C    15.3381  -18.2225
            8   O1a O    17.8365  -18.2225
            9   C1y C    14.1045  -17.4993
            10  C1b C    12.8769  -15.3480
            11  C1c C    20.4256  -15.4085
            12  O1a O    15.3322  -19.6506
            13  O1a O    12.8639  -18.2225
            14  O1a O    11.7762  -16.2775
            15  C1c C    21.6230  -16.1016
            16  N1b N    20.4256  -14.0410
            17  C2b C    22.8146  -15.4085
            18  O1a O    21.6230  -17.4748
            19  C5a C    21.6045  -13.3597
            20  C2b C    24.0063  -16.1016
            21  O5a O    21.6045  -11.9922
            22  R   R    22.7900  -14.0410
            23  C1b C    25.1907  -15.4085
            24  C1b C    26.3764  -16.1016
            25  C1b C    27.5738  -15.4085
            26  C1b C    28.7654  -16.1016
            27  C1b C    29.9500  -15.4085
            28  C1b C    31.1355  -16.1016
            29  C1b C    32.3331  -15.4085
            30  C1b C    33.5117  -16.1016
            31  C1b C    34.7034  -15.4085
            32  C1b C    35.9135  -16.1016
            33  C1b C    37.0922  -15.4085
            34  C1b C    38.2896  -16.1016
            35  C1a C    39.4625  -15.4085
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1 #Up
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    7   9 1
///
ENTRY       C02687                      Compound
NAME        alpha-D-Glucosylglycogenin
FORMULA     C16H20N2O8R2
REACTION    R03681
ENZYME      2.4.1.186
DBLINKS     PubChem: 5656
ATOM        28
            1   C1c C    31.0926  -21.9499
            2   C1b C    29.9080  -22.6467
            3   C5a C    32.2772  -22.6467
            4   N1b N    31.0926  -20.6259
            5   C8y C    28.7235  -22.0196
            6   N1b N    34.0193  -22.0893
            7   O5a O    32.2772  -24.0404
            8   C5a C    32.2772  -19.9291
            9   C8x C    28.7235  -20.6259
            10  C8x C    27.5388  -22.7165
            11  R   R    35.2039  -22.7861
            12  O5a O    33.4618  -20.6259
            13  R   R    32.2772  -18.5354
            14  C8x C    27.5388  -19.9291
            15  C8x C    26.3542  -22.0196
            16  C8y C    26.3542  -20.6259
            17  O2a O    25.1697  -19.9291
            18  C1y C    23.9566  -20.6295
            19  O2x O    22.7521  -19.9342
            20  C1y C    21.5391  -20.6348
            21  C1y C    21.5393  -22.0354
            22  C1y C    22.7439  -22.7307
            23  C1y C    23.9569  -22.0301
            24  C1b C    20.3261  -19.9344
            25  O1a O    22.7439  -24.1313
            26  O1a O    20.3263  -22.7358
            27  O1a O    25.1699  -22.7305
            28  O1a O    19.1131  -20.6348
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   14  16 1
            16   16  17 1
            17   15  16 2
            18   18  17 1 #Down
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   20  24 1 #Up
            26   22  25 1 #Up
            27   21  26 1 #Down
            28   23  27 1 #Down
            29   24  28 1
///
ENTRY       C02688                      Compound
NAME        Glycerol monoester
FORMULA     C4H7O4R
DBLINKS     PubChem: 5657
ATOM        9
            1   C1c C    -0.7138    0.6034
            2   C1b C    -0.0621    0.2310
            3   C1b C    -0.7138    1.3552
            4   O1a O    -1.3621    0.2310
            5   O7a O    -0.0621   -0.5207
            6   O1a O    -0.0621    1.7310
            7   C7a C     0.7690   -1.0621
            8   O6a O     1.4379   -0.7207
            9   R   R     0.7724   -1.8448
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 2
            8     7   9 1
///
ENTRY       C02690                      Compound
NAME        Glycosphingolipid
DBLINKS     PubChem: 5658
///
ENTRY       C02691                      Compound
NAME        Heteropyrithiamine
FORMULA     C11H13N4
MASS        201.114
REACTION    R02863
PATHWAY     ko00730  Thiamine metabolism
ENZYME      2.5.1.2
DBLINKS     PubChem: 5659
            3DMET: B00484
            NIKKAJI: J2.739.420E
ATOM        15
            1   C8y C    25.0181  -15.1773
            2   C8y C    25.0181  -16.5791
            3   C1b C    26.2271  -14.4707
            4   C8x C    23.7916  -14.4765
            5   N5x N    23.7916  -17.2975
            6   N1a N    26.2271  -17.2859
            7   N5y N    27.4418  -15.1599 #+
            8   N5x N    22.5884  -15.1773
            9   C8y C    22.5884  -16.5791
            10  C8x C    27.4418  -16.5557
            11  C8x C    28.6391  -14.4531
            12  C1a C    21.3794  -17.2799
            13  C8x C    28.6508  -17.2449
            14  C8x C    29.8540  -15.1423
            15  C8x C    29.7898  -16.5440
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 2
            14   13  15 2
            15    8   9 1
            16   14  15 1
///
ENTRY       C02692                      Compound
NAME        Hexose-1,5-lactone
FORMULA     C6H10O6
MASS        178.0477
DBLINKS     PubChem: 5660
            NIKKAJI: J2.739.421C
ATOM        12
            1   C1y C    -0.5448    0.3793
            2   C1y C    -0.5448   -0.3793
            3   O7x O     0.1069    0.7552
            4   C1b C    -1.1931    0.7552
            5   C1y C     0.1069   -0.7621
            6   O1a O    -1.1966   -0.7517
            7   C7x C     0.7621    0.3793
            8   O1a O    -1.1931    1.5035
            9   C1y C     0.7621   -0.3793
            10  O1a O     0.1034   -1.5103
            11  O6a O     1.4138    0.7552
            12  O1a O     1.4138   -0.7517
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12    7   9 1
///
ENTRY       C02693                      Compound
NAME        (Indol-3-yl)acetamide;
            Indole-3-acetamide
FORMULA     C10H10N2O
MASS        174.0793
REACTION    R00679 R03096 R04020
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.13.12.3       3.5.1.4         4.2.1.84
DBLINKS     CAS: 879-37-8
            PubChem: 5661
            KNApSAcK: C00000108
            PDB-CCD: TSR
            3DMET: B00485
            NIKKAJI: J128.124K
ATOM        13
            1   C8x C    22.8200  -18.9000
            2   C8x C    22.8200  -20.3000
            3   C8x C    24.0324  -21.0000
            4   C8y C    25.2449  -20.3000
            5   C8y C    25.2449  -18.9000
            6   C8x C    24.0324  -18.2000
            7   N4x N    26.5764  -20.7326
            8   C8x C    27.3993  -19.6000
            9   C8y C    26.5764  -18.4674
            10  C1b C    27.0075  -17.1406
            11  C5a C    28.3869  -16.8474
            12  O5a O    29.3495  -17.9169
            13  N1a N    28.8163  -15.5273
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 1
///
ENTRY       C02695                      Compound
NAME        Isomaltosaccharide
FORMULA     (C12H20O11)n
DBLINKS     PubChem: 5662
ATOM        25
            1   C1y C    -0.7862    0.1483
            2   O2x O    -1.5103    0.5552
            3   O2a O    -0.0690    0.5552
            4   C1y C    -0.7862   -0.6931
            5   C1y C    -2.2310    0.1483
            6   C1b C     0.5724    1.0897
            7   C1y C    -1.5103   -1.1000
            8   O1a O    -0.0690   -1.1000
            9   C1y C    -2.2310   -0.6931
            10  C1b C    -2.9379    0.5552
            11  C1y C     1.2828    0.6793
            12  O1a O    -1.5103   -1.9276
            13  O1a O    -2.9379   -1.1000
            14  O1a O    -3.9517    0.0241
            15  O2x O     2.0035    1.0897
            16  C1y C     1.2828   -0.1552
            17  Z   *    -5.1069    0.0276
            18  C1y C     2.7241    0.6793
            19  C1y C     2.0035   -0.5690
            20  O1a O     0.5724   -0.5690
            21  C1y C     2.7241   -0.1552
            22  O1a O     3.4379    1.0931
            23  O1a O     2.0035   -1.3966
            24  O1a O     3.4448   -0.5690
            25  Z   *     4.6310    1.1000
BOND        26
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1 #Up
            23   21  24 1 #Down
            24   22  25 1
            25    7   9 1
            26   19  21 1
BRACKET     1    -4.5793   -0.3690   -4.5793    0.4483
            1     4.0517    1.5310    4.0517    0.6897
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   18  19  20  21  22  23  24
  REPEAT    1
///
ENTRY       C02699                      Compound
NAME        L-Citrulline ester
FORMULA     C6H12N3O3R
DBLINKS     PubChem: 5663
ATOM        13
            1   C1c C    -0.8586    0.7862
            2   C1b C    -0.2069    0.4103
            3   C7a C    -0.8586    1.5345
            4   N1a N    -1.5069    0.4103
            5   C1b C    -0.2069   -0.3414
            6   O7a O    -0.2069    1.9069
            7   O6a O    -1.5069    1.9069
            8   C1b C     0.4414   -0.7138
            9   R   R     0.5448    1.4586
            10  N1b N     0.4414   -1.4655
            11  C5a C     1.0897   -1.8414
            12  N1a N     1.0897   -2.5897
            13  O5a O     1.7414   -1.4655
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C02700                      Compound
NAME        L-Formylkynurenine;
            N-Formyl-L-kynurenine;
            N-Formylkynurenine
FORMULA     C11H12N2O4
MASS        236.0797
REACTION    R00678 R01959 R03936
PATHWAY     ko00380  Tryptophan metabolism
            ko01100  Metabolic pathways
ENZYME      1.13.11.11      1.13.11.52      3.5.1.9         3.7.1.3
DBLINKS     CAS: 1022-31-7
            PubChem: 5664
            ChEBI: 30249
            KNApSAcK: C00007605
            3DMET: B01595
            NIKKAJI: J426.764H
ATOM        17
            1   C8y C    -0.0586   -0.4724
            2   C8y C     0.6000   -0.8448
            3   C5a C    -0.0621    0.2793
            4   C8x C    -0.7069   -0.8448
            5   C8x C     0.6000   -1.6035
            6   N1b N     1.5759   -0.5345
            7   C1b C    -0.7103    0.6517
            8   O5a O     0.5897    0.6552
            9   C8x C    -0.7069   -1.6035
            10  C8x C    -0.0586   -1.9862
            11  C4a C     2.2276   -0.9103
            12  C1c C    -0.7138    1.4034
            13  O4a O     2.2310   -1.6586
            14  C6a C    -1.3621    1.7759
            15  N1a N    -0.0655    1.7793
            16  O6a O    -1.3621    2.5241
            17  O6a O    -2.0103    1.3966
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1 #Up
            15   14  16 1
            16   14  17 2
            17    9  10 2
///
ENTRY       C02702                      Compound
NAME        L-Prolyl-tRNA(Pro)
FORMULA     C15H24NO11PR2(C5H8O6PR)n
REACTION    R03661
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.15
DBLINKS     PubChem: 5665
            ChEBI: 29154
ATOM        43
            1   C1y C     0.1345    0.4414
            2   C1y C    -0.0966    1.1414
            3   C1y C     0.8793    0.4414
            4   O2b O    -0.3138   -0.1828
            5   O2x O     0.4931    1.5621
            6   C1b C    -0.8310    1.3759
            7   C1y C     1.0931    1.1276
            8   O1a O     1.3172   -0.1517
            9   P1b P    -0.3172   -0.9552
            10  O2b O    -0.9897    2.4276
            11  R   R     1.8000    1.3517
            12  O2b O     0.4517   -0.9552
            13  O1c O    -0.3207   -1.7276
            14  O1c O    -1.0897   -0.9483
            15  P1b P    -1.7103    2.4241
            16  C1b C     0.6034   -2.0000
            17  O2b O    -1.7069    3.1448
            18  O1c O    -1.7138    1.7000
            19  O1c O    -2.4310    2.4276
            20  C1y C     1.3379   -2.2414
            21  C1y C    -1.2793    3.7310
            22  C1y C     1.5655   -2.9414
            23  O2x O     1.9310   -1.8172
            24  C1y C    -1.5035    4.4172
            25  C1y C    -0.5345    3.7310
            26  O7a O     1.1138   -3.5621
            27  C1y C     2.3172   -2.9414
            28  C1y C     2.5276   -2.2517
            29  O2x O    -0.9207    4.8448
            30  C1b C    -2.1931    4.6414
            31  C1y C    -0.3172    4.4103
            32  O1a O    -0.1000    3.1379
            33  C7a C     0.3483   -3.4793
            34  O1a O     2.7552   -3.5345
            35  R   R     3.2621   -2.0069
            36  O1a O    -2.7345    4.1483
            37  R   R     0.3862    4.6276
            38  C1y C    -0.1034   -4.1000
            39  O6a O     0.0379   -2.7793
            40  C1x C    -0.8759   -4.1000
            41  N1x N     0.1310   -4.8310
            42  C1x C    -1.1138   -4.8310
            43  C1x C    -0.4931   -5.2828
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1 #Down
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1
            33   27  34 1 #Down
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   38  33 1 #Up
            38   33  39 2
            39   38  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43    5   7 1
            44   27  28 1
            45   29  31 1
            46   42  43 1
BRACKET     1    -1.3000    1.7897   -0.5310    1.7897
            1     0.9000   -1.5828    0.1103   -1.5828
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C02703                      Compound
NAME        L-Serine O-sulfate
FORMULA     C3H7NO6S
MASS        184.9994
REACTION    R00532
ENZYME      4.3.1.10
DBLINKS     PubChem: 5666
            ChEBI: 15829
            PDB-CCD: OSE
            NIKKAJI: J367.006F
ATOM        11
            1   S4a S    -1.2931   -0.1000
            2   O2a O    -0.5414   -0.1000
            3   O1d O    -1.2931    0.6483
            4   O1d O    -2.0448   -0.1000
            5   O1d O    -1.3000   -0.8517
            6   C1b C     0.1000    0.2724
            7   C1c C     0.7517   -0.1000
            8   C6a C     1.4069    0.2724
            9   N1a N     0.7517   -0.8552
            10  O6a O     2.0552   -0.1034
            11  O6a O     1.4069    1.0172
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2
///
ENTRY       C02704                      Compound
NAME        Monomethyl sulfate;
            Methyl sulfate
FORMULA     CH4O4S
MASS        111.983
REACTION    R01145
ENZYME      3.1.6.16
DBLINKS     CAS: 75-93-4
            PubChem: 5667
            ChEBI: 17760
            3DMET: B00486
            NIKKAJI: J1.470B
ATOM        6
            1   S4a S    -0.2552   -0.0966
            2   O2a O     0.4966   -0.0966
            3   O1d O    -0.2552    0.6552
            4   O1d O    -1.0035   -0.0966
            5   O1d O    -0.2552   -0.8448
            6   C1a C     1.2759    0.4759
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
///
ENTRY       C02705                      Compound
NAME        Mucus glycoprotein
FORMULA     C4H6N2O3R2
REACTION    R04021
ENZYME      2.3.1.142
DBLINKS     PubChem: 5668
ATOM        11
            1   C1c C    27.7646  -22.0083
            2   C5a C    26.5482  -22.7126
            3   N1b N    27.7646  -20.6115
            4   C1b C    28.9695  -22.7126
            5   N1b N    25.3376  -22.0083
            6   O5a O    26.5482  -24.1153
            7   C5a C    26.5482  -19.9130
            8   O1a O    30.1802  -22.0083
            9   R   R    24.1270  -22.7126
            10  O5a O    26.5482  -18.5161
            11  R   R    25.3376  -20.6115
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C02706                      Compound
NAME        Myelin proteolipid
FORMULA     C4H6N2O3R2
REACTION    R04022
ENZYME      2.3.1.100
DBLINKS     PubChem: 5669
ATOM        11
            1   C1c C    27.7646  -22.0083
            2   C5a C    26.5482  -22.7126
            3   N1b N    27.7646  -20.6115
            4   C1b C    28.9695  -22.7126
            5   N1b N    25.3376  -22.0083
            6   O5a O    26.5482  -24.1153
            7   C5a C    26.5482  -19.9130
            8   O1a O    30.1802  -22.0083
            9   R   R    24.1270  -22.7126
            10  O5a O    26.5482  -18.5161
            11  R   R    25.3376  -20.6115
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C02707                      Compound
NAME        Myosin heavy chain
FORMULA     C5H8N2O3R2
REACTION    R04023
ENZYME      2.7.11.7
DBLINKS     PubChem: 5670
ATOM        12
            1   C1c C    27.7650  -22.0086
            2   C5a C    26.5486  -22.7129
            3   N1b N    27.7650  -20.6118
            4   C1c C    28.9699  -22.7129
            5   N1b N    25.3380  -22.0086
            6   O5a O    26.5486  -24.1157
            7   C5a C    26.5486  -19.9133
            8   O1a O    30.1807  -22.0086
            9   R   R    24.1274  -22.7129
            10  O5a O    26.5486  -18.5164
            11  R   R    25.3380  -20.6118
            12  C1a C    28.9699  -24.1130
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    4  12 1 #Down
///
ENTRY       C02709                      Compound
NAME        N-(Acetyloxy)benzenamine
FORMULA     C8H9NO2
MASS        151.0633
REACTION    R04024
ENZYME      2.3.1.118
DBLINKS     CAS: 71825-04-2
            PubChem: 5672
            NIKKAJI: J1.063.853D
ATOM        11
            1   C8y C    -0.4552    0.0379
            2   N1b N     0.2586    0.4483
            3   C8x C    -0.4552   -0.7931
            4   C8x C    -1.1690    0.4483
            5   O7a O     0.9759    0.0414
            6   C8x C    -1.1690   -1.2103
            7   C8x C    -1.8897    0.0379
            8   C7a C     1.6931    0.4517
            9   C8x C    -1.8897   -0.7931
            10  C1a C     2.4103    0.0448
            11  O6a O     1.6897    1.2828
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    8  11 2
            11    7   9 2
///
ENTRY       C02710                      Compound
NAME        N-Acetyl-L-leucine
FORMULA     C8H15NO3
MASS        173.1052
REACTION    R01089
ENZYME      2.3.1.66
DBLINKS     CAS: 1188-21-2
            PubChem: 5673
            ChEBI: 17786
            3DMET: B00487
            NIKKAJI: J23.189D
ATOM        12
            1   C1c C     0.0000    0.2759
            2   C1b C    -0.7138    0.6862
            3   N1b N     0.0000   -0.5483
            4   C6a C     0.7138    0.6862
            5   C1c C    -1.4276    0.2759
            6   C5a C     0.7138   -0.9621
            7   O6a O     1.4276    0.2759
            8   O6a O     0.7138    1.5138
            9   C1a C    -2.1448    0.6862
            10  C1a C    -1.4276   -0.5483
            11  C1a C     0.7138   -1.7862
            12  O5a O     1.4276   -0.5483
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
///
ENTRY       C02711                      Compound
NAME        N-Acetylhexosamine
FORMULA     C8H15NO6
MASS        221.0899
DBLINKS     PubChem: 5674
            NIKKAJI: J2.739.632A
ATOM        15
            1   C1y C     0.3448   -0.0276
            2   C1y C    -0.3690   -0.4483
            3   C1y C     0.3448    0.7931
            4   N1b N     1.1862   -0.5345
            5   C1y C    -1.0690   -0.0276
            6   O1a O    -0.3690   -1.2586
            7   O2x O    -0.3690    1.1931
            8   O1a O     1.0448    1.1966
            9   C5a C     1.8828   -0.9379
            10  C1y C    -1.0690    0.7931
            11  O1a O    -1.7759   -0.4345
            12  C1a C     1.8793   -1.7517
            13  O5a O     2.5862   -0.5345
            14  C1b C    -1.7724    1.1931
            15  O1a O    -2.4793    0.7931
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   14  15 1
            15    7  10 1
///
ENTRY       C02712                      Compound
NAME        N-Acetylmethionine
FORMULA     C7H13NO3S
MASS        191.0616
DBLINKS     CAS: 65-82-7
            PubChem: 5675
            NIKKAJI: J4.840B
ATOM        12
            1   C1c C     0.5966    0.2069
            2   N1b N     0.5966   -0.6172
            3   C6a C     1.3103    0.6172
            4   C1b C    -0.1207    0.6172
            5   C5a C    -0.1207   -1.0310
            6   O6a O     2.0241    0.2069
            7   O6a O     1.3103    1.4448
            8   C1b C    -0.8345    0.2069
            9   C1a C    -0.1207   -1.8552
            10  O5a O    -0.8345   -0.6172
            11  S2a S    -1.5483    0.6172
            12  C1a C    -2.2621    0.2069
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    8  11 1
            11   11  12 1
///
ENTRY       C02713                      Compound
NAME        N-Acetylmuramate;
            N-Acetylmuramic acid;
            N-Acetyl-D-muramoate
FORMULA     C11H19NO8
MASS        293.1111
REMARK
REACTION    R04112 R08559
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.7.1.69        3.5.1.28
DBLINKS     CAS: 61633-75-8
            PubChem: 5676
            ChEBI: 21615 28881
            3DMET: B04861
            NIKKAJI: J227.021H
ATOM        20
            1   C1y C    24.9200  -15.3299
            2   C1y C    26.0991  -14.6469
            3   C1y C    23.7585  -14.6469
            4   O2a O    24.9258  -16.6782
            5   C1y C    26.0991  -13.2927
            6   N1b N    27.1380  -15.6685
            7   C1y C    23.7585  -13.2927
            8   O1a O    22.5910  -15.3299
            9   C1c C    24.1904  -17.8690
            10  O2x O    24.9200  -12.6099
            11  O1a O    27.2781  -12.6099
            12  C5a C    28.4747  -16.3980
            13  C1b C    22.5910  -12.6099
            14  C6a C    22.7953  -17.8281
            15  C1a C    24.8558  -19.1005
            16  C1a C    29.7822  -15.7267
            17  O5a O    28.4805  -18.0557
            18  O1a O    21.5579  -13.4971
            19  O6a O    22.1358  -16.5964
            20  O6a O    22.0598  -19.0130
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Either
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1 #Down
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20    7  10 1
///
ENTRY       C02714                      Compound
NAME        N-Acetylputrescine
FORMULA     C6H14N2O
MASS        130.1106
REACTION    R01154 R01156 R04025
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.4         2.3.1.57        3.5.1.62
DBLINKS     CAS: 5699-41-2
            PubChem: 5677
            ChEBI: 17768
            3DMET: B01596
            NIKKAJI: J367.698F
ATOM        9
            1   C1b C    29.4518  -17.3430
            2   N1b N    30.6792  -18.0234
            3   C1b C    28.2534  -18.0584
            4   C5a C    31.8833  -17.3023
            5   C1b C    27.0377  -17.3779
            6   C1a C    33.1048  -17.9887
            7   O5a O    31.8600  -15.9062
            8   C1b C    25.8395  -18.0933
            9   N1a N    24.6064  -17.4069
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
///
ENTRY       C02715                      Compound
NAME        N-Acyl-L-aspartate
FORMULA     C5H6NO5R
REACTION    R00546
ENZYME      3.5.1.15
DBLINKS     PubChem: 5678
            ChEBI: 21647
ATOM        12
            1   C1c C     0.0000    0.2759
            2   C1b C     0.7138    0.6862
            3   N1b N     0.0000   -0.5483
            4   C6a C    -0.7138    0.6862
            5   C6a C     1.4276    0.2759
            6   C5a C    -0.7138   -0.9621
            7   O6a O    -1.4276    0.2759
            8   O6a O    -0.7138    1.5138
            9   O6a O     2.1448    0.6862
            10  O6a O     1.4276   -0.5483
            11  O5a O    -1.4276   -0.5483
            12  R   R    -0.7138   -1.7862
BOND        11
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
///
ENTRY       C02716                      Compound
NAME        N-Acyl-L-glutamine
FORMULA     C6H9N2O4R
REACTION    R00577
ENZYME      2.3.1.68
DBLINKS     PubChem: 5679
ATOM        13
            1   C1c C     0.7138    0.0966
            2   C1b C     0.0000    0.5069
            3   N1b N     0.7138   -0.7310
            4   C6a C     1.4276    0.5069
            5   C1b C    -0.7138    0.0966
            6   C5a C     0.0000   -1.1414
            7   O6a O     2.1448    0.0966
            8   O6a O     1.4276    1.3310
            9   C5a C    -1.4276    0.5069
            10  O5a O    -0.7138   -0.7310
            11  R   R     0.0000   -1.9690
            12  N1a N    -2.1448    0.0966
            13  O5a O    -1.4276    1.3310
BOND        12
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 2
///
ENTRY       C02717                      Compound
NAME        N-Feruloyltyramine;
            trans-N-Feruloyltyramine
FORMULA     C18H19NO4
MASS        313.1314
REACTION    R02385
ENZYME      2.3.1.110
DBLINKS     CAS: 66648-43-9
            PubChem: 5680
            ChEBI: 17818
            KNApSAcK: C00000660
            3DMET: B00488
            NIKKAJI: J326.122K
ATOM        23
            1   C8y C    29.1502  -18.5898
            2   C8x C    30.3406  -17.8894
            3   C8x C    27.9538  -17.9011
            4   C2b C    29.1735  -19.9554
            5   C8y C    30.3349  -16.5004
            6   C8x C    27.9421  -16.5121
            7   C2b C    27.9829  -20.6558
            8   C8y C    29.1442  -15.8118
            9   O2a O    31.5370  -15.8118
            10  C5a C    27.9945  -22.0272
            11  O1a O    29.1385  -14.4345
            12  C1a C    31.5430  -14.4228
            13  N1b N    26.3371  -22.8326
            14  O5a O    29.1909  -22.6984
            15  C1b C    25.1465  -22.1556
            16  C1b C    23.9677  -22.8383
            17  C8y C    23.9677  -24.2216
            18  C8x C    22.7770  -24.8984
            19  C8x C    25.1758  -24.8984
            20  C8x C    22.7770  -26.2874
            21  C8x C    25.1758  -26.2874
            22  C8y C    23.9677  -26.9994
            23  O1a O    23.9677  -28.3710
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22   22  23 1
            23    6   8 1
            24   21  22 1
///
ENTRY       C02718                      Compound
NAME        N-Formiminoglycine;
            Formiminoglycine;
            N-Formimidoylglycine
FORMULA     C3H6N2O2
MASS        102.0429
REACTION    R02729 R04026
PATHWAY     ko00230  Purine metabolism
ENZYME      2.1.2.4         3.5.2.-
DBLINKS     CAS: 2140-03-6
            PubChem: 5681
            ChEBI: 18415
            3DMET: B00489
            NIKKAJI: J2.359.626A
ATOM        7
            1   C1b C    19.1776  -13.7513
            2   C6a C    20.3878  -14.4530
            3   N1b N    17.7574  -14.4530
            4   O6a O    20.3878  -15.9897
            5   O6a O    21.5980  -13.7450
            6   C2b C    16.6108  -13.7513
            7   N2a N    15.4006  -14.4530
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 2
///
ENTRY       C02720                      Compound
NAME        Hydroxylaminobenzene;
            (Hydroxyamino)benzene
FORMULA     C6H7NO
MASS        109.0528
REACTION    R04024 R05383 R05400
PATHWAY     ko00626  Naphthalene and anthracene degradation
ENZYME      1.7.1.-         2.3.1.118       5.4.4.1
DBLINKS     CAS: 100-65-2
            PubChem: 5682
            ChEBI: 28902
            NIKKAJI: J29.543D
ATOM        8
            1   C8y C    18.3965  -14.4363
            2   C8x C    17.1947  -15.1268
            3   C8x C    19.6178  -15.1268
            4   N1b N    18.3902  -13.1124
            5   C8x C    17.1947  -16.5333
            6   C8x C    19.6178  -16.5333
            7   O1b O    19.5922  -12.3456
            8   C8x C    18.3965  -17.2493
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     6   8 1
///
ENTRY       C02721                      Compound
NAME        N-Methyl-L-alanine
FORMULA     C4H9NO2
MASS        103.0633
REACTION    R01584
ENZYME      1.4.1.17
DBLINKS     CAS: 3913-67-5
            PubChem: 5683
            ChEBI: 17519
            NIKKAJI: J130.628F
ATOM        7
            1   C1c C    17.7983  -14.5717
            2   C6a C    19.0757  -14.1378
            3   N1b N    17.7861  -16.0196
            4   C1a C    16.6797  -13.8198
            5   O6a O    20.1575  -14.9077
            6   O6a O    19.0757  -12.8114
            7   C1a C    19.2773  -16.9181
BOND        6
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C02722                      Compound
NAME        N-Methylhexanamide
FORMULA     C7H15NO
MASS        129.1154
REACTION    R03620
ENZYME      3.5.1.39
DBLINKS     PubChem: 5684
            ChEBI: 15860
            3DMET: B00490
            NIKKAJI: J488.678J
ATOM        9
            1   C5a C    19.7745  -15.0635
            2   C1b C    18.6413  -15.7203
            3   N1b N    20.9077  -15.7203
            4   O5a O    19.7745  -13.7555
            5   C1b C    17.5022  -15.0635
            6   C1a C    22.4019  -14.5387
            7   C1b C    16.3691  -15.7203
            8   C1b C    15.2359  -15.0635
            9   C1a C    14.0968  -15.7203
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C02723                      Compound
NAME        N-Methylputrescine
FORMULA     C5H14N2
MASS        102.1157
REACTION    R01153 R04027 R05334
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.4.3.21        2.1.1.53
DBLINKS     PubChem: 5685
            ChEBI: 17166
            3DMET: B01597
            NIKKAJI: J386.707B
ATOM        7
            1   C1b C    23.1456  -21.0832
            2   C1b C    24.2836  -20.4267
            3   C1b C    22.0135  -20.4267
            4   C1b C    25.4158  -21.0832
            5   N1b N    20.4721  -21.2758
            6   N1a N    26.5479  -20.4267
            7   C1a C    19.2708  -20.5562
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
///
ENTRY       C02724                      Compound
NAME        N-Methylpyridinium
FORMULA     C6H8N
MASS        94.0657
REACTION    R02862
ENZYME      2.1.1.87
DBLINKS     PubChem: 5686
            ChEBI: 15761
            3DMET: B00491
            NIKKAJI: J238.086B
ATOM        7
            1   N5y N    28.8342  -17.6700 #+
            2   C8x C    27.6316  -16.9578
            3   C8x C    30.0541  -16.9578
            4   C1a C    28.8342  -19.0650
            5   C8x C    27.6316  -15.5568
            6   C8x C    30.0541  -15.5568
            7   C8x C    28.8342  -14.8620
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1
///
ENTRY       C02725                      Compound
NAME        N3'-Acetylneomycin
FORMULA     C25H48N6O14
MASS        656.3229
DBLINKS     PubChem: 5687
            NIKKAJI: J2.214.811G
ATOM        45
            1   C1y C    22.4264  -13.4068
            2   C1y C    23.0045  -14.5688
            3   C1y C    23.3798  -13.8181
            4   O2a O    21.1273  -13.4068
            5   O2a O    21.7529  -14.2351
            6   C1y C    24.6015  -13.8836
            7   C1x C    24.8459  -13.1505
            8   N1b N    23.7136  -12.5665
            9   C1y C    21.1273  -12.1136
            10  C1y C    20.2394  -16.1004
            11  C1y C    25.5430  -14.3663
            12  O1a O    24.2619  -15.1231
            13  C5a C    24.7863  -11.4223
            14  O2x O    20.4300  -10.8980
            15  C1y C    20.1856  -11.6250
            16  C1y C    19.8400  -17.3400
            17  O2x O    19.1845  -15.3436
            18  N1a N    26.1807  -13.2459
            19  C1a C    24.4048  -10.1828
            20  O5a O    26.0437  -11.7144
            21  C1y C    18.9700  -11.5654
            22  C1y C    18.5946  -12.3163
            23  N1a N    19.2501  -12.8094
            24  C1y C    18.5350  -17.3400
            25  O1a O    20.6028  -18.3888
            26  C1y C    18.1417  -16.1004
            27  C1y C    18.0105  -11.1543
            28  C1b C    19.3633  -10.3437
            29  O1a O    17.3044  -12.5384
            30  O2a O    16.5847  -19.0340
            31  C1b C    17.0481  -15.6253
            32  O1a O    16.9542  -11.5878
            33  N1a N    20.6566   -9.8610
            34  C1y C    15.0071  -17.9300
            35  O1a O    16.1527  -16.4194
            36  O2x O    14.3097  -16.7142
            37  C1y C    14.0655  -17.4473
            38  C1y C    12.8439  -17.3816
            39  C1y C    12.4683  -18.1326
            40  N1a N    13.7080  -18.7464
            41  C1y C    11.8903  -16.9705
            42  C1b C    12.8320  -19.0086
            43  O1a O    11.1692  -18.1326
            44  O1a O    10.7104  -17.2923
            45  N1a N    11.7593  -19.6701
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9    10   5 1 #Up
            10    6  11 1
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 1
            18   13  19 1
            19   13  20 2
            20   14  21 1
            21   15  22 1
            22   15  23 1
            23   16  24 1
            24   16  25 1 #Down
            25   17  26 1
            26   21  27 1
            27   21  28 1
            28   22  29 1
            29   24  30 1 #Down
            30   26  31 1 #Up
            31   27  32 1
            32   28  33 1
            33   30  34 1
            34   31  35 1
            35   34  36 1
            36   34  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1
            40   38  41 1
            41   38  42 1
            42   39  43 1
            43   41  44 1
            44   42  45 1
            45    7  11 1
            46   22  27 1
            47   24  26 1
            48   39  41 1
///
ENTRY       C02726                      Compound
NAME        N4-Phosphoagmatine
FORMULA     C5H15N4O3P
MASS        210.0882
REACTION    R01417
ENZYME      2.7.3.10
DBLINKS     PubChem: 5688
            ChEBI: 17358
            3DMET: B00492
            NIKKAJI: J2.739.719K
ATOM        13
            1   P1b P    13.9286  -14.8009
            2   N1b N    15.8567  -14.8009
            3   O1c O    12.6552  -14.7813
            4   O1c O    13.9420  -13.4650
            5   O1c O    13.9286  -16.1680
            6   C1b C    17.0414  -14.1140
            7   C1b C    18.2260  -14.8009
            8   C1b C    19.4168  -14.1140
            9   C1b C    20.6014  -14.8009
            10  N1b N    21.7922  -14.1140
            11  C2c C    23.0468  -14.8009
            12  N1a N    24.2313  -14.1140
            13  N2a N    23.0468  -16.1680
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C02727                      Compound
NAME        N6-Acetyl-L-lysine
FORMULA     C8H16N2O3
MASS        188.1161
REACTION    R00454 R00458 R01620 R04029
PATHWAY     ko00310  Lysine degradation
ENZYME      2.3.1.32        2.3.1.-         2.6.1.65        2.6.1.-
            3.5.1.17
DBLINKS     CAS: 692-04-6
            PubChem: 5689
            ChEBI: 17752
            PDB-CCD: ALY
            3DMET: B01598
            NIKKAJI: J206.006J
ATOM        13
            1   C1a C     9.6600  -41.0900
            2   C5a C    10.8724  -41.7900
            3   N1b N    12.0849  -41.0900
            4   C1b C    13.2973  -41.7900
            5   C1b C    14.5097  -41.0900
            6   C1b C    15.7222  -41.7900
            7   C1b C    16.9346  -41.0900
            8   C1c C    18.1470  -41.7900
            9   C6a C    19.3595  -41.0900
            10  O6a O    20.5719  -41.7900
            11  O5a O    10.8724  -43.1898
            12  O6a O    19.3595  -39.6903
            13  N1a N    18.1470  -43.1899
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11    9  12 2
            12    8  13 1 #Up
///
ENTRY       C02728                      Compound
NAME        N6-Methyl-L-lysine
FORMULA     C7H16N2O2
MASS        160.1212
REACTION    R00612
ENZYME      1.5.3.4
DBLINKS     PubChem: 5690
            PDB-CCD: MLZ
            NIKKAJI: J80.069D
ATOM        11
            1   C1c C    20.9791  -14.9964
            2   C1b C    19.8992  -14.2562
            3   C6a C    22.2166  -14.5595
            4   N1a N    21.0275  -16.3674
            5   C1b C    18.6494  -14.7052
            6   O6a O    23.2965  -15.3239
            7   O6a O    22.2166  -13.2613
            8   C1b C    17.8061  -13.6920
            9   C1b C    16.5929  -14.1288
            10  N1b N    15.5830  -13.2977
            11  C1a C    14.1894  -13.8917
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
///
ENTRY       C02729                      Compound
NAME        O-Phosphoprotamine
REACTION    R03632
ENZYME      2.7.11.1
DBLINKS     PubChem: 5691
///
ENTRY       C02730                      Compound
NAME        2-Succinylbenzoate;
            o-Succinylbenzoate;
            Succinylbenzoate
FORMULA     C11H10O5
MASS        222.0528
REACTION    R04030 R04031 R05454
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.2.1.113       6.2.1.26
DBLINKS     PubChem: 5692
            ChEBI: 18325
            KNApSAcK: C00000743
            PDB-CCD: OSB
            3DMET: B00493
            NIKKAJI: J387.833C
ATOM        16
            1   C8y C    17.2179  -15.1263
            2   C8y C    17.2179  -13.7149
            3   C5a C    18.4304  -15.8194
            4   C8x C    15.9925  -15.8385
            5   C8x C    15.9925  -13.0158
            6   C6a C    18.4241  -13.0158
            7   C1b C    18.4241  -17.2179
            8   O5a O    19.6300  -15.1200
            9   C8x C    14.7864  -15.1263
            10  C8x C    14.7864  -13.7149
            11  O6a O    19.6300  -13.7149
            12  O6a O    18.4175  -11.6170
            13  C1b C    19.6366  -17.9173
            14  C6a C    20.8427  -17.2179
            15  O6a O    22.0487  -17.9236
            16  O6a O    20.8427  -15.8257
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16    9  10 1
///
ENTRY       C02732                      Compound
NAME        Peptide tryptophan
FORMULA     C12H11N3O2R2
REACTION    R04032
ENZYME      1.13.11.26
DBLINKS     PubChem: 5693
ATOM        19
            1   C1c C    25.9751  -22.0388
            2   C5a C    24.7646  -22.7405
            3   N1b N    25.9751  -20.6412
            4   C1b C    27.1854  -22.7405
            5   N1b N    23.5481  -22.0388
            6   O5a O    24.7646  -24.1382
            7   C5a C    24.7646  -19.9395
            8   C8y C    28.3959  -22.0388
            9   R   R    22.3376  -22.7405
            10  O5a O    23.5481  -20.6412
            11  R   R    24.7646  -18.5419
            12  C8x C    29.7001  -22.6168
            13  N4x N    30.6528  -21.5550
            14  C8y C    29.9374  -20.3208
            15  C8y C    28.5426  -20.6198
            16  C8x C    30.3677  -18.9886
            17  C8x C    29.4291  -17.9498
            18  C8x C    28.0342  -18.2488
            19  C8x C    27.6040  -19.5811
BOND        20
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15    8  15 1
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   15  19 1
///
ENTRY       C02733                      Compound
NAME        Peptidyl-L-alanine
FORMULA     C4H6N2O2R2
DBLINKS     PubChem: 5694
ATOM        10
            1   C1c C     0.1414   -0.2483
            2   C5a C    -0.5724   -0.6586
            3   N1b N     0.1414    0.5759
            4   C1a C     0.8586   -0.6586
            5   N1b N    -1.2862   -0.2483
            6   O5a O    -0.5724   -1.4862
            7   C5a C     0.8586    0.9897
            8   R   R    -2.0000   -0.6586
            9   O5a O     1.5724    0.5759
            10  R   R     0.8586    1.8138
BOND        9
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7  10 1
///
ENTRY       C02734                      Compound
NAME        Phenolic phosphate;
            Phenylphosphate
FORMULA     C6H7O4P
MASS        174.0082
REACTION    R05603 R05625
PATHWAY     ko00632  Benzoate degradation via CoA ligation
ENZYME      2.7.9.-         6.4.1.-
DBLINKS     CAS: 701-64-4
            PubChem: 5695
            ChEBI: 37548
            PDB-CCD: HPS
            3DMET: B00494
            NIKKAJI: J32.914B
ATOM        11
            1   C8y C    28.8400  -17.6498
            2   O2b O    28.8400  -16.2594
            3   C8x C    27.6354  -18.3481
            4   C8x C    30.0638  -18.3481
            5   P1b P    28.8272  -14.8626
            6   C8x C    27.6354  -19.7577
            7   C8x C    30.0638  -19.7577
            8   O1c O    28.8272  -13.4722
            9   O1c O    27.4367  -14.8689
            10  O1c O    30.2239  -14.8561
            11  C8x C    28.8400  -20.4690
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  11 1
///
ENTRY       C02735                      Compound
NAME        Phenylethanolamine;
            2-Amino-1-phenylethanol
FORMULA     C8H11NO
MASS        137.0841
REACTION    R04033
ENZYME      2.1.1.28
DBLINKS     CAS: 7568-93-6
            PubChem: 5696
            ChEBI: 16343
            NIKKAJI: J41.855B
ATOM        10
            1   C8y C    17.8166  -14.4127
            2   C1c C    17.8166  -13.0224
            3   C8x C    16.6121  -15.1111
            4   C8x C    19.0402  -15.1111
            5   C1b C    19.0209  -12.3242
            6   O1a O    16.6056  -12.3305
            7   C8x C    16.6121  -16.5205
            8   C8x C    19.0402  -16.5205
            9   N1a N    20.2254  -13.0161
            10  C8x C    17.8166  -17.2315
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    8  10 1
///
ENTRY       C02736                      Compound
NAME        Phosphatidyl ester
FORMULA     C5H6O8PR3
DBLINKS     PubChem: 5697
ATOM        17
            1   P1b P     1.4862   -0.5069
            2   O2b O     0.6655   -0.5103
            3   O2b O     2.3103   -0.5069
            4   O1c O     1.4793    0.3172
            5   O1c O     1.4793   -1.3310
            6   C1b C    -0.0517   -0.9241
            7   R   R     3.1345   -0.5069
            8   C1c C    -0.7655   -0.5103
            9   O7a O    -1.4793   -0.9241
            10  C1b C    -0.7655    0.3138
            11  C7a C    -2.1931   -0.5103
            12  O7a O    -0.0517    0.7276
            13  O6a O    -2.1931    0.3138
            14  R   R    -2.9069   -0.9241
            15  C7a C    -0.0517    1.5517
            16  O6a O    -0.7655    1.9655
            17  R   R     0.6655    1.9655
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 2
            16   15  17 1
///
ENTRY       C02737                      Compound
NAME        Phosphatidylserine;
            Phosphatidyl-L-serine;
            1,2-Diacyl-sn-glycerol 3-phospho-L-serine;
            3-O-sn-Phosphatidyl-L-serine;
            O3-Phosphatidyl-L-serine
FORMULA     C8H12NO10PR2
REMARK
REACTION    R01800 R02055 R04034 R07376 R07377 R09035
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
            ko05140  Leishmaniasis
            ko05146  Amoebiasis
            ko05322  Systemic lupus erythematosus
ENZYME      2.3.1.-         2.7.8.8         3.1.1.32        4.1.1.65
DBLINKS     PubChem: 5698
            LIPIDMAPS: LMGP03010000
ATOM        22
            1   P1b P    26.0171  -17.2119
            2   O2b O    27.4156  -17.2119
            3   O2b O    24.6189  -17.2119
            4   O1c O    26.0114  -18.6102
            5   O1c O    26.0114  -15.8077
            6   C1b C    28.6325  -16.5098
            7   C1b C    23.2206  -17.2119
            8   C1c C    29.8436  -17.2119
            9   C1c C    23.2264  -15.8077
            10  C6a C    31.0548  -16.5098
            11  N1a N    29.8436  -18.6102
            12  O7a O    21.8281  -15.8018
            13  C1b C    23.2323  -14.4093
            14  O6a O    32.2659  -17.2119
            15  O6a O    31.0548  -15.1114
            16  C7a C    20.4239  -15.7960
            17  O7a O    24.6306  -14.4093
            18  O6a O    20.4179  -14.3976
            19  R   R    19.0256  -15.7960
            20  C7a C    26.0348  -14.4093
            21  O6a O    26.0231  -13.0110
            22  R   R    27.4331  -14.4093
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   13  17 1
            17   16  18 2
            18   16  19 1
            19   17  20 1
            20   20  21 2
            21   20  22 1
///
ENTRY       C02739                      Compound
NAME        1-(5-Phospho-D-ribosyl)-ATP;
            Phosphoribosyl-ATP;
            N1-(5-Phospho-D-ribosyl)-ATP;
            1-(5-Phosphoribosyl)-ATP
FORMULA     C15H25N5O20P4
MASS        719.0043
REACTION    R01071 R04035
PATHWAY     ko00340  Histidine metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.2.17        3.6.1.31
DBLINKS     PubChem: 5699
            ChEBI: 18263
            KNApSAcK: C00007351
            3DMET: B04862
            NIKKAJI: J608.031F
ATOM        44
            1   C8y C    32.4562  -20.8252
            2   N4y N    33.7493  -21.2438
            3   C8y C    32.4624  -19.4634
            4   N5x N    31.2693  -21.5062
            5   C1y C    32.8872  -23.5239
            6   C8x C    34.5426  -20.1444
            7   C8y C    31.2818  -18.7701
            8   N5x N    33.7555  -19.0575
            9   C8x C    30.0699  -20.8127
            10  O2x O    31.7628  -22.7118
            11  C1y C    32.4749  -24.7983
            12  N4y N    30.0699  -19.4073
            13  N2a N    31.2880  -17.4082
            14  C1y C    30.6633  -23.4989
            15  C1y C    31.0943  -24.7983
            16  O1a O    33.2807  -25.8914
            17  C1y C    28.1271  -18.6326
            18  C1b C    29.3702  -23.0991
            19  O1a O    30.3135  -25.9039
            20  O2x O    27.0215  -17.8394
            21  C1y C    27.7087  -19.9319
            22  O2b O    28.0146  -23.0991
            23  C1y C    25.9346  -18.6326
            24  C1y C    26.3469  -19.9319
            25  O1a O    28.5083  -21.0313
            26  P1b P    26.6529  -23.0991
            27  C1b C    24.6415  -18.2078
            28  O1a O    25.5409  -21.0252
            29  O2c O    25.2973  -23.0991
            30  O1c O    26.6529  -24.4608
            31  O1c O    26.6529  -21.7435
            32  O2b O    23.2795  -18.2017
            33  P1b P    23.9355  -23.0991
            34  P1b P    21.9178  -18.2017
            35  O2c O    22.5799  -23.0991
            36  O1c O    23.9355  -24.4608
            37  O1c O    23.9355  -21.7435
            38  O1c O    20.5622  -18.2017
            39  O1c O    21.9178  -16.8461
            40  O1c O    21.9178  -19.5634
            41  P1b P    21.2120  -23.0991
            42  O1c O    19.8501  -23.0991
            43  O1c O    21.2057  -24.4608
            44  O1c O    21.2120  -21.7435
BOND        47
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   17  12 1 #Up
            17   14  18 1 #Up
            18   15  19 1 #Down
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1 #Down
            25   22  26 1
            26   23  27 1 #Up
            27   24  28 1 #Down
            28   26  29 1
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   32  34 1
            34   33  35 1
            35   33  36 1
            36   33  37 2
            37   34  38 1
            38   34  39 1
            39   34  40 2
            40   35  41 1
            41   41  42 1
            42   41  43 1
            43   41  44 2
            44    6   8 2
            45    9  12 1
            46   14  15 1
            47   23  24 1
///
ENTRY       C02740                      Compound
NAME        Photinus luciferin;
            (S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4-
            carboxylic acid;
            (S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic
            acid;
            Firefly luciferin
FORMULA     C11H8N2O3S2
MASS        279.9976
REACTION    R04036
ENZYME      1.13.12.7
DBLINKS     CAS: 2591-17-5
            PubChem: 5700
            ChEBI: 17165
            NIKKAJI: J7.623F
ATOM        18
            1   C8x C    17.6832  -16.8574
            2   C8y C    17.6832  -15.4531
            3   C8x C    18.8769  -14.7509
            4   C8y C    20.1409  -15.4531
            5   C8y C    20.1409  -16.8574
            6   C8x C    18.8769  -17.5596
            7   S2x S    21.4750  -15.0317
            8   C8y C    22.2475  -16.1552
            9   N5x N    21.4750  -17.2788
            10  C2y C    23.6519  -16.1552
            11  N2x N    24.4847  -17.3013
            12  C1y C    25.8321  -16.8635
            13  C1x C    25.8320  -15.4468
            14  S2x S    24.4846  -15.0090
            15  O1a O    16.4954  -14.7738
            16  C6a C    26.9664  -17.6876
            17  O6a O    28.2234  -17.1282
            18  O6a O    26.8177  -19.1037
BOND        20
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 1
            18   12  16 1 #Down
            19   16  17 1
            20   16  18 2
///
ENTRY       C02741                      Compound
NAME        Phosphoribosyl-AMP;
            N1-(5-Phospho-D-ribosyl)-AMP;
            1-(5-Phosphoribosyl)-AMP
FORMULA     C15H23N5O14P2
MASS        559.0717
REACTION    R04035 R04037
PATHWAY     ko00340  Histidine metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      3.5.4.19        3.6.1.31
DBLINKS     PubChem: 5701
            ChEBI: 18374
            KNApSAcK: C00007241
            3DMET: B04863
ATOM        36
            1   C8y C    32.1165  -20.8510
            2   N4y N    33.4132  -21.2771
            3   C8y C    32.1228  -19.4854
            4   N5x N    30.9199  -21.5340
            5   C1y C    32.5488  -23.5575
            6   C8x C    34.2090  -20.1683
            7   C8y C    30.9388  -18.7901
            8   N5x N    33.4197  -19.0782
            9   C8x C    29.7233  -20.8449
            10  O2x O    31.4212  -22.7431
            11  C1y C    32.1353  -24.8354
            12  N4y N    29.7233  -19.4291
            13  N2a N    30.9450  -17.4242
            14  C1y C    30.3185  -23.5387
            15  C1y C    30.7508  -24.8354
            16  O1a O    32.9434  -25.7906
            17  C1y C    27.7751  -18.6522
            18  C1b C    29.0217  -23.1379
            19  O1a O    29.9677  -25.8031
            20  O2x O    26.6661  -17.8567
            21  C1y C    27.3551  -19.9552
            22  O2b O    27.6560  -23.1379
            23  C1y C    25.5698  -18.6522
            24  C1y C    25.9833  -19.9552
            25  O1a O    28.0865  -20.9165
            26  P1b P    26.2965  -23.1379
            27  C1b C    24.2792  -18.2261
            28  O1a O    25.1814  -20.9165
            29  O1c O    24.9309  -23.1379
            30  O1c O    26.2965  -24.4972
            31  O1c O    26.2965  -21.7720
            32  O2b O    22.9135  -18.2200
            33  P1b P    21.5478  -18.2200
            34  O1c O    20.1883  -18.2200
            35  O1c O    21.5478  -16.8605
            36  O1c O    21.5478  -19.5857
BOND        39
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   17  12 1 #Up
            17   14  18 1 #Up
            18   15  19 1 #Down
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1 #Down
            25   22  26 1
            26   23  27 1 #Up
            27   24  28 1 #Down
            28   26  29 1
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36    6   8 2
            37    9  12 1
            38   14  15 1
            39   23  24 1
///
ENTRY       C02743                      Compound
NAME        Protein L-cysteine
FORMULA     C4H6N2O2SR2
REACTION    R04314 R08602
ENZYME      2.1.1.63        3.1.2.22
DBLINKS     PubChem: 5703
ATOM        11
            1   C1c C     0.0000   -0.2241
            2   C5a C    -0.7138   -0.6379
            3   N1b N     0.0000    0.6000
            4   C1b C     0.7138   -0.6379
            5   N1b N    -1.4276   -0.2241
            6   O5a O    -0.7138   -1.4621
            7   C5a C     0.7138    1.0138
            8   S1a S     1.4276   -0.2241
            9   R   R    -2.1448   -0.6379
            10  O5a O     1.4276    0.6000
            11  R   R     0.7138    1.8379
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C02744                      Compound
NAME        Psychosine sulfate
FORMULA     C24H47NO10S
MASS        541.2921
REMARK
REACTION    R03700
ENZYME      2.8.2.13
DBLINKS     PubChem: 5704
            ChEBI: 17507
            NIKKAJI: J2.739.742E
ATOM        36
            1   C1y C    20.0043  -21.6884
            2   O2x O    18.7763  -20.9879
            3   C1y C    20.0043  -23.0975
            4   O2a O    21.2157  -20.9879
            5   C1y C    17.5733  -21.6884
            6   C1y C    18.7763  -23.7899
            7   O1a O    21.2157  -23.7899
            8   C1b C    21.2157  -19.5951
            9   C1y C    17.5733  -23.0975
            10  C1b C    16.3699  -20.9879
            11  O1a O    18.7763  -25.1908
            12  C1c C    22.4355  -18.8946
            13  O1a O    16.3699  -23.7899
            14  O2a O    15.2988  -21.8944
            15  C1c C    23.6386  -19.5951
            16  N1a N    22.4355  -17.4937
            17  S4a S    13.8813  -21.8861
            18  C2b C    24.8584  -18.8946
            19  O1a O    23.6386  -20.9879
            20  O1d O    13.8813  -20.4935
            21  O1d O    12.4885  -21.8861
            22  O1d O    13.8813  -23.2873
            23  C2b C    26.0699  -19.5951
            24  C1b C    27.2813  -18.8946
            25  C1b C    28.4927  -19.5951
            26  C1b C    29.7042  -18.8946
            27  C1b C    30.9238  -19.5951
            28  C1b C    32.1268  -18.8946
            29  C1b C    33.3383  -19.5951
            30  C1b C    34.5416  -18.8946
            31  C1b C    35.7695  -19.5951
            32  C1b C    36.9810  -18.8946
            33  C1b C    38.1841  -19.5951
            34  C1b C    39.3955  -18.8946
            35  C1b C    40.6153  -19.5951
            36  C1a C    41.8267  -18.8865
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   12  15 1
            15   12  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   17  20 1
            20   17  21 2
            21   17  22 2
            22   18  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36    6   9 1
///
ENTRY       C02745                      Compound
NAME        Reduced flavodoxin
REACTION    R05186
ENZYME      1.19.6.1
DBLINKS     PubChem: 5705
///
ENTRY       C02747                      Compound
NAME        Reduced-(S)-usnate
FORMULA     C18H18O7
MASS        346.1053
DBLINKS     PubChem: 5706
            NIKKAJI: J2.739.748D
ATOM        25
            1   C1z C    19.0101  -13.7295
            2   C8y C    16.6402  -13.7295
            3   C1y C    19.0101  -15.0981
            4   C5x C    20.1856  -13.0577
            5   C1a C    18.3197  -12.5478
            6   C8y C    16.6402  -15.0981
            7   C8y C    15.4585  -13.0516
            8   O2x O    17.8282  -15.7823
            9   C2x C    20.2044  -15.7823
            10  C1y C    21.3924  -13.7170
            11  O5x O    20.1919  -11.6832
            12  C8y C    15.4585  -15.7884
            13  C8y C    14.2828  -13.7295
            14  O1a O    15.4522  -11.7018
            15  C2y C    21.3987  -15.1042
            16  C5a C    22.5618  -13.0392
            17  C8y C    14.2828  -15.0981
            18  C5a C    15.4522  -17.1382
            19  C1a C    13.1135  -13.0516
            20  O1a O    22.5743  -15.7759
            21  C1a C    23.7312  -13.7109
            22  O5a O    22.5555  -11.6832
            23  O1a O    13.1072  -15.7698
            24  C1a C    14.3466  -17.8163
            25  O5a O    16.6216  -17.8224
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25    6   8 1
            26   10  15 1
            27   13  17 1
///
ENTRY       C02749                      Compound
NAME        S-Alkyl-L-cysteine
FORMULA     C3H6NO2SR
REACTION    R02953
ENZYME      4.4.1.6
DBLINKS     PubChem: 5707
            ChEBI: 47915
ATOM        8
            1   C1c C    18.9223  -14.9959
            2   C1b C    17.7734  -14.2149
            3   C6a C    20.2454  -14.5312
            4   N1a N    18.9094  -16.4352
            5   S2a S    16.6570  -15.0281
            6   O6a O    21.3879  -15.3444
            7   O6a O    20.2454  -13.1500
            8   R   R    15.3726  -14.4602
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
///
ENTRY       C02750                      Compound
NAME        Sinapoyltartronate
FORMULA     C14H14O9
MASS        326.0638
REACTION    R03965
ENZYME      2.3.1.106
DBLINKS     PubChem: 5708
            ChEBI: 16210
            3DMET: B00495
            NIKKAJI: J2.739.777H
ATOM        23
            1   C8y C    19.6721  -15.1133
            2   C8x C    19.6401  -16.5805
            3   C8x C    20.8829  -14.4021
            4   C2b C    18.4613  -14.4277
            5   C8y C    20.8957  -17.2146
            6   C8y C    22.1067  -15.1070
            7   C2b C    18.4548  -13.0311
            8   C8y C    22.1195  -16.3947
            9   O2a O    20.9594  -18.5349
            10  O2a O    23.3110  -14.4021
            11  C7a C    17.2440  -12.3393
            12  O1a O    23.3175  -17.2211
            13  C1a C    19.6786  -19.2268
            14  C1a C    24.5155  -15.0942
            15  O7a O    16.0332  -13.0377
            16  O6a O    17.2440  -11.0890
            17  C1c C    14.8287  -12.3393
            18  C6a C    13.6179  -13.0377
            19  C6a C    14.8287  -10.9490
            20  O6a O    13.6242  -14.4343
            21  O6a O    12.4134  -12.3393
            22  O6a O    13.6179  -10.2571
            23  O6a O    16.0332  -10.2571
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   15  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23    6   8 1
///
ENTRY       C02752                      Compound
NAME        Triacetate lactone;
            4-Hydroxy-6-methyl-2-pyrone
FORMULA     C6H6O3
MASS        126.0317
REACTION    R03702 R06510
ENZYME      3.1.1.38
DBLINKS     CAS: 675-10-5
            PubChem: 5709
            ChEBI: 16458
            NIKKAJI: J86H
ATOM        9
            1   C8y C    18.4037  -14.0684
            2   C8x C    17.2005  -14.7661
            3   C8x C    19.6260  -14.7661
            4   O1a O    18.4037  -12.6796
            5   C8y C    17.2005  -16.1739
            6   C8y C    19.6260  -16.1739
            7   O7x O    18.4037  -16.8844
            8   C1a C    16.0608  -16.8651
            9   O6a O    20.8355  -16.8651
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 2
            9     6   7 1
///
ENTRY       C02753                      Compound
NAME        D-Xylono-1,4-lactone
FORMULA     C5H8O5
MASS        148.0372
REACTION    R02428
ENZYME      3.1.1.68
DBLINKS     CAS: 15384-37-9
            PubChem: 5710
            NIKKAJI: J967.575B
ATOM        10
            1   C1y C    -0.4310    0.3759
            2   C1y C    -0.2000   -0.3966
            3   O7x O     0.2138    0.8517
            4   C1b C    -1.2379    0.6448
            5   C1y C     0.5897   -0.3966
            6   O1a O    -0.7172   -1.0655
            7   C7x C     0.8862    0.3759
            8   O1a O    -1.8621    0.1069
            9   O1a O     1.0759   -1.1103
            10  O6a O     1.6862    0.6172
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 2
            10    5   7 1
///
ENTRY       C02754                      Compound
NAME        Yeast cytochrome c
DBLINKS     PubChem: 5711
///
ENTRY       C02755                      Compound
NAME        [Glu(-Cys)]n+1-Gly
FORMULA     C10H17N3O6S(C8H12N2O4S)n
REACTION    R03956
ENZYME      2.3.2.15
DBLINKS     PubChem: 5712
ATOM        35
            1   N1a N    10.7100  -20.8600
            2   C1c C    11.9000  -21.5600
            3   C1b C    13.1600  -20.8600
            4   C1b C    14.3500  -21.5600
            5   C5a C    15.5400  -20.8600
            6   N1b N    16.8000  -21.5600
            7   C1c C    17.9900  -20.8600
            8   C5a C    19.1800  -21.5600
            9   O5a O    19.1800  -22.9600
            10  C1b C    17.9900  -19.4600
            11  O5a O    15.5400  -19.4600
            12  S1a S    19.1800  -18.7600
            13  C6a C    11.9000  -22.9600
            14  O6a O    10.7100  -23.6600
            15  O6a O    13.1600  -23.6600
            16  N1b N    21.4200  -20.8600
            17  C1c C    22.6100  -21.5600
            18  C1b C    23.8700  -20.8600
            19  C1b C    25.0600  -21.5600
            20  C5a C    26.2500  -20.8600
            21  N1b N    27.5100  -21.5600
            22  C1c C    28.7000  -20.8600
            23  C5a C    29.8900  -21.5600
            24  N1b N    31.1500  -20.8600
            25  C1b C    32.3400  -21.5600
            26  C6a C    33.5300  -20.8600
            27  O6a O    34.7200  -21.5600
            28  O6a O    33.5300  -19.4600
            29  O5a O    29.8900  -22.9600
            30  C1b C    28.7000  -19.4600
            31  O5a O    26.2500  -19.4600
            32  S1a S    29.8900  -18.7600
            33  C6a C    22.6100  -22.9600
            34  O6a O    21.4200  -23.6600
            35  O6a O    23.8700  -23.6600
BOND        34
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     7  10 1 #Up
            10    5  11 2
            11   10  12 1
            12    2  13 1
            13   13  14 2
            14   13  15 1
            15   17  16 1 #Up
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   26  28 2
            27   23  29 2
            28   22  30 1 #Up
            29   20  31 2
            30   30  32 1
            31   17  33 1
            32   33  34 2
            33   33  35 1
            34   16   8 1
BRACKET     1    20.8600  -23.9400   20.8600  -19.3900
            1    30.1000  -19.3900   30.1000  -23.9400
            1  n
  ORIGINAL  1   16  17  18  19  20  21  22  23  29  30  31  32  33  34  35
  REPEAT    1
///
ENTRY       C02756                      Compound
NAME        [Xanthine oxidase]
COMMENT     Xanthine oxidase (ec 1.17.3.2) is converted from Xanthine
            dehydrogenase (ec 1.17.1.4) by enzyme-thiol transhydrogenase (ec
            1.8.4.7)
REACTION    R04039
ENZYME      1.8.4.7
DBLINKS     CAS: 9002-17-9
            PubChem: 5713
///
ENTRY       C02757                      Compound
NAME        alpha-L-Rhamnoside
FORMULA     C6H11O5R
DBLINKS     PubChem: 5714
            ChEBI: 27848
ATOM        12
            1   C1y C    24.9262  -17.7419
            2   C1y C    24.9262  -19.1517
            3   O2x O    23.7022  -17.0433
            4   O2a O    26.1310  -17.0370
            5   C1y C    23.7022  -19.8631
            6   O1a O    26.1310  -19.8437
            7   C1y C    22.4974  -17.7419
            8   R   R    27.3420  -17.7354
            9   C1y C    22.4974  -19.1517
            10  O1a O    23.6957  -21.2535
            11  C1a C    21.2863  -17.0433
            12  O1a O    21.2863  -19.8374
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Down
            11    9  12 1 #Up
            12    7   9 1
///
ENTRY       C02758            Peptide   Compound
NAME        alpha-Melanotropin;
            alpha-Melanocyte-stimulating hormone;
            alpha-Intermedin;
            alpha-MSH
SEQUENCE    Acetyl-Ser Tyr Ser Met Glu His Phe Arg Trp Gly Lys Pro Val
  ORGANISM  Human [HSA:5443]
REMARK
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
DBLINKS     CAS: 581-05-5
            PubChem: 5715
            NIKKAJI: J253.631E
///
ENTRY       C02759                      Compound
NAME        alpha-Pinene-oxide
FORMULA     C10H16O
MASS        152.1201
REMARK
REACTION    R04040 R06406
PATHWAY     ko00903  Limonene and pinene degradation
ENZYME      1.14.13.-       5.5.1.10
DBLINKS     CAS: 72936-74-4
            PubChem: 5716
            ChEBI: 29060
            LIPIDMAPS: LMPR0102120007
            3DMET: B04864
            NIKKAJI: J909.024J
ATOM        11
            1   C1y C    17.8017  -14.1216
            2   C1z C    19.0118  -13.4199
            3   C1z C    17.8017  -15.5375
            4   C1x C    18.9860  -14.7974
            5   C1y C    20.2411  -14.1216
            6   O2x O    20.2347  -12.7892
            7   C1a C    17.8855  -12.5897
            8   C1y C    19.0118  -16.2520
            9   C1a C    16.5853  -14.8359
            10  C1a C    17.8017  -16.9342
            11  C1x C    20.2411  -15.5375
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1
            10    5  11 1
            11    8   4 1 #Down
            12    5   6 1
            13    8  11 1
///
ENTRY       C02761                      Compound
NAME        beta-L-Arabinoside
FORMULA     C5H9O5R
REACTION    R01760
ENZYME      3.2.1.88
DBLINKS     PubChem: 5717
            ChEBI: 28079
ATOM        11
            1   C1y C    22.6824  -14.7952
            2   C1y C    22.6889  -16.1868
            3   O2x O    21.4869  -14.0993
            4   O2a O    23.8717  -14.1056
            5   C1y C    21.5058  -16.8826
            6   O1a O    23.8844  -16.8700
            7   C1x C    20.2849  -14.8078
            8   R   R    25.2192  -14.9215
            9   C1y C    20.2914  -16.1995
            10  O1a O    21.5122  -18.2554
            11  O1a O    19.1083  -16.8953
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1 #Up
            11    7   9 1
///
ENTRY       C02762                      Compound
NAME        beta-Limit dextrin
FORMULA     (C12H20O10)n
DBLINKS     PubChem: 5718
            ChEBI: 28560
ATOM        24
            1   C1y C    37.6705  -23.1299
            2   C1y C    37.6705  -21.7776
            3   O2a O    36.5107  -23.7943
            4   C1y C    38.8304  -23.8176
            5   O2x O    38.8304  -21.1073
            6   C1b C    36.5164  -21.1073
            7   C1y C    35.3508  -24.4704
            8   C1y C    40.0077  -23.1299
            9   O1a O    38.8304  -25.1582
            10  C1y C    40.0077  -21.7776
            11  O1a O    35.3041  -21.8010
            12  O2x O    34.1676  -23.8000
            13  C1y C    35.3508  -25.8284
            14  O1a O    41.1792  -23.8000
            15  O1a O    41.1677  -21.1015
            16  C1y C    33.0018  -24.4704
            17  C1y C    34.1676  -26.5104
            18  O1a O    36.5107  -26.4928
            19  Z   *    44.5785  -21.1015
            20  C1x C    33.0018  -25.8284
            21  C1b C    31.8420  -23.8000
            22  O1a O    34.1617  -27.8626
            23  Z   *    30.3020  -27.4728
            24  O1a O    30.6354  -24.4937
BOND        25
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   20  23 1 #Down
            23   21  24 1
            24    8  10 1
            25   17  20 1
BRACKET     1    31.9200  -27.7900   31.9200  -25.5500
            1    42.7700  -20.1600   42.7700  -22.4000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  20  21  22  24
  REPEAT    1
///
ENTRY       C02763                      Compound
NAME        2-Hydroxy-3-phenylpropenoate;
            enol-Phenylpyruvate;
            enol-Phenylpyruvic acid;
            enol-alpha-Ketohydrocinnamic acid
FORMULA     C9H8O3
MASS        164.0473
REACTION    R01378
PATHWAY     ko00360  Phenylalanine metabolism
ENZYME      5.3.2.1
DBLINKS     PubChem: 5719
            ChEBI: 32815
            3DMET: B00496
            NIKKAJI: J899.575C
ATOM        12
            1   C8y C    30.0227  -16.9080
            2   C8x C    30.0256  -18.3045
            3   C8x C    31.2428  -16.1950
            4   C8x C    31.2501  -19.0111
            5   C8x C    32.4673  -16.9016
            6   C8x C    32.4718  -18.3211
            7   C2b C    28.8220  -16.2206
            8   C2c C    27.6288  -16.9155
            9   C6a C    26.4304  -16.2295
            10  O6a O    25.2448  -16.9199
            11  O1a O    27.6339  -18.3227
            12  O6a O    26.4949  -14.8137
BOND        12
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    8  11 1
            12    9  12 2
///
ENTRY       C02764                      Compound
NAME        tRNA pseudouridine
FORMULA     C9H13N2O9P(C5H8O6PR)n(C5H8O6PR)n
REACTION    R03020
ENZYME      5.4.99.12
DBLINKS     PubChem: 5720
ATOM        47
            1   C1y C    18.3400  -23.3100
            2   C1y C    19.7400  -23.3100
            3   C1y C    20.1600  -21.9800
            4   C1y C    19.0400  -21.1400
            5   O2x O    17.9200  -21.9800
            6   O2b O    20.7200  -24.2900
            7   C1b C    17.1500  -24.0100
            8   R   R    18.3400  -19.9500
            9   O2b O    15.7500  -24.0100
            10  P1b P    14.3500  -24.0100
            11  O1c O    14.3500  -25.4100
            12  O1c O    14.3500  -22.6100
            13  O1c O    12.9500  -24.0100
            14  C1y C    27.6500  -23.5900
            15  C1y C    29.0500  -23.5900
            16  C1y C    29.4700  -22.2600
            17  C1y C    28.3500  -21.4200
            18  O2x O    27.2300  -22.2600
            19  O2b O    29.8200  -24.4300
            20  C1b C    26.4600  -24.2900
            21  O2b O    25.0600  -24.2900
            22  P1b P    23.6600  -24.2900
            23  O1c O    23.6600  -25.6900
            24  O1c O    23.6600  -22.8900
            25  C1y C    36.3300  -23.7300
            26  C1y C    37.7300  -23.7300
            27  C1y C    38.1500  -22.4000
            28  C1y C    37.0300  -21.5600
            29  O2x O    35.9100  -22.4000
            30  O1a O    38.7100  -24.7100
            31  C1b C    35.1400  -24.4300
            32  R   R    36.3300  -20.3700
            33  O2b O    33.7400  -24.4300
            34  P1b P    32.3400  -24.4300
            35  O1c O    32.3400  -25.8300
            36  O1c O    32.3400  -23.0300
            37  O1a O    21.1499  -20.9901
            38  O1a O    30.4599  -21.2701
            39  O1a O    39.1399  -21.4101
            40  N4x N    26.5300  -17.7800
            41  C8x C    26.5300  -19.1800
            42  C8y C    27.7424  -19.8800
            43  C8y C    28.9549  -19.1800
            44  N4x N    28.9549  -17.7800
            45  C8y C    27.7424  -17.0800
            46  O5x O    30.1673  -19.8800
            47  O5x O    27.7424  -15.6800
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39    3  37 1 #Down
            40   16  38 1 #Down
            41   27  39 1 #Down
            42   40  41 1
            43   41  42 2
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   40  45 1
            48   43  46 2
            49   45  47 2
            50   17  42 1 #Up
BRACKET     1    14.0000  -26.6700   14.0000  -19.3200
            1    22.1200  -19.3200   22.1200  -26.6700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  38
  REPEAT    1
            2    31.9900  -27.0900   31.9900  -19.7400
            2    40.1100  -19.7400   40.1100  -27.0900
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  40
  REPEAT    2
///
ENTRY       C02765                      Compound
NAME        (+)-Pseudoephedrine;
            Pseudoephedrine
FORMULA     C10H15NO
MASS        165.1154
REMARK      Same as: D08449
REACTION    R08465
PATHWAY     ko00360  Phenylalanine metabolism
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
ENZYME      2.1.1.-
DBLINKS     CAS: 90-82-4
            PubChem: 5721
            ChEBI: 51209
            NIKKAJI: J10.171K
ATOM        12
            1   C8x C    24.0100  -21.1400
            2   C8x C    24.0100  -22.5400
            3   C8x C    25.2000  -23.2400
            4   C8x C    26.3900  -22.5400
            5   C8y C    26.3900  -21.1400
            6   C8x C    25.2000  -20.4400
            7   C1c C    27.6500  -20.4400
            8   C1c C    28.8400  -21.1400
            9   O1a O    27.6500  -19.0400
            10  N1b N    30.0300  -20.4400
            11  C1a C    28.8400  -22.5400
            12  C1a C    31.2200  -21.1400
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1 #Down
            10    8  10 1
            11    8  11 1 #Up
            12   10  12 1
///
ENTRY       C02766                      Compound
NAME        (+)-Ureidoglycolate;
            (R)-Ureidoglycolate
FORMULA     C3H6N2O4
MASS        134.0328
DBLINKS     CAS: 103192-53-6
            PubChem: 5722
            ChEBI: 28785
            KNApSAcK: C00007465
            NIKKAJI: J1.344.911B
ATOM        9
            1   C1c C    11.2772   -6.2652
            2   N1b N    12.0002   -6.6782
            3   C6a C    11.2841   -5.4355
            4   O1a O    10.5580   -6.6791
            5   C5a C    12.7161   -6.2561
            6   O6a O    12.0033   -5.0258
            7   O6a O    10.5682   -5.0149
            8   N1a N    12.7109   -5.4287
            9   O5a O    13.4377   -6.6651
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C02768                      Compound
NAME        (Glycerophosphate)n;
            (Glycerophosphate)n+1;
            Poly(glycerol phosphate)
FORMULA     C3H9O6P(C3H7O5P)n
REACTION    R04041 R04042
ENZYME      2.4.1.52        2.7.8.12
DBLINKS     PubChem: 5723
            ChEBI: 15943
ATOM        19
            1   O1a O     8.4700  -16.3100
            2   C1b C     9.6824  -15.6100
            3   C1c C    10.8949  -16.3100
            4   C1b C    12.1073  -15.6100
            5   O2b O    13.3197  -16.3100
            6   O1a O    10.8949  -17.7100
            7   P1b P    14.7197  -16.3100
            8   O1c O    14.7197  -17.7100
            9   O1c O    14.7197  -14.9100
            10  O2b O    16.1197  -16.3100
            11  C1b C    17.3124  -15.6100
            12  C1c C    18.5249  -16.3100
            13  C1b C    19.7373  -15.6100
            14  O2b O    20.9497  -16.3100
            15  O1a O    18.5249  -17.7100
            16  P1b P    22.3497  -16.3100
            17  O1c O    22.3497  -17.7100
            18  O1c O    23.7497  -16.3100
            19  O1c O    22.3497  -14.9100
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 2
            8     7   9 1
            9     7  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 2
            17   16  18 1
            18   16  19 1
BRACKET     1    15.6800  -18.3400   15.6800  -14.2800
            1    22.6800  -14.2100   22.6800  -18.2000
            1  n
  ORIGINAL  1   10  11  12  13  14  15  16  17  19
  REPEAT    1
///
ENTRY       C02771                      Compound
NAME        1,2-Dihydrosantonin;
            1,2-Dihydro-alpha-santonin
FORMULA     C15H20O3
MASS        248.1412
REMARK
REACTION    R03882 R03883
ENZYME      1.3.1.47
DBLINKS     CAS: 18409-93-3
            PubChem: 5724
            ChEBI: 16850
            LIPIDMAPS: LMPR0103190002
            3DMET: B04865
            NIKKAJI: J2.737.940K
ATOM        18
            1   C1y C    37.9243  -23.4122
            2   C2y C    36.7597  -22.7450
            3   C1y C    39.0886  -22.7450
            4   O7x O    37.9424  -24.7951
            5   C1z C    36.7597  -21.4106
            6   C2y C    35.6013  -23.4183
            7   C1x C    39.0767  -21.3984
            8   C1y C    40.2412  -23.4425
            9   C7x C    40.2024  -24.7951
            10  C1x C    37.9121  -20.7313
            11  C1x C    35.6013  -20.7494
            12  C1a C    36.7416  -19.9498
            13  C5x C    34.4548  -22.7450
            14  C1a C    35.5951  -24.8039
            15  C1a C    41.3876  -22.7814
            16  O6a O    41.4195  -25.5785
            17  C1x C    34.4548  -21.4106
            18  O5x O    33.3145  -23.3941
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    6  14 1
            14    8  15 1 #Down
            15    9  16 2
            16   11  17 1
            17   13  18 2
            18    7  10 1
            19    8   9 1
            20   13  17 1
///
ENTRY       C02773                      Compound
NAME        1-Alkyl-sn-glycerol;
            1-O-Alkyl-sn-glycerol
FORMULA     C3H7O3R
REMARK
REACTION    R04043 R04044 R04126
PATHWAY     ko00565  Ether lipid metabolism
ENZYME      1.14.16.5       2.7.1.93        3.1.1.71
DBLINKS     PubChem: 5725
            ChEBI: 15850
ATOM        7
            1   C1c C    26.5347  -21.3395
            2   C1b C    26.5347  -19.9426
            3   C1b C    27.7513  -22.0412
            4   O1a O    25.3245  -22.0412
            5   O2a O    27.7513  -19.2411
            6   O1a O    27.7513  -23.4378
            7   R   R    28.9615  -19.9426
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     5   7 1
///
ENTRY       C02774                      Compound
NAME        10-Hydroxydecanoic acid;
            10-Hydroxydecanoate
FORMULA     C10H20O3
MASS        188.1412
REMARK
REACTION    R03886
ENZYME      1.1.1.66
DBLINKS     CAS: 1679-53-4
            PubChem: 5726
            ChEBI: 17409
            LipidBank: DFA0299
            3DMET: B01599
            NIKKAJI: J195.322B
ATOM        13
            1   C1b C    19.0169  -15.1173
            2   C1b C    17.8051  -15.8134
            3   C1b C    20.2288  -15.8134
            4   C1b C    16.5869  -15.1173
            5   C1b C    21.4469  -15.1173
            6   C1b C    15.3751  -15.8134
            7   C1b C    22.6588  -15.8134
            8   C1b C    14.1633  -15.1173
            9   C6a C    23.8706  -15.1173
            10  C1b C    12.9451  -15.8134
            11  O6a O    25.0888  -15.8134
            12  O6a O    23.8706  -13.7122
            13  O1a O    11.7332  -15.1173
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
///
ENTRY       C02775                      Compound
NAME        2,3-Dihydroxyindole;
            Dihydroxyindole
FORMULA     C8H7NO2
MASS        149.0477
REACTION    R00983
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.13.11.23
DBLINKS     PubChem: 5727
            ChEBI: 17828
            3DMET: B01600
            NIKKAJI: J41.053E
ATOM        11
            1   C8x C    17.9900  -18.1300
            2   C8x C    17.9900  -19.5300
            3   C8x C    19.2024  -20.2300
            4   C8y C    20.4149  -19.5300
            5   C8y C    20.4149  -18.1300
            6   C8x C    19.2024  -17.4300
            7   N4x N    21.7464  -19.9626
            8   C8y C    22.5693  -18.8300
            9   C8y C    21.7464  -17.6974
            10  O1a O    22.1775  -16.3706
            11  O1a O    23.9400  -18.8300
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12    8  11 1
///
ENTRY       C02777                      Compound
NAME        2,5-Dioxopiperazine;
            Diketopiperazine;
            2,5-Diazacyclohexane-1,4-dione;
            2,5-Piperazinedione;
            Glycine anhydride
FORMULA     C4H6N2O2
MASS        114.0429
REACTION    R03810
ENZYME      3.5.2.13
DBLINKS     CAS: 106-57-0
            PubChem: 5728
            ChEBI: 16535
            KNApSAcK: C00014894
            3DMET: B00497
            NIKKAJI: J4.036C
ATOM        8
            1   C5x C    27.6315  -17.6434
            2   C1x C    27.6315  -16.2366
            3   N1x N    28.8337  -18.3532
            4   O5x O    26.4228  -18.3340
            5   N1x N    28.8337  -15.5395
            6   C1x C    30.0550  -17.6434
            7   C5x C    30.0550  -16.2366
            8   O5x O    31.2572  -15.5395
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 2
            8     6   7 1
///
ENTRY       C02778                      Compound
NAME        2-Acetamidofluorene;
            N-2-Fluorenylacetamide
FORMULA     C15H13NO
MASS        223.0997
REACTION    R04046 R04047
ENZYME      1.7.1.12
DBLINKS     CAS: 53-96-3
            PubChem: 5729
            ChEBI: 17356
            PDB-CCD: AFF
            NIKKAJI: J2.312D
ATOM        17
            1   C8y C    17.8515  -15.4801
            2   C8y C    15.5203  -15.4801
            3   C8y C    17.8515  -14.1306
            4   C8x C    19.0292  -16.1550
            5   C8y C    15.5203  -14.1306
            6   C8x C    14.3487  -16.1611
            7   C1x C    16.6859  -13.4497
            8   C8x C    19.0231  -13.4435
            9   C8x C    20.2131  -15.4801
            10  C8x C    14.3487  -13.4620
            11  C8x C    13.1893  -15.4801
            12  C8y C    20.2008  -14.1183
            13  C8x C    13.1893  -14.1306
            14  N1b N    21.3542  -13.4497
            15  C5a C    22.5837  -14.1122
            16  C1a C    23.7368  -13.4375
            17  O5a O    22.5898  -15.4434
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    8  12 2
            12   10  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    5   7 1
            18    9  12 1
            19   11  13 1
///
ENTRY       C02779                      Compound
NAME        2-Dehydro-D-glucose
FORMULA     C6H10O6
MASS        178.0477
REACTION    R00302 R04048
ENZYME      1.1.3.10        1.1.3.-
DBLINKS     PubChem: 5730
            ChEBI: 16609
            PDB-CCD: KBG
            3DMET: B01601
            NIKKAJI: J2.000.271I
ATOM        12
            1   C1y C    17.7627  -13.3850
            2   C1y C    17.7627  -14.7823
            3   O2x O    18.9733  -12.6896
            4   C1b C    16.5652  -12.6896
            5   C1y C    18.9733  -15.4906
            6   O1a O    16.7052  -15.4906
            7   C1y C    20.1967  -13.3850
            8   O1a O    15.4899  -13.5910
            9   C5x C    20.1967  -14.7823
            10  O1a O    18.9733  -16.8878
            11  O1a O    21.4136  -12.6896
            12  O5x O    21.4136  -15.4906
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 2
            12    7   9 1
///
ENTRY       C02780                      Compound
NAME        2,5-Didehydro-D-gluconate;
            2,5-Diketogluconic acid
FORMULA     C6H8O7
MASS        192.027
REACTION    R05823 R07153 R08878 R08879
ENZYME      1.1.1.215       1.1.1.274       1.1.99.4
DBLINKS     CAS: 2595-33-7
            PubChem: 5731
            ChEBI: 18281
            NIKKAJI: J192.106A
ATOM        13
            1   C1c C     4.0710  -11.9141
            2   C1c C     4.7889  -12.3279
            3   C5a C     3.3565  -12.3279
            4   O1a O     4.0710  -11.0858
            5   C5a C     5.5069  -11.9141
            6   O1a O     4.7889  -13.1561
            7   C6a C     2.6385  -11.9141
            8   O5a O     3.3565  -13.1561
            9   C1b C     6.2172  -12.3279
            10  O5a O     5.5069  -11.0858
            11  O6a O     1.9240  -12.3279
            12  O6a O     2.6385  -11.0858
            13  O1a O     6.9352  -11.9141
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    7  12 2
            12    9  13 1
///
ENTRY       C02781                      Compound
NAME        2-Deoxy-D-galactose
FORMULA     C6H12O5
MASS        164.0685
DBLINKS     CAS: 1949-89-9
            PubChem: 5732
            ChEBI: 27411
            PDB-CCD: 2DG
            NIKKAJI: J14.948I
ATOM        11
            1   C1y C    -0.3931    0.4517
            2   C1y C    -0.3931   -0.3793
            3   O2x O     0.3276    0.8690
            4   C1b C    -1.1069    0.8621
            5   C1y C     0.3276   -0.7897
            6   O1a O    -1.1069   -0.7931
            7   C1y C     1.0414    0.4517
            8   O1a O    -1.8241    0.4517
            9   C1x C     1.0414   -0.3793
            10  O1a O     0.3276   -1.6138
            11  O1a O     1.7621    0.8690
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7   9 1
///
ENTRY       C02782                      Compound
NAME        2-Deoxy-D-gluconate
FORMULA     C6H12O6
MASS        180.0634
REACTION    R04049
ENZYME      1.1.1.125
DBLINKS     PubChem: 5733
            ChEBI: 16138
            NIKKAJI: J22.599A
ATOM        12
            1   C1c C    15.3203  -14.7556
            2   C1b C    14.6023  -15.1694
            3   C1c C    16.0348  -15.1694
            4   O1a O    15.3203  -13.9273
            5   C6a C    13.8844  -14.7556
            6   C1c C    16.7527  -14.7556
            7   O1a O    16.0348  -15.9977
            8   O6a O    13.1698  -15.1694
            9   O6a O    13.8844  -13.9273
            10  C1b C    17.4630  -15.1694
            11  O1a O    18.1845  -14.7556
            12  O1a O    16.7458  -13.9250
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10   10  11 1
            11    6  12 1 #Down
///
ENTRY       C02783                      Compound
NAME        2-Deoxy-L-arabinose
FORMULA     C5H10O4
MASS        134.0579
DBLINKS     PubChem: 5734
            ChEBI: 27816
            NIKKAJI: J1.258.638H
ATOM        9
            1   C1y C    18.4100  -15.4425
            2   C1y C    17.1954  -14.7356
            3   C1x C    19.6246  -14.7356
            4   O1a O    18.4100  -16.8372
            5   C1x C    17.1954  -13.3410
            6   O1a O    15.9806  -15.4297
            7   C1y C    19.6246  -13.3410
            8   O2x O    18.4100  -12.6406
            9   O1a O    20.8394  -12.6406
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
            8     7   9 1 #Down
            9     7   8 1
///
ENTRY       C02784                      Compound
NAME        2-Fluorobenzoyl-CoA
FORMULA     C28H39FN7O17P3S
MASS        889.132
DBLINKS     PubChem: 5735
            ChEBI: 27490
            NIKKAJI: J1.748.828G
ATOM        57
            1   N4y N     0.0690    2.3172
            2   C1y C    -0.6310    2.1310
            3   C8y C     0.6345    1.8690
            4   C8x C     0.3310    2.9931
            5   C1y C    -0.8483    1.4586
            6   O2x O    -1.2138    2.5621
            7   C8y C     1.2483    2.2621
            8   N5x N     0.6759    1.1483
            9   N5x N     1.0517    2.9621
            10  C1y C    -1.5793    1.4586
            11  O1a O    -0.4172    0.8793
            12  C1y C    -1.8035    2.1414
            13  C8y C     1.8931    1.9414
            14  C8x C     1.3241    0.8172
            15  O2b O    -1.9379    0.9448
            16  C1b C    -2.4793    2.3552
            17  N5x N     1.9345    1.2172
            18  N1a N     2.5172    2.3034
            19  P1b P    -2.7034    0.9483
            20  O2b O    -3.4517    1.8897
            21  O1c O    -3.4069    0.9310
            22  O1c O    -2.7069    0.2276
            23  O1c O    -2.7621    1.7310
            24  P1b P    -4.6552    1.3759
            25  O2c O    -4.6552   -0.0793
            26  O1c O    -4.6655    2.0793
            27  O1c O    -5.3759    1.3828
            28  P1b P    -4.6552   -1.5621
            29  O2b O    -3.8759   -1.5621
            30  O1c O    -4.6621   -2.3414
            31  O1c O    -5.3690   -1.5621
            32  C1b C    -3.2034   -1.1690
            33  C1d C    -2.5310   -1.5586
            34  C1c C    -1.8517   -1.1621
            35  C1a C    -2.5276   -2.3379
            36  C1a C    -2.5345   -0.7759
            37  C5a C    -1.2241   -1.5241
            38  O1a O    -1.8552   -0.3828
            39  N1b N    -0.5483   -1.1310
            40  O5a O    -1.2276   -2.3069
            41  C1b C     0.1241   -1.5207
            42  C1b C     0.7966   -1.1276
            43  C5a C     1.4690   -1.5172
            44  N1b N     2.1483   -1.1241
            45  O5a O     1.4655   -2.3000
            46  C1b C     2.8241   -1.5138
            47  C1b C     3.4966   -1.1207
            48  S2a S     4.1724   -1.5103
            49  C5a C     4.8448   -1.1138
            50  C8y C     5.5310   -1.5069
            51  O5a O     4.8414   -0.3345
            52  C8y C     6.2103   -1.1069
            53  C8x C     5.5345   -2.2931
            54  C8x C     6.8966   -1.4966
            55  X   F     6.2069   -0.3172
            56  C8x C     6.2207   -2.6862
            57  C8x C     6.9000   -2.2862
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 2
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   56  57 2
///
ENTRY       C02785                      Compound
NAME        3-Hydroxy-vitamin K;
            3-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone
FORMULA     C31H48O3
MASS        468.3603
REMARK
REACTION    R03512
ENZYME      1.1.4.2
DBLINKS     PubChem: 5736
            ChEBI: 18298
            NIKKAJI: J2.737.966D
ATOM        34
            1   C8y C     8.7154  -14.0999
            2   C8y C     8.7154  -15.5139
            3   C5x C     9.9391  -13.3860
            4   C8x C     7.4916  -13.4066
            5   C5x C     9.9458  -16.2211
            6   C8x C     7.4916  -16.2279
            7   C1z C    11.1696  -14.0932
            8   O5x O     9.9322  -11.9924
            9   C8x C     6.2882  -14.0999
            10  C1y C    11.1832  -15.5208
            11  O5x O     9.9458  -17.6148
            12  C8x C     6.2882  -15.5139
            13  C1b C    12.3730  -13.3929
            14  O1a O    11.2329  -12.6996
            15  C1a C    12.3864  -16.2142
            16  C2b C    13.5830  -14.0863
            17  C2c C    14.7864  -13.3793
            18  C1b C    16.0033  -14.0727
            19  C1a C    14.7864  -11.9856
            20  C1b C    17.2067  -13.3724
            21  C1b C    18.4168  -14.0591
            22  C1c C    19.6201  -13.3588
            23  C1b C    20.8302  -14.0524
            24  C1a C    19.6134  -11.9651
            25  C1b C    22.0337  -13.3452
            26  C1b C    23.2436  -14.0388
            27  C1c C    24.4470  -13.3385
            28  C1b C    25.6572  -14.0319
            29  C1a C    24.4401  -11.9448
            30  C1b C    26.8604  -13.3249
            31  C1b C    28.0775  -14.0183
            32  C1c C    29.2807  -13.3182
            33  C1a C    30.4909  -14.0047
            34  C1a C    29.2740  -11.9245
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14   10  15 1
            15   13  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1 #Down
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34    7  10 1
            35    9  12 1
///
ENTRY       C02787                      Compound
NAME        2-Methylpropanamine;
            2-Methyl-1-propanamine;
            Isobutylamine
FORMULA     C4H11N
MASS        73.0891
REACTION    R01437
ENZYME      4.1.1.14
DBLINKS     CAS: 78-81-9
            PubChem: 5738
            ChEBI: 15997
            PDB-CCD: IBN
            3DMET: B00498
            NIKKAJI: J46.573I
ATOM        5
            1   C1c C    -0.2862    0.0000
            2   C1b C     0.4276    0.4138
            3   C1a C    -1.0000    0.4138
            4   C1a C    -0.2862   -0.8241
            5   N1a N     1.1448    0.0000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
///
ENTRY       C02789                      Compound
NAME        3'-Extranucleotides
FORMULA     C10H17O10PR2(C5H8O6PR)n
DBLINKS     PubChem: 5740
ATOM        36
            1   C1y C     0.0931   -0.3276
            2   C1y C    -0.1655    0.4517
            3   C1y C     0.9241   -0.3276
            4   O2b O    -0.4103   -1.0276
            5   O2x O     0.4931    0.9276
            6   C1b C    -0.9828    0.7172
            7   C1y C     1.1621    0.4379
            8   O1a O     1.4138   -0.9931
            9   P1b P    -0.4138   -1.8862
            10  O2b O    -1.1621    1.8862
            11  R   R     1.9483    0.6862
            12  O2b O     0.4483   -1.8862
            13  O1c O    -0.4172   -2.7483
            14  O1c O    -1.2759   -1.8828
            15  P1b P    -1.9690    1.8828
            16  C1b C     0.6207   -3.0552
            17  O2b O    -1.9621    2.6862
            18  O1c O    -1.9724    1.0724
            19  O1c O    -2.7724    1.8862
            20  C1y C     1.4379   -3.3241
            21  C1y C    -1.4862    3.3448
            22  C1y C     1.6931   -4.1034
            23  O2x O     2.1000   -2.8483
            24  C1y C    -1.7414    4.1138
            25  C1y C    -0.6552    3.3448
            26  C1y C     2.5276   -4.1034
            27  O1a O     1.1862   -4.7966
            28  C1y C     2.7621   -3.3345
            29  O2x O    -1.0862    4.5897
            30  C1b C    -2.5103    4.3586
            31  C1y C    -0.4138    4.1034
            32  O1a O    -0.1655    2.6793
            33  O1a O     3.0207   -4.7690
            34  R   R     3.5828   -3.0621
            35  O1a O    -3.1103    3.8103
            36  R   R     0.3724    4.3448
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.5172    1.1793   -0.6483    1.1793
            1     0.9517   -2.5828    0.0621   -2.5828
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C02790                      Compound
NAME        3'-Hydroxyflavonoid
COMMENT     generic compound in reaction hierarchy
REACTION    R03615
ENZYME      1.14.13.21
DBLINKS     PubChem: 5741
            ChEBI: 27741
///
ENTRY       C02791                      Compound
NAME        3,4-Dichloroaniline
FORMULA     C6H5Cl2N
MASS        160.9799
REACTION    R04050
ENZYME      2.3.1.114
DBLINKS     CAS: 95-76-1
            PubChem: 5742
            ChEBI: 16767
            3DMET: B00501
            NIKKAJI: J43.172I
ATOM        9
            1   C8y C    19.0067  -15.4537
            2   C8y C    17.7849  -16.1639
            3   C8x C    19.0067  -14.0464
            4   X   Cl   20.2158  -16.1511
            5   C8x C    16.5822  -15.4537
            6   X   Cl   17.7849  -17.5584
            7   C8y C    17.7849  -13.3556
            8   C8x C    16.5822  -14.0464
            9   N1a N    17.7849  -11.9609
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7   8 2
///
ENTRY       C02792                      Compound
NAME        3-Fluorobenzoyl-CoA
FORMULA     C28H39FN7O17P3S
MASS        889.132
DBLINKS     PubChem: 5743
            ChEBI: 28042
            NIKKAJI: J1.748.827I
ATOM        57
            1   N4y N     0.0690    2.3724
            2   C1y C    -0.6310    2.1862
            3   C8y C     0.6345    1.9241
            4   C8x C     0.3310    3.0483
            5   O2x O    -1.2172    2.6172
            6   C1y C    -0.8483    1.5138
            7   C8y C     1.2483    2.3172
            8   N5x N     0.6759    1.2034
            9   N5x N     1.0517    3.0172
            10  C1y C    -1.8035    2.1966
            11  C1y C    -1.5793    1.5138
            12  O1a O    -0.4172    0.9345
            13  C8y C     1.8931    1.9966
            14  C8x C     1.3241    0.8724
            15  C1b C    -2.4793    2.4103
            16  O2b O    -1.9379    1.0000
            17  N5x N     1.9345    1.2724
            18  N1a N     2.5172    2.3586
            19  O2b O    -3.4517    1.9448
            20  P1b P    -2.7034    1.0035
            21  P1b P    -4.6552    1.4310
            22  O1c O    -3.4069    0.9862
            23  O1c O    -2.7069    0.2828
            24  O1c O    -2.7621    1.7862
            25  O2c O    -4.6552   -0.0241
            26  O1c O    -4.6655    2.1345
            27  O1c O    -5.3759    1.4379
            28  P1b P    -4.6586   -1.5069
            29  O2b O    -3.8759   -1.5069
            30  O1c O    -4.6621   -2.2862
            31  O1c O    -5.3690   -1.5069
            32  C1b C    -3.2034   -1.1103
            33  C1d C    -2.5310   -1.5035
            34  C1c C    -1.8517   -1.1069
            35  C1a C    -2.5276   -2.2828
            36  C1a C    -2.5345   -0.7207
            37  C5a C    -1.2241   -1.4690
            38  O1a O    -1.8552   -0.3276
            39  N1b N    -0.5483   -1.0759
            40  O5a O    -1.2276   -2.2517
            41  C1b C     0.1241   -1.4655
            42  C1b C     0.7966   -1.0724
            43  C5a C     1.4690   -1.4621
            44  N1b N     2.1483   -1.0690
            45  O5a O     1.4655   -2.2448
            46  C1b C     2.8241   -1.4586
            47  C1b C     3.4966   -1.0655
            48  S2a S     4.1690   -1.4552
            49  C5a C     4.8448   -1.0586
            50  C8y C     5.5276   -1.4517
            51  O5a O     4.8414   -0.2793
            52  C8x C     5.5345   -2.2379
            53  C8x C     6.2103   -1.0517
            54  C8y C     6.2207   -2.6310
            55  C8x C     6.8966   -1.4414
            56  C8x C     6.9000   -2.2310
            57  X   F     6.2241   -3.4172
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   52  54 1
            54   53  55 2
            55   54  56 2
            56   54  57 1
            57    7   9 1
            58   10  11 1
            59   14  17 1
            60   55  56 1
///
ENTRY       C02793                      Compound
NAME        2-Hydroxy-vitamin K;
            2-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone
FORMULA     C31H48O3
MASS        468.3603
REMARK
REACTION    R05830
ENZYME      1.1.4.2
DBLINKS     PubChem: 5744
            NIKKAJI: J2.739.407H
ATOM        34
            1   C8y C     8.8278  -15.4402
            2   C8y C     8.8278  -14.0406
            3   C5x C    10.0786  -16.1434
            4   C8x C     7.6107  -16.1503
            5   C5x C    10.0449  -13.3306
            6   C8x C     7.6107  -13.3510
            7   C1z C    11.2755  -15.4469
            8   O5x O    10.0855  -17.7054
            9   C8x C     6.4072  -15.4402
            10  C1y C    11.2687  -14.0337
            11  O5x O    10.0380  -11.9444
            12  C8x C     6.4072  -14.0406
            13  C1a C    12.4789  -16.1434
            14  O1a O    11.2687  -16.9277
            15  C1b C    12.4656  -13.3306
            16  C2b C    13.6689  -14.0202
            17  C2c C    14.8658  -13.3239
            18  C1b C    16.0694  -14.0135
            19  C1a C    14.8590  -11.9378
            20  C1b C    17.2661  -13.3104
            21  C1b C    18.4697  -14.0000
            22  C1c C    19.6732  -13.3035
            23  C1b C    20.8768  -13.9865
            24  C1a C    19.6666  -11.9174
            25  C1b C    22.0737  -13.2900
            26  C1b C    23.2771  -13.9798
            27  C1c C    24.4740  -13.2833
            28  C1b C    25.6775  -13.9663
            29  C1a C    24.4671  -11.8903
            30  C1b C    26.8742  -13.2698
            31  C1b C    28.0778  -13.9594
            32  C1c C    29.2747  -13.2563
            33  C1a C    30.4782  -13.9459
            34  C1a C    29.2678  -11.8701
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14   10  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1 #Down
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34    7  10 1
            35    9  12 1
///
ENTRY       C02794                      Compound
NAME        3-Hydroxykynurenine;
            3-Hydroxy-DL-kynurenine
FORMULA     C10H12N2O4
MASS        224.0797
DBLINKS     CAS: 2147-61-7
            PubChem: 5745
            ChEBI: 1547
            NIKKAJI: J257.323G
ATOM        16
            1   C8y C     0.7586    0.1793
            2   C8y C     0.7586   -0.6448
            3   C5a C     0.0448    0.5931
            4   C8x C     1.4759    0.5931
            5   C8y C     1.4759   -1.0586
            6   N1a N     0.0448   -1.0586
            7   C1b C    -0.6690    0.1793
            8   O5a O     0.0448    1.4172
            9   C8x C     2.1862    0.1793
            10  C8x C     2.1862   -0.6448
            11  O1a O     1.4759   -1.8828
            12  C1c C    -1.3828    0.5931
            13  C6a C    -2.1000    0.1828
            14  N1a N    -1.3828    1.4172
            15  O6a O    -2.8138    0.5931
            16  O6a O    -2.1000   -0.6448
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16    9  10 1
///
ENTRY       C02796                      Compound
NAME        3-Methyleneoxindole
FORMULA     C9H7NO
MASS        145.0528
REACTION    R03930
ENZYME      1.3.1.17
DBLINKS     CAS: 1861-29-6
            PubChem: 5746
            ChEBI: 17920
            NIKKAJI: J1.351.662F
ATOM        11
            1   C8x C    20.3700  -17.5000
            2   C8x C    20.3700  -18.9000
            3   C8x C    21.5824  -19.6000
            4   C8y C    22.7949  -18.9000
            5   C8y C    22.7949  -17.5000
            6   C8x C    21.5824  -16.8000
            7   N1x N    24.1264  -19.3326
            8   C5x C    24.9493  -18.2000
            9   C2y C    24.1264  -17.0674
            10  C2a C    24.5575  -15.7406
            11  O5x O    26.3200  -18.2000
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 2
            12    8  11 2
///
ENTRY       C02797                      Compound
NAME        3-Oxo-5beta-steroid
FORMULA     C19H30O
MASS        274.2297
REACTION    R02642
ENZYME      1.3.99.6
DBLINKS     PubChem: 5747
            NIKKAJI: J2.739.433G
ATOM        20
            1   C1y C    18.5570  -14.4534
            2   C1y C    19.7731  -15.1562
            3   C1z C    17.3474  -15.1627
            4   C1x C    18.5444  -13.0410
            5   C1y C    20.9953  -14.4407
            6   C1x C    19.7157  -16.6320
            7   C1y C    17.3474  -16.5559
            8   C1x C    16.1441  -14.4723
            9   C1a C    17.3410  -13.7821
            10  C1x C    19.7666  -12.3317
            11  C1z C    21.0016  -13.0283
            12  C1x C    22.3316  -14.8714
            13  C1x C    18.5697  -17.2526
            14  C1x C    16.1441  -17.2590
            15  C1x C    14.9472  -15.1627
            16  C1x C    22.3443  -12.5977
            17  C1a C    20.9953  -11.6478
            18  C1x C    23.1612  -13.7503
            19  C5x C    14.9472  -16.5559
            20  O5x O    13.7501  -17.2399
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 2
            20    7  13 1
            21   10  11 1
            22   15  19 1
            23   16  18 1
///
ENTRY       C02798                      Compound
NAME        3-Phosphonopyruvate
FORMULA     C3H5O6P
MASS        167.9824
REACTION    R00661 R04051 R04053 R08200 R08881
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
            ko01100  Metabolic pathways
ENZYME      2.6.1.-         3.11.1.3        4.1.1.82        5.4.2.9
DBLINKS     PubChem: 5748
            ChEBI: 30935
            KNApSAcK: C00000801
            PDB-CCD: PPR
            3DMET: B00502
            NIKKAJI: J366.747B
ATOM        10
            1   P1b P    -1.0207    0.1621
            2   C1b C    -0.3069   -0.2517
            3   O1c O    -1.7345   -0.2517
            4   O1c O    -1.0207    0.9862
            5   O1c O    -0.8069   -0.6345
            6   C5a C     0.4069    0.1621
            7   C6a C     1.1207   -0.2517
            8   O5a O     0.4069    0.9862
            9   O6a O     1.8379    0.1621
            10  O6a O     1.1207   -1.0759
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2
///
ENTRY       C02799                      Compound
NAME        3beta-Hydroxysterol
FORMULA     C17H28O
MASS        248.214
REACTION    R04055
ENZYME      2.3.1.77
DBLINKS     PubChem: 5749
            NIKKAJI: J2.739.587B
ATOM        18
            1   C1y C    27.2878  -21.0220
            2   C1y C    28.5095  -21.7182
            3   C1y C    26.0850  -21.7309
            4   C1x C    27.2751  -19.6104
            5   C1y C    29.7249  -21.0093
            6   C1x C    28.5157  -23.1234
            7   C1y C    26.0850  -23.1172
            8   C1x C    24.8761  -21.0409
            9   C1x C    28.4968  -18.9015
            10  C1y C    29.7311  -19.5978
            11  C1x C    31.0668  -21.4398
            12  C1x C    27.3004  -23.8197
            13  C1x C    24.8761  -23.8261
            14  C1x C    23.6860  -21.7309
            15  C1x C    31.0794  -19.1673
            16  C1x C    31.8897  -20.3194
            17  C1y C    23.6860  -23.1172
            18  O1a O    22.4897  -23.8008
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1 #Up
            18    7  12 1
            19    9  10 1
            20   14  17 1
            21   15  16 1
///
ENTRY       C02800                      Compound
NAME        4,5-Dioxopentanoate;
            4-Oxoglutarate semialdehyde
FORMULA     C5H6O4
MASS        130.0266
REACTION    R02271
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      2.6.1.43
DBLINKS     PubChem: 5750
            ChEBI: 17204
            PDB-CCD: HKV
            3DMET: B00503
            NIKKAJI: J690.683D
ATOM        9
            1   C5a C    17.1978  -14.3909
            2   C1b C    18.4148  -15.0864
            3   C4a C    15.9871  -15.0864
            4   O5a O    17.1978  -12.9872
            5   C1b C    19.6255  -14.3909
            6   O4a O    14.7765  -14.3909
            7   C6a C    20.8359  -15.0864
            8   O6a O    20.8617  -16.4967
            9   O6a O    22.0466  -14.3844
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C02801                      Compound
NAME        4-Aminobutanoyl-CoA
FORMULA     C25H43N8O17P3S
MASS        852.168
REACTION    R04056
ENZYME      3.5.1.51
DBLINKS     PubChem: 5751
            ChEBI: 15496
            NIKKAJI: J2.739.596A
ATOM        54
            1   N4y N     0.3690    2.0897
            2   C1y C    -0.2931    1.9103
            3   C8y C     0.9103    1.6621
            4   C8x C     0.6172    2.7310
            5   O2x O    -0.8483    2.3207
            6   C1y C    -0.5000    1.2724
            7   C8y C     1.4897    2.0345
            8   N5x N     0.9483    0.9759
            9   N5x N     1.3069    2.7000
            10  C1y C    -1.4069    1.9207
            11  C1y C    -1.1931    1.2724
            12  O1a O    -0.0897    0.7207
            13  C8y C     2.1034    1.7310
            14  C8x C     1.5655    0.6621
            15  C1b C    -2.0483    2.1207
            16  O2b O    -1.5345    0.7828
            17  N5x N     2.1414    1.0414
            18  N1a N     2.6966    2.0724
            19  O2b O    -2.9724    1.6828
            20  P1b P    -2.2621    0.7897
            21  P1b P    -4.1172    1.1931
            22  O1c O    -2.9310    0.7724
            23  O1c O    -2.2655    0.1034
            24  O1c O    -2.3172    1.5310
            25  O2c O    -4.1172   -0.1897
            26  O1c O    -4.1276    1.8621
            27  O1c O    -4.8000    1.2000
            28  P1b P    -4.1172   -1.5966
            29  O2b O    -3.3759   -1.5966
            30  O1c O    -4.1207   -2.3379
            31  O1c O    -4.7966   -1.5966
            32  C1b C    -2.7379   -1.2241
            33  C1d C    -2.0966   -1.5931
            34  C1c C    -1.4552   -1.2172
            35  C1a C    -2.0966   -2.3345
            36  C1a C    -2.1000   -0.8517
            37  C5a C    -0.8552   -1.5621
            38  O1a O    -1.4586   -0.4759
            39  N1b N    -0.2172   -1.1897
            40  O5a O    -0.8586   -2.3034
            41  C1b C     0.4241   -1.5586
            42  C1b C     1.0621   -1.1862
            43  C5a C     1.7035   -1.5552
            44  N1b N     2.3448   -1.1793
            45  O5a O     1.6965   -2.2966
            46  C1b C     2.9897   -1.5517
            47  C1b C     3.6276   -1.1759
            48  S2a S     4.2690   -1.5483
            49  C5a C     4.9069   -1.1724
            50  C1b C     5.5448   -1.5448
            51  O5a O     4.9034   -0.4310
            52  C1b C     6.1862   -1.1690
            53  C1b C     6.8241   -1.5414
            54  N1a N     7.4759   -1.1655
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C02802                      Compound
NAME        4-Fluorobenzoyl-CoA
FORMULA     C28H39FN7O17P3S
MASS        889.132
REACTION    R08117 R08118
PATHWAY     ko00364  Fluorobenzoate degradation
ENZYME      3.8.1.7         6.2.1.33
DBLINKS     PubChem: 5752
            ChEBI: 27677
            NIKKAJI: J1.798.410A
ATOM        57
            1   N4y N     0.2345    2.1448
            2   C1y C    -0.4931    1.9483
            3   C8y C     0.8276    1.6759
            4   C8x C     0.5103    2.8517
            5   C1y C    -0.7207    1.2448
            6   O2x O    -1.1069    2.3966
            7   C8y C     1.4690    2.0862
            8   N5x N     0.8724    0.9172
            9   N5x N     1.2655    2.8138
            10  C1y C    -1.4862    1.2448
            11  O1a O    -0.2724    0.6379
            12  C1y C    -1.7207    1.9586
            13  C8y C     2.1448    1.7483
            14  C8x C     1.5517    0.5724
            15  O2b O    -1.8621    0.7069
            16  C1b C    -2.4276    2.1793
            17  N5x N     2.1862    0.9931
            18  N1a N     2.7966    2.1276
            19  P1b P    -2.6621    0.7138
            20  O2b O    -3.4448    1.6965
            21  O1c O    -3.4000    0.6931
            22  O1c O    -2.6655   -0.0414
            23  O1c O    -2.7241    1.5310
            24  P1b P    -4.7034    1.1586
            25  O2c O    -4.7034   -0.3621
            26  O1c O    -4.7138    1.8966
            27  O1c O    -5.4586    1.1655
            28  P1b P    -4.7069   -1.9138
            29  O2b O    -3.8897   -1.9138
            30  O1c O    -4.7103   -2.7310
            31  O1c O    -5.4517   -1.9138
            32  C1b C    -3.1862   -1.5035
            33  C1d C    -2.4828   -1.9103
            34  C1c C    -1.7724   -1.4966
            35  C1a C    -2.4793   -2.7276
            36  C1a C    -2.4862   -1.0931
            37  C5a C    -1.1138   -1.8759
            38  O1a O    -1.7759   -0.6828
            39  N1b N    -0.4103   -1.4655
            40  O5a O    -1.1172   -2.6931
            41  C1b C     0.2931   -1.8724
            42  C1b C     0.9966   -1.4621
            43  C5a C     1.7035   -1.8690
            44  N1b N     2.4103   -1.4552
            45  O5a O     1.6965   -2.6862
            46  C1b C     3.1172   -1.8655
            47  C1b C     3.8241   -1.4517
            48  S2a S     4.5276   -1.8621
            49  C5a C     5.2310   -1.4483
            50  C8y C     5.2276   -0.6241
            51  O5a O     5.9483   -1.8552
            52  C8x C     5.9414   -0.2103
            53  C8x C     4.5103   -0.2172
            54  C8x C     5.9345    0.6172
            55  C8x C     4.5069    0.6069
            56  C8y C     5.2172    1.0241
            57  X   F     5.2138    1.8483
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   52  54 1
            54   53  55 2
            55   54  56 2
            56   56  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   55  56 1
///
ENTRY       C02803                      Compound
NAME        4-Nitroacetophenone;
            p-Nitroacetophenone
FORMULA     C8H7NO3
MASS        165.0426
DBLINKS     CAS: 100-19-6
            PubChem: 5753
            NIKKAJI: J803F
ATOM        12
            1   C8y C    18.4100  -13.3604
            2   C5a C    18.4100  -12.0400
            3   C8x C    17.2054  -14.0587
            4   C8x C    19.6338  -14.0587
            5   C1a C    19.6146  -11.3415
            6   O5a O    17.1991  -11.3480
            7   C8x C    17.2054  -15.4685
            8   C8x C    19.6338  -15.4685
            9   C8y C    18.4100  -16.1796
            10  N2b N    18.4100  -17.5763 #+
            11  O3a O    19.7481  -18.5548
            12  O3a O    17.1225  -18.5548 #-
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10   10  11 2
            11   10  12 1
            12    8   9 1
///
ENTRY       C02804                      Compound
NAME        5-Hydroxypentanoate
FORMULA     C5H10O3
MASS        118.063
REACTION    R04057
ENZYME      2.8.3.14
DBLINKS     PubChem: 5754
            ChEBI: 16230
            LipidBank: DFA0276
            PDB-CCD: SHO
            3DMET: B00504
            NIKKAJI: J140.264A
ATOM        8
            1   C1b C    19.5984  -13.7582
            2   C1b C    18.3871  -14.4539
            3   C6a C    20.8160  -14.4539
            4   C1b C    17.1760  -13.7582
            5   O6a O    20.8097  -15.8584
            6   O6a O    22.0273  -13.7516
            7   C1b C    15.9582  -14.4539
            8   O1a O    14.7471  -13.7582
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
///
ENTRY       C02805                      Compound
NAME        5-Oxoprolyl-peptide;
            Pyroglutamyl-peptide;
            Pyrrolidone-carboxylyl-peptide;
            Pyrrolidone-carboxyl-peptide
FORMULA     C7H9N2O4R(C2H2NOR)n
REACTION    R04058
ENZYME      2.3.2.5
DBLINKS     PubChem: 5755
ATOM        19
            1   C5a C    25.9700  -20.5800
            2   C1y C    24.7100  -21.2800
            3   N1b N    27.1600  -21.2800
            4   O5a O    25.9700  -19.1800
            5   C1x C    23.5200  -20.5800
            6   N1x N    24.7100  -22.6800
            7   C1c C    28.3500  -20.5800
            8   C5a C    29.6100  -21.2800
            9   R   R    28.3500  -19.1800
            10  N1b N    30.8000  -20.5800
            11  O5a O    29.6100  -22.6800
            12  C1c C    31.9900  -21.2800
            13  R   R    31.9900  -22.6800
            14  C6a C    33.2500  -20.5800
            15  O6a O    33.2500  -19.1800
            16  O6a O    34.4400  -21.2800
            17  C1x C    22.5301  -21.5699
            18  C5x C    23.2301  -22.7824
            19  O5x O    22.5301  -23.9948
BOND        19
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1 #Down
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16    5  17 1
            17   17  18 1
            18   18   6 1
            19   18  19 2
BRACKET     1    29.4700  -23.5900   29.4700  -19.1100
            1    32.1300  -19.1100   32.1300  -23.5900
            1  n
  ORIGINAL  1    8  10  11  12  13
  REPEAT    1
///
ENTRY       C02806                      Compound
NAME        8-Hydroxykaempferol
FORMULA     C15H10O7
MASS        302.0427
REMARK
DBLINKS     PubChem: 5756
            KNApSAcK: C00001048
            3DMET: B01602
            NIKKAJI: J11.871K
ATOM        22
            1   C8y C    16.5992  -14.4640
            2   C8y C    16.5992  -15.8726
            3   O2x O    17.8223  -13.7469
            4   C8y C    15.3763  -13.7660
            5   C8y C    17.8286  -16.5834
            6   C8y C    15.3763  -16.5834
            7   C8y C    19.0515  -14.4575
            8   C8y C    14.1725  -14.4640
            9   O1a O    15.3763  -12.4465
            10  C8y C    19.0259  -15.8661
            11  O5x O    17.8414  -17.9727
            12  C8x C    14.1725  -15.8726
            13  O1a O    15.3763  -17.9792
            14  C8y C    20.2553  -13.7532
            15  O1a O    12.9624  -13.7660
            16  O1a O    20.2362  -16.5578
            17  C8x C    21.4654  -14.4447
            18  C8x C    20.2490  -12.3702
            19  C8x C    22.6692  -13.7532
            20  C8x C    21.4463  -11.6594
            21  C8y C    22.6564  -12.3509
            22  O1a O    23.8602  -11.6466
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   14  17 1
            17   14  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22    7  10 2
            23    8  12 1
            24   20  21 2
///
ENTRY       C02807                      Compound
NAME        Acenaphthenequinone;
            Acenaphthoquinone;
            1,2-Diketoacenaphthene
FORMULA     C12H6O2
MASS        182.0368
REACTION    R04059
ENZYME      1.10.1.1
DBLINKS     CAS: 82-86-0
            PubChem: 5757
            ChEBI: 15342
            PDB-CCD: ANQ
            3DMET: B00505
            NIKKAJI: J192.605E
ATOM        14
            1   C8y C    28.7701  -20.7605
            2   C8y C    27.5741  -20.0842
            3   C8y C    29.9600  -20.0717
            4   C8y C    28.7701  -22.1383
            5   C5x C    27.9247  -18.6941
            6   C8x C    26.3906  -20.7605
            7   C5x C    29.6155  -18.6941
            8   C8x C    31.1622  -20.7544
            9   C8x C    27.5741  -22.8333
            10  C8x C    29.9725  -22.8333
            11  O5x O    27.0919  -17.6170
            12  C8x C    26.3906  -22.1383
            13  O5x O    30.4483  -17.6232
            14  C8x C    31.1435  -22.1320
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    5   7 1
            15    9  12 2
            16   10  14 2
///
ENTRY       C02808                      Compound
NAME        Acetylblasticidin S
FORMULA     C19H28N8O6
MASS        464.2132
DBLINKS     PubChem: 5758
            ChEBI: 2413
            NIKKAJI: J2.739.653D
ATOM        33
            1   C1y C    23.1845  -15.7988
            2   N4y N    23.7743  -14.1316
            3   O2x O    22.0409  -15.1488
            4   C2x C    23.1845  -17.1050
            5   C8y C    24.8997  -13.4575
            6   C8x C    22.6186  -13.4575
            7   C1y C    20.9093  -15.7988
            8   C2x C    22.0409  -17.7670
            9   N5x N    24.8997  -12.1334
            10  O5x O    26.0374  -14.1075
            11  C8x C    22.6186  -12.1334
            12  C1y C    20.9093  -17.1050
            13  C6a C    19.7777  -15.1427
            14  C8y C    23.7683  -11.4773
            15  N1b N    19.7418  -18.2666
            16  O6a O    19.7777  -13.8366
            17  O6a O    18.6402  -15.8048
            18  N1a N    23.7743  -10.1712
            19  C5a C    17.6953  -18.2666
            20  C1b C    17.0453  -17.1289
            21  O5a O    17.0393  -19.3979
            22  C1c C    15.7332  -17.1289
            23  C1b C    15.0832  -15.9914
            24  N1b N    15.0771  -18.2604
            25  C1b C    13.7712  -15.9914
            26  C5a C    12.9466  -18.2425
            27  N1c N    12.8201  -14.8718
            28  C1a C    12.4469  -19.4281
            29  O5a O    12.4530  -17.1591
            30  C2c C    11.5141  -14.8659
            31  C1a C    13.9823  -13.8496
            32  N1a N    10.8641  -13.7343
            33  N2a N    10.8580  -15.9975
BOND        34
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Up
            13    9  14 2
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   27  31 1
            31   30  32 1
            32   30  33 2
            33    8  12 1
            34   11  14 1
///
ENTRY       C02809                      Compound
NAME        Albendazole S-oxide
FORMULA     C12H15N3O3S
MASS        281.0834
REMARK      Same as: D07106
REACTION    R03712
ENZYME      1.14.13.32
DBLINKS     PubChem: 5759
            ChEBI: 16959
            NIKKAJI: J33.174K
ATOM        19
            1   C8x C    24.3600  -16.9400
            2   C8y C    24.3600  -18.3400
            3   C8x C    25.6200  -19.0400
            4   C8y C    26.8100  -18.3400
            5   C8y C    26.8100  -16.9400
            6   C8x C    25.6200  -16.2400
            7   N5x N    28.1400  -18.7600
            8   C8y C    28.9800  -17.6400
            9   N4x N    28.1400  -16.4500
            10  S4a S    23.1700  -19.0400
            11  C1b C    21.9800  -18.3400
            12  C1b C    20.7200  -19.0400
            13  C1a C    19.5300  -18.3400
            14  O3c O    23.1700  -20.4400
            15  N1b N    30.3800  -17.6400
            16  C7a C    31.0800  -18.8300
            17  O7a O    32.4800  -18.8300
            18  C1a C    33.1800  -20.0200
            19  O6a O    30.3800  -20.0200
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   10  14 2
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   16  19 2
///
ENTRY       C02810                      Compound
NAME        Alditol 6-phosphate
FORMULA     C6H15O9P
MASS        262.0454
DBLINKS     PubChem: 5760
            ChEBI: 35375
            NIKKAJI: J2.739.720D
ATOM        16
            1   C1c C    19.3660  -15.1213
            2   C1c C    20.5549  -14.4359
            3   C1c C    18.1836  -14.4359
            4   O1a O    19.3660  -16.4863
            5   C1c C    21.7372  -15.1213
            6   O1a O    20.5549  -13.0646
            7   C1b C    17.0011  -15.1213
            8   O1a O    18.1836  -13.0646
            9   C1b C    22.9197  -14.4359
            10  O1a O    21.7372  -16.4863
            11  O2b O    15.8124  -14.4359
            12  O1a O    24.1084  -15.1213
            13  P1b P    14.3115  -14.4359
            14  O1c O    12.9468  -14.4359
            15  O1c O    14.3115  -13.0646
            16  O1c O    14.3115  -15.8629
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
///
ENTRY       C02811                      Compound
NAME        Anhydrotetracycline
FORMULA     C22H22N2O7
MASS        426.1427
REMARK
REACTION    R04060 R05458
PATHWAY     ko00253  Tetracycline biosynthesis
            ko01057  Biosynthesis of type II polyketide products
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.38
DBLINKS     PubChem: 5761
            ChEBI: 17146
            PDB-CCD: TDC
            3DMET: B01603
            NIKKAJI: J114.616E
ATOM        31
            1   C1y C    19.6546  -14.3987
            2   C1z C    19.6372  -15.7987
            3   C1x C    18.4525  -13.6861
            4   C1y C    20.8801  -13.7154
            5   C5x C    18.4234  -16.4809
            6   C5x C    20.9093  -16.5099
            7   O1a O    19.2696  -16.9133
            8   C8y C    17.2331  -14.3753
            9   C2y C    22.0761  -14.4337
            10  N1c N    20.8275  -12.3149
            11  C8y C    17.2215  -15.7754
            12  O5x O    18.4175  -17.8869
            13  C2y C    22.0587  -15.8337
            14  O5x O    20.9560  -17.9102
            15  C8y C    16.0193  -13.6687
            16  O1a O    23.3016  -13.7503
            17  C1a C    22.0528  -11.6330
            18  C1a C    19.6254  -11.5980
            19  C8y C    16.0077  -16.4692
            20  C5a C    23.2608  -16.5449
            21  C8y C    14.8126  -14.3694
            22  C1a C    16.0251  -12.3384
            23  C8y C    14.8067  -15.7697
            24  O1a O    16.0077  -17.8754
            25  N1a N    24.4863  -15.8687
            26  O5a O    23.2434  -17.9511
            27  C8x C    13.5989  -13.6628
            28  C8y C    13.5989  -16.4692
            29  C8x C    12.3795  -14.3694
            30  C8x C    12.3795  -15.7697
            31  O1a O    13.6046  -17.8695
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 2
            21   15  22 1
            22   19  23 2
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   23  28 1
            28   27  29 2
            29   28  30 2
            30   28  31 1
            31    8  11 2
            32    9  13 2
            33   21  23 1
            34   29  30 1
///
ENTRY       C02812                      Compound
NAME        Ascorbate 2-sulfate
FORMULA     C6H8O9S
MASS        255.9889
DBLINKS     PubChem: 5762
            NIKKAJI: J2.740.121J
ATOM        16
            1   C2y C    19.3328  -15.0796
            2   C2y C    17.9170  -15.0796
            3   C7x C    19.7575  -13.7669
            4   O2a O    20.1629  -16.2059
            5   C1y C    17.4728  -13.7411
            6   O1a O    17.1124  -16.2188
            7   O7x O    18.6055  -12.9302
            8   O6a O    21.0960  -13.3421
            9   S4a S    21.5594  -16.2694
            10  C1c C    16.1472  -13.3292
            11  O1d O    22.8860  -16.2694
            12  O1d O    21.5531  -14.8730
            13  O1d O    21.5531  -17.6725
            14  C1b C    15.3042  -14.4426
            15  O1a O    15.7161  -11.9971
            16  O1a O    13.9140  -14.2624
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Up
            10    9  11 1
            11    9  12 2
            12    9  13 2
            13   10  14 1
            14   10  15 1
            15   14  16 1
            16    5   7 1
///
ENTRY       C02813                      Compound
NAME        Bacterial cell wall
DBLINKS     PubChem: 5763
///
ENTRY       C02814                      Compound
NAME        Benzene-1,2,4-triol;
            Hydroxyhydroquinone;
            1,2,4-Benzenetriol;
            1,2,4-Trihydroxybenzene;
            Hydroxyquinol
FORMULA     C6H6O3
MASS        126.0317
REACTION    R01629 R01630 R03891 R04061 R05249 R05265 R05399 R06851
            R06853
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
            ko00362  Benzoate degradation via hydroxylation
            ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.1.-.-         1.6.5.7         1.13.11.37      1.13.11.-
            1.14.13.7       1.14.13.64      1.14.13.-       1.14.-.-
DBLINKS     CAS: 533-73-3
            PubChem: 5764
            ChEBI: 16971
            3DMET: B00506
            NIKKAJI: J6.333I
ATOM        9
            1   C8y C    29.4376  -16.2492
            2   C8y C    28.2211  -15.5514
            3   C8x C    29.4376  -17.6581
            4   O1a O    30.6414  -15.5514
            5   C8x C    27.0108  -16.2492
            6   O1a O    28.2146  -14.1619
            7   C8y C    28.2211  -18.3687
            8   C8x C    27.0108  -17.6581
            9   O1a O    28.2146  -19.7582
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7   8 2
///
ENTRY       C02815                      Compound
NAME        C4b-binding protein
ENZYME      3.4.21.45 (C)
DBLINKS     PubChem: 5765
///
ENTRY       C02816                      Compound
NAME        Calmodulin L-lysine
FORMULA     C7H13N3O2R2
REACTION    R04062
ENZYME      2.1.1.60
DBLINKS     PubChem: 5766
ATOM        14
            1   C1c C    25.9751  -22.0388
            2   C5a C    24.7646  -22.7405
            3   N1b N    25.9751  -20.6412
            4   C1b C    27.1854  -22.7405
            5   N1b N    23.5481  -22.0388
            6   O5a O    24.7646  -24.1382
            7   C5a C    24.7646  -19.9395
            8   C1b C    28.3959  -22.0388
            9   R   R    22.3376  -22.7405
            10  O5a O    23.5481  -20.6412
            11  R   R    24.7646  -18.5419
            12  C1b C    29.6064  -22.7405
            13  C1b C    30.8228  -22.0388
            14  N1a N    32.0333  -22.7405
BOND        13
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
///
ENTRY       C02817                      Compound
NAME        Chlordecone alcohol
FORMULA     C10H2Cl10O
MASS        487.6991
REACTION    R03716
ENZYME      1.1.1.225
DBLINKS     PubChem: 5767
            ChEBI: 17184
            NIKKAJI: J542.309K
ATOM        21
            1   C1z C    17.1207  -13.7093
            2   C1z C    17.9131  -14.4082
            3   C1z C    18.6781  -13.7093
            4   C1z C    17.1207  -15.2613
            5   X   Cl   16.0270  -13.4727
            6   C1z C    19.4707  -14.4082
            7   C1z C    17.9131  -15.9548
            8   X   Cl   17.4083  -12.9388
            9   C1z C    18.6781  -15.2613
            10  C1z C    20.5438  -13.1755
            11  X   Cl   18.5358  -12.4947
            12  C1y C    16.1465  -16.6757
            13  X   Cl   15.8138  -15.5955
            14  C1z C    19.4707  -15.9548
            15  X   Cl   20.8615  -14.1676
            16  X   Cl   18.2103  -17.1161
            17  X   Cl   19.9480  -15.0963
            18  X   Cl   21.6556  -13.1811
            19  X   Cl   20.8796  -12.1738
            20  O1a O    15.2109  -17.4243
            21  X   Cl   20.5438  -16.4392
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    9  17 1
            17   10  18 1
            18   10  19 1
            19   12  20 1
            20   14  21 1
            21    4   9 1
            22    6  10 1
            23    7  12 1
            24    7  14 1
            25    9  14 1
///
ENTRY       C02820                      Compound
NAME        Complement factor B
DBLINKS     CAS: 80295-62-1
            PubChem: 5768
///
ENTRY       C02821                      Compound
NAME        Cortisol 21-acetate;
            Hydrocortisone acetate;
            Cortell
FORMULA     C23H32O6
MASS        404.2199
REMARK      Same as: D00165
REACTION    R02837
ENZYME      2.3.1.27
DBLINKS     CAS: 50-03-3
            PubChem: 5769
            ChEBI: 17609
            LIPIDMAPS: LMST02030093
            3DMET: B01604
            NIKKAJI: J4.096G
ATOM        29
            1   C1z C    27.3092  -18.3752
            2   C1y C    27.3031  -19.7536
            3   C1z C    28.5023  -17.6892
            4   C1x C    26.1039  -17.6953
            5   C1a C    27.2970  -17.0277
            6   C1y C    26.1102  -20.4520
            7   C1x C    29.6581  -19.7721
            8   C1x C    29.6642  -18.3628
            9   C5a C    28.5084  -16.3416
            10  O1a O    29.8374  -17.4094
            11  C1y C    24.9481  -18.3196
            12  C1y C    24.9668  -19.5867
            13  C1x C    26.1163  -21.8242
            14  C1b C    29.8126  -15.5814
            15  O5a O    27.3463  -15.6679
            16  O1a O    23.7429  -17.7263
            17  C1z C    23.7429  -20.4583
            18  C1x C    24.9297  -22.4978
            19  O7a O    31.1477  -16.4097
            20  C2y C    23.7429  -21.8179
            21  C1x C    22.5623  -19.7845
            22  C1a C    23.7676  -19.0674
            23  C7a C    32.3716  -15.8472
            24  C2x C    22.5623  -22.5041
            25  C1x C    21.4003  -20.4583
            26  C1a C    33.5213  -16.3231
            27  O6a O    32.3963  -14.4379
            28  C5x C    21.4003  -21.8179
            29  O5x O    20.2321  -22.4855
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   28  29 2
            29    7   8 1
            30   11  12 1
            31   18  20 1
            32   25  28 1
///
ENTRY       C02822                      Compound
NAME        Cortisol 21-sulfate
FORMULA     C21H30O8S
MASS        442.1661
REMARK
REACTION    R02839
ENZYME      2.8.2.18
DBLINKS     CAS: 1253-43-6
            PubChem: 5770
            ChEBI: 16473
            LIPIDMAPS: LMST05020011
            3DMET: B04866
            NIKKAJI: J697.386H
ATOM        30
            1   C1z C    25.9161  -15.4333
            2   C1y C    25.9098  -16.8095
            3   C1z C    27.1071  -14.7484
            4   C1x C    24.7126  -14.7545
            5   C1a C    25.9098  -14.0941
            6   C1y C    24.7189  -17.5067
            7   C1x C    28.2610  -16.8279
            8   C1x C    28.2673  -15.4209
            9   C5a C    27.1132  -13.4093
            10  O1a O    28.4460  -14.3284
            11  C1y C    23.4887  -15.3778
            12  C1y C    23.5340  -16.8218
            13  C1x C    24.7312  -18.8768
            14  C1b C    28.4215  -12.6440
            15  O5a O    25.9530  -12.7305
            16  O1a O    22.3553  -14.7855
            17  C1z C    22.3614  -17.5130
            18  C1x C    23.5463  -19.5494
            19  O2a O    29.7544  -13.4710
            20  C2y C    22.3614  -18.8706
            21  C1x C    21.1828  -16.8403
            22  C1a C    22.3161  -16.1244
            23  S4a S    31.0936  -13.4647
            24  C2x C    21.1828  -19.5556
            25  C1x C    20.0228  -17.5130
            26  O1d O    31.0873  -12.1258
            27  O1d O    32.4325  -13.4647
            28  O1d O    31.0936  -14.8102
            29  C5x C    20.0228  -18.8706
            30  O5x O    18.8563  -19.5370
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   23  28 2
            28   24  29 1
            29   29  30 2
            30    7   8 1
            31   11  12 1
            32   18  20 1
            33   25  29 1
///
ENTRY       C02823                      Compound
NAME        Cyanocob(III)alamin;
            Cyanocobalamin;
            Dicopac;
            Vitamin B12 complex
FORMULA     C63H88CoN14O14P
MASS        1354.5674
REMARK      Same as: D00166
REACTION    R02999
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.16.1.6
DBLINKS     CAS: 68-19-9
            PubChem: 5771
            ChEBI: 17439
            KNApSAcK: C00001534
            NIKKAJI: J203.514F
ATOM        93
            1   Z   Co   23.0566  -15.4147 #+
            2   N2x N    21.7276  -14.1535
            3   N1y N    21.7276  -16.8112
            4   N2x N    24.4304  -14.1985
            5   N2x N    24.4004  -16.7811
            6   N5x N    25.1704  -25.5382
            7   C1z C    20.5041  -14.3485
            8   C2y C    21.9454  -12.9373
            9   C1y C    20.5041  -16.6309
            10  C2y C    21.9303  -18.0348
            11  C2y C    24.1676  -12.9747
            12  C2y C    25.6766  -14.3111
            13  C2y C    24.1827  -17.9897
            14  C2y C    25.6466  -16.6159
            15  C8y C    26.3341  -25.9061
            16  C8x C    24.4571  -26.5293
            17  C1z C    19.9408  -13.2299
            18  C1a C    19.2877  -14.6790
            19  C1y C    20.8343  -12.3590
            20  C2y C    23.0640  -12.5169
            21  C1y C    19.9408  -17.7345
            22  C1z C    20.8343  -18.6130
            23  C2y C    23.0640  -18.4702
            24  C1z C    25.2488  -12.3590
            25  C1y C    26.1722  -13.1774
            26  C2x C    26.1347  -15.4598
            27  C1y C    25.2638  -18.5830
            28  C1z C    26.1722  -17.7345
            29  C8y C    26.3265  -27.1299
            30  C8x C    27.3852  -25.3055
            31  N4y N    25.1704  -27.5127
            32  C1b C    17.0922  -13.2225
            33  C1a C    19.6105  -12.0213
            34  C1b C    20.8568  -11.1204
            35  C1a C    23.0566  -11.2630
            36  C1b C    18.6045  -17.8621
            37  C1b C    20.4693  -20.8242
            38  C1a C    21.7331  -21.3707
            39  C1a C    23.0566  -19.7090
            40  C1b C    25.2412  -11.1054
            41  C1a C    23.8374  -10.0064
            42  C1b C    27.4184  -13.1700
            43  C1b C    25.3914  -19.8216
            44  C1a C    27.3733  -17.4193
            45  C1a C    26.6300  -18.9056
            46  C8x C    27.3852  -27.7380
            47  C8y C    28.4438  -25.9061
            48  C1y C    19.5786  -29.6958
            49  C5a C    16.4841  -12.1489
            50  C1b C    19.7908  -10.4973
            51  C5a C    18.1690  -19.0108
            52  C1b C    19.2481  -21.1673
            53  C5a C    26.3148  -10.4823
            54  C1b C    28.0191  -12.0888
            55  C1b C    26.5175  -20.3321
            56  C8y C    28.4438  -27.1299
            57  C1a C    29.5023  -25.3055
            58  C1y C    19.2107  -28.5247
            59  O2x O    18.5199  -30.2965
            60  N1a N    15.2453  -12.1339
            61  O5a O    17.1072  -11.0827
            62  C5a C    19.8058   -9.2511
            63  N1a N    16.9454  -19.2135
            64  O5a O    18.9500  -19.9568
            65  C5a C    19.2407  -22.4136
            66  N1a N    26.3074   -9.2361
            67  O5a O    27.3960  -11.0978
            68  C5a C    29.2653  -12.0814
            69  C5a C    26.6377  -21.5633
            70  C1a C    29.5023  -27.7380
            71  C1y C    17.9795  -28.5097
            72  O1a O    19.9389  -27.5487
            73  C1y C    17.6041  -29.6658
            74  N1a N    18.7323   -8.6277
            75  O5a O    20.8868   -8.6428
            76  N1b N    18.1671  -23.0367
            77  O5a O    20.2993  -23.0443
            78  N1a N    29.8810  -11.0002
            79  O5a O    29.8958  -13.1624
            80  N1a N    25.6242  -22.2766
            81  O5a O    27.7787  -22.0815
            82  O2b O    17.2736  -27.5112
            83  C1b C    16.3503  -30.0862
            84  C1b C    18.1671  -24.3206
            85  P1b P    15.9148  -26.9106
            86  O1a O    16.0951  -31.3775
            87  C1c C    17.0485  -24.9661
            88  O2b O    17.0559  -26.2500
            89  O1c O    14.7738  -26.2500 #-
            90  O1c O    14.9839  -27.8415
            91  C1a C    15.9449  -24.3206
            92  C3b C    27.5800  -14.9100
            93  N3a N    28.9800  -14.9100
BOND        100
            1     1   3 1
            2     2   7 1
            3     2   8 2
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     4  12 2
            8     5  13 2
            9     5  14 1
            10    6  15 1
            11    6  16 2
            12    7  17 1
            13    7  18 1 #Down
            14    8  19 1
            15    8  20 1
            16    9  21 1
            17   10  22 1
            18   10  23 2
            19   11  24 1
            20   12  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 1
            24   15  29 2
            25   15  30 1
            26   16  31 1
            27   17  32 1 #Up
            28   17  33 1 #Down
            29   19  34 1 #Down
            30   20  35 1
            31   21  36 1 #Up
            32   22  37 1 #Down
            33   22  38 1 #Up
            34   23  39 1
            35   24  40 1 #Up
            36   24  41 1 #Down
            37   25  42 1 #Down
            38   27  43 1 #Down
            39   28  44 1
            40   28  45 1
            41   29  46 1
            42   30  47 2
            43   48  31 1 #Up
            44   32  49 1
            45   34  50 1
            46   36  51 1
            47   37  52 1
            48   40  53 1
            49   42  54 1
            50   43  55 1
            51   46  56 2
            52   47  57 1
            53   48  58 1
            54   48  59 1
            55   49  60 1
            56   49  61 2
            57   50  62 1
            58   51  63 1
            59   51  64 2
            60   52  65 1
            61   53  66 1
            62   53  67 2
            63   54  68 1
            64   55  69 1
            65   56  70 1
            66   58  71 1
            67   58  72 1 #Up
            68   73  59 1
            69   62  74 1
            70   62  75 2
            71   65  76 1
            72   65  77 2
            73   68  78 1
            74   68  79 2
            75   69  80 1
            76   69  81 2
            77   71  82 1 #Up
            78   73  83 1 #Down
            79   76  84 1
            80   82  85 1
            81   83  86 1
            82   84  87 1
            83   85  88 1
            84   85  89 1
            85   85  90 2
            86   87  91 1 #Down
            87    7   9 1
            88   11  20 2
            89   13  23 1
            90   14  26 2
            91   17  19 1
            92   21  22 1
            93   24  25 1
            94   27  28 1
            95   29  31 1
            96   47  56 1
            97   71  73 1
            98   87  88 1
            99   92  93 3
            100   1  92 1
///
ENTRY       C02824                      Compound
NAME        Cyclohexylsulfamate;
            Cyclohexylsulfamic acid;
            Cylamic acid;
            Cyclohexylamide sulfate
FORMULA     C6H13NO3S
MASS        179.0616
REMARK      Same as: D02442
REACTION    R02564
PATHWAY     ko00930  Caprolactam degradation
ENZYME      3.10.1.2
DBLINKS     CAS: 100-88-9
            PubChem: 5772
            ChEBI: 15964
            NIKKAJI: J4.986G
ATOM        11
            1   C1y C    17.5881  -15.2851
            2   N1b N    17.5881  -13.9810
            3   C1x C    16.4635  -15.9311
            4   C1x C    18.7306  -15.9311
            5   S4a S    19.1672  -13.0181
            6   C1x C    16.4635  -17.2471
            7   C1x C    18.7306  -17.2471
            8   O1d O    19.7576  -14.2683
            9   O1d O    20.4713  -12.3481
            10  O1d O    18.4972  -11.6823
            11  C1x C    17.5881  -17.9111
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     5  10 2
            10    6  11 1
            11    7  11 1
///
ENTRY       C02825                      Compound
NAME        Cypridina luciferin
FORMULA     C22H27N7O
MASS        405.2277
REACTION    R04063
ENZYME      1.13.12.6
DBLINKS     CAS: 7273-34-9
            PubChem: 5773
            ChEBI: 17073
            NIKKAJI: J433.666F
ATOM        30
            1   C8y C    22.0682  -16.3882
            2   N4y N    20.7384  -15.9447
            3   C8y C    22.3573  -17.7631
            4   N5x N    22.8906  -15.2637
            5   C8x C    19.7039  -16.8763
            6   C8y C    20.7510  -14.5441
            7   N4x N    21.3037  -18.6818
            8   C1b C    23.6810  -18.2063
            9   C8y C    22.0875  -14.1329
            10  C8y C    19.9802  -18.2386
            11  O5x O    19.6331  -13.7090
            12  C1b C    24.7281  -17.2812
            13  C1c C    22.5373  -12.8094
            14  C8y C    18.9329  -19.1637
            15  C1b C    26.0518  -17.7181
            16  C1b C    23.9059  -12.5396
            17  C1a C    21.6120  -11.7621
            18  C8y C    17.5515  -18.8681
            19  C8x C    19.0613  -20.5708
            20  N1b N    27.0989  -16.7929
            21  C1a C    24.3555  -11.2160
            22  C8y C    16.8382  -20.0889
            23  C8x C    16.8447  -17.6473
            24  N4x N    17.7827  -21.1298
            25  C2c C    28.4226  -17.2363
            26  C8x C    15.4248  -20.0889
            27  C8x C    15.4441  -17.6410
            28  N1a N    29.4699  -16.3110
            29  N2a N    28.7052  -18.6047
            30  C8x C    14.7374  -18.8618
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   22  26 1
            26   23  27 2
            27   25  28 1
            28   25  29 2
            29   26  30 2
            30    6   9 1
            31    7  10 1
            32   22  24 1
            33   27  30 1
///
ENTRY       C02827                      Compound
NAME        D-Glucose 6-sulfate
FORMULA     C6H12O9S
MASS        260.0202
REACTION    R00534
ENZYME      3.1.6.3
DBLINKS     PubChem: 5774
            ChEBI: 16809
            3DMET: B01605
            NIKKAJI: J2.197.724A
ATOM        16
            1   S4a S    24.2137  -20.4021
            2   O2a O    25.6169  -20.4150
            3   O1d O    24.2202  -19.0056
            4   O1d O    22.8106  -20.4021
            5   O1d O    24.2010  -21.8054
            6   C1b C    26.6916  -19.5140
            7   C1y C    27.8888  -20.2091
            8   C1y C    27.8888  -21.6188
            9   O2x O    29.1052  -19.5140
            10  C1y C    29.1052  -22.3139
            11  O1a O    26.6916  -22.3139
            12  C1y C    30.3282  -20.2091
            13  C1y C    30.3282  -21.6188
            14  O1a O    29.1052  -23.7105
            15  O1a O    31.5383  -19.5140
            16  O1a O    31.5383  -22.3139
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Either
            15   13  16 1 #Down
            16   12  13 1
///
ENTRY       C02828                      Compound
NAME        D-Phe-Pro-Arg-CH2Cl
FORMULA     C21H31ClN6O3
MASS        450.2146
ENZYME      3.4.21.5 (I)
DBLINKS     PubChem: 5775
            NIKKAJI: J2.740.186D
ATOM        31
            1   C1y C     0.1517    0.2690
            2   N1y N    -0.4724   -0.1448
            3   C5a C     0.1724    1.0138
            4   C1x C     0.7448   -0.1931
            5   C5a C    -1.0862    0.2931
            6   C1x C    -0.2621   -0.8655
            7   N1b N     1.2310    1.4379
            8   O5a O    -0.4690    1.4034
            9   C1x C     0.4966   -0.8724
            10  C1c C    -1.7966    0.0414
            11  O5a O    -1.0759    0.9724
            12  C1c C     1.9517    1.0517
            13  C1b C    -2.3793    0.5379
            14  N1a N    -1.8000   -0.7069
            15  C1b C     2.1862    0.3379
            16  C5a C     2.3793    1.6586
            17  C8y C    -3.0241    0.1552
            18  C1b C     1.7552   -0.2724
            19  C1b C     3.0966    1.4586
            20  O5a O     2.1276    2.3655
            21  C8x C    -3.0241   -0.5966
            22  C8x C    -3.6724    0.5379
            23  C1b C     2.1828   -0.8828
            24  X   Cl    3.2828    0.7345
            25  C8x C    -3.6724   -0.9759
            26  C8x C    -4.3345    0.1552
            27  N1b N     1.8690   -1.5552
            28  C8x C    -4.3345   -0.5966
            29  C2c C     2.4035   -2.0828
            30  N1a N     2.2276   -2.7862
            31  N2a N     3.1448   -1.8828
BOND        32
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11   12   7 1 #Up
            12   10  13 1
            13   10  14 1 #Down
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   17  22 2
            22   18  23 1
            23   19  24 1
            24   21  25 2
            25   22  26 1
            26   23  27 1
            27   25  28 1
            28   27  29 1
            29   29  30 1
            30   29  31 2
            31    6   9 1
            32   26  28 2
///
ENTRY       C02830                      Compound
NAME        Dipeptide (Xaa-Pro)
FORMULA     C7H11N2O3R
DBLINKS     PubChem: 5776
ATOM        13
            1   N1y N    19.1978  -14.3843
            2   C1y C    20.3156  -15.1735
            3   C1x C    19.6272  -13.0772
            4   C5a C    18.0045  -13.6960
            5   C1x C    21.4269  -14.3653
            6   C6a C    20.3156  -16.5438
            7   C1x C    21.0795  -13.0708
            8   C1c C    16.8111  -14.3843
            9   O5a O    18.0045  -12.3258
            10  O6a O    19.1220  -17.2195
            11  O6a O    21.5278  -17.2636
            12  N1a N    15.4804  -13.8350
            13  R   R    16.8111  -15.7608
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1 #Down
            12    8  13 1
            13    5   7 1
///
ENTRY       C02834                      Compound
NAME        Heparin-glucosamine
FORMULA     (C34H55N3O42S5)n
DBLINKS     PubChem: 5777
ATOM        86
            1   C1y C     0.5690    0.3138
            2   C1y C     0.5690   -0.2207
            3   O2a O     1.0310    0.5793
            4   O2x O     0.1138    0.5793
            5   C1y C     0.1138   -0.4862
            6   N1b N     1.0310   -0.4862
            7   C1y C     1.4966    0.8517
            8   C1y C    -0.3517    0.3138
            9   C1y C    -0.3517   -0.2207
            10  O1a O     0.1138   -1.0172
            11  S4a S     1.0345   -1.0172
            12  C1y C     1.4966    1.3828
            13  C1y C     1.9586    0.5793
            14  C1b C    -0.8138    0.5793
            15  O2a O    -0.8138   -0.4862
            16  O1d O     1.1724   -1.5310
            17  O1d O     1.4931   -1.2828
            18  O1d O     0.5724   -1.2828
            19  O2x O     1.9586    1.6483
            20  C6a C     1.0310    1.6483
            21  C1y C     2.4207    0.8517
            22  O1a O     1.9586    0.0517
            23  O2a O    -1.2759    0.3138
            24  C1y C    -1.2759   -0.7517
            25  C1y C     2.4207    1.3828
            26  O6a O     0.5690    1.3828
            27  O6a O     1.0310    2.1828
            28  O2a O     2.8828    0.5793
            29  S4a S    -1.7379    0.5793
            30  O2x O    -1.7345   -0.4862
            31  C1y C    -1.2759   -1.2862
            32  O2a O     2.8828    1.6483
            33  S4a S     3.3414    0.3172
            34  O1d O    -2.1966    0.3103
            35  O1d O    -1.7379    1.1103
            36  O1d O    -1.5966    0.0655
            37  C1y C    -2.1966   -0.7517
            38  C1y C    -1.7345   -1.5483
            39  O1a O    -0.8138   -1.5483
            40  C1y C     3.3414    1.9138
            41  O1d O     3.4793   -0.2034
            42  O1d O     3.8034    0.0483
            43  O1d O     2.8793    0.0448
            44  C1y C    -2.1966   -1.2862
            45  C6a C    -2.6621   -0.4862
            46  O1a O    -1.7310   -2.0862
            47  C1y C     3.3414    2.4483
            48  C1y C     3.8069    1.6483
            49  O2a O    -2.6621   -1.5483
            50  O6a O    -3.1241   -0.7517
            51  O6a O    -2.6621    0.0517
            52  O2x O     3.8069    2.7172
            53  C1b C     2.8828    2.7172
            54  C1y C     4.2655    1.9138
            55  O1a O     3.8069    1.1172
            56  C1y C    -3.1241   -1.8172
            57  C1y C     4.2655    2.4483
            58  O2a O     2.4207    2.4483
            59  N1b N     4.7276    1.6483
            60  C1y C    -3.1241   -2.3517
            61  O2x O    -3.5828   -1.5483
            62  O1a O     4.7276    2.7138
            63  S4a S     1.9586    2.7172
            64  C5a C     5.1862    1.3828
            65  C1y C    -3.5828   -2.6172
            66  N1b N    -2.6621   -2.6172
            67  C1y C    -4.0448   -1.8172
            68  Z   *     5.5000    2.4483
            69  O1d O     1.4966    2.4483
            70  O1d O     1.9586    3.2483
            71  O1d O     2.0966    2.2000
            72  C1a C     5.6483    1.6517
            73  O5a O     5.1862    0.8517
            74  C1y C    -4.0448   -2.3517
            75  O1a O    -3.5828   -3.1483
            76  C5a C    -2.1966   -2.8828
            77  C1b C    -4.5069   -1.5483
            78  O1a O    -4.5069   -2.6172
            79  C1a C    -1.7379   -2.6138
            80  O5a O    -2.1966   -3.4138
            81  O2a O    -4.9690   -1.8172
            82  S4a S    -5.4310   -1.5483
            83  O1d O    -5.8931   -1.8172
            84  O1d O    -5.4310   -1.0172
            85  O1d O    -5.2966   -2.0655
            86  Z   *    -6.6276   -1.5483
BOND        90
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 1 #Down
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1
            23   24  15 1 #Up
            24   19  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 1 #Down
            28   23  29 1
            29   24  30 1
            30   24  31 1
            31   25  32 1 #Up
            32   28  33 1
            33   29  34 1
            34   29  35 2
            35   29  36 2
            36   30  37 1
            37   31  38 1
            38   31  39 1 #Down
            39   40  32 1 #Down
            40   33  41 1
            41   33  42 2
            42   33  43 2
            43   37  44 1
            44   37  45 1 #Up
            45   38  46 1 #Up
            46   40  47 1
            47   40  48 1
            48   44  49 1 #Down
            49   45  50 1
            50   45  51 2
            51   47  52 1
            52   47  53 1 #Up
            53   48  54 1
            54   48  55 1 #Up
            55   56  49 1 #Down
            56   52  57 1
            57   53  58 1
            58   54  59 1 #Down
            59   56  60 1
            60   56  61 1
            61   57  62 1 #Down
            62   58  63 1
            63   59  64 1
            64   60  65 1
            65   60  66 1 #Down
            66   61  67 1
            67   62  68 1
            68   63  69 1
            69   63  70 2
            70   63  71 2
            71   64  72 1
            72   64  73 2
            73   65  74 1
            74   65  75 1 #Up
            75   66  76 1
            76   67  77 1 #Up
            77   74  78 1 #Down
            78   76  79 1
            79   76  80 2
            80   77  81 1
            81   81  82 1
            82   82  83 1
            83   82  84 1
            84   82  85 2
            85   83  86 1
            86    8   9 1
            87   21  25 1
            88   38  44 1
            89   54  57 1
            90   67  74 1
BRACKET     1    -6.3000   -1.9207   -6.3000   -1.3793
            1     5.1103    2.8483    5.1103    2.3207
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
            1   33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48
            1   49  50  51  52  53  54  55  56  57  58  59  60  61  62  63  64
            1   65  66  67  69  70  71  72  73  74  75  76  77  78  79  80  81
            1   82  83  84  85
  REPEAT    1
///
ENTRY       C02835                      Compound
NAME        Imidazole-4-acetate;
            Imidazoleacetic acid;
            4-Imidazoleacetate
FORMULA     C5H6N2O2
MASS        126.0429
REACTION    R04065 R04066 R04068
PATHWAY     ko00340  Histidine metabolism
ENZYME      1.2.1.3         1.14.13.5       6.3.4.8
DBLINKS     CAS: 645-65-8
            PubChem: 5778
            ChEBI: 16974
            3DMET: B00507
            NIKKAJI: J38.564F
ATOM        9
            1   C8y C    -0.3517    0.0586
            2   C8x C    -0.0931   -0.7310
            3   N5x N    -1.1759    0.0586
            4   C1b C     0.1345    0.7241
            5   N4x N    -0.7621   -1.2138
            6   C8x C    -1.4310   -0.7310
            7   C6a C     0.9552    0.6379
            8   O6a O     1.4379    1.3069
            9   O6a O     1.2897   -0.1138
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     7   9 2
            9     5   6 1
///
ENTRY       C02837                      Compound
NAME        L-Lysine 1,6-lactam;
            L-2-Amino-hexano-6-lactam;
            L-alpha-Aminocaprolactam
FORMULA     C6H12N2O
MASS        128.095
REACTION    R00463 R04736
ENZYME      3.5.2.11        5.1.1.15
DBLINKS     PubChem: 5779
            ChEBI: 17342
            NIKKAJI: J207.954B
ATOM        9
            1   C1y C    31.6428  -12.1232
            2   C5x C    31.3386  -10.7600
            3   C1x C    30.7594  -13.2054
            4   N1a N    33.0059  -12.4508
            5   N1x N    30.0808  -10.1400
            6   O5x O    32.4442   -9.8943
            7   C1x C    29.3554  -13.1937
            8   C1x C    28.8172  -10.7249
            9   C1x C    28.4954  -12.0881
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     8   9 1
///
ENTRY       C02838                      Compound
NAME        L-Octanoylcarnitine
FORMULA     C15H29NO4
MASS        287.2097
REMARK
REACTION    R03779
ENZYME      2.3.1.137
DBLINKS     PubChem: 5780
            ChEBI: 18102
            LIPIDMAPS: LMFA07070002
            PDB-CCD: OCB
            3DMET: B00508
            NIKKAJI: J513.375K
ATOM        20
            1   C1c C    26.3651  -16.2402
            2   O7a O    25.1467  -16.9398
            3   C1b C    27.5778  -16.9339
            4   C1b C    26.3594  -14.8352
            5   C7a C    23.9343  -16.2402
            6   N1d N    27.5835  -18.3389 #+
            7   C6a C    27.5778  -14.1299
            8   C1b C    22.7218  -16.9398
            9   O6a O    23.9343  -14.8411
            10  C1a C    28.8662  -18.9684
            11  C1a C    26.3651  -19.0442
            12  C1a C    27.9450  -19.8313
            13  O6a O    27.5719  -12.7308
            14  O7a O    28.7903  -14.8352 #-
            15  C1b C    21.5151  -16.2460
            16  C1b C    20.3083  -16.9455
            17  C1b C    19.0957  -16.2576
            18  C1b C    17.8832  -16.9514
            19  C1b C    16.6706  -16.2635
            20  C1a C    15.4581  -16.9631
BOND        19
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    8  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C02839                      Compound
NAME        L-Tyrosyl-tRNA(Tyr)
FORMULA     C24H30N6O12PR(C5H8O6PR)n
REACTION    R02918 R08519
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.1
DBLINKS     PubChem: 5781
            ChEBI: 29161
ATOM        57
            1   C1c C     8.0997  -20.5782
            2   C7a C     7.4238  -20.1368
            3   C1b C     8.8238  -20.1747
            4   N1a N     8.1238  -21.4092
            5   O6a O     6.6997  -20.5402
            6   O7a O     7.4208  -19.3083
            7   N4y N     7.9497  -17.6717
            8   C8y C     8.5842  -18.1097
            9   C8x C     8.2359  -16.8441
            10  C8y C     9.3152  -17.5717
            11  N5x N     8.6635  -18.9510
            12  N5x N     9.0946  -16.8476
            13  C8y C    10.0601  -17.8993
            14  C8x C     9.4497  -19.2993
            15  N5x N    10.1566  -18.7821
            16  N1a N    10.7152  -17.4097
            17  C1y C     3.4152  -15.2579
            18  C1y C     3.1635  -14.4992
            19  C1y C     4.2255  -15.2579
            20  O2b O     2.8462  -16.2958
            21  O2x O     3.8049  -14.0303
            22  C1b C     2.7773  -13.6889
            23  C1y C     4.4600  -14.5096
            24  O1a O     4.7014  -15.8992
            25  P1b P     2.8462  -17.0992
            26  O2b O     1.9807  -13.6889
            27  R   R     5.2255  -14.2682
            28  O2b O     4.4428  -17.1061
            29  O1c O     2.8462  -17.8924
            30  O1c O     2.0531  -17.0992
            31  P1b P     0.6531  -13.6889
            32  C1b C     5.3393  -17.1061
            33  O2b O     0.6531  -12.8924
            34  O1c O     0.6531  -14.4889
            35  O1c O    -0.1434  -13.6889
            36  C1y C     5.8842  -17.9061
            37  C1y C     0.6531  -12.0958
            38  C1y C     6.1324  -18.6648
            39  O2x O     6.5255  -17.4406
            40  C1y C     0.4049  -11.3337
            41  C1y C     1.4669  -12.0958
            42  C1y C     6.9497  -18.6648
            43  O1a O     5.6884  -19.3602
            44  C1y C     7.1773  -17.9165
            45  O2x O     1.0462  -10.8734
            46  C1b C     0.0255  -10.5734
            47  C1y C     1.7014  -11.3441
            48  O1a O     1.9428  -12.7372
            49  O1a O    -0.7676  -10.5734
            50  R   R     2.4669  -11.1061
            51  C8x C    10.2572  -20.1953
            52  C8y C     9.5404  -20.5971
            53  C8x C     9.5300  -21.4187
            54  C8x C    10.2364  -21.8386
            55  C8y C    10.9531  -21.4368
            56  C8x C    10.9636  -20.6151
            57  O1a O    11.6623  -21.8583
BOND        62
            1     1   3 1
            2     1   4 1 #Down
            3     7   8 1
            4     7   9 1
            5     8  10 2
            6     8  11 1
            7     9  12 2
            8    10  13 1
            9    11  14 2
            10   13  15 2
            11   13  16 1
            12   17  18 1
            13   17  19 1
            14   17  20 1 #Down
            15   18  21 1
            16   18  22 1 #Up
            17   19  23 1
            18   19  24 1 #Down
            19   20  25 1
            20   22  26 1
            21   23  27 1 #Up
            22   25  28 1
            23   25  29 1
            24   25  30 2
            25   26  31 1
            26   28  32 1
            27   31  33 1
            28   31  34 1
            29   31  35 2
            30   36  32 1 #Up
            31   37  33 1 #Down
            32   36  38 1
            33   36  39 1
            34   37  40 1
            35   37  41 1
            36   38  42 1
            37   38  43 1 #Down
            38   39  44 1
            39   40  45 1
            40   40  46 1 #Up
            41   41  47 1
            42   41  48 1 #Down
            43   42   6 1 #Down
            44   44   7 1 #Up
            45   46  49 1
            46   47  50 1 #Up
            47   21  23 1
            48   42  44 1
            49   45  47 1
            50   10  12 1
            51   14  15 1
            52    2   5 2
            53    2   6 1
            54    3  52 1
            55   51  52 2
            56   52  53 1
            57   53  54 2
            58   54  55 1
            59   55  56 2
            60   56  51 1
            61    1   2 1
            62   55  57 1
BRACKET     1     1.3000  -14.1300    1.3000  -13.2500
            1     3.6000  -16.6200    3.6000  -17.5100
            1  n
  ORIGINAL  1   17  18  19  20  21  22  23  24  25  26  27  29  30
  REPEAT    1
///
ENTRY       C02840                      Compound
NAME        Linear DNA duplexes
FORMULA     (C10H17O8PR2(C5H8O5PR)n)2
DBLINKS     PubChem: 5782
ATOM        66
            1   C1y C    -3.7103    0.3724
            2   C1y C    -3.4966   -0.2724
            3   O2x O    -3.1690    0.7621
            4   C1b C    -4.3862    0.5897
            5   C1x C    -2.8103   -0.2724
            6   O2b O    -3.9138   -0.8483
            7   C1y C    -2.6172    0.3586
            8   O2b O    -4.5310    1.5517
            9   P1b P    -3.9138   -1.5552
            10  R   R    -1.9690    0.5655
            11  P1b P    -5.1966    1.5517
            12  O2b O    -3.2069   -1.5552
            13  O1c O    -3.9172   -2.2655
            14  O1c O    -4.6241   -1.5517
            15  O2b O    -5.1897    2.2138
            16  O1c O    -5.2000    0.8828
            17  O1c O    -5.8586    1.5517
            18  C1b C    -3.0621   -2.5207
            19  C1y C    -4.8000    2.7552
            20  C1y C    -2.3897   -2.7414
            21  C1y C    -5.0069    3.3897
            22  C1x C    -4.1138    2.7552
            23  O2x O    -1.8448   -2.3483
            24  C1y C    -2.1793   -3.3828
            25  O2x O    -4.4690    3.7793
            26  C1b C    -5.6414    3.5897
            27  C1y C    -3.9138    3.3793
            28  C1y C    -1.2966   -2.7483
            29  C1x C    -1.4897   -3.3828
            30  O1a O    -2.5966   -3.9552
            31  O1a O    -6.1379    3.1414
            32  R   R    -3.2655    3.5793
            33  R   R    -0.6207   -2.5276
            34  C1y C     3.7103    0.2379
            35  C1y C     3.5000   -0.4069
            36  O2x O     3.1690    0.6276
            37  C1b C     4.3862    0.4552
            38  C1x C     2.8138   -0.4069
            39  O2b O     3.9138   -0.9828
            40  C1y C     2.6172    0.2241
            41  O2b O     4.5345    1.4207
            42  P1b P     3.9172   -1.6897
            43  R   R     1.9690    0.4310
            44  P1b P     5.1966    1.4172
            45  O2b O     3.2069   -1.6897
            46  O1c O     3.9172   -2.4000
            47  O1c O     4.6241   -1.6862
            48  O2b O     5.1897    2.0793
            49  O1c O     5.2000    0.7483
            50  O1c O     5.8586    1.4207
            51  C1b C     3.0655   -2.6552
            52  C1y C     4.8000    2.6207
            53  C1y C     2.3897   -2.8759
            54  C1y C     5.0069    3.2552
            55  C1x C     4.1138    2.6207
            56  O2x O     1.8448   -2.4828
            57  C1y C     2.1793   -3.5172
            58  O2x O     4.4690    3.6483
            59  C1b C     5.6414    3.4552
            60  C1y C     3.9172    3.2448
            61  C1y C     1.2966   -2.8828
            62  C1x C     1.4897   -3.5172
            63  O1a O     2.5966   -4.0897
            64  O1a O     6.1379    3.0069
            65  R   R     3.2655    3.4448
            66  R   R     0.6207   -2.6621
BOND        70
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   19  15 1 #Down
            19   20  18 1 #Up
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1 #Up
            33   34  35 1
            34   34  36 1
            35   34  37 1 #Down
            36   35  38 1
            37   35  39 1 #Up
            38   36  40 1
            39   37  41 1
            40   39  42 1
            41   40  43 1 #Down
            42   41  44 1
            43   42  45 1
            44   42  46 1
            45   42  47 2
            46   44  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1
            50   52  48 1 #Up
            51   53  51 1 #Down
            52   52  54 1
            53   52  55 1
            54   53  56 1
            55   53  57 1
            56   54  58 1
            57   54  59 1 #Down
            58   55  60 1
            59   56  61 1
            60   57  62 1
            61   57  63 1 #Up
            62   59  64 1
            63   60  65 1 #Down
            64   61  66 1 #Down
            65    5   7 1
            66   25  27 1
            67   28  29 1
            68   38  40 1
            69   58  60 1
            70   61  62 1
BRACKET     1    -4.8207    0.9690   -4.1000    0.9690
            1    -2.7897   -2.1310   -3.5000   -2.1310
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   9  10  12  13  14
  REPEAT    1
            2     4.0793    0.8276    4.8000    0.8276
            2     3.5000   -2.2621    2.7690   -2.2621
            2  n
  ORIGINAL  2   34  35  36  37  38  39  40  42  43  45  46  47
  REPEAT    2
///
ENTRY       C02843                      Compound
NAME        Long-chain acyl-CoA
FORMULA     C23H38N7O17P3S(CH2)2n
REACTION    R02620 R05190
ENZYME      1.2.1.50        2.3.1.86
DBLINKS     PubChem: 5783
            ChEBI: 33184
ATOM        52
            1   N4y N    34.5036  -17.0437
            2   C1y C    33.9762  -19.2583
            3   C8y C    32.2773  -17.0437
            4   C8x C    34.5094  -15.7608
            5   O2x O    32.9219  -18.4966
            6   C1y C    33.5897  -20.4592
            7   C8y C    32.2773  -15.7608
            8   N5x N    31.1584  -17.6998
            9   N5x N    33.3964  -15.1105
            10  C1y C    31.8848  -19.2406
            11  C1y C    32.2890  -20.4592
            12  O1a O    34.2695  -21.3444
            13  C8y C    31.1584  -15.1222
            14  C8x C    30.0569  -17.0437
            15  C1b C    30.6956  -18.8656
            16  O2b O    31.6388  -21.3731
            17  N5x N    30.0569  -15.7608
            18  N1a N    31.1584  -13.9151
            19  O2b O    29.0197  -19.7618
            20  P1b P    30.2854  -21.3614
            21  P1b P    26.9170  -19.7151
            22  O1c O    30.3092  -20.0787
            23  O1c O    29.1077  -21.3208
            24  O1c O    30.3437  -22.6444
            25  O2c O    26.9170  -22.4801
            26  O1c O    26.9287  -18.3563
            27  O1c O    25.7097  -19.7618
            28  P1b P    26.9227  -25.1512
            29  O2b O    28.2527  -25.1220
            30  O1c O    26.9752  -26.6568
            31  O1c O    25.6456  -25.1278
            32  C1b C    29.3481  -24.4891
            33  C1d C    30.4553  -25.1220
            34  C1c C    31.5568  -24.4891
            35  C1a C    30.4378  -26.2584
            36  C1a C    30.4261  -23.8796
            37  C5a C    32.6640  -25.1220
            38  O1a O    31.5568  -23.4220
            39  N1b N    33.7654  -24.4891
            40  O5a O    32.6640  -26.3291
            41  C1b C    34.8668  -25.1220
            42  C1b C    35.9740  -24.4891
            43  C5a C    37.0754  -25.1220
            44  N1b N    38.1769  -24.4891
            45  O5a O    37.0754  -26.3991
            46  C1b C    39.2841  -25.1220
            47  C1b C    40.3855  -24.4834
            48  S2a S    41.4867  -25.1220
            49  C5a C    42.6991  -24.4220
            50  C1b C    44.4016  -25.1220
            51  O5a O    42.6991  -23.0220
            52  C1a C    46.1040  -24.3520
BOND        54
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  11 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   49  51 2
            54   50  52 1
BRACKET     1    43.6800  -25.8300   43.6800  -24.0800
            1    44.9400  -24.0800   44.9400  -25.8300
            1  2n
  ORIGINAL  1   50
  REPEAT    1
///
ENTRY       C02845                      Compound
NAME        Methyl ethyl ketone;
            Ethyl methyl ketone;
            2-Butanone;
            MEK
FORMULA     C4H8O
MASS        72.0575
DBLINKS     CAS: 78-93-3
            PubChem: 5784
            ChEBI: 28398
            NIKKAJI: J1.960G
ATOM        5
            1   C5a C    17.7877  -15.1200
            2   C1b C    18.9968  -15.8210
            3   C1a C    16.5723  -15.8210
            4   O5a O    17.7877  -13.7181
            5   C1a C    20.2056  -15.1200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C02846                      Compound
NAME        N,N-Dimethylaniline;
            Dimethylaminobenzene;
            N,N-Dimethylbenzenamine
FORMULA     C8H11N
MASS        121.0891
REACTION    R03344
ENZYME      1.14.13.8
DBLINKS     CAS: 121-69-7
            PubChem: 5785
            ChEBI: 16269
            NIKKAJI: J2.488K
ATOM        9
            1   C8y C    18.4100  -14.3863
            2   C8x C    17.2003  -15.0776
            3   C8x C    19.6262  -15.0776
            4   N1c N    18.4037  -12.9909
            5   C8x C    17.2003  -16.4859
            6   C8x C    19.6262  -16.4859
            7   C1a C    19.7469  -12.0132
            8   C1a C    17.1938  -12.0897
            9   C8x C    18.4100  -17.1963
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     6   9 1
///
ENTRY       C02847                      Compound
NAME        N-Acetyl amino acid
FORMULA     C4H6NO3R
DBLINKS     PubChem: 5786
ATOM        9
            1   C1c C    19.0256  -14.4473
            2   N1b N    17.8087  -15.1490
            3   C6a C    19.0256  -13.0501
            4   R   R    20.2361  -15.1490
            5   C5a C    17.8087  -16.5526
            6   O6a O    20.2361  -12.3547
            7   O6a O    17.8087  -12.3547
            8   C1a C    16.5982  -17.2482
            9   O5a O    19.0256  -17.2482
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C02848                      Compound
NAME        N-Acetyl-D-galactosaminide
FORMULA     C8H14NO6R
DBLINKS     PubChem: 5787
            ChEBI: 28761
ATOM        16
            1   C1y C    19.5832  -14.4071
            2   C1y C    19.5832  -13.0035
            3   C1y C    18.3600  -15.1090
            4   N1b N    20.8638  -15.1090
            5   O2x O    18.3600  -12.3082
            6   O2a O    20.7938  -12.3082
            7   C1y C    17.1431  -14.4071
            8   O1a O    18.3600  -16.4361
            9   C5a C    20.8703  -16.6461
            10  C1y C    17.1431  -13.0035
            11  R   R    22.0043  -13.0099
            12  O1a O    15.9455  -15.1090
            13  C1a C    22.0808  -17.3480
            14  O5a O    19.6532  -17.3480
            15  C1b C    15.9455  -12.3082
            16  O1a O    14.8701  -13.2095
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1
///
ENTRY       C02850                      Compound
NAME        N-Acyl-L-amino acid
FORMULA     C3H3NO3R2
REACTION    R01263
ENZYME      3.5.1.14
DBLINKS     PubChem: 5788
            ChEBI: 48927
ATOM        9
            1   C1c C    19.0256  -14.4473
            2   N1b N    17.8087  -15.1490
            3   C6a C    19.0256  -13.0501
            4   R   R    20.2361  -15.1490
            5   C5a C    17.8087  -16.5526
            6   O6a O    20.2361  -12.3547
            7   O6a O    17.8087  -12.3547
            8   O5a O    19.0256  -17.2482
            9   R   R    16.5982  -17.2482
BOND        8
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2
            8     5   9 1
///
ENTRY       C02851                      Compound
NAME        N-Acyl-L-citrulline
FORMULA     C7H12N3O4R
DBLINKS     PubChem: 5789
ATOM        15
            1   C1c C    17.2278  -12.6930
            2   C1b C    18.4446  -13.3948
            3   N1b N    16.0174  -13.3948
            4   C6a C    17.2278  -11.2895
            5   C1b C    18.4446  -14.7917
            6   C5a C    16.0174  -14.7917
            7   O6a O    18.4446  -10.5942
            8   O6a O    16.0174  -10.5942
            9   C1b C    19.6550  -15.4935
            10  O5a O    17.2278  -15.4935
            11  R   R    14.8072  -15.4935
            12  N1b N    19.6550  -16.8906
            13  C5a C    20.8654  -17.5923
            14  N1a N    20.8654  -18.9959
            15  O5a O    22.0821  -16.8906
BOND        14
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
///
ENTRY       C02852                      Compound
NAME        N-Ethylglycocyamine
FORMULA     C8H17NO5
MASS        207.1107
DBLINKS     PubChem: 5790
            NIKKAJI: J2.740.222D
ATOM        14
            1   C1c C     0.1517    0.2069
            2   C1c C     0.8690   -0.2069
            3   C1c C    -0.5621   -0.2069
            4   O1a O     0.1517    1.0310
            5   C1c C     1.5828    0.2069
            6   O1a O     0.8690   -1.0310
            7   C2b C    -1.2759    0.2069
            8   O1a O    -0.5621   -1.0310
            9   C1b C     2.2966   -0.2069
            10  O1a O     1.5828    1.0310
            11  N2b N    -1.9897   -0.2069
            12  O1a O     3.0103    0.2069
            13  C1b C    -2.7034    0.2069
            14  C1a C    -3.4207   -0.2069
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    9  12 1
            12   11  13 1
            13   13  14 1
///
ENTRY       C02853                      Compound
NAME        N-Formyl amino acid
FORMULA     C3H4NO3R
DBLINKS     PubChem: 5791
ATOM        8
            1   C1c C    18.4245  -14.3999
            2   N1b N    17.2080  -15.1014
            3   C6a C    18.4245  -13.0032
            4   R   R    19.6344  -15.1014
            5   C4a C    17.2080  -16.5044
            6   O6a O    19.6344  -12.3081
            7   O6a O    17.2080  -12.3081
            8   O4a O    18.4245  -17.1995
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2
///
ENTRY       C02854                      Compound
NAME        N-Furfurylformamide
FORMULA     C6H7NO2
MASS        125.0477
DBLINKS     PubChem: 5792
ATOM        9
            1   C8y C    17.6061  -15.1116
            2   C8x C    17.6061  -16.3592
            3   O2x O    16.5302  -14.4877
            4   C1b C    18.6877  -14.4935
            5   C8x C    15.4600  -16.3592
            6   C8x C    15.4600  -15.1116
            7   N1b N    20.3774  -15.1289
            8   C4a C    21.4590  -14.5050
            9   O4a O    21.4590  -13.2631
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 2
            9     5   6 2
///
ENTRY       C02855                      Compound
NAME        N-Phospho-D-lombricine
FORMULA     C6H16N4O9P2
MASS        350.0393
REACTION    R03691
PATHWAY     ko00260  Glycine, serine and threonine metabolism
ENZYME      2.7.3.5
DBLINKS     PubChem: 5793
            ChEBI: 35265
            3DMET: B01606
            NIKKAJI: J2.740.230E
ATOM        21
            1   P1b P    15.1953  -15.4172
            2   O2b O    13.6400  -15.3694
            3   O2b O    16.4516  -15.4172
            4   O1c O    15.1953  -16.8012
            5   O1c O    15.1953  -14.1221
            6   C1b C    13.6400  -14.1628
            7   C1b C    17.9018  -16.2365
            8   C1c C    12.5994  -13.5651
            9   C1b C    19.0032  -15.6553
            10  C6a C    12.5994  -12.3584
            11  N1a N    11.0995  -14.2458
            12  N1b N    20.2138  -16.4503
            13  O6a O    13.6400  -11.7552
            14  O6a O    11.5534  -11.7552
            15  C2c C    21.6544  -15.4118
            16  N1b N    22.7612  -16.1865
            17  N2a N    21.6487  -14.2107
            18  P1b P    24.5581  -16.1811
            19  O1c O    25.8533  -16.1811
            20  O1c O    24.5581  -17.5852
            21  O1c O    24.5581  -14.7365
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
///
ENTRY       C02856                      Compound
NAME        N3'-Acetylapramycin
FORMULA     C23H43N5O12
MASS        581.2908
DBLINKS     PubChem: 5794
            NIKKAJI: J2.740.539H
ATOM        40
            1   C1y C    19.1391  -15.0795
            2   C1y C    18.2033  -14.5940
            3   O2x O    20.6080  -14.3334
            4   C1y C    18.4460  -13.8714
            5   O2x O    16.6219  -15.2810
            6   C1x C    18.7837  -15.7429
            7   C1y C    21.3008  -15.5476
            8   C1y C    16.9950  -14.5347
            9   O1a O    19.0158  -12.9620
            10  C1y C    16.0414  -14.1261
            11  C1y C    20.3651  -15.0619
            12  O2a O    21.3008  -18.2779
            13  N1b N    16.6575  -13.2910
            14  O2a O    14.9339  -14.7776
            15  N1a N    20.7419  -16.3154
            16  C1y C    22.5387  -17.9404
            17  C1a C    17.1936  -11.9384
            18  C1y C    14.9339  -12.5684
            19  C1y C    23.7587  -18.3548
            20  C1y C    21.7866  -18.9946
            21  O2x O    14.2410  -11.3601
            22  C1y C    13.9982  -12.0887
            23  C1x C    24.8782  -17.9522
            24  N1b N    24.3925  -17.2355
            25  C1y C    22.7697  -18.6746
            26  O1a O    20.3968  -18.7969
            27  C1y C    12.7840  -12.0234
            28  C1y C    12.4108  -12.7697
            29  O1a O    14.2113  -13.2544
            30  C1y C    24.2326  -19.1190
            31  C5a C    26.0897  -16.4035
            32  O1a O    22.1822  -19.8523
            33  C1y C    11.8364  -11.6148
            34  C1b C    12.2983  -10.8508
            35  O1a O    11.5284  -12.7697
            36  N1a N    25.4705  -18.7813
            37  C1a C    26.7233  -15.2842
            38  O5a O    26.7412  -17.5170
            39  N1a N     9.8592  -12.1511
            40  O1a O    13.0861   -9.8321
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1
            26   21  27 1
            27   22  28 1
            28   22  29 1
            29   23  30 1
            30   24  31 1
            31   25  32 1
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   30  36 1
            36   31  37 1
            37   31  38 2
            38   33  39 1
            39   34  40 1
            40    7  11 1
            41    8  10 1
            42   25  30 1
            43   28  33 1
///
ENTRY       C02857                      Compound
NAME        N3'-Acetylkanamycin
FORMULA     C20H35N3O11R2
DBLINKS     PubChem: 5795
            ChEBI: 28500
ATOM        36
            1   C1y C    -0.8379    0.5517
            2   C1y C    -0.8379   -0.2138
            3   C1y C    -0.1690    0.9414
            4   O2a O    -1.8310    1.0655
            5   C1x C    -0.1690   -0.6069
            6   N1b N    -1.3000   -0.6931
            7   C1y C     0.5034    0.5517
            8   O1a O    -0.1690    1.7035
            9   C1y C    -2.9448    0.6759
            10  C1y C     0.5034   -0.2138
            11  C5a C    -1.1207   -1.3310
            12  O2a O     1.9517    1.0345
            13  O2x O    -3.6138    1.0655
            14  C1y C    -2.9448   -0.0897
            15  N1a N     1.1724   -0.6069
            16  C1a C    -1.5828   -1.8103
            17  O5a O    -0.4724   -1.4931
            18  C1y C     3.3310    0.5517
            19  C1y C    -4.2793    0.6759
            20  C1y C    -3.6138   -0.4793
            21  R   R    -2.2793   -0.4690
            22  O2x O     3.9966    0.9414
            23  C1y C     3.3310   -0.2138
            24  C1y C    -4.2793   -0.0897
            25  C1b C    -4.9379    1.0655
            26  O1a O    -3.6138   -1.2448
            27  C1y C     4.6690    0.5517
            28  C1y C     3.9966   -0.6069
            29  O1a O     2.6759   -0.6069
            30  O1a O    -4.9379   -0.4793
            31  R   R    -5.5310    0.5655
            32  C1y C     4.6690   -0.2138
            33  C1b C     5.3345    0.9414
            34  N1a N     3.9966   -1.3690
            35  O1a O     5.3379   -0.6034
            36  O1a O     6.0035    0.5552
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     9   4 1 #Down
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   18  12 1 #Up
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   18  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1 #Down
            30   25  31 1
            31   27  32 1
            32   27  33 1 #Down
            33   28  34 1 #Down
            34   32  35 1 #Down
            35   33  36 1
            36    7  10 1
            37   20  24 1
            38   28  32 1
///
ENTRY       C02858                      Compound
NAME        N5-Acyl-L-ornithine
FORMULA     C6H11N2O3R
REACTION    R04070
ENZYME      3.1.1.48
DBLINKS     PubChem: 5796
            ChEBI: 17339
ATOM        12
            1   C1b C    27.4321  -16.9741
            2   C1b C    28.6639  -17.6321
            3   C1c C    26.2432  -17.7107
            4   C1b C    29.8528  -16.8954
            5   C6a C    25.0113  -17.0527
            6   N1a N    26.2888  -19.1143
            7   N1b N    31.0903  -17.5564
            8   O6a O    24.9627  -15.6550
            9   O6a O    23.8194  -17.7952
            10  C5a C    32.2764  -16.8110
            11  O5a O    32.3035  -15.4163
            12  R   R    33.5141  -17.4722
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 2
            11   10  12 1
///
ENTRY       C02860                      Compound
NAME        N6-Alkylaminopurine
FORMULA     C5H4N5R
REACTION    R04071 R08369
ENZYME      2.4.1.118
DBLINKS     PubChem: 5798
            ChEBI: 17524
ATOM        11
            1   C8y C    23.8000  -17.2900
            2   C8y C    23.8000  -18.6900
            3   C8y C    24.9900  -16.5900
            4   N5x N    22.4700  -16.8700
            5   N4x N    22.4000  -19.1800
            6   N5x N    24.9900  -19.3900
            7   N5x N    26.1800  -17.2900
            8   N1b N    24.9900  -15.1900
            9   C8x C    21.6300  -17.9900
            10  C8x C    26.1800  -18.6900
            11  R   R    26.2024  -14.4900
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    5   9 1
            11    7  10 1
            12    8  11 1
///
ENTRY       C02862                      Compound
NAME        O-Butanoylcarnitine
FORMULA     C11H21NO4
MASS        231.1471
REMARK
DBLINKS     PubChem: 5799
            LIPIDMAPS: LMFA07070003
            3DMET: B04867
            NIKKAJI: J2.740.777C
ATOM        16
            1   C1c C     0.3448    0.1517
            2   O7a O    -0.3690   -0.2586
            3   C1b C     1.0586   -0.2586
            4   C1b C     0.3448    0.9793
            5   C7a C    -1.0862    0.1517
            6   N1d N     1.0586   -1.0862 #+
            7   C6a C     1.0586    1.3897
            8   C1b C    -1.8000   -0.2586
            9   O6a O    -1.0862    0.9793
            10  C1a C     1.7724   -1.4966
            11  C1a C     0.3448   -1.4966
            12  C1a C     1.2724   -1.8828
            13  O6a O     1.0586    2.2138
            14  O7a O     1.7724    0.9793 #-
            15  C1b C    -2.5138    0.1517
            16  C1a C    -3.2276   -0.2586
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    8  15 1
            15   15  16 1
///
ENTRY       C02863                      Compound
NAME        O-D-Mannosylprotein
FORMULA     C10H16N2O8R2
REACTION    R04072
ENZYME      2.4.1.109
DBLINKS     PubChem: 5800
ATOM        22
            1   C1y C    31.5867  -20.8081
            2   C1y C    31.5867  -22.1606
            3   O2a O    32.7693  -20.1289
            4   O2x O    30.4343  -20.1289
            5   C1y C    30.4343  -22.8217
            6   O1a O    32.7693  -22.8217
            7   C1b C    34.0247  -20.8567
            8   C1y C    29.2517  -20.8081
            9   C1y C    29.2517  -22.1606
            10  O1a O    30.4343  -24.1681
            11  C1c C    35.2739  -20.1289
            12  O1a O    28.0994  -22.8217
            13  C5a C    36.5415  -20.8567
            14  N1b N    35.2739  -18.6855
            15  N1b N    37.7969  -20.1289
            16  O5a O    36.5415  -22.3122
            17  C5a C    36.5415  -17.9578
            18  R   R    39.0463  -20.8567
            19  O5a O    36.5415  -16.5083
            20  R   R    37.7969  -18.6855
            21  C1b C    28.0393  -20.1081
            22  O1a O    28.0393  -18.7081
BOND        22
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 1 #Down
            12   11  13 1
            13   11  14 1 #Down
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 2
            19   17  20 1
            20    8   9 1
            21    8  21 1 #Up
            22   21  22 1
///
ENTRY       C02864                      Compound
NAME        O-Demethylpuromycin
FORMULA     C21H27N7O5
MASS        457.2074
REACTION    R03633
ENZYME      2.1.1.38
DBLINKS     PubChem: 5801
            ChEBI: 17161
            NIKKAJI: J2.118.871I
ATOM        33
            1   N4y N     9.6284   -5.3910
            2   C8y C    10.6982   -6.1393
            3   C1y C     8.3365   -5.8178
            4   C8x C    10.1137   -3.9881
            5   C8y C    11.9374   -5.2215
            6   N5x N    10.6926   -7.5658
            7   C1y C     7.9038   -7.0746
            8   O2x O     7.1966   -4.9585
            9   N5x N    11.5692   -3.9998
            10  C8y C    13.2002   -5.7827
            11  C8x C    12.0954   -8.1562
            12  C1y C     6.5126   -7.0746
            13  O1a O     8.5645   -8.2145
            14  C1y C     6.0858   -5.7595
            15  N5x N    13.2238   -7.2735
            16  N1c N    14.3107   -4.9527
            17  C1b C     4.7530   -5.3209
            18  C1a C    15.5970   -5.5021
            19  C1a C    14.2871   -3.5613
            20  O1a O     3.7124   -6.2564
            21  N1b N     5.6942   -8.2088
            22  C5a C     6.3841   -9.4129
            23  C1c C     5.6766  -10.6230
            24  O5a O     7.7811   -9.3489
            25  C1b C     6.3724  -11.8273
            26  C8y C     7.7694  -11.8273
            27  C8x C     8.4592  -13.0374
            28  C8x C     8.4709  -10.6289
            29  C8x C     9.8505  -13.0432
            30  C8x C     9.8622  -10.6289
            31  C8y C    10.5520  -11.8390
            32  O1a O    11.9491  -11.8448
            33  N1a N     4.2795  -10.6173
BOND        36
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   14  17 1 #Up
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20    5   9 1
            21   11  15 1
            22   12  14 1
            23   21  22 1
            24   22  23 1
            25   22  24 2
            26   23  25 1
            27   25  26 1
            28   26  27 2
            29   26  28 1
            30   27  29 1
            31   28  30 2
            32   29  31 2
            33   31  32 1
            34   30  31 1
            35   23  33 1 #Down
            36   12  21 1 #Down
///
ENTRY       C02866                      Compound
NAME        O-Sinapoylglucarate
REACTION    R02899
ENZYME      2.3.1.131
DBLINKS     PubChem: 5802
            ChEBI: 16681
            NIKKAJI: J2.740.810I
///
ENTRY       C02867                      Compound
NAME        Oligoribonucleotide
FORMULA     C10H17O10PR2(C5H8O6PR)n
DBLINKS     PubChem: 5803
ATOM        36
            1   C1y C     0.0931   -0.3276
            2   C1y C    -0.1655    0.4517
            3   C1y C     0.9241   -0.3276
            4   O2b O    -0.4103   -1.0276
            5   O2x O     0.4931    0.9276
            6   C1b C    -0.9828    0.7172
            7   C1y C     1.1621    0.4379
            8   O1a O     1.4138   -0.9931
            9   P1b P    -0.4138   -1.8862
            10  O2b O    -1.1621    1.8862
            11  R   R     1.9483    0.6862
            12  O2b O     0.4483   -1.8862
            13  O1c O    -0.4172   -2.7483
            14  O1c O    -1.2759   -1.8828
            15  P1b P    -1.9690    1.8828
            16  C1b C     0.6207   -3.0586
            17  O2b O    -1.9621    2.6862
            18  O1c O    -1.9724    1.0724
            19  O1c O    -2.7724    1.8862
            20  C1y C     1.4379   -3.3241
            21  C1y C    -1.4862    3.3448
            22  C1y C     1.6931   -4.1034
            23  O2x O     2.1000   -2.8483
            24  C1y C    -1.7414    4.1138
            25  C1y C    -0.6552    3.3448
            26  C1y C     2.5276   -4.1034
            27  O1a O     1.1862   -4.7966
            28  C1y C     2.7621   -3.3345
            29  O2x O    -1.0862    4.5897
            30  C1b C    -2.5103    4.3586
            31  C1y C    -0.4138    4.1034
            32  O1a O    -0.1655    2.6793
            33  O1a O     3.0207   -4.7690
            34  R   R     3.5828   -3.0655
            35  O1a O    -3.1103    3.8103
            36  R   R     0.3724    4.3448
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.5172    1.1793   -0.6483    1.1793
            1     0.9517   -2.5793    0.0621   -2.5793
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C02868                      Compound
NAME        Orsellinate depside;
            Lecanoric acid
FORMULA     C16H14O7
MASS        318.074
REMARK
REACTION    R00054
ENZYME      3.1.1.40
DBLINKS     PubChem: 5804
            ChEBI: 15871
            LIPIDMAPS: LMPK13080001
            KNApSAcK: C00017999
            3DMET: B00509
            NIKKAJI: J13.181D
ATOM        23
            1   C8y C    -0.3138   -1.3931
            2   C7a C    -0.3138   -0.6414
            3   C8y C    -0.9621   -1.7690
            4   C8y C     0.3448   -1.7690
            5   O7a O     0.3345   -0.2655
            6   O6a O    -0.9655   -0.2690
            7   C8x C    -0.9621   -2.5241
            8   C1a C    -1.6103   -1.3931
            9   C8x C     0.3448   -2.5241
            10  O1a O     0.9931   -1.3897
            11  C8y C     0.3379    0.4862
            12  C8y C    -0.3138   -2.9103
            13  C8x C    -0.3103    0.8690
            14  C8x C     0.9966    0.8690
            15  O1a O    -0.3138   -3.6586
            16  C8y C    -0.3103    1.6276
            17  C8y C     0.9966    1.6276
            18  C8y C     0.3379    2.0035
            19  C1a C    -0.9621    2.0035
            20  O1a O     1.6448    2.0069
            21  C6a C     0.3345    2.7552
            22  O6a O     0.9828    3.1310
            23  O6a O    -0.3138    3.1276
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    7  12 2
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 2
            17   16  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 2
            23    9  12 1
            24   17  18 1
///
ENTRY       C02869                      Compound
NAME        Oxidized flavodoxin
REACTION    R05186
ENZYME      1.19.6.1
DBLINKS     PubChem: 5805
///
ENTRY       C02871                      Compound
NAME        Peptide L-aspartate
FORMULA     C5H6N2O4R2
REACTION    R04073 R08707
ENZYME      1.14.11.16      3.5.1.52
DBLINKS     PubChem: 5806
ATOM        13
            1   C1c C    27.5624  -22.1431
            2   C5a C    26.3793  -22.7432
            3   C1b C    28.7395  -22.7432
            4   N1b N    27.5624  -20.7094
            5   N1b N    25.2486  -22.0498
            6   O5a O    26.3793  -24.0372
            7   C6a C    29.8409  -22.0265
            8   C5a C    26.4141  -20.0507
            9   R   R    23.2672  -22.8365
            10  O6a O    29.8585  -20.7094
            11  O6a O    31.0532  -22.6209
            12  O5a O    25.2660  -20.7151
            13  R   R    26.4141  -18.7163
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 2
            12    8  13 1
///
ENTRY       C02872                      Compound
NAME        Peptide diphthamide;
            Diphthamide;
            EF-2 diphthamide;
            Elongation factor 2 diphthamide
FORMULA     C14H23N6O3R2
COMMENT     modified histidine residue of elongation factor 2(EF-2)
REACTION    R03613 R04074
ENZYME      2.4.2.36        6.3.2.22
DBLINKS     PubChem: 5807
            ChEBI: 16692
ATOM        25
            1   C8y C    26.0464  -20.0814
            2   C1b C    24.8548  -19.3978
            3   C8x C    26.0464  -21.3313
            4   N5x N    28.2192  -20.0814
            5   C1c C    23.6573  -20.0814
            6   N4x N    27.1270  -21.9565
            7   C8y C    28.2192  -21.3313
            8   C5a C    22.4715  -19.3978
            9   N1b N    23.6573  -21.4599
            10  N1b N    21.2740  -20.0814
            11  O5a O    22.4715  -18.0136
            12  C1b C    29.4064  -22.0218
            13  C1b C    30.6091  -21.3220
            14  C1c C    31.8160  -22.0136
            15  C5a C    33.0229  -21.3149
            16  N1d N    31.8191  -23.4112 #+
            17  N1a N    34.2340  -22.0123
            18  O5a O    33.0212  -19.9174
            19  C5a C    22.4302  -22.1682
            20  O5a O    21.2185  -21.4686
            21  R   R    22.4302  -23.5674
            22  R   R    20.0623  -19.3818
            23  C1a C    30.6066  -24.1112
            24  C1a C    33.0314  -24.1112
            25  C1a C    31.8191  -24.8112
BOND        25
            1     5   8 1
            2     5   9 1 #Down
            3     8  10 1
            4     8  11 2
            5     6   7 1
            6     7  12 1
            7     1   2 1
            8    12  13 1
            9     1   3 2
            10   13  14 1
            11    1   4 1
            12   14  15 1
            13    2   5 1
            14   14  16 1 #Up
            15    3   6 1
            16   15  17 1
            17    4   7 2
            18   15  18 2
            19    9  19 1
            20   19  20 2
            21   19  21 1
            22   10  22 1
            23   16  23 1
            24   16  24 1
            25   16  25 1
///
ENTRY       C02873                      Compound
NAME        Peptide(Lys-, Arg-)
FORMULA     C10H18N4O4R2
DBLINKS     PubChem: 5808
ATOM        20
            1   C1c C     1.0724   -0.0414
            2   N1b N     0.3586   -0.4552
            3   C1b C     1.0724    0.7828
            4   C6a C     1.7862   -0.4552
            5   C5a C    -0.3586   -0.0414
            6   C1b C     1.7862    1.1966
            7   O6a O     2.5000   -0.0414
            8   O6a O     1.7862   -1.2793
            9   C1c C    -1.0724   -0.4552
            10  O5a O    -0.3586    0.7828
            11  C1b C     2.5000    0.7828
            12  N1b N    -1.7862   -0.0414
            13  R   R    -1.0724   -1.2793
            14  C1b C     3.2138    1.1966
            15  C5a C    -2.5000   -0.4552
            16  N1a N     3.9310    0.7828
            17  C1c C    -3.2138   -0.0414
            18  O5a O    -2.5000   -1.2793
            19  N1a N    -3.9310   -0.4552
            20  R   R    -3.2138    0.7828
BOND        19
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   17  19 1
            19   17  20 1 #Up
///
ENTRY       C02876                      Compound
NAME        Propanoyl phosphate;
            Propionyl phosphate
FORMULA     C3H7O5P
MASS        154.0031
REACTION    R00921 R00993 R01353
PATHWAY     ko00640  Propanoate metabolism
            ko00660  C5-Branched dibasic acid metabolism
ENZYME      1.2.3.-         2.3.1.8         2.7.2.1         2.7.2.15
DBLINKS     PubChem: 5809
            ChEBI: 8478
            3DMET: B00510
            NIKKAJI: J2.365.532B
ATOM        9
            1   P1b P    20.2552  -14.4472
            2   O7a O    18.8576  -14.4535
            3   O1c O    21.6530  -14.4472
            4   O1c O    20.2488  -13.0428
            5   O1c O    20.2552  -15.8448
            6   C7a C    17.6466  -15.1557
            7   C1b C    16.4292  -14.4535
            8   O6a O    17.6466  -16.5533
            9   C1a C    15.2182  -15.1557
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
///
ENTRY       C02879                      Compound
NAME        Protoaphin aglucone;
            Protoaphin aglycone
FORMULA     C30H28O11
MASS        564.1632
REACTION    R03742
ENZYME      4.2.1.73
DBLINKS     PubChem: 5810
            ChEBI: 15795
            NIKKAJI: J2.740.827C
ATOM        41
            1   C5x C    28.3632  -20.6716
            2   C8y C    27.1371  -19.9693
            3   C8x C    28.3632  -23.3237
            4   C2y C    29.5889  -19.9757
            5   C8y C    25.9176  -20.6780
            6   C8y C    27.1371  -18.5645
            7   C8y C    27.1562  -24.0132
            8   C8y C    29.5636  -24.0195
            9   C1y C    30.8342  -20.6780
            10  C2y C    29.5826  -18.5518
            11  C8y C    25.9176  -23.3237
            12  C8y C    24.7172  -19.9693
            13  C5x C    28.3567  -17.8495
            14  C8y C    25.9176  -17.8684
            15  C8y C    27.1627  -25.3221
            16  O1a O    30.8278  -22.0572
            17  C8x C    29.5571  -25.4051
            18  C1y C    32.0665  -19.9630
            19  C1y C    30.8022  -17.8239
            20  C8y C    24.7109  -24.0195
            21  O1a O    23.5105  -21.9188
            22  C8x C    24.7172  -18.5645
            23  O5x O    28.3504  -16.4575
            24  O1a O    25.9176  -16.4766
            25  C8y C    25.8921  -26.1012
            26  C8y C    28.2928  -26.1458
            27  O2x O    32.0472  -18.5262
            28  C1a C    33.2795  -20.6460
            29  C1a C    30.7894  -16.4383
            30  C1y C    23.5040  -23.3044
            31  C8y C    24.6981  -25.3923
            32  O1a O    25.8793  -27.4866
            33  O1a O    28.2737  -27.5314
            34  C1y C    22.3037  -23.9811
            35  C1y C    23.4849  -26.0757
            36  O2x O    22.3292  -25.3733
            37  C1a C    21.1096  -23.2725
            38  C1a C    23.4721  -27.4610
            39  O1a O    30.7760  -23.3195
            40  O1a O    23.5048  -20.6693
            41  O5x O    28.3632  -22.0716
BOND        46
            1     1   2 1
            2     1   4 1
            3     2   5 1
            4     2   6 2
            5     3   7 1
            6     3   8 2
            7     4   9 1
            8     4  10 2
            9     5  11 1
            10    5  12 2
            11    6  13 1
            12    6  14 1
            13    7  15 2
            14    8  17 1
            15    9  18 1
            16   10  19 1
            17   11  20 2
            18   12  22 1
            19   13  23 2
            20   14  24 1
            21   15  25 1
            22   15  26 1
            23   18  27 1
            24   18  28 1 #Down
            25   19  29 1 #Up
            26   20  30 1
            27   20  31 1
            28   25  32 1
            29   26  33 1
            30   30  34 1
            31   31  35 1
            32   34  36 1
            33   34  37 1 #Down
            34   35  38 1 #Up
            35    7  11 1
            36    9  16 1 #Up
            37   10  13 1
            38   14  22 2
            39   17  26 2
            40   19  27 1
            41   30  21 1 #Up
            42   25  31 2
            43   35  36 1
            44    8  39 1
            45   12  40 1
            46    1  41 2
///
ENTRY       C02880                      Compound
NAME        Protochlorophyllide
FORMULA     C35H32MgN4O5
MASS        612.2223
REACTION    R03845 R06271 R06282 R06896
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.33        1.3.1.75        1.18.-.-
DBLINKS     CAS: 20369-67-9 708964-46-9
            PubChem: 5811
            ChEBI: 16673
            PDB-CCD: PMR
            3DMET: B01607
ATOM        45
            1   C8y C    28.1409  -22.7380
            2   C8y C    26.9020  -23.2746
            3   N4y N    28.2425  -21.3798
            4   C8y C    29.4688  -23.2448
            5   C8y C    25.6269  -22.7625
            6   C8y C    29.5516  -21.0714
            7   C8y C    30.2726  -22.2144
            8   C8y C    24.4247  -23.3624
            9   N5x N    25.4120  -21.4162
            10  C8x C    30.0401  -19.8489
            11  N4y N    25.3174  -18.5038
            12  C8y C    23.4590  -22.4696
            13  C8y C    24.0913  -21.1954
            14  C8y C    29.5399  -18.6347
            15  C8y C    25.4903  -17.1574
            16  C8y C    23.9711  -18.7423
            17  C8x C    23.5422  -19.9986
            18  C8y C    30.1535  -17.4075
            19  N5x N    28.1993  -18.4255
            20  C8y C    24.2703  -16.5800
            21  C8x C    26.7176  -16.4971
            22  C8y C    23.3283  -17.5501
            23  C8y C    29.1892  -16.4727
            24  C8y C    27.9795  -17.1050
            25  C2b C    24.2515  -15.2034
            26  C1a C    21.9715  -17.5501
            27  C1a C    29.1775  -15.1028
            28  C2a C    25.4385  -14.5085
            29  C1b C    31.5056  -17.1815
            30  C1a C    32.4222  -18.2948
            31  C5x C    29.0013  -24.6143
            32  C1b C    24.3695  -24.7099
            33  C1b C    23.1764  -25.3359
            34  C6a C    23.1214  -26.6833
            35  O6a O    21.9212  -27.3023
            36  O6a O    24.2523  -27.4048
            37  C1a C    22.0211  -22.5359
            38  C1a C    31.5840  -22.2777
            39  Z   Mg   26.7350  -19.9464
            40  C1y C    27.4941  -24.5894
            41  O5x O    29.8252  -25.7928
            42  C7a C    26.7064  -25.7926
            43  O6a O    25.2695  -25.7127
            44  O7a O    27.3557  -27.0756
            45  C1a C    26.5611  -28.2858
BOND        51
            1    14  18 1
            2    14  19 2
            3    15  20 2
            4    15  21 1
            5    16  22 2
            6    18  23 2
            7    19  24 1
            8    20  25 1
            9    22  26 1
            10   23  27 1
            11    6   7 1
            12   12  13 1
            13   16  17 1
            14   20  22 1
            15   21  24 2
            16   23  24 1
            17   25  28 2
            18   18  29 1
            19   29  30 1
            20    1   2 2
            21    4  31 1
            22    1   3 1
            23    8  32 1
            24    1   4 1
            25   32  33 1
            26    2   5 1
            27   33  34 1
            28    3   6 1
            29   34  35 1
            30    4   7 2
            31   34  36 2
            32    5   8 1
            33   12  37 1
            34    5   9 2
            35    7  38 1
            36    6  10 2
            37   11  39 1
            38    3  39 1
            39    8  12 2
            40    2  40 1
            41   40  31 1
            42    9  13 1
            43   31  41 2
            44   10  14 1
            45   40  42 1 #Down
            46   11  15 1
            47   42  43 2
            48   11  16 1
            49   42  44 1
            50   13  17 2
            51   44  45 1
///
ENTRY       C02881                      Compound
NAME        PyroGlu-His-Xaa-Gly
DBLINKS     PubChem: 5812
///
ENTRY       C02882                      Compound
NAME        S-Aryl-L-cysteine;
            RS-CH2-CH(NH3+)COO-
FORMULA     C3H6NO2SR
COMMENT     R=aromatic group
            RS-CH2-CH(NH3+)COO- is ampholyte/zwitterion form
REACTION    R03528
ENZYME      4.4.1.13
DBLINKS     PubChem: 5813
ATOM        8
            1   N1a N    25.3309  -22.7773
            2   C1c C    26.5231  -22.0760
            3   C6a C    27.7854  -22.7773
            4   O6a O    28.9774  -22.0760
            5   C1b C    26.5231  -20.6736
            6   S2a S    27.7152  -19.9723
            7   O6a O    27.7854  -24.1797
            8   R   R    27.7152  -18.5703
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1 #Up
            5     5   6 1
            6     3   7 2
            7     6   8 1
///
ENTRY       C02884                      Compound
NAME        Ribose triphosphate;
            D-Ribose 5-triphosphate
FORMULA     C5H13O14P3
MASS        389.9518
DBLINKS     PubChem: 5815
            ChEBI: 18159 28232
            NIKKAJI: J2.743.625K
ATOM        22
            1   C1y C    22.0424  -14.0003
            2   C1y C    22.4670  -15.3383
            3   C1b C    20.7107  -13.5629
            4   O2x O    23.1680  -13.1834
            5   C1y C    23.8756  -15.3383
            6   O1a O    21.7770  -16.4005
            7   O2b O    19.6686  -14.4956
            8   C1y C    24.3068  -14.0003
            9   O1a O    24.6991  -16.4005
            10  P1b P    18.2661  -14.4893
            11  O1a O    25.6319  -13.5629
            12  O2c O    16.8703  -14.4893
            13  O1c O    18.2726  -13.0933
            14  O1c O    18.2661  -15.8916
            15  P1b P    15.4678  -14.4893
            16  O2c O    14.0720  -14.4893
            17  O1c O    15.4678  -13.0933
            18  O1c O    15.4678  -15.8916
            19  P1b P    12.6694  -14.4893
            20  O1c O    11.2736  -14.4893
            21  O1c O    12.6694  -13.0933
            22  O1c O    12.6694  -15.8916
BOND        22
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1 #Up
            11   10  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    5   8 1
///
ENTRY       C02885                      Compound
NAME        S-Alkyl thiosulfate
FORMULA     HS2O3R
REACTION    R01236
ENZYME      2.8.2.16
DBLINKS     PubChem: 5816
            ChEBI: 29289
ATOM        6
            1   S4a S    19.0497  -14.7598
            2   S3a S    17.7302  -14.7598
            3   O1d O    19.0497  -13.4462
            4   O1d O    20.3633  -14.7598
            5   O1d O    19.0497  -16.0793
            6   R   R    16.4833  -13.5552
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
///
ENTRY       C02886                      Compound
NAME        S-Hexyl-glutathione;
            S-Hexyl-L-glutathione
FORMULA     C16H29N3O6S
MASS        391.1777
ENZYME      2.5.1.18 (I)
DBLINKS     CAS: 24425-56-7
            PubChem: 5817
            ChEBI: 27704
            PDB-CCD: GTX
            NIKKAJI: J394.269D
ATOM        26
            1   C1c C    19.3971  -13.6005
            2   C5a C    20.5729  -12.9224
            3   N1b N    18.2277  -12.9224
            4   C1b C    19.4220  -15.1991
            5   N1b N    21.9662  -13.9178
            6   O5a O    20.5729  -11.5728
            7   C5a C    17.0521  -13.6005
            8   S2a S    18.1220  -15.9517
            9   C1b C    23.2910  -12.7545
            10  C1b C    15.8826  -12.9224
            11  O5a O    17.0521  -14.8865
            12  C1b C    18.1220  -17.3078
            13  C6a C    24.4604  -13.4263
            14  C1b C    14.7134  -13.6005
            15  C1b C    16.9527  -17.9857
            16  O6a O    24.4543  -14.8524
            17  O6a O    25.6299  -12.7484
            18  C1c C    13.5376  -12.9224
            19  C1b C    15.7769  -17.3078
            20  C6a C    12.3683  -13.6005
            21  N1a N    13.5376  -11.5728
            22  C1b C    14.6075  -17.9857
            23  O6a O    11.1989  -12.9224
            24  O6a O    12.3745  -14.8865
            25  C1b C    13.4382  -17.3078
            26  C1a C    12.2625  -17.9857
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1 #Up
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 2
            24   22  25 1
            25   25  26 1
///
ENTRY       C02887                      Compound
NAME        Sinapoyl malate;
            Sinapoyl-(S)-malate
FORMULA     C15H16O9
MASS        340.0794
REMARK
REACTION    R03323
PATHWAY     ko00940  Phenylpropanoid biosynthesis
ENZYME      2.3.1.92
DBLINKS     PubChem: 5818
            ChEBI: 15596
            3DMET: B01608
ATOM        24
            1   C8y C    23.8000  -20.5100
            2   C8x C    23.8000  -21.9100
            3   C8y C    25.0124  -22.6100
            4   C8y C    26.2249  -21.9100
            5   C8y C    26.2249  -20.5100
            6   C8x C    25.0124  -19.8100
            7   O2a O    27.4560  -19.7990
            8   C1a C    27.4560  -18.3990
            9   O1a O    27.4560  -22.6210
            10  O2a O    25.0124  -24.0098
            11  C1a C    23.7832  -24.7197
            12  C2b C    22.5876  -19.8100
            13  C2b C    21.3921  -20.5004
            14  C7a C    20.2047  -19.8149
            15  O7a O    19.0135  -20.5029
            16  O6a O    20.2045  -18.4102
            17  C1c C    17.8240  -19.8162
            18  C1b C    16.6339  -20.5035
            19  C6a C    17.8238  -18.4102
            20  O6a O    16.6309  -17.7216
            21  O6a O    19.0558  -17.6986
            22  C6a C    16.6339  -21.9035
            23  O6a O    15.4385  -22.5940
            24  O6a O    17.8687  -22.6165
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     4   9 1
            10    3  10 1
            11   10  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   17  15 1 #Up
            18   17  18 1
            19   17  19 1
            20   19  20 2
            21   19  21 1
            22   18  22 1
            23   22  23 1
            24   22  24 2
///
ENTRY       C02888                      Compound
NAME        Sorbose 1-phosphate;
            L-Sorbose 1P;
            L-xylo-Hexulose 1-phosphate;
            L-Sorbose 1-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R03234 R04076
PATHWAY     ko00051  Fructose and mannose metabolism
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.1.1.-         2.7.1.69
DBLINKS     PubChem: 5819
            ChEBI: 38342
            KNApSAcK: C00019630
            3DMET: B01609
            NIKKAJI: J2.743.651J
ATOM        16
            1   C1c C     0.4793    0.1793
            2   C1c C     1.1966   -0.2345
            3   C5a C    -0.2379   -0.2345
            4   O1a O     0.4793    1.0069
            5   C1c C     1.9172    0.1793
            6   O1a O     1.1966   -1.0621
            7   C1b C    -0.9552    0.1793
            8   O5a O    -0.2379   -1.0621
            9   C1b C     2.6345   -0.2345
            10  O1a O     1.9172    1.0069
            11  O2b O    -1.6724   -0.2345
            12  O1a O     3.3517    0.1793
            13  P1b P    -2.3897    0.1793
            14  O1c O    -3.1103   -0.2345
            15  O1c O    -2.3897    1.0069
            16  O1c O    -2.1759   -0.6207
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
///
ENTRY       C02890                      Compound
NAME        Tetrahydropalmatine
FORMULA     C21H25NO4
MASS        355.1784
REMARK
REACTION    R04077 R08795
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
ENZYME      1.3.3.8         2.1.1.89
DBLINKS     CAS: 10097-84-4
            PubChem: 5820
            ChEBI: 16563
            KNApSAcK: C00025252
            3DMET: B01610
            NIKKAJI: J31.846I
ATOM        26
            1   C1y C    -0.1069    0.2276
            2   C8y C    -0.8310    0.6276
            3   N1y N     0.6069    0.6448
            4   C1x C    -0.1034   -0.5966
            5   C8y C    -0.8379    1.4552
            6   C8x C    -1.5414    0.2000
            7   C1x C     1.3207    0.2414
            8   C1x C     0.5966    1.4724
            9   C8y C     0.6207   -1.0035
            10  C8x C    -1.5655    1.8655
            11  C1x C    -0.1276    1.8793
            12  C8y C    -2.2690    0.6034
            13  C8y C     1.3310   -0.5862
            14  C8x C     0.6241   -1.8310
            15  C8y C    -2.2828    1.4345
            16  O2a O    -2.9759    0.1793
            17  C8y C     2.0448   -0.9966
            18  C8x C     1.3414   -2.2345
            19  O2a O    -3.0035    1.8345
            20  C1a C    -3.6966    0.5793
            21  C8y C     2.0552   -1.8172
            22  O2a O     2.7621   -0.5724
            23  C1a C    -3.7103    1.4103
            24  O2a O     2.7724   -2.2310
            25  C1a C     3.4793   -0.9759
            26  C1a C     3.4931   -1.8103
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26    8  11 1
            27    9  13 2
            28   12  15 2
            29   18  21 1
///
ENTRY       C02892                      Compound
NAME        Thiamine acetic acid;
            Thiamin acetic acid
FORMULA     C12H15N4O2S
MASS        279.0916
REACTION    R00072 R02132
PATHWAY     ko00730  Thiamine metabolism
ENZYME      1.1.3.23
DBLINKS     PubChem: 5821
            ChEBI: 18306
            3DMET: B00511
            NIKKAJI: J2.743.653F
ATOM        19
            1   N5y N    31.7570   -7.9036 #+
            2   C8y C    32.7437   -8.9020
            3   C1b C    30.5428   -7.2089
            4   C8x C    32.3994   -6.6602
            5   C8y C    33.9873   -8.2715
            6   C1a C    32.5919  -10.3498
            7   C8y C    29.3343   -7.9153
            8   S2x S    33.7770   -6.8878
            9   C1b C    35.2308   -8.9077
            10  C8y C    29.3343   -9.3164
            11  C8x C    28.1084   -7.2147
            12  C6a C    36.4042   -8.1547
            13  N5x N    28.1084  -10.0346
            14  N5x N    26.9057   -7.9153
            15  O6a O    37.6477   -8.7911
            16  C8y C    26.9057   -9.3164
            17  C1a C    25.6972  -10.0170
            18  O6a O    36.3343   -6.7215
            19  N1a N    30.5429  -10.0091
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 2
            16   16  17 1
            17    5   8 1
            18   14  16 1
            19   12  18 2
            20   10  19 1
///
ENTRY       C02893                      Compound
NAME        Unsaturated alcohol
FORMULA     C6H12O
MASS        100.0888
DBLINKS     PubChem: 5822
            NIKKAJI: J2.743.668D
ATOM        7
            1   C2c C    -0.0931    0.1621
            2   C1b C    -0.0931   -0.5897
            3   C2b C    -0.7414    0.5345
            4   C1b C     0.5552    0.5345
            5   C1a C     0.5552   -0.9655
            6   C1a C    -1.3931    0.1621
            7   O1a O     1.2069    0.1621
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
///
ENTRY       C02894                      Compound
NAME        Watasenia luciferin
FORMULA     C26H21N3O9S2
MASS        583.0719
COMMENT     Source: Watasenia scintillans [TAX:6625]
REACTION    R04078
ENZYME      1.13.12.8
DBLINKS     PubChem: 5823
            ChEBI: 17675
            NIKKAJI: J2.393.556B
ATOM        40
            1   C8y C    21.8396  -15.6449
            2   N4y N    20.6546  -14.9678
            3   C8y C    21.8220  -17.0049
            4   N5x N    23.0303  -14.9502
            5   C8x C    19.4754  -15.6624
            6   C8y C    20.6837  -13.5611
            7   N4x N    20.6663  -17.6997
            8   C1b C    23.0129  -17.6880
            9   C8y C    23.0245  -13.5785
            10  C8y C    19.4754  -17.0166
            11  O5x O    19.7322  -12.5745
            12  C8y C    24.1861  -16.9992
            13  C1b C    23.9525  -12.6270
            14  C8y C    18.2964  -17.7054
            15  C8x C    25.3711  -17.6821
            16  C8x C    24.1861  -15.6390
            17  C8y C    25.3477  -12.6270
            18  C8x C    18.2964  -19.0889
            19  C8x C    17.0998  -17.0166
            20  C8x C    26.5618  -17.0049
            21  C8x C    25.3594  -14.9502
            22  C8x C    26.0249  -13.8179
            23  C8x C    26.0482  -11.4597
            24  C8x C    17.0998  -19.7835
            25  C8x C    15.9148  -17.7054
            26  C8x C    26.5501  -15.6273
            27  C8x C    27.3908  -13.8413
            28  C8x C    27.4141  -11.4714
            29  C8y C    15.9148  -19.0889
            30  C8y C    28.0796  -12.6504
            31  O2a O    14.7298  -19.7661
            32  O2a O    29.5797  -12.6270
            33  S4a S    13.3298  -19.7661
            34  O1d O    13.3298  -18.3661
            35  O1d O    11.9299  -19.7661
            36  O1d O    13.3298  -21.1661
            37  S4a S    30.9797  -12.6270
            38  O1d O    30.9797  -11.2271
            39  O1d O    32.3797  -12.6270
            40  O1d O    30.9797  -14.0270
BOND        44
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 2
            25   20  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   27  30 1
            30   29  31 1
            31   30  32 1
            32    6   9 1
            33    7  10 1
            34   21  26 2
            35   25  29 1
            36   28  30 2
            37   31  33 1
            38   33  34 2
            39   33  35 2
            40   33  36 1
            41   32  37 1
            42   37  38 2
            43   37  39 2
            44   37  40 1
///
ENTRY       C02895                      Compound
NAME        Xylitol 5-phosphate;
            D-Xylitol 5-phosphate
FORMULA     C5H13O8P
MASS        232.0348
REACTION    R02136
ENZYME      2.7.1.122
DBLINKS     PubChem: 5824
            ChEBI: 16772
            PDB-CCD: DX5
            NIKKAJI: J2.743.696J
ATOM        14
            1   C1c C    25.9424  -20.9754
            2   C1c C    27.1533  -21.6716
            3   C1c C    24.7314  -21.6716
            4   O1a O    25.9424  -19.5714
            5   C1b C    28.3642  -20.9754
            6   O1a O    27.1533  -23.0756
            7   C1b C    23.5206  -20.9754
            8   O1a O    24.7314  -23.0756
            9   O2b O    29.5811  -21.6716
            10  O1a O    22.3038  -21.6716
            11  P1b P    30.7921  -20.9754
            12  O1c O    32.0030  -21.6716
            13  O1c O    30.7921  -19.5714
            14  O1c O    31.1548  -22.3268
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
///
ENTRY       C02896                      Compound
NAME        alpha,omega-Diamine
FORMULA     C2H8N2(C2H4)n
REACTION    R07275
ENZYME      2.6.1.29
DBLINKS     PubChem: 5825
            ChEBI: 35411
ATOM        6
            1   C1b C    -0.3586    0.2000
            2   C1b C     0.3483   -0.2034
            3   C1b C    -1.1172   -0.2034
            4   C1b C     1.1552    0.2000
            5   N1a N    -1.8759    0.2000
            6   N1a N     1.8552   -0.2034
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
BRACKET     1    -0.7414   -0.4069   -0.7414    0.4103
            1     0.7379    0.4103    0.7379   -0.4069
            1  n
  ORIGINAL  1    1   2
  REPEAT    1
///
ENTRY       C02897                      Compound
NAME        alpha-D-Arabinoside
FORMULA     C5H9O5R
DBLINKS     PubChem: 5826
            ChEBI: 46688
            NIKKAJI: J1.330.867E
ATOM        11
            1   C1y C    17.9175  -13.3953
            2   C1y C    17.9110  -14.7869
            3   O2x O    19.1130  -12.6994
            4   O2a O    16.7282  -12.7057
            5   C1y C    19.0941  -15.4827
            6   O1a O    16.7155  -15.4701
            7   C1x C    20.3150  -13.4079
            8   R   R    15.3807  -13.5216
            9   C1y C    20.3085  -14.7996
            10  O1a O    19.0877  -16.8555
            11  O1a O    21.4916  -15.4954
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1 #Up
            11    7   9 1
///
ENTRY       C02898                      Compound
NAME        alpha-Macroglobulin
DBLINKS     PubChem: 5827
///
ENTRY       C02899                      Compound
NAME        beta-Cyclopiazonate;
            beta-Cyclopiazonic acid
FORMULA     C20H22N2O3
MASS        338.163
REACTION    R04080
ENZYME      1.21.99.1
DBLINKS     PubChem: 5828
            ChEBI: 10365
            NIKKAJI: J91.897K
ATOM        25
            1   C8y C    15.9054  -16.2552
            2   C8y C    17.1081  -15.5896
            3   C8y C    15.9054  -17.6627
            4   C8y C    14.6833  -15.5640
            5   C1b C    17.3770  -14.2270
            6   C8x C    17.9975  -16.7157
            7   N4x N    17.3446  -17.9889
            8   C8x C    14.6833  -18.3728
            9   C8x C    13.4805  -16.2552
            10  C1b C    14.7341  -14.1502
            11  C1y C    18.6949  -13.7791
            12  C8x C    13.4805  -17.6627
            13  C2b C    15.8861  -13.4336
            14  C2y C    19.8338  -14.5853
            15  N1x N    19.0407  -12.4482
            16  C2c C    15.8861  -12.0387
            17  C2y C    20.9471  -13.7470
            18  O1a O    19.7894  -15.9735
            19  C5x C    20.5057  -12.4354
            20  C1a C    17.0890  -11.3349
            21  C1a C    14.6769  -11.3414
            22  C5a C    22.2715  -14.1565
            23  O5x O    21.3819  -11.3730
            24  C1a C    22.5851  -15.5130
            25  O5a O    23.2951  -13.2032
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10   11   5 1 #Down
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   13  16 2
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 2
            23   22  24 1
            24   22  25 2
            25    6   7 1
            26    9  12 1
            27   17  19 1
///
ENTRY       C02900                      Compound
NAME        beta-D-Galactosyl-R
FORMULA     C6H11O6R
REACTION    R04081
ENZYME      2.4.1.69
DBLINKS     PubChem: 5829
ATOM        13
            1   C1y C    16.9638  -13.3965
            2   O2x O    18.1559  -12.7089
            3   C1y C    16.9638  -14.7649
            4   C1b C    15.7908  -12.7089
            5   C1y C    19.3479  -13.3965
            6   C1y C    18.1559  -15.4524
            7   O1a O    15.7208  -15.5224
            8   O1a O    14.7375  -13.5856
            9   C1y C    19.3479  -14.7649
            10  O2a O    20.5463  -12.7153
            11  O1a O    18.1621  -16.8211
            12  O1a O    20.5399  -15.4524
            13  R   R    22.1040  -13.5036
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1
///
ENTRY       C02903                      Compound
NAME        omega-Aminoaldehyde
FORMULA     C2H5NO(C2H4)n
REACTION    R07275
ENZYME      2.6.1.29
DBLINKS     PubChem: 5830
ATOM        6
            1   C1b C    -0.3655    0.2034
            2   C1b C     0.3517   -0.2103
            3   C1b C    -1.1448   -0.2103
            4   C4a C     1.1759    0.2034
            5   N1a N    -1.8621    0.2034
            6   O4a O     1.8931   -0.2103
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
BRACKET     1    -0.7586   -0.4138   -0.7586    0.4241
            1     0.7345    0.4241    0.7345   -0.4138
            1  n
  ORIGINAL  1    1   2
  REPEAT    1
///
ENTRY       C02904                      Compound
NAME        p-Menthane-3,8-diol;
            (-)-3,8-p-Menthanediol
FORMULA     C10H20O2
MASS        172.1463
REMARK
REACTION    R02178
ENZYME      1.14.13.46
DBLINKS     CAS: 91739-72-9
            PubChem: 5831
            LIPIDMAPS: LMPR0102090011
            KNApSAcK: C00000148
            3DMET: B04868
            NIKKAJI: J309.978D
ATOM        12
            1   C1d C    28.9858  -20.6178
            2   C1y C    27.7741  -21.3202
            3   C1a C    28.9858  -19.2189
            4   C1a C    29.3488  -21.9701
            5   O1a O    30.1975  -21.3202
            6   C1y C    26.5624  -20.6178
            7   C1x C    27.7741  -22.7192
            8   C1x C    25.3507  -21.3202
            9   O1a O    26.5684  -19.2189
            10  C1x C    26.5624  -23.4216
            11  C1y C    25.3507  -22.7192
            12  C1a C    24.1390  -23.4216
BOND        12
            1     2   1 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     6   8 1
            8     6   9 1 #Up
            9     7  10 1
            10    8  11 1
            11   11  12 1 #Up
            12   10  11 1
///
ENTRY       C02905                      Compound
NAME        tRNA(Asp)-queuosine
FORMULA     C27H39N5O19P2R2(C5H8O6PR)n(C5H8O6PR)n
REACTION    R04082
ENZYME      2.4.1.110
DBLINKS     PubChem: 5832
ATOM        81
            1   N4y N     1.0207    0.4241
            2   C8y C     1.1276    0.9517
            3   C1y C     0.5069    0.2552
            4   C8x C     1.4862    0.1586
            5   C8y C     1.6621    1.0069
            6   N5x N     0.8138    1.3793
            7   C1y C     0.3448   -0.2586
            8   O2x O     0.0517    0.5897
            9   C8y C     1.8793    0.5172
            10  C8y C     1.8759    1.4966
            11  C8y C     1.0310    1.8690
            12  C1y C    -0.2207   -0.2586
            13  O1a O     0.6724   -0.7034
            14  C1y C    -0.3897    0.2690
            15  C1b C     2.3379    0.2517
            16  N4x N     1.5586    1.9241
            17  O5x O     2.4069    1.5517
            18  N1a N     0.7138    2.3000
            19  O2b O    -0.6069   -0.9793
            20  C1b C    -0.6586    0.8276
            21  N1b N     2.3345   -0.2724
            22  P1b P    -0.6069   -1.5310
            23  O2b O    -1.2103    0.8276
            24  C1y C     2.7034   -0.6448
            25  O2b O     0.2552   -1.5276
            26  O1c O    -0.6069   -2.0862
            27  O1c O    -1.1621   -1.5310
            28  P1b P    -2.1310    0.8276
            29  C1y C     3.2207   -0.6172
            30  C2x C     2.5655   -1.1483
            31  C1b C     0.8310   -1.5276
            32  O2b O    -2.1310    1.3759
            33  O1c O    -2.1310    0.2724
            34  O1c O    -2.6793    0.8276
            35  C1y C     3.4034   -1.1035
            36  O1a O     3.5034   -0.1828
            37  C2x C     3.0000   -1.4310
            38  C1y C     1.1138   -2.0276
            39  C1y C    -2.1276    1.9276
            40  O1a O     3.9103   -1.2414
            41  C1y C     1.2586   -2.5828
            42  O2x O     1.5931   -1.7172
            43  C1y C    -2.3034    2.4552
            44  C1y C    -1.5621    1.9276
            45  C1y C     1.8310   -2.6103
            46  O2b O     0.8966   -3.0310
            47  C1y C     2.0414   -2.0759
            48  O2x O    -1.8552    2.7759
            49  C1b C    -2.6414    2.9241
            50  C1y C    -1.4034    2.4483
            51  O1a O    -1.2379    1.4862
            52  O1a O     2.1483   -3.0966
            53  P1b P     0.8931   -3.6069
            54  R   R     2.5966   -1.9276
            55  O2b O    -3.2207    2.9276
            56  R   R    -0.8759    2.6172
            57  O2b O     1.7931   -3.6069
            58  O1c O     0.8897   -4.1828
            59  O1c O     0.3172   -3.6069
            60  P1b P    -4.0793    2.9310
            61  C1b C     2.3724   -3.6069
            62  O2b O    -4.0828    3.5069
            63  O1c O    -4.0828    2.3552
            64  O1c O    -4.6586    2.9310
            65  C1y C     2.6552   -4.1069
            66  C1y C    -3.9310    4.0655
            67  O2x O     3.1345   -3.7931
            68  C1y C     2.8034   -4.6586
            69  C1y C    -4.1103    4.6138
            70  C1y C    -3.3586    4.0655
            71  C1y C     3.5828   -4.1552
            72  C1y C     3.3759   -4.6931
            73  O1a O     2.4414   -5.1069
            74  O2x O    -3.6448    4.9517
            75  C1b C    -4.6586    4.7931
            76  C1y C    -3.1793    4.6138
            77  O1a O    -3.0207    3.6000
            78  R   R     4.1379   -4.0034
            79  O1a O     3.6897   -5.1759
            80  O1a O    -5.1655    4.5069
            81  R   R    -2.6345    4.7931
BOND        88
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 1
            18   12  19 1 #Down
            19   14  20 1 #Up
            20   15  21 1
            21   19  22 1
            22   20  23 1
            23   24  21 1 #Down
            24   22  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 1
            29   24  30 1
            30   25  31 1
            31   28  32 1
            32   28  33 1
            33   28  34 2
            34   29  35 1
            35   29  36 1 #Up
            36   30  37 2
            37   38  31 1 #Up
            38   39  32 1 #Down
            39   35  40 1 #Up
            40   38  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 1
            44   41  45 1
            45   41  46 1 #Down
            46   42  47 1
            47   43  48 1
            48   43  49 1 #Up
            49   44  50 1
            50   44  51 1 #Down
            51   45  52 1 #Down
            52   46  53 1
            53   47  54 1 #Up
            54   49  55 1
            55   50  56 1 #Up
            56   53  57 1
            57   53  58 1
            58   53  59 2
            59   55  60 1
            60   57  61 1
            61   60  62 1
            62   60  63 1
            63   60  64 2
            64   65  61 1 #Up
            65   66  62 1 #Down
            66   65  67 1
            67   65  68 1
            68   66  69 1
            69   66  70 1
            70   67  71 1
            71   68  72 1
            72   68  73 1 #Down
            73   69  74 1
            74   69  75 1 #Up
            75   70  76 1
            76   70  77 1 #Down
            77   71  78 1 #Up
            78   72  79 1 #Down
            79   75  80 1
            80   76  81 1 #Up
            81    5   9 1
            82   11  16 1
            83   12  14 1
            84   35  37 1
            85   45  47 1
            86   48  50 1
            87   71  72 1
            88   74  76 1
BRACKET     1    -3.6586    2.6414   -3.6586    3.2276
            1    -1.6793    1.1241   -1.6793    0.5379
            1  n
  ORIGINAL  1   28  32  33  34  39  43  44  48  49  50  51  55  56
  REPEAT    1
            2    -0.1862   -1.8138   -0.1862   -1.2310
            2     1.3207   -3.3138    1.3207   -3.8931
            2  n
  ORIGINAL  2   25  31  38  41  42  45  46  47  52  53  54  58  59
  REPEAT    2
///
ENTRY       C02906                      Compound
NAME        Dihydromyricetin;
            Ampelopsin;
            (+)-Dihydromyricetin;
            (+)-Ampelopsin
FORMULA     C15H12O8
MASS        320.0532
REMARK
REACTION    R03125 R03639 R05038 R05039 R06539
PATHWAY     ko00941  Flavonoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.219       1.14.11.9       1.14.11.23      1.14.13.88
DBLINKS     CAS: 27200-12-0
            PubChem: 5833
            ChEBI: 28429
            KNApSAcK: C00000938
            3DMET: B01611
            NIKKAJI: J17.065H
ATOM        23
            1   C8y C    23.7884  -16.1874
            2   C8y C    23.8001  -17.5873
            3   O2x O    25.0018  -15.4760
            4   C8x C    22.5810  -15.4876
            5   C5x C    25.0192  -18.2816
            6   C8y C    22.5927  -18.2932
            7   C1y C    26.2150  -16.1700
            8   C8y C    21.3678  -16.1933
            9   C1y C    26.1566  -17.5699
            10  O5x O    25.0309  -19.6815
            11  C8x C    21.3736  -17.5933
            12  O1a O    22.5986  -19.6931
            13  C8y C    27.4281  -15.4643
            14  O1a O    20.1604  -15.4934
            15  O1a O    27.4398  -18.2582
            16  C8x C    27.4107  -14.0584
            17  C8x C    28.6415  -16.1526
            18  C8y C    28.6181  -13.3468
            19  C8y C    29.8489  -15.4467
            20  C8y C    29.8430  -14.0468
            21  O1a O    28.6124  -11.9528
            22  O1a O    31.0621  -16.1350
            23  O1a O    31.0447  -13.3411
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   13  16 2
            16   13  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23    7   9 1
            24    8  11 2
            25   19  20 1
///
ENTRY       C02909                      Compound
NAME        (2-Naphthyl)methanol;
            2-Naphthalenemethanol;
            2-Hydroxymethylnaphthalene
FORMULA     C11H10O
MASS        158.0732
REACTION    R06926 R06927 R06930
PATHWAY     ko00624  1- and 2-Methylnaphthalene degradation
ENZYME      1.1.1.1         1.14.12.12      1.14.13.-
DBLINKS     CAS: 1592-38-7
            PubChem: 5834
            ChEBI: 27615
            PDB-CCD: 2NA
            NIKKAJI: J149.365E
ATOM        12
            1   C8y C    17.2146  -14.0962
            2   C8y C    17.2146  -15.4943
            3   C8x C    18.4220  -13.3845
            4   C8x C    16.0009  -13.4036
            5   C8x C    18.4347  -16.1932
            6   C8x C    16.0009  -16.1995
            7   C8y C    19.6421  -14.0899
            8   C8x C    14.8000  -14.0962
            9   C8x C    19.6929  -15.6022
            10  C8x C    14.8000  -15.4943
            11  C1b C    20.8430  -13.4036
            12  O1a O    22.0377  -14.1026
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12    7   9 2
            13    8  10 1
///
ENTRY       C02912                      Compound
NAME        (R)-Propane-1,2-diol;
            (R)-1,2-Propanediol;
            (R)-Propylene glycol
FORMULA     C3H8O2
MASS        76.0524
REACTION    R03080
ENZYME      1.1.1.77
DBLINKS     CAS: 4254-14-2
            PubChem: 5836
            ChEBI: 28972
            PDB-CCD: PGR
            NIKKAJI: J9.257F
ATOM        5
            1   C1c C    17.7877  -15.1200
            2   C1b C    18.9968  -15.8210
            3   C1a C    16.5723  -15.8210
            4   O1a O    17.7877  -13.7181
            5   O1a O    20.2056  -15.1200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
///
ENTRY       C02914                      Compound
NAME        (S)-2-O-Sulfolactate
FORMULA     C3H6O6S
MASS        169.9885
DBLINKS     PubChem: 5837
            ChEBI: 17943
            NIKKAJI: J2.743.706K
ATOM        10
            1   S4a S    20.3704  -15.2462
            2   O2a O    18.9941  -15.2462
            3   O1d O    20.3641  -13.8699
            4   O1d O    21.7467  -15.2462
            5   O1d O    20.3641  -16.6287
            6   C1c C    17.4780  -15.2841
            7   C6a C    16.7613  -14.1046
            8   C1a C    16.8185  -16.4956
            9   O6a O    15.1884  -14.0855
            10  O6a O    17.4208  -12.8931
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
///
ENTRY       C02915                      Compound
NAME        (S)-N-Methylcanadine
FORMULA     C21H24NO4
MASS        354.1705
REMARK
REACTION    R03842 R08789
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
ENZYME      1.14.13.37      2.1.1.122
DBLINKS     PubChem: 5838
            ChEBI: 16512
            KNApSAcK: C00026136
            NIKKAJI: J551.203D
ATOM        26
            1   C1y C    -0.2966    0.2172
            2   C8y C    -1.0207    0.6172
            3   N2y N     0.4172    0.6345 #+
            4   C1x C    -0.2931   -0.6034
            5   C8y C    -1.0276    1.4483
            6   C8x C    -1.7310    0.1897
            7   C1x C     1.1345    0.2310
            8   C1x C     0.4069    1.4621
            9   C1a C     0.9966    1.2241
            10  C8y C     0.4310   -1.0138
            11  C8x C    -1.7552    1.8552
            12  C1x C    -0.3138    1.8724
            13  C8y C    -2.4586    0.5931
            14  C8y C     1.1414   -0.5931
            15  C8x C     0.4345   -1.8379
            16  C8y C    -2.4724    1.4241
            17  O2x O    -3.2448    0.3241
            18  C8y C     1.8586   -1.0035
            19  C8x C     1.1552   -2.2414
            20  O2x O    -3.2655    1.6724
            21  C1x C    -3.7448    0.9897
            22  C8y C     1.8655   -1.8276
            23  O2a O     2.5724   -0.5793
            24  O2a O     2.5828   -2.2379
            25  C1a C     3.2897   -0.9862
            26  C1a C     3.3034   -1.8207
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 2
            22   18  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26    8  12 1
            27   10  14 2
            28   13  16 2
            29   19  22 1
            30   20  21 1
///
ENTRY       C02916                      Compound
NAME        (S)-Norlaudanosoline;
            (S)-Tetrahydropapaveroline
FORMULA     C16H17NO4
MASS        287.1158
REMARK
REACTION    R04084 R05214 R08793
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.128       4.2.1.78
DBLINKS     PubChem: 5839
            ChEBI: 28651
            3DMET: B01612
            NIKKAJI: J761.884K
ATOM        21
            1   C8y C    24.7821  -17.8647
            2   C1y C    25.9930  -18.5665
            3   C8y C    24.7821  -16.4666
            4   C8x C    23.5712  -18.5665
            5   C1b C    25.9930  -19.9646
            6   N1x N    27.2097  -17.8647
            7   C8x C    23.5712  -15.7706
            8   C1x C    25.9930  -15.7706
            9   C8y C    22.3546  -17.8647
            10  C8y C    27.2038  -20.6666
            11  C1x C    27.2097  -16.4666
            12  C8y C    22.3546  -16.4666
            13  O1a O    21.1438  -18.5665
            14  C8x C    28.4206  -19.9646
            15  C8x C    27.2038  -22.0645
            16  O1a O    21.1438  -15.7646
            17  C8y C    29.6314  -20.6666
            18  C8x C    28.4206  -22.7665
            19  C8y C    29.6314  -22.0645
            20  O1a O    30.8423  -19.9646
            21  O1a O    30.8423  -22.7665
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   14  17 2
            17   15  18 1
            18   17  19 1
            19   17  20 1
            20   19  21 1
            21    8  11 1
            22    9  12 1
            23   18  19 2
///
ENTRY       C02917                      Compound
NAME        (S)-Propane-1,2-diol;
            (S)-1,2-Propanediol;
            (S)-Propylene glycol
FORMULA     C3H8O2
MASS        76.0524
REACTION    R02258
ENZYME      1.1.1.77
DBLINKS     PubChem: 5840
            ChEBI: 29002
            PDB-CCD: PGO
            NIKKAJI: J9.258D
ATOM        5
            1   C1c C    17.7877  -15.1200
            2   C1b C    18.9968  -15.8210
            3   C1a C    16.5723  -15.8210
            4   O1a O    17.7877  -13.8581
            5   O1a O    20.2056  -15.1200
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
///
ENTRY       C02918                      Compound
NAME        1-Methylnicotinamide
FORMULA     C7H9N2O
MASS        137.0715
REACTION    R01269 R04085 R08408
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.3.1         2.1.1.1
DBLINKS     PubChem: 5841
            ChEBI: 16797
            3DMET: B00512
            NIKKAJI: J66.624F
ATOM        10
            1   C8y C     0.2207    0.2931
            2   C8x C     0.2207   -0.5414
            3   C8x C    -0.5034    0.7069
            4   C5a C     0.9310    0.7103
            5   N5y N    -0.5034   -0.9655 #+
            6   C8x C    -1.2207    0.2931
            7   N1a N     1.6517    0.2966
            8   O5a O     0.9276    1.5345
            9   C8x C    -1.2207   -0.5414
            10  C1a C    -0.5034   -1.7828
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6   9 1
///
ENTRY       C02919                      Compound
NAME        4-O-beta-D-Glucosyl-sinapate
FORMULA     C17H22O10
MASS        386.1213
REACTION    R08533
ENZYME      2.4.1.126
DBLINKS     PubChem: 5842
            ChEBI: 18428
            NIKKAJI: J489.598C
ATOM        27
            1   C8y C    18.8846  -15.1831
            2   C8y C    20.1275  -15.8237
            3   C8y C    18.8846  -13.7352
            4   O2a O    17.7057  -15.8302
            5   C8x C    21.3511  -15.1190
            6   O2a O    20.1338  -17.0740
            7   C8x C    20.1403  -13.0177
            8   O2a O    17.7122  -13.0177
            9   C1y C    16.4884  -16.5221
            10  C8y C    21.3511  -13.7289
            11  C1a C    21.3383  -17.7724
            12  C1a C    17.7185  -11.7222
            13  O2x O    15.2713  -15.8237
            14  C1y C    16.4884  -17.9187
            15  C2b C    22.5619  -13.0368
            16  C1y C    14.0668  -16.5221
            17  C1y C    15.2713  -18.6107
            18  O1a O    17.6994  -18.6107
            19  C2b C    22.5684  -11.6402
            20  C1y C    14.0668  -17.9187
            21  C1b C    12.8688  -15.8237
            22  O1a O    15.2713  -20.0008
            23  C6a C    23.7792  -10.9483
            24  O1a O    12.8688  -18.6107
            25  O1a O    11.8054  -16.7207
            26  O6a O    24.9772  -11.6596
            27  O6a O    23.7792   -9.5581
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     9   4 1 #Up
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1 #Down
            18   15  19 2
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 1 #Down
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27    7  10 1
            28   17  20 1
///
ENTRY       C02920                      Compound
NAME        2'-Hydroxyformononetin;
            2'-Hydroformononetin
FORMULA     C16H12O5
MASS        284.0685
REMARK
REACTION    R06560 R06562 R07735
PATHWAY     ko00943  Isoflavonoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.45        1.14.13.89
DBLINKS     CAS: 1890-99-9
            PubChem: 5843
            ChEBI: 17678
            KNApSAcK: C00000257
            3DMET: B00513
            NIKKAJI: J413.187H
ATOM        21
            1   C8y C    41.3686  -27.9240
            2   C8y C    42.5663  -28.6184
            3   C8y C    40.1453  -28.6184
            4   C8x C    41.3558  -26.5097
            5   C8y C    43.7640  -27.9305
            6   C8x C    42.5726  -30.0011
            7   C8y C    38.9222  -27.9178
            8   O5x O    40.2090  -30.0073
            9   O2x O    40.1325  -25.8025
            10  C8x C    44.9616  -28.6120
            11  C8x C    43.7640  -30.7017
            12  C8y C    38.9222  -26.5159
            13  C8x C    37.7052  -28.6248
            14  C8y C    44.9681  -30.0011
            15  C8x C    37.7052  -25.8217
            16  C8x C    36.5012  -27.9178
            17  O2a O    46.1722  -30.6890
            18  C8y C    36.5012  -26.5159
            19  C1a C    47.4332  -29.9185
            20  O1a O    35.3034  -25.8217
            21  O1a O    43.7611  -26.5300
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   10  14 2
            14   12  15 2
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20    9  12 1
            21   11  14 1
            22   16  18 2
            23    5  21 1
///
ENTRY       C02921                      Compound
NAME        2'-Hydroxyisoflavone
FORMULA     C15H10O3
MASS        238.063
COMMENT     generic compound in reaction hierarchy
REACTION    R07371
ENZYME      1.14.13.89
DBLINKS     PubChem: 5844
            NIKKAJI: J2.743.767B
ATOM        18
            1   C8y C    19.0420  -14.4514
            2   C8y C    20.2497  -15.1478
            3   C8y C    17.8150  -15.1478
            4   C8x C    19.0357  -13.0328
            5   C8y C    21.4448  -14.4514
            6   C8x C    20.2497  -16.5346
            7   C8y C    16.5882  -14.4449
            8   O5x O    17.8150  -16.5410
            9   O2x O    17.8087  -12.3234
            10  C8x C    22.6525  -15.1415
            11  O1a O    21.4384  -13.2047
            12  C8x C    21.4511  -17.2375
            13  C8y C    16.5882  -13.0391
            14  C8x C    15.3677  -15.1543
            15  C8x C    22.6525  -16.5346
            16  C8x C    15.3677  -12.3425
            17  C8x C    14.1663  -14.4449
            18  C8x C    14.1663  -13.0391
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14   10  15 2
            15   13  16 2
            16   14  17 1
            17   16  18 1
            18    9  13 1
            19   12  15 1
            20   17  18 2
///
ENTRY       C02922                      Compound
NAME        2'-O-Methyllicodione
FORMULA     C16H14O5
MASS        286.0841
REACTION    R03623
ENZYME      2.1.1.65
DBLINKS     PubChem: 5845
            ChEBI: 15789
            KNApSAcK: C00006995
            3DMET: B00514
            NIKKAJI: J2.743.776A
ATOM        21
            1   C8y C    16.6067  -14.0824
            2   C8y C    15.3839  -13.3910
            3   C5a C    17.8296  -13.3719
            4   C8x C    16.6067  -15.4910
            5   C8x C    14.1803  -14.0824
            6   O2a O    15.3839  -12.1354
            7   C1b C    19.0587  -14.0761
            8   O5a O    17.8231  -12.1163
            9   C8x C    15.3839  -16.2080
            10  C8y C    14.1803  -15.4910
            11  C1a C    14.1740  -11.4440
            12  C5a C    19.0652  -15.4973
            13  O1a O    12.9704  -16.1823
            14  C8y C    20.2751  -16.1952
            15  O5a O    17.8615  -16.2015
            16  C8x C    20.2751  -17.5907
            17  C8x C    21.4722  -15.5038
            18  C8x C    21.4787  -18.2949
            19  C8x C    22.6823  -16.1887
            20  C8y C    22.6823  -17.5844
            21  O1a O    23.8923  -18.2758
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    9  10 1
            22   19  20 1
///
ENTRY       C02923                      Compound
NAME        2,3-Dihydroxytoluene;
            3-Methylcatechol
FORMULA     C7H8O2
MASS        124.0524
REACTION    R03566 R03608 R04088 R04089 R05309 R05314 R06915
PATHWAY     ko00622  Toluene and xylene degradation
            ko00624  1- and 2-Methylnaphthalene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.19        1.3.1.68        1.13.11.2       1.14.13.1
            1.14.13.7
DBLINKS     CAS: 488-17-5
            PubChem: 5846
            ChEBI: 18404
            PDB-CCD: MBD
            3DMET: B00515
            NIKKAJI: J46.544E
ATOM        9
            1   C8y C    29.4483  -16.8932
            2   C8y C    28.2261  -16.2021
            3   C8y C    29.4483  -18.3010
            4   O1a O    30.6514  -16.1956
            5   C8x C    27.0229  -16.8932
            6   C1a C    28.2261  -14.8071
            7   C8x C    28.2261  -19.0114
            8   O1a O    30.6577  -18.9986
            9   C8x C    27.0229  -18.3010
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7   9 2
///
ENTRY       C02924                      Compound
NAME        Dimercaprol;
            2,3-Mercaptopropanol;
            2,3-Dimercapto-1-propanol;
            British anti-lewisite
FORMULA     C3H8OS2
MASS        124.0017
REMARK      Same as: D00167
DBLINKS     CAS: 59-52-9
            PubChem: 5847
            NIKKAJI: J2.808H
ATOM        6
            1   C1c C    21.7700  -16.6600
            2   C1b C    22.9791  -15.9591
            3   C1b C    20.5552  -15.9591
            4   S1a S    21.7642  -18.0618
            5   O1a O    24.1939  -16.6600
            6   S1a S    19.3518  -16.6658
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
///
ENTRY       C02926                      Compound
NAME        2-Aminobutan-4-olide;
            Homoserine lactone
FORMULA     C4H7NO2
MASS        101.0477
REACTION    R00180
ENZYME      2.5.1.4
DBLINKS     PubChem: 5848
            ChEBI: 17289
            NIKKAJI: J38.532H
ATOM        7
            1   C1y C    17.8853  -15.1019
            2   C7x C    18.9866  -14.4667
            3   C1x C    16.7898  -14.4667
            4   N1a N    17.8853  -16.3722
            5   O7x O    18.9866  -13.2024
            6   O6a O    20.0822  -15.1019
            7   C1x C    16.7898  -13.2024
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   7 1
///
ENTRY       C02927                      Compound
NAME        2-Caffeoylisocitrate;
            (E)-Caffeoylisocitrate
FORMULA     C15H14O10
MASS        354.0587
REACTION    R01946
ENZYME      2.3.1.126
DBLINKS     PubChem: 5849
            ChEBI: 16166
            NIKKAJI: J2.673.752D
ATOM        25
            1   C1c C    28.3895  -20.6535
            2   C1c C    29.6003  -19.9516
            3   O7a O    27.1787  -19.9516
            4   C6a C    28.3895  -22.0515
            5   C1b C    29.6063  -18.5537
            6   C6a C    30.8112  -20.6535
            7   C7a C    25.9678  -20.6476
            8   O6a O    29.6003  -22.7534
            9   O6a O    27.1729  -22.7476
            10  C6a C    28.3954  -17.8517
            11  O6a O    30.8112  -22.0574
            12  O6a O    32.0277  -19.9576
            13  C2b C    24.7570  -19.9458
            14  O6a O    25.9621  -22.0515
            15  O6a O    28.3954  -16.4536
            16  O6a O    27.1787  -18.5537
            17  C2b C    23.5404  -20.6476
            18  C8y C    22.3280  -19.9476
            19  C8x C    22.3280  -18.5500
            20  C8y C    21.1155  -17.8500
            21  C8y C    19.9031  -18.5500
            22  C8x C    19.9031  -19.9476
            23  C8x C    21.1155  -20.6476
            24  O1a O    21.1155  -16.4500
            25  O1a O    18.6907  -17.8500
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   10  16 2
            16   13  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   18  23 1
            24   20  24 1
            25   21  25 1
///
ENTRY       C02928                      Compound
NAME        2-Dehydro-D-xylonate
FORMULA     C5H8O6
MASS        164.0321
DBLINKS     PubChem: 5850
            ChEBI: 28326
            NIKKAJI: J2.743.815F
ATOM        11
            1   C1c C     0.1310    0.2241
            2   C5a C    -0.5862   -0.1862
            3   C1c C     0.8448   -0.1862
            4   O1a O     0.1310    1.0483
            5   C6a C    -1.3000    0.2241
            6   O5a O    -0.5862   -1.0138
            7   C1b C     1.5586    0.2241
            8   O1a O     0.8448   -1.0138
            9   O6a O    -2.0138   -0.1862
            10  O6a O    -1.3000    1.0483
            11  O1a O     2.2724   -0.1862
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 2
            10    7  11 1
///
ENTRY       C02929                      Compound
NAME        2-Hydroxy carboxylate
FORMULA     C2H3O3R
REACTION    R04090
ENZYME      3.1.2.6
DBLINKS     PubChem: 5851
            ChEBI: 52618
ATOM        6
            1   C6a C    19.0146  -15.1174
            2   C1c C    17.8054  -14.4226
            3   O6a O    19.0146  -16.6597
            4   O6a O    20.2306  -14.4226
            5   O1a O    17.8054  -13.0203
            6   R   R    16.5894  -15.1174
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
///
ENTRY       C02930                      Compound
NAME        2-Methyleneglutarate
FORMULA     C6H8O4
MASS        144.0423
REACTION    R01725 R03908 R07986
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      5.4.99.4
DBLINKS     PubChem: 5852
            ChEBI: 17207
            3DMET: B00516
            NIKKAJI: J38.893I
ATOM        10
            1   C2c C    19.6436  -15.1190
            2   C1b C    18.4278  -14.4177
            3   C6a C    20.8530  -14.4177
            4   C2a C    19.6436  -16.5213
            5   C1b C    17.2184  -15.1190
            6   O6a O    22.0625  -15.1253
            7   O6a O    20.8465  -13.0217
            8   C6a C    16.0026  -14.4177
            9   O6a O    16.0089  -13.0217
            10  O6a O    14.7931  -15.1253
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C02932                      Compound
NAME        3,4-Dihydroxypyridine
FORMULA     C5H5NO2
MASS        111.032
REACTION    R04091
ENZYME      2.5.1.52
DBLINKS     CAS: 10182-48-6
            PubChem: 5853
            ChEBI: 29053
            NIKKAJI: J743.978D
ATOM        8
            1   C8y C    17.8229  -15.5194
            2   C8y C    19.0450  -14.8093
            3   C8x C    16.6198  -14.8093
            4   O1a O    17.8164  -16.9080
            5   C8x C    19.0450  -13.4014
            6   O1a O    20.2481  -15.5003
            7   C8x C    16.6198  -13.4014
            8   N5x N    17.8229  -12.7040
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   8 2
///
ENTRY       C02933                      Compound
NAME        3,5-Dichlorocatechol
FORMULA     C6H4Cl2O2
MASS        177.9588
REACTION    R03997 R05407
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
ENZYME      1.13.11.-       1.14.13.20
DBLINKS     CAS: 13673-92-2
            PubChem: 5854
            ChEBI: 15788
            NIKKAJI: J81.665E
ATOM        10
            1   C8y C    30.0929  -16.9368
            2   C8y C    28.8703  -16.2390
            3   C8y C    30.0929  -18.3450
            4   O1a O    31.2963  -16.2325
            5   C8x C    27.6669  -16.9368
            6   O1a O    28.8703  -14.8436
            7   C8x C    28.8703  -19.0554
            8   X   Cl   31.3028  -19.0363
            9   C8y C    27.6669  -18.3450
            10  X   Cl   26.4571  -19.0298
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     9  10 1
            10    7   9 1
///
ENTRY       C02934                      Compound
NAME        3-Dehydrosphinganine;
            3-Dehydro-D-sphinganine
FORMULA     C18H37NO2
MASS        299.2824
REMARK
REACTION    R01281 R02978 R04092
PATHWAY     ko00600  Sphingolipid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.102       2.3.1.50
DBLINKS     PubChem: 5855
            ChEBI: 17862
            LIPIDMAPS: LMSP01020002
            LipidBank: DLB0241
            3DMET: B01613
            NIKKAJI: J866.542G
ATOM        21
            1   C1b C    18.4195  -22.8389
            2   C1b C    19.6275  -23.5379
            3   C5a C    17.2052  -23.5379
            4   C1b C    20.8418  -22.8389
            5   C1c C    15.9912  -22.8389
            6   O5a O    17.2052  -24.9361
            7   C1b C    22.0559  -23.5379
            8   C1b C    14.7769  -23.5379
            9   N1a N    15.9912  -21.4345
            10  C1b C    23.2701  -22.8389
            11  O1a O    13.5628  -22.8389
            12  C1b C    24.4782  -23.5379
            13  C1b C    25.6924  -22.8389
            14  C1b C    26.9065  -23.5379
            15  C1b C    28.1207  -22.8389
            16  C1b C    29.3348  -23.5379
            17  C1b C    30.5428  -22.8389
            18  C1b C    31.7571  -23.5379
            19  C1b C    32.9714  -22.8389
            20  C1b C    34.1854  -23.5379
            21  C1a C    35.3935  -22.8389
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       C02937                      Compound
NAME        Indole-3-acetaldehyde oxime;
            Indole-3-acetaldoxime;
            3-Indoleacetaldoxime
FORMULA     C10H10N2O
MASS        174.0793
REACTION    R04093 R08160 R08168 R08605 R08606 R08607
PATHWAY     ko00380  Tryptophan metabolism
            ko00966  Glucosinolate biosynthesis
ENZYME      1.7.3.-         1.14.13.-       1.14.-.-        2.5.1.-
            4.99.1.6
DBLINKS     CAS: 2776-06-9
            PubChem: 5856
            ChEBI: 17545
            KNApSAcK: C00000110
            3DMET: B00517
            NIKKAJI: J703.710D
ATOM        13
            1   C8x C    21.9800  -18.6200
            2   C8x C    21.9800  -20.0200
            3   C8x C    23.1924  -20.7200
            4   C8y C    24.4049  -20.0200
            5   C8y C    24.4049  -18.6200
            6   C8x C    23.1924  -17.9200
            7   N4x N    25.7364  -20.4526
            8   C8x C    26.5593  -19.3200
            9   C8y C    25.7364  -18.1874
            10  C1b C    26.1675  -16.8606
            11  C2b C    27.5469  -16.5674
            12  N2b N    28.5095  -17.6369
            13  O1b O    29.8597  -17.3502
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 2
            14   12  13 1
///
ENTRY       C02938                      Compound
NAME        3-Indoleacetonitrile;
            Indol-3-ylacetonitrile;
            Indole-3-acetonitrile;
            (Indol-3-yl)acetonitrile
FORMULA     C10H8N2
MASS        156.0687
REACTION    R03093 R04020 R04093 R04094
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      3.2.1.147       3.5.5.1         4.2.1.84        4.99.1.6
DBLINKS     CAS: 771-51-7
            PubChem: 5857
            ChEBI: 17566
            KNApSAcK: C00000107
            3DMET: B00518
            NIKKAJI: J1.733G
ATOM        12
            1   C8x C    16.0300  -18.0600
            2   C8x C    16.0300  -19.4600
            3   C8x C    17.2424  -20.1600
            4   C8y C    18.4549  -19.4600
            5   C8y C    18.4549  -18.0600
            6   C8x C    17.2424  -17.3600
            7   N4x N    19.7864  -19.8926
            8   C8x C    20.6093  -18.7600
            9   C8y C    19.7864  -17.6274
            10  C1b C    20.2175  -16.3006
            11  C3b C    21.5969  -16.0074
            12  N3a N    22.9492  -15.6451
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 3
///
ENTRY       C02939                      Compound
NAME        3-Methylbutanoyl-CoA;
            Isovaleryl-CoA
FORMULA     C26H44N7O17P3S
MASS        851.1727
REACTION    R01651 R04095 R04096 R04097 R04098 R05331 R08566
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.25        1.2.7.7         1.3.99.3        1.3.99.10
            2.3.1.156       2.3.1.168
DBLINKS     PubChem: 5858
            ChEBI: 15487
            3DMET: B04869
            NIKKAJI: J675.058C
ATOM        54
            1   N4y N     0.5448    2.1759
            2   C1y C    -0.3241    1.5862
            3   C8y C     1.8586    2.1759
            4   C8x C     0.5448    2.9345
            5   O2x O    -0.9448    2.0345
            6   C1y C    -0.5517    0.8828
            7   C8y C     1.8586    2.9345
            8   N5x N     2.5069    1.7931
            9   N5x N     1.2034    3.3172
            10  C1y C    -1.5552    1.5966
            11  C1y C    -1.3172    0.8828
            12  O1a O    -0.1103    0.2759
            13  C8y C     2.5069    3.3103
            14  C8x C     3.1655    2.1759
            15  C1b C    -2.2586    1.8172
            16  O2b O    -1.7035    0.3621
            17  N5x N     3.1655    2.9345
            18  N1a N     2.5069    4.0586
            19  O2b O    -3.2828    1.3345
            20  P1b P    -2.5000    0.3483
            21  P1b P    -4.4793    1.3207
            22  O1c O    -2.4414    1.0621
            23  O1c O    -3.2345    0.3310
            24  O1c O    -2.5069   -0.4034
            25  O2c O    -4.4862   -0.3138
            26  O1c O    -4.4931    2.0517
            27  O1c O    -5.2345    1.3310
            28  P1b P    -4.4862   -1.7966
            29  O2b O    -3.7034   -1.7828
            30  O1c O    -4.4793   -2.5345
            31  O1c O    -5.2379   -1.7828
            32  C1b C    -3.0586   -1.4069
            33  C1d C    -2.4069   -1.7828
            34  C1c C    -1.4517   -1.4276
            35  C1a C    -2.4069   -2.5345
            36  C1a C    -2.3931   -0.9241
            37  C5a C    -0.8000   -1.8035
            38  O1a O    -1.4517   -0.6793
            39  N1b N    -0.1517   -1.4276
            40  O5a O    -0.8000   -2.5552
            41  C1b C     0.5000   -1.8035
            42  C1b C     1.1483   -1.4276
            43  C5a C     1.7966   -1.8035
            44  N1b N     2.4483   -1.4276
            45  O5a O     1.7966   -2.5552
            46  C1b C     3.0966   -1.8035
            47  C1b C     3.7448   -1.4276
            48  S2a S     4.3966   -1.8035
            49  C5a C     5.0448   -1.4276
            50  C1b C     5.6931   -1.8035
            51  O5a O     5.0448   -0.6793
            52  C1c C     6.3448   -1.4276
            53  C1a C     6.9931   -1.8035
            54  C1a C     6.3448   -0.6793
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C02940                      Compound
NAME        3-Oxo-5alpha-steroid
FORMULA     C19H30O
MASS        274.2297
REACTION    R02643
ENZYME      1.3.99.5
DBLINKS     PubChem: 5859
            NIKKAJI: J80.101A
ATOM        20
            1   C1y C    18.4874  -14.5304
            2   C1y C    19.7704  -15.2253
            3   C1z C    17.2807  -15.2379
            4   C1x C    18.4747  -13.1216
            5   C1y C    20.9197  -14.5177
            6   C1x C    19.7067  -16.6975
            7   C1y C    17.2807  -16.6280
            8   C1x C    16.0738  -14.5494
            9   C1a C    17.2743  -13.8607
            10  C1x C    19.6940  -12.4140
            11  C1z C    20.9260  -13.1090
            12  C1x C    22.2528  -14.9474
            13  C1x C    18.4936  -17.3230
            14  C1x C    16.0738  -17.3292
            15  C1x C    14.8862  -15.2379
            16  C1x C    22.2655  -12.6793
            17  C1a C    20.9577  -11.6306
            18  C1x C    23.0740  -13.8292
            19  C5x C    14.8862  -16.6280
            20  O5x O    13.6920  -17.3039
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 2
            20    7  13 1
            21   10  11 1
            22   15  19 1
            23   16  18 1
///
ENTRY       C02941                      Compound
NAME        3-Oxo-delta1-steroid
FORMULA     C19H28O
MASS        272.214
REACTION    R03748
ENZYME      1.3.99.4
DBLINKS     PubChem: 5860
            NIKKAJI: J2.743.853I
ATOM        20
            1   C1y C    -0.0724    0.1655
            2   C1y C     0.5897   -0.2138
            3   C1z C    -0.7310   -0.2207
            4   C1x C    -0.0793    0.9345
            5   C1y C     1.2552    0.1724
            6   C1x C     0.5966   -0.9793
            7   C1y C    -0.7310   -0.9793
            8   C2x C    -1.3862    0.1552
            9   C1a C    -0.7276    0.6103
            10  C1x C     0.5862    1.3207
            11  C1z C     1.2586    0.9414
            12  C1x C     1.9828   -0.0621
            13  C1x C    -0.0690   -1.3586
            14  C1x C    -1.3862   -1.3621
            15  C2x C    -2.0379   -0.2207
            16  C1x C     1.9897    1.1759
            17  C1a C     1.2552    1.6931
            18  C1x C     2.4345    0.5483
            19  C5x C    -2.0379   -0.9793
            20  O5x O    -2.6897   -1.3483
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 2
            20    7  13 1
            21   10  11 1
            22   15  19 1
            23   16  18 1
///
ENTRY       C02942                      Compound
NAME        3-Oxo-hydroxysteroid
FORMULA     C21H30O4
MASS        346.2144
DBLINKS     PubChem: 5861
            NIKKAJI: J1.481.849I
ATOM        25
            1   C1y C    17.7782  -15.4712
            2   C1y C    18.9651  -16.1552
            3   C1z C    16.6029  -16.1612
            4   C1y C    17.7665  -14.1030
            5   C1y C    20.1520  -15.4536
            6   C1x C    18.9710  -17.5234
            7   C2y C    16.6029  -17.5177
            8   C1x C    15.4336  -15.4887
            9   C1a C    16.5912  -14.8221
            10  C1x C    18.9534  -13.4071
            11  O1a O    16.5621  -13.4188
            12  C1z C    20.1580  -14.0854
            13  C1x C    22.5376  -15.4595
            14  C1x C    17.7841  -18.1900
            15  C2x C    15.4336  -18.1959
            16  C1x C    14.2701  -16.1612
            17  C1y C    21.3449  -13.4014
            18  C1a C    20.1520  -12.7406
            19  C1x C    22.5435  -14.0971
            20  C5x C    14.2701  -17.5177
            21  C5a C    21.3506  -12.0683
            22  O5x O    13.1066  -18.1783
            23  C1b C    22.5201  -11.3958
            24  O5a O    20.1931  -11.3841
            25  O1a O    23.7187  -12.0975
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 2
            15    8  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   17  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25    7  14 1
            26   10  12 1
            27   16  20 1
            28   17  19 1
///
ENTRY       C02943                      Compound
NAME        3-Oxoglycyrrhetinate
FORMULA     C30H44O4
MASS        468.324
REACTION    R04099
ENZYME      1.1.1.230
DBLINKS     PubChem: 5862
            ChEBI: 16404
            NIKKAJI: J227.340C
ATOM        34
            1   C1y C    -0.8034   -0.3069
            2   C1z C    -0.1724   -0.6586
            3   C1z C    -1.4207   -0.6690
            4   C5x C    -0.8069    0.4138
            5   C1z C     0.4483   -0.3000
            6   C1x C    -0.1690   -1.3862
            7   C1a C     0.4690   -1.0345
            8   C1y C    -1.4172   -1.3897
            9   C1x C    -2.0517   -0.3138
            10  C1a C    -1.5310    0.1103
            11  C2x C    -0.1828    0.7759
            12  O5x O    -1.4586    0.7931
            13  C2y C     0.4448    0.4172
            14  C1x C     1.0759   -0.6552
            15  C1a C     0.9276    0.2586
            16  C1x C    -0.7966   -1.7517
            17  C1z C    -2.0414   -1.7586
            18  C1x C    -2.6759   -0.6759
            19  C1y C     1.0621    0.7862
            20  C1x C     1.6793   -0.3759
            21  C5x C    -2.6724   -1.3966
            22  C1a C    -2.7552   -2.2345
            23  C1a C    -2.0414   -2.6276
            24  C1z C     1.6897    0.4310
            25  C1x C     1.0517    1.5103
            26  O5x O    -3.3207   -1.7724
            27  C1x C     2.3172    0.8000
            28  C1a C     2.3379    0.0586
            29  C1z C     1.6793    1.8828
            30  C1x C     2.3172    1.5276
            31  C6a C     2.3241    2.2621
            32  C1a C     1.1448    2.4172
            33  O6a O     2.9759    1.8931
            34  O6a O     2.3724    2.9586
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 2
            12    5  13 1
            13    5  14 1
            14    5  15 1 #Down
            15    6  16 1
            16    8  17 1
            17    9  18 1
            18   13  19 1
            19   14  20 1
            20   17  21 1
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 1
            25   21  26 2
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1
            29   27  30 1
            30   29  31 1 #Up
            31   29  32 1 #Down
            32   31  33 1
            33   31  34 2
            34    8  16 1
            35   11  13 2
            36   18  21 1
            37   20  24 1
            38   29  30 1
///
ENTRY       C02944                      Compound
NAME        3-cis-Dodecenoyl-CoA;
            3-cis-Dodecenoyl coenzyme A;
            (3Z)-Dodecenoyl-CoA;
            (3Z)-Dodec-3-enoyl-CoA
FORMULA     C33H56N7O17P3S
MASS        947.2666
REMARK
REACTION    R04100
ENZYME      5.3.3.8
DBLINKS     PubChem: 5863
            ChEBI: 27989
            LIPIDMAPS: LMFA07050009
            3DMET: B04870
            NIKKAJI: J2.740.243G
ATOM        61
            1   N4y N    -0.5828    1.6241
            2   C1y C    -1.0621    1.4966
            3   C8y C    -0.1931    1.3138
            4   C8x C    -0.4034    2.0897
            5   C1y C    -1.2138    1.0310
            6   O2x O    -1.4655    1.7897
            7   C8y C     0.2276    1.5862
            8   N5x N    -0.1655    0.8172
            9   N5x N     0.0966    2.0655
            10  C1y C    -1.7172    1.0310
            11  O1a O    -0.9172    0.6310
            12  C1y C    -1.8690    1.5035
            13  C8y C     0.6724    1.3621
            14  C8x C     0.2828    0.5897
            15  O2b O    -1.9655    0.6793
            16  C1b C    -2.3345    1.6483
            17  N5x N     0.7000    0.8655
            18  N1a N     1.1035    1.6138
            19  P1b P    -2.4897    0.6828
            20  O2b O    -3.0035    1.3276
            21  O1c O    -2.9759    0.6690
            22  O1c O    -2.4931    0.1862
            23  O1c O    -2.5310    1.2207
            24  P1b P    -3.8345    0.9759
            25  O2c O    -3.8345   -0.0276
            26  O1c O    -3.8414    1.4586
            27  O1c O    -4.3310    0.9793
            28  P1b P    -3.8345   -1.0483
            29  O2b O    -3.2966   -1.0483
            30  O1c O    -3.8379   -1.5862
            31  O1c O    -4.3241   -1.0483
            32  C1b C    -2.8345   -0.7759
            33  C1d C    -2.3690   -1.0448
            34  C1c C    -1.9035   -0.7724
            35  C1a C    -2.3690   -1.5828
            36  C1a C    -2.3724   -0.5069
            37  C5a C    -1.4724   -1.0241
            38  O1a O    -1.9069   -0.2345
            39  N1b N    -1.0069   -0.7517
            40  O5a O    -1.4724   -1.5586
            41  C1b C    -0.5448   -1.0207
            42  C1b C    -0.0793   -0.7483
            43  C5a C     0.3828   -1.0172
            44  N1b N     0.8483   -0.7448
            45  O5a O     0.3793   -1.5552
            46  C1b C     1.3138   -1.0138
            47  C1b C     1.7793   -0.7414
            48  S2a S     2.2414   -1.0103
            49  C5a C     2.7034   -0.7414
            50  C1b C     3.1759   -1.0103
            51  O5a O     2.7000   -0.1966
            52  C2b C     3.6448   -0.7345
            53  C2b C     4.1862   -0.7310
            54  C1b C     4.6552   -1.0035
            55  C1b C     5.1241   -0.7310
            56  C1b C     5.5966   -1.0035
            57  C1b C     6.0655   -0.7345
            58  C1b C     6.5345   -1.0069
            59  C1b C     7.0069   -0.7345
            60  C1b C     7.4759   -1.0069
            61  C1a C     7.9448   -0.7345
BOND        63
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 2
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61    7   9 1
            62   10  12 1
            63   14  17 1
///
ENTRY       C02945                      Compound
NAME        3beta-Hydroxysteroid
FORMULA     C19H32O
MASS        276.2453
DBLINKS     PubChem: 5864
            ChEBI: 35348
            NIKKAJI: J2.740.244E
ATOM        20
            1   C1y C    -0.0724    0.1621
            2   C1y C     0.5897   -0.2172
            3   C1z C    -0.7310   -0.2241
            4   C1x C    -0.0621    0.9828
            5   C1y C     1.2552    0.1690
            6   C1x C     0.5931   -1.0000
            7   C1y C    -0.7310   -0.9828
            8   C1x C    -1.3897    0.1517
            9   C1a C    -0.7310    0.6517
            10  C1x C     0.5862    1.3172
            11  C1z C     1.2586    0.9379
            12  C1x C     1.9828   -0.0655
            13  C1x C    -0.0690   -1.3621
            14  C1x C    -1.3897   -1.3655
            15  C1x C    -2.0379   -0.2241
            16  C1x C     1.9897    1.1724
            17  C1a C     1.2552    1.6897
            18  C1x C     2.4310    0.5448
            19  C1y C    -2.0379   -0.9828
            20  O1a O    -2.6897   -1.3552
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 1 #Up
            20    7  13 1
            21   10  11 1
            22   15  19 1
            23   16  18 1
///
ENTRY       C02946                      Compound
NAME        4-Acetamidobutanoate;
            N4-Acetylaminobutanoate
FORMULA     C6H11NO3
MASS        145.0739
REACTION    R01987 R05050
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.3         3.5.1.63
DBLINKS     PubChem: 5865
            ChEBI: 11951 17645
            3DMET: B00519
            NIKKAJI: J35.110E
ATOM        10
            1   C6a C    15.2573  -14.4326
            2   C1b C    16.4165  -15.1012
            3   O6a O    14.1041  -15.1012
            4   O6a O    15.2573  -13.1017
            5   C1b C    17.5697  -14.4326
            6   C1b C    18.7289  -15.1074
            7   N1b N    20.3223  -14.4448
            8   C5a C    21.4815  -15.1074
            9   C1a C    22.6347  -14.4326
            10  O5a O    21.4877  -16.4383
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C02947                      Compound
NAME        4-Coumaroylshikimate;
            trans-5-O-(4-Coumaroyl)shikimate
FORMULA     C16H16O7
MASS        320.0896
REMARK
REACTION    R02416 R06582
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            ko00941  Flavonoid biosynthesis
            ko00945  Stilbenoid, diarylheptanoid and gingerol biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.36      2.3.1.133
DBLINKS     PubChem: 5866
            ChEBI: 16428
            3DMET: B01614
            NIKKAJI: J2.380.119A
ATOM        23
            1   C1y C     3.4918  -13.3664
            2   C1x C     3.4849  -12.5430
            3   C1y C     2.7788  -13.7829
            4   O7a O     4.2083  -13.7863
            5   C2y C     2.7684  -12.1326
            6   C1y C     2.0622  -13.3767
            7   O1a O     2.7822  -14.6098
            8   C7a C     4.9214  -13.3767
            9   C2x C     2.0587  -12.5499
            10  C6a C     2.7650  -11.3092
            11  O1a O     1.3449  -13.7898
            12  C2b C     5.6276  -13.7898
            13  O6a O     4.9214  -12.5499
            14  O6a O     2.0484  -10.8996
            15  O6a O     3.4780  -10.8927
            16  C2b C     6.3406  -13.3760
            17  C8y C     7.0537  -13.7932
            18  C8x C     7.7745  -13.3760
            19  C8x C     7.0537  -14.6167
            20  C8x C     8.4841  -13.7932
            21  C8x C     7.7745  -15.0263
            22  C8y C     8.4841  -14.6167
            23  O1a O     9.2005  -15.0263
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1 #Down
            11    8  12 1
            12    8  13 2
            13   10  14 2
            14   10  15 1
            15   12  16 2
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23    6   9 1
            24   21  22 2
///
ENTRY       C02948                      Compound
NAME        4-Hydroxyhexan-3-one;
            4-Hydroxy-3-hexanone;
            Propioin
FORMULA     C6H12O2
MASS        116.0837
REACTION    R00038
ENZYME      4.1.2.35
DBLINKS     CAS: 4984-85-4
            PubChem: 5867
            ChEBI: 18351
            NIKKAJI: J24.211J
ATOM        8
            1   C1c C    17.8047  -14.4223
            2   C5a C    19.0153  -15.1177
            3   C1b C    16.5874  -15.1177
            4   O1a O    17.8047  -13.0184
            5   C1b C    20.2326  -14.4223
            6   O5a O    19.0153  -16.5216
            7   C1a C    15.3769  -14.4223
            8   C1a C    21.4431  -15.1177
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
///
ENTRY       C02949                      Compound
NAME        4-Hydroxybenzoyl-CoA
FORMULA     C28H40N7O18P3S
MASS        887.1363
REACTION    R01300 R01301 R04101 R05316 R08118 R08767
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00364  Fluorobenzoate degradation
            ko00623  2,4-Dichlorobenzoate degradation
            ko00632  Benzoate degradation via CoA ligation
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.99.20       3.1.2.23        3.8.1.7         6.2.1.27
DBLINKS     PubChem: 5868
            ChEBI: 15500
            PDB-CCD: BCA
            NIKKAJI: J727.498J
ATOM        57
            1   N4y N     0.2138    2.7828
            2   C1y C    -0.0793    1.5448
            3   C8y C    -1.0345    2.7828
            4   C8x C     0.2172    3.5034
            5   C1y C    -0.2966    0.8724
            6   O2x O    -0.6724    1.9690
            7   C8y C    -1.0345    3.5034
            8   N5x N    -1.6586    2.4172
            9   N5x N    -0.4103    3.8690
            10  C1y C    -1.0276    0.8724
            11  O1a O     0.1207    0.2966
            12  C1y C    -1.2517    1.5552
            13  C8y C    -1.6586    3.8621
            14  C8x C    -2.2793    2.7828
            15  O2b O    -1.3897    0.3621
            16  C1b C    -1.9172    1.7621
            17  N5x N    -2.2793    3.5034
            18  N1a N    -1.6586    4.5724
            19  P1b P    -2.1483    0.3655
            20  O2b O    -2.8966    1.3035
            21  O1c O    -2.8483    0.3483
            22  O1c O    -2.2069    1.1379
            23  O1c O    -2.1552   -0.3517
            24  P1b P    -4.0379    1.2897
            25  O2c O    -4.0379   -0.2207
            26  O1c O    -4.0310    2.0103
            27  O1c O    -4.7517    1.3035
            28  P1b P    -4.0310   -1.6759
            29  O2b O    -3.2897   -1.6621
            30  O1c O    -4.0448   -2.5207
            31  O1c O    -4.7483   -1.6655
            32  C1b C    -2.6724   -1.3035
            33  C1d C    -2.0552   -1.6621
            34  C1c C    -1.1310   -1.2724
            35  C1a C    -2.0483   -2.3034
            36  C1a C    -2.0448   -0.9862
            37  C5a C    -0.5138   -1.6310
            38  O1a O    -1.1310   -0.5621
            39  N1b N     0.1034   -1.2724
            40  O5a O    -0.5138   -2.3414
            41  C1b C     0.7241   -1.6310
            42  C1b C     1.3414   -1.2724
            43  C5a C     1.9586   -1.6310
            44  N1b N     2.5759   -1.2724
            45  O5a O     1.9621   -2.3414
            46  C1b C     3.1931   -1.6310
            47  C1b C     3.8138   -1.2724
            48  S2a S     4.4276   -1.6310
            49  C5a C     5.0448   -1.2690
            50  C8y C     5.6655   -1.6276
            51  O5a O     5.0448   -0.5586
            52  C8x C     5.6655   -2.3448
            53  C8x C     6.2828   -1.2586
            54  C8x C     6.2828   -2.7034
            55  C8x C     6.9103   -1.6276
            56  C8y C     6.9103   -2.3448
            57  O1a O     7.5241   -2.7069
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 2
            54   53  55 1
            55   54  56 1
            56   56  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   55  56 2
///
ENTRY       C02951                      Compound
NAME        5-Hydroxyxanthotoxin
FORMULA     C12H8O5
MASS        232.0372
REACTION    R08538
ENZYME      2.1.1.69
DBLINKS     PubChem: 5869
            ChEBI: 2082
            NIKKAJI: J493.551I
ATOM        17
            1   C8y C    26.5739  -21.0036
            2   C8y C    27.7337  -20.3260
            3   C8y C    26.5739  -22.3465
            4   O7x O    25.4081  -20.3444
            5   C8y C    28.9057  -20.9974
            6   O2a O    27.7277  -19.1351
            7   C8y C    27.7459  -23.0240
            8   C8x C    25.4081  -23.0240
            9   C8y C    24.2607  -21.0036
            10  C8y C    28.9179  -22.3527
            11  O2x O    30.0777  -20.3078
            12  C1a C    29.0148  -18.3240
            13  C8x C    24.2607  -22.3465
            14  O6a O    23.1069  -20.3444
            15  C8x C    31.2496  -22.3770
            16  C8x C    31.2558  -20.9792
            17  O1a O    27.7459  -24.4240
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16    7  10 1
            17    9  13 1
            18   15  16 2
            19    7  17 1
///
ENTRY       C02952                      Compound
NAME        5-Oxo-1,2-campholide
FORMULA     C10H14O3
MASS        182.0943
REMARK
REACTION    R04102
ENZYME      1.14.15.2
DBLINKS     PubChem: 5870
            ChEBI: 18130
            NIKKAJI: J2.740.266F
ATOM        13
            1   C1z C    12.2129   -6.4230
            2   C1z C    12.6422   -5.7732
            3   C7x C    11.2254   -7.2773
            4   C1x C    13.1571   -6.5857
            5   C1a C    11.9696   -5.8276
            6   C1y C    12.6422   -7.1466
            7   C1a C    12.3714   -5.2045
            8   C1a C    13.1026   -5.4754
            9   C1x C    11.8339   -7.7427
            10  C5x C    13.6174   -7.4175
            11  O7x O    11.6292   -6.6333
            12  O5x O    14.2062   -7.8876
            13  O6a O    10.4810   -7.4102
BOND        14
            1     1   5 1
            2     2   6 1
            3     2   7 1
            4     2   8 1
            5     3   9 1
            6     4  10 1
            7     6   9 1
            8     6  10 1
            9     1  11 1
            10    3  11 1
            11    1   2 1
            12   10  12 2
            13    1   4 1
            14    3  13 2
///
ENTRY       C02953                      Compound
NAME        7,8-Dihydrobiopterin
FORMULA     C9H13N5O3
MASS        239.1018
REACTION    R02975
ENZYME      1.1.1.153
DBLINKS     PubChem: 5871
            ChEBI: 15375
            NIKKAJI: J959.455H
ATOM        17
            1   C8y C    19.6102  -13.3786
            2   C8y C    19.6102  -14.7838
            3   N1x N    18.3903  -12.6889
            4   N5x N    20.8238  -12.6696
            5   N2x N    18.3903  -15.4928
            6   C8y C    20.8366  -15.4928
            7   C1x C    17.1895  -13.3786
            8   C8y C    22.0565  -13.3723
            9   C2y C    17.1895  -14.7838
            10  N4x N    22.0630  -14.7903
            11  O5x O    20.8366  -16.8789
            12  N1a N    23.2509  -12.6696
            13  C1c C    15.9824  -15.4736
            14  C1c C    14.7816  -14.7710
            15  O1a O    15.9759  -16.8661
            16  C1a C    14.7943  -13.3786
            17  O1a O    13.5744  -15.4545
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17    7   9 1
            18    8  10 1
///
ENTRY       C02954                      Compound
NAME        6-Aminopenicillanate;
            6-Aminopenicillanic acid
FORMULA     C8H12N2O3S
MASS        216.0569
REACTION    R02170 R04103
PATHWAY     ko00311  Penicillin and cephalosporin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
            map07011  Penicillins
            map07012  Cephalosporins - parenteral agents
ENZYME      3.5.1.11
DBLINKS     CAS: 551-16-6
            PubChem: 5872
            ChEBI: 16705
            PDB-CCD: X1E
            3DMET: B01615
            NIKKAJI: J14.224G J38.373B
ATOM        14
            1   C1y C    11.9525  -15.0802
            2   C5x C    11.9525  -16.4851
            3   N1y N    13.3573  -16.4851
            4   C1y C    13.3573  -15.0802
            5   C1y C    14.6918  -16.9064
            6   C1z C    15.5345  -15.7825
            7   S2x S    14.6918  -14.6587
            8   C1a C    16.5180  -16.7659
            9   C1a C    16.5180  -14.7992
            10  C6a C    15.1834  -18.2409
            11  O6a O    16.5881  -18.2409
            12  O6a O    14.3405  -19.3646
            13  N1a N    10.7584  -14.3778
            14  O5x O    10.7584  -17.1874
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15    2  14 2
///
ENTRY       C02956                      Compound
NAME        7beta-Hydroxysteroid
FORMULA     C19H32O
MASS        276.2453
COMMENT     7beta-hydroxysteroid group
REACTION    R03753
ENZYME      1.1.1.201
DBLINKS     PubChem: 5873
            ChEBI: 35349
            NIKKAJI: J2.740.268B
ATOM        20
            1   C1y C    -0.2690    0.1621
            2   C1y C     0.3931   -0.2172
            3   C1z C    -0.9276   -0.2207
            4   C1x C    -0.2586    0.9862
            5   C1y C     1.0586    0.1690
            6   C1y C     0.3966   -1.0000
            7   C1y C    -0.9276   -0.9793
            8   C1x C    -1.5862    0.1517
            9   C1a C    -0.9276    0.6517
            10  C1x C     0.3897    1.3207
            11  C1z C     1.0621    0.9379
            12  C1x C     1.7862   -0.0655
            13  C1x C    -0.2655   -1.3621
            14  O1a O     1.0448   -1.3828
            15  C1x C    -1.5862   -1.3621
            16  C1x C    -2.2345   -0.2207
            17  C1x C     1.7931    1.1724
            18  C1a C     1.0586    1.6897
            19  C1x C     2.2345    0.5483
            20  C1x C    -2.2345   -0.9793
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    8  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   15  20 1
            20    7  13 1
            21   10  11 1
            22   16  20 1
            23   17  19 1
///
ENTRY       C02957                      Compound
NAME        8-Oxodeoxycoformycin
FORMULA     C11H14N4O4
MASS        266.1015
DBLINKS     PubChem: 5874
            NIKKAJI: J2.740.278J
ATOM        19
            1   N4y N    20.5367  -14.6502
            2   C8y C    19.2391  -14.2197
            3   C1y C    20.0241  -16.4667
            4   C8x C    21.3470  -13.5677
            5   C8y C    19.2582  -12.8524
            6   N2x N    18.1504  -15.0678
            7   O2x O    18.9164  -15.6691
            8   C1x C    19.6063  -17.7834
            9   N5x N    20.5685  -12.4473
            10  C5x C    18.2011  -11.9790
            11  C2x C    16.8149  -14.7387
            12  C1y C    17.7960  -16.4667
            13  C1y C    18.2202  -17.7834
            14  C1x C    16.8593  -12.2512
            15  O5x O    18.6316  -10.6308
            16  N1x N    16.2453  -13.4917
            17  C1b C    16.4857  -16.0363
            18  O1a O    17.2700  -18.7573
            19  O1a O    15.4604  -16.9541
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   12  13 1
            21   14  16 1
///
ENTRY       C02960                      Compound
NAME        Ceramide 1-phosphate;
            Ceramide phosphate
FORMULA     C19H37NO6PR
REMARK
REACTION    R01495 R02542 R06522
PATHWAY     ko00600  Sphingolipid metabolism
ENZYME      2.7.1.138       3.1.3.4         3.1.3.-         3.1.4.41
DBLINKS     PubChem: 5876
            ChEBI: 16197
            LIPIDMAPS: LMSP02050000
ATOM        28
            1   C1c C    31.1840  -23.8562
            2   C1c C    29.9939  -24.5442
            3   C1b C    32.3606  -24.5374
            4   N1b N    31.1773  -22.4939
            5   C2b C    28.8243  -23.8632
            6   O1a O    29.9869  -25.9133
            7   O2b O    33.5507  -23.8494
            8   C5a C    32.3536  -21.8130
            9   C2b C    27.6410  -24.5579
            10  P1b P    35.1676  -23.8425
            11  O5a O    33.4751  -22.3770
            12  R   R    32.3468  -20.4369
            13  C1b C    26.4507  -23.8768
            14  O1c O    35.1606  -25.4661
            15  O1c O    36.7637  -23.8425
            16  O1c O    35.1606  -22.2050
            17  C1b C    25.2743  -24.5717
            18  C1b C    24.0978  -23.8768
            19  C1b C    22.9144  -24.5717
            20  C1b C    21.7311  -23.8838
            21  C1b C    20.5615  -24.5787
            22  C1b C    19.3712  -23.8975
            23  C1b C    18.1879  -24.5787
            24  C1b C    17.0045  -23.9113
            25  C1b C    15.8282  -24.5925
            26  C1b C    14.6516  -23.9113
            27  C1b C    13.4615  -24.5992
            28  C1a C    12.2712  -23.9113
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
///
ENTRY       C02961                      Compound
NAME        Cytosine arabinoside;
            Cytarabine;
            Cytosine-1-beta-D-arabinofuranoside
FORMULA     C9H13N3O5
MASS        243.0855
REMARK      Same as: D00168
DBLINKS     CAS: 147-94-4
            PubChem: 5877
            ChEBI: 28680
            PDB-CCD: AR3
            NIKKAJI: J2.958K
ATOM        17
            1   C1y C    23.7300  -16.9400
            2   N4y N    25.0600  -16.5200
            3   O2x O    22.6100  -16.1700
            4   C1y C    23.3100  -18.2700
            5   C8y C    26.2500  -17.2200
            6   C8x C    25.0600  -15.1200
            7   C1y C    21.4900  -16.9400
            8   C1y C    21.9100  -18.2700
            9   O1a O    24.0800  -19.4600
            10  N5x N    27.5100  -16.5200
            11  O5x O    26.2500  -18.6200
            12  C8x C    26.2500  -14.4200
            13  C1b C    20.0900  -16.5200
            14  O1a O    21.0700  -19.4600
            15  C8y C    27.5100  -15.1200
            16  O1a O    19.1100  -17.5000
            17  N1a N    28.7000  -14.4200
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17    7   8 1
            18   12  15 1
///
ENTRY       C02962                      Compound
NAME        D-Allose 6-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R03576 R09030
ENZYME      2.7.1.55        5.3.1.-
DBLINKS     PubChem: 5878
            ChEBI: 17942
            NIKKAJI: J2.740.279H
ATOM        16
            1   P1b P    34.6104  -20.7387
            2   O2b O    35.9951  -20.7387
            3   O1c O    33.2256  -20.7286
            4   O1c O    34.5901  -22.1133
            5   O1c O    34.5901  -19.3540
            6   C1b C    36.5340  -22.0027
            7   C1y C    37.9588  -22.7730
            8   C1y C    37.9041  -24.1427
            9   O2x O    39.1523  -22.0730
            10  C1y C    39.1774  -24.8274
            11  O1a O    36.7958  -24.8526
            12  C1y C    40.3608  -22.7479
            13  C1y C    40.3708  -24.1275
            14  O1a O    39.1875  -26.2770
            15  O1a O    41.5490  -22.0480
            16  O1a O    41.5743  -24.8124
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Down
            14   12  15 1 #Either
            15   13  16 1 #Down
            16   12  13 1
///
ENTRY       C02964                      Compound
NAME        D-Glucosyl-D-mannose
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: G01630
REACTION    R01445
ENZYME      5.1.3.11
DBLINKS     PubChem: 5879
            ChEBI: 4174
            NIKKAJI: J2.218.846A
ATOM        23
            1   C1y C    20.1328  -13.3852
            2   C1y C    20.1328  -11.9753
            3   O2a O    18.9355  -14.0804
            4   C1y C    21.3431  -14.0804
            5   O2x O    21.3431  -11.2800
            6   C1b C    18.9355  -11.2800
            7   C1y C    17.7123  -14.7757
            8   C1y C    22.5664  -13.3852
            9   O1a O    21.3431  -15.4775
            10  C1y C    22.5664  -11.9753
            11  O1a O    17.8603  -12.1814
            12  O2x O    16.4891  -14.0804
            13  C1y C    17.7123  -16.1856
            14  O1a O    23.7830  -14.0804
            15  O1a O    23.7830  -11.2800
            16  C1y C    15.2787  -14.7757
            17  C1y C    16.4891  -16.8808
            18  O1a O    18.9290  -16.8808
            19  C1y C    15.2787  -16.1856
            20  C1b C    14.0815  -14.0804
            21  O1a O    16.4891  -18.2779
            22  O1a O    14.0815  -16.8808
            23  O1a O    13.0063  -14.9818
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       C02965                      Compound
NAME        D-Hexose 6-phosphate
FORMULA     C6H13O9P
MASS        260.0297
COMMENT     generic compound in reaction hierarchy
REACTION    R02848 R02849 R02850
ENZYME      2.7.1.1
DBLINKS     PubChem: 5880
            ChEBI: 4195
            NIKKAJI: J2.740.287I
ATOM        16
            1   P1b P    -1.8035    0.2793
            2   O2b O    -1.0517    0.2793
            3   O1c O    -2.5552    0.2793
            4   O1c O    -1.8035    1.0310
            5   O1c O    -1.8103   -0.4690
            6   C1b C    -0.4759    0.7586
            7   C1y C     0.1655    0.3828
            8   C1y C     0.1655   -0.3655
            9   O2x O     0.8172    0.7586
            10  C1y C     0.8172   -0.7414
            11  O1a O    -0.4759   -0.7414
            12  C1y C     1.4724    0.3828
            13  C1y C     1.4724   -0.3655
            14  O1a O     0.8207   -1.4897
            15  O1a O     2.1207    0.7586
            16  O1a O     2.1207   -0.7414
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   12  13 1
///
ENTRY       C02967                      Compound
NAME        DNA 5-methylcytosine;
            DNA containing 5-methylcytosine;
            5-Methylcytosine (in DNA)
FORMULA     C10H16N3O7P(C5H8O5PR)n(C5H8O5PR)n
REACTION    R00380 R04858
ENZYME      2.1.1.37
DBLINKS     PubChem: 5881
ATOM        45
            1   C1y C    19.3200  -23.2400
            2   C1y C    20.7200  -23.2400
            3   C1x C    21.1400  -21.9100
            4   C1y C    20.0200  -21.0700
            5   O2x O    18.9000  -21.9100
            6   O2b O    21.7000  -24.2200
            7   C1b C    18.1300  -23.9400
            8   R   R    19.3200  -19.8800
            9   O2b O    16.7300  -23.9400
            10  P1b P    15.3300  -23.9400
            11  O1c O    15.3300  -25.3400
            12  O1c O    15.3300  -22.5400
            13  O1c O    13.9300  -23.9400
            14  C1y C    27.7200  -23.5200
            15  C1y C    29.1200  -23.5200
            16  C1x C    29.5400  -22.1900
            17  C1y C    28.4200  -21.3500
            18  O2x O    27.3000  -22.1900
            19  O2b O    29.8900  -24.3600
            20  C1b C    26.5300  -24.2200
            21  O2b O    25.1300  -24.2200
            22  P1b P    23.7300  -24.2200
            23  O1c O    23.7300  -25.6200
            24  O1c O    23.7300  -22.8200
            25  C1y C    36.4000  -23.6600
            26  C1y C    37.8000  -23.6600
            27  C1x C    38.2200  -22.3300
            28  C1y C    37.1000  -21.4900
            29  O2x O    35.9800  -22.3300
            30  O1a O    38.7800  -24.6400
            31  C1b C    35.2100  -24.3600
            32  R   R    36.4000  -20.3000
            33  O2b O    33.8100  -24.3600
            34  P1b P    32.4100  -24.3600
            35  O1c O    32.4100  -25.7600
            36  O1c O    32.4100  -22.9600
            37  N4y N    28.4200  -19.9500
            38  C8x C    29.6324  -19.2500
            39  C8y C    29.6324  -17.8500
            40  C8y C    28.4200  -17.1500
            41  N5x N    27.2076  -17.8500
            42  C8y C    27.2076  -19.2500
            43  O5x O    25.9951  -19.9500
            44  N1a N    28.4200  -15.7500
            45  C1a C    30.8448  -17.1500
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   17  37 1 #Up
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   37  42 1
            46   42  43 2
            47   40  44 1
            48   39  45 1
BRACKET     1    14.9800  -26.6000   14.9800  -19.2500
            1    21.9800  -19.2500   21.9800  -26.6000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12
  REPEAT    1
            2    32.0600  -27.0200   32.0600  -19.6700
            2    39.1300  -19.6700   39.1300  -27.0200
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36
  REPEAT    2
///
ENTRY       C02970                      Compound
NAME        Decaprenol phosphate;
            mono-trans, poly-cis-Decaprenyl phosphate
FORMULA     C50H83O4P
MASS        778.6029
REMARK
REACTION    R06046 R06074
ENZYME      2.4.1.199
DBLINKS     PubChem: 5883
            ChEBI: 16477
            3DMET: B00520
            NIKKAJI: J2.740.298D
ATOM        55
            1   C1b C    36.1200  -21.4900
            2   C1b C    35.0700  -22.1900
            3   C2c C    33.8100  -21.4900
            4   C1a C    33.8100  -20.0900
            5   C1b C    32.6200  -23.5900
            6   C2b C    32.6200  -22.1900
            7   O2b O    30.8700  -24.6400
            8   C1a C    44.8700  -22.1900
            9   C2c C    43.6100  -21.4900
            10  C2b C    42.3500  -22.1900
            11  C1a C    43.6100  -20.0900
            12  C1b C    41.0900  -21.4900
            13  C1b C    39.9000  -22.1900
            14  C2c C    38.6400  -21.4900
            15  C2b C    37.3800  -22.1900
            16  C1a C    38.6400  -20.0900
            17  P1b P    29.4000  -24.6400
            18  O1c O    27.9300  -24.6400
            19  O1c O    29.4000  -23.1700
            20  O1c O    29.4000  -26.1100
            21  C1b C    35.0700  -22.1900
            22  C2c C    33.8100  -21.4900
            23  C1a C    33.8100  -20.0900
            24  C1b C    32.6200  -23.5900
            25  C2b C    32.6200  -22.1900
            26  C1b C    35.0700  -22.1900
            27  C2c C    33.8100  -21.4900
            28  C1a C    33.8100  -20.0900
            29  C1b C    32.6200  -23.5900
            30  C2b C    32.6200  -22.1900
            31  C1b C    35.0700  -22.1900
            32  C2c C    33.8100  -21.4900
            33  C1a C    33.8100  -20.0900
            34  C1b C    32.6200  -23.5900
            35  C2b C    32.6200  -22.1900
            36  C1b C    35.0700  -22.1900
            37  C2c C    33.8100  -21.4900
            38  C1a C    33.8100  -20.0900
            39  C1b C    32.6200  -23.5900
            40  C2b C    32.6200  -22.1900
            41  C1b C    35.0700  -22.1900
            42  C2c C    33.8100  -21.4900
            43  C1a C    33.8100  -20.0900
            44  C1b C    32.6200  -23.5900
            45  C2b C    32.6200  -22.1900
            46  C1b C    35.0700  -22.1900
            47  C2c C    33.8100  -21.4900
            48  C1a C    33.8100  -20.0900
            49  C1b C    32.6200  -23.5900
            50  C2b C    32.6200  -22.1900
            51  C1b C    35.0700  -22.1900
            52  C2c C    33.8100  -21.4900
            53  C1a C    33.8100  -20.0900
            54  C1b C    32.6200  -23.5900
            55  C2b C    32.6200  -22.1900
BOND        54
            1     8   9 1
            2     9  10 2
            3     9  11 1
            4    10  12 1
            5    12  13 1
            6    13  14 1
            7    14  15 2
            8    14  16 1
            9    15   1 1
            10    7  17 1
            11   17  18 1
            12   17  19 1
            13   17  20 2
            14    1   2 1
            15    3   4 1
            16    3   2 1
            17    5   6 1
            18    6   3 2
            19    5  21 1
            20   22  23 1
            21   22  21 1
            22   24  25 1
            23   25  22 2
            24   24  26 1
            25   27  28 1
            26   27  26 1
            27   29  30 1
            28   30  27 2
            29   29  31 1
            30   32  33 1
            31   32  31 1
            32   34  35 1
            33   35  32 2
            34   34  36 1
            35   37  38 1
            36   37  36 1
            37   39  40 1
            38   40  37 2
            39   39  41 1
            40   42  43 1
            41   42  41 1
            42   44  45 1
            43   45  42 2
            44   44  46 1
            45   47  48 1
            46   47  46 1
            47   49  50 1
            48   50  47 2
            49   49  51 1
            50   52  53 1
            51   52  51 1
            52   54  55 1
            53   55  52 2
            54   54   7 1
BRACKET     1    32.3400  -24.7100   32.3400  -19.4600
            1    35.2800  -19.4600   35.2800  -24.7100
            1  8
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1   21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36
            1   37  38  39  40  41  42  43  44  45  46  47  48  49  50  51  52
            1   53  54  55
///
ENTRY       C02972                      Compound
NAME        Dihydrolipoylprotein;
            [H Protein]-dihydrolipoyllysine
FORMULA     C8H16NOS2R
COMMENT     The lipoyl-bearing H protein.
REACTION    R03815 R04125
PATHWAY     ko00260  Glycine, serine and threonine metabolism
ENZYME      1.8.1.4         2.1.2.10
DBLINKS     PubChem: 5884
            ChEBI: 16194
ATOM        13
            1   C1c C    25.5475  -20.2881
            2   C1b C    26.7496  -20.9884
            3   C1b C    24.3452  -20.9884
            4   S1a S    25.5475  -18.9049
            5   C1b C    27.9519  -20.2881
            6   C1b C    23.1431  -20.2881
            7   C1b C    29.1598  -20.9884
            8   S1a S    23.1431  -18.9049
            9   C1b C    30.3561  -20.2881
            10  C5a C    31.5584  -20.9884
            11  O5a O    31.5584  -22.3714
            12  N1b N    32.9124  -20.3173
            13  R   R    34.3124  -20.3173
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 2
            11   10  12 1
            12   12  13 1
///
ENTRY       C02975                      Compound
NAME        Ethyl 3-oxohexanoate;
            Ethyl butyrylacetate
FORMULA     C8H14O3
MASS        158.0943
REACTION    R04105 R04106
ENZYME      1.1.1.279       1.1.1.280
DBLINKS     CAS: 3249-68-1
            PubChem: 5886
            ChEBI: 18119
            3DMET: B00521
            NIKKAJI: J100.919B
ATOM        11
            1   C5a C    17.2003  -15.1256
            2   C1b C    18.4100  -15.8271
            3   C1b C    15.9842  -15.8271
            4   O5a O    17.2003  -13.7229
            5   C7a C    19.6197  -15.1256
            6   C1b C    14.7745  -15.1256
            7   O7a O    20.8295  -15.8271
            8   O6a O    19.6197  -13.7229
            9   C1a C    13.5647  -15.8271
            10  C1b C    22.0455  -15.1322
            11  C1a C    23.2553  -15.8334
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     7  10 1
            10   10  11 1
///
ENTRY       C02976                      Compound
NAME        Fructose 1-phosphate
FORMULA     C6H13O9P
MASS        260.0297
DBLINKS     PubChem: 5887
            NIKKAJI: J219.923H
ATOM        16
            1   C1z C    -0.1517    0.1448
            2   C1y C    -0.3759   -0.5552
            3   O2x O    -0.7759    0.5897
            4   C1b C     0.3759    0.6759
            5   O1a O     0.5345   -0.1069
            6   C1y C    -1.1345   -0.5552
            7   O1a O     0.0655   -1.1690
            8   C1y C    -1.3793    0.1552
            9   O2b O     1.0621    0.3655
            10  O1a O    -1.5690   -1.1724
            11  C1b C    -2.0897    0.3828
            12  P1b P     1.8103    0.3655
            13  O1a O    -2.5448   -0.2207
            14  O1c O     2.5586    0.3655
            15  O1c O     1.8103    1.1138
            16  O1c O     1.8069   -0.3862
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1 #Either
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    6   8 1
///
ENTRY       C02977                      Compound
NAME        GDP-6-deoxy-D-talose
FORMULA     C16H25N5O15P2
MASS        589.0822
REACTION    R03396 R03398
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.1.1.135
DBLINKS     PubChem: 5888
            ChEBI: 16097
            3DMET: B04871
            NIKKAJI: J1.849.863D
ATOM        38
            1   N4y N    34.4978  -19.9057
            2   C8y C    33.1936  -19.4857
            3   C1y C    33.9710  -22.3635
            4   C8x C    35.3002  -18.8022
            5   C8y C    33.1936  -18.1061
            6   N5x N    31.9960  -20.1815
            7   O2x O    32.8424  -21.5483
            8   C1y C    33.5572  -23.6426
            9   N5x N    34.5040  -17.6861
            10  C8y C    31.9960  -17.4290
            11  C8y C    30.8111  -19.4857
            12  C1y C    31.7453  -22.3447
            13  C1y C    32.1840  -23.6426
            14  O1a O    34.3660  -24.7398
            15  N4x N    30.8111  -18.1061
            16  O5x O    31.9897  -16.0622
            17  N1a N    29.6259  -20.1628
            18  C1b C    30.4474  -21.9309
            19  O1a O    31.4067  -24.7523
            20  O2b O    29.2622  -22.6017
            21  P1b P    27.8954  -22.6017
            22  O2c O    26.5348  -22.6017
            23  O1c O    27.9269  -24.0125
            24  O1c O    27.9018  -21.2349
            25  P1b P    25.1680  -22.6017
            26  O2b O    23.8074  -22.6080
            27  O1c O    25.1995  -24.0688
            28  O1c O    25.1744  -21.2349
            29  C1y C    22.6288  -23.2915
            30  C1y C    22.6288  -24.6709
            31  O2x O    21.4311  -22.6080
            32  C1y C    21.4311  -25.3667
            33  O1a O    23.8138  -25.3480
            34  C1y C    20.2525  -23.2915
            35  C1y C    20.2525  -24.6709
            36  O1a O    21.4311  -26.7273
            37  C1a C    19.0737  -22.6080
            38  O1a O    19.0673  -25.3480
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Up
            36   34  37 1 #Up
            37   35  38 1 #Up
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   34  35 1
///
ENTRY       C02979                      Compound
NAME        Glycerol 2-phosphate
FORMULA     C3H9O6P
MASS        172.0137
REACTION    R01043
ENZYME      3.1.3.19
DBLINKS     PubChem: 5889
            ChEBI: 17270
            KNApSAcK: C00007407
            PDB-CCD: G2H
            3DMET: B00522
            NIKKAJI: J135.242C
ATOM        10
            1   O2b O    18.5942  -15.4749
            2   C1c C    19.8045  -14.7731
            3   P1b P    17.1909  -15.4684
            4   C1b C    19.8045  -13.3699
            5   C1b C    21.0211  -15.4749
            6   O1c O    15.8640  -15.4684
            7   O1c O    17.1973  -14.0651
            8   O1c O    17.2544  -16.8653
            9   O1a O    18.5942  -12.6746
            10  O1a O    21.0211  -16.8718
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
///
ENTRY       C02980                      Compound
NAME        Hydroxyanthraquinone;
            1-Hydroxyanthraquinone
FORMULA     C14H8O3
MASS        224.0473
REACTION    R04108
ENZYME      2.4.1.181
DBLINKS     CAS: 129-43-1
            PubChem: 5890
            ChEBI: 28877
            3DMET: B00523
            NIKKAJI: J53.422F
ATOM        17
            1   C8y C    19.6098  -14.0906
            2   C8y C    19.6160  -15.4993
            3   C5x C    18.3914  -13.3927
            4   C8y C    20.8217  -13.3673
            5   C5x C    18.3976  -16.1973
            6   C8x C    20.8534  -16.2037
            7   C8y C    17.1794  -14.1033
            8   O5x O    18.3849  -12.0794
            9   C8x C    22.0591  -14.0652
            10  O1a O    20.7642  -12.0794
            11  C8y C    17.1794  -15.4993
            12  O5x O    18.3976  -17.5743
            13  C8x C    22.0780  -15.4930
            14  C8x C    15.9675  -13.4116
            15  C8x C    15.9675  -16.2037
            16  C8x C    14.7745  -14.1033
            17  C8x C    14.7745  -15.4993
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   14  16 2
            16   15  17 2
            17    7  11 2
            18    9  13 2
            19   16  17 1
///
ENTRY       C02982                      Compound
NAME        L-2-Hydroxyphytanate
FORMULA     C20H40O3
MASS        328.2977
REACTION    R07151
ENZYME      1.1.3.27
DBLINKS     PubChem: 5891
            ChEBI: 18164
            NIKKAJI: J2.740.307G
ATOM        23
            1   C1b C    25.5845  -21.7481
            2   C1b C    24.3813  -21.0494
            3   C1c C    23.1782  -21.7481
            4   C1a C    21.9681  -21.0494
            5   C1a C    23.1782  -23.1384
            6   C1b C    30.3970  -21.7481
            7   C1b C    29.1939  -21.0494
            8   C1c C    27.9907  -21.7481
            9   C1b C    26.7876  -21.0494
            10  C1a C    27.9907  -23.1384
            11  C1b C    35.2167  -21.7481
            12  C1b C    34.0135  -21.0494
            13  C1c C    32.8104  -21.7481
            14  C1b C    31.6003  -21.0494
            15  C1a C    32.8104  -23.1384
            16  C1b C    36.6068  -21.0531
            17  C1c C    37.8101  -21.7481
            18  C1c C    39.0192  -21.0531
            19  C1a C    37.8101  -23.1499
            20  C6a C    40.2213  -21.7481
            21  O1a O    39.0192  -19.6570
            22  O6a O    41.4302  -21.0531
            23  O6a O    40.2154  -23.1499
BOND        22
            1    12  13 1
            2     3   4 1
            3    13  14 1
            4     7   8 1
            5    13  15 1
            6    14   6 1
            7     8   9 1
            8     3   5 1
            9     8  10 1
            10    9   1 1
            11    2   3 1
            12    1   2 1
            13   11  12 1
            14   16  17 1
            15   17  18 1
            16   17  19 1
            17   18  20 1
            18   18  21 1 #Down
            19   20  22 1
            20   20  23 2
            21   11  16 1
            22    6   7 1
///
ENTRY       C02983                      Compound
NAME        Abrine;
            L-Abrine
FORMULA     C12H14N2O2
MASS        218.1055
REACTION    R00683
DBLINKS     CAS: 526-31-8
            PubChem: 5892
            ChEBI: 15334
            KNApSAcK: C00001331
            NIKKAJI: J6.659A
ATOM        16
            1   C8y C    -0.8276    0.1724
            2   C8y C    -0.0966    0.0069
            3   C8y C    -1.2000   -0.4828
            4   C8x C    -1.1862    0.8345
            5   C1b C     0.4655    0.4862
            6   C8x C     0.0414   -0.6759
            7   N4x N    -0.7345   -1.0276
            8   C8x C    -1.9655   -0.4897
            9   C8x C    -1.9448    0.8448
            10  C1c C     1.1138    0.1207
            11  C8x C    -2.3345    0.1862
            12  C6a C     1.7552    0.4862
            13  N1b N     1.1138   -0.6310
            14  O6a O     2.4035    0.1103
            15  O6a O     1.7552    1.2172
            16  C1a C     1.6414   -1.1586
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1 #Up
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16    6   7 1
            17    9  11 1
///
ENTRY       C02984                      Compound
NAME        L-Aspartyl-tRNA(Asp)
FORMULA     C14H22NO13PR2(C5H8O6PR)n
REACTION    R05577
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.12        6.1.1.23
DBLINKS     PubChem: 5893
            ChEBI: 29158
ATOM        44
            1   C1y C     0.2207    0.4379
            2   C1y C    -0.0379    1.2172
            3   C1y C     1.0517    0.4379
            4   O2b O    -0.2828   -0.2621
            5   O2x O     0.6207    1.6897
            6   C1b C    -0.8552    1.4793
            7   C1y C     1.2862    1.2034
            8   O1a O     1.5414   -0.2241
            9   P1b P    -0.2862   -1.1172
            10  O2b O    -1.0310    2.6483
            11  R   R     2.0724    1.4517
            12  O2b O     0.5759   -1.1172
            13  O1c O    -0.2897   -1.9759
            14  O1c O    -1.1448   -1.1138
            15  P1b P    -1.8379    2.6448
            16  C1b C     0.7448   -2.2862
            17  O2b O    -1.8310    3.4483
            18  O1c O    -1.8414    1.8379
            19  O1c O    -2.6414    2.6483
            20  C1y C     1.5655   -2.5517
            21  C1y C    -1.3552    4.1069
            22  C1y C     1.8172   -3.3310
            23  O2x O     2.2241   -2.0793
            24  C1y C    -1.6103    4.8724
            25  C1y C    -0.5241    4.1069
            26  C1y C     2.6517   -3.3310
            27  O7a O     1.3103   -4.0241
            28  C1y C     2.8862   -2.5621
            29  O2x O    -0.9552    5.3483
            30  C1b C    -2.3759    5.1172
            31  C1y C    -0.2862    4.8621
            32  O1a O    -0.0379    3.4414
            33  O1a O     3.1414   -3.9931
            34  C7a C     0.6207   -3.5793
            35  R   R     3.7034   -2.2931
            36  O1a O    -2.9759    4.5724
            37  R   R     0.5000    5.1034
            38  C1c C    -0.1103   -3.9586
            39  O6a O     0.6586   -2.7552
            40  C1b C    -0.8034   -3.5138
            41  N1a N    -0.1483   -4.7793
            42  C6a C    -1.5345   -3.8897
            43  O6a O    -2.2310   -3.4448
            44  O6a O    -1.5759   -4.7138
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42   42  43 1
            43   42  44 2
            44    5   7 1
            45   26  28 1
            46   29  31 1
BRACKET     1    -1.3793    1.9379   -0.5172    1.9379
            1     1.0621   -1.8103    0.2000   -1.8103
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C02985                      Compound
NAME        L-Fucose 1-phosphate;
            6-Deoxy-L-galactose 1-phosphate;
            beta-L-Fucose 1-phosphate
FORMULA     C6H13O8P
MASS        244.0348
REACTION    R01951 R03161 R08860
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.1.52        2.7.1.69        2.7.7.30
DBLINKS     PubChem: 5894
            ChEBI: 28319
            3DMET: B04872
            NIKKAJI: J840.342B
ATOM        15
            1   P1b P    24.5481  -14.7343
            2   O2b O    23.1555  -14.7407
            3   O1c O    25.9405  -14.7343
            4   O1c O    24.5481  -13.3418
            5   O1c O    24.5481  -16.1333
            6   C1y C    21.9491  -15.4402
            7   C1y C    21.9491  -16.8520
            8   O2x O    20.7234  -14.7472
            9   C1y C    20.7234  -17.5644
            10  O1a O    23.1555  -17.5515
            11  C1y C    19.5169  -15.4402
            12  C1y C    19.5169  -16.8520
            13  O1a O    20.7171  -18.9633
            14  C1a C    18.3041  -14.7472
            15  O1a O    18.3041  -17.5450
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Down
            13   11  14 1 #Down
            14   12  15 1 #Down
            15   11  12 1
///
ENTRY       C02986                      Compound
NAME        L-Glutaminyl-peptide
FORMULA     C7H12N3O4R(C2H2NOR)n
REACTION    R04058
ENZYME      2.3.2.5
DBLINKS     PubChem: 5895
ATOM        20
            1   C5a C    27.7900  -21.0000
            2   C1c C    26.5300  -21.7000
            3   N1b N    28.9800  -21.7000
            4   O5a O    27.7900  -19.6000
            5   C1b C    25.3400  -21.0000
            6   N1a N    26.5300  -23.1000
            7   C1c C    30.1700  -21.0000
            8   C1b C    24.1500  -21.7000
            9   C5a C    31.4300  -21.7000
            10  R   R    30.1700  -19.6000
            11  C5a C    22.9600  -21.0000
            12  N1b N    32.6200  -21.0000
            13  O5a O    31.4300  -23.1000
            14  N1a N    21.7000  -21.7000
            15  O5a O    22.9600  -19.6000
            16  C1c C    33.8100  -21.7000
            17  R   R    33.8100  -23.1000
            18  C6a C    35.0700  -21.0000
            19  O6a O    35.0700  -19.6000
            20  O6a O    36.2600  -21.7000
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   16  17 1 #Down
            17   16  18 1
            18   18  19 2
            19   18  20 1
BRACKET     1    31.2900  -24.0100   31.2900  -19.5300
            1    33.9500  -19.5300   33.9500  -24.0100
            1  n
  ORIGINAL  1    9  12  13  16  17
  REPEAT    1
///
ENTRY       C02987                      Compound
NAME        L-Glutamyl-tRNA(Glu)
FORMULA     C20H28N6O13PR(C5H8O6PR)n
REACTION    R00169 R04109 R05578
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.70        6.1.1.17        6.1.1.24
DBLINKS     PubChem: 5896
            ChEBI: 29157
ATOM        54
            1   C1c C    18.6768  -19.1862
            2   C1b C    19.3768  -18.7517
            3   C7a C    17.9492  -18.7965
            4   N1a N    18.7009  -20.0103
            5   C1b C    20.1044  -19.1379
            6   O6a O    17.2664  -19.2655
            7   O7a O    17.9595  -17.9724
            8   C6a C    20.8044  -18.7034
            9   O6a O    21.5319  -19.0931
            10  O6a O    20.7768  -17.8793
            11  N4y N    18.4789  -15.9884
            12  C8y C    19.1092  -16.4222
            13  C8x C    18.7651  -15.1650
            14  C8y C    19.8402  -15.8884
            15  N5x N    19.1885  -17.2594
            16  N5x N    19.6196  -15.1685
            17  C8y C    20.5810  -16.2118
            18  C8x C    19.9706  -17.6077
            19  N5x N    20.6775  -17.0905
            20  N1a N    21.2319  -15.7222
            21  C1y C    13.9861  -13.6996
            22  C1y C    13.7344  -12.9451
            23  C1y C    14.7922  -13.6996
            24  O2b O    13.4171  -14.7333
            25  O2x O    14.3758  -12.4762
            26  C1b C    13.3482  -12.1389
            27  C1y C    15.0225  -12.9555
            28  O1a O    15.2681  -14.3409
            29  P1b P    13.4171  -15.5326
            30  O2b O    12.5557  -12.1389
            31  R   R    15.7839  -12.7182
            32  O2b O    15.0053  -15.5395
            33  O1c O    13.4171  -16.3216
            34  O1c O    12.6281  -15.5326
            35  P1b P    11.2365  -12.1389
            36  C1b C    15.8977  -15.5395
            37  O2b O    11.2365  -11.3466
            38  O1c O    11.2365  -12.9348
            39  O1c O    10.4441  -12.1389
            40  C1y C    16.4426  -16.3353
            41  C1y C    11.2365  -10.5542
            42  C1y C    16.6866  -17.0898
            43  O2x O    17.0797  -15.8698
            44  C1y C    10.9883   -9.7962
            45  C1y C    12.0461  -10.5542
            46  C1y C    17.4997  -17.0898
            47  O1a O    16.2467  -17.7810
            48  C1y C    17.7315  -16.3457
            49  O2x O    11.6254   -9.3401
            50  C1b C    10.6130   -9.0401
            51  C1y C    12.2806   -9.8066
            52  O1a O    12.5178  -11.1914
            53  O1a O     9.8241   -9.0401
            54  R   R    13.0419   -9.5686
BOND        58
            1    12  15 1
            2    13  16 2
            3    14  17 1
            4    15  18 2
            5    17  19 2
            6    17  20 1
            7    14  16 1
            8    18  19 1
            9     1   2 1
            10    1   3 1
            11    1   4 1 #Down
            12    2   5 1
            13    3   6 2
            14    3   7 1
            15    5   8 1
            16    8   9 1
            17    8  10 2
            18   11  12 1
            19   11  13 1
            20   12  14 2
            21   21  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   23  28 1 #Down
            28   24  29 1
            29   26  30 1
            30   27  31 1 #Up
            31   29  32 1
            32   29  33 1
            33   29  34 2
            34   30  35 1
            35   32  36 1
            36   35  37 1
            37   35  38 1
            38   35  39 2
            39   40  36 1 #Up
            40   41  37 1 #Down
            41   40  42 1
            42   40  43 1
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   44  49 1
            49   44  50 1 #Up
            50   45  51 1
            51   45  52 1 #Down
            52   46   7 1 #Down
            53   48  11 1 #Up
            54   50  53 1
            55   51  54 1 #Up
            56   25  27 1
            57   46  48 1
            58   49  51 1
BRACKET     1    11.8900  -12.5700   11.8900  -11.7000
            1    14.1700  -15.0600   14.1700  -15.9400
            1  n
  ORIGINAL  1   21  22  23  24  25  26  27  28  29  30  31  33  34
  REPEAT    1
///
ENTRY       C02988                      Compound
NAME        L-Histidyl-tRNA(His)
FORMULA     C16H24N3O11PR2(C5H8O6PR)n
REACTION    R03655
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.21
DBLINKS     PubChem: 5897
            ChEBI: 29155
ATOM        46
            1   C1y C    15.5156  -13.5779
            2   C1y C    15.2616  -12.8005
            3   C1y C    16.3503  -13.5779
            4   O2b O    15.0138  -14.2779
            5   O2x O    15.9189  -12.3228
            6   C1b C    14.4415  -12.5355
            7   C1y C    16.5871  -12.8143
            8   O1a O    16.8376  -14.2385
            9   P1b P    15.0103  -15.1332
            10  O2b O    14.2648  -11.3654
            11  R   R    17.3712  -12.5638
            12  O2b O    15.8691  -15.1332
            13  O1c O    15.0069  -15.9954
            14  O1c O    14.1516  -15.1332
            15  P1b P    13.4626  -11.3689
            16  C1b C    16.0424  -16.2991
            17  O2b O    13.4695  -10.5667
            18  O1c O    13.4592  -12.1745
            19  O1c O    12.6564  -11.3654
            20  C1y C    16.8625  -16.5719
            21  C1y C    13.9431   -9.9129
            22  C1y C    17.1172  -17.3491
            23  O2x O    17.5197  -16.0941
            24  C1y C    13.6884   -9.1540
            25  C1y C    14.7736   -9.9129
            26  C1y C    17.9512  -17.3491
            27  O7a O    16.6078  -18.0380
            28  C1y C    18.1845  -16.5788
            29  O2x O    14.3428   -8.6685
            30  C1b C    12.9180   -8.9018
            31  C1y C    15.0103   -9.1555
            32  O1a O    15.2616  -10.5736
            33  O1a O    18.4427  -18.0098
            34  C7a C    15.7918  -17.9497
            35  R   R    19.0046  -16.3102
            36  O1a O    12.3208   -9.4538
            37  R   R    15.7987   -8.9207
            38  C1c C    15.3038  -18.6145
            39  O6a O    15.4556  -17.1973
            40  C1b C    14.4836  -18.5262
            41  N1a N    15.6358  -19.3711
            42  C8y C    13.9997  -19.1902
            43  C8x C    14.2469  -19.9786
            44  N5x N    13.1693  -19.1867
            45  N4x N    13.5793  -20.4633
            46  C8x C    12.9111  -19.9751
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42   42  43 2
            43   42  44 1
            44   43  45 1
            45   44  46 2
            46    5   7 1
            47   26  28 1
            48   29  31 1
            49   45  46 1
BRACKET     1    13.9200  -12.0700   14.7800  -12.0700
            1    16.3500  -15.8200   15.4800  -15.8200
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C02989                      Compound
NAME        L-Methionine S-oxide
FORMULA     C5H11NO3S
MASS        165.046
REACTION    R02025
PATHWAY     ko00270  Cysteine and methionine metabolism
ENZYME      1.8.4.13        1.8.4.14
DBLINKS     CAS: 3226-65-1
            PubChem: 5898
            ChEBI: 17016
            3DMET: B04873
            NIKKAJI: J231.856C
ATOM        10
            1   C1c C    22.3365  -20.3311
            2   C6a C    21.1915  -19.5833
            3   C1b C    23.5632  -19.6475
            4   N1a N    22.3773  -21.7388
            5   O6a O    19.9648  -20.2667
            6   O6a O    21.2089  -18.1754
            7   C1b C    24.7725  -20.3660
            8   S4a S    25.9993  -19.6826
            9   C1a C    27.1969  -20.4010
            10  O3c O    25.9522  -18.2710
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C02990                      Compound
NAME        L-Palmitoylcarnitine
FORMULA     C23H45NO4
MASS        399.3349
REMARK
REACTION    R01923
PATHWAY     ko00071  Fatty acid metabolism
ENZYME      2.3.1.21
DBLINKS     CAS: 2364-67-2
            PubChem: 5899
            ChEBI: 17490
            LIPIDMAPS: LMFA07070004
            3DMET: B00524
            NIKKAJI: J410.749G
ATOM        28
            1   C1c C    33.9199   -8.2220
            2   O7a O    32.7219   -8.9099
            3   C1b C    35.1124   -8.9041
            4   C1b C    33.9143   -6.8405
            5   C7a C    31.5298   -8.2220
            6   N1d N    35.1180  -10.2855 #+
            7   C6a C    35.1124   -6.1470
            8   C1b C    30.3376   -8.9099
            9   O6a O    31.5298   -6.8463
            10  C1a C    36.4480  -10.9045
            11  C1a C    33.9199  -10.9790
            12  C1a C    35.4046  -11.8218
            13  O6a O    35.1066   -4.7713
            14  O7a O    36.3046   -6.8405 #-
            15  C1b C    29.0976   -8.1900
            16  C1b C    27.8851   -8.8900
            17  C1b C    26.6727   -8.1900
            18  C1b C    25.4603   -8.8900
            19  C1b C    24.2478   -8.1900
            20  C1b C    23.0354   -8.8900
            21  C1b C    21.8230   -8.1900
            22  C1b C    20.6105   -8.8900
            23  C1b C    19.3981   -8.1900
            24  C1b C    18.1856   -8.8900
            25  C1b C    16.9732   -8.1900
            26  C1b C    15.7608   -8.8900
            27  C1b C    14.5483   -8.1900
            28  C1a C    13.3447   -8.8850
BOND        27
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    8  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
///
ENTRY       C02991                      Compound
NAME        L-Rhamnono-1,4-lactone;
            L-Rhamno-1,4-lactone
FORMULA     C6H10O5
MASS        162.0528
REACTION    R03772 R03942
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      1.1.1.173       3.1.1.65
DBLINKS     PubChem: 5900
            ChEBI: 17937
            3DMET: B01616
            NIKKAJI: J1.153.839H
ATOM        11
            1   C1y C    21.5603  -15.8919
            2   C1y C    21.9849  -17.2299
            3   O7x O    22.6797  -15.0748
            4   C1c C    20.2287  -15.4544
            5   C1y C    23.3873  -17.2299
            6   O1a O    21.1551  -18.3558
            7   C7x C    23.8248  -15.8919
            8   O1a O    19.9457  -14.0842
            9   C1a C    19.1866  -16.3872
            10  O1a O    24.2108  -18.3621
            11  O6a O    25.1499  -15.4544
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    5   7 1
///
ENTRY       C02992                      Compound
NAME        L-Threonyl-tRNA(Thr)
FORMULA     C14H24NO12PR2(C5H8O6PR)n
REACTION    R03663
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.3
DBLINKS     PubChem: 5901
            ChEBI: 29163
ATOM        43
            1   C1y C     0.1517    0.4138
            2   C1y C    -0.0897    1.1483
            3   C1y C     0.9379    0.4138
            4   O2b O    -0.3241   -0.2517
            5   O2x O     0.5310    1.5966
            6   C1b C    -0.8621    1.4000
            7   C1y C     1.1621    1.1345
            8   O1a O     1.4034   -0.2138
            9   P1b P    -0.3276   -1.0586
            10  O2b O    -1.0345    2.5000
            11  R   R     1.9069    1.3690
            12  O2b O     0.4897   -1.0586
            13  O1c O    -0.3310   -1.8724
            14  O1c O    -1.1414   -1.0552
            15  P1b P    -1.7966    2.5000
            16  C1b C     0.6483   -2.1690
            17  O2b O    -1.7862    3.2621
            18  O1c O    -1.8000    1.7379
            19  O1c O    -2.5552    2.5000
            20  C1y C     1.4241   -2.4172
            21  C1y C    -1.3414    3.8828
            22  C1y C     1.6621   -3.1586
            23  O2x O     2.0517   -1.9690
            24  C1y C    -1.5759    4.6069
            25  C1y C    -0.5552    3.8828
            26  C1y C     2.4517   -3.1586
            27  O7a O     1.1862   -3.8103
            28  C1y C     2.6793   -2.4276
            29  O2x O    -0.9621    5.0552
            30  C1b C    -2.3069    4.8310
            31  C1y C    -0.3276    4.5931
            32  O1a O    -0.0897    3.2552
            33  O1a O     2.9172   -3.7828
            34  C7a C     0.4103   -3.7310
            35  R   R     3.4517   -2.1759
            36  O1a O    -2.8759    4.3172
            37  R   R     0.4207    4.8207
            38  C1c C    -0.0517   -4.3586
            39  O6a O     0.0931   -3.0172
            40  C1c C    -0.8276   -4.2724
            41  N1a N     0.2655   -5.0724
            42  C1a C    -1.2828   -4.9000
            43  O1a O    -1.1414   -3.5586
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42   40  43 1 #Down
            43    5   7 1
            44   26  28 1
            45   29  31 1
BRACKET     1    -1.3621    1.8414   -0.5414    1.8414
            1     0.9414   -1.7103    0.1207   -1.7103
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C02993                      Compound
NAME        Kyotorphin;
            L-Tyrosyl-L-arginine
FORMULA     C15H23N5O4
MASS        337.175
REACTION    R00735
ENZYME      6.3.2.24
DBLINKS     CAS: 70904-56-2
            PubChem: 5902
            ChEBI: 17537
            NIKKAJI: J19.925G
ATOM        24
            1   C8y C    15.8791  -17.3770
            2   C1b C    17.0444  -16.7040
            3   C8x C    15.8791  -18.7357
            4   C8x C    14.7011  -16.7040
            5   C1c C    18.0850  -17.5890
            6   C8x C    14.7011  -19.4212
            7   C8x C    13.5358  -17.3770
            8   C5a C    19.3625  -17.0703
            9   N1a N    18.0913  -18.9974
            10  C8y C    13.5358  -18.7294
            11  N1b N    20.9493  -18.0080
            12  O5a O    19.3938  -15.8317
            13  O1a O    12.3581  -19.4212
            14  C1c C    22.2230  -17.1652
            15  C1b C    22.2044  -15.6446
            16  C6a C    23.2949  -17.9754
            17  C1b C    21.1573  -14.9902
            18  O6a O    23.3213  -19.3276
            19  O6a O    24.4166  -17.2401
            20  C1b C    21.5561  -13.7066
            21  N1b N    20.3659  -12.4415
            22  C2c C    20.9954  -11.2325
            23  N1a N    20.3099  -10.1170
            24  N2a N    22.4847  -11.2311
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   14  11 1 #Up
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    7  10 2
///
ENTRY       C02994                      Compound
NAME        L-Xylono-1,4-lactone
FORMULA     C5H8O5
MASS        148.0372
REACTION    R03586
ENZYME      1.1.1.113
DBLINKS     PubChem: 5903
            ChEBI: 18118
            NIKKAJI: J2.364.740K
ATOM        10
            1   C1y C    17.4150  -14.4985
            2   C1y C    17.8393  -15.8359
            3   O7x O    18.5400  -13.6821
            4   C1b C    16.0905  -14.0613
            5   C1y C    19.2471  -15.8359
            6   O1a O    17.0164  -16.9674
            7   C7x C    19.6780  -14.4985
            8   O1a O    15.8013  -12.6919
            9   O1a O    20.0701  -16.9674
            10  O6a O    21.0088  -14.0613
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Up
            9     7  10 2
            10    5   7 1
///
ENTRY       C02995                      Compound
NAME        Maltose 6'-phosphate
FORMULA     C12H23O14P
MASS        422.0825
REMARK      Same as: G10519
REACTION    R00838 R04111
PATHWAY     ko00500  Starch and sucrose metabolism
ENZYME      2.7.1.69        3.2.1.122
DBLINKS     PubChem: 5904
            ChEBI: 15703
            3DMET: B01617
            NIKKAJI: J2.740.326C
ATOM        27
            1   C1y C    21.6208  -13.3865
            2   C1y C    21.6208  -11.9937
            3   O2a O    20.3435  -14.1505
            4   C1y C    22.8341  -14.0926
            5   O2x O    22.8341  -11.2941
            6   C1b C    20.4271  -11.2941
            7   C1y C    19.1241  -14.8500
            8   C1y C    24.0535  -13.3865
            9   O1a O    22.8341  -15.4855
            10  C1y C    24.0535  -11.9937
            11  O1a O    19.2138  -11.9873
            12  O2x O    17.9045  -14.1505
            13  C1y C    19.1241  -16.2429
            14  O1a O    25.2602  -14.0926
            15  O1a O    25.2602  -11.2941
            16  C1y C    16.6978  -14.8500
            17  C1y C    17.9045  -16.9426
            18  O1a O    20.3372  -16.9361
            19  C1y C    16.6978  -16.2429
            20  C1b C    15.5039  -14.1505
            21  O1a O    17.9045  -18.3353
            22  O1a O    15.5039  -16.9426
            23  O2b O    14.4321  -15.0490
            24  P1b P    13.0264  -15.0490
            25  O1c O    11.6335  -15.0490
            26  O1c O    13.0327  -13.6498
            27  O1c O    13.0198  -16.4419
BOND        28
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27    8  10 1
            28   17  19 1
///
ENTRY       C02996                      Compound
NAME        Meclofenamate sodium;
            Meclofenamic acid sodium salt
FORMULA     C14H10Cl2NO2. Na
MASS        316.9986
REMARK      Same as: D08162
ENZYME      1.14.99.1 (I)
DBLINKS     CAS: 6385-02-0
            PubChem: 5905
            NIKKAJI: J8.403D
ATOM        20
            1   C8y C    25.4540  -19.3608
            2   N1b N    24.2422  -18.6640
            3   C8y C    26.6659  -18.6640
            4   C8y C    25.4481  -20.7600
            5   C8y C    23.0303  -19.3608
            6   C8y C    27.8778  -19.3608
            7   X   Cl   26.6600  -17.2589
            8   C8x C    26.6600  -21.4625
            9   X   Cl   24.2362  -21.4566
            10  C8y C    21.8184  -18.6582
            11  C8x C    23.0303  -20.7600
            12  C8x C    27.8778  -20.7657
            13  C1a C    29.0897  -18.6640
            14  C8x C    20.6065  -19.3608
            15  C6a C    21.8243  -17.2589
            16  C8x C    21.8184  -21.4625
            17  C8x C    20.6065  -20.7600
            18  O6a O    20.6124  -16.5564
            19  O7a O    23.0362  -16.5623 #-
            20  Z   Na   30.8050  -20.6370 #+
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 2
            16   14  17 2
            17   15  18 2
            18   15  19 1
            19    8  12 2
            20   16  17 1
///
ENTRY       C02997                      Compound
NAME        N-Acetyl-L-histidine
FORMULA     C8H11N3O3
MASS        197.08
REACTION    R01160
ENZYME      2.3.1.33
DBLINKS     CAS: 2497-02-1
            PubChem: 5906
            ChEBI: 16437
            3DMET: B00525
            NIKKAJI: J125.811G
ATOM        14
            1   C8x C    20.2170  -16.5152
            2   N5x N    20.6417  -17.8493
            3   C8y C    22.0417  -17.8575
            4   C8x C    22.4822  -16.5287
            5   N4x N    21.3545  -15.6991
            6   C1b C    23.2624  -18.5500
            7   C1c C    24.4749  -17.8500
            8   C6a C    25.6873  -18.5500
            9   O6a O    26.8997  -17.8500
            10  O6a O    25.6873  -19.9500
            11  N1b N    24.4749  -16.4502
            12  C5a C    25.7061  -15.7392
            13  C1a C    26.9111  -16.4348
            14  O5a O    25.7058  -14.3501
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11    7  11 1 #Down
            12   11  12 1
            13   12  13 1
            14   12  14 2
///
ENTRY       C02998                      Compound
NAME        N-Acetylarylalkylamine;
            N-Acetylaralkylamine
FORMULA     C2H4NOR
COMMENT     R=arylalkyl group
REACTION    R04727
ENZYME      3.5.1.76
DBLINKS     PubChem: 5907
ATOM        5
            1   R   R    12.0583   -6.3958
            2   N1b N    12.7770   -5.9792
            3   C5a C    13.4914   -6.3958
            4   O5a O    13.4914   -7.2250
            5   C1a C    14.2101   -5.9792
BOND        4
            1     2   3 1
            2     1   2 1
            3     3   4 2
            4     3   5 1
///
ENTRY       C02999                      Compound
NAME        N-Acetylmuramoyl-Ala;
            N-Acetyl-D-muramoyl-L-alanine
FORMULA     C14H24N2O9
MASS        364.1482
REACTION    R04112
ENZYME      3.5.1.28
DBLINKS     PubChem: 5908
            ChEBI: 28920
            3DMET: B01618
            NIKKAJI: J2.740.336K
ATOM        25
            1   C1y C     0.6241    0.5966
            2   C1y C     1.3379    1.0069
            3   C1y C    -0.0759    1.0069
            4   O2a O     0.6241   -0.2172
            5   C1y C     1.3379    1.8276
            6   N1b N     2.0448    0.6069
            7   C1y C    -0.0759    1.8276
            8   O1a O    -0.7793    0.6103
            9   C1c C    -0.0793   -0.6172
            10  O2x O     0.6241    2.2379
            11  O1a O     2.0414    2.2414
            12  C5a C     2.0448   -0.2069
            13  C1b C    -0.7759    2.2379
            14  C5a C    -0.0897   -1.3310
            15  C1a C    -0.7793   -0.2138
            16  C1a C     2.7483   -0.6103
            17  O5a O     1.3414   -0.6138
            18  O1a O    -1.4931    1.8310
            19  N1b N    -0.7862   -1.8310
            20  O5a O     0.6207   -1.8379
            21  C1c C    -1.5379   -1.4897
            22  C6a C    -2.2069   -1.9724
            23  C1a C    -1.6207   -0.6690
            24  O6a O    -2.9586   -1.6310
            25  O6a O    -2.1241   -2.7931
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   19  21 1
            21   21  22 1
            22   21  23 1 #Up
            23   22  24 1
            24   22  25 2
            25    7  10 1
///
ENTRY       C03000                      Compound
NAME        N-Acyl-D-glucosamine
FORMULA     C7H12NO6R
REMARK
REACTION    R02652
ENZYME      5.1.3.8
DBLINKS     PubChem: 5909
            ChEBI: 17274
ATOM        15
            1   C1y C    28.3292  -21.0369
            2   C1y C    27.1126  -21.7322
            3   C1y C    28.3292  -19.6336
            4   N1b N    29.5458  -21.7322
            5   C1y C    25.8957  -21.0369
            6   O1a O    27.1126  -23.1291
            7   O2x O    27.1126  -18.9319
            8   O1a O    29.5458  -18.9319
            9   C5a C    29.5458  -23.1357
            10  C1y C    25.8957  -19.6336
            11  O1a O    24.6985  -21.7322
            12  O5a O    28.3355  -23.8372
            13  R   R    30.7625  -23.8309
            14  C1b C    24.6985  -18.9319
            15  O1a O    23.6234  -19.8332
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Either
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 2
            12    9  13 1
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1
///
ENTRY       C03001                      Compound
NAME        N-Benzoyl-D-arginine
FORMULA     C13H18N4O3
MASS        278.1379
REACTION    R04113
ENZYME      3.5.1.72
DBLINKS     PubChem: 5910
            ChEBI: 16820
            NIKKAJI: J304.837C
ATOM        20
            1   C2c C    14.7698  -11.9698
            2   N1b N    15.9822  -12.6698
            3   C1b C    17.1946  -11.9698
            4   C1b C    18.4070  -12.6698
            5   C1b C    19.6194  -11.9698
            6   C1c C    20.8318  -12.6698
            7   C6a C    22.0442  -11.9698
            8   O6a O    23.2566  -12.6698
            9   N1a N    13.5574  -12.6698
            10  N2a N    14.7698  -10.5699
            11  N1b N    20.8318  -14.1398
            12  O6a O    22.0442  -10.5699
            13  C5a C    19.6227  -14.8378
            14  O5a O    18.4085  -14.1368
            15  C8y C    19.6227  -16.2374
            16  C8x C    18.4085  -16.9384
            17  C8x C    18.4085  -18.3380
            18  C8x C    19.6206  -19.0378
            19  C8x C    20.8349  -18.3368
            20  C8x C    20.8349  -16.9372
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     1   9 1
            9     1  10 2
            10    6  11 1 #Down
            11    7  12 2
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   15  20 2
///
ENTRY       C03002                      Compound
NAME        N-Caffeoylputrescine
FORMULA     C13H18N2O3
MASS        250.1317
REACTION    R01944
ENZYME      2.3.1.138
DBLINKS     CAS: 29554-26-5
            PubChem: 5911
            KNApSAcK: C00002719
            3DMET: B00526
            NIKKAJI: J39.015A
ATOM        18
            1   C8y C    24.9812  -17.3043
            2   C8x C    26.1049  -17.9901
            3   C8x C    23.7808  -17.9901
            4   C2b C    24.9756  -15.9198
            5   C8y C    26.1233  -19.3871
            6   C8x C    23.7808  -19.3871
            7   C2b C    26.1686  -15.2276
            8   C8y C    24.9812  -20.0921
            9   O1a O    27.2464  -20.0085
            10  C5a C    26.1686  -13.8432
            11  O1a O    24.9756  -21.4056
            12  N1b N    27.3561  -13.1511
            13  O5a O    24.9685  -13.1638
            14  C1b C    28.5824  -13.8600
            15  C1b C    29.7949  -13.1600
            16  C1b C    31.0073  -13.8600
            17  C1b C    32.2197  -13.1600
            18  N1a N    33.4322  -13.8600
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13    6   8 1
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
///
ENTRY       C03003                      Compound
NAME        N-Glucosylnicotinate
FORMULA     C12H16NO7
MASS        286.0927
REACTION    R01722
ENZYME      2.4.1.196
DBLINKS     PubChem: 5912
            ChEBI: 49124
            NIKKAJI: J704.822J
ATOM        20
            1   C1y C    -0.0310   -0.5207
            2   N5y N     0.7241    0.2241 #+
            3   O2x O    -0.7379   -0.1138
            4   C1y C    -0.0310   -1.3379
            5   C8x C     1.4552    0.6759
            6   C8x C     0.0241    0.6310
            7   C1y C    -1.4448   -0.5207
            8   C1y C    -0.7379   -1.7379
            9   O1a O     0.6724   -1.7379
            10  C8y C     1.4448    1.4517
            11  C8x C     0.0172    1.4483
            12  C1y C    -1.4448   -1.3379
            13  C1b C    -2.1379   -0.1138
            14  O1a O    -0.7379   -2.5483
            15  C8x C     0.7276    1.8586
            16  C6a C     2.1379    1.8690
            17  O1a O    -2.1379   -1.7379
            18  O1a O    -2.7621   -0.6379
            19  O6a O     2.8448    1.4621
            20  O6a O     2.1552    2.7241
BOND        21
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Up
            13    8  14 1 #Up
            14   10  15 1
            15   10  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   16  19 1
            19   16  20 2
            20    8  12 1
            21   11  15 2
///
ENTRY       C03004                      Compound
NAME        N-Hydroxy-L-tyrosine
FORMULA     C9H11NO4
MASS        197.0688
REACTION    R00730 R04460 R06585
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      1.14.13.41
DBLINKS     PubChem: 5913
            ChEBI: 28089
            3DMET: B01619
            NIKKAJI: J2.373.905D
ATOM        14
            1   C8y C    17.9459  -14.0658
            2   C1b C    19.0926  -13.4009
            3   C8x C    17.9459  -15.3953
            4   C8x C    16.7993  -13.4009
            5   C1c C    20.1049  -14.2730
            6   C8x C    16.7993  -16.0661
            7   C8x C    15.6528  -14.0658
            8   C6a C    21.3552  -13.8279
            9   N1b N    20.1110  -15.7854
            10  C8y C    15.6528  -15.3893
            11  O6a O    22.4986  -14.6786
            12  O6a O    21.3370  -12.5166
            13  O1b O    21.5662  -17.0785
            14  O1a O    14.5062  -16.0661
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 1
            14    7  10 2
///
ENTRY       C03005                      Compound
NAME        N-Methylanthranilate;
            N-Methylanthranilic acid;
            2-(Methylamino)benzoic acid
FORMULA     C8H9NO2
MASS        151.0633
REACTION    R00984 R07416
PATHWAY     ko01058  Acridone alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.111       6.2.1.32
DBLINKS     CAS: 119-68-6
            PubChem: 5914
            ChEBI: 16394 36557
            3DMET: B01620
            NIKKAJI: J5.315E
ATOM        11
            1   C8y C    18.0839  -15.1265
            2   C8y C    16.9101  -14.4565
            3   C8x C    18.0839  -16.4785
            4   N1b N    19.3093  -14.3804
            5   C8x C    15.7546  -15.1265
            6   C6a C    16.9738  -13.1868
            7   C8x C    16.9101  -17.1607
            8   C1a C    20.7085  -15.3156
            9   C8x C    15.7546  -16.4785
            10  O6a O    18.1353  -12.5231
            11  O6a O    15.8123  -12.5291
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7   9 2
///
ENTRY       C03007                      Compound
NAME        N-Propanoylimidazole;
            N-Propionylimidazole
FORMULA     C6H8N2O
MASS        124.0637
DBLINKS     CAS: 4122-52-5
            PubChem: 5915
            ChEBI: 27449
            NIKKAJI: J224.932D
ATOM        9
            1   N4y N    19.0103  -14.7671
            2   C5a C    19.0103  -13.3395
            3   C8x C    17.8956  -15.4228
            4   C8x C    20.1311  -15.4228
            5   C1b C    17.8837  -12.6896
            6   O5a O    20.1311  -12.6896
            7   C8x C    17.8956  -16.7224
            8   N5x N    20.1311  -16.7165
            9   C1a C    16.7629  -13.3395
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     7   8 1
///
ENTRY       C03009                      Compound
NAME        N3'-Acetylgentamicin
FORMULA     C19H36N4O11
MASS        496.2381
DBLINKS     PubChem: 5916
            NIKKAJI: J2.740.337I
ATOM        34
            1   C1y C    19.9814  -13.6250
            2   C1y C    18.8765  -13.0136
            3   O2a O    21.2167  -12.2437
            4   C1y C    19.9637  -14.8944
            5   C1y C    17.7775  -13.6660
            6   O1a O    18.9289  -11.7384
            7   C1y C    23.2904  -12.2614
            8   C1x C    18.9058  -15.5644
            9   N1a N    21.2985  -15.7481
            10  O2a O    16.3492  -12.2437
            11  C1y C    17.7775  -14.9297
            12  C1y C    23.2904  -13.5367
            13  O2x O    24.3776  -11.6208
            14  C1y C    14.2511  -12.2084
            15  N1a N    16.6783  -15.6462
            16  C1y C    24.3776  -14.1833
            17  O1a O    22.3194  -14.1133
            18  C1x C    25.5001  -12.2614
            19  O2x O    13.1285  -11.5737
            20  C1y C    14.2511  -13.4838
            21  C1y C    25.5001  -13.5367
            22  N1b N    24.1949  -15.7873
            23  C1y C    12.0413  -12.2084
            24  C1y C    13.1285  -14.1303
            25  N1a N    15.3618  -14.1303
            26  O1a O    26.0115  -14.9773
            27  C5a C    25.2944  -16.8099
            28  C1y C    12.0413  -13.4838
            29  C1b C    10.9363  -11.5737
            30  O1a O    13.1285  -15.4057
            31  C1a C    25.2944  -18.1611
            32  O5a O    26.3994  -16.1750
            33  O1a O    11.0004  -14.2003
            34  O1a O     9.8314  -12.2202
BOND        36
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1 #Up
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13   14  10 1 #Down
            14   11  15 1 #Down
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   19  23 1
            23   20  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   22  27 1
            27   23  28 1
            28   23  29 1 #Up
            29   24  30 1 #Up
            30   27  31 1
            31   27  32 2
            32   28  33 1 #Down
            33   29  34 1
            34    8  11 1
            35   18  21 1
            36   24  28 1
///
ENTRY       C03010                      Compound
NAME        N3'-Acetyltobramycin
FORMULA     C20H39N5O10
MASS        509.2697
DBLINKS     PubChem: 5917
            NIKKAJI: J2.740.342E
ATOM        35
            1   C1y C    22.2613  -17.6137
            2   O2a O    23.6339  -16.0361
            3   C1y C    20.5928  -17.2680
            4   C1y C    23.7897  -17.2729
            5   C1y C    23.3640  -13.9422
            6   C1y C    19.5656  -18.1548
            7   O1a O    19.5054  -17.2580
            8   C1x C    22.9078  -18.2600
            9   N1a N    24.6912  -18.1047
            10  C1y C    22.0913  -13.5363
            11  O2x O    22.4170  -12.9200
            12  O2a O    17.5465  -17.5248
            13  C1y C    20.9035  -17.8843
            14  C1y C    19.9266  -14.1125
            15  O1a O    22.7674  -14.4683
            16  C1y C    20.4428  -13.4812
            17  C1y C    17.5465  -15.8312
            18  N1a N    20.1217  -19.0009
            19  C1y C    19.1399  -13.1354
            20  N1b N    18.8693  -14.3881
            21  C1b C    19.8916  -12.5392
            22  O2x O    16.5994  -14.8091
            23  C1y C    16.2687  -15.4254
            24  O1a O    18.1278  -13.6065
            25  C5a C    19.4960  -15.2997
            26  O1a O    20.4327  -11.5922
            27  C1y C    14.6252  -15.3703
            28  C1x C    14.1090  -16.0015
            29  N1a N    16.8100  -16.3574
            30  C1a C    20.6182  -15.1591
            31  O5a O    19.1305  -16.2565
            32  C1y C    13.3225  -15.0244
            33  C1b C    14.0740  -14.4282
            34  O1a O    12.3053  -15.6356
            35  N1a N    14.6152  -13.4812
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   22  27 1
            27   23  28 1
            28   23  29 1
            29   25  30 1
            30   25  31 2
            31   27  32 1
            32   27  33 1
            33   32  34 1
            34   33  35 1
            35    8  13 1
            36   16  19 1
            37   28  32 1
///
ENTRY       C03011                      Compound
NAME        Nalpha-Acetylpeptide
FORMULA     C4H6NO3R(C2H2NOR)n
REACTION    R00234
ENZYME      2.3.1.88
DBLINKS     PubChem: 5918
            ChEBI: 18061
ATOM        14
            1   C5a C    25.9427  -21.7240
            2   C1c C    24.6220  -20.9633
            3   N1b N    27.1634  -20.9633
            4   O5a O    25.9427  -23.2395
            5   N1b N    23.4072  -21.7240
            6   R   R    24.6220  -19.4478
            7   C1c C    28.3784  -21.7240
            8   C6a C    29.7695  -20.9633
            9   R   R    28.3784  -23.2395
            10  O6a O    30.9845  -21.7240
            11  O6a O    29.7695  -19.4478
            12  C5a C    22.1948  -21.0240
            13  C1a C    20.9823  -21.7240
            14  O5a O    22.1948  -19.6240
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     7   8 1
            8     7   9 1 #Down
            9     8  10 1
            10    8  11 2
            11    5  12 1
            12   12  13 1
            13   12  14 2
BRACKET     1    25.2000  -21.9800   25.2000  -20.5100
            1    28.9100  -20.5100   28.9100  -21.9800
            1  n
  ORIGINAL  1    1   3   4   7   9
  REPEAT    1
///
ENTRY       C03012                      Compound
NAME        Naphthalene-1,2-diol;
            1,2-Naphthalenediol;
            beta-Naphthohydroquinone;
            1,2-Dihydroxynaphthalene
FORMULA     C10H8O2
MASS        160.0524
REACTION    R04115 R04117 R05632 R07015 R07017 R07020 R07698 R07699
PATHWAY     ko00626  Naphthalene and anthracene degradation
            ko00980  Metabolism of xenobiotics by cytochrome P450
            ko01100  Metabolic pathways
ENZYME      1.3.1.20        1.3.1.29        1.13.11.-       1.14.13.1
            1.14.14.1       1.14.99.-
DBLINKS     CAS: 574-00-5
            PubChem: 5919
            ChEBI: 17435
            PDB-CCD: D1N
            3DMET: B00527
            NIKKAJI: J135.090K
ATOM        12
            1   C8y C    17.7920  -14.7693
            2   C8y C    17.7920  -16.1719
            3   C8y C    19.0095  -14.0554
            4   C8x C    16.5745  -14.0746
            5   C8x C    19.0160  -16.8793
            6   C8x C    16.5745  -16.8793
            7   C8y C    20.2335  -14.7630
            8   O1a O    19.0732  -12.7422
            9   C8x C    15.3760  -14.7693
            10  C8x C    20.2144  -16.1654
            11  C8x C    15.3760  -16.1719
            12  O1a O    21.4319  -14.0619
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  10 2
            13    9  11 1
///
ENTRY       C03015                      Compound
NAME        O-Carbamoyl-L-serine
FORMULA     C4H8N2O4
MASS        148.0484
REACTION    R00213
ENZYME      4.3.1.13
DBLINKS     CAS: 2105-23-9
            PubChem: 5921
            ChEBI: 15970
            3DMET: B00528
            NIKKAJI: J91.945D
ATOM        10
            1   C1c C    19.6326  -15.1133
            2   C1b C    18.4211  -14.4173
            3   C6a C    20.8570  -14.4173
            4   N1a N    19.6326  -16.5246
            5   O7a O    17.2226  -15.1133
            6   O6a O    22.0686  -15.1198
            7   O6a O    20.8570  -13.0254
            8   C7a C    16.0045  -14.4173
            9   N1a N    16.0045  -13.0189
            10  O6a O    14.7931  -15.1262
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C03016                      Compound
NAME        O-Phosphotropomyosin;
            Tropomyosin phosphoserine;
            Phosphorylated tropomyosin
FORMULA     C4H7N2O6PR2
REACTION    R02980
ENZYME      2.7.11.28
DBLINKS     PubChem: 5922
ATOM        15
            1   C1c C    26.3648  -22.0085
            2   C5a C    25.1484  -22.7129
            3   N1b N    26.3648  -20.6117
            4   C1b C    27.5697  -22.7129
            5   N1b N    23.9379  -22.0085
            6   O5a O    25.1484  -24.1155
            7   C5a C    25.1484  -19.9132
            8   O2b O    28.7804  -22.0085
            9   R   R    22.7273  -22.7129
            10  O5a O    25.1484  -18.5163
            11  R   R    23.9379  -20.6117
            12  P1b P    30.1805  -22.0085
            13  O1c O    30.1805  -23.4086
            14  O1c O    31.5805  -22.0085
            15  O1c O    30.1805  -20.6085
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 2
            13   12  14 1
            14   12  15 1
///
ENTRY       C03017                      Compound
NAME        O-Propanoylcarnitine;
            O-Propionylcarnitine
FORMULA     C10H19NO4
MASS        217.1314
REMARK
DBLINKS     PubChem: 5923
            ChEBI: 28867
            LIPIDMAPS: LMFA07070005
            3DMET: B04874
            NIKKAJI: J608.164I
ATOM        15
            1   C1c C     0.1966    0.0690
            2   O7a O    -0.5172   -0.3448
            3   C1b C     0.9103   -0.3448
            4   C1b C     0.1966    0.8931
            5   C7a C    -1.2345    0.0690
            6   N1d N     0.9103   -1.1690 #+
            7   C6a C     0.9103    1.3069
            8   C1b C    -1.9483   -0.3448
            9   O6a O    -1.2345    0.8931
            10  C1a C     0.1966   -1.5828
            11  C1a C     1.6241   -1.5828
            12  C1a C     0.1138   -0.9552
            13  O6a O     0.9103    2.1310
            14  O7a O     1.6241    0.8931 #-
            15  C1a C    -2.6621    0.0690
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    8  15 1
///
ENTRY       C03018                      Compound
NAME        Oligoglycosylglucose
FORMULA     OH(C6H10O5)n
REMARK      Same as: D00084 G10545
REACTION    R04118
ENZYME      3.2.1.123
DBLINKS     PubChem: 5924
ATOM        13
            1   C1y C    -0.3966    0.4862
            2   C1y C    -0.3966   -0.3483
            3   O2x O     0.3207    0.9000
            4   C1b C    -1.1035    0.9000
            5   C1y C     0.3207   -0.7621
            6   O1a O    -1.1035   -0.7517
            7   C1y C     1.0448    0.4862
            8   O1a O    -1.1035    1.7207
            9   C1y C     1.0448   -0.3483
            10  O1a O     0.3172   -1.5931
            11  Z   *    -2.2931   -0.7448
            12  O1a O     2.1207    0.9034
            13  O1a O     1.7552   -0.7517
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    9  13 1 #Down
            13    7   9 1
BRACKET     1    -1.7000   -1.1759   -1.7000   -0.3138
            1     1.4379    1.1345    1.4379    0.2655
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  13
  REPEAT    1
///
ENTRY       C03019                      Compound
NAME        Phorbol 13-butanoate
FORMULA     C24H34O7
MASS        434.2305
REMARK
REACTION    R04119
ENZYME      3.1.1.51
DBLINKS     PubChem: 5925
            ChEBI: 17727
            NIKKAJI: J366.990D
ATOM        31
            1   C1z C    30.1204  -15.1374
            2   C1y C    30.5219  -16.4625
            3   C1z C    31.4712  -15.4559
            4   C1y C    28.7570  -14.8314
            5   O7a O    30.4644  -13.6528
            6   C1y C    29.5788  -17.4883
            7   C1a C    32.7963  -15.8062
            8   C1a C    32.4460  -14.4683
            9   C1y C    27.8141  -15.8572
            10  O1a O    28.3429  -13.5125
            11  C7a C    30.4644  -12.2702
            12  C1z C    28.2282  -17.1760
            13  C2x C    30.1778  -18.7242
            14  C1a C    27.1069  -14.6531
            15  C1b C    31.6687  -11.5758
            16  O6a O    29.2668  -11.5758
            17  C1y C    27.1451  -18.0361
            18  O1a O    26.8648  -15.8699
            19  C2y C    29.5788  -19.9795
            20  C1b C    32.8663  -12.2702
            21  C1z C    27.1514  -19.4252
            22  C2x C    25.8200  -17.6221
            23  C1x C    28.2282  -20.2915
            24  C1b C    30.4454  -21.0626
            25  C1a C    34.0642  -11.5758
            26  C5x C    25.8325  -19.8647
            27  O1a O    27.1514  -20.8141
            28  C2y C    25.0172  -18.7369
            29  O1a O    29.9421  -22.3559
            30  O5x O    25.3995  -21.1836
            31  C1a C    23.6281  -18.7369
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 2
            19   15  20 1
            20   17  21 1
            21   17  22 1
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 1 #Up
            27   22  28 2
            28   24  29 1
            29   26  30 2
            30   28  31 1
            31    2   3 1
            32    9  12 1
            33   21  23 1
            34   26  28 1
///
ENTRY       C03021                      Compound
NAME        Protein asparagine;
            Protein L-asparagine
FORMULA     C5H7N3O3R2
REACTION    R00417 R04216 R05976
PATHWAY     ko00510  N-Glycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.4.1.94        2.4.1.119
DBLINKS     PubChem: 5927
ATOM        13
            1   C1c C    23.8708  -17.6644
            2   C5a C    22.6598  -18.3664
            3   C1b C    25.0817  -18.3664
            4   N1b N    23.8708  -16.2664
            5   N1b N    21.4431  -17.6644
            6   O5a O    22.6598  -19.7645
            7   C5a C    26.2926  -17.6644
            8   C5a C    22.6598  -15.5701
            9   R   R    20.2322  -18.3664
            10  N1a N    27.5036  -18.3664
            11  O5a O    26.2926  -16.2664
            12  O5a O    22.6598  -14.1661
            13  R   R    21.4431  -16.2664
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 2
            12    8  13 1
///
ENTRY       C03022                      Compound
NAME        Protein L-citrulline
FORMULA     C7H12N4O3R2
REACTION    R02621
ENZYME      3.5.3.15
DBLINKS     PubChem: 5928
ATOM        16
            1   N1b N    16.8000  -21.1400
            2   C5a C    17.9900  -20.4400
            3   C1c C    19.2500  -21.1400
            4   C1b C    20.4400  -20.4400
            5   C1b C    21.6300  -21.1400
            6   C1b C    22.8900  -20.4400
            7   N1b N    24.0800  -21.1400
            8   C5a C    25.2700  -20.4400
            9   N1a N    26.5300  -21.1400
            10  R   R    15.4000  -21.1400
            11  O5a O    17.9900  -19.0400
            12  N1b N    19.2500  -22.5400
            13  C5a C    19.2500  -23.9400
            14  O5a O    18.0600  -24.6400
            15  R   R    20.4400  -24.6400
            16  O5a O    25.2700  -19.0400
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 1
            10    2  11 2
            11    3  12 1 #Down
            12   12  13 1
            13   13  14 2
            14   13  15 1
            15    8  16 2
///
ENTRY       C03023                      Compound
NAME        Peptide-L-methionine
FORMULA     C6H10N2O2SR2
REACTION    R04120 R07607
ENZYME      1.8.4.11        1.8.4.12
DBLINKS     PubChem: 5929
            ChEBI: 16044
ATOM        13
            1   C1c C    24.2908  -18.0291
            2   C5a C    23.0798  -17.3271
            3   N1b N    25.5017  -17.3271
            4   C1b C    24.2908  -19.4273
            5   N1b N    21.8631  -18.0291
            6   O5a O    23.0798  -15.9291
            7   C5a C    26.7126  -18.0291
            8   C1b C    23.0798  -20.1293
            9   R   R    20.6522  -17.3271
            10  O5a O    26.7126  -19.4273
            11  R   R    27.9235  -17.3271
            12  S2a S    23.0798  -21.5274
            13  C1a C    21.8631  -22.2294
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
///
ENTRY       C03024                      Compound
NAME        Reduced flavoprotein
REACTION    R01348 R01840 R01842 R02351 R02501 R02503 R03087 R03629
            R03697 R04121 R04122 R04759 R04761 R05259 R08053 R08054
            R08055 R08066 R08068 R08225 R08257 R08264 R08265 R08551
            R08785 R08840 R08841
ENZYME      1.6.2.4         1.14.14.1       1.14.14.-       1.14.15.3
DBLINKS     PubChem: 5930
///
ENTRY       C03025                      Compound
NAME        Reduced plastocyanin
REACTION    R03817 R08409
ENZYME      1.10.99.1
DBLINKS     PubChem: 5931
///
ENTRY       C03027                      Compound
NAME        Testosterone acetate
FORMULA     C21H30O3
MASS        330.2195
REMARK
REACTION    R02210 R02212
ENZYME      1.14.13.54      1.14.99.4
DBLINKS     CAS: 1045-69-8
            PubChem: 5932
            ChEBI: 16524
            LIPIDMAPS: LMST02020057
            3DMET: B01621
            NIKKAJI: J38.390B
ATOM        24
            1   C1y C    28.0029  -17.9571
            2   C1y C    29.1567  -18.6581
            3   C1z C    26.7855  -18.6709
            4   C1x C    27.9901  -16.5357
            5   C1y C    30.4567  -17.9443
            6   C1x C    29.2073  -19.9902
            7   C2y C    26.7855  -20.0730
            8   C1x C    25.5744  -17.9763
            9   C1a C    26.7727  -17.2814
            10  C1x C    29.2201  -15.8219
            11  C1z C    30.4630  -16.5231
            12  C1x C    28.0156  -20.7741
            13  C2x C    25.5744  -20.7806
            14  C1x C    24.3699  -18.6709
            15  C1a C    30.3867  -15.1336
            16  C5x C    24.3699  -20.0730
            17  O5x O    23.1652  -20.7551
            18  C1x C    32.8816  -17.8850
            19  C1x C    32.8879  -16.5339
            20  C1y C    31.6785  -15.8285
            21  O7a O    31.6785  -14.4285
            22  C7a C    32.9181  -13.7126
            23  C1a C    34.1201  -14.4065
            24  O6a O    32.9181  -12.3126
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14   11  15 1 #Up
            15   13  16 1
            16   16  17 2
            17    7  12 1
            18   10  11 1
            19   14  16 1
            20    5  18 1
            21   18  19 1
            22   19  20 1
            23   11  20 1
            24   20  21 1 #Up
            25   21  22 1
            26   22  23 1
            27   22  24 2
///
ENTRY       C03028                      Compound
NAME        Thiamin triphosphate;
            Thiamine triphosphate
FORMULA     C12H20N4O10P3S
MASS        505.0113
REACTION    R00616 R00618
PATHWAY     ko00730  Thiamine metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.4.15        2.7.6.2         3.6.1.28
DBLINKS     CAS: 15666-52-1 3475-65-8
            PubChem: 5933
            ChEBI: 9534
            3DMET: B01622
            NIKKAJI: J791.117C
ATOM        30
            1   N5y N    15.2024  -12.8972 #+
            2   C1b C    13.9908  -12.1948
            3   C8y C    16.4783  -12.3354
            4   C8x C    15.3487  -14.2962
            5   C8y C    12.7792  -12.8914
            6   C8y C    17.4207  -13.3772
            7   C1a C    16.9109  -11.1758
            8   S2x S    16.7183  -14.5888
            9   C8y C    12.7792  -14.2962
            10  C8x C    11.5676  -12.1948
            11  C1b C    18.8137  -13.1550
            12  N5x N    11.5676  -14.9926
            13  N1a N    13.9908  -14.9926
            14  N5x N    10.3560  -12.8914
            15  C1b C    19.6390  -14.3548
            16  C8y C    10.3560  -14.2962
            17  O2b O    20.9620  -14.1383
            18  C1a C     9.1385  -14.9226
            19  P1b P    21.8573  -15.3380
            20  O2c O    23.1744  -15.3317
            21  O1c O    22.0737  -13.9567
            22  O1c O    21.2895  -16.6197
            23  P1b P    24.2096  -16.3913
            24  O2c O    25.5327  -16.3850
            25  O1c O    24.4262  -15.0100
            26  O1c O    23.6418  -17.6730
            27  P1b P    26.3579  -17.5146
            28  O1c O    27.0501  -18.8665
            29  O1c O    27.7510  -17.5083
            30  O1c O    25.0526  -18.2279
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 2
            30    6   8 1
            31   14  16 2
///
ENTRY       C03029                      Compound
NAME        Transferrin[Fe(II)]2
REACTION    R04123 R04124
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.16.1.2
DBLINKS     PubChem: 5934
///
ENTRY       C03030                      Compound
NAME        Uracil 5-carboxylate;
            Uracil 5-carboxylic acid;
            5-Carboxyuracil
FORMULA     C5H4N2O4
MASS        156.0171
REACTION    R00973 R08611
ENZYME      1.14.11.6       4.1.1.66
DBLINKS     CAS: 23945-44-0
            PubChem: 5935
            ChEBI: 17477
            3DMET: B00529
            NIKKAJI: J39.644C
ATOM        11
            1   C8y C    19.0063  -14.7755
            2   C8y C    17.7889  -14.0836
            3   C8x C    19.0063  -16.1850
            4   C6a C    20.2108  -14.0771
            5   N4x N    16.5781  -14.7755
            6   O5x O    17.7826  -12.7567
            7   N4x N    17.7889  -16.8962
            8   O6a O    21.4217  -14.7755
            9   O6a O    20.2045  -12.7567
            10  C8y C    16.5781  -16.1850
            11  O5x O    15.3672  -16.8769
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10   10  11 2
            11    7  10 1
///
ENTRY       C03031                      Compound
NAME        Uridine 2'-phosphate
FORMULA     C9H13N2O9P
MASS        324.0359
DBLINKS     PubChem: 5936
            ChEBI: 28070
            PDB-CCD: U2P
            NIKKAJI: J39.034H
ATOM        21
            1   C1y C    19.1536  -15.9432
            2   C1y C    18.7354  -17.2417
            3   N4y N    20.2525  -14.0390
            4   O2x O    18.0486  -15.1503
            5   C1y C    17.3681  -17.2417
            6   O2b O    19.5346  -18.3405
            7   C8y C    19.0789  -13.3398
            8   C8x C    21.4512  -13.3398
            9   C1y C    16.9560  -15.9432
            10  O1a O    16.5691  -18.3405
            11  P1b P    20.8831  -18.3344
            12  N4x N    19.0789  -11.9724
            13  O5x O    17.9751  -14.0140
            14  C8x C    21.4512  -11.9724
            15  C1b C    15.6699  -15.5186
            16  O1c O    22.1741  -18.3344
            17  O1c O    20.8831  -16.9795
            18  O1c O    20.8831  -19.6954
            19  C8y C    20.2588  -11.2918
            20  O1a O    14.6522  -16.4239
            21  O5x O    20.2525  -10.0008
BOND        22
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13    8  14 2
            14    9  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   15  20 1
            20   19  21 2
            21    5   9 1
            22   14  19 1
///
ENTRY       C03032                      Compound
NAME        alpha-Cyclopiazonate;
            alpha-Cyclopiazonic acid
FORMULA     C20H20N2O3
MASS        336.1474
REACTION    R04080
ENZYME      1.21.99.1
DBLINKS     CAS: 18172-33-3
            PubChem: 5937
            ChEBI: 17734
            NIKKAJI: J9.278I
ATOM        25
            1   C8y C     2.5466  -12.3546
            2   C8y C     2.5466  -13.1799
            3   C8y C     1.8296  -11.9488
            4   N4x N     3.3435  -13.3724
            5   C8x C     1.8296  -13.5960
            6   C8x C     1.1230  -12.3546
            7   C1x C     1.8151  -11.1201
            8   C8x C     3.7699  -12.6237
            9   C8x C     1.1230  -13.1799
            10  C8y C     3.2417  -11.9333
            11  C1y C     2.5323  -10.7019
            12  C1y C     3.2458  -11.1125
            13  C1z C     2.7052   -9.8955
            14  N1y N     3.5196   -9.8073
            15  C1y C     3.8560  -10.5645
            16  C5x C     4.6784  -10.4786
            17  C2y C     4.8505   -9.6734
            18  C5x C     4.1353   -9.2587
            19  O5x O     4.0536   -8.4364
            20  O5x O     5.2312  -11.0943
            21  C2c C     5.6076   -9.3370
            22  C1a C     6.2753   -9.8266
            23  O1a O     5.6972   -8.5151
            24  C1a C     2.7000   -9.0667
            25  C1a C     1.8750   -9.8917
BOND        29
            1     1   3 1
            2     1  10 1
            3    11  12 1
            4    12  15 1
            5    14  13 1
            6    13  11 1
            7     2   4 1
            8     2   5 1
            9     3   6 2
            10    3   7 1
            11   10   8 2
            12   14  15 1
            13   15  16 1
            14   16  17 1
            15   17  18 1
            16   18  14 1
            17    5   9 2
            18   18  19 2
            19    7  11 1
            20   16  20 2
            21    4   8 1
            22   17  21 2
            23    6   9 1
            24   21  22 1
            25   21  23 1
            26   12  10 1
            27   13  24 1
            28    1   2 2
            29   13  25 1
///
ENTRY       C03033                      Compound
NAME        beta-D-Glucuronoside;
            Acceptor beta-D-glucuronoside;
            Glucuronide;
            beta-D-Glucuronide
FORMULA     C6H9O7R
REACTION    R01383 R01478
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00500  Starch and sucrose metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.1.17        3.2.1.31
DBLINKS     PubChem: 5938
            ChEBI: 15341
ATOM        14
            1   C1y C    17.1830  -14.1662
            2   O2x O    18.3922  -13.4651
            3   C1y C    17.1830  -15.5554
            4   C6a C    16.1282  -13.2465
            5   C1y C    19.6142  -14.1597
            6   C1y C    18.3922  -16.2628
            7   O1a O    15.9803  -16.2628
            8   O6a O    16.3983  -11.8701
            9   O6a O    14.8034  -13.7031
            10  C1y C    19.6142  -15.5554
            11  O2a O    20.8298  -13.4651
            12  O1a O    18.3922  -17.6586
            13  O1a O    20.8298  -16.2628
            14  R   R    22.0390  -14.1662
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1 #Up
            12   10  13 1 #Down
            13   11  14 1
            14    6  10 1
///
ENTRY       C03034                      Compound
NAME        dTDP-D-galacturonate
FORMULA     C16H24N2O17P2
MASS        578.055
REACTION    R03826 R07150
ENZYME      1.1.1.186
DBLINKS     PubChem: 5939
            ChEBI: 17262
            3DMET: B01623
            NIKKAJI: J2.388.834C
ATOM        37
            1   C1y C     3.3690   -0.0379
            2   N4y N     3.7655    1.0793
            3   O2x O     2.7586    0.4000
            4   C1x C     3.1379   -0.7552
            5   C8y C     3.1172    1.4621
            6   C8x C     4.4241    1.4621
            7   C1y C     2.1552   -0.0379
            8   C1y C     2.3828   -0.7552
            9   N4x N     3.1172    2.2207
            10  O5x O     2.4655    1.0897
            11  C8y C     4.4241    2.2207
            12  C1b C     1.4414    0.1966
            13  O1a O     1.9379   -1.3586
            14  C8y C     3.7655    2.5966
            15  C1a C     5.0724    2.5966
            16  O2b O     0.8828   -0.3000
            17  O5x O     3.7621    3.3448
            18  P1b P     0.1310   -0.3000
            19  O2c O    -0.6172   -0.3000
            20  O1c O     0.1345    0.4517
            21  O1c O     0.1310   -1.0483
            22  P1b P    -1.3690   -0.3000
            23  O2b O    -2.1138   -0.3034
            24  O1c O    -1.3690    0.4517
            25  O1c O    -1.3690   -1.0483
            26  C1y C    -2.7621   -0.6793
            27  O2x O    -3.4172   -0.3069
            28  C1y C    -2.7621   -1.4276
            29  C1y C    -4.0690   -0.6793
            30  C1y C    -3.4172   -1.8069
            31  O1a O    -2.1138   -1.8069
            32  C1y C    -4.0690   -1.4276
            33  C6a C    -4.7172   -0.3034
            34  O1a O    -3.4172   -2.5552
            35  O1a O    -4.7103   -1.8069
            36  O6a O    -4.7138    0.4448
            37  O6a O    -5.3655   -0.6793
BOND        39
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Up
            35   33  36 1
            36   33  37 2
            37    7   8 1
            38   11  14 1
            39   30  32 1
///
ENTRY       C03035                      Compound
NAME        gamma-Linolenoyl-CoA
FORMULA     C39H64N7O17P3S
MASS        1027.3292
REMARK
REACTION    R03814 R08181
PATHWAY     ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      1.14.19.3       3.1.2.2
DBLINKS     PubChem: 5940
            ChEBI: 15508
            3DMET: B04875
            NIKKAJI: J2.740.376J
ATOM        67
            1   N4y N    -0.9862    1.6379
            2   C1y C    -1.5586    1.4862
            3   C8y C    -0.5207    1.2724
            4   C8x C    -0.7724    2.1897
            5   O2x O    -2.0345    1.8345
            6   C1y C    -1.7345    0.9379
            7   C8y C    -0.0207    1.5897
            8   N5x N    -0.4897    0.6828
            9   N5x N    -0.1793    2.1621
            10  C1y C    -2.5172    1.4966
            11  C1y C    -2.3345    0.9379
            12  O1a O    -1.3793    0.4621
            13  C8y C     0.5069    1.3310
            14  C8x C     0.0448    0.4103
            15  C1b C    -3.0690    1.6655
            16  O2b O    -2.6241    0.5172
            17  N5x N     0.5414    0.7414
            18  N1a N     1.0207    1.6276
            19  O2b O    -3.8655    1.2897
            20  P1b P    -3.2517    0.5207
            21  P1b P    -4.8517    0.8690
            22  O1c O    -3.8310    0.5069
            23  O1c O    -3.2586   -0.0724
            24  O1c O    -3.3000    1.1621
            25  O2c O    -4.8517   -0.3207
            26  O1c O    -4.8586    1.4414
            27  O1c O    -5.4414    0.8724
            28  P1b P    -4.8517   -1.5345
            29  O2b O    -4.2138   -1.5345
            30  O1c O    -4.8552   -2.1759
            31  O1c O    -5.4379   -1.5345
            32  C1b C    -3.6586   -1.2172
            33  C1d C    -3.1103   -1.5310
            34  C1c C    -2.5586   -1.2103
            35  C1a C    -3.1103   -2.1724
            36  C1a C    -3.1138   -0.8931
            37  C5a C    -2.0414   -1.5069
            38  O1a O    -2.5621   -0.5724
            39  N1b N    -1.4897   -1.1862
            40  O5a O    -2.0448   -2.1483
            41  C1b C    -0.9414   -1.5035
            42  C1b C    -0.3862   -1.1793
            43  C5a C     0.1621   -1.5000
            44  N1b N     0.7172   -1.1759
            45  O5a O     0.1586   -2.1379
            46  C1b C     1.2724   -1.4966
            47  C1b C     1.8207   -1.1724
            48  S2a S     2.3759   -1.4931
            49  C5a C     2.9310   -1.1724
            50  C1b C     3.4897   -1.4966
            51  O5a O     2.9345   -0.5241
            52  C1b C     4.0448   -1.1724
            53  C1b C     4.6034   -1.4897
            54  C1b C     5.1621   -1.1690
            55  C2b C     5.7172   -1.4862
            56  C2b C     6.2724   -1.1621
            57  C1b C     6.2724   -0.5172
            58  C2b C     6.8345   -0.1966
            59  C2b C     6.8345    0.4517
            60  C1b C     6.2724    0.7690
            61  C2b C     6.2655    1.4138
            62  C2b C     5.7035    1.7345
            63  C1b C     5.1483    1.4069
            64  C1b C     4.5862    1.7241
            65  C1b C     4.0310    1.3966
            66  C1b C     3.4690    1.7172
            67  C1a C     2.9103    1.3897
BOND        69
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 2
            56   56  57 1
            57   57  58 1
            58   58  59 2
            59   59  60 1
            60   60  61 1
            61   61  62 2
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   10  11 1
            69   14  17 1
///
ENTRY       C03036                      Compound
NAME        (+)-Bisdechlorogeodin
FORMULA     C17H14O7
MASS        330.074
REACTION    R00060
ENZYME      1.21.3.4
DBLINKS     CAS: 59092-96-5
            PubChem: 5941
            ChEBI: 15390
            NIKKAJI: J91.892J
ATOM        24
            1   C1z C    26.4533  -21.4262
            2   C2y C    25.7554  -20.1700
            3   C2y C    25.7554  -22.6127
            4   C2x C    24.2897  -20.1700
            5   C7a C    26.2439  -19.0533
            6   C2x C    24.2897  -22.6127
            7   O2a O    26.4533  -23.7991
            8   C5x C    23.5220  -21.4262
            9   O7a O    27.5699  -19.0533
            10  O6a O    25.5460  -18.0064
            11  C1a C    25.6158  -24.9856
            12  O5x O    22.1262  -21.4262
            13  C1a C    28.4772  -17.7273
            14  C8y C    28.6168  -20.7283
            15  C8y C    28.6168  -22.1241
            16  C5x C    27.2908  -22.5429
            17  O2x O    27.2908  -20.3095
            18  C8y C    29.8256  -22.8220
            19  C8x C    31.0345  -22.1241
            20  C8y C    31.0345  -20.7283
            21  C8x C    29.8256  -20.0304
            22  O5x O    27.2908  -23.9387
            23  O1a O    29.8256  -24.2179
            24  C1a C    32.2433  -20.0304
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    8  12 2
            12    6   8 1
            13    9  13 1
            14   14  15 1
            15   15  16 1
            16    1  16 1 #Up
            17    1  17 1 #Down
            18   14  17 1
            19   15  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   14  21 2
            24   16  22 2
            25   18  23 1
            26   20  24 1
///
ENTRY       C03037                      Compound
NAME        (+)-Bornane-2,5-dione;
            2,5-Diketocamphane
FORMULA     C10H14O2
MASS        166.0994
REMARK
REACTION    R04102
ENZYME      1.14.15.2
DBLINKS     PubChem: 5942
            ChEBI: 15392
            LIPIDMAPS: LMPR0102120008
            3DMET: B04876
            NIKKAJI: J100.231G
ATOM        12
            1   C1z C    12.1588   -6.8439
            2   C1z C    12.5714   -6.2273
            3   C5x C    11.3838   -7.2565
            4   C1x C    13.0571   -7.0023
            5   C1a C    11.9238   -6.2776
            6   C1y C    12.5714   -7.5383
            7   C1a C    12.3130   -5.6837
            8   C1a C    13.0068   -5.9421
            9   C1x C    11.7964   -8.1052
            10  C5x C    13.4966   -7.7966
            11  O5x O    10.7117   -7.0387
            12  O5x O    14.0603   -8.2418
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     4  10 1
            10    6   9 1
            11    6  10 1
            12    3  11 2
            13   10  12 2
///
ENTRY       C03039                      Compound
NAME        (+)-trans-Piperitenol
FORMULA     C10H18O
MASS        154.1358
DBLINKS     PubChem: 5943
            KNApSAcK: C00010926
            NIKKAJI: J259.677F
ATOM        11
            1   C1y C    17.7658  -15.8369
            2   C1y C    18.9890  -15.1259
            3   C1x C    16.5618  -15.1259
            4   C1c C    17.7658  -17.2330
            5   C2x C    18.9890  -13.7170
            6   O1a O    20.1295  -15.8241
            7   C1x C    16.5618  -13.7170
            8   C1a C    16.5555  -17.9246
            9   C1a C    18.9699  -17.9311
            10  C2y C    17.7658  -13.0254
            11  C1a C    17.7658  -11.7693
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10   10  11 1
            11    7  10 1
///
ENTRY       C03040                      Compound
NAME        (-)-Bisdechlorogeodin
FORMULA     C17H14O7
MASS        330.074
REACTION    R00061
ENZYME      1.21.3.5
DBLINKS     CAS: 59187-35-8
            PubChem: 5944
            ChEBI: 15391
            NIKKAJI: J659.855B
ATOM        24
            1   C1z C    25.7600  -21.4200
            2   C2y C    25.0600  -20.1600
            3   C2y C    25.0600  -22.6100
            4   C2x C    23.5900  -20.1600
            5   C7a C    25.5500  -19.0400
            6   C2x C    23.5900  -22.6100
            7   O2a O    25.7600  -23.8000
            8   C5x C    22.8200  -21.4200
            9   O7a O    26.8800  -19.0400
            10  O6a O    24.8500  -17.9900
            11  C1a C    24.9200  -24.9900
            12  O5x O    21.4200  -21.4200
            13  C1a C    27.7900  -17.7100
            14  C8y C    27.9300  -20.7200
            15  C8y C    27.9300  -22.1200
            16  C5x C    26.6000  -22.5400
            17  O2x O    26.6000  -20.3000
            18  C8y C    29.1424  -22.8200
            19  C8x C    30.3549  -22.1200
            20  C8y C    30.3549  -20.7200
            21  C8x C    29.1424  -20.0200
            22  O5x O    26.6000  -23.9400
            23  O1a O    29.1424  -24.2200
            24  C1a C    31.5673  -20.0200
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    8  12 2
            12    6   8 1
            13    9  13 1
            14   14  15 1
            15   15  16 1
            16    1  16 1 #Down
            17    1  17 1 #Up
            18   14  17 1
            19   15  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   14  21 2
            24   16  22 2
            25   18  23 1
            26   20  24 1
///
ENTRY       C03042                      Compound
NAME        (R)-2-Hydroxystearate
FORMULA     C18H36O3
MASS        300.2664
REACTION    R03021
ENZYME      1.1.1.98
DBLINKS     CAS: 629-22-1
            PubChem: 5945
            ChEBI: 15913
            LipidBank: DFA0320
            NIKKAJI: J95.427F
ATOM        21
            1   C1b C    23.3026  -14.4032
            2   C1b C    24.5123  -15.1045
            3   C1b C    22.0930  -15.1045
            4   C1b C    25.7282  -14.4032
            5   C1b C    20.8770  -14.4032
            6   C1c C    26.9379  -15.1045
            7   C1b C    19.6674  -15.1045
            8   C6a C    28.1473  -14.4032
            9   O1a O    26.9379  -16.5008
            10  C1b C    18.4514  -14.4032
            11  O6a O    29.3569  -15.1045
            12  O6a O    28.1473  -13.0006
            13  C1b C    17.2418  -15.1045
            14  C1b C    16.0322  -14.4032
            15  C1b C    14.8162  -15.1045
            16  C1b C    13.6066  -14.4032
            17  C1b C    12.3972  -15.1045
            18  C1b C    11.1810  -14.4032
            19  C1b C     9.9716  -15.1045
            20  C1b C     8.7619  -14.4032
            21  C1a C     7.5460  -15.1045
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 1 #Down
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       C03043                      Compound
NAME        (R)-6-Hydroxynicotine
FORMULA     C10H14N2O
MASS        178.1106
REACTION    R07170 R07946
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      1.5.3.6         1.5.99.4
DBLINKS     PubChem: 5946
            ChEBI: 18226
            3DMET: B01624
            NIKKAJI: J2.226.867H
ATOM        13
            1   C1y C     5.1570  -11.7594
            2   C8y C     4.5189  -12.2513
            3   N1y N     5.9277  -11.9898
            4   C1x C     5.1426  -10.9224
            5   C8x C     3.8102  -11.8504
            6   C8x C     4.5189  -13.0641
            7   C1x C     6.3776  -11.3233
            8   C1a C     6.4301  -12.9730
            9   C1x C     5.8960  -10.6919
            10  C8x C     3.1161  -12.2513
            11  N5x N     3.8102  -13.4719
            12  C8y C     3.1161  -13.0641
            13  O1a O     2.4185  -13.4581
BOND        14
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11   10  12 1
            12   12  13 1
            13    7   9 1
            14   11  12 2
///
ENTRY       C03044                      Compound
NAME        (R,R)-Butane-2,3-diol;
            (R,R)-2,3-Butanediol;
            (R,R)-2,3-Butylene glycol
FORMULA     C4H10O2
MASS        90.0681
REACTION    R02946
PATHWAY     ko00650  Butanoate metabolism
ENZYME      1.1.1.4
DBLINKS     CAS: 24347-58-8
            PubChem: 5947
            ChEBI: 16982
            PDB-CCD: BU3
            3DMET: B01625
            NIKKAJI: J9.308D
ATOM        6
            1   C1c C    17.8054  -14.4226
            2   C1c C    19.0146  -15.1174
            3   C1a C    16.5894  -15.1174
            4   O1a O    17.8054  -13.0203
            5   C1a C    20.2306  -14.4226
            6   O1a O    19.0146  -16.5197
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
///
ENTRY       C03045                      Compound
NAME        (S)-2-Hydroxystearate
FORMULA     C18H36O3
MASS        300.2664
REACTION    R03022
ENZYME      1.1.1.99
DBLINKS     PubChem: 5948
            ChEBI: 18129
            LipidBank: DFA0320
            NIKKAJI: J152.415A
ATOM        21
            1   C1b C    23.3026  -14.4032
            2   C1b C    24.5123  -15.1045
            3   C1b C    22.0930  -15.1045
            4   C1b C    25.7282  -14.4032
            5   C1b C    20.8770  -14.4032
            6   C1c C    26.9379  -15.1045
            7   C1b C    19.6674  -15.1045
            8   C6a C    28.1473  -14.4032
            9   O1a O    26.9379  -16.5008
            10  C1b C    18.4514  -14.4032
            11  O6a O    29.3569  -15.1045
            12  O6a O    28.1473  -13.0006
            13  C1b C    17.2418  -15.1045
            14  C1b C    16.0322  -14.4032
            15  C1b C    14.8162  -15.1045
            16  C1b C    13.6066  -14.4032
            17  C1b C    12.3972  -15.1045
            18  C1b C    11.1810  -14.4032
            19  C1b C     9.9716  -15.1045
            20  C1b C     8.7619  -14.4032
            21  C1a C     7.5460  -15.1045
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 1 #Up
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       C03046                      Compound
NAME        (S,S)-Butane-2,3-diol;
            (S,S)-2,3-Butanediol;
            (S,S)-2,3-Butylene glycol
FORMULA     C4H10O2
MASS        90.0681
REACTION    R02344 R03707
PATHWAY     ko00650  Butanoate metabolism
ENZYME      1.1.1.76
DBLINKS     CAS: 19132-06-0
            PubChem: 5949
            ChEBI: 16812
            3DMET: B01626
            NIKKAJI: J208.152K
ATOM        6
            1   C1c C    17.8054  -14.4226
            2   C1c C    19.0146  -15.1174
            3   C1a C    16.5894  -15.1174
            4   O1a O    17.8054  -13.1603
            5   C1a C    20.2306  -14.4226
            6   O1a O    19.0146  -16.5197
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
///
ENTRY       C03047                      Compound
NAME        1,4-Diguanidinobutane
FORMULA     C6H16N6
MASS        172.1436
REACTION    R01418
ENZYME      3.5.3.20
DBLINKS     PubChem: 5950
            ChEBI: 16652
            3DMET: B00530
            NIKKAJI: J11.566E
ATOM        12
            1   C2c C    21.4417  -16.5207
            2   N1b N    21.4417  -15.1176
            3   N1a N    20.2251  -17.2159
            4   N2a N    22.6583  -17.2159
            5   C1b C    20.2317  -14.4224
            6   C1b C    19.0150  -15.1176
            7   C1b C    17.8050  -14.4224
            8   C1b C    16.5883  -15.1176
            9   N1b N    15.3783  -14.4224
            10  C2c C    15.3783  -13.0193
            11  N1a N    16.5949  -12.3241
            12  N2a N    14.1617  -12.3241
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C03049                      Compound
NAME        13-Hydroxydocosanoic acid;
            13-Hydroxydocosanoate
FORMULA     C22H44O3
MASS        356.329
REMARK
REACTION    R04127
ENZYME      2.4.1.158
DBLINKS     PubChem: 5952
            ChEBI: 11320 17314
            3DMET: B04877
            NIKKAJI: J297.187I
ATOM        25
            1   C1b C    24.4773  -13.7471
            2   C1c C    23.2669  -13.0451
            3   C1b C    24.4773  -15.1508
            4   C1b C    22.0563  -13.7471
            5   O1a O    23.2669  -11.6478
            6   C1b C    23.2669  -15.8462
            7   C1b C    20.8393  -13.0451
            8   C1b C    22.0563  -15.1508
            9   C1b C    19.6287  -13.7471
            10  C1b C    20.8393  -15.8462
            11  C1b C    18.4181  -13.0451
            12  C1b C    19.6287  -15.1508
            13  C1b C    17.2011  -13.7471
            14  C1b C    18.4181  -15.8462
            15  C1b C    15.9905  -13.0451
            16  C1b C    17.2011  -15.1508
            17  C1b C    14.7735  -13.7471
            18  C1b C    15.9905  -15.8462
            19  C1b C    13.5629  -13.0451
            20  C1b C    14.7735  -15.1508
            21  C1a C    12.3523  -13.7471
            22  C1b C    13.5629  -15.8462
            23  C6a C    13.5629  -17.2499
            24  O6a O    12.3459  -17.9453
            25  O6a O    14.7799  -17.9453
BOND        24
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
///
ENTRY       C03050                      Compound
NAME        16beta-Hydroxysteroid
FORMULA     C19H32O2
MASS        292.2402
COMMENT     generic compound in reaction hierarchy
REACTION    R03228
ENZYME      5.1.99.2
DBLINKS     PubChem: 5953
            ChEBI: 17354
            NIKKAJI: J2.740.495B
ATOM        21
            1   C1y C     0.4379   -0.2345
            2   C1y C    -0.2241    0.1448
            3   C1y C     1.1035    0.1517
            4   C1x C     0.4517   -1.0172
            5   C1z C    -0.8828   -0.2414
            6   C1x C    -0.2172    0.9552
            7   C1z C     1.1035    0.9207
            8   C1x C     1.8310   -0.0828
            9   C1x C    -0.2207   -1.3793
            10  C1y C    -0.8828   -1.0000
            11  C1x C    -1.5414    0.1345
            12  C1a C    -0.8793    0.4724
            13  C1x C     0.4345    1.3000
            14  C1x C     1.8379    1.1552
            15  C1a C     1.1000    1.6724
            16  C1y C     2.2793    0.5276
            17  C1x C    -1.5414   -1.3828
            18  C1x C    -2.1897   -0.2414
            19  O1a O     3.0310    0.5207
            20  C1y C    -2.1897   -1.0000
            21  O1a O    -2.8414   -1.3724
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   16  19 1 #Up
            19   17  20 1
            20   20  21 1
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
///
ENTRY       C03051                      Compound
NAME        17beta-Hydroxysteroid
FORMULA     C19H32O2
MASS        292.2402
DBLINKS     PubChem: 5954
            ChEBI: 35343
            NIKKAJI: J2.740.496K
ATOM        21
            1   C1y C     0.4828   -0.3000
            2   C1y C    -0.1793    0.0793
            3   C1y C     1.1483    0.0862
            4   C1x C     0.4966   -1.0828
            5   C1z C    -0.8379   -0.3034
            6   C1x C    -0.1690    0.8897
            7   C1z C     1.1517    0.8552
            8   C1x C     1.8759   -0.1483
            9   C1x C    -0.1759   -1.4448
            10  C1y C    -0.8379   -1.0621
            11  C1x C    -1.4966    0.0690
            12  C1a C    -0.8310    0.4069
            13  C1x C     0.4793    1.2379
            14  C1y C     1.8828    1.0897
            15  C1a C     1.1483    1.6069
            16  C1x C     2.3276    0.4655
            17  C1x C    -1.4966   -1.4448
            18  C1x C    -2.1448   -0.3034
            19  O1a O     2.1207    1.8000
            20  C1y C    -2.1448   -1.0621
            21  O1a O    -2.7966   -1.4345
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 1
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
///
ENTRY       C03052                      Compound
NAME        2,3-Dihydrogossypetin
FORMULA     C15H12O8
MASS        320.0532
REACTION    R03637 R03638
ENZYME      1.14.13.19
DBLINKS     PubChem: 5955
            ChEBI: 16965
            NIKKAJI: J2.740.498G
ATOM        23
            1   C8y C    15.2094  -15.9347
            2   C8y C    15.2094  -15.1390
            3   C5x C    15.9462  -16.3307
            4   C8y C    14.4637  -16.3307
            5   O2x O    15.9462  -14.7389
            6   C8y C    14.4637  -14.7389
            7   C1y C    16.6871  -15.9347
            8   O5x O    15.9462  -17.1263
            9   C8x C    13.7281  -15.9347
            10  O1a O    14.4637  -17.1263
            11  C1y C    16.6871  -15.1390
            12  C8y C    13.7281  -15.1390
            13  O1a O    17.4329  -16.3307
            14  C8y C    17.4329  -14.7389
            15  O1a O    12.9825  -14.7389
            16  C8x C    17.4281  -13.9433
            17  C8x C    18.1643  -15.1390
            18  C8y C    18.1643  -13.5568
            19  C8x C    18.9058  -14.7443
            20  C8y C    18.9058  -13.9433
            21  O1a O    18.1643  -12.7555
            22  O1a O    19.6425  -13.5568
            23  O1a O    14.4583  -13.8917
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 2
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22    7  11 1
            23    9  12 1
            24   19  20 2
            25    6  23 1
///
ENTRY       C03056                      Compound
NAME        2,6-Dihydroxypyridine
FORMULA     C5H5NO2
MASS        111.032
REACTION    R04130 R07515
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      1.14.13.10      3.7.1.-
DBLINKS     CAS: 626-06-2
            PubChem: 5956
            ChEBI: 17681
            3DMET: B00531
            NIKKAJI: J58.008B
ATOM        8
            1   N5x N    18.4037  -16.1815
            2   C8y C    17.2015  -15.4718
            3   C8y C    19.6250  -15.4718
            4   C8x C    17.2015  -14.0648
            5   O1a O    15.9928  -16.1624
            6   C8x C    19.6250  -14.0648
            7   O1a O    20.8272  -16.1687
            8   C8x C    18.4037  -13.3679
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     6   8 1
///
ENTRY       C03057                      Compound
NAME        2-Carboxybenzaldehyde;
            Phthalaldehydic acid;
            o-Formylbenzoic acid;
            2-Formylbenzoic acid
FORMULA     C8H6O3
MASS        150.0317
REACTION    R03465 R05643 R07713
PATHWAY     ko00626  Naphthalene and anthracene degradation
ENZYME      1.2.1.-         4.1.2.34
DBLINKS     CAS: 119-67-5
            PubChem: 5957
            ChEBI: 17605
            3DMET: B00532
            NIKKAJI: J95.028I
ATOM        11
            1   C8y C    19.0513  -15.1235
            2   C8y C    17.8282  -14.4255
            3   C8x C    19.0513  -16.5326
            4   C4a C    20.1854  -14.4255
            5   C8x C    16.6241  -15.1235
            6   C6a C    17.8217  -12.9658
            7   C8x C    17.8282  -17.2433
            8   O4a O    20.1789  -13.1694
            9   C8x C    16.6241  -16.5326
            10  O6a O    19.0320  -12.2676
            11  O6a O    16.6113  -12.2741
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7   9 2
///
ENTRY       C03058                      Compound
NAME        2-Hydroxyglutaryl-CoA
FORMULA     C26H42N7O20P3S
MASS        897.1418
REACTION    R03937 R04000
PATHWAY     ko00650  Butanoate metabolism
ENZYME      2.8.3.12        4.2.1.-
DBLINKS     PubChem: 5958
            ChEBI: 28578
            3DMET: B04878
            NIKKAJI: J1.907.425K
ATOM        57
            1   N4y N     0.0000    2.0552
            2   C1y C    -0.6310    1.8862
            3   C8y C     0.5103    1.6483
            4   C8x C     0.2345    2.6655
            5   O2x O    -1.1586    2.2724
            6   C1y C    -0.8276    1.2793
            7   C8y C     1.0621    2.0035
            8   N5x N     0.5483    0.9966
            9   N5x N     0.8897    2.6345
            10  C1y C    -1.6897    1.8966
            11  C1y C    -1.4862    1.2793
            12  O1a O    -0.4379    0.7552
            13  C8y C     1.6448    1.7138
            14  C8x C     1.1345    0.7000
            15  C1b C    -2.2966    2.0862
            16  O2b O    -1.8103    0.8138
            17  N5x N     1.6828    1.0621
            18  N1a N     2.2103    2.0414
            19  O2b O    -3.1759    1.6690
            20  P1b P    -2.5000    0.8207
            21  P1b P    -4.2621    1.2034
            22  O1c O    -3.1345    0.8034
            23  O1c O    -2.5035    0.1690
            24  O1c O    -2.5552    1.5241
            25  O2c O    -4.2621   -0.1069
            26  O1c O    -4.2724    1.8414
            27  O1c O    -4.9138    1.2103
            28  P1b P    -4.2621   -1.4448
            29  O2b O    -3.5586   -1.4448
            30  O1c O    -4.2690   -2.1517
            31  O1c O    -4.9069   -1.4448
            32  C1b C    -2.9517   -1.0897
            33  C1d C    -2.3448   -1.4414
            34  C1c C    -1.7345   -1.0862
            35  C1a C    -2.3414   -2.1483
            36  C1a C    -2.3483   -0.7379
            37  C5a C    -1.1655   -1.4138
            38  O1a O    -1.7379   -0.3828
            39  N1b N    -0.5586   -1.0586
            40  O5a O    -1.1690   -2.1172
            41  C1b C     0.0483   -1.4103
            42  C1b C     0.6552   -1.0552
            43  C5a C     1.2655   -1.4069
            44  N1b N     1.8759   -1.0517
            45  O5a O     1.2621   -2.1103
            46  C1b C     2.4862   -1.4034
            47  C1b C     3.0931   -1.0483
            48  S2a S     3.7000   -1.4000
            49  C5a C     4.3069   -1.0448
            50  C1c C     4.9172   -1.3966
            51  O5a O     4.3035   -0.3379
            52  C1b C     5.5241   -1.0414
            53  O1a O     4.9172   -2.1069
            54  C1b C     6.1310   -1.3931
            55  C6a C     6.7483   -1.0379
            56  O6a O     7.3621   -1.3931
            57  O6a O     6.7483   -0.3276
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   54  55 1
            55   55  56 1
            56   55  57 2
            57    7   9 1
            58   10  11 1
            59   14  17 1
///
ENTRY       C03059                      Compound
NAME        2-Hydroxymethylserine
FORMULA     C4H9NO4
MASS        135.0532
DBLINKS     PubChem: 5959
            NIKKAJI: J1.292.679K
ATOM        9
            1   C1d C    18.4036  -15.1087
            2   C6a C    19.6282  -14.4126
            3   C1b C    17.1918  -14.4126
            4   C1b C    18.4036  -13.7036
            5   N1a N    18.4036  -16.5204
            6   O6a O    20.8401  -15.1153
            7   O6a O    19.6282  -13.0204
            8   O1a O    15.9928  -15.1087
            9   O1a O    17.1918  -13.0075
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
///
ENTRY       C03061                      Compound
NAME        2-Methylhomogentisate
DBLINKS     PubChem: 5961
///
ENTRY       C03062                      Compound
NAME        2-O-Caffeoylglucarate
FORMULA     C15H16O11
MASS        372.0693
REACTION    R02998
ENZYME      2.3.1.98
DBLINKS     PubChem: 5962
            ChEBI: 17470
            NIKKAJI: J2.740.499E
ATOM        26
            1   O7a O     2.4025   -6.8772
            2   C7a C     3.1169   -7.2909
            3   C2b C     3.8349   -6.8772
            4   O6a O     3.1169   -8.1193
            5   C2b C     4.5529   -7.2909
            6   C8y C     5.2674   -6.8772
            7   C8x C     5.2674   -6.0488
            8   C8x C     5.9888   -7.2909
            9   C8y C     5.9888   -5.6309
            10  C8x C     6.7026   -6.8772
            11  C8y C     6.7026   -6.0488
            12  O1a O     5.9888   -4.8026
            13  O1a O     7.4206   -5.6309
            14  C1c C     1.5723   -7.7116
            15  C1c C     1.5723   -8.5384
            16  C1c C     1.5689   -6.8801
            17  O1a O     0.7456   -7.7151
            18  C1c C     1.5758   -9.3699
            19  O1a O     2.4031   -8.5349
            20  C6a C     1.5689   -6.0533
            21  C6a C     1.5758  -10.1967
            22  O1a O     2.4073   -9.3699
            23  O6a O     0.8462   -5.6392
            24  O6a O     2.2837   -5.6358
            25  O6a O     2.2983  -10.6066
            26  O6a O     0.8608  -10.6100
BOND        26
            1    10  11 1
            2     1   2 1
            3     2   3 1
            4     2   4 2
            5     3   5 2
            6     5   6 1
            7     6   7 2
            8     6   8 1
            9     7   9 1
            10    8  10 2
            11    9  11 2
            12    9  12 1
            13   11  13 1
            14   14  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   16   1 1
            21   18  21 1
            22   18  22 1
            23   20  23 2
            24   20  24 1
            25   21  25 2
            26   21  26 1
///
ENTRY       C03063                      Compound
NAME        2-Oxohept-3-enedioate;
            2-Oxohept-3-ene-1,7-dioate
FORMULA     C7H8O5
MASS        172.0372
REACTION    R04131 R04132 R04133 R04134
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      4.1.1.68        4.2.1.-         5.3.3.-
DBLINKS     PubChem: 5963
            ChEBI: 1254
            3DMET: B00533
            NIKKAJI: J2.368.403I
ATOM        12
            1   C2b C    26.3244  -21.7910
            2   C2b C    25.1078  -21.0891
            3   C5a C    26.3303  -23.1891
            4   C1b C    23.8970  -21.7970
            5   C6a C    27.5469  -23.8851
            6   O5a O    25.1195  -23.8910
            7   C1b C    22.6802  -21.1008
            8   O6a O    27.5528  -25.2832
            9   O6a O    28.7577  -23.1832
            10  C6a C    21.4696  -21.8027
            11  O6a O    20.2587  -21.1067
            12  O6a O    21.4753  -23.2008
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C03064                      Compound
NAME        3-Dehydro-L-threonate
FORMULA     C4H6O5
MASS        134.0215
REACTION    R03733
PATHWAY     ko00053  Ascorbate and aldarate metabolism
ENZYME      1.1.1.129
DBLINKS     PubChem: 5964
            ChEBI: 16943
            3DMET: B01627
            NIKKAJI: J2.740.512F
ATOM        9
            1   C1c C    -0.2379   -0.3207
            2   C5a C     0.4759    0.0931
            3   C6a C    -0.9517    0.0931
            4   O1a O    -0.2379   -1.1448
            5   C1b C     1.1897   -0.3207
            6   O5a O     0.4759    0.9172
            7   O6a O    -1.6655   -0.3207
            8   O6a O    -0.9517    0.9172
            9   O1a O     1.9069    0.0931
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     5   9 1
///
ENTRY       C03065                      Compound
NAME        3-Guanidinopropanoate
FORMULA     C4H9N3O2
MASS        131.0695
REACTION    R00913
ENZYME      3.5.3.17
DBLINKS     PubChem: 5965
            ChEBI: 15968
            3DMET: B00534
            NIKKAJI: J193.824J
ATOM        9
            1   C6a C    20.8344  -14.4200
            2   C1b C    19.6190  -13.7190
            3   O6a O    20.8344  -15.8918
            4   O6a O    22.0434  -13.7190
            5   C1b C    18.4100  -14.4200
            6   N1b N    17.2010  -13.7190
            7   C2c C    15.9856  -14.4200
            8   N1a N    14.7766  -13.7190
            9   N2a N    15.9920  -15.8918
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C03066                      Compound
NAME        3-Hydroxy-L-glutamate;
            3-Hydroxy-L-glutamic acid
FORMULA     C5H9NO5
MASS        163.0481
REACTION    R04135
ENZYME      4.1.1.16
DBLINKS     PubChem: 5966
            ChEBI: 32809
            NIKKAJI: J94.840C
ATOM        11
            1   C1c C    18.4284  -14.6874
            2   C1c C    19.5718  -15.4605
            3   C1b C    17.1252  -15.1539
            4   O1a O    18.3838  -13.1607
            5   C6a C    20.8621  -15.0005
            6   N1a N    19.6165  -16.8849
            7   C6a C    16.2563  -14.0742
            8   O6a O    21.9992  -15.7990
            9   O6a O    20.8621  -13.7035
            10  O6a O    14.9021  -14.3106
            11  O6a O    16.7419  -12.7647
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10    7  11 2
///
ENTRY       C03067                      Compound
NAME        3-Hydroxybenzaldehyde
FORMULA     C7H6O2
MASS        122.0368
REACTION    R04136 R07666 R07667
PATHWAY     ko00622  Toluene and xylene degradation
ENZYME      1.1.1.97        1.2.1.7         1.2.1.28        1.2.1.64
DBLINKS     CAS: 100-83-4
            PubChem: 5967
            ChEBI: 16207
            3DMET: B00535
            NIKKAJI: J43.313F
ATOM        9
            1   C8y C    17.7907  -14.4030
            2   C8x C    19.0121  -15.0937
            3   C8x C    16.5885  -15.0937
            4   C4a C    17.7907  -13.0090
            5   C8y C    19.0121  -16.5006
            6   C8x C    16.5885  -16.5006
            7   O4a O    18.9930  -12.3119
            8   C8x C    17.7907  -17.2104
            9   O1a O    20.2271  -17.2041
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     6   8 2
///
ENTRY       C03068                      Compound
NAME        3-Hydroxyhexobarbital
FORMULA     C12H16N2O4
MASS        252.111
DBLINKS     PubChem: 5968
            ChEBI: 1543
            NIKKAJI: J854.976A
ATOM        18
            1   C1z C    18.4163  -14.4194
            2   C2y C    19.6247  -13.7124
            3   C5x C    18.4163  -15.8333
            4   C5x C    17.1888  -13.7188
            5   C1a C    19.6761  -14.9271
            6   C1x C    20.8395  -14.4128
            7   C2x C    19.6247  -12.3241
            8   N1y N    17.1888  -16.5467
            9   O5x O    19.6247  -16.5273
            10  N1y N    15.9805  -14.4194
            11  O5x O    17.2525  -12.4577
            12  C1x C    22.0541  -13.7188
            13  C1x C    20.8266  -11.6171
            14  C5x C    15.9805  -15.8333
            15  C1a C    17.2525  -17.9412
            16  O1b O    14.6959  -13.6488
            17  C1x C    22.0413  -12.3112
            18  O5x O    14.7659  -16.5273
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   10  14 1
            19   13  17 1
///
ENTRY       C03069                      Compound
NAME        3-Methylcrotonyl-CoA;
            3-Methylbut-2-enoyl-CoA;
            3-Methylcrotonoyl-CoA;
            Dimethylacryloyl-CoA
FORMULA     C26H42N7O17P3S
MASS        849.1571
REACTION    R04095 R04096 R04137 R04138 R08095
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko00281  Geraniol degradation
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.99.3        1.3.99.10       2.3.1.16        4.2.1.17
            6.4.1.4
DBLINKS     PubChem: 5969
            ChEBI: 15486
            3DMET: B04879
            NIKKAJI: J1.710.034C
ATOM        54
            1   N4y N     0.4138    2.1897
            2   C1y C    -0.2828    2.0035
            3   C8y C     0.9828    1.7379
            4   C8x C     0.6793    2.8655
            5   O2x O    -0.8690    2.4310
            6   C1y C    -0.5000    1.3276
            7   C8y C     1.5966    2.1310
            8   N5x N     1.0241    1.0138
            9   N5x N     1.4034    2.8310
            10  C1y C    -1.4586    2.0138
            11  C1y C    -1.2345    1.3276
            12  O1a O    -0.0690    0.7448
            13  C8y C     2.2448    1.8103
            14  C8x C     1.6759    0.6828
            15  C1b C    -2.1345    2.2241
            16  O2b O    -1.5966    0.8103
            17  N5x N     2.2828    1.0862
            18  N1a N     2.8690    2.1724
            19  O2b O    -3.1103    1.7586
            20  P1b P    -2.3586    0.8172
            21  P1b P    -4.3172    1.2448
            22  O1c O    -3.0655    0.8000
            23  O1c O    -2.3655    0.0931
            24  O1c O    -2.4207    1.6000
            25  O2c O    -4.3172   -0.2138
            26  O1c O    -4.3276    1.9483
            27  O1c O    -5.0379    1.2517
            28  P1b P    -4.3172   -1.7000
            29  O2b O    -3.5345   -1.7000
            30  O1c O    -4.3207   -2.4828
            31  O1c O    -5.0345   -1.7000
            32  C1b C    -2.8621   -1.3035
            33  C1d C    -2.1862   -1.6965
            34  C1c C    -1.5069   -1.3000
            35  C1a C    -2.1862   -2.4759
            36  C1a C    -2.1897   -0.9138
            37  C5a C    -0.8793   -1.6621
            38  O1a O    -1.5138   -0.5172
            39  N1b N    -0.2034   -1.2690
            40  O5a O    -0.8828   -2.4448
            41  C1b C     0.4724   -1.6586
            42  C1b C     1.1448   -1.2655
            43  C5a C     1.8207   -1.6552
            44  N1b N     2.5000   -1.2586
            45  O5a O     1.8172   -2.4379
            46  C1b C     3.1759   -1.6517
            47  C1b C     3.8517   -1.2552
            48  S2a S     4.5276   -1.6483
            49  C5a C     5.2000   -1.2517
            50  C2b C     5.8759   -1.6448
            51  O5a O     5.1966   -0.4690
            52  C2c C     6.5517   -1.2483
            53  C1a C     7.2379   -1.6379
            54  C1a C     6.5448   -0.4586
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   52  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C03070                      Compound
NAME        3-Oxo-5beta-cholanate
FORMULA     C24H38O3
MASS        374.2821
REMARK
REACTION    R04139
ENZYME      1.1.1.52
DBLINKS     PubChem: 5970
            ChEBI: 17639
            LipidBank: BBA0127
            3DMET: B01628
            NIKKAJI: J39.835G
ATOM        27
            1   C1y C     0.4414   -0.4724
            2   C1y C    -0.2241   -0.8621
            3   C1z C     0.4448    0.2966
            4   C1x C     1.7724   -0.4759
            5   C1y C    -0.8862   -0.4793
            6   C1x C    -0.2172   -1.6276
            7   C1y C     1.1103    0.6793
            8   C1x C    -0.2276    0.6759
            9   C1a C     0.4414    1.0483
            10  C1x C     1.7759    0.2897
            11  C1z C    -1.5448   -0.8655
            12  C1x C    -0.8931    0.2897
            13  C1x C    -0.8793   -2.0035
            14  C1c C     1.1138    1.4310
            15  C1y C    -1.5448   -1.6241
            16  C1x C    -2.2000   -0.4897
            17  C1a C    -1.5517   -0.1138
            18  C1b C     1.7655    1.8035
            19  C1a C     0.4655    1.8069
            20  C1x C    -2.2000   -2.0069
            21  C1x C    -2.8517   -0.8655
            22  C1b C     2.4138    1.4241
            23  C5x C    -2.8517   -1.6241
            24  C6a C     3.0621    1.7966
            25  O5x O    -3.5034   -1.9966
            26  O6a O     3.7103    1.4172
            27  O6a O     3.0621    2.5483
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 2
            25   24  26 1
            26   24  27 2
            27    7  10 1
            28    8  12 1
            29   13  15 1
            30   21  23 1
///
ENTRY       C03071                      Compound
NAME        3-aci-Nitropropanoate;
            3-aci-Nitropropionic acid
FORMULA     C3H5NO4
MASS        119.0219
REACTION    R01609
ENZYME      1.7.3.5
DBLINKS     PubChem: 5971
            ChEBI: 16775
            NIKKAJI: J2.740.517G
ATOM        8
            1   C6a C    23.9394  -16.5210
            2   C1b C    22.7284  -15.8190
            3   O6a O    25.1503  -15.8190
            4   O6a O    23.9394  -17.9191
            5   C2b C    21.5116  -16.5210
            6   N2b N    20.3006  -15.8190 #+
            7   O3a O    20.3006  -14.4209 #-
            8   O1b O    19.0897  -16.5210
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 2
            6     6   7 1
            7     6   8 1
///
ENTRY       C03072                      Compound
NAME        3alpha-Hydroxysteroid
FORMULA     C19H32O
MASS        276.2453
DBLINKS     PubChem: 5972
            ChEBI: 35347
            NIKKAJI: J2.740.518E
ATOM        20
            1   C1y C    -0.0724    0.1655
            2   C1y C     0.5897   -0.2172
            3   C1z C    -0.7310   -0.2207
            4   C1x C    -0.0793    0.9483
            5   C1y C     1.2552    0.1724
            6   C1x C     0.5793   -1.0310
            7   C1y C    -0.7310   -0.9793
            8   C1x C    -1.3862    0.1552
            9   C1a C    -0.7276    0.6552
            10  C1x C     0.5862    1.3207
            11  C1z C     1.2586    0.9414
            12  C1x C     1.9828   -0.0621
            13  C1x C    -0.0690   -1.3586
            14  C1x C    -1.3862   -1.3621
            15  C1x C    -2.0379   -0.2207
            16  C1x C     1.9897    1.1759
            17  C1a C     1.2724    1.7000
            18  C1x C     2.4345    0.5483
            19  C1y C    -2.0379   -0.9793
            20  O1a O    -2.6897   -1.3517
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 1 #Down
            20    7  13 1
            21   10  11 1
            22   15  19 1
            23   16  18 1
///
ENTRY       C03074                      Compound
NAME        4'-O-Methylisoflavone
FORMULA     C16H12O3
MASS        252.0786
COMMENT     generic compound in reaction hierarchy
REACTION    R07331
ENZYME      2.1.1.46
DBLINKS     PubChem: 5973
            ChEBI: 18088
            NIKKAJI: J393.983I
ATOM        19
            1   C8y C    25.4100  -19.6700
            2   C8y C    26.5300  -20.3700
            3   C8y C    24.1500  -20.3700
            4   C8x C    25.4100  -18.2700
            5   C8x C    27.7200  -19.7400
            6   C8x C    26.5300  -21.7700
            7   C8y C    22.9600  -19.6700
            8   O5x O    24.1500  -21.7700
            9   O2x O    24.1500  -17.5700
            10  C8x C    28.9100  -20.3700
            11  C8x C    27.6500  -22.4700
            12  C8y C    22.9600  -18.2700
            13  C8x C    21.7000  -20.3700
            14  C8y C    28.9100  -21.8400
            15  C8x C    21.7000  -17.5700
            16  C8x C    20.5100  -19.6700
            17  O2a O    30.1000  -22.5400
            18  C8x C    20.5100  -18.2700
            19  C1a C    31.2900  -21.8400
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    7  13 1
            13   10  14 2
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 2
            18   17  19 1
            19    9  12 1
            20   11  14 1
            21   16  18 1
///
ENTRY       C03076                      Compound
NAME        4-Bromophenylacetate;
            4-Bromophenylacetic acid
FORMULA     C8H7BrO2
MASS        213.9629
DBLINKS     CAS: 1878-68-8
            PubChem: 5974
            NIKKAJI: J79.192J
ATOM        11
            1   C8y C    19.0641  -15.1562
            2   C8x C    17.8541  -14.4482
            3   C8x C    20.2808  -14.4611
            4   C1b C    19.0512  -16.5530
            5   C8x C    17.8605  -13.0514
            6   C8x C    20.2871  -13.0643
            7   C6a C    17.8347  -17.2416
            8   C8y C    19.0770  -12.3562
            9   O6a O    16.6246  -16.5401
            10  O6a O    17.8284  -18.7150
            11  X   Br   19.1341  -11.0231
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 2
///
ENTRY       C03077                      Compound
NAME        4-Chlorophenylacetate;
            4-Chlorophenylacetic acid
FORMULA     C8H7ClO2
MASS        170.0135
REACTION    R03306 R04140 R05473 R05474 R08971
PATHWAY     ko00350  Tyrosine metabolism
            ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
ENZYME      1.14.12.9       3.5.5.5
DBLINKS     CAS: 1878-66-6
            PubChem: 5975
            ChEBI: 30749
            3DMET: B00536
            NIKKAJI: J7.798D
ATOM        11
            1   C8y C    28.8111  -16.2269
            2   C8x C    28.8111  -17.6246
            3   C8x C    27.6005  -15.5251
            4   C1b C    30.0217  -15.5309
            5   C8x C    27.6005  -18.3264
            6   C8x C    26.3841  -16.2269
            7   C6a C    31.2323  -16.2269
            8   C8y C    26.3841  -17.6246
            9   O6a O    32.4487  -15.5309
            10  O6a O    31.2323  -17.6305
            11  X   Cl   25.1735  -18.3264
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 2
///
ENTRY       C03078                      Compound
NAME        4-Guanidinobutanamide
FORMULA     C5H12N4O
MASS        144.1011
REACTION    R00559 R03180
PATHWAY     ko00330  Arginine and proline metabolism
ENZYME      1.13.12.1       3.5.1.4
DBLINKS     PubChem: 5976
            ChEBI: 18062
            3DMET: B00537
            NIKKAJI: J9.619I
ATOM        10
            1   C5a C    21.7053  -15.2048
            2   C1b C    20.5623  -14.5482
            3   N1a N    22.8542  -14.5482
            4   O5a O    21.7053  -16.5300
            5   C1b C    19.4193  -15.2048
            6   C1b C    18.2704  -14.5482
            7   N1b N    16.4952  -15.1561
            8   C2c C    15.2124  -14.4449
            9   N1a N    14.0635  -15.1015
            10  N2a N    15.2124  -13.1195
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C03079                      Compound
NAME        4-Hydroxy-L-glutamate;
            4-Hydroxy-L-glutamic acid
FORMULA     C5H9NO5
MASS        163.0481
REACTION    R03266
ENZYME      2.6.1.23
DBLINKS     PubChem: 5977
            ChEBI: 32811
            NIKKAJI: J38.135G
ATOM        11
            1   C1c C    19.5289  -15.3674
            2   C6a C    20.8279  -14.9043
            3   C1b C    18.3779  -14.5892
            4   N1a N    19.5226  -16.8527
            5   O6a O    21.9724  -15.7081
            6   O6a O    20.8279  -13.5283
            7   C1c C    17.0660  -15.0586
            8   C6a C    16.1914  -13.9719
            9   O1a O    16.6931  -16.4025
            10  O6a O    14.8282  -14.2033
            11  O6a O    16.6802  -12.6537
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
///
ENTRY       C03080                      Compound
NAME        4-Hydroxyhydratropate
FORMULA     C9H10O3
MASS        166.063
DBLINKS     PubChem: 5978
            NIKKAJI: J298.536E
ATOM        12
            1   C1c C    17.8224  -12.9833
            2   C8y C    17.8287  -14.3805
            3   C6a C    19.0273  -12.2849
            4   C1a C    16.6175  -12.2912
            5   C8x C    16.6240  -15.0728
            6   C8x C    19.0530  -15.0728
            7   O6a O    20.2386  -12.9770
            8   O6a O    19.0273  -10.8876
            9   C8x C    16.6240  -16.4827
            10  C8x C    19.0530  -16.4827
            11  C8y C    17.8287  -17.2005
            12  O1a O    17.8224  -18.5913
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     6  10 2
            10    9  11 2
            11   11  12 1
            12   10  11 1
///
ENTRY       C03081                      Compound
NAME        4-Methylumbelliferone;
            Hymecromone
FORMULA     C10H8O3
MASS        176.0473
REMARK      Same as: D00170
REACTION    R04141
ENZYME      3.1.1.56
DBLINKS     CAS: 90-33-5
            PubChem: 5979
            ChEBI: 17224
            PDB-CCD: 4MU
            3DMET: B00538
            NIKKAJI: J3.914D
ATOM        13
            1   C8y C    18.4511  -13.3598
            2   C8y C    18.4511  -14.7743
            3   O7x O    19.6561  -12.6612
            4   C8x C    17.2344  -12.6787
            5   C8y C    19.6735  -15.4729
            6   C8x C    17.2344  -15.4788
            7   C8y C    20.8845  -13.3540
            8   C8y C    16.0350  -13.3598
            9   C8x C    20.8378  -14.7802
            10  C1a C    19.6735  -16.8644
            11  C8x C    16.0350  -14.7743
            12  O6a O    22.0779  -12.6671
            13  O1a O    14.8359  -12.6787
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    8  13 1
            13    7   9 1
            14    8  11 1
///
ENTRY       C03082                      Compound
NAME        4-Phospho-L-aspartate;
            L-4-Aspartyl phosphate
FORMULA     C4H8NO7P
MASS        213.0038
REACTION    R00480 R02291
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00270  Cysteine and methionine metabolism
            ko00300  Lysine biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.11        2.7.2.4
DBLINKS     PubChem: 5980
            ChEBI: 15836
            KNApSAcK: C00007471
            PDB-CCD: PHD
            3DMET: B01629
            NIKKAJI: J37.493H
ATOM        13
            1   P1b P    16.6953  -16.5937
            2   O7a O    16.6953  -15.1959
            3   O1c O    15.3612  -16.5937
            4   O1c O    18.0931  -16.5937
            5   O1c O    16.6953  -17.9979
            6   C7a C    16.6953  -13.8184
            7   C1b C    17.8548  -13.0648
            8   O6a O    15.4135  -13.1935
            9   C1c C    19.0915  -13.6960
            10  C6a C    20.3476  -13.0648
            11  N1a N    19.0979  -15.2862
            12  O6a O    21.5391  -13.7991
            13  O6a O    20.3476  -11.6992
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 1
            10    9  11 1 #Up
            11   10  12 1
            12   10  13 2
///
ENTRY       C03083                      Compound
NAME        4-Substituted anilide
FORMULA     C7H5NOR2
DBLINKS     PubChem: 5981
ATOM        11
            1   C8y C    -0.2828    0.1793
            2   C8x C    -0.9690   -0.2172
            3   C8x C     0.4103   -0.2172
            4   N1b N    -0.2724    1.0552
            5   C8x C    -0.9690   -1.0207
            6   C8x C     0.4103   -1.0207
            7   C5a C     0.4897    1.4828
            8   C8y C    -0.2828   -1.4241
            9   O5a O     0.5000    2.3586
            10  R   R     1.2448    1.0379
            11  R   R    -0.2862   -2.2172
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     7  10 1
            10    8  11 1
            11    6   8 1
///
ENTRY       C03084                      Compound
NAME        4-Substituted aniline
FORMULA     C6H6NR
DBLINKS     PubChem: 5982
ATOM        8
            1   C8y C    -0.0034    0.8069
            2   C8x C    -0.7069    0.4034
            3   C8x C     0.7103    0.4034
            4   N1a N     0.0069    1.7035
            5   C8x C    -0.7069   -0.4172
            6   C8x C     0.7103   -0.4172
            7   C8y C    -0.0034   -0.8345
            8   R   R    -0.0069   -1.6448
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     7   8 1
            8     6   7 1
///
ENTRY       C03085                      Compound
NAME        5'-Acylphosphoinosine
FORMULA     C11H12N4O9PR
DBLINKS     PubChem: 5983
ATOM        26
            1   N4y N    23.1679  -14.5502
            2   C8y C    21.8522  -14.1282
            3   C1y C    22.2803  -16.4640
            4   C8x C    23.9738  -13.4422
            5   C8y C    21.8522  -12.7433
            6   N5x N    20.6498  -14.8271
            7   O2x O    21.1661  -15.6644
            8   C1y C    21.8586  -17.7734
            9   N5x N    23.1743  -12.3216
            10  C8y C    20.6498  -12.0634
            11  C8x C    19.4662  -14.1282
            12  C1y C    20.0643  -16.4640
            13  C1y C    20.4798  -17.7734
            14  O1a O    22.6580  -18.8114
            15  N4x N    19.4662  -12.7433
            16  O5x O    20.6498  -10.7611
            17  C1b C    18.7611  -16.0359
            18  O1a O    19.6678  -18.8114
            19  O2b O    17.7413  -16.9487
            20  P1b P    16.3690  -16.9423
            21  O7a O    15.0028  -16.9423
            22  O1c O    16.3752  -15.5764
            23  O1c O    16.3690  -18.3149
            24  C7a C    14.3167  -15.7589
            25  O6a O    15.0028  -14.5753
            26  R   R    12.9506  -15.7589
BOND        28
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 2
            25   24  26 1
            26    5   9 1
            27   11  15 1
            28   12  13 1
///
ENTRY       C03086                      Compound
NAME        5'-Acylphosphouridine
FORMULA     C11H12N4O10PR
DBLINKS     PubChem: 5984
ATOM        27
            1   N4y N    23.1445  -14.5684
            2   C8y C    21.8279  -14.1526
            3   C1y C    22.2563  -16.4835
            4   C8x C    23.9509  -13.4661
            5   C8y C    21.8279  -12.7668
            6   N4x N    20.6248  -14.8519
            7   O2x O    21.1350  -15.6897
            8   C1y C    21.8279  -17.8001
            9   N5x N    23.1445  -12.3384
            10  C8y C    20.6248  -12.0803
            11  C8y C    19.4404  -14.1526
            12  C1y C    20.0389  -16.4835
            13  C1y C    20.4547  -17.8001
            14  O1a O    22.6343  -18.9024
            15  N4x N    19.4404  -12.7668
            16  O5x O    20.6248  -10.7832
            17  O5x O    18.2499  -14.8331
            18  C1b C    18.7349  -16.0551
            19  O1a O    19.6419  -18.9024
            20  O2b O    17.7144  -16.9685
            21  P1b P    16.3410  -16.9685
            22  O7a O    14.9741  -16.9685
            23  O1c O    16.3410  -15.5953
            24  O1c O    16.3410  -18.3356
            25  C7a C    14.2874  -15.7780
            26  O6a O    14.9741  -14.5936
            27  R   R    12.9142  -15.7780
BOND        29
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 2
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 2
            26   25  27 1
            27    5   9 1
            28   11  15 1
            29   12  13 1
///
ENTRY       C03087                      Compound
NAME        5-Acetamidopentanoate
FORMULA     C7H13NO3
MASS        159.0895
REACTION    R02276 R04142
PATHWAY     ko00310  Lysine degradation
ENZYME      1.2.4.-         3.5.1.63
DBLINKS     PubChem: 5985
            3DMET: B00539
            NIKKAJI: J2.366.333C
ATOM        11
            1   C6a C    22.1770  -15.0968
            2   C1b C    21.0027  -15.7740
            3   O6a O    23.3452  -15.7740
            4   O6a O    22.1770  -13.7485
            5   C1b C    19.8345  -15.0968
            6   C1b C    18.6602  -15.7740
            7   C1b C    17.4920  -15.0968
            8   N1b N    15.8205  -15.8549
            9   C5a C    14.6462  -15.1839
            10  C1a C    13.4781  -15.8549
            11  O5a O    14.6462  -13.8292
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       C03088                      Compound
NAME        5-Hydroxymethyluracil
FORMULA     C5H6N2O3
MASS        142.0378
REACTION    R01412 R08610
ENZYME      1.14.11.6
DBLINKS     CAS: 4433-40-3
            PubChem: 5986
            ChEBI: 16964
            PDB-CCD: HMU
            3DMET: B00540
            NIKKAJI: J58.058I
ATOM        10
            1   C8y C    19.0511  -14.7679
            2   C8y C    17.8351  -14.0705
            3   C8x C    19.0511  -16.1760
            4   C1b C    20.2606  -14.0640
            5   N4x N    16.6257  -14.7679
            6   O5x O    17.8288  -12.7454
            7   N4x N    17.8351  -16.8862
            8   O1a O    21.4638  -14.7616
            9   C8y C    16.6257  -16.1760
            10  O5x O    15.4162  -16.8606
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     9  10 2
            10    7   9 1
///
ENTRY       C03089                      Compound
NAME        5-Methylthio-D-ribose;
            S-Methyl-5-thio-D-ribose
FORMULA     C6H12O4S
MASS        180.0456
REACTION    R01401 R04143
PATHWAY     ko00270  Cysteine and methionine metabolism
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
ENZYME      2.7.1.100       3.2.2.9         3.2.2.16
DBLINKS     PubChem: 5987
            ChEBI: 16895
            3DMET: B01630
            NIKKAJI: J1.615.621C
ATOM        11
            1   C1y C    -0.2069    0.2966
            2   C1y C     0.0207   -0.4207
            3   O2x O     0.3966    0.7310
            4   C1b C    -0.9172    0.5310
            5   C1y C     0.7759   -0.4207
            6   O1a O    -0.4207   -1.0276
            7   C1y C     1.0069    0.2966
            8   S2a S    -1.4793    0.0310
            9   O1a O     1.2172   -1.0276
            10  O1a O     1.7931    0.7483
            11  C1a C    -2.1897    0.2655
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1 #Up
            10    8  11 1
            11    5   7 1
///
ENTRY       C03090                      Compound
NAME        5-Phosphoribosylamine;
            5-Phospho-beta-D-ribosylamine;
            5-Phospho-D-ribosylamine;
            5-Phosphoribosyl-1-amine
FORMULA     C5H12NO7P
MASS        229.0351
REACTION    R01053 R01072 R04144
PATHWAY     ko00230  Purine metabolism
            ko00250  Alanine, aspartate and glutamate metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.2.14        6.3.4.7         6.3.4.13
DBLINKS     PubChem: 5988
            ChEBI: 37737
            KNApSAcK: C00007377
            PDB-CCD: GRF
            3DMET: B01631
            NIKKAJI: J40.074B
ATOM        14
            1   P1b P    15.7700  -13.3716
            2   O2b O    17.1564  -13.3779
            3   O1c O    14.3961  -13.3716
            4   O1c O    15.7763  -11.9977
            5   O1c O    15.7636  -14.7517
            6   C1b C    17.4351  -14.7264
            7   C1y C    18.7456  -15.1569
            8   C1y C    19.1633  -16.4737
            9   O2x O    19.8472  -14.3530
            10  C1y C    20.5436  -16.4737
            11  O1a O    18.3467  -17.4417
            12  C1y C    20.9742  -15.1569
            13  O1a O    21.3540  -17.4417
            14  N1a N    22.4681  -14.3781
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Up
            14   10  12 1
///
ENTRY       C03091                      Compound
NAME        5beta-Cholestan-3-one;
            Coprostan-3-one
FORMULA     C27H46O
MASS        386.3549
REACTION    R02609
ENZYME      1.3.1.3
DBLINKS     CAS: 601-53-6
            PubChem: 5989
            ChEBI: 16074
            NIKKAJI: J39.845D
ATOM        28
            1   C1y C    18.4039  -15.4737
            2   C1y C    17.2065  -16.1746
            3   C1z C    18.4100  -14.0903
            4   C1x C    20.7984  -15.4798
            5   C1y C    16.0156  -15.4861
            6   C1x C    17.2313  -17.5890
            7   C1y C    19.6073  -13.4016
            8   C1x C    17.2004  -13.4079
            9   C1a C    18.4367  -12.6202
            10  C1x C    20.8047  -14.1027
            11  C1z C    14.8369  -16.1809
            12  C1x C    16.0032  -14.1027
            13  C1x C    16.0280  -18.2280
            14  C1c C    19.6136  -12.0493
            15  C1y C    14.8369  -17.5456
            16  C1x C    13.6521  -15.5047
            17  C1a C    14.8263  -14.8284
            18  C1b C    20.7860  -11.3794
            19  C1a C    18.0157  -11.2748
            20  C1x C    13.6521  -18.2343
            21  C1x C    12.4858  -16.1809
            22  C1b C    21.9523  -12.0618
            23  C5x C    12.4858  -17.5456
            24  C1b C    23.1247  -11.3918
            25  O5x O    11.3134  -18.2156
            26  C1c C    24.2909  -12.0681
            27  C1a C    25.4572  -11.3979
            28  C1a C    24.2846  -13.4141
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 1
            31   21  23 1
///
ENTRY       C03092                      Compound
NAME        6-endo-Hydroxycineole
FORMULA     C10H18O2
MASS        170.1307
REMARK
REACTION    R02994 R08784
PATHWAY     ko00902  Monoterpenoid biosynthesis
ENZYME      1.1.1.241
DBLINKS     PubChem: 5990
            ChEBI: 16271
            LIPIDMAPS: LMPR0102090012
            3DMET: B04880
            NIKKAJI: J1.452.673K
ATOM        12
            1   C1z C    36.8509  -23.3880
            2   O2x O    38.1808  -23.6726
            3   C1y C    35.0939  -23.7986
            4   C1x C    36.5115  -22.0964
            5   C1a C    37.8929  -22.4032
            6   C1z C    38.1808  -24.8165
            7   C1x C    34.8038  -24.9588
            8   C1x C    35.9423  -22.5287
            9   C1y C    36.6593  -24.4335
            10  C1a C    39.2258  -25.3230
            11  C1a C    38.1808  -26.1462
            12  O1a O    34.1008  -22.7897
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    6  11 1
            11    7   9 1
            12    8   9 1
            13    3  12 1 #Down
///
ENTRY       C03093                      Compound
NAME        7,8-Dihydroxycoumarin;
            Daphnetin
FORMULA     C9H6O4
MASS        178.0266
REMARK
REACTION    R03548
ENZYME      2.4.1.104
DBLINKS     CAS: 486-35-1
            PubChem: 5991
            ChEBI: 17313
            KNApSAcK: C00002462
            3DMET: B00541
            NIKKAJI: J6.008I
ATOM        13
            1   C8y C     0.0655    0.1621
            2   C8y C     0.0655   -0.6690
            3   C8y C    -0.6552    0.5828
            4   O7x O     0.7897    0.5828
            5   C8x C    -0.6552   -1.0759
            6   C8x C     0.7862   -1.0931
            7   C8y C    -1.3655    0.1621
            8   O1a O    -0.6586    1.4069
            9   C8y C     1.4310    0.1483
            10  C8x C    -1.3655   -0.6690
            11  C8x C     1.4276   -0.6897
            12  O1a O    -2.0759    0.5759
            13  O6a O     2.2241    0.5793
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    9  13 2
            13    7  10 1
            14    9  11 1
///
ENTRY       C03094                      Compound
NAME        Acylaminoacyl-peptide
DBLINKS     PubChem: 5992
///
ENTRY       C03095                      Compound
NAME        N-Aminoacyl-L-histidine
FORMULA     C7H8N3O3R
DBLINKS     PubChem: 5993
ATOM        14
            1   C8y C    10.9898   -7.0009
            2   C1b C    10.2863   -6.5974
            3   C8x C    10.9898   -7.7388
            4   N5x N    12.2725   -7.0009
            5   C1c C     9.5794   -7.0009
            6   N4x N    11.6277   -8.1078
            7   C8x C    12.2725   -7.7388
            8   C6a C     8.8794   -6.5974
            9   N1b N     9.5794   -7.8147
            10  O6a O     8.1725   -7.0009
            11  O6a O     8.8794   -5.7802
            12  C5a C     8.8650   -8.2272
            13  O5a O     8.1505   -7.8147
            14  R   R     8.8650   -9.0522
BOND        14
            1     1   4 1
            2     2   5 1
            3     3   6 1
            4     4   7 2
            5     5   8 1
            6     5   9 1 #Down
            7     8  10 1
            8     8  11 2
            9     6   7 1
            10    9  12 1
            11    1   2 1
            12   12  13 2
            13    1   3 2
            14   12  14 1
///
ENTRY       C03097                      Compound
NAME        Aryl beta-D-glucoside
FORMULA     C12H16O6
MASS        256.0947
COMMENT     generic compound in reaction hierarchy
REACTION    R01240
ENZYME      2.4.1.35
DBLINKS     PubChem: 5995
            ChEBI: 28749
            NIKKAJI: J149.732D
ATOM        18
            1   C1y C    19.5690  -15.4832
            2   C1y C    19.5690  -16.8872
            3   O2x O    18.3452  -14.7811
            4   O2a O    20.7799  -14.7811
            5   C1y C    18.3452  -17.5828
            6   O1a O    20.7799  -17.5828
            7   C1y C    17.1280  -15.4832
            8   C8y C    20.7862  -13.3837
            9   C1y C    17.1280  -16.8872
            10  O1a O    18.3452  -18.9804
            11  C1b C    15.9300  -14.7811
            12  C8x C    21.9971  -12.6816
            13  C8x C    19.5819  -12.6816
            14  O1a O    15.9300  -17.5828
            15  O1a O    14.8609  -15.6829
            16  C8x C    22.0100  -11.2776
            17  C8x C    19.5753  -11.2839
            18  C8x C    20.7928  -10.5820
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   11  15 1
            15   12  16 2
            16   13  17 1
            17   16  18 1
            18    7   9 1
            19   17  18 2
///
ENTRY       C03098                      Compound
NAME        Benzyl isothiocyanate
FORMULA     C8H7NS
MASS        149.0299
REACTION    R04010
ENZYME      5.99.1.1
DBLINKS     CAS: 622-78-6
            PubChem: 5996
            ChEBI: 17484
            KNApSAcK: C00007675
            3DMET: B00542
            NIKKAJI: J6.842J
ATOM        10
            1   C8y C    -0.3172   -0.1690
            2   C8x C    -1.0138   -0.5690
            3   C8x C    -0.3172    0.6310
            4   C1b C     0.3690   -0.5586
            5   C8x C    -1.6965   -0.1690
            6   C8x C    -1.0138    1.0276
            7   N2b N     1.0483   -0.1621
            8   C8x C    -1.6965    0.6310
            9   C0  C     1.9138   -0.6000
            10  S0  S     2.7241   -0.0724
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 2
            9     9  10 2
            10    6   8 2
///
ENTRY       C03101                      Compound
NAME        Coagulation Factor IX
REMARK
DBLINKS     PubChem: 5997
///
ENTRY       C03102                      Compound
NAME        Coagulation Factor XI
DBLINKS     PubChem: 5998
///
ENTRY       C03103                      Compound
NAME        Cyclobutadipyrimidine;
            Cyclobutadipyrimidine (in DNA)
COMMENT     generic compound in reaction hierarchy
            thymine dimer[CPD:C17509], cytosine dimer or thymine-cytosine
            heterodimer
REACTION    R00034
ENZYME      4.1.99.3
DBLINKS     PubChem: 5999
///
ENTRY       C03104                      Compound
NAME        Cytidine 2'-phosphate;
            2'-Cytidylic acid;
            Cytidine 2'-monophosphate
FORMULA     C9H14N3O8P
MASS        323.0519
DBLINKS     CAS: 85-94-9
            PubChem: 6000
            ChEBI: 28507
            PDB-CCD: C2P
            NIKKAJI: J4.929H
ATOM        21
            1   C1y C     0.0552   -0.3034
            2   C1y C    -0.1655   -1.0069
            3   N4y N     0.5655    0.7379
            4   O2x O    -0.5621    0.1448
            5   C1y C    -0.9276   -1.0069
            6   O2b O     0.2724   -1.6103
            7   C8y C    -0.0828    1.1207
            8   C8x C     1.2241    1.1207
            9   C1y C    -1.1690   -0.2931
            10  O1a O    -1.3621   -1.6172
            11  P1b P     1.0207   -1.6103
            12  N5x N    -0.0828    1.8793
            13  O5x O    -0.7345    0.7483
            14  C8x C     1.2241    1.8793
            15  C1b C    -1.8724   -0.0724
            16  O1c O     1.7655   -1.6035
            17  O1c O     1.0138   -0.7345
            18  O1c O     1.0207   -2.3586
            19  C8y C     0.5655    2.2552
            20  O1a O    -2.3276   -0.6655
            21  N1a N     0.5621    3.0035
BOND        22
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13    8  14 2
            14    9  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 2
            19   15  20 1
            20   19  21 1
            21    5   9 1
            22   14  19 1
///
ENTRY       C03105                      Compound
NAME        Cytochrome c L-lysine
FORMULA     C7H13N3O2R2
REACTION    R04145
ENZYME      2.1.1.59
DBLINKS     PubChem: 6001
ATOM        14
            1   C1c C    25.9751  -22.0388
            2   C5a C    24.7646  -22.7405
            3   N1b N    25.9751  -20.6412
            4   C1b C    27.1854  -22.7405
            5   N1b N    23.5481  -22.0388
            6   O5a O    24.7646  -24.1382
            7   C5a C    24.7646  -19.9395
            8   C1b C    28.3959  -22.0388
            9   R   R    22.3376  -22.7405
            10  O5a O    23.5481  -20.6412
            11  R   R    24.7646  -18.5419
            12  C1b C    29.6064  -22.7405
            13  C1b C    30.8228  -22.0388
            14  N1a N    32.0333  -22.7405
BOND        13
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
///
ENTRY       C03106                      Compound
NAME        D-Galactosaminoglycan
REACTION    R04146
ENZYME      3.1.1.58
DBLINKS     PubChem: 6002
///
ENTRY       C03107                      Compound
NAME        D-Glucono-1,4-lactone
FORMULA     C6H10O6
MASS        178.0477
REACTION    R00301
ENZYME      1.1.1.119
DBLINKS     CAS: 1198-69-2
            PubChem: 6003
            ChEBI: 16165
            NIKKAJI: J576.460B
ATOM        12
            1   C1y C    17.8006  -14.8956
            2   C1y C    18.2251  -16.2333
            3   O7x O    18.9259  -14.0789
            4   C1c C    16.4757  -14.4584
            5   C1y C    19.6333  -16.2333
            6   O1a O    17.4018  -17.3587
            7   C7x C    20.0643  -14.8956
            8   C1b C    16.1864  -13.0886
            9   O1a O    15.4339  -15.3909
            10  O1a O    20.4565  -17.3652
            11  O6a O    21.3955  -14.4584
            12  O1a O    17.2346  -12.1561
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    8  12 1
            12    5   7 1
///
ENTRY       C03108                      Compound
NAME        D-Glucosylsphingosine
FORMULA     C24H47NO7
MASS        461.3353
DBLINKS     PubChem: 6004
            NIKKAJI: J675.987D
ATOM        32
            1   C1y C    19.6724  -16.5595
            2   O2x O    18.4489  -15.8660
            3   C1y C    19.6724  -17.9699
            4   O2a O    20.8803  -15.8660
            5   C1y C    17.2333  -16.5595
            6   C1y C    18.4489  -18.6635
            7   O1a O    20.8803  -18.6635
            8   C1b C    22.0959  -15.1568
            9   C1y C    17.2333  -17.9699
            10  C1b C    16.0333  -15.8660
            11  O1a O    18.4489  -20.0585
            12  C1c C    23.3038  -15.8581
            13  O1a O    16.0333  -18.6635
            14  O1a O    14.9658  -16.7699
            15  C1c C    24.5194  -15.1568
            16  N1a N    23.3038  -17.2608
            17  C2b C    25.7352  -15.8581
            18  O1a O    24.5194  -13.7618
            19  C2b C    26.9431  -15.1568
            20  C1b C    28.1587  -15.8581
            21  C1b C    29.3666  -15.1568
            22  C1b C    30.5822  -15.8581
            23  C1b C    31.7901  -15.1568
            24  C1b C    33.0057  -15.8581
            25  C1b C    34.2213  -15.1568
            26  C1b C    35.4292  -15.8581
            27  C1b C    36.6450  -15.1568
            28  C1b C    37.8526  -15.8581
            29  C1b C    39.0685  -15.1568
            30  C1b C    40.2764  -15.8581
            31  C1b C    41.4919  -15.1568
            32  C1a C    42.7075  -15.8581
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   15  17 1
            17   15  18 1 #Down
            18   17  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    6   9 1
///
ENTRY       C03109                      Compound
NAME        D-Threose 4-phosphate
FORMULA     C4H9O7P
MASS        200.0086
DBLINKS     PubChem: 6005
            ChEBI: 27508
            NIKKAJI: J937.091I
ATOM        12
            1   P1b P    21.4537  -15.1258
            2   O2b O    20.2351  -14.4318
            3   O1c O    22.6723  -14.4318
            4   O1c O    21.1622  -13.7031
            5   O1c O    21.4537  -16.5251
            6   C1b C    19.0224  -15.1258
            7   C1c C    17.8096  -14.4318
            8   C1c C    16.5969  -15.1258
            9   O1a O    17.8096  -13.0967
            10  C4a C    15.3840  -14.4318
            11  O1a O    16.5969  -16.5251
            12  O4a O    14.1654  -15.1258
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Down
            9     8  10 1
            10    8  11 1 #Down
            11   10  12 2
///
ENTRY       C03110                      Compound
NAME        DNA N4-methylcytosine
FORMULA     C10H16N3O7P(C5H8O5PR)n(C5H8O5PR)n
REACTION    R03003
ENZYME      2.1.1.113
DBLINKS     PubChem: 6006
ATOM        45
            1   C1y C    19.3200  -23.2400
            2   C1y C    20.7200  -23.2400
            3   C1x C    21.1400  -21.9100
            4   C1y C    20.0200  -21.0700
            5   O2x O    18.9000  -21.9100
            6   O2b O    21.7000  -24.2200
            7   C1b C    18.1300  -23.9400
            8   R   R    19.3200  -19.8800
            9   O2b O    16.7300  -23.9400
            10  P1b P    15.3300  -23.9400
            11  O1c O    15.3300  -25.3400
            12  O1c O    15.3300  -22.5400
            13  O1c O    13.9300  -23.9400
            14  C1y C    27.7200  -23.5200
            15  C1y C    29.1200  -23.5200
            16  C1x C    29.5400  -22.1900
            17  C1y C    28.4200  -21.3500
            18  O2x O    27.3000  -22.1900
            19  O2b O    29.8900  -24.3600
            20  C1b C    26.5300  -24.2200
            21  O2b O    25.1300  -24.2200
            22  P1b P    23.7300  -24.2200
            23  O1c O    23.7300  -25.6200
            24  O1c O    23.7300  -22.8200
            25  C1y C    36.4000  -23.6600
            26  C1y C    37.8000  -23.6600
            27  C1x C    38.2200  -22.3300
            28  C1y C    37.1000  -21.4900
            29  O2x O    35.9800  -22.3300
            30  O1a O    38.7800  -24.6400
            31  C1b C    35.2100  -24.3600
            32  R   R    36.4000  -20.3000
            33  O2b O    33.8100  -24.3600
            34  P1b P    32.4100  -24.3600
            35  O1c O    32.4100  -25.7600
            36  O1c O    32.4100  -22.9600
            37  N4y N    28.4200  -19.9500
            38  C8x C    29.6324  -19.2500
            39  C8x C    29.6324  -17.8500
            40  C8y C    28.4200  -17.1500
            41  N5x N    27.2076  -17.8500
            42  C8y C    27.2076  -19.2500
            43  O5x O    25.9951  -19.9500
            44  N1b N    28.4200  -15.7500
            45  C1a C    29.6324  -15.0500
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   17  37 1 #Up
            40   37  38 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   37  42 1
            46   42  43 2
            47   40  44 1
            48   44  45 1
BRACKET     1    14.9800  -26.6000   14.9800  -19.2500
            1    21.9800  -19.2500   21.9800  -26.6000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12
  REPEAT    1
            2    32.0600  -27.0200   32.0600  -19.6700
            2    39.1300  -19.6700   39.1300  -27.0200
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36
  REPEAT    2
///
ENTRY       C03112                      Compound
NAME        Deacetylcephalosporin C
FORMULA     C14H19N3O7S
MASS        373.0944
REACTION    R03062 R03064 R05228 R05229 R05230
PATHWAY     ko00311  Penicillin and cephalosporin biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.26      2.1.3.7         2.3.1.175       3.1.1.41
DBLINKS     CAS: 1476-46-6
            PubChem: 6007
            ChEBI: 18065
            3DMET: B01632
            NIKKAJI: J91.970E
ATOM        25
            1   N1y N    21.9163  -15.4068
            2   C1y C    21.9163  -14.0378
            3   C2y C    23.0970  -16.1165
            4   C5x C    20.5473  -15.4068
            5   C1y C    20.5473  -14.0378
            6   S2x S    23.0970  -13.3596
            7   C2y C    24.2965  -15.4194
            8   C6a C    23.0844  -17.2756
            9   O5x O    19.5802  -16.3741
            10  N1b N    18.8382  -13.8227
            11  C1x C    24.2965  -14.0378
            12  C1b C    25.4772  -16.1040
            13  O6a O    21.8975  -17.9476
            14  O6a O    24.2651  -17.9664
            15  C5a C    17.2375  -12.7881
            16  O1a O    26.6641  -15.4194
            17  C1b C    16.0570  -13.4727
            18  O5a O    17.2375  -11.5590
            19  C1b C    14.8699  -12.7881
            20  C1b C    13.6894  -13.4727
            21  C1c C    12.5087  -12.7881
            22  C6a C    11.3218  -13.4727
            23  N1a N    12.5087  -11.6290
            24  O6a O    10.1411  -12.7819
            25  O6a O    11.3280  -14.8355
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1 #Down
            23   22  24 1
            24   22  25 2
            25    4   5 1
            26    7  11 1
///
ENTRY       C03113                      Compound
NAME        Diisopropyl phosphate
FORMULA     C6H15O4P
MASS        182.0708
REACTION    R01533
ENZYME      3.1.8.2
DBLINKS     PubChem: 6008
            ChEBI: 16785
            3DMET: B00543
            NIKKAJI: J195.233A
ATOM        11
            1   P1b P    19.4391  -13.7409
            2   O2b O    18.0411  -13.7409
            3   O2b O    19.4391  -15.1389
            4   O1c O    20.8435  -13.7409
            5   O1c O    19.4391  -12.3365
            6   C1c C    16.6367  -13.7409
            7   C1c C    19.4391  -16.5369
            8   C1a C    15.9408  -12.5299
            9   C1a C    15.9408  -14.9521
            10  C1a C    18.2279  -17.2327
            11  C1a C    20.6567  -17.2327
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 1
            10    7  11 1
///
ENTRY       C03114                      Compound
NAME        Dimethylbenzimidazole;
            5,6-Dimethylbenzimidazole
FORMULA     C9H10N2
MASS        146.0844
REACTION    R01734 R04148 R09083
PATHWAY     ko00740  Riboflavin metabolism
            ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.2.21
DBLINKS     CAS: 582-60-5
            PubChem: 6009
            ChEBI: 15890
            PDB-CCD: DMD
            3DMET: B00544
            NIKKAJI: J69.209C
ATOM        11
            1   C8y C    21.6300  -16.2400
            2   C8y C    21.6300  -17.6400
            3   C8x C    22.8200  -18.3400
            4   C8y C    24.0800  -17.6400
            5   C8y C    24.0800  -16.2400
            6   C8x C    22.8200  -15.5400
            7   N5x N    25.4100  -18.0600
            8   C8x C    26.1800  -16.9400
            9   N4x N    25.4100  -15.8200
            10  C1a C    20.4147  -15.5449
            11  C1a C    20.4147  -18.3351
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    1  10 1
            12    2  11 1
///
ENTRY       C03115                      Compound
NAME        Farnesyl triphosphate
FORMULA     C15H29O10P3
MASS        462.0974
REMARK
REACTION    R02303
ENZYME      2.7.4.18
DBLINKS     PubChem: 6010
            ChEBI: 17961
            NIKKAJI: J745.764B
ATOM        28
            1   P1b P    22.9229  -15.3683
            2   O2c O    24.2949  -15.3683
            3   O2b O    21.5313  -15.3747
            4   O1c O    22.9229  -13.9704
            5   O1c O    22.9164  -16.7726
            6   P1b P    25.6929  -15.3683
            7   C1b C    20.3202  -14.6145
            8   O2c O    27.0972  -15.3683
            9   O1c O    25.6929  -13.9704
            10  O1c O    25.6865  -16.7726
            11  C2b C    19.0834  -15.2716
            12  P1b P    28.4951  -15.4318
            13  C2c C    17.8981  -14.5308
            14  O1c O    29.8231  -15.4318
            15  O1c O    28.4888  -14.0338
            16  O1c O    28.5017  -16.8297
            17  C1b C    16.7311  -15.1879
            18  C1a C    17.9109  -13.1771
            19  C1b C    15.5394  -14.4471
            20  C2b C    14.3025  -15.1805
            21  C2c C    13.1171  -14.4398
            22  C1b C    11.8804  -15.0968
            23  C1a C    13.1108  -13.0611
            24  C1b C    10.6950  -14.3559
            25  C2b C     9.4581  -15.0831
            26  C2c C     8.2664  -14.4122
            27  C1a C     7.0294  -15.0692
            28  C1a C     8.2479  -13.0842
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   26  28 1
///
ENTRY       C03117                      Compound
NAME        GDP-6-deoxy-D-mannose;
            GDP-D-rhamnose
FORMULA     C16H25N5O15P2
MASS        589.0822
REACTION    R03397 R03399
PATHWAY     ko00051  Fructose and mannose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.1.1.187       1.1.1.281
DBLINKS     PubChem: 6011
            ChEBI: 17661
            PDB-CCD: GDR
            3DMET: B01633
            NIKKAJI: J1.485.223I
ATOM        38
            1   N4y N     3.5310    1.1035
            2   C8y C     2.8103    1.3310
            3   C1y C     3.1931   -0.1483
            4   C8x C     3.9724    1.7069
            5   C8y C     2.8103    2.0897
            6   N5x N     2.1517    0.9483
            7   O2x O     2.5724    0.3000
            8   C1y C     2.9655   -0.8517
            9   N5x N     3.5345    2.3207
            10  C8y C     2.1517    2.4655
            11  C8y C     1.5035    1.3310
            12  C1y C     1.9724   -0.1345
            13  C1y C     2.2138   -0.8517
            14  O1a O     3.4103   -1.4552
            15  N4x N     1.5035    2.0897
            16  O5x O     2.1517    3.2138
            17  N1a N     0.8517    0.9586
            18  C1b C     1.2552    0.0931
            19  O1a O     1.7828   -1.4621
            20  O2b O     0.6034   -0.2759
            21  P1b P    -0.1448   -0.2759
            22  O2c O    -0.8966   -0.2759
            23  O1c O    -0.1552   -1.0241
            24  O1c O    -0.1414    0.4724
            25  P1b P    -1.6448   -0.2759
            26  O2b O    -2.3966   -0.2793
            27  O1c O    -1.6552   -1.0552
            28  O1c O    -1.6414    0.4724
            29  C1y C    -3.0448   -0.6517
            30  C1y C    -3.0448   -1.4000
            31  O2x O    -3.7000   -0.2793
            32  C1y C    -3.7000   -1.7759
            33  O1a O    -2.3966   -1.7759
            34  C1y C    -4.3517   -0.6517
            35  C1y C    -4.3517   -1.4000
            36  O1a O    -3.6966   -2.5276
            37  C1a C    -4.9931   -0.2793
            38  O1a O    -4.9931   -1.7759
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Up
            36   34  37 1 #Up
            37   35  38 1 #Down
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   34  35 1
///
ENTRY       C03119                      Compound
NAME        Glucuronoarabinoxylan
DBLINKS     PubChem: 6012
///
ENTRY       C03120                      Compound
NAME        Glycerophosphodiester
FORMULA     C3H8O6PR
REACTION    R00857
ENZYME      3.1.4.46
DBLINKS     PubChem: 6013
ATOM        11
            1   P1b P     5.2746   -5.0944
            2   O2b O     5.2746   -5.8509
            3   O2b O     5.2711   -4.3310
            4   O1c O     4.5223   -5.0772
            5   O1c O     6.0387   -5.0909
            6   C1b C     4.4353   -6.2294
            7   C1c C     3.5961   -5.8170
            8   C1b C     2.7948   -6.1915
            9   O1a O     3.5486   -5.0427
            10  O1a O     1.9522   -5.7515
            11  R   R     5.9317   -3.9462
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    3  11 1
///
ENTRY       C03121                      Compound
NAME        Glycoprotein inositol
REACTION    R04149
ENZYME      3.1.4.50
DBLINKS     PubChem: 6014
///
ENTRY       C03122                      Compound
NAME        Haloaromatic compound
FORMULA     C6H5X
MASS        77.0391
DBLINKS     PubChem: 6015
ATOM        7
            1   C8y C    18.4037  -14.0466
            2   C8x C    17.2022  -14.7433
            3   C8x C    19.6243  -14.7433
            4   X   X    18.4037  -12.6598
            5   C8x C    17.2022  -16.1492
            6   C8x C    19.6243  -16.1492
            7   C8x C    18.4037  -16.8586
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     6   7 1
///
ENTRY       C03124                      Compound
NAME        beta-L-Aspartylhydroxamate
FORMULA     C4H8N2O4
MASS        148.0484
REACTION    R01485
ENZYME      2.3.2.7
DBLINKS     PubChem: 6017
            ChEBI: 52794
            NIKKAJI: J372.799H
ATOM        10
            1   C1c C    27.3611  -21.5460
            2   C6a C    28.5533  -20.9530
            3   C1b C    26.1873  -20.9468
            4   N1a N    27.3672  -23.0603
            5   O6a O    30.0733  -21.7705
            6   O6a O    28.5533  -19.6508
            7   C5a C    25.0868  -21.6622
            8   N1b N    25.0808  -23.0439
            9   O5a O    23.8702  -21.0691
            10  O1b O    23.8683  -23.7439
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
///
ENTRY       C03125                      Compound
NAME        L-Cysteinyl-tRNA(Cys)
FORMULA     C18H26N6O11PSR(C5H8O6PR)n
REACTION    R03650 R08577
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      2.5.1.73        6.1.1.16
DBLINKS     PubChem: 6018
            ChEBI: 29152
ATOM        51
            1   C1c C     6.5372  -20.8824
            2   C7a C     5.8613  -20.4410
            3   C1b C     7.2613  -20.4789
            4   N1a N     6.5613  -21.7134
            5   O6a O     5.1372  -20.8444
            6   S1a S     7.9751  -20.9030
            7   O7a O     5.8583  -19.6125
            8   N4y N     6.3872  -17.9759
            9   C8y C     7.0217  -18.4139
            10  C8x C     6.6734  -17.1483
            11  C8y C     7.7527  -17.8759
            12  N5x N     7.1010  -19.2552
            13  N5x N     7.5321  -17.1518
            14  C8y C     8.4976  -18.2035
            15  C8x C     7.8872  -19.6035
            16  N5x N     8.5941  -19.0863
            17  N1a N     9.1527  -17.7139
            18  C1y C     1.8527  -15.5621
            19  C1y C     1.6010  -14.8034
            20  C1y C     2.6630  -15.5621
            21  O2b O     1.2837  -16.6000
            22  O2x O     2.2424  -14.3345
            23  C1b C     1.2148  -13.9931
            24  C1y C     2.8975  -14.8138
            25  O1a O     3.1389  -16.2034
            26  P1b P     1.2837  -17.4034
            27  O2b O     0.4182  -13.9931
            28  R   R     3.6630  -14.5724
            29  O2b O     2.8803  -17.4103
            30  O1c O     1.2837  -18.1966
            31  O1c O     0.4906  -17.4034
            32  P1b P    -0.9094  -13.9931
            33  C1b C     3.7768  -17.4103
            34  O2b O    -0.9094  -13.1966
            35  O1c O    -0.9094  -14.7931
            36  O1c O    -1.7059  -13.9931
            37  C1y C     4.3217  -18.2103
            38  C1y C    -0.9094  -12.4000
            39  C1y C     4.5699  -18.9690
            40  O2x O     4.9630  -17.7448
            41  C1y C    -1.1576  -11.6379
            42  C1y C    -0.0956  -12.4000
            43  C1y C     5.3872  -18.9690
            44  O1a O     4.1259  -19.6643
            45  C1y C     5.6148  -18.2207
            46  O2x O    -0.5163  -11.1776
            47  C1b C    -1.5370  -10.8776
            48  C1y C     0.1389  -11.6483
            49  O1a O     0.3803  -13.0414
            50  O1a O    -2.3301  -10.8776
            51  R   R     0.9044  -11.4103
BOND        55
            1    11  13 1
            2    15  16 1
            3     2   5 2
            4     2   7 1
            5     3   6 1
            6     1   2 1
            7     1   3 1
            8     1   4 1 #Down
            9     8   9 1
            10    8  10 1
            11    9  11 2
            12    9  12 1
            13   10  13 2
            14   11  14 1
            15   12  15 2
            16   14  16 2
            17   14  17 1
            18   18  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   24  28 1 #Up
            28   26  29 1
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   32  34 1
            34   32  35 1
            35   32  36 2
            36   37  33 1 #Up
            37   38  34 1 #Down
            38   37  39 1
            39   37  40 1
            40   38  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 1 #Down
            44   40  45 1
            45   41  46 1
            46   41  47 1 #Up
            47   42  48 1
            48   42  49 1 #Down
            49   43   7 1 #Down
            50   45   8 1 #Up
            51   47  50 1
            52   48  51 1 #Up
            53   22  24 1
            54   43  45 1
            55   46  48 1
BRACKET     1    -0.2600  -14.4300   -0.2600  -13.5500
            1     2.0400  -16.9200    2.0400  -17.8100
            1  n
  ORIGINAL  1   18  19  20  21  22  23  24  25  26  27  28  30  31
  REPEAT    1
///
ENTRY       C03126                      Compound
NAME        L-Iduronate 2-sulfate
FORMULA     C6H10O10S
MASS        273.9995
DBLINKS     PubChem: 6019
            ChEBI: 27890
            PDB-CCD: IDS
            NIKKAJI: J2.740.809E
ATOM        17
            1   C1y C    18.8670  -15.4672
            2   C1y C    17.6410  -16.1798
            3   C1y C    18.8670  -14.0550
            4   O2a O    20.0738  -16.1606
            5   C1y C    16.4342  -15.4672
            6   O1a O    17.6345  -17.5790
            7   O2x O    17.6410  -13.3555
            8   O1a O    20.0738  -13.3555
            9   S4a S    21.4666  -16.1606
            10  C1y C    16.4342  -14.0550
            11  O1a O    15.2910  -16.1606
            12  O1d O    21.4603  -14.7611
            13  O1d O    22.8596  -16.1606
            14  O1d O    21.4603  -17.5534
            15  C6a C    15.2210  -13.3555
            16  O6a O    15.2210  -11.9625
            17  O6a O    14.0142  -14.0550
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13    9  14 2
            14   10  15 1 #Down
            15   15  16 1
            16   15  17 2
            17    7  10 1
///
ENTRY       C03127                      Compound
NAME        L-Isoleucyl-tRNA(Ile)
FORMULA     C21H32N6O11PR(C5H8O6PR)n
REACTION    R00170 R03656
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.5
DBLINKS     PubChem: 6020
            ChEBI: 29160
ATOM        53
            1   C1c C    14.4483  -13.3529
            2   C1c C    15.1483  -12.9226
            3   C7a C    13.7249  -12.9674
            4   N1a N    14.4759  -14.1729
            5   C1b C    15.8676  -13.3081
            6   C1a C    15.1242  -12.1026
            7   O6a O    13.0463  -13.4363
            8   O7a O    13.6970  -12.1474
            9   C1a C    16.5669  -12.8777
            10  N4y N    14.2164  -10.1634
            11  C8y C    14.8467  -10.5972
            12  C8x C    14.5026   -9.3400
            13  C8y C    15.5777  -10.0634
            14  N5x N    14.9260  -11.4344
            15  N5x N    15.3571   -9.3435
            16  C8y C    16.3185  -10.3868
            17  C8x C    15.7081  -11.7827
            18  N5x N    16.4150  -11.2655
            19  N1a N    16.9694   -9.8972
            20  C1y C     9.7236   -7.8746
            21  C1y C     9.4719   -7.1201
            22  C1y C    10.5297   -7.8746
            23  O2b O     9.1546   -8.9083
            24  O2x O    10.1133   -6.6512
            25  C1b C     9.0857   -6.3139
            26  C1y C    10.7600   -7.1305
            27  O1a O    11.0056   -8.5159
            28  P1b P     9.1546   -9.7076
            29  O2b O     8.2932   -6.3139
            30  R   R    11.5214   -6.8932
            31  O2b O    10.7428   -9.7145
            32  O1c O     9.1546  -10.4966
            33  O1c O     8.3656   -9.7076
            34  P1b P     6.9740   -6.3139
            35  C1b C    11.6352   -9.7145
            36  O2b O     6.9740   -5.5216
            37  O1c O     6.9740   -7.1098
            38  O1c O     6.1816   -6.3139
            39  C1y C    12.1801  -10.5103
            40  C1y C     6.9740   -4.7292
            41  C1y C    12.4241  -11.2648
            42  O2x O    12.8172  -10.0448
            43  C1y C     6.7258   -3.9712
            44  C1y C     7.7836   -4.7292
            45  C1y C    13.2372  -11.2648
            46  O1a O    11.9842  -11.9560
            47  C1y C    13.4690  -10.5207
            48  O2x O     7.3629   -3.5151
            49  C1b C     6.3505   -3.2151
            50  C1y C     8.0181   -3.9816
            51  O1a O     8.2553   -5.3664
            52  O1a O     5.5616   -3.2151
            53  R   R     8.7794   -3.7436
BOND        57
            1    13  16 1
            2    14  17 2
            3    16  18 2
            4    16  19 1
            5    13  15 1
            6    17  18 1
            7     1   2 1
            8     1   3 1
            9     1   4 1 #Down
            10    2   5 1
            11    2   6 1 #Up
            12    3   7 2
            13    3   8 1
            14    5   9 1
            15   10  11 1
            16   10  12 1
            17   11  13 2
            18   11  14 1
            19   12  15 2
            20   20  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   25  29 1
            29   26  30 1 #Up
            30   28  31 1
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   31  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 2
            38   39  35 1 #Up
            39   40  36 1 #Down
            40   39  41 1
            41   39  42 1
            42   40  43 1
            43   40  44 1
            44   41  45 1
            45   41  46 1 #Down
            46   42  47 1
            47   43  48 1
            48   43  49 1 #Up
            49   44  50 1
            50   44  51 1 #Down
            51   45   8 1 #Down
            52   47  10 1 #Up
            53   49  52 1
            54   50  53 1 #Up
            55   24  26 1
            56   45  47 1
            57   48  50 1
BRACKET     1     7.6200   -6.7500    7.6200   -5.8700
            1     9.9100   -9.2300    9.9100  -10.1200
            1  n
  ORIGINAL  1   20  21  22  23  24  25  26  27  28  29  30  32  33
  REPEAT    1
///
ENTRY       C03129                      Compound
NAME        Long-chain acid anion
FORMULA     C3H4O2R(C2H4)n
REACTION    R04311
ENZYME      2.5.1.26
DBLINKS     PubChem: 6021
ATOM        8
            1   C1b C     0.7828   -0.2448
            2   C1b C    -0.0379    0.1207
            3   C6a C     1.4138    0.1207
            4   C1b C    -0.6690   -0.2448
            5   O6a O     1.4138    0.8414
            6   O7a O     2.0448   -0.2448 #-
            7   C1b C    -1.4414    0.1138
            8   R   R    -2.0724   -0.2448
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     3   6 1
            6     4   7 1
            7     7   8 1
BRACKET     1     0.3310    0.3483    0.3310   -0.4517
            1    -1.0483   -0.4517   -1.0483    0.3483
            1  n
  ORIGINAL  1    2   4
  REPEAT    1
///
ENTRY       C03130                      Compound
NAME        Lower primary alcohol
FORMULA     HOR
DBLINKS     PubChem: 6022
ATOM        2
            1   O1a O    19.0397  -14.4643
            2   R   R    17.5703  -15.2857
BOND        1
            1     1   2 1
///
ENTRY       C03134                      Compound
NAME        N,N-Dimethylformamide;
            N,N-Dimethylmethanamide;
            DMF
FORMULA     C3H7NO
MASS        73.0528
REACTION    R02509
ENZYME      3.5.1.56
DBLINKS     CAS: 68-12-2
            PubChem: 6023
            ChEBI: 17741
            PDB-CCD: DMF
            3DMET: B00545
            NIKKAJI: J1.923B
ATOM        5
            1   N1c N    18.3863  -14.6684
            2   C4a C    19.5188  -15.3156
            3   C1a C    17.2597  -15.3156
            4   C1a C    18.4163  -12.9786
            5   O4a O    19.5188  -16.6219
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
///
ENTRY       C03135                      Compound
NAME        N-Acetyl-D-amino acid
FORMULA     C4H6NO3R
REACTION    R02191
ENZYME      2.3.1.36
DBLINKS     PubChem: 6024
            ChEBI: 21501
ATOM        9
            1   C1c C    20.1295  -15.4388
            2   N1b N    18.8155  -16.1600
            3   C6a C    20.1295  -14.0686
            4   R   R    21.3954  -16.1941
            5   C5a C    17.2056  -15.4628
            6   O6a O    21.3736  -13.3474
            7   O6a O    18.8855  -13.3474
            8   C1a C    16.0156  -16.1540
            9   O5a O    17.2056  -14.1506
BOND        8
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C03136                      Compound
NAME        N-Acetyl-D-hexosamine
FORMULA     C8H15NO6
MASS        221.0899
COMMENT     generic compound in reaction hierarchy
REACTION    R08962
ENZYME      2.7.1.162
DBLINKS     PubChem: 6025
            ChEBI: 28009
            PDB-CCD: BM3 LXB LXZ NAA NDG
            NIKKAJI: J2.740.843E
ATOM        15
            1   C1y C     0.3621   -0.0483
            2   C1y C    -0.3310   -0.4586
            3   C1y C     0.3621    0.7552
            4   N1b N     1.0793   -0.4586
            5   C1y C    -1.0172   -0.0483
            6   O1a O    -0.3345   -1.2483
            7   O2x O    -0.3310    1.1517
            8   O1a O     1.0552    1.1517
            9   C5a C     1.7586   -0.8552
            10  C1y C    -1.0172    0.7552
            11  O1a O    -1.7069   -0.4414
            12  C1a C     1.7759   -1.6965
            13  O5a O     2.4483   -0.4586
            14  C1b C    -1.7069    1.1517
            15  O1a O    -2.3931    0.7552
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1
///
ENTRY       C03137                      Compound
NAME        N-Acetyl-D-tryptophan
FORMULA     C13H14N2O3
MASS        246.1004
REACTION    R02481
ENZYME      2.3.1.34
DBLINKS     CAS: 2280-01-5
            PubChem: 6026
            ChEBI: 16734
            NIKKAJI: J207.900C
ATOM        18
            1   C8y C    22.2368  -16.1001
            2   C8y C    23.6092  -16.4108
            3   C8y C    21.5375  -17.2666
            4   C8x C    21.5634  -14.8569
            5   C1b C    24.6646  -15.5109
            6   C8x C    23.6288  -17.7835
            7   N4x N    22.4115  -18.3595
            8   C8x C    20.1130  -17.3107
            9   C8x C    20.1389  -14.8439
            10  C1c C    25.8753  -16.2037
            11  C8x C    19.4074  -16.0742
            12  N1b N    25.8753  -17.6150
            13  C6a C    27.0860  -15.5109
            14  C5a C    27.0989  -18.3208
            15  O6a O    28.3031  -16.2230
            16  O6a O    27.0860  -14.1383
            17  C1a C    27.0989  -19.7256
            18  O5a O    28.3161  -17.6150
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1 #Down
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18    6   7 1
            19    9  11 1
///
ENTRY       C03138                      Compound
NAME        N-Acetylcorticotropin
DBLINKS     PubChem: 6027
///
ENTRY       C03139                      Compound
NAME        N-Amidino-L-aspartate;
            N-Amidino-L-aspartic acid;
            Guanidinosuccinic acid
FORMULA     C5H9N3O4
MASS        175.0593
REACTION    R00777
ENZYME      3.5.3.14
DBLINKS     CAS: 6133-30-8
            PubChem: 6028
            ChEBI: 17072
            3DMET: B00546
            NIKKAJI: J322.537B
ATOM        12
            1   C1c C    19.0271  -13.9173
            2   C1b C    17.7853  -13.2868
            3   N1b N    19.5871  -15.4536
            4   C6a C    20.2754  -13.2868
            5   C6a C    16.6272  -14.0396
            6   C2c C    20.8226  -16.3543
            7   O6a O    21.4723  -14.0203
            8   O6a O    20.2754  -11.9927
            9   O6a O    16.6272  -15.4857
            10  O6a O    15.3467  -13.4091
            11  N1a N    20.7589  -17.7571
            12  N2a N    22.0323  -15.6531
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
///
ENTRY       C03140                      Compound
NAME        N-Amidino-L-glutamate
FORMULA     C6H11N3O4
MASS        189.075
DBLINKS     PubChem: 6029
            NIKKAJI: J2.740.844C
ATOM        13
            1   C1c C    19.5391  -14.2233
            2   C1b C    18.4107  -13.4604
            3   N1b N    19.5896  -15.7755
            4   C6a C    20.8254  -13.7693
            5   C1b C    17.1309  -13.9206
            6   C2c C    18.4233  -16.5004
            7   O6a O    21.9412  -14.5574
            8   O6a O    20.8254  -12.4202
            9   C6a C    16.2734  -12.8678
            10  N1a N    17.2128  -15.8512
            11  N2a N    18.4107  -18.2154
            12  O6a O    14.9243  -13.1647
            13  O6a O    16.7400  -11.5501
BOND        12
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2
///
ENTRY       C03141                      Compound
NAME        N-Benzoylanthranilate
FORMULA     C14H11NO3
MASS        241.0739
REACTION    R02453
ENZYME      2.3.1.144
DBLINKS     CAS: 579-93-1
            PubChem: 6030
            ChEBI: 17331
            KNApSAcK: C00007559
            3DMET: B00547
            NIKKAJI: J95.762C
ATOM        18
            1   C8y C    16.3539  -15.1379
            2   C8y C    15.1526  -14.4522
            3   N1b N    17.5364  -14.4460
            4   C8x C    16.3539  -16.5216
            5   C8x C    13.9701  -15.1379
            6   C6a C    15.1462  -13.0811
            7   C5a C    19.2527  -15.1450
            8   C8x C    15.1526  -17.2198
            9   C8x C    13.9701  -16.5216
            10  O6a O    16.3349  -12.4019
            11  O6a O    13.9575  -12.4081
            12  C8y C    20.3524  -14.3705
            13  O5a O    19.2589  -16.5161
            14  C8x C    21.6239  -15.0310
            15  C8x C    20.3974  -13.0120
            16  C8x C    22.7300  -14.3328
            17  C8x C    21.5610  -12.2950
            18  C8x C    22.7623  -13.0253
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   12  14 1
            14   12  15 2
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18    8   9 2
            19   17  18 2
///
ENTRY       C03142                      Compound
NAME        N-D-Glucosylarylamine
FORMULA     C12H17NO5
MASS        255.1107
REACTION    R02388
ENZYME      2.4.1.71
DBLINKS     PubChem: 6031
            NIKKAJI: J2.060.687H
ATOM        18
            1   C1y C    17.9646  -13.3881
            2   C1y C    17.9646  -14.7559
            3   O2x O    16.7724  -12.7105
            4   N1b N    19.1566  -12.7105
            5   C1y C    16.7724  -15.4398
            6   O1a O    19.1504  -15.4398
            7   C1y C    15.5928  -13.3881
            8   C8y C    20.9178  -13.4894
            9   C1y C    15.5928  -14.7559
            10  O1a O    16.7724  -16.8012
            11  C1b C    14.4257  -12.7105
            12  C8x C    20.9178  -14.8572
            13  C8x C    22.0972  -12.8182
            14  O1a O    14.4257  -15.4398
            15  O1a O    13.3780  -13.5888
            16  C8x C    22.0911  -15.5537
            17  C8x C    23.2832  -13.4958
            18  C8x C    23.2769  -14.8635
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   11  15 1
            15   12  16 2
            16   13  17 1
            17   16  18 1
            18    7   9 1
            19   17  18 2
///
ENTRY       C03145                      Compound
NAME        N-Formyl-L-methionine
FORMULA     C6H11NO3S
MASS        177.046
REACTION    R00653
PATHWAY     ko00270  Cysteine and methionine metabolism
ENZYME      3.5.1.31
DBLINKS     CAS: 4289-98-9
            PubChem: 6033
            ChEBI: 16552
            PDB-CCD: FME
            3DMET: B01634
            NIKKAJI: J208.507K
ATOM        11
            1   C1c C    19.5333  -14.5411
            2   C1b C    18.3853  -13.7736
            3   N1b N    19.5522  -16.1963
            4   C6a C    20.8395  -14.0844
            5   C1b C    17.0791  -14.2430
            6   C4a C    18.3664  -16.8938
            7   O6a O    21.9619  -14.8835
            8   O6a O    20.8395  -12.7272
            9   S2a S    16.2103  -13.1712
            10  O4a O    17.1615  -16.2217
            11  C1a C    14.8976  -13.6342
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    9  11 1
///
ENTRY       C03146                      Compound
NAME        N-Glycolyl-D-glucosamine
FORMULA     C8H15NO7
MASS        237.0849
DBLINKS     PubChem: 6034
            ChEBI: 27459
            NIKKAJI: J2.740.845A
ATOM        16
            1   C1y C    18.0646  -14.8160
            2   C1y C    16.8700  -15.5014
            3   C1y C    18.0646  -13.4455
            4   N1b N    19.2466  -15.5014
            5   C1y C    15.6817  -14.8160
            6   O1a O    16.8700  -16.8658
            7   O2x O    16.8700  -12.7603
            8   O1a O    19.2466  -12.7603
            9   C5a C    21.0260  -14.8979
            10  C1y C    15.6817  -13.4455
            11  O1a O    14.5123  -15.5014
            12  C1b C    22.2078  -15.5769
            13  O5a O    21.0196  -13.5971
            14  C1b C    14.5123  -12.7603
            15  O1a O    23.3899  -14.8915
            16  O1a O    13.4624  -13.6467
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   12  15 1
            15   14  16 1
            16    7  10 1
///
ENTRY       C03147                      Compound
NAME        N-Malonylanthranilate
FORMULA     C10H9NO5
MASS        223.0481
REACTION    R00989
ENZYME      2.3.1.113
DBLINKS     PubChem: 6035
            ChEBI: 16872
            3DMET: B00548
            NIKKAJI: J68.575E
ATOM        16
            1   C8y C    15.7523  -14.4587
            2   C8y C    16.9513  -15.1428
            3   C8x C    14.5720  -15.1428
            4   C6a C    15.7523  -13.0964
            5   N1b N    18.6965  -14.5151
            6   C8x C    16.9513  -16.5239
            7   C8x C    14.5720  -16.5239
            8   O6a O    16.9325  -12.4120
            9   O6a O    14.5658  -12.4184
            10  C5a C    19.8767  -15.1995
            11  C8x C    15.7523  -17.2208
            12  C1b C    21.0570  -14.5151
            13  O5a O    19.8767  -16.5680
            14  C6a C    21.0570  -13.1528
            15  O6a O    22.2373  -12.4686
            16  O6a O    19.8767  -12.4686
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   10  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 2
            16    7  11 2
///
ENTRY       C03148                      Compound
NAME        N-Methyl-L-amino acid
FORMULA     C3H6NO2R
REACTION    R01264
ENZYME      1.5.3.2
DBLINKS     PubChem: 6036
ATOM        7
            1   C1c C    19.4379  -15.3572
            2   C6a C    19.4379  -14.1699
            3   N1b N    18.1308  -16.0489
            4   R   R    20.5304  -15.9509
            5   O6a O    20.4672  -13.4431
            6   O6a O    18.4086  -13.4431
            7   C1a C    16.7480  -15.2162
BOND        6
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C03149                      Compound
NAME        N-Phosphotaurocyamine;
            Taurocyamine phosphate;
            N(omega)-Phosphotaurocyamine
FORMULA     C3H10N3O6PS
MASS        247.0028
REACTION    R03785
PATHWAY     ko00430  Taurine and hypotaurine metabolism
ENZYME      2.7.3.4
DBLINKS     PubChem: 6037
            ChEBI: 16621
            3DMET: B00549
            NIKKAJI: J2.740.856G
ATOM        14
            1   N1b N    15.7150  -14.3855
            2   P1b P    15.7789  -13.0287
            3   C2c C    15.7150  -15.7362
            4   O1c O    14.4282  -13.0287
            5   O1c O    17.1357  -13.0287
            6   O1c O    15.7789  -11.6780
            7   N1b N    16.8852  -16.4145
            8   N2a N    14.5450  -16.4145
            9   C1b C    18.5781  -15.6429
            10  C1b C    19.7732  -16.4707
            11  S4a S    21.1239  -16.4582
            12  O1d O    22.4807  -16.4582
            13  O1d O    21.1176  -15.1075
            14  O1d O    21.1239  -17.8150
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   11  14 2
///
ENTRY       C03150                      Compound
NAME        N-Ribosylnicotinamide;
            1-(beta-D-Ribofuranosyl)nicotinamide
FORMULA     C11H15N2O5
MASS        255.0981
REACTION    R01273 R02294 R02323 R02324 R07361
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      1.10.99.2       2.4.2.1         2.7.1.22        3.1.3.5
            3.2.2.1
DBLINKS     CAS: 1341-23-7
            PubChem: 6038
            ChEBI: 15927
            PDB-CCD: NNR
            3DMET: B01635
            NIKKAJI: J490.568G
ATOM        18
            1   C1y C    -0.1448   -0.9069
            2   N5y N     0.5517    0.1172 #+
            3   O2x O    -0.7552   -0.4690
            4   C1y C    -0.3759   -1.6241
            5   C8x C     1.2103    0.5000
            6   C8x C    -0.0966    0.5000
            7   C1y C    -1.3586   -0.9069
            8   C1y C    -1.1310   -1.6241
            9   O1a O     0.0655   -2.2310
            10  C8y C     1.2103    1.2586
            11  C8x C    -0.0966    1.2586
            12  C1b C    -2.0690   -0.6724
            13  O1a O    -1.5724   -2.2276
            14  C8x C     0.5517    1.6345
            15  C5a C     1.8586    1.6379
            16  O1a O    -2.2241    0.0621
            17  N1a N     2.5103    1.2621
            18  O5a O     1.8724    2.4241
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18    7   8 1
            19   11  14 2
///
ENTRY       C03151                      Compound
NAME        N2-Acylated Arg-CH2Cl
FORMULA     C8H14ClN4O2R
ENZYME      3.4.22.8 (I)
DBLINKS     PubChem: 6039
ATOM        16
            1   C1c C    20.8355  -14.8438
            2   C1b C    19.7297  -14.1046
            3   C5a C    22.0756  -14.4039
            4   N1b N    20.8293  -16.3255
            5   C1b C    18.4836  -14.5506
            6   C1b C    23.1630  -15.1737
            7   O5a O    22.0756  -13.0905
            8   C5a C    19.6748  -16.9791
            9   C1b C    17.6467  -13.5304
            10  X   Cl   23.1568  -16.7070
            11  O5a O    19.6748  -18.3107
            12  R   R    18.5263  -16.3071
            13  N1b N    16.0368  -13.5366
            14  C2c C    15.2493  -12.2997
            15  N1a N    13.6364  -12.2997
            16  N2a N    15.9456  -11.1269
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
///
ENTRY       C03152                      Compound
NAME        N2-Acylated Lys-CH2Cl
FORMULA     C8H14ClN2O2R
ENZYME      3.4.22.8 (I)
DBLINKS     PubChem: 6040
ATOM        14
            1   C1c C     0.6276    0.1172
            2   C5a C     1.3310    0.3655
            3   N1b N     0.6241   -0.6586
            4   C1b C     0.0138    0.5414
            5   C1b C     1.9448   -0.0655
            6   O5a O     1.3310    1.1069
            7   C5a C    -0.3621   -1.1069
            8   C1b C    -0.6966    0.2828
            9   X   Cl    1.9448   -0.6586
            10  O5a O    -1.0069   -0.7241
            11  R   R    -0.3621   -1.8552
            12  C1b C    -1.1759    0.8621
            13  C1b C    -1.8655    0.6138
            14  N1a N    -2.3414    1.1828
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
///
ENTRY       C03153                      Compound
NAME        N5-Methyl-L-glutamine
FORMULA     C6H12N2O3
MASS        160.0848
REACTION    R01585
ENZYME      6.3.4.12
DBLINKS     PubChem: 6041
            ChEBI: 17592
            PDB-CCD: MEQ
            NIKKAJI: J369.922F
ATOM        11
            1   C1b C    19.1316  -14.7301
            2   C1b C    17.9009  -15.1766
            3   C1c C    20.2117  -15.5302
            4   C5a C    17.0683  -14.1510
            5   C6a C    21.4485  -15.0319
            6   N1a N    20.3335  -16.8671
            7   N1b N    15.4152  -14.8279
            8   O5a O    17.5269  -12.8961
            9   O6a O    22.5863  -15.7920
            10  O6a O    21.4485  -13.7165
            11  C1a C    14.2629  -13.5283
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
///
ENTRY       C03154                      Compound
NAME        N6'-Acetylkanamycin-B
FORMULA     C20H39N5O11
MASS        525.2646
REACTION    R01889
ENZYME      2.3.1.82
DBLINKS     PubChem: 6042
            ChEBI: 18142
            NIKKAJI: J2.740.859A
ATOM        36
            1   O2a O    20.3000  -14.9800
            2   C1y C    21.5600  -14.2800
            3   O2x O    22.7500  -14.9800
            4   C1y C    23.9400  -14.2800
            5   C1y C    23.9400  -12.8800
            6   C1y C    22.7500  -12.1800
            7   C1y C    21.5600  -12.8800
            8   C1b C    25.2000  -14.9800
            9   N1b N    25.2000  -16.3800
            10  N1a N    20.3000  -12.1800
            11  C1y C    20.3700  -16.3800
            12  C1y C    21.5600  -17.0800
            13  C1x C    21.5600  -18.4800
            14  C1y C    20.3700  -19.1800
            15  C1y C    19.1800  -18.4800
            16  C1y C    19.1800  -17.0800
            17  N1a N    22.7500  -16.3800
            18  N1a N    20.3700  -20.5800
            19  O1a O    17.9200  -16.4500
            20  O2a O    17.9900  -19.2500
            21  C1y C    16.7300  -19.9500
            22  C1y C    16.7300  -21.3500
            23  C1y C    15.5400  -22.0500
            24  C1y C    14.3500  -21.3500
            25  C1y C    14.3500  -19.9500
            26  O2x O    15.5400  -19.2500
            27  O1a O    17.9900  -22.0500
            28  O1a O    13.0900  -22.0500
            29  C1b C    13.0900  -19.2500
            30  N1a N    15.5400  -23.4500
            31  O1a O    11.9000  -19.9500
            32  O1a O    22.6800  -10.7800
            33  O1a O    25.1300  -12.1800
            34  C5a C    26.4124  -17.0800
            35  C1a C    27.6079  -16.3896
            36  O5a O    26.4125  -18.4798
BOND        38
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   23  30 1 #Up
            25   13  14 1
            26   29  31 1
            27   14  15 1
            28    6  32 1 #Up
            29   15  16 1
            30    5  33 1 #Down
            31   16  11 1
            32    2   1 1 #Down
            33   12  17 1 #Up
            34    4   8 1 #Up
            35   14  18 1 #Up
            36    9  34 1
            37   34  35 1
            38   34  36 2
///
ENTRY       C03156                      Compound
NAME        O-Feruloylgalactarate;
            O-Feruloylgalactaric acid;
            2'-(E)-O-Feruloylgalactaric acid
FORMULA     C16H18O11
MASS        386.0849
REACTION    R03727
ENZYME      2.3.1.130
DBLINKS     PubChem: 6043
            ChEBI: 16590 52785
            NIKKAJI: J2.740.860E
ATOM        27
            1   O6a O    28.4285  -22.8263
            2   C6a C    27.2381  -23.5266
            3   C1c C    25.9777  -22.8263
            4   O6a O    27.2381  -24.9270
            5   C1c C    24.7874  -23.5266
            6   O7a O    25.9777  -21.4259
            7   C1c C    23.5970  -22.8263
            8   O1a O    24.7874  -24.9270
            9   C1c C    22.3366  -23.5266
            10  O1a O    23.5970  -21.4259
            11  C6a C    21.1462  -22.8263
            12  O1a O    22.3366  -24.9270
            13  O6a O    19.9558  -23.5266
            14  O6a O    21.1462  -21.4259
            15  C8y C    32.9799  -18.9751
            16  C8y C    32.2797  -20.2355
            17  C8x C    32.2797  -17.7848
            18  C8x C    30.8793  -20.2355
            19  C8x C    30.8793  -17.7848
            20  C8y C    30.1790  -19.0452
            21  C2b C    28.7786  -19.0452
            22  C2b C    28.1484  -20.2355
            23  C7a C    26.6779  -20.2355
            24  O6a O    25.9777  -19.0452
            25  O2a O    32.9799  -21.4259
            26  C1a C    34.3803  -21.4259
            27  O1a O    34.3803  -18.9751
BOND        27
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 1 #Up
            6     5   7 1
            7     5   8 1 #Up
            8     7   9 1
            9     7  10 1 #Down
            10    9  11 1
            11    9  12 1 #Down
            12   11  13 1
            13   11  14 2
            14   15  16 1
            15   15  17 2
            16   16  18 2
            17   17  19 1
            18   18  20 1
            19   20  21 1
            20   21  22 2
            21   22  23 1
            22   23   6 1
            23   23  24 2
            24   19  20 2
            25   16  25 1
            26   25  26 1
            27   15  27 1
///
ENTRY       C03157                      Compound
NAME        O-Phospho-tau-protein
REACTION    R03744
ENZYME      2.7.11.26
DBLINKS     PubChem: 6044
///
ENTRY       C03160                      Compound
NAME        2-Succinylbenzoyl-CoA;
            o-Succinylbenzoyl-CoA;
            Succinylbenzoyl-CoA
FORMULA     C32H44N7O20P3S
MASS        971.1575
REACTION    R04030 R04150 R05455 R07263
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.1.3.36        6.2.1.26
DBLINKS     PubChem: 6045
            ChEBI: 15509
            3DMET: B04881
            NIKKAJI: J1.968.559D
ATOM        63
            1   N4y N    34.0745  -23.9777
            2   C1y C    33.5441  -26.2049
            3   C8y C    31.8356  -23.9777
            4   C8x C    34.0804  -22.6875
            5   O2x O    32.4839  -25.4388
            6   C1y C    33.1554  -27.4126
            7   C8y C    31.8356  -22.6875
            8   N5x N    30.7104  -24.6375
            9   N5x N    32.9611  -22.0335
            10  C1y C    31.4409  -26.1871
            11  C1y C    31.8474  -27.4126
            12  O1a O    33.8391  -28.3028
            13  C8y C    30.7104  -22.0453
            14  C8x C    29.6026  -23.9777
            15  C1b C    30.2449  -25.8099
            16  O2b O    31.1935  -28.3317
            17  N5x N    29.6026  -22.6875
            18  N1a N    30.7104  -20.8314
            19  O2b O    28.5595  -26.7112
            20  P1b P    29.8324  -28.3199
            21  P1b P    26.4449  -26.6643
            22  O1c O    29.8563  -27.0299
            23  O1c O    28.6480  -28.2791
            24  O1c O    29.8910  -29.6102
            25  O2c O    26.4449  -29.4449
            26  O1c O    26.4567  -25.2977
            27  O1c O    25.2308  -26.7112
            28  P1b P    26.4506  -32.1312
            29  O2b O    27.7882  -32.1018
            30  O1c O    26.4334  -33.6453
            31  O1c O    25.1663  -32.1076
            32  C1b C    28.8898  -31.4653
            33  C1d C    30.0033  -32.1018
            34  C1c C    31.1110  -31.4653
            35  C1a C    29.9857  -33.2446
            36  C1a C    29.9739  -30.8524
            37  C5a C    32.2245  -32.1018
            38  O1a O    31.1110  -30.3922
            39  N1b N    33.3321  -31.4653
            40  O5a O    32.2245  -33.3158
            41  C1b C    34.4398  -32.1018
            42  C1b C    35.5533  -31.4653
            43  C5a C    36.6609  -32.1018
            44  N1b N    37.7687  -31.4653
            45  O5a O    36.6609  -33.3861
            46  C1b C    38.8821  -32.1018
            47  C1b C    39.9898  -31.4596
            48  S2a S    41.0972  -32.1018
            49  C5a C    42.2934  -31.4146
            50  C1b C    43.5008  -32.1152
            51  O5a O    42.2962  -30.0301
            52  C1b C    44.6852  -31.4348
            53  C5a C    45.8751  -32.1254
            54  C8y C    47.0681  -31.4400
            55  O5a O    45.8721  -33.5298
            56  C8x C    48.2536  -32.1279
            57  C8x C    49.4676  -31.4306
            58  C8x C    49.4707  -30.0306
            59  C8x C    48.2852  -29.3426
            60  C8y C    47.0712  -30.0400
            61  C6a C    45.8328  -29.3211
            62  O6a O    44.6279  -30.0131
            63  O6a O    45.8361  -27.9301
BOND        66
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  11 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   49  51 2
            54   50  52 1
            55   52  53 1
            56   53  54 1
            57   53  55 2
            58   54  56 2
            59   56  57 1
            60   57  58 2
            61   58  59 1
            62   59  60 2
            63   54  60 1
            64   60  61 1
            65   61  62 1
            66   61  63 2
///
ENTRY       C03161                      Compound
NAME        Oxidized flavoprotein
REACTION    R01348 R01840 R01842 R02351 R02501 R02503 R03087 R03629
            R03697 R04121 R04122 R04759 R04761 R05259 R08053 R08054
            R08055 R08066 R08068 R08225 R08257 R08264 R08265 R08551
            R08785 R08840 R08841
ENZYME      1.6.2.4         1.14.14.1       1.14.14.-       1.14.15.3
DBLINKS     PubChem: 6046
///
ENTRY       C03162                      Compound
NAME        Oxidized plastocyanin
REACTION    R03817 R08409
ENZYME      1.10.99.1
DBLINKS     PubChem: 6047
///
ENTRY       C03164                      Compound
NAME        Phenanthrene-3,4-diol;
            3,4-Dihydroxyphenanthrene
FORMULA     C14H10O2
MASS        210.0681
REACTION    R04151 R05650 R09166
PATHWAY     ko00626  Naphthalene and anthracene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.49        1.3.-.-         1.13.11.-
DBLINKS     PubChem: 6048
            ChEBI: 16760
            3DMET: B00550
            NIKKAJI: J135.088I
ATOM        16
            1   C8y C    25.5507  -12.7687
            2   C8y C    24.3946  -13.5826
            3   C8y C    26.8677  -13.4915
            4   C8y C    25.5513  -11.4240
            5   C8y C    24.3939  -14.9273
            6   C8x C    23.1475  -12.8599
            7   C8x C    26.8770  -14.8721
            8   C8x C    28.0096  -12.8095
            9   C8y C    26.8133  -10.6702
            10  O1a O    24.4002  -10.7255
            11  C8x C    25.6751  -15.5900
            12  C8x C    23.2620  -15.6452
            13  C8x C    22.0057  -13.5419
            14  C8x C    28.0245  -11.3329
            15  O1a O    26.8140   -9.3256
            16  C8x C    21.9808  -14.9826
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    8  14 2
            14    9  15 1
            15   12  16 2
            16    7  11 2
            17    9  14 1
            18   13  16 1
///
ENTRY       C03166                      Compound
NAME        Phosphoguanidinoacetate;
            Guanidinoacetate phosphate
FORMULA     C3H8N3O5P
MASS        197.0202
REACTION    R02575
PATHWAY     ko00330  Arginine and proline metabolism
ENZYME      2.7.3.1
DBLINKS     PubChem: 6049
            ChEBI: 16034
            3DMET: B00551
            NIKKAJI: J2.740.866D
ATOM        12
            1   P1b P    15.0216  -14.5858
            2   N1b N    16.6448  -14.5858
            3   O1c O    13.7872  -14.5858
            4   O1c O    15.0216  -13.2813
            5   O1c O    15.0216  -15.8963
            6   C2c C    18.3542  -15.2449
            7   N1b N    19.5544  -14.5257
            8   N2a N    18.3542  -16.5553
            9   C1b C    20.9309  -15.1806
            10  C6a C    22.0671  -14.3213
            11  O6a O    23.2673  -14.9706
            12  O6a O    22.0671  -13.0107
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C03167                      Compound
NAME        Phosphonoacetaldehyde;
            2-Phosphonoacetaldehyde;
            2-Oxoethylphosphonate
FORMULA     C2H5O4P
MASS        123.9925
REACTION    R00747 R04053 R04152 R04251 R08861 R08883 R08884 R08885
            R08886
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.-         2.6.1.37        3.11.1.1        4.1.1.82
DBLINKS     PubChem: 6050
            ChEBI: 18124
            KNApSAcK: C00000799
            PDB-CCD: POA
            3DMET: B00552
            NIKKAJI: J431.380A
ATOM        7
            1   C1b C    18.6128  -14.8031
            2   P1b P    17.2093  -14.8031
            3   C4a C    19.8233  -14.1012
            4   O1c O    15.8121  -14.8031
            5   O1c O    17.2093  -13.3993
            6   O1c O    17.2093  -16.2001
            7   O4a O    21.0338  -14.8031
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
///
ENTRY       C03168                      Compound
NAME        Poly(D-galactosamine)
FORMULA     (C6H11NO5)n
DBLINKS     PubChem: 6051
ATOM        14
            1   C1y C    -0.6069   -0.3414
            2   C1y C    -0.6069    0.4862
            3   C1y C     0.1103   -0.7586
            4   O1a O    -1.3138   -0.7586
            5   O2x O     0.1103    0.9000
            6   C1b C    -1.3138    0.9000
            7   C1y C     0.8379   -0.3414
            8   O1a O     0.1103   -1.5862
            9   Z   *    -2.4655   -0.7586
            10  C1y C     0.8379    0.4862
            11  O1a O    -1.9517    0.3655
            12  N1a N     1.5552   -0.7586
            13  O1a O     1.5552    0.9000
            14  Z   *     2.7483    0.9034
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12   10  13 1 #Down
            13   13  14 1
            14    7  10 1
BRACKET     1    -1.9483   -1.1621   -1.9483   -0.3207
            1     2.1517    1.3276    2.1517    0.4966
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8  10  11  12  13
  REPEAT    1
///
ENTRY       C03169                      Compound
NAME        Pyrimidine nucleoside;
            N-D-Ribosylpyrimidine
FORMULA     C9H13N2O4
MASS        213.0875
COMMENT     generic compound in reaction hierarchy
REACTION    R02172 R02298
ENZYME      2.4.2.2         3.2.2.8
DBLINKS     PubChem: 6052
            NIKKAJI: J2.740.869I
ATOM        15
            1   C1y C    28.0413  -22.4649
            2   N5y N    28.8527  -20.6670 #+
            3   O2x O    26.9323  -21.6710
            4   C1y C    27.6151  -23.7607
            5   C8x C    30.0434  -19.9782
            6   C8x C    27.6794  -19.9782
            7   C1y C    25.8465  -22.4649
            8   C1y C    26.2551  -23.7607
            9   O1a O    28.4207  -24.8522
            10  C8x C    30.0434  -18.6006
            11  N5x N    27.6794  -18.6006
            12  C1b C    24.5565  -22.0386
            13  O1a O    25.4496  -24.8522
            14  C8x C    28.8527  -17.9294
            15  O1a O    24.2763  -20.7137
BOND        16
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   12  15 1
            15    7   8 1
            16   11  14 2
///
ENTRY       C03170                      Compound
NAME        Trypanothione disulfide;
            Oxidized trypanothione
FORMULA     C27H47N9O10S2
MASS        721.2887
REACTION    R03821 R08358 R08361 R08362 R08364
PATHWAY     ko00480  Glutathione metabolism
            ko01100  Metabolic pathways
ENZYME      1.8.1.12        1.11.1.15       1.17.4.1
DBLINKS     CAS: 96304-42-6
            PubChem: 6053
            ChEBI: 35490
            PDB-CCD: TS2
            NIKKAJI: J634.980C
ATOM        48
            1   C1c C    28.7191  -18.2779
            2   N1b N    27.5302  -18.9654
            3   C5a C    28.7191  -16.9091
            4   C1b C    29.9197  -18.9654
            5   C5a C    26.3484  -18.2779
            6   N1b N    29.9197  -16.2217
            7   O5a O    27.5302  -16.2217
            8   S3a S    31.0956  -18.2779
            9   C1b C    25.1594  -18.9654
            10  O5a O    26.3484  -16.9091
            11  C1b C    31.0956  -16.9091
            12  C1b C    23.9774  -18.2779
            13  C5a C    32.2845  -16.2217
            14  C1c C    22.7828  -18.9654
            15  N1b N    33.4665  -16.9091
            16  O5a O    32.2845  -14.8527
            17  C6a C    21.5881  -18.2779
            18  N1a N    22.7828  -20.3342
            19  C1b C    34.6555  -16.2217
            20  O6a O    20.4120  -18.9654
            21  O6a O    21.5881  -16.9091
            22  C1b C    35.8561  -16.9091
            23  C1b C    35.8561  -18.2779
            24  C1b C    37.0321  -18.9654
            25  N1b N    37.0321  -20.3342
            26  C1b C    35.8561  -21.0159
            27  C1b C    35.8561  -22.3906
            28  C1b C    34.6555  -23.0722
            29  N1b N    33.4665  -22.3906
            30  C5a C    32.2845  -23.0722
            31  C1b C    31.0956  -22.3906
            32  O5a O    32.2845  -24.4600
            33  N1b N    29.9197  -23.0722
            34  C5a C    28.7191  -22.3906
            35  C1c C    28.7191  -21.0159
            36  O5a O    27.5302  -23.0722
            37  N1b N    27.5302  -20.3342
            38  C1b C    29.9197  -20.3342
            39  C5a C    26.3484  -21.0159
            40  S3a S    31.0956  -21.0159
            41  C1b C    26.3484  -22.3906
            42  O5a O    25.1594  -20.3342
            43  C1b C    25.1594  -23.0722
            44  C1c C    25.1594  -24.4600
            45  C6a C    23.9774  -25.1415
            46  N1a N    26.3484  -25.1415
            47  O6a O    22.7828  -24.4600
            48  O6a O    23.9774  -26.5162
BOND        48
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 1 #Down
            18   15  19 1
            19   17  20 1
            20   17  21 2
            21   19  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36   35  37 1 #Up
            37   35  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 2
            42   41  43 1
            43   43  44 1
            44   44  45 1
            45   44  46 1 #Down
            46   45  47 1
            47   45  48 2
            48    8  40 1
///
ENTRY       C03172                      Compound
NAME        S-Methyl-L-methionine
FORMULA     C6H14NO2S
MASS        164.0745
REACTION    R00649
ENZYME      2.1.1.12
DBLINKS     PubChem: 6054
            ChEBI: 17728
            NIKKAJI: J245.654K
ATOM        10
            1   C1c C     0.6448   -0.2897
            2   C1b C    -0.0690    0.1241
            3   C6a C     1.3621    0.1241
            4   N1a N     0.6448   -1.1138
            5   C1b C    -0.7897   -0.2897
            6   O6a O     2.0828   -0.2897
            7   O6a O     1.3621    0.9483
            8   S0  S    -1.5069    0.1241 #+
            9   C1a C    -2.2241   -0.2897
            10  C1a C    -1.5069    0.9483
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 1
///
ENTRY       C03173                      Compound
NAME        S-Methylthioglycolate;
            (Methylthio)acetic acid
FORMULA     C3H6O2S
MASS        106.0089
REACTION    R04153
ENZYME      2.1.1.3
DBLINKS     CAS: 2444-37-3
            PubChem: 6055
            ChEBI: 47870
            PDB-CCD: MTG
            3DMET: B00553
            NIKKAJI: J135.765D
ATOM        6
            1   C1b C    18.4206  -13.6946
            2   C6a C    19.6300  -14.3959
            3   S2a S    17.2048  -14.3959
            4   O6a O    19.6235  -15.9382
            5   O6a O    20.8395  -13.6946
            6   C1a C    15.9954  -13.6946
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       C03174                      Compound
NAME        S-Succinylglutathione
FORMULA     C14H21N3O9S
MASS        407.0999
REACTION    R00499
ENZYME      3.1.2.13
DBLINKS     PubChem: 6056
            ChEBI: 15892
            NIKKAJI: J2.741.080D
ATOM        27
            1   C1c C     0.5345    0.8000
            2   N1b N    -0.1172    1.1724
            3   C1b C     0.5448   -0.0897
            4   C5a C     1.1828    1.1724
            5   C5a C    -0.7655    0.8000
            6   S2a S     0.0172   -0.8207
            7   N1b N     1.9586    0.6241
            8   O5a O     1.1828    1.9241
            9   C1b C    -1.4172    1.1724
            10  O5a O    -0.7655    0.0483
            11  C5a C     0.6586   -1.2069
            12  C1b C     2.6897    1.2690
            13  C1b C    -2.0655    0.8000
            14  C1b C     0.6621   -1.9897
            15  O5a O     1.3138   -0.8414
            16  C6a C     3.3379    0.8931
            17  C1c C    -2.7138    1.1724
            18  C1b C    -0.0138   -2.3172
            19  O6a O     3.3379    0.1448
            20  O6a O     3.9862    1.2724
            21  C6a C    -3.3655    0.8000
            22  N1a N    -2.7138    1.9241
            23  C6a C    -0.0276   -3.0690
            24  O6a O    -4.0138    1.1759
            25  O6a O    -3.3621    0.0483
            26  O6a O    -0.6828   -3.4276
            27  O6a O     0.6172   -3.4517
BOND        26
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 1 #Up
            21   17  22 1
            22   18  23 1
            23   21  24 1
            24   21  25 2
            25   23  26 1
            26   23  27 2
///
ENTRY       C03175                      Compound
NAME        Shikimate 3-phosphate;
            Shikimate 5-phosphate
FORMULA     C7H11O8P
MASS        254.0192
REACTION    R02412 R03460
PATHWAY     ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.19        2.7.1.71
DBLINKS     PubChem: 6057
            ChEBI: 17052
            KNApSAcK: C00000002
            PDB-CCD: S3P
            3DMET: B01636
            NIKKAJI: J746.034A
ATOM        16
            1   P1b P    15.9831  -16.4982
            2   O2b O    17.3811  -16.4982
            3   O1c O    14.5851  -16.4982
            4   O1c O    15.9831  -15.1002
            5   O1c O    15.9766  -17.8899
            6   C1y C    18.5932  -15.8056
            7   C1y C    19.7989  -16.5175
            8   C2x C    18.5932  -14.3947
            9   C1y C    21.0238  -15.8056
            10  O1a O    19.7989  -17.9156
            11  C2y C    19.7989  -13.6958
            12  C1x C    21.0238  -14.3947
            13  O1a O    22.2360  -16.4982
            14  C6a C    19.7989  -12.3041
            15  O6a O    21.0046  -11.6050
            16  O6a O    18.5869  -11.6115
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 2
            11    9  12 1
            12    9  13 1 #Up
            13   11  14 1
            14   14  15 1
            15   14  16 2
            16   11  12 1
///
ENTRY       C03176                      Compound
NAME        Steroid hydroperoxide
FORMULA     C19H32O2
MASS        292.2402
DBLINKS     PubChem: 6058
            NIKKAJI: J2.741.273D
ATOM        21
            1   C1y C    20.4872  -15.5030
            2   C1y C    19.2154  -14.8144
            3   C1y C    21.6955  -14.8018
            4   C1x C    20.5385  -16.8802
            5   C1z C    18.0895  -15.5093
            6   C1x C    19.2729  -13.4183
            7   C1z C    21.7018  -13.4057
            8   C1x C    23.0164  -15.2276
            9   C1x C    19.2916  -17.5814
            10  C1y C    18.0895  -16.8866
            11  C1x C    16.8938  -14.8331
            12  C1a C    18.0833  -14.1508
            13  C1x C    20.4811  -12.7109
            14  C1x C    23.0289  -12.9802
            15  C1a C    21.7205  -12.0034
            16  C1x C    23.8365  -14.1132
            17  C1x C    16.8938  -17.5814
            18  C1x C    15.7168  -15.5093
            19  C1y C    15.7168  -16.8866
            20  O2a O    14.5337  -17.5627
            21  O1a O    13.0061  -16.6362
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  19 1
///
ENTRY       C03177                      Compound
NAME        Streptamine phosphate
FORMULA     C6H15N2O7P
MASS        258.0617
DBLINKS     PubChem: 6059
            ChEBI: 9279
            NIKKAJI: J2.741.275K
ATOM        16
            1   P1b P    15.9786  -13.3705
            2   O2b O    17.3886  -13.3705
            3   O1c O    14.5817  -13.3705
            4   O1c O    15.9786  -11.9670
            5   O1c O    15.9723  -14.7676
            6   C1y C    18.5862  -14.0724
            7   C1y C    18.5862  -15.4695
            8   C1y C    19.7966  -13.3705
            9   C1y C    19.7966  -16.1711
            10  O1a O    17.3886  -16.1711
            11  C1y C    21.0197  -14.0724
            12  O1a O    19.7966  -11.9736
            13  C1y C    21.0197  -15.4695
            14  N1a N    19.7966  -17.5683
            15  N1a N    22.2367  -13.3705
            16  O1a O    22.2367  -16.1711
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1 #Down
            15   13  16 1 #Up
            16   11  13 1
///
ENTRY       C03178                      Compound
NAME        Tetrahydroxypteridine
FORMULA     C6H4N4O4
MASS        196.0233
REACTION    R04154
ENZYME      5.5.1.3
DBLINKS     PubChem: 6060
            ChEBI: 17410
            3DMET: B00554
            NIKKAJI: J1.397.397K
ATOM        14
            1   C8y C    18.4359  -13.4130
            2   C8y C    18.4359  -14.8093
            3   N5x N    17.2178  -12.7179
            4   N5x N    19.6537  -12.6989
            5   C8y C    19.6600  -15.5172
            6   N5x N    17.2178  -15.5234
            7   C8y C    16.0192  -13.4130
            8   C8y C    20.8779  -13.4003
            9   N5x N    20.8843  -14.8158
            10  O1a O    19.6600  -16.9009
            11  C8y C    16.0192  -14.8093
            12  O1a O    14.8139  -12.7179
            13  O1a O    22.0767  -12.7052
            14  O1a O    14.8139  -15.4981
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   11  14 1
            14    7  11 1
            15    8   9 1
///
ENTRY       C03179                      Compound
NAME        Transferrin[Fe(III)]2
REACTION    R04123 R04155
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.16.1.2
DBLINKS     PubChem: 6061
///
ENTRY       C03183                      Compound
NAME        Z-Gly-Pro-Leu-Gly-Pro
FORMULA     C28H39N5O8
MASS        573.2799
DBLINKS     CAS: 2646-61-9
            PubChem: 6062
            NIKKAJI: J759.140C
ATOM        41
            1   C1y C     0.5345    0.5724
            2   N1y N     0.2862    1.2793
            3   C5a C     0.1034   -0.0345
            4   C1x C     1.2414    0.5586
            5   C1x C     0.8897    1.7241
            6   C5a C    -0.3276    1.7103
            7   N1b N     0.4172   -0.7379
            8   O5a O    -0.6931   -0.0517
            9   C1x C     1.4966    1.2724
            10  C1b C    -1.0207    1.4690
            11  O5a O    -0.3276    2.4414
            12  C1c C     0.4172   -1.4862
            13  N1b N    -1.0345    0.7414
            14  C5a C     1.0724   -1.8586
            15  C1b C    -0.2345   -1.8586
            16  C7a C    -2.2034    0.4103
            17  N1b N     1.7207   -1.4862
            18  O5a O     1.0724   -2.6069
            19  C1c C    -0.8793   -1.4862
            20  O7a O    -2.8552    0.7828
            21  O6a O    -2.2000   -0.3379
            22  C1b C     1.7069   -0.7414
            23  C1a C    -1.5621   -1.7966
            24  C1a C    -0.8759   -0.7448
            25  C1b C    -2.8483    1.5414
            26  C5a C     2.4172   -0.4621
            27  C8y C    -3.5034    1.9103
            28  N1y N     3.0310   -0.8931
            29  O5a O     2.4172    0.2724
            30  C8x C    -3.5069    2.6724
            31  C8x C    -4.1552    1.5241
            32  C1y C     3.2793   -1.6000
            33  C1x C     3.6345   -0.4483
            34  C8x C    -4.1655    3.0345
            35  C8x C    -4.8138    1.9000
            36  C1x C     4.0138   -1.6103
            37  C6a C     2.8448   -2.2034
            38  C1x C     4.2414   -0.9000
            39  C8x C    -4.8207    2.6517
            40  O6a O     2.0345   -2.2103
            41  O6a O     3.1552   -2.9103
BOND        43
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    6  11 2
            11   12   7 1 #Down
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   22  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   27  31 2
            31   28  32 1
            32   28  33 1
            33   30  34 2
            34   31  35 1
            35   32  36 1
            36   32  37 1 #Up
            37   33  38 1
            38   34  39 1
            39   37  40 1
            40   37  41 2
            41    5   9 1
            42   35  39 2
            43   36  38 1
///
ENTRY       C03184                      Compound
NAME        Zinc protoporphyrin-9;
            Zinc protoporphyrin
FORMULA     C34H32N4O4Zn
MASS        624.1715
ENZYME      1.14.99.3 (I)
DBLINKS     CAS: 15442-64-5 137090-60-9
            PubChem: 6063
            ChEBI: 28783
            PDB-CCD: ZNH
ATOM        43
            1   N4y N     0.4034    0.7621
            2   C8y C    -0.3310    1.2966
            3   C8y C     1.1379    1.2966
            4   Z   Zn    0.3931   -0.6069
            5   C8y C    -0.0517    2.1552
            6   C8x C    -1.1931    1.0138
            7   C8y C     0.8552    2.1552
            8   C8x C     1.9931    1.0138
            9   N4y N     0.4034   -1.9207
            10  C1b C    -0.5724    2.8828
            11  C8y C    -1.4724    0.1552
            12  C1a C     1.3793    2.8828
            13  C8y C     2.2724    0.1552
            14  C8y C    -0.3310   -2.4483
            15  C8y C     1.1379   -2.4483
            16  C1b C    -0.2103    3.7069
            17  C8y C    -2.3345   -0.1241
            18  N5x N    -0.9379   -0.5793
            19  N5x N     1.7414   -0.5793
            20  C8y C     3.1345   -0.1241
            21  C8y C    -0.0517   -3.3103
            22  C8x C    -1.1931   -2.1690
            23  C8x C     1.9931   -2.1690
            24  C8y C     0.8552   -3.3103
            25  C6a C    -0.7414    4.4414
            26  C8y C    -2.3345   -1.0276
            27  C1b C    -3.0586    0.4000
            28  C8y C    -1.4724   -1.3069
            29  C8y C     2.2724   -1.3069
            30  C8y C     3.1345   -1.0276
            31  C1a C     3.8552    0.4000
            32  C2b C    -0.5724   -4.0310
            33  C1a C     1.3793   -4.0310
            34  O6a O    -0.3690    5.2690
            35  O6a O    -1.6310    4.3517
            36  C1a C    -3.0517   -1.5552
            37  C1b C    -2.9586    1.2966
            38  C2b C     3.8552   -1.5552
            39  C2a C    -0.2103   -4.8586
            40  C6a C    -3.6931    1.8379
            41  C2a C     4.6828   -1.1862
            42  O6a O    -3.5966    2.7310
            43  O6a O    -4.5069    1.4724
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20   14  21 2
            21   14  22 1
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   17  26 2
            26   17  27 1
            27   18  28 1
            28   19  29 1
            29   20  30 2
            30   20  31 1
            31   21  32 1
            32   24  33 1
            33   25  34 1
            34   25  35 2
            35   26  36 1
            36   27  37 1
            37   30  38 1
            38   32  39 2
            39   37  40 1
            40   38  41 2
            41   40  42 1
            42   40  43 2
            43    5   7 2
            44   21  24 1
            45   22  28 2
            46   23  29 2
            47   26  28 1
            48   29  30 1
///
ENTRY       C03185                      Compound
NAME        [Glycogen-synthase D]
REACTION    R04156
ENZYME      3.1.3.42
DBLINKS     PubChem: 6064
///
ENTRY       C03186                      Compound
NAME        [Glycogen-synthase I]
REACTION    R04156
ENZYME      3.1.3.42
DBLINKS     PubChem: 6065
///
ENTRY       C03187                      Compound
NAME        dTDP-6-deoxy-L-talose
FORMULA     C16H26N2O15P2
MASS        548.0808
REACTION    R02776
ENZYME      1.1.1.134
DBLINKS     PubChem: 6066
            ChEBI: 17307
            3DMET: B01637
            NIKKAJI: J1.003.358F
ATOM        35
            1   C1y C    27.9782  -16.9459
            2   N4y N    28.6984  -14.9052
            3   O2x O    26.8599  -16.1434
            4   C1x C    27.5486  -18.2599
            5   C8y C    27.5107  -14.1976
            6   C8x C    29.9113  -14.1976
            7   C1y C    25.7543  -16.9459
            8   C1y C    26.1713  -18.2599
            9   N4x N    27.5107  -12.8077
            10  O5x O    26.3229  -14.8799
            11  C8y C    29.9113  -12.8077
            12  C1b C    24.4465  -16.5162
            13  O1a O    25.3562  -19.3718
            14  C8y C    28.7047  -12.1252
            15  C1a C    31.0991  -12.1190
            16  O2b O    23.4231  -17.4323
            17  O5x O    28.6984  -10.7480
            18  P1b P    22.0456  -17.4259
            19  O2c O    20.6748  -17.4259
            20  O1c O    22.0521  -16.0550
            21  O1c O    22.0456  -18.8033
            22  P1b P    19.2974  -17.4259
            23  O2b O    17.9264  -17.4323
            24  O1c O    19.2974  -16.0550
            25  O1c O    19.2974  -18.8033
            26  C1y C    16.7388  -18.1210
            27  C1y C    16.7388  -19.5109
            28  O2x O    15.5321  -17.4385
            29  C1y C    15.5321  -20.2121
            30  O1a O    17.9328  -20.1994
            31  C1y C    14.3443  -18.1210
            32  C1y C    14.3443  -19.5109
            33  O1a O    15.5321  -21.5895
            34  C1a C    13.1565  -17.4385
            35  O1a O    13.1503  -20.1932
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Down
            33   31  34 1 #Down
            34   32  35 1 #Down
            35    7   8 1
            36   11  14 1
            37   31  32 1
///
ENTRY       C03188                      Compound
NAME        omega-Carboxyacyl-CoA
FORMULA     C23H36N7O19P3S(CH2)n
REACTION    R04157
ENZYME      6.2.1.23
DBLINKS     PubChem: 6067
ATOM        54
            1   N4y N    -0.0034    2.2586
            2   C1y C    -0.6931    2.0724
            3   C8y C     0.5552    1.8138
            4   C8x C     0.2552    2.9241
            5   O2x O    -1.2724    2.4966
            6   C1y C    -0.9103    1.4069
            7   C8y C     1.1621    2.2034
            8   N5x N     0.5966    1.1000
            9   N5x N     0.9690    2.8931
            10  C1y C    -1.8517    2.0828
            11  C1y C    -1.6310    1.4069
            12  O1a O    -0.4828    0.8345
            13  C8y C     1.8000    1.8828
            14  C8x C     1.2379    0.7724
            15  C1b C    -2.5207    2.2931
            16  O2b O    -1.9862    0.9000
            17  N5x N     1.8414    1.1690
            18  N1a N     2.4172    2.2414
            19  O2b O    -3.4828    1.8345
            20  P1b P    -2.7414    0.9034
            21  P1b P    -4.6724    1.3241
            22  O1c O    -3.4379    0.8862
            23  O1c O    -2.7483    0.1931
            24  O1c O    -2.8000    1.6793
            25  O2c O    -4.6724   -0.1138
            26  O1c O    -4.6828    2.0207
            27  O1c O    -5.3862    1.3345
            28  P1b P    -4.6759   -1.5793
            29  O2b O    -3.9034   -1.5793
            30  O1c O    -4.6793   -2.3483
            31  O1c O    -5.3793   -1.5793
            32  C1b C    -3.2379   -1.1897
            33  C1d C    -2.5724   -1.5759
            34  C1c C    -1.9035   -1.1828
            35  C1a C    -2.5690   -2.3448
            36  C1a C    -2.5759   -0.8034
            37  C5a C    -1.2793   -1.5414
            38  O1a O    -1.9069   -0.4138
            39  N1b N    -0.6138   -1.1517
            40  O5a O    -1.2828   -2.3138
            41  C1b C     0.0517   -1.5379
            42  C1b C     0.7172   -1.1483
            43  C5a C     1.3828   -1.5345
            44  N1b N     2.0517   -1.1448
            45  O5a O     1.3793   -2.3069
            46  C1b C     2.7207   -1.5310
            47  C1b C     3.3862   -1.1414
            48  S2a S     4.0517   -1.5276
            49  C5a C     4.7172   -1.1379
            50  C1b C     5.4483   -1.5241
            51  O5a O     4.7138   -0.3655
            52  C6a C     6.2241   -1.1345
            53  O6a O     6.8897   -1.5207
            54  O6a O     6.2207   -0.3621
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54    7   9 1
            55   10  11 1
            56   14  17 1
BRACKET     1     5.0621   -1.7103    5.0621   -0.9207
            1     5.8000   -0.9207    5.8000   -1.7000
            1  n
  ORIGINAL  1   50
  REPEAT    1
///
ENTRY       C03189                      Compound
NAME        DL-Glycerol 1-phosphate;
            Glycerol 1-phosphate;
            rac-Glycerol 1-phosphate;
            DL-Glyceryl 1-phosphate;
            DL-Glycerol 3-phosphate
FORMULA     C3H9O6P
MASS        172.0137
REACTION    R02648 R08658
ENZYME      3.1.3.21        3.1.4.42
DBLINKS     CAS: 57-03-4
            PubChem: 6068
            ChEBI: 16890
            NIKKAJI: J410.557E
ATOM        10
            1   O2b O    26.7485  -18.2743
            2   C1b C    27.9647  -18.9664
            3   C1c C    29.1717  -18.2625
            4   C1b C    30.3911  -18.9600
            5   O1a O    29.1680  -16.8631
            6   O1a O    31.6035  -18.2529
            7   P1b P    26.7485  -16.8743
            8   O1c O    26.7485  -15.4743
            9   O1c O    25.3485  -16.8743
            10  O1c O    28.1485  -16.8743
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     1   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 2
///
ENTRY       C03190                      Compound
NAME        (+)-Bornyl-diphosphate;
            (+)-Bornyl diphosphate
FORMULA     C10H20O7P2
MASS        314.0684
REMARK
REACTION    R02007 R08529
PATHWAY     ko00902  Monoterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      3.1.7.3         5.5.1.8
DBLINKS     PubChem: 6069
            ChEBI: 15395
            LIPIDMAPS: LMPR0102120009
            3DMET: B04882
            NIKKAJI: J968.877C
ATOM        19
            1   O1c O     7.3392   -8.4621
            2   P1b P     8.0451   -8.4621
            3   O2c O     8.7475   -8.4621
            4   O1c O     8.0720   -7.7010
            5   O1c O     8.0451   -9.1603
            6   P1b P     9.4492   -8.4621
            7   O2b O    10.1517   -8.4621
            8   O1c O     9.4492   -7.7561
            9   O1c O     9.4492   -9.1603
            10  C1z C    11.5296   -7.4439
            11  C1z C    11.9797   -6.7690
            12  C1y C    10.6837   -7.8940
            13  C1x C    12.5112   -7.6148
            14  C1a C    11.2738   -6.8234
            15  C1y C    11.9797   -8.2049
            16  C1a C    11.6964   -6.1754
            17  C1a C    12.4568   -6.4587
            18  C1x C    11.1339   -8.8219
            19  C1x C    12.9924   -8.4841
BOND        20
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     3   6 1
            5     6   7 1
            6     6   8 1
            7     6   9 2
            8     1   2 1
            9    10  11 1
            10   10  12 1
            11   10  13 1
            12   10  14 1
            13   11  15 1
            14   11  16 1
            15   11  17 1
            16   12  18 1
            17   12   7 1 #Down
            18   13  19 1
            19   15  18 1
            20   15  19 1
///
ENTRY       C03193                      Compound
NAME        (5-L-Glutamyl)-peptide
FORMULA     C7H11N2O5R(C2H2NOR)n
REACTION    R01687 R04159 R04935
ENZYME      2.3.2.2
DBLINKS     PubChem: 6070
ATOM        20
            1   O6a O    26.7178  -20.9312
            2   C6a C    25.4895  -20.1683
            3   C1c C    24.0643  -20.8748
            4   O6a O    25.5073  -18.6738
            5   N1b N    22.8480  -20.1244
            6   R   R    24.0643  -22.3630
            7   C5a C    21.6077  -20.8748
            8   C1c C    20.2720  -20.1244
            9   O5a O    21.6077  -22.3630
            10  N1b N    19.0497  -20.8748
            11  R   R    20.2720  -18.6362
            12  C5a C    17.8373  -20.1748
            13  C1b C    16.6248  -20.8748
            14  O5a O    17.8371  -18.7601
            15  C1b C    15.4124  -20.1748
            16  C1c C    14.2000  -20.8748
            17  N1a N    14.2000  -22.2748
            18  C6a C    12.9875  -20.1748
            19  O6a O    12.9875  -18.7748
            20  O6a O    11.7751  -20.8748
BOND        19
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 1 #Down
            6     5   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1 #Up
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1 #Down
            17   16  18 1
            18   18  19 2
            19   18  20 1
BRACKET     1    20.8600  -21.2100   20.8600  -19.6700
            1    24.7100  -19.6700   24.7100  -21.2100
            1  n
  ORIGINAL  1    3   5   6   7   9
  REPEAT    1
///
ENTRY       C03194                      Compound
NAME        (R)-1-Aminopropan-2-ol;
            (R)-1-Amino-2-propanol
FORMULA     C3H9NO
MASS        75.0684
REMARK
REACTION    R03759 R05226 R07302
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.1.1.75        3.5.1.90        6.3.1.10
DBLINKS     CAS: 2799-16-8
            PubChem: 6071
            ChEBI: 15675
            PDB-CCD: FOP
            3DMET: B00555
            NIKKAJI: J9.255J
ATOM        5
            1   C1c C    26.2500  -16.1700
            2   C1b C    25.0600  -16.8700
            3   C1a C    27.4400  -16.8700
            4   O1a O    26.2500  -14.7700
            5   N1a N    23.8000  -16.1700
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
///
ENTRY       C03195                      Compound
NAME        (R)-10-Hydroxystearate
FORMULA     C18H36O3
MASS        300.2664
REACTION    R02813
ENZYME      4.2.1.53
DBLINKS     CAS: 638-26-6
            PubChem: 6072
            ChEBI: 33197
            LipidBank: DFA0328
            NIKKAJI: J95.428D
ATOM        21
            1   C1b C    22.6915  -14.7547
            2   C1c C    23.9018  -15.4565
            3   C1b C    21.4814  -15.4565
            4   C1b C    25.1185  -14.7547
            5   O1a O    23.9018  -16.8535
            6   C1b C    20.2646  -14.7547
            7   C1b C    25.1185  -13.3514
            8   C1b C    19.0545  -15.4565
            9   C1b C    23.9084  -12.6562
            10  C1b C    17.8442  -14.7547
            11  C1b C    22.6981  -13.3514
            12  C1b C    16.6339  -15.4565
            13  C1b C    21.4878  -12.6562
            14  C1b C    15.4173  -14.7547
            15  C1b C    20.2712  -13.3514
            16  C1b C    14.2007  -15.4565
            17  C1b C    19.0609  -12.6562
            18  C6a C    12.9904  -14.7547
            19  C1a C    17.8442  -13.3514
            20  O6a O    12.9967  -13.3514
            21  O6a O    11.7801  -15.4565
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
///
ENTRY       C03196                      Compound
NAME        (S)-2-Hydroxyglutarate
FORMULA     C5H8O5
MASS        148.0372
REACTION    R00298
ENZYME      1.1.99.2
DBLINKS     CAS: 13095-48-2
            PubChem: 6073
            ChEBI: 32797
            3DMET: B00556
            NIKKAJI: J737.829G
ATOM        10
            1   C1c C    19.6441  -14.4208
            2   C1b C    18.4277  -15.1224
            3   C6a C    20.8542  -15.1224
            4   O1a O    19.6441  -13.0177
            5   C1b C    17.2177  -14.4208
            6   O6a O    20.8542  -16.5891
            7   O6a O    22.0643  -14.4208
            8   C6a C    16.0013  -15.1224
            9   O6a O    16.0013  -16.5891
            10  O6a O    14.7912  -14.4208
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C03197                      Compound
NAME        (S)-3-Hydroxybutanoate
FORMULA     C4H8O3
MASS        104.0473
REMARK
REACTION    R03225
ENZYME      1.1.99.24
DBLINKS     PubChem: 6074
            ChEBI: 11047 17290
            LipidBank: DFA0271
            PDB-CCD: 3HL
            NIKKAJI: J618A
ATOM        7
            1   C1c C    17.1995  -15.1465
            2   C1b C    18.4100  -15.8484
            3   C1a C    15.9827  -15.8484
            4   O1a O    17.1995  -13.8193
            5   C6a C    19.6268  -15.1465
            6   O6a O    20.8309  -15.9247
            7   O6a O    19.6205  -13.8193
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     5   6 1
            6     5   7 2
///
ENTRY       C03198                      Compound
NAME        (S)-4-Hydroxymandelate;
            (S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate
FORMULA     C8H8O4
MASS        168.0423
REACTION    R02673 R03794 R04160 R04161 R06632 R06633
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko01055  Biosynthesis of vancomycin group antibiotics
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.3.19        1.1.99.-        1.13.11.46      1.14.16.6
            5.1.2.2
DBLINKS     PubChem: 6075
            ChEBI: 32802
            PDB-CCD: HHH
            3DMET: B00557
            NIKKAJI: J74.174D
ATOM        12
            1   C1c C    19.6205  -14.0696
            2   C8y C    18.4163  -14.7676
            3   C6a C    20.8312  -14.7613
            4   O1a O    19.6205  -12.8134
            5   C8x C    18.4163  -16.1769
            6   C8x C    17.1930  -14.0696
            7   O6a O    20.8312  -16.2276
            8   O6a O    22.0352  -14.0568
            9   C8x C    17.1930  -16.8877
            10  C8x C    15.9888  -14.7676
            11  C8y C    15.9888  -16.1769
            12  O1a O    14.7783  -16.8686
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     6  10 2
            10    9  11 2
            11   11  12 1
            12   10  11 1
///
ENTRY       C03199                      Compound
NAME        1,2-Didecanoylglycerol;
            1,2-Didecanoyl-sn-glycerol
FORMULA     C23H44O5
MASS        400.3189
REMARK
DBLINKS     PubChem: 6076
            ChEBI: 18155
            PDB-CCD: DDR
            3DMET: B04883
            NIKKAJI: J161.395B
ATOM        28
            1   C1c C    33.2454  -22.2961
            2   C1b C    34.4613  -21.5948
            3   O7a O    32.0360  -21.6012
            4   C1b C    33.2454  -23.8317
            5   O7a O    34.4547  -20.1924
            6   C7a C    30.8266  -22.3024
            7   O1a O    32.0360  -24.6030
            8   C7a C    33.2454  -19.4912
            9   C1b C    29.6171  -21.6012
            10  O6a O    30.8266  -23.6348
            11  C1b C    32.0360  -20.1859
            12  O6a O    33.2389  -18.1588
            13  C1b C    28.4076  -22.3024
            14  C1b C    30.8202  -19.4912
            15  C1b C    27.1918  -21.6012
            16  C1b C    29.6107  -20.1859
            17  C1b C    25.9824  -22.3024
            18  C1b C    28.4013  -19.4912
            19  C1b C    24.7730  -21.6012
            20  C1b C    27.1854  -20.1859
            21  C1b C    23.5571  -22.3024
            22  C1b C    25.9760  -19.4912
            23  C1b C    22.3479  -21.6012
            24  C1b C    24.7665  -20.1859
            25  C1b C    21.1318  -22.3024
            26  C1b C    23.5507  -19.4912
            27  C1a C    19.9226  -21.6012
            28  C1a C    22.3413  -20.1859
BOND        27
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
///
ENTRY       C03200                      Compound
NAME        1,3-beta-D-Oligoglucan
FORMULA     C12H22O10(C6H10O6)n
DBLINKS     PubChem: 6077
ATOM        34
            1   C1y C     0.2517   -0.8172
            2   C1y C     0.9655   -0.4034
            3   O2a O     0.2517   -1.6414
            4   C1y C    -0.4655   -0.4034
            5   C1y C     0.9655    0.4207
            6   O1a O     1.6793   -0.8172
            7   C1y C    -0.7586   -2.0552
            8   C1y C    -0.4655    0.4207
            9   O1a O    -1.1793   -0.8172
            10  O2a O     1.6793    0.8310
            11  O2x O     0.2517    0.8310
            12  O2x O    -1.4690   -1.6414
            13  C1y C    -0.7586   -2.8793
            14  C1b C    -1.1793    0.8345
            15  C1y C     1.6793    1.9517
            16  C1y C    -2.1862   -2.0552
            17  C1y C    -1.4690   -3.2931
            18  O1a O    -0.0414   -3.2931
            19  O1a O    -1.8931    0.4207
            20  C1y C     0.9621    2.3655
            21  C1y C     2.3897    2.3655
            22  C1y C    -2.1862   -2.8793
            23  C1b C    -2.9000   -1.6414
            24  O1a O    -1.4690   -4.1172
            25  C1y C     0.9621    3.1897
            26  O1a O     0.2483    1.9517
            27  C1y C     2.3897    3.1897
            28  O1a O     3.1034    1.9517
            29  O1a O    -2.9000   -3.2931
            30  O1a O    -3.6138   -2.0552
            31  O2x O     1.6793    3.6034
            32  C1b C     0.2483    3.6034
            33  O1a O     3.1034    3.6034
            34  O1a O    -0.4690    3.1897
BOND        36
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1 #Up
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Up
            23   17  24 1 #Up
            24   20  25 1
            25   20  26 1 #Down
            26   21  27 1
            27   21  28 1 #Down
            28   22  29 1 #Down
            29   23  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   27  33 1 #Up
            33   32  34 1
            34    8  11 1
            35   17  22 1
            36   27  31 1
BRACKET     1    -0.3793   -2.2517   -0.3793   -1.4103
            1     1.2517    1.5379    2.0724    1.5379
            1  n
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  11  14  19
  REPEAT    1
///
ENTRY       C03201                      Compound
NAME        1-Alkyl-2-acylglycerol;
            2-Acyl-1-alkyl-sn-glycerol
FORMULA     C4H6O4R2
REMARK
REACTION    R04162 R06364 R07389
PATHWAY     ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.8.1         2.7.8.2         3.1.3.4
DBLINKS     PubChem: 6078
            ChEBI: 52595
ATOM        10
            1   C1c C    26.5873  -21.7017
            2   O7a O    25.3765  -20.9998
            3   C1b C    27.7982  -20.9998
            4   C1b C    26.5873  -23.0998
            5   C7a C    25.3765  -19.6019
            6   O2a O    29.0090  -21.7017
            7   O1a O    27.7982  -23.7958
            8   O6a O    26.5873  -18.8999
            9   R   R    24.1599  -18.8999
            10  R   R    30.2256  -20.9998
BOND        9
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
///
ENTRY       C03203                      Compound
NAME        1-Hydroxy-2-naphthoate;
            1-Hydroxy-2-naphthoic acid;
            1-Naphthol-2-carboxylic acid
FORMULA     C11H8O3
MASS        188.0473
REACTION    R03466 R05632 R05649 R06902 R07657
PATHWAY     ko00624  1- and 2-Methylnaphthalene degradation
            ko00626  Naphthalene and anthracene degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.-         1.13.11.38      1.14.13.1
DBLINKS     CAS: 86-48-6
            PubChem: 6079
            ChEBI: 36108
            3DMET: B00558
            NIKKAJI: J4.260I
ATOM        14
            1   C8y C    17.2568  -14.7570
            2   C8y C    17.2568  -16.1593
            3   C8y C    18.4741  -14.0623
            4   C8x C    16.0392  -14.0431
            5   C8x C    18.4741  -16.8667
            6   C8x C    16.0329  -16.8604
            7   C8y C    19.6724  -14.7570
            8   O1a O    18.4741  -12.7492
            9   C8x C    14.8156  -14.7442
            10  C8x C    19.6724  -16.1593
            11  C8x C    14.8091  -16.1656
            12  C6a C    20.8770  -14.0623
            13  O6a O    22.0754  -14.7570
            14  O6a O    20.8706  -12.7429
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12   12  13 1
            13   12  14 2
            14    7  10 1
            15    9  11 2
///
ENTRY       C03204                      Compound
NAME        10-Formyldihydrofolate
FORMULA     C20H21N7O7
MASS        471.1502
REACTION    R02238
ENZYME      6.3.4.17
DBLINKS     PubChem: 6080
            ChEBI: 15634
            NIKKAJI: J527.535K
ATOM        34
            1   C8y C    -3.6276   -0.6172
            2   C8y C    -3.6276   -1.3966
            3   N2x N    -2.9690   -0.2448
            4   C8y C    -4.3207   -0.2138
            5   N1x N    -2.9759   -1.7759
            6   N5x N    -4.3414   -1.8069
            7   C2y C    -2.3207   -0.6172
            8   N4x N    -5.0207   -0.6034
            9   O5x O    -4.3138    0.6172
            10  C1x C    -2.3207   -1.3966
            11  C8y C    -5.0172   -1.3862
            12  C1b C    -1.6586   -0.2655
            13  N1a N    -5.7586   -1.8035
            14  N1c N    -1.1103   -0.5897
            15  C8y C    -0.2586   -0.2517
            16  C4a C    -1.1207   -1.3690
            17  C8x C    -0.2552    0.6103
            18  C8x C     0.4276   -0.6448
            19  O4a O    -0.5621   -1.7276
            20  C8x C     0.4448    0.9483
            21  C8x C     1.1310   -0.2310
            22  C8y C     1.1276    0.5655
            23  C5a C     1.9103    1.0035
            24  N1b N     2.6690    0.5552
            25  O5a O     1.9069    1.7724
            26  C1c C     3.6310    1.0552
            27  C1b C     4.3759    0.6241
            28  C6a C     3.6276    1.9035
            29  C1b C     5.0483    1.1310
            30  O6a O     2.8966    2.3138
            31  O6a O     4.3517    2.3207
            32  C6a C     5.7552    0.6414
            33  O6a O     6.5172    1.0000
            34  O6a O     5.7552   -0.1276
BOND        36
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   20  22 2
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1 #Down
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 2
            34    7  10 1
            35    8  11 1
            36   21  22 1
///
ENTRY       C03205                      Compound
NAME        11-Deoxycorticosterone;
            Deoxycorticosterone;
            Cortexone;
            21-Hydroxy-4-pregnene-3,20-dione;
            Desoxycortone;
            DOC
FORMULA     C21H30O3
MASS        330.2195
REMARK      Same as: D07792
REACTION    R02213 R03851 R04163 R04165 R08949 R08954
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.145       1.3.1.30        1.14.15.4       1.14.99.10
            5.3.1.21        5.3.3.1
DBLINKS     CAS: 64-85-7
            PubChem: 6081
            ChEBI: 16973
            LipidBank: SST0186
            PDB-CCD: 1CA
            3DMET: B01638
            NIKKAJI: J1.407I
ATOM        24
            1   C1y C    27.3191  -16.5320
            2   C1y C    26.0345  -17.2153
            3   C1z C    27.2668  -15.1304
            4   C1y C    24.8257  -16.5086
            5   C1x C    26.0345  -18.6167
            6   C1x C    26.0579  -14.4179
            7   C1z C    23.6109  -17.2036
            8   C1x C    24.8374  -15.1129
            9   C1x C    24.8140  -19.3175
            10  C2y C    23.6051  -18.6110
            11  C1x C    22.3963  -16.5086
            12  C1a C    23.5934  -15.8078
            13  C2x C    22.3963  -19.3175
            14  C1x C    21.1816  -17.2036
            15  C5x C    21.1816  -18.6110
            16  O5x O    19.9669  -19.3175
            17  C1x C    29.6723  -16.5114
            18  C1x C    29.6899  -15.0398
            19  C1y C    28.4522  -14.3856
            20  C5a C    28.4004  -13.0201
            21  C1a C    27.2668  -13.7304
            22  O5a O    27.1776  -12.3746
            23  C1b C    29.5994  -12.2657
            24  O1a O    30.8392  -12.9201
BOND        27
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 1
            11    7  12 1 #Up
            12   10  13 2
            13   11  14 1
            14   13  15 1
            15   15  16 2
            16    6   8 1
            17    9  10 1
            18   14  15 1
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22    3  19 1
            23   19  20 1 #Up
            24    3  21 1 #Up
            25   20  22 2
            26   20  23 1
            27   23  24 1
///
ENTRY       C03206                      Compound
NAME        12-Dehydrotetracycline
FORMULA     C22H22N2O8
MASS        442.1376
REMARK
REACTION    R04060 R05459 R05461
PATHWAY     ko00253  Tetracycline biosynthesis
            ko01057  Biosynthesis of type II polyketide products
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.38
DBLINKS     PubChem: 6082
            ChEBI: 15808
            3DMET: B01639
            NIKKAJI: J2.741.332C
ATOM        32
            1   C1y C    19.6038  -14.4481
            2   C1z C    19.6226  -15.8564
            3   C1x C    18.3777  -13.7501
            4   C1y C    20.8173  -13.7125
            5   C5x C    18.4091  -16.5606
            6   C5x C    20.8676  -16.5481
            7   O1a O    19.6226  -17.1509
            8   C2y C    17.1769  -14.4732
            9   C2y C    22.0623  -14.4041
            10  N1c N    20.8173  -12.4055
            11  C2y C    17.1831  -15.8690
            12  O5x O    18.4155  -17.9315
            13  C2y C    22.0236  -15.8313
            14  O5x O    21.5165  -17.8489
            15  C1z C    15.9632  -13.7752
            16  O1a O    23.2318  -13.6999
            17  C1a C    21.9994  -11.6501
            18  C1a C    19.6290  -11.6565
            19  C5x C    15.9758  -16.5544
            20  C5a C    23.2883  -16.4977
            21  C8y C    14.7687  -14.4794
            22  C1a C    15.1011  -13.1218
            23  O1a O    16.7790  -12.3614
            24  C8y C    14.7687  -15.8628
            25  O5x O    15.9758  -17.9251
            26  N1a N    23.3009  -17.8622
            27  O5a O    24.4578  -15.7935
            28  C8x C    13.5678  -13.7942
            29  C8y C    13.5678  -16.5606
            30  C8x C    12.3857  -14.4794
            31  C8x C    12.3857  -15.8628
            32  O1a O    13.5615  -17.9315
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   15  23 1 #Up
            23   19  24 1
            24   19  25 2
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   24  29 1
            29   28  30 2
            30   29  31 2
            31   29  32 1
            32    8  11 2
            33    9  13 2
            34   21  24 2
            35   30  31 1
///
ENTRY       C03207                      Compound
NAME        16-Dehydroprogesterone;
            16,17-Didehydroprogesterone
FORMULA     C21H28O2
MASS        312.2089
REACTION    R04166
ENZYME      4.2.1.98
DBLINKS     CAS: 1096-38-4
            PubChem: 6083
            ChEBI: 18204
            NIKKAJI: J127.974B
ATOM        23
            1   C1y C    18.4167  -15.4404
            2   C1y C    19.5875  -16.1161
            3   C1z C    17.2519  -16.1218
            4   C1x C    18.4400  -14.0541
            5   C1y C    20.7641  -15.4288
            6   C1x C    19.6050  -17.4558
            7   C2y C    17.2519  -17.4674
            8   C1x C    16.0928  -15.4578
            9   C1a C    17.2460  -14.4617
            10  C1x C    19.5817  -13.3901
            11  C1z C    20.7699  -14.0658
            12  C1x C    23.1173  -15.3704
            13  C1x C    18.4284  -18.1372
            14  C2x C    16.0928  -18.1431
            15  C1x C    14.9337  -16.1218
            16  C2y C    21.9523  -13.3842
            17  C1a C    20.8051  -12.5340
            18  C2x C    23.1230  -14.0775
            19  C5x C    14.9337  -17.4674
            20  C5a C    21.9582  -12.0621
            21  O5x O    13.7862  -18.1255
            22  C1a C    20.8048  -11.3981
            23  O5a O    23.1056  -11.4039
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 2
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 2
///
ENTRY       C03209                      Compound
NAME        2,2'-Dihydroxybiphenyl
FORMULA     C12H10O2
MASS        186.0681
DBLINKS     CAS: 4225-26-7
            PubChem: 6084
            ChEBI: 28970
            NIKKAJI: J102.752B
ATOM        14
            1   C8y C    28.2800  -17.2900
            2   C8y C    29.5400  -16.5900
            3   C8y C    27.0900  -16.5900
            4   C8x C    28.2800  -18.6900
            5   C8y C    30.7300  -17.2900
            6   C8x C    29.5400  -15.1900
            7   C8x C    25.8300  -17.2900
            8   O1a O    27.0900  -15.1900
            9   C8x C    27.0900  -19.4600
            10  C8x C    31.9200  -16.5900
            11  O1a O    30.7300  -18.6200
            12  C8x C    30.7300  -14.4900
            13  C8x C    25.8300  -18.6900
            14  C8x C    31.9200  -15.1900
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 2
            14    9  13 2
            15   12  14 1
///
ENTRY       C03210                      Compound
NAME        Alanopine;
            2,2'-Iminodipropanoate;
            meso-N-(1-Carboxyethyl)-alanine
FORMULA     C6H11NO4
MASS        161.0688
REACTION    R00398
ENZYME      1.5.1.17
DBLINKS     PubChem: 6085
            ChEBI: 857
            NIKKAJI: J1.253.695J
ATOM        11
            1   C1c C    28.3686  -21.0201
            2   C6a C    29.5877  -21.7118
            3   N1b N    27.1621  -21.7118
            4   C1a C    28.3686  -19.6112
            5   O6a O    29.5877  -23.1139
            6   O6a O    30.8010  -21.0201
            7   C1c C    25.9488  -21.0201
            8   C6a C    24.7366  -21.7118
            9   C1a C    25.9488  -19.6112
            10  O6a O    23.5232  -21.0201
            11  O6a O    24.7366  -23.1139
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     7   3 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
///
ENTRY       C03212                      Compound
NAME        2,4-Dihydroxypteridine;
            Lumazine;
            Pteridine-2,4-dione;
            2,4(3H,8H)-Pteridinedione
FORMULA     C6H4N4O2
MASS        164.0334
REACTION    R02815
ENZYME      3.5.4.11
DBLINKS     CAS: 487-21-8
            PubChem: 6086
            ChEBI: 16489
            PDB-CCD: LUZ
            3DMET: B00559
            NIKKAJI: J6.019D
ATOM        12
            1   C8y C    26.5419  -21.3768
            2   C8y C    26.5419  -19.9737
            3   C8y C    27.7665  -22.0785
            4   N5x N    25.3238  -22.0848
            5   N5x N    27.7537  -19.2593
            6   N4x N    25.3238  -19.2785
            7   N4x N    28.9591  -21.3640
            8   O5x O    27.7793  -23.4689
            9   C8x C    24.1247  -21.3768
            10  C8y C    28.9784  -19.9674
            11  C8x C    24.1247  -19.9737
            12  O5x O    30.1900  -19.2785
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11   10  12 2
            12    7  10 1
            13    9  11 2
///
ENTRY       C03214                      Compound
NAME        2-Amino-3-oxobutanoate;
            2-Amino-acetoacetate
FORMULA     C4H7NO3
MASS        117.0426
DBLINKS     PubChem: 6087
            ChEBI: 17844
            3DMET: B00560
            NIKKAJI: J439.241H
ATOM        8
            1   C1c C    18.4100  -15.1513
            2   C5a C    17.1999  -14.4562
            3   C6a C    19.6201  -14.4562
            4   N1a N    18.4100  -16.5544
            5   C1a C    15.9835  -15.1513
            6   O5a O    17.1999  -13.1932
            7   O6a O    20.8301  -15.1579
            8   O6a O    19.6201  -13.1932
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
///
ENTRY       C03215                      Compound
NAME        2-Carboxy-D-arabinitol
FORMULA     C6H12O7
MASS        196.0583
REACTION    R04167
ENZYME      3.1.3.63
DBLINKS     PubChem: 6088
            ChEBI: 17077
ATOM        13
            1   C1d C    -0.5966    0.2069
            2   C1c C     0.1207    0.6207
            3   C6a C    -0.1897   -0.5000
            4   C1b C    -1.3103    0.6207
            5   O1a O    -1.2276   -0.5034
            6   C1c C     0.8345    0.2069
            7   O1a O     0.1207    1.4448
            8   O6a O     0.2345   -1.2966
            9   O6a O    -0.6069   -1.2138
            10  O1a O    -2.0241    0.2069
            11  C1b C     1.5483    0.6207
            12  O1a O     0.8345   -0.6172
            13  O1a O     2.2621    0.2069
BOND        12
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    6  11 1
            11    6  12 1 #Up
            12   11  13 1
///
ENTRY       C03217                      Compound
NAME        2-Hydroxy-3-oxoadipate
FORMULA     C6H8O6
MASS        176.0321
REACTION    R00474
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
ENZYME      2.2.1.5
DBLINKS     PubChem: 6090
            ChEBI: 16278
            3DMET: B00561
            NIKKAJI: J2.369.068C
ATOM        12
            1   C5a C    17.8644  -15.1177
            2   C1c C    16.6538  -14.4223
            3   C1b C    19.0814  -14.4223
            4   O5a O    17.8644  -16.5215
            5   C6a C    15.4431  -15.1177
            6   O1a O    16.6538  -13.0185
            7   C1b C    20.2920  -15.1177
            8   O6a O    14.2325  -14.4158
            9   O6a O    15.4431  -16.5215
            10  C6a C    21.5025  -14.4223
            11  O6a O    22.7131  -15.1242
            12  O6a O    21.5025  -13.0185
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C03218                      Compound
NAME        2-Methylaminoadenosine
FORMULA     C11H16N6O4
MASS        296.1233
DBLINKS     CAS: 13364-95-9
            PubChem: 6091
            NIKKAJI: J2.741.344G
ATOM        21
            1   N4y N    21.0253  -14.2830
            2   C8y C    19.7363  -13.8761
            3   C1y C    20.1557  -16.7008
            4   C8x C    21.8148  -13.2037
            5   C8y C    19.7363  -12.5191
            6   N5x N    18.5646  -14.5606
            7   O2x O    19.0641  -15.9174
            8   C1y C    19.7425  -17.9836
            9   N5x N    21.0316  -12.1059
            10  C8y C    18.5646  -11.8469
            11  C8y C    17.3987  -13.8761
            12  C1y C    17.9847  -16.7008
            13  C1y C    18.3918  -17.9836
            14  O1a O    20.5320  -18.9991
            15  N5x N    17.3987  -12.5191
            16  N1a N    18.5583  -10.5085
            17  N1b N    16.2331  -14.5421
            18  C1b C    16.7080  -16.2814
            19  O1a O    17.5962  -18.9930
            20  C1a C    15.0736  -13.8637
            21  O1a O    15.7089  -17.1757
BOND        23
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   17  20 1
            20   18  21 1
            21    5   9 1
            22   11  15 1
            23   12  13 1
///
ENTRY       C03219                      Compound
NAME        2-Methylpropanal oxime;
            Isobutyraldehyde oxime;
            Isobutanal oxime
FORMULA     C4H9NO
MASS        87.0684
REACTION    R04169 R08663
PATHWAY     ko00966  Glucosinolate biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-       2.1.1.91
DBLINKS     CAS: 151-00-8
            PubChem: 6092
            ChEBI: 17502
            3DMET: B00562
            NIKKAJI: J53.649K
ATOM        6
            1   C2b C    18.3001  -15.8332
            2   C1c C    17.1096  -15.1466
            3   N2b N    19.4843  -15.1466
            4   C1a C    15.9254  -15.8332
            5   C1a C    17.1096  -13.7799
            6   O1b O    20.8512  -15.8142
BOND        5
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 1
            5     3   6 1
///
ENTRY       C03220                      Compound
NAME        2-cis,6-trans-Farnesol
FORMULA     C15H26O
MASS        222.1984
REMARK
REACTION    R03265
PATHWAY     ko00909  Sesquiterpenoid biosynthesis
ENZYME      5.2.1.9
DBLINKS     CAS: 3790-71-4
            PubChem: 6093
            ChEBI: 16774
            3DMET: B00563
            NIKKAJI: J133.568E
ATOM        16
            1   C2c C    17.8062  -14.0804
            2   C2b C    19.0217  -14.7813
            3   C1b C    16.5970  -14.7813
            4   C1a C    17.8062  -12.6781
            5   C1b C    20.2309  -14.0804
            6   C1b C    15.3878  -14.0804
            7   C1b C    21.4401  -14.7813
            8   C2b C    14.1723  -14.7813
            9   C2c C    21.4465  -16.1770
            10  C2c C    12.9631  -14.0804
            11  C2b C    22.6620  -16.8781
            12  C1a C    20.2373  -16.8781
            13  C1a C    11.7475  -14.7813
            14  C1a C    12.9631  -12.6781
            15  C1b C    23.8712  -16.1770
            16  O1a O    25.0867  -16.8781
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   15  16 1
///
ENTRY       C03221                      Compound
NAME        2-trans-Dodecenoyl-CoA;
            (2E)-Dodec-2-enoyl-CoA;
            (2E)-Dodecenoyl-CoA
FORMULA     C33H56N7O17P3S
MASS        947.2666
REMARK
REACTION    R03856 R03857 R04100 R04170
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.8         1.3.1.38        1.3.3.6         1.3.99.3
            1.3.99.13       1.3.99.-        4.2.1.17        4.2.1.74
            5.3.3.8
DBLINKS     PubChem: 6094
            ChEBI: 15471
            LIPIDMAPS: LMFA07050010
            3DMET: B04884
            NIKKAJI: J2.741.386B
ATOM        61
            1   N4y N    -0.5759    1.6379
            2   C1y C    -1.0586    1.5103
            3   C8y C    -0.1828    1.3276
            4   C8x C    -0.3931    2.1069
            5   C1y C    -1.2103    1.0448
            6   O2x O    -1.4621    1.8069
            7   C8y C     0.2414    1.6000
            8   N5x N    -0.1552    0.8276
            9   N5x N     0.1069    2.0828
            10  C1y C    -1.7172    1.0448
            11  O1a O    -0.9103    0.6414
            12  C1y C    -1.8690    1.5172
            13  C8y C     0.6897    1.3793
            14  C8x C     0.2966    0.6000
            15  O2b O    -1.9655    0.6897
            16  C1b C    -2.3379    1.6655
            17  N5x N     0.7172    0.8759
            18  N1a N     1.1207    1.6276
            19  P1b P    -2.4931    0.6931
            20  O2b O    -3.0103    1.3414
            21  O1c O    -2.9828    0.6793
            22  O1c O    -2.4966    0.1931
            23  O1c O    -2.5345    1.2345
            24  P1b P    -3.8448    0.9862
            25  O2c O    -3.8448   -0.0207
            26  O1c O    -3.8517    1.4759
            27  O1c O    -4.3448    0.9931
            28  P1b P    -3.8483   -1.0483
            29  O2b O    -3.3069   -1.0483
            30  O1c O    -3.8483   -1.5897
            31  O1c O    -4.3414   -1.0483
            32  C1b C    -2.8414   -0.7759
            33  C1d C    -2.3724   -1.0448
            34  C1c C    -1.9035   -0.7724
            35  C1a C    -2.3724   -1.5862
            36  C1a C    -2.3759   -0.5034
            37  C5a C    -1.4690   -1.0241
            38  O1a O    -1.9069   -0.2310
            39  N1b N    -1.0035   -0.7517
            40  O5a O    -1.4724   -1.5655
            41  C1b C    -0.5379   -1.0207
            42  C1b C    -0.0690   -0.7483
            43  C5a C     0.3966   -1.0172
            44  N1b N     0.8655   -0.7448
            45  O5a O     0.3931   -1.5586
            46  C1b C     1.3345   -1.0138
            47  C1b C     1.8000   -0.7414
            48  S2a S     2.2655   -1.0138
            49  C5a C     2.7345   -0.7379
            50  C2b C     3.2000   -1.0103
            51  O5a O     2.7310   -0.1931
            52  C2b C     3.6724   -0.7379
            53  C1b C     4.1448   -1.0103
            54  C1b C     4.6207   -0.7379
            55  C1b C     5.0931   -1.0138
            56  C1b C     5.5655   -0.7414
            57  C1b C     6.0379   -1.0138
            58  C1b C     6.5103   -0.7414
            59  C1b C     6.9828   -1.0172
            60  C1b C     7.4586   -0.7448
            61  C1a C     7.9310   -1.0172
BOND        63
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61    7   9 1
            62   10  12 1
            63   14  17 1
///
ENTRY       C03223                      Compound
NAME        3,4-Dihydroxyphthalate;
            3,4-Dihydroxyphthalic acid
FORMULA     C8H6O6
MASS        198.0164
REACTION    R01634
ENZYME      4.1.1.69
DBLINKS     CAS: 82784-82-5
            PubChem: 6095
            ChEBI: 17416
            3DMET: B00564
            NIKKAJI: J663.860K
ATOM        14
            1   C8y C    29.2390  -16.6129
            2   C8y C    29.2497  -15.1974
            3   C8y C    28.0035  -17.3056
            4   C6a C    30.4485  -17.3223
            5   C8x C    28.0458  -14.4848
            6   C6a C    30.5352  -14.4767
            7   C8y C    26.7791  -16.5825
            8   O1a O    27.9921  -18.7070
            9   O6a O    30.4282  -18.7212
            10  O6a O    31.5757  -16.7636
            11  C8x C    26.8103  -15.1775
            12  O6a O    31.7334  -15.1924
            13  O6a O    30.5409  -13.0787
            14  O1a O    25.5606  -17.2657
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  11 2
///
ENTRY       C03224                      Compound
NAME        3,5-Dibromo-L-tyrosine
FORMULA     C9H9Br2NO3
MASS        336.8949
REMARK      Same as: D08659
DBLINKS     CAS: 300-38-9
            PubChem: 6096
            ChEBI: 28335
            PDB-CCD: DBY
            NIKKAJI: J193.705G
ATOM        15
            1   C8y C    17.8546  -13.8204
            2   C8x C    17.8546  -15.2258
            3   C8x C    16.6425  -13.1176
            4   C1b C    19.0668  -13.1176
            5   C8y C    16.6425  -15.9350
            6   C8y C    15.4304  -13.8204
            7   C1c C    20.1370  -14.0397
            8   C8y C    15.4304  -15.2195
            9   X   Br   16.6683  -17.2891
            10  X   Br   14.2184  -13.1176
            11  C6a C    21.4587  -13.5689
            12  N1a N    20.1433  -15.4902
            13  O1a O    14.2184  -15.9350
            14  O6a O    22.5934  -14.3942
            15  O6a O    21.4974  -12.2214
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1 #Up
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 2
///
ENTRY       C03225                      Compound
NAME        3,5-Dinitro-L-tyrosine
FORMULA     C9H9N3O7
MASS        271.0441
DBLINKS     CAS: 17360-11-1
            PubChem: 6097
            ChEBI: 28275
            NIKKAJI: J208.325F
ATOM        19
            1   C8y C    17.5175  -15.6677
            2   C8y C    16.3882  -14.9974
            3   C8x C    18.6590  -15.0033
            4   N2b N    17.4716  -16.9360 #+
            5   C8y C    16.3882  -13.6868
            6   O1a O    15.2468  -15.6677
            7   C8y C    18.6590  -13.6868
            8   O3a O    18.7339  -18.1981
            9   O3a O    16.2155  -18.1981 #-
            10  C8x C    17.5175  -13.0284
            11  N2b N    15.2468  -13.0284 #+
            12  C1b C    19.7884  -13.0284
            13  O3a O    13.7610  -13.8378
            14  O3a O    15.2287  -11.3616 #-
            15  C1c C    20.7970  -13.8921
            16  C6a C    22.0289  -13.4512
            17  N1a N    20.7970  -15.2510
            18  O6a O    23.0919  -14.2243
            19  O6a O    22.0652  -12.1890
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 1 #Up
            17   16  18 1
            18   16  19 2
            19    7  10 2
///
ENTRY       C03226                      Compound
NAME        3-Demethylubiquinone-9
FORMULA     C53H80O4
MASS        780.6057
REMARK
REACTION    R07235
ENZYME      2.1.1.64
DBLINKS     PubChem: 6098
            ChEBI: 18238
            3DMET: B01640
            NIKKAJI: J2.741.392G
ATOM        57
            1   C1b C    15.3547  -21.6356
            2   C2b C    16.5726  -20.9295
            3   C2c C    17.7905  -21.6356
            4   C1a C    19.0081  -20.9295
            5   C1a C    17.7905  -23.0407
            6   C1b C    10.4897  -21.6428
            7   C2b C    11.7077  -20.9366
            8   C2c C    12.9254  -21.6428
            9   C1b C    14.1432  -20.9366
            10  C1a C    12.9254  -23.0478
            11  C2y C     9.2698  -20.9300
            12  C5x C     8.0676  -21.6224
            13  C2y C     9.2667  -19.5389
            14  C2y C     6.8922  -20.9236
            15  O5x O     8.0619  -22.9837
            16  C5x C     8.0676  -18.8519
            17  C2y C     6.8922  -19.5389
            18  O2a O     5.6992  -21.5933
            19  O5x O     8.0619  -17.4847
            20  O1a O     5.6992  -18.8519
            21  C1a C     4.5248  -20.9061
            22  C1a C    10.4608  -18.8448
            23  C1b C    10.4897  -21.6428
            24  C2b C    11.7077  -20.9366
            25  C2c C    12.9254  -21.6428
            26  C1b C    14.1432  -20.9366
            27  C1a C    12.9254  -23.0478
            28  C1b C    10.4897  -21.6428
            29  C2b C    11.7077  -20.9366
            30  C2c C    12.9254  -21.6428
            31  C1b C    14.1432  -20.9366
            32  C1a C    12.9254  -23.0478
            33  C1b C    10.4897  -21.6428
            34  C2b C    11.7077  -20.9366
            35  C2c C    12.9254  -21.6428
            36  C1b C    14.1432  -20.9366
            37  C1a C    12.9254  -23.0478
            38  C1b C    10.4897  -21.6428
            39  C2b C    11.7077  -20.9366
            40  C2c C    12.9254  -21.6428
            41  C1b C    14.1432  -20.9366
            42  C1a C    12.9254  -23.0478
            43  C1b C    10.4897  -21.6428
            44  C2b C    11.7077  -20.9366
            45  C2c C    12.9254  -21.6428
            46  C1b C    14.1432  -20.9366
            47  C1a C    12.9254  -23.0478
            48  C1b C    10.4897  -21.6428
            49  C2b C    11.7077  -20.9366
            50  C2c C    12.9254  -21.6428
            51  C1b C    14.1432  -20.9366
            52  C1a C    12.9254  -23.0478
            53  C1b C    10.4897  -21.6428
            54  C2b C    11.7077  -20.9366
            55  C2c C    12.9254  -21.6428
            56  C1b C    14.1432  -20.9366
            57  C1a C    12.9254  -23.0478
BOND        57
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     3   5 1
            5    11  12 1
            6    11  13 2
            7    12  14 1
            8    12  15 2
            9    13  16 1
            10   14  17 2
            11   14  18 1
            12   16  19 2
            13   17  20 1
            14   18  21 1
            15   16  17 1
            16   13  22 1
            17    6   7 1
            18    7   8 2
            19    8   9 1
            20    8  10 1
            21    9   1 1
            22   23  24 1
            23   24  25 2
            24   25  26 1
            25   25  27 1
            26    6  26 1
            27   28  29 1
            28   29  30 2
            29   30  31 1
            30   30  32 1
            31   23  31 1
            32   33  34 1
            33   34  35 2
            34   35  36 1
            35   35  37 1
            36   28  36 1
            37   38  39 1
            38   39  40 2
            39   40  41 1
            40   40  42 1
            41   33  41 1
            42   43  44 1
            43   44  45 2
            44   45  46 1
            45   45  47 1
            46   38  46 1
            47   48  49 1
            48   49  50 2
            49   50  51 1
            50   50  52 1
            51   43  51 1
            52   53  54 1
            53   54  55 2
            54   55  56 1
            55   55  57 1
            56   48  56 1
            57   11  53 1
BRACKET     1    10.0100  -22.5400   10.0100  -20.4400
            1    14.7700  -20.4400   14.7700  -22.5400
            1  8
  ORIGINAL  1    6   7   8   9  10
  REPEAT    1   23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38
            1   39  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54
            1   55  56  57
///
ENTRY       C03227                      Compound
NAME        3-Hydroxy-L-kynurenine
FORMULA     C10H12N2O4
MASS        224.0797
REACTION    R01960 R02668 R04171 R04172
PATHWAY     ko00380  Tryptophan metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.13.9       2.6.1.7         3.7.1.3         4.1.1.-
DBLINKS     CAS: 606-14-4
            PubChem: 6099
            ChEBI: 17380
            KNApSAcK: C00007443
            3DMET: B01641
            NIKKAJI: J14.711G
ATOM        16
            1   C8y C    20.0361  -14.6174
            2   C8y C    20.0361  -15.9993
            3   C5a C    18.8551  -13.9265
            4   C8x C    21.2358  -13.9327
            5   C8y C    21.2358  -16.6966
            6   N1a N    18.8551  -16.6777
            7   C1b C    17.6742  -14.6112
            8   O5a O    18.8613  -12.5634
            9   C8x C    22.4230  -14.6174
            10  C8x C    22.4230  -15.9993
            11  O1a O    21.2420  -18.0598
            12  C1c C    16.4932  -14.1023
            13  C6a C    15.8086  -12.7393
            14  N1a N    15.1554  -15.2393
            15  O6a O    14.4455  -12.7455
            16  O6a O    16.4996  -11.5584
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12   12  13 1
            13   12  14 1 #Down
            14   13  15 1
            15   13  16 2
            16    9  10 1
///
ENTRY       C03228                      Compound
NAME        3-Hydroxycyclohexanone
FORMULA     C6H10O2
MASS        114.0681
REACTION    R03212
ENZYME      1.1.99.26
DBLINKS     PubChem: 6100
            ChEBI: 17611
            NIKKAJI: J99.904K
ATOM        8
            1   C1x C    19.0451  -14.7289
            2   C1y C    19.0451  -16.1366
            3   C5x C    17.8229  -14.0313
            4   C1x C    17.8229  -16.8470
            5   O1a O    20.2481  -16.8277
            6   C1x C    16.6198  -14.7289
            7   O5x O    17.8164  -12.6429
            8   C1x C    16.6198  -16.1366
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   8 1
///
ENTRY       C03230                      Compound
NAME        (Indol-3-yl)glycolaldehyde;
            3-Indoleglycolaldehyde
FORMULA     C10H9NO2
MASS        175.0633
REACTION    R00681
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.13.99.3
DBLINKS     PubChem: 6101
            ChEBI: 15976
            3DMET: B04885
            NIKKAJI: J2.368.984G
ATOM        13
            1   C8x C    20.0900  -19.1100
            2   C8x C    20.0900  -20.5100
            3   C8x C    21.3024  -21.2100
            4   C8y C    22.5149  -20.5100
            5   C8y C    22.5149  -19.1100
            6   C8x C    21.3024  -18.4100
            7   N4x N    23.8464  -20.9426
            8   C8x C    24.6693  -19.8100
            9   C8y C    23.8464  -18.6774
            10  C1c C    24.2775  -17.3506
            11  C4a C    25.6569  -17.0574
            12  O1a O    23.3511  -16.3215
            13  O4a O    26.6195  -18.1269
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   10  12 1
            14   11  13 2
///
ENTRY       C03231                      Compound
NAME        3-Methylglutaconyl-CoA;
            trans-3-Methylglutaconyl-CoA;
            (E)-3-Methylglutaconyl-1-CoA
FORMULA     C27H42N7O19P3S
MASS        893.1469
REACTION    R02085 R04138
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko01100  Metabolic pathways
ENZYME      4.2.1.18        6.4.1.4
DBLINKS     PubChem: 6102
            ChEBI: 15488
            3DMET: B04886
            NIKKAJI: J2.741.395A
ATOM        57
            1   N4y N    34.9556  -19.2865
            2   C1y C    33.7264  -19.6185
            3   C8y C    35.9615  -20.0794
            4   C8x C    35.4238  -18.0923
            5   O2x O    32.6845  -18.8547
            6   C1y C    33.3352  -20.8127
            7   C8y C    37.0499  -19.3808
            8   N5x N    36.0325  -21.3563
            9   N5x N    36.7007  -18.1516
            10  C1y C    31.6496  -19.5939
            11  C1y C    32.0467  -20.8127
            12  O1a O    34.1048  -21.8361
            13  C8y C    38.1850  -19.9547
            14  C8x C    37.1862  -21.9489
            15  C1b C    30.4551  -19.2214
            16  O2b O    31.4075  -21.7173
            17  N5x N    38.2631  -21.2388
            18  N1a N    39.2980  -19.3169
            19  O2b O    28.7276  -20.0504
            20  P1b P    30.0523  -21.7114
            21  P1b P    26.5984  -20.9608
            22  O1c O    28.8045  -21.7418
            23  O1c O    30.0465  -22.9897
            24  O1c O    29.9524  -20.3216
            25  O2c O    26.5984  -23.5334
            26  O1c O    26.5811  -19.7126
            27  O1c O    25.3274  -20.9432
            28  P1b P    26.5927  -26.1597
            29  O2b O    27.9769  -26.1597
            30  O1c O    26.5868  -27.5380
            31  O1c O    25.3331  -26.1597
            32  C1b C    29.1653  -25.4552
            33  C1d C    30.3669  -26.1480
            34  C1c C    31.5610  -25.4495
            35  C1a C    30.3669  -27.5321
            36  C1a C    30.3610  -24.7695
            37  C5a C    32.6728  -26.0944
            38  O1a O    31.5553  -24.0654
            39  N1b N    33.8614  -25.3970
            40  O5a O    32.6669  -27.4727
            41  C1b C    35.0628  -26.0885
            42  C1b C    36.2513  -25.3844
            43  C5a C    37.4401  -26.0768
            44  N1b N    38.6414  -25.3785
            45  O5a O    37.4342  -27.4611
            46  C1b C    39.8416  -26.0711
            47  C1b C    41.0300  -25.3727
            48  S2a S    42.2257  -26.0652
            49  C5a C    43.4142  -25.3668
            50  C2b C    44.6028  -26.0595
            51  O5a O    43.4083  -23.9826
            52  C2c C    45.8216  -25.3611
            53  C1b C    47.0218  -26.0652
            54  C1a C    45.8216  -23.9652
            55  C6a C    48.2329  -25.3468
            56  O6a O    49.4406  -26.0352
            57  O6a O    48.2264  -23.9492
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   55  56 1
            56   55  57 2
            57    7   9 1
            58   10  11 1
            59   14  17 1
///
ENTRY       C03232                      Compound
NAME        3-Phosphonooxypyruvate;
            3-Phosphonooxypyruvic acid;
            3-Phosphohydroxypyruvate;
            3-Phosphohydroxypyruvic acid
FORMULA     C3H5O7P
MASS        183.9773
REACTION    R01513 R04173
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.95        2.6.1.52
DBLINKS     PubChem: 6103
            ChEBI: 30933
            KNApSAcK: C00019657
            PDB-CCD: HPV
            3DMET: B00565
            NIKKAJI: J2.180.747H
ATOM        11
            1   P1b P    15.9969  -15.0966
            2   O2b O    17.3933  -15.1030
            3   O1c O    14.6641  -15.0966
            4   O1c O    15.9969  -13.6938
            5   O1c O    16.0604  -16.4930
            6   C1b C    18.6030  -14.4017
            7   C5a C    19.8193  -15.1030
            8   C6a C    21.0289  -14.4017
            9   O5a O    19.8193  -16.5059
            10  O6a O    22.2388  -15.1095
            11  O6a O    21.0226  -13.0052
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 2
///
ENTRY       C03233                      Compound
NAME        4,5-Dihydroxyphthalate;
            4,5-Dihydroxyphthalic acid
FORMULA     C8H6O6
MASS        198.0164
REACTION    R01635 R05275
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.64        4.1.1.55
DBLINKS     CAS: 63958-66-7
            PubChem: 6104
            ChEBI: 17199
            3DMET: B00566
            NIKKAJI: J18.347D
ATOM        14
            1   C8y C    29.5881  -17.1497
            2   C8y C    29.6253  -15.7393
            3   C8x C    28.3440  -17.8168
            4   C6a C    30.7801  -17.8794
            5   C8x C    28.4391  -15.0066
            6   C6a C    30.8582  -15.0783
            7   C8y C    27.1374  -17.0732
            8   O6a O    30.8037  -19.2730
            9   O6a O    32.0042  -17.2159
            10  C8y C    27.1949  -15.6737
            11  O6a O    32.0388  -15.8140
            12  O6a O    30.8901  -13.6853
            13  O1a O    25.9103  -17.7312
            14  O1a O    26.0170  -14.9293
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14    7  10 2
///
ENTRY       C03235                      Compound
NAME        4-Hydroxypheoxyacetate
FORMULA     C8H8O4
MASS        168.0423
DBLINKS     PubChem: 6105
            NIKKAJI: J199.695I
ATOM        12
            1   C8y C    -0.2138    0.1241
            2   C8x C    -0.2138   -0.6310
            3   C8x C    -0.8724    0.5000
            4   O2a O     0.4345    0.5034
            5   C8x C    -0.8724   -1.0172
            6   C8x C    -1.5207    0.1241
            7   C1b C     1.0862    0.1276
            8   C8y C    -1.5207   -0.6310
            9   C6a C     1.7345    0.5069
            10  O1a O    -2.1724   -1.0035
            11  O6a O     2.3828    0.1310
            12  O6a O     1.7448    1.2655
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12    6   8 1
///
ENTRY       C03236                      Compound
NAME        5'-Phosphodinucleotide
FORMULA     C10H18O13P2R2
DBLINKS     PubChem: 6106
ATOM        27
            1   C1y C    -0.5828    1.5759
            2   C1y C    -0.3379    0.8241
            3   O2x O     0.0483    2.0345
            4   C1b C    -1.3793    1.8310
            5   C1y C     0.4690    0.8241
            6   O2b O    -0.8207    0.1448
            7   C1y C     0.6966    1.5621
            8   O2b O    -1.5483    2.9586
            9   O1a O     0.9414    0.1828
            10  P1b P    -0.8241   -0.6828
            11  R   R     1.4552    1.8035
            12  P1b P    -2.3276    2.9552
            13  O2b O     0.0069   -0.6828
            14  O1c O    -0.8276   -1.5138
            15  O1c O    -1.6552   -0.6793
            16  O1c O    -2.3207    3.7379
            17  O1c O    -2.3310    2.1759
            18  O1c O    -3.1034    2.9586
            19  C1b C     0.1724   -1.8138
            20  C1y C     0.9621   -2.0724
            21  C1y C     1.2069   -2.8276
            22  O2x O     1.6035   -1.6138
            23  C1y C     2.0172   -2.8276
            24  O1a O     0.7207   -3.4931
            25  C1y C     2.2448   -2.0828
            26  O1a O     2.4862   -3.4655
            27  R   R     3.0345   -1.8207
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   20  19 1 #Up
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   23  26 1 #Down
            26   25  27 1 #Up
            27    5   7 1
            28   23  25 1
///
ENTRY       C03237                      Compound
NAME        5-Hydroxypentanoyl-CoA
FORMULA     C26H44N7O18P3S
MASS        867.1676
REACTION    R04057
ENZYME      2.8.3.14
DBLINKS     PubChem: 6107
            ChEBI: 15501
            NIKKAJI: J2.741.421D
ATOM        55
            1   N4y N     0.2103    2.0103
            2   C1y C    -0.4172    1.8414
            3   C8y C     0.7241    1.6069
            4   C8x C     0.4483    2.6207
            5   C1y C    -0.6138    1.2345
            6   O2x O    -0.9448    2.2276
            7   C8y C     1.2759    1.9586
            8   N5x N     0.7586    0.9517
            9   N5x N     1.1000    2.5897
            10  C1y C    -1.2759    1.2345
            11  O1a O    -0.2276    0.7103
            12  C1y C    -1.4759    1.8517
            13  C8y C     1.8586    1.6690
            14  C8x C     1.3448    0.6552
            15  O2b O    -1.6000    0.7724
            16  C1b C    -2.0862    2.0414
            17  N5x N     1.8931    1.0172
            18  N1a N     2.4207    1.9966
            19  P1b P    -2.2862    0.7759
            20  O2b O    -2.9621    1.6241
            21  O1c O    -2.9241    0.7586
            22  O1c O    -2.2931    0.1241
            23  O1c O    -2.3414    1.4828
            24  P1b P    -4.0483    1.1586
            25  O2c O    -4.0517   -0.1517
            26  O1c O    -4.0586    1.7966
            27  O1c O    -4.7000    1.1655
            28  P1b P    -4.0517   -1.4897
            29  O2b O    -3.3483   -1.4897
            30  O1c O    -4.0552   -2.1966
            31  O1c O    -4.6966   -1.4897
            32  C1b C    -2.7414   -1.1345
            33  C1d C    -2.1310   -1.4862
            34  C1c C    -1.5207   -1.1310
            35  C1a C    -2.1310   -2.1931
            36  C1a C    -2.1345   -0.7828
            37  C5a C    -0.9517   -1.4586
            38  O1a O    -1.5241   -0.4276
            39  N1b N    -0.3448   -1.1035
            40  O5a O    -0.9586   -2.1621
            41  C1b C     0.2621   -1.4552
            42  C1b C     0.8690   -1.1000
            43  C5a C     1.4759   -1.4517
            44  N1b N     2.0862   -1.0966
            45  O5a O     1.4724   -2.1552
            46  C1b C     2.7000   -1.4483
            47  C1b C     3.3069   -1.0931
            48  S2a S     3.9138   -1.4448
            49  C5a C     4.5207   -1.0897
            50  C1b C     5.1276   -1.4414
            51  O5a O     4.5207   -0.3759
            52  C1b C     5.7345   -1.0828
            53  C1b C     6.3414   -1.4379
            54  C1b C     6.9586   -1.0828
            55  O1a O     7.5759   -1.4379
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55    7   9 1
            56   10  12 1
            57   14  17 1
///
ENTRY       C03238                      Compound
NAME        5alpha-Cholestan-3-one
FORMULA     C27H46O
MASS        386.3549
REACTION    R02610
ENZYME      1.3.1.22
DBLINKS     CAS: 566-88-1
            PubChem: 6108
            ChEBI: 17762
            NIKKAJI: J149.976I
ATOM        28
            1   C1y C    18.4730  -15.4782
            2   C1y C    17.2779  -16.1779
            3   C1z C    18.4791  -14.0974
            4   C1x C    20.8628  -15.4906
            5   C1y C    16.0893  -15.4906
            6   C1x C    17.3027  -17.5896
            7   C1y C    19.6740  -13.4103
            8   C1x C    17.2718  -13.4164
            9   C1a C    18.5058  -12.6301
            10  C1x C    20.8691  -14.1098
            11  C1z C    14.9067  -16.1840
            12  C1x C    16.1140  -13.9118
            13  C1x C    16.1016  -18.2273
            14  C1c C    19.6803  -12.0606
            15  C1y C    14.9067  -17.5461
            16  C1x C    13.7303  -15.5093
            17  C1a C    14.8961  -14.5604
            18  C1b C    20.8505  -11.3918
            19  C1a C    18.1552  -11.3572
            20  C1x C    13.7303  -18.2334
            21  C1x C    12.5602  -16.1840
            22  C1b C    22.0145  -12.0730
            23  C5x C    12.5602  -17.5461
            24  C1b C    23.1785  -11.4042
            25  O5x O    11.3898  -18.2149
            26  C1c C    24.3424  -12.0791
            27  C1a C    25.5127  -11.4104
            28  C1a C    24.3424  -13.4288
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 1
            31   21  23 1
///
ENTRY       C03239                      Compound
NAME        6-Amino-2-oxohexanoate;
            2-Oxo-6-aminocaproate
FORMULA     C6H11NO3
MASS        145.0739
REACTION    R00447 R02851 R04174 R04175
PATHWAY     ko00310  Lysine degradation
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.4.3.14        2.6.1.21        3.5.1.17
DBLINKS     PubChem: 6109
            ChEBI: 17534
            3DMET: B00567
            NIKKAJI: J39.064J
ATOM        10
            1   C5a C    19.6201  -15.1217
            2   C1b C    18.4100  -14.4200
            3   C6a C    20.8365  -14.4200
            4   O5a O    19.6201  -16.6582
            5   C1b C    17.1999  -15.1217
            6   O6a O    22.0466  -15.1217
            7   O6a O    20.8365  -13.0169
            8   C1b C    15.9835  -14.4200
            9   C1b C    14.7734  -15.1217
            10  N1a N    14.7734  -16.6582
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
///
ENTRY       C03240                      Compound
NAME        6-Deoxyerythronolide B
FORMULA     C21H38O6
MASS        386.2668
REMARK
REACTION    R00918 R05270 R08649
PATHWAY     ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.-.-.-         2.3.1.94
DBLINKS     PubChem: 6110
            ChEBI: 16089
            PDB-CCD: DEB
            3DMET: B01642
            NIKKAJI: J96.988E
ATOM        27
            1   C1y C    -1.3552   -0.3552
            2   C1y C    -1.3552    0.4759
            3   O7x O    -0.6379   -0.7690
            4   C1b C    -2.0759   -0.7586
            5   C1y C    -0.6379    0.8931
            6   C1a C    -2.0759    0.8931
            7   C7x C    -0.6379   -1.6000
            8   C1a C    -2.0828   -1.5931
            9   C1y C    -0.6379    1.7207
            10  O1a O     0.0793    0.4793
            11  C1y C     0.0828   -2.0138
            12  O6a O    -1.3552   -2.0138
            13  C5x C     0.0828    2.1345
            14  C1a C    -1.3552    2.1345
            15  C1y C     0.8000   -1.6000
            16  C1a C     0.0828   -2.8414
            17  C1y C     0.8000    1.7207
            18  O5x O     0.0828    2.9621
            19  C1y C     0.8000   -0.7690
            20  O1a O     1.5103   -2.0138
            21  C1x C     0.8000    0.8931
            22  C1a C     1.5172    2.1345
            23  C1y C     1.5172   -0.3552
            24  C1a C     0.0793   -0.3552
            25  C1y C     1.5172    0.4759
            26  O1a O     2.2276   -0.7690
            27  C1a C     2.2276    0.8931
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1
            17   13  18 2
            18   15  19 1
            19   15  20 1 #Down
            20   17  21 1
            21   17  22 1 #Down
            22   19  23 1
            23   19  24 1 #Down
            24   21  25 1
            25   23  26 1 #Down
            26   25  27 1 #Down
            27   23  25 1
///
ENTRY       C03241                      Compound
NAME        6-Hydroxyhexan-6-olide;
            6-Hydroxy-6-hexanolactone
FORMULA     C6H10O3
MASS        130.063
REACTION    R03281 R05098
ENZYME      1.14.13.66
DBLINKS     PubChem: 6111
            ChEBI: 17075
            3DMET: B00568
            NIKKAJI: J2.741.422B
ATOM        9
            1   O7x O     0.7069    0.0069
            2   C1y C     0.3483   -0.7483
            3   C7x C     0.3483    0.7483
            4   C1x C    -0.4621   -0.9310
            5   O1a O     0.8690   -1.4000
            6   C1x C    -0.4621    0.9310
            7   O6a O     0.8655    1.3966
            8   C1x C    -1.1035   -0.4172
            9   C1x C    -1.1103    0.4172
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8   9 1
///
ENTRY       C03242                      Compound
NAME        (8Z,11Z,14Z)-Icosatrienoic acid;
            Dihomo-gamma-linolenic acid;
            (Z,Z,Z)-8,11,14-Eicosatrienoic acid;
            (Z,Z,Z)-8,11,14-Icosatrienoic acid;
            (Z,Z,Z)-8,11,14-Eicosatrienoate;
            (Z,Z,Z)-8,11,14-Icosatrienoate;
            8,11,14-Eicosatrienoate;
            8,11,14-Icosatrienoate
FORMULA     C20H34O2
MASS        306.2559
REMARK
REACTION    R08182
PATHWAY     ko00591  Linoleic acid metabolism
            ko01040  Biosynthesis of unsaturated fatty acids
            ko01100  Metabolic pathways
ENZYME      3.1.2.2
DBLINKS     CAS: 1783-84-2
            PubChem: 6112
            ChEBI: 53486
            LipidBank: DFA0197
            PDB-CCD: LAX
            3DMET: B01643
            NIKKAJI: J110.768B
ATOM        22
            1   C2b C     1.0690   -0.1931
            2   C2b C     0.3759   -0.1862
            3   C1b C     1.6724    0.1552
            4   C1b C    -0.2241    0.1586
            5   C1b C     2.2690   -0.1931
            6   C2b C    -0.8241   -0.1897
            7   C1b C     2.8690    0.1552
            8   C2b C    -1.5172   -0.1862
            9   C1b C     3.4690   -0.1931
            10  C1b C    -2.1172    0.1586
            11  C1b C     4.0690    0.1552
            12  C2b C    -2.7172   -0.1897
            13  C1b C     4.6690   -0.1931
            14  C2b C    -3.4103   -0.1828
            15  C6a C     5.2690    0.1552
            16  C1b C    -4.0138    0.1621
            17  O6a O     5.8655   -0.1862
            18  O6a O     5.2655    0.8517
            19  C1b C    -4.6103   -0.1862
            20  C1b C    -5.2103    0.1586
            21  C1b C    -5.8103   -0.1862
            22  C1a C    -6.4103    0.1586
BOND        21
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
///
ENTRY       C03243                      Compound
NAME        9,10-Phenanthroquinone;
            9,10-Phenanthrenedione;
            Phenanthraquinone;
            Phenanthrenequinone
FORMULA     C14H8O2
MASS        208.0524
DBLINKS     CAS: 84-11-7
            PubChem: 6113
            ChEBI: 37454
            NIKKAJI: J3.878D
ATOM        16
            1   C8y C    29.2307  -15.4860
            2   C8y C    28.0235  -16.2127
            3   C8y C    30.4447  -16.1701
            4   C8x C    29.2839  -14.0959
            5   C8y C    27.9680  -17.6115
            6   C8x C    26.7977  -15.5209
            7   C5x C    30.4787  -17.5646
            8   C8x C    31.6364  -15.4673
            9   C8x C    30.4189  -13.3780
            10  C5x C    29.2716  -18.2912
            11  C8x C    26.8309  -18.3382
            12  C8x C    25.5755  -16.2346
            13  O5x O    31.6862  -18.2377
            14  C8x C    31.6219  -14.0685
            15  O5x O    29.2292  -19.6749
            16  C8x C    25.5297  -17.6497
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 2
            14   10  15 2
            15   11  16 2
            16    7  10 1
            17    9  14 1
            18   12  16 1
///
ENTRY       C03245                      Compound
NAME        ADP-D-ribosyl-acceptor;
            (ADP-D-ribosyl)n-acceptor;
            (ADP-D-ribosyl)n+1-acceptor
REACTION    R04176
ENZYME      2.4.2.30
DBLINKS     PubChem: 6115
///
ENTRY       C03246                      Compound
NAME        ADPribose 2'-phosphate
FORMULA     C15H24N5O17P3
MASS        639.038
REACTION    R00119
ENZYME      3.2.2.5         3.2.2.6
DBLINKS     PubChem: 6116
            ChEBI: 37463
            PDB-CCD: A2R
            NIKKAJI: J700.060J
ATOM        40
            1   N4y N    30.7305  -16.7009
            2   C8y C    29.4867  -16.3103
            3   C1y C    29.1009  -18.8196
            4   C8x C    31.5498  -15.6374
            5   C8y C    29.4747  -15.0066
            6   N5x N    28.3450  -16.9774
            7   O2x O    28.0195  -18.0386
            8   C1y C    28.7045  -20.0453
            9   N5x N    30.7125  -14.5980
            10  C8y C    28.3330  -14.3456
            11  C8x C    27.1975  -16.3405
            12  C1y C    26.9621  -18.7955
            13  C1y C    27.3766  -20.0453
            14  O2b O    29.4795  -21.1029
            15  N5x N    27.1915  -15.0126
            16  N1a N    28.3272  -13.0420
            17  C1b C    25.7303  -18.4112
            18  O1a O    26.6257  -21.1029
            19  O2b O    24.6787  -18.3631
            20  P1b P    23.2669  -18.3569
            21  O2c O    21.5004  -18.3631
            22  O1c O    23.2669  -19.8832
            23  O1c O    23.2669  -16.8970
            24  P1b P    19.8660  -18.3569
            25  O2b O    18.4600  -18.3689
            26  O1c O    19.8722  -19.8171
            27  O1c O    19.8660  -16.8909
            28  C1b C    17.0962  -18.3512
            29  C1y C    15.8766  -18.7776
            30  O2x O    14.7888  -18.0566
            31  C1y C    15.5339  -20.1114
            32  C1y C    13.7375  -18.8738
            33  C1y C    14.1822  -20.1416
            34  O1a O    16.3092  -21.1412
            35  O1a O    12.4458  -17.6119
            36  O1a O    13.4431  -21.2374
            37  P1b P    30.8795  -21.1029
            38  O1c O    30.8795  -19.7029
            39  O1c O    30.8795  -22.5029
            40  O1c O    32.2795  -21.1029
BOND        43
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   29  28 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1 #Up
            36    5   9 1
            37   11  15 1
            38   12  13 1
            39   32  33 1
            40   14  37 1
            41   37  38 1
            42   37  39 2
            43   37  40 1
///
ENTRY       C03248                      Compound
NAME        Acetylenedicarboxylate;
            Acetylenedicarboxylic acid;
            2-Butynedioic acid
FORMULA     C4H2O4
MASS        113.9953
REACTION    R00218 R04177
PATHWAY     ko00620  Pyruvate metabolism
ENZYME      4.1.1.78
DBLINKS     CAS: 142-45-0
            PubChem: 6117
            ChEBI: 30781
            3DMET: B00569
            NIKKAJI: J2.544E
ATOM        8
            1   C6a C    27.0190  -17.6413
            2   C3b C    28.2311  -18.3381
            3   O6a O    25.8069  -18.3381
            4   O6a O    27.0190  -16.2419
            5   C3b C    29.4489  -17.6413
            6   C6a C    30.6610  -16.9387
            7   O6a O    31.8731  -17.6413
            8   O6a O    30.6610  -15.5393
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 3
            5     5   6 1
            6     6   7 1
            7     6   8 2
///
ENTRY       C03251                      Compound
NAME        Aldohexose 6-phosphate
FORMULA     C6H13O9P
MASS        260.0297
DBLINKS     PubChem: 6118
            ChEBI: 2559
            PDB-CCD: G6Q
            NIKKAJI: J166.116G
ATOM        16
            1   C1c C    -0.4793   -0.1793
            2   C1c C    -1.1931    0.2345
            3   C1c C     0.2379    0.2345
            4   O1a O    -0.4793   -1.0035
            5   C1c C    -1.9069   -0.1793
            6   O1a O    -1.1931    1.0586
            7   C1b C     0.9517   -0.1793
            8   O1a O     0.2379    1.0586
            9   C4a C    -2.6207    0.2345
            10  O1a O    -1.9069   -1.0035
            11  O2b O     1.6655    0.2345
            12  O4a O    -3.3345   -0.1793
            13  P1b P     2.3793   -0.1793
            14  O1c O     3.0931    0.2345
            15  O1c O     2.1655    0.6172
            16  O1c O     2.3793   -1.0035
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
///
ENTRY       C03252                      Compound
NAME        Aliphatic hydroxy acid
FORMULA     C2H3O3R
DBLINKS     PubChem: 6119
ATOM        6
            1   C6a C    19.1820  -15.1289
            2   C1c C    18.0505  -14.4729
            3   O6a O    19.1759  -16.5109
            4   O6a O    20.3133  -14.4729
            5   O1a O    18.0505  -13.1669
            6   R   R    16.8017  -15.2877
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
///
ENTRY       C03253                      Compound
NAME        Amino acid(Arg-, Lys-)
DBLINKS     PubChem: 6120
///
ENTRY       C03254                      Compound
NAME        Aryl dialkyl phosphate
FORMULA     C6H5O4PR2
COMMENT     generic compound in reaction hierarchy
REACTION    R03979
ENZYME      3.1.8.1
DBLINKS     PubChem: 6121
ATOM        13
            1   P1b P    25.3724  -20.6451
            2   O2b O    26.5834  -19.9431
            3   O2b O    24.1614  -19.9431
            4   O2b O    25.3724  -22.0433
            5   O3b O    25.0096  -19.2937
            6   C8y C    27.7943  -20.6451
            7   R   R    22.9446  -20.6451
            8   R   R    24.1556  -22.7453
            9   C8x C    27.7943  -22.0433
            10  C8x C    29.0111  -19.9431
            11  C8x C    29.0111  -22.7453
            12  C8x C    30.2163  -20.6451
            13  C8x C    30.2163  -22.0433
BOND        13
            1     2   6 1
            2     3   7 1
            3     4   8 1
            4     6   9 2
            5     6  10 1
            6     9  11 1
            7    10  12 2
            8    11  13 2
            9    12  13 1
            10    1   2 1
            11    1   3 1
            12    1   4 1
            13    1   5 2
///
ENTRY       C03256                      Compound
NAME        Cetraxate benzyl ester
FORMULA     C24H29NO4
MASS        395.2097
REACTION    R03612
ENZYME      3.1.1.70
DBLINKS     PubChem: 6122
            ChEBI: 16487
            3DMET: B00570
            NIKKAJI: J58.406A
ATOM        29
            1   C1y C     1.0417   -2.8334
            2   C1x C     1.0417   -3.6584
            3   C1x C     0.3255   -4.0709
            4   C1y C    -0.3865   -3.6584
            5   C1x C    -0.3865   -2.8334
            6   C1x C     0.3255   -2.4209
            7   C1b C    -1.1013   -4.0703
            8   N1a N    -1.8154   -3.6573
            9   C7a C     1.7560   -2.4205
            10  O7a O     2.4706   -2.8326
            11  O6a O     1.7555   -1.5955
            12  C8y C     3.1849   -2.4198
            13  C8x C     3.8958   -2.8317
            14  C8x C     4.6101   -2.4188
            15  C8y C     4.6097   -1.5938
            16  C8x C     3.8950   -1.1817
            17  C8x C     3.1807   -1.5945
            18  C1b C     5.3209   -1.1792
            19  C1b C     6.0334   -1.5875
            20  C7a C     6.7459   -1.1750
            21  O7a O     7.4584   -1.5834
            22  O6a O     6.7441   -0.3500
            23  C1b C     8.1715   -1.1686
            24  C8y C     8.8873   -1.5789
            25  C8x C     8.8855   -2.3996
            26  C8x C     9.6013   -2.8099
            27  C8x C    10.3144   -2.3952
            28  C8x C    10.3119   -1.5702
            29  C8x C     9.5961   -1.1599
BOND        31
            1     7   8 1
            2    12  13 2
            3    13  14 1
            4    14  15 2
            5    15  16 1
            6    16  17 2
            7    17  12 1
            8     2   3 1
            9    15  18 1
            10    1   9 1 #Up
            11   18  19 1
            12    3   4 1
            13   19  20 1
            14    9  10 1
            15   20  21 1
            16    4   5 1
            17   20  22 2
            18   21  23 1
            19    9  11 2
            20   23  24 1
            21    5   6 1
            22   10  12 1
            23    6   1 1
            24    4   7 1 #Down
            25    1   2 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   29  24 1
///
ENTRY       C03259                      Compound
NAME        Coagulation Factor IXa
REMARK
DBLINKS     PubChem: 6123
///
ENTRY       C03260                      Compound
NAME        Coagulation Factor VII
REMARK
DBLINKS     PubChem: 6124
///
ENTRY       C03261                      Compound
NAME        Coagulation Factor XII
DBLINKS     PubChem: 6125
///
ENTRY       C03262                      Compound
NAME        Coagulation Factor XIa
DBLINKS     PubChem: 6126
///
ENTRY       C03263                      Compound
NAME        Coproporphyrinogen III
FORMULA     C36H44N4O8
MASS        660.3159
REACTION    R03197 R03220 R04178 R06895
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.3.3         1.3.99.22       4.1.1.37
DBLINKS     CAS: 2624-63-7
            PubChem: 6127
            ChEBI: 15439
            KNApSAcK: C00007284
            PDB-CCD: CP3
            3DMET: B00571
            NIKKAJI: J313.191B
ATOM        48
            1   C8y C    -0.5690   -1.2448
            2   C8y C    -0.3862   -1.7138
            3   C1x C    -1.2759   -1.0828
            4   N4x N    -0.0793   -0.7034
            5   C8y C     0.2241   -1.7103
            6   C1b C    -0.8069   -2.3345
            7   C8y C    -1.4966   -0.3897
            8   C8y C     0.4759   -1.2034
            9   C1a C     0.6207   -2.3448
            10  C1b C    -0.4793   -3.0103
            11  C8y C    -2.0759   -0.1586
            12  N4x N    -1.0069    0.1414
            13  C1x C     1.3035   -1.0103
            14  C6a C    -0.9000   -3.6310
            15  C8y C    -2.1103    0.4103
            16  C1b C    -2.6862   -0.5966
            17  C8y C    -1.5690    0.6517
            18  C8y C     1.3966   -0.2690
            19  O6a O    -1.6448   -3.5759
            20  O6a O    -0.5690   -4.3035
            21  C1a C    -2.7483    0.8000
            22  C1b C    -3.3690   -0.2862
            23  C1x C    -1.4103    1.3828
            24  C8y C     1.8552   -0.0345
            25  N4x N     0.8276    0.2483
            26  C6a C    -3.9793   -0.7241
            27  C8y C    -0.6897    1.6172
            28  C8y C     1.8517    0.5931
            29  C1b C     2.4931   -0.4276
            30  C8y C     1.3207    0.8034
            31  O6a O    -4.6586   -0.4138
            32  O6a O    -3.9000   -1.4690
            33  N4x N    -0.1310    1.1103
            34  C8y C    -0.5379    2.1897
            35  C1a C     2.4724    1.0138
            36  C1b C     3.1517   -0.0724
            37  C1x C     1.0862    1.5103
            38  C8y C     0.3621    1.6586
            39  C8y C     0.2310    2.1379
            40  C1a C    -0.9759    2.8000
            41  C6a C     3.7931   -0.4655
            42  C1b C     0.7034    2.7172
            43  O6a O     3.7690   -1.2138
            44  O6a O     4.4517   -0.1034
            45  C1b C     1.4448    2.5966
            46  C6a C     1.9172    3.1793
            47  O6a O     2.6586    3.0552
            48  O6a O     1.6517    3.8793
BOND        52
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 2
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   28  35 1
            35   29  36 1
            36   30  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 1
            40   36  41 1
            41   39  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1
            46   46  47 1
            47   46  48 2
            48    5   8 2
            49   15  17 2
            50   28  30 2
            51   37  38 1
            52   38  39 2
///
ENTRY       C03264                      Compound
NAME        D-2-Hydroxyisocaproate
FORMULA     C6H12O3
MASS        132.0786
DBLINKS     CAS: 20312-37-2
            PubChem: 6128
            NIKKAJI: J84.593K
ATOM        9
            1   C1c C    19.0106  -14.4002
            2   C1b C    17.8087  -15.0971
            3   C6a C    20.2189  -15.0971
            4   O1a O    19.0106  -13.0065
            5   C1c C    16.6069  -14.4002
            6   O6a O    20.2445  -16.5483
            7   O6a O    21.4209  -14.3937
            8   C1a C    15.3984  -15.0971
            9   C1a C    16.6069  -13.0065
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 1
///
ENTRY       C03267                      Compound
NAME        beta-D-Fructose 2-phosphate;
            beta-D-Fructofuranose 2-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R00872 R02730
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      3.1.3.54        3.1.3.-
DBLINKS     PubChem: 6130
            ChEBI: 12350
            3DMET: B01644
            NIKKAJI: J2.741.446J
ATOM        16
            1   C1z C    18.3887  -14.1171
            2   O2x O    17.2726  -13.3746
            3   C1y C    17.9796  -15.4397
            4   O2b O    20.1393  -15.2802
            5   C1b C    19.0665  -12.9264
            6   C1y C    16.1812  -14.1623
            7   C1y C    16.6090  -15.4397
            8   O1a O    18.7732  -16.5436
            9   P1b P    21.5470  -15.2802
            10  O1a O    20.5300  -12.9264
            11  C1b C    14.8975  -13.7530
            12  O1a O    15.8462  -16.5498
            13  O1c O    22.8989  -15.2802
            14  O1c O    21.5470  -16.4860
            15  O1c O    21.5470  -13.9984
            16  O1a O    14.0789  -14.8382
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1 #Up
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1
            16    6   7 1
///
ENTRY       C03268                      Compound
NAME        D-Mannosylglycoprotein;
            Glycoprotein D-mannose
FORMULA     C6H11O6R
REACTION    R04179 R04180
ENZYME      2.7.8.19        3.1.4.51
DBLINKS     PubChem: 6131
ATOM        13
            1   O1a O    27.7857  -19.4858
            2   C1b C    29.1219  -18.6943
            3   C1y C    30.3186  -19.3782
            4   C1y C    30.3186  -20.7712
            5   O2x O    31.5092  -18.6943
            6   C1y C    31.5092  -21.4742
            7   O1a O    29.1219  -21.4551
            8   C1y C    32.7186  -19.3782
            9   C1y C    32.7186  -20.7712
            10  O1a O    31.5092  -22.8546
            11  O2a O    33.9092  -18.6878
            12  O1a O    33.9157  -21.4615
            13  R   R    35.3092  -18.6878
BOND        13
            1     1   2 1
            2     3   2 1 #Up
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1
            8     6   9 1
            9     6  10 1 #Up
            10    8  11 1 #Down
            11    9  12 1 #Up
            12    8   9 1
            13   11  13 1
///
ENTRY       C03269                      Compound
NAME        D-galacto-Hexodialdose
FORMULA     C6H10O6
MASS        178.0477
REACTION    R01099
ENZYME      1.1.3.9
DBLINKS     PubChem: 6132
            ChEBI: 16222
            NIKKAJI: J2.741.450H
ATOM        12
            1   C1y C    -0.4345    0.3034
            2   C1y C    -0.4345   -0.3000
            3   O2x O     0.0897    0.6034
            4   C4a C    -0.9586    0.6034
            5   C1y C     0.0897   -0.6069
            6   O1a O    -0.9586   -0.6000
            7   C1y C     0.6138    0.3034
            8   O4a O    -0.9655    1.2069
            9   C1y C     0.6138   -0.3000
            10  O1a O     0.0828   -1.2103
            11  O1a O     1.1310    0.6069
            12  O1a O     1.1310   -0.6069
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C03272                      Compound
NAME        Globoside;
            Globoside I;
            N-Acetyl-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-
            glucosylceramide;
            N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-
            glucosylceramide
FORMULA     C45H79N2O23R
REMARK      Same as: G00094
REACTION    R04182 R04183 R04184 R05631
ENZYME      2.4.1.79        2.4.1.88        3.2.1.49        3.2.1.52
DBLINKS     CAS: 11034-93-8
            PubChem: 6133
            ChEBI: 18259
ATOM        71
            1   C1c C    13.9092  -10.3914
            2   C1c C    14.6405  -10.7949
            3   N1b N    13.9023   -9.5594
            4   C1b C    13.1917  -10.8122
            5   C2b C    15.3531  -10.3776
            6   O1a O    14.6474  -11.6305
            7   C5a C    14.6081   -9.1344
            8   O2a O    12.4672  -10.4052
            9   C2b C    16.0776  -10.7811
            10  O5a O    14.6012   -8.3057
            11  R   R    15.3324   -9.5456
            12  C1b C    16.7986  -10.3638
            13  C1b C    17.5223  -10.7674
            14  C1b C    18.2432  -10.3500
            15  C1b C    18.9677  -10.7536
            16  C1b C    19.6879  -10.3362
            17  C1b C    20.4124  -10.7357
            18  C1b C    21.1292  -10.3148
            19  C1b C    21.8570  -10.7219
            20  C1b C    22.5738  -10.3010
            21  C1b C    23.3017  -10.7081
            22  C1b C    24.0193  -10.2872
            23  C1b C    24.7464  -10.6943
            24  C1a C    25.4639  -10.2734
            25  C1y C     4.5754  -16.5844
            26  C1y C     4.5754  -17.4158
            27  O2a O     5.2990  -16.1818
            28  O2x O     3.8518  -16.1741
            29  C1y C     3.8518  -17.8378
            30  N1b N     5.2914  -17.8378
            31  C1y C     5.2914  -15.3538
            32  C1y C     3.1401  -16.5919
            33  C1y C     3.1401  -17.4158
            34  O1a O     3.8518  -18.6693
            35  C5a C     6.0039  -18.2439
            36  C1y C     6.0150  -14.9283
            37  C1y C     4.5789  -14.9283
            38  C1b C     2.4124  -16.1741
            39  O1a O     2.4199  -17.8378
            40  C1a C     6.7198  -17.8302
            41  O5a O     6.0115  -19.0794
            42  C1y C     6.0150  -14.1044
            43  O1a O     6.7350  -15.3538
            44  C1y C     4.5789  -14.1044
            45  O1a O     3.8595  -15.3538
            46  O1a O     1.6930  -16.5844
            47  O2a O     6.7350  -13.7018
            48  O2x O     5.2914  -13.7018
            49  C1b C     3.8595  -13.7018
            50  C1y C     7.4475  -13.2917
            51  O1a O     3.2370  -14.2352
            52  C1y C     7.4475  -12.4560
            53  C1y C     8.1635  -13.7018
            54  O2x O     8.1635  -12.0534
            55  C1b C     6.7350  -12.0534
            56  C1y C     8.8871  -13.2917
            57  O1a O     8.1635  -14.5375
            58  C1y C     8.8871  -12.4560
            59  O1a O     6.1083  -12.5833
            60  O1a O     9.5913  -13.7018
            61  O2a O     9.5913  -12.0534
            62  C1y C    10.3113  -11.6391
            63  C1y C    10.3113  -10.8076
            64  C1y C    11.0273  -12.0534
            65  O2x O    11.0273  -10.4051
            66  C1b C     9.5988  -10.4051
            67  C1y C    11.7585  -11.6391
            68  O1a O    11.0273  -12.8815
            69  C1y C    11.7585  -10.8076
            70  O1a O     8.9652  -10.9349
            71  O1a O    12.4634  -12.0534
BOND        74
            1    22  23 1
            2    23  24 1
            3     1   2 1
            4     1   3 1 #Down
            5     1   4 1
            6     2   5 1
            7     2   6 1 #Up
            8     3   7 1
            9     4   8 1
            10    5   9 2
            11    7  10 2
            12    7  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   25  26 1
            25   25  27 1 #Up
            26   25  28 1
            27   26  29 1
            28   26  30 1 #Down
            29   31  27 1 #Up
            30   28  32 1
            31   29  33 1
            32   29  34 1 #Up
            33   30  35 1
            34   31  36 1
            35   31  37 1
            36   32  38 1 #Up
            37   33  39 1 #Up
            38   35  40 1
            39   35  41 2
            40   36  42 1
            41   36  43 1 #Down
            42   37  44 1
            43   37  45 1 #Up
            44   38  46 1
            45   42  47 1 #Down
            46   42  48 1
            47   44  49 1 #Up
            48   50  47 1 #Up
            49   49  51 1
            50   50  52 1
            51   50  53 1
            52   52  54 1
            53   52  55 1 #Up
            54   53  56 1
            55   53  57 1 #Up
            56   54  58 1
            57   55  59 1
            58   56  60 1 #Down
            59   58  61 1 #Up
            60   62  61 1 #Down
            61   62  63 1
            62   62  64 1
            63   63  65 1
            64   63  66 1 #Up
            65   64  67 1
            66   64  68 1 #Up
            67   65  69 1
            68   66  70 1
            69   67  71 1 #Down
            70   69   8 1 #Up
            71   32  33 1
            72   44  48 1
            73   56  58 1
            74   67  69 1
///
ENTRY       C03273                      Compound
NAME        5-Oxopentanoate;
            Glutarate semialdehyde
FORMULA     C5H8O3
MASS        116.0473
REACTION    R02274 R02401
PATHWAY     ko00310  Lysine degradation
ENZYME      1.2.1.20        2.6.1.48
DBLINKS     PubChem: 6134
            ChEBI: 39153
            3DMET: B00572
            NIKKAJI: J135.882K
ATOM        8
            1   C1b C    17.2231  -13.7525
            2   C1b C    18.4324  -14.4537
            3   C6a C    16.0075  -14.4537
            4   C1b C    19.6414  -13.7525
            5   O6a O    16.0075  -15.8558
            6   O6a O    14.7982  -13.7525
            7   C4a C    20.8572  -14.4537
            8   O4a O    22.0663  -13.7525
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 2
///
ENTRY       C03274                      Compound
NAME        Glycerophosphoglycerol
FORMULA     C6H15O8P
MASS        246.0505
DBLINKS     PubChem: 6135
            ChEBI: 5457
            NIKKAJI: J1.630.783A
ATOM        15
            1   P1b P    17.7298  -15.4438
            2   O2b O    19.1277  -15.4438
            3   O2b O    17.7362  -14.0523
            4   O1c O    16.3319  -15.4438
            5   O1c O    17.7298  -16.8481
            6   C1b C    20.3385  -16.1459
            7   C1b C    17.7362  -12.6481
            8   C1c C    20.3385  -17.6137
            9   C1c C    16.5251  -11.9524
            10  C1b C    19.1277  -18.3159
            11  O1a O    21.5561  -18.3159
            12  C1b C    16.5251  -10.5482
            13  O1a O    15.3142  -12.6481
            14  O1a O    19.1277  -19.7201
            15  O1a O    17.7362   -9.8460
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
///
ENTRY       C03277                      Compound
NAME        Imidazol-5-yl-pyruvate;
            3-(Imidazol-5-yl)pyruvate;
            Imidazole pyruvate;
            Imidazole pyruvic acid
FORMULA     C6H6N2O3
MASS        154.0378
REACTION    R01161 R04185 R04186 R04874 R04876
PATHWAY     ko00340  Histidine metabolism
ENZYME      1.1.1.111       2.6.1.38
DBLINKS     PubChem: 6136
            ChEBI: 17406
            3DMET: B00573
            NIKKAJI: J467.750A
ATOM        11
            1   C8y C    24.0500  -20.5205
            2   C1b C    22.9140  -21.1636
            3   C8x C    24.0500  -19.2102
            4   N4x N    25.1739  -21.1697
            5   C5a C    21.7781  -20.5145
            6   N5x N    26.3099  -19.2102
            7   C8x C    26.3099  -20.5205
            8   C6a C    20.6481  -21.1636
            9   O5a O    21.7781  -19.2043
            10  O6a O    20.6481  -22.5435
            11  O6a O    19.5181  -20.5085
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     8  10 1
            10    8  11 2
            11    6   7 2
///
ENTRY       C03278                      Compound
NAME        Inactivated bradykinin
DBLINKS     PubChem: 6137
///
ENTRY       C03280                      Compound
NAME        Inosine-5'-carboxylate
FORMULA     C11H12N4O7
MASS        312.0706
DBLINKS     PubChem: 6139
            NIKKAJI: J2.741.516D
ATOM        22
            1   N4y N    21.8941  -14.5379
            2   C8y C    20.5899  -14.1176
            3   C1y C    21.0100  -16.4442
            4   C8x C    22.6968  -13.4404
            5   C8y C    20.5899  -12.7381
            6   N5x N    19.3922  -14.8201
            7   O2x O    19.9001  -15.6477
            8   C1y C    20.5899  -17.7484
            9   N5x N    21.9005  -12.3180
            10  C8y C    19.3922  -12.0609
            11  C8x C    18.2069  -14.1176
            12  C1y C    18.8027  -16.4442
            13  C1y C    19.2166  -17.7484
            14  O1a O    21.3926  -18.7821
            15  N4x N    18.2069  -12.7381
            16  O5x O    19.3859  -10.7640
            17  C1b C    17.5110  -16.0178
            18  O1a O    18.4139  -18.7821
            19  O7a O    16.4888  -16.9270
            20  C6a C    15.3288  -16.2058
            21  O6a O    15.3090  -14.8450
            22  O6a O    14.1311  -16.8579
BOND        24
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22    5   9 1
            23   11  15 1
            24   12  13 1
///
ENTRY       C03281                      Compound
NAME        Kanamycin A 3'-phosphate;
            Kanamycin 3'-phosphate
FORMULA     C18H37N4O14P
MASS        564.2044
REACTION    R01888
ENZYME      2.7.1.95
DBLINKS     CAS: 17029-36-6
            PubChem: 6140
            ChEBI: 16823
            NIKKAJI: J2.741.520B
ATOM        37
            1   O2a O    23.1000  -18.4800
            2   C1y C    24.3600  -17.7800
            3   O2x O    25.5500  -18.4800
            4   C1y C    26.7400  -17.7800
            5   C1y C    26.7400  -16.3800
            6   C1y C    25.5500  -15.6800
            7   C1y C    24.3600  -16.3800
            8   C1b C    28.0000  -18.4800
            9   N1a N    28.0000  -19.8800
            10  O1a O    23.1000  -15.6800
            11  C1y C    23.1700  -19.8800
            12  C1y C    24.3600  -20.5800
            13  C1x C    24.3600  -21.9800
            14  C1y C    23.1700  -22.6800
            15  C1y C    21.9800  -21.9800
            16  C1y C    21.9800  -20.5800
            17  N1a N    25.5500  -19.8800
            18  N1a N    23.1700  -24.0800
            19  O1a O    20.7200  -19.9500
            20  O2a O    20.7900  -22.7500
            21  C1y C    19.5300  -23.4500
            22  C1y C    19.5300  -24.8500
            23  C1y C    18.3400  -25.5500
            24  C1y C    17.1500  -24.8500
            25  C1y C    17.1500  -23.4500
            26  O2x O    18.3400  -22.7500
            27  O1a O    20.7900  -25.5500
            28  O1a O    15.8900  -25.5500
            29  C1b C    15.8900  -22.7500
            30  O1a O    14.7000  -23.4500
            31  O2b O    25.4800  -14.2800
            32  O1a O    27.9300  -15.6800
            33  N1a N    18.3400  -26.9500
            34  P1b P    25.4800  -12.8800
            35  O1c O    26.8800  -12.8800
            36  O1c O    24.0800  -12.8800
            37  O1c O    25.4800  -11.4800
BOND        39
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   13  14 1
            25   29  30 1
            26   14  15 1
            27    6  31 1 #Up
            28   15  16 1
            29    5  32 1 #Down
            30   16  11 1
            31    2   1 1 #Down
            32   12  17 1 #Up
            33    4   8 1 #Up
            34   14  18 1 #Up
            35   23  33 1 #Up
            36   31  34 1
            37   34  35 1
            38   34  36 2
            39   34  37 1
///
ENTRY       C03282                      Compound
NAME        Killer toxin precursor
DBLINKS     PubChem: 6141
///
ENTRY       C03283                      Compound
NAME        L-2,4-Diaminobutanoate;
            alpha,gamma-Diaminobutyrate;
            L-2,4-Diaminobutyrate
FORMULA     C4H10N2O2
MASS        118.0742
REACTION    R02293 R06977 R06978 R07650
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.178       2.6.1.46        2.6.1.76        4.1.1.86
DBLINKS     CAS: 1758-80-1
            PubChem: 6142
            ChEBI: 48950
            KNApSAcK: C00001353
            PDB-CCD: DAB
            3DMET: B00574
            NIKKAJI: J80.310C
ATOM        8
            1   C1c C    19.0626  -15.1176
            2   C1b C    17.8523  -14.4224
            3   C6a C    20.2793  -14.4224
            4   N1a N    19.0626  -16.5210
            5   C1b C    16.6420  -15.1176
            6   O6a O    21.4896  -15.1242
            7   O6a O    20.2728  -13.0190
            8   N1a N    15.4253  -14.4224
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
///
ENTRY       C03284                      Compound
NAME        L-3-Amino-isobutanoate;
            (S)-3-Amino-isobutyrate;
            L-3-Amino-isobutyrate;
            (S)-3-Amino-isobutanoate;
            (S)-3-Amino-2-methylpropanoate
FORMULA     C4H9NO2
MASS        103.0633
REACTION    R04187 R04188
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
ENZYME      2.6.1.18        2.6.1.22
DBLINKS     PubChem: 6143
            ChEBI: 18188 33094
            PDB-CCD: BIB
            3DMET: B01645
            NIKKAJI: J52.799H
ATOM        7
            1   C1c C    -0.1034   -0.1759
            2   C6a C     0.6138    0.2345
            3   C1b C    -0.8172    0.2345
            4   C1a C    -0.1034   -1.0035
            5   O6a O     1.3276   -0.1759
            6   O6a O     0.6138    1.0621
            7   N1a N    -1.5310   -0.1759
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C03287                      Compound
NAME        L-Glutamyl 5-phosphate;
            L-Glutamate 5-phosphate
FORMULA     C5H10NO7P
MASS        227.0195
REACTION    R00239 R03313
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.41        2.7.2.11
DBLINKS     PubChem: 6144
            ChEBI: 17798
            3DMET: B01646
            NIKKAJI: J40.070J
ATOM        14
            1   P1b P    14.8001  -14.9119
            2   O7a O    16.2054  -14.9182
            3   O1c O    14.7365  -13.5064
            4   O1c O    14.8001  -16.3106
            5   O1c O    13.4012  -14.9119
            6   C7a C    17.4044  -14.2284
            7   C1b C    18.6033  -14.9440
            8   O6a O    17.4044  -12.8168
            9   C1b C    19.9119  -14.4735
            10  C1c C    21.0723  -15.2600
            11  C6a C    22.3745  -14.7958
            12  N1a N    21.0659  -16.6974
            13  O6a O    23.5220  -15.6015
            14  O6a O    22.3745  -13.4098
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   11  14 2
///
ENTRY       C03289                      Compound
NAME        L-xylo-Hexulonolactone;
            L-xylo-Hex-2-ulono-1,4-lactone
FORMULA     C6H8O6
MASS        176.0321
REACTION    R00647 R03184
PATHWAY     ko00053  Ascorbate and aldarate metabolism
ENZYME      1.1.3.8
DBLINKS     PubChem: 6146
            ChEBI: 28745
            3DMET: B01647
            NIKKAJI: J2.741.521K
ATOM        12
            1   C1y C    26.8225  -21.2278
            2   C1y C    27.2840  -22.5363
            3   O7x O    27.9493  -20.3997
            4   C1c C    25.5199  -20.8346
            5   C5x C    28.6762  -22.5363
            6   O1a O    26.4504  -23.6887
            7   C7x C    29.0752  -21.2337
            8   C1b C    25.1965  -19.4472
            9   O1a O    24.4788  -21.7431
            10  O5x O    29.5498  -23.6737
            11  O6a O    30.4313  -20.7707
            12  O1a O    23.8509  -19.0274
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 2
            10    7  11 2
            11    8  12 1
            12    5   7 1
///
ENTRY       C03290                      Compound
NAME        L-threo-3-Phenylserine
FORMULA     C9H11NO3
MASS        181.0739
REACTION    R01766
ENZYME      4.1.2.26
DBLINKS     CAS: 6254-48-4
            PubChem: 6147
            ChEBI: 16795
            NIKKAJI: J36.240I
ATOM        13
            1   C8y C    26.4330  -24.1166
            2   C1c C    27.6546  -23.4018
            3   C8x C    26.4330  -25.5459
            4   C8x C    25.1921  -23.4084
            5   C1c C    28.8761  -24.1100
            6   O1a O    27.6482  -22.1331
            7   C8x C    25.1921  -26.2670
            8   C8x C    23.9706  -24.1166
            9   C6a C    30.0977  -23.3954
            10  N1a N    28.9531  -25.5905
            11  C8x C    23.9706  -25.5459
            12  O6a O    31.3256  -24.1036
            13  O6a O    30.1237  -22.1599
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13    8  11 1
///
ENTRY       C03291                      Compound
NAME        L-Xylulose 5-phosphate
FORMULA     C5H11O8P
MASS        230.0192
REACTION    R01901 R03244 R07125
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
ENZYME      2.7.1.53        4.1.1.85        5.1.3.22        5.-.-.-
DBLINKS     PubChem: 6148
            ChEBI: 16593
            KNApSAcK: C00019544
            3DMET: B04887
            NIKKAJI: J652.281E
ATOM        14
            1   C1c C    17.1501  -14.0524
            2   C1c C    17.1501  -15.4490
            3   C5a C    17.1501  -12.6494
            4   O1a O    18.5531  -14.0524
            5   C1b C    17.1501  -16.8520
            6   O1a O    15.7535  -15.4490
            7   C1b C    17.1501  -11.2527
            8   O5a O    18.5531  -12.6494
            9   O2b O    18.3665  -17.5471
            10  O1a O    18.3665  -10.5513
            11  P1b P    19.7568  -17.5471
            12  O1c O    21.0898  -17.5471
            13  O1c O    19.7568  -16.1506
            14  O1c O    19.7503  -18.9503
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
///
ENTRY       C03292                      Compound
NAME        Mercaptoacetyl-Phe-Leu
FORMULA     C17H24N2O4S
MASS        352.1457
ENZYME      3.4.24.31 (I)
DBLINKS     PubChem: 6149
            NIKKAJI: J2.741.522I
ATOM        24
            1   C1c C    19.4848  -13.9800
            2   C5a C    18.7900  -15.1738
            3   C1b C    20.8872  -13.9864
            4   N1b N    18.5815  -12.9441
            5   N1b N    17.0466  -15.1928
            6   O5a O    19.5859  -16.1402
            7   C8y C    21.3356  -12.6851
            8   C5a C    18.5179  -11.2955
            9   C1c C    15.8655  -15.8938
            10  C8x C    20.6218  -11.5102
            11  C8x C    22.7126  -12.6662
            12  C1b C    17.3241  -10.6069
            13  O5a O    19.7055  -10.6069
            14  C1b C    15.8908  -17.3025
            15  C6a C    14.6653  -15.2055
            16  C8x C    21.2788  -10.2470
            17  C8x C    23.3821  -11.4345
            18  S1a S    16.1366  -11.2955
            19  C1c C    17.0657  -17.9405
            20  O6a O    14.6843  -13.7653
            21  O6a O    13.4842  -15.9003
            22  C8x C    22.6684  -10.1896
            23  C1a C    17.0593  -19.3239
            24  C1a C    18.1395  -17.2836
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     9   5 1 #Up
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   16  22 1
            22   19  23 1
            23   19  24 1
            24   17  22 2
///
ENTRY       C03293                      Compound
NAME        N-Adenylylanthranilate
FORMULA     C17H19N6O8P
MASS        466.1002
REACTION    R00979
ENZYME      2.7.7.55
DBLINKS     PubChem: 6150
            ChEBI: 17469
            NIKKAJI: J2.741.523G
ATOM        32
            1   N4y N    24.2192  -14.0761
            2   C8y C    22.9185  -13.6653
            3   C1y C    23.1302  -16.0239
            4   C8x C    25.0158  -12.9869
            5   C8y C    22.9185  -12.2963
            6   N5x N    21.7300  -14.3561
            7   O2x O    22.0286  -15.2336
            8   C1y C    22.7132  -17.3182
            9   N5x N    24.2255  -11.8731
            10  C8y C    21.7300  -11.6179
            11  C8x C    20.5600  -13.6653
            12  C1y C    20.9397  -16.0239
            13  C1y C    21.3504  -17.3182
            14  O1a O    23.5098  -18.3435
            15  N5x N    20.5600  -12.2963
            16  N1a N    21.7300  -10.2674
            17  C1b C    19.6515  -15.6007
            18  O1a O    20.5475  -18.3373
            19  O2b O    18.6434  -16.5030
            20  P1b P    17.2866  -16.4969
            21  N1b N    15.3825  -16.5030
            22  O1c O    17.2929  -15.1464
            23  O1c O    17.2866  -17.8535
            24  C8y C    14.2001  -17.1689
            25  C8y C    13.0239  -16.4844
            26  C8x C    14.1876  -18.5380
            27  C8x C    11.8415  -17.1502
            28  C6a C    13.0301  -15.1276
            29  C8x C    12.9990  -19.2164
            30  C8x C    11.8291  -18.5131
            31  O6a O    14.2125  -14.4619
            32  O6a O    11.8601  -14.4494
BOND        35
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 2
            27   25  28 1
            28   26  29 1
            29   27  30 1
            30   28  31 1
            31   28  32 2
            32    5   9 1
            33   11  15 1
            34   12  13 1
            35   29  30 2
///
ENTRY       C03294                      Compound
NAME        N-Formylmethionyl-tRNA
FORMULA     C21H30N6O12PSR(C5H8O6PR)n
REACTION    R03940
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      2.1.2.9
DBLINKS     PubChem: 6151
            ChEBI: 17119
ATOM        55
            1   C1c C    31.8389  -28.5274
            2   C7a C    30.7871  -27.8386
            3   C1b C    32.9657  -27.8978
            4   N1b N    31.8764  -29.8240
            5   O6a O    29.6603  -28.4681
            6   C1b C    34.0765  -28.5595
            7   S2a S    35.2034  -27.9301
            8   C1a C    36.3034  -28.5918
            9   O7a O    30.7824  -26.5459
            10  N4y N    31.6055  -23.9922
            11  C8y C    32.5928  -24.6756
            12  C8x C    32.0508  -22.7008
            13  C8y C    33.7304  -23.8362
            14  N5x N    32.7162  -25.9884
            15  N5x N    33.3871  -22.7063
            16  C8y C    34.8895  -24.3473
            17  C8x C    33.9397  -26.5318
            18  N5x N    35.0397  -25.7248
            19  N1a N    35.9090  -23.5834
            20  C1y C    24.5491  -20.2258
            21  C1y C    24.1575  -19.0420
            22  C1y C    25.8101  -20.2258
            23  O2b O    23.6637  -21.8453
            24  O2x O    25.1556  -18.3103
            25  C1b C    23.5565  -17.7776
            26  C1y C    26.1750  -19.0582
            27  O1a O    26.5507  -21.2265
            28  P1b P    23.6637  -23.0989
            29  O2b O    22.3169  -17.7776
            30  R   R    27.3662  -18.6815
            31  O2b O    26.1482  -23.1097
            32  O1c O    23.6637  -24.3366
            33  O1c O    22.4295  -23.0989
            34  P1b P    20.2509  -17.7776
            35  C1b C    27.5433  -23.1097
            36  O2b O    20.2509  -16.5348
            37  O1c O    20.2509  -19.0259
            38  O1c O    19.0115  -17.7776
            39  C1y C    28.3913  -24.3579
            40  C1y C    20.2509  -15.2918
            41  C1y C    28.7775  -25.5418
            42  O2x O    29.3892  -23.6316
            43  C1y C    19.8647  -14.1027
            44  C1y C    21.5173  -15.2918
            45  C1y C    30.0493  -25.5418
            46  O1a O    28.0864  -26.6267
            47  C1y C    30.4035  -24.3742
            48  O2x O    20.8627  -13.3844
            49  C1b C    19.2743  -12.9163
            50  C1y C    21.8822  -14.1189
            51  O1a O    22.2579  -16.2926
            52  O1a O    18.0401  -12.9163
            53  R   R    23.0735  -13.7475
            54  C4a C    33.0888  -30.5240
            55  O4a O    33.0888  -31.9240
BOND        59
            1    13  16 1
            2    14  17 2
            3    16  18 2
            4    16  19 1
            5    13  15 1
            6    17  18 1
            7     1   3 1
            8     1   4 1 #Down
            9     2   5 2
            10    2   9 1
            11    3   6 1
            12    6   7 1
            13    7   8 1
            14    1   2 1
            15   10  11 1
            16   10  12 1
            17   11  13 2
            18   11  14 1
            19   12  15 2
            20   20  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   25  29 1
            29   26  30 1 #Up
            30   28  31 1
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   31  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 2
            38   39  35 1 #Up
            39   40  36 1 #Down
            40   39  41 1
            41   39  42 1
            42   40  43 1
            43   40  44 1
            44   41  45 1
            45   41  46 1 #Down
            46   42  47 1
            47   43  48 1
            48   43  49 1 #Up
            49   44  50 1
            50   44  51 1 #Down
            51   45   9 1 #Down
            52   47  10 1 #Up
            53   49  52 1
            54   50  53 1 #Up
            55   24  26 1
            56   45  47 1
            57   48  50 1
            58    4  54 1
            59   54  55 2
BRACKET     1    21.1400  -18.3400   21.1400  -17.0100
            1    24.7800  -22.2600   24.7800  -23.7300
            1  n
  ORIGINAL  1   20  21  22  23  24  25  26  27  28  29  30  32  33
  REPEAT    1
///
ENTRY       C03296                      Compound
NAME        N2-Succinyl-L-arginine;
            (2S)-2-(3-Carboxypropanoylamino)-5-
            (diaminomethylideneamino)pentanoic acid
FORMULA     C10H18N4O5
MASS        274.1277
REACTION    R00832 R04189
PATHWAY     ko00330  Arginine and proline metabolism
ENZYME      2.3.1.109       3.5.3.23
DBLINKS     PubChem: 6152
            ChEBI: 17705
            PDB-CCD: SUG
            3DMET: B00575
            NIKKAJI: J2.741.529F
ATOM        19
            1   C1c C    29.3682  -23.7800
            2   N1b N    29.4254  -25.4989
            3   C1b C    28.2223  -23.0098
            4   C6a C    30.6604  -23.3216
            5   C5a C    29.4318  -26.8866
            6   C1b C    26.9173  -23.4745
            7   O6a O    31.7935  -24.1238
            8   O6a O    30.6604  -21.9532
            9   C1b C    28.2351  -27.5740
            10  O5a O    30.6287  -27.5803
            11  C1b C    25.7588  -22.7361
            12  C1b C    27.0320  -26.8866
            13  N1b N    24.5494  -23.3790
            14  C6a C    25.8352  -27.5740
            15  C2c C    23.3589  -22.6597
            16  O6a O    25.8415  -28.9617
            17  O6a O    24.6384  -26.8801
            18  N1a N    22.1750  -23.2963
            19  N2a N    23.3781  -21.2402
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   15  19 2
///
ENTRY       C03297                      Compound
NAME        N3-Acetylgentamicin C;
            3-N-Acetylgentamicin C;
            N3'-Acetylgentamicin C
FORMULA     C21H39N5O8(R1)(R2)
REACTION    R03767
ENZYME      2.3.1.60        2.3.1.81
DBLINKS     PubChem: 6153
ATOM        36
            1   C1x C    21.9545  -19.9156
            2   C1z C    21.9545  -21.3134
            3   C1y C    23.1649  -22.0123
            4   C1y C    24.3755  -21.3134
            5   C1y C    24.3755  -19.9156
            6   O2x O    23.1649  -19.2168
            7   O2a O    25.6046  -19.2058
            8   C1y C    26.8151  -18.5069
            9   C1y C    28.0539  -19.2223
            10  C1x C    29.2645  -18.5235
            11  C1y C    29.2647  -17.1257
            12  C1y C    28.0259  -16.4104
            13  C1y C    26.8153  -17.1091
            14  O1a O    25.6046  -22.0233
            15  C1a C    21.5928  -22.6635
            16  O1a O    20.5567  -21.3134
            17  N1b N    23.1649  -23.4099
            18  C1a C    21.9377  -24.1186
            19  N1a N    28.0537  -20.6144
            20  O1a O    25.6332  -16.4263
            21  N1b N    30.4986  -16.4133
            22  O2a O    28.0261  -14.8835
            23  C1y C    29.5932  -13.9710
            24  O2x O    30.7898  -14.6623
            25  C1y C    32.0005  -13.9637
            26  C1x C    32.0008  -12.5660
            27  C1x C    30.8042  -11.8747
            28  C1y C    29.5935  -12.5732
            29  C1c C    33.2294  -14.6736
            30  Z   R#   34.4232  -13.9846
            31  N1b N    33.2291  -16.0710
            32  Z   R#   34.4229  -16.7607
            33  N1a N    28.3694  -11.8660
            34  C5a C    31.7122  -17.1139
            35  C1a C    31.7441  -18.4796
            36  O5a O    32.3546  -16.4616
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    4  14 1 #Down
            16    2  15 1 #Down
            17    2  16 1 #Up
            18    3  17 1 #Up
            19   17  18 1
            20    9  19 1 #Up
            21   13  20 1 #Up
            22   11  21 1 #Up
            23   12  22 1 #Down
            24   23  22 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   25  29 1
            32   29  30 1 #Up
            33   29  31 1
            34   31  32 1
            35   28  33 1 #Down
            36   21  34 1
            37   34  35 1
            38   34  36 2
///
ENTRY       C03298                      Compound
NAME        Nalpha-Methylhistidine;
            N-Methyl-L-histidine
FORMULA     C7H11N3O2
MASS        169.0851
DBLINKS     CAS: 24886-03-1
            PubChem: 6154
            ChEBI: 50601
            NIKKAJI: J286.413D
ATOM        12
            1   C8y C    12.1482   -8.9384
            2   C1b C    11.4447   -8.5349
            3   C8x C    12.1482   -9.6763
            4   N5x N    13.4309   -8.9384
            5   C1c C    10.7378   -8.9384
            6   N4x N    12.7861  -10.0453
            7   C8x C    13.4309   -9.6763
            8   C6a C    10.0378   -8.5349
            9   N1b N    10.7378   -9.7522
            10  O6a O     9.3309   -8.9384
            11  O6a O    10.0378   -7.7177
            12  C1a C    10.0233  -10.1647
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1 #Down
            9     8  10 1
            10    8  11 2
            11    6   7 1
            12    9  12 1
///
ENTRY       C03299                      Compound
NAME        O-Decanoyl-L-carnitine
FORMULA     C17H33NO4
MASS        315.241
REMARK
DBLINKS     PubChem: 6155
            LIPIDMAPS: LMFA07070006
            3DMET: B01648
            NIKKAJI: J576.143C
ATOM        22
            1   C1c C    27.5676  -16.1828
            2   O7a O    26.3601  -16.8826
            3   C1b C    28.7810  -16.8769
            4   C1b C    27.5676  -14.7885
            5   C7a C    25.1584  -16.1944
            6   N1d N    28.7866  -18.2709 #+
            7   C6a C    28.7692  -14.0827
            8   C1b C    23.9509  -16.8885
            9   O6a O    25.1526  -14.7944
            10  C1a C    30.0638  -18.8956
            11  C1a C    27.5793  -18.9709
            12  C1a C    29.2096  -19.7175
            13  O7a O    29.9825  -14.7768 #-
            14  O6a O    28.7692  -12.6884
            15  C1b C    22.7493  -16.2002
            16  C1b C    21.5417  -16.9002
            17  C1b C    20.3342  -16.2059
            18  C1b C    19.1326  -16.9059
            19  C1b C    17.9251  -16.2118
            20  C1b C    16.7176  -16.9118
            21  C1b C    15.5158  -16.2236
            22  C1a C    14.3083  -16.9176
BOND        21
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    8  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
///
ENTRY       C03300                      Compound
NAME        O-beta-D-Xylosylzeatin;
            O-beta-D-Xyloxylzeatin
FORMULA     C15H21N5O5
MASS        351.1543
REACTION    R02119
PATHWAY     ko00908  Zeatin biosynthesis
ENZYME      2.4.2.40
DBLINKS     PubChem: 6156
            ChEBI: 17438
            3DMET: B01649
            NIKKAJI: J1.510.395G
ATOM        25
            1   C8y C    34.0900  -23.5200
            2   C8y C    34.0900  -24.9200
            3   C8y C    35.2800  -22.8200
            4   N5x N    32.7600  -23.1000
            5   N4x N    32.7600  -25.3400
            6   N5x N    35.2800  -25.6200
            7   N5x N    36.5400  -23.5200
            8   N1b N    35.2800  -21.4200
            9   C8x C    31.9200  -24.2200
            10  C8x C    36.5400  -24.9200
            11  C1b C    34.0900  -20.7200
            12  C2b C    34.0900  -19.3200
            13  C2c C    32.9000  -18.6200
            14  C1a C    31.8500  -19.1100
            15  C1b C    32.9000  -17.2200
            16  O2a O    31.7100  -16.5200
            17  C1y C    29.6800  -17.4300
            18  C1y C    29.6800  -18.8300
            19  O2x O    28.4200  -16.7300
            20  C1y C    28.4200  -19.5300
            21  O1a O    30.6600  -19.7400
            22  C1x C    27.2300  -17.4300
            23  C1y C    27.2300  -18.8300
            24  O1a O    28.4200  -20.9300
            25  O1a O    26.0400  -19.5300
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15    5   9 1
            16    7  10 1
            17   15  16 1
            18   17  16 1 #Up
            19   17  18 1
            20   17  19 1
            21   18  20 1
            22   18  21 1 #Down
            23   19  22 1
            24   20  23 1
            25   20  24 1 #Up
            26   23  25 1 #Down
            27   22  23 1
///
ENTRY       C03302                      Compound
NAME        Oxidized putidaredoxin
REACTION    R03818
ENZYME      1.14.15.1
DBLINKS     PubChem: 6157
///
ENTRY       C03303                      Compound
NAME        Peptidylamidoglycolate;
            Peptidyl(2-hydroxyglycine)
FORMULA     C4H7N2O4R(C2H2NOR)n
REACTION    R03874 R03912
ENZYME      1.14.17.3       4.3.2.5
DBLINKS     PubChem: 6158
ATOM        16
            1   N1a N    20.7200  -22.3300
            2   C1c C    21.9100  -21.6300
            3   C5a C    23.1700  -22.3300
            4   N1b N    24.3600  -21.6300
            5   C1c C    25.9700  -22.3300
            6   C5a C    27.1600  -21.6300
            7   N1b N    28.4200  -22.3300
            8   C1c C    29.6100  -21.6300
            9   C6a C    30.8000  -22.3300
            10  O6a O    32.0600  -21.6300
            11  O6a O    30.8000  -23.7300
            12  O5a O    27.1600  -20.2300
            13  R   R    25.9700  -23.7300
            14  R   R    21.8928  -20.2301
            15  O5a O    23.1872  -23.7299
            16  O1a O    29.6100  -20.2300
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    6  12 2
            12    5  13 1 #Down
            13    2  14 1 #Up
            14    3  15 2
            15    8  16 1
BRACKET     1    22.6800  -23.0300   22.6800  -20.8600
            1    26.3200  -20.7900   26.3200  -23.0300
            1  n
  ORIGINAL  1    3   4   5  13  15
  REPEAT    1
///
ENTRY       C03304                      Compound
NAME        Poliovirus polyprotein
DBLINKS     PubChem: 6159
///
ENTRY       C03305                      Compound
NAME        Prolyl-2-naphthylamide
FORMULA     C15H16N2O
MASS        240.1263
DBLINKS     PubChem: 6160
            NIKKAJI: J2.741.530J
ATOM        18
            1   C8y C    16.3766  -14.9678
            2   C8y C    16.3766  -13.5911
            3   C8x C    17.5900  -15.6655
            4   C8x C    15.1823  -15.6719
            5   C8x C    17.5774  -12.8870
            6   C8x C    15.1823  -12.9058
            7   C8x C    18.7332  -14.9363
            8   C8x C    13.9940  -14.9678
            9   C8y C    18.7843  -13.5785
            10  C8x C    13.9940  -13.5911
            11  N1b N    20.3998  -12.7235
            12  C5a C    21.5817  -13.4024
            13  C1y C    21.5881  -14.7162
            14  O5a O    22.8139  -12.7235
            15  C1x C    22.6693  -15.5587
            16  N1x N    20.4440  -15.3576
            17  C1x C    22.2229  -16.7971
            18  C1x C    20.8399  -16.7845
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18    7   9 2
            19    8  10 1
            20   17  18 1
///
ENTRY       C03306                      Compound
NAME        Protein L-isoaspartate
FORMULA     C5H6N2O4R2
REACTION    R04190
ENZYME      2.1.1.77
DBLINKS     PubChem: 6161
ATOM        13
            1   C1c C    25.9698  -22.1518
            2   C6a C    24.7231  -22.7873
            3   C1b C    27.2106  -22.7873
            4   N1b N    25.9698  -20.6404
            5   O6a O    23.5359  -22.0514
            6   O6a O    24.7231  -24.1449
            7   C5a C    28.3757  -22.0281
            8   C5a C    24.7651  -19.9463
            9   O5a O    28.3933  -20.6404
            10  O5a O    23.5533  -20.6461
            11  R   R    24.7651  -18.5412
            12  N1b N    29.5833  -22.6977
            13  R   R    30.7716  -21.9826
BOND        12
            1     1   3 1
            2     1   4 1 #Up
            3     2   5 1
            4     2   6 2
            5     3   7 1
            6     4   8 1
            7     7   9 2
            8     8  10 2
            9     8  11 1
            10    7  12 1
            11    1   2 1
            12   12  13 1
///
ENTRY       C03309                      Compound
NAME        Strictosidine aglycone
FORMULA     C21H24N2O4
MASS        368.1736
REMARK
REACTION    R03820 R05844
PATHWAY     ko00901  Indole alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      3.2.1.105
DBLINKS     CAS: 85925-13-9
            PubChem: 6162
            ChEBI: 17096
            3DMET: B01650
            NIKKAJI: J2.741.534B
ATOM        27
            1   C1y C     9.6875   -5.3833
            2   N1x N    10.3915   -4.9779
            3   C1x C    10.3909   -4.1711
            4   C1x C     9.6944   -3.7663
            5   C1y C    10.3870   -7.9578
            6   C1y C    10.3870   -7.1682
            7   C1y C    11.0626   -8.3598
            8   C2b C     9.7070   -8.3495
            9   C2y C    11.0626   -6.7732
            10  C1b C     9.6904   -6.7648
            11  O1a O    11.0669   -9.1658
            12  O2x O    11.7495   -7.9578
            13  C2a C     9.0306   -7.9509
            14  C2x C    11.7495   -7.1682
            15  C7a C    11.0592   -5.9940
            16  O7a O    11.7391   -5.6030
            17  O6a O    10.3801   -5.6065
            18  C1a C    12.4155   -5.9940
            19  C8y C     8.9869   -4.9729
            20  C8y C     8.9939   -4.1642
            21  N4x N     8.2882   -5.3776
            22  C8y C     7.5883   -4.9608
            23  C8y C     7.5993   -4.1545
            24  C8x C     6.9092   -3.7439
            25  C8x C     6.2040   -4.1355
            26  C8x C     6.1931   -4.9460
            27  C8x C     6.8873   -5.3566
BOND        30
            1     5   8 1
            2     6   9 1
            3     6  10 1
            4     7  11 1 #Up
            5     7  12 1
            6     8  13 2
            7     9  14 2
            8     9  15 1
            9    15  16 1
            10   15  17 2
            11   16  18 1
            12   12  14 1
            13   10   1 1
            14   19  20 2
            15   20   4 1
            16    3   4 1
            17   22  21 1
            18   21  19 1
            19   20  23 1
            20    1  19 1
            21    1   2 1
            22    2   3 1
            23    5   6 1
            24    5   7 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   27  22 1
///
ENTRY       C03310                      Compound
NAME        Supercoiled plasma DNA
DBLINKS     PubChem: 6163
///
ENTRY       C03311                      Compound
NAME        Thien-2-ylacetonitrile
FORMULA     C6H5NS
MASS        123.0143
DBLINKS     PubChem: 6164
            NIKKAJI: J25.372C
ATOM        8
            1   C8y C    -0.0828    0.1414
            2   C1b C     0.5690    0.5138
            3   C8x C    -0.0828   -0.6103
            4   S2x S    -0.7310    0.5207
            5   C3b C     1.2172    0.1379
            6   C8x C    -1.3759   -0.6103
            7   C8x C    -1.3759    0.1414
            8   N3a N     1.8655   -0.2379
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 3
            8     6   7 2
///
ENTRY       C03312                      Compound
NAME        Urate D-ribonucleotide
FORMULA     C10H13N4O10P
MASS        380.0369
ENZYME      2.4.2.16
DBLINKS     PubChem: 6165
            ChEBI: 17145
            NIKKAJI: J903.729B
ATOM        25
            1   N4y N    19.3758  -14.4165
            2   C8y C    21.6977  -14.4165
            3   C1y C    18.0962  -16.2204
            4   C8y C    19.3758  -13.0759
            5   C8y C    21.6977  -13.0759
            6   N4x N    22.8616  -15.0931
            7   O2x O    17.0174  -15.4465
            8   C1y C    17.6877  -17.4879
            9   N4x N    20.5397  -12.3994
            10  O5x O    18.3001  -12.4116
            11  C8y C    22.8616  -12.4116
            12  C8y C    24.0073  -14.4165
            13  C1y C    15.9571  -16.2204
            14  C1y C    16.3593  -17.4879
            15  O1a O    18.3978  -18.5604
            16  N4x N    24.0073  -13.0759
            17  O5x O    22.8616  -11.1591
            18  O5x O    25.2290  -15.1447
            19  C1b C    14.6956  -15.8060
            20  O1a O    15.5732  -18.5544
            21  O2b O    14.4275  -14.5079
            22  P1b P    13.0929  -14.5019
            23  O1c O    11.7704  -14.5019
            24  O1c O    13.0929  -13.1795
            25  O1c O    13.0868  -15.8304
BOND        27
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 2
            18   13  19 1 #Up
            19   14  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25    5   9 1
            26   12  16 1
            27   13  14 1
///
ENTRY       C03313                      Compound
NAME        Phylloquinol;
            Vitamin K1 hydroquinone;
            Phytonadiol
FORMULA     C31H48O2
MASS        452.3654
REACTION    R03816 R05144
ENZYME      1.6.5.-         2.1.1.-         6.4.-.-
DBLINKS     CAS: 572-96-3
            PubChem: 6166
            ChEBI: 28433
            NIKKAJI: J188.437I
ATOM        33
            1   C8y C     8.7625  -14.1360
            2   C8y C     8.7625  -15.5433
            3   C8y C     9.9862  -13.4153
            4   C8x C     7.5457  -13.4358
            5   C8y C     9.9998  -16.2502
            6   C8x C     7.5457  -16.2569
            7   C8y C    11.2166  -14.1224
            8   O1a O     9.9795  -12.0216
            9   C8x C     6.3356  -14.1360
            10  C8y C    11.1963  -15.6180
            11  O1a O     9.9931  -17.6439
            12  C8x C     6.3356  -15.5433
            13  C1b C    12.4200  -13.4222
            14  C1a C    12.4336  -16.2433
            15  C2b C    13.6368  -14.1155
            16  C2c C    14.8402  -13.4086
            17  C1b C    16.0502  -14.1019
            18  C1a C    14.8333  -12.0149
            19  C1b C    17.2534  -13.4019
            20  C1b C    18.4635  -14.0952
            21  C1c C    19.6669  -13.3883
            22  C1b C    20.8768  -14.0816
            23  C1a C    19.6600  -11.9946
            24  C1b C    22.0802  -13.3814
            25  C1b C    23.2903  -14.0680
            26  C1c C    24.5003  -13.3678
            27  C1b C    25.7104  -14.0611
            28  C1a C    24.4934  -11.9741
            29  C1b C    26.9136  -13.3610
            30  C1b C    28.1237  -14.0475
            31  C1c C    29.3271  -13.3474
            32  C1a C    30.5372  -14.0408
            33  C1a C    29.3202  -11.9538
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1 #Down
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1 #Down
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 1
            33    7  10 1
            34    9  12 1
///
ENTRY       C03314                      Compound
NAME        Xanthine-8-carboxylate
FORMULA     C6H4N4O4
MASS        196.0233
REACTION    R04154
ENZYME      5.5.1.3
DBLINKS     PubChem: 6167
            ChEBI: 30881
            3DMET: B00576
            NIKKAJI: J2.741.545H
ATOM        14
            1   C8y C    17.8555  -14.1142
            2   C8y C    17.8555  -15.4553
            3   N4x N    20.1778  -14.1142
            4   C8y C    16.6973  -13.4499
            5   N5x N    19.0197  -16.1318
            6   N4x N    16.6973  -16.1318
            7   C8y C    20.1778  -15.4553
            8   N4x N    15.5454  -14.1142
            9   O5x O    16.7613  -12.1972
            10  C8y C    15.5454  -15.4553
            11  C6a C    21.3298  -16.1196
            12  O5x O    14.3934  -16.1136
            13  O6a O    21.3238  -17.5823
            14  O6a O    22.4697  -15.4491
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    7  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 2
            14    5   7 2
            15    8  10 1
///
ENTRY       C03315                      Compound
NAME        [Dinitrogen reductase]
FORMULA     C7H13N5O2R2
COMMENT     Dinitrogen reductase(ec 1.18.6.1) is inactivated by ADP-ribosylation
            see [CPD:C01253]
REACTION    R03446 R03447
ENZYME      2.4.2.37        3.2.2.24
DBLINKS     PubChem: 6168
ATOM        16
            1   C1c C    25.9251  -21.3508
            2   C1b C    27.1127  -22.0437
            3   C5a C    24.7374  -22.0320
            4   N1b N    25.9309  -19.9827
            5   C1b C    28.4051  -21.5838
            6   N1b N    22.9792  -21.4847
            7   O5a O    24.7317  -23.4001
            8   C5a C    24.7491  -19.2841
            9   C1b C    29.2610  -22.6316
            10  R   R    21.7916  -22.1659
            11  O5a O    23.5615  -19.9711
            12  R   R    24.7550  -17.9159
            13  N1b N    30.6059  -22.4046
            14  C2c C    31.2696  -23.6098
            15  N1a N    32.5910  -23.6446
            16  N2a N    30.5476  -24.8206
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
///
ENTRY       C03317                      Compound
NAME        alpha-Amino acid ester
FORMULA     C2H3NO2R2
REACTION    R04191
ENZYME      3.1.1.43
DBLINKS     PubChem: 6169
            ChEBI: 46874
ATOM        7
            1   C7a C    -0.1897    0.3310
            2   C1c C    -0.1897   -0.4448
            3   O7a O     0.4759    0.7172
            4   O6a O    -0.8621    0.7172
            5   N1a N    -0.8621   -0.8276
            6   R   R     0.4759   -0.8276
            7   R   R     1.1414    0.3345
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
///
ENTRY       C03318                      Compound
NAME        alpha-Tubulin L-lysine
FORMULA     C7H13N3O2R2
REACTION    R04192
ENZYME      2.3.1.108
DBLINKS     PubChem: 6170
ATOM        14
            1   C1c C    25.9751  -22.0388
            2   C5a C    24.7646  -22.7405
            3   N1b N    25.9751  -20.6412
            4   C1b C    27.1854  -22.7405
            5   N1b N    23.5481  -22.0388
            6   O5a O    24.7646  -24.1382
            7   C5a C    24.7646  -19.9395
            8   C1b C    28.3959  -22.0388
            9   R   R    22.3376  -22.7405
            10  O5a O    23.5481  -20.6412
            11  R   R    24.7646  -18.5419
            12  C1b C    29.6064  -22.7405
            13  C1b C    30.8228  -22.0388
            14  N1a N    32.0333  -22.7405
BOND        13
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
///
ENTRY       C03319                      Compound
NAME        dTDP-6-deoxy-L-mannose;
            dTDP-L-rhamnose
FORMULA     C16H26N2O15P2
MASS        548.0808
REACTION    R02777 R05516 R06750 R08857 R08935
PATHWAY     ko00401  Novobiocin biosynthesis
            ko00521  Streptomycin biosynthesis
            ko00523  Polyketide sugar unit biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.133       1.1.1.-         2.4.2.-
DBLINKS     PubChem: 6171
            ChEBI: 15774
            KNApSAcK: C00007662
            PDB-CCD: TRH
            3DMET: B04888
            NIKKAJI: J818.234E
ATOM        35
            1   C1y C    27.9804  -16.9550
            2   N4y N    28.6942  -14.9072
            3   O2x O    26.8512  -16.1534
            4   C1x C    27.5475  -18.2713
            5   C8y C    27.5124  -14.2051
            6   C8x C    29.9170  -14.2051
            7   C1y C    25.7512  -16.9550
            8   C1y C    26.1608  -18.2713
            9   N4x N    27.5124  -12.8125
            10  O5x O    26.3130  -14.8838
            11  C8y C    29.9170  -12.8125
            12  C1b C    24.4406  -16.5279
            13  O1a O    25.3535  -19.3773
            14  C8y C    28.7059  -12.1164
            15  C1a C    31.0990  -12.1164
            16  O2b O    23.4109  -17.4464
            17  O5x O    28.6942  -10.7473
            18  P1b P    22.0301  -17.4347
            19  O2c O    20.6552  -17.4347
            20  O1c O    22.0301  -16.0656
            21  O1c O    22.0301  -18.8155
            22  P1b P    19.2801  -17.4347
            23  O2b O    17.9053  -17.4464
            24  O1c O    19.2801  -16.0656
            25  O1c O    19.2801  -18.8155
            26  C1y C    16.7058  -18.1251
            27  C1y C    16.7058  -19.5059
            28  O2x O    15.5064  -17.4464
            29  C1y C    15.5064  -20.1963
            30  O1a O    17.9053  -20.1963
            31  C1y C    14.3129  -18.1251
            32  C1y C    14.3129  -19.5059
            33  O1a O    15.5064  -21.5713
            34  C1a C    13.1369  -17.4464
            35  O1a O    13.1369  -20.1963
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Down
            33   31  34 1 #Down
            34   32  35 1 #Up
            35    7   8 1
            36   11  14 1
            37   31  32 1
///
ENTRY       C03323                      Compound
NAME        (2,1-beta-D-Fructosyl)n;
            (2,1-beta-D-Fructosyl)n+1;
            Inulin;
            (1,2-beta-D-Fructosyl)n;
            (1,2-beta-D-Fructosyl)m;
            (1,2-beta-D-Fructosyl)n+1;
            (1,2-beta-D-Fructosyl)m-1
FORMULA     C6H12O6(C6H10O5)n
REMARK      Same as: D00171 G10497
REACTION    R04193 R04194
ENZYME      2.4.1.9         2.4.1.100
DBLINKS     CAS: 9005-80-5
            PubChem: 6172
            ChEBI: 15443
            NIKKAJI: J44.405G
ATOM        23
            1   C1z C     5.4189   -7.3020
            2   O2a O     6.0051   -6.7262
            3   O2x O     4.7430   -6.8158
            4   C1y C     5.1637   -8.0883
            5   C1b C     6.2492   -7.7089
            6   C1b C     6.4568   -5.6055
            7   C1y C     4.0706   -7.3020
            8   C1y C     4.3292   -8.0883
            9   O1a O     5.6464   -8.7607
            10  O1a O     6.2492   -8.5365
            11  C1z C     6.0982   -4.8641
            12  C1b C     3.2809   -7.0503
            13  O1a O     3.8430   -8.7607
            14  O2x O     5.8154   -4.0848
            15  C1y C     5.4430   -5.3745
            16  O1a O     6.9085   -4.7193
            17  O1a O     2.6706   -7.6020
            18  C1y C     4.9844   -4.1055
            19  C1y C     4.7533   -4.9055
            20  O1a O     5.4637   -6.2020
            21  C1b C     4.4740   -3.4538
            22  O1a O     3.9740   -5.1882
            23  O1a O     3.6568   -3.5710
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10   11   6 1 #Down
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   11  14 1
            14   11  15 1
            15   11  16 1 #Up
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   18  21 1 #Up
            21   19  22 1 #Down
            22   21  23 1
            23    7   8 1
            24   18  19 1
BRACKET     1     6.5200   -3.9300    7.4500   -3.9300
            1     6.7400   -6.3000    5.8000   -6.3000
            1  n
  ORIGINAL  1    6  11  14  15  16  18  19  20  21  22  23
  REPEAT    1
///
ENTRY       C03325                      Compound
NAME        (6S)-Hydroxyhyoscyamine;
            (6S)-6-Hydroxyhyoscyamine
FORMULA     C17H23NO4
MASS        305.1627
REMARK
REACTION    R03737 R03812
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.11      1.14.11.14
DBLINKS     PubChem: 6173
            ChEBI: 15645
            3DMET: B04889
            NIKKAJI: J33.369G
ATOM        22
            1   C1y C    28.2415  -17.8841
            2   O7a O    29.2966  -18.8096
            3   C7a C    30.5286  -18.8038
            4   C1c C    31.1358  -17.7309
            5   O6a O    31.1180  -19.8824
            6   C8y C    32.3796  -17.7250
            7   C1b C    30.5168  -16.6639
            8   C8x C    32.9984  -18.7978
            9   C8x C    32.9868  -16.6521
            10  O1a O    31.1298  -15.5912
            11  C8x C    34.2363  -18.8620
            12  C8x C    34.2186  -16.6463
            13  C8x C    34.8435  -17.7191
            14  C1y C    25.2765  -15.9683
            15  N1y N    24.0151  -15.4379
            16  C1x C    27.2925  -15.9565
            17  C1x C    24.1625  -17.0706
            18  C1y C    25.2707  -17.2415
            19  C1y C    24.1625  -17.8899
            20  C1x C    27.1333  -17.2415
            21  C1a C    24.0056  -14.0261
            22  O1a O    22.7948  -17.5162
BOND        24
            1     7  10 1
            2     8  11 1
            3     9  12 2
            4    11  13 2
            5    12  13 1
            6     1   2 1 #Down
            7     2   3 1
            8     3   4 1
            9     3   5 2
            10    4   6 1
            11    4   7 1
            12    6   8 2
            13   14  15 1
            14   14  16 1
            15   14  17 1
            16   15  18 1
            17   16   1 1
            18   17  19 1
            19   18  20 1
            20   18  19 1
            21    1  20 1
            22   15  21 1
            23    6   9 1
            24   19  22 1
///
ENTRY       C03326                      Compound
NAME        (Ac)2-L-Lys-D-Ala-D-Ala;
            (Ac)2-L-lysyl-D-alanyl-D-alanine
FORMULA     C16H28N4O6
MASS        372.2009
DBLINKS     PubChem: 6174
            NIKKAJI: J523.160D
ATOM        26
            1   C1c C    17.1448  -14.6332
            2   C5a C    18.3991  -14.1907
            3   C1b C    16.0503  -13.8831
            4   N1b N    17.1940  -16.0929
            5   N1b N    19.3399  -14.8485
            6   O5a O    18.3991  -12.8747
            7   C1b C    14.7835  -14.3381
            8   C5a C    16.0626  -16.8062
            9   C1c C    21.0678  -14.0614
            10  C1b C    13.9350  -13.3112
            11  C1a C    16.0109  -18.1837
            12  O5a O    14.8819  -16.1790
            13  C5a C    22.1192  -14.9161
            14  C1a C    21.0739  -12.6594
            15  C1b C    12.6991  -13.7540
            16  N1b N    22.1192  -16.4596
            17  O5a O    23.2569  -14.2151
            18  N1b N    11.8505  -12.7395
            19  C1c C    23.8901  -17.2159
            20  C5a C    12.3055  -11.4850
            21  C6a C    23.8964  -18.6487
            22  C1a C    25.1692  -16.4411
            23  C1a C    11.6415  -10.3043
            24  O5a O    13.7259  -11.1100
            25  O6a O    22.8510  -19.3188
            26  O6a O    25.0831  -19.2573
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   19  16 1 #Down
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 2
///
ENTRY       C03328                      Compound
NAME        (R)-2-(n-Propyl)-malate
FORMULA     C7H12O5
MASS        176.0685
DBLINKS     PubChem: 6175
            ChEBI: 27567
            NIKKAJI: J2.023.769D
ATOM        12
            1   C1d C    19.0156  -13.7241
            2   C1b C    17.8044  -14.4200
            3   C1b C    19.0092  -15.1159
            4   C6a C    20.2335  -14.4200
            5   O1a O    19.0285  -12.3196
            6   C6a C    16.5930  -13.7241
            7   C1b C    17.7915  -15.8117
            8   O6a O    20.2335  -15.8246
            9   O6a O    21.4447  -13.7241
            10  O6a O    16.5930  -12.3196
            11  O6a O    15.3816  -14.4264
            12  C1a C    17.7850  -17.2099
BOND        11
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
///
ENTRY       C03329                      Compound
NAME        (S)-Canadine;
            (S)-Tetrahydroberberine;
            (13aS)-5,8,13,13a-Tetrahydro-9,10-dimethoxy-6H-benzo[g]-1,3-
            benzodioxolo[5,6-a]quinolizine
FORMULA     C20H21NO4
MASS        339.1471
REMARK
COMMENT     (-)-form
REACTION    R02880 R04400 R08789
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.3.8         1.14.21.5       2.1.1.122
DBLINKS     CAS: 5096-57-1
            PubChem: 6176
            ChEBI: 16592
            KNApSAcK: C00028005
            3DMET: B01651
            NIKKAJI: J71.178K
ATOM        25
            1   C1y C    -0.2552    0.2655
            2   C8y C    -0.9793    0.6655
            3   N1y N     0.4586    0.6828
            4   C1x C    -0.2517   -0.5552
            5   C8y C    -0.9862    1.4966
            6   C8x C    -1.6897    0.2379
            7   C1x C     1.1759    0.2793
            8   C1x C     0.4483    1.5103
            9   C8y C     0.4724   -0.9655
            10  C8x C    -1.7138    1.9035
            11  C1x C    -0.2724    1.9207
            12  C8y C    -2.4172    0.6414
            13  C8y C     1.1828   -0.5448
            14  C8x C     0.4759   -1.7897
            15  C8y C    -2.4310    1.4724
            16  O2x O    -3.2034    0.3724
            17  C8y C     1.9000   -0.9552
            18  C8x C     1.1966   -2.1931
            19  O2x O    -3.2241    1.7207
            20  C1x C    -3.7034    1.0379
            21  C8y C     1.9069   -1.7793
            22  O2a O     2.6138   -0.5310
            23  O2a O     2.6241   -2.1897
            24  C1a C     3.3310   -0.9379
            25  C1a C     3.3448   -1.7724
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25    8  11 1
            26    9  13 2
            27   12  15 2
            28   18  21 1
            29   19  20 1
///
ENTRY       C03330                      Compound
NAME        (Ubiquitin)n-calmodulin
REACTION    R05193
ENZYME      6.3.2.21
DBLINKS     PubChem: 6177
///
ENTRY       C03336                      Compound
NAME        17alpha-Hydroxysteroid
REACTION    R02131
ENZYME      1.14.99.9
DBLINKS     PubChem: 6180
            ChEBI: 35342
///
ENTRY       C03338                      Compound
NAME        2,3,5-Trihydroxytoluene
FORMULA     C7H8O3
MASS        140.0473
REACTION    R02830
ENZYME      1.14.13.6
DBLINKS     PubChem: 6181
            ChEBI: 17185
            3DMET: B00577
            NIKKAJI: J116.756A
ATOM        10
            1   C8y C    19.6629  -14.7668
            2   C8y C    18.4403  -14.0690
            3   C8y C    19.6629  -16.1750
            4   O1a O    20.8663  -14.0625
            5   C8x C    17.2369  -14.7668
            6   C1a C    18.4403  -12.6736
            7   C8x C    18.4403  -16.8854
            8   O1a O    20.8728  -16.8663
            9   C8y C    17.2369  -16.1750
            10  O1a O    16.0271  -16.8598
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     9  10 1
            10    7   9 2
///
ENTRY       C03339                      Compound
NAME        2,3-Bisphosphoglycerate;
            Greenwald ester
FORMULA     C3H8O10P2
MASS        265.9593
DBLINKS     PubChem: 6182
            NIKKAJI: J9.360B
ATOM        15
            1   P1b P    -0.6276   -1.2345
            2   O2b O    -0.6138   -0.4448
            3   O1c O    -1.4483   -1.2345
            4   O1c O     0.2034   -1.2483
            5   O1c O    -0.6379   -2.0172
            6   C1c C    -0.6138    0.4069
            7   C6a C    -1.3517    0.8310
            8   C1b C     0.1207    0.8310
            9   O6a O    -2.0897    0.4069
            10  O6a O    -1.3517    1.6828
            11  O2b O     0.8586    0.4069
            12  P1b P     1.6793    0.4069
            13  O1c O     2.5103    0.3931
            14  O1c O     1.6897    1.1966
            15  O1c O     1.6690   -0.3759
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14   12  15 2
///
ENTRY       C03340                      Compound
NAME        L-2,3-Dihydrodipicolinate;
            Dihydrodipicolinic acid;
            Dihydrodipicolinate;
            2,3-Dihydrodipicolinate;
            (S)-2,3-Dihydropyridine-2,6-dicarboxylate
FORMULA     C7H7NO4
MASS        169.0375
REACTION    R02292 R04198 R04199
PATHWAY     ko00300  Lysine biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.26        4.2.1.52
DBLINKS     PubChem: 6183
            ChEBI: 18042
            KNApSAcK: C00007500
            3DMET: B01652
            NIKKAJI: J1.558.475K
ATOM        12
            1   C1y C    17.0344  -14.0956
            2   N2x N    16.3091  -14.5158
            3   C1x C    17.0344  -13.2578
            4   C6a C    17.7452  -14.5055
            5   C2y C    15.5941  -14.0956
            6   C2x C    16.3091  -12.8444
            7   O6a O    17.7452  -15.3322
            8   O6a O    18.4600  -14.0887
            9   C2x C    15.5941  -13.2578
            10  C6a C    14.8798  -14.5055
            11  O6a O    14.1650  -14.0810
            12  O6a O    14.8798  -15.3288
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10   10  11 1
            11   10  12 2
            12    6   9 2
///
ENTRY       C03341                      Compound
NAME        2-Amino-4-oxopentanoic acid;
            2-Amino-4-oxopentanoate
FORMULA     C5H9NO3
MASS        131.0582
REMARK
REACTION    R00399 R04200 R04201
PATHWAY     ko00472  D-Arginine and D-ornithine metabolism
ENZYME      1.4.1.12        2.3.1.-
DBLINKS     PubChem: 6184
            ChEBI: 15914
            LIPIDMAPS: LMFA01060171
            3DMET: B00578
            NIKKAJI: J1.145.297C
ATOM        9
            1   C1c C     5.4070  -11.8645
            2   C1b C     4.7004  -12.2737
            3   C6a C     6.1171  -12.2737
            4   N1a N     5.4070  -11.0461
            5   C5a C     3.9904  -11.8645
            6   O6a O     6.1344  -13.1549
            7   O6a O     6.8195  -11.8611
            8   C1a C     3.2879  -12.2737
            9   O5a O     3.9904  -11.0461
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C03342                      Compound
NAME        2-Dehydro-D-galactonate
FORMULA     C6H10O7
MASS        194.0427
DBLINKS     PubChem: 6185
            ChEBI: 28023
            NIKKAJI: J383.015B
ATOM        13
            1   C1c C    18.4300  -14.0401
            2   C1c C    18.4300  -15.4434
            3   C5a C    18.4300  -12.6433
            4   O1a O    17.0330  -14.0401
            5   C1c C    18.4300  -16.8403
            6   O1a O    17.0330  -15.4434
            7   C6a C    18.4300  -11.2398
            8   O5a O    19.8332  -12.6433
            9   C1b C    18.4300  -18.2436
            10  O1a O    19.8332  -16.8403
            11  O6a O    19.6466  -10.5446
            12  O6a O    17.2197  -10.5446
            13  O1a O    17.2197  -18.9451
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
///
ENTRY       C03343                      Compound
NAME        2-Ethylhexyl phthalate
FORMULA     C16H22O4
MASS        278.1518
REACTION    R04202
ENZYME      3.1.1.60
DBLINKS     PubChem: 6186
            ChEBI: 17243
            NIKKAJI: J28.572B
ATOM        20
            1   C8y C    29.4897  -14.3323
            2   C8y C    29.4550  -12.9233
            3   C8x C    28.2903  -15.0426
            4   C8x C    28.2396  -12.2432
            5   C6a C    30.7134  -12.1630
            6   C8x C    27.0352  -14.3713
            7   C8x C    27.0268  -12.9690
            8   O6a O    31.9377  -12.8452
            9   O6a O    30.7552  -10.7649
            10  C7a C    30.6824  -15.0500
            11  O7a O    31.8949  -14.3500
            12  C1b C    33.1073  -15.0500
            13  C1c C    34.3197  -14.3500
            14  C1b C    35.5322  -15.0500
            15  C1b C    36.7446  -14.3500
            16  C1b C    37.9570  -15.0500
            17  C1a C    39.1695  -14.3500
            18  O6a O    30.6698  -16.4500
            19  C1b C    34.3197  -12.9500
            20  C1a C    35.5173  -12.2585
BOND        20
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6   7 2
            10    1  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   10  18 2
            19   13  19 1
            20   19  20 1
///
ENTRY       C03344                      Compound
NAME        2-Methylacetoacetyl-CoA;
            2-Methyl-3-acetoacetyl-CoA
FORMULA     C26H42N7O18P3S
MASS        865.152
REACTION    R00927 R04203
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.35        1.1.1.178       2.3.1.9         2.3.1.16
DBLINKS     PubChem: 6187
            ChEBI: 15476
            3DMET: B04890
            NIKKAJI: J2.741.588A
ATOM        55
            1   N4y N     0.5034    2.8276
            2   C1y C     0.1931    1.5276
            3   C8y C    -0.8069    2.8276
            4   C8x C     0.5069    3.5862
            5   C1y C    -0.0345    0.8207
            6   O2x O    -0.4276    1.9759
            7   C8y C    -0.8069    3.5862
            8   N5x N    -1.4655    2.4448
            9   N5x N    -0.1517    3.9690
            10  C1y C    -0.8000    0.8207
            11  O1a O     0.4069    0.2138
            12  C1y C    -1.0379    1.5379
            13  C8y C    -1.4655    3.9621
            14  C8x C    -2.1138    2.8276
            15  O2b O    -1.1828    0.2828
            16  C1b C    -1.7414    1.7586
            17  N5x N    -2.1138    3.5862
            18  N1a N    -1.4655    4.7138
            19  P1b P    -1.9828    0.2897
            20  O2b O    -2.7655    1.2724
            21  O1c O    -2.0000    1.0035
            22  O1c O    -2.7138    0.2690
            23  O1c O    -1.9862   -0.4655
            24  P1b P    -3.9621    1.2586
            25  O2c O    -3.9621   -0.3276
            26  O1c O    -3.9552    2.0172
            27  O1c O    -4.7172    1.2724
            28  P1b P    -3.9586   -1.8586
            29  O2b O    -3.1759   -1.8414
            30  O1c O    -3.9724   -2.7448
            31  O1c O    -4.7103   -1.8448
            32  C1b C    -2.5310   -1.4690
            33  C1d C    -1.8793   -1.8448
            34  C1c C    -0.9172   -1.5483
            35  C1a C    -1.8897   -2.5103
            36  C1a C    -1.8966   -1.0690
            37  C5a C    -0.2690   -1.9207
            38  O1a O    -0.9172   -0.7966
            39  N1b N     0.3793   -1.5483
            40  O5a O    -0.2690   -2.6724
            41  C1b C     1.0310   -1.9207
            42  C1b C     1.6793   -1.5483
            43  C5a C     2.3276   -1.9207
            44  N1b N     2.9793   -1.5483
            45  O5a O     2.3276   -2.6724
            46  C1b C     3.6276   -1.9207
            47  C1b C     4.2759   -1.5483
            48  S2a S     4.9276   -1.9207
            49  C5a C     5.5759   -1.5448
            50  C1c C     6.2241   -1.9207
            51  O5a O     5.5759   -0.7966
            52  C5a C     6.8759   -1.5448
            53  C1a C     6.2276   -2.6724
            54  C1a C     7.5241   -1.9207
            55  O5a O     6.8759   -0.7966
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 2
            55    7   9 1
            56   10  12 1
            57   14  17 1
///
ENTRY       C03345                      Compound
NAME        2-Methylbut-2-enoyl-CoA;
            trans-2-Methylbut-2-enoyl-CoA;
            Tiglyl-CoA;
            (E)-2-Methylcrotonoyl-CoA;
            Methylcrotonoyl-CoA;
            Methylcrotonyl-CoA;
            Tigloyl-CoA;
            2-Methylcrotanoyl-CoA
FORMULA     C26H42N7O17P3S
MASS        849.1571
REACTION    R03169 R03172 R03173 R04204 R04205
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.52        1.3.99.2        1.3.99.3        1.3.99.12
            2.3.1.93        4.2.1.17
DBLINKS     PubChem: 6188
            ChEBI: 15478
            3DMET: B04891
ATOM        54
            1   N4y N     0.6310    2.8138
            2   C1y C     0.3207    1.5103
            3   C8y C    -0.6793    2.8138
            4   C8x C     0.6345    3.5724
            5   C1y C     0.0931    0.8069
            6   O2x O    -0.3000    1.9586
            7   C8y C    -0.6793    3.5724
            8   N5x N    -1.3379    2.4310
            9   N5x N    -0.0241    3.9552
            10  C1y C    -0.6724    0.8069
            11  O1a O     0.5345    0.2000
            12  C1y C    -0.9103    1.5207
            13  C8y C    -1.3379    3.9483
            14  C8x C    -1.9862    2.8138
            15  O2b O    -1.0552    0.2690
            16  C1b C    -1.6138    1.7414
            17  N5x N    -1.9862    3.5724
            18  N1a N    -1.3379    4.6966
            19  P1b P    -1.8552    0.2759
            20  O2b O    -2.6379    1.2586
            21  O1c O    -1.8724    0.9862
            22  O1c O    -2.5862    0.2552
            23  O1c O    -1.8586   -0.4793
            24  P1b P    -3.8345    1.2448
            25  O2c O    -3.8345   -0.3414
            26  O1c O    -3.8276    2.0035
            27  O1c O    -4.5897    1.2586
            28  P1b P    -3.8310   -1.8724
            29  O2b O    -3.0483   -1.8552
            30  O1c O    -3.8448   -2.7586
            31  O1c O    -4.5828   -1.8586
            32  C1b C    -2.4035   -1.4828
            33  C1d C    -1.7517   -1.8586
            34  C1c C    -0.7897   -1.5621
            35  C1a C    -1.7621   -2.5241
            36  C1a C    -1.7690   -1.0828
            37  C5a C    -0.1414   -1.9379
            38  O1a O    -0.7931   -0.8138
            39  N1b N     0.5069   -1.5621
            40  O5a O    -0.1414   -2.6862
            41  C1b C     1.1586   -1.9379
            42  C1b C     1.8069   -1.5621
            43  C5a C     2.4552   -1.9379
            44  N1b N     3.1069   -1.5621
            45  O5a O     2.4552   -2.6862
            46  C1b C     3.7552   -1.9379
            47  C1b C     4.4034   -1.5621
            48  S2a S     5.0517   -1.9379
            49  C5a C     5.7035   -1.5621
            50  C2c C     6.3517   -1.9345
            51  O5a O     5.7035   -0.8103
            52  C2b C     7.0000   -1.5621
            53  C1a C     6.3517   -2.6862
            54  C1a C     7.6517   -1.9345
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   52  54 1
            54    7   9 1
            55   10  12 1
            56   14  17 1
///
ENTRY       C03347                      Compound
NAME        3,5-Dichloro-L-tyrosine
FORMULA     C9H9Cl2NO3
MASS        248.9959
DBLINKS     PubChem: 6189
            ChEBI: 28016
            NIKKAJI: J1.419.730C
ATOM        15
            1   C8y C    17.8674  -13.8070
            2   C8x C    17.8674  -15.2201
            3   C8x C    16.6480  -13.1102
            4   C1b C    19.0740  -13.1102
            5   C8y C    16.6480  -15.9233
            6   C8y C    15.4412  -13.8070
            7   C1c C    20.1516  -14.0328
            8   C8y C    15.4412  -15.2072
            9   X   Cl   16.6414  -17.2601
            10  X   Cl   14.2218  -13.1102
            11  C6a C    21.4744  -13.5619
            12  N1a N    20.1516  -15.4847
            13  O1a O    14.2918  -15.8533
            14  O6a O    22.6100  -14.3878
            15  O6a O    21.4669  -12.3542
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1 #Up
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 2
///
ENTRY       C03348                      Compound
NAME        3,6-Dideoxy-L-galactose;
            Colitose;
            3,6-Dideoxy-L-xylo-hexose
FORMULA     C6H12O4
MASS        148.0736
DBLINKS     PubChem: 6190
            NIKKAJI: J14.399E
ATOM        10
            1   C1y C    17.1866  -15.4654
            2   C1y C    17.1866  -14.0681
            3   C1x C    18.4037  -16.1736
            4   O1a O    15.9889  -16.1736
            5   O2x O    18.4037  -13.3727
            6   C1a C    15.9889  -13.3727
            7   C1y C    19.6269  -15.4654
            8   C1y C    19.6269  -14.0681
            9   O1a O    20.8375  -16.1736
            10  O1a O    20.8375  -13.3727
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     5   8 1
            8     7   9 1 #Up
            9     8  10 1 #Up
            10    7   8 1
///
ENTRY       C03349                      Compound
NAME        3-Aminopropanesulfonate;
            3-Amino-1-propanesulfonic acid
FORMULA     C3H9NO3S
MASS        139.0303
REMARK      Same as: D06202
COMMENT     Target: GABAA-receptor agonist [PATH:hsa04080(2554)]
DBLINKS     CAS: 3687-18-1
            PubChem: 6191
            NIKKAJI: J205.597J
ATOM        8
            1   S4a S    26.3407  -17.4530
            2   C1b C    24.9379  -17.4530
            3   O1d O    27.7435  -17.4530
            4   O1d O    26.3407  -16.0502
            5   O1d O    26.3407  -18.8558
            6   C1b C    24.2365  -18.6678
            7   C1b C    22.8339  -18.6678
            8   N1a N    22.1420  -19.8658
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
///
ENTRY       C03351                      Compound
NAME        3-Hydroxybenzyl alcohol;
            3-Hydroxybenzenemethanol
FORMULA     C7H8O2
MASS        124.0524
REACTION    R04136 R07665
PATHWAY     ko00622  Toluene and xylene degradation
ENZYME      1.1.1.97        1.14.13.-
DBLINKS     CAS: 620-24-6
            PubChem: 6192
            ChEBI: 17069
            KNApSAcK: C00000776
            3DMET: B00579
            NIKKAJI: J1.672A
ATOM        9
            1   C8y C    17.7970  -14.4027
            2   C8x C    19.0124  -15.1001
            3   C8x C    16.5877  -15.1001
            4   C1b C    17.7905  -13.0080
            5   C8y C    19.0124  -16.5075
            6   C8x C    16.5877  -16.5075
            7   O1a O    18.9933  -12.3106
            8   C8x C    17.7970  -17.2177
            9   O1a O    20.2217  -17.1984
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6   8 2
///
ENTRY       C03352                      Compound
NAME        3-Methoxybenzyl alcohol;
            3-Anise alcohol;
            3-Anisyl alcohol
FORMULA     C8H10O2
MASS        138.0681
DBLINKS     CAS: 6971-51-3
            PubChem: 6193
            NIKKAJI: J8.869B
ATOM        10
            1   C8x C     0.2655    0.1552
            2   C8y C    -0.3931    0.5310
            3   C8y C     0.2655   -0.6034
            4   C8x C    -1.0414    0.1552
            5   C1b C    -0.3931    1.2793
            6   C8x C    -0.3931   -0.9862
            7   O2a O     0.9138   -0.9759
            8   C8x C    -1.0414   -0.6034
            9   O1a O     0.2552    1.6552
            10  C1a C     1.5655   -0.6000
BOND        10
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    6   8 2
///
ENTRY       C03354                      Compound
NAME        3-Methylthiopropanamine;
            3-Methylthiopropylamine
FORMULA     C4H11NS
MASS        105.0612
REACTION    R00656
ENZYME      4.1.1.57
DBLINKS     PubChem: 6194
            ChEBI: 16696
            3DMET: B00580
            NIKKAJI: J146.566J
ATOM        6
            1   C1b C    18.4204  -13.3704
            2   C1b C    19.6309  -14.0723
            3   C1b C    17.2035  -14.0723
            4   S2a S    19.6309  -15.4696
            5   N1a N    15.9929  -13.3704
            6   C1a C    20.8415  -16.1713
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
///
ENTRY       C03356                      Compound
NAME        3-Phospho-D-erythronate
FORMULA     C4H9O8P
MASS        216.0035
REACTION    R04206
ENZYME      4.2.1.11
DBLINKS     PubChem: 6195
            NIKKAJI: J2.741.589J
ATOM        13
            1   P1b P     0.8310    0.8724
            2   O2b O     0.1172    0.4586
            3   O1c O     0.8310    1.6965
            4   O1c O     0.0345    1.0862
            5   O1c O     1.5448    0.4586
            6   C1c C     0.1172   -0.3655
            7   C1c C    -0.5966   -0.7793
            8   C1b C     0.8310   -0.7793
            9   C6a C    -1.3138   -0.3655
            10  O1a O    -0.5966   -1.6035
            11  O1a O     1.5448   -0.3655
            12  O6a O    -2.0276   -0.7793
            13  O6a O    -1.3138    0.4586
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 2
///
ENTRY       C03357                      Compound
NAME        4-Acetamidobutanoyl-CoA
FORMULA     C27H45N8O18P3S
MASS        894.1785
REACTION    R04056
ENZYME      3.5.1.51
DBLINKS     PubChem: 6196
            ChEBI: 28684
            NIKKAJI: J2.741.590C
ATOM        57
            1   N4y N     0.0862    2.4724
            2   C1y C    -0.1793    1.3621
            3   C8y C    -1.0276    2.4724
            4   C8x C     0.0897    3.1172
            5   O2x O    -0.7069    1.7448
            6   C1y C    -0.3724    0.7621
            7   C8y C    -1.0276    3.1172
            8   N5x N    -1.5897    2.1448
            9   N5x N    -0.4690    3.4414
            10  C1y C    -1.2241    1.3724
            11  C1y C    -1.0241    0.7621
            12  O1a O     0.0034    0.2483
            13  C8y C    -1.5897    3.4379
            14  C8x C    -2.1414    2.4724
            15  C1b C    -1.8241    1.5586
            16  O2b O    -1.3517    0.3034
            17  N5x N    -2.1414    3.1172
            18  N1a N    -1.5897    4.0759
            19  O2b O    -2.6966    1.1483
            20  P1b P    -2.0310    0.3103
            21  P1b P    -3.7138    1.1345
            22  O1c O    -2.0448    0.9172
            23  O1c O    -2.6552    0.2931
            24  O1c O    -2.0345   -0.3310
            25  O2c O    -3.7172   -0.2172
            26  O1c O    -3.7103    1.7793
            27  O1c O    -4.3586    1.1448
            28  P1b P    -3.7103   -1.5172
            29  O2b O    -3.0483   -1.5035
            30  O1c O    -3.7241   -2.2724
            31  O1c O    -4.3552   -1.5069
            32  C1b C    -2.4966   -1.1862
            33  C1d C    -1.9448   -1.5069
            34  C1c C    -1.1241   -1.2552
            35  C1a C    -1.9310   -2.0724
            36  C1a C    -1.9310   -0.8207
            37  C5a C    -0.5724   -1.5724
            38  O1a O    -1.1241   -0.6138
            39  N1b N    -0.0172   -1.2552
            40  O5a O    -0.5724   -2.2103
            41  C1b C     0.5345   -1.5724
            42  C1b C     1.0862   -1.2552
            43  C5a C     1.6414   -1.5724
            44  N1b N     2.1931   -1.2517
            45  O5a O     1.6414   -2.2103
            46  C1b C     2.7448   -1.5724
            47  C1b C     3.3000   -1.2517
            48  S2a S     3.8517   -1.5724
            49  C5a C     4.4034   -1.2517
            50  C1b C     4.9552   -1.5724
            51  O5a O     4.4069   -0.6138
            52  C1b C     5.5103   -1.2517
            53  C1b C     6.0621   -1.5724
            54  N1b N     6.6138   -1.2517
            55  C5a C     7.3655   -1.5897
            56  C1a C     7.3655   -2.2276
            57  O5a O     7.9172   -1.2690
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   55  57 2
            57    7   9 1
            58   10  11 1
            59   14  17 1
///
ENTRY       C03359                      Compound
NAME        4-Chloro-2-methylphenol
FORMULA     C7H7ClO
MASS        142.0185
DBLINKS     CAS: 1570-64-5
            PubChem: 6197
            ChEBI: 1800
            NIKKAJI: J33.994F
ATOM        9
            1   C8y C    19.0076  -14.0792
            2   C8y C    17.7911  -13.3814
            3   C8x C    19.0076  -15.4881
            4   C1a C    20.2114  -13.3814
            5   C8x C    16.5808  -14.0792
            6   O1a O    17.7846  -11.9919
            7   C8y C    17.7911  -16.1987
            8   C8x C    16.5808  -15.4881
            9   X   Cl   17.7846  -17.5882
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7   8 2
///
ENTRY       C03360                      Compound
NAME        4-Nitrophenyl phosphate
FORMULA     C6H6NO6P
MASS        218.9933
REACTION    R03024
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
ENZYME      3.1.3.1         3.1.3.2         3.1.3.41
DBLINKS     CAS: 330-13-2
            PubChem: 6198
            ChEBI: 17440
            PDB-CCD: 4NP
            NIKKAJI: J32.922C
ATOM        14
            1   P1b P    28.7526  -13.8195
            2   O2b O    28.7643  -15.2111
            3   O1c O    30.2198  -13.8602
            4   O1c O    27.4075  -13.8545
            5   O1c O    28.7467  -12.4279
            6   C8y C    28.7643  -16.6086
            7   C8x C    27.5589  -17.3016
            8   C8x C    29.9870  -17.3016
            9   C8x C    27.5589  -18.7107
            10  C8x C    29.9870  -18.7107
            11  C8y C    28.7643  -19.4211
            12  N2b N    28.7643  -20.8127 #+
            13  O3a O    29.9578  -21.6571
            14  O3a O    27.4130  -21.7971 #-
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11   11  12 1
            12   12  13 2
            13   12  14 1
            14   10  11 1
///
ENTRY       C03361                      Compound
NAME        5'-Acylphosphoadenosine
FORMULA     C11H13N5O8PR
REACTION    R00542
ENZYME      3.6.1.20
DBLINKS     PubChem: 6199
ATOM        26
            1   N4y N    23.0279  -14.3567
            2   C8y C    21.6678  -13.9802
            3   C1y C    22.2440  -16.4062
            4   C8x C    23.7871  -13.2579
            5   C8y C    21.7131  -12.6346
            6   N5x N    20.5772  -14.6779
            7   O2x O    21.1266  -15.6531
            8   C1y C    21.9477  -17.7395
            9   N5x N    22.9785  -12.2086
            10  C8y C    20.5341  -11.9740
            11  C8x C    19.3922  -14.0357
            12  C1y C    20.0712  -16.4925
            13  C1y C    20.5280  -17.7395
            14  O1a O    22.8675  -18.8546
            15  N5x N    19.3675  -12.6777
            16  N1a N    20.4764  -10.5625
            17  C1b C    18.7810  -16.1284
            18  O1a O    19.6945  -18.8403
            19  O2b O    17.8181  -17.0666
            20  P1b P    16.4723  -17.0605
            21  O7a O    15.1266  -17.0605
            22  O1c O    16.4723  -15.7149
            23  O1c O    16.4599  -18.4001
            24  C7a C    14.4537  -15.9000
            25  O6a O    15.1266  -14.7334
            26  R   R    13.1143  -15.9000
BOND        28
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 2
            25   24  26 1
            26    5   9 1
            27   11  15 1
            28   12  13 1
///
ENTRY       C03363                      Compound
NAME        5-L-Glutamyl amino acid;
            L-gamma-Glutamyl amino acid
FORMULA     C7H11N2O5R
REACTION    R03867 R04159
ENZYME      2.3.2.2
DBLINKS     PubChem: 6200
ATOM        15
            1   O6a O    25.9710   -7.5606
            2   C6a C    27.1834   -8.2606
            3   C1c C    28.3960   -7.5606
            4   N1b N    29.6085   -8.2606
            5   C5a C    30.8209   -7.5606
            6   C1b C    32.0335   -8.2606
            7   C1b C    33.2459   -7.5606
            8   C1c C    34.4584   -8.2606
            9   C6a C    35.6709   -7.5606
            10  O6a O    36.8834   -8.2606
            11  O6a O    27.1834   -9.6605
            12  R   R    28.3960   -6.1607
            13  O5a O    30.8209   -6.1606
            14  N1a N    34.4584   -9.6606
            15  O6a O    35.6709   -6.1608
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11    3  12 1
            12    5  13 2
            13    8  14 1 #Up
            14    9  15 2
///
ENTRY       C03365                      Compound
NAME        5-O-Methyl-myo-inositol;
            1D-5-O-Methyl-myo-inositol;
            Sequoyitol
FORMULA     C7H14O6
MASS        194.079
REACTION    R03497
ENZYME      1.1.1.143
DBLINKS     CAS: 523-92-2
            PubChem: 6202
            ChEBI: 15975
            KNApSAcK: C00001172
            NIKKAJI: J13.971H
ATOM        13
            1   C1y C    18.9778  -14.1118
            2   C1y C    18.9778  -15.5042
            3   C1y C    17.7689  -13.4218
            4   O2a O    20.1678  -13.4218
            5   C1y C    17.7689  -16.2069
            6   O1a O    20.1678  -16.1878
            7   C1y C    16.5726  -14.1118
            8   O1a O    17.7624  -12.1882
            9   C1a C    21.5161  -14.3080
            10  C1y C    16.5726  -15.5042
            11  O1a O    17.7624  -17.5803
            12  O1a O    15.3826  -13.4218
            13  O1a O    15.3826  -16.1878
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Up
            13    7  10 1
///
ENTRY       C03366                      Compound
NAME        5-Phosphonooxy-L-lysine;
            O-Phosphohydroxy-L-lysine
FORMULA     C6H15N2O6P
MASS        242.0668
REACTION    R03378
PATHWAY     ko00310  Lysine degradation
ENZYME      2.7.1.81
DBLINKS     PubChem: 6203
            ChEBI: 16752
            3DMET: B04892
            NIKKAJI: J2.741.593H
ATOM        15
            1   C1c C    25.2567  -22.3049
            2   C1b C    26.3578  -23.1794
            3   O2b O    25.2567  -20.9318
            4   C1b C    24.0842  -23.0369
            5   C1b C    27.6272  -22.5446
            6   P1b P    25.2567  -19.5197
            7   N1a N    22.9831  -22.1819
            8   C1c C    28.8645  -23.1988
            9   O1c O    25.2567  -18.1077
            10  O1c O    23.8445  -19.5197
            11  O1c O    26.6620  -19.5133
            12  C6a C    30.1857  -22.7325
            13  N1a N    28.9161  -24.6561
            14  O6a O    31.3386  -23.5420
            15  O6a O    30.1857  -21.4167
BOND        14
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    8  13 1 #Up
            13   12  14 1
            14   12  15 2
///
ENTRY       C03367                      Compound
NAME        6-alpha-Maltosylglucose
FORMULA     C18H32O16
MASS        504.169
DBLINKS     PubChem: 6204
            NIKKAJI: J2.741.596B
ATOM        34
            1   C1y C    17.2249  -13.8016
            2   C1y C    17.2249  -12.4063
            3   O2a O    15.9406  -14.5663
            4   C1y C    18.4333  -14.5079
            5   O2x O    18.4333  -11.7117
            6   C1b C    16.0224  -11.7117
            7   C1y C    14.7206  -15.2668
            8   C1y C    19.6534  -13.8016
            9   O1a O    18.4333  -15.9030
            10  C1y C    19.6534  -12.4063
            11  O1a O    14.9482  -12.6166
            12  O2x O    13.5121  -14.5663
            13  C1y C    14.7206  -16.6619
            14  O1a O    20.8618  -14.5779
            15  O2a O    20.8675  -11.7117
            16  C1y C    12.2921  -15.2668
            17  C1y C    13.5121  -17.3625
            18  O1a O    15.8647  -17.3567
            19  C1b C    21.9417  -10.8068
            20  C1y C    12.2921  -16.6619
            21  C1b C    11.1013  -14.5663
            22  O1a O    13.5121  -18.7518
            23  C1y C    23.1384  -11.5074
            24  O1a O    11.1713  -17.3625
            25  O1a O    10.0271  -15.4652
            26  C1y C    23.1384  -12.9084
            27  O2x O    24.3527  -10.8068
            28  C1y C    24.3527  -13.6030
            29  O1a O    22.0817  -13.6030
            30  C1y C    25.5611  -11.5074
            31  C1y C    25.5611  -12.9084
            32  O1a O    24.3527  -14.9983
            33  O1a O    26.7753  -10.8068
            34  O1a O    26.7753  -13.6030
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   23  19 1 #Up
            23   20  24 1 #Down
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1
            30   28  31 1
            31   28  32 1 #Up
            32   30  33 1
            33   31  34 1 #Down
            34    8  10 1
            35   17  20 1
            36   30  31 1
///
ENTRY       C03368                      Compound
NAME        7''-O-Phosphohygromycin
FORMULA     C20H38N3O16P
MASS        607.199
REACTION    R03770
ENZYME      2.7.1.119
DBLINKS     PubChem: 6205
            ChEBI: 16861
            NIKKAJI: J2.741.610A
ATOM        40
            1   C1z C    28.1773  -21.1067
            2   O2x O    26.9257  -20.7611
            3   O2x O    27.5693  -22.3760
            4   O2x O    28.6123  -20.1591
            5   C1y C    29.3514  -20.5464
            6   C1y C    26.9198  -23.1330
            7   C1y C    27.9091  -23.6276
            8   C1y C    27.9746  -18.6811
            9   C1y C    28.7017  -18.9432
            10  O1a O    28.9699  -21.9648
            11  C1y C    27.5337  -24.3786
            12  C1y C    29.3752  -22.9602
            13  C1y C    29.2083  -18.0077
            14  C1c C    28.3025  -17.4235
            15  O1a O    29.9414  -18.6036
            16  O2a O    26.2762  -24.0388
            17  O2x O    29.1308  -23.6931
            18  C1y C    30.0724  -24.1758
            19  O1a O    30.0128  -21.8337
            20  O1a O    31.0142  -18.0017
            21  C1b C    29.5480  -17.0779
            22  N1a N    27.3728  -16.5117
            23  C1y C    26.9734  -25.6955
            24  C1b C    31.3180  -23.8362
            25  O2b O    29.8757  -15.8204
            26  C1y C    26.0138  -25.2844
            27  C1y C    28.4335  -25.0281
            28  O1a O    32.2357  -24.7481
            29  C1y C    26.5980  -26.4465
            30  O1a O    24.7207  -25.2844
            31  C1y C    29.1367  -26.2439
            32  O1a O    29.7328  -25.0281
            33  C1x C    28.1893  -25.7552
            34  N1a N    25.3405  -26.1069
            35  N1b N    30.9426  -25.8506
            36  C1a C    32.0332  -26.9472
            37  P1b P    29.8757  -14.4204
            38  O1c O    28.4757  -14.4204
            39  O1c O    31.2757  -14.4204
            40  O1c O    29.8757  -13.0204
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   16  23 1
            23   18  24 1
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 1
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   31  35 1
            35   35  36 1
            36    6   7 1
            37    9  13 1
            38   17  18 1
            39   31  33 1
            40   25  37 1
            41   37  38 1
            42   37  39 1
            43   37  40 2
///
ENTRY       C03371                      Compound
NAME        Acyl-protein thioester
REACTION    R01407
ENZYME      6.2.1.19
DBLINKS     PubChem: 6206
///
ENTRY       C03372                      Compound
NAME        Acylglycerone phosphate;
            Dihydroxyacetone phosphate acyl ester;
            1-Acyl-glycerone 3-phosphate
FORMULA     C4H6O7PR
REACTION    R01013 R02756 R04311
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.101       2.3.1.42        2.5.1.26
DBLINKS     PubChem: 6207
            ChEBI: 15835
ATOM        13
            1   P1b P    18.8896  -17.1614
            2   O2b O    17.4879  -17.1427
            3   O1c O    18.9346  -18.4920
            4   O1c O    18.8771  -15.7321
            5   O1c O    20.3951  -17.1739
            6   C1b C    16.3134  -16.4681
            7   C5a C    16.3134  -15.1125
            8   C1b C    16.3134  -13.7569
            9   O5a O    17.6690  -15.1125
            10  O7a O    17.4879  -13.0759
            11  C7a C    18.7260  -12.3888
            12  O6a O    18.7323  -11.1033
            13  R   R    19.9766  -13.0698
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 2
            12   11  13 1
///
ENTRY       C03373                      Compound
NAME        Aminoimidazole ribotide;
            AIR;
            1-(5'-Phosphoribosyl)-5-aminoimidazole;
            5'-Phosphoribosyl-5-aminoimidazole;
            1-(5-Phospho-D-ribosyl)-5-aminoimidazole;
            5-Amino-1-(5-phospho-D-ribosyl)imidazole
FORMULA     C8H14N3O7P
MASS        295.0569
REACTION    R03472 R04208 R04209 R07404
PATHWAY     ko00230  Purine metabolism
            ko00730  Thiamine metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.1.1.21        6.3.3.1         6.3.4.18
DBLINKS     CAS: 25635-88-5
            PubChem: 6208
            ChEBI: 28843
            KNApSAcK: C00019655
            PDB-CCD: AIR
            3DMET: B01653
            NIKKAJI: J17.002J
ATOM        19
            1   C1y C    20.8460  -15.5947
            2   N4y N    21.9176  -13.6323
            3   O2x O    19.7624  -14.8121
            4   C1y C    20.4487  -16.8229
            5   C8y C    20.7919  -12.9760
            6   C8x C    23.0494  -12.9760
            7   C1y C    18.7088  -15.5767
            8   C1y C    19.1243  -16.8229
            9   O1a O    21.2252  -17.7363
            10  C8x C    20.7919  -11.6696
            11  N1a N    19.7240  -13.5623
            12  N5x N    23.0494  -11.6696
            13  C1b C    17.9925  -14.7820
            14  O1a O    18.3717  -17.7484
            15  O2b O    16.5115  -14.7820
            16  P1b P    15.2052  -14.7820
            17  O1c O    13.8928  -14.7820
            18  O1c O    15.2052  -13.4697
            19  O1c O    15.2052  -16.0884
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7   8 1
            20   10  12 1
///
ENTRY       C03374                      Compound
NAME        Bilirubin-glucuronoside;
            Bilirubin monoglucuronide
FORMULA     C39H44N4O12
MASS        760.2956
REACTION    R00062
ENZYME      2.4.1.95
DBLINKS     CAS: 27071-67-6
            PubChem: 6209
            ChEBI: 16427
            NIKKAJI: J884.198E
ATOM        55
            1   O6a O    25.9183  -13.0953
            2   C1y C    35.5384  -14.0687
            3   C1y C    36.2285  -12.8699
            4   C1y C    35.5311  -11.6651
            5   C1y C    34.1498  -11.6699
            6   C1y C    33.4596  -12.8758
            7   O2x O    34.1509  -14.0699
            8   O7a O    32.0747  -12.8774
            9   O1a O    36.2198  -10.4654
            10  C6a C    36.2326  -15.2653
            11  O1a O    37.6135  -12.8665
            12  O1a O    33.4542  -10.4741
            13  O6a O    35.5417  -16.4708
            14  O6a O    37.6174  -15.2633
            15  C2y C    34.9077  -20.5090
            16  C2y C    35.9736  -21.3183
            17  N1x N    35.3500  -19.2437
            18  C2y C    37.0812  -20.5464
            19  C5x C    36.6860  -19.2734
            20  C2y C    23.2337  -20.5565
            21  C2y C    22.1410  -21.3487
            22  N1x N    22.8172  -19.2795
            23  C2y C    20.9826  -20.6198
            24  C1a C    22.1248  -22.7317
            25  C5x C    21.4094  -19.3402
            26  O5x O    20.8374  -18.0890
            27  C8y C    30.3919  -20.5389
            28  C8y C    30.8072  -19.2644
            29  C1b C    29.0286  -21.2198
            30  N4x N    31.4768  -21.3205
            31  C8y C    32.1461  -19.2644
            32  C1b C    30.4445  -17.9540
            33  C8y C    27.6958  -20.5389
            34  C8y C    32.5543  -20.5389
            35  C1a C    32.8036  -18.0909
            36  C1b C    30.8015  -16.6502
            37  C8y C    27.2803  -19.2761
            38  N4x N    26.6168  -21.3394
            39  C2b C    33.7106  -21.2023
            40  C7a C    30.4328  -15.3350
            41  C8y C    25.9534  -19.2761
            42  C1b C    27.6186  -17.9715
            43  C8y C    25.5262  -20.5389
            44  O6a O    29.6640  -15.3467
            45  C1a C    25.2781  -18.1026
            46  C1b C    27.2686  -16.6678
            47  C2b C    24.3771  -21.2198
            48  C6a C    27.5999  -15.3642
            49  O6a O    28.4716  -15.3467
            50  C2b C    35.9431  -22.7030
            51  C2a C    37.1253  -23.4217
            52  C2b C    19.6628  -21.0353
            53  C2a C    19.3620  -22.3874
            54  C1a C    38.3894  -20.9964
            55  O5x O    37.5228  -18.1645
BOND        59
            1     6   8 1 #Up
            2     2   3 1
            3     4   9 1 #Up
            4     3   4 1
            5    15  16 1
            6    15  17 1
            7    16  18 2
            8    17  19 1
            9    18  19 1
            10    2  10 1 #Up
            11    4   5 1
            12    3  11 1 #Down
            13    5   6 1
            14    5  12 1 #Down
            15    6   7 1
            16   10  13 1
            17   20  21 1
            18   20  22 1
            19   21  23 2
            20   21  24 1
            21   27  28 2
            22   27  29 1
            23   27  30 1
            24   28  31 1
            25   28  32 1
            26   29  33 1
            27   30  34 1
            28   31  35 1
            29   32  36 1
            30   33  37 2
            31   33  38 1
            32   34  39 1
            33   36  40 1
            34   37  41 1
            35   37  42 1
            36   38  43 1
            37   40   8 1
            38   40  44 2
            39   41  45 1
            40   42  46 1
            41   43  47 1
            42   46  48 1
            43   47  20 2
            44   48   1 1
            45   48  49 2
            46   31  34 2
            47   41  43 2
            48   39  15 2
            49   22  25 1
            50   16  50 1
            51   25  26 2
            52   50  51 2
            53   23  25 1
            54   23  52 1
            55    7   2 1
            56   52  53 2
            57   10  14 2
            58   18  54 1
            59   19  55 2
///
ENTRY       C03375                      Compound
NAME        Norspermidine;
            Bis(3-aminopropyl)amine;
            3,3'-Iminobispropylamine
FORMULA     C6H17N3
MASS        131.1422
REACTION    R03271 R09082
PATHWAY     ko00330  Arginine and proline metabolism
ENZYME      2.5.1.23        4.1.1.-
DBLINKS     CAS: 56-18-8
            PubChem: 6210
            ChEBI: 16841
            3DMET: B00581
            NIKKAJI: J9.891D
ATOM        9
            1   N1b N    31.0802  -21.7998
            2   C1b C    29.8674  -21.1031
            3   C1b C    32.2930  -21.1031
            4   C1b C    28.6483  -21.7998
            5   C1b C    33.5121  -21.7998
            6   C1b C    27.4355  -21.1031
            7   C1b C    34.7249  -21.1031
            8   N1a N    26.2226  -21.7998
            9   N1a N    35.9377  -21.7998
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
///
ENTRY       C03376                      Compound
NAME        Blood group A substance
DBLINKS     PubChem: 6211
///
ENTRY       C03377                      Compound
NAME        Blood group B substance
DBLINKS     PubChem: 6212
///
ENTRY       C03378                      Compound
NAME        Coagulation Factor VIIa
REMARK      Same as: D00172
DBLINKS     PubChem: 6213
///
ENTRY       C03379                      Compound
NAME        Coagulation Factor XIIa
DBLINKS     PubChem: 6214
///
ENTRY       C03380                      Compound
NAME        Complement component C2
DBLINKS     PubChem: 6215
///
ENTRY       C03381                      Compound
NAME        Complement component C4
DBLINKS     PubChem: 6216
///
ENTRY       C03382                      Compound
NAME        Complement receptor CR1
ENZYME      3.4.21.45 (C)
DBLINKS     PubChem: 6217
///
ENTRY       C03383                      Compound
NAME        D-Galactono-1,4-lactone;
            gamma-D-Galactonolactone
FORMULA     C6H10O6
MASS        178.0477
REACTION    R01094 R01097 R03034
PATHWAY     ko00052  Galactose metabolism
ENZYME      1.1.1.48        1.1.1.120       3.1.1.25
DBLINKS     CAS: 2782-07-2
            PubChem: 6218
            ChEBI: 15895
            3DMET: B01654
            NIKKAJI: J208.533J
ATOM        12
            1   C1y C    27.2302  -21.0294
            2   C1y C    27.6558  -22.3705
            3   O7x O    28.3612  -20.2130
            4   C1c C    25.9007  -20.5979
            5   C1y C    29.0669  -22.3705
            6   O1a O    26.8336  -23.4958
            7   C7x C    29.4982  -21.0294
            8   C1b C    24.8628  -21.5250
            9   O1a O    25.6207  -19.2275
            10  O1a O    29.8890  -23.4958
            11  O6a O    30.8336  -20.5862
            12  O1a O    23.5391  -21.0876
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1 #Down
            10    7  11 2
            11    8  12 1
            12    5   7 1
///
ENTRY       C03384                      Compound
NAME        D-Galactose 1-phosphate
FORMULA     C6H13O9P
MASS        260.0297
DBLINKS     CAS: 2255-14-3
            PubChem: 6219
            ChEBI: 37480
            KNApSAcK: C00007391
            NIKKAJI: J92.787B
ATOM        16
            1   C1y C    18.8027  -14.0643
            2   O2x O    17.5795  -13.3690
            3   C1y C    18.8027  -15.4678
            4   O2b O    20.0131  -13.3690
            5   C1y C    16.3625  -14.0643
            6   C1y C    17.5795  -16.1697
            7   O1a O    20.0131  -16.1697
            8   P1b P    21.4103  -13.3624
            9   C1y C    16.3625  -15.4678
            10  C1b C    15.1651  -13.3690
            11  O1a O    17.5795  -17.5667
            12  O1c O    22.8138  -13.3624
            13  O1c O    21.4103  -11.9652
            14  O1c O    21.4103  -14.7659
            15  O1a O    15.1651  -16.1697
            16  O1a O    14.0898  -14.2702
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Up
            15   10  16 1
            16    6   9 1
///
ENTRY       C03387                      Compound
NAME        D-Glucurono-6,2-lactone
FORMULA     C6H8O6
MASS        176.0321
REACTION    R01484
ENZYME      3.1.1.19
DBLINKS     PubChem: 6220
            ChEBI: 17039
            NIKKAJI: J849.803B
ATOM        12
            1   C1y C    27.8600  -20.7900
            2   C1y C    28.6300  -21.9800
            3   O7x O    26.4600  -20.7900
            4   C4a C    28.5600  -19.6000
            5   C1y C    27.9300  -23.2400
            6   O1a O    29.9600  -21.9800
            7   C7x C    25.7600  -22.0500
            8   O4a O    27.8600  -18.3400
            9   C1y C    26.5300  -23.2400
            10  O1a O    28.6300  -24.4300
            11  O6a O    24.4300  -22.0500
            12  O1a O    25.8300  -24.4300
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C03391                      Compound
NAME        DNA 6-methylaminopurine
FORMULA     C11H16N5O6P(C5H8O5PR)n(C5H8O5PR)n
REACTION    R02961
ENZYME      2.1.1.72
DBLINKS     PubChem: 6222
ATOM        47
            1   C1y C    19.3200  -23.0300
            2   C1y C    20.7200  -23.0300
            3   C1x C    21.1400  -21.7000
            4   C1y C    20.0200  -20.8600
            5   O2x O    18.9000  -21.7000
            6   O2b O    21.7000  -24.0100
            7   C1b C    18.1300  -23.7300
            8   R   R    19.3200  -19.6700
            9   O2b O    16.7300  -23.7300
            10  P1b P    15.3300  -23.7300
            11  O1c O    15.3300  -25.1300
            12  O1c O    15.3300  -22.3300
            13  O1c O    13.9300  -23.7300
            14  C1y C    27.7200  -23.3100
            15  C1y C    29.1200  -23.3100
            16  C1x C    29.5400  -21.9800
            17  C1y C    28.4200  -21.1400
            18  O2x O    27.3000  -21.9800
            19  O2b O    29.8900  -24.1500
            20  C1b C    26.5300  -24.0100
            21  O2b O    25.1300  -24.0100
            22  P1b P    23.7300  -24.0100
            23  O1c O    23.7300  -25.4100
            24  O1c O    23.7300  -22.6100
            25  C1y C    36.4000  -23.4500
            26  C1y C    37.8000  -23.4500
            27  C1x C    38.2200  -22.1200
            28  C1y C    37.1000  -21.2800
            29  O2x O    35.9800  -22.1200
            30  O1a O    38.7800  -24.4300
            31  C1b C    35.2100  -24.1500
            32  R   R    36.4000  -20.0900
            33  O2b O    33.8100  -24.1500
            34  P1b P    32.4100  -24.1500
            35  O1c O    32.4100  -25.5500
            36  O1c O    32.4100  -22.7500
            37  C8y C    28.0000  -17.9900
            38  C8y C    28.0000  -19.3900
            39  N5x N    26.8100  -20.0900
            40  C8x C    25.5500  -19.3900
            41  N5x N    25.5500  -17.9900
            42  C8y C    26.8100  -17.2900
            43  N4y N    29.3300  -19.8100
            44  C8x C    30.1700  -18.6900
            45  N5x N    29.3300  -17.5700
            46  N1b N    26.8100  -15.8900
            47  C1a C    28.0224  -15.1900
BOND        51
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   42  46 1
            50   17  43 1 #Up
            51   46  47 1
BRACKET     1    14.9800  -26.3900   14.9800  -19.0400
            1    21.9800  -19.0400   21.9800  -26.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12
  REPEAT    1
            2    32.0600  -26.8100   32.0600  -19.4600
            2    39.1300  -19.4600   39.1300  -26.8100
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36
  REPEAT    2
///
ENTRY       C03392                      Compound
NAME        Dimethylsulfonioacetate
FORMULA     C4H9O2S
MASS        121.0323
REACTION    R04153
ENZYME      2.1.1.3
DBLINKS     PubChem: 6223
            ChEBI: 4623
            NIKKAJI: J376.054E
ATOM        7
            1   C6a C     0.7552    0.0172
            2   C1b C     0.0414    0.4310
            3   O6a O     1.4655    0.4310
            4   O6a O     0.7552   -0.8069
            5   S0  S    -0.6724    0.0172 #+
            6   C1a C    -1.2586    0.6069
            7   C1a C    -1.0862   -0.6931
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 1
///
ENTRY       C03393                      Compound
NAME        4-Phospho-D-erythronate;
            4-Phosphoerythronate
FORMULA     C4H9O8P
MASS        216.0035
REACTION    R01825 R04210
PATHWAY     ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.290       1.2.1.72
DBLINKS     PubChem: 6224
            ChEBI: 49003
            3DMET: B04893
            NIKKAJI: J1.988.006K
ATOM        13
            1   P1b P    19.5844  -16.8571
            2   O2b O    18.1808  -16.8571
            3   O1c O    20.9817  -16.8571
            4   O1c O    19.5715  -18.1844
            5   O1c O    19.5715  -15.5233
            6   C1b C    16.9766  -16.1552
            7   C1c C    16.9831  -14.7515
            8   C1c C    16.9894  -13.3542
            9   O1a O    18.2404  -14.7515
            10  C6a C    16.9960  -11.9506
            11  O1a O    18.2531  -13.3542
            12  O6a O    15.7854  -11.2552
            13  O6a O    18.2063  -11.2423
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
///
ENTRY       C03394                      Compound
NAME        Erythrulose 1-phosphate
FORMULA     C4H9O7P
MASS        200.0086
REACTION    R01014
ENZYME      4.1.2.2
DBLINKS     PubChem: 6225
            ChEBI: 17063
            NIKKAJI: J2.741.629B
ATOM        12
            1   P1b P    19.7637  -12.6919
            2   O2b O    18.3658  -12.6919
            3   O1c O    21.1614  -12.6919
            4   O1c O    19.7508  -11.2940
            5   O1c O    19.7508  -14.0961
            6   C1b C    17.1547  -13.3941
            7   C5a C    17.1547  -14.7918
            8   C1c C    17.1547  -16.1963
            9   O5a O    18.5526  -14.7918
            10  C1b C    17.1547  -17.5940
            11  O1a O    15.7504  -16.1963
            12  O1a O    18.3658  -18.2963
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1
            11   10  12 1
///
ENTRY       C03395                      Compound
NAME        Fatty acid methyl ester
FORMULA     C2H3O2R
REACTION    R01349
ENZYME      2.1.1.15
DBLINKS     PubChem: 6226
ATOM        5
            1   R   R     1.6333   -6.9292
            2   C7a C     2.3500   -6.5125
            3   O7a O     3.0625   -6.9292
            4   C1a C     3.7792   -6.5125
            5   O6a O     2.3500   -5.6833
BOND        4
            1     2   3 1
            2     1   2 1
            3     3   4 1
            4     2   5 2
///
ENTRY       C03396                      Compound
NAME        Gelatin chain alpha1(I)
DBLINKS     PubChem: 6227
///
ENTRY       C03397                      Compound
NAME        Gelatin chain alpha2(I)
DBLINKS     PubChem: 6228
///
ENTRY       C03399                      Compound
NAME        Glucosylated glycogenin
DBLINKS     PubChem: 6229
///
ENTRY       C03400                      Compound
NAME        Glycoside of aldohexose
FORMULA     C6H11O6R
DBLINKS     PubChem: 6230
ATOM        13
            1   C1y C    17.1109  -13.3862
            2   O2x O    18.3208  -12.6849
            3   C1y C    17.1109  -14.7891
            4   C1b C    15.9139  -12.6849
            5   C1y C    19.5434  -13.3862
            6   C1y C    18.3208  -15.4843
            7   O1a O    15.9139  -15.4843
            8   O1a O    14.8391  -13.5923
            9   C1y C    19.5434  -14.7891
            10  O2a O    20.7598  -12.6849
            11  O1a O    18.3208  -16.8871
            12  O1a O    20.7598  -15.4843
            13  R   R    21.9695  -13.3862
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1
///
ENTRY       C03401                      Compound
NAME        L-2,3-Diaminopropanoate;
            L-2,3-Diaminopropionate;
            L-2,3-Diaminopropionic acid;
            L-2,3-Diaminopropanoic acid
FORMULA     C3H8N2O2
MASS        104.0586
REACTION    R04211
ENZYME      2.3.1.58
DBLINKS     CAS: 4033-39-0
            PubChem: 6231
            ChEBI: 16303
            PDB-CCD: DPP
            NIKKAJI: J38.127F
ATOM        7
            1   C1c C     0.1000   -0.1759
            2   C6a C    -0.6103    0.2345
            3   C1b C     0.8172    0.2345
            4   N1a N     0.1000   -1.0035
            5   O6a O    -1.3276   -0.1759
            6   O6a O    -0.6103    1.0655
            7   N1a N     1.5310   -0.1759
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C03402                      Compound
NAME        L-Asparaginyl-tRNA(Asn);
            Asn-tRNA(Asn);
            Asparaginyl-tRNA(Asn)
FORMULA     C14H23N2O12PR2(C5H8O6PR)n
REACTION    R03648 R04212
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.22        6.3.5.6
DBLINKS     PubChem: 6232
            ChEBI: 29265
ATOM        44
            1   C1y C     0.1793    0.5276
            2   C1y C    -0.0517    1.2276
            3   C1y C     0.9276    0.5276
            4   O2b O    -0.2690   -0.1000
            5   O2x O     0.5414    1.6517
            6   C1b C    -0.7862    1.4621
            7   C1y C     1.1379    1.2138
            8   O1a O     1.3655   -0.0690
            9   P1b P    -0.2724   -0.8690
            10  O2b O    -0.9448    2.5138
            11  R   R     1.8448    1.4379
            12  O2b O     0.5000   -0.8690
            13  O1c O    -0.2759   -1.6414
            14  O1c O    -1.0448   -0.8655
            15  P1b P    -1.6655    2.5103
            16  C1b C     0.6517   -1.9207
            17  O2b O    -1.6621    3.2310
            18  O1c O    -1.6690    1.7828
            19  O1c O    -2.3897    2.5138
            20  C1y C     1.3862   -2.1586
            21  C1y C    -1.2345    3.8207
            22  C1y C     1.6138   -2.8586
            23  O2x O     1.9793   -1.7345
            24  C1y C    -1.4621    4.5103
            25  C1y C    -0.4897    3.8207
            26  C1y C     2.3655   -2.8586
            27  O7a O     1.1621   -3.4793
            28  C1y C     2.5759   -2.1690
            29  O2x O    -0.8759    4.9379
            30  C1b C    -2.1517    4.7276
            31  C1y C    -0.2724    4.5000
            32  O1a O    -0.0517    3.2241
            33  O1a O     2.8034   -3.4552
            34  C7a C     0.4241   -3.4000
            35  R   R     3.3103   -1.9276
            36  O1a O    -2.6931    4.2379
            37  R   R     0.4310    4.7172
            38  C1c C    -0.0103   -3.9966
            39  O6a O     0.1276   -2.7241
            40  C1b C    -0.7483   -3.9172
            41  N1a N     0.2862   -4.6724
            42  C5a C    -1.1828   -4.5138
            43  N1a N    -1.9207   -4.4345
            44  O5a O    -0.8862   -5.1897
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42   42  43 1
            43   42  44 2
            44    5   7 1
            45   26  28 1
            46   29  31 1
BRACKET     1    -1.2483    1.8793   -0.4793    1.8793
            1     0.9517   -1.5000    0.1517   -1.5000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C03404                      Compound
NAME        L-Tyrosine methyl ester
FORMULA     C10H13NO3
MASS        195.0895
REACTION    R04213
ENZYME      2.8.2.9
DBLINKS     CAS: 1080-06-4
            PubChem: 6233
            ChEBI: 17215
            NIKKAJI: J5.190J
ATOM        14
            1   C8y C    17.2167  -14.5363
            2   C1b C    18.4195  -13.8352
            3   C8x C    17.2167  -15.9383
            4   C8x C    16.0012  -13.8352
            5   C1c C    19.4934  -14.7549
            6   C8x C    16.0012  -16.6457
            7   C8x C    14.7986  -14.5363
            8   C7a C    20.8054  -14.2855
            9   N1a N    19.4934  -16.2020
            10  C8y C    14.7986  -15.9317
            11  O7a O    21.9373  -15.1087
            12  O6a O    20.7740  -12.9413
            13  O1a O    13.5832  -16.6457
            14  C1a C    23.2171  -14.5363
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14    7  10 2
///
ENTRY       C03405                      Compound
NAME        Lactosylceramide sulfate
FORMULA     C31H56NO16SR
REMARK      Same as: G10258
DBLINKS     PubChem: 6234
ATOM        50
            1   C1y C     8.1371  -13.9185
            2   C1y C     8.1592  -13.1013
            3   O2a O     7.4042  -14.3161
            4   C1y C     8.8333  -14.3492
            5   O2x O     8.8699  -12.7030
            6   C1b C     7.4408  -12.6740
            7   C1y C     6.7010  -14.7178
            8   C1y C     9.5621  -13.9517
            9   O1a O     8.8070  -15.1741
            10  C1y C     9.5842  -13.1303
            11  O1a O     6.7376  -13.1047
            12  O2x O     5.9826  -14.2905
            13  C1y C     6.6754  -15.5461
            14  O1a O    10.2652  -14.3859
            15  O2a O    10.3095  -12.7439
            16  C1y C     5.2650  -14.6846
            17  C1y C     5.9460  -15.9327
            18  O1a O     7.2755  -15.8441
            19  C1b C    11.0314  -13.1525
            20  C1y C     5.2462  -15.5129
            21  C1b C     4.5576  -14.2573
            22  O2a O     5.9238  -16.7651
            23  C1c C    11.7456  -12.7293
            24  O1a O     4.5023  -15.9105
            25  O1a O     3.8544  -14.6846
            26  C1c C    12.4784  -13.1379
            27  N1b N    11.7421  -11.8969
            28  C2b C    13.2003  -12.7107
            29  O1a O    12.4861  -13.9663
            30  C5a C    12.4529  -11.4772
            31  C2b C    13.9221  -13.1193
            32  O5a O    12.4418  -10.6447
            33  R   R    13.1781  -11.8781
            34  C1b C    14.6363  -12.6996
            35  C1b C    15.3616  -13.1082
            36  C1b C    16.0835  -12.6850
            37  C1b C    16.8053  -13.0936
            38  C1b C    17.5272  -12.6664
            39  C1b C    18.2525  -13.0716
            40  C1b C    18.9708  -12.6518
            41  C1b C    19.6961  -13.0605
            42  C1b C    20.4103  -12.6408
            43  C1b C    21.1432  -13.0460
            44  C1b C    21.8574  -12.6297
            45  C1b C    22.5828  -13.0349
            46  C1a C    23.3012  -12.6111
            47  S4a S     5.9167  -17.5875
            48  O1d O     6.7417  -17.5875
            49  O1d O     5.0917  -17.5875
            50  O1d O     5.9125  -18.4125
BOND        51
            1     2   5 1
            2     2   6 1 #Up
            3     7   3 1 #Up
            4     4   8 1
            5     4   9 1 #Up
            6     5  10 1
            7     6  11 1
            8     7  12 1
            9     7  13 1
            10    8  14 1 #Down
            11   10  15 1 #Up
            12   12  16 1
            13   13  17 1
            14   13  18 1 #Down
            15   15  19 1
            16   16  20 1
            17   16  21 1 #Up
            18   17  22 1 #Up
            19   19  23 1
            20   20  24 1 #Up
            21   21  25 1
            22   23  26 1
            23   23  27 1 #Down
            24   26  28 1
            25   26  29 1 #Up
            26   27  30 1
            27   28  31 2
            28   30  32 2
            29   30  33 1
            30   31  34 1
            31   34  35 1
            32   35  36 1
            33   36  37 1
            34   37  38 1
            35   38  39 1
            36   39  40 1
            37   40  41 1
            38   41  42 1
            39   42  43 1
            40   43  44 1
            41   44  45 1
            42   45  46 1
            43    8  10 1
            44   17  20 1
            45   22  47 1
            46    1   2 1
            47   47  48 1
            48    1   3 1 #Down
            49   47  49 2
            50    1   4 1
            51   47  50 2
///
ENTRY       C03406                      Compound
NAME        N-(L-Arginino)succinate;
            2-(Nomega-L-Arginino)succinate;
            L-Argininosuccinate;
            L-Argininosuccinic acid;
            L-Arginosuccinic acid
FORMULA     C10H18N4O6
MASS        290.1226
REMARK
REACTION    R01086 R01954
PATHWAY     ko00250  Alanine, aspartate and glutamate metabolism
            ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.3.2.1         6.3.4.5
DBLINKS     CAS: 2387-71-5
            PubChem: 6235
            ChEBI: 15682
            KNApSAcK: C00019688
            3DMET: B04894
            NIKKAJI: J37.380J
ATOM        20
            1   C1c C    29.2503  -15.8199
            2   N1b N    28.0325  -16.5191
            3   C1b C    30.4563  -16.5191
            4   C6a C    29.2503  -14.4216
            5   C2c C    26.8206  -15.8199
            6   C6a C    31.6681  -15.8199
            7   O6a O    28.0325  -13.7165
            8   O6a O    30.4563  -13.7165
            9   N1b N    25.6030  -16.5191
            10  N2a N    26.8206  -14.4216
            11  O6a O    32.8858  -16.5191
            12  O6a O    31.6681  -14.4216
            13  C1b C    24.3910  -15.8199
            14  C1b C    23.1792  -16.5191
            15  C1b C    21.9615  -15.8199
            16  C1c C    20.7555  -16.5191
            17  C6a C    19.5436  -15.8199
            18  N1a N    20.7555  -17.9172
            19  O6a O    18.3259  -16.5191
            20  O6a O    19.5436  -14.4216
BOND        19
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1 #Down
            18   17  19 1
            19   17  20 2
///
ENTRY       C03407                      Compound
NAME        N-Acetyl-beta-endorphin
DBLINKS     CAS: 80102-04-1
            PubChem: 6236
            NIKKAJI: J378.180A
///
ENTRY       C03408                      Compound
NAME        N-Acetylgalactosaminate
FORMULA     C8H13NO7
MASS        235.0692
DBLINKS     PubChem: 6237
            ChEBI: 28655 38440
            NIKKAJI: J2.705.023I
ATOM        16
            1   C1y C    19.5422  -15.0959
            2   C1y C    18.3199  -15.8035
            3   C1y C    19.5422  -13.6998
            4   N1b N    20.8217  -15.8035
            5   C1y C    17.1041  -15.0959
            6   O1a O    18.3199  -17.1295
            7   O2x O    18.3199  -12.9985
            8   O1a O    20.7517  -12.9985
            9   C5a C    20.8152  -17.1995
            10  C1y C    17.1041  -13.6998
            11  O1a O    15.9075  -15.8035
            12  C1a C    21.9546  -17.9006
            13  O5a O    19.6757  -17.9643
            14  C6a C    15.9075  -12.9985
            15  O6a O    14.8333  -13.9056
            16  O6a O    15.9204  -11.5898
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15   14  16 2
            16    7  10 1
///
ENTRY       C03409                      Compound
NAME        N-Formimino-L-aspartate;
            N-Formimidoyl-L-aspartate
FORMULA     C5H8N2O4
MASS        160.0484
REACTION    R03188 R04214
PATHWAY     ko00340  Histidine metabolism
ENZYME      3.5.2.-         3.5.3.5
DBLINKS     PubChem: 6238
            ChEBI: 48427
            3DMET: B01655
            NIKKAJI: J2.742.121K
ATOM        11
            1   C1c C    19.0488  -13.9436
            2   C1b C    17.8129  -13.3062
            3   N1b N    19.0359  -15.4565
            4   C6a C    20.2978  -13.3190
            5   C6a C    16.6541  -14.0658
            6   C2b C    20.2463  -16.1647
            7   O6a O    21.4887  -14.0595
            8   O6a O    20.2978  -11.9414
            9   O6a O    16.6475  -15.4427
            10  O6a O    15.3729  -13.4350
            11  N2a N    20.2334  -17.5617
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
///
ENTRY       C03410                      Compound
NAME        N-Glycoloyl-neuraminate;
            N-Glycolylneuraminate;
            NeuNGc
FORMULA     C11H19NO10
MASS        325.1009
REMARK
REACTION    R01803 R04215
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.14.18.2       2.7.7.43
DBLINKS     PubChem: 6239
            ChEBI: 29025
            3DMET: B04895
            NIKKAJI: J2.742.226H
ATOM        22
            1   C1y C    25.0254  -15.8323
            2   C1y C    25.0254  -17.2301
            3   O2x O    26.2427  -15.1333
            4   C1c C    23.8138  -15.1333
            5   C1y C    26.2427  -17.9350
            6   N1b N    23.8138  -17.9350
            7   C1z C    27.4542  -15.8323
            8   C1c C    23.8138  -13.7354
            9   O1a O    22.6024  -15.8323
            10  C1x C    27.4542  -17.2301
            11  O1a O    26.2485  -19.3386
            12  C5a C    23.8198  -19.3327
            13  C6a C    28.4386  -14.8305
            14  O1a O    28.7997  -16.1934
            15  C1b C    22.6024  -13.0307
            16  O1a O    25.0312  -13.0307
            17  C1b C    22.6141  -20.0317
            18  O5a O    25.0254  -20.0259
            19  O6a O    29.7956  -15.1916
            20  O6a O    28.0658  -13.4792
            21  O1a O    22.6024  -11.6271
            22  O1a O    21.4025  -19.3386
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Either
            13    7  14 1
            14    8  15 1
            15    8  16 1 #Up
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 2
            20   15  21 1
            21   17  22 1
            22    7  10 1
///
ENTRY       C03411                      Compound
NAME        N-Glycosyl-L-asparagine
FORMULA     C10H18N2O8
MASS        294.1063
DBLINKS     PubChem: 6240
            NIKKAJI: J979.879J
ATOM        20
            1   C1y C    17.7741  -15.1130
            2   O2x O    16.5482  -14.4096
            3   C1y C    17.7741  -16.5195
            4   N1b N    19.1272  -14.3396
            5   C1y C    15.3288  -15.1130
            6   C1y C    16.5482  -17.2163
            7   O1a O    18.9872  -17.2163
            8   C5a C    19.0830  -12.9027
            9   C1y C    15.3288  -16.5195
            10  C1b C    14.1287  -14.4096
            11  O1a O    16.5482  -18.6164
            12  C1b C    20.2378  -12.1414
            13  O5a O    17.8054  -12.2834
            14  O1a O    14.1287  -17.2163
            15  O1a O    13.0513  -15.3130
            16  C1c C    21.4702  -12.7802
            17  C6a C    22.7156  -12.1608
            18  N1a N    21.4702  -14.3600
            19  O6a O    23.9091  -12.8964
            20  O6a O    22.7156  -10.7865
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   17  20 2
            20    6   9 1
///
ENTRY       C03412                      Compound
NAME        N-Palmitoylglycoprotein
REACTION    R01952
ENZYME      2.3.1.96
DBLINKS     PubChem: 6241
///
ENTRY       C03413                      Compound
NAME        N1,N12-Diacetylspermine
FORMULA     C14H30N4O2
MASS        286.2369
DBLINKS     PubChem: 6242
            ChEBI: 28101
            NIKKAJI: J393.742I
ATOM        20
            1   C5a C    27.5976  -15.1036
            2   N1b N    25.9648  -14.3205
            3   C1a C    28.6822  -14.3685
            4   O5a O    27.5917  -16.5196
            5   C1b C    24.8382  -14.9892
            6   C1b C    23.6934  -14.3446
            7   C1b C    22.5667  -15.0133
            8   N1b N    21.4280  -14.2985
            9   C1b C    19.8990  -15.0750
            10  C1b C    18.7603  -14.2903
            11  C1b C    17.5576  -15.0991
            12  C1b C    16.2789  -14.2505
            13  N1b N    14.7334  -15.1473
            14  C1b C    13.5885  -14.3626
            15  C1b C    12.4619  -15.0315
            16  C1b C    11.3230  -14.3927
            17  N1b N    10.1904  -15.0615
            18  C5a C     9.0516  -14.4168
            19  C1a C     9.0336  -13.1033
            20  O5a O     7.9249  -15.0856
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
///
ENTRY       C03414                      Compound
NAME        N2-Malonyl-D-tryptophan
FORMULA     C14H14N2O5
MASS        290.0903
REACTION    R02482
ENZYME      2.3.1.112
DBLINKS     PubChem: 6243
            ChEBI: 15874
            KNApSAcK: C00000118
            NIKKAJI: J2.742.352C
ATOM        21
            1   C8y C    22.2600  -16.1000
            2   C8y C    23.5900  -16.3800
            3   C8y C    21.5600  -17.2900
            4   C8x C    21.5600  -14.8400
            5   C1b C    24.6400  -15.5400
            6   C8x C    23.6600  -17.7800
            7   N4x N    22.4000  -18.3400
            8   C8x C    20.0900  -17.2900
            9   C8x C    20.1600  -14.8400
            10  C1c C    25.9000  -16.1700
            11  C8x C    19.3900  -16.1000
            12  N1b N    25.9000  -17.6400
            13  C6a C    27.0900  -15.5400
            14  C5a C    27.0900  -18.3400
            15  O6a O    28.2800  -16.2400
            16  O6a O    27.0900  -14.1400
            17  O5a O    27.0900  -19.7400
            18  C1b C    28.3053  -17.6449
            19  C6a C    29.4937  -18.3377
            20  O6a O    30.6901  -17.6535
            21  O6a O    29.4880  -19.7399
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1 #Down
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 2
            17    6   7 1
            18    9  11 1
            19   14  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 2
///
ENTRY       C03415                      Compound
NAME        N2-Succinyl-L-ornithine;
            (2S)-5-Amino-2-(3-carboxypropanoylamino)pentanoic acid
FORMULA     C9H16N2O5
MASS        232.1059
REACTION    R04189 R04217 R08937
PATHWAY     ko00330  Arginine and proline metabolism
ENZYME      2.1.3.11        2.6.1.81        3.5.3.23
DBLINKS     PubChem: 6244
            ChEBI: 27574
            PDB-CCD: SUO
            3DMET: B00582
            NIKKAJI: J2.742.381G
ATOM        16
            1   C1c C    19.6341  -16.1526
            2   N1b N    19.6278  -14.7499
            3   C1b C    18.4180  -16.8541
            4   C6a C    20.8440  -16.8541
            5   C5a C    19.6341  -13.3534
            6   C1b C    17.2082  -16.1526
            7   O6a O    20.8440  -18.3206
            8   O6a O    22.0601  -16.1526
            9   C1b C    18.4245  -12.6521
            10  O5a O    20.8440  -12.6521
            11  C1b C    15.9985  -16.8541
            12  C1b C    17.2082  -13.3534
            13  N1a N    14.7822  -16.1526
            14  C6a C    15.9985  -12.6521
            15  O6a O    16.0049  -11.2557
            16  O6a O    14.7887  -13.3600
BOND        15
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 2
///
ENTRY       C03416                      Compound
NAME        N6,N6-Dimethyladenosine
FORMULA     C12H17N5O4
MASS        295.1281
DBLINKS     CAS: 2620-62-4
            PubChem: 6245
            ChEBI: 28284
            PDB-CCD: 26A
            NIKKAJI: J108.278G
ATOM        21
            1   N4y N    20.6264  -14.6624
            2   C8y C    19.3523  -14.2826
            3   C1y C    19.8484  -16.6958
            4   C8x C    21.3797  -13.5661
            5   C8y C    19.3218  -12.9535
            6   N5x N    18.1948  -14.9809
            7   O2x O    18.7399  -15.9485
            8   C1y C    19.4809  -17.9821
            9   N5x N    20.5774  -12.5247
            10  C8y C    18.1519  -12.2982
            11  C8x C    17.0187  -14.3439
            12  C1y C    17.6924  -16.7755
            13  C1y C    18.1457  -18.0189
            14  O1a O    20.4671  -19.0531
            15  N5x N    16.9942  -12.9902
            16  N1c N    18.1274  -10.8465
            17  C1b C    16.4125  -16.4141
            18  O1a O    17.3189  -19.0338
            19  C1a C    19.2727  -10.1605
            20  C1a C    16.9637  -10.1273
            21  O1a O    15.4569  -17.3450
BOND        23
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21    5   9 1
            22   11  15 1
            23   12  13 1
///
ENTRY       C03417                      Compound
NAME        Ngamma-Nitro-L-arginine
FORMULA     C6H13N5O4
MASS        219.0968
ENZYME      1.14.13.39 (I)
DBLINKS     PubChem: 6246
            PDB-CCD: NRG
            NIKKAJI: J4.446F
ATOM        15
            1   N1b N    17.0475  -15.6822
            2   C1b C    18.4689  -15.4646
            3   C2c C    16.4066  -14.5277
            4   C1b C    19.3031  -16.4740
            5   N1b N    14.7873  -14.5614
            6   N2a N    17.1018  -13.3671
            7   C1b C    20.5361  -16.0328
            8   N2b N    13.9834  -13.0563 #+
            9   C1c C    21.6301  -16.7641
            10  O3a O    12.4058  -13.0563
            11  O3a O    13.9834  -11.3698 #-
            12  C6a C    22.8572  -16.3290
            13  N1a N    21.6942  -18.2933
            14  O6a O    23.9332  -17.0845
            15  O6a O    22.8572  -15.0232
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 2
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   12  14 1
            14   12  15 2
///
ENTRY       C03418                      Compound
NAME        Nucleoside 2'-phosphate
FORMULA     C5H10O7PR
REACTION    R03422
ENZYME      3.1.4.37
DBLINKS     PubChem: 6247
            ChEBI: 53010
ATOM        14
            1   C1y C     0.0138   -0.1000
            2   C1y C    -0.8172   -0.1000
            3   C1y C     0.2655    0.6862
            4   O2b O     0.4966   -0.7724
            5   C1y C    -1.0690    0.6862
            6   O1a O    -1.3035   -0.7724
            7   O2x O    -0.4034    1.1655
            8   R   R     1.0483    0.9448
            9   P1b P     1.3172   -0.7724
            10  C1b C    -1.8517    0.9448
            11  O1c O     2.1414   -0.7724
            12  O1c O     1.3172    0.0552
            13  O1c O     1.3172   -1.5931
            14  O1a O    -2.4655    0.3966
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1 #Up
            10    9  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14    5   7 1
///
ENTRY       C03419                      Compound
NAME        Nucleoside 3'-phosphate
FORMULA     C5H10O7PR
REACTION    R03423 R05304
ENZYME      2.7.1.77        3.1.4.16
DBLINKS     PubChem: 6248
ATOM        14
            1   C1y C     0.3000   -0.1172
            2   C1y C     0.0483    0.6690
            3   C1y C     1.1310   -0.1172
            4   O2b O    -0.1897   -0.7862
            5   O2x O     0.7138    1.1517
            6   C1b C    -0.7379    0.9310
            7   C1y C     1.3828    0.6690
            8   O1a O     1.6138   -0.7862
            9   P1b P    -1.0172   -0.7862
            10  O1a O    -1.5276    0.6000
            11  R   R     2.1621    0.9310
            12  O1c O    -1.0207   -1.6103
            13  O1c O    -1.8414   -0.7828
            14  O1c O    -1.0207    0.0379
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14    5   7 1
///
ENTRY       C03422                      Compound
NAME        O-Palmitoylglycoprotein
FORMULA     C20H36N2O4R2
REACTION    R04021
ENZYME      2.3.1.142
DBLINKS     PubChem: 6249
ATOM        28
            1   C1c C    18.0516  -22.0218
            2   C5a C    16.8345  -22.7266
            3   N1b N    18.0516  -20.6242
            4   C1b C    19.2573  -22.7266
            5   N1b N    15.6232  -22.0218
            6   O5a O    16.8345  -24.1301
            7   C5a C    16.8345  -19.9253
            8   O7a O    20.4687  -22.0218
            9   R   R    14.4118  -22.7266
            10  O5a O    16.8345  -18.5275
            11  R   R    15.6232  -20.6242
            12  C7a C    21.6717  -22.6939
            13  C1b C    22.8849  -21.9935
            14  C1b C    24.0980  -22.6939
            15  C1b C    25.3112  -21.9935
            16  C1b C    26.5244  -22.6939
            17  C1b C    27.7376  -21.9935
            18  C1b C    28.9507  -22.6939
            19  C1b C    30.1639  -21.9935
            20  C1b C    31.3771  -22.6939
            21  C1b C    32.5903  -21.9935
            22  C1b C    33.8035  -22.6939
            23  C1b C    35.0167  -21.9935
            24  C1b C    36.2299  -22.6939
            25  C1b C    37.4431  -21.9935
            26  C1b C    38.6562  -22.6939
            27  C1a C    39.8694  -21.9935
            28  O6a O    21.6717  -24.0948
BOND        27
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   12  28 2
///
ENTRY       C03423                      Compound
NAME        O-beta-D-Glucosylzeatin;
            O-beta-D-Glucosyl-trans-zeatin;
            trans-Zeatin-O-glucoside
FORMULA     C16H23N5O6
MASS        381.1648
REACTION    R02118
PATHWAY     ko00908  Zeatin biosynthesis
ENZYME      2.4.1.203
DBLINKS     PubChem: 6250
            ChEBI: 38266
            3DMET: B01656
            NIKKAJI: J510.863B
ATOM        27
            1   C1y C    28.6300  -13.7900
            2   O2x O    29.3300  -12.5300
            3   C1y C    27.2300  -13.7900
            4   C1y C    28.6300  -11.3400
            5   C1y C    26.5300  -12.5300
            6   O1a O    26.5300  -14.9800
            7   C1y C    27.2300  -11.3400
            8   C1b C    29.3300  -10.1500
            9   O1a O    25.1300  -12.6000
            10  O1a O    26.5300  -10.1500
            11  O1a O    28.6300   -8.9600
            12  C8y C    32.4100  -22.3300
            13  C8y C    32.4100  -23.7300
            14  C8y C    33.6000  -21.6300
            15  N5x N    31.0800  -21.8400
            16  N4x N    31.0800  -24.1500
            17  N5x N    33.6000  -24.4300
            18  N5x N    34.8600  -22.3300
            19  N1b N    33.6000  -20.2300
            20  C8x C    30.2400  -23.0300
            21  C8x C    34.8600  -23.7300
            22  C1b C    32.4100  -19.5300
            23  C2b C    32.4100  -18.1300
            24  C2c C    31.2200  -17.4300
            25  C1a C    29.9600  -18.1300
            26  C1b C    31.2200  -16.0300
            27  O2a O    30.0300  -15.3300
BOND        29
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     7  10 1 #Down
            10    8  11 1
            11    5   7 1
            12   12  13 2
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   15  20 2
            20   17  21 2
            21   19  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   16  20 1
            27   18  21 1
            28   26  27 1
            29    1  27 1 #Up
///
ENTRY       C03425                      Compound
NAME        Oleic acid methyl ester;
            Methyl oleate
FORMULA     C19H36O2
MASS        296.2715
DBLINKS     CAS: 112-62-9
            PubChem: 6252
            KNApSAcK: C00030760
            NIKKAJI: J95.401B
ATOM        21
            1   C1b C    21.2399  -15.8227
            2   C1b C    20.0429  -15.1268
            3   C1b C    22.4368  -15.1268
            4   C1b C    18.8396  -15.8227
            5   C1b C    23.6337  -15.8227
            6   C2b C    17.6427  -15.1268
            7   C1b C    24.8307  -15.1268
            8   C2b C    16.4457  -15.8227
            9   C1b C    26.0340  -15.8227
            10  C1b C    15.2490  -15.1268
            11  C7a C    27.2309  -15.1268
            12  C1b C    14.0521  -15.8227
            13  O7a O    28.4279  -15.8227
            14  O6a O    27.2243  -13.7413
            15  C1b C    12.8485  -15.1268
            16  C1a C    30.0215  -15.3025
            17  C1b C    11.6518  -15.8227
            18  C1b C    10.4549  -15.1268
            19  C1b C     9.2579  -15.8227
            20  C1b C     8.0610  -15.1268
            21  C1a C     6.8641  -15.8227
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       C03426                      Compound
NAME        Polysulfate of charonin
DBLINKS     PubChem: 6253
///
ENTRY       C03427                      Compound
NAME        Prephytoene diphosphate
FORMULA     C40H68O7P2
MASS        722.444
REMARK
REACTION    R02065 R04218 R07270
ENZYME      2.5.1.32
DBLINKS     PubChem: 6254
            ChEBI: 17090
            LIPIDMAPS: LMPR01070253
            3DMET: B01657
            NIKKAJI: J2.742.538K
ATOM        49
            1   C1z C    19.4289  -24.5124
            2   C1y C    18.2265  -23.7762
            3   C1y C    19.4166  -23.0645
            4   C1b C    20.6560  -23.8559
            5   C1a C    19.4866  -25.9112
            6   C2b C    16.9811  -24.4265
            7   C1b C    19.3798  -21.8437
            8   C1b C    21.8340  -24.6044
            9   C2c C    15.8031  -23.6903
            10  O2b O    20.5640  -21.0952
            11  C2b C    23.0671  -23.9418
            12  C1b C    14.5700  -24.3468
            13  C1a C    14.5823  -22.9848
            14  P1b P    21.9628  -21.0889
            15  C2c C    24.2572  -24.6841
            16  C1b C    13.3614  -23.6043
            17  O2c O    23.3676  -21.0889
            18  O1c O    21.9628  -19.6964
            19  O1c O    21.9628  -22.4939
            20  C1b C    25.4903  -24.0215
            21  C1a C    24.2326  -26.1136
            22  C2b C    13.3491  -22.2118
            23  P1b P    24.7603  -21.0889
            24  C1b C    26.6866  -24.7640
            25  C2c C    14.5700  -21.5001
            26  O1c O    24.7603  -19.6964
            27  O1c O    26.1651  -21.0889
            28  O1c O    24.7603  -22.4939
            29  C2b C    27.9260  -24.1075
            30  C1b C    14.5577  -20.1013
            31  C1a C    15.6252  -21.9970
            32  C2c C    29.1162  -24.8497
            33  C1b C    15.7602  -19.3957
            34  C1b C    30.3494  -24.1872
            35  C1a C    29.1162  -26.3284
            36  C2b C    15.7602  -17.9969
            37  C1b C    31.5272  -24.9296
            38  C2c C    16.9688  -17.2853
            39  C2b C    32.7665  -24.2731
            40  C1b C    16.9811  -15.9970
            41  C1a C    18.3368  -18.0092
            42  C2c C    33.9506  -25.0154
            43  C1b C    18.3246  -15.2117
            44  C1a C    35.1899  -24.3528
            45  C1a C    33.9751  -26.4387
            46  C2b C    18.3368  -13.8251
            47  C2c C    19.5516  -13.1135
            48  C1a C    19.5639  -11.7367
            49  C1a C    20.8953  -13.8129
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1 #Down
            6     3   7 1 #Up
            7     4   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   20  24 1
            24   22  25 2
            25   23  26 1
            26   23  27 1
            27   23  28 2
            28   24  29 1
            29   25  30 1
            30   25  31 1
            31   29  32 2
            32   30  33 1
            33   32  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   36  38 2
            38   37  39 1
            39   38  40 1
            40   38  41 1
            41   39  42 2
            42   40  43 1
            43   42  44 1
            44   42  45 1
            45   43  46 1
            46   46  47 2
            47   47  48 1
            48   47  49 1
            49    2   3 1
///
ENTRY       C03428                      Compound
NAME        Presqualene diphosphate
FORMULA     C30H52O7P2
MASS        586.3188
REMARK
REACTION    R00702 R02872
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.21
DBLINKS     PubChem: 6255
            ChEBI: 15442
            LIPIDMAPS: LMPR0106010003
            3DMET: B01658
            NIKKAJI: J816.761C
ATOM        39
            1   C1y C    26.1390  -19.4970
            2   C1y C    24.9308  -20.2118
            3   C1z C    26.1390  -20.9123
            4   C1b C    26.1390  -18.0958
            5   C2b C    23.7155  -20.9123
            6   C1b C    27.3542  -20.2118
            7   C1a C    26.1460  -22.3136
            8   O2b O    27.3470  -17.3953
            9   C2c C    22.5073  -20.2118
            10  C1b C    28.5695  -20.9123
            11  P1b P    28.7409  -17.3881
            12  C1b C    21.2920  -20.9123
            13  C1a C    22.5073  -18.8106
            14  C2b C    29.7775  -20.2118
            15  O2c O    30.1421  -17.3881
            16  O1c O    28.7409  -15.9941
            17  O1c O    28.7409  -18.7893
            18  C1b C    20.0840  -20.2118
            19  C2c C    30.9927  -20.9123
            20  P1b P    31.5434  -17.3881
            21  C2b C    18.8688  -20.9123
            22  C1b C    32.2009  -20.2118
            23  C1a C    30.9927  -22.3136
            24  O1c O    32.9373  -17.3881
            25  O1c O    31.5434  -15.9941
            26  O1c O    31.5434  -18.7893
            27  C2c C    17.6606  -20.2118
            28  C1b C    33.4162  -20.9123
            29  C1b C    16.4453  -20.9123
            30  C1a C    17.6606  -18.8106
            31  C2b C    34.6244  -20.2118
            32  C1b C    15.2371  -20.2118
            33  C2c C    35.8397  -20.9123
            34  C2b C    14.0218  -20.9123
            35  C1a C    37.0477  -20.2118
            36  C1a C    35.8397  -22.3136
            37  C2c C    12.8138  -20.2118
            38  C1a C    11.5986  -20.9123
            39  C1a C    12.8138  -18.8106
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1 #Down
            5     3   6 1 #Down
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   14  19 2
            19   15  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 2
            27   22  28 1
            28   27  29 1
            29   27  30 1
            30   28  31 1
            31   29  32 1
            32   31  33 2
            33   32  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 2
            37   37  38 1
            38   37  39 1
            39    2   3 1
///
ENTRY       C03429                      Compound
NAME        Protein 5-hydroxylysine
FORMULA     C7H13N3O3R2
DBLINKS     PubChem: 6256
ATOM        15
            1   C1c C    32.3190  -20.9768
            2   C5a C    31.1081  -21.6788
            3   C1b C    33.5300  -21.6788
            4   N1b N    32.3190  -19.5786
            5   N1b N    29.8913  -20.9768
            6   O5a O    31.1081  -23.0769
            7   C1b C    34.7410  -20.9768
            8   C5a C    33.5300  -18.8767
            9   R   R    28.6803  -21.6788
            10  C1c C    35.9519  -21.6788
            11  O5a O    34.7410  -19.5786
            12  R   R    33.5300  -17.4784
            13  C1b C    37.1687  -20.9768
            14  O1a O    35.9519  -23.0769
            15  N1a N    38.3797  -21.6788
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 1 #Down
            14   13  15 1
///
ENTRY       C03430                      Compound
NAME        Quercetin 7-O-glucoside
FORMULA     C21H22O12
MASS        466.1111
DBLINKS     CAS: 491-50-9
            PubChem: 6257
            ChEBI: 28529
            KNApSAcK: C00005382
            3DMET: B04896
            NIKKAJI: J53.033F
ATOM        33
            1   C8y C    19.5617  -14.0906
            2   C8y C    19.5617  -12.6870
            3   O2x O    20.7922  -14.8020
            4   C8x C    18.3374  -14.8085
            5   C5x C    20.7794  -11.9691
            6   C8y C    18.3374  -11.9883
            7   C1y C    21.9528  -14.0970
            8   C8y C    17.1326  -14.0906
            9   C1y C    22.0100  -12.6741
            10  O5x O    20.7730  -10.5720
            11  C8x C    17.1326  -12.6870
            12  O1a O    18.3311  -10.5911
            13  C8y C    23.0878  -14.7956
            14  O2a O    15.9148  -14.7828
            15  O1a O    23.2150  -11.9755
            16  C8x C    24.2928  -14.1035
            17  C8x C    23.0941  -16.1928
            18  C1y C    14.7035  -15.4815
            19  C8y C    25.5041  -14.7891
            20  C8x C    24.2928  -16.8978
            21  O2x O    13.4920  -14.7828
            22  C1y C    14.7035  -16.8722
            23  C8y C    25.5041  -16.1865
            24  O1a O    26.7026  -14.0906
            25  C1y C    12.2807  -15.4815
            26  C1y C    13.4920  -17.5772
            27  O1a O    15.9148  -17.5772
            28  O1a O    26.7154  -16.8787
            29  C1y C    12.2807  -16.8722
            30  C1b C    11.0885  -14.7828
            31  O1a O    13.4920  -18.9680
            32  O1a O    11.0885  -17.5772
            33  O1a O    10.0183  -15.6865
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   13  16 2
            16   13  17 1
            17   18  14 1 #Up
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   19  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   25  29 1
            29   25  30 1 #Up
            30   26  31 1 #Up
            31   29  32 1 #Down
            32   30  33 1
            33    7   9 1
            34    8  11 2
            35   20  23 1
            36   26  29 1
///
ENTRY       C03431                      Compound
NAME        S-Inosyl-L-homocysteine
FORMULA     C14H19N5O6S
MASS        385.1056
REACTION    R00193
ENZYME      3.5.4.28
DBLINKS     PubChem: 6258
            ChEBI: 17010
            PDB-CCD: SIB
            NIKKAJI: J2.147.003A
ATOM        26
            1   N4y N    27.3076  -15.5849
            2   C8y C    25.0050  -15.5849
            3   C1y C    26.3375  -17.8758
            4   C8x C    27.3134  -14.2582
            5   C8y C    25.0050  -14.2582
            6   N5x N    23.8478  -16.2628
            7   O2x O    25.2445  -17.0926
            8   C1y C    25.9401  -19.1147
            9   N5x N    26.1563  -13.5802
            10  C8y C    23.8478  -13.5919
            11  C8x C    22.7140  -15.5849
            12  C1y C    24.1810  -17.8524
            13  C1y C    24.6017  -19.1147
            14  O1a O    26.7233  -20.1726
            15  N5x N    22.7140  -14.2582
            16  O1a O    23.8478  -12.2830
            17  C1b C    22.9362  -17.4666
            18  O1a O    23.8478  -20.1843
            19  S2a S    22.1472  -18.5069
            20  C1b C    20.8380  -18.3434
            21  C1b C    20.3296  -17.1336
            22  C1c C    19.0147  -16.9582
            23  C6a C    18.3251  -15.8303
            24  N1a N    18.2490  -18.0861
            25  O6a O    18.9503  -14.6790
            26  O6a O    17.0043  -15.8828
BOND        28
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   23  26 2
            26    5   9 1
            27   11  15 1
            28   12  13 1
///
ENTRY       C03433                      Compound
NAME        Streptamine 4-phosphate
FORMULA     C6H15N2O7P
MASS        258.0617
DBLINKS     PubChem: 6260
            NIKKAJI: J2.742.573I
ATOM        16
            1   P1b P    15.9763  -16.1655
            2   O2b O    17.3810  -16.1655
            3   O1c O    14.6547  -16.1655
            4   O1c O    15.9828  -14.8372
            5   O1c O    15.9700  -17.4872
            6   C1y C    18.5932  -15.4728
            7   C1y C    19.7990  -16.1912
            8   C1y C    18.5932  -14.0617
            9   C1y C    21.0240  -15.4728
            10  N1a N    19.7927  -17.5828
            11  C1y C    19.7990  -13.3690
            12  O1a O    17.3810  -13.3690
            13  C1y C    21.0240  -14.0617
            14  O1a O    22.2298  -16.1718
            15  O1a O    19.7927  -11.9708
            16  N1a N    22.2298  -13.3627
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1 #Up
            15   13  16 1 #Down
            16   11  13 1
///
ENTRY       C03434                      Compound
NAME        Tetrachlorohydroquinone;
            2,3,5,6-Tetrachlorohydroquinone
FORMULA     C6H2Cl4O2
MASS        245.8809
REACTION    R03982 R05402 R07191
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.8.99.-        1.14.13.50
DBLINKS     CAS: 87-87-6
            PubChem: 6261
            ChEBI: 17042
            KNApSAcK: C00007485
            3DMET: B00583
            NIKKAJI: J54.019F
ATOM        12
            1   C8y C    28.8337  -18.3569
            2   C8y C    27.6284  -17.6452
            3   C8y C    30.0581  -17.6452
            4   O1a O    28.8337  -19.7480
            5   C8y C    27.6284  -16.2348
            6   X   Cl   26.4165  -18.3376
            7   C8y C    30.0581  -16.2348
            8   X   Cl   31.2698  -18.3376
            9   C8y C    28.8337  -15.5359
            10  X   Cl   26.4230  -15.5359
            11  X   Cl   31.2635  -15.5359
            12  O1a O    28.8337  -14.1447
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12    7   9 1
///
ENTRY       C03437                      Compound
NAME        beta-D-Fructofuranoside
FORMULA     C6H11O6R
DBLINKS     PubChem: 6262
ATOM        13
            1   C1z C    18.7921  -14.1145
            2   C1y C    18.3719  -15.4068
            3   O2x O    17.6524  -13.2803
            4   C1b C    19.7662  -13.1212
            5   O1a O    20.0590  -14.5792
            6   C1y C    16.9841  -15.4068
            7   O1a O    19.1868  -16.5399
            8   C1y C    16.5321  -14.0953
            9   O2a O    21.0393  -13.6370
            10  O1a O    16.1754  -16.5463
            11  C1b C    15.2078  -13.6751
            12  R   R    22.4081  -13.0512
            13  O1a O    14.3674  -14.7828
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    8  11 1 #Up
            11    9  12 1
            12   11  13 1
            13    6   8 1
///
ENTRY       C03438                      Compound
NAME        beta-Lactam antibiotics
FORMULA     C6H3NO3SR2
PATHWAY     ko00312  beta-Lactam resistance
ENZYME      3.4.16.4 (I)
DBLINKS     PubChem: 6263
ATOM        13
            1   N1y N    -0.2759   -0.1069
            2   C1y C    -0.5310    0.6759
            3   C2y C     0.5483   -0.1069
            4   C5x C    -1.0586   -0.3621
            5   C1y C    -1.3103    0.4207
            6   S2x S     0.1345    1.1655
            7   C2y C     0.8034    0.6759
            8   C6a C     1.0310   -0.7759
            9   O5x O    -1.4310   -1.0966
            10  R   R    -2.0483    0.7966
            11  R   R     1.5897    0.9310
            12  O6a O     0.6966   -1.5276
            13  O6a O     1.8517   -0.6897
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13    4   5 1
            14    6   7 1
///
ENTRY       C03440                      Compound
NAME        cis-4-Hydroxy-D-proline
FORMULA     C5H9NO3
MASS        131.0582
REACTION    R03296 R04221
PATHWAY     ko00330  Arginine and proline metabolism
ENZYME      1.4.3.3         5.1.1.8
DBLINKS     CAS: 2584-71-6
            PubChem: 6264
            ChEBI: 16231
            PDB-CCD: 0AZ
            3DMET: B01659
            NIKKAJI: J192.095B
ATOM        9
            1   C1y C    18.8811  -14.9429
            2   C1x C    18.8811  -13.6489
            3   N1x N    17.7660  -15.5930
            4   C6a C    20.0080  -15.5930
            5   C1y C    16.6449  -13.6489
            6   C1x C    16.6449  -14.9429
            7   O6a O    20.0080  -17.0268
            8   O6a O    21.1291  -14.9429
            9   O1a O    15.5867  -12.8707
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1 #Down
            9     5   6 1
///
ENTRY       C03441                      Compound
NAME        cis-4-Hydroxy-L-proline
FORMULA     C5H9NO3
MASS        131.0582
DBLINKS     CAS: 618-27-9
            PubChem: 6265
            ChEBI: 28397
            PDB-CCD: HZP
            NIKKAJI: J191.775G
ATOM        9
            1   C1y C    18.8811  -14.9429
            2   C1x C    18.8811  -13.6489
            3   N1x N    17.7660  -15.5930
            4   C6a C    20.0080  -15.5930
            5   C1y C    16.6449  -13.6489
            6   C1x C    16.6449  -14.9429
            7   O6a O    20.0080  -17.0968
            8   O6a O    21.1291  -14.9429
            9   O1a O    15.6567  -12.8007
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1 #Up
            9     5   6 1
///
ENTRY       C03442                      Compound
NAME        dTDP-L-dihydrostreptose
FORMULA     C16H26N2O15P2
MASS        548.0808
REACTION    R04222 R05516
PATHWAY     ko00521  Streptomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.2.27
DBLINKS     PubChem: 6266
            ChEBI: 16081
            3DMET: B01660
            NIKKAJI: J2.742.584D
ATOM        35
            1   C1y C    28.0085  -17.0092
            2   N4y N    28.7295  -14.9665
            3   O2x O    26.8828  -16.2059
            4   C1x C    27.5785  -18.3245
            5   C8y C    27.5405  -14.2583
            6   C8x C    29.9437  -14.2583
            7   C1y C    25.7825  -17.0092
            8   C1y C    26.1999  -18.3245
            9   N4x N    27.5405  -12.8668
            10  O5x O    26.3516  -14.9412
            11  C8y C    29.9437  -12.8668
            12  C1b C    24.4734  -16.5791
            13  O1a O    25.3841  -19.4313
            14  C8y C    28.7357  -12.1776
            15  C1a C    31.1325  -12.1776
            16  O2b O    23.4490  -17.4961
            17  O5x O    28.7295  -10.8053
            18  P1b P    22.0704  -17.4897
            19  O2c O    20.6980  -17.4897
            20  O1c O    22.0704  -16.1175
            21  O1c O    22.0704  -18.8685
            22  P1b P    19.3193  -17.4897
            23  O2b O    17.9471  -17.4961
            24  O1c O    19.3193  -16.1175
            25  O1c O    19.3193  -18.8685
            26  C1y C    16.6443  -17.9262
            27  C1y C    16.2206  -19.2415
            28  O2x O    15.5250  -17.1229
            29  C1z C    14.8356  -19.2415
            30  O1a O    17.0301  -20.3545
            31  C1y C    14.4182  -17.9262
            32  C1b C    14.0199  -20.3483
            33  O1a O    13.4950  -19.5894
            34  C1a C    13.1091  -17.4961
            35  O1a O    14.5763  -21.6067
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1 #Up
            32   29  33 1
            33   31  34 1 #Down
            34   32  35 1
            35    7   8 1
            36   11  14 1
            37   29  31 1
///
ENTRY       C03444                      Compound
NAME        p-Chloromercuribenzoate;
            p-Chloromercuribenzoic acid
FORMULA     C7H5ClHgO2
MASS        357.9684
ENZYME      3.4.21.48 (I)
DBLINKS     CAS: 59-85-8
            PubChem: 6268
            ChEBI: 28420
            PDB-CCD: BE7
            NIKKAJI: J36.999C
ATOM        11
            1   C8y C    18.6168  -13.2687
            2   C8x C    17.4485  -13.9398
            3   C8x C    19.8037  -13.9398
            4   C6a C    18.6168  -11.9840
            5   C8x C    17.4485  -15.3069
            6   C8x C    19.8037  -15.3069
            7   O6a O    19.7849  -11.3129
            8   O6a O    17.4421  -11.3191
            9   C8y C    18.6168  -16.0029
            10  Z   Hg   18.6168  -17.4215
            11  X   Cl   17.0817  -18.3971
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     9  10 1
            10   10  11 1
            11    6   9 1
///
ENTRY       C03446                      Compound
NAME        tRNA containing ribothymidine at position 54;
            tRNA TpsiC
FORMULA     C10H15N2O9P(C5H8O6PR)n(C5H8O6PR)n
COMMENT     ribothymidine (T) at position 54, pseudouridine (psi) at position 55
            and cytidine (C) at position 56
REACTION    R00594 R03704
ENZYME      2.1.1.35        2.1.1.74
DBLINKS     PubChem: 6269
ATOM        48
            1   C1y C    18.3400  -23.3100
            2   C1y C    19.7400  -23.3100
            3   C1y C    20.1600  -21.9800
            4   C1y C    19.0400  -21.1400
            5   O2x O    17.9200  -21.9800
            6   O2b O    20.7200  -24.2900
            7   C1b C    17.1500  -24.0100
            8   R   R    18.3400  -19.9500
            9   O2b O    15.7500  -24.0100
            10  P1b P    14.3500  -24.0100
            11  O1c O    14.3500  -25.4100
            12  O1c O    14.3500  -22.6100
            13  O1c O    12.9500  -24.0100
            14  C1y C    27.6500  -23.5900
            15  C1y C    29.0500  -23.5900
            16  C1y C    29.4700  -22.2600
            17  C1y C    28.3500  -21.4200
            18  O2x O    27.2300  -22.2600
            19  O2b O    29.8200  -24.4300
            20  C1b C    26.4600  -24.2900
            21  O2b O    25.0600  -24.2900
            22  P1b P    23.6600  -24.2900
            23  O1c O    23.6600  -25.6900
            24  O1c O    23.6600  -22.8900
            25  C1y C    36.3300  -23.7300
            26  C1y C    37.7300  -23.7300
            27  C1y C    38.1500  -22.4000
            28  C1y C    37.0300  -21.5600
            29  O2x O    35.9100  -22.4000
            30  O1a O    38.7100  -24.7100
            31  C1b C    35.1400  -24.4300
            32  R   R    36.3300  -20.3700
            33  O2b O    33.7400  -24.4300
            34  P1b P    32.3400  -24.4300
            35  O1c O    32.3400  -25.8300
            36  O1c O    32.3400  -23.0300
            37  O1a O    21.1499  -20.9901
            38  O1a O    30.4599  -21.2701
            39  O1a O    39.1399  -21.4101
            40  C8y C    26.5300  -17.7800
            41  C8x C    26.5300  -19.1800
            42  N4y N    27.7424  -19.8800
            43  C8y C    28.9549  -19.1800
            44  N4x N    28.9549  -17.7800
            45  C8y C    27.7424  -17.0800
            46  O5x O    30.1673  -19.8800
            47  O5x O    27.7424  -15.6800
            48  C1a C    25.3176  -17.0800
BOND        51
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39    3  37 1 #Down
            40   16  38 1 #Down
            41   27  39 1 #Down
            42   40  41 2
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   40  45 1
            48   43  46 2
            49   45  47 2
            50   17  42 1 #Up
            51   40  48 1
BRACKET     1    14.0000  -26.6700   14.0000  -19.3200
            1    22.1200  -19.3200   22.1200  -26.6700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  38
  REPEAT    1
            2    31.9900  -27.0900   31.9900  -19.7400
            2    40.1100  -19.7400   40.1100  -27.0900
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  40
  REPEAT    2
///
ENTRY       C03448                      Compound
NAME        (+)-exo-5-Hydroxycamphor
FORMULA     C10H16O2
MASS        168.115
REMARK
REACTION    R03818
ENZYME      1.14.15.1
DBLINKS     PubChem: 6270
            ChEBI: 15398
            LIPIDMAPS: LMPR0102120010
            3DMET: B04897
            NIKKAJI: J381.144A
ATOM        12
            1   C1z C    18.4836  -15.5999
            2   C1z C    17.8963  -13.4923
            3   C5x C    19.6385  -16.1806
            4   C1x C    17.2699  -16.2198
            5   C1a C    17.8637  -16.9162
            6   C1y C    18.8490  -14.4645
            7   C1a C    18.4053  -12.1221
            8   C1a C    16.8326  -12.6898
            9   C1x C    20.1083  -15.1953
            10  O5x O    20.0953  -17.5247
            11  C1y C    17.8507  -15.1823
            12  O1a O    16.7870  -14.2361
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 2
            10    4  11 1
            11   11  12 1
            12    6   9 1
            13    6  11 1
///
ENTRY       C03450                      Compound
NAME        (3-Arylcarbonyl)-alanine
FORMULA     C10H11NO3
MASS        193.0739
DBLINKS     PubChem: 6271
            NIKKAJI: J2.742.593C
ATOM        14
            1   C8y C    16.4701  -14.9275
            2   C5a C    16.4765  -13.5478
            3   C8x C    17.6725  -15.6298
            4   C8x C    15.2676  -15.6171
            5   C1b C    17.6725  -12.8708
            6   O5a O    15.2803  -12.8644
            7   C8x C    17.6725  -17.0222
            8   C8x C    15.2614  -16.9968
            9   C1c C    19.1215  -13.6491
            10  C8x C    16.4638  -17.6991
            11  C6a C    20.4441  -13.1934
            12  N1a N    19.1089  -14.9970
            13  O6a O    21.5643  -13.9908
            14  O6a O    20.4441  -11.8203
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14    8  10 1
///
ENTRY       C03451                      Compound
NAME        (R)-S-Lactoylglutathione;
            S-D-Lactoylglutathione
FORMULA     C13H21N3O8S
MASS        379.1049
REACTION    R01736 R02530 R03082
PATHWAY     ko00620  Pyruvate metabolism
ENZYME      3.1.2.6         4.4.1.5
DBLINKS     PubChem: 6272
            ChEBI: 15694
            KNApSAcK: C00019550
            3DMET: B01661
            NIKKAJI: J524.698I
ATOM        25
            1   C1c C    19.4210  -12.9637
            2   N1b N    18.2469  -12.2865
            3   C1b C    19.4396  -14.5604
            4   C5a C    20.5890  -12.2865
            5   C5a C    17.0788  -12.9637
            6   S2a S    18.1413  -15.3121
            7   N1b N    21.9168  -13.2744
            8   O5a O    20.5890  -10.9322
            9   C1b C    15.9108  -12.2865
            10  O5a O    17.0788  -14.3119
            11  C5a C    18.1413  -16.6603
            12  C1b C    23.2340  -12.2526
            13  C1b C    14.7366  -12.9637
            14  C1c C    19.3091  -17.3375
            15  O5a O    16.9732  -17.3375
            16  C6a C    24.4081  -12.9297
            17  C1c C    13.5686  -12.2865
            18  C1a C    20.4835  -16.6603
            19  O1a O    19.3091  -18.6918
            20  O6a O    24.4018  -14.2779
            21  O6a O    25.5762  -12.2463
            22  C6a C    12.4006  -12.9637
            23  N1a N    13.5686  -10.9322
            24  O6a O    11.2327  -12.2804
            25  O6a O    12.4006  -14.3119
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   16  20 1
            20   16  21 2
            21   17  22 1 #Up
            22   17  23 1
            23   22  24 1
            24   22  25 2
///
ENTRY       C03453                      Compound
NAME        (Z)-5-Oxohex-2-enedioate;
            gamma-Oxalocrotonate;
            4-Oxalocrotonate
FORMULA     C6H6O5
MASS        158.0215
REACTION    R02602 R03246 R03887 R03966 R04223
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00380  Tryptophan metabolism
            ko00628  Fluorene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.35      3.5.99.5        4.1.1.77        4.1.1.-
            5.3.2.-
DBLINKS     PubChem: 6273
            ChEBI: 32808
            3DMET: B00584
            NIKKAJI: J2.366.164K
ATOM        11
            1   C1b C    25.6135  -15.7797
            2   C5a C    26.8196  -15.0853
            3   C2b C    25.6135  -17.1765
            4   C6a C    28.0385  -15.7797
            5   O5a O    26.8196  -13.6883
            6   C2b C    24.4002  -17.8852
            7   O6a O    28.1025  -17.1765
            8   O6a O    29.2518  -15.0795
            9   C6a C    23.1883  -17.1765
            10  O6a O    23.1940  -15.7797
            11  O6a O    21.9750  -17.8911
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       C03454                      Compound
NAME        1-Alkenyl-2-acylglycerol
FORMULA     C6H8O4R2
REMARK
REACTION    R03110 R07381 R07383 R07384
PATHWAY     ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.8.1         2.7.8.22        3.1.3.-         3.1.4.3
DBLINKS     PubChem: 6274
            ChEBI: 16903
ATOM        12
            1   C1c C    15.6944  -14.2156
            2   C1b C    15.7061  -16.0145
            3   C1b C    15.7061  -12.5218
            4   O7a O    14.1700  -14.2449
            5   O1a O    17.0086  -16.0145
            6   O2a O    17.0086  -12.5218
            7   C7a C    12.8558  -14.2449
            8   C2b C    17.6919  -11.3478
            9   O6a O    12.8500  -12.9364
            10  R   R    11.5534  -14.2449
            11  C2b C    19.0469  -11.3478
            12  R   R    19.7244  -10.1739
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 2
            9     7  10 1
            10    8  11 2
            11   11  12 1
///
ENTRY       C03455                      Compound
NAME        11-cis-Retinyl palmitate
FORMULA     C36H60O2
MASS        524.4593
REMARK
REACTION    R03049 R08381 R08389
PATHWAY     ko00830  Retinol metabolism
ENZYME      2.3.1.76        2.3.1.135       3.1.1.63
DBLINKS     PubChem: 6275
            ChEBI: 16254
            3DMET: B00585
            NIKKAJI: J1.321.777G
ATOM        38
            1   C2y C    18.2000  -20.3700
            2   C1z C    18.2000  -21.7700
            3   C2y C    16.9400  -19.6700
            4   C2b C    19.3900  -19.6700
            5   C1x C    16.9400  -22.5400
            6   C1a C    18.2000  -23.4500
            7   C1a C    19.4600  -21.4200
            8   C1x C    15.7500  -20.3700
            9   C1a C    17.0100  -18.3400
            10  C2b C    20.5800  -20.3700
            11  C1x C    15.7500  -21.7700
            12  C2c C    21.7700  -19.6700
            13  C2b C    22.9600  -20.3700
            14  C1a C    21.7700  -18.2700
            15  C2b C    24.2200  -19.6700
            16  C2b C    25.4100  -20.3700
            17  C2c C    25.4100  -21.7700
            18  C2b C    26.6000  -22.4700
            19  C1a C    24.2200  -22.4700
            20  C1b C    26.6000  -23.8700
            21  O7a O    27.8600  -24.5700
            22  C7a C    29.0500  -23.8700
            23  C1b C    30.2400  -24.5700
            24  O6a O    29.0500  -22.4700
            25  C1b C    31.4300  -23.8700
            26  C1b C    32.6900  -24.5700
            27  C1b C    33.8800  -23.8700
            28  C1b C    35.0700  -24.5700
            29  C1b C    36.2600  -23.8700
            30  C1b C    37.4500  -24.5000
            31  C1b C    37.4500  -25.9000
            32  C1b C    36.2600  -26.6000
            33  C1b C    35.0700  -25.9000
            34  C1b C    33.8800  -26.6000
            35  C1b C    32.6200  -25.9000
            36  C1b C    31.4300  -26.6000
            37  C1b C    30.2400  -25.9000
            38  C1a C    29.0500  -26.6000
BOND        38
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19    8  11 1
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   22  24 2
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
///
ENTRY       C03456                      Compound
NAME        2''-Nucleotidylkanamycin
FORMULA     C23H44N4O17PR
DBLINKS     PubChem: 6276
ATOM        46
            1   O2a O    26.3200  -14.5600
            2   C1y C    27.5800  -13.8600
            3   O2x O    28.7700  -14.5600
            4   C1y C    29.9600  -13.8600
            5   C1y C    29.9600  -12.4600
            6   C1y C    28.7700  -11.7600
            7   C1y C    27.5100  -12.4600
            8   C1b C    31.2200  -14.5600
            9   N1a N    31.2200  -15.9600
            10  O1a O    26.3200  -11.7600
            11  C1y C    26.3900  -15.9600
            12  C1y C    27.5800  -16.6600
            13  C1x C    27.5800  -18.0600
            14  C1y C    26.3900  -18.7600
            15  C1y C    25.2000  -18.0600
            16  C1y C    25.1300  -16.6600
            17  N1a N    28.7700  -15.9600
            18  N1a N    26.3900  -20.1600
            19  O1a O    23.9400  -16.0300
            20  O2a O    24.0100  -18.8300
            21  C1y C    22.7500  -19.5300
            22  C1y C    22.7500  -20.9300
            23  C1y C    21.5600  -21.6300
            24  C1y C    20.3700  -20.9300
            25  C1y C    20.3700  -19.5300
            26  O2x O    21.5600  -18.8300
            27  O2b O    24.0100  -21.6300
            28  O1a O    19.1100  -21.6300
            29  C1b C    19.1100  -18.8300
            30  N1a N    21.5600  -23.0300
            31  O1a O    17.9200  -19.5300
            32  O1a O    28.7000  -10.3600
            33  O1a O    31.1500  -11.7600
            34  R   R    31.3600  -22.1900
            35  C1y C    30.0300  -22.6100
            36  O2x O    28.9100  -21.7000
            37  C1y C    29.6100  -23.8700
            38  C1y C    27.7900  -22.5400
            39  C1y C    28.2100  -23.8700
            40  O1a O    30.3100  -24.9900
            41  C1b C    26.4600  -22.1200
            42  O1a O    27.7900  -25.1300
            43  O2b O    25.4100  -23.0300
            44  P1b P    24.0100  -23.0300
            45  O1c O    24.0100  -24.4300
            46  O1c O    22.6800  -23.0300
BOND        49
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   23  30 1 #Up
            25   13  14 1
            26   29  31 1
            27   14  15 1
            28    6  32 1 #Up
            29   15  16 1
            30    5  33 1 #Down
            31   16  11 1
            32    2   1 1 #Down
            33   12  17 1 #Up
            34    4   8 1 #Up
            35   14  18 1 #Up
            36   35  34 1 #Up
            37   35  36 1
            38   35  37 1
            39   36  38 1
            40   37  39 1
            41   37  40 1 #Down
            42   38  41 1 #Up
            43   39  42 1 #Down
            44   41  43 1
            45   43  44 1
            46   44  45 1
            47   44  46 2
            48   44  27 1
            49   38  39 1
///
ENTRY       C03457                      Compound
NAME        2''-Nucleotidylsisomicin
FORMULA     C24H45N5O13PR
DBLINKS     PubChem: 6277
ATOM        44
            1   C1y C    21.8674  -12.1299
            2   C1y C    21.8674  -13.4826
            3   O2a O    20.5675  -11.3896
            4   O2x O    23.0277  -11.4595
            5   C1y C    23.0393  -14.1472
            6   O2b O    20.4040  -15.4475
            7   C1y C    19.4189  -10.7308
            8   C1x C    24.1996  -12.1299
            9   C1z C    24.1996  -13.4826
            10  N1b N    23.0219  -15.4999
            11  P1b P    20.3981  -16.7827
            12  C1y C    18.2470  -11.4130
            13  C1y C    19.4189   -9.3840
            14  C1a C    26.1178  -13.9140
            15  O1a O    24.7651  -14.9285
            16  C1a C    24.0305  -16.6721
            17  O2b O    21.7333  -16.7827
            18  O1c O    20.3981  -18.1177
            19  O1c O    19.0630  -16.7827
            20  C1y C    17.0868  -10.7308
            21  O1a O    18.2411  -12.7481
            22  C1x C    18.2470   -8.7134
            23  N1a N    20.5733   -8.7134
            24  C1b C    22.0832  -18.1704
            25  O2a O    16.0956  -11.5471
            26  C1y C    17.0868   -9.3840
            27  C1y C    23.3542  -18.5843
            28  C1y C    14.5913  -11.9669
            29  N1a N    15.9382   -8.7134
            30  O2x O    24.4270  -17.7913
            31  C1y C    23.7623  -19.8553
            32  O2x O    13.4252  -11.3022
            33  C1y C    14.5913  -13.3195
            34  C1y C    25.5115  -18.5726
            35  C1y C    25.1093  -19.8495
            36  O1a O    22.9810  -20.9223
            37  C2y C    12.2649  -11.9669
            38  C1x C    13.4252  -14.0075
            39  N1a N    15.7516  -13.9899
            40  R   R    26.9342  -17.3949
            41  O1a O    25.9021  -20.9223
            42  C2x C    12.2649  -13.3195
            43  C1b C    11.1106  -11.3022
            44  N1a N     9.9561  -11.9669
BOND        47
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    9  14 1 #Up
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   12  21 1 #Up
            21   13  22 1
            22   13  23 1 #Up
            23   17  24 1
            24   20  25 1 #Down
            25   20  26 1
            26   27  24 1 #Up
            27   28  25 1 #Down
            28   26  29 1 #Up
            29   27  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 1 #Down
            36   32  37 1
            37   33  38 1
            38   33  39 1 #Down
            39   34  40 1 #Up
            40   35  41 1 #Down
            41   37  42 2
            42   37  43 1
            43   43  44 1
            44    8   9 1
            45   22  26 1
            46   34  35 1
            47   38  42 1
///
ENTRY       C03458                      Compound
NAME        2,3,6-Trihydroxypyridine
FORMULA     C5H5NO3
MASS        127.0269
REACTION    R04130 R07948 R07949
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      1.14.13.10
DBLINKS     PubChem: 6278
            ChEBI: 16683
            3DMET: B00586
            NIKKAJI: J1.264.112E
ATOM        9
            1   C8y C    19.6371  -14.0795
            2   C8y C    19.6371  -15.4877
            3   N5x N    18.4148  -13.3820
            4   O1a O    20.8403  -13.3820
            5   C8x C    18.4148  -16.1979
            6   O1a O    20.8403  -16.1788
            7   C8y C    17.2115  -14.0795
            8   C8x C    17.2115  -15.4877
            9   O1a O    16.0020  -13.3820
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7   8 2
///
ENTRY       C03459                      Compound
NAME        2-Hydroxy-3-oxosuccinate;
            Oxaloglycolate
FORMULA     C4H4O6
MASS        148.0008
REACTION    R01749 R01750 R02545 R03128 R06180
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
ENZYME      1.1.1.92        1.1.1.93
DBLINKS     PubChem: 6279
            ChEBI: 17778
            3DMET: B00587
            NIKKAJI: J1.796.992G
ATOM        10
            1   C1c C    19.0148  -14.4226
            2   C5a C    17.8052  -15.1174
            3   C6a C    20.2244  -15.1174
            4   O1a O    19.0148  -13.0199
            5   C6a C    16.5890  -14.4226
            6   O5a O    17.8052  -16.6601
            7   O6a O    20.2244  -16.6601
            8   O6a O    21.4405  -14.4226
            9   O6a O    16.5956  -13.0199
            10  O6a O    15.3795  -15.1240
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
///
ENTRY       C03460                      Compound
NAME        2-Methylprop-2-enoyl-CoA;
            Methacrylyl-CoA;
            Methylacrylyl-CoA
FORMULA     C25H40N7O17P3S
MASS        835.1414
REACTION    R02661 R04224
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko01100  Metabolic pathways
ENZYME      1.3.99.2        1.3.99.3        1.3.99.12       1.3.99.-
            4.2.1.17
DBLINKS     PubChem: 6280
            ChEBI: 27754
            PDB-CCD: 2MC
            3DMET: B04898
            NIKKAJI: J2.076.063J
ATOM        53
            1   N4y N     0.7897    2.7586
            2   C1y C     0.4793    1.4552
            3   C8y C    -0.5207    2.7586
            4   C8x C     0.7897    3.5172
            5   C1y C     0.2517    0.7517
            6   O2x O    -0.1414    1.9035
            7   C8y C    -0.5207    3.5172
            8   N5x N    -1.1793    2.3759
            9   N5x N     0.1345    3.8966
            10  C1y C    -0.5138    0.7517
            11  O1a O     0.6931    0.1448
            12  C1y C    -0.7517    1.4655
            13  C8y C    -1.1793    3.8897
            14  C8x C    -1.8276    2.7586
            15  O2b O    -0.9000    0.2138
            16  C1b C    -1.4552    1.6862
            17  N5x N    -1.8276    3.5172
            18  N1a N    -1.1828    4.6414
            19  P1b P    -1.6965    0.2172
            20  O2b O    -2.4793    1.2034
            21  O1c O    -1.6379    0.9310
            22  O1c O    -2.4310    0.2000
            23  O1c O    -1.7035   -0.5379
            24  P1b P    -3.6759    1.1897
            25  O2c O    -3.6793   -0.4000
            26  O1c O    -3.6724    1.9448
            27  O1c O    -4.4310    1.2000
            28  P1b P    -3.6724   -1.9276
            29  O2b O    -2.8931   -1.9138
            30  O1c O    -3.6862   -2.8172
            31  O1c O    -4.4276   -1.9172
            32  C1b C    -2.2448   -1.5379
            33  C1d C    -1.5966   -1.9138
            34  C1c C    -0.6793   -1.5586
            35  C1a C    -1.5828   -2.5828
            36  C1a C    -1.5828   -1.1379
            37  C5a C    -0.0310   -1.9345
            38  O1a O    -0.6793   -0.8103
            39  N1b N     0.6207   -1.5586
            40  O5a O    -0.0310   -2.6862
            41  C1b C     1.2690   -1.9345
            42  C1b C     1.9172   -1.5586
            43  C5a C     2.5690   -1.9345
            44  N1b N     3.2172   -1.5586
            45  O5a O     2.5690   -2.6862
            46  C1b C     3.8655   -1.9345
            47  C1b C     4.5172   -1.5586
            48  S2a S     5.1655   -1.9345
            49  C5a C     5.8138   -1.5586
            50  C2c C     6.4621   -1.9345
            51  O5a O     5.8172   -0.8103
            52  C1a C     6.4621   -2.6828
            53  C2a C     7.1138   -1.5586
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53    7   9 1
            54   10  12 1
            55   14  17 1
///
ENTRY       C03461                      Compound
NAME        2-trans,6-trans-Farnesal;
            trans,trans-Farnesal;
            Farnesal
FORMULA     C15H24O
MASS        220.1827
REMARK
REACTION    R03264
PATHWAY     ko00909  Sesquiterpenoid biosynthesis
ENZYME      1.1.1.216
DBLINKS     CAS: 502-67-0
            PubChem: 6281
            ChEBI: 15894
            3DMET: B00588
            NIKKAJI: J102.721B
ATOM        16
            1   C2c C    -0.5276    0.0241
            2   C2b C     0.1207   -0.3517
            3   C1b C    -1.1759   -0.3517
            4   C1a C    -0.5276    0.7724
            5   C1b C     0.7724    0.0241
            6   C1b C    -1.8276    0.0241
            7   C1b C     1.4207   -0.3517
            8   C2b C    -2.4759   -0.3517
            9   C2c C     2.0690    0.0241
            10  C2c C    -3.1241    0.0241
            11  C2b C     2.7207   -0.3517
            12  C1a C     2.0690    0.7724
            13  C1a C    -3.7759   -0.3517
            14  C1a C    -3.1241    0.7724
            15  C4a C     3.3690    0.0241
            16  O4a O     4.0172   -0.3517
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   15  16 2
///
ENTRY       C03462                      Compound
NAME        3''-Adenylylstreptomycin
FORMULA     C31H51N12O18P
MASS        910.3182
REACTION    R02226
ENZYME      2.7.7.47
DBLINKS     PubChem: 6282
            ChEBI: 29076
            NIKKAJI: J2.742.630A
ATOM        62
            1   C1y C    22.7333  -23.2380
            2   C1y C    23.1336  -21.9887
            3   C1z C    21.4149  -23.2380
            4   O2a O    24.4035  -24.3422
            5   O2a O    24.6725  -20.6223
            6   O2x O    22.0706  -21.2227
            7   C1y C    21.0146  -21.9887
            8   C4a C    20.1105  -23.9696
            9   O1a O    21.4219  -24.4941
            10  C1y C    23.3267  -26.4196
            11  C1y C    24.6449  -19.0003
            12  C1a C    19.7725  -21.5746
            13  O4a O    18.9857  -23.3001
            14  C1y C    23.3267  -27.7447
            15  O2x O    22.1742  -25.7641
            16  C1y C    23.5062  -18.3310
            17  C1y C    25.7907  -18.3310
            18  C1y C    22.1742  -28.4142
            19  N1b N    24.5622  -28.5109
            20  C1y C    21.0422  -26.4196
            21  C1y C    23.5062  -17.0058
            22  N1b N    21.6773  -19.1522
            23  C1y C    25.7907  -17.0058
            24  O1a O    26.9293  -18.9797
            25  C1y C    21.0422  -27.7447
            26  O2b O    22.1534  -29.5599
            27  C1a C    25.8547  -29.1033
            28  C1b C    19.9104  -25.7641
            29  C1y C    24.6449  -16.3501
            30  O1a O    22.5893  -16.1303
            31  C2c C    20.5523  -18.4897
            32  O1a O    26.9225  -16.3433
            33  O1a O    19.9036  -28.3934
            34  P1b P    22.1534  -30.8712
            35  O1a O    18.7717  -26.4196
            36  N1b N    24.6381  -15.0388
            37  N1a N    19.4134  -19.1384
            38  N2a N    20.5523  -17.1852
            39  O2b O    23.4578  -30.8712
            40  O1c O    20.5316  -30.8850
            41  O1c O    22.1534  -32.1824
            42  C2c C    23.5062  -14.3901
            43  C1b C    25.0384  -30.6297
            44  N1a N    23.4992  -13.0787
            45  N2a N    22.3744  -15.0458
            46  C1y C    26.2807  -31.0368
            47  O2x O    27.3366  -30.2708
            48  C1y C    26.6810  -32.2929
            49  C1y C    28.3994  -31.0368
            50  C1y C    27.9991  -32.2929
            51  O1a O    25.9080  -33.3489
            52  N4y N    29.9859  -28.3599
            53  O1a O    28.7653  -33.3489
            54  C8y C    28.7298  -27.9598
            55  C8x C    30.7589  -27.3041
            56  C8y C    28.7298  -26.6414
            57  N5x N    27.5771  -28.6291
            58  N5x N    29.9859  -26.2343
            59  C8y C    27.5771  -25.9858
            60  C8x C    26.4453  -27.9598
            61  N5x N    26.4453  -26.6414
            62  N1a N    27.5771  -24.6746
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     3   9 1
            9    10   4 1 #Up
            10   11   5 1 #Down
            11    7  12 1 #Down
            12    8  13 2
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1 #Down
            28   21  29 1
            29   21  30 1 #Down
            30   22  31 1
            31   23  32 1 #Down
            32   25  33 1 #Up
            33   26  34 1
            34   28  35 1
            35   29  36 1 #Up
            36   31  37 1
            37   31  38 2
            38   34  39 1
            39   34  40 1
            40   34  41 2
            41   36  42 1
            42   39  43 1
            43   42  44 1
            44   42  45 2
            45   46  43 1 #Up
            46   46  47 1
            47   46  48 1
            48   47  49 1
            49   48  50 1
            50   48  51 1 #Down
            51   49  52 1 #Up
            52   50  53 1 #Down
            53   52  54 1
            54   52  55 1
            55   54  56 2
            56   54  57 1
            57   55  58 2
            58   56  59 1
            59   57  60 2
            60   59  61 2
            61   59  62 1
            62    6   7 1
            63   20  25 1
            64   23  29 1
            65   49  50 1
            66   56  58 1
            67   60  61 1
///
ENTRY       C03463                      Compound
NAME        3'-Phosphopolynucleotide
FORMULA     C10H18O13P2R2(C5H8O6PR)n
REACTION    R02248
ENZYME      3.1.3.32
DBLINKS     PubChem: 6283
            ChEBI: 1359
ATOM        40
            1   C1y C     0.0207    0.1034
            2   C1y C    -0.1966    0.7690
            3   C1y C     0.7310    0.1034
            4   O2b O    -0.3172   -1.3103
            5   O2x O     0.3552    1.1759
            6   C1b C    -0.5448    1.4690
            7   C1y C     0.9276    0.7552
            8   O1a O     1.1448   -0.4690
            9   P1b P    -0.3172   -2.0069
            10  O2b O    -1.2379    1.4690
            11  R   R     1.6035    0.9621
            12  O2b O     0.3448   -2.0172
            13  O1c O    -0.3172   -2.7103
            14  O1c O    -1.0172   -2.0069
            15  P1b P    -1.9759    1.4690
            16  C1b C     1.1207   -2.0172
            17  O2b O    -1.9759    2.2276
            18  O1c O    -1.9759    0.7759
            19  O1c O    -2.6690    1.4690
            20  C1y C     1.6000   -2.7138
            21  C1y C    -1.8690    3.6379
            22  C1y C     1.8138   -3.3828
            23  O2x O     2.1517   -2.3069
            24  C1y C    -2.0862    4.3069
            25  C1y C    -1.1586    3.6379
            26  C1y C     2.5276   -3.3828
            27  O2b O     1.5000   -3.9207
            28  C1y C     2.7310   -2.7276
            29  O2x O    -1.5207    4.7138
            30  C1b C    -2.4172    4.9724
            31  C1y C    -0.9552    4.2931
            32  O1a O    -0.7345    3.0759
            33  O1a O     2.9414   -3.9448
            34  P1b P     1.4931   -4.5414
            35  R   R     3.4069   -2.5103
            36  O1a O    -3.1103    4.9724
            37  R   R    -0.2828    4.5103
            38  O1c O     1.4897   -5.1552
            39  O1c O     2.1138   -4.5414
            40  O1c O     0.8241   -4.5379
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   17  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 1
            39   34  40 2
            40    5   7 1
            41   26  28 1
            42   29  31 1
BRACKET     1    -2.4552    3.1069   -1.4069    3.1069
            1     0.3724   -0.4345   -0.6759   -0.4345
            1  n
  ORIGINAL  1    1   2   3   5   6   7   8  10  11  15  17  18  19
  REPEAT    1
///
ENTRY       C03465                      Compound
NAME        3-Methyl-2-oxopentanoate;
            2-Oxo-3-methylvalerate
FORMULA     C6H10O3
MASS        130.063
DBLINKS     CAS: 1460-34-0
            PubChem: 6284
            ChEBI: 28654
            NIKKAJI: J268.899I J39.560I
ATOM        9
            1   C5a C    19.0147  -14.4262
            2   C1c C    17.8179  -15.1901
            3   C6a C    20.2178  -15.1201
            4   O5a O    19.0147  -13.0447
            5   C1b C    16.6210  -14.4262
            6   C1a C    17.8179  -16.5778
            7   O6a O    20.2433  -16.6225
            8   O6a O    21.4147  -14.4262
            9   C1a C    15.4179  -15.1201
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
///
ENTRY       C03466                      Compound
NAME        3-Methyl-vinylacetyl-CoA
FORMULA     C26H42N7O17P3S
MASS        849.1571
DBLINKS     PubChem: 6285
            ChEBI: 28188
            NIKKAJI: J2.742.636K
ATOM        54
            1   N4y N     0.6345    2.7586
            2   C1y C     0.3207    1.4552
            3   C8y C    -0.6793    2.7586
            4   C8x C     0.6345    3.5172
            5   O2x O    -0.2966    1.9035
            6   C1y C     0.0966    0.7517
            7   C8y C    -0.6793    3.5172
            8   N5x N    -1.3345    2.3759
            9   N5x N    -0.0207    3.9000
            10  C1y C    -0.9069    1.4655
            11  C1y C    -0.6690    0.7517
            12  O1a O     0.5379    0.1448
            13  C8y C    -1.3345    3.8931
            14  C8x C    -1.9862    2.7586
            15  C1b C    -1.6103    1.6862
            16  O2b O    -1.0552    0.2138
            17  N5x N    -1.9862    3.5172
            18  N1a N    -1.3379    4.6414
            19  O2b O    -2.6379    1.2034
            20  P1b P    -1.8517    0.2207
            21  P1b P    -3.8345    1.1897
            22  O1c O    -1.7931    0.9310
            23  O1c O    -2.5862    0.2000
            24  O1c O    -1.8586   -0.5345
            25  O2c O    -3.8345   -0.3966
            26  O1c O    -3.8276    1.9483
            27  O1c O    -4.5862    1.2034
            28  P1b P    -3.8276   -1.9276
            29  O2b O    -3.0483   -1.9138
            30  O1c O    -3.8414   -2.8138
            31  O1c O    -4.5828   -1.9138
            32  C1b C    -2.4000   -1.5379
            33  C1d C    -1.7517   -1.9138
            34  C1c C    -0.8345   -1.5586
            35  C1a C    -1.7379   -2.5793
            36  C1a C    -1.7379   -1.1379
            37  C5a C    -0.1862   -1.9345
            38  O1a O    -0.8345   -0.8103
            39  N1b N     0.4621   -1.5586
            40  O5a O    -0.1862   -2.6828
            41  C1b C     1.1138   -1.9345
            42  C1b C     1.7621   -1.5586
            43  C5a C     2.4138   -1.9345
            44  N1b N     3.0621   -1.5586
            45  O5a O     2.4138   -2.6828
            46  C1b C     3.7103   -1.9345
            47  C1b C     4.3621   -1.5586
            48  S2a S     5.0103   -1.9345
            49  C5a C     5.6586   -1.5586
            50  C1b C     6.3069   -1.9345
            51  O5a O     5.6621   -0.8069
            52  C2c C     6.9586   -1.5586
            53  C1a C     6.9586   -0.8069
            54  C2a C     7.6069   -1.9345
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C03467                      Compound
NAME        beta-Ketoisocaproate;
            beta-Ketoisocaproic acid;
            3-Oxo-4-methylpentanoic acid;
            3-Oxo-4-methylpentanoate
FORMULA     C6H10O3
MASS        130.063
REMARK
REACTION    R03960
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
ENZYME      1.4.1.9
DBLINKS     PubChem: 6286
            LIPIDMAPS: LMFA01020276
            3DMET: B00589
ATOM        9
            1   C5a C    28.0894  -22.5545
            2   C1b C    29.3057  -21.8530
            3   C1c C    26.8797  -21.8530
            4   O5a O    28.0894  -23.9573
            5   C6a C    30.5154  -22.5545
            6   C1a C    25.6699  -22.5545
            7   C1a C    26.8797  -20.4566
            8   O6a O    30.5091  -23.9573
            9   O6a O    31.7253  -21.8530
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 2
///
ENTRY       C03470                      Compound
NAME        3-alpha(S)-Strictosidine;
            Strictosidine
FORMULA     C27H34N2O9
MASS        530.2264
REMARK
REACTION    R03738 R03820 R04226 R08487 R08495 R08496
PATHWAY     ko00901  Indole alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      3.2.1.105       4.3.3.2
DBLINKS     CAS: 20824-29-7
            PubChem: 6287
            ChEBI: 17559
            KNApSAcK: C00029058
            3DMET: B01662
            NIKKAJI: J15.956E
ATOM        38
            1   C1y C     5.4750   -2.4500
            2   N1x N     6.1790   -2.0445
            3   C1x C     6.1784   -1.2378
            4   C1x C     5.4819   -0.8288
            5   C1y C     6.1745   -5.0245
            6   C1y C     6.1745   -4.2349
            7   C1y C     6.8501   -5.4264
            8   C2b C     5.4945   -5.4161
            9   C2y C     6.8501   -3.8398
            10  C1b C     5.4779   -3.8315
            11  O2a O     7.4169   -6.3324
            12  O2x O     7.5370   -5.0245
            13  C2a C     4.8181   -5.0176
            14  C2x C     7.5370   -4.2349
            15  C7a C     6.8467   -3.0607
            16  C1y C     6.4143   -6.8165
            17  O7a O     7.5266   -2.6655
            18  O6a O     6.1676   -2.6690
            19  O2x O     5.7345   -6.4214
            20  C1y C     6.4143   -7.5957
            21  C1a C     8.2030   -3.0607
            22  C1y C     5.0546   -6.8165
            23  C1y C     5.7345   -7.9943
            24  O1a O     7.0977   -7.9943
            25  C1y C     5.0546   -7.5957
            26  C1b C     4.3816   -6.4214
            27  O1a O     5.7345   -8.7734
            28  O1a O     4.3816   -7.9943
            29  O1a O     3.7810   -6.9262
            30  C8y C     4.7744   -2.0396
            31  C8y C     4.7814   -1.2309
            32  N4x N     4.0757   -2.4442
            33  C8y C     3.3758   -2.0275
            34  C8y C     3.3868   -1.2212
            35  C8x C     2.6967   -0.8106
            36  C8x C     1.9915   -1.2022
            37  C8x C     1.9806   -2.0085
            38  C8x C     2.6748   -2.4233
BOND        42
            1     5   8 1
            2     6   9 1
            3     6  10 1
            4     7  11 1 #Up
            5     7  12 1
            6     8  13 2
            7     9  14 2
            8     9  15 1
            9    16  11 1 #Up
            10   15  17 1
            11   15  18 2
            12   16  19 1
            13   16  20 1
            14   17  21 1
            15   19  22 1
            16   20  23 1
            17   20  24 1 #Down
            18   22  25 1
            19   22  26 1 #Up
            20   23  27 1 #Up
            21   25  28 1 #Down
            22   26  29 1
            23   12  14 1
            24   23  25 1
            25   10   1 1
            26   30  31 2
            27    1   2 1
            28    2   3 1
            29   33  32 1
            30   32  30 1
            31   31  34 1
            32   31   4 1
            33    3   4 1
            34    1  30 1
            35    5   6 1
            36    5   7 1
            37   33  34 2
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   38  33 1
///
ENTRY       C03473                      Compound
NAME        1-(p-Hydroxyphenyl)ethylamine
FORMULA     C8H11NO
MASS        137.0841
DBLINKS     PubChem: 6290
            NIKKAJI: J2.742.637I
ATOM        10
            1   C8y C    18.4100  -13.7153
            2   C1c C    18.4037  -12.3186
            3   C8x C    19.6273  -14.4137
            4   C8x C    17.1927  -14.4263
            5   C1a C    19.6080  -11.6202
            6   N1a N    17.1927  -11.6266
            7   C8x C    19.6337  -15.8294
            8   C8x C    17.1992  -15.8166
            9   C8y C    18.4163  -16.5214
            10  O1a O    18.4100  -17.9117
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     9  10 1
            10    8   9 1
///
ENTRY       C03474                      Compound
NAME        4-Nitroquinoline N-oxide;
            4-Nitroquinoline 1-oxide
FORMULA     C9H6N2O3
MASS        190.0378
REACTION    R04228 R04229
ENZYME      1.7.1.9
DBLINKS     CAS: 56-57-5
            PubChem: 6291
            ChEBI: 16907
            3DMET: B00590
            NIKKAJI: J2.321C
ATOM        14
            1   C8y C    -0.2069   -0.1172
            2   C8y C    -0.2034    0.7103
            3   C8y C     0.5103   -0.5345
            4   C8x C    -0.9207   -0.5310
            5   N5y N     0.5172    1.1241 #+
            6   C8x C    -0.9207    1.1276
            7   C8x C     1.2310   -0.1241
            8   N2b N     0.5069   -1.3586 #+
            9   C8x C    -1.6414   -0.1172
            10  C8x C     1.2345    0.7034
            11  O3a O     0.5207    1.9483 #-
            12  C8x C    -1.6414    0.7103
            13  O3a O    -0.2103   -1.7690
            14  O3a O     1.2207   -1.7759 #-
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 2
            13    8  14 1
            14    7  10 1
            15    9  12 1
///
ENTRY       C03475                      Compound
NAME        5'-Phosphopolynucleotide
FORMULA     C10H18O13P2R2(C5H8O6PR)n
REACTION    R02249
ENZYME      3.1.3.33
DBLINKS     PubChem: 6292
ATOM        40
            1   C1y C     0.3138   -0.1172
            2   C1y C     0.5448   -0.8172
            3   O2x O     0.9000    0.3103
            4   C1b C    -0.0483    0.6207
            5   C1y C     1.2931   -0.8172
            6   O2b O     0.1897   -2.3069
            7   C1y C     1.5000   -0.1345
            8   O2b O    -0.7828    0.6207
            9   O1a O     1.7310   -1.4241
            10  P1b P     0.1897   -3.0379
            11  R   R     2.2172    0.0897
            12  P1b P    -1.5586    0.6207
            13  O2b O     0.8862   -3.0517
            14  O1c O     0.1897   -3.7828
            15  O1c O    -0.5483   -3.0379
            16  O2b O    -1.5586    1.4207
            17  O1c O    -1.5586   -0.1103
            18  O1c O    -2.2897    0.6207
            19  C1b C     1.7069   -3.0517
            20  C1y C    -1.4414    2.9069
            21  C1y C     2.2069   -3.7828
            22  C1y C    -1.6759    3.6103
            23  C1y C    -0.6931    2.9069
            24  O2x O     2.7897   -3.3621
            25  C1y C     2.4379   -4.4897
            26  O2x O    -1.0793    4.0379
            27  C1b C    -2.0207    4.3103
            28  C1y C    -0.4793    3.5966
            29  O1a O    -0.2517    2.3138
            30  C1y C     3.3966   -3.7966
            31  C1y C     3.1862   -4.4897
            32  O1a O     2.1034   -5.0552
            33  O2b O    -2.7552    4.3103
            34  R   R     0.2276    3.8241
            35  R   R     4.1138   -3.5690
            36  O1a O     3.6207   -5.0793
            37  P1b P    -3.4931    4.3103
            38  O1c O    -3.4931    5.0483
            39  O1c O    -3.4931    3.5897
            40  O1c O    -4.2241    4.3103
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1
            12   10  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   16  20 1
            20   21  19 1 #Up
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Down
            32   27  33 1
            33   28  34 1 #Up
            34   30  35 1 #Up
            35   31  36 1 #Down
            36   33  37 1
            37   37  38 1
            38   37  39 1
            39   37  40 2
            40    5   7 1
            41   26  28 1
            42   30  31 1
BRACKET     1    -2.0655    2.3414   -0.9517    2.3414
            1     0.9172   -1.3793   -0.1931   -1.3793
            1  n
  ORIGINAL  1    1   2   3   4   5   7   8   9  11  12  16  17  18
  REPEAT    1
///
ENTRY       C03476                      Compound
NAME        5,12-Dihydroxanthommatin
FORMULA     C20H15N3O8
MASS        425.0859
REACTION    R03787
ENZYME      1.3.1.41
DBLINKS     PubChem: 6293
            ChEBI: 16274
            NIKKAJI: J2.742.659J
ATOM        31
            1   C8y C    38.5433  -23.8210
            2   C8y C    39.7645  -23.0960
            3   C8y C    38.5560  -25.2330
            4   N4x N    37.3220  -23.1212
            5   C8y C    41.0047  -23.7956
            6   C8y C    39.7453  -21.6648
            7   O2x O    37.3347  -25.9326
            8   C8x C    39.7963  -25.9326
            9   C8y C    36.1136  -23.8273
            10  N5x N    42.1686  -23.0641
            11  C8y C    41.0238  -25.2203
            12  C8x C    40.9794  -20.9332
            13  O1a O    38.5370  -20.9842
            14  C8y C    36.1136  -25.2266
            15  C8y C    34.8989  -23.1404
            16  C8y C    42.2323  -21.6331
            17  O1a O    42.2260  -25.9073
            18  C8x C    34.8989  -25.9326
            19  C5a C    34.8924  -21.7412
            20  C8x C    33.6966  -23.8273
            21  C6a C    43.4281  -20.9270
            22  C8x C    33.6966  -25.2266
            23  C1b C    33.6966  -21.0415
            24  O5a O    36.0945  -21.0543
            25  O6a O    44.6302  -21.6139
            26  O6a O    43.4089  -19.6170
            27  C1c C    32.4883  -21.7474
            28  C6a C    31.2860  -21.0606
            29  N1a N    32.4883  -23.1404
            30  O6a O    31.2860  -19.6803
            31  O6a O    30.0966  -21.7666
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    9  15 2
            15   10  16 2
            16   11  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 2
            24   21  25 1
            25   21  26 2
            26   23  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31    8  11 2
            32    9  14 1
            33   12  16 1
            34   20  22 2
///
ENTRY       C03479                      Compound
NAME        5-Formyltetrahydrofolate;
            L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid;
            Folinic acid
FORMULA     C20H23N7O7
MASS        473.1659
REMARK      Same as: D07986
REACTION    R02300 R02301 R03189 R08701
PATHWAY     ko00670  One carbon pool by folate
            ko01100  Metabolic pathways
ENZYME      2.1.2.5         2.1.2.10        6.3.3.2
DBLINKS     CAS: 58-05-9
            PubChem: 6294
            ChEBI: 15640
            3DMET: B04899
            NIKKAJI: J9.322J
ATOM        34
            1   C8y C    10.0793  -13.8413
            2   N1y N    11.2532  -14.5157
            3   C8y C    10.0793  -12.5051
            4   C8y C     8.9180  -14.5218
            5   C1y C    12.5007  -13.8600
            6   C4a C    11.2358  -15.8393
            7   N1x N    11.2469  -11.8183
            8   N5x N     8.9180  -11.8371
            9   N4x N     7.7693  -13.8413
            10  O5x O     8.9118  -15.8518
            11  C1x C    12.5582  -12.5114
            12  C1b C    13.9118  -14.5531
            13  O4a O    10.0432  -16.4261
            14  C8y C     7.7693  -12.5051
            15  N1b N    15.5614  -13.7164
            16  N1a N     6.6204  -11.8371
            17  C8y C    17.0908  -14.5157
            18  C8x C    17.6528  -13.3479
            19  C8x C    17.7589  -15.6770
            20  C8x C    19.1014  -13.3668
            21  C8x C    19.1014  -15.6770
            22  C8y C    19.7693  -14.5218
            23  C5a C    20.9182  -13.8662
            24  N1b N    22.2732  -14.5656
            25  O5a O    20.9246  -12.5364
            26  C1c C    23.9028  -13.9036
            27  C1b C    25.0517  -14.5718
            28  C6a C    23.8390  -12.5800
            29  C1b C    26.2006  -13.9100
            30  O6a O    24.9879  -11.9182
            31  O6a O    22.6839  -11.9182
            32  C6a C    27.3495  -14.5781
            33  O6a O    27.3432  -16.1117
            34  O6a O    28.4982  -13.9100
BOND        36
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    8  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 2
            34    7  11 1
            35    9  14 1
            36   21  22 2
///
ENTRY       C03483                      Compound
NAME        Adenosine tetraphosphate;
            Adenosine 5'-tetraphosphate
FORMULA     C10H17N5O16P4
MASS        586.9621
REACTION    R00128
PATHWAY     ko00230  Purine metabolism
ENZYME      3.6.1.14
DBLINKS     PubChem: 6295
            ChEBI: 18334
            PDB-CCD: AQP
            3DMET: B01663
ATOM        35
            1   N4y N    26.1122  -14.3462
            2   C8y C    24.8101  -13.9599
            3   C1y C    25.3148  -16.4148
            4   C8x C    26.8724  -13.2310
            5   C8y C    24.7852  -12.6078
            6   N5x N    23.6387  -14.6702
            7   O2x O    24.1869  -15.6546
            8   C1y C    25.0219  -17.7794
            9   N5x N    26.0625  -12.1716
            10  C8y C    23.5888  -11.9349
            11  C8x C    22.3662  -14.0222
            12  C1y C    23.1277  -16.4959
            13  C1y C    23.5888  -17.7545
            14  O1a O    25.9440  -18.9589
            15  N5x N    22.4174  -12.6452
            16  N1a N    23.5639  -10.4084
            17  C1b C    21.8193  -16.1282
            18  O1a O    22.7414  -18.9369
            19  O2b O    20.8473  -17.0691
            20  P1b P    19.4889  -17.0691
            21  O2c O    18.1367  -17.0691
            22  O1c O    19.4889  -15.7170
            23  O1c O    19.4889  -18.4274
            24  P1b P    16.7785  -17.0691
            25  O2c O    15.4263  -17.0691
            26  O1c O    16.7785  -15.7170
            27  O1c O    16.7785  -18.4274
            28  P1b P    14.0681  -17.0691
            29  O2c O    12.7161  -17.0691
            30  O1c O    14.0681  -15.7170
            31  O1c O    14.0681  -18.4274
            32  P1b P    11.3577  -17.0691
            33  O1c O    10.0055  -17.0691
            34  O1c O    11.3577  -15.7170
            35  O1c O    11.3577  -18.4274
BOND        37
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35    5   9 1
            36   11  15 1
            37   12  13 1
///
ENTRY       C03484                      Compound
NAME        Apyrimidinic site in DNA
DBLINKS     PubChem: 6296
///
ENTRY       C03485                      Compound
NAME        Aromatic primary alcohol;
            Aromatic alcohol
FORMULA     C7H8O
MASS        108.0575
COMMENT     generic compound in reaction hierarchy
REACTION    R01487 R01488 R01491
ENZYME      1.1.1.90        1.1.1.91        1.1.3.7
DBLINKS     PubChem: 6297
            3DMET: B00591
            NIKKAJI: J4.009F
ATOM        8
            1   C8y C    18.4505  -14.0488
            2   C8x C    18.4505  -15.4556
            3   C8x C    17.2291  -13.3517
            4   C1b C    19.6527  -13.3517
            5   C8x C    17.2291  -16.1653
            6   C8x C    16.0269  -14.0488
            7   O1a O    20.8613  -14.0423
            8   C8x C    16.0269  -15.4556
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     6   8 1
///
ENTRY       C03486                      Compound
NAME        CDP-N-methylethanolamine
FORMULA     C12H22N4O11P2
MASS        460.076
REACTION    R03375
ENZYME      2.7.7.57
DBLINKS     PubChem: 6298
            ChEBI: 15868
            NIKKAJI: J2.066.948I
ATOM        29
            1   C1y C    24.8127  -16.7367
            2   N4y N    25.6634  -14.4929
            3   O2x O    23.7031  -15.9353
            4   C1y C    24.4058  -18.0004
            5   C8y C    24.4922  -13.8087
            6   C8x C    26.8408  -13.8332
            7   C1y C    22.6182  -16.7181
            8   C1y C    23.0435  -18.0004
            9   O1a O    25.2010  -19.0091
            10  N5x N    24.4982  -12.4710
            11  O5x O    23.3272  -14.4745
            12  C8x C    26.8408  -12.4710
            13  C1b C    21.3421  -16.3236
            14  O1a O    22.2730  -19.0214
            15  C8y C    25.6695  -11.7867
            16  O2b O    20.0045  -16.3236
            17  N1a N    25.6695  -10.4490
            18  P1b P    18.6607  -16.3236
            19  O2c O    17.3230  -16.3236
            20  O1c O    18.6607  -17.6613
            21  O1c O    18.6607  -14.9798
            22  P1b P    15.9731  -16.3236
            23  O2b O    14.6292  -16.3236
            24  O1c O    15.9669  -17.6613
            25  O1c O    15.9731  -14.9798
            26  C1b C    13.9635  -17.4825
            27  C1b C    12.6197  -17.4825
            28  N1b N    11.9477  -18.6477
            29  C1a C     9.8660  -18.6538
BOND        30
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29    7   8 1
            30   12  15 1
///
ENTRY       C03488                      Compound
NAME        Complement component C2a
DBLINKS     PubChem: 6300
///
ENTRY       C03489                      Compound
NAME        Complement component C2b
DBLINKS     PubChem: 6301
///
ENTRY       C03490                      Compound
NAME        Complement component C4a
DBLINKS     PubChem: 6302
///
ENTRY       C03491                      Compound
NAME        Cyclic secondary alcohol
FORMULA     C7H13OR
DBLINKS     PubChem: 6303
ATOM        9
            1   C1y C    18.4751  -14.7501
            2   C1x C    18.4751  -16.1575
            3   C1x C    17.2532  -14.0527
            4   C1c C    19.6780  -14.0527
            5   C1x C    17.2532  -16.8677
            6   C1x C    16.0504  -14.7501
            7   O1a O    20.8871  -14.7436
            8   R   R    19.6715  -12.6580
            9   C1x C    16.0504  -16.1575
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     6   9 1
///
ENTRY       C03492                      Compound
NAME        D-4'-Phosphopantothenate;
            (R)-4'-Phosphopantothenate
FORMULA     C9H18NO8P
MASS        299.077
REACTION    R03018 R04230 R04231
PATHWAY     ko00770  Pantothenate and CoA biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.7.1.33        6.3.2.5
DBLINKS     PubChem: 6304
            ChEBI: 15905
            KNApSAcK: C00019685
            PDB-CCD: PAZ
            3DMET: B00592
            NIKKAJI: J1.877.906D
ATOM        19
            1   C1c C    -0.1483    0.3586
            2   C1d C    -0.7966   -0.0138
            3   C5a C     0.5000   -0.0138
            4   O1a O    -0.1483    1.1103
            5   C1b C    -1.4483    0.3586
            6   C1a C    -0.4759   -0.7414
            7   C1a C    -1.3138   -0.6759
            8   N1b N     1.2931    0.4034
            9   O5a O     0.5000   -0.7655
            10  O2b O    -2.0966   -0.0138
            11  C1b C     2.2172    0.0103
            12  P1b P    -2.8483   -0.0138
            13  C1b C     2.8655    0.3862
            14  O1c O    -3.5966   -0.0138
            15  O1c O    -2.8483    0.7345
            16  O1c O    -2.8483   -0.7655
            17  C6a C     3.5172    0.0103
            18  O6a O     3.5138   -0.7414
            19  O6a O     4.1655    0.3862
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   17  18 1
            18   17  19 2
///
ENTRY       C03493                      Compound
NAME        D-4-Hydroxyphenylglycine
FORMULA     C8H9NO3
MASS        167.0582
REACTION    R04234
ENZYME      2.6.1.72
DBLINKS     CAS: 22818-40-2
            PubChem: 6305
            ChEBI: 15695
            NIKKAJI: J62.816F
ATOM        12
            1   C1c C    19.5591  -15.4216
            2   C6a C    20.8317  -14.6867
            3   C8y C    18.2863  -14.6867
            4   O6a O    20.8317  -13.2171
            5   O6a O    22.1045  -15.4216
            6   N1a N    19.5516  -16.8912
            7   C8x C    18.2802  -13.3477
            8   C8x C    17.1439  -15.3626
            9   C8x C    17.1193  -12.6843
            10  C8x C    15.9398  -14.8219
            11  C8y C    15.9644  -13.3722
            12  O1a O    14.8035  -12.7149
BOND        12
            1     1   2 1
            2     2   4 2
            3     2   5 1
            4     1   3 1
            5     1   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   10  11 2
///
ENTRY       C03494                      Compound
NAME        D-Erythritol 4-phosphate;
            L-Erythritol 1-phosphate
FORMULA     C4H11O7P
MASS        202.0242
REACTION    R02430
ENZYME      2.7.1.27
DBLINKS     PubChem: 6306
            ChEBI: 15770
            NIKKAJI: J2.742.723E
ATOM        12
            1   P1b P    30.2675  -24.3669
            2   O2b O    29.0556  -23.6701
            3   O1c O    31.4854  -23.6701
            4   O1c O    29.9045  -23.0144
            5   O1c O    30.2675  -25.7662
            6   C1b C    27.8438  -24.3669
            7   C1c C    26.6319  -23.6701
            8   C1c C    25.4199  -24.3669
            9   O1a O    26.6319  -22.2650
            10  C1b C    24.2020  -23.6701
            11  O1a O    25.4199  -25.7662
            12  O1a O    22.9901  -24.3669
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Down
            9     8  10 1
            10    8  11 1 #Up
            11   10  12 1
///
ENTRY       C03495                      Compound
NAME        Deoxy-5-methylcytidylate;
            5-Methyldeoxycytidine 5'-phosphate
FORMULA     C10H16N3O7P
MASS        321.0726
REACTION    R01670 R04235
ENZYME      2.1.1.54        2.7.4.19
DBLINKS     PubChem: 6307
            ChEBI: 16764
            PDB-CCD: 5CM
            NIKKAJI: J191.991A
ATOM        21
            1   C1y C    20.0549  -16.7116
            2   N4y N    20.8222  -14.5842
            3   O2x O    18.9507  -15.9194
            4   C1x C    19.6370  -18.0092
            5   C8y C    19.6494  -13.8918
            6   C8x C    22.0139  -13.8918
            7   C1y C    17.8589  -16.7116
            8   C1y C    18.2706  -18.0092
            9   N5x N    19.6494  -12.5192
            10  O5x O    18.4702  -14.5655
            11  C8y C    22.0139  -12.5192
            12  C1b C    16.5675  -16.2812
            13  O1a O    17.4659  -18.8910
            14  C8y C    20.8222  -11.8393
            15  C1a C    23.1866  -11.8393
            16  O2b O    16.2930  -14.9585
            17  N1a N    20.8222  -10.4854
            18  P1b P    14.9330  -14.9524
            19  O1c O    13.6478  -15.0035
            20  O1c O    14.9330  -13.6685
            21  O1c O    14.8880  -16.2734
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 2
            14   11  15 1
            15   12  16 1
            16   14  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    7   8 1
            22   11  14 1
///
ENTRY       C03497                      Compound
NAME        Ester of phosphinic acid
FORMULA     PH2O2R
DBLINKS     PubChem: 6309
ATOM        4
            1   O2b O    17.1273  -13.1243
            2   P1a P    17.1273  -14.5280
            3   R   R    18.4078  -12.3526
            4   O3b O    17.1273  -15.9251
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 2
///
ENTRY       C03498                      Compound
NAME        Ester of phosphonic acid
FORMULA     PH2O3R
DBLINKS     PubChem: 6310
ATOM        5
            1   P1b P    18.0986  -17.5682
            2   O2b O    18.0986  -16.1720
            3   O1c O    16.6960  -17.5682
            4   O1c O    18.0986  -18.9710
            5   R   R    19.3083  -15.4706
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C03499                      Compound
NAME        Ethyl (R)-3-hydroxybutanoate
FORMULA     C6H12O3
MASS        132.0786
DBLINKS     PubChem: 6311
            ChEBI: 28707
            NIKKAJI: J57.247K
ATOM        9
            1   C1b C    17.8039  -14.7917
            2   C7a C    19.0210  -14.0900
            3   C1c C    16.5935  -14.0900
            4   O7a O    20.2313  -14.7917
            5   O6a O    19.0210  -12.6927
            6   C1a C    15.3829  -14.7917
            7   O1a O    16.5935  -12.6927
            8   C1b C    20.2313  -16.1956
            9   C1a C    21.4419  -16.8973
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     8   9 1
///
ENTRY       C03500                      Compound
NAME        Ethyl 3-oxobutanoate;
            Ethyl acetoacetate
FORMULA     C6H10O3
MASS        130.063
DBLINKS     CAS: 141-97-9
            PubChem: 6312
            NIKKAJI: J4.493H
ATOM        9
            1   C1b C    17.8039  -14.7917
            2   C7a C    19.0210  -14.0900
            3   C5a C    16.5935  -14.0900
            4   O7a O    20.2313  -14.7917
            5   O6a O    19.0210  -12.6927
            6   C1a C    15.3829  -14.7917
            7   O5a O    16.5935  -12.6927
            8   C1b C    20.2313  -16.1956
            9   C1a C    21.4419  -16.8973
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     8   9 1
///
ENTRY       C03501                      Compound
NAME        Fc fragment of human IgA
DBLINKS     PubChem: 6313
///
ENTRY       C03502                      Compound
NAME        Flavonol 3-O-D-galactoside
FORMULA     C21H20O8
MASS        400.1158
COMMENT     generic compound in reaction hierarchy
DBLINKS     PubChem: 6314
            ChEBI: 28183 38404
            NIKKAJI: J2.742.724C
ATOM        29
            1   C8y C    31.5440  -28.1767
            2   C8y C    31.6011  -29.6511
            3   C8y C    32.8244  -27.4750
            4   O2x O    30.3778  -27.4685
            5   C8y C    30.3843  -30.3143
            6   O2a O    32.8050  -30.2886
            7   C8x C    32.8179  -26.0842
            8   C8x C    34.0412  -28.1703
            9   C8y C    29.1481  -28.1896
            10  C8y C    29.1481  -29.6059
            11  O5x O    30.3585  -31.6598
            12  C1y C    34.0220  -30.9902
            13  C8x C    34.0220  -25.3697
            14  C8x C    35.1817  -27.4685
            15  C8x C    27.9184  -27.4879
            16  C8x C    27.9184  -30.3207
            17  O2x O    35.2388  -30.2886
            18  C1y C    34.0220  -32.3939
            19  C8x C    35.2388  -26.0650
            20  C8x C    26.7080  -28.1896
            21  C8x C    26.7080  -29.6059
            22  C1y C    36.4556  -30.9902
            23  C1y C    35.2388  -33.0956
            24  O1a O    32.8050  -33.0956
            25  C1y C    36.4556  -32.3939
            26  C1b C    37.6531  -30.2886
            27  O1a O    35.2388  -34.4927
            28  O1a O    37.6531  -33.0956
            29  O1a O    38.7284  -31.1963
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11   12   6 1 #Down
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1 #Down
            27   25  28 1 #Down
            28   26  29 1
            29    9  10 2
            30   14  19 1
            31   20  21 1
            32   23  25 1
///
ENTRY       C03503                      Compound
NAME        Glucosyloxyanthraquinone
FORMULA     C20H18O8
MASS        386.1002
REACTION    R04108
ENZYME      2.4.1.181
DBLINKS     PubChem: 6315
            NIKKAJI: J1.093.645D
ATOM        28
            1   C8y C    19.7390  -15.5590
            2   C8y C    19.7265  -16.9530
            3   C8y C    18.5389  -14.8462
            4   C5x C    20.9394  -14.8712
            5   C5x C    20.9268  -17.6344
            6   C8x C    18.5075  -17.6406
            7   O2a O    18.5514  -13.4897
            8   C8x C    17.3198  -15.5340
            9   C8y C    22.1334  -15.5713
            10  O5x O    20.9457  -13.5084
            11  C8y C    22.1334  -16.9468
            12  O5x O    20.9332  -19.0672
            13  C8x C    17.3010  -16.9405
            14  C1y C    16.3820  -12.8583
            15  C8x C    23.3212  -14.8900
            16  C8x C    23.3212  -17.6406
            17  O2x O    15.8381  -11.7143
            18  C1y C    15.7132  -14.0461
            19  C8x C    24.5027  -15.5713
            20  C8x C    24.5027  -16.9468
            21  C1y C    14.3191  -11.6955
            22  C1y C    14.3441  -14.0586
            23  O1a O    16.1908  -15.1826
            24  C1y C    13.6501  -12.8895
            25  C1b C    13.6376  -10.5390
            26  O1a O    13.6815  -15.1701
            27  O1a O    12.3060  -12.9083
            28  O1a O    12.2998  -10.7890
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13   14   7 1 #Up
            14    9  15 1
            15   11  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   21  24 1
            24   21  25 1 #Up
            25   22  26 1 #Up
            26   24  27 1 #Down
            27   25  28 1
            28    8  13 2
            29    9  11 2
            30   19  20 1
            31   22  24 1
///
ENTRY       C03505                      Compound
NAME        Hydroxyacetone phosphate;
            Acetol phosphate
FORMULA     C3H7O5P
MASS        154.0031
REACTION    R04236
ENZYME      1.1.1.7
DBLINKS     PubChem: 6316
            ChEBI: 15362
            3DMET: B00593
            NIKKAJI: J577.301F
ATOM        9
            1   P1b P    16.5734  -14.7700
            2   O2b O    17.9679  -14.7700
            3   O1c O    15.1722  -14.7700
            4   O1c O    16.5734  -13.3690
            5   O1c O    16.5734  -16.1710
            6   C1b C    19.1827  -15.4706
            7   C5a C    20.3908  -14.7700
            8   C1a C    21.6056  -15.4706
            9   O5a O    20.3908  -13.3690
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C03506                      Compound
NAME        Indoleglycerol phosphate;
            1-C-(Indol-3-yl)glycerol 3-phosphate;
            (3-Indolyl)-glycerol phosphate;
            C1-(3-Indolyl)-glycerol 3-phosphate;
            (1S,2R)-1-C-(Indol-3-yl)glycerol 3-phosphate;
            Indole-3-glycerol phosphate
FORMULA     C11H14NO6P
MASS        287.0559
REACTION    R02340 R02722 R03508
PATHWAY     ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko00402  Benzoxazinoid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.1.1.48        4.1.2.8         4.2.1.20
DBLINKS     PubChem: 6317
            ChEBI: 18299 51793
            KNApSAcK: C00007226
            PDB-CCD: IGP
            3DMET: B04900
            NIKKAJI: J39.032A
ATOM        19
            1   C8x C    18.2700  -18.2000
            2   C8x C    18.2700  -19.6000
            3   C8x C    19.4824  -20.3000
            4   C8y C    20.6949  -19.6000
            5   C8y C    20.6949  -18.2000
            6   C8x C    19.4824  -17.5000
            7   N4x N    22.0264  -20.0326
            8   C8x C    22.8493  -18.9000
            9   C8y C    22.0264  -17.7674
            10  C1c C    22.4575  -16.4406
            11  C1c C    23.8369  -16.1474
            12  O1a O    24.7995  -17.2169
            13  C1b C    24.2663  -14.8273
            14  O2b O    25.6557  -14.5322
            15  P1b P    27.0557  -14.5322
            16  O1a O    21.5311  -15.4115
            17  O1c O    28.4557  -14.5322
            18  O1c O    27.0557  -13.1322
            19  O1c O    27.0557  -15.9322
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 1 #Up
            14   11  13 1
            15   13  14 1
            16   14  15 1
            17   10  16 1 #Down
            18   15  17 2
            19   15  18 1
            20   15  19 1
///
ENTRY       C03508                      Compound
NAME        L-2-Amino-3-oxobutanoic acid;
            L-2-Amino-3-oxobutanoate;
            L-2-Amino-acetoacetate;
            (S)-2-Amino-3-oxobutanoic acid
FORMULA     C4H7NO3
MASS        117.0426
REMARK
REACTION    R00371 R01465 R03758
PATHWAY     ko00260  Glycine, serine and threonine metabolism
ENZYME      1.1.1.103       2.3.1.29
DBLINKS     PubChem: 6318
            ChEBI: 16944 40673
            LIPIDMAPS: LMFA01060172
            PDB-CCD: AKB
            3DMET: B00594
            NIKKAJI: J2.359.951A
ATOM        8
            1   C1c C    18.4100  -15.1513
            2   C5a C    17.1999  -14.4562
            3   C6a C    19.6264  -14.4562
            4   N1a N    18.4100  -16.5544
            5   C1a C    15.9835  -15.1513
            6   O5a O    17.1999  -13.0532
            7   O6a O    20.8301  -15.1579
            8   O6a O    19.6201  -13.0532
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
///
ENTRY       C03509                      Compound
NAME        L-Arabinitol 5-phosphate
FORMULA     C5H13O8P
MASS        232.0348
DBLINKS     PubChem: 6319
            ChEBI: 28455
            NIKKAJI: J2.742.928I
ATOM        14
            1   C1c C    29.2088  -22.0331
            2   C1c C    27.9920  -21.3314
            3   C1c C    30.4193  -21.3314
            4   O1a O    29.2088  -23.4303
            5   C1b C    26.7815  -22.0331
            6   O1a O    27.9920  -19.9342
            7   C1b C    30.4193  -19.9342
            8   O1a O    31.6298  -22.0331
            9   O2b O    25.5710  -21.3314
            10  O1a O    31.6298  -19.2324
            11  P1b P    24.1675  -21.3249
            12  O1c O    22.7639  -21.3249
            13  O1c O    24.1740  -19.9213
            14  O1c O    24.1611  -22.7221
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
///
ENTRY       C03510                      Compound
NAME        L-Methionine sulfoximine
FORMULA     C5H12N2O3S
MASS        180.0569
ENZYME      6.3.1.2 (I)
DBLINKS     CAS: 15985-39-4
            PubChem: 6320
            ChEBI: 28490
            PDB-CCD: MSL
            NIKKAJI: J225.433F
ATOM        11
            1   S4a S    16.1296  -14.9814
            2   C1b C    17.3500  -14.9814
            3   C1a C    14.7477  -14.9749
            4   N2a N    16.1231  -16.4146
            5   O3c O    16.1296  -13.5996
            6   C1b C    18.5257  -14.1655
            7   C1c C    19.6883  -15.0128
            8   C6a C    21.0117  -14.4803
            9   N1a N    19.7077  -16.3875
            10  O6a O    22.1486  -15.2832
            11  O6a O    21.0117  -13.1757
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2
///
ENTRY       C03511                      Compound
NAME        L-Phenylalanyl-tRNA(Phe)
FORMULA     C19H26NO11PR2(C5H8O6PR)n
REACTION    R03660
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.20
DBLINKS     PubChem: 6321
            ChEBI: 29153
ATOM        47
            1   C1y C     0.2759    0.8034
            2   C1y C     0.0586    1.4655
            3   C1y C     0.9828    0.8034
            4   O2b O    -0.1483    0.2103
            5   O2x O     0.6172    1.8655
            6   C1b C    -0.6345    1.6862
            7   C1y C     1.1828    1.4517
            8   O1a O     1.3966    0.2414
            9   P1b P    -0.1517   -0.5172
            10  O2b O    -0.7862    2.6793
            11  R   R     1.8483    1.6621
            12  O2b O     0.5759   -0.5172
            13  O1c O    -0.1552   -1.2448
            14  O1c O    -0.8828   -0.5138
            15  P1b P    -1.4690    2.6759
            16  C1b C     0.7241   -1.5069
            17  O2b O    -1.4621    3.3586
            18  O1c O    -1.4724    1.9897
            19  O1c O    -2.1517    2.6793
            20  C1y C     1.4172   -1.7345
            21  C1y C    -1.0621    3.9138
            22  C1y C     1.6310   -2.3931
            23  O2x O     1.9759   -1.3310
            24  C1y C    -1.2759    4.5655
            25  C1y C    -0.3552    3.9138
            26  C1y C     2.3379   -2.3931
            27  O7a O     1.2034   -2.9828
            28  C1y C     2.5379   -1.7414
            29  O2x O    -0.7207    4.9690
            30  C1b C    -1.9276    4.7724
            31  C1y C    -0.1517    4.5552
            32  O1a O     0.0586    3.3517
            33  O1a O     2.7552   -2.9552
            34  C7a C     0.5069   -2.9069
            35  R   R     3.2345   -1.5138
            36  O1a O    -2.4345    4.3103
            37  R   R     0.5138    4.7586
            38  C1c C     0.0931   -3.4690
            39  O6a O     0.2241   -2.2655
            40  C1b C    -0.6000   -3.3931
            41  N1a N     0.3759   -4.1103
            42  C8y C    -1.0138   -3.9586
            43  C8x C    -1.7069   -3.8793
            44  C8x C    -0.7276   -4.5966
            45  C8x C    -2.1172   -4.4448
            46  C8x C    -1.1414   -5.1586
            47  C8x C    -1.8345   -5.0828
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42   42  43 2
            43   42  44 1
            44   43  45 1
            45   44  46 2
            46   45  47 2
            47    5   7 1
            48   26  28 1
            49   29  31 1
            50   46  47 1
BRACKET     1    -1.0793    2.0793   -0.3483    2.0793
            1     1.0000   -1.1000    0.2517   -1.1000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C03512                      Compound
NAME        L-Tryptophanyl-tRNA(Trp)
FORMULA     C26H31N7O11PR(C5H8O6PR)n
REACTION    R03664
PATHWAY     ko00380  Tryptophan metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.2
DBLINKS     PubChem: 6322
            ChEBI: 29159
ATOM        59
            1   C1c C     5.8466  -16.2469
            2   C7a C     5.1707  -15.8055
            3   C1b C     6.5707  -15.8434
            4   N1a N     5.8707  -17.0779
            5   O6a O     4.4466  -16.2089
            6   C8y C     7.2870  -16.2663
            7   O7a O     5.1677  -14.9770
            8   C8x C     7.2064  -17.0945
            9   N4x N     7.9676  -17.4302
            10  C8y C     8.1035  -16.0911
            11  C8y C     8.5177  -16.8109
            12  C8x C     9.3481  -16.8121
            13  C8x C     9.7644  -16.0935
            14  C8x C     9.3502  -15.3737
            15  C8x C     8.5197  -15.3725
            16  N4y N     5.6997  -13.3384
            17  C8y C     6.3342  -13.7764
            18  C8x C     5.9859  -12.5108
            19  C8y C     7.0652  -13.2384
            20  N5x N     6.4135  -14.6177
            21  N5x N     6.8446  -12.5143
            22  C8y C     7.8101  -13.5660
            23  C8x C     7.1997  -14.9660
            24  N5x N     7.9066  -14.4488
            25  N1a N     8.4652  -13.0764
            26  C1y C     1.1652  -10.9246
            27  C1y C     0.9135  -10.1659
            28  C1y C     1.9755  -10.9246
            29  O2b O     0.5962  -11.9625
            30  O2x O     1.5549   -9.6970
            31  C1b C     0.5273   -9.3556
            32  C1y C     2.2100  -10.1763
            33  O1a O     2.4514  -11.5659
            34  P1b P     0.5962  -12.7659
            35  O2b O    -0.2693   -9.3556
            36  R   R     2.9755   -9.9349
            37  O2b O     2.1928  -12.7728
            38  O1c O     0.5962  -13.5591
            39  O1c O    -0.1969  -12.7659
            40  P1b P    -1.5969   -9.3556
            41  C1b C     3.0893  -12.7728
            42  O2b O    -1.5969   -8.5591
            43  O1c O    -1.5969  -10.1556
            44  O1c O    -2.3934   -9.3556
            45  C1y C     3.6342  -13.5728
            46  C1y C    -1.5969   -7.7625
            47  C1y C     3.8824  -14.3315
            48  O2x O     4.2755  -13.1073
            49  C1y C    -1.8451   -7.0004
            50  C1y C    -0.7831   -7.7625
            51  C1y C     4.6997  -14.3315
            52  O1a O     3.4384  -15.0268
            53  C1y C     4.9273  -13.5832
            54  O2x O    -1.2038   -6.5401
            55  C1b C    -2.2245   -6.2401
            56  C1y C    -0.5486   -7.0108
            57  O1a O    -0.3072   -8.4039
            58  O1a O    -3.0176   -6.2401
            59  R   R     0.2169   -6.7728
BOND        65
            1    15  10 1
            2     1   4 1 #Down
            3     6   8 2
            4     8   9 1
            5     9  11 1
            6    10   6 1
            7     2   5 2
            8     2   7 1
            9     3   6 1
            10    1   2 1
            11   16  17 1
            12   16  18 1
            13   17  19 2
            14   17  20 1
            15   18  21 2
            16   19  22 1
            17   20  23 2
            18   22  24 2
            19   22  25 1
            20   19  21 1
            21   23  24 1
            22    1   3 1
            23   10  11 2
            24   11  12 1
            25   12  13 2
            26   13  14 1
            27   14  15 2
            28   26  27 1
            29   26  28 1
            30   26  29 1 #Down
            31   27  30 1
            32   27  31 1 #Up
            33   28  32 1
            34   28  33 1 #Down
            35   29  34 1
            36   31  35 1
            37   32  36 1 #Up
            38   34  37 1
            39   34  38 1
            40   34  39 2
            41   35  40 1
            42   37  41 1
            43   40  42 1
            44   40  43 1
            45   40  44 2
            46   45  41 1 #Up
            47   46  42 1 #Down
            48   45  47 1
            49   45  48 1
            50   46  49 1
            51   46  50 1
            52   47  51 1
            53   47  52 1 #Down
            54   48  53 1
            55   49  54 1
            56   49  55 1 #Up
            57   50  56 1
            58   50  57 1 #Down
            59   51   7 1 #Down
            60   53  16 1 #Up
            61   55  58 1
            62   56  59 1 #Up
            63   30  32 1
            64   51  53 1
            65   54  56 1
BRACKET     1    -0.9500   -9.7900   -0.9500   -8.9100
            1     1.3500  -12.2800    1.3500  -13.1700
            1  n
  ORIGINAL  1   26  27  28  29  30  31  32  33  34  35  36  38  39
  REPEAT    1
///
ENTRY       C03514                      Compound
NAME        Limonin;
            Evodin
FORMULA     C26H30O8
MASS        470.1941
REMARK
COMMENT     Evodin: major constituent of Evodia fruit
REACTION    R05325 R08462
ENZYME      2.4.1.210       3.1.1.36
DBLINKS     CAS: 1180-71-8
            PubChem: 6323
            ChEBI: 16226
            KNApSAcK: C00003719
            3DMET: B01664
            NIKKAJI: J9.856F
ATOM        34
            1   C1z C    19.3470  -17.9501
            2   C1z C    18.1356  -18.6604
            3   C1y C    20.5710  -18.6540
            4   C1z C    19.3470  -16.5485
            5   O2x O    19.3406  -19.3262
            6   C1y C    16.9243  -17.9691
            7   C5x C    18.1356  -20.0556
            8   C1a C    17.5693  -17.2842
            9   C7x C    21.7886  -17.9564
            10  C1y C    20.5583  -15.8382
            11  C1x C    18.1166  -15.8636
            12  C1a C    19.3406  -15.1659
            13  C1z C    15.7319  -18.6604
            14  C1x C    16.9053  -16.5739
            15  C1x C    16.9243  -20.7595
            16  O5x O    19.3279  -20.7406
            17  O7x O    21.7823  -16.5420
            18  O6a O    22.9874  -18.6477
            19  C8y C    20.5519  -14.4557
            20  C1y C    15.7319  -20.0556
            21  C1y C    14.4066  -18.2418
            22  C1x C    16.7530  -17.7028
            23  C8x C    19.4294  -13.6501
            24  C8x C    21.6681  -13.6374
            25  C1z C    14.4001  -20.4869
            26  O2x O    13.5948  -19.3516
            27  C1x C    14.0958  -16.8782
            28  O7x O    16.4424  -16.3392
            29  C8x C    19.8607  -12.3373
            30  O2x O    21.2243  -12.3310
            31  C1a C    13.1443  -21.3113
            32  C1a C    14.4056  -22.1995
            33  C7x C    15.1042  -15.9397
            34  O6a O    14.7934  -14.5951
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Down
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 2
            16    9  17 1
            17    9  18 2
            18   10  19 1 #Down
            19   13  20 1
            20   13  21 1
            21   13  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   21  26 1
            26   21  27 1
            27   22  28 1
            28   23  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 1
            32   27  33 1
            33   33  34 2
            34    3   5 1 #Up
            35   10  17 1
            36   11  14 1
            37   15  20 1
            38   25  26 1
            39   28  33 1
            40   29  30 1
///
ENTRY       C03515                      Compound
NAME        Luteolin 7-O-glucuronide;
            Luteolin 7-O-beta-D-glucuronide
FORMULA     C21H18O12
MASS        462.0798
REMARK
REACTION    R03589 R06827
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.4.1.189       2.4.1.190
DBLINKS     PubChem: 6324
            ChEBI: 18128
            3DMET: B01665
            NIKKAJI: J387.924K
ATOM        33
            1   C8y C    17.2189  -14.4177
            2   C8x C    17.2189  -15.8182
            3   C8y C    18.4346  -16.5184
            4   C8x C    18.4346  -13.7175
            5   C8y C    19.6432  -14.4177
            6   C8y C    19.6373  -15.8182
            7   C8y C    20.8471  -16.5237
            8   C8x C    22.0629  -15.8285
            9   C8y C    22.0690  -14.4281
            10  O2x O    20.8592  -13.7228
            11  C8y C    23.2847  -13.7331
            12  C8x C    24.4908  -14.4418
            13  C8y C    25.7065  -13.7467
            14  C8y C    25.7126  -12.3463
            15  C8x C    24.5028  -11.6410
            16  C8x C    23.2869  -12.3359
            17  O1a O    26.8584  -11.6513
            18  O5x O    20.8412  -17.9241
            19  O2a O    16.0065  -13.7170
            20  C1y C    14.7933  -14.4166
            21  O2x O    13.5866  -13.7185
            22  C1y C    12.3734  -14.4181
            23  C1y C    12.3727  -15.8185
            24  C1y C    13.5852  -16.5194
            25  C1y C    14.7983  -15.8199
            26  C6a C    11.1610  -13.7174
            27  O6a O    11.1617  -12.3169
            28  O6a O     9.9478  -14.4169
            29  O1a O    11.1595  -16.5182
            30  O1a O    13.5844  -17.9198
            31  O1a O    16.0123  -16.5182
            32  O1a O    18.4380  -17.9188
            33  O1a O    26.8463  -14.4522
BOND        36
            1    15  16 2
            2    16  11 1
            3     5   6 1
            4     6   7 1
            5    14  17 1
            6     7   8 1
            7     7  18 2
            8     8   9 2
            9     1  19 1
            10    9  10 1
            11   20  19 1 #Up
            12   10   5 1
            13    9  11 1
            14    1   2 2
            15    2   3 1
            16   20  21 1
            17   21  22 1
            18   22  23 1
            19   23  24 1
            20   24  25 1
            21   25  20 1
            22    3   6 2
            23   22  26 1 #Up
            24    5   4 2
            25   26  27 1
            26    4   1 1
            27   26  28 2
            28   11  12 2
            29   23  29 1 #Down
            30   12  13 1
            31   24  30 1 #Up
            32   13  14 2
            33   25  31 1 #Down
            34   14  15 1
            35    3  32 1
            36   13  33 1
///
ENTRY       C03516                      Compound
NAME        Magnesium protoporphyrin;
            Magnesium protoporphyrin IX;
            Mg-protoporphyrin IX
FORMULA     C34H32MgN4O4
MASS        584.2274
REACTION    R03877 R04237
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.11        6.6.1.1
DBLINKS     PubChem: 6325
            ChEBI: 15431
            KNApSAcK: C00007369
            PDB-CCD: HEG
            3DMET: B01666
ATOM        43
            1   C8y C    28.1110  -23.0092
            2   C8x C    26.8676  -23.5516
            3   N4y N    28.2054  -21.6538
            4   C8y C    29.4432  -23.5219
            5   C8y C    25.5880  -23.0408
            6   C8y C    29.5257  -21.3389
            7   C8y C    30.2523  -22.4867
            8   C8y C    24.3811  -23.6464
            9   N5x N    25.3734  -21.6901
            10  C8x C    30.0134  -20.1189
            11  N4y N    25.2789  -18.7624
            12  C8y C    23.4105  -22.7413
            13  C8y C    24.0415  -21.4697
            14  C8y C    29.5140  -18.9002
            15  C8y C    25.4516  -17.4119
            16  C8y C    23.9284  -19.0005
            17  C8x C    23.5004  -20.2684
            18  C8y C    30.1264  -17.6684
            19  N5x N    28.1693  -18.6913
            20  C8y C    24.2199  -16.8357
            21  C8x C    26.6834  -16.7529
            22  C8y C    23.2870  -17.8107
            23  C8y C    29.1571  -16.7285
            24  C8y C    27.9499  -17.3595
            25  C2b C    24.2083  -15.4618
            26  C1a C    21.9189  -17.8107
            27  C1a C    29.1455  -15.3544
            28  C2a C    25.3928  -14.7612
            29  C2b C    31.4829  -17.4428
            30  C2a C    32.3976  -18.5539
            31  C1b C    29.4061  -24.9662
            32  C1b C    30.6478  -25.7167
            33  C6a C    30.6113  -27.1598
            34  O6a O    31.8528  -27.9104
            35  O6a O    29.3473  -27.8594
            36  C1b C    24.3260  -24.9912
            37  C1b C    23.1284  -25.6230
            38  C6a C    23.0734  -26.9677
            39  O6a O    21.8758  -27.5924
            40  O6a O    24.2091  -27.6946
            41  C1a C    21.9684  -22.8076
            42  C1a C    31.5611  -22.5499
            43  Z   Mg   26.7008  -20.2093
BOND        48
            1    11  16 1
            2    13  17 2
            3    14  18 1
            4    14  19 2
            5    15  20 2
            6    15  21 1
            7    16  22 2
            8    18  23 2
            9    19  24 1
            10   20  25 1
            11   22  26 1
            12   23  27 1
            13    6   7 1
            14   12  13 1
            15   16  17 1
            16   20  22 1
            17   21  24 2
            18   23  24 1
            19   25  28 2
            20   18  29 1
            21   29  30 2
            22    1   2 2
            23    4  31 1
            24    1   3 1
            25   31  32 1
            26    1   4 1
            27   32  33 1
            28    2   5 1
            29   33  34 2
            30    3   6 1
            31   33  35 1
            32    4   7 2
            33    8  36 1
            34    5   8 1
            35   36  37 1
            36    5   9 2
            37   37  38 1
            38    6  10 2
            39   38  39 1
            40    8  12 2
            41   38  40 2
            42    9  13 1
            43   12  41 1
            44   10  14 1
            45    7  42 1
            46   11  15 1
            47   11  43 1
            48    3  43 1
///
ENTRY       C03517                      Compound
NAME        Monoterpenyl diphosphate
FORMULA     P2H3O7R
COMMENT     R=monoterpenyl group
            generic compound in reaction hierarchy
REACTION    R03016
ENZYME      3.1.7.3
DBLINKS     PubChem: 6326
ATOM        10
            1   R   R    14.2800  -19.4600
            2   O2b O    15.4924  -18.7600
            3   P1b P    16.8924  -18.7600
            4   O1c O    16.8924  -20.1600
            5   O2c O    18.2924  -18.7600
            6   O1c O    16.8924  -17.3600
            7   P1b P    19.6924  -18.7600
            8   O1c O    19.6924  -20.1600
            9   O1c O    21.0924  -18.7600
            10  O1c O    19.6924  -17.3600
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 2
///
ENTRY       C03518                      Compound
NAME        N-Acetyl-D-glucosaminide
FORMULA     C8H14NO6R
REACTION    R02334 R06082
ENZYME      3.2.1.14
DBLINKS     PubChem: 6327
            ChEBI: 28401
ATOM        16
            1   C1y C     0.4448    0.0069
            2   C1y C     0.4448    0.8414
            3   C1y C    -0.2759   -0.4069
            4   N1b N     1.1621   -0.4069
            5   O2x O    -0.2759    1.2517
            6   O2a O     1.1621    1.2517
            7   C1y C    -1.0000    0.0069
            8   O1a O    -0.2759   -1.2345
            9   C5a C     1.1655   -1.2345
            10  C1y C    -1.0000    0.8414
            11  R   R     1.8828    0.8345
            12  O1a O    -1.7069   -0.4069
            13  C1a C     1.8862   -1.6517
            14  O5a O     0.4448   -1.6517
            15  C1b C    -1.7069    1.2517
            16  O1a O    -2.3448    0.7172
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1
///
ENTRY       C03519                      Compound
NAME        N-Acetyl-L-phenylalanine
FORMULA     C11H13NO3
MASS        207.0895
REACTION    R00693
PATHWAY     ko00360  Phenylalanine metabolism
ENZYME      2.3.1.53
DBLINKS     CAS: 2018-61-3
            PubChem: 6328
            ChEBI: 16259
            3DMET: B00595
            NIKKAJI: J27.562J
ATOM        15
            1   C1c C    19.5726  -13.9226
            2   C1b C    18.4826  -12.9938
            3   N1b N    19.5726  -15.3855
            4   C6a C    20.9011  -13.4516
            5   C8y C    17.2767  -13.7097
            6   C5a C    20.7851  -16.0949
            7   O6a O    22.0427  -14.2708
            8   O6a O    20.9205  -12.1748
            9   C8x C    17.2767  -15.1156
            10  C8x C    16.0642  -12.9938
            11  C1a C    20.7786  -17.4945
            12  O5a O    21.9974  -15.3919
            13  C8x C    16.0642  -15.8185
            14  C8x C    14.8261  -13.7097
            15  C8x C    14.8261  -15.1156
BOND        15
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    9  13 2
            13   10  14 1
            14   13  15 1
            15   14  15 2
///
ENTRY       C03521                      Compound
NAME        N-Glycolyl-D-mannosamine;
            Glycolyl-D-mannosamine
FORMULA     C8H15NO7
MASS        237.0849
DBLINKS     PubChem: 6329
            ChEBI: 28255
            NIKKAJI: J2.742.954H
ATOM        16
            1   C1y C    18.2551  -14.2304
            2   C1y C    17.0655  -14.9164
            3   C1y C    18.2551  -12.8645
            4   N1b N    19.8476  -14.9228
            5   C1y C    15.8757  -14.2304
            6   O1a O    17.0717  -16.2888
            7   O2x O    17.0655  -12.1847
            8   O1a O    19.4447  -12.1847
            9   C5a C    20.8989  -16.0180
            10  C1y C    15.8757  -12.8645
            11  O1a O    14.7051  -14.9164
            12  C1b C    22.0821  -15.3319
            13  O5a O    20.9625  -17.3840
            14  C1b C    14.7051  -12.1847
            15  O1a O    23.2655  -16.0180
            16  O1a O    13.6539  -13.0660
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   12  15 1
            15   14  16 1
            16    7  10 1
///
ENTRY       C03522                      Compound
NAME        N-Methyl-4-aminobenzoate
FORMULA     C8H9NO2
MASS        151.0633
DBLINKS     PubChem: 6330
            NIKKAJI: J139.221B
ATOM        11
            1   C8y C    18.4489  -13.3308
            2   C8x C    17.2443  -14.0293
            3   C8x C    19.6726  -14.0293
            4   C6a C    18.5126  -12.0805
            5   C8x C    17.2443  -15.4387
            6   C8x C    19.6726  -15.4387
            7   O6a O    19.7234  -11.3822
            8   O6a O    17.3015  -11.3886
            9   C8y C    18.4489  -16.1498
            10  N1b N    18.5126  -17.6102
            11  C1a C    17.3080  -18.3086
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     9  10 1
            10   10  11 1
            11    6   9 1
///
ENTRY       C03523                      Compound
NAME        N-Substituted amino acid
FORMULA     C3H3NO3R2
REACTION    R04238
ENZYME      3.1.1.29
DBLINKS     PubChem: 6331
ATOM        9
            1   C1c C     0.1517    0.4207
            2   N1b N     0.1448   -0.3690
            3   C6a C     0.8966    0.6759
            4   R   R    -0.5000    0.8621
            5   C5a C    -0.8172   -0.9586
            6   O6a O     1.5276    0.2276
            7   O6a O     0.8966    1.4517
            8   O5a O    -0.8207   -1.7414
            9   R   R    -1.4828   -0.5655
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2
            8     5   9 1
///
ENTRY       C03524                      Compound
NAME        N2'-Acetylgentamicin C1a
FORMULA     C21H41N5O8
MASS        491.2955
REACTION    R03056
ENZYME      2.3.1.59
DBLINKS     PubChem: 6332
            ChEBI: 28147
            NIKKAJI: J2.742.957B
ATOM        34
            1   C1x C    22.8304  -19.4658
            2   C1z C    22.8304  -20.8613
            3   C1y C    24.0389  -21.5591
            4   C1y C    25.2475  -20.8613
            5   C1y C    25.2475  -19.4658
            6   O2x O    24.0389  -18.7681
            7   O2a O    26.4747  -18.7571
            8   C1y C    27.6833  -18.0593
            9   C1y C    28.9201  -18.7736
            10  C1x C    30.1288  -18.0759
            11  C1y C    30.1290  -16.6803
            12  C1y C    28.8921  -15.9661
            13  C1y C    27.6835  -16.6637
            14  O1a O    26.4747  -21.5701
            15  C1a C    22.4693  -22.2093
            16  O1a O    21.4348  -20.8613
            17  N1b N    24.0389  -22.9545
            18  C1a C    22.8136  -23.6621
            19  N1a N    28.9199  -20.1634
            20  O1a O    26.5032  -15.9820
            21  N1a N    31.3609  -15.9690
            22  O2a O    28.8923  -14.5815
            23  C1y C    30.1075  -13.8801
            24  O2x O    31.3022  -14.5703
            25  C1y C    32.5109  -13.8728
            26  C1x C    32.5112  -12.4773
            27  C1x C    31.3166  -11.7871
            28  C1y C    30.1078  -12.4845
            29  C1b C    33.7379  -14.5816
            30  N1b N    28.8856  -11.7784
            31  N1a N    33.7373  -16.0055
            32  C5a C    28.8858  -10.3602
            33  O5a O    30.1164   -9.6496
            34  C1a C    27.6916   -9.6705
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    4  14 1 #Down
            16    2  15 1 #Down
            17    2  16 1 #Up
            18    3  17 1 #Up
            19   17  18 1
            20    9  19 1 #Up
            21   13  20 1 #Up
            22   11  21 1 #Up
            23   12  22 1 #Down
            24   23  22 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   25  29 1 #Up
            32   28  30 1 #Down
            33   29  31 1
            34   30  32 1
            35   32  33 2
            36   32  34 1
///
ENTRY       C03525                      Compound
NAME        O-Acetylneuraminic acid;
            O-Acetylated sialic acid
FORMULA     C11H19NO9
MASS        309.106
REMARK
DBLINKS     PubChem: 6333
            ChEBI: 28879
            3DMET: B04901
            NIKKAJI: J2.742.962I
ATOM        21
            1   C1y C    24.5064  -17.2071
            2   O2x O    25.7242  -16.5137
            3   C1y C    24.5064  -18.6112
            4   C1c C    23.2944  -16.5137
            5   C1z C    26.9360  -17.2071
            6   C1y C    25.7242  -19.3163
            7   N1a N    23.2944  -19.3163
            8   C1c C    23.2944  -15.1096
            9   O1a O    22.0769  -17.2071
            10  C1x C    26.9360  -18.6112
            11  C6a C    27.9207  -16.2107
            12  O1a O    28.2820  -17.5684
            13  O1a O    25.7242  -20.7147
            14  C1b C    22.0826  -14.4046
            15  O1a O    24.5064  -14.4046
            16  O6a O    29.2782  -16.5662
            17  O6a O    27.5478  -14.8590
            18  O7a O    22.0826  -13.0063
            19  C7a C    23.2887  -12.3071
            20  C1a C    24.4948  -13.0063
            21  O6a O    23.2887  -10.9147
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Either
            11    5  12 1
            12    6  13 1 #Down
            13    8  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   11  17 2
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    6  10 1
///
ENTRY       C03526                      Compound
NAME        O-Sinapoylglucarolactone
REACTION    R03861
ENZYME      2.3.1.132
///
ENTRY       C03527                      Compound
NAME        Oxidized Latia luciferin
FORMULA     C13H22O
MASS        194.1671
REACTION    R03907
ENZYME      1.14.99.21
DBLINKS     PubChem: 6335
            NIKKAJI: J45.860K
ATOM        14
            1   C2y C    19.1490  -16.0906
            2   C1z C    17.9311  -15.3982
            3   C2y C    19.1490  -17.5007
            4   C1b C    20.3542  -15.3918
            5   C1x C    16.7197  -16.0906
            6   C1a C    17.2132  -14.1867
            7   C1a C    18.6107  -14.1867
            8   C1x C    17.9311  -18.2186
            9   C1a C    20.3605  -18.1992
            10  C1b C    21.5656  -16.0841
            11  C1x C    16.7197  -17.5007
            12  C5a C    22.7707  -15.3855
            13  O5a O    23.9821  -16.0778
            14  C1a C    22.7642  -14.1344
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14    8  11 1
///
ENTRY       C03529                      Compound
NAME        Peptide formylkynurenine
FORMULA     C12H11N3O4R2
REACTION    R04032
ENZYME      1.13.11.26
DBLINKS     PubChem: 6336
ATOM        21
            1   C1c C    26.6708  -22.3364
            2   C5a C    25.4671  -23.0342
            3   N1b N    26.6708  -20.9466
            4   C1b C    27.8744  -23.0342
            5   N1b N    24.2573  -22.3364
            6   O5a O    25.4671  -24.4241
            7   C5a C    25.4671  -20.2488
            8   C5a C    29.0782  -22.3364
            9   R   R    23.0536  -23.0342
            10  O5a O    24.2573  -20.9466
            11  R   R    25.4671  -18.8589
            12  N1b N    31.3225  -21.8553
            13  C8y C    30.6111  -20.6280
            14  C8y C    29.2240  -20.9253
            15  C8x C    31.0390  -19.3031
            16  C8x C    30.1056  -18.2701
            17  C8x C    28.7185  -18.5674
            18  C8x C    28.2907  -19.8924
            19  C4a C    32.7225  -21.8553
            20  O5a O    30.2906  -23.0364
            21  O4a O    33.4225  -23.0677
BOND        21
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11   12  13 1
            12   13  14 2
            13    8  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   14  18 1
            19   12  19 1
            20    8  20 2
            21   19  21 2
///
ENTRY       C03530                      Compound
NAME        Peptidyl-L-lysyl-peptide
FORMULA     C12H20N5O5R3(C2H2NOR)n(C2H2NOR)n
REACTION    R04239
ENZYME      1.4.3.13
DBLINKS     PubChem: 6337
ATOM        35
            1   C1c C    -0.9862   -0.0207
            2   C5a C    -0.3724   -0.3759
            3   N1b N    -1.6035   -0.3759
            4   C1b C    -0.9862    0.6897
            5   N1b N     0.2448   -0.0207
            6   O5a O    -0.3724   -1.0897
            7   C5a C    -2.5069   -0.0207
            8   C1b C    -0.3724    1.0448
            9   C1c C     1.1000   -0.3759
            10  C1c C    -3.2103   -0.3759
            11  O5a O    -2.5069    0.6897
            12  C1b C    -0.3724    1.7552
            13  C5a C     1.7138   -0.0207
            14  R   R     1.1000   -1.0897
            15  N1b N    -3.8276   -0.0207
            16  R   R    -3.2103   -1.0897
            17  C1b C     0.2448    2.1103
            18  N1b N     2.3310   -0.3759
            19  O5a O     1.7138    0.6897
            20  C5a C    -4.6862   -0.3759
            21  N1a N     0.2448    2.8207
            22  C1c C     3.2276   -0.0207
            23  C1c C    -5.3552   -0.0207
            24  O5a O    -4.6862   -1.0897
            25  C5a C     3.8414   -0.3759
            26  R   R     3.2276    0.6897
            27  N1a N    -5.9724   -0.3759
            28  R   R    -5.3552    0.6897
            29  N1b N     4.4586   -0.0207
            30  O5a O     3.8414   -1.0897
            31  C1c C     5.0724   -0.3759
            32  C6a C     5.6897   -0.0207
            33  R   R     5.0724   -1.0897
            34  O6a O     6.3035   -0.3759
            35  O6a O     5.6897    0.6897
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   10  16 1 #Down
            16   12  17 1
            17   13  18 1
            18   13  19 2
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 2
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   23  28 1 #Up
            28   25  29 1
            29   25  30 2
            30   29  31 1
            31   31  32 1
            32   31  33 1 #Up
            33   32  34 1
            34   32  35 2
BRACKET     1    -5.0379   -0.5310   -5.0379    0.1759
            1    -2.8897    0.1759   -2.8897   -0.5310
            1  n
  ORIGINAL  1   10  15  16  20  24
  REPEAT    1
            2     0.7517   -0.5310    0.7517    0.1759
            2     2.8310    0.1759    2.8310   -0.5310
            2  n
  ORIGINAL  2    9  13  14  18  19
  REPEAT    2
///
ENTRY       C03531                      Compound
NAME        Peptidyl-allysyl-peptide
FORMULA     C12H17N4O6R3(C2H2NOR)n(C2H2NOR)n
REACTION    R04239
ENZYME      1.4.3.13
DBLINKS     PubChem: 6338
ATOM        35
            1   C1c C    -0.9897   -0.0207
            2   C5a C    -0.3759   -0.3759
            3   N1b N    -1.6069   -0.3759
            4   C1b C    -0.9897    0.6897
            5   N1b N     0.2414   -0.0207
            6   O5a O    -0.3759   -1.0897
            7   C5a C    -2.5069   -0.0207
            8   C1b C    -0.3759    1.0448
            9   C1c C     1.0966   -0.3759
            10  C1c C    -3.2138   -0.3759
            11  O5a O    -2.5069    0.6897
            12  C1b C    -0.3759    1.7552
            13  C5a C     1.7138   -0.0207
            14  R   R     1.0966   -1.0897
            15  N1b N    -3.8310   -0.0207
            16  R   R    -3.2138   -1.0897
            17  C4a C     0.2414    2.1103
            18  N1b N     2.3276   -0.3759
            19  O5a O     1.7138    0.6897
            20  C5a C    -4.6897   -0.3759
            21  O4a O     0.2414    2.8207
            22  C1c C     3.2241   -0.0207
            23  C1c C    -5.3586   -0.0207
            24  O5a O    -4.6897   -1.0897
            25  C5a C     3.8379   -0.3759
            26  R   R     3.2241    0.6897
            27  N1a N    -5.9759   -0.3759
            28  R   R    -5.3586    0.6897
            29  N1b N     4.4552   -0.0207
            30  O5a O     3.8379   -1.0897
            31  C1c C     5.0690   -0.3759
            32  C6a C     5.6862   -0.0207
            33  R   R     5.0690   -1.0897
            34  O6a O     6.3000   -0.3759
            35  O6a O     5.6862    0.6897
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   10  16 1 #Down
            16   12  17 1
            17   13  18 1
            18   13  19 2
            19   15  20 1
            20   17  21 2
            21   18  22 1
            22   20  23 1
            23   20  24 2
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   23  28 1 #Up
            28   25  29 1
            29   25  30 2
            30   29  31 1
            31   31  32 1
            32   31  33 1 #Up
            33   32  34 1
            34   32  35 2
BRACKET     1     0.7517   -0.5310    0.7517    0.1759
            1     2.8310    0.1759    2.8310   -0.5310
            1  n
  ORIGINAL  1    9  13  14  18  19
  REPEAT    1
            2    -5.0276   -0.5310   -5.0276    0.1759
            2    -2.8897    0.1759   -2.8897   -0.5310
            2  n
  ORIGINAL  2   10  15  16  20  24
  REPEAT    2
///
ENTRY       C03533                      Compound
NAME        Picornavirus polyprotein
DBLINKS     PubChem: 6339
///
ENTRY       C03535                      Compound
NAME        Polysulfate of cellulose
FORMULA     (C6H10O11S2)n
DBLINKS     PubChem: 6340
ATOM        21
            1   C1y C    -0.1310   -0.1621
            2   C1y C    -0.7483    0.1034
            3   O2x O     1.0586    0.3345
            4   C1b C    -0.5483    0.5586
            5   C1y C    -0.3690   -0.6448
            6   O1a O    -1.5138   -0.1966
            7   C1x C     1.2552   -0.5138
            8   O2a O    -0.1414    1.2828
            9   C1y C     0.6517   -0.1966
            10  O1a O    -1.2138   -0.6448
            11  Z   *    -2.7207   -0.1966
            12  Z   *     2.4276   -0.1966
            13  S4a S    -0.1414    2.1103
            14  O2a O     0.6552   -0.7310
            15  O1d O    -0.1414    2.9448
            16  O1d O    -0.9724    2.1103
            17  O1d O     0.6931    2.1103
            18  S4a S     0.6552   -1.5586
            19  O1d O     0.6552   -2.3931
            20  O1d O    -0.1759   -1.5586
            21  O1d O     1.4862   -1.5586
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17   14  18 1
            18   18  19 1
            19   18  20 2
            20   18  21 2
            21    7   9 1
BRACKET     1    -2.1793   -0.6103   -2.1793    0.2483
            1     1.8103    0.0966    1.8103   -0.7724
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  13  14  15  16  17  18
            1   19  20  21
  REPEAT    1
///
ENTRY       C03536                      Compound
NAME        Pyrimidine 5'-nucleotide
FORMULA     C9H14N2O7P
MASS        293.0539
COMMENT     generic compound in reaction hierarchy
REACTION    R02171
ENZYME      3.2.2.10
DBLINKS     PubChem: 6341
            ChEBI: 39457
            NIKKAJI: J2.742.971H
ATOM        19
            1   C1y C    29.4526  -22.5751
            2   N5y N    30.0712  -20.4807 #+
            3   O2x O    28.3443  -21.7934
            4   C1y C    29.0268  -23.8761
            5   C8x C    31.2846  -19.8390
            6   C8x C    28.8926  -19.7865
            7   C1y C    27.2649  -22.5751
            8   C1y C    27.6792  -23.8761
            9   O1a O    29.8260  -24.9671
            10  C8x C    31.2438  -18.4271
            11  N5x N    28.8926  -18.4271
            12  C1b C    25.9814  -22.1609
            13  O1a O    26.8798  -24.9613
            14  C8x C    30.0712  -17.7504
            15  O2b O    25.7131  -20.8308
            16  P1b P    24.3479  -20.8308
            17  O1c O    23.0002  -20.8308
            18  O1c O    24.3537  -19.4830
            19  O1c O    24.3420  -22.1843
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7   8 1
            20   11  14 2
///
ENTRY       C03537                      Compound
NAME        S-Acetylthioethanolamine
FORMULA     C4H9NOS
MASS        119.0405
REACTION    R03668
ENZYME      2.3.1.11
DBLINKS     PubChem: 6342
            ChEBI: 17853
            3DMET: B00596
            NIKKAJI: J1.305.333B
ATOM        7
            1   S2a S    17.8524  -15.7887
            2   C5a C    16.6422  -15.0870
            3   C1b C    19.0626  -15.0870
            4   C1a C    16.6422  -13.6903
            5   O5a O    15.4320  -15.7950
            6   C1b C    20.2792  -15.7887
            7   N1a N    21.4894  -15.0870
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
///
ENTRY       C03539                      Compound
NAME        S-Ribosyl-L-homocysteine;
            S-D-Ribosyl-L-homocysteine;
            Ribose-5-S-homocysteine;
            S-Ribosylhomocysteine;
            S-(5-Deoxy-D-ribos-5-yl)-L-homocysteine
FORMULA     C9H17NO6S
MASS        267.0777
REACTION    R00194 R01291
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko01100  Metabolic pathways
ENZYME      3.2.2.9         4.4.1.21
DBLINKS     PubChem: 6343
            KNApSAcK: C00019629
            PDB-CCD: RHC
            3DMET: B01667
            NIKKAJI: J1.589.202A
ATOM        17
            1   O1a O    14.4336   -7.2731
            2   C1y C    13.6598   -7.5179
            3   O2x O    12.9824   -7.0138
            4   C1y C    13.4039   -8.2642
            5   C1y C    12.3266   -7.4834
            6   C1y C    12.5818   -8.2642
            7   O1a O    13.6495   -9.0587
            8   C1b C    11.5527   -7.2420
            9   O1a O    12.3163   -9.0553
            10  S2a S    10.8892   -7.7393
            11  C1b C    10.1678   -7.3213
            12  C1b C     9.4457   -7.7359
            13  C1c C     8.7270   -7.3213
            14  C6a C     8.0049   -7.7359
            15  N1a N     8.7270   -6.4855
            16  O6a O     7.2870   -7.3213
            17  O6a O     8.0049   -8.5683
BOND        17
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1 #Up
            8     6   9 1 #Down
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1 #Up
            15   14  16 1
            16   14  17 2
            17    5   6 1
///
ENTRY       C03541                      Compound
NAME        Tetrahydrofolyl-[Glu](n);
            Tetrahydrofolyl-[Glu](n+1);
            THF-polyglutamate;
            Tetrahydropteroyl-[gamma-Glu]n;
            Tetrahydropteroyl-[gamma-Glu]n+1
FORMULA     C19H23N7O6(C5H7NO3)n
REACTION    R04241 R04242
PATHWAY     ko00790  Folate biosynthesis
ENZYME      3.4.19.9        6.3.2.17
DBLINKS     PubChem: 6345
            ChEBI: 28624
ATOM        41
            1   C8y C    13.1789  -17.2002
            2   C8y C    13.1946  -15.8163
            3   N1x N    14.3742  -17.8922
            4   C8y C    11.9916  -17.8842
            5   N1x N    14.3976  -15.1246
            6   N5x N    11.9916  -15.1246
            7   C1y C    15.5849  -17.2002
            8   N4x N    10.7886  -17.2002
            9   O5x O    11.9916  -19.2680
            10  C1x C    15.5849  -15.8243
            11  C8y C    10.7886  -15.8163
            12  C1b C    16.7799  -17.9077
            13  N1a N     9.6016  -15.1246
            14  N1b N    17.9672  -17.2236
            15  C8y C    19.1702  -17.9157
            16  C8x C    19.1624  -19.2915
            17  C8x C    20.3652  -17.2236
            18  C8x C    20.3575  -19.9913
            19  C8x C    21.5604  -17.9157
            20  C8y C    21.5525  -19.3072
            21  C5a C    22.7477  -19.9993
            22  N1b N    25.8485  -19.3152
            23  O5a O    22.7477  -21.3831
            24  C1c C    27.0357  -20.0070
            25  C1b C    28.2387  -19.3230
            26  C6a C    27.0278  -21.3988
            27  C1b C    29.4417  -20.0227
            28  O6a O    25.8327  -22.0828
            29  O6a O    28.2230  -22.0906
            30  C5a C    30.6210  -19.3230
            31  O5a O    30.6133  -17.9471
            32  N1b N    33.2846  -19.9985
            33  C1c C    34.4559  -19.3088
            34  C1b C    35.6669  -19.9943
            35  C1b C    36.8860  -19.2761
            36  C6a C    34.4439  -17.9200
            37  O6a O    33.2225  -17.2288
            38  O6a O    35.6473  -17.2113
            39  C6a C    38.0963  -19.9606
            40  O6a O    39.2948  -19.2541
            41  O6a O    38.1086  -21.3497
BOND        43
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   24  22 1
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 2
            31    7  10 1
            32    8  11 1
            33   19  20 1
            34   30  32 1
            35   33  32 1
            36   33  34 1
            37   34  35 1
            38   33  36 1
            39   36  37 1
            40   36  38 2
            41   35  39 1
            42   39  40 1
            43   39  41 2
BRACKET     1    24.2900  -23.8700   24.2900  -16.1000
            1    31.0100  -15.9600   31.0100  -23.7300
            1  n
  ORIGINAL  1   22  24  25  26  27  28  29  30  31
  REPEAT    1
///
ENTRY       C03544                      Compound
NAME        [Xanthine dehydrogenase];
            [Xanthine : NAD oxidoreductase]
REACTION    R04039
ENZYME      1.8.4.7
DBLINKS     PubChem: 6348
///
ENTRY       C03546                      Compound
NAME        myo-Inositol 4-phosphate;
            D-myo-Inositol 4-phosphate;
            1D-myo-Inositol 4-phosphate;
            1D-myo-Inositol 4-monophosphate;
            Inositol 4-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R01186 R03393
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
ENZYME      3.1.3.25        3.1.3.57
DBLINKS     CAS: 46495-39-0
            PubChem: 6349
            ChEBI: 18384
            3DMET: B01669
            NIKKAJI: J392.708C
ATOM        16
            1   P1b P    20.9546  -16.1561
            2   O2b O    19.5836  -16.1561
            3   O1c O    22.3317  -16.1561
            4   O1c O    20.9546  -14.7789
            5   O1c O    20.9546  -17.5270
            6   C1y C    18.3959  -15.4738
            7   C1y C    18.3959  -14.0839
            8   C1y C    17.1955  -16.1751
            9   C1y C    17.1955  -13.4017
            10  O1a O    19.5836  -13.3953
            11  C1y C    16.0015  -15.4738
            12  O1a O    17.1892  -17.5523
            13  C1y C    16.0015  -14.0839
            14  O1a O    17.1892  -12.1643
            15  O1a O    14.8075  -16.1561
            16  O1a O    14.7400  -13.3194
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1 #Up
            15   13  16 1 #Up
            16   11  13 1
///
ENTRY       C03547                      Compound
NAME        omega-Hydroxy fatty acid
FORMULA     H2CO3(CH2)n
REACTION    R01347 R01348
PATHWAY     ko00071  Fatty acid metabolism
ENZYME      1.14.15.3
DBLINKS     PubChem: 6350
            ChEBI: 10615
            LipidBank: DFA0267
ATOM        5
            1   C6a C     0.5862    0.0862
            2   C1b C    -0.2345   -0.3276
            3   O6a O     1.3035   -0.3276
            4   O6a O     0.5862    0.9103
            5   O1a O    -1.2483    0.0862
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
BRACKET     1    -0.6276   -0.5138   -0.6276    0.2966
            1     0.1310    0.2966    0.1310   -0.5138
            1  n
  ORIGINAL  1    2
  REPEAT    1
///
ENTRY       C03548                      Compound
NAME        trans-2,3-Epoxysuccinate
FORMULA     C4H4O5
MASS        132.0059
COMMENT     relative configurations (including both enantiomers)
REACTION    R02547
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
ENZYME      3.3.2.4
DBLINKS     PubChem: 6351
            ChEBI: 15900
            3DMET: B01670
            NIKKAJI: J135.998C
ATOM        9
            1   C1y C    17.8168  -15.2554
            2   C1y C    19.0020  -14.5684
            3   O2x O    17.8168  -13.8371
            4   C6a C    16.6254  -14.5684
            5   C6a C    20.1869  -15.2554
            6   O6a O    16.6828  -13.0050
            7   O6a O    15.3703  -15.3254
            8   O6a O    20.1869  -16.7633
            9   O6a O    21.3721  -14.5620
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     2   3 1
///
ENTRY       C03557                      Compound
NAME        2-Aminoethylphosphonate;
            (2-Aminoethyl)phosphonate;
            Ciliatine
FORMULA     C2H8NO3P
MASS        125.0242
COMMENT     Source: Anthopleura elegantissima [TAX:6110]
REACTION    R04152 R04247 R04248 R04249 R04250 R04252
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
            ko01100  Metabolic pathways
            ko02010  ABC transporters
ENZYME      1.1.99.-        2.6.1.37        2.7.7.14        4.99.1.-
DBLINKS     CAS: 2041-14-7
            PubChem: 6353
            ChEBI: 15573
            3DMET: B00598
            NIKKAJI: J13.761H
ATOM        7
            1   C1b C    18.4075  -15.0886
            2   P1b P    18.4075  -13.6919
            3   C1b C    17.1912  -15.7902
            4   O1c O    17.0045  -13.6919
            5   O1c O    19.8042  -13.6919
            6   O1c O    18.4075  -12.2889
            7   N1a N    17.1912  -17.1866
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C03561                      Compound
NAME        (R)-3-Hydroxybutanoyl-CoA;
            (3R)-3-Hydroxybutanoyl-CoA
FORMULA     C25H42N7O18P3S
MASS        853.152
REACTION    R01977 R03027 R03276 R04254
PATHWAY     ko00071  Fatty acid metabolism
            ko00650  Butanoate metabolism
ENZYME      1.1.1.36        2.3.1.-         4.2.1.55        5.1.2.3
DBLINKS     PubChem: 6354
            ChEBI: 15452
            3DMET: B04902
            NIKKAJI: J2.742.980G
ATOM        54
            1   N4y N     0.6552    2.1724
            2   C1y C    -0.2172    1.5828
            3   C8y C     1.9690    2.1724
            4   C8x C     0.6552    2.9310
            5   O2x O    -0.8345    2.0310
            6   C1y C    -0.4414    0.8759
            7   C8y C     1.9690    2.9310
            8   N5x N     2.6172    1.7897
            9   N5x N     1.3103    3.3138
            10  C1y C    -1.4483    1.5931
            11  C1y C    -1.2069    0.8759
            12  O1a O     0.0000    0.2724
            13  C8y C     2.6172    3.3069
            14  C8x C     3.2759    2.1724
            15  C1b C    -2.1483    1.8138
            16  O2b O    -1.6483    0.2690
            17  N5x N     3.2759    2.9310
            18  N1a N     2.6172    4.0552
            19  O2b O    -3.1759    1.3276
            20  P1b P    -2.3862    0.2655
            21  P1b P    -4.3724    1.3138
            22  O1c O    -2.3345    1.0586
            23  O1c O    -3.1241    0.3276
            24  O1c O    -2.3966   -0.4103
            25  O2c O    -4.3759   -0.3172
            26  O1c O    -4.3828    2.0483
            27  O1c O    -5.1241    1.3276
            28  P1b P    -4.3724   -1.7759
            29  O2b O    -3.5931   -1.7862
            30  O1c O    -4.3690   -2.5379
            31  O1c O    -5.1310   -1.7897
            32  C1b C    -2.9483   -1.4138
            33  C1d C    -2.2966   -1.7862
            34  C1c C    -1.6483   -1.4138
            35  C1a C    -2.2966   -2.5379
            36  C1a C    -2.3069   -0.9586
            37  C5a C    -1.0000   -1.7862
            38  O1a O    -1.6483   -0.6621
            39  N1b N    -0.3483   -1.4103
            40  O5a O    -1.0000   -2.5379
            41  C1b C     0.3000   -1.7862
            42  C1b C     0.9483   -1.4103
            43  C5a C     1.6000   -1.7862
            44  N1b N     2.2483   -1.4103
            45  O5a O     1.6000   -2.5379
            46  C1b C     2.8966   -1.7862
            47  C1b C     3.5483   -1.4103
            48  S2a S     4.1966   -1.7862
            49  C5a C     4.8448   -1.4103
            50  C1b C     5.4966   -1.7862
            51  O5a O     4.8448   -0.6621
            52  C1c C     6.1448   -1.4103
            53  C1a C     6.7965   -1.7862
            54  O1a O     6.1448   -0.6621
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1 #Down
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C03564                      Compound
NAME        1-Pyrroline-2-carboxylate;
            1-Pyrroline-2-carboxylic acid;
            delta1-Pyrroline 2-carboxylate
FORMULA     C5H7NO2
MASS        113.0477
REACTION    R01246 R01249 R02894 R03249 R04374
PATHWAY     ko00330  Arginine and proline metabolism
            ko00472  D-Arginine and D-ornithine metabolism
ENZYME      1.4.3.3         1.5.1.1         4.2.1.77
DBLINKS     PubChem: 6356
            ChEBI: 36761
            PDB-CCD: 2PC
            3DMET: B00599
            NIKKAJI: J626.050K
ATOM        8
            1   C2y C    18.4058  -14.4773
            2   C6a C    19.5221  -15.1211
            3   C1x C    18.4058  -13.1956
            4   N2x N    17.2954  -15.1211
            5   O6a O    19.5163  -16.6887
            6   O6a O    20.6325  -14.4773
            7   C1x C    16.1910  -13.1956
            8   C1x C    16.1910  -14.4773
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   8 1
///
ENTRY       C03565                      Compound
NAME        2''-Nucleotidylgentamicin
COMMENT     generic compound in reaction hierarchy
REACTION    R02432
ENZYME      2.7.7.46
DBLINKS     PubChem: 6357
            ChEBI: 16528
///
ENTRY       C03566                      Compound
NAME        2''-Nucleotidyltobramycin
FORMULA     C22H43N5O15PR
DBLINKS     PubChem: 6358
ATOM        44
            1   C1y C    -0.5759    0.6517
            2   C1y C    -1.1483    0.9483
            3   O2a O    -0.1207   -0.0517
            4   O2x O    -0.8897    1.5621
            5   C1y C    -2.1103    0.5310
            6   O2b O    -0.8517   -0.1552
            7   C1y C     0.8862   -0.0517
            8   C1y C    -1.8828    0.9862
            9   C1y C    -2.4621    1.2345
            10  N1a N    -2.9000    0.5310
            11  P1b P    -0.8517   -1.2276
            12  C1y C     1.4724   -0.3034
            13  C1y C     1.2414   -0.7552
            14  C1b C    -2.4517    1.9621
            15  O1a O    -3.2241    1.0345
            16  O2b O    -1.6379   -1.2276
            17  O1c O    -0.0655   -1.2276
            18  O1c O    -0.8517   -2.0138
            19  C1y C     2.3517    0.1034
            20  O1a O     1.1138    0.5241
            21  C1x C     2.2069   -0.3379
            22  N1a N     0.4759   -0.5552
            23  O1a O    -3.2103    1.7586
            24  C1b C    -2.2241   -0.7069
            25  O2a O     3.3276    0.1069
            26  C1y C     2.7759   -0.6379
            27  C1y C    -2.9724   -0.9552
            28  C1y C     3.1138    0.6862
            29  N1a N     3.7379   -0.3759
            30  C1y C    -3.2069   -1.7035
            31  O2x O    -3.6000   -0.4966
            32  C1y C     3.5724    1.3310
            33  O2x O     3.7103    0.8862
            34  C1y C    -3.9966   -1.7035
            35  O1a O    -2.7414   -2.3379
            36  C1y C    -4.2448   -0.9552
            37  C1x C     4.3172    1.0759
            38  N1a N     2.5690    1.3138
            39  C1y C     4.6034    0.6138
            40  O1a O    -4.4586   -2.3414
            41  R   R    -4.9931   -0.7069
            42  C1y C     4.9931    1.3276
            43  N1a N     5.3862    0.6138
            44  O1a O     5.8172    1.0483
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   12  20 1
            20   13  21 1
            21   13  22 1
            22   14  23 1
            23   16  24 1
            24   19  25 1
            25   19  26 1
            26   27  24 1 #Down
            27   25  28 1
            28   26  29 1
            29   27  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1
            33   30  34 1
            34   30  35 1 #Up
            35   31  36 1
            36   32  37 1
            37   32  38 1
            38   33  39 1
            39   34  40 1 #Up
            40   36  41 1 #Down
            41   37  42 1
            42   39  43 1
            43   42  44 1
            44    8   9 1
            45   21  26 1
            46   34  36 1
            47   39  42 1
///
ENTRY       C03567                      Compound
NAME        2'-Hydroxydihydrodaidzein;
            2'-Hydroxy-2,3-dihydrodaidzein
FORMULA     C15H12O5
MASS        272.0685
REMARK
REACTION    R03962 R07728
PATHWAY     ko00943  Isoflavonoid biosynthesis
ENZYME      1.1.1.246       1.3.1.51
DBLINKS     PubChem: 6359
            ChEBI: 16035
            KNApSAcK: C00009535
            3DMET: B00600
            NIKKAJI: J346.405I
ATOM        20
            1   C1y C    42.0059  -27.9720
            2   C8y C    43.2095  -28.6656
            3   C5x C    40.7776  -28.6716
            4   C1x C    42.0002  -26.5472
            5   C8x C    44.4087  -27.9777
            6   C8y C    43.2095  -30.0601
            7   C8y C    39.5495  -27.9660
            8   O5x O    40.7776  -30.0601
            9   O2x O    40.7719  -25.8477
            10  C8x C    45.6123  -28.6599
            11  C8x C    44.4145  -30.7666
            12  C8y C    39.5495  -26.5660
            13  C8x C    38.3271  -28.6773
            14  C8y C    45.6123  -30.0542
            15  C8x C    38.3271  -25.8652
            16  C8x C    37.1221  -27.9660
            17  O1a O    46.8230  -30.7419
            18  C8y C    37.1221  -26.5660
            19  O1a O    35.9242  -25.8652
            20  O1a O    41.9934  -30.7568
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    7  13 1
            13   10  14 2
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 2
            18   18  19 1
            19    9  12 1
            20   11  14 1
            21   16  18 1
            22    6  20 1
///
ENTRY       C03568                      Compound
NAME        2'-Phosphoadenylylsulfate
FORMULA     C10H15N5O13P2S
MASS        506.9862
DBLINKS     PubChem: 6360
            NIKKAJI: J2.742.982C
ATOM        31
            1   C1y C     1.3241   -0.6448
            2   N4y N     1.9897    0.6448
            3   C1y C     1.0931   -1.3655
            4   O2x O     0.7138   -0.2103
            5   C8y C     1.2690    0.8724
            6   C8x C     2.4310    1.2483
            7   C1y C     0.3379   -1.3655
            8   O2b O     1.5345   -1.9724
            9   C1y C     0.1103   -0.6448
            10  C8y C     1.2690    1.6310
            11  N5x N     0.6138    0.4897
            12  N5x N     1.9931    1.8655
            13  O1a O    -0.1034   -1.9690
            14  P1b P     2.2828   -1.9724
            15  C1b C    -0.6034   -0.4103
            16  C8y C     0.6138    2.0069
            17  C8x C    -0.0379    0.8724
            18  O1c O     3.0345   -1.9724
            19  O1c O     2.2828   -1.2207
            20  O1c O     2.2828   -2.7207
            21  O2b O    -1.2793    0.2690
            22  N5x N    -0.0379    1.6310
            23  N1a N     0.6103    2.7586
            24  P1b P    -2.0276    0.2690
            25  O2b O    -2.7793    0.2724
            26  O1c O    -2.0276    1.0207
            27  O1c O    -2.0276   -0.4793
            28  S4a S    -3.5276    0.2724
            29  O1d O    -3.5276    1.0241
            30  O1d O    -3.5276   -0.4759
            31  O1d O    -4.2793    0.2759
BOND        33
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 2
            17   14  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 2
            30   28  31 2
            31    7   9 1
            32   10  12 1
            33   17  22 1
///
ENTRY       C03569                      Compound
NAME        2,2',3-Trihydroxybiphenyl
FORMULA     C12H10O3
MASS        202.063
REACTION    R05411 R05434
PATHWAY     ko00628  Fluorene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.-       1.14.12.-
DBLINKS     CAS: 91368-55-7
            PubChem: 6361
            ChEBI: 28517
            3DMET: B00601
            NIKKAJI: J691.387C
ATOM        15
            1   C8y C    29.4680  -17.2572
            2   C8y C    28.2545  -17.9571
            3   C8y C    29.4614  -15.8706
            4   C8x C    30.6813  -17.9505
            5   C8y C    28.2545  -19.3694
            6   C8x C    27.0349  -17.2572
            7   C8y C    30.6619  -15.1579
            8   O1a O    28.2482  -15.1773
            9   C8x C    31.8560  -17.2958
            10  C8x C    27.0349  -20.0820
            11  O1a O    29.4680  -20.0627
            12  C8x C    25.8216  -17.9571
            13  C8x C    31.8754  -15.8578
            14  O1a O    30.6755  -13.7713
            15  C8x C    25.8216  -19.3694
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    7  14 1
            14   10  15 2
            15    9  13 1
            16   12  15 1
///
ENTRY       C03570                      Compound
NAME        D-Mannosamine;
            2-Amino-2-deoxy-D-mannose
FORMULA     C6H13NO5
MASS        179.0794
REMARK
DBLINKS     CAS: 14307-02-9
            PubChem: 6362
            ChEBI: 27503
            3DMET: B04903
            NIKKAJI: J133.219H
ATOM        12
            1   C1y C    25.0542  -14.4492
            2   C1y C    25.0542  -15.8608
            3   O2x O    26.2733  -13.7551
            4   C1b C    23.8467  -13.7492
            5   C1y C    26.2733  -16.5608
            6   O1a O    23.8467  -16.5608
            7   C1y C    27.4867  -14.4492
            8   O1a O    22.6392  -14.4492
            9   C1y C    27.4867  -15.8608
            10  O1a O    26.2792  -17.9549
            11  O1a O    28.6940  -13.7551
            12  N1a N    28.6940  -16.5608
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Up
            12    7   9 1
///
ENTRY       C03571                      Compound
NAME        2-Amino-2-methylbutanoate
FORMULA     C5H11NO2
MASS        117.079
DBLINKS     PubChem: 6363
            NIKKAJI: J1.205J
ATOM        8
            1   C1d C    18.4445  -15.2825
            2   C6a C    19.6667  -14.5804
            3   C1b C    17.2222  -14.5804
            4   C1a C    19.4751  -16.6043
            5   N1a N    17.6088  -16.6043
            6   O6a O    20.9588  -15.2891
            7   O6a O    19.6667  -13.1632
            8   C1a C    15.9936  -15.2825
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
///
ENTRY       C03572                      Compound
NAME        2-Chloro-cis,cis-muconate
FORMULA     C6H5ClO4
MASS        175.9876
REACTION    R06839 R06840
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
ENZYME      1.13.11.1       5.5.1.7
DBLINKS     PubChem: 6364
            ChEBI: 27895
            3DMET: B00602
            NIKKAJI: J592.693I
ATOM        11
            1   C2b C    18.4406  -14.7458
            2   C2c C    19.6510  -14.0440
            3   C2b C    18.4406  -16.1427
            4   C6a C    20.8677  -14.7458
            5   X   Cl   19.6510  -12.6470
            6   C2b C    17.2302  -16.8445
            7   O6a O    20.8612  -16.1427
            8   O6a O    22.0781  -14.0377
            9   C6a C    16.0135  -16.1427
            10  O6a O    16.0198  -14.7458
            11  O6a O    14.8031  -16.8511
BOND        10
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       C03573                      Compound
NAME        2-Deoxy-alpha-D-glucoside
FORMULA     C6H11O5R
REACTION    R02588
ENZYME      3.2.1.112
DBLINKS     PubChem: 6365
            ChEBI: 37449
ATOM        12
            1   C1y C    17.0995  -13.3486
            2   C1y C    17.0995  -14.7593
            3   O2x O    18.3168  -12.6530
            4   C1b C    15.9014  -12.6530
            5   C1y C    18.3168  -15.4549
            6   O1a O    15.9714  -15.5249
            7   C1y C    19.5341  -13.3486
            8   O1a O    14.8257  -13.5546
            9   C1x C    19.5341  -14.7527
            10  O1a O    18.3168  -16.8526
            11  O2a O    20.6814  -12.6530
            12  R   R    21.8924  -13.3550
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11   11  12 1
            12    7   9 1
///
ENTRY       C03574                      Compound
NAME        2-Formylaminobenzaldehyde
FORMULA     C8H7NO2
MASS        149.0477
REACTION    R02338
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.13.11.17
DBLINKS     PubChem: 6366
            ChEBI: 18033
            3DMET: B00603
            NIKKAJI: J892.750B
ATOM        11
            1   C8y C    18.4655  -15.1226
            2   C8y C    18.4655  -13.7120
            3   C8x C    17.2407  -15.8345
            4   N1b N    19.6710  -15.8151
            5   C8x C    17.2407  -13.0129
            6   C4a C    19.6710  -13.0129
            7   C8x C    16.0288  -15.1226
            8   C4a C    19.6775  -17.2130
            9   C8x C    16.0288  -13.7120
            10  O4a O    20.8766  -13.7055
            11  O4a O    20.8829  -17.9057
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 2
            10    8  11 2
            11    7   9 1
///
ENTRY       C03575                      Compound
NAME        2-Iodophenol methyl ether
FORMULA     C7H7IO
MASS        233.9542
REACTION    R03746
ENZYME      2.1.1.26
DBLINKS     PubChem: 6367
            ChEBI: 16355
            3DMET: B00604
            NIKKAJI: J96.172H
ATOM        9
            1   C8y C    17.7967  -14.4293
            2   C8y C    19.0130  -15.1272
            3   C8x C    16.5866  -15.1272
            4   O2a O    17.7902  -13.0402
            5   C8x C    19.0130  -16.5357
            6   X   I    20.2167  -14.4293
            7   C8x C    16.5866  -16.5357
            8   C1a C    19.1339  -12.2723
            9   C8x C    17.7967  -17.2464
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7   9 2
///
ENTRY       C03576                      Compound
NAME        2-Mercaptoethanesulfonate;
            CoM;
            Coenzyme M;
            HS-CoM
FORMULA     C2H6O3S2
MASS        141.9758
REACTION    R04347 R04540 R05713 R05761 R05762 R09092 R09098 R09124
            R09153
PATHWAY     ko00680  Methane metabolism
ENZYME      1.8.1.5         1.8.98.1        2.1.1.86        2.1.1.90
            2.1.1.-         4.4.1.23
DBLINKS     CAS: 3375-50-6
            PubChem: 6368
            ChEBI: 17905
            KNApSAcK: C00000761
            PDB-CCD: COM
            3DMET: B00605
            NIKKAJI: J135.783B
ATOM        7
            1   C1b C    18.2788  -15.2314
            2   S4a S    18.2497  -13.6617
            3   C1b C    19.7499  -15.6485
            4   O1d O    16.9930  -13.6733
            5   O1d O    18.2382  -12.3932
            6   O1d O    19.5126  -13.6558
            7   S1a S    19.7322  -17.1603
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     2   6 2
            6     3   7 1
///
ENTRY       C03577                      Compound
NAME        20-Hydroxyleukotriene E4;
            20-OH-LTE4;
            20-OH-Leukotriene E4
FORMULA     C23H37NO6S
MASS        455.2342
REMARK
REACTION    R04256
PATHWAY     ko00590  Arachidonic acid metabolism
ENZYME      1.14.13.34
DBLINKS     CAS: 111844-33-8
            PubChem: 6369
            ChEBI: 28700
            LIPIDMAPS: LMFA03020025
            LipidBank: XPR3120
            3DMET: B01671
            NIKKAJI: J541.638H
ATOM        31
            1   C1c C    18.4303  -13.1731
            2   C1c C    19.5703  -12.5182
            3   S2a S    20.9291  -14.1406
            4   C2b C    17.2903  -12.5122
            5   C1b C    20.7103  -13.1852
            6   O1a O    19.5763  -11.2026
            7   C1b C    22.4809  -14.7618
            8   C2b C    16.1444  -13.1671
            9   C1b C    21.8563  -12.5303
            10  C1c C    22.4809  -16.3382
            11  C2b C    15.0044  -12.5001
            12  C1b C    22.9963  -13.1913
            13  C6a C    23.6268  -16.9992
            14  N1a N    21.2009  -17.0632
            15  C2b C    13.8584  -13.1549
            16  C6a C    24.1422  -12.5365
            17  O6a O    23.6907  -18.3851
            18  O6a O    24.7668  -16.3322
            19  C2b C    12.7184  -12.4940
            20  O6a O    25.2761  -13.2035
            21  O6a O    24.1422  -11.2207
            22  C2b C    11.5603  -13.0155
            23  C1b C    11.5544  -14.6405
            24  C2b C    12.5609  -15.4894
            25  C2b C    13.9251  -15.4833
            26  C1b C    15.0469  -14.8527
            27  C1b C    16.1686  -15.5439
            28  C1b C    17.3329  -14.9134
            29  C1b C    18.4546  -15.6046
            30  C1b C    19.7400  -14.9074
            31  O1a O    20.8983  -15.6531
BOND        30
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   19  22 2
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
///
ENTRY       C03578                      Compound
NAME        23,24-Dihydrocucurbitacin
FORMULA     C31H45O8R
REMARK
REACTION    R03763 R03764
ENZYME      1.3.1.5
DBLINKS     PubChem: 6370
ATOM        40
            1   C1z C     0.0241   -0.4690
            2   C1z C     0.0276    0.3000
            3   C1y C    -0.6414   -0.8586
            4   C1x C     1.3552   -0.4759
            5   C1a C     0.0241   -1.2172
            6   C1y C     0.6897    0.6828
            7   C1x C    -0.6448    0.6793
            8   C1a C     0.0241    1.2138
            9   C1z C    -1.3035   -0.4759
            10  C1x C    -0.6345   -1.6241
            11  C1y C     1.3586    0.2931
            12  C1d C     0.6897    1.4345
            13  C5x C    -1.3103    0.2897
            14  C1y C    -1.9621   -0.8621
            15  R   R    -1.8724    0.1276
            16  C2x C    -1.2966   -2.0000
            17  O1a O     2.0586    0.6966
            18  C5a C     1.3345    1.8138
            19  C1a C    -0.0966    1.8690
            20  O1a O     0.6793    2.2931
            21  O5x O    -1.9621    0.6621
            22  C2y C    -1.9621   -1.6207
            23  C1x C    -2.6172   -0.4862
            24  C1b C     1.9862    1.4345
            25  O5a O     1.3345    2.5621
            26  C1z C    -2.6172   -2.0035
            27  C1y C    -3.2690   -0.8621
            28  C1b C     2.6379    1.8069
            29  C5x C    -3.2690   -1.6207
            30  C1a C    -3.1552   -2.5345
            31  C1a C    -2.0759   -2.5724
            32  O1a O    -3.9172   -0.4862
            33  C1d C     3.2828    1.4276
            34  O5x O    -3.9207   -1.9931
            35  O7a O     3.2897    0.6379
            36  C1a C     3.9345    1.8000
            37  C1a C     3.9276    1.0552
            38  C7a C     3.2897   -0.0517
            39  C1a C     3.9448   -0.4172
            40  O6a O     2.6448   -0.4379
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1
            33   29  34 2
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37   35  38 1
            38   38  39 1
            39   38  40 2
            40    6  11 1
            41    9  13 1
            42   16  22 2
            43   27  29 1
///
ENTRY       C03579                      Compound
NAME        Gibberellin A8;
            2beta-Hydroxygibberellin 1
FORMULA     C19H24O7
MASS        364.1522
REMARK
REACTION    R03008 R06345
PATHWAY     ko00904  Diterpenoid biosynthesis
ENZYME      1.14.11.13
DBLINKS     CAS: 7044-72-6
            PubChem: 6371
            ChEBI: 28861
            LIPIDMAPS: LMPR0104170005
            KNApSAcK: C00000008
            3DMET: B01672
            NIKKAJI: J4.745G
ATOM        26
            1   C1z C    27.6814  -15.5060
            2   C1y C    29.8889  -15.5060
            3   C1y C    27.6814  -16.7818
            4   O7x O    27.6814  -14.2421
            5   C1x C    26.5737  -14.8775
            6   C1z C    29.8889  -16.7818
            7   C1x C    30.9956  -14.8601
            8   C1y C    28.7883  -17.4232
            9   C1z C    26.5737  -17.4291
            10  C7x C    25.9334  -16.1124
            11  C1y C    25.4787  -15.5060
            12  C1x C    31.0013  -17.4232
            13  C1x C    29.8831  -18.4306
            14  C1x C    32.1080  -15.4944
            15  C6a C    28.7883  -19.1246
            16  C1y C    25.4787  -16.7818
            17  C1a C    26.5678  -18.6873
            18  O6a O    27.1275  -16.0657
            19  C1z C    32.1139  -16.7877
            20  C2y C    32.1080  -18.4306
            21  O6a O    27.6931  -19.7471
            22  O6a O    29.8772  -19.7471
            23  O1a O    24.3838  -17.4115
            24  O1a O    33.3792  -16.7818
            25  C2a C    33.0060  -19.3215
            26  O1a O    24.3840  -14.8767
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1 #Up
            15    9  16 1
            16    9  17 1 #Up
            17   10  18 2
            18   12  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 2
            22   16  23 1 #Up
            23   19  24 1 #Down
            24   20  25 2
            25    6   8 1
            26    9  10 1 #Down
            27   11  16 1
            28   14  19 1
            29   19  20 1 #Up
            30   11  26 1 #Up
///
ENTRY       C03580                      Compound
NAME        3''-Adenylylspectinomycin
FORMULA     C24H36N7O13P
MASS        661.2109
DBLINKS     PubChem: 6372
            NIKKAJI: J2.743.003A
ATOM        45
            1   C1y C    21.8519  -24.7875
            2   C1y C    21.8519  -26.1243
            3   C1y C    23.0125  -24.1252
            4   O2x O    20.6974  -24.1070
            5   C1y C    23.0125  -26.7988
            6   O2x O    20.6852  -26.7927
            7   C1y C    24.1549  -24.7875
            8   O2b O    23.0187  -22.2354
            9   C1y C    19.5247  -24.7814
            10  C1y C    24.1549  -26.1243
            11  N1b N    23.0187  -28.1234
            12  C1z C    19.5187  -26.1305
            13  N1b N    25.9778  -24.0159
            14  P1b P    24.4951  -22.2354
            15  O2x O    18.3642  -24.0827
            16  O1a O    25.3033  -26.7805
            17  C1a C    24.2309  -29.2697
            18  C5x C    18.3337  -26.7988
            19  O1a O    19.5247  -27.4489
            20  C1a C    27.1930  -24.6538
            21  O2b O    25.8076  -22.2354
            22  O1c O    24.4951  -20.7590
            23  O1c O    24.4951  -23.5540
            24  C1y C    17.1793  -24.7571
            25  C1x C    17.1336  -26.1365
            26  O5x O    18.3277  -28.1234
            27  C1b C    27.6062  -23.1895
            28  C1a C    16.0429  -24.0827
            29  C1y C    28.8580  -23.6027
            30  O2x O    29.9213  -22.8370
            31  C1y C    29.2589  -24.8665
            32  C1y C    30.9969  -23.6027
            33  C1y C    30.5897  -24.8665
            34  O1a O    28.4813  -25.9359
            35  N4y N    32.1696  -21.3301
            36  O1a O    31.3675  -25.9359
            37  C8y C    30.8996  -20.9290
            38  C8x C    32.9474  -20.2668
            39  C8y C    30.8996  -19.5922
            40  N5x N    29.7451  -21.6035
            41  N5x N    32.1756  -19.1790
            42  C8y C    29.7451  -18.9300
            43  C8x C    28.5967  -20.9290
            44  N5x N    28.5967  -19.5922
            45  N1a N    29.7391  -17.6053
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1
            15   10  16 1 #Down
            16   11  17 1
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 2
            23   15  24 1
            24   18  25 1
            25   18  26 2
            26   21  27 1
            27   24  28 1 #Up
            28   29  27 1 #Up
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Down
            34   32  35 1 #Up
            35   33  36 1 #Down
            36   35  37 1
            37   35  38 1
            38   37  39 2
            39   37  40 1
            40   38  41 2
            41   39  42 1
            42   40  43 2
            43   42  44 2
            44   42  45 1
            45    7  10 1
            46    9  12 1
            47   24  25 1
            48   32  33 1
            49   39  41 1
            50   43  44 1
///
ENTRY       C03581                      Compound
NAME        3'-Phosphomononucleotides
FORMULA     C5H10O7PR
DBLINKS     PubChem: 6373
ATOM        14
            1   C1y C     0.2345   -0.2103
            2   C1y C    -0.0103    0.5586
            3   C1y C     1.0483   -0.2103
            4   O2b O    -0.2448   -0.8621
            5   O2x O     0.6379    1.0310
            6   C1b C    -0.7793    0.8138
            7   C1y C     1.2966    0.5586
            8   O1a O     1.5207   -0.8655
            9   P1b P    -1.0552   -0.8621
            10  O1a O    -0.9414    1.6035
            11  R   R     2.2655    1.0172
            12  O1c O    -1.8621   -0.8621
            13  O1c O    -1.0552   -0.0517
            14  O1c O    -1.0586   -1.6690
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14    5   7 1
///
ENTRY       C03582                      Compound
NAME        3,4',5-Trihydroxystilbene;
            Resveratrol
FORMULA     C14H12O3
MASS        228.0786
REMARK
REACTION    R01614 R04257
PATHWAY     ko00945  Stilbenoid, diarylheptanoid and gingerol biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.-.-        2.3.1.95
DBLINKS     CAS: 501-36-0
            PubChem: 6374
            ChEBI: 27881
            KNApSAcK: C00002903
            PDB-CCD: STL
            3DMET: B00606
            NIKKAJI: J11.775G
ATOM        17
            1   C8y C    19.4600  -21.8400
            2   C8x C    19.4600  -23.2400
            3   C8x C    20.6724  -23.9400
            4   C8y C    21.8849  -23.2400
            5   C8x C    21.8849  -21.8400
            6   C8x C    20.6724  -21.1400
            7   O1a O    23.1160  -23.9510
            8   C2b C    18.2476  -21.1400
            9   C2b C    17.0521  -21.8304
            10  C8y C    15.8647  -21.1449
            11  C8x C    15.8646  -19.7402
            12  C8y C    14.6521  -19.0403
            13  C8x C    13.4397  -19.7404
            14  C8y C    13.4399  -21.1451
            15  C8x C    14.6524  -21.8450
            16  O1a O    14.6520  -17.6402
            17  O1a O    12.2298  -21.8439
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   10  15 1
            17   12  16 1
            18   14  17 1
///
ENTRY       C03584                      Compound
NAME        3-(Uracil-1-yl)-L-alanine;
            Willardiine
FORMULA     C7H9N3O4
MASS        199.0593
REACTION    R03131
ENZYME      2.5.1.53
DBLINKS     CAS: 21416-43-3
            PubChem: 6375
            ChEBI: 15851
            KNApSAcK: C00001399
            PDB-CCD: HWD
            NIKKAJI: J15.977H
ATOM        14
            1   N4y N    17.8011  -15.1204
            2   C8y C    16.5899  -14.4091
            3   C1b C    17.7948  -16.5112
            4   C8x C    19.0189  -14.4091
            5   N4x N    16.5899  -12.9990
            6   O5x O    15.3786  -15.1013
            7   C1c C    18.9676  -17.3060
            8   C8x C    19.0189  -12.9990
            9   C8y C    17.8011  -12.3005
            10  C6a C    20.3006  -16.8445
            11  N1a N    18.9484  -18.7475
            12  O5x O    17.7948  -10.9097
            13  O6a O    21.4351  -17.6584
            14  O6a O    20.3006  -15.4537
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 1 #Up
            11    9  12 2
            12   10  13 1
            13   10  14 2
            14    8   9 1
///
ENTRY       C03585                      Compound
NAME        3-Chloro-cis,cis-muconate
FORMULA     C6H5ClO4
MASS        175.9876
REACTION    R04258 R04259 R05390 R05391
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
ENZYME      1.13.11.1       5.5.1.1         5.5.1.7
DBLINKS     CAS: 22752-96-1
            PubChem: 6376
            ChEBI: 1472
            3DMET: B00607
            NIKKAJI: J2.369.060H
ATOM        11
            1   C2c C    28.8094  -16.2271
            2   C2b C    28.8094  -17.6303
            3   C2b C    30.0196  -15.5254
            4   X   Cl   27.5992  -15.5254
            5   C2b C    27.5992  -18.3255
            6   C6a C    31.2361  -16.2271
            7   C6a C    26.3827  -17.6303
            8   O6a O    31.2297  -17.6240
            9   O6a O    32.4463  -15.5254
            10  O6a O    26.3892  -16.2271
            11  O6a O    25.1725  -18.3320
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    7  11 2
///
ENTRY       C03586                      Compound
NAME        2-Oxo-2,3-dihydrofuran-5-acetate;
            3-Oxoadipate enol-lactone;
            4,5-Dihydro-5-oxofuran-2-acetate;
            5-Oxo-4,5-dihydrofuran-2-acetate
FORMULA     C6H6O4
MASS        142.0266
REACTION    R02991 R03470 R04260 R06990
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko01100  Metabolic pathways
ENZYME      3.1.1.24        4.1.1.44        5.3.3.4
DBLINKS     PubChem: 6377
            ChEBI: 18267
            KNApSAcK: C00007489
            3DMET: B00608
            NIKKAJI: J937.928B
ATOM        10
            1   C2y C    16.5542  -13.8456
            2   O7x O    17.7977  -14.9046
            3   C2x C    16.5542  -15.8179
            4   C1b C    17.9093  -13.3009
            5   C7x C    19.1897  -15.8879
            6   C1x C    17.9093  -16.4836
            7   C6a C    19.1197  -13.9352
            8   O6a O    20.4538  -15.8823
            9   O6a O    20.0686  -13.4125
            10  O6a O    19.1033  -15.0641
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 2
            10    5   6 1
///
ENTRY       C03587                      Compound
NAME        3beta-Hydroxysterol ester
FORMULA     C18H27O2R
REACTION    R04055
ENZYME      2.3.1.77
DBLINKS     PubChem: 6378
ATOM        21
            1   C1y C    27.2878  -21.0220
            2   C1y C    28.5095  -21.7182
            3   C1y C    26.0850  -21.7309
            4   C1x C    27.2751  -19.6104
            5   C1y C    29.7249  -21.0093
            6   C1x C    28.5157  -23.1234
            7   C1y C    26.0850  -23.1172
            8   C1x C    24.8761  -21.0409
            9   C1x C    28.4968  -18.9015
            10  C1y C    29.7311  -19.5978
            11  C1x C    31.0668  -21.4398
            12  C1x C    27.3004  -23.8197
            13  C1x C    24.8761  -23.8261
            14  C1x C    23.6860  -21.7309
            15  C1x C    31.0794  -19.1673
            16  C1x C    31.8897  -20.3194
            17  C1y C    23.6860  -23.1172
            18  O7a O    22.4897  -23.8008
            19  C7a C    21.2773  -23.1008
            20  R   R    20.0649  -23.8008
            21  O6a O    21.2773  -21.7008
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1 #Up
            18    7  12 1
            19    9  10 1
            20   14  17 1
            21   15  16 1
            22   18  19 1
            23   19  20 1
            24   19  21 2
///
ENTRY       C03588                      Compound
NAME        4,5alpha-Dihydrocortisone
FORMULA     C21H30O5
MASS        362.2093
REMARK
REACTION    R02892
ENZYME      1.3.1.4
DBLINKS     PubChem: 6379
            ChEBI: 16372
            LIPIDMAPS: LMST02030096
            3DMET: B01673
            NIKKAJI: J236.344E
ATOM        26
            1   C1y C    19.7397  -17.5556
            2   C1y C    18.5428  -18.2565
            3   C1z C    19.7460  -16.1790
            4   C1x C    22.1335  -17.5680
            5   C1y C    17.3523  -17.5743
            6   C1x C    18.5552  -19.6332
            7   C1z C    20.9428  -15.4844
            8   C1x C    18.5367  -15.4907
            9   C1a C    19.5909  -14.7589
            10  C1x C    22.1397  -16.1852
            11  C1z C    16.1677  -18.2628
            12  C5x C    17.3399  -16.1914
            13  C1x C    17.3584  -20.3153
            14  C5a C    20.9491  -14.1386
            15  O1a O    22.2886  -15.4844
            16  C1y C    16.1677  -19.6271
            17  C1x C    14.9895  -17.5929
            18  C1a C    15.8639  -16.8611
            19  O5x O    16.1677  -15.5216
            20  C1b C    22.1211  -13.4689
            21  O5a O    19.7832  -13.4565
            22  C1x C    14.9895  -20.3153
            23  C1x C    13.8173  -18.2628
            24  O1a O    23.2870  -14.1449
            25  C5x C    13.8173  -19.6271
            26  O5x O    12.6453  -20.2968
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 2
            19   14  20 1
            20   14  21 2
            21   16  22 1
            22   17  23 1
            23   20  24 1
            24   22  25 1
            25   25  26 2
            26    7  10 1
            27    8  12 1
            28   13  16 1
            29   23  25 1
///
ENTRY       C03589                      Compound
NAME        4-Hydroxy-2-oxopentanoate;
            4-Hydroxy-2-oxovalerate
FORMULA     C5H8O4
MASS        132.0423
REACTION    R00750 R02601 R04223
PATHWAY     ko00360  Phenylalanine metabolism
            ko00362  Benzoate degradation via hydroxylation
            ko00621  Biphenyl degradation
            ko00622  Toluene and xylene degradation
            ko00627  1,4-Dichlorobenzene degradation
            ko00628  Fluorene degradation
            ko00629  Carbazole degradation
            ko00642  Ethylbenzene degradation
            ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      4.1.1.-         4.1.3.39        4.2.1.80
DBLINKS     PubChem: 6380
            ChEBI: 17655
            3DMET: B04904
            NIKKAJI: J609.509G
ATOM        9
            1   C5a C    30.0624  -17.6243
            2   C1b C    28.8566  -18.3267
            3   C6a C    30.0624  -16.2256
            4   O5a O    31.2739  -18.3267
            5   C1c C    27.6393  -17.6243
            6   O6a O    28.8508  -15.5232
            7   O6a O    31.2739  -15.5232
            8   C1a C    27.6393  -16.2256
            9   O1a O    26.4277  -18.3267
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 1
///
ENTRY       C03590                      Compound
NAME        4-Hydroxyphenylglyoxylate;
            4-Hydroxybenzoylformate;
            4-Hydroxyphenylglyoxylic acid
FORMULA     C8H6O4
MASS        166.0266
REACTION    R02672 R04160 R04234 R06626 R06633
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko01055  Biosynthesis of vancomycin group antibiotics
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.99.-        2.6.1.72        4.1.1.7
DBLINKS     PubChem: 6381
            ChEBI: 28719
            3DMET: B00609
            NIKKAJI: J410.258D
ATOM        12
            1   C5a C    19.6119  -14.0643
            2   C8y C    18.4163  -14.7574
            3   C6a C    20.8076  -14.7639
            4   O5a O    19.6246  -12.6780
            5   C8x C    18.4163  -16.1567
            6   C8x C    17.2016  -14.0643
            7   O6a O    20.7566  -16.2583
            8   O6a O    22.0159  -14.0771
            9   C8x C    17.2016  -16.8625
            10  C8x C    15.9997  -14.7574
            11  C8y C    15.9997  -16.1567
            12  O1a O    14.8041  -16.8435
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     6  10 2
            10    9  11 2
            11   11  12 1
            12   10  11 1
///
ENTRY       C03591                      Compound
NAME        5-Chloro-3-methylcatechol
FORMULA     C7H7ClO2
MASS        158.0135
DBLINKS     PubChem: 6382
            ChEBI: 28288
            NIKKAJI: J1.601.545H
ATOM        10
            1   C8y C    19.6629  -14.7668
            2   C8y C    19.6629  -16.1750
            3   C8y C    18.4403  -14.0690
            4   O1a O    20.8663  -14.0625
            5   C8x C    18.4403  -16.8854
            6   C1a C    20.8728  -16.8663
            7   C8x C    17.2369  -14.7668
            8   O1a O    18.4403  -12.6736
            9   C8y C    17.2369  -16.1750
            10  X   Cl   16.0271  -16.8598
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     9  10 1
            10    7   9 1
///
ENTRY       C03592                      Compound
NAME        5-Methyl-2'-deoxycytidine
FORMULA     C10H15N3O4
MASS        241.1063
DBLINKS     CAS: 838-07-3
            PubChem: 6383
            ChEBI: 47876
            PDB-CCD: MCY
            NIKKAJI: J55.448K
ATOM        17
            1   C1y C    -0.3483   -0.1483
            2   N4y N     0.4379    0.1069
            3   O2x O    -1.0172    0.3379
            4   C1x C    -0.6034   -0.9310
            5   C8y C     0.6069    0.9138
            6   C8x C     1.0483   -0.4448
            7   C1y C    -1.6862   -0.1483
            8   C1y C    -1.4276   -0.9310
            9   N5x N     1.3931    1.1690
            10  O5x O    -0.0069    1.4655
            11  C8y C     1.8310   -0.1897
            12  C1b C    -2.4690    0.1069
            13  O1a O    -1.9138   -1.6000
            14  C8y C     2.0035    0.6172
            15  C1a C     2.4448   -0.7448
            16  O1a O    -3.0828   -0.4483
            17  N1a N     2.7897    0.8690
BOND        18
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 2
            14   11  15 1
            15   12  16 1
            16   14  17 1
            17    7   8 1
            18   11  14 1
///
ENTRY       C03594                      Compound
NAME        7alpha-Hydroxycholesterol;
            Cholest-5-ene-3beta,7alpha-diol
FORMULA     C27H46O2
MASS        402.3498
REMARK
REACTION    R01463 R04263 R04264
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.181       1.14.13.17
DBLINKS     PubChem: 6385
            ChEBI: 17500
            LipidBank: SST9032
            3DMET: B01674
ATOM        29
            1   C1y C    19.2335  -15.7985
            2   C1y C    18.0252  -16.5059
            3   C1z C    19.2399  -14.4023
            4   C1x C    21.6503  -15.8109
            5   C1y C    16.8231  -15.8109
            6   C1y C    18.0765  -17.8771
            7   C1y C    20.4482  -13.7073
            8   C1x C    18.0190  -13.7136
            9   C1a C    18.9495  -13.0249
            10  C1x C    21.6503  -14.4148
            11  C1z C    15.6273  -16.5122
            12  C1x C    16.8105  -14.4210
            13  C2x C    16.8994  -18.5783
            14  O1a O    19.2534  -18.5594
            15  C1c C    20.4543  -12.3424
            16  C2y C    15.6273  -17.8896
            17  C1x C    14.4315  -15.8297
            18  C1a C    15.4332  -15.2538
            19  C1b C    21.6314  -11.6663
            20  C1a C    19.2074  -11.5199
            21  C1x C    14.4315  -18.5844
            22  C1x C    13.2544  -16.5122
            23  C1b C    22.8085  -12.3550
            24  C1y C    13.2544  -17.8896
            25  C1b C    22.8085  -13.7136
            26  O1a O    12.0712  -18.5657
            27  C1c C    24.1733  -13.7136
            28  C1a C    24.8495  -12.5365
            29  C1a C    24.8495  -14.8907
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29    7  10 1
            30    8  12 1
            31   13  16 2
            32   22  24 1
///
ENTRY       C03595                      Compound
NAME        8,11,14-Eicosatrienoyl-CoA;
            8,11,14-Icosatrienoyl-CoA;
            (8Z,11Z,14Z)-Icosatrienoyl-CoA
FORMULA     C41H68N7O17P3S
MASS        1055.3605
REMARK
REACTION    R08182
PATHWAY     ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      3.1.2.2
DBLINKS     PubChem: 6386
            ChEBI: 27979
            LIPIDMAPS: LMFA07050011
            3DMET: B04905
            NIKKAJI: J2.743.021J
ATOM        69
            1   N4y N    -1.1862    2.5759
            2   C1y C    -1.7690    2.4207
            3   C8y C    -0.7172    2.2034
            4   C8x C    -0.9690    3.1379
            5   O2x O    -2.2586    2.7759
            6   C1y C    -1.9517    1.8586
            7   C8y C    -0.2069    2.5276
            8   N5x N    -0.6793    1.6000
            9   N5x N    -0.3690    3.1103
            10  C1y C    -2.7448    2.4276
            11  C1y C    -2.5586    1.8586
            12  O1a O    -1.5931    1.3759
            13  C8y C     0.3310    2.2621
            14  C8x C    -0.1379    1.3241
            15  C1b C    -3.3103    2.6034
            16  O2b O    -2.8586    1.4310
            17  N5x N     0.3655    1.6586
            18  N1a N     0.8552    2.5621
            19  O2b O    -4.1207    2.2172
            20  P1b P    -3.4966    1.4345
            21  P1b P    -5.1207    1.7897
            22  O1c O    -4.0793    1.4172
            23  O1c O    -3.5000    0.8310
            24  O1c O    -3.5448    2.0862
            25  O2c O    -5.1207    0.5793
            26  O1c O    -5.1310    2.3759
            27  O1c O    -5.7241    1.7966
            28  P1b P    -5.1207   -0.6552
            29  O2b O    -4.4724   -0.6552
            30  O1c O    -5.1276   -1.3069
            31  O1c O    -5.7172   -0.6552
            32  C1b C    -3.9138   -0.3276
            33  C1d C    -3.3517   -0.6552
            34  C1c C    -2.7862   -0.3241
            35  C1a C    -3.3517   -1.3035
            36  C1a C    -3.3552   -0.0034
            37  C5a C    -2.2621   -0.6276
            38  O1a O    -2.7897    0.3241
            39  N1b N    -1.7035   -0.2966
            40  O5a O    -2.2655   -1.2759
            41  C1b C    -1.1414   -0.6241
            42  C1b C    -0.5793   -0.2966
            43  C5a C    -0.0207   -0.6207
            44  N1b N     0.5448   -0.2931
            45  O5a O    -0.0241   -1.2690
            46  C1b C     1.1103   -0.6172
            47  C1b C     1.6690   -0.2897
            48  S2a S     2.2310   -0.6138
            49  C5a C     2.7621   -0.3138
            50  C1b C     3.2966   -0.6207
            51  O5a O     2.7621    0.3069
            52  C1b C     3.8310   -0.3138
            53  C1b C     4.3655   -0.6241
            54  C1b C     4.9000   -0.3172
            55  C1b C     5.4345   -0.6276
            56  C1b C     5.9931   -0.3034
            57  C2b C     6.5517   -0.6241
            58  C2b C     6.5517   -1.2690
            59  C1b C     5.9931   -1.5931
            60  C2b C     5.9931   -2.2345
            61  C2b C     5.4379   -2.5586
            62  C1b C     4.8793   -2.2345
            63  C2b C     4.3207   -2.5586
            64  C2b C     4.3207   -3.2034
            65  C1b C     4.8793   -3.5241
            66  C1b C     4.8793   -4.1690
            67  C1b C     5.4379   -4.4897
            68  C1b C     5.4379   -5.1345
            69  C1a C     5.9966   -5.4552
BOND        71
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 2
            58   58  59 1
            59   59  60 1
            60   60  61 2
            61   61  62 1
            62   62  63 1
            63   63  64 2
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69    7   9 1
            70   10  11 1
            71   14  17 1
///
ENTRY       C03597                      Compound
NAME        Actinomycinic monolactone
REACTION    R03711
ENZYME      3.1.1.39
DBLINKS     PubChem: 6388
///
ENTRY       C03598                      Compound
NAME        CDP-3,6-dideoxy-D-glucose;
            CDPparatose
FORMULA     C15H25N3O14P2
MASS        533.0812
REACTION    R04265 R04266
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.-.-.-         5.1.3.10
DBLINKS     PubChem: 6389
            ChEBI: 17338
            3DMET: B04906
            NIKKAJI: J1.150.933I
ATOM        34
            1   C1y C    33.5443  -22.9465
            2   N4y N    34.4179  -20.6589
            3   O2x O    32.4192  -22.1296
            4   C1y C    33.1356  -24.2287
            5   C8y C    33.2173  -19.9612
            6   C8x C    35.6119  -19.9864
            7   C1y C    31.3130  -22.9277
            8   C1y C    31.7466  -24.2287
            9   O1a O    33.9401  -25.3285
            10  N5x N    33.2237  -18.5911
            11  O5x O    32.0359  -20.6400
            12  C8x C    35.6119  -18.5973
            13  C1b C    30.0120  -22.5255
            14  O1a O    30.9485  -25.3411
            15  C8y C    34.4179  -17.8998
            16  O2b O    29.0001  -23.4494
            17  N1a N    34.4179  -16.5359
            18  P1b P    27.6300  -23.4494
            19  O2c O    26.2661  -23.4494
            20  O1c O    27.6300  -24.8194
            21  O1c O    27.6300  -22.0855
            22  P1b P    24.8899  -23.4494
            23  O2b O    23.5260  -23.4430
            24  O1c O    24.8835  -24.8194
            25  O1c O    24.8899  -22.0855
            26  C1y C    22.3382  -24.1281
            27  C1y C    22.3382  -25.4982
            28  O2x O    21.1502  -23.4430
            29  C1x C    21.1502  -26.1833
            30  O1a O    23.5260  -26.1833
            31  C1y C    19.9624  -24.1281
            32  C1y C    19.9624  -25.4982
            33  C1a C    18.7934  -23.4430
            34  O1a O    18.7934  -26.1833
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   31  33 1 #Up
            33   32  34 1 #Down
            34    7   8 1
            35   12  15 1
            36   31  32 1
///
ENTRY       C03599                      Compound
NAME        CDP-3,6-dideoxy-D-mannose;
            CDPtyvelose
FORMULA     C15H25N3O14P2
MASS        533.0812
REACTION    R04266
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      5.1.3.10
DBLINKS     PubChem: 6390
            ChEBI: 17259
            3DMET: B04907
            NIKKAJI: J1.150.932K
ATOM        34
            1   C1y C    33.5443  -22.9465
            2   N4y N    34.4179  -20.6589
            3   O2x O    32.4192  -22.1296
            4   C1y C    33.1356  -24.2287
            5   C8y C    33.2173  -19.9612
            6   C8x C    35.6119  -19.9864
            7   C1y C    31.3130  -22.9277
            8   C1y C    31.7466  -24.2287
            9   O1a O    33.9401  -25.3285
            10  N5x N    33.2237  -18.5911
            11  O5x O    32.0359  -20.6400
            12  C8x C    35.6119  -18.5973
            13  C1b C    30.0120  -22.5255
            14  O1a O    30.9485  -25.3411
            15  C8y C    34.4179  -17.8998
            16  O2b O    29.0001  -23.4494
            17  N1a N    34.4179  -16.5359
            18  P1b P    27.6300  -23.4494
            19  O2c O    26.2661  -23.4494
            20  O1c O    27.6300  -24.8194
            21  O1c O    27.6300  -22.0855
            22  P1b P    24.8899  -23.4494
            23  O2b O    23.5260  -23.4430
            24  O1c O    24.8835  -24.8194
            25  O1c O    24.8899  -22.0855
            26  C1y C    22.3382  -24.1281
            27  C1y C    22.3382  -25.4982
            28  O2x O    21.1502  -23.4430
            29  C1x C    21.1502  -26.1833
            30  O1a O    23.5260  -26.1833
            31  C1y C    19.9624  -24.1281
            32  C1y C    19.9624  -25.4982
            33  C1a C    18.7934  -23.4430
            34  O1a O    18.7934  -26.1833
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   31  33 1 #Up
            33   32  34 1 #Down
            34    7   8 1
            35   12  15 1
            36   31  32 1
///
ENTRY       C03600                      Compound
NAME        Carboxymethyloxysuccinate;
            (Carboxymethoxy) succinic acid
FORMULA     C6H8O7
MASS        192.027
REACTION    R01336
ENZYME      4.2.99.12
DBLINKS     CAS: 38945-27-6
            PubChem: 6391
            ChEBI: 17040
            3DMET: B00610
            NIKKAJI: J248.091C
ATOM        13
            1   O6a O    -0.0833   -2.9250
            2   C6a C     0.6333   -2.5125
            3   C1b C     1.3500   -2.9250
            4   C1c C     2.0625   -2.5125
            5   C6a C     2.7792   -2.9250
            6   O6a O     3.4958   -2.5125
            7   O6a O     0.6333   -1.6833
            8   O2a O     2.0625   -1.6833
            9   O6a O     2.7792   -3.7542
            10  C1b C     2.7811   -1.2667
            11  C6a C     2.7811   -0.4375
            12  O6a O     3.4998   -0.0250
            13  O6a O     2.0625   -0.0250
BOND        12
            1     2   7 2
            2     3   4 1
            3     4   8 1
            4     5   9 2
            5     4   5 1
            6     8  10 1
            7     2   3 1
            8    10  11 1
            9     5   6 1
            10   11  12 1
            11    1   2 1
            12   11  13 2
///
ENTRY       C03601                      Compound
NAME        Chloramphenicol 3-acetate
FORMULA     C13H14Cl2N2O6
MASS        364.0229
REACTION    R03065
ENZYME      2.3.1.28
DBLINKS     PubChem: 6392
            ChEBI: 16730
            NIKKAJI: J1.692.373G
ATOM        23
            1   C1c C    -0.0276   -0.6931
            2   C1c C    -0.6759   -0.3172
            3   N1b N     0.6241   -0.3207
            4   C1b C    -0.0310   -1.4448
            5   C8y C    -0.6724    0.4345
            6   O1a O    -1.3241   -0.6897
            7   C5a C     1.4897   -0.6931
            8   O7a O    -0.6793   -1.8172
            9   C8x C    -1.3241    0.8172
            10  C8x C    -0.0172    0.8172
            11  C1c C     2.1379   -0.3207
            12  O5a O     1.4862   -1.4414
            13  C7a C    -0.6828   -2.5655
            14  C8x C    -1.3241    1.5759
            15  C8x C    -0.0172    1.5759
            16  X   Cl    2.7862   -0.6966
            17  X   Cl    2.1414    0.4310
            18  C1a C    -0.0345   -2.9448
            19  O6a O    -1.3345   -2.9414
            20  C8y C    -0.6724    1.9483
            21  N2b N    -0.6759    2.7000 #+
            22  O3a O    -1.2759    3.3828
            23  O3a O     0.1034    3.2069 #-
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 1
            17   13  18 1
            18   13  19 2
            19   14  20 2
            20   20  21 1
            21   21  22 2
            22   21  23 1
            23   15  20 1
///
ENTRY       C03603                      Compound
NAME        Complement component iC3b
DBLINKS     PubChem: 6393
///
ENTRY       C03604                      Compound
NAME        D-Erythrulose 4-phosphate
FORMULA     C4H9O7P
MASS        200.0086
DBLINKS     PubChem: 6394
            NIKKAJI: J865.582K
ATOM        12
            1   P1b P     0.6345   -1.1172
            2   O2b O    -0.1103   -1.1172
            3   O1c O     1.3862   -1.1172
            4   O1c O     0.6310   -1.8690
            5   O1c O     0.6345   -0.3690
            6   C1b C    -0.7621   -0.7448
            7   C1c C    -0.7621    0.2448
            8   C5a C    -0.7621    0.9931
            9   O1a O    -0.0103    0.2448
            10  C1b C    -0.7621    1.7448
            11  O5a O    -0.0103    0.9931
            12  O1a O    -0.1103    2.1172
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11   10  12 1
///
ENTRY       C03606                      Compound
NAME        D-Hamamelose 2(1)-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R03766
ENZYME      2.7.1.102
DBLINKS     PubChem: 6395
            ChEBI: 16588
            NIKKAJI: J2.743.034A
ATOM        16
            1   C1z C    17.5608  -14.5300
            2   C1y C    16.3839  -15.2113
            3   C1y C    17.5608  -13.1860
            4   O1a O    18.4421  -15.7855
            5   C1b C    19.2269  -14.0994
            6   C1y C    15.2196  -14.5300
            7   O1a O    16.3839  -16.5555
            8   O2x O    16.3839  -12.5170
            9   O1a O    18.7314  -12.5170
            10  O2b O    20.0279  -15.0930
            11  C1x C    15.2196  -13.1860
            12  O1a O    14.0612  -15.2113
            13  P1b P    21.4657  -15.0881
            14  O1c O    21.4657  -16.5086
            15  O1c O    21.4657  -13.6677
            16  O1c O    22.8861  -15.0881
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    8  11 1
            13   10  13 1
            14   13  14 1
            15   13  15 2
            16   13  16 1
///
ENTRY       C03607                      Compound
NAME        Deoxynucleoside phosphate
FORMULA     C5H10O6PR
REACTION    R04267
ENZYME      2.7.4.13
DBLINKS     PubChem: 6396
            ChEBI: 18241
ATOM        13
            1   P1b P    -1.7172   -0.0241
            2   O2b O    -0.8828   -0.0241
            3   O1c O    -2.5414   -0.0241
            4   O1c O    -1.7138    0.8034
            5   O1c O    -1.7207   -0.8483
            6   C1b C    -0.2655    0.5241
            7   C1y C     0.5172    0.2690
            8   C1y C     0.7724   -0.5207
            9   O2x O     1.1793    0.7483
            10  C1x C     1.5966   -0.5207
            11  O1a O     0.2793   -1.1828
            12  C1y C     1.8517    0.2690
            13  R   R     2.6379    0.5241
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   12  13 1 #Up
            13   10  12 1
///
ENTRY       C03610                      Compound
NAME        Fab fragment of human IgA
DBLINKS     PubChem: 6397
///
ENTRY       C03611                      Compound
NAME        Galactose oligosaccharide
FORMULA     C6H11O5R
DBLINKS     PubChem: 6398
ATOM        12
            1   C1y C    -0.5345    0.5138
            2   C1y C    -0.5345   -0.2931
            3   O2x O     0.1621    0.9172
            4   C1b C    -1.2276    0.9172
            5   C1y C     0.1621   -0.6966
            6   O1a O    -1.2276   -0.6966
            7   C1y C     0.8690    0.5138
            8   O1a O    -1.8414    0.3966
            9   C1y C     0.8690   -0.2931
            10  O1a O     0.1690   -1.5035
            11  R   R     1.5690    0.9172
            12  O1a O     1.5690   -0.6966
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C03613                      Compound
NAME        Inactivated anaphylatoxin
DBLINKS     PubChem: 6399
///
ENTRY       C03614                      Compound
NAME        Inosine 5'-tetraphosphate
FORMULA     C10H16N4O17P4
MASS        587.9461
REACTION    R00723
PATHWAY     ko00230  Purine metabolism
ENZYME      3.6.1.14
DBLINKS     PubChem: 6400
            3DMET: B01675
            NIKKAJI: J952.101A
ATOM        35
            1   N4y N    26.2844  -14.5679
            2   C8y C    24.9618  -14.1502
            3   C1y C    25.3921  -16.4916
            4   C8x C    27.0944  -13.4603
            5   C8y C    24.9618  -12.7580
            6   N5x N    23.7596  -14.8527
            7   O2x O    24.2721  -15.6943
            8   C1y C    24.9682  -17.8078
            9   N5x N    26.2908  -12.3277
            10  C8y C    23.7596  -12.0682
            11  C8x C    22.5634  -14.1502
            12  C1y C    23.1646  -16.4916
            13  C1y C    23.5823  -17.8078
            14  O1a O    25.7783  -18.7816
            15  N4x N    22.5634  -12.7580
            16  O5x O    23.7532  -10.6887
            17  C1b C    21.8547  -16.0613
            18  O1a O    22.7660  -18.7816
            19  O2b O    20.8296  -16.9789
            20  P1b P    19.4501  -16.9789
            21  O2c O    18.0769  -16.9789
            22  O1c O    19.4563  -15.5992
            23  O1c O    19.4501  -18.3521
            24  P1b P    16.6974  -16.9789
            25  O2c O    15.3241  -16.9789
            26  O1c O    16.7036  -15.5992
            27  O1c O    16.6974  -18.3521
            28  P1b P    13.9447  -16.9789
            29  O2c O    12.5714  -16.9789
            30  O1c O    13.9509  -15.5992
            31  O1c O    13.9447  -18.3521
            32  P1b P    11.1919  -16.9789
            33  O1c O     9.8187  -16.9789
            34  O1c O    11.1982  -15.5992
            35  O1c O    11.1919  -18.3521
BOND        37
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35    5   9 1
            36   11  15 1
            37   12  13 1
///
ENTRY       C03617                      Compound
NAME        L-Methionylaminoacyl-tRNA
FORMULA     C17H28N2O12PSR3(C5H8O6PR)n
REACTION    R04268
ENZYME      3.5.1.27
DBLINKS     PubChem: 6401
ATOM        49
            1   C1y C     0.4483    0.9552
            2   C1y C     0.2276    1.6276
            3   C1y C     1.1655    0.9552
            4   O2b O     0.0172    0.3552
            5   O2x O     0.7897    2.0345
            6   C1b C    -0.4724    1.8517
            7   C1y C     1.3655    1.6103
            8   O1a O     1.5793    0.3862
            9   P1b P     0.0172   -0.3793
            10  O2b O    -0.6241    2.8552
            11  R   R     2.0414    1.8276
            12  O2b O     0.7517   -0.3793
            13  O1c O     0.0138   -1.1172
            14  O1c O    -0.7276   -0.3759
            15  P1b P    -1.3138    2.8517
            16  C1b C     0.9000   -1.3828
            17  O2b O    -1.3138    3.5414
            18  O1c O    -1.3172    2.1552
            19  O1c O    -2.0103    2.8552
            20  C1y C     1.6035   -1.6138
            21  C1y C    -0.9069    4.1034
            22  C1y C     1.8172   -2.2828
            23  O2x O     2.1690   -1.2069
            24  C1y C    -1.1207    4.7621
            25  C1y C    -0.1897    4.1034
            26  C1y C     2.5379   -2.2828
            27  O7a O     1.3862   -2.8759
            28  C1y C     2.7379   -1.6172
            29  O2x O    -0.5621    5.1655
            30  C1b C    -1.7793    4.9724
            31  C1y C     0.0172    4.7448
            32  O1a O     0.2276    3.5345
            33  O1a O     2.9552   -2.8483
            34  C7a C     0.6828   -2.7966
            35  R   R     3.4414   -1.3862
            36  O1a O    -2.2966    4.4966
            37  R   R     0.6862    4.9552
            38  C1c C     0.2655   -3.3690
            39  O6a O     0.4000   -2.1517
            40  N1b N    -0.4379   -3.2897
            41  R   R     0.6138   -3.9759
            42  C5a C    -0.8552   -3.8621
            43  C1c C    -1.5552   -3.7862
            44  O5a O    -0.5724   -4.5069
            45  C1b C    -1.9759   -4.3586
            46  N1a N    -1.8414   -3.1379
            47  C1b C    -2.6828   -4.3517
            48  S2a S    -3.0379   -4.9621
            49  C1a C    -3.7448   -4.9621
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1
            41   40  42 1
            42   42  43 1
            43   42  44 2
            44   43  45 1
            45   43  46 1
            46   45  47 1
            47   47  48 1
            48   48  49 1
            49    5   7 1
            50   26  28 1
            51   29  31 1
BRACKET     1    -0.9310    2.2517   -0.1793    2.2517
            1     1.1655   -0.9759    0.4379   -0.9759
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C03618                      Compound
NAME        L-threo-3-Methylaspartate
FORMULA     C5H9NO4
MASS        147.0532
REACTION    R00262 R03696 R04269
PATHWAY     ko00660  C5-Branched dibasic acid metabolism
            ko01100  Metabolic pathways
ENZYME      4.3.1.2         5.4.99.1
DBLINKS     PubChem: 6402
            ChEBI: 47980
            3DMET: B01676
            NIKKAJI: J750.143I
ATOM        10
            1   C1c C    17.8437  -14.4672
            2   C1c C    19.0841  -15.1035
            3   C6a C    16.6933  -15.2256
            4   C1a C    17.8502  -13.1168
            5   C6a C    20.3246  -14.4864
            6   N1a N    19.2112  -16.6838
            7   O6a O    16.6805  -16.6703
            8   O6a O    15.4078  -14.6022
            9   O6a O    21.5136  -15.2191
            10  O6a O    20.3246  -13.1048
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
///
ENTRY       C03619                      Compound
NAME        Methyl beta-D-galactoside;
            Methyl beta-D-galactopyranoside
FORMULA     C7H14O6
MASS        194.079
REACTION    R04270 R06118
PATHWAY     ko02010  ABC transporters
ENZYME      3.2.1.63
DBLINKS     CAS: 1824-94-8
            PubChem: 6403
            ChEBI: 17540
            PDB-CCD: MBG
            NIKKAJI: J150.777J
ATOM        13
            1   C1y C    17.1109  -13.3862
            2   O2x O    18.3208  -12.6849
            3   C1y C    17.1109  -14.7891
            4   C1b C    15.9139  -12.6849
            5   C1y C    19.5434  -13.3862
            6   C1y C    18.3208  -15.4843
            7   O1a O    15.9139  -15.4843
            8   O1a O    14.8391  -13.5923
            9   C1y C    19.5434  -14.7891
            10  O2a O    20.7598  -12.6849
            11  O1a O    18.3208  -16.8871
            12  O1a O    20.7598  -15.4843
            13  C1a C    21.9695  -13.3862
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1
///
ENTRY       C03620                      Compound
NAME        Monocarboxylic acid amide
FORMULA     CH2NOR
REACTION    R02828 R03909
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      3.5.1.4         4.2.1.84
DBLINKS     PubChem: 6404
ATOM        4
            1   C5a C    18.4100  -15.1200
            2   N1a N    19.6217  -15.8226
            3   O5a O    18.4100  -13.7214
            4   R   R    17.1983  -15.8226
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 1
///
ENTRY       C03621                      Compound
NAME        N-Acetoxy-4-aminobiphenyl
FORMULA     C14H13NO2
MASS        227.0946
REACTION    R04271
ENZYME      2.3.1.56
DBLINKS     PubChem: 6405
            ChEBI: 16395
            NIKKAJI: J2.743.702H
ATOM        17
            1   C8y C    26.8196  -17.2985
            2   C8y C    25.6374  -17.9838
            3   C8x C    28.0080  -17.9776
            4   C8x C    26.8196  -15.9402
            5   C8x C    25.6374  -19.3671
            6   C8x C    24.4426  -17.3047
            7   C8x C    29.1650  -17.3361
            8   C8x C    27.9954  -15.2485
            9   C8x C    24.4426  -20.0652
            10  C8x C    23.2542  -17.9838
            11  C8y C    29.1838  -15.9276
            12  C8x C    23.2542  -19.3671
            13  N1b N    30.3722  -15.2485
            14  O7a O    32.1455  -15.9088
            15  C7a C    33.3338  -15.2297
            16  C1a C    34.5160  -15.9214
            17  O6a O    33.3338  -13.8588
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    8  11 2
            18   10  12 1
///
ENTRY       C03622                      Compound
NAME        N-Hydroxy-4-aminobiphenyl
FORMULA     C12H11NO
MASS        185.0841
REACTION    R04271
ENZYME      2.3.1.56
DBLINKS     CAS: 1204-79-1
            PubChem: 6406
            ChEBI: 16580
            NIKKAJI: J70.035E
ATOM        14
            1   C8y C    27.9519  -16.6167
            2   C8y C    26.7798  -17.2961
            3   C8x C    29.1301  -17.2900
            4   C8x C    27.9519  -15.2700
            5   C8x C    26.7798  -18.6678
            6   C8x C    25.5891  -16.6228
            7   C8x C    30.2772  -16.6541
            8   C8x C    29.1176  -14.5842
            9   C8x C    25.5891  -19.3660
            10  C8x C    24.4170  -17.2961
            11  C8y C    30.2959  -15.2574
            12  C8x C    24.4170  -18.6678
            13  N1b N    31.4743  -14.5842
            14  O1b O    33.2323  -15.4480
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14    8  11 2
            15   10  12 1
///
ENTRY       C03623                      Compound
NAME        N-Methyl-2-oxoglutaramate
FORMULA     C6H9NO4
MASS        159.0532
REACTION    R01587
ENZYME      3.5.1.36
DBLINKS     PubChem: 6407
            ChEBI: 37041
            3DMET: B00611
            NIKKAJI: J2.743.703F
ATOM        11
            1   C1b C    -0.0931   -0.1552
            2   C1b C    -0.1069    0.6483
            3   C5a C    -0.7586   -0.4759
            4   C5a C     0.5448    1.0207
            5   C6a C    -0.7621   -1.2241
            6   O5a O    -1.4069   -0.0966
            7   N1b N     1.1931    0.6448
            8   O5a O     0.5483    1.7724
            9   O6a O    -1.4138   -1.6000
            10  O6a O    -0.1103   -1.6035
            11  C1a C     2.3690    1.0759
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
///
ENTRY       C03624                      Compound
NAME        N-Phosphohypotaurocyamine;
            N(omega)-Phosphohypotaurocyamine
FORMULA     C3H10N3O5PS
MASS        231.0079
REACTION    R03939
ENZYME      2.7.3.6
DBLINKS     PubChem: 6408
            ChEBI: 32989
            NIKKAJI: J2.743.705B
ATOM        13
            1   S4a S    24.8248  -19.9564
            2   C1b C    26.0253  -20.6615
            3   C1b C    27.2374  -19.9681
            4   N1b N    28.4438  -20.6731
            5   C2c C    29.6558  -19.9797
            6   N1b N    29.6618  -18.5752
            7   N2a N    30.8682  -20.6791
            8   O1d O    23.5874  -20.6587
            9   O1d O    24.8351  -18.5660
            10  P1b P    29.6618  -17.1751
            11  O1c O    28.2617  -17.1751
            12  O1c O    29.6618  -15.7750
            13  O1c O    31.0619  -17.1751
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     1   8 1
            8     1   9 2
            9     6  10 1
            10   10  11 2
            11   10  12 1
            12   10  13 1
///
ENTRY       C03625                      Compound
NAME        N5-Acyl-L-ornithine ester
FORMULA     C6H10N2O3R2
REACTION    R04070
ENZYME      3.1.1.48
DBLINKS     PubChem: 6409
ATOM        13
            1   C1c C    26.9987  -17.2868
            2   C1b C    28.2128  -16.5889
            3   C7a C    25.7845  -16.5947
            4   N1a N    27.0046  -18.6945
            5   C1b C    29.4211  -17.2810
            6   O7a O    24.5764  -17.2985
            7   O6a O    25.7845  -15.1930
            8   C1b C    30.6352  -16.5830
            9   R   R    23.3622  -16.5947
            10  N1b N    31.8492  -17.2751
            11  C5a C    33.0575  -16.5712
            12  O5a O    33.0575  -15.1695
            13  R   R    34.2716  -17.2693
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 2
            12   11  13 1
///
ENTRY       C03626                      Compound
NAME        Nomega,Nomega'-Dimethyl-L-arginine;
            NG,NG-Dimethyl-L-arginine
FORMULA     C8H18N4O2
MASS        202.143
REACTION    R02513
ENZYME      3.5.3.18
DBLINKS     CAS: 30315-93-6
            PubChem: 6410
            ChEBI: 17929
            PDB-CCD: DA2
            3DMET: B00612
            NIKKAJI: J440.804G
ATOM        14
            1   C1c C    21.5380  -15.4385
            2   C1b C    20.4777  -14.7238
            3   C6a C    22.7272  -15.0167
            4   N1a N    21.5789  -16.7624
            5   C1b C    19.2768  -15.1572
            6   O6a O    23.7640  -15.7489
            7   O6a O    22.7272  -13.7513
            8   C1b C    18.1344  -14.3606
            9   N1b N    16.2071  -15.1222
            10  C2c C    15.5859  -14.0031
            11  N1c N    14.2620  -14.0031
            12  N2a N    16.2539  -12.8784
            13  C1a C    13.0905  -12.8784
            14  C1a C    13.0905  -14.9756
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
///
ENTRY       C03627                      Compound
NAME        Neutral glycosphingolipid
DBLINKS     PubChem: 6411
///
ENTRY       C03629                      Compound
NAME        O-Phosphorylhydroxylamine;
            O-Phosphonohydroxylamine
FORMULA     PNH4O4
MASS        112.9878
DBLINKS     PubChem: 6412
            ChEBI: 28048
            NIKKAJI: J1.389.234B
ATOM        6
            1   P1b P    19.1663  -14.7714
            2   O2b O    17.8641  -14.7773
            3   O1c O    20.4805  -14.7714
            4   O1c O    19.1663  -13.4630
            5   O1c O    19.1663  -16.0856
            6   N1a N    16.3026  -15.5913
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
///
ENTRY       C03630                      Compound
NAME        Oleoylglycerone phosphate
FORMULA     C21H39O7P
MASS        434.2433
DBLINKS     PubChem: 6413
            ChEBI: 36475
            NIKKAJI: J880.435D
ATOM        29
            1   O7a O    14.8053  -12.2472
            2   C7a C    16.0009  -12.9736
            3   C1b C    13.5969  -12.9479
            4   C1b C    17.2286  -12.2986
            5   O6a O    16.0452  -14.3499
            6   C5a C    13.5969  -14.3491
            7   C1b C    18.4242  -13.0250
            8   C1b C    14.8119  -15.0432
            9   O5a O    12.3886  -15.0432
            10  C1b C    19.6455  -12.3501
            11  O2b O    14.8119  -16.4446
            12  C1b C    20.8409  -13.0765
            13  P1b P    14.8625  -17.8330
            14  C1b C    22.0688  -12.4015
            15  O1c O    13.4676  -17.8266
            16  O1c O    16.2637  -17.8330
            17  O1c O    14.8625  -19.2342
            18  C1b C    23.2771  -13.1086
            19  C1b C    24.4921  -12.4080
            20  C2b C    24.4921  -11.0132
            21  C2b C    23.2771  -10.3319
            22  C1b C    22.0688  -11.0324
            23  C1b C    20.8538  -10.3319
            24  C1b C    19.6455  -11.0324
            25  C1b C    18.4371  -10.3319
            26  C1b C    17.2223  -11.0324
            27  C1b C    16.0138  -10.3319
            28  C1b C    14.8053  -11.0324
            29  C1a C    13.5905  -10.3319
BOND        28
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
///
ENTRY       C03631                      Compound
NAME        Oleoylphosphatidylcholine
FORMULA     C27H51NO8PR
DBLINKS     PubChem: 6414
ATOM        38
            1   C1c C    19.9825  -13.7747
            2   C1b C    19.9709  -15.6327
            3   C1b C    21.2522  -13.0699
            4   O7a O    18.8583  -13.0875
            5   O2b O    21.1532  -16.3374
            6   O7a O    22.4812  -13.8154
            7   C7a C    17.7052  -13.7222
            8   P1b P    22.4753  -16.3374
            9   C7a C    23.7392  -13.1165
            10  O6a O    17.7343  -15.0268
            11  R   R    16.5811  -13.0349
            12  O2b O    23.7858  -16.3374
            13  O1c O    22.4812  -17.7643
            14  O1c O    22.4753  -15.0037 #-
            15  C1b C    24.9798  -13.8504
            16  O6a O    23.7566  -11.6604
            17  C1b C    24.4555  -17.4790
            18  C1b C    26.2088  -13.1574
            19  C1b C    25.7718  -17.4790
            20  C1b C    27.4259  -13.8737
            21  N1d N    26.4358  -18.6205 #+
            22  C1b C    28.6432  -13.1805
            23  C1a C    27.8863  -18.6205
            24  C1a C    25.7718  -19.7621
            25  C1a C    27.3036  -19.9251
            26  C1b C    29.8605  -13.8970
            27  C1b C    31.0895  -13.2097
            28  C1b C    32.3010  -13.9261
            29  C2b C    33.5241  -13.2331
            30  C2b C    34.7355  -13.9494
            31  C1b C    34.7181  -15.3589
            32  C1b C    33.4891  -16.0519
            33  C1b C    32.2835  -15.3299
            34  C1b C    31.0545  -16.0229
            35  C1b C    29.8431  -15.3065
            36  C1b C    28.6142  -15.9996
            37  C1b C    27.4085  -15.2832
            38  C1a C    26.1795  -15.9705
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   12  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
///
ENTRY       C03632                      Compound
NAME        Oligosaccharide phosphate
FORMULA     C16H28N2O14PR
REACTION    R04272
ENZYME      3.6.1.44
DBLINKS     PubChem: 6415
ATOM        34
            1   O1c O    29.0500  -19.9500
            2   P1b P    27.5800  -19.9500
            3   O2b O    26.1100  -19.9500
            4   O1c O    27.5800  -18.4800
            5   O1c O    27.5800  -21.4200
            6   C1y C    24.9200  -20.6500
            7   O2x O    23.7300  -19.9500
            8   C1y C    22.5400  -20.6500
            9   C1y C    22.5400  -22.0500
            10  C1y C    23.7300  -22.7500
            11  C1y C    24.9200  -22.0500
            12  C1b C    21.2800  -19.9500
            13  O2a O    21.2800  -22.7500
            14  O1a O    23.7300  -24.1500
            15  N1b N    26.1100  -22.7500
            16  O1a O    21.2800  -18.5500
            17  C1y C    20.0676  -23.4500
            18  O2x O    18.8721  -22.7596
            19  C1y C    17.6596  -23.4595
            20  C1y C    17.6594  -24.8595
            21  C1y C    18.8549  -25.5499
            22  C1y C    20.0674  -24.8500
            23  C1b C    16.4471  -22.7595
            24  O1a O    18.8549  -26.9499
            25  O2a O    16.4470  -25.5595
            26  N1b N    21.2798  -25.5500
            27  C5a C    26.1100  -24.1500
            28  O5a O    24.8976  -24.8500
            29  C1a C    27.3224  -24.8500
            30  C5a C    21.2798  -26.9500
            31  O5a O    20.0674  -27.6500
            32  C1a C    22.4923  -27.6500
            33  O1a O    16.4471  -21.3595
            34  R   R    13.0870  -25.5595
BOND        35
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     6   3 1 #Down
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    8  12 1 #Up
            13    9  13 1 #Down
            14   10  14 1 #Up
            15   11  15 1 #Down
            16   12  16 1
            17   17  13 1 #Up
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  22 1
            24   19  23 1 #Up
            25   21  24 1 #Up
            26   20  25 1 #Down
            27   22  26 1 #Down
            28   15  27 1
            29   27  28 2
            30   27  29 1
            31   26  30 1
            32   30  31 2
            33   30  32 1
            34   23  33 1
            35   25  34 1
///
ENTRY       C03633                      Compound
NAME        Peptidylproline (omega=0)
FORMULA     C6H8N2O2R2
REACTION    R04273
ENZYME      5.2.1.8
DBLINKS     PubChem: 6416
ATOM        12
            1   R   R     9.0300  -18.6900
            2   C5a C    10.2424  -17.9900
            3   N1y N    11.4549  -18.6900
            4   O5a O    10.2424  -16.5900
            5   C1y C    11.4549  -20.0900
            6   C5a C    10.2424  -20.7900
            7   O5a O     9.0300  -20.0900
            8   N1b N    10.2424  -22.1900
            9   C1x C    12.7864  -20.5226
            10  C1x C    13.6093  -19.3900
            11  C1x C    12.7864  -18.2574
            12  R   R    11.4549  -22.8900
BOND        12
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 2
            7     6   8 1
            8     5   9 1 #Up
            9     9  10 1
            10   10  11 1
            11    3  11 1
            12    8  12 1
///
ENTRY       C03634                      Compound
NAME        Phorbol 12,13-dibutanoate;
            Phorbol-12,13-dibutyrate
FORMULA     C28H40O8
MASS        504.2723
REMARK
REACTION    R04119
ENZYME      3.1.1.51
DBLINKS     CAS: 37558-16-0
            PubChem: 6417
            ChEBI: 17598
            NIKKAJI: J246.188I
ATOM        36
            1   C1z C    30.1291  -15.3531
            2   C1y C    30.5311  -16.6863
            3   C1y C    28.7639  -15.0533
            4   C1z C    31.4817  -15.6784
            5   O7a O    30.4738  -13.8666
            6   C1y C    29.5869  -17.7072
            7   C1y C    27.8199  -16.0739
            8   O7a O    28.3556  -13.7262
            9   C1a C    32.8085  -16.0293
            10  C1a C    32.4578  -14.6895
            11  C7a C    30.4738  -12.4822
            12  C1z C    28.2409  -17.4010
            13  C2x C    30.1866  -18.9511
            14  C1a C    27.1117  -14.8745
            15  C7a C    27.6539  -12.5270
            16  C1b C    31.6795  -11.7870
            17  O6a O    29.2744  -11.7870
            18  C1y C    27.1500  -18.2557
            19  O1a O    26.8693  -16.0867
            20  C2y C    29.5869  -20.2079
            21  C1b C    26.2695  -12.5333
            22  O6a O    28.3429  -11.3211
            23  C1b C    32.8789  -12.4822
            24  C1z C    27.1627  -19.6529
            25  C2x C    25.8231  -17.8411
            26  C1x C    28.2409  -20.5141
            27  C1b C    30.4545  -21.2924
            28  C1b C    25.5805  -13.7390
            29  C1a C    34.0845  -11.7870
            30  C5x C    25.8359  -20.0867
            31  O1a O    27.1627  -21.0373
            32  C2y C    25.0192  -18.9574
            33  O1a O    29.9506  -22.5812
            34  C1a C    24.1899  -13.7517
            35  O5x O    25.4083  -21.4073
            36  C1a C    23.6348  -18.9574
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1 #Down
            14    8  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 2
            20   15  21 1
            21   15  22 2
            22   16  23 1
            23   18  24 1
            24   18  25 1
            25   20  26 1
            26   20  27 1
            27   21  28 1
            28   23  29 1
            29   24  30 1
            30   24  31 1 #Up
            31   25  32 2
            32   27  33 1
            33   28  34 1
            34   30  35 2
            35   32  36 1
            36    2   4 1
            37    7  12 1
            38   24  26 1
            39   30  32 1
///
ENTRY       C03635                      Compound
NAME        Protein N-ubiquityllysine
REACTION    R03876
ENZYME      6.3.2.19
DBLINKS     PubChem: 6418
///
ENTRY       C03636                      Compound
NAME        Protein N5-alkylglutamine
FORMULA     C6H8N3O3R3
REACTION    R03983
ENZYME      2.3.2.13
DBLINKS     PubChem: 6419
ATOM        15
            1   C1c C    -0.3345   -0.0276
            2   C5a C    -1.0483   -0.4414
            3   C1b C     0.3828   -0.4414
            4   N1b N    -0.3345    0.7966
            5   N1b N    -1.7621   -0.0276
            6   O5a O    -1.0483   -1.2655
            7   C1b C     1.0966   -0.0276
            8   C5a C    -1.0483    1.2103
            9   R   R    -2.4759   -0.4414
            10  C5a C     1.8103   -0.4414
            11  O5a O    -1.7621    0.7966
            12  R   R    -1.0483    2.0345
            13  N1b N     2.5241   -0.0276
            14  O5a O     1.8103   -1.2655
            15  R   R     3.2379   -0.4379
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
///
ENTRY       C03637                      Compound
NAME        Protein serine D-xyloside
FORMULA     C9H14N2O7R2
DBLINKS     PubChem: 6420
ATOM        20
            1   C1y C    -1.1448   -0.0103
            2   C1y C    -1.1448   -0.7793
            3   O2a O    -0.4724    0.3759
            4   O2x O    -1.8000    0.3759
            5   C1y C    -1.8000   -1.1552
            6   O1a O    -0.4724   -1.1552
            7   C1b C     0.2414   -0.0379
            8   C1x C    -2.4724   -0.0103
            9   C1y C    -2.4724   -0.7793
            10  O1a O    -1.8000   -1.9207
            11  C1c C     0.9517    0.3759
            12  O1a O    -3.1276   -1.1552
            13  C5a C     1.6724   -0.0379
            14  N1b N     0.9517    1.1966
            15  N1b N     2.3862    0.3759
            16  O5a O     1.6724   -0.8655
            17  C5a C     1.6724    1.6103
            18  R   R     3.0966   -0.0379
            19  O5a O     1.6724    2.4345
            20  R   R     2.3862    1.1966
BOND        20
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 1 #Down
            12   11  13 1
            13   11  14 1 #Down
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 2
            19   17  20 1
            20    8   9 1
///
ENTRY       C03638                      Compound
NAME        RNA 3'-terminal-phosphate
FORMULA     C10H18O13P2R2(C5H8O6PR)n
REACTION    R04274
ENZYME      6.5.1.4
DBLINKS     PubChem: 6421
ATOM        40
            1   C1y C     0.0759    0.1069
            2   C1y C    -0.1759    0.8828
            3   C1y C     0.9034    0.1069
            4   O2b O    -0.4207   -0.5862
            5   O2x O     0.4759    1.3517
            6   C1b C    -0.9897    1.1414
            7   C1y C     1.1379    0.8655
            8   O1a O     1.3897   -0.5517
            9   P1b P    -0.4241   -1.4379
            10  O2b O    -1.1655    2.3034
            11  R   R     1.9207    1.1138
            12  O2b O     0.4310   -1.4379
            13  O1c O    -0.4276   -2.2931
            14  O1c O    -1.2793   -1.4345
            15  P1b P    -1.9655    2.3000
            16  C1b C     0.6000   -2.6000
            17  O2b O    -1.9586    3.1000
            18  O1c O    -1.9690    1.4966
            19  O1c O    -2.7655    2.3034
            20  C1y C     1.4138   -2.8655
            21  C1y C    -1.4897    3.7517
            22  C1y C     1.6655   -3.6379
            23  O2x O     2.0690   -2.3931
            24  C1y C    -1.7414    4.5138
            25  C1y C    -0.6621    3.7517
            26  C1y C     2.4931   -3.6379
            27  O2b O     1.1621   -4.3276
            28  C1y C     2.7276   -2.8759
            29  O2x O    -1.0897    4.9862
            30  C1b C    -2.5035    4.7552
            31  C1y C    -0.4241    4.5034
            32  O1a O    -0.1793    3.0897
            33  O1a O     2.9828   -4.2966
            34  P1b P     0.3448   -4.3241
            35  R   R     3.5414   -2.6069
            36  O1a O    -3.1000    4.2138
            37  R   R     0.3552    4.7414
            38  O1c O     0.3379   -5.1414
            39  O1c O     0.3379   -3.5069
            40  O1c O    -0.4759   -4.3241
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 1
            39   34  40 2
            40    5   7 1
            41   26  28 1
            42   29  31 1
BRACKET     1    -1.5207    1.6000   -0.6483    1.6000
            1     0.9207   -2.1310    0.0517   -2.1310
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C03640                      Compound
NAME        Sphingosyl-phosphocholine
FORMULA     C23H50N2O5P
MASS        465.3457
REMARK
REACTION    R01929 R02543
PATHWAY     ko00600  Sphingolipid metabolism
ENZYME      2.3.1.24        2.7.8.10
DBLINKS     PubChem: 6422
            ChEBI: 52897
            LIPIDMAPS: LMSP01060001
            3DMET: B01677
            NIKKAJI: J619.421D
ATOM        31
            1   C1b C    25.8248  -23.2934
            2   C1c C    24.6159  -23.9817
            3   O2b O    27.0523  -23.9817
            4   C1c C    23.3945  -23.2934
            5   N1a N    25.1234  -25.1826
            6   P1b P    28.4474  -23.9817
            7   C2b C    22.1729  -23.9817
            8   O1a O    23.3945  -21.8798
            9   O2b O    29.8548  -23.9817
            10  O1c O    28.4474  -22.5866
            11  O1c O    28.4535  -25.3952
            12  C2b C    20.9640  -23.2934
            13  C1b C    30.5553  -22.7664
            14  C1b C    19.7365  -23.9817
            15  C1b C    31.9628  -22.7664
            16  C1b C    18.5275  -23.2934
            17  N1d N    32.6633  -21.5511 #+
            18  C1b C    17.3060  -23.9817
            19  C1a C    34.0707  -21.5511
            20  C1a C    31.9628  -20.3298
            21  C1a C    33.7254  -22.8233
            22  C1b C    16.0909  -23.2934
            23  C1b C    14.8757  -23.9817
            24  C1b C    14.8820  -25.3952
            25  C1b C    16.1033  -26.0957
            26  C1b C    17.3123  -25.3828
            27  C1b C    18.5646  -26.0276
            28  C1b C    19.7426  -25.2651
            29  C1b C    20.9951  -25.9159
            30  C1b C    22.1729  -25.1595
            31  C1a C    23.4254  -25.7920
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     6   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 2
            12    9  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
///
ENTRY       C03641                      Compound
NAME        Sterol 3-beta-D-glucoside
FORMULA     C23H38O6
MASS        410.2668
REACTION    R02113
ENZYME      2.4.1.173
DBLINKS     PubChem: 6423
            ChEBI: 37424
            NIKKAJI: J2.743.779F
ATOM        29
            1   C1y C    21.4472  -12.3698
            2   C1y C    22.6696  -13.0702
            3   C1y C    20.2374  -13.0829
            4   C1x C    21.4345  -10.9498
            5   C1y C    23.8987  -12.3570
            6   C1x C    22.6824  -14.4900
            7   C1y C    20.2374  -14.4837
            8   C1x C    19.0212  -12.3888
            9   C1x C    22.6634  -10.2366
            10  C1y C    23.9050  -10.9370
            11  C1x C    25.2421  -12.7899
            12  C1x C    21.4600  -15.1841
            13  C1x C    19.0212  -15.1904
            14  C1x C    17.8177  -13.0829
            15  C1x C    25.2548  -10.5040
            16  C1x C    26.0763  -11.6629
            17  C1y C    17.8177  -14.4837
            18  O2a O    16.6143  -15.1714
            19  C1y C    15.4109  -15.8590
            20  O2x O    14.2010  -15.1714
            21  C1y C    15.4109  -17.2471
            22  C1y C    13.0039  -15.8590
            23  C1y C    14.2010  -17.9412
            24  O1a O    16.6143  -17.9412
            25  C1y C    13.0039  -17.2471
            26  C1b C    11.8197  -15.1714
            27  O1a O    14.2010  -19.3230
            28  O1a O    11.8197  -17.9412
            29  O1a O    10.7563  -16.0629
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1 #Up
            18   19  18 1 #Up
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1 #Up
            27   25  28 1 #Down
            28   26  29 1
            29    7  12 1
            30    9  10 1
            31   14  17 1
            32   15  16 1
            33   23  25 1
///
ENTRY       C03642                      Compound
NAME        Taurolithocholate sulfate;
            3alpha-Sulfatolithocholyltaurine;
            Taurolithocholic acid 3-sulfate
FORMULA     C26H45NO8S2
MASS        563.2587
REMARK
REACTION    R03987
ENZYME      2.8.2.14
DBLINKS     CAS: 15324-65-9
            PubChem: 6424
            ChEBI: 17864
            LIPIDMAPS: LMST05020003
            3DMET: B01678
            NIKKAJI: J682.199E
ATOM        37
            1   C1y C    11.1621   -6.5181
            2   C1y C    10.4456   -6.9319
            3   C1z C    11.1655   -5.6947
            4   C1x C    12.5889   -6.5216
            5   C1y C     9.7359   -6.5250
            6   C1x C    10.4352   -7.7829
            7   C1y C    11.8751   -5.2885
            8   C1x C    10.4421   -5.2919
            9   C1a C    11.1345   -4.8816
            10  C1x C    12.5889   -5.6982
            11  C1z C     9.0332   -6.9388
            12  C1x C     9.7290   -5.7016
            13  C1x C     9.7393   -8.1581
            14  C1c C    11.8786   -4.4823
            15  C1y C     9.0332   -7.7518
            16  C1x C     8.3270   -6.5353
            17  C1a C     9.0263   -6.1395
            18  C1b C    12.5786   -4.0823
            19  C1a C    11.1862   -4.0754
            20  C1x C     8.3270   -8.1615
            21  C1x C     7.6346   -6.9388
            22  C1b C    13.2676   -4.4858
            23  C1y C     7.6346   -7.7518
            24  C5a C    13.9634   -4.0858
            25  O2a O     6.9380   -8.1477
            26  N1b N    14.6592   -4.4961
            27  O5a O    13.9634   -3.2831
            28  C1b C    14.6523   -5.2988
            29  C1b C    15.3447   -5.7016
            30  S4a S    15.3378   -6.5043
            31  O1d O    15.3378   -7.3070
            32  O1d O    14.5385   -6.5009
            33  O1d O    16.1474   -6.4905
            34  S4a S     6.1125   -8.1458
            35  O1d O     6.1083   -8.9708
            36  O1d O     6.1083   -7.3208
            37  O1d O     5.2875   -8.1417
BOND        40
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     3   9 1 #Up
            6     4  10 1
            7     5  11 1
            8     5  12 1
            9     6  13 1
            10    7  14 1
            11   11  15 1
            12   11  16 1
            13   11  17 1 #Up
            14   14  18 1
            15   14  19 1 #Down
            16   15  20 1
            17   16  21 1
            18   18  22 1
            19   20  23 1
            20   22  24 1
            21   23  25 1 #Down
            22   24  26 1
            23   24  27 2
            24   26  28 1
            25   28  29 1
            26   29  30 1
            27   30  31 1
            28   30  32 2
            29   30  33 2
            30    7  10 1
            31    8  12 1
            32   13  15 1
            33   21  23 1
            34   25  34 1
            35    1   2 1
            36   34  35 2
            37    1   3 1
            38   34  36 1
            39    1   4 1
            40   34  37 2
///
ENTRY       C03643                      Compound
NAME        [Tyrosine-3-monoxygenase]
REACTION    R04275
ENZYME      2.7.11.6
DBLINKS     PubChem: 6425
///
ENTRY       C03645                      Compound
NAME        alpha-L-Arabinofuranoside
FORMULA     C5H9O5R
DBLINKS     PubChem: 6426
            ChEBI: 37572
ATOM        11
            1   C1y C    20.7280  -15.3979
            2   C1y C    21.1705  -16.7063
            3   O2x O    21.8278  -14.5888
            4   C1b C    19.4322  -14.9869
            5   C1y C    22.5610  -16.7063
            6   O1a O    20.3676  -17.8187
            7   C1y C    22.9655  -15.4168
            8   O1a O    18.5978  -16.0741
            9   O1a O    23.3637  -17.8061
            10  O2a O    24.2802  -14.9933
            11  R   R    25.7151  -15.8277
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1 #Up
            10   10  11 1
            11    5   7 1
///
ENTRY       C03646                      Compound
NAME        Bis-gamma-glutamylcystine;
            Oxidized gamma-glutamylcysteine;
            Bis-gamma-L-glutamyl-L-cystine;
            Oxidized gamma-L-glutamyl-L-cysteine
FORMULA     C16H26N4O10S2
MASS        498.109
REACTION    R02742
PATHWAY     ko00480  Glutathione metabolism
ENZYME      1.8.1.13
DBLINKS     PubChem: 6427
            ChEBI: 17257
            3DMET: B04908
            NIKKAJI: J1.707.057F
ATOM        32
            1   C1c C    27.4903  -18.0615
            2   N1b N    26.2665  -17.2799
            3   C1b C    27.4968  -19.4454
            4   C6a C    28.6051  -17.2286
            5   C5a C    24.7353  -17.2607
            6   S3a S    28.7011  -20.1439
            7   O6a O    28.6051  -15.7806
            8   O6a O    29.7456  -17.9974
            9   C1b C    24.0306  -18.3434
            10  O5a O    24.1394  -15.9920
            11  S3a S    29.9892  -20.6948
            12  C1b C    22.5824  -18.3243
            13  C1b C    31.0783  -19.8876
            14  C1c C    21.8009  -19.5095
            15  C1c C    32.2251  -20.6628
            16  C6a C    20.4233  -19.5095
            17  N1a N    22.3133  -20.7461
            18  N1b N    32.2188  -22.1301
            19  C6a C    33.5386  -20.2080
            20  O6a O    19.8979  -20.7973
            21  O6a O    19.6801  -18.3499
            22  C5a C    31.4306  -23.4371
            23  O6a O    34.6791  -21.0153
            24  O6a O    33.5386  -18.8304
            25  C1b C    30.0402  -23.4371
            26  O5a O    32.1482  -24.6417
            27  C1b C    29.3483  -24.6352
            28  C1c C    27.9644  -24.6480
            29  C6a C    27.1636  -25.7693
            30  N1a N    27.1893  -23.5075
            31  O6a O    25.7989  -25.4809
            32  O6a O    27.7082  -27.0250
BOND        31
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   15  13 1 #Up
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   18  22 1
            22   19  23 1
            23   19  24 2
            24   22  25 1
            25   22  26 2
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1 #Up
            30   29  31 1
            31   29  32 2
///
ENTRY       C03647                      Compound
NAME        cis,trans-Hexadienedioate
FORMULA     C6H6O4
MASS        142.0266
DBLINKS     PubChem: 6428
            ChEBI: 27671
            NIKKAJI: J784.052G
ATOM        10
            1   C6a C    20.2775  -16.5184
            2   C2b C    19.0675  -17.2201
            3   O6a O    21.4942  -17.2201
            4   O6a O    20.2775  -15.1217
            5   C2b C    17.8573  -16.5184
            6   C2b C    17.8573  -15.1217
            7   C2b C    16.6407  -14.4200
            8   C6a C    16.6407  -13.0168
            9   O6a O    17.8573  -12.3216
            10  O6a O    15.4305  -12.3216
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C03648                      Compound
NAME        cis-3,4-Leucopelargonidin
FORMULA     C15H14O6
MASS        290.079
REMARK
REACTION    R03123 R04276 R06540 R06615
PATHWAY     ko00941  Flavonoid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.219       1.14.11.19      1.17.1.3
DBLINKS     PubChem: 6429
            ChEBI: 17343
            3DMET: B01679
            NIKKAJI: J862.802E
ATOM        21
            1   C8y C    27.0550  -17.9614
            2   C8y C    26.9909  -16.5543
            3   C1y C    28.1996  -18.6622
            4   C8y C    25.7763  -18.6562
            5   O2x O    28.2113  -15.8535
            6   C8x C    25.7763  -15.8476
            7   C1y C    29.4199  -17.9672
            8   O1a O    28.1937  -20.0577
            9   C8x C    24.5618  -17.9614
            10  O1a O    25.7822  -20.0519
            11  C1y C    29.4258  -16.5659
            12  C8y C    24.5618  -16.5543
            13  O1a O    30.6228  -18.6738
            14  C8y C    30.6403  -15.8710
            15  O1a O    23.3471  -15.8593
            16  C8x C    30.6403  -14.4755
            17  C8x C    31.8490  -16.5717
            18  C8x C    31.8490  -13.7748
            19  C8x C    33.0577  -15.8710
            20  C8y C    33.0577  -14.4755
            21  O1a O    34.2665  -13.7805
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Up
            13   11  14 1 #Down
            14   12  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    7  11 1
            22    9  12 2
            23   19  20 1
///
ENTRY       C03649                      Compound
NAME        gamma-L-Glutamyl-acceptor
FORMULA     C5H9N2O3R
REACTION    R03609
ENZYME      2.3.2.9
DBLINKS     PubChem: 6430
ATOM        11
            1   C1b C    -0.1966   -0.1310
            2   C1b C     0.5034    0.2517
            3   C1c C    -0.8931    0.2724
            4   C5a C     1.1931   -0.1621
            5   C6a C    -1.6241   -0.0414
            6   N1a N    -0.9276    1.0724
            7   N1b N     1.9724    0.2517
            8   O5a O     1.1897   -0.9724
            9   O6a O    -2.2138    0.5034
            10  O6a O    -1.7276   -0.8310
            11  R   R     2.7241   -0.2172
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
///
ENTRY       C03651                      Compound
NAME        trans-4-Hydroxy-D-proline
FORMULA     C5H9NO3
MASS        131.0582
DBLINKS     PubChem: 6431
            NIKKAJI: J1.115.736J
ATOM        9
            1   C1y C    19.0318  -15.0114
            2   C1x C    17.7450  -14.4582
            3   N1x N    19.0318  -16.2916
            4   C6a C    20.2284  -14.3037
            5   C1y C    16.8573  -15.4746
            6   C1x C    17.5521  -16.7034
            7   O6a O    21.4443  -14.9985
            8   O6a O    20.2284  -12.8690
            9   O1a O    15.4676  -15.4030
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1 #Up
            9     5   6 1
///
ENTRY       C03652                      Compound
NAME        (2R,3S)-2,3-Dimethylmalate
FORMULA     C6H10O5
MASS        162.0528
REACTION    R01355 R03069
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      4.1.3.32        4.2.1.85
DBLINKS     PubChem: 6432
            ChEBI: 15582
            3DMET: B01680
            NIKKAJI: J2.743.794J
ATOM        11
            1   C1d C    19.0274  -14.4499
            2   C1c C    17.4172  -15.1642
            3   C6a C    20.7932  -15.1703
            4   C1a C    19.0215  -15.7635
            5   O1a O    19.0274  -13.1364
            6   C6a C    16.0691  -14.5045
            7   C1a C    17.4172  -16.4779
            8   O6a O    20.7932  -16.8340
            9   O6a O    21.9313  -14.5045
            10  O6a O    16.0753  -13.1847
            11  O6a O    14.9310  -15.1642
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 2
            9     6  10 1
            10    6  11 2
///
ENTRY       C03654                      Compound
NAME        (3S,4R)-Ketose 1-phosphate
FORMULA     C6H13O9P
MASS        260.0297
DBLINKS     PubChem: 6433
            NIKKAJI: J2.743.801F
ATOM        16
            1   C1c C     0.4793    0.1793
            2   C1c C     1.1966   -0.2345
            3   C5a C    -0.2379   -0.2345
            4   O1a O     0.4793    1.0069
            5   C1c C     1.9172    0.1793
            6   O1a O     1.1966   -1.0621
            7   C1b C    -0.9552    0.1793
            8   O5a O    -0.2379   -1.0621
            9   C1b C     2.6345   -0.2345
            10  O1a O     1.9172    1.0069
            11  O2b O    -1.6724   -0.2345
            12  O1a O     3.3517    0.1793
            13  P1b P    -2.3897    0.1793
            14  O1c O    -3.1103   -0.2345
            15  O1c O    -2.3897    1.0069
            16  O1c O    -2.1759   -0.6207
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
///
ENTRY       C03656                      Compound
NAME        (S)-5-Amino-3-oxohexanoic acid;
            (S)-5-Amino-3-oxohexanoate
FORMULA     C6H11NO3
MASS        145.0739
REMARK
REACTION    R03349
PATHWAY     ko00310  Lysine degradation
ENZYME      1.4.1.11
DBLINKS     PubChem: 6434
            ChEBI: 27713
            LIPIDMAPS: LMFA01060173
            3DMET: B01681
            NIKKAJI: J2.363.874F
ATOM        10
            1   C1b C    17.1996  -15.8170
            2   C5a C    18.4100  -15.1217
            3   C1c C    15.9829  -15.1217
            4   C1b C    19.6204  -15.8170
            5   O5a O    18.4100  -13.7181
            6   C1a C    14.7726  -15.8170
            7   N1a N    15.9829  -13.7181
            8   C6a C    20.8371  -15.1217
            9   O6a O    22.1174  -15.8933
            10  O6a O    20.8307  -13.7181
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C03657                      Compound
NAME        1,4-Dihydroxy-2-naphthoate;
            1,4-Dihydroxy-2-naphthoic acid
FORMULA     C11H8O4
MASS        204.0423
REACTION    R04150 R05617 R06858 R07262
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.74        3.1.2.-         4.1.3.36
DBLINKS     CAS: 31519-22-9
            PubChem: 6435
            ChEBI: 18094
            KNApSAcK: C00000736
            3DMET: B00613
            NIKKAJI: J27.838F
ATOM        15
            1   C8y C    17.2239  -14.0500
            2   C8y C    17.2239  -15.4471
            3   C8y C    18.4424  -13.3355
            4   C8x C    16.0118  -13.3546
            5   C8y C    18.4488  -16.1552
            6   C8x C    16.0118  -16.1616
            7   C8y C    19.6673  -14.0372
            8   O1a O    18.4361  -11.9448
            9   C8x C    14.8061  -14.0500
            10  C8x C    19.6800  -15.4534
            11  O1a O    18.4488  -17.5395
            12  C8x C    14.8061  -15.4471
            13  C6a C    20.8666  -13.3418
            14  O6a O    22.0660  -14.0309
            15  O6a O    20.8539  -11.9511
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   13  14 1
            14   13  15 2
            15    7  10 2
            16    9  12 1
///
ENTRY       C03658                      Compound
NAME        1-Hydroxyalkyl-sn-glycerol
FORMULA     C4H9O4R
REACTION    R04044 R08372
ENZYME      1.14.16.5
DBLINKS     PubChem: 6436
ATOM        9
            1   C1b C    26.0052  -19.9473
            2   C1c C    26.0052  -21.3448
            3   O2a O    27.2095  -19.2389
            4   C1b C    27.2158  -22.0467
            5   O1a O    24.7879  -22.0467
            6   C1c C    28.4266  -19.9344
            7   O1a O    27.2158  -23.4442
            8   R   R    29.6374  -19.2389
            9   O1a O    28.4266  -21.3344
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     6   9 1
///
ENTRY       C03659                      Compound
NAME        1-O-Methyl-myo-inositol;
            1D-1-O-Methyl-myo-inositol
FORMULA     C7H14O6
MASS        194.079
COMMENT     formerly called "3-O-Methyl-myo-inositol" on old nomenclature system
            of numbering
REACTION    R01188
PATHWAY     ko00562  Inositol phosphate metabolism
ENZYME      2.1.1.40
DBLINKS     PubChem: 6437
            ChEBI: 18427
            3DMET: B01682
            NIKKAJI: J13.105I
ATOM        13
            1   C1y C    17.4003  -14.2519
            2   C1y C    18.5703  -13.5737
            3   C1y C    17.4003  -15.6209
            4   O2a O    15.8819  -13.4990
            5   C1y C    19.7588  -14.2519
            6   O1a O    18.5703  -12.2233
            7   C1y C    18.5703  -16.3117
            8   O1a O    16.2242  -16.2931
            9   C1a C    15.8633  -11.9432
            10  C1y C    19.7588  -15.6209
            11  O1a O    20.9288  -13.5674
            12  O1a O    18.5703  -17.6621
            13  O1a O    20.9288  -16.2868
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Down
            13    7  10 1
///
ENTRY       C03660                      Compound
NAME        3-O-Methyl-myo-inositol;
            1D-3-O-Methyl-myo-inositol
FORMULA     C7H14O6
MASS        194.079
COMMENT     formerly called "1-O-Methyl-myo-inositol" on old nomenclature system
            of numbering
REACTION    R01189
PATHWAY     ko00562  Inositol phosphate metabolism
ENZYME      2.1.1.39
DBLINKS     PubChem: 6438
            ChEBI: 28310
            3DMET: B01683
            NIKKAJI: J1.061.249G
ATOM        13
            1   C1y C    18.5858  -15.7977
            2   C1y C    17.4328  -15.1171
            3   C1y C    19.7571  -15.1171
            4   O2a O    18.5858  -17.1347
            5   C1y C    17.4328  -13.7679
            6   O1a O    16.2738  -15.7794
            7   C1y C    19.7571  -13.7679
            8   O1a O    20.9038  -15.7794
            9   C1a C    20.2355  -17.8461
            10  C1y C    18.5858  -13.0994
            11  O1a O    16.0764  -13.0258
            12  O1a O    20.9101  -13.0994
            13  O1a O    18.5858  -11.8386
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Down
            13    7  10 1
///
ENTRY       C03661                      Compound
NAME        1F-beta-D-Fructosylsucrose;
            beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl
            alpha-D-glucopyranoside
FORMULA     C18H32O16
MASS        504.169
REMARK      Same as: G02515
REACTION    R00015
ENZYME      2.4.1.99
DBLINKS     PubChem: 6439
            ChEBI: 16885
            PDB-CCD: DQR
            NIKKAJI: J196.187J
ATOM        34
            1   C1z C     4.2428  -10.4706
            2   O2x O     3.5603   -9.9841
            3   C1y C     3.9909  -11.2338
            4   C1b C     4.8169   -9.8895
            5   C1y C     2.8992  -10.4568
            6   C1y C     3.1650  -11.2338
            7   O1a O     4.4775  -11.9017
            8   O1a O     4.6038   -9.0987
            9   C1b C     2.1223  -10.2084
            10  O1a O     2.6853  -11.9094
            11  O1a O     1.6212  -10.8694
            12  O2a O     4.8731  -11.0030
            13  C1z C     5.8326  -12.0532
            14  O2a O     5.2626  -12.6412
            15  O2x O     6.4909  -11.5770
            16  C1y C     6.1025  -12.8302
            17  C1b C     5.0487  -11.8047
            18  C1y C     4.5484  -13.0469
            19  C1y C     7.1768  -12.0670
            20  C1y C     6.9250  -12.8302
            21  O1a O     5.6228  -13.5058
            22  O2x O     3.8307  -12.6412
            23  C1y C     4.5484  -13.8659
            24  C1b C     7.7510  -11.4791
            25  O1a O     7.4081  -13.5024
            26  C1y C     3.1199  -13.0469
            27  C1y C     3.8307  -14.2828
            28  O1a O     5.2626  -14.2828
            29  O1a O     8.5031  -11.8220
            30  C1b C     2.4168  -12.6412
            31  C1y C     3.1199  -13.8659
            32  O1a O     3.8307  -15.1019
            33  O1a O     1.7867  -13.1697
            34  O1a O     2.4168  -14.2828
BOND        36
            1     9  11 1
            2     5   6 1
            3     1  12 1 #Up
            4     1   2 1
            5     1   3 1
            6     1   4 1
            7     2   5 1
            8     3   6 1
            9     3   7 1 #Up
            10    4   8 1
            11    5   9 1 #Up
            12    6  10 1 #Down
            13   13  14 1 #Down
            14   13  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   18  14 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  12 1
            22   18  22 1
            23   18  23 1
            24   19  24 1 #Down
            25   20  25 1 #Up
            26   22  26 1
            27   23  27 1
            28   23  28 1 #Down
            29   24  29 1
            30   26  30 1 #Up
            31   26  31 1
            32   27  32 1 #Up
            33   30  33 1
            34   31  34 1 #Down
            35   19  20 1
            36   27  31 1
///
ENTRY       C03662                      Compound
NAME        2'-Hydroxypseudobaptigenin
FORMULA     C15H10O7
MASS        302.0427
REMARK
DBLINKS     PubChem: 6440
            NIKKAJI: J2.743.804K
ATOM        22
            1   C8y C    20.2762  -14.4436
            2   C8y C    19.0668  -15.1283
            3   C8y C    20.2826  -13.0615
            4   C8x C    21.4792  -15.1411
            5   O2x O    17.8381  -14.4245
            6   C8x C    19.0412  -16.5938
            7   C8y C    21.4792  -12.3576
            8   O1a O    19.0731  -12.3639
            9   C8y C    22.6886  -14.4564
            10  C8y C    16.6160  -15.1411
            11  C8y C    17.8446  -17.2527
            12  C8y C    22.6886  -13.0615
            13  O1a O    21.4792  -10.9690
            14  O1a O    23.8916  -15.1603
            15  C8y C    16.6160  -16.5489
            16  C8x C    15.3938  -14.4436
            17  O5x O    17.8446  -18.6479
            18  O1a O    23.8916  -12.3639
            19  C8x C    15.3938  -17.2592
            20  C8y C    14.1907  -15.1411
            21  C8x C    14.1907  -16.5489
            22  O1a O    12.9814  -14.4436
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   11  17 2
            17   12  18 1
            18   15  19 1
            19   16  20 2
            20   19  21 2
            21   20  22 1
            22    9  12 1
            23   11  15 1
            24   20  21 1
///
ENTRY       C03663                      Compound
NAME        2',4'-Dihydroxyacetophenone;
            2,4-Dihydroxyacetophenone;
            Resacetophenone
FORMULA     C8H8O3
MASS        152.0473
DBLINKS     CAS: 89-84-9
            PubChem: 6441
            ChEBI: 18414
            NIKKAJI: J4.309E
ATOM        11
            1   C8y C    17.7803  -13.7336
            2   C8x C    16.5708  -14.4248
            3   C8y C    18.9958  -14.4248
            4   C5a C    17.7738  -12.3387
            5   C8x C    16.5708  -15.8324
            6   C8x C    18.9958  -15.8324
            7   O5a O    16.5645  -11.6477
            8   C8y C    17.7803  -16.5491
            9   O1a O    20.1961  -13.7268
            10  C1a C    18.9856  -11.6317
            11  O1a O    17.7787  -17.9462
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     6   8 1
            9     3   9 1
            10    4  10 1
            11    8  11 1
///
ENTRY       C03664                      Compound
NAME        2,4-Dichlorophenoxyacetate;
            2,4-Dichlorophenoxyacetic acid;
            2,4-D
FORMULA     C8H6Cl2O3
MASS        219.9694
REMARK
COMMENT     synthetic auxin
REACTION    R05419 R05505
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
ENZYME      1.14.11.-       1.97.1.-
DBLINKS     CAS: 94-75-7
            PubChem: 6442
            ChEBI: 28854
            PDB-CCD: CFA
            3DMET: B00614
            NIKKAJI: J3.947K
ATOM        13
            1   C8y C    28.2119  -16.9417
            2   C8y C    29.4371  -17.6344
            3   C8x C    27.0060  -17.6344
            4   O2a O    28.2119  -15.5434
            5   C8x C    29.4371  -19.0455
            6   X   Cl   30.6302  -16.9352
            7   C8x C    27.0060  -19.0455
            8   C1b C    29.4179  -14.8442
            9   C8y C    28.2119  -19.7576
            10  C6a C    29.4114  -13.4459
            11  X   Cl   28.2119  -21.1559
            12  O6a O    30.6173  -12.7466
            13  O6a O    28.1991  -12.7531
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13    7   9 1
///
ENTRY       C03665                      Compound
NAME        2-Amino-2-methylpropanoate;
            2-Aminoisobutyric acid
FORMULA     C4H9NO2
MASS        103.0633
DBLINKS     CAS: 62-57-7
            PubChem: 6443
            ChEBI: 27971
            PDB-CCD: AIB
            NIKKAJI: J38.908K
ATOM        7
            1   C1d C    18.0438  -14.4962
            2   C6a C    19.1629  -15.1450
            3   C1a C    16.8413  -13.1828
            4   C1a C    16.9245  -15.5678
            5   N1a N    18.8079  -13.3592
            6   O6a O    19.1571  -16.5130
            7   O6a O    20.2822  -14.4962
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
///
ENTRY       C03666                      Compound
NAME        2-Carboxy-cis,cis-muconate
FORMULA     C7H6O6
MASS        186.0164
REACTION    R01506
ENZYME      1.13.11.28
DBLINKS     PubChem: 6444
            ChEBI: 17344
            3DMET: B00615
            NIKKAJI: J1.956.552A
ATOM        13
            1   C2c C    19.6229  -14.4067
            2   C2b C    18.4133  -15.1015
            3   C6a C    20.8326  -15.1015
            4   C6a C    19.6229  -13.0039
            5   C2b C    18.4133  -16.5041
            6   O6a O    20.8326  -16.6441
            7   O6a O    22.0422  -14.4001
            8   O6a O    20.8389  -12.3091
            9   O6a O    18.4069  -12.3091
            10  C2b C    17.1973  -17.2054
            11  C6a C    15.9877  -16.5041
            12  O6a O    15.9942  -15.1015
            13  O6a O    14.7780  -17.2054
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C03667                      Compound
NAME        2-Hydroxycarbonyl compound
FORMULA     C2H3O2R
COMMENT     generic compound in reaction hierarchy
REACTION    R03584 R03585
ENZYME      1.1.1.185
DBLINKS     PubChem: 6445
            ChEBI: 52501
ATOM        5
            1   C5a C    26.4558  -20.9988
            2   C1b C    27.6183  -21.6691
            3   O5a O    26.4558  -19.6578
            4   R   R    25.2995  -21.6691
            5   O1a O    27.6120  -23.0038
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
///
ENTRY       C03668                      Compound
NAME        2-Hydroxydicarboxylic acid
FORMULA     C3H4O5(CH2)n
DBLINKS     PubChem: 6446
ATOM        9
            1   C1c C     0.4931    0.1172
            2   C1b C    -0.3241   -0.2966
            3   C6a C     1.3172   -0.2966
            4   O1a O     0.4931    1.0345
            5   C6a C    -1.1035    0.1172
            6   O6a O     2.0310    0.1172
            7   O6a O     1.3414   -1.1207
            8   O6a O    -1.8172   -0.2966
            9   O6a O    -1.1035    0.9414
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
BRACKET     1    -0.7276   -0.5000   -0.7276    0.3483
            1     0.0621    0.3483    0.0621   -0.5000
            1  n
  ORIGINAL  1    2
  REPEAT    1
///
ENTRY       C03671                      Compound
NAME        2-Pyrone-4,6-dicarboxylate
FORMULA     C7H4O6
MASS        184.0008
REACTION    R03549 R04277 R04278 R04279 R04280
PATHWAY     ko00362  Benzoate degradation via hydroxylation
ENZYME      1.2.1.45        1.13.11.3       1.13.11.8       3.1.1.57
DBLINKS     PubChem: 6447
            ChEBI: 17872
            3DMET: B00616
            NIKKAJI: J1.089.989C
ATOM        13
            1   C8y C    19.0115  -13.7056
            2   C8x C    17.8065  -14.4041
            3   C8x C    20.2356  -14.4041
            4   C6a C    19.0115  -12.3148
            5   C8y C    17.8065  -15.8141
            6   C8y C    20.2356  -15.8141
            7   O6a O    20.2165  -11.6098
            8   O6a O    17.8002  -11.6161
            9   O7x O    19.0115  -16.5256
            10  C6a C    16.5952  -16.5065
            11  O6a O    21.4469  -16.5065
            12  O6a O    15.2502  -15.5913
            13  O6a O    16.5887  -17.8972
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11   10  12 1
            12   10  13 2
            13    6   9 1
///
ENTRY       C03672                      Compound
NAME        3-(4-Hydroxyphenyl)lactate;
            4-Hydroxyphenyllactate;
            p-Hydroxyphenyllactate;
            2-Hydroxy-3-(4-hydroxyphenyl)propanoate
FORMULA     C9H10O4
MASS        182.0579
REACTION    R03336 R03338 R08766
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00350  Tyrosine metabolism
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.222       1.1.1.237       4.2.1.-
DBLINKS     PubChem: 6448
            ChEBI: 17385
            3DMET: B04909
            NIKKAJI: J70.493H
ATOM        13
            1   C8x C    18.9700  -26.6000
            2   C8y C    18.9700  -28.0000
            3   C8x C    20.1824  -28.7000
            4   C8x C    21.3949  -28.0000
            5   C8y C    21.3949  -26.6000
            6   C8x C    20.1824  -25.9000
            7   O1a O    17.7576  -28.7000
            8   C1b C    22.6260  -25.8890
            9   C1c C    23.8312  -26.5847
            10  C6a C    25.0135  -25.9019
            11  O6a O    26.2075  -26.5912
            12  O6a O    25.0135  -24.5002
            13  O1a O    23.8316  -27.9996
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13    9  13 1
///
ENTRY       C03673                      Compound
NAME        3-(ADP)-2-phosphoglycerate
FORMULA     C13H20N5O16P3
MASS        595.0118
REACTION    R03969
ENZYME      3.1.3.28
DBLINKS     PubChem: 6449
            ChEBI: 18117
            NIKKAJI: J2.743.827J
ATOM        37
            1   N4y N     3.9517    1.1483
            2   C8y C     3.2207    1.3862
            3   C1y C     3.4621   -0.1345
            4   C8x C     4.3966    1.7690
            5   C8y C     3.2241    2.1517
            6   N5x N     2.5517    1.0000
            7   O2x O     2.7793    0.3621
            8   C1y C     3.2000   -0.9345
            9   N5x N     3.9552    2.3793
            10  C8y C     2.5586    2.5448
            11  C8x C     1.8793    1.4310
            12  C1y C     2.1000   -0.1345
            13  C1y C     2.3586   -0.9345
            14  O1a O     3.6966   -1.6207
            15  N5x N     1.8897    2.1586
            16  N1a N     2.5655    3.3069
            17  C1b C     1.2966    0.1241
            18  O1a O     1.8655   -1.6207
            19  O2b O     0.6724   -0.4414
            20  P1b P    -0.0931   -0.4414
            21  O2c O    -0.8586   -0.4414
            22  O1c O    -0.0931    0.3241
            23  O1c O    -0.0931   -1.2069
            24  P1b P    -1.7103   -0.4276
            25  O2b O    -2.5448   -0.4276
            26  O1c O    -1.6965    0.3793
            27  O1c O    -1.7207   -1.2276
            28  C1b C    -3.3000    0.0069
            29  C1c C    -4.0517   -0.4276
            30  O2b O    -4.0517   -1.2931
            31  C6a C    -4.8035    0.0069
            32  P1b P    -4.0621   -2.1034
            33  O6a O    -5.5552   -0.4276
            34  O6a O    -4.8035    0.8759
            35  O1c O    -4.9000   -2.1000
            36  O1c O    -3.2138   -2.1172
            37  O1c O    -4.0724   -2.9035
BOND        39
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 2
            34   32  35 1
            35   32  36 1
            36   32  37 2
            37    5   9 1
            38   11  15 1
            39   12  13 1
///
ENTRY       C03674                      Compound
NAME        3-Carbamoyloxymethylcephem
FORMULA     C10H9N3O6SR2
REACTION    R04281
ENZYME      2.1.3.7
DBLINKS     PubChem: 6450
            ChEBI: 28084
ATOM        22
            1   N1y N     5.4583   -3.8541
            2   C1y C     5.4652   -3.0328
            3   C5x C     4.6369   -3.8610
            4   C2y C     6.1728   -4.2755
            5   C1z C     4.6369   -3.0328
            6   S2x S     6.1832   -2.6259
            7   O5x O     4.0500   -4.4480
            8   C2y C     6.8907   -3.8644
            9   C6a C     6.1694   -5.1039
            10  N1b N     4.0466   -2.4424
            11  C1x C     6.8942   -3.0397
            12  O6a O     5.4480   -5.5142
            13  O6a O     6.8838   -5.5177
            14  C5a C     3.2458   -2.6603
            15  R   R     2.6630   -2.0734
            16  O5a O     3.0320   -3.4610
            17  R   R     4.6291   -2.2000
            18  C1b C     7.6073   -4.2846
            19  O7a O     8.3280   -3.8714
            20  C7a C     9.0413   -4.2861
            21  N1a N     9.7570   -3.8757
            22  O6a O     9.0388   -5.1111
BOND        23
            1     2   6 1
            2     3   7 2
            3     4   8 2
            4     4   9 1
            5     5  10 1
            6     6  11 1
            7     9  12 1
            8     9  13 2
            9    10  14 1
            10   14  15 1
            11   14  16 2
            12    3   5 1
            13    8  11 1
            14    5  17 1 #Down
            15    1   2 1
            16    8  18 1
            17    1   3 1
            18   18  19 1
            19   19  20 1
            20    1   4 1
            21   20  21 1
            22    2   5 1
            23   20  22 2
///
ENTRY       C03676                      Compound
NAME        3-Hydroxy-cis,cis-muconate
FORMULA     C6H6O5
MASS        158.0215
REACTION    R03892 R04061
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko01100  Metabolic pathways
ENZYME      1.13.11.37
DBLINKS     PubChem: 6451
            ChEBI: 17419
            3DMET: B00617
            NIKKAJI: J2.366.163B
ATOM        11
            1   C2c C    18.3794  -14.0571
            2   C2b C    18.3794  -15.4603
            3   C2b C    19.5896  -13.3554
            4   O1a O    17.1692  -13.2154
            5   C2b C    17.1692  -16.1555
            6   C6a C    20.8061  -14.0571
            7   C6a C    15.9527  -15.4603
            8   O6a O    20.7997  -15.7340
            9   O6a O    22.0163  -13.3554
            10  O6a O    14.7425  -16.1620
            11  O6a O    15.9592  -14.1271
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    7  11 2
///
ENTRY       C03677                      Compound
NAME        4,21-Dehydrogeissoschizine
FORMULA     C21H23N2O3
MASS        351.1709
REMARK
REACTION    R03860 R05824 R05846 R05852 R05873
PATHWAY     ko00901  Indole alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.36
DBLINKS     CAS: 73385-56-5
            PubChem: 6452
            ChEBI: 17294
            3DMET: B01684
            NIKKAJI: J82.188H
ATOM        26
            1   C1y C    30.0242  -15.2100
            2   C1x C    31.2204  -13.1464
            3   C1x C    30.0359  -12.4549
            4   C8y C    28.8325  -14.5090
            5   C8y C    28.8444  -13.0647
            6   N4x N    27.6441  -15.2001
            7   C8y C    26.4538  -14.4885
            8   C8y C    26.4724  -13.1183
            9   C8x C    25.2985  -12.4241
            10  C8x C    24.1062  -13.0862
            11  C8x C    24.0878  -14.4564
            12  C8x C    25.2615  -15.1648
            13  C1x C    30.0171  -16.6119
            14  C1y C    31.2285  -17.3154
            15  C2c C    31.2216  -18.7173
            16  C2y C    32.4472  -16.6241
            17  C2b C    33.6515  -17.3276
            18  C7a C    30.0031  -19.4157
            19  C2b C    32.4330  -19.4279
            20  O1a O    32.4261  -20.8299
            21  O7a O    29.9960  -20.8175
            22  O6a O    28.7915  -18.7051
            23  C2x C    32.4541  -15.2221
            24  C1a C    33.6446  -18.7294
            25  N2y N    31.2427  -14.5117 #+
            26  C1a C    28.7774  -21.5089
BOND        29
            1    11  12 2
            2    12   7 1
            3     1  13 1
            4     4   5 2
            5    13  14 1
            6     1  25 1
            7    14  15 1
            8    25   2 1
            9    14  16 1
            10    7   6 1
            11   16  17 2
            12    6   4 1
            13   15  18 1
            14    5   8 1
            15   15  19 2
            16    5   3 1
            17   19  20 1
            18    2   3 1
            19   18  21 1
            20   18  22 2
            21    1   4 1
            22   16  23 1
            23    7   8 2
            24    8   9 1
            25   17  24 1
            26    9  10 2
            27   23  25 2
            28   10  11 1
            29   21  26 1
///
ENTRY       C03678                      Compound
NAME        4-Amino-3-hydroxybutanoate;
            4-Amino-3-hydroxybutanoic acid;
            gamma-Amino-beta-hydroxybutyric acid;
            GABOB
FORMULA     C4H9NO3
MASS        119.0582
REMARK      Same as: D00174
REACTION    R04135
ENZYME      4.1.1.16
DBLINKS     CAS: 352-21-6
            PubChem: 6453
            ChEBI: 16080
            3DMET: B00618
            NIKKAJI: J5.691J
ATOM        8
            1   C1c C    17.7899  -15.1402
            2   C1b C    19.0073  -15.8359
            3   C1b C    16.5789  -15.8359
            4   O1a O    17.7899  -13.7361
            5   C6a C    20.2183  -15.1402
            6   N1a N    15.3679  -15.1402
            7   O6a O    21.4293  -15.8422
            8   O6a O    20.2119  -13.7361
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
///
ENTRY       C03679                      Compound
NAME        4-Chlorophenylacetonitrile;
            4-Chlorobenzyl cyanide
FORMULA     C8H6ClN
MASS        151.0189
REACTION    R04140
ENZYME      3.5.5.5
DBLINKS     CAS: 140-53-4
            PubChem: 6454
            ChEBI: 17346
            3DMET: B00619
            NIKKAJI: J38.178K
ATOM        10
            1   C8y C    17.8347  -14.0657
            2   C8x C    16.6303  -14.7641
            3   C8x C    19.0586  -14.7641
            4   C1b C    17.8347  -12.6690
            5   C8x C    16.6303  -16.1673
            6   C8x C    19.0586  -16.1673
            7   C3b C    19.0393  -11.9706
            8   C8y C    17.8347  -16.8849
            9   N3a N    20.2438  -11.2723
            10  X   Cl   17.8347  -18.2750
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 3
            9     8  10 1
            10    6   8 1
///
ENTRY       C03680                      Compound
NAME        4-Imidazolone-5-propanoate;
            4-Imidazolone-5-propionic acid;
            4,5-Dihydro-4-oxo-5-imidazolepropanoate
FORMULA     C6H8N2O3
MASS        156.0535
REACTION    R00069 R02288 R02914 R04282 R04283
PATHWAY     ko00340  Histidine metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.13.-       1.17.3.2        3.5.2.7         4.2.1.49
DBLINKS     PubChem: 6455
            ChEBI: 27384
            3DMET: B00620
            NIKKAJI: J38.565D
ATOM        11
            1   C1y C    17.2652  -14.4740
            2   C5x C    16.1297  -15.1263
            3   N1x N    17.2652  -13.1574
            4   C1b C    18.4007  -15.1263
            5   N2x N    14.9943  -14.4740
            6   O5x O    16.1237  -16.5831
            7   C2x C    14.9943  -13.1574
            8   C1b C    19.5422  -14.4740
            9   C6a C    20.6777  -15.1263
            10  O6a O    20.6777  -16.5831
            11  O6a O    21.8133  -14.4740
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    5   7 2
///
ENTRY       C03681                      Compound
NAME        5alpha-Pregnane-3,20-dione;
            5alpha-Dihydroprogesterone
FORMULA     C21H32O2
MASS        316.2402
REACTION    R02208 R07138 R08957 R08958
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.149       1.1.1.213       1.1.1.278       1.3.1.30
DBLINKS     CAS: 566-65-4
            PubChem: 6456
            ChEBI: 28952
            3DMET: B01685
            NIKKAJI: J6.519F
ATOM        23
            1   C1y C    18.3369  -15.1379
            2   C1y C    19.5286  -15.8271
            3   C1z C    17.1512  -15.8332
            4   C1x C    18.3244  -13.7599
            5   C1y C    20.7268  -15.1255
            6   C1x C    19.5349  -17.2051
            7   C1y C    17.1512  -17.1988
            8   C1x C    15.9654  -15.1567
            9   C1a C    17.1388  -14.3461
            10  C1x C    19.5225  -13.0583
            11  C1z C    20.7330  -13.7474
            12  C1x C    23.1230  -15.1379
            13  C1x C    18.3430  -17.8880
            14  C1x C    15.9654  -17.8880
            15  C1x C    14.7985  -15.8332
            16  C1y C    21.9249  -13.0583
            17  C1a C    20.6975  -12.3755
            18  C1x C    23.1230  -13.7537
            19  C5x C    14.7985  -17.1988
            20  C5a C    21.8797  -11.7051
            21  O5x O    13.6251  -17.8694
            22  C1a C    23.0591  -11.0534
            23  O5a O    20.7188  -11.0161
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 2
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 1
///
ENTRY       C03682                      Compound
NAME        6-Acetamido-3-oxohexanoate
FORMULA     C8H13NO4
MASS        187.0845
REACTION    R04028
ENZYME      2.6.1.65
DBLINKS     PubChem: 6457
            ChEBI: 2165
            3DMET: B00621
            NIKKAJI: J2.743.890C
ATOM        13
            1   C1b C    19.2921  -15.1004
            2   C5a C    20.4714  -14.4168
            3   C1b C    18.1066  -14.4168
            4   C1b C    21.6508  -15.1004
            5   O5a O    20.4714  -13.0556
            6   C1b C    16.9273  -15.1004
            7   C6a C    22.8363  -14.4168
            8   N1b N    15.4876  -14.3468
            9   O6a O    24.0156  -15.1068
            10  O6a O    22.8301  -13.0556
            11  C5a C    14.3020  -15.1004
            12  C1a C    14.3020  -16.6078
            13  O5a O    13.1227  -14.4168
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C03683                      Compound
NAME        6-Demethylsterigmatocystin
FORMULA     C17H10O6
MASS        310.0477
REMARK
REACTION    R03112
ENZYME      2.1.1.109
DBLINKS     PubChem: 6458
            ChEBI: 18236
            LIPIDMAPS: LMPK10000002
            3DMET: B00622
            NIKKAJI: J75.542G
ATOM        23
            1   C8y C    18.9729  -15.1256
            2   C8y C    17.8249  -15.8095
            3   C8y C    20.1391  -15.7852
            4   O2x O    18.9760  -13.8678
            5   C1y C    15.5289  -15.8339
            6   C8y C    17.8371  -17.1407
            7   C8y C    21.2931  -15.0889
            8   C8y C    20.1574  -17.1223
            9   C8y C    20.1025  -13.0924
            10  C1y C    15.5411  -17.1652
            11  C2x C    13.2331  -15.7883
            12  O2x O    16.6953  -17.8184
            13  C8x C    19.0033  -17.7940
            14  C8y C    21.2871  -13.7456
            15  O5x O    22.4533  -15.7424
            16  O1a O    21.3176  -17.7757
            17  C8x C    20.1147  -11.7489
            18  O2x O    14.3933  -17.8368
            19  C2x C    13.2453  -17.1834
            20  C8y C    22.3833  -13.0435
            21  C8x C    21.2320  -11.0284
            22  C8x C    22.4349  -11.6818
            23  O1a O    23.5435  -13.6845
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 2
            19   14  20 1
            20   17  21 2
            21   20  22 2
            22   20  23 1
            23    8  13 2
            24    9  14 2
            25   10  12 1
            26   18  19 1
            27   21  22 1
///
ENTRY       C03684                      Compound
NAME        6-Pyruvoyltetrahydropterin;
            6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterin;
            6-Pyruvoyl-5,6,7,8-tetrahydropterin
FORMULA     C9H11N5O3
MASS        237.0862
REACTION    R03984 R04285 R04286 R08208
PATHWAY     ko00790  Folate biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.153       1.1.1.220       1.5.4.1         4.2.3.12
DBLINKS     PubChem: 6459
            ChEBI: 17804
            3DMET: B04910
            NIKKAJI: J413.614D
ATOM        17
            1   C8y C    -0.6345    0.6621
            2   C8y C    -0.6345   -0.1690
            3   N1x N     0.0828    1.0793
            4   N5x N    -1.3517    1.0690
            5   N1x N     0.0897   -0.5862
            6   C8y C    -1.3517   -0.5897
            7   C1x C     0.8069    0.6655
            8   C8y C    -2.0655    0.6621
            9   C1y C     0.8103   -0.1759
            10  N4x N    -2.0655   -0.1690
            11  O5x O    -1.3552   -1.4103
            12  N1a N    -2.7793    1.0690
            13  C5a C     1.5241   -0.5862
            14  C5a C     2.2345   -0.1759
            15  O5a O     1.5241   -1.4069
            16  C1a C     2.9414   -0.5862
            17  O5a O     2.2345    0.6448
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 2
            17    7   9 1
            18    8  10 1
///
ENTRY       C03685                      Compound
NAME        7-Methyl-3-oxooctanoyl-CoA
FORMULA     C30H50N7O18P3S
MASS        921.2146
DBLINKS     PubChem: 6460
            ChEBI: 15506
            NIKKAJI: J2.744.797J
ATOM        59
            1   N4y N    -0.1276    2.3897
            2   C1y C    -0.3862    1.3069
            3   C8y C    -1.2138    2.3897
            4   C8x C    -0.1241    3.0172
            5   O2x O    -0.9000    1.6793
            6   C1y C    -0.5724    0.7207
            7   C8y C    -1.2138    3.0172
            8   N5x N    -1.7621    2.0690
            9   N5x N    -0.6690    3.3345
            10  C1y C    -1.4069    1.3172
            11  C1y C    -1.2103    0.7207
            12  O1a O    -0.2069    0.2172
            13  C8y C    -1.7621    3.3276
            14  C8x C    -2.3000    2.3897
            15  C1b C    -1.9897    1.5000
            16  O2b O    -1.5276    0.2759
            17  N5x N    -2.3000    3.0172
            18  N1a N    -1.7621    3.9517
            19  O2b O    -2.8414    1.0966
            20  P1b P    -2.1897    0.2793
            21  P1b P    -3.8345    1.0862
            22  O1c O    -2.1414    0.8724
            23  O1c O    -2.8000    0.2655
            24  O1c O    -2.1966   -0.3448
            25  O2c O    -3.8345   -0.2310
            26  O1c O    -3.8310    1.7138
            27  O1c O    -4.4586    1.0966
            28  P1b P    -3.8310   -1.5000
            29  O2b O    -3.1828   -1.4897
            30  O1c O    -3.8414   -2.2379
            31  O1c O    -4.4552   -1.4897
            32  C1b C    -2.6448   -1.1793
            33  C1d C    -2.1069   -1.4897
            34  C1c C    -1.3448   -1.1724
            35  C1a C    -2.1207   -2.0448
            36  C1a C    -2.1207   -0.7966
            37  C5a C    -0.8069   -1.4828
            38  O1a O    -1.3448   -0.5483
            39  N1b N    -0.2690   -1.1724
            40  O5a O    -0.8069   -2.1069
            41  C1b C     0.2724   -1.4828
            42  C1b C     0.8103   -1.1724
            43  C5a C     1.3483   -1.4828
            44  N1b N     1.8897   -1.1724
            45  O5a O     1.3483   -2.1034
            46  C1b C     2.4276   -1.4828
            47  C1b C     2.9655   -1.1724
            48  S2a S     3.5034   -1.4828
            49  C5a C     4.0414   -1.1690
            50  C1b C     4.5828   -1.4828
            51  O5a O     4.0310   -0.5138
            52  C5a C     5.1207   -1.1690
            53  C1b C     5.6586   -1.4828
            54  O5a O     5.1207   -0.5483
            55  C1b C     6.2000   -1.1690
            56  C1b C     6.7379   -1.4828
            57  C1c C     7.2759   -1.1690
            58  C1a C     7.8172   -1.4828
            59  C1a C     7.2759   -0.5483
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   57  59 1
            59    7   9 1
            60   10  11 1
            61   14  17 1
///
ENTRY       C03686                      Compound
NAME        8-O-Methylsterigmatocystin;
            O-Methylsterigmatocystin
FORMULA     C19H14O6
MASS        338.079
REMARK
REACTION    R03111
ENZYME      2.1.1.110
DBLINKS     CAS: 17878-69-2
            PubChem: 6461
            ChEBI: 18171
            LIPIDMAPS: LMPK10000003
            KNApSAcK: C00023634
            3DMET: B00623
            NIKKAJI: J86.123E
ATOM        25
            1   C8y C    16.6605  -14.4156
            2   C8y C    17.3379  -14.0086
            3   C8y C    16.6674  -15.2008
            4   C1y C    15.3014  -14.4294
            5   C8y C    18.0299  -14.3984
            6   O2x O    17.3835  -13.2650
            7   C8x C    17.3552  -15.5905
            8   O2x O    15.9892  -15.6043
            9   C1y C    15.3083  -15.2152
            10  C2x C    13.9424  -14.4432
            11  C8y C    18.0402  -15.1904
            12  C8y C    18.7108  -13.9879
            13  C8y C    18.0051  -12.8061
            14  O2x O    14.6309  -15.6147
            15  C2x C    13.9492  -15.2290
            16  O2a O    18.7246  -15.5802
            17  C8y C    18.7073  -13.1960
            18  O5x O    19.3993  -14.3736
            19  C8x C    18.0120  -12.0142
            20  C1a C    18.7315  -16.3618
            21  C8y C    19.3993  -12.7751
            22  C8x C    18.6797  -11.5865
            23  C8x C    19.3848  -11.9721
            24  O2a O    20.0836  -13.1573
            25  C1a C    20.7568  -12.7561
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    9  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 2
            22   21  23 2
            23   21  24 1
            24    7  11 2
            25    8   9 1
            26   13  17 2
            27   14  15 1
            28   22  23 1
            29   24  25 1
///
ENTRY       C03687                      Compound
NAME        Alkane-alpha,omega-diamine
FORMULA     H4N2(CH2)n
COMMENT     generic compound in reaction hierarchy
REACTION    R03910
ENZYME      2.3.1.57
DBLINKS     PubChem: 6462
            ChEBI: 35411
ATOM        3
            1   C1b C     0.0000    0.1862
            2   N1a N    -0.9931   -0.1448
            3   N1a N     1.0483   -0.1724
BOND        2
            1     1   2 1
            2     1   3 1
BRACKET     1    -0.3966   -0.3759   -0.3966    0.4448
            1     0.3655    0.4448    0.3655   -0.3862
            1  n
  ORIGINAL  1    1
  REPEAT    1
///
ENTRY       C03688                      Compound
NAME        Apo-[acyl-carrier-protein]
REACTION    R01623 R01625
PATHWAY     ko00770  Pantothenate and CoA biosynthesis
ENZYME      2.7.8.7         3.1.4.14
DBLINKS     PubChem: 6463
            ChEBI: 16139
///
ENTRY       C03690                      Compound
NAME        Bis(2-ethylhexyl)phthalate;
            Dioctyl phthalate;
            DEHP
FORMULA     C24H38O4
MASS        390.277
REMARK
REACTION    R04202
ENZYME      3.1.1.60
DBLINKS     CAS: 117-81-7
            PubChem: 6464
            ChEBI: 17747
            NIKKAJI: J2.909B
ATOM        28
            1   C8x C     9.9400  -17.7800
            2   C8x C     9.9400  -19.1800
            3   C8x C    11.1524  -19.8800
            4   C8y C    12.3649  -19.1800
            5   C8y C    12.3649  -17.7800
            6   C8x C    11.1524  -17.0800
            7   C7a C    13.6024  -17.0800
            8   O7a O    13.6086  -15.6803
            9   O6a O    14.7934  -17.7783
            10  C1b C    14.8025  -14.9977
            11  C1c C    15.9800  -15.6842
            12  C1b C    17.1820  -14.9969
            13  C1b C    18.3603  -15.6837
            14  C1b C    19.5618  -14.9965
            15  C1b C    15.9741  -17.0799
            16  C1a C    17.1865  -17.7799
            17  C1a C    20.7404  -15.6834
            18  C7a C    13.5960  -19.8910
            19  O6a O    14.8012  -19.1953
            20  O7a O    13.5957  -21.2799
            21  C1b C    14.7962  -21.9734
            22  C1c C    15.9862  -21.2866
            23  C1b C    17.1760  -21.9738
            24  C1b C    18.3663  -21.2868
            25  C1b C    15.9866  -19.8803
            26  C1a C    17.1792  -19.1919
            27  C1b C    19.5559  -21.9740
            28  C1a C    20.7464  -21.2868
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   11  15 1
            16   15  16 1
            17   14  17 1
            18    4  18 1
            19   18  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   22  25 1
            26   25  26 1
            27   24  27 1
            28   27  28 1
///
ENTRY       C03691                      Compound
NAME        CMP-N-glycoloylneuraminate;
            CMP-N-glycolylneuraminate;
            CMP-NeuNGc
FORMULA     C20H31N4O17P
MASS        630.1422
REACTION    R01115 R04215 R04289
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.14.18.2       2.7.7.43
DBLINKS     PubChem: 6465
            ChEBI: 18098
            3DMET: B01686
            NIKKAJI: J891.254H
ATOM        42
            1   C1z C    15.6017  -14.7193
            2   O2x O    14.4467  -14.0505
            3   C1x C    15.6017  -16.0483
            4   O2b O    17.7212  -16.3121
            5   C6a C    16.7432  -14.0505
            6   C1y C    13.2935  -14.7193
            7   C1y C    14.4467  -16.7344
            8   P1b P    19.0574  -16.3121
            9   O6a O    16.7372  -12.7274
            10  O6a O    17.8852  -14.7193
            11  C1y C    13.2935  -16.0483
            12  O1a O    14.4526  -18.0519
            13  O2b O    20.3749  -16.3121
            14  O1c O    19.0574  -17.6367
            15  O1c O    19.0574  -14.9820
            16  C1b C    21.7053  -16.3121
            17  C1y C    22.9645  -16.7053
            18  O2x O    24.0367  -15.9250
            19  C1y C    23.3866  -17.9647
            20  C1y C    25.1261  -16.7227
            21  C1y C    24.7344  -17.9647
            22  O1a O    22.6250  -18.9726
            23  N4y N    25.9704  -14.5017
            24  O1a O    25.5133  -18.9609
            25  C8y C    24.8098  -13.8285
            26  C8x C    27.1298  -13.8518
            27  N5x N    24.7458  -12.4983
            28  O5x O    23.6680  -14.4841
            29  C8x C    27.1298  -12.5041
            30  C8y C    25.9762  -11.8307
            31  N1a N    25.9762  -10.5062
            32  C1c C    12.0815  -13.9986
            33  C1c C    12.0864  -12.6066
            34  C1b C    10.8834  -11.9066
            35  O1a O    10.8182  -10.5146
            36  N1b N    12.0785  -16.7392
            37  O1a O    13.2846  -11.9149
            38  O1a O    10.8661  -14.6871
            39  C5a C    12.0782  -18.1322
            40  O5a O    13.2846  -18.8282
            41  C1b C    10.8728  -18.8282
            42  O1a O     9.6383  -18.1155
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Down
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15   13  16 1
            16   17  16 1 #Up
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1 #Down
            22   20  23 1 #Up
            23   21  24 1 #Down
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 2
            29   27  30 2
            30   30  31 1
            31    7  11 1
            32   20  21 1
            33   29  30 1
            34    6  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   11  36 1 #Up
            39   33  37 1 #Up
            40   32  38 1 #Down
            41   36  39 1
            42   39  40 2
            43   39  41 1
            44   41  42 1
///
ENTRY       C03692                      Compound
NAME        1,2-Diacyl-3-beta-D-galactosyl-sn-glycerol;
            D-Galactosyldiacylglycerol;
            3-beta-D-Galactosyl-1,2-diacylglycerol;
            Monogalactosyldiglyceride;
            Monogalactosyl-diacylglycerol;
            MGDG;
            Galbeta1->3acyl2Gro;
            3-(beta-D-Galactosyl)-1,2-diacyl-sn-glycerol
FORMULA     C11H16O10R2
REMARK
REACTION    R02691 R03467 R03468 R04469 R04470 R04471 R04472 R04473
            R04474
PATHWAY     ko00561  Glycerolipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.134       2.3.1.141       2.4.1.46        2.4.1.184
            2.4.1.241       2.4.99.5        3.1.1.26        3.2.1.22
DBLINKS     PubChem: 6466
            ChEBI: 17615
            LIPIDMAPS: LMGL0501AA00
ATOM        23
            1   C1y C    25.2920  -21.0081
            2   O2x O    24.0679  -20.3123
            3   C1y C    25.2920  -22.4129
            4   O2a O    26.5099  -20.3123
            5   C1y C    22.8566  -21.0081
            6   C1y C    24.0679  -23.1151
            7   O1a O    26.5099  -23.1151
            8   C1b C    27.7276  -19.6230
            9   C1y C    22.8566  -22.4129
            10  C1b C    21.6518  -20.3123
            11  O1a O    24.0679  -24.5132
            12  C1c C    28.9325  -20.3381
            13  O1a O    21.6518  -23.1151
            14  O1a O    20.5820  -21.2144
            15  C1b C    30.1566  -19.6551
            16  O7a O    28.8819  -21.7427
            17  O7a O    31.3615  -20.3704
            18  C7a C    30.0543  -22.4579
            19  C7a C    32.5858  -19.6872
            20  O6a O    30.0285  -23.8562
            21  R   R    31.2722  -21.7684
            22  O6a O    33.7842  -20.4025
            23  R   R    32.5987  -18.2827
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22   19  23 1
            23    6   9 1
///
ENTRY       C03693                      Compound
NAME        D-Mannose 1,6-bisphosphate
FORMULA     C6H14O12P2
MASS        339.996
ENZYME      5.4.2.8 (C)
DBLINKS     PubChem: 6467
            NIKKAJI: J2.744.831C
ATOM        20
            1   P1b P    31.5654  -19.9591
            2   O2b O    30.1653  -19.9654
            3   O1c O    32.9718  -19.9591
            4   O1c O    31.5654  -18.5590
            5   O1c O    31.5654  -21.3655
            6   C1y C    28.9460  -20.6622
            7   C1y C    28.9460  -22.0686
            8   O2x O    27.7267  -19.9654
            9   C1y C    27.7267  -22.7719
            10  O1a O    30.1653  -22.7719
            11  C1y C    26.5074  -20.6622
            12  C1y C    26.5074  -22.0686
            13  O1a O    27.7267  -24.1720
            14  C1b C    25.3074  -19.9654
            15  O1a O    25.3775  -22.7719
            16  O2b O    24.2236  -20.8622
            17  P1b P    22.8171  -20.8622
            18  O1c O    21.4171  -20.8688
            19  O1c O    22.8171  -19.4622
            20  O1c O    22.8235  -22.2686
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   11  14 1 #Up
            14   12  15 1 #Down
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   11  12 1
///
ENTRY       C03701                      Compound
NAME        Glycosyl-N-acylsphingosine
FORMULA     C25H46NO8R
REACTION    R01501
ENZYME      3.2.1.62
DBLINKS     PubChem: 6471
ATOM        35
            1   C1y C    -2.8552   -0.0690
            2   O2x O    -3.3931    0.2414
            3   O2a O    -2.3172    0.2414
            4   C1y C    -2.8552   -0.6897
            5   C1y C    -3.9310   -0.0690
            6   C1b C    -1.7793    0.5517
            7   C1y C    -3.3931   -1.0000
            8   O1a O    -2.3172   -1.0000
            9   C1y C    -3.9310   -0.6897
            10  C1b C    -4.4621    0.2414
            11  C1c C    -1.2448    0.2414
            12  O1a O    -3.3931   -1.6172
            13  O1a O    -4.4621   -1.0000
            14  O1a O    -4.9345   -0.1586
            15  C1c C    -0.7034    0.5517
            16  N1b N    -1.2448   -0.3759
            17  C2b C    -0.1690    0.2414
            18  O1a O    -0.7034    1.1724
            19  C5a C    -1.7793   -0.6862
            20  C2b C     0.3690    0.5517
            21  O5a O    -1.7793   -1.3069
            22  R   R    -2.3172   -0.3759
            23  C1b C     0.9034    0.2414
            24  C1b C     1.4414    0.5517
            25  C1b C     1.9759    0.2414
            26  C1b C     2.5138    0.5517
            27  C1b C     3.0483    0.2414
            28  C1b C     3.5862    0.5517
            29  C1b C     4.1241    0.2414
            30  C1b C     4.6586    0.5517
            31  C1b C     5.1966    0.2414
            32  C1b C     5.7310    0.5517
            33  C1b C     6.2690    0.2414
            34  C1b C     6.8035    0.5517
            35  C1a C     7.3414    0.2414
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35    7   9 1
///
ENTRY       C03702                      Compound
NAME        Histone N6-methyl-L-lysine
FORMULA     C8H15N3O2R2
REACTION    R03938
ENZYME      2.1.1.43
DBLINKS     PubChem: 6472
ATOM        15
            1   C1c C    25.3452  -22.0389
            2   C5a C    24.1347  -22.7406
            3   N1b N    25.3452  -20.6413
            4   C1b C    26.5555  -22.7406
            5   N1b N    22.9182  -22.0389
            6   O5a O    24.1347  -24.1383
            7   C5a C    24.1347  -19.9396
            8   C1b C    27.7660  -22.0389
            9   R   R    21.7077  -22.7406
            10  O5a O    22.9182  -20.6413
            11  R   R    24.1347  -18.5419
            12  C1b C    28.9765  -22.7406
            13  C1b C    30.1929  -22.0389
            14  N1b N    31.4033  -22.7406
            15  C1a C    32.6158  -22.0406
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
///
ENTRY       C03703                      Compound
NAME        L-5-Carboxymethylhydantoin
FORMULA     C5H6N2O4
MASS        158.0328
REACTION    R02284
ENZYME      3.5.2.4
DBLINKS     PubChem: 6473
            ChEBI: 16342
            NIKKAJI: J734.338H
ATOM        11
            1   C1y C    18.4246  -15.5863
            2   N1x N    19.5544  -16.2388
            3   C5x C    18.4246  -14.2691
            4   C1b C    17.2887  -16.2388
            5   C5x C    20.6964  -15.5863
            6   N1x N    20.6964  -14.2691
            7   O5x O    17.5002  -13.3385
            8   C6a C    16.1527  -15.5803
            9   O5x O    21.8323  -16.2388
            10  O6a O    16.1589  -14.2691
            11  O6a O    15.0108  -16.2388
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10    8  11 2
            11    5   6 1
///
ENTRY       C03706                      Compound
NAME        Lysosomal-enzyme D-mannose
FORMULA     C6H11O6R
REACTION    R04291
ENZYME      2.7.8.17
DBLINKS     PubChem: 6474
ATOM        13
            1   O1a O    22.9555  -18.0856
            2   C1b C    24.2917  -17.2941
            3   C1y C    25.4884  -17.9780
            4   C1y C    25.4884  -19.3710
            5   O2x O    26.6790  -17.2941
            6   C1y C    26.6790  -20.0740
            7   O1a O    24.2917  -20.0549
            8   C1y C    27.8884  -17.9780
            9   C1y C    27.8884  -19.3710
            10  O1a O    26.6790  -21.4544
            11  O2a O    29.0789  -17.2876
            12  O1a O    29.0854  -20.0613
            13  R   R    30.4789  -17.2876
BOND        13
            1     1   2 1
            2     3   2 1 #Up
            3     3   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1
            8     6   9 1
            9     6  10 1 #Up
            10    8  11 1 #Down
            11    9  12 1 #Up
            12    8   9 1
            13   11  13 1
///
ENTRY       C03707                      Compound
NAME        Monoterpenol acetate ester
FORMULA     C2H3O2R
COMMENT     R=monoterpenyl group
            generic compound in reaction hierarchy
REACTION    R03017
ENZYME      2.3.1.69
DBLINKS     PubChem: 6475
ATOM        5
            1   R   R    15.8200  -21.2800
            2   O7a O    17.0324  -20.5800
            3   C7a C    18.2449  -21.2800
            4   C1a C    19.4573  -20.5800
            5   O6a O    18.2449  -22.6800
BOND        4
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
///
ENTRY       C03708                      Compound
NAME        N-Acetyl-O-acetylneuraminate
COMMENT     generic compound in reaction hierarchy
            N-Acetyl-4-O-acetylneuraminate [CPD:C04015]
            N-Acetyl-7-O-acetylneuraminate [CPD:C04016]
            N-Acetyl-9-O-acetylneuraminate [CPD:C04017]
REACTION    R01810
ENZYME      3.1.1.53
DBLINKS     PubChem: 6476
///
ENTRY       C03709                      Compound
NAME        N-Adenylyl-L-phenylalanine
FORMULA     C19H23N6O8P
MASS        494.1315
REACTION    R00687
ENZYME      2.7.7.54
DBLINKS     PubChem: 6477
            ChEBI: 17648
            NIKKAJI: J1.354.117E
ATOM        34
            1   N4y N    23.9678  -14.2940
            2   C8y C    22.6670  -13.8834
            3   C1y C    22.7603  -16.6218
            4   C8x C    24.7643  -13.2049
            5   C8y C    22.6670  -12.5140
            6   N5x N    21.4783  -14.5741
            7   O2x O    21.6588  -15.8376
            8   C1y C    22.3434  -17.9163
            9   N5x N    23.9678  -12.0907
            10  C8y C    21.4783  -11.8357
            11  C8x C    20.3082  -13.8834
            12  C1y C    20.5695  -16.6218
            13  C1y C    20.9803  -17.9163
            14  O1a O    23.1399  -18.8717
            15  N5x N    20.3082  -12.5140
            16  N1a N    21.4720  -10.4788
            17  C1b C    19.2875  -16.1985
            18  O1a O    20.1836  -18.8717
            19  O2b O    18.0675  -14.9725
            20  P1b P    16.7108  -14.9725
            21  N1b N    16.7169  -13.6218
            22  O1c O    15.3602  -14.9663
            23  O1c O    16.7108  -16.3231
            24  C1c C    16.7169  -12.2712
            25  C1b C    15.6652  -11.3751
            26  C6a C    17.9991  -11.7469
            27  C8y C    14.4951  -12.0660
            28  O6a O    18.0177  -10.5208
            29  O6a O    19.0945  -12.5375
            30  C8x C    14.4951  -13.4228
            31  C8x C    13.3313  -11.3751
            32  C8x C    13.3313  -14.1074
            33  C8x C    12.1362  -12.0660
            34  C8x C    12.1362  -13.4228
BOND        37
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   24  21 1 #Up
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   27  31 2
            31   30  32 2
            32   31  33 1
            33   32  34 1
            34    5   9 1
            35   11  15 1
            36   12  13 1
            37   33  34 2
///
ENTRY       C03710                      Compound
NAME        N-Benzyloxycarbonylglycine;
            N-CBZ-glycine
FORMULA     C10H11NO4
MASS        209.0688
REACTION    R02551
ENZYME      3.5.1.58
DBLINKS     CAS: 1138-80-3
            PubChem: 6478
            ChEBI: 16532
            3DMET: B00624
            NIKKAJI: J80.195J
ATOM        15
            1   C8y C    15.9737  -16.0996
            2   C1b C    15.9737  -14.7039
            3   C8x C    14.7702  -16.7910
            4   C8x C    17.1965  -16.7910
            5   O7a O    17.1773  -14.0060
            6   C8x C    14.7702  -18.1994
            7   C8x C    17.1965  -18.1994
            8   C7a C    18.3810  -14.6974
            9   C8x C    15.9737  -18.9164
            10  N1b N    19.6294  -14.0123
            11  O6a O    18.3810  -16.0931
            12  C1b C    19.5973  -12.5463
            13  C6a C    20.8843  -12.0981
            14  O6a O    22.0174  -12.9049
            15  O6a O    20.8843  -10.7409
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15    7   9 1
///
ENTRY       C03711                      Compound
NAME        N-Methylphenylethanolamine
FORMULA     C9H13NO
MASS        151.0997
REACTION    R04033
ENZYME      2.1.1.28
DBLINKS     CAS: 68579-60-2
            PubChem: 6479
            ChEBI: 16913
            NIKKAJI: J237.522B
ATOM        11
            1   C8y C     0.3276    0.0414
            2   C1c C    -0.3931    0.4483
            3   C8x C     0.3310   -0.7862
            4   C8x C     1.0448    0.4552
            5   C1b C    -1.1103    0.0379
            6   O1a O    -0.3966    1.2793
            7   C8x C     1.0448   -1.2034
            8   C8x C     1.7621    0.0414
            9   N1b N    -1.8276    0.4448
            10  C8x C     1.7621   -0.7862
            11  C1a C    -2.5414    0.0310
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    8  10 2
///
ENTRY       C03712                      Compound
NAME        N2,N5-Dibenzoyl-L-ornithine;
            L-Ornithuric acid
FORMULA     C19H20N2O4
MASS        340.1423
REACTION    R00664
ENZYME      2.3.1.127
DBLINKS     PubChem: 6480
            ChEBI: 16305
            NIKKAJI: J15.207B
ATOM        25
            1   C8y C    24.2262  -16.2214
            2   C5a C    25.4103  -15.5411
            3   C8x C    23.0356  -15.5349
            4   C8x C    24.2197  -17.5820
            5   N1b N    26.6008  -16.2278
            6   O5a O    25.4161  -14.2385
            7   C8x C    21.8451  -16.2088
            8   C8x C    23.0420  -18.2749
            9   C1c C    28.2827  -15.5915
            10  C8x C    21.8515  -17.5883
            11  C1b C    29.4667  -16.2782
            12  C6a C    28.2827  -14.2247
            13  C1b C    30.6510  -15.5915
            14  O6a O    29.4667  -13.5444
            15  O6a O    27.0921  -13.5444
            16  C1b C    31.8414  -16.3487
            17  N1b N    33.4616  -15.5853
            18  C5a C    34.6458  -16.2718
            19  C8y C    34.6458  -17.6386
            20  O5a O    35.8301  -15.5789
            21  C8x C    33.4490  -18.3063
            22  C8x C    35.8111  -18.3441
            23  C8x C    33.4490  -19.6670
            24  C8x C    35.8622  -19.7172
            25  C8x C    34.5892  -20.3787
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     9   5 1 #Down
            9     7  10 1
            10    9  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   19  22 2
            22   21  23 2
            23   22  24 1
            24   23  25 1
            25    8  10 2
            26   24  25 2
///
ENTRY       C03715                      Compound
NAME        O-Alkylglycerone phosphate;
            Alkyl-glycerone 3-phosphate;
            Dihydroxyacetone phosphate alkyl ether
FORMULA     C3H6O6PR
REACTION    R03944 R04311 R04360
PATHWAY     ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.101       2.5.1.26        2.7.1.84
DBLINKS     PubChem: 6481
            ChEBI: 17197
ATOM        11
            1   P1b P    18.9103  -16.8254
            2   O2b O    17.5727  -16.8254
            3   O1c O    20.2602  -16.8254
            4   O1c O    18.9103  -15.4755
            5   O1c O    18.9040  -18.1693
            6   C1b C    16.6253  -15.6055
            7   C5a C    16.6253  -14.2617
            8   C1b C    16.6253  -12.9178
            9   O5a O    17.9689  -14.2617
            10  O2a O    17.6493  -12.0329
            11  R   R    18.9647  -13.0498
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
///
ENTRY       C03716                      Compound
NAME        Oxaloacetate 4-methyl ester
FORMULA     C5H6O5
MASS        146.0215
REACTION    R01144
ENZYME      3.1.1.44
DBLINKS     PubChem: 6482
            ChEBI: 16859
            3DMET: B00625
            NIKKAJI: J2.744.838K
ATOM        10
            1   C1b C     0.1414    0.3310
            2   C5a C    -0.5724   -0.0828
            3   C7a C     0.8586   -0.0828
            4   C6a C    -1.2862    0.3310
            5   O5a O    -0.5724   -0.9069
            6   O7a O     1.5724    0.3310
            7   O6a O     0.8586   -0.9069
            8   O6a O    -2.0000   -0.0828
            9   O6a O    -1.2862    1.1552
            10  C1a C     2.2862   -0.0828
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     6  10 1
///
ENTRY       C03717                      Compound
NAME        Oxidized Renilla luciferin
FORMULA     C25H21N3O2
MASS        395.1634
REACTION    R03137
ENZYME      1.13.12.5
DBLINKS     PubChem: 6483
            ChEBI: 17959
            NIKKAJI: J2.729.377H
ATOM        30
            1   C8y C    21.8383  -15.6147
            2   N5x N    20.6344  -14.9268
            3   C8y C    21.8205  -16.9964
            4   N1b N    23.0480  -14.9089
            5   C8x C    19.4364  -15.6325
            6   N5x N    20.6463  -17.7023
            7   C1b C    23.0304  -17.6904
            8   C5a C    23.0422  -13.5153
            9   C8y C    19.4364  -17.0083
            10  C8y C    24.2223  -16.9906
            11  C1b C    23.9850  -12.5486
            12  C8y C    18.2386  -17.7081
            13  C8x C    25.4262  -17.6844
            14  C8x C    24.2223  -15.6087
            15  C8y C    25.4024  -12.5486
            16  C8x C    18.2386  -19.1137
            17  C8x C    17.0228  -17.0083
            18  C8x C    26.6359  -16.9964
            19  C8x C    25.4143  -14.9089
            20  C8x C    26.0905  -13.7585
            21  C8x C    26.1141  -11.3627
            22  C8x C    17.0228  -19.8194
            23  C8x C    15.8189  -17.7081
            24  C8x C    26.6240  -15.5968
            25  C8x C    27.4782  -13.7823
            26  C8x C    27.5018  -11.3746
            27  C8y C    15.8189  -19.1137
            28  C8x C    28.1780  -12.5724
            29  O1a O    14.6150  -19.8017
            30  O5a O    21.7289  -12.9842
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 2
            16   12  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   16  22 1
            22   17  23 2
            23   18  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 2
            27   25  28 1
            28   27  29 1
            29    6   9 1
            30   19  24 2
            31   23  27 1
            32   26  28 2
            33    8  30 2
///
ENTRY       C03719                      Compound
NAME        Phenylacetothiohydroximate
FORMULA     C8H9NOS
MASS        167.0405
REACTION    R03213 R08654
PATHWAY     ko00966  Glucosinolate biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.195       4.4.1.-
DBLINKS     PubChem: 6485
            ChEBI: 17520
            KNApSAcK: C00007672
            3DMET: B00626
            NIKKAJI: J2.745.198E
ATOM        11
            1   C8y C    -0.3793    0.2310
            2   C1b C     0.3517    0.6483
            3   C8x C    -0.3759   -0.6172
            4   C8x C    -1.1207    0.6517
            5   C2c C     1.0862    0.2276
            6   C8x C    -1.1138   -1.0483
            7   C8x C    -1.8586    0.2241
            8   N2b N     1.7552    0.6172
            9   S1a S     1.0793   -0.5414
            10  C8x C    -1.8552   -0.6241
            11  O1b O     2.4276    0.2310
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    7  10 2
///
ENTRY       C03721                      Compound
NAME        Protein tyrosine-O-sulfate
FORMULA     C10H10N2O6SR2
REACTION    R02586
ENZYME      2.8.2.20
DBLINKS     PubChem: 6486
ATOM        21
            1   C1c C    -1.2310   -0.4517
            2   C1b C    -0.5310   -0.8621
            3   C5a C    -1.9310   -0.8552
            4   N1b N    -1.2276    0.3517
            5   C8y C     0.1655   -0.4586
            6   N1b N    -2.9690   -0.5379
            7   O5a O    -1.9345   -1.6621
            8   C5a C    -1.9241    0.7621
            9   C8x C     0.1655    0.3552
            10  C8x C     0.8655   -0.8724
            11  R   R    -3.6690   -0.9379
            12  O5a O    -2.6241    0.3586
            13  R   R    -1.9207    1.5690
            14  C8x C     0.8655    0.7621
            15  C8x C     1.5724   -0.4586
            16  C8y C     1.5724    0.3552
            17  O2a O     2.2724    0.7621
            18  S4a S     2.9897    0.3517
            19  O1d O     3.7034    0.7690
            20  O1d O     2.9931   -0.4724
            21  O1d O     2.7724    1.1483
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   18  21 2
            21   15  16 2
///
ENTRY       C03722                      Compound
NAME        Pyridine-2,3-dicarboxylate;
            Quinolinic acid;
            Quinolinate;
            2,3-Pyridinedicarboxylic acid
FORMULA     C7H5NO4
MASS        167.0219
REACTION    R00915 R03348 R04292 R04293
PATHWAY     ko00380  Tryptophan metabolism
            ko00410  beta-Alanine metabolism
            ko00760  Nicotinate and nicotinamide metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
ENZYME      2.4.2.19        2.5.1.72
DBLINKS     CAS: 89-00-9
            PubChem: 6487
            ChEBI: 16675
            KNApSAcK: C00007381
            PDB-CCD: NTM
            3DMET: B00627
            NIKKAJI: J4.298F
ATOM        12
            1   C8y C    18.4212  -15.4752
            2   C8y C    18.4212  -14.0648
            3   C8x C    17.2158  -16.1870
            4   C6a C    19.6330  -16.1677
            5   N5x N    17.2158  -13.3658
            6   C6a C    19.6266  -13.3658
            7   C8x C    15.9913  -15.4752
            8   O6a O    19.6330  -17.6990
            9   O6a O    20.8321  -15.4624
            10  C8x C    15.9913  -14.0648
            11  O6a O    20.8321  -14.0711
            12  O6a O    19.6266  -11.9745
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  10 2
///
ENTRY       C03723                      Compound
NAME        Ribonucleoside diphosphate
FORMULA     C5H11O10P2R
REACTION    R04294 R08363 R08364
ENZYME      1.17.4.1
DBLINKS     PubChem: 6488
            ChEBI: 17668
ATOM        18
            1   C1y C    20.3271  -15.1134
            2   C1y C    20.7465  -16.4301
            3   C1b C    19.0162  -14.6823
            4   O2x O    21.4339  -14.3094
            5   C1y C    22.1214  -16.4301
            6   O1a O    19.9250  -17.4028
            7   O2b O    18.7307  -13.3248
            8   C1y C    22.5525  -15.1134
            9   O1a O    22.9371  -17.4085
            10  P1b P    17.3441  -13.3190
            11  R   R    23.6186  -13.7269
            12  O2c O    15.9809  -13.3248
            13  O1c O    17.3558  -11.9498
            14  O1c O    17.3384  -14.7056
            15  P1b P    14.5886  -13.3190
            16  O1c O    13.2137  -13.3190
            17  O1c O    14.5945  -11.9498
            18  O1c O    14.5828  -14.7056
BOND        18
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1 #Up
            11   10  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    5   8 1
///
ENTRY       C03724                      Compound
NAME        S-(5-Hydroxy-2-furoyl)-CoA
FORMULA     C26H38N7O19P3S
MASS        877.1156
REACTION    R02987
ENZYME      1.3.99.8
DBLINKS     PubChem: 6489
            ChEBI: 15510
            NIKKAJI: J2.745.205A
ATOM        56
            1   N4y N     0.3448    2.7310
            2   C1y C     0.0483    1.4862
            3   C8y C    -0.9069    2.7310
            4   C8x C     0.3483    3.4552
            5   C1y C    -0.1690    0.8103
            6   O2x O    -0.5448    1.9138
            7   C8y C    -0.9069    3.4552
            8   N5x N    -1.5345    2.3655
            9   N5x N    -0.2793    3.8207
            10  C1y C    -0.9000    0.8103
            11  O1a O     0.2552    0.2310
            12  C1y C    -1.1276    1.4966
            13  C8y C    -1.5345    3.8138
            14  C8x C    -2.1552    2.7310
            15  O2b O    -1.2690    0.2966
            16  C1b C    -1.8000    1.7069
            17  N5x N    -2.1552    3.4552
            18  N1a N    -1.5379    4.5310
            19  P1b P    -2.0310    0.3034
            20  O2b O    -2.7793    1.2414
            21  O1c O    -1.9759    0.9828
            22  O1c O    -2.7310    0.2862
            23  O1c O    -2.0345   -0.4172
            24  P1b P    -3.9241    1.2310
            25  O2c O    -3.9241   -0.2862
            26  O1c O    -3.9172    1.9552
            27  O1c O    -4.6448    1.2414
            28  P1b P    -3.9207   -1.7483
            29  O2b O    -3.1724   -1.7345
            30  O1c O    -3.9310   -2.5966
            31  O1c O    -4.6414   -1.7379
            32  C1b C    -2.5552   -1.3793
            33  C1d C    -1.9345   -1.7379
            34  C1c C    -1.0586   -1.3690
            35  C1a C    -1.9310   -2.4069
            36  C1a C    -1.9276   -0.9448
            37  C5a C    -0.4379   -1.7276
            38  O1a O    -1.0586   -0.6517
            39  N1b N     0.1828   -1.3690
            40  O5a O    -0.4379   -2.4448
            41  C1b C     0.8034   -1.7276
            42  C1b C     1.4276   -1.3690
            43  C5a C     2.0483   -1.7276
            44  N1b N     2.6690   -1.3690
            45  O5a O     2.0483   -2.4448
            46  C1b C     3.2897   -1.7276
            47  C1b C     3.9103   -1.3690
            48  S2a S     4.5310   -1.7276
            49  C5a C     5.1483   -1.3655
            50  C8y C     5.7724   -1.7241
            51  O5a O     5.1517   -0.6483
            52  O2x O     6.3931   -1.3586
            53  C8x C     5.7724   -2.4414
            54  C8y C     7.0103   -1.7241
            55  C8x C     7.0103   -2.4414
            56  O1a O     7.6310   -1.3655
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 1
            54   53  55 1
            55   54  56 1
            56    7   9 1
            57   10  12 1
            58   14  17 1
            59   54  55 2
///
ENTRY       C03725                      Compound
NAME        S-Acetylphosphopantetheine
FORMULA     C13H25N2O8PS
MASS        400.1069
REACTION    R04588
ENZYME      2.3.1.49
DBLINKS     PubChem: 6490
            ChEBI: 28228
            3DMET: B00628
            NIKKAJI: J2.745.217E
ATOM        25
            1   C1c C    15.5896  -14.2300
            2   C1d C    14.4304  -14.9019
            3   C5a C    16.7549  -14.9019
            4   O1a O    15.5896  -12.8919
            5   C1b C    12.6422  -15.8454
            6   C1a C    13.2713  -14.2300
            7   C1a C    14.4304  -16.2400
            8   N1b N    17.9142  -14.1600
            9   O5a O    16.7549  -16.2400
            10  O2b O    11.4832  -15.1734
            11  C1b C    19.4328  -14.7294
            12  P1b P    10.1389  -15.1671
            13  C1b C    20.5982  -14.0572
            14  O1c O     8.7947  -15.1671
            15  O1c O    10.1389  -13.8291
            16  O1c O    10.1328  -16.5113
            17  C5a C    21.7574  -14.7994
            18  N1b N    22.9166  -14.0572
            19  O5a O    21.7574  -16.1435
            20  C1b C    24.4519  -14.7231
            21  C1b C    25.6173  -14.0512
            22  S2a S    26.7765  -14.7231
            23  C5a C    26.7765  -16.0612
            24  C1a C    25.6112  -16.7333
            25  O5a O    28.0818  -16.8033
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
///
ENTRY       C03726                      Compound
NAME        S-Alkyl-L-cysteine S-oxide
FORMULA     C3H6NO3SR
REACTION    R03901
ENZYME      4.4.1.4
DBLINKS     PubChem: 6491
            ChEBI: 28133
ATOM        9
            1   C1c C    19.3877  -14.9637
            2   C1b C    18.3117  -14.2406
            3   C6a C    20.6069  -14.5394
            4   N1a N    19.4355  -16.5887
            5   S4a S    16.7815  -14.9518
            6   O6a O    21.6709  -15.2926
            7   O6a O    20.6069  -13.2543
            8   O3c O    16.7772  -16.5289
            9   R   R    15.1856  -14.3900
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2
            8     5   9 1
///
ENTRY       C03727                      Compound
NAME        S-Carboxymethyl-L-cysteine;
            L-Carbocisteine
FORMULA     C5H9NO4S
MASS        179.0252
REMARK      Same as: D00175
REACTION    R04003
ENZYME      4.5.1.5
DBLINKS     CAS: 638-23-3
            PubChem: 6492
            ChEBI: 16163
            PDB-CCD: CCS
            NIKKAJI: J2.289F
ATOM        11
            1   O6a O    36.3300  -16.8000
            2   C6a C    35.1400  -17.5000
            3   C1b C    33.8800  -16.8000
            4   S2a S    32.6900  -17.5000
            5   C1b C    31.5000  -16.8000
            6   C1c C    30.2400  -17.5000
            7   C6a C    29.0500  -16.8000
            8   O6a O    27.8600  -17.5000
            9   O6a O    35.1400  -18.9000
            10  N1a N    30.2400  -18.9000
            11  O6a O    29.0500  -15.4000
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     2   9 2
            9     6  10 1 #Down
            10    7  11 2
///
ENTRY       C03730                      Compound
NAME        Single-stranded nucleotide
FORMULA     C10H19O16P3R2(C5H8O6PR)n
DBLINKS     PubChem: 6494
ATOM        44
            1   C1y C     0.4207   -0.2448
            2   C1y C     0.1655    0.5276
            3   C1y C     1.2414   -0.2448
            4   O2b O    -0.0759   -0.9345
            5   O2x O     0.8138    0.9931
            6   C1b C    -0.6414    0.7862
            7   C1y C     1.4759    0.5138
            8   O1a O     1.7241   -0.9000
            9   P1b P    -0.0793   -1.7828
            10  O2b O    -0.8207    1.9414
            11  R   R     2.2517    0.7586
            12  O2b O     0.7690   -1.7828
            13  O1c O    -0.0828   -2.6310
            14  O1c O    -0.9310   -1.7793
            15  P1b P    -1.6138    1.9379
            16  C1b C     0.9414   -2.9379
            17  O2b O    -1.6069    2.7345
            18  O1c O    -1.6172    1.1414
            19  O1c O    -2.4103    1.9414
            20  C1y C     1.7483   -3.2000
            21  C1y C    -1.1379    3.3828
            22  C1y C     2.0000   -3.9724
            23  O2x O     2.4000   -2.7310
            24  C1y C    -1.3897    4.1414
            25  C1y C    -0.3172    3.3828
            26  C1y C     2.8241   -3.9724
            27  O2b O     1.5000   -4.6552
            28  C1y C     3.0552   -3.2103
            29  O2x O    -0.7448    4.6103
            30  C1b C    -2.1483    4.3828
            31  C1y C    -0.0793    4.1310
            32  O1a O     0.1655    2.7276
            33  O1a O     3.3103   -4.6276
            34  P1b P     0.6828   -4.6483
            35  R   R     3.8655   -2.9448
            36  O2b O    -2.7414    3.8448
            37  R   R     0.6966    4.3690
            38  O1c O     0.6793   -3.8345
            39  O1c O     0.6793   -5.4621
            40  O1c O    -0.1310   -4.6448
            41  P1b P    -3.5586    3.8483
            42  O1c O    -3.5621    4.6655
            43  O1c O    -3.5621    3.0345
            44  O1c O    -4.3724    3.8552
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 1
            39   34  40 2
            40   36  41 1
            41   41  42 1
            42   41  43 1
            43   41  44 2
            44    5   7 1
            45   26  28 1
            46   29  31 1
BRACKET     1    -1.1690    1.2379   -0.3000    1.2379
            1     1.2517   -2.4724    0.4000   -2.4724
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C03731                      Compound
NAME        Streptomycin 3''-phosphate
FORMULA     C21H40N7O15P
MASS        661.232
REACTION    R02227
ENZYME      2.7.1.87
DBLINKS     PubChem: 6495
            ChEBI: 15715
            NIKKAJI: J2.745.225F
ATOM        44
            1   C1y C    24.3960  -23.6934
            2   C1y C    24.7937  -22.4414
            3   C1z C    23.0855  -23.6934
            4   O2a O    26.0587  -24.7887
            5   O2a O    26.3194  -21.0917
            6   O2x O    23.7375  -21.6851
            7   C1y C    22.6878  -22.4414
            8   C4a C    21.7880  -24.4172
            9   O1a O    23.0855  -24.9387
            10  C1y C    24.9828  -26.8556
            11  C1y C    26.2935  -19.4748
            12  C1a C    21.4489  -22.0371
            13  O4a O    20.6665  -23.7520
            14  C1y C    24.9828  -28.1728
            15  O2x O    23.8418  -26.2037
            16  C1y C    25.1654  -18.8032
            17  C1y C    27.4345  -18.8032
            18  C1y C    23.8418  -28.8378
            19  N1b N    26.5346  -29.4181
            20  C1y C    22.7137  -26.8556
            21  C1y C    25.1654  -17.4926
            22  N1b N    23.3462  -19.6248
            23  C1y C    27.4345  -17.4926
            24  O1a O    28.5690  -19.4552
            25  C1y C    22.7137  -28.1728
            26  O2b O    23.8354  -30.1353
            27  C1a C    26.5346  -30.7221
            28  C1b C    21.5858  -26.2037
            29  C1y C    26.2935  -16.8407
            30  O1a O    24.1809  -16.5472
            31  C2c C    22.2248  -18.9662
            32  O1a O    28.5626  -16.8340
            33  O1a O    21.5858  -28.8182
            34  P1b P    23.8354  -31.4329
            35  O1a O    20.4577  -26.8556
            36  N1b N    26.2935  -15.5365
            37  N1a N    21.0902  -19.6182
            38  N2a N    22.2314  -17.6687
            39  O1c O    22.5313  -31.4329
            40  O1c O    25.1393  -31.4262
            41  O1c O    23.8354  -32.7370
            42  C2c C    25.1590  -14.8910
            43  N1a N    25.1590  -13.5870
            44  N2a N    24.0373  -15.5430
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     3   9 1
            9    10   4 1 #Up
            10   11   5 1 #Down
            11    7  12 1 #Down
            12    8  13 2
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1 #Down
            28   21  29 1
            29   21  30 1 #Down
            30   22  31 1
            31   23  32 1 #Down
            32   25  33 1 #Up
            33   26  34 1
            34   28  35 1
            35   29  36 1 #Up
            36   31  37 1
            37   31  38 2
            38   34  39 1
            39   34  40 1
            40   34  41 2
            41   36  42 1
            42   42  43 1
            43   42  44 2
            44    6   7 1
            45   20  25 1
            46   23  29 1
///
ENTRY       C03733                      Compound
NAME        UDP-alpha-D-galacto-1,4-furanose;
            UDP-D-galacto-1,4-furanose
FORMULA     C15H24N2O17P2
MASS        566.055
REACTION    R00505
ENZYME      5.4.99.9
DBLINKS     PubChem: 6496
            ChEBI: 18251
            NIKKAJI: J794.314H
ATOM        36
            1   C1y C     8.0392  -13.3079
            2   N4y N     8.6754  -11.9872
            3   O2x O     7.3754  -12.8221
            4   C1y C     7.8018  -14.0663
            5   C8y C     7.9764  -11.5719
            6   C8x C     9.3917  -11.5719
            7   C1y C     6.7296  -13.2906
            8   C1y C     6.9876  -14.0663
            9   O1a O     8.2807  -14.7232
            10  N4x N     7.9764  -10.7507
            11  O5x O     7.2706  -11.9734
            12  C8x C     9.3917  -10.7507
            13  C1b C     5.9533  -13.0422
            14  O1a O     6.5164  -14.7266
            15  C8y C     8.6789  -10.3415
            16  O2b O     5.7822  -12.2529
            17  O5x O     8.6754   -9.5349
            18  P1b P     4.9721  -12.2495
            19  O2c O     4.1579  -12.2495
            20  O1c O     4.9721  -11.4387
            21  O1c O     4.9686  -13.0637
            22  P1b P     3.3471  -12.2495
            23  O2b O     2.5329  -12.2460
            24  O1c O     3.3471  -11.4387
            25  O1c O     3.3471  -13.0637
            26  C1y C     1.7608  -12.5047
            27  O2x O     1.1004  -12.0293
            28  C1y C     1.5130  -13.2803
            29  C1y C     0.4470  -12.5047
            30  C1y C     0.6954  -13.2803
            31  O1a O     1.9878  -13.9372
            32  O1a O     0.2165  -13.9337
            33  C1c C    -0.3195  -12.2508
            34  C1b C    -0.4843  -11.4627
            35  O1a O    -1.2509  -11.2088
            36  O1a O    -0.9213  -12.7893
BOND        38
            1     2   6 1
            2     3   7 1
            3     4   8 1
            4     4   9 1 #Down
            5     5  10 1
            6     5  11 2
            7     6  12 2
            8     7  13 1 #Up
            9     8  14 1 #Down
            10   10  15 1
            11   13  16 1
            12   15  17 2
            13   16  18 1
            14   18  19 1
            15   18  20 1
            16   18  21 2
            17   19  22 1
            18   22  23 1
            19   22  24 1
            20   22  25 2
            21   26  23 1 #Down
            22   26  27 1
            23   26  28 1
            24   27  29 1
            25   28  30 1
            26   28  31 1 #Down
            27   30  32 1 #Up
            28    7   8 1
            29   12  15 1
            30   29  30 1
            31   29  33 1
            32    1   2 1 #Up
            33   33  34 1
            34    1   3 1
            35   34  35 1
            36    1   4 1
            37   33  36 1 #Down
            38    2   5 1
///
ENTRY       C03734                      Compound
NAME        alpha-D-Glutamyl phosphate
FORMULA     C5H10NO7P
MASS        227.0195
DBLINKS     PubChem: 6497
            ChEBI: 28459
            3DMET: B00629
            NIKKAJI: J2.745.304J
ATOM        14
            1   C7a C    19.4698  -14.7692
            2   C1c C    18.1680  -15.2396
            3   O7a O    20.6870  -15.5813
            4   O6a O    19.4698  -13.3898
            5   C1b C    17.0142  -14.4533
            6   N1a N    18.3014  -16.6769
            7   P1b P    22.0856  -15.6447
            8   C1b C    15.6996  -14.9237
            9   O1c O    23.4905  -15.6447
            10  O1c O    22.0856  -14.2461
            11  O1c O    22.0856  -17.0497
            12  C6a C    14.8230  -13.8410
            13  O6a O    13.4567  -14.1431
            14  O6a O    15.3128  -12.5134
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12   12  13 1
            13   12  14 2
///
ENTRY       C03735                      Compound
NAME        alpha-D-Hexose 6-phosphate
FORMULA     C6H13O9P
MASS        260.0297
COMMENT     generic compound in reaction hierarchy
REACTION    R03319
ENZYME      5.4.2.2
DBLINKS     PubChem: 6498
            NIKKAJI: J2.747.736D
ATOM        16
            1   P1b P    -1.8035    0.2793
            2   O2b O    -1.0517    0.2793
            3   O1c O    -2.5552    0.2793
            4   O1c O    -1.8035    1.0310
            5   O1c O    -1.8103   -0.4690
            6   C1b C    -0.4759    0.7586
            7   C1y C     0.1655    0.3828
            8   C1y C     0.1655   -0.3655
            9   O2x O     0.8172    0.7586
            10  C1y C     0.8172   -0.7414
            11  O1a O    -0.4759   -0.7414
            12  C1y C     1.4724    0.3828
            13  C1y C     1.4724   -0.3655
            14  O1a O     0.8207   -1.4897
            15  O1a O     2.1207    0.7586
            16  O1a O     2.1207   -0.7414
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   12  13 1
///
ENTRY       C03736                      Compound
NAME        alpha-D-Ribose 5-phosphate
FORMULA     C5H11O8P
MASS        230.0192
DBLINKS     PubChem: 6499
            ChEBI: 18189
            PDB-CCD: HSX
            NIKKAJI: J1.011.724K
ATOM        14
            1   P1b P    15.6009  -13.2514
            2   O2b O    17.0093  -13.2578
            3   O1c O    14.2052  -13.2514
            4   O1c O    15.6073  -11.8557
            5   O1c O    15.5944  -14.6535
            6   C1b C    17.2925  -14.6277
            7   C1y C    18.8338  -15.2051
            8   C1y C    19.2581  -16.5428
            9   O2x O    19.9593  -14.3884
            10  C1y C    20.6604  -16.5428
            11  O1a O    18.4285  -17.5985
            12  C1y C    21.0976  -15.2051
            13  O1a O    21.4835  -17.6048
            14  O1a O    22.2126  -14.6977
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1 #Down
            14   10  12 1
///
ENTRY       C03737                      Compound
NAME        alpha-D-Xylose 1-phosphate
FORMULA     C5H11O8P
MASS        230.0192
REACTION    R01471
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      2.7.7.11
DBLINKS     PubChem: 6500
            ChEBI: 15902
            PDB-CCD: X1P
            3DMET: B01687
            NIKKAJI: J923.251F
ATOM        14
            1   P1b P    20.8683  -13.3999
            2   O2b O    19.4719  -13.3364
            3   O1c O    22.2649  -13.3999
            4   O1c O    20.8683  -12.0035
            5   O1c O    20.8620  -14.8030
            6   C1y C    18.2620  -14.0951
            7   C1y C    18.2620  -15.4980
            8   O2x O    17.0457  -13.4064
            9   C1y C    17.0457  -16.1994
            10  O1a O    19.4719  -16.1994
            11  C1x C    15.8229  -14.0951
            12  C1y C    15.8229  -15.4980
            13  O1a O    17.0457  -17.6025
            14  O1a O    14.6195  -16.1994
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   12  14 1 #Down
            14   11  12 1
///
ENTRY       C03738                      Compound
NAME        gamma-L-Glutamyl-D-alanine;
            L-gamma-Glutamyl-D-alanine
FORMULA     C8H14N2O5
MASS        218.0903
REACTION    R01149
ENZYME      2.3.2.14
DBLINKS     PubChem: 6501
            ChEBI: 16834
            NIKKAJI: J1.287.707B
ATOM        15
            1   C1c C    14.7007  -14.5253
            2   C6a C    14.7070  -13.1031
            3   N1b N    15.9483  -14.9869
            4   C1a C    13.5904  -15.3362
            5   O6a O    15.8235  -12.3359
            6   O6a O    13.4344  -12.6478
            7   C5a C    17.8133  -14.5502
            8   C1b C    18.6616  -15.6045
            9   O5a O    18.2810  -13.2654
            10  C1b C    19.9279  -15.1428
            11  C1c C    21.0443  -15.9038
            12  C6a C    22.3044  -15.4547
            13  N1a N    21.0382  -17.2949
            14  O6a O    23.4209  -16.2345
            15  O6a O    22.3044  -14.1137
BOND        14
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   12  15 2
///
ENTRY       C03739                      Compound
NAME        trans-1,2-Cyclohexanediol;
            trans-Cyclohexane-1,2-diol
FORMULA     C6H12O2
MASS        116.0837
REACTION    R03279
PATHWAY     ko00930  Caprolactam degradation
ENZYME      1.1.1.174
DBLINKS     CAS: 1460-57-7
            PubChem: 6502
            ChEBI: 16931
            NIKKAJI: J237.203G
ATOM        8
            1   C1y C    19.0376  -14.8044
            2   C1y C    17.8313  -14.1018
            3   C1x C    19.0376  -16.2037
            4   O1a O    20.2496  -14.1076
            5   C1x C    16.6135  -14.8044
            6   O1a O    17.8313  -12.7023
            7   C1x C    17.8313  -16.9064
            8   C1x C    16.6135  -16.2037
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
            8     7   8 1
///
ENTRY       C03740                      Compound
NAME        (5-L-Glutamyl)-L-amino acid;
            L-gamma-Glutamyl-L-amino acid
FORMULA     C7H11N2O5R
REACTION    R01262 R03749
PATHWAY     ko00480  Glutathione metabolism
ENZYME      2.3.2.2         2.3.2.4
DBLINKS     PubChem: 6503
ATOM        15
            1   O6a O    21.0700  -11.9000
            2   C6a C    22.2824  -12.6000
            3   C1c C    23.4949  -11.9000
            4   N1b N    24.7073  -12.6000
            5   C5a C    25.9197  -11.9000
            6   C1b C    27.1322  -12.6000
            7   C1b C    28.3446  -11.9000
            8   C1c C    29.5570  -12.6000
            9   C6a C    30.7695  -11.9000
            10  O6a O    31.9819  -12.6000
            11  O6a O    22.2824  -13.9998
            12  R   R    23.4949  -10.5002
            13  O5a O    25.9197  -10.5001
            14  N1a N    29.5570  -13.9999
            15  O6a O    30.7695  -10.5003
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1 #Down
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11    3  12 1
            12    5  13 2
            13    8  14 1 #Up
            14    9  15 2
///
ENTRY       C03741                      Compound
NAME        (S)-4-Amino-5-oxopentanoate;
            L-Glutamate 1-semialdehyde
FORMULA     C5H9NO3
MASS        131.0582
REACTION    R02272 R04109
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.70        5.4.3.8
DBLINKS     PubChem: 6504
            ChEBI: 15757
            KNApSAcK: C00007379 C00019659
            3DMET: B00630
            NIKKAJI: J1.256.054K
ATOM        9
            1   C1c C    17.2062  -14.3864
            2   C1b C    18.4156  -15.0775
            3   C4a C    16.0031  -15.0775
            4   N1a N    17.2062  -12.9913
            5   C1b C    19.6188  -14.3864
            6   O4a O    14.7936  -14.3864
            7   C6a C    20.8217  -15.0775
            8   O6a O    20.7901  -16.5430
            9   O6a O    22.0248  -14.3801
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C03742                      Compound
NAME        (S)-4-Hydroxymandelonitrile
FORMULA     C8H7NO2
MASS        149.0477
REACTION    R02676 R04296 R05728
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      1.14.13.68      2.4.1.85        4.1.2.11
DBLINKS     PubChem: 6505
            ChEBI: 16660
            PDB-CCD: DHR
            3DMET: B01688
            NIKKAJI: J231.681A
ATOM        11
            1   C8y C    17.8423  -14.0294
            2   C8x C    16.6316  -14.7274
            3   C8x C    19.0592  -14.7274
            4   C1c C    17.8358  -12.6394
            5   C8x C    16.6316  -16.1365
            6   C8x C    19.0592  -16.1365
            7   C3b C    19.0400  -11.9411
            8   O1a O    16.6252  -11.9476
            9   C8y C    17.8423  -16.8476
            10  N3a N    20.2443  -11.2366
            11  O1a O    17.8358  -18.2439
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 2
            9     7  10 3
            10    9  11 1
            11    6   9 1
///
ENTRY       C03743                      Compound
NAME        1,2,3,5-Tetrahydroxybenzene
FORMULA     C6H6O4
MASS        142.0266
REACTION    R04297
ENZYME      1.97.1.2
DBLINKS     CAS: 634-94-6
            PubChem: 6506
            ChEBI: 16746
            3DMET: B00631
            NIKKAJI: J134.769A
ATOM        10
            1   C8y C    19.6629  -14.7668
            2   C8y C    19.6629  -16.1750
            3   C8y C    18.4403  -14.0690
            4   O1a O    20.8663  -14.0625
            5   C8x C    18.4403  -16.8854
            6   O1a O    20.8728  -16.8663
            7   C8x C    17.2369  -14.7668
            8   O1a O    18.4403  -12.6736
            9   C8y C    17.2369  -16.1750
            10  O1a O    16.0271  -16.8598
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     9  10 1
            10    7   9 1
///
ENTRY       C03747                      Compound
NAME        11alpha-Hydroxyprogesterone
FORMULA     C21H30O3
MASS        330.2195
REACTION    R02214
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.14.99.14
DBLINKS     CAS: 80-75-1
            PubChem: 6508
            ChEBI: 16076
            3DMET: B04911
            NIKKAJI: J121.148J
ATOM        24
            1   C1y C    24.5051  -23.8900
            2   C1y C    25.6890  -24.5746
            3   C1z C    23.3271  -24.5807
            4   C1y C    24.4927  -22.5148
            5   C1y C    26.8791  -23.8777
            6   C1x C    25.6952  -25.9436
            7   C2y C    23.3271  -25.9373
            8   C1x C    22.1492  -23.9084
            9   C1a C    23.3147  -23.2364
            10  C1x C    25.6829  -21.8241
            11  O1a O    23.3271  -21.8550
            12  C1z C    26.8854  -22.5024
            13  C1x C    29.2534  -23.8838
            14  C1x C    24.5111  -26.6157
            15  C2x C    22.1492  -26.6219
            16  C1x C    20.9898  -24.5807
            17  C1y C    28.0756  -21.8180
            18  C1a C    26.8791  -21.1581
            19  C1x C    29.2596  -22.5148
            20  C5x C    20.9898  -25.9373
            21  C5a C    28.0818  -20.4735
            22  O5x O    19.8244  -26.6033
            23  C1a C    29.2473  -19.8138
            24  O5a O    26.9162  -19.8075
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 2
            15    8  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   17  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24    7  14 1
            25   10  12 1
            26   16  20 1
            27   17  19 1
///
ENTRY       C03748                      Compound
NAME        16alpha-Hydroxyprogesterone;
            16-alpha-Hydroxyprogesterone
FORMULA     C21H30O3
MASS        330.2195
REACTION    R04166
ENZYME      4.2.1.98
DBLINKS     CAS: 438-07-3
            PubChem: 6509
            ChEBI: 15826
            NIKKAJI: J145.723C
ATOM        24
            1   C1y C    19.0220  -16.1739
            2   C1y C    20.2155  -15.4751
            3   C1y C    17.8400  -15.4927
            4   C1x C    19.0277  -17.5423
            5   C1z C    20.2155  -14.1068
            6   C1x C    22.5912  -15.4810
            7   C1z C    16.6637  -16.1798
            8   C1x C    17.8283  -14.1185
            9   C1x C    17.8457  -18.2177
            10  C1y C    21.4092  -13.4140
            11  C1x C    19.0103  -13.4255
            12  C1a C    20.2097  -12.7617
            13  C1y C    22.5971  -14.1126
            14  C2y C    16.6637  -17.5364
            15  C1x C    15.4817  -15.5101
            16  C1a C    16.6520  -14.8346
            17  C5a C    21.4092  -12.0805
            18  O1a O    23.7617  -13.4431
            19  C2x C    15.4817  -18.2235
            20  C1x C    14.3229  -16.1798
            21  C1a C    22.5738  -11.4108
            22  O5a O    20.2504  -11.4051
            23  C5x C    14.3229  -17.5364
            24  O5x O    13.1583  -18.2002
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   13  18 1 #Down
            18   14  19 2
            19   15  20 1
            20   17  21 1
            21   17  22 2
            22   19  23 1
            23   23  24 2
            24    8  11 1
            25    9  14 1
            26   10  13 1
            27   20  23 1
///
ENTRY       C03750                      Compound
NAME        2,6-Dioxo-6-phenylhexanoate
FORMULA     C12H12O4
MASS        220.0736
REACTION    R03463
ENZYME      1.3.1.40
DBLINKS     PubChem: 6510
            ChEBI: 15707
            3DMET: B00632
            NIKKAJI: J2.747.793C
ATOM        16
            1   C8y C    15.4140  -14.7563
            2   C5a C    16.6248  -15.4518
            3   C8x C    15.4074  -13.3522
            4   C8x C    14.2032  -15.4453
            5   C1b C    17.8354  -14.7563
            6   O5a O    16.6248  -16.8557
            7   C8x C    14.2032  -12.6439
            8   C8x C    12.9924  -14.7563
            9   C1b C    19.0527  -15.4518
            10  C8x C    12.9861  -13.3522
            11  C1b C    20.2633  -14.7563
            12  C5a C    21.4741  -15.4518
            13  C6a C    22.6912  -14.7563
            14  O5a O    21.4741  -16.8557
            15  O6a O    23.9020  -15.4582
            16  O6a O    22.6848  -13.3522
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16    8  10 2
///
ENTRY       C03752                      Compound
NAME        2-Amino-2-deoxy-D-gluconate;
            D-Glucosaminate;
            D-Glucosaminic acid;
            Glucosaminate
FORMULA     C6H13NO6
MASS        195.0743
REMARK
REACTION    R01544 R01962 R04299
PATHWAY     ko00030  Pentose phosphate pathway
ENZYME      1.1.3.-         4.3.1.9
DBLINKS     CAS: 3646-68-2
            PubChem: 6511
            ChEBI: 17784
            3DMET: B04912
            NIKKAJI: J205.566J
ATOM        13
            1   C1c C    22.1273  -15.4707
            2   C1c C    22.1213  -16.8742
            3   C1c C    22.1389  -14.0729
            4   O1a O    20.7295  -15.4648
            5   C1c C    22.1156  -18.2718
            6   O1a O    23.5250  -16.8742
            7   C6a C    22.1447  -12.6693
            8   N1a N    23.5367  -14.0729
            9   C1b C    22.1097  -19.6753
            10  O1a O    23.5134  -18.2718
            11  O6a O    20.9334  -11.9704
            12  O6a O    23.3619  -11.9820
            13  O1a O    20.8927  -20.3684
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
///
ENTRY       C03753                      Compound
NAME        2-Chloro-1,4-naphthoquinone
FORMULA     C10H5ClO2
MASS        191.9978
DBLINKS     CAS: 1010-60-2
            PubChem: 6512
            ChEBI: 28160
            NIKKAJI: J20.958I
ATOM        13
            1   C8y C    17.7985  -14.1075
            2   C8y C    17.7985  -15.5090
            3   C5x C    19.0153  -13.3940
            4   C8x C    16.5818  -13.4130
            5   C5x C    19.0217  -16.2098
            6   C8x C    16.5818  -16.2162
            7   C2y C    20.2385  -14.1012
            8   O5x O    19.0090  -12.0115
            9   C8x C    15.3840  -14.1075
            10  C2x C    20.2450  -15.5155
            11  O5x O    19.0217  -17.5987
            12  C8x C    15.3840  -15.5090
            13  X   Cl   21.4362  -13.4005
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  10 2
            14    9  12 1
///
ENTRY       C03754                      Compound
NAME        2-Methylpropanoyl phosphate;
            2-Methylpropionyl phosphate
FORMULA     C4H9O5P
MASS        168.0188
REACTION    R04002
ENZYME      2.7.2.14
DBLINKS     PubChem: 6513
            ChEBI: 17402
            3DMET: B00633
            NIKKAJI: J2.747.858A
ATOM        10
            1   P1b P    20.2000  -14.4175
            2   O7a O    18.8027  -14.4175
            3   O1c O    21.5973  -14.4175
            4   O1c O    20.2000  -13.0202
            5   O1c O    20.2637  -15.8212
            6   C7a C    17.5923  -15.1194
            7   C1c C    16.3752  -14.4175
            8   O6a O    17.5923  -16.5231
            9   C1a C    15.1648  -15.1194
            10  C1a C    16.3752  -13.0202
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 1
///
ENTRY       C03755                      Compound
NAME        3'-Deoxydihydrostreptomycin
FORMULA     C21H41N7O11
MASS        567.2864
DBLINKS     CAS: 26086-49-7
            PubChem: 6514
            NIKKAJI: J17.056I
ATOM        39
            1   C1y C    29.5419  -21.2563
            2   C1y C    29.9502  -20.0072
            3   C1y C    28.2323  -21.2563
            4   O2a O    31.2175  -22.3557
            5   O2a O    31.4819  -18.6497
            6   O2x O    28.8812  -19.2444
            7   C1y C    27.8361  -20.0072
            8   C1b C    26.9292  -21.9832
            9   C1y C    30.1364  -24.4277
            10  C1y C    31.4518  -17.0279
            11  C1a C    26.5927  -19.5987
            12  O1a O    25.8058  -21.3164
            13  C1y C    30.1364  -25.7490
            14  O2x O    28.9891  -23.7732
            15  C1y C    30.3225  -16.3613
            16  C1y C    32.5990  -16.3613
            17  C1y C    28.9891  -26.4158
            18  C1y C    27.8600  -24.4277
            19  C1y C    30.3225  -15.0399
            20  N1b N    28.4968  -17.1780
            21  C1y C    32.5990  -15.0399
            22  O1a O    33.7282  -17.0100
            23  C1y C    27.8600  -25.7490
            24  O1a O    28.9891  -27.7252
            25  C1b C    26.7309  -23.7732
            26  C1y C    31.4518  -14.3851
            27  O1a O    29.4083  -14.3089
            28  C2c C    27.3675  -16.5234
            29  O1a O    33.7282  -14.3792
            30  O1a O    26.7247  -26.3979
            31  O1a O    25.5956  -24.4277
            32  N1b N    31.4458  -13.0758
            33  N1a N    26.2324  -17.1720
            34  N2a N    27.3735  -15.2142
            35  C2c C    30.3167  -12.4271
            36  N2a N    30.3106  -11.1238
            37  N1a N    29.1874  -13.0818
            38  N1b N    31.3407  -26.4421
            39  C1a C    32.5473  -25.7429
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9    10   5 1 #Down
            10    7  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 1
            28   21  29 1 #Down
            29   23  30 1 #Up
            30   25  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 2
            34   32  35 1
            35   35  36 2
            36   35  37 1
            37    6   7 1
            38   18  23 1
            39   21  26 1
            40   13  38 1 #Up
            41   38  39 1
///
ENTRY       C03756                      Compound
NAME        3'-Nucleoside monophosphate
FORMULA     C5H10O7PR
DBLINKS     PubChem: 6515
ATOM        14
            1   C1y C     0.3000   -0.1172
            2   C1y C     0.0483    0.6690
            3   C1y C     1.1310   -0.1172
            4   O2b O    -0.1897   -0.7862
            5   O2x O     0.7138    1.1517
            6   C1b C    -0.7379    0.9310
            7   C1y C     1.3828    0.6690
            8   O1a O     1.6138   -0.7862
            9   P1b P    -1.0172   -0.7862
            10  O1a O    -1.5276    0.6000
            11  R   R     2.1621    0.9310
            12  O1c O    -1.0207   -1.6103
            13  O1c O    -1.8414   -0.7828
            14  O1c O    -1.0207    0.0379
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14    5   7 1
///
ENTRY       C03757                      Compound
NAME        3,4-Dihydroxymandelonitrile
FORMULA     C8H7NO3
MASS        165.0426
DBLINKS     PubChem: 6516
            NIKKAJI: J2.748.198A
ATOM        12
            1   C8y C    17.7961  -14.0401
            2   C8x C    19.0209  -14.7390
            3   C8x C    16.5904  -14.7390
            4   C1c C    17.7896  -12.6485
            5   C8y C    19.0209  -16.1498
            6   C8x C    16.5904  -16.1498
            7   C3b C    18.9952  -11.9431
            8   O1a O    16.5839  -11.9494
            9   C8y C    17.7961  -16.8616
            10  O1a O    20.2265  -16.8425
            11  N3a N    20.2009  -11.2440
            12  O1a O    17.7896  -18.2533
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 3
            11    9  12 1
            12    6   9 2
///
ENTRY       C03758                      Compound
NAME        Dopamine;
            4-(2-Aminoethyl)-1,2-benzenediol;
            4-(2-Aminoethyl)benzene-1,2-diol;
            3,4-Dihydroxyphenethylamine;
            2-(3,4-Dihydroxyphenyl)ethylamine
FORMULA     C8H11NO2
MASS        153.079
REMARK      Same as: D07870
COMMENT     Neurotransmitter
REACTION    R02080 R02383 R02535 R04084 R04300 R04301 R04305 R05749
            R05750 R08444 R08445 R08447 R08513 R08832 R08835
PATHWAY     ko00350  Tyrosine metabolism
            ko00950  Isoquinoline alkaloid biosynthesis
            ko00965  Betalain biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04080  Neuroactive ligand-receptor interaction
            ko04540  Gap junction
            ko05012  Parkinson's disease
ENZYME      1.4.3.4         1.4.3.21        1.4.99.4        1.10.3.-
            1.14.13.-       1.14.17.1       1.14.18.1       2.1.1.6
            4.1.1.25        4.1.1.28        4.2.1.78        4.3.3.3
            4.3.3.4
DBLINKS     CAS: 51-61-6
            PubChem: 6517
            ChEBI: 18243
            KNApSAcK: C00001408
            PDB-CCD: LDP
            3DMET: B00634
            NIKKAJI: J4.120C
ATOM        11
            1   C8y C    25.9700  -18.5500
            2   C8x C    24.7800  -17.8500
            3   C8x C    25.9700  -19.9500
            4   C1b C    27.2300  -17.8500
            5   C8y C    23.5900  -18.5500
            6   C8x C    24.7800  -20.6500
            7   C1b C    28.4200  -18.5500
            8   C8y C    23.5900  -19.9500
            9   O1a O    22.4000  -17.8500
            10  N1a N    29.6100  -17.8500
            11  O1a O    22.4000  -20.5800
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    6   8 2
///
ENTRY       C03761                      Compound
NAME        3-Hydroxy-3-methylglutarate;
            3-Hydorxy-3-methylglutaric acid;
            beta-Hydroxy-beta-methylglutaric acid;
            Dicrotalic acid;
            3-Hydroxy-3-methylpentanedioic acid;
            Meglutol
FORMULA     C6H10O5
MASS        162.0528
REMARK      Same as: D04897
REACTION    R02083 R02084
ENZYME      2.8.3.13        3.1.2.5
DBLINKS     CAS: 503-49-1
            PubChem: 6518
            ChEBI: 16831
            KNApSAcK: C00001187
            PDB-CCD: MAH
            3DMET: B00635
            NIKKAJI: J6.212J
ATOM        11
            1   C1d C    18.4100  -14.7700
            2   C1b C    19.6192  -14.0689
            3   C1b C    17.2008  -14.0689
            4   C1a C    18.4100  -13.3742
            5   O1a O    18.4100  -16.1721
            6   C6a C    20.8348  -14.7700
            7   C6a C    15.9852  -14.7700
            8   O6a O    20.8285  -16.1721
            9   O6a O    22.0441  -14.0689
            10  O6a O    14.7759  -14.0689
            11  O6a O    15.9915  -16.1721
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    7  11 2
///
ENTRY       C03762                      Compound
NAME        3-Imidazole-2-oxopropanoate
FORMULA     C6H6N2O3
MASS        154.0378
DBLINKS     PubChem: 6519
            NIKKAJI: J2.748.201E
ATOM        11
            1   N4y N    17.4157  -14.6506
            2   C1b C    18.3460  -15.5810
            3   C8x C    15.1505  -14.6506
            4   C8x C    17.4157  -13.3397
            5   C5a C    19.4878  -14.9224
            6   C8x C    15.1505  -13.3397
            7   N5x N    16.2801  -12.6752
            8   C6a C    20.6235  -15.5810
            9   O5a O    19.4878  -13.6056
            10  O6a O    20.6235  -17.0316
            11  O6a O    21.7590  -14.9224
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     8  10 1
            10    8  11 2
            11    6   7 1
///
ENTRY       C03764                      Compound
NAME        4-(Dimethylamino)azobenzene;
            N,N-Dimethyl-4-(phenylazo)benzenamine;
            Dimethyl yellow;
            Methyl yellow;
            4-(Dimethylamino)phenylazobenzene
FORMULA     C14H15N3
MASS        225.1266
REACTION    R04303 R05711
ENZYME      1.7.1.6         1.7.1.11
DBLINKS     CAS: 60-11-7
            PubChem: 6520
            ChEBI: 17903
            3DMET: B00636
            NIKKAJI: J1.922D
ATOM        17
            1   C8y C    19.2713  -14.7124
            2   N2b N    17.9861  -14.6752
            3   C8x C    19.9468  -13.5289
            4   C8x C    19.9592  -15.8835
            5   N2b N    16.5014  -14.6815
            6   C8x C    21.3161  -13.5226
            7   C8x C    21.3037  -15.8774
            8   C8y C    15.1569  -14.6752
            9   C8y C    21.9855  -14.7000
            10  C8x C    14.4751  -15.8587
            11  C8x C    14.4875  -13.4978
            12  N1c N    23.3300  -14.7000
            13  C8x C    13.1306  -15.8587
            14  C8x C    13.1182  -13.5041
            15  C1a C    24.3420  -16.0800
            16  C1a C    24.4269  -13.3925
            17  C8x C    12.4427  -14.6876
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17    7   9 1
            18   14  17 2
///
ENTRY       C03765                      Compound
NAME        4-Hydroxyphenylacetaldehyde;
            2-(4-Hydroxyphenyl)acetaldehyde
FORMULA     C8H8O2
MASS        136.0524
REACTION    R02382 R02695 R02697 R03341 R03358 R03359 R04304 R04305
PATHWAY     ko00350  Tyrosine metabolism
            ko00950  Isoquinoline alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.90        1.2.1.5         1.2.1.29        1.2.1.53
            1.4.3.4         1.4.3.21        1.4.99.4        4.1.1.80
            4.2.1.78        4.2.1.87        4.2.1.88
DBLINKS     CAS: 7339-87-9
            PubChem: 6521
            ChEBI: 15621
            3DMET: B00637
            NIKKAJI: J707.372K
ATOM        10
            1   C8y C    26.4000  -18.9220
            2   C8x C    26.3975  -20.3277
            3   C8x C    25.1944  -18.2063
            4   C1b C    27.6078  -18.2321
            5   C8x C    25.1926  -21.0225
            6   C8x C    23.9693  -18.9128
            7   C4a C    28.8127  -18.9348
            8   C8y C    23.9698  -20.3235
            9   O4a O    30.0235  -18.2500
            10  O1a O    22.7676  -21.0234
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 2
            9     8  10 1
            10    6   8 2
///
ENTRY       C03766                      Compound
NAME        4-Hydroxyphenylacetonitrile;
            4-Hydroxybenzyl cyanide
FORMULA     C8H7NO
MASS        133.0528
REACTION    R02708
ENZYME      1.14.13.42
DBLINKS     CAS: 14191-95-8
            PubChem: 6522
            ChEBI: 16667
            KNApSAcK: C00029532
            3DMET: B00638
            NIKKAJI: J90.701D
ATOM        10
            1   C8y C    15.4494   -9.9355
            2   C8x C    16.6710  -10.6349
            3   C8x C    14.2322  -10.6251
            4   C1b C    15.4513   -8.5464
            5   C8x C    16.6756  -12.0303
            6   C8x C    14.2431  -12.0397
            7   C3b C    16.6620   -7.8504
            8   C8y C    15.4647  -12.7393
            9   N3a N    17.8664   -7.1542
            10  O1a O    15.4693  -14.1347
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 3
            9     8  10 1
            10    6   8 2
///
ENTRY       C03767                      Compound
NAME        4-Oxocyclohexanecarboxylate
FORMULA     C7H10O3
MASS        142.063
REACTION    R04307
ENZYME      1.1.1.226
DBLINKS     PubChem: 6523
            ChEBI: 1921
            3DMET: B00639
            NIKKAJI: J2.748.202C
ATOM        10
            1   C1y C    18.4100  -13.7162
            2   C6a C    18.4037  -12.3214
            3   C1x C    17.2008  -14.4072
            4   C1x C    19.6320  -14.4072
            5   O6a O    19.6129  -11.6302
            6   O6a O    17.1943  -11.6367
            7   C1x C    17.2008  -15.8148
            8   C1x C    19.6320  -15.8148
            9   C5x C    18.4100  -16.5314
            10  O5x O    18.4037  -17.9199
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     9  10 2
            10    8   9 1
///
ENTRY       C03768                      Compound
NAME        4-Substituted phenylacetate
FORMULA     C8H7O2R
DBLINKS     PubChem: 6524
ATOM        11
            1   C8y C    17.8344  -14.3793
            2   C8x C    16.6237  -15.0774
            3   C8x C    19.0515  -15.0774
            4   C1b C    17.8281  -12.9892
            5   C8x C    16.6237  -16.4867
            6   C8x C    19.0515  -16.4867
            7   C6a C    19.0322  -12.2909
            8   C8y C    17.8344  -17.1978
            9   O6a O    20.2365  -12.9892
            10  O6a O    19.0259  -10.8945
            11  R   R    17.8281  -18.5942
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 1
///
ENTRY       C03771                      Compound
NAME        5-Guanidino-2-oxopentanoate;
            5-Guanidino-2-oxo-pentanoate;
            2-Oxo-5-guanidinopentanoate;
            2-Oxo-5-guanidino-pentanoate;
            2-Oxoarginine
FORMULA     C6H11N3O3
MASS        173.08
REACTION    R02923 R02924 R03178 R03250 R08197
PATHWAY     ko00330  Arginine and proline metabolism
            ko00472  D-Arginine and D-ornithine metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.3         2.6.1.21        2.6.1.84        4.1.1.75
DBLINKS     CAS: 3715-10-4
            PubChem: 6525
            ChEBI: 28116
            3DMET: B00640
            NIKKAJI: J616.728D
ATOM        12
            1   C1b C     0.6000    0.1379
            2   C1b C    -0.1207   -0.2759
            3   C5a C     1.3172   -0.2759
            4   C1b C    -0.8379    0.1379
            5   C6a C     2.0345    0.1379
            6   O5a O     1.3172   -1.1035
            7   N1b N    -1.5586   -0.2759
            8   O6a O     2.7552   -0.2759
            9   O6a O     2.0345    0.9655
            10  C2c C    -2.2759    0.1379
            11  N1a N    -2.9897   -0.2759
            12  N2a N    -2.2759    0.9655
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C03772                      Compound
NAME        5beta-Androstane-3,17-dione
FORMULA     C19H28O2
MASS        288.2089
REMARK
REACTION    R01835 R04309 R04310
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50        1.1.1.152       1.3.1.3
DBLINKS     CAS: 1229-12-5
            PubChem: 6526
            ChEBI: 16985
            LIPIDMAPS: LMST02020058
            PDB-CCD: ANO
            3DMET: B01689
            NIKKAJI: J38.550F
ATOM        21
            1   C1y C     0.5207   -0.3276
            2   C1y C    -0.1966    0.0897
            3   C1y C     1.2586    0.0759
            4   C1x C     0.5103   -1.1759
            5   C1z C    -0.9103   -0.3241
            6   C1x C    -0.1862    0.9241
            7   C1z C     1.2793    0.9138
            8   C1x C     2.0586   -0.1931
            9   C1x C    -0.2069   -1.5793
            10  C1y C    -0.9276   -1.1483
            11  C1x C    -1.6414    0.1000
            12  C1a C    -0.9069    0.5207
            13  C1x C     0.5414    1.3379
            14  C5x C     2.0724    1.1690
            15  C1a C     1.3690    1.7517
            16  C1x C     2.5517    0.4931
            17  C1x C    -1.6655   -1.5690
            18  C1x C    -2.3793   -0.3103
            19  O5x O     2.3483    1.9690
            20  C5x C    -2.3793   -1.1552
            21  O5x O    -3.1103   -1.5621
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 2
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
///
ENTRY       C03773                      Compound
NAME        6-Acetyl-beta-D-galactoside
FORMULA     C8H13O7R
REACTION    R02616
ENZYME      2.3.1.18
DBLINKS     PubChem: 6527
            ChEBI: 28250
ATOM        16
            1   C1y C    18.3496  -14.0256
            2   O2x O    19.5664  -13.3238
            3   C1y C    18.3496  -15.4291
            4   C1b C    17.1521  -13.3238
            5   C1y C    20.7832  -14.0256
            6   C1y C    19.5664  -16.1244
            7   O1a O    17.1521  -16.1244
            8   O7a O    16.0769  -14.2316
            9   C1y C    20.7832  -15.4291
            10  O2a O    21.9999  -13.3238
            11  O1a O    19.5664  -17.5215
            12  C7a C    14.8601  -13.5363
            13  O1a O    21.9999  -16.1244
            14  R   R    23.2104  -14.0256
            15  C1a C    14.8538  -12.1392
            16  O6a O    13.6562  -14.2510
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16    6   9 1
///
ENTRY       C03776                      Compound
NAME        N-Acetyl-D-mannosaminolactone
FORMULA     C8H13NO6
MASS        219.0743
DBLINKS     PubChem: 6529
            ChEBI: 28110
            NIKKAJI: J2.748.223F
ATOM        15
            1   C1y C     4.6346   -5.5080
            2   C1y C     3.9163   -5.9213
            3   C7x C     4.6346   -4.6848
            4   N1b N     5.3530   -5.9213
            5   C1y C     3.2020   -5.5080
            6   O1a O     3.9197   -6.7482
            7   O7x O     3.9163   -4.2749
            8   O6a O     5.3530   -4.2749
            9   C5a C     5.3530   -6.7447
            10  C1y C     3.2020   -4.6848
            11  O1a O     2.4940   -5.9213
            12  O5a O     4.6380   -7.1581
            13  C1a C     6.0672   -7.1581
            14  C1b C     2.4940   -4.2749
            15  O1a O     1.8597   -4.8034
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 2
            12    9  13 1
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1
///
ENTRY       C03779                      Compound
NAME        Bis-4-nitrophenyl phosphate
FORMULA     C12H9N2O8P
MASS        340.0097
DBLINKS     CAS: 645-15-8
            PubChem: 6530
            PDB-CCD: B4N
            NIKKAJI: J205.923A
ATOM        23
            1   P1b P    21.5940  -11.6432
            2   O2b O    20.2031  -11.5860
            3   O2b O    21.5305  -13.0406
            4   O1c O    22.9150  -11.6432
            5   O1c O    21.5813  -10.2522
            6   C8y C    18.8121  -11.6495
            7   C8y C    21.5876  -14.4379
            8   C8x C    18.1133  -12.8738
            9   C8x C    18.1198  -10.4316
            10  C8x C    22.8119  -15.1430
            11  C8x C    20.3697  -15.1239
            12  C8x C    16.7160  -12.8803
            13  C8x C    16.7031  -10.4444
            14  C8x C    22.8119  -16.5340
            15  C8x C    20.3762  -16.5403
            16  C8y C    16.0044  -11.6687
            17  C8y C    21.5940  -17.2456
            18  N2b N    14.6070  -11.6815 #+
            19  N2b N    21.6005  -18.6365 #+
            20  O3a O    13.9213  -12.8866
            21  O3a O    13.8956  -10.4701 #-
            22  O3a O    22.7991  -19.4687
            23  O3a O    20.3890  -19.4815 #-
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    7  11 2
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22   19  23 1
            23   13  16 2
            24   15  17 2
///
ENTRY       C03780                      Compound
NAME        Blood coagulation Factor Va
DBLINKS     PubChem: 6531
///
ENTRY       C03781                      Compound
NAME        Complement subcomponent C1s
DBLINKS     PubChem: 6532
///
ENTRY       C03782                      Compound
NAME        D-(1-Aminoethyl)phosphonate;
            D-(1-Aminoethyl)phosphonic acid
FORMULA     C2H8NO3P
MASS        125.0242
DBLINKS     CAS: 6323-97-3
            PubChem: 6533
            PDB-CCD: GG7
            NIKKAJI: J81.190D
ATOM        7
            1   P1b P     0.0000    0.3207
            2   C1c C     0.0000   -0.4276
            3   O1c O     0.7517    0.3207
            4   O1c O     0.0000    1.0724
            5   O1c O    -0.7483    0.3207
            6   C1a C    -0.6483   -0.8034
            7   N1a N     0.6483   -0.8034
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1 #Up
///
ENTRY       C03783                      Compound
NAME        D-Galactosamine 1-phosphate
FORMULA     C6H14NO8P
MASS        259.0457
DBLINKS     PubChem: 6534
            ChEBI: 28207
            NIKKAJI: J2.748.226K
ATOM        16
            1   C1y C    18.8027  -14.0643
            2   O2x O    17.5795  -13.3690
            3   C1y C    18.8027  -15.4615
            4   O2b O    20.0131  -13.3690
            5   C1y C    16.3625  -14.0643
            6   C1y C    17.5795  -16.1697
            7   N1a N    20.0131  -16.1697
            8   P1b P    21.4103  -13.3624
            9   C1y C    16.3625  -15.4615
            10  C1b C    15.1651  -13.3690
            11  O1a O    17.5795  -17.5666
            12  O1c O    22.8138  -13.3624
            13  O1c O    21.4103  -11.9652
            14  O1c O    21.4103  -14.7659
            15  O1a O    15.1651  -16.1697
            16  O1a O    14.0898  -14.2702
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Up
            15   10  16 1
            16    6   9 1
///
ENTRY       C03785                      Compound
NAME        D-Tagatose 1,6-bisphosphate
FORMULA     C6H14O12P2
MASS        339.996
REACTION    R01069 R03236 R03237 R03238 R03239
PATHWAY     ko00052  Galactose metabolism
ENZYME      2.7.1.11        2.7.1.56        2.7.1.144       4.1.2.40
DBLINKS     PubChem: 6535
            ChEBI: 4250
            3DMET: B04913
            NIKKAJI: J2.748.254F
ATOM        20
            1   C1z C    19.7504  -14.4956
            2   O2x O    18.5939  -13.6724
            3   C1y C    19.3125  -15.8612
            4   C1b C    20.4952  -13.6462
            5   O1a O    21.0113  -14.8643
            6   C1y C    17.4506  -14.4956
            7   C1y C    17.8816  -15.8612
            8   O1a O    20.1488  -17.0044
            9   O2b O    21.8933  -13.9206
            10  C1b C    16.0981  -14.0513
            11  O1a O    17.0455  -17.0044
            12  P1b P    23.3045  -13.9142
            13  O2b O    15.0396  -14.9987
            14  O1c O    24.7287  -13.9142
            15  O1c O    23.3045  -12.4963
            16  O1c O    23.3045  -15.3384
            17  P1b P    13.6153  -14.9987
            18  O1c O    12.1975  -14.9987
            19  O1c O    13.6219  -13.5744
            20  O1c O    13.6153  -16.4165
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     6  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20    6   7 1
///
ENTRY       C03786                      Compound
NAME        Deoxynucleoside diphosphate
FORMULA     C5H11O9P2R
REACTION    R04267
ENZYME      2.7.4.13
DBLINKS     PubChem: 6536
ATOM        17
            1   C1y C    20.2417  -15.1690
            2   O2x O    21.3592  -14.3615
            3   C1y C    20.6630  -16.5088
            4   C1b C    18.9076  -14.7360
            5   C1y C    22.5061  -15.1690
            6   C1x C    22.0789  -16.5088
            7   O1a O    19.8438  -17.4340
            8   O2b O    18.6208  -13.3668
            9   R   R    23.8285  -14.7360
            10  P1b P    17.2165  -13.3668
            11  O2c O    15.8181  -13.3668
            12  O1c O    17.2165  -11.9684
            13  O1c O    17.2107  -14.7651
            14  P1b P    14.4197  -13.3668
            15  O1c O    13.0154  -13.3668
            16  O1c O    14.4197  -11.9684
            17  O1c O    14.4138  -14.7651
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Up
            9     8  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17    5   6 1
///
ENTRY       C03788                      Compound
NAME        Microsomal-membrane protein
FORMULA     C4H6N2O3R2
REACTION    R04312
ENZYME      2.7.99.1
DBLINKS     PubChem: 6537
ATOM        11
            1   C1c C    27.7646  -22.0083
            2   C5a C    26.5482  -22.7126
            3   N1b N    27.7646  -20.6115
            4   C1b C    28.9695  -22.7126
            5   N1b N    25.3376  -22.0083
            6   O5a O    26.5482  -24.1153
            7   C5a C    26.5482  -19.9130
            8   O1a O    30.1802  -22.0083
            9   R   R    24.1270  -22.7126
            10  O5a O    26.5482  -18.5161
            11  R   R    25.3376  -20.6115
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C03789                      Compound
NAME        N,6-O-Disulfo-D-glucosamine;
            N2,6-Disulfo-D-glucosamine
FORMULA     C6H13NO11S2
MASS        338.993
REACTION    R03216 R04512 R06143
ENZYME      3.1.6.11        3.2.1.56
DBLINKS     PubChem: 6538
            ChEBI: 17316
            PDB-CCD: SGN
            NIKKAJI: J2.748.269D
ATOM        20
            1   C1y C    19.3462  -16.1368
            2   C1y C    18.0865  -16.8158
            3   C1y C    19.2948  -14.7727
            4   N1b N    20.5111  -16.8220
            5   C1y C    16.9153  -16.1306
            6   O1a O    18.0801  -18.2547
            7   O2x O    18.1051  -14.0875
            8   O1a O    20.4723  -14.1061
            9   S4a S    22.5528  -16.7708
            10  C1y C    16.9153  -14.7664
            11  O1a O    15.7442  -16.8097
            12  O1d O    22.5528  -15.4190
            13  O1d O    23.9047  -16.7769
            14  O1d O    22.5465  -18.1287
            15  C1b C    15.7442  -14.0875
            16  O2a O    15.7442  -12.7294
            17  S4a S    14.3924  -12.7232
            18  O1d O    14.3924  -11.3714
            19  O1d O    13.0344  -12.7232
            20  O1d O    14.3862  -14.0812
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19   17  20 2
            20    7  10 1
///
ENTRY       C03790                      Compound
NAME        N-(Carboxymethyl)-D-alanine;
            Strombine
FORMULA     C5H9NO4
MASS        147.0532
REACTION    R00368
ENZYME      1.5.1.22
DBLINKS     PubChem: 6539
            ChEBI: 16439
            NIKKAJI: J1.253.696H
ATOM        10
            1   C1c C    19.1766  -14.5011
            2   N1b N    19.1766  -15.9908
            3   C6a C    20.3520  -13.8231
            4   C1a C    18.0073  -13.8231
            5   C1b C    17.7212  -17.0232
            6   O6a O    21.5213  -14.5011
            7   O6a O    20.3520  -12.4734
            8   C6a C    16.5519  -16.3452
            9   O6a O    15.3827  -17.0294
            10  O6a O    16.4882  -15.0655
BOND        9
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C03791                      Compound
NAME        N-Acetyl-alpha-melanotropin
DBLINKS     PubChem: 6540
///
ENTRY       C03792                      Compound
NAME        N-Acyl-D-mannosaminolactone
FORMULA     C7H10NO6R
REACTION    R02651
ENZYME      1.1.1.233
DBLINKS     PubChem: 6541
ATOM        15
            1   C1y C    29.8916  -19.8708
            2   C1y C    28.6719  -20.5685
            3   C7x C    29.8916  -18.4740
            4   N1b N    31.1113  -20.5685
            5   C1y C    27.4590  -19.8708
            6   O1a O    28.6777  -21.9713
            7   O7x O    28.6719  -17.7749
            8   O6a O    31.1113  -17.7749
            9   C5a C    31.1113  -21.9654
            10  C1y C    27.4590  -18.4740
            11  O1a O    26.2569  -20.5685
            12  O5a O    29.8974  -22.6704
            13  R   R    32.3241  -22.6704
            14  C1b C    26.2569  -17.7749
            15  O1a O    25.1861  -18.6742
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 2
            12    9  13 1
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1
///
ENTRY       C03793                      Compound
NAME        N6,N6,N6-Trimethyl-L-lysine
FORMULA     C9H20N2O2
MASS        188.1525
REACTION    R03451 R04313
PATHWAY     ko00310  Lysine degradation
ENZYME      1.14.11.8       3.4.-.-
DBLINKS     PubChem: 6542
            ChEBI: 17311
            PDB-CCD: M3L
            3DMET: B01691
            NIKKAJI: J839.325G
ATOM        13
            1   N1d N    -2.1034    0.1897 #+
            2   C1b C    -1.3897   -0.2241
            3   C1a C    -2.8207   -0.2241
            4   C1a C    -2.1034    1.0138
            5   C1a C    -1.8897   -0.6103
            6   C1b C    -0.6759    0.1897
            7   C1b C     0.0379   -0.2241
            8   C1b C     0.7517    0.1897
            9   C1c C     1.4690   -0.2241
            10  C6a C     2.1828    0.1897
            11  N1a N     1.4690   -1.0483
            12  O6a O     2.1828    1.0138
            13  O7a O     2.8966   -0.2241 #-
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 1 #Up
            11   10  12 2
            12   10  13 1
///
ENTRY       C03794                      Compound
NAME        N6-(1,2-Dicarboxyethyl)-AMP;
            N6-(1,2-Dicarboxyethyl)AMP;
            Adenylosuccinate;
            Adenylosuccinic acid
FORMULA     C14H18N5O11P
MASS        463.074
REACTION    R01083 R01135
PATHWAY     ko00230  Purine metabolism
            ko00250  Alanine, aspartate and glutamate metabolism
            ko01100  Metabolic pathways
ENZYME      4.3.2.2         6.3.4.4
DBLINKS     CAS: 19046-78-7
            PubChem: 6543
            ChEBI: 15919
            KNApSAcK: C00007229
            PDB-CCD: 2SA
            3DMET: B04914
            NIKKAJI: J37.503I
ATOM        31
            1   N4y N    31.0103  -22.7598
            2   C8y C    29.7233  -22.3411
            3   C1y C    30.1480  -25.0403
            4   C8x C    31.8038  -21.6601
            5   C8y C    29.7233  -20.9790
            6   N5x N    28.5298  -23.0222
            7   O2x O    29.0233  -24.2219
            8   C1y C    29.7358  -26.3149
            9   N5x N    31.0167  -20.5730
            10  C8y C    28.5423  -20.2854
            11  C8x C    27.3364  -22.2786
            12  C1y C    27.9238  -25.0153
            13  C1y C    28.3549  -26.3149
            14  O1a O    30.5417  -27.4084
            15  N1b N    28.5548  -18.9297
            16  N5x N    27.3489  -20.9665
            17  C1b C    26.6305  -24.6154
            18  O1a O    27.5801  -27.4209
            19  C1c C    28.4299  -17.3365
            20  O2b O    25.2746  -24.6154
            21  C1b C    27.2489  -16.6615
            22  C6a C    29.6044  -16.6615
            23  P1b P    23.9125  -24.6154
            24  C6a C    26.0744  -17.3365
            25  O6a O    30.7855  -17.3365
            26  O6a O    29.5983  -15.2995
            27  O1c O    22.5567  -24.6154
            28  O1c O    23.9125  -25.9775
            29  O1c O    23.9125  -23.2595
            30  O6a O    24.8997  -16.6553
            31  O6a O    26.0805  -18.6985
BOND        33
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   19  15 1 #Up
            19   17  20 1
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   23  28 1
            28   23  29 2
            29   24  30 1
            30   24  31 2
            31    5   9 1
            32   11  16 1
            33   12  13 1
///
ENTRY       C03795                      Compound
NAME        N6-Methyl-2'-deoxyadenosine
FORMULA     C11H15N5O3
MASS        265.1175
DBLINKS     CAS: 2002-35-9
            PubChem: 6544
            NIKKAJI: J246.052A
ATOM        19
            1   N4y N    20.8941  -14.6788
            2   C8y C    19.6177  -14.2576
            3   C1y C    20.0391  -16.9344
            4   C8x C    21.6812  -13.5821
            5   C8y C    19.6177  -12.9129
            6   N5x N    18.4342  -14.9329
            7   O2x O    18.9237  -16.1288
            8   C1x C    19.6301  -18.1986
            9   N5x N    20.9004  -12.5100
            10  C8y C    18.4464  -12.2189
            11  C8x C    17.2444  -14.1956
            12  C1y C    17.8331  -16.9159
            13  C1y C    18.2606  -18.1986
            14  N5x N    17.1929  -12.8942
            15  N1b N    18.4527  -10.8742
            16  C1b C    16.5504  -16.5193
            17  O1a O    17.4161  -19.1553
            18  C1a C    17.2940  -10.1926
            19  O1a O    15.2057  -16.5193
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   15  18 1
            18   16  19 1
            19    5   9 1
            20   11  14 1
            21   12  13 1
///
ENTRY       C03796                      Compound
NAME        Oleandomycin 2'-O-phosphate
FORMULA     C35H62NO15P
MASS        767.3857
REMARK
REACTION    R03780
ENZYME      2.7.1.136
DBLINKS     PubChem: 6545
            ChEBI: 16021
            3DMET: B01692
            NIKKAJI: J2.748.286D
ATOM        52
            1   C1z C    24.5694  -15.8813
            2   C1x C    24.8962  -14.6614
            3   O2x O    25.7892  -15.5485
            4   C1x C    24.5694  -17.1712
            5   C5x C    23.4546  -15.2393
            6   C1y C    25.7017  -17.8072
            7   C1y C    22.3516  -15.8813
            8   O5x O    23.4546  -13.9844
            9   C1y C    25.7134  -19.1146
            10  C1a C    26.8047  -17.1595
            11  C1y C    22.3516  -17.1712
            12  C1a C    21.2426  -15.2393
            13  O2a O    30.5517  -19.6983
            14  C1y C    24.5870  -19.7858
            15  C1y C    21.2252  -17.8072
            16  O1a O    23.4489  -17.8072
            17  C1y C    30.5517  -22.2255
            18  C1y C    24.5927  -21.0932
            19  C1a C    23.4663  -19.0154
            20  C1y C    21.2076  -19.1029
            21  C1a C    20.1220  -17.1595
            22  C1y C    30.5517  -23.4978
            23  O2x O    29.4370  -21.5893
            24  O2a O    25.7017  -22.5056
            25  C1y C    23.4606  -21.7468
            26  O7x O    22.3282  -19.7566
            27  C1a C    20.0929  -19.7332
            28  C1y C    29.4370  -24.1398
            29  O2b O    31.6607  -24.1398
            30  C1y C    28.3340  -22.2255
            31  C1y C    25.6958  -24.8752
            32  C7x C    22.3166  -21.0989
            33  C1a C    23.4663  -23.0191
            34  C1x C    28.3340  -23.4978
            35  N1c N    29.4370  -25.4180
            36  P1b P    32.9272  -24.1398
            37  C1a C    27.2307  -21.5893
            38  C1x C    25.6958  -26.1534
            39  O2x O    24.5870  -24.2390
            40  O6a O    21.2135  -21.7294
            41  C1a C    28.3340  -26.0541
            42  C1a C    30.5460  -26.0541
            43  O1c O    34.1995  -24.1398
            44  O1c O    32.9272  -22.8616
            45  O1c O    32.9272  -25.4180
            46  C1y C    24.5870  -26.7954
            47  C1y C    23.4837  -24.8752
            48  C1y C    23.4837  -26.1534
            49  O2a O    24.5810  -28.0735
            50  C1a C    22.3924  -24.2390
            51  O1a O    22.3924  -26.7954
            52  C1a C    23.4837  -28.7039
BOND        55
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 1 #Down
            10    7  11 1
            11    7  12 1 #Up
            12    9  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   11  16 1 #Up
            16   17  13 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   15  21 1 #Down
            21   17  22 1
            22   17  23 1
            23   18  24 1 #Down
            24   18  25 1
            25   20  26 1
            26   20  27 1 #Down
            27   22  28 1
            28   22  29 1 #Down
            29   23  30 1
            30   31  24 1 #Up
            31   25  32 1
            32   25  33 1 #Up
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   30  37 1 #Up
            37   31  38 1
            38   31  39 1
            39   32  40 2
            40   35  41 1
            41   35  42 1
            42   36  43 1
            43   36  44 1
            44   36  45 2
            45   38  46 1
            46   39  47 1
            47   46  48 1
            48   46  49 1 #Down
            49   47  50 1 #Down
            50   48  51 1 #Up
            51   49  52 1
            52    2   3 1
            53   26  32 1
            54   30  34 1
            55   47  48 1
///
ENTRY       C03797                      Compound
NAME        Oxidized Photinus luciferin
FORMULA     C10H6N2O2S2
MASS        249.9871
REACTION    R04036
ENZYME      1.13.12.7
DBLINKS     PubChem: 6546
            ChEBI: 16792
            PDB-CCD: OLU
            NIKKAJI: J1.760.725A
ATOM        16
            1   C8x C    17.5094  -16.1252
            2   C8y C    17.5094  -14.7235
            3   C8x C    18.7008  -14.0227
            4   C8y C    19.9624  -14.7235
            5   C8y C    19.9624  -16.1252
            6   C8x C    18.7008  -16.8260
            7   S2x S    21.2939  -14.3029
            8   C8y C    22.0649  -15.4243
            9   N5x N    21.2939  -16.5458
            10  C2y C    23.4667  -15.4243
            11  N2x N    24.2979  -16.5682
            12  C5x C    25.6427  -16.1312
            13  C1x C    25.6426  -14.7173
            14  S2x S    24.2978  -14.2803
            15  O1a O    16.3238  -14.0455
            16  O5x O    26.7458  -16.9322
BOND        18
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 1
            18   12  16 2
///
ENTRY       C03798                      Compound
NAME        Peptidylproline (omega=180)
FORMULA     C6H8N2O2R2
REACTION    R04273
ENZYME      5.2.1.8
DBLINKS     PubChem: 6547
ATOM        12
            1   R   R    17.2200  -20.5100
            2   C5a C    18.4324  -19.8100
            3   N1y N    19.6449  -20.5100
            4   O5a O    18.4324  -18.4100
            5   C1y C    20.8573  -19.8100
            6   C5a C    20.8573  -18.4100
            7   N1b N    22.0697  -17.7100
            8   O5a O    19.6449  -17.7100
            9   C1x C    19.9360  -21.8794
            10  C1x C    21.3283  -22.0258
            11  C1x C    21.8977  -20.7468
            12  R   R    22.0697  -16.3100
BOND        12
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     3   9 1
            9     9  10 1
            10   10  11 1
            11    5  11 1 #Down
            12    7  12 1
///
ENTRY       C03799                      Compound
NAME        Polyprenylphosphate-glucose
FORMULA     C11H21O9P(C5H8)n
REMARK
REACTION    R03190
ENZYME      2.4.1.78
DBLINKS     PubChem: 6548
ATOM        26
            1   C1y C    22.7022  -20.9808
            2   O2x O    21.6257  -20.2375
            3   C1y C    22.7022  -22.4868
            4   O2b O    23.7789  -20.2375
            5   C1y C    20.5491  -20.9808
            6   C1y C    21.6257  -23.2431
            7   O1a O    23.7789  -23.2431
            8   P1b P    25.0261  -20.2375
            9   C1y C    20.5491  -22.4868
            10  C1b C    19.4939  -20.2375
            11  O1a O    21.6310  -24.7490
            12  O2b O    26.2678  -20.2440
            13  O1c O    25.0313  -18.7250
            14  O1c O    25.0313  -21.7435
            15  O1a O    19.4939  -23.2431
            16  O1a O    18.5345  -21.2005
            17  C1b C    27.8295  -19.6751
            18  C2b C    28.9007  -20.4249
            19  C2c C    29.9772  -19.6751
            20  C1b C    31.0539  -20.4249
            21  C1a C    29.9772  -18.1692
            22  C1b C    32.6154  -19.4296
            23  C2b C    33.6921  -20.1857
            24  C2c C    34.7633  -19.4296
            25  C1a C    35.8398  -20.1857
            26  C1a C    34.7633  -17.9301
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16   12  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26    6   9 1
BRACKET     1    27.1600  -20.6500   27.1600  -19.1100
            1    31.7100  -19.1100   31.7100  -20.6500
            1  n
  ORIGINAL  1   17  18  19  20  21
  REPEAT    1
///
ENTRY       C03800                      Compound
NAME        Protein S-methyl-L-cysteine
FORMULA     C5H8N2O2SR2
REACTION    R04314
ENZYME      2.1.1.63
DBLINKS     PubChem: 6549
ATOM        12
            1   C1c C    -0.1793   -0.1724
            2   C5a C    -0.8931   -0.5862
            3   N1b N    -0.1793    0.6517
            4   C1b C     0.5345   -0.5862
            5   N1b N    -1.6069   -0.1724
            6   O5a O    -0.8931   -1.4103
            7   C5a C     0.5345    1.0655
            8   S2a S     1.2483   -0.1724
            9   R   R    -2.3241   -0.5862
            10  O5a O     1.2483    0.6517
            11  R   R     0.5345    1.8897
            12  C1a C     1.9655   -0.5828
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
///
ENTRY       C03801                      Compound
NAME        Pteroylpoly-gamma-glutamate
FORMULA     C24H26N8O9(C5H7NO3)n
DBLINKS     PubChem: 6550
ATOM        50
            1   C8y C    -5.2690   -0.7414
            2   C8y C    -5.2690   -1.3379
            3   N5x N    -4.7517   -0.4345
            4   C8y C    -5.7862   -0.4448
            5   N5x N    -4.7483   -1.6345
            6   N5x N    -5.7862   -1.6379
            7   C8y C    -4.2310   -0.7345
            8   N4x N    -6.3000   -0.7414
            9   O5x O    -5.7862    0.1448
            10  C8x C    -4.2276   -1.3379
            11  C8y C    -6.3000   -1.3379
            12  C1b C    -3.7241   -0.4379
            13  N1a N    -6.8103   -1.6310
            14  N1b N    -3.2103   -0.7345
            15  C8y C    -2.6931   -0.4345
            16  C8x C    -2.1828   -0.7310
            17  C8x C    -2.7000    0.1621
            18  C8x C    -1.6690   -0.4310
            19  C8x C    -2.1897    0.4586
            20  C8y C    -1.6724    0.1621
            21  C5a C    -1.1586    0.4621
            22  N1b N    -0.6414    0.1655
            23  O5a O    -1.1586    1.0552
            24  C1c C    -0.1276    0.4655
            25  C1b C     0.3862    0.1690
            26  C6a C    -0.1276    1.0586
            27  C1b C     0.9034    0.4655
            28  O6a O     0.3828    1.3552
            29  O6a O    -0.6448    1.3552
            30  C5a C     1.4172    0.1724
            31  N1b N     2.1379    0.4690
            32  O5a O     1.4172   -0.4241
            33  C1c C     2.6517    0.1724
            34  C5a C     3.1655    0.4690
            35  C1b C     2.6517   -0.4207
            36  N1b N     3.9207    0.1724
            37  O5a O     3.1655    1.0621
            38  C1b C     3.1655   -0.7207
            39  C1c C     4.4345    0.4690
            40  C6a C     3.1655   -1.3138
            41  C1b C     4.4345    1.0621
            42  C6a C     4.9517    0.1724
            43  O6a O     3.6828   -1.6103
            44  O6a O     2.6517   -1.6103
            45  C1b C     4.9517    1.3621
            46  O6a O     5.4655    0.4690
            47  O6a O     4.9517   -0.4207
            48  C6a C     4.9517    1.9552
            49  O6a O     5.4655    2.2517
            50  O6a O     4.4345    2.2517
BOND        52
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32   31  33 1
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 2
            37   35  38 1
            38   36  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   40  43 1
            43   40  44 2
            44   41  45 1
            45   42  46 1
            46   42  47 2
            47   45  48 1
            48   48  49 1
            49   48  50 2
            50    7  10 1
            51    8  11 1
            52   19  20 1
BRACKET     1     1.6724    0.0310    1.6724    0.6310
            1     3.4207    0.6414    3.4207    0.0310
            1  n
  ORIGINAL  1   31  33  34  35  37  38  40  43  44
  REPEAT    1
///
ENTRY       C03802                      Compound
NAME        Ribonucleoside triphosphate
FORMULA     C5H12O13P3R
REACTION    R04315
ENZYME      1.17.4.2
DBLINKS     PubChem: 6551
            ChEBI: 17972
ATOM        22
            1   C1y C    28.9264  -16.1655
            2   C1y C    29.3355  -17.4860
            3   C1b C    27.6060  -15.7331
            4   O2x O    30.0309  -15.3591
            5   C1y C    30.7319  -17.4860
            6   O1a O    28.5291  -18.6079
            7   O2b O    27.3255  -14.3718
            8   C1y C    31.1585  -16.1655
            9   O1a O    31.5442  -18.6079
            10  P1b P    25.9349  -14.3718
            11  O2c O    24.5619  -14.3718
            12  O1c O    25.9349  -12.9929
            13  O1c O    25.9292  -15.7565
            14  P1b P    23.1771  -14.3718
            15  O2c O    21.7981  -14.3718
            16  O1c O    23.1771  -12.9929
            17  O1c O    23.1713  -15.7565
            18  P1b P    20.4075  -14.3718
            19  O1c O    19.0286  -14.3718
            20  O1c O    20.4075  -12.9929
            21  O1c O    20.4018  -15.7565
            22  R   R    32.4790  -15.7298
BOND        22
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    5   8 1
            22    8  22 1 #Up
///
ENTRY       C03803                      Compound
NAME        Ribosomal-protein L-alanine;
            Ribosomal-protein N-terminal-L-alanine
FORMULA     C3H7N2OR
REACTION    R04316
ENZYME      2.3.1.128
DBLINKS     PubChem: 6552
ATOM        7
            1   C1c C    25.9700  -22.0500
            2   C5a C    27.1600  -22.7500
            3   C1a C    25.9700  -20.6500
            4   N1a N    24.7100  -22.7500
            5   N1b N    28.3500  -22.0500
            6   O5a O    27.1600  -24.1500
            7   R   R    29.6100  -22.7500
BOND        6
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     5   7 1
///
ENTRY       C03804                      Compound
NAME        S-Methyl-1-thio-D-glycerate
FORMULA     C4H8O3S
MASS        136.0194
REACTION    R04317
ENZYME      3.1.3.14
DBLINKS     PubChem: 6553
            ChEBI: 17163
            3DMET: B00641
            NIKKAJI: J2.749.470F
ATOM        8
            1   C1c C     0.3586   -0.2069
            2   C5a C    -0.3621    0.2103
            3   C1b C     1.0724    0.2103
            4   O1a O     0.3586   -1.0345
            5   S2a S    -1.0793   -0.2069
            6   O5a O    -0.3621    1.0379
            7   O1a O     1.7966   -0.2069
            8   C1a C    -1.7828    0.1966
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
///
ENTRY       C03805                      Compound
NAME        Stearoylglycerone phosphate
FORMULA     C21H41O7P
MASS        436.259
DBLINKS     PubChem: 6554
            ChEBI: 36476
            NIKKAJI: J2.749.477C
ATOM        29
            1   O7a O    15.4099  -14.1047
            2   C7a C    15.4033  -12.6986
            3   C1b C    14.1917  -14.8110
            4   C1b C    16.6215  -11.9925
            5   O6a O    14.1851  -11.9859
            6   C5a C    14.1917  -16.2235
            7   C1b C    17.8460  -12.6986
            8   C1b C    14.1917  -17.6230
            9   O5a O    15.5978  -16.2235
            10  C1b C    19.0642  -11.9925
            11  O2b O    15.4099  -18.3293
            12  C1b C    20.2824  -12.6986
            13  P1b P    16.8223  -18.3293
            14  C1b C    21.5070  -11.9925
            15  O1c O    16.7898  -19.7095
            16  O1c O    16.7847  -16.9428
            17  O1c O    18.0276  -18.3098
            18  C1b C    22.7251  -12.6986
            19  C1b C    23.9431  -11.9925
            20  C1b C    23.9431  -10.5864
            21  C1b C    22.7251   -9.8801
            22  C1b C    21.5070  -10.5864
            23  C1b C    20.2824   -9.8801
            24  C1b C    19.0642  -10.5864
            25  C1b C    17.8460   -9.8801
            26  C1b C    16.6215  -10.5864
            27  C1b C    15.4033   -9.8801
            28  C1b C    14.1787  -10.5864
            29  C1a C    12.9606   -9.8801
BOND        28
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
///
ENTRY       C03806                      Compound
NAME        Substituted beta-amino acid
REACTION    R03743
ENZYME      3.5.2.6
DBLINKS     PubChem: 6555
///
ENTRY       C03808                      Compound
NAME        [Pyruvate kinase] phosphate
FORMULA     C4H7N2O6PR2
REACTION    R03993
ENZYME      3.1.3.49
DBLINKS     PubChem: 6556
ATOM        15
            1   C1c C    27.7646  -22.0083
            2   C5a C    26.5482  -22.7126
            3   N1b N    27.7646  -20.6115
            4   C1b C    28.9695  -22.7126
            5   N1b N    25.3376  -22.0083
            6   O5a O    26.5482  -24.1153
            7   C5a C    26.5482  -19.9130
            8   O2b O    30.1802  -22.0083
            9   R   R    24.1270  -22.7126
            10  O5a O    26.5482  -18.5161
            11  R   R    25.3376  -20.6115
            12  P1b P    31.5802  -22.0083
            13  O1c O    31.5802  -23.4083
            14  O1c O    32.9802  -22.0083
            15  O1c O    31.5802  -20.6083
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 2
            13   12  14 1
            14   12  15 1
///
ENTRY       C03809                      Compound
NAME        [Tyrosine aminotransferase]
DBLINKS     PubChem: 6557
///
ENTRY       C03811                      Compound
NAME        alpha-D-Glucose 3-phosphate
FORMULA     C6H13O9P
MASS        260.0297
DBLINKS     PubChem: 6558
            ChEBI: 27818
            NIKKAJI: J2.749.484F
ATOM        16
            1   C1y C    18.9723  -14.0522
            2   C1y C    17.7631  -13.3512
            3   C1y C    20.1943  -13.3512
            4   O2b O    18.9723  -15.4479
            5   C1y C    17.7631  -11.9490
            6   O1a O    16.5604  -14.0522
            7   C1y C    20.1943  -11.9490
            8   O1a O    21.4099  -14.0522
            9   P1b P    18.9723  -16.8436
            10  O2x O    18.9723  -11.2480
            11  C1b C    16.5604  -11.2480
            12  O1a O    21.4099  -11.2480
            13  O1c O    20.3743  -16.8436
            14  O1c O    17.5765  -16.8436
            15  O1c O    18.9723  -18.2457
            16  O1a O    15.4927  -12.1549
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1
            16    7  10 1
///
ENTRY       C03817                      Compound
NAME        (S)-3-(Imidazol-5-yl)lactate
FORMULA     C6H8N2O3
MASS        156.0535
REACTION    R04185 R04186
ENZYME      1.1.1.111
DBLINKS     PubChem: 6562
            ChEBI: 16373
            NIKKAJI: J1.087.294D
ATOM        11
            1   C8y C    19.5879  -15.1200
            2   C1b C    18.4475  -14.4622
            3   C8x C    19.5879  -16.4354
            4   N4x N    20.7162  -14.4622
            5   C1c C    17.3071  -15.1200
            6   N5x N    21.8568  -16.4354
            7   C8x C    21.8568  -15.1259
            8   C6a C    16.1726  -14.4622
            9   O1a O    17.3071  -16.4294
            10  O6a O    16.1726  -13.1468
            11  O6a O    15.0382  -15.1200
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     8  10 1
            10    8  11 2
            11    6   7 2
///
ENTRY       C03819                      Compound
NAME        1-Acylglycerophosphoinositol;
            1-Acyl-sn-glycero-3-phosphoinositol
FORMULA     C10H18O12PR
REMARK
REACTION    R03360 R09034
PATHWAY     ko00564  Glycerophospholipid metabolism
ENZYME      2.3.1.-         3.1.1.52
DBLINKS     PubChem: 6563
            ChEBI: 28914
ATOM        24
            1   C1y C    28.7763  -22.4257
            2   C1y C    30.0051  -21.7408
            3   C1y C    28.7635  -23.8336
            4   O2b O    27.5795  -21.7152
            5   C1y C    31.2209  -22.4576
            6   O1a O    30.0242  -20.3458
            7   C1y C    29.9602  -24.5441
            8   O1a O    27.5539  -24.5119
            9   P1b P    26.1842  -21.7281
            10  C1y C    31.1890  -23.8592
            11  O1a O    32.4369  -21.7858
            12  O1a O    29.9410  -25.9327
            13  O2b O    24.7956  -21.7408
            14  O1c O    26.1714  -20.3329
            15  O1c O    26.1970  -23.1169
            16  O1a O    32.3795  -24.5760
            17  C1b C    24.0851  -20.5441
            18  C1c C    22.6900  -20.5633
            19  C1b C    21.9796  -19.3665
            20  O1a O    22.0117  -21.7793
            21  O7a O    22.6644  -18.0109
            22  C7a C    24.1299  -18.0303
            23  O6a O    24.7316  -16.7824
            24  R   R    24.7572  -19.1951
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   22  23 2
            23   22  24 1
            24    7  10 1
///
ENTRY       C03820                      Compound
NAME        1-Alkyl-2-acetyl-sn-glycerol;
            2-Acetyl-1-alkyl-sn-glycerol;
            1-O-Alkyl-2-acetyl-sn-glycerol
FORMULA     C5H9O4R
REMARK
REACTION    R03454 R04043 R04321 R04363
PATHWAY     ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.125       2.7.8.2         3.1.1.71        3.1.3.59
DBLINKS     PubChem: 6564
            ChEBI: 16291
ATOM        10
            1   C1c C    26.0059  -21.4214
            2   O7a O    27.1563  -20.7606
            3   C1b C    24.8557  -20.7606
            4   C1b C    26.0515  -23.3730
            5   C7a C    28.3125  -21.4214
            6   O2a O    24.8557  -19.4268
            7   O1a O    27.2077  -24.0398
            8   C1a C    28.3763  -22.7551
            9   O6a O    29.4627  -20.7544
            10  R   R    26.0059  -18.7599
BOND        9
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
///
ENTRY       C03822                      Compound
NAME        2,6-Dichlorophenolindophenol sodium salt;
            2,6-Dichloroindophenol sodium salt
FORMULA     C12H6Cl2NO2. Na
MASS        288.9673
DBLINKS     CAS: 620-45-1
            PubChem: 6565
            NIKKAJI: J9.444G
ATOM        18
            1   C2y C    -0.5448   -0.6138
            2   N2b N     0.1690   -1.0241
            3   C2x C    -1.2586   -1.0241
            4   C2x C    -0.5448    0.2103
            5   C8y C     0.8828   -0.6103
            6   C2y C    -1.9759   -0.6138
            7   C2y C    -1.2586    0.6241
            8   C8x C     1.5931   -1.0241
            9   C8x C     0.8759    0.2103
            10  C5x C    -1.9759    0.2103
            11  X   Cl   -2.6897   -1.0276
            12  X   Cl   -1.2586    1.4483
            13  C8x C     2.3069   -0.6103
            14  C8x C     1.5931    0.6241
            15  O5x O    -2.6897    0.6241
            16  C8y C     2.3069    0.2138
            17  O0  O     3.0207    0.6276 #-
            18  Z   Na    1.4448    1.7552 #+
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 2
            15   13  16 2
            16   16  17 1
            17    7  10 1
            18   14  16 1
///
ENTRY       C03823                      Compound
NAME        2-(2-Hydroxyacyl)sphingosine
FORMULA     C20H38NO4R
REACTION    R04322
ENZYME      2.4.1.45
DBLINKS     PubChem: 6566
ATOM        26
            1   C1c C    13.5459  -13.6922
            2   C1c C    14.7684  -12.9910
            3   N1b N    13.5459  -15.0884
            4   C1b C    12.3362  -12.9910
            5   C2b C    15.9778  -13.6922
            6   O1a O    14.7684  -11.5882
            7   C5a C    14.7684  -15.7769
            8   O1a O    11.1268  -13.6922
            9   C2b C    17.1875  -12.9910
            10  C1c C    14.7813  -17.1729
            11  O5a O    15.9715  -15.0626
            12  C1b C    18.4037  -13.6922
            13  O1a O    13.5780  -17.8872
            14  R   R    16.0036  -17.8614
            15  C1b C    19.6131  -12.9910
            16  C1b C    20.8293  -13.6922
            17  C1b C    22.0387  -12.9910
            18  C1b C    23.2420  -13.6922
            19  C1b C    24.4580  -13.0036
            20  C1b C    25.6611  -13.7116
            21  C1b C    25.7061  -15.1141
            22  C1b C    24.4901  -15.8090
            23  C1b C    23.2934  -15.0819
            24  C1b C    22.0645  -15.7575
            25  C1b C    20.8677  -15.0305
            26  C1a C    19.6389  -15.7060
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
///
ENTRY       C03824                      Compound
NAME        2-Aminomuconate semialdehyde;
            2-Aminomuconate 6-semialdehyde
FORMULA     C6H7NO3
MASS        141.0426
REACTION    R03889 R04323 R05405
PATHWAY     ko00380  Tryptophan metabolism
            ko00626  Naphthalene and anthracene degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.32        1.13.11.-       4.1.1.45
DBLINKS     PubChem: 6567
            ChEBI: 15745
            KNApSAcK: C00007492
            3DMET: B00642
            NIKKAJI: J1.127.187A
ATOM        10
            1   C2c C    19.1355  -12.8035
            2   C2b C    17.9009  -12.2244
            3   C6a C    19.1355  -13.8600
            4   N1a N    20.3448  -12.3071
            5   C2b C    16.5071  -12.9754
            6   O6a O    18.1999  -14.3628
            7   O6a O    20.1857  -14.4200
            8   C2b C    16.5133  -15.2284
            9   C4a C    17.7291  -15.9157
            10  O4a O    17.7418  -17.3031
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2
            8     8   9 1
            9     9  10 2
///
ENTRY       C03826                      Compound
NAME        2-Dehydro-3-deoxy-D-xylonate;
            2-Dehydro-3-deoxy-D-arabinonate;
            2-Dehydro-3-deoxy-D-pentonate;
            (4S)-4,5-Dihydroxy-2-oxopentanoate
FORMULA     C5H8O5
MASS        148.0372
REACTION    R01782 R02429 R03032 R04375
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
ENZYME      1.1.1.-         4.1.2.28        4.2.1.5         4.2.1.82
DBLINKS     PubChem: 6569
            ChEBI: 1060
            NIKKAJI: J1.965.898H
ATOM        10
            1   O6a O    14.7700  -14.4200
            2   C6a C    15.9824  -15.1200
            3   C5a C    17.1949  -14.4200
            4   C1b C    18.4073  -15.1200
            5   C1c C    19.6197  -14.4200
            6   C1b C    20.8322  -15.1200
            7   O1a O    22.0446  -14.4200
            8   O6a O    15.9824  -16.5200
            9   O5a O    17.1949  -13.0200
            10  O1a O    19.6197  -13.0200
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     3   9 2
            9     5  10 1 #Down
///
ENTRY       C03827                      Compound
NAME        2-Dehydro-3-deoxy-L-fuconate
FORMULA     C6H10O5
MASS        162.0528
REACTION    R03688
ENZYME      4.2.1.68
DBLINKS     PubChem: 6570
            ChEBI: 16950
            NIKKAJI: J2.751.180E
ATOM        11
            1   C1b C    28.4200  -19.9500
            2   C1c C    29.6100  -20.6500
            3   C5a C    27.2300  -20.6500
            4   C1c C    30.8700  -19.9500
            5   O1a O    29.6100  -22.0500
            6   C6a C    25.9700  -19.9500
            7   O5a O    27.2300  -22.0500
            8   C1a C    32.0600  -20.6500
            9   O1a O    30.8700  -18.5500
            10  O6a O    24.7800  -20.6500
            11  O6a O    25.9700  -18.5500
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1 #Up
            9     6  10 1
            10    6  11 2
///
ENTRY       C03828                      Compound
NAME        2-Deoxystreptamine phospahte
FORMULA     C6H15N2O6P
MASS        242.0668
DBLINKS     PubChem: 6571
            NIKKAJI: J2.749.532J
ATOM        15
            1   C1y C    18.6079  -14.0482
            2   C1y C    18.6079  -15.4455
            3   C1y C    19.8186  -13.3463
            4   O2b O    17.4103  -13.3463
            5   C1y C    19.8186  -16.1475
            6   O1a O    17.4103  -16.1475
            7   C1y C    21.0422  -14.0482
            8   O1a O    19.8186  -11.9488
            9   P1b P    16.0000  -13.3463
            10  C1x C    21.0422  -15.4455
            11  N1a N    19.8186  -17.5449
            12  N1a N    22.2592  -13.3463
            13  O1c O    14.6025  -13.3463
            14  O1c O    16.0000  -11.9425
            15  O1c O    16.0634  -14.7437
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15    7  10 1
///
ENTRY       C03829                      Compound
NAME        2S,5S-Methionine sulfoximine
FORMULA     C5H12N2O3S
MASS        180.0569
ENZYME      6.3.1.2 (I)
DBLINKS     PubChem: 6572
            ChEBI: 28227
            PDB-CCD: MSL
            NIKKAJI: J225.433F
ATOM        11
            1   S4a S    16.1077  -14.7322
            2   C1b C    17.5365  -14.7260
            3   C1a C    14.4584  -14.7386
            4   N2a N    16.1329  -13.3600
            5   O3c O    16.0887  -16.0918
            6   C1b C    18.8333  -14.2601
            7   C1c C    19.9726  -15.0281
            8   C6a C    21.2694  -14.5686
            9   N1a N    19.9978  -16.5851
            10  O6a O    22.3835  -15.3616
            11  O6a O    21.2694  -13.2214
BOND        10
            1     1   2 1 #Down
            2     1   3 1 #Up
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2
///
ENTRY       C03830                      Compound
NAME        3,4-Dehydro-6-hydroxymellein
FORMULA     C10H8O4
MASS        192.0423
DBLINKS     PubChem: 6573
            KNApSAcK: C00000551
            NIKKAJI: J61.259F
ATOM        14
            1   C8y C    18.4037  -13.4538
            2   C8y C    18.4037  -14.8521
            3   C8x C    17.1896  -12.7673
            4   C8x C    19.6113  -12.7482
            5   C8y C    17.1896  -15.5640
            6   C8y C    19.6240  -15.5577
            7   C8y C    15.9883  -13.4538
            8   C8y C    20.8317  -13.4473
            9   C8x C    15.9883  -14.8521
            10  O1a O    17.2533  -16.9433
            11  O7x O    20.8444  -14.8586
            12  O6a O    19.6177  -16.9369
            13  O1a O    14.7933  -12.7673
            14  C1a C    22.0712  -12.6910
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    7   9 1
            15    8  11 1
///
ENTRY       C03832                      Compound
NAME        3,5,3'-Triiodothyropyruvate;
            3-[4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-oxopropanoate
FORMULA     C15H9I3O5
MASS        649.7584
REACTION    R03952
ENZYME      2.6.1.26
DBLINKS     PubChem: 6574
            ChEBI: 18184
            3DMET: B00643
            NIKKAJI: J2.749.547H
ATOM        23
            1   C8y C     0.1241    0.0655
            2   O2a O     0.8414   -0.3448
            3   C8y C    -0.5897   -0.3448
            4   C8y C     0.1241    0.8966
            5   C8y C     1.5586   -0.7586
            6   C8x C    -1.3103    0.0655
            7   X   I    -0.5862   -1.1759
            8   C8x C    -0.5897    1.3138
            9   X   I     0.8414    1.3138
            10  C8x C     2.2724   -0.3414
            11  C8x C     1.5586   -1.5828
            12  C8y C    -1.3103    0.8966
            13  C8y C     2.9862   -0.7552
            14  C8x C     2.2759   -1.9931
            15  C1b C    -2.0241    1.3138
            16  C8y C     2.9897   -1.5793
            17  X   I     3.7034   -0.3379
            18  C5a C    -2.7414    0.9000
            19  O1a O     3.7069   -1.9897
            20  C6a C    -3.4586    1.3172
            21  O5a O    -2.7448    0.0724
            22  O6a O    -4.1759    0.9034
            23  O6a O    -3.4586    2.1448
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 2
            21   20  22 1
            22   20  23 2
            23    8  12 1
            24   14  16 2
///
ENTRY       C03834                      Compound
NAME        3-Hydroxymonocarboxylic acid
FORMULA     C3H5O3R
DBLINKS     PubChem: 6575
ATOM        7
            1   C6a C    19.6268  -15.1465
            2   C1b C    18.4100  -15.8484
            3   O6a O    20.8309  -15.8547
            4   O6a O    19.6205  -13.7493
            5   C1c C    17.1995  -15.1465
            6   O1a O    17.1995  -13.7493
            7   R   R    15.9827  -15.8484
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 1
///
ENTRY       C03836                      Compound
NAME        3beta-Hydroxy-delta5-steroid
FORMULA     C19H30O
MASS        274.2297
COMMENT     generic compound in reaction hierarchy
REACTION    R03176
ENZYME      1.1.1.145
DBLINKS     PubChem: 6576
            NIKKAJI: J683.146J
ATOM        20
            1   C1y C    -0.0724    0.1621
            2   C1y C     0.5897   -0.2207
            3   C1z C    -0.7310   -0.2241
            4   C1x C    -0.0586    0.9793
            5   C1y C     1.2552    0.1690
            6   C1x C     0.5931   -0.9862
            7   C2y C    -0.7310   -0.9828
            8   C1x C    -1.3897    0.1517
            9   C1a C    -0.7276    0.6483
            10  C1x C     0.5862    1.3172
            11  C1z C     1.2552    0.9379
            12  C1x C     1.9828   -0.0655
            13  C2x C    -0.0690   -1.3621
            14  C1x C    -1.3897   -1.3655
            15  C1x C    -2.0379   -0.2241
            16  C1x C     1.9897    1.1724
            17  C1a C     1.2517    1.6897
            18  C1x C     2.4310    0.5448
            19  C1y C    -2.0379   -0.9828
            20  O1a O    -2.6897   -1.3552
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   19  20 1 #Up
            20    7  13 2
            21   10  11 1
            22   15  19 1
            23   16  18 1
///
ENTRY       C03837                      Compound
NAME        4-Methylumbelliferyl acetate
FORMULA     C12H10O4
MASS        218.0579
REACTION    R04141
ENZYME      3.1.1.56
DBLINKS     CAS: 2747-05-9
            PubChem: 6577
            ChEBI: 17763
            3DMET: B00644
            NIKKAJI: J45.307B
ATOM        16
            1   C8y C     0.5276   -0.4690
            2   C8y C     0.5276    0.3621
            3   C8y C     1.2517   -0.8724
            4   C8x C    -0.1897   -0.8759
            5   C8x C    -0.1897    0.7724
            6   O7x O     1.2414    0.7828
            7   C8x C     1.9759   -0.4724
            8   C1a C     1.2517   -1.6931
            9   C8x C    -0.8931   -0.4690
            10  C8y C    -0.8931    0.3621
            11  C8y C     1.9621    0.3655
            12  O7a O    -1.5966    0.7724
            13  O6a O     2.6759    0.7793
            14  C7a C    -2.3103    0.3517
            15  C1a C    -3.0310    0.7690
            16  O6a O    -2.3069   -0.4724
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11   10  12 1
            12   11  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 2
            16    7  11 1
            17    9  10 1
///
ENTRY       C03838                      Compound
NAME        5'-Phosphoribosylglycinamide;
            GAR;
            N1-(5-Phospho-D-ribosyl)glycinamide;
            Glycinamide ribonucleotide
FORMULA     C7H15N2O8P
MASS        286.0566
REACTION    R04144 R04325 R04326 R06974
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.2.2         2.1.2.-         6.3.4.13
DBLINKS     PubChem: 6578
            ChEBI: 18349
            KNApSAcK: C00007395
            PDB-CCD: GAR
            3DMET: B04915
            NIKKAJI: J372.863C
ATOM        18
            1   C1y C    -0.2966   -0.3862
            2   O2x O     0.1897   -0.0345
            3   C1y C    -0.1103   -0.9586
            4   C1b C    -0.8207   -0.0828
            5   C1y C     0.6724   -0.3862
            6   C1y C     0.4897   -0.9586
            7   O1a O    -0.4207   -1.4759
            8   O2b O    -0.9793    0.5000
            9   N1b N     1.1897   -0.0793
            10  O1a O     0.7793   -1.4759
            11  P1b P    -1.5793    0.5034
            12  C5a C     1.3379    0.5000
            13  O1c O    -2.1793    0.5069
            14  O1c O    -1.5828    1.1035
            15  O1c O    -1.5828   -0.0966
            16  C1b C     1.9172    0.6552
            17  O5a O     0.9138    0.9241
            18  N1a N     2.0655    1.2345
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   16  18 1
            18    5   6 1
///
ENTRY       C03840                      Compound
NAME        5-Hydroxy-1,4-naphthoquinone;
            Juglone
FORMULA     C10H6O3
MASS        174.0317
REACTION    R04327
ENZYME      1.14.99.27
DBLINKS     CAS: 481-39-0
            PubChem: 6579
            ChEBI: 15794
            KNApSAcK: C00000144
            PDB-CCD: JUG
            3DMET: B00645
            NIKKAJI: J5.777K
ATOM        13
            1   C8y C    18.4548  -14.0595
            2   C8y C    18.4548  -15.4561
            3   C5x C    19.6609  -13.3485
            4   C8x C    17.2423  -13.3674
            5   C5x C    19.6736  -16.1544
            6   C8y C    17.2423  -16.1608
            7   C2x C    20.8798  -14.0468
            8   O5x O    19.6546  -11.9708
            9   C8x C    16.0423  -14.0595
            10  C2x C    20.8925  -15.5831
            11  O5x O    19.6673  -17.5385
            12  C8x C    16.0423  -15.4561
            13  O1a O    17.2359  -17.5385
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    6  13 1
            13    7  10 2
            14    9  12 1
///
ENTRY       C03843                      Compound
NAME        5-exo-Hydroxy-1,2-campholide
FORMULA     C10H16O3
MASS        184.1099
REMARK
DBLINKS     PubChem: 6580
            NIKKAJI: J2.751.199F
ATOM        13
            1   C1z C    14.7171   -7.4272
            2   C1z C    15.1506   -6.7815
            3   C7x C    13.7296   -8.2857
            4   C1x C    15.6612   -7.5940
            5   C1a C    14.4738   -6.8360
            6   C1y C    15.1506   -8.1549
            7   C1a C    14.8797   -6.2087
            8   C1a C    15.6068   -6.4796
            9   C1x C    14.3381   -8.7469
            10  C1y C    16.1216   -8.4258
            11  O7x O    14.1333   -7.6375
            12  O1a O    16.7103   -8.8959
            13  O6a O    12.9852   -8.4185
BOND        14
            1     1   5 1
            2     2   6 1
            3     2   7 1
            4     2   8 1
            5     3   9 1
            6     4  10 1
            7     6   9 1
            8     6  10 1
            9     1  11 1
            10    3  11 1
            11    1   2 1
            12   10  12 1 #Up
            13    1   4 1
            14    3  13 2
///
ENTRY       C03844                      Compound
NAME        D-Pinitol;
            1D-3-O-Methyl-chiro-inositol;
            5D-5-O-Methyl-chiro-inositol
FORMULA     C7H14O6
MASS        194.079
REACTION    R03498
ENZYME      1.1.1.142
DBLINKS     CAS: 10284-63-6
            PubChem: 6581
            ChEBI: 28548
            KNApSAcK: C00001168
            NIKKAJI: J14.856C
ATOM        13
            1   C1y C    40.4678  -17.2618
            2   C1y C    40.4678  -18.6542
            3   C1y C    39.2589  -16.5718
            4   O2a O    41.6578  -16.5718
            5   C1y C    39.2589  -19.3569
            6   O1a O    41.6578  -19.3378
            7   C1y C    38.0626  -17.2618
            8   O1a O    39.2524  -15.1982
            9   C1a C    43.0061  -17.4580
            10  C1y C    38.0626  -18.6542
            11  O1a O    39.2524  -20.7303
            12  O1a O    36.8726  -16.5718
            13  O1a O    36.8726  -19.3378
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Down
            12   10  13 1 #Up
            13    7  10 1
///
ENTRY       C03845                      Compound
NAME        5alpha-Cholest-8-en-3beta-ol;
            Zymostenol;
            Cholestenol
FORMULA     C27H46O
MASS        386.3549
REACTION    R03353 R07498
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.72        5.3.3.5
DBLINKS     CAS: 566-97-2
            PubChem: 6582
            ChEBI: 16608
            3DMET: B01693
            NIKKAJI: J488.411F
ATOM        28
            1   C1y C    18.4389  -15.4613
            2   C2y C    17.2413  -16.1577
            3   C1z C    18.4447  -14.0886
            4   C1x C    20.8272  -15.4671
            5   C2y C    16.0567  -15.4801
            6   C1x C    17.2016  -17.5960
            7   C1y C    19.6353  -13.3979
            8   C1x C    17.2355  -13.4039
            9   C1a C    18.3969  -12.6199
            10  C1x C    20.8331  -14.0943
            11  C1z C    14.8835  -16.1694
            12  C1x C    16.0450  -14.1002
            13  C1x C    16.0683  -18.2094
            14  C1c C    19.6412  -12.0543
            15  C1y C    14.8835  -17.5318
            16  C1x C    13.6976  -15.4976
            17  C1a C    14.9406  -14.7486
            18  C1b C    20.8084  -11.3813
            19  C1a C    18.4012  -11.2776
            20  C1x C    13.6976  -18.2154
            21  C1x C    12.5361  -16.1694
            22  C1b C    21.9769  -12.0602
            23  C1y C    12.5361  -17.5318
            24  C1b C    23.1441  -11.3870
            25  O1a O    11.3690  -18.1977
            26  C1c C    24.3055  -12.0719
            27  C1a C    25.4669  -11.3987
            28  C1a C    24.2996  -13.4096
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 1
            31   21  23 1
///
ENTRY       C03846                      Compound
NAME        6-Acetamido-3-aminohexanoate
FORMULA     C8H16N2O3
MASS        188.1161
REACTION    R04028
ENZYME      2.6.1.65
DBLINKS     PubChem: 6583
            ChEBI: 2164
            NIKKAJI: J2.751.200C
ATOM        13
            1   C1b C    19.3193  -15.1160
            2   C1c C    20.4905  -14.4369
            3   C1b C    18.1480  -14.4369
            4   C1b C    21.6679  -15.1160
            5   N1a N    20.4905  -13.0849
            6   C1b C    16.9706  -15.1160
            7   C6a C    22.8392  -14.4369
            8   N1b N    15.2199  -14.3870
            9   O6a O    24.0103  -15.1221
            10  O6a O    22.8329  -13.0849
            11  C5a C    14.0487  -15.0598
            12  C1a C    12.8776  -14.3809
            13  O5a O    14.0487  -16.4181
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C03847                      Compound
NAME        6-Phospho-beta-D-galactoside
FORMULA     C6H12O9PR
REACTION    R03255
ENZYME      3.2.1.85
DBLINKS     PubChem: 6584
            ChEBI: 27887
ATOM        17
            1   C1y C    18.5563  -13.6752
            2   O2x O    19.7646  -12.9748
            3   C1y C    18.5563  -15.0763
            4   C1b C    17.3612  -12.9748
            5   C1y C    20.9856  -13.6688
            6   C1y C    19.7646  -15.7703
            7   O1a O    17.3612  -15.7703
            8   O2b O    16.2879  -13.8744
            9   C1y C    20.9856  -15.0763
            10  O2a O    22.2002  -12.9748
            11  O1a O    19.7646  -17.1647
            12  P1b P    14.8804  -13.8681
            13  O1a O    22.2002  -15.7703
            14  R   R    23.4084  -13.6752
            15  O1c O    13.4860  -13.8681
            16  O1c O    14.8869  -12.4671
            17  O1c O    14.8998  -15.3010
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 2
            17    6   9 1
///
ENTRY       C03848                      Compound
NAME        6F-alpha-D-Galactosylsucrose;
            Planteose
FORMULA     C18H32O16
MASS        504.169
REMARK      Same as: G09080
REACTION    R00809
ENZYME      2.4.1.167
DBLINKS     CAS: 470-57-5
            PubChem: 6585
            ChEBI: 17332
            KNApSAcK: C00001144
            NIKKAJI: J12.018I
ATOM        34
            1   C1z C    20.2077  -13.0942
            2   O2x O    19.0726  -12.2770
            3   O2a O    21.3335  -14.1760
            4   C1y C    19.7472  -14.4368
            5   C1b C    21.5567  -12.5325
            6   C1y C    17.8987  -13.1266
            7   C1y C    22.5594  -14.8830
            8   C1y C    18.3332  -14.4368
            9   O1a O    20.4945  -15.5213
            10  O1a O    21.8615  -11.1512
            11  C1b C    16.9129  -12.1083
            12  O2x O    23.7916  -14.1760
            13  C1y C    22.5594  -16.2904
            14  O1a O    17.7508  -15.5562
            15  O2a O    15.4823  -12.2915
            16  C1y C    25.0110  -14.8830
            17  C1y C    23.7916  -17.0039
            18  O1a O    21.3335  -17.0039
            19  C1y C    14.2629  -12.9985
            20  C1y C    25.0110  -16.2904
            21  C1b C    26.2174  -14.1760
            22  O1a O    23.7916  -18.3411
            23  O2x O    13.0305  -12.2915
            24  C1y C    14.2629  -14.4124
            25  O1a O    26.2174  -17.0039
            26  O1a O    27.3004  -15.0904
            27  C1y C    11.8048  -12.9985
            28  C1y C    13.0305  -15.1194
            29  O1a O    15.2085  -15.0534
            30  C1y C    11.8048  -14.4124
            31  C1b C    10.5984  -12.2915
            32  O1a O    13.0305  -16.5268
            33  O1a O    10.5984  -15.1194
            34  O1a O     9.5218  -13.2060
BOND        36
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Up
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 1 #Down
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Down
            29   27  30 1
            30   27  31 1 #Up
            31   28  32 1 #Up
            32   30  33 1 #Up
            33   31  34 1
            34    6   8 1
            35   17  20 1
            36   28  30 1
///
ENTRY       C03849                      Compound
NAME        Acyl-sn-glycerol 3-phosphate
COMMENT     generic compound in reaction hierarchy
REACTION    R03754
ENZYME      2.7.1.94
DBLINKS     PubChem: 6586
            ChEBI: 17088
///
ENTRY       C03850                      Compound
NAME        Adenosine 2',5'-bisphosphate
FORMULA     C10H15N5O10P2
MASS        427.0294
DBLINKS     CAS: 3805-37-6
            PubChem: 6587
            PDB-CCD: A2P
            NIKKAJI: J79.857F
ATOM        27
            1   C1y C     0.8828   -0.4172
            2   N4y N     1.2138    0.7069
            3   C1y C     0.6552   -1.1207
            4   O2x O     0.2621    0.0310
            5   C8y C     0.4931    0.9345
            6   C8x C     1.6552    1.3103
            7   C1y C    -0.1069   -1.1207
            8   O2b O     1.1000   -1.7241
            9   C1y C    -0.3448   -0.4069
            10  C8y C     0.4931    1.6931
            11  N5x N    -0.1655    0.5517
            12  N5x N     1.2172    1.9276
            13  O1a O    -0.5379   -1.7310
            14  P1b P     1.8483   -1.7241
            15  C1b C    -1.0931    0.2310
            16  C8y C    -0.1655    2.0690
            17  C8x C    -0.8138    0.9345
            18  O1c O     2.6000   -1.7241
            19  O1c O     1.8448   -2.4724
            20  O1c O     1.8483   -0.9724
            21  O2b O    -1.6310   -0.2966
            22  N5x N    -0.8138    1.6931
            23  N1a N    -0.1655    2.8172
            24  P1b P    -2.3793   -0.2966
            25  O1c O    -2.3828   -1.0483
            26  O1c O    -3.1310   -0.2966
            27  O1c O    -2.3828    0.4517
BOND        29
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 2
            17   14  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27    7   9 1
            28   10  12 1
            29   17  22 1
///
ENTRY       C03851                      Compound
NAME        Adenosine 5'-phosphoramidate
FORMULA     C10H15N6O6P
MASS        346.0791
REACTION    R01619
ENZYME      2.7.7.51
DBLINKS     PubChem: 6588
            ChEBI: 16771
            NIKKAJI: J364.507J
ATOM        23
            1   N4y N    24.1261  -15.3769
            2   C8y C    25.1991  -16.1176
            3   C1y C    22.8432  -15.7968
            4   C8x C    24.6101  -13.9773
            5   C8y C    26.4354  -15.2077
            6   N5x N    25.3332  -17.5403
            7   O2x O    21.7002  -14.9395
            8   C1y C    22.4116  -17.0506
            9   N5x N    26.0623  -13.9832
            10  C8y C    27.6951  -15.7618
            11  C8x C    26.6628  -18.1293
            12  C1y C    20.5923  -15.7384
            13  C1y C    21.0237  -17.0506
            14  O1a O    23.0707  -18.1877
            15  N5x N    27.8583  -17.2547
            16  N1a N    28.8029  -14.9338
            17  C1b C    19.2685  -15.3070
            18  O1a O    20.5747  -18.3744
            19  O2b O    18.2305  -16.2341
            20  P1b P    16.8309  -16.2341
            21  N1a N    15.4373  -16.2341
            22  O1c O    16.8252  -17.6337
            23  O1c O    16.8252  -14.8404
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    5   9 1
            24   11  15 1
            25   12  13 1
///
ENTRY       C03852                      Compound
NAME        Androstan-3alpha,17beta-diol
FORMULA     C19H32O2
MASS        292.2402
REMARK
REACTION    R04330 R08963
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50        1.1.1.53
DBLINKS     PubChem: 6589
            ChEBI: 18011
            3DMET: B04916
            NIKKAJI: J58.218B
ATOM        21
            1   C1y C     0.4655   -0.3483
            2   C1y C    -0.1966    0.0345
            3   C1y C     1.1310    0.0414
            4   C1x C     0.4724   -1.1138
            5   C1z C    -0.8552   -0.3517
            6   C1x C    -0.2034    0.8000
            7   C1z C     1.1345    0.8103
            8   C1x C     2.4621    0.0345
            9   C1x C    -0.1931   -1.4897
            10  C1y C    -0.8552   -1.1103
            11  C1x C    -1.5103    0.0241
            12  C1a C    -0.8621    0.4241
            13  C1x C     0.4621    1.1897
            14  C1y C     1.8000    1.1931
            15  C1a C     1.1310    1.5586
            16  C1x C     2.4655    0.8034
            17  C1x C    -1.5103   -1.4931
            18  C1x C    -2.1621   -0.3517
            19  O1a O     1.8035    1.9414
            20  C1y C    -2.1621   -1.1103
            21  O1a O    -2.8138   -1.4828
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 1 #Down
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
///
ENTRY       C03853                      Compound
NAME        Bis(glycerophospho)-glycerol
FORMULA     C9H22O13P2
MASS        400.0536
DBLINKS     PubChem: 6590
            NIKKAJI: J2.751.212G
ATOM        24
            1   P1b P     0.0207    1.9966
            2   O2b O    -0.7310    1.9966
            3   O2b O     0.7655    1.9966
            4   O1c O     0.0241    2.7414
            5   O1c O     0.0207    1.2448
            6   C1b C    -1.3793    1.6241
            7   C1b C     1.4172    1.6207
            8   C1c C    -1.3793    0.8759
            9   C1c C     1.4172    0.8724
            10  C1b C    -0.7310    0.5000
            11  O1a O    -2.0310    0.5000
            12  C1b C     0.7655    0.4966
            13  O1a O     2.0655    0.4966
            14  O2b O    -0.7310   -0.2483
            15  O1a O     0.7655   -0.2552
            16  P1b P    -0.7345   -0.9966
            17  O2b O     0.0138   -0.9966
            18  O1c O    -1.4828   -0.9931
            19  O1c O    -0.7345   -1.7448
            20  C1b C     0.6621   -1.3690
            21  C1c C     0.6621   -2.1207
            22  C1b C     0.0138   -2.4966
            23  O1a O     1.3103   -2.4966
            24  O1a O     0.0138   -3.2448
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   22  24 1
///
ENTRY       C03855                      Compound
NAME        Cholesteryl-beta-D-glucoside
FORMULA     C33H56O6
MASS        548.4077
REMARK
REACTION    R01460
ENZYME      3.2.1.104
DBLINKS     PubChem: 6591
            ChEBI: 17495
            3DMET: B01694
            NIKKAJI: J438.820H
ATOM        39
            1   C1y C     1.0862   -0.0345
            2   C1y C     0.4241    0.3448
            3   C1y C     1.7517    0.3552
            4   C1x C     1.0759   -0.8517
            5   C1z C    -0.2345   -0.0379
            6   C1x C     0.4172    1.1138
            7   C1z C     1.7552    1.1207
            8   C1x C     3.0828    0.3483
            9   C2x C     0.4276   -1.1793
            10  C2y C    -0.2345   -0.7966
            11  C1x C    -0.8931    0.3345
            12  C1a C    -0.2379    0.7103
            13  C1x C     1.0828    1.5035
            14  C1y C     2.4207    1.5069
            15  C1a C     1.7517    1.8724
            16  C1x C     3.0828    1.1172
            17  C1x C    -0.8931   -1.1793
            18  C1x C    -1.5414   -0.0379
            19  C1c C     2.4207    2.2552
            20  C1y C    -1.5414   -0.7966
            21  C1b C     3.0690    2.6345
            22  C1a C     1.7690    2.6276
            23  O2a O    -2.1966   -1.1690
            24  C1b C     3.7207    2.2621
            25  C1y C    -2.8448   -1.5448
            26  C1b C     4.3690    2.6414
            27  O2x O    -3.5000   -1.1690
            28  C1y C    -2.8448   -2.2966
            29  C1c C     5.0207    2.2690
            30  C1y C    -4.1517   -1.5448
            31  C1y C    -3.5000   -2.6690
            32  O1a O    -2.1966   -2.6690
            33  C1a C     5.6655    2.6483
            34  C1a C     5.0241    1.5172
            35  C1y C    -4.1517   -2.2966
            36  C1b C    -4.7931   -1.1690
            37  O1a O    -3.5000   -3.4172
            38  O1a O    -4.7931   -2.6690
            39  O1a O    -5.3655   -1.6552
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 1 #Down
            22   20  23 1 #Up
            23   21  24 1
            24   25  23 1 #Up
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   26  29 1
            29   27  30 1
            30   28  31 1
            31   28  32 1 #Down
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   31  37 1 #Up
            37   35  38 1 #Down
            38   36  39 1
            39    7  13 1
            40    9  10 2
            41   14  16 1
            42   18  20 1
            43   31  35 1
///
ENTRY       C03856                      Compound
NAME        Complement subcomponent C1s-
DBLINKS     PubChem: 6592
///
ENTRY       C03857                      Compound
NAME        D-Fructosyl-D-fructofuranose
FORMULA     C12H22O11
MASS        342.1162
DBLINKS     PubChem: 6593
            NIKKAJI: J2.751.216J
ATOM        23
            1   C1z C    16.1294  -14.5986
            2   O2x O    14.9642  -13.7554
            3   C1y C    15.7110  -15.8926
            4   C1b C    17.1209  -13.5879
            5   O1a O    17.4106  -15.0622
            6   C1y C    13.8441  -14.5663
            7   C1y C    14.2948  -15.8926
            8   O1a O    16.5351  -17.0320
            9   O2a O    18.4020  -14.1803
            10  C1b C    12.5052  -14.1480
            11  O1a O    13.4836  -17.0385
            12  C1b C    19.2518  -13.0665
            13  O1a O    11.6617  -15.2618
            14  C1y C    20.5907  -13.4849
            15  O2x O    21.7109  -12.6739
            16  C1y C    21.0414  -14.8111
            17  C1z C    22.8760  -13.5171
            18  C1y C    22.4513  -14.8111
            19  O1a O    20.2239  -15.8170
            20  C1b C    23.8610  -12.5064
            21  O1a O    24.1572  -13.9807
            22  O1a O    23.2751  -15.8105
            23  O1a O    25.1486  -13.0986
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     6  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   14  12 1 #Up
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1 #Up
            22   20  23 1
            23    6   7 1
            24   17  18 1
///
ENTRY       C03858                      Compound
NAME        D-Glucosyldihydrosphingosine
FORMULA     C24H49NO7
MASS        463.3509
REMARK
DBLINKS     PubChem: 6594
            3DMET: B04917
            NIKKAJI: J2.751.252F
ATOM        32
            1   C1y C    -3.0345   -0.1414
            2   O2x O    -3.5759    0.1690
            3   C1y C    -3.0345   -0.7621
            4   O2a O    -2.5000    0.1690
            5   C1y C    -4.1138   -0.1414
            6   C1y C    -3.5759   -1.0724
            7   O1a O    -2.5000   -1.0724
            8   C1b C    -1.9621    0.4759
            9   C1y C    -4.1138   -0.7621
            10  C1b C    -4.6448    0.1690
            11  O1a O    -3.5759   -1.6897
            12  C1c C    -1.4276    0.1655
            13  O1a O    -4.6448   -1.0724
            14  O1a O    -5.1172   -0.2310
            15  C1c C    -0.8897    0.4759
            16  N1a N    -1.4276   -0.4517
            17  C1b C    -0.3517    0.1655
            18  O1a O    -0.8897    1.0966
            19  C1b C     0.1828    0.4759
            20  C1b C     0.7207    0.1655
            21  C1b C     1.2552    0.4759
            22  C1b C     1.7931    0.1655
            23  C1b C     2.3276    0.4759
            24  C1b C     2.8655    0.1655
            25  C1b C     3.4034    0.4759
            26  C1b C     3.9379    0.1655
            27  C1b C     4.4759    0.4759
            28  C1b C     5.0103    0.1655
            29  C1b C     5.5483    0.4759
            30  C1b C     6.0828    0.1655
            31  C1b C     6.6207    0.4759
            32  C1a C     7.1586    0.1655
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32    6   9 1
///
ENTRY       C03859                      Compound
NAME        D-Glucosyllipopolysaccharide
REACTION    R01994
ENZYME      2.4.1.58
DBLINKS     PubChem: 6595
///
ENTRY       C03860                      Compound
NAME        Deaminohydroxyblasticidin S
FORMULA     C17H25N7O6
MASS        423.1866
REACTION    R03800
ENZYME      3.5.4.23
DBLINKS     PubChem: 6596
            ChEBI: 16251
            PDB-CCD: BLO
            NIKKAJI: J2.751.253D
ATOM        30
            1   C1y C    11.5422   -6.9527
            2   N4y N    11.9059   -5.9100
            3   O2x O    10.8246   -6.5435
            4   C2x C    11.5422   -7.7719
            5   C8y C    12.6167   -5.4863
            6   C8x C    11.1889   -5.4863
            7   C1y C    10.1103   -6.9527
            8   C2x C    10.8246   -8.1887
            9   N4x N    12.6167   -4.6569
            10  O5x O    13.3309   -5.8887
            11  C8x C    11.1889   -4.6569
            12  C1y C    10.1103   -7.7719
            13  C6a C     9.4038   -6.5435
            14  C8y C    11.9025   -4.2477
            15  O6a O     9.4072   -5.7210
            16  O6a O     8.6930   -6.9527
            17  O5x O    11.9059   -3.4251
            18  N1b N     9.4022   -8.1832
            19  C5a C     8.5875   -8.1595
            20  C1b C     8.1962   -7.4507
            21  C1c C     7.3836   -7.4310
            22  C1b C     6.9923   -6.7222
            23  C1b C     6.1840   -6.7025
            24  N1c N     5.7885   -5.9895
            25  C2c C     4.9801   -5.9740
            26  N1a N     4.5888   -5.2610
            27  O5a O     8.1638   -8.8519
            28  N1a N     6.9658   -8.1245
            29  N2a N     4.5585   -6.6669
            30  C1a C     6.2104   -5.2960
BOND        31
            1     9  14 1
            2    13  15 1
            3    13  16 2
            4    14  17 2
            5     8  12 1
            6    11  14 1
            7    12  18 1 #Down
            8     1   2 1 #Up
            9    18  19 1
            10    1   3 1
            11   19  20 1
            12    1   4 1
            13   20  21 1
            14    2   5 1
            15   21  22 1
            16    2   6 1
            17   22  23 1
            18    3   7 1
            19   23  24 1
            20    4   8 2
            21   24  25 1
            22    5   9 1
            23   25  26 1
            24    5  10 2
            25   19  27 2
            26    6  11 2
            27   21  28 1
            28    7  12 1
            29   25  29 2
            30    7  13 1 #Up
            31   24  30 1
///
ENTRY       C03861                      Compound
NAME        Dibenzo[1,4]dioxin-2,3-dione;
            Diphenylenedioxide-2,3-quinone
FORMULA     C12H6O4
MASS        214.0266
REACTION    R00080
ENZYME      1.1.3.14        1.10.3.1
DBLINKS     PubChem: 6597
            ChEBI: 17036
            3DMET: B00646
            NIKKAJI: J2.751.258E
ATOM        16
            1   C8y C    19.0120  -15.4797
            2   C8y C    19.0056  -14.0730
            3   O2x O    17.7953  -16.1767
            4   C8x C    20.2476  -16.1767
            5   O2x O    17.7891  -13.3760
            6   C8x C    20.2222  -13.3506
            7   C8y C    16.5786  -15.4734
            8   C8y C    21.4070  -15.4670
            9   C8y C    16.5786  -14.0792
            10  C8y C    21.4516  -14.0476
            11  C8x C    15.3684  -16.1767
            12  O5x O    22.6045  -16.1513
            13  C8x C    15.3684  -13.3949
            14  O5x O    22.6427  -13.3442
            15  C8x C    14.1773  -15.4734
            16  C8x C    14.1773  -14.0792
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   11  15 2
            15   13  16 2
            16    7   9 2
            17    8  10 1
            18   15  16 1
///
ENTRY       C03862                      Compound
NAME        Dolichyl phosphate D-mannose;
            Dolichyl D-mannosyl phosphate
FORMULA     C26H47O9P(C5H8)n
REMARK      Same as: G10617
REACTION    R01009 R01328 R04072 R05010
PATHWAY     ko00510  N-Glycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.4.1.83        2.4.1.109       3.1.4.49
DBLINKS     PubChem: 6598
            ChEBI: 15809
ATOM        41
            1   C1b C    34.7200  -16.7300
            2   C1b C    33.6700  -17.4300
            3   C2c C    32.4100  -16.7300
            4   C1a C    32.4100  -15.3300
            5   C1b C    31.2200  -18.8300
            6   C2b C    31.2200  -17.4300
            7   C1b C    30.1700  -19.4600
            8   C1c C    28.9100  -18.7600
            9   C1a C    28.9100  -17.3600
            10  C1b C    27.7200  -20.8600
            11  C1b C    27.7200  -19.4600
            12  O2b O    26.4600  -21.7000
            13  P1b P    24.9900  -21.7000
            14  O2b O    23.5200  -21.7000
            15  O1c O    24.9900  -20.2300
            16  O1c O    24.9900  -23.1700
            17  C1a C    48.4400  -17.4300
            18  C2c C    47.1800  -16.7300
            19  C2b C    45.9200  -17.4300
            20  C1a C    47.1800  -15.3300
            21  C1b C    44.6600  -16.7300
            22  C1b C    43.4700  -17.4300
            23  C2c C    42.2100  -16.7300
            24  C2b C    40.9500  -17.4300
            25  C1a C    42.2100  -15.3300
            26  C1b C    39.6900  -16.7300
            27  C1b C    38.5000  -17.4300
            28  C2c C    37.2400  -16.7300
            29  C2b C    35.9800  -17.4300
            30  C1a C    37.2400  -15.3300
            31  C1y C    22.3076  -22.4000
            32  O2x O    21.1121  -21.7096
            33  C1y C    19.8996  -22.4095
            34  C1y C    19.8994  -23.8095
            35  C1y C    21.0949  -24.4999
            36  C1y C    22.3074  -23.8000
            37  O1a O    18.6870  -24.5095
            38  O1a O    23.5198  -24.5000
            39  O1a O    21.0949  -25.8999
            40  C1b C    18.6872  -21.7095
            41  O1a O    18.6872  -20.3095
BOND        41
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   21  22 1
            17   22  23 1
            18   23  24 2
            19   23  25 1
            20   24  26 1
            21   19  21 1
            22   17  18 1
            23   18  19 2
            24   26  27 1
            25   27  28 1
            26   28  29 2
            27   28  30 1
            28   29   1 1
            29   18  20 1
            30   31  14 1 #Up
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   31  36 1
            37   34  37 1 #Down
            38   36  38 1 #Up
            39   35  39 1 #Up
            40   33  40 1 #Up
            41   40  41 1
BRACKET     1    30.9400  -19.9500   30.9400  -14.7000
            1    33.9500  -14.7000   33.9500  -19.9500
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C03864                      Compound
NAME        Ethyl (R)-3-hydroxyhexanoate
FORMULA     C8H16O3
MASS        160.1099
REACTION    R04105
ENZYME      1.1.1.279
DBLINKS     PubChem: 6599
            ChEBI: 16641
            3DMET: B00647
            NIKKAJI: J455.991F
ATOM        11
            1   C1c C    17.2003  -15.1256
            2   C1b C    18.4100  -15.8271
            3   C1b C    15.9842  -15.8271
            4   O1a O    17.2003  -13.7229
            5   C7a C    19.6261  -15.1256
            6   C1b C    14.7745  -15.1256
            7   O7a O    20.8295  -15.8271
            8   O6a O    19.6197  -13.7229
            9   C1a C    13.5647  -15.8271
            10  C1b C    22.0455  -15.1322
            11  C1a C    23.2553  -15.8334
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     7  10 1
            10   10  11 1
///
ENTRY       C03865                      Compound
NAME        Ethyl (S)-3-hydroxyhexanoate
FORMULA     C8H16O3
MASS        160.1099
REACTION    R04106
ENZYME      1.1.1.280
DBLINKS     PubChem: 6600
            ChEBI: 16036
            NIKKAJI: J455.990H
ATOM        11
            1   C1c C    17.2003  -15.1256
            2   C1b C    18.4100  -15.8271
            3   C1b C    15.9842  -15.8271
            4   O1a O    17.2003  -13.7229
            5   C7a C    19.6261  -15.1256
            6   C1b C    14.7745  -15.1256
            7   O7a O    20.8295  -15.8271
            8   O6a O    19.6197  -13.7229
            9   C1a C    13.5647  -15.8271
            10  C1b C    22.0455  -15.1322
            11  C1a C    23.2553  -15.8334
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     7  10 1
            10   10  11 1
///
ENTRY       C03866                      Compound
NAME        Glucuronoxylan D-glucuronate;
            Glucuronoxylan
FORMULA     (C21H32O18)n
REACTION    R04332
ENZYME      2.1.1.112
DBLINKS     PubChem: 6601
ATOM        41
            1   C1x C    30.5200  -14.7000
            2   C1y C    30.5200  -16.1000
            3   C1y C    31.7324  -16.8000
            4   C1y C    32.9449  -16.1000
            5   C1y C    32.9449  -14.7000
            6   O2x O    31.7324  -14.0000
            7   O1a O    34.1760  -13.9890
            8   O1a O    31.7324  -18.2000
            9   O2a O    29.3076  -16.8000
            10  O1a O    34.1573  -16.8000
            11  C1y C    28.0951  -17.5000
            12  O2x O    26.8640  -16.7890
            13  C1x C    25.6515  -17.4888
            14  C1y C    25.6513  -18.8888
            15  C1y C    26.8824  -19.5998
            16  C1y C    28.0949  -18.9000
            17  O2a O    29.3074  -19.6000
            18  O2a O    24.4388  -19.5888
            19  O1a O    26.8824  -20.9998
            20  C1y C    23.2264  -20.2888
            21  O2x O    22.0290  -19.5975
            22  C1x C    20.8166  -20.2976
            23  C1x C    20.8166  -21.6976
            24  C1y C    22.0140  -22.3888
            25  C1y C    23.2264  -21.6888
            26  O1a O    24.4389  -22.3888
            27  Z   *    17.8542  -22.9576
            28  O1a O    22.0140  -23.7888
            29  Z   *    37.0460  -14.0590
            30  C1y C    29.3074  -21.0000
            31  O2x O    28.1120  -21.6903
            32  C1y C    28.1122  -23.0903
            33  C1y C    29.3247  -23.7902
            34  C1y C    30.5201  -23.0999
            35  C1y C    30.5199  -21.6999
            36  O1a O    31.7324  -20.9999
            37  O1a O    29.3247  -25.1902
            38  O1a O    31.7325  -23.7999
            39  C6a C    26.8998  -23.7903
            40  O6a O    25.6873  -23.0903
            41  O6a O    26.8998  -25.1903
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11   11   9 1 #Up
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   16  17 1 #Down
            19   14  18 1 #Down
            20   15  19 1 #Up
            21   20  18 1 #Up
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   25  26 1 #Down
            29   23  27 1 #Down
            30   24  28 1 #Up
            31    7  29 1
            32   30  17 1 #Down
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   30  35 1
            39   35  36 1 #Down
            40   33  37 1 #Down
            41   34  38 1 #Up
            42   32  39 1 #Up
            43   39  40 2
            44   39  41 1
BRACKET     1    20.6500  -24.9900   20.6500  -17.6400
            1    35.2100  -12.8100   35.2100  -20.0900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  28  30  31  32  33  34
            1   35  36  37  38  39  40  41
  REPEAT    1
///
ENTRY       C03867                      Compound
NAME        High-mannose oligosaccharide
DBLINKS     PubChem: 6602
///
ENTRY       C03868                      Compound
NAME        Indole-3-acetyl-myo-inositol;
            Indol-3-ylacetyl-myo-inositol;
            Indole-3-ylacetyl-myo-inositol
FORMULA     C16H19NO7
MASS        337.1162
REACTION    R04333 R04334 R04335
ENZYME      2.3.1.72        2.4.1.156       2.4.2.34
DBLINKS     PubChem: 6603
            ChEBI: 15711
            NIKKAJI: J2.341.034F
ATOM        24
            1   C8x C    31.8636  -25.2883
            2   C8x C    31.8636  -26.6897
            3   C8x C    33.0548  -27.3904
            4   C8y C    34.3162  -26.6897
            5   C8y C    34.3162  -25.2883
            6   C8x C    33.0548  -24.5875
            7   N4x N    35.6475  -27.1102
            8   C8x C    36.4183  -25.9890
            9   C8y C    35.6475  -24.8678
            10  C1b C    36.0680  -23.5364
            11  C7a C    37.4694  -23.2562
            12  O6a O    38.3804  -24.3072
            13  O7a O    37.8899  -21.9248
            14  C1y C    39.2530  -21.6333
            15  C1y C    40.5050  -22.3452
            16  C1y C    41.6440  -21.6366
            17  C1y C    41.7048  -20.2351
            18  C1y C    40.4527  -19.5232
            19  C1y C    39.2437  -20.2319
            20  O1a O    38.0135  -19.5322
            21  O1a O    40.4441  -18.1413
            22  O1a O    42.8796  -22.3587
            23  O1a O    42.9040  -19.5717
            24  O1a O    40.5327  -23.7458
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 1
            15   14  13 1 #Up
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   19  20 1 #Up
            23   18  21 1 #Down
            24   16  22 1 #Down
            25   17  23 1 #Up
            26   15  24 1 #Up
///
ENTRY       C03870                      Compound
NAME        Isoorientin 2''-O-rhamnoside
FORMULA     C27H30O15
MASS        594.1585
REMARK
DBLINKS     PubChem: 6604
            ChEBI: 28596
            KNApSAcK: C00006208
            NIKKAJI: J533.638D
ATOM        42
            1   C1y C    27.5857  -53.8569
            2   C1y C    26.3575  -53.1466
            3   C1y C    28.7968  -53.1466
            4   O1a O    27.5857  -55.2599
            5   C1y C    26.3575  -51.7552
            6   O1a O    25.1581  -53.8569
            7   C1y C    28.7968  -51.7552
            8   O1a O    30.0077  -53.8569
            9   O2x O    27.5857  -51.0623
            10  C1a C    25.1523  -51.0566
            11  C8y C    31.4229  -44.0076
            12  C8y C    31.4229  -45.4141
            13  O2x O    32.6889  -43.2574
            14  C8x C    30.2040  -43.2574
            15  C8y C    32.6889  -46.1174
            16  C8y C    30.2040  -46.1174
            17  C8y C    33.9079  -43.9607
            18  C8y C    28.9850  -44.0076
            19  C8x C    33.9079  -45.4141
            20  O5x O    32.6889  -47.4536
            21  C8y C    28.9850  -45.4141
            22  O1a O    30.2040  -47.4770
            23  C8y C    35.1269  -43.2574
            24  O1a O    27.8129  -43.3044
            25  C8x C    35.1269  -41.8978
            26  C8x C    36.3458  -43.9607
            27  C8x C    36.3458  -41.1945
            28  C8y C    37.5649  -43.3044
            29  C8y C    37.5649  -41.8978
            30  O1a O    38.7838  -41.1945
            31  O1a O    38.7370  -44.0076
            32  C1y C    25.3280  -46.1174
            33  C1y C    25.3280  -47.5239
            34  C1y C    26.5470  -48.2272
            35  C1y C    27.7659  -47.5239
            36  C1y C    27.7659  -46.1174
            37  O2x O    26.5470  -45.4141
            38  O1a O    26.5470  -49.6338
            39  C1b C    24.1090  -45.4141
            40  O2a O    29.1243  -49.3472
            41  O1a O    24.1794  -48.2272
            42  O1a O    22.8900  -46.1174
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7   9 1
            11   11  13 1
            12   11  14 1
            13   12  15 1
            14   12  16 1
            15   13  17 1
            16   14  18 2
            17   15  19 1
            18   15  20 2
            19   16  21 2
            20   16  22 1
            21   17  23 1
            22   18  24 1
            23   23  25 1
            24   23  26 2
            25   25  27 2
            26   26  28 1
            27   27  29 1
            28   29  30 1
            29   17  19 2
            30   18  21 1
            31   28  29 2
            32   28  31 1
            33   11  12 2
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   32  37 1
            40   36  21 1 #Up
            41   34  38 1 #Up
            42   32  39 1 #Up
            43   35  40 1 #Down
            44   33  41 1 #Down
            45   39  42 1
            46    7  40 1
///
ENTRY       C03871                      Compound
NAME        L-2-Amino-6-oxoheptanedioate;
            L-2-Amino-6-oxopimelate
FORMULA     C7H11NO5
MASS        189.0637
REACTION    R02755 R04336
PATHWAY     ko00300  Lysine biosynthesis
ENZYME      1.4.1.16
DBLINKS     PubChem: 6605
            ChEBI: 28245
            PDB-CCD: 26P
            3DMET: B00648
            NIKKAJI: J1.813.077G
ATOM        13
            1   C1c C    -1.4310   -0.1897
            2   C6a C    -2.1448    0.2241
            3   C1b C    -0.7138    0.2241
            4   N1a N    -1.4310   -1.0172
            5   O6a O    -2.8552   -0.1931
            6   O6a O    -2.1414    1.0483
            7   C1b C     0.0000   -0.1897
            8   C1b C     0.7138    0.2241
            9   C5a C     1.4276   -0.1897
            10  C6a C     2.1448    0.2241
            11  O5a O     1.4276   -1.0172
            12  O6a O     2.8552   -0.1897
            13  O6a O     2.1448    1.0483
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   10  13 2
///
ENTRY       C03872                      Compound
NAME        L-Serine-phosphoethanolamine;
            Serine phosphoethanolamine
FORMULA     C5H13N2O6P
MASS        228.0511
REACTION    R02563 R02817
PATHWAY     ko00564  Glycerophospholipid metabolism
ENZYME      2.7.8.4         3.1.4.13
DBLINKS     PubChem: 6606
            ChEBI: 16542
            3DMET: B01695
            NIKKAJI: J2.744.403B
ATOM        14
            1   P1b P    17.8179  -15.0950
            2   O2b O    19.2220  -15.0950
            3   O2b O    16.4265  -15.0950
            4   O1c O    17.8179  -13.6974
            5   O1c O    17.8813  -16.4994
            6   C1b C    20.4265  -14.3994
            7   C1b C    15.2090  -15.7972
            8   C1c C    21.6441  -15.1016
            9   C1b C    13.9981  -15.0950
            10  C6a C    22.8615  -14.3994
            11  N1a N    21.6441  -16.5058
            12  N1a N    12.7871  -15.7972
            13  O6a O    24.0726  -15.1016
            14  O6a O    22.8615  -13.0081
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1
            12   10  13 1
            13   10  14 2
///
ENTRY       C03873                      Compound
NAME        Linoleoylphosphatidylcholine;
            2-Acyl-1-linoleoyl-sn-glycero-3-phosphocholine
FORMULA     C27H50NO8PR
REMARK
DBLINKS     PubChem: 6607
ATOM        38
            1   C1c C     7.5366  -12.8298
            2   C1b C     7.5906  -14.6701
            3   C1b C     8.7847  -12.1337
            4   O7a O     6.4244  -12.1497
            5   O2b O     8.6887  -15.3663
            6   O7a O    10.0090  -12.8697
            7   C7a C     5.2802  -12.7739
            8   P1b P    10.0011  -15.3663
            9   C7a C    11.2571  -12.1736
            10  O6a O     5.2401  -14.0701
            11  R   R     4.1681  -12.0938
            12  O2b O    11.3052  -15.3663
            13  O1c O    10.0011  -14.0459
            14  O1c O    10.0090  -16.7745
            15  C1b C    12.4814  -12.9017
            16  O6a O    11.2732  -10.7414
            17  C1b C    11.9614  -16.4944
            18  C1b C    13.7298  -12.2137
            19  C1b C    13.2657  -16.4944
            20  C1b C    14.9538  -12.9419
            21  N1d N    13.9138  -17.6226 #+
            22  C1b C    16.2022  -12.2458
            23  C1a C    15.3579  -17.6226
            24  C1a C    13.0557  -18.8208
            25  C1a C    14.8479  -18.9809
            26  C1b C    17.4264  -12.9818
            27  C1b C    18.6746  -12.2857
            28  C1b C    19.8988  -13.0219
            29  C2b C    21.1470  -12.3258
            30  C2b C    22.5712  -12.3258
            31  C1b C    23.8034  -13.0380
            32  C2b C    25.0436  -12.3258
            33  C2b C    26.4679  -12.3258
            34  C1b C    27.7000  -13.0380
            35  C1b C    28.9403  -12.3258
            36  C1b C    30.1727  -13.0380
            37  C1b C    31.4127  -12.3258
            38  C1a C    32.6530  -13.0458
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 2
            16   12  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
///
ENTRY       C03874                      Compound
NAME        Myosin heavy-chain phosphate
FORMULA     C5H9N2O6PR2
REACTION    R04023
ENZYME      2.7.11.7
DBLINKS     PubChem: 6608
ATOM        16
            1   C1c C    27.7646  -22.0083
            2   C5a C    26.5482  -22.7126
            3   N1b N    27.7646  -20.6115
            4   C1c C    28.9695  -22.7126
            5   N1b N    25.3376  -22.0083
            6   O5a O    26.5482  -24.1153
            7   C5a C    26.5482  -19.9130
            8   O2b O    30.1802  -22.0083
            9   R   R    24.1270  -22.7126
            10  O5a O    26.5482  -18.5161
            11  R   R    25.3376  -20.6115
            12  C1a C    28.9695  -24.1126
            13  P1b P    31.5802  -22.0083
            14  O1c O    31.5802  -23.4083
            15  O1c O    32.9802  -22.0083
            16  O1c O    31.5802  -20.6083
BOND        15
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    4  12 1 #Down
            12    8  13 1
            13   13  14 2
            14   13  15 1
            15   13  16 1
///
ENTRY       C03875                      Compound
NAME        Myosin light chain phosphate;
            Myosin light-chain phosphate
FORMULA     C4H7N2O6PR2
REACTION    R03150 R03151
ENZYME      2.7.11.18       3.1.3.53
DBLINKS     PubChem: 6609
ATOM        15
            1   C1c C    26.3646  -22.0083
            2   C5a C    25.1482  -22.7127
            3   N1b N    26.3646  -20.6115
            4   C1b C    27.5695  -22.7127
            5   N1b N    23.9377  -22.0083
            6   O5a O    25.1482  -24.1153
            7   C5a C    25.1482  -19.9130
            8   O2b O    28.7802  -22.0083
            9   R   R    22.7271  -22.7127
            10  O5a O    25.1482  -18.5161
            11  R   R    23.9377  -20.6115
            12  P1b P    30.1803  -22.0083
            13  O1c O    30.1803  -23.4084
            14  O1c O    31.5803  -22.0083
            15  O1c O    30.1803  -20.6083
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 2
            13   12  14 1
            14   12  15 1
///
ENTRY       C03878                      Compound
NAME        N-Acetyl-beta-D-glucosamine
FORMULA     C8H15NO6
MASS        221.0899
DBLINKS     PubChem: 6611
            ChEBI: 28009
            NIKKAJI: J419.924C
ATOM        15
            1   C1y C     0.3586    0.0276
            2   C1y C    -0.3379   -0.3759
            3   C1y C     0.3586    0.8276
            4   N1b N     0.9724   -0.5759
            5   C1y C    -1.0241    0.0276
            6   O1a O    -0.3345   -1.1724
            7   O2x O    -0.3379    1.2310
            8   O1a O     1.0552    1.2310
            9   C5a C     1.7621   -1.0103
            10  C1y C    -1.0241    0.8276
            11  O1a O    -1.7138   -0.3759
            12  C1a C     2.5345   -0.6103
            13  O5a O     1.7655   -1.9862
            14  C1b C    -1.7138    1.2310
            15  O1a O    -2.3241    0.7069
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1
///
ENTRY       C03879                      Compound
NAME        N-Acetyl-beta-D-hexosaminide
FORMULA     C8H14NO6R
DBLINKS     PubChem: 6612
            ChEBI: 28000
ATOM        16
            1   C1y C    18.8016  -14.0824
            2   C1y C    18.8016  -12.7217
            3   C1y C    17.6203  -14.7690
            4   N1b N    20.1606  -14.9342
            5   O2x O    17.6203  -12.0475
            6   O2a O    19.9644  -12.0475
            7   C1y C    16.4575  -14.0824
            8   O1a O    17.6203  -16.1173
            9   C5a C    21.3482  -15.8557
            10  C1y C    16.4575  -12.7217
            11  R   R    21.1333  -12.7154
            12  O1a O    15.2886  -14.7503
            13  C1a C    21.3482  -17.1979
            14  O5a O    22.5047  -15.1754
            15  C1b C    15.2947  -12.0475
            16  O1a O    14.1257  -12.7217
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1
///
ENTRY       C03880                      Compound
NAME        N-Substituted aminoacyl-tRNA
FORMULA     C13H18NO12PR4(C5H8O6PR)n
REACTION    R04238
ENZYME      3.1.1.29
DBLINKS     PubChem: 6613
ATOM        44
            1   C1y C     0.1069    0.5345
            2   C1y C    -0.1069    1.1862
            3   C1y C     0.8034    0.5345
            4   O2b O    -0.3103   -0.0483
            5   O2x O     0.4414    1.5828
            6   C1b C    -0.7897    1.4069
            7   C1y C     1.0000    1.1724
            8   O1a O     1.2103   -0.0207
            9   P1b P    -0.3138   -0.7655
            10  O2b O    -0.9379    2.3828
            11  R   R     1.6552    1.3828
            12  O2b O     0.4034   -0.7655
            13  O1c O    -0.3172   -1.4828
            14  O1c O    -1.0345   -0.7621
            15  P1b P    -1.6103    2.3793
            16  C1b C     0.5483   -1.7414
            17  O2b O    -1.6069    3.0517
            18  O1c O    -1.6138    1.7035
            19  O1c O    -2.2828    2.3828
            20  C1y C     1.2310   -1.9655
            21  C1y C    -1.2103    3.6000
            22  C1y C     1.4414   -2.6172
            23  O2x O     1.7828   -1.5690
            24  C1y C    -1.4207    4.2414
            25  C1y C    -0.5138    3.6000
            26  C1y C     2.1414   -2.6172
            27  O7a O     1.0207   -3.1931
            28  C1y C     2.3379   -1.9724
            29  O2x O    -0.8759    4.6379
            30  C1b C    -2.0621    4.4448
            31  C1y C    -0.3138    4.2310
            32  O1a O    -0.1069    3.0448
            33  O1a O     2.5483   -3.1690
            34  C7a C     0.3345   -3.1207
            35  R   R     3.0207   -1.7483
            36  O1a O    -2.5655    3.9897
            37  R   R     0.3414    4.4310
            38  C1c C    -0.0724   -3.6759
            39  O6a O     0.0586   -2.4897
            40  N1b N     0.2069   -4.3035
            41  R   R    -0.7552   -3.6000
            42  C5a C    -0.2000   -4.8586
            43  O5a O     0.0793   -5.4897
            44  R   R    -0.8828   -4.7862
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1 #Up
            40   38  41 1
            41   40  42 1
            42   42  43 2
            43   42  44 1
            44    5   7 1
            45   26  28 1
            46   29  31 1
BRACKET     1    -1.2310    1.7897   -0.5000    1.7897
            1     0.8103   -1.3517    0.1000   -1.3517
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C03881                      Compound
NAME        N-Tetradecanoylglycylpeptide
FORMULA     C16H31NO3(C2H2NOR)n
REACTION    R03992
ENZYME      2.3.1.97
DBLINKS     PubChem: 6614
            ChEBI: 17739
ATOM        25
            1   N1b N    23.5200  -21.2800
            2   C1b C    24.7100  -20.5800
            3   C5a C    25.9700  -21.2800
            4   N1b N    27.1600  -20.5800
            5   O5a O    25.9700  -22.6800
            6   C1c C    28.3500  -21.2800
            7   R   R    28.3500  -22.6800
            8   C6a C    29.6100  -20.5800
            9   O6a O    29.6100  -19.1800
            10  O6a O    30.8000  -21.2800
            11  C5a C    22.3076  -20.5800
            12  C1b C    21.0951  -21.2800
            13  C1b C    19.8827  -20.5800
            14  C1b C    18.6703  -21.2800
            15  C1b C    17.4578  -20.5800
            16  C1b C    16.2454  -21.2800
            17  C1b C    15.0330  -20.5800
            18  C1b C    13.8205  -21.2800
            19  C1b C    12.6081  -20.5800
            20  C1b C    11.3956  -21.2800
            21  C1b C    10.1832  -20.5800
            22  C1b C     8.9708  -21.2800
            23  C1b C     7.7583  -20.5800
            24  C1a C     6.5459  -21.2800
            25  O5a O    22.3076  -19.1800
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     6   7 1 #Down
            7     6   8 1
            8     8   9 2
            9     8  10 1
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   11  25 2
BRACKET     1    25.8300  -23.5900   25.8300  -19.1100
            1    28.4900  -19.1100   28.4900  -23.5900
            1  n
  ORIGINAL  1    3   4   5   6   7
  REPEAT    1
///
ENTRY       C03882                      Compound
NAME        Piperine;
            N-[(E,E)-Piperoyl]piperidine;
            1-Piperoyl-piperidine
FORMULA     C17H19NO3
MASS        285.1365
REMARK
COMMENT     Source: Piper nigrum [TAX:13216]
REACTION    R03994
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
ENZYME      2.3.1.145
DBLINKS     CAS: 94-62-2
            PubChem: 6615
            ChEBI: 28821
            KNApSAcK: C00002065
            3DMET: B00649
            NIKKAJI: J4.701E
ATOM        21
            1   C8y C    13.4872  -14.7556
            2   C8y C    13.4872  -16.1637
            3   C8x C    14.6905  -14.0579
            4   O2x O    12.1495  -14.3332
            5   C8x C    14.6905  -16.8742
            6   O2x O    12.1431  -16.5990
            7   C8y C    15.9130  -14.7556
            8   C1x C    11.3302  -15.4532
            9   C8x C    15.9130  -16.1637
            10  C2b C    17.1163  -14.0579
            11  C2b C    18.3260  -14.7491
            12  C2b C    19.5293  -14.0516
            13  C2b C    20.7326  -14.7428
            14  C5a C    21.9358  -14.0451
            15  N1y N    23.1456  -14.7428
            16  O5a O    21.9295  -12.6498
            17  C1x C    23.1456  -16.1318
            18  C1x C    24.3553  -14.0260
            19  C1x C    24.3681  -16.8293
            20  C1x C    25.5777  -14.7300
            21  C1x C    25.5842  -16.1381
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21    6   8 1
            22    7   9 2
            23   20  21 1
///
ENTRY       C03884                      Compound
NAME        Ngamma-Monomethyl-L-arginine
FORMULA     C7H16N4O2
MASS        188.1273
ENZYME      1.14.13.39 (I)
DBLINKS     PubChem: 6617
            ChEBI: 28229
            PDB-CCD: NMM
            NIKKAJI: J264.000G
ATOM        13
            1   C1b C    20.7302  -14.3436
            2   C1c C    21.7827  -15.0513
            3   C1b C    19.5371  -14.7647
            4   C6a C    22.9758  -14.6302
            5   N1a N    21.7770  -16.5835
            6   C1b C    18.4493  -14.1155
            7   O6a O    24.0109  -15.3612
            8   O6a O    22.9758  -13.3671
            9   N1b N    16.7416  -14.9692
            10  C2c C    15.6364  -14.2559
            11  N1b N    14.4024  -14.9401
            12  N2a N    15.6421  -12.9459
            13  C1a C    12.8585  -14.0278
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
///
ENTRY       C03885                      Compound
NAME        3-Nonaprenyl-4-hydroxybenzoate;
            Nonaprenyl-4-hydroxybenzoate
FORMULA     C52H78O3
MASS        750.5951
REACTION    R07273
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.39
DBLINKS     PubChem: 6618
            ChEBI: 18162
            NIKKAJI: J2.744.423G
ATOM        55
            1   C1b C    47.8925  -16.9035
            2   C2b C    49.1074  -16.2061
            3   C2c C    50.3224  -16.9035
            4   C1a C    50.3224  -18.3053
            5   C1b C    43.0396  -16.9035
            6   C2b C    44.2547  -16.2061
            7   C2c C    45.4625  -16.9035
            8   C1b C    46.6774  -16.2061
            9   C1a C    45.4625  -18.3053
            10  C1b C    38.1795  -16.9035
            11  C2b C    39.3946  -16.2061
            12  C2c C    40.6095  -16.9035
            13  C1b C    41.8245  -16.2061
            14  C1a C    40.6095  -18.3053
            15  C1b C    33.3243  -16.9035
            16  C2b C    34.5393  -16.2061
            17  C2c C    35.7544  -16.9035
            18  C1b C    36.9624  -16.2061
            19  C1a C    35.7544  -18.3053
            20  C1b C    28.4644  -16.9035
            21  C2b C    29.6794  -16.2061
            22  C2c C    30.8943  -16.9035
            23  C1b C    32.1094  -16.2061
            24  C1a C    30.8943  -18.3053
            25  C1b C    23.6115  -16.9035
            26  C2b C    24.8264  -16.2061
            27  C2c C    26.0413  -16.9035
            28  C1b C    27.2493  -16.2061
            29  C1a C    26.0413  -18.3053
            30  C1b C    18.7577  -16.9035
            31  C2b C    19.9728  -16.2061
            32  C2c C    21.1877  -16.9035
            33  C1b C    22.4026  -16.2061
            34  C1a C    21.1877  -18.3053
            35  C1b C    13.9040  -16.9106
            36  C2b C    15.1191  -16.2132
            37  C2c C    16.3339  -16.9106
            38  C1b C    17.5419  -16.2132
            39  C1a C    16.3339  -18.3124
            40  C1b C    12.6891  -16.2130
            41  C1b C     9.0386  -16.8815
            42  C2b C    10.2591  -16.1937
            43  C2c C    11.4684  -16.9008
            44  C1a C    11.4574  -18.3027
            45  C1a C    51.5375  -16.2061
            46  C8y C     7.8261  -16.1815
            47  C8y C     6.6137  -16.8815
            48  C8x C     5.4013  -16.1815
            49  C8x C     5.4013  -14.7815
            50  C8y C     6.6137  -14.0815
            51  C8x C     7.8261  -14.7815
            52  O1a O     6.6137  -18.2815
            53  C6a C     6.6137  -12.6815
            54  O6a O     5.4013  -11.9815
            55  O6a O     7.8261  -11.9815
BOND        55
            1    13   5 1
            2    32  34 1
            3    33  25 1
            4    35  36 1
            5    15  16 1
            6    36  37 2
            7     5   6 1
            8    37  38 1
            9    16  17 2
            10   37  39 1
            11   38  30 1
            12    1   2 1
            13   17  18 1
            14    6   7 2
            15   17  19 1
            16   18  10 1
            17    7   8 1
            18   20  21 1
            19    2   3 2
            20   21  22 2
            21    7   9 1
            22   22  23 1
            23    8   1 1
            24   35  40 1
            25   22  24 1
            26   23  15 1
            27   25  26 1
            28   10  11 1
            29   26  27 2
            30   27  28 1
            31   11  12 2
            32   27  29 1
            33   28  20 1
            34    3   4 1
            35   12  13 1
            36   30  31 1
            37   41  42 1
            38   31  32 2
            39   42  43 2
            40   43  40 1
            41   12  14 1
            42   43  44 1
            43   32  33 1
            44    3  45 1
            45   41  46 1
            46   46  47 1
            47   47  48 2
            48   48  49 1
            49   49  50 2
            50   50  51 1
            51   51  46 2
            52   47  52 1
            53   50  53 1
            54   53  54 2
            55   53  55 1
///
ENTRY       C03886                      Compound
NAME        Nucleoside 5'-phosphoacylate
FORMULA     C6H9O8PR2
DBLINKS     PubChem: 6619
ATOM        17
            1   C1y C     0.9345    0.1724
            2   C1y C     1.1862   -0.6138
            3   O2x O     1.6000    0.6517
            4   C1b C     0.1483    0.4345
            5   C1y C     2.0172   -0.6138
            6   O1a O     0.7000   -1.2828
            7   C1y C     2.2724    0.1724
            8   O2b O    -0.4621   -0.1172
            9   O1a O     2.5035   -1.2828
            10  R   R     3.0552    0.4345
            11  P1b P    -1.2862   -0.1138
            12  O7a O    -2.1138   -0.1138
            13  O1c O    -1.2862    0.7103
            14  O1c O    -1.2897   -0.9414
            15  C7a C    -2.5276    0.5966
            16  O6a O    -3.3483    0.5931
            17  R   R    -2.1103    1.3138
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1 #Up
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 2
            16   15  17 1
            17    5   7 1
///
ENTRY       C03887                      Compound
NAME        Oxidized Cypridina luciferin
FORMULA     C21H27N7O
MASS        393.2277
REACTION    R04063
ENZYME      1.13.12.6
DBLINKS     PubChem: 6620
            ChEBI: 17216
            NIKKAJI: J2.744.438E
ATOM        29
            1   C8y C    22.0682  -16.3882
            2   N5x N    20.7384  -15.9447
            3   C8y C    22.3573  -17.7631
            4   N1b N    22.8906  -15.2637
            5   C8x C    19.7039  -16.8763
            6   N5x N    21.3037  -18.6818
            7   C1b C    23.6810  -18.2063
            8   C5a C    22.0875  -14.1329
            9   C8y C    19.9802  -18.2386
            10  C1b C    24.7281  -17.2812
            11  C1c C    22.5373  -12.8094
            12  C8y C    18.9329  -19.1637
            13  C1b C    26.0518  -17.7181
            14  C1b C    23.9059  -12.5396
            15  C1a C    21.6120  -11.7621
            16  C8y C    17.5515  -18.8681
            17  C8x C    19.0613  -20.5708
            18  N1b N    27.0989  -16.7929
            19  C1a C    24.3555  -11.2160
            20  C8y C    16.8382  -20.0889
            21  C8x C    16.8447  -17.6473
            22  N4x N    17.7827  -21.1298
            23  C2c C    28.4226  -17.2363
            24  C8x C    15.4248  -20.0889
            25  C8x C    15.4441  -17.6410
            26  N1a N    29.4699  -16.3110
            27  N2a N    28.7052  -18.6047
            28  C8x C    14.7374  -18.8618
            29  O5a O    20.7331  -14.3309
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   16  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   20  24 1
            24   21  25 2
            25   23  26 1
            26   23  27 2
            27   24  28 2
            28    6   9 1
            29   20  22 1
            30   25  28 1
            31    8  29 2
///
ENTRY       C03888                      Compound
NAME        Oxidized Watasenia luciferin
FORMULA     C25H21N3O9S2
MASS        571.0719
REACTION    R04078
ENZYME      1.13.12.8
DBLINKS     PubChem: 6621
            ChEBI: 16877
            NIKKAJI: J1.791.042F
ATOM        39
            1   C8y C    21.8383  -15.6147
            2   N5x N    20.6344  -14.9268
            3   C8y C    21.8205  -16.9964
            4   N1b N    23.0480  -14.9089
            5   C8x C    19.4364  -15.6325
            6   N5x N    20.6463  -17.7023
            7   C1b C    23.0304  -17.6904
            8   C5a C    23.0422  -13.5153
            9   C8y C    19.4364  -17.0083
            10  C8y C    24.2223  -16.9906
            11  C1b C    23.9850  -12.5486
            12  C8y C    18.2386  -17.7081
            13  C8x C    25.4262  -17.6844
            14  C8x C    24.2223  -15.6087
            15  C8y C    25.4024  -12.5486
            16  C8x C    18.2386  -19.1137
            17  C8x C    17.0228  -17.0083
            18  C8x C    26.6359  -16.9964
            19  C8x C    25.4143  -14.9089
            20  C8x C    26.0905  -13.7585
            21  C8x C    26.1141  -11.3627
            22  C8x C    17.0228  -19.8194
            23  C8x C    15.8189  -17.7081
            24  C8x C    26.6240  -15.5968
            25  C8x C    27.4782  -13.7823
            26  C8x C    27.5018  -11.3746
            27  C8y C    15.8189  -19.1137
            28  C8y C    28.1780  -12.5724
            29  O2a O    14.6150  -19.8017
            30  O2a O    29.7020  -12.5486
            31  S4a S    13.1926  -19.8017
            32  O1d O    13.1926  -18.3794
            33  O1d O    11.7704  -19.8017
            34  O1d O    13.1926  -21.2241
            35  S4a S    31.1244  -12.5486
            36  O1d O    31.1244  -11.1264
            37  O1d O    32.5467  -12.5486
            38  O1d O    31.1244  -13.9710
            39  O5a O    21.7289  -12.9842
BOND        42
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 2
            16   12  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   16  22 1
            22   17  23 2
            23   18  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 2
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30    6   9 1
            31   19  24 2
            32   23  27 1
            33   26  28 2
            34   29  31 1
            35   31  32 2
            36   31  33 2
            37   31  34 1
            38   30  35 1
            39   35  36 2
            40   35  37 2
            41   35  38 1
            42    8  39 2
///
ENTRY       C03889                      Compound
NAME        Palmitoylphosphatidylcholine
FORMULA     C25H49NO8PR
REACTION    R08389
ENZYME      2.3.1.135
DBLINKS     PubChem: 6622
ATOM        36
            1   C1c C    17.1818  -15.2778
            2   C1b C    17.1818  -16.6708
            3   C1b C    18.3854  -14.5816
            4   O7a O    15.9785  -14.5816
            5   O2b O    18.3854  -17.3604
            6   O7a O    18.3854  -13.1955
            7   C7a C    14.7750  -15.2778
            8   P1b P    18.3854  -18.7531
            9   C7a C    19.5889  -12.4991
            10  O6a O    14.7750  -16.6708
            11  R   R    13.5715  -14.5816
            12  O2b O    19.5889  -19.4496
            13  O1c O    17.1818  -19.4496
            14  O1c O    18.3787  -20.4774 #-
            15  C1b C    20.7924  -13.1955
            16  O6a O    19.5889  -11.1061
            17  C1b C    20.7924  -18.7531
            18  C1b C    21.9959  -12.4991
            19  C1b C    21.9959  -19.4496
            20  C1b C    23.1994  -13.1955
            21  N1d N    23.1994  -18.7531 #+
            22  C1b C    24.4029  -12.4991
            23  C1a C    24.5429  -19.2396
            24  C1a C    23.1994  -17.3604
            25  C1a C    23.5578  -20.0919
            26  C1b C    25.6064  -13.1955
            27  C1b C    26.8100  -12.4991
            28  C1b C    28.0135  -13.1955
            29  C1b C    29.2170  -12.4991
            30  C1b C    30.4205  -13.1955
            31  C1b C    31.6240  -12.4991
            32  C1b C    32.8275  -13.1955
            33  C1b C    34.0310  -12.4991
            34  C1b C    35.2343  -13.1955
            35  C1b C    36.4379  -12.4991
            36  C1a C    37.6414  -13.1955
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   12  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
///
ENTRY       C03890                      Compound
NAME        Peptide(N-Glu, Asp, Cystine)
FORMULA     C15H23N4O10S2R
DBLINKS     PubChem: 6623
ATOM        32
            1   C1c C     0.6241    0.9276
            2   C5a C     0.6172    0.2897
            3   N1b N    -0.0586    1.3759
            4   C1b C     1.2655    1.3000
            5   N1b N    -0.1310   -0.2483
            6   O5a O     1.2793   -0.1345
            7   C5a C    -0.9379    1.7207
            8   C6a C     1.2655    2.0448
            9   C1c C    -0.3828   -0.9069
            10  C1c C    -1.6379    1.4724
            11  O5a O    -0.9379    2.4586
            12  O6a O     0.6793    2.4276
            13  O6a O     1.9241    2.4345
            14  C1b C     0.0000   -1.5483
            15  C6a C    -1.1276   -0.8310
            16  C1b C    -2.2552    1.8897
            17  N1b N    -1.6414    0.6448
            18  S3a S     0.8690   -1.5345
            19  O6a O    -1.4966   -0.1759
            20  O6a O    -1.4414   -1.5000
            21  C1b C    -2.9552    1.6379
            22  R   R    -2.7138    0.2000
            23  S3a S     1.4793   -2.2793
            24  C6a C    -3.4241    2.2207
            25  C1b C     2.0655   -3.0103
            26  O6a O    -4.1552    2.0966
            27  O6a O    -3.1655    2.9276
            28  C1c C     2.8034   -2.8966
            29  C6a C     3.3379   -3.4207
            30  N1a N     3.1586   -2.2069
            31  O6a O     4.0759   -3.2862
            32  O6a O     3.0207   -4.0897
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
///
ENTRY       C03892                      Compound
NAME        Phosphatidylglycerophosphate;
            3(3-sn-Phosphatidyl)-sn-glycerol 1-phosphate;
            3(3-Phosphatidyl-)L-glycerol 1-phosphate;
            1,2-Diacyl-sn-glycero-3-phospho-sn-glycerol 3'-phosphate
FORMULA     C8H14O13P2R2
REMARK
REACTION    R01801 R02029
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.8.5         3.1.3.27
DBLINKS     PubChem: 6624
            ChEBI: 37393
            LIPIDMAPS: LMGP05010000
ATOM        25
            1   P1b P    27.1543  -21.5318
            2   O2b O    25.5049  -21.5667
            3   O2b O    28.5112  -21.5318
            4   O1c O    27.1426  -19.9876
            5   O1c O    27.1309  -22.9998
            6   C1b C    24.0778  -21.2334
            7   C1b C    29.6928  -22.2219
            8   C1c C    24.0778  -19.8648
            9   C1c C    29.6928  -23.5904
            10  O7a O    22.7091  -19.8648
            11  C1b C    24.0778  -18.4961
            12  C1b C    30.8801  -24.2748
            13  O1a O    28.5112  -24.2748
            14  C7a C    22.0189  -18.6832
            15  O7a O    25.2651  -17.8117
            16  O2b O    30.8801  -25.6375
            17  O6a O    20.6620  -18.6832
            18  R   R    22.7091  -17.4959
            19  C7a C    25.2651  -16.4373
            20  P1b P    32.3539  -25.6552
            21  O6a O    24.0778  -15.7648
            22  R   R    26.4524  -15.7648
            23  O1c O    33.7109  -25.6375
            24  O1c O    32.3482  -24.2222
            25  O1c O    32.3539  -27.0179
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   20  25 2
///
ENTRY       C03893                      Compound
NAME        Poly(alpha-L-1,4-guluronate)
FORMULA     (C12H16O12)n
DBLINKS     PubChem: 6625
ATOM        26
            1   C1y C    16.8700  -15.6800
            2   C1x C    16.8700  -17.0800
            3   C1y C    18.0600  -17.7800
            4   C1y C    19.3200  -17.0800
            5   C1y C    19.3200  -15.6800
            6   O2x O    18.0600  -14.9800
            7   C1y C    24.5000  -17.0800
            8   C1y C    24.5000  -15.6800
            9   O2a O    21.9100  -14.7000
            10  O2x O    25.7600  -17.7800
            11  C1y C    26.9500  -17.0800
            12  C1y C    26.9500  -15.6800
            13  C1y C    25.7600  -14.9800
            14  C6a C    15.6800  -14.9800
            15  O1a O    18.0600  -19.1800
            16  Z   *    11.9000  -18.4800
            17  O1a O    25.7600  -13.5800
            18  O1a O    28.1400  -14.9800
            19  O1a O    28.1400  -17.7800
            20  O6a O    14.4900  -15.6800
            21  O6a O    15.6800  -13.5800
            22  Z   *    31.5000  -17.7800
            23  O1a O    20.5100  -17.9900
            24  C6a C    23.3100  -17.7800
            25  O6a O    22.1200  -16.8700
            26  O6a O    23.3100  -19.1800
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1 #Up
            9     5   9 1 #Up
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   14   1 1 #Down
            16    3  15 1 #Up
            17    2  16 1 #Down
            18   13  17 1 #Down
            19   12  18 1 #Down
            20   11  19 1 #Down
            21   14  20 2
            22   14  21 1
            23   19  22 1
            24    4  23 1 #Up
            25    7  24 1 #Up
            26   24  25 1
            27   24  26 2
BRACKET     1    13.8600  -19.7400   13.8600  -12.6000
            1    30.2400  -12.6000   30.2400  -19.7400
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  17
            1   18  19  20  21  23  24  25  26
  REPEAT    1
///
ENTRY       C03894                      Compound
NAME        Propane-1,2-diol 1-phosphate
FORMULA     C3H9O5P
MASS        156.0188
REACTION    R04236
ENZYME      1.1.1.7
DBLINKS     PubChem: 6626
            ChEBI: 18025
            NIKKAJI: J1.270.503D
ATOM        9
            1   P1b P    20.2508  -14.7636
            2   O2b O    18.8529  -14.7764
            3   O1c O    21.6490  -14.7636
            4   O1c O    20.2445  -13.3655
            5   O1c O    20.2508  -16.1682
            6   C1b C    17.6416  -15.4724
            7   C1c C    16.4239  -14.7764
            8   C1a C    15.2126  -15.4724
            9   O1a O    16.4239  -13.3718
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
///
ENTRY       C03895                      Compound
NAME        Peptide-L-methionine (S)-S-oxide
FORMULA     C6H10N2O3SR2
REACTION    R04120
ENZYME      1.8.4.11
DBLINKS     PubChem: 6627
            ChEBI: 15989
ATOM        14
            1   C1c C    22.0973  -15.1112
            2   C5a C    20.8856  -14.4087
            3   C1b C    22.0973  -16.5101
            4   N1b N    23.3149  -14.4087
            5   N1b N    19.6741  -15.1112
            6   O5a O    20.8856  -13.0098
            7   C1b C    20.8856  -17.2125
            8   C5a C    24.5266  -15.1112
            9   R   R    18.4624  -14.4087
            10  S4a S    20.8856  -18.6116
            11  O5a O    24.5266  -16.5101
            12  R   R    25.7383  -14.4087
            13  C1a C    19.3241  -19.3780
            14  O3c O    22.0973  -19.3080
BOND        13
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 2
            11    8  12 1
            12   10  13 1 #Up
            13   10  14 2
///
ENTRY       C03896                      Compound
NAME        Protein(N-Glu, Asp, Cystine)
FORMULA     C15H23N4O10S2R
DBLINKS     PubChem: 6628
ATOM        32
            1   C1c C     0.6207    0.9345
            2   C5a C     0.6138    0.2931
            3   N1b N    -0.0621    1.3793
            4   C1b C     1.2621    1.3069
            5   N1b N    -0.1379   -0.2414
            6   O5a O     1.2724   -0.1276
            7   C5a C    -0.9448    1.7276
            8   C6a C     1.2586    2.0517
            9   C1c C    -0.3862   -0.9000
            10  C1c C    -1.6414    1.4793
            11  O5a O    -0.9448    2.4655
            12  O6a O     0.6759    2.4345
            13  O6a O     1.9207    2.4414
            14  C1b C    -0.0069   -1.5414
            15  C6a C    -1.0828   -0.8931
            16  C1b C    -2.2586    1.8966
            17  N1b N    -1.6448    0.6517
            18  S3a S     0.8655   -1.5276
            19  O6a O    -1.4517   -0.2414
            20  O6a O    -1.3966   -1.5655
            21  C1b C    -2.9621    1.6448
            22  R   R    -2.7172    0.2034
            23  S3a S     1.4724   -2.2724
            24  C6a C    -3.4310    2.2276
            25  C1b C     2.0621   -3.0035
            26  O6a O    -4.1621    2.1034
            27  O6a O    -3.1690    2.9345
            28  C1c C     2.7966   -2.8897
            29  C6a C     3.3310   -3.4138
            30  N1a N     3.1552   -2.2000
            31  O6a O     4.0690   -3.2793
            32  O6a O     3.0172   -4.0828
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
///
ENTRY       C03897                      Compound
NAME        Quercetin 3,3',7-trissulfate
FORMULA     C15H10O16S3
MASS        541.9131
REMARK
REACTION    R03289
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.8.2.28
DBLINKS     PubChem: 6629
            ChEBI: 16557
            KNApSAcK: C00004962
            3DMET: B00650
            NIKKAJI: J2.744.538A
ATOM        34
            1   O2a O    34.3350  -16.6913
            2   S4a S    35.7224  -16.6913
            3   O1d O    35.7161  -18.0787
            4   O1d O    37.1098  -16.6913
            5   O1d O    35.7161  -15.2975
            6   C8y C    29.4367  -16.5559
            7   C8y C    29.4874  -18.0072
            8   C8y C    30.6388  -15.8527
            9   O2x O    28.2091  -15.8462
            10  C8y C    28.2156  -18.6721
            11  O2a O    30.6514  -18.6657
            12  C8x C    30.6323  -14.4715
            13  C8x C    31.8471  -16.5431
            14  C8y C    26.9880  -16.5622
            15  C8y C    26.9880  -17.9688
            16  O5x O    28.2156  -20.0660
            17  S4a S    32.0388  -18.6657
            18  C8x C    31.8278  -13.7620
            19  C8y C    33.0235  -15.9037
            20  C8x C    25.7732  -15.8653
            21  C8y C    25.7732  -18.6785
            22  O1d O    32.0325  -20.0532
            23  O1d O    33.4262  -18.6657
            24  O1d O    32.0325  -17.2720
            25  C8y C    33.0363  -14.4524
            26  C8y C    24.5648  -16.5622
            27  C8x C    24.5648  -17.9688
            28  O1a O    25.7668  -20.0723
            29  O1a O    34.2447  -13.7620
            30  O2a O    23.3628  -15.8653
            31  S4a S    21.9690  -15.8653
            32  O1d O    21.9690  -14.4780
            33  O1d O    20.5816  -15.8653
            34  O1d O    21.9690  -17.2592
BOND        36
            1     2   5 2
            2     1   2 1
            3     2   3 1
            4     2   4 2
            5     6   7 2
            6     6   8 1
            7     6   9 1
            8     7  10 1
            9     7  11 1
            10    8  12 1
            11    8  13 2
            12    9  14 1
            13   10  15 1
            14   10  16 2
            15   11  17 1
            16   12  18 2
            17   13  19 1
            18   14  20 1
            19   15  21 1
            20   17  22 1
            21   17  23 2
            22   17  24 2
            23   18  25 1
            24   20  26 2
            25   21  27 2
            26   21  28 1
            27   25  29 1
            28   26  30 1
            29   30  31 1
            30   31  32 1
            31   31  33 2
            32   31  34 2
            33   14  15 2
            34   19  25 2
            35   26  27 1
            36   19   1 1
///
ENTRY       C03898                      Compound
NAME        Quercetin 3,4',7-trissulfate
FORMULA     C15H10O16S3
MASS        541.9131
REMARK
REACTION    R06809
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.8.2.28
DBLINKS     PubChem: 6630
            ChEBI: 28167
            KNApSAcK: C00004963
            3DMET: B00651
            NIKKAJI: J2.744.539J
ATOM        34
            1   C8y C    29.5032  -17.3040
            2   C8y C    29.4840  -18.7600
            3   C8y C    30.7091  -16.5983
            4   O2x O    28.2716  -16.5919
            5   C8y C    28.2781  -19.4270
            6   O2a O    30.7220  -19.4270
            7   C8x C    30.7026  -15.2128
            8   C8x C    31.9214  -17.2912
            9   C8y C    27.0465  -17.3103
            10  C8y C    27.0465  -18.7215
            11  O5x O    28.2781  -20.8255
            12  S4a S    32.1139  -19.4207
            13  C8y C    31.9022  -14.5009
            14  C8x C    33.1017  -16.6496
            15  C8x C    25.8213  -16.6111
            16  C8y C    25.8213  -19.4335
            17  O1d O    32.1074  -20.8127
            18  O1d O    33.5057  -19.4207
            19  O1d O    32.1074  -18.0224
            20  C8y C    33.1145  -15.1937
            21  O1a O    31.9279  -13.1860
            22  C8y C    24.6154  -17.3103
            23  C8x C    24.6154  -18.7215
            24  O1a O    25.8213  -20.8318
            25  O2a O    34.3205  -14.5009
            26  O2a O    23.4094  -16.6111
            27  S4a S    35.7188  -14.5009
            28  S4a S    22.0111  -16.6111
            29  O1d O    35.7188  -15.8927
            30  O1d O    35.7444  -13.0513
            31  O1d O    37.1107  -14.5009
            32  O1d O    22.0111  -15.2193
            33  O1d O    20.6192  -16.6111
            34  O1d O    22.0111  -18.0096
BOND        36
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 2
            18   12  19 2
            19   13  20 1
            20   13  21 1
            21   15  22 2
            22   16  23 2
            23   16  24 1
            24   20  25 1
            25   22  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   27  31 2
            31   28  32 1
            32   28  33 2
            33   28  34 2
            34    9  10 2
            35   14  20 2
            36   22  23 1
///
ENTRY       C03899                      Compound
NAME        S-(2-Hydroxyacyl)glutathione
FORMULA     C12H18N3O8SR
REACTION    R04090
ENZYME      3.1.2.6
DBLINKS     PubChem: 6631
ATOM        25
            1   C1c C     0.4724   -0.4931
            2   N1b N    -0.2172   -0.8931
            3   C1b C     0.4862    0.4517
            4   C5a C     1.1621   -0.8931
            5   C5a C    -0.9103   -0.4931
            6   S2a S     1.2034    0.8621
            7   N1b N     1.8759   -0.4828
            8   O5a O     1.1621   -1.6897
            9   C1b C    -1.6000   -0.8931
            10  O5a O    -0.9103    0.3069
            11  C5a C     1.2138    1.6621
            12  C1b C     2.5897   -0.8966
            13  C1b C    -2.2897   -0.4931
            14  C1c C     0.5276    2.0690
            15  O5a O     1.9138    2.0483
            16  C6a C     3.3069   -0.4828
            17  C1c C    -2.9828   -0.8931
            18  O1a O     0.5379    2.8655
            19  R   R    -0.1655    1.6759
            20  O6a O     4.0207   -0.8966
            21  O6a O     3.3069    0.3414
            22  C6a C    -3.6759   -0.4931
            23  N1a N    -2.9828   -1.6897
            24  O6a O    -4.3655   -0.8966
            25  O6a O    -3.6724    0.3069
BOND        24
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   17  23 1 #Down
            23   22  24 1
            24   22  25 2
///
ENTRY       C03900                      Compound
NAME        S-(4-Bromophenyl)-L-cysteine
FORMULA     C9H10BrNO2S
MASS        274.9616
REACTION    R04338
ENZYME      2.6.1.75
DBLINKS     PubChem: 6632
            ChEBI: 17736
            NIKKAJI: J562.239E
ATOM        14
            1   C1c C    20.6981  -14.2384
            2   C6a C    21.9976  -13.7883
            3   C1b C    19.5634  -13.4713
            4   N1a N    20.6917  -15.9054
            5   O6a O    23.1195  -14.5807
            6   O6a O    21.9976  -12.4254
            7   S2a S    18.4795  -14.2701
            8   C8y C    17.2940  -14.9673
            9   C8x C    17.2940  -16.3618
            10  C8x C    16.0834  -14.2763
            11  C8x C    16.0834  -17.0655
            12  C8x C    14.8854  -14.9673
            13  C8y C    14.8854  -16.3618
            14  X   Br   13.6936  -17.0464
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 2
            13   13  14 1
            14   12  13 1
///
ENTRY       C03901                      Compound
NAME        Thiomorpholine 3-carboxylate
FORMULA     C5H9NO2S
MASS        147.0354
REACTION    R04339 R04340
ENZYME      1.5.1.25
DBLINKS     CAS: 20960-92-3
            PubChem: 6633
            ChEBI: 17195
            NIKKAJI: J779.596C
ATOM        9
            1   C1y C    28.8422  -16.9374
            2   C1x C    28.8422  -15.5448
            3   N1x N    27.6331  -17.6401
            4   C6a C    30.0385  -17.6210
            5   S2x S    27.6331  -14.8548
            6   C1x C    26.4430  -16.9374
            7   O6a O    30.0323  -19.1394
            8   O6a O    31.2222  -16.9312
            9   C1x C    26.4430  -15.5448
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 1
///
ENTRY       C03903                      Compound
NAME        Yeast alpha-factor pheromone
DBLINKS     PubChem: 6634
///
ENTRY       C03904                      Compound
NAME        alpha-N-Peptidyl-L-glutamate
FORMULA     C9H13N3O6R2(C2H2NOR)n
REACTION    R04341
ENZYME      3.5.1.43
DBLINKS     PubChem: 6635
ATOM        25
            1   C1c C     2.7828    0.1138
            2   N1b N     2.0690    0.5241
            3   C1b C     2.7828   -0.7138
            4   C6a C     3.4931    0.5241
            5   C5a C     1.3552    0.1138
            6   C1b C     3.4966   -1.1241
            7   O6a O     4.2069    0.1138
            8   O6a O     3.4931    1.3517
            9   C1c C     0.6448    0.5241
            10  O5a O     1.3552   -0.7138
            11  C6a C     3.4966   -1.9483
            12  N1b N    -0.0690    0.1138
            13  R   R     0.6448    1.3517
            14  O6a O     4.2103   -2.3621
            15  O6a O     2.7828   -2.3621
            16  C5a C    -1.1138    0.5241
            17  C1c C    -1.8276    0.1138
            18  O5a O    -1.1138    1.3517
            19  N1b N    -2.5379    0.5241
            20  R   R    -1.8276   -0.7138
            21  C5a C    -3.5379    0.1138
            22  C1c C    -4.2517    0.5241
            23  O5a O    -3.5379   -0.7138
            24  N1a N    -4.9655    0.1138
            25  R   R    -4.2517    1.3517
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 1
            19   17  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1 #Up
BRACKET     1    -3.1517   -0.0828   -3.1517    0.7483
            1    -0.7310    0.7483   -0.7310   -0.0828
            1  n
  ORIGINAL  1   16  17  18  19  20
  REPEAT    1
///
ENTRY       C03905                      Compound
NAME        alpha-N-Peptidyl-L-glutamine
FORMULA     C9H14N4O5R2(C2H2NOR)n
REACTION    R04341
ENZYME      3.5.1.43
DBLINKS     PubChem: 6636
ATOM        25
            1   C1c C     2.7828    0.1138
            2   N1b N     2.0690    0.5241
            3   C1b C     2.7828   -0.7138
            4   C6a C     3.4931    0.5241
            5   C5a C     1.3552    0.1138
            6   C1b C     3.4966   -1.1241
            7   O6a O     4.2069    0.1138
            8   O6a O     3.4931    1.3517
            9   C1c C     0.6448    0.5241
            10  O5a O     1.3552   -0.7138
            11  C5a C     3.4966   -1.9483
            12  N1b N    -0.0690    0.1138
            13  R   R     0.6448    1.3517
            14  N1a N     4.2103   -2.3621
            15  O5a O     2.7828   -2.3621
            16  C5a C    -1.1138    0.5241
            17  C1c C    -1.8276    0.1138
            18  O5a O    -1.1138    1.3517
            19  N1b N    -2.5379    0.5241
            20  R   R    -1.8276   -0.7138
            21  C5a C    -3.5379    0.1138
            22  C1c C    -4.2517    0.5241
            23  O5a O    -3.5379   -0.7138
            24  N1a N    -4.9655    0.1138
            25  R   R    -4.2517    1.3517
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 1
            19   17  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1 #Up
BRACKET     1    -3.1517   -0.0828   -3.1517    0.7483
            1    -0.7310    0.7483   -0.7310   -0.0828
            1  n
  ORIGINAL  1   16  17  18  19  20
  REPEAT    1
///
ENTRY       C03906                      Compound
NAME        beta-L-Arabinose 1-phosphate
FORMULA     C5H11O8P
MASS        230.0192
REACTION    R01754 R03077
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.1.46        2.7.7.64
DBLINKS     PubChem: 6637
            ChEBI: 15807
            3DMET: B01696
            NIKKAJI: J2.744.551I
ATOM        14
            1   P1b P     6.0363  -11.3117
            2   O2b O     5.2172  -11.3117
            3   O1c O     6.8513  -11.3117
            4   O1c O     6.0363  -10.4892
            5   O1c O     6.0363  -12.1267
            6   C1y C     4.4223  -11.7210
            7   C1y C     4.4223  -12.5401
            8   O2x O     3.7122  -11.3117
            9   C1y C     3.7122  -12.9527
            10  O1a O     5.1365  -12.9527
            11  C1x C     2.9980  -11.7210
            12  C1y C     2.9980  -12.5401
            13  O1a O     3.7122  -13.7719
            14  O1a O     2.2837  -12.9458
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   12  14 1 #Up
            14   11  12 1
///
ENTRY       C03910                      Compound
NAME        (24R,24'R)-Fucosterol epoxide;
            (24R,28R)-Fucosterol epoxide
FORMULA     C29H48O2
MASS        428.3654
REMARK
REACTION    R03723
ENZYME      4.1.2.33
DBLINKS     PubChem: 6640
            ChEBI: 15577 18575
            3DMET: B01697
            NIKKAJI: J2.744.566G
ATOM        31
            1   C1y C    17.2266  -17.1644
            2   C1y C    18.4110  -16.4874
            3   C1y C    16.0421  -16.4759
            4   C1x C    17.2266  -18.5354
            5   C1z C    18.4284  -15.1163
            6   C1x C    20.7798  -16.5107
            7   C1z C    14.8518  -17.1527
            8   C1x C    16.0536  -15.1047
            9   C2x C    16.0305  -19.2239
            10  C1y C    19.6245  -14.4512
            11  C1x C    17.2497  -14.4221
            12  C1a C    18.4167  -13.7394
            13  C1x C    20.7973  -15.1454
            14  C2y C    14.8460  -18.5295
            15  C1x C    13.6616  -16.4700
            16  C1a C    14.8401  -15.7757
            17  C1c C    19.6186  -13.0801
            18  C1x C    13.6616  -19.2180
            19  C1x C    12.4713  -17.1527
            20  C1b C    20.7973  -12.3857
            21  C1a C    18.4167  -12.3857
            22  C1y C    12.4713  -18.5295
            23  C1b C    21.9874  -13.0685
            24  O1a O    11.2811  -19.2180
            25  C1c C    24.3563  -13.0625
            26  C1a C    24.3563  -14.4338
            27  C1a C    25.5466  -12.3683
            28  C1a C    21.9874  -10.3262
            29  C1y C    23.1720  -11.0030
            30  C1z C    23.1737  -12.3735
            31  O2x O    24.3607  -11.6793
BOND        35
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     4   9 1
            7     5  10 1
            8     5  11 1
            9     5  12 1 #Up
            10    6  13 1
            11    7  14 1
            12    7  15 1
            13    7  16 1 #Up
            14   10  17 1
            15   14  18 1
            16   15  19 1
            17   17  20 1
            18   17  21 1 #Down
            19   18  22 1
            20   20  23 1
            21   22  24 1 #Up
            22   23  30 1
            23   30  25 1
            24   25  26 1
            25   25  27 1
            26   29  28 1
            27    8  11 1
            28    9  14 2
            29   10  13 1
            30   19  22 1
            31    1   2 1
            32    1   3 1
            33   29  30 1
            34   29  31 1 #Up
            35   30  31 1 #Up
///
ENTRY       C03912                      Compound
NAME        (S)-1-Pyrroline-5-carboxylate;
            L-1-Pyrroline-5-carboxylate;
            1-Pyrroline-5-carboxylate
FORMULA     C5H7NO2
MASS        113.0477
REACTION    R00707 R00708 R01248 R01251 R01253 R03314
PATHWAY     ko00250  Alanine, aspartate and glutamate metabolism
            ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.5.1.2         1.5.1.12        1.5.99.8
DBLINKS     PubChem: 6642
            ChEBI: 371
            KNApSAcK: C00007606
            3DMET: B01698
            NIKKAJI: J654.872E
ATOM        8
            1   C1y C    18.4024  -14.4794
            2   C6a C    19.4905  -15.1070
            3   C1x C    18.4024  -13.2300
            4   N2x N    17.3200  -15.1070
            5   O6a O    19.4905  -16.5020
            6   O6a O    20.6429  -14.4794
            7   C1x C    16.2434  -13.2300
            8   C2x C    16.2434  -14.4794
BOND        8
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     7   8 1
///
ENTRY       C03914                      Compound
NAME        (S)-beta-Methylindolepyruvate
FORMULA     C12H11NO3
MASS        217.0739
REACTION    R01972
ENZYME      2.1.1.47
DBLINKS     PubChem: 6643
            ChEBI: 16083
            NIKKAJI: J2.744.572A
ATOM        16
            1   C8x C    12.8800  -18.2700
            2   C8x C    12.8800  -19.6700
            3   C8x C    14.0924  -20.3700
            4   C8y C    15.3049  -19.6700
            5   C8y C    15.3049  -18.2700
            6   C8x C    14.0924  -17.5700
            7   N4x N    16.6364  -20.1026
            8   C8x C    17.4593  -18.9700
            9   C8y C    16.6364  -17.8374
            10  C1c C    17.0675  -16.5106
            11  C5a C    18.4469  -16.2174
            12  O5a O    19.4095  -17.2869
            13  C6a C    18.8763  -14.8973
            14  O6a O    20.2657  -14.6022
            15  O6a O    17.9569  -13.8754
            16  C1a C    16.1411  -15.4815
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 1
            15   13  14 1
            16   13  15 2
            17   10  16 1 #Down
///
ENTRY       C03916                      Compound
NAME        1-Oleoylglycerophosphocholine;
            1-Oleoyl-sn-glycero-3-phosphocholine
FORMULA     C26H53NO7P
MASS        522.356
REMARK
DBLINKS     PubChem: 6645
            3DMET: B04918
            NIKKAJI: J2.626.150C
ATOM        35
            1   C1b C    -3.9069   -0.2000
            2   C1c C    -3.9000    0.8931
            3   O2b O    -3.2172   -0.6103
            4   C1b C    -3.1586    1.3069
            5   O1a O    -4.5586    1.2966
            6   P1b P    -2.4379   -0.6103
            7   O7a O    -2.4345    0.8690
            8   O2b O    -1.6690   -0.6103
            9   O1c O    -2.4379    0.1724
            10  O1c O    -2.4345   -1.4448
            11  C7a C    -1.6965    1.2793
            12  C1b C    -1.2759   -1.2759
            13  C1b C    -0.9690    0.8517
            14  O6a O    -1.6862    2.1310
            15  C1b C    -0.5069   -1.2759
            16  C1b C    -0.2517    1.2552
            17  N1d N    -0.1172   -1.9483 #+
            18  C1b C     0.4586    0.8345
            19  C1a C     0.6517   -1.9483
            20  C1a C    -0.5069   -2.6172
            21  C1a C     0.3931   -2.7103
            22  C1b C     1.1793    1.2414
            23  C1b C     1.8897    0.8207
            24  C1b C     2.6069    1.2241
            25  C1b C     3.3172    0.8034
            26  C2b C     4.0379    1.2103
            27  C2b C     4.7448    0.7897
            28  C1b C     4.7379   -0.0345
            29  C1b C     4.0172   -0.4414
            30  C1b C     3.3103   -0.0207
            31  C1b C     2.5897   -0.4241
            32  C1b C     1.8793   -0.0069
            33  C1b C     1.1621   -0.4103
            34  C1b C     0.4517    0.0103
            35  C1a C    -0.2690   -0.3966
BOND        34
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
///
ENTRY       C03917                      Compound
NAME        Dihydrotestosterone;
            17beta-Hydroxyandrostan-3-one;
            Androstanolone;
            17beta-Hydroxy-5alpha-androstan-3-one
FORMULA     C19H30O2
MASS        290.2246
REMARK      Same as: D07456
REACTION    R02497 R04330 R04344 R08963
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko05200  Pathways in cancer
            ko05215  Prostate cancer
ENZYME      1.1.1.50        1.1.1.53        1.1.1.210       1.3.99.5
DBLINKS     CAS: 521-18-6
            PubChem: 6646
            ChEBI: 16330
            LipidBank: SST0297
            PDB-CCD: DHT
            3DMET: B01699
            NIKKAJI: J39.503J
ATOM        21
            1   C1y C    30.0164  -17.6466
            2   C1y C    28.8410  -16.9672
            3   C1y C    31.1979  -16.9550
            4   C1x C    30.0226  -19.0056
            5   C1z C    27.7515  -17.6528
            6   C1x C    28.8167  -15.5775
            7   C1z C    31.1979  -15.5897
            8   C1x C    33.5548  -16.9672
            9   C1x C    28.8472  -19.6730
            10  C1y C    27.7515  -18.9811
            11  C1x C    26.5025  -16.9855
            12  C1a C    27.5862  -16.1591
            13  C1x C    30.0104  -14.9164
            14  C1y C    32.3856  -14.9102
            15  C1a C    31.1551  -14.0287
            16  C1x C    33.5610  -15.6020
            17  C1x C    26.5025  -19.6792
            18  C1x C    25.3516  -17.6528
            19  O1a O    32.3856  -13.5819
            20  C5x C    25.3516  -18.9996
            21  O5x O    24.1946  -19.6607
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
///
ENTRY       C03918                      Compound
NAME        2,4-Dichloro-cis,cis-muconate
FORMULA     C6H4Cl2O4
MASS        209.9487
REACTION    R04345 R05393 R05407
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
ENZYME      1.13.11.-       5.5.1.11
DBLINKS     CAS: 72945-11-0
            PubChem: 6647
            ChEBI: 17365
            3DMET: B00652
            NIKKAJI: J1.613.603D J1.847.115I
ATOM        12
            1   C2c C    28.8505  -18.3172
            2   C2b C    28.8505  -16.9144
            3   C2b C    27.6343  -19.0187
            4   X   Cl   30.0604  -19.0187
            5   C2c C    30.0604  -16.2194
            6   C6a C    26.4244  -18.3172
            7   C6a C    31.2703  -16.9144
            8   X   Cl   30.0604  -14.8165
            9   O6a O    26.3609  -16.9144
            10  O6a O    25.2145  -19.0187
            11  O6a O    31.2703  -18.3172
            12  O6a O    32.4799  -16.2129
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
///
ENTRY       C03920                      Compound
NAME        2-(Methylthio)ethanesulfonate;
            Methylcoenzyme M;
            Methyl CoM
FORMULA     C3H8O3S2
MASS        155.9915
REACTION    R04347 R04541 R09098 R09124
PATHWAY     ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.86        2.1.1.90        2.1.1.-         2.8.4.1
DBLINKS     PubChem: 6649
            ChEBI: 17827
            KNApSAcK: C00000762
            3DMET: B00654
            NIKKAJI: J814.297A
ATOM        8
            1   C1b C    18.7857  -14.8106
            2   S4a S    20.1476  -14.8169
            3   C1b C    17.6614  -13.9625
            4   O1d O    20.1412  -16.2110
            5   O1d O    21.5288  -14.8741
            6   O1d O    20.1284  -13.3522
            7   S2a S    16.4344  -14.6306
            8   C1a C    15.2460  -13.9048
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     2   6 2
            6     3   7 1
            7     7   8 1
///
ENTRY       C03921                      Compound
NAME        2-Dehydro-3-deoxy-D-glucarate
FORMULA     C6H8O7
MASS        192.027
REACTION    R03277 R08056
PATHWAY     ko00053  Ascorbate and aldarate metabolism
ENZYME      4.1.2.20        4.2.1.40
DBLINKS     PubChem: 6650
            ChEBI: 17305
            3DMET: B01700
            NIKKAJI: J790.293J
ATOM        13
            1   O6a O     2.5833   -5.8000
            2   C6a C     3.3000   -5.3875
            3   C5a C     4.0166   -5.8000
            4   C1b C     4.7333   -5.3875
            5   C1c C     5.4500   -5.8000
            6   C1c C     6.1625   -5.3875
            7   C6a C     6.8791   -5.8000
            8   O6a O     7.5958   -5.3875
            9   O6a O     3.3000   -4.5583
            10  O1a O     6.1625   -4.5583
            11  O6a O     6.8791   -6.6292
            12  O5a O     4.0166   -6.6292
            13  O1a O     5.4511   -6.6250
BOND        12
            1     6   7 1
            2     3   4 1
            3     7   8 1
            4     2   9 2
            5     4   5 1
            6     6  10 1 #Down
            7     2   3 1
            8     7  11 2
            9     5   6 1
            10    3  12 2
            11    1   2 1
            12    5  13 1 #Up
///
ENTRY       C03922                      Compound
NAME        2-Deoxystreptamine antibiotic
FORMULA     C6H12N2O3R2
COMMENT     generic compound (including gentamicin, kanamycin, tobramycin,
            neomycin and apramycin)
REACTION    R04348
ENZYME      2.3.1.81
DBLINKS     PubChem: 6651
ATOM        13
            1   C1y C    -0.5517   -0.5103
            2   C1y C    -0.5517    0.3172
            3   C1y C     0.1655   -0.9241
            4   O2a O    -1.2724   -0.9241
            5   C1y C     0.1655    0.7345
            6   O1a O    -1.2690    0.7310
            7   C1x C     0.8828   -0.5103
            8   N1a N     0.1690   -1.7483
            9   R   R    -1.2724   -1.7483
            10  C1y C     0.8828    0.3172
            11  O2a O     0.1690    1.5621
            12  N1a N     1.6000    0.7276
            13  R   R     0.8828    1.9759
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11   10  12 1 #Down
            12   11  13 1
            13    7  10 1
///
ENTRY       C03924                      Compound
NAME        3'-Phosphooligoribonucleotide
FORMULA     C10H18O13P2R2(C5H8O6PR)n
DBLINKS     PubChem: 6652
ATOM        40
            1   C1y C     0.0759    0.1069
            2   C1y C    -0.1759    0.8793
            3   C1y C     0.9034    0.1069
            4   O2b O    -0.4207   -0.5897
            5   O2x O     0.4759    1.3517
            6   C1b C    -0.9897    1.1414
            7   C1y C     1.1379    0.8655
            8   O1a O     1.3897   -0.5517
            9   P1b P    -0.4241   -1.4379
            10  O2b O    -1.1690    2.3034
            11  R   R     1.9207    1.1138
            12  O2b O     0.4310   -1.4379
            13  O1c O    -0.4276   -2.2931
            14  O1c O    -1.2793   -1.4345
            15  P1b P    -1.9655    2.3000
            16  C1b C     0.6000   -2.6000
            17  O2b O    -1.9586    3.1000
            18  O1c O    -1.9690    1.4966
            19  O1c O    -2.7655    2.3034
            20  C1y C     1.4138   -2.8655
            21  C1y C    -1.4897    3.7517
            22  C1y C     1.6655   -3.6379
            23  O2x O     2.0690   -2.3931
            24  C1y C    -1.7414    4.5138
            25  C1y C    -0.6621    3.7517
            26  C1y C     2.4931   -3.6379
            27  O2b O     1.1621   -4.3276
            28  C1y C     2.7276   -2.8759
            29  O2x O    -1.0897    4.9862
            30  C1b C    -2.5035    4.7552
            31  C1y C    -0.4241    4.5034
            32  O1a O    -0.1793    3.0897
            33  O1a O     2.9828   -4.2966
            34  P1b P     0.3448   -4.3241
            35  R   R     3.5414   -2.6069
            36  O1a O    -3.1000    4.2138
            37  R   R     0.3552    4.7414
            38  O1c O     0.3379   -5.1414
            39  O1c O     0.3379   -3.5069
            40  O1c O    -0.4759   -4.3207
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 1
            39   34  40 2
            40    5   7 1
            41   26  28 1
            42   29  31 1
BRACKET     1    -1.5000    1.6000   -0.6483    1.6000
            1     0.9207   -2.1310    0.0517   -2.1310
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C03925                      Compound
NAME        3,5-Dibromo-4-hydroxybenzoate
FORMULA     C7H4Br2O3
MASS        293.8527
REACTION    R04349 R07782 R07783
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
ENZYME      3.5.1.-         3.5.5.6
DBLINKS     PubChem: 6653
            ChEBI: 1395
            3DMET: B00655
            NIKKAJI: J26.968I
ATOM        12
            1   C8y C    18.4100  -13.7127
            2   C8x C    17.1990  -14.4112
            3   C8x C    19.6275  -14.4112
            4   C6a C    18.4037  -12.3223
            5   C8y C    17.1990  -15.8208
            6   C8y C    19.6275  -15.8208
            7   O6a O    19.6082  -11.6238
            8   O6a O    17.1925  -11.6301
            9   C8y C    18.4100  -16.5322
            10  X   Br   15.9878  -16.5128
            11  X   Br   20.8385  -16.5128
            12  O1a O    18.4037  -17.9290
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12    6   9 1
///
ENTRY       C03926                      Compound
NAME        3-Dehydro-2-deoxy-D-gluconate
FORMULA     C6H10O6
MASS        178.0477
REACTION    R04049
ENZYME      1.1.1.125
DBLINKS     PubChem: 6654
            ChEBI: 16622
            NIKKAJI: J2.744.745G
ATOM        12
            1   C5a C    18.2012  -14.1191
            2   C1c C    18.2012  -15.4878
            3   C1b C    18.8573  -12.8514
            4   O5a O    16.8944  -14.1575
            5   C1c C    18.2012  -16.8627
            6   O1a O    19.7780  -15.4562
            7   C6a C    18.2012  -11.3756
            8   C1b C    18.2012  -18.2314
            9   O1a O    19.7780  -16.9011
            10  O6a O    17.0156  -10.6880
            11  O6a O    19.3870  -10.6880
            12  O1a O    17.2173  -18.8873
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
///
ENTRY       C03927                      Compound
NAME        3-Hydroxy-4H-pyrid-4-one;
            3-Hydroxypyridin-4(1H)-one;
            3-Hydroxy-4(1H)-pyridinone
FORMULA     C5H5NO2
MASS        111.032
REACTION    R04350
ENZYME      3.5.1.61
DBLINKS     CAS: 1121-23-9
            PubChem: 6655
            ChEBI: 28630
            NIKKAJI: J557.997J
ATOM        8
            1   C8y C    24.8231  -23.0644
            2   C8y C    26.0439  -23.7609
            3   C8x C    23.6215  -23.7609
            4   O5x O    24.8231  -21.6710
            5   C8x C    26.0439  -25.1672
            6   O1a O    27.2456  -23.0579
            7   C8x C    23.6215  -25.1672
            8   N4x N    24.8231  -25.8765
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     5   8 1
            8     7   8 1
///
ENTRY       C03928                      Compound
NAME        3-Phosphoglycerol-glutathione
FORMULA     C13H24N3O11PS
MASS        461.0869
DBLINKS     PubChem: 6656
            NIKKAJI: J2.744.769D
ATOM        29
            1   C1c C    23.4091  -14.6518
            2   N1b N    22.2208  -15.3923
            3   C5a C    24.6410  -15.3176
            4   C1b C    23.3593  -13.2582
            5   C5a C    20.9888  -14.7326
            6   N1b N    25.8293  -14.5771
            7   O5a O    24.6145  -16.7112
            8   S1a S    24.5475  -12.5179
            9   C1b C    19.7944  -15.4668
            10  O5a O    21.0090  -13.4029
            11  C1b C    27.0611  -15.2366
            12  C1b C    18.5624  -14.8073
            13  C6a C    28.2495  -14.4963
            14  C1c C    17.3742  -15.6178
            15  O6a O    29.4813  -15.1557
            16  O6a O    28.2759  -13.1663
            17  C7a C    16.1361  -14.8882
            18  N1a N    17.4176  -17.0175
            19  O7a O    14.9850  -15.6846
            20  O6a O    16.1610  -13.4821
            21  C1b C    13.7718  -14.9816
            22  C1c C    12.5649  -15.6846
            23  C1b C    11.3515  -14.9816
            24  O1a O    12.5649  -17.0845
            25  O2b O    10.1384  -15.6846
            26  P1b P     8.7323  -15.6784
            27  O1c O     7.3325  -15.6784
            28  O1c O     8.7262  -17.0782
            29  O1c O     8.7262  -14.2785
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 1 #Down
            18   17  19 1
            19   17  20 2
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
///
ENTRY       C03929                      Compound
NAME        3-tert-Butyl-5-methylcatechol
FORMULA     C11H16O2
MASS        180.115
DBLINKS     PubChem: 6657
            NIKKAJI: J217.127I
ATOM        13
            1   C8y C    18.4352  -14.7834
            2   C8y C    19.6524  -14.0759
            3   C8x C    17.2307  -14.0759
            4   C1d C    18.4289  -16.1727
            5   C8y C    19.6524  -12.6739
            6   O1a O    20.8506  -14.7642
            7   C8y C    17.2307  -12.6739
            8   C1a C    17.1607  -16.7909
            9   C1a C    19.8369  -16.7974
            10  C1a C    18.4034  -17.8740
            11  C8x C    18.4352  -11.9792
            12  O1a O    20.8506  -11.9792
            13  C1a C    16.0326  -11.9792
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13    7  11 2
///
ENTRY       C03930                      Compound
NAME        3alpha-Hydroxyglycyrrhetinate
FORMULA     C30H46O4
MASS        470.3396
REACTION    R04099
ENZYME      1.1.1.230
DBLINKS     PubChem: 6658
            ChEBI: 16317
            NIKKAJI: J462.770I
ATOM        34
            1   C1y C    20.5985  -17.9412
            2   C1z C    21.7935  -18.6073
            3   C1z C    19.4294  -18.6270
            4   C5x C    20.5918  -16.5763
            5   C1z C    22.9690  -17.9282
            6   C1x C    21.7999  -19.9853
            7   C1a C    23.0082  -19.3192
            8   C1y C    19.4360  -19.9919
            9   C1x C    18.2343  -17.9543
            10  C1a C    19.3605  -17.1511
            11  C2x C    21.7738  -15.8905
            12  O5x O    19.3576  -15.8580
            13  C2y C    22.9624  -16.5699
            14  C1x C    24.1576  -18.6009
            15  C1a C    23.5968  -17.1502
            16  C1x C    20.6113  -20.6775
            17  C1z C    18.2538  -20.6906
            18  C1x C    17.0522  -18.6401
            19  C1y C    24.1315  -15.8710
            20  C1x C    25.3004  -18.0719
            21  C1y C    17.0588  -20.0050
            22  C1a C    16.9020  -21.7319
            23  C1a C    18.2538  -22.3364
            24  C1z C    25.3201  -16.5437
            25  C1x C    24.1118  -14.4997
            26  O1a O    15.8310  -20.5767
            27  C1x C    26.5085  -15.8449
            28  C1a C    26.5477  -17.2490
            29  C1z C    25.3004  -13.7942
            30  C1x C    26.5085  -14.4669
            31  C6a C    26.5216  -13.0759
            32  C1a C    24.2881  -12.7821
            33  O6a O    27.7560  -13.7747
            34  O6a O    26.6130  -11.7568
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 2
            12    5  13 1
            13    5  14 1
            14    5  15 1 #Down
            15    6  16 1
            16    8  17 1
            17    9  18 1
            18   13  19 1
            19   14  20 1
            20   17  21 1
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 1
            25   21  26 1 #Down
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1
            29   27  30 1
            30   29  31 1 #Up
            31   29  32 1 #Down
            32   31  33 1
            33   31  34 2
            34    8  16 1
            35   11  13 2
            36   18  21 1
            37   20  24 1
            38   29  30 1
///
ENTRY       C03932                      Compound
NAME        5-Dehydro-2-deoxy-D-gluconate
FORMULA     C6H10O6
MASS        178.0477
REACTION    R04351
ENZYME      2.7.1.92
DBLINKS     PubChem: 6659
            ChEBI: 16669
            NIKKAJI: J2.369.909E
ATOM        12
            1   C1c C    18.3127  -14.0978
            2   C1c C    18.3127  -15.5126
            3   C1b C    18.9226  -12.6961
            4   O1a O    16.9203  -14.0408
            5   C5a C    18.3127  -16.9207
            6   O1a O    19.7144  -15.5190
            7   C6a C    18.3127  -11.2748
            8   C1b C    18.3127  -18.3356
            9   O5a O    19.7144  -16.9337
            10  O6a O    17.0926  -10.5740
            11  O6a O    19.5392  -10.5740
            12  O1a O    17.3068  -19.0105
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10    7  11 2
            11    8  12 1
///
ENTRY       C03933                      Compound
NAME        5-D-Glutamyl-D-glutamyl-peptide;
            gamma-D-Glutamyl-D-glutamyl-peptide
FORMULA     C10H16N3O6R
REACTION    R04012
PATHWAY     ko00471  D-Glutamine and D-glutamate metabolism
ENZYME      2.3.2.1
DBLINKS     PubChem: 6660
ATOM        20
            1   C1c C    24.7554  -21.3803
            2   N1b N    23.5445  -22.0823
            3   C1b C    25.9662  -22.0823
            4   C6a C    24.7554  -19.9822
            5   C1b C    27.1772  -21.3803
            6   C5a C    28.3941  -22.0823
            7   N1b N    29.6050  -21.3803
            8   O5a O    28.3941  -23.4806
            9   O6a O    25.9678  -19.2822
            10  O6a O    23.5430  -19.2822
            11  R   R    30.8175  -22.0803
            12  C5a C    22.3076  -21.3500
            13  C1b C    21.0951  -22.0500
            14  C1b C    19.8827  -21.3500
            15  C1c C    18.6703  -22.0500
            16  N1a N    17.4578  -21.3500
            17  O5a O    22.3076  -19.9500
            18  C6a C    18.6703  -23.4500
            19  O6a O    19.8827  -24.1500
            20  O6a O    17.4578  -24.1500
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     4   9 2
            9     4  10 1
            10    7  11 1
            11    2  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   12  17 2
            17   15  18 1 #Down
            18   18  19 2
            19   18  20 1
///
ENTRY       C03935                      Compound
NAME        6beta-Hydroxyestradiol-17beta
FORMULA     C18H24O3
MASS        288.1725
REMARK
REACTION    R03086
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.14.99.11
DBLINKS     PubChem: 6661
            ChEBI: 16784
            LIPIDMAPS: LMST02010031
            3DMET: B01701
            NIKKAJI: J824.125B
ATOM        21
            1   C1y C    19.5491  -15.1553
            2   C1y C    18.3562  -14.4718
            3   C1y C    20.7485  -14.4593
            4   C1x C    19.5554  -16.5410
            5   C8y C    17.1692  -15.1677
            6   C1x C    18.3437  -13.0860
            7   C1z C    20.7485  -13.0736
            8   C1x C    23.1406  -14.4655
            9   C1y C    18.3623  -17.2182
            10  C8y C    17.1692  -16.5347
            11  C8x C    15.9824  -14.4903
            12  C1x C    19.5430  -12.3901
            13  C1y C    21.9539  -12.3840
            14  C1a C    20.7190  -11.8541
            15  C1x C    23.1470  -13.0860
            16  O1a O    18.3499  -18.6366
            17  C8x C    15.9824  -17.2245
            18  C8x C    14.8142  -15.1677
            19  O1a O    21.9477  -11.0292
            20  C8y C    14.8142  -16.5347
            21  O1a O    13.6398  -17.2058
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   11  18 2
            18   13  19 1 #Up
            19   17  20 2
            20   20  21 1
            21    7  12 1
            22    9  10 1
            23   13  15 1
            24   18  20 1
///
ENTRY       C03939                      Compound
NAME        Acetyl-[acyl-carrier protein]
FORMULA     C2H3OSR
REACTION    R01624 R04355 R08936 R08944
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.1.3.10        2.3.1.38        2.3.1.41        2.3.1.85
            2.3.1.86        2.3.1.179       2.3.1.180       2.3.1.187
DBLINKS     PubChem: 6663
            ChEBI: 17093
ATOM        5
            1   C1a C    13.8600  -13.5100
            2   C5a C    15.0724  -12.8100
            3   S2a S    16.2849  -13.5100
            4   O5a O    15.0724  -11.4100
            5   R   R    17.6849  -13.5100
BOND        4
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
///
ENTRY       C03940                      Compound
NAME        Anthocyanidin-3-O-beta-D-glucoside;
            Anthocyanidin-3-O-D-glucoside
FORMULA     C21H19O10R2
COMMENT     generic compound in reaction hierarchy
REACTION    R03797
ENZYME      2.4.1.115
DBLINKS     PubChem: 6664
            ChEBI: 16307
ATOM        33
            1   C8y C    29.3563  -19.2063
            2   C8y C    29.3505  -20.6624
            3   C8y C    28.0991  -18.3175
            4   O2x O    30.5844  -18.5454 #+
            5   C8x C    30.5727  -21.3583
            6   O2a O    28.1575  -21.3524
            7   C8x C    26.9120  -19.0308
            8   C8x C    28.0698  -16.9432
            9   C8y C    31.8007  -19.2589
            10  C8y C    31.8007  -20.6566
            11  C1y C    26.9471  -22.0542
            12  C8y C    25.7015  -18.3818
            13  C8y C    26.8593  -16.2708
            14  C8x C    33.0112  -18.5631
            15  C8y C    33.0112  -21.3641
            16  O2x O    25.7366  -21.3524
            17  C1y C    26.9471  -23.4517
            18  C8y C    25.6722  -16.9900
            19  R   R    24.5144  -19.0952
            20  R   R    26.8418  -14.8847
            21  C8y C    34.2100  -19.2589
            22  C8x C    34.2100  -20.6566
            23  O1a O    33.0171  -22.7500
            24  C1y C    24.5261  -22.0542
            25  C1y C    25.7366  -24.1477
            26  O1a O    28.1575  -24.1477
            27  O1a O    24.4559  -16.3116
            28  O1a O    35.4147  -18.5631
            29  C1y C    24.5261  -23.4517
            30  C1b C    23.3097  -21.3524
            31  O1a O    25.7424  -25.5512
            32  O1a O    23.3097  -24.1535
            33  O1a O    22.0992  -22.0484
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 2
            21   15  22 2
            22   15  23 1
            23   16  24 1
            24   17  25 1
            25   17  26 1 #Down
            26   18  27 1
            27   21  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1 #Up
            31   29  32 1 #Down
            32   30  33 1
            33    9  10 2
            34   13  18 2
            35   21  22 1
            36   25  29 1
///
ENTRY       C03941                      Compound
NAME        Calmodulin N6-methyl-L-lysine
FORMULA     C8H15N3O2R2
REACTION    R04062
ENZYME      2.1.1.60
DBLINKS     PubChem: 6665
ATOM        15
            1   C1c C    25.3452  -22.0389
            2   C5a C    24.1347  -22.7406
            3   N1b N    25.3452  -20.6413
            4   C1b C    26.5555  -22.7406
            5   N1b N    22.9182  -22.0389
            6   O5a O    24.1347  -24.1383
            7   C5a C    24.1347  -19.9396
            8   C1b C    27.7660  -22.0389
            9   R   R    21.7077  -22.7406
            10  O5a O    22.9182  -20.6413
            11  R   R    24.1347  -18.5419
            12  C1b C    28.9765  -22.7406
            13  C1b C    30.1929  -22.0389
            14  N1b N    31.4033  -22.7406
            15  C1a C    32.6158  -22.0406
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
///
ENTRY       C03942                      Compound
NAME        D-Galactosylglycosaminoglycan
REACTION    R03981
ENZYME      2.4.1.74
DBLINKS     PubChem: 6666
///
ENTRY       C03943                      Compound
NAME        (2R,4S)-2,4-Diaminopentanoate;
            D-threo-2,4-Diaminopentanoate;
            2,4-Diaminopentanoate
FORMULA     C5H12N2O2
MASS        132.0899
REACTION    R02461 R04200 R04201
PATHWAY     ko00472  D-Arginine and D-ornithine metabolism
ENZYME      1.4.1.12        5.4.3.5
DBLINKS     PubChem: 6667
            ChEBI: 4280
            3DMET: B01702
            NIKKAJI: J2.362.123A
ATOM        9
            1   C1c C    18.5699  -16.8466
            2   C1b C    17.3723  -17.5402
            3   C6a C    19.7804  -17.5402
            4   N1a N    18.5699  -15.4524
            5   C1c C    16.1617  -16.8466
            6   O6a O    19.8097  -18.9939
            7   O6a O    20.9852  -16.8407
            8   C1a C    14.9570  -17.5402
            9   N1a N    16.1617  -15.4524
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 1 #Down
///
ENTRY       C03944                      Compound
NAME        Dihydromethylsterigmatocystin
FORMULA     C18H14O7
MASS        342.074
REMARK
DBLINKS     PubChem: 6668
            LIPIDMAPS: LMPK10000004
            3DMET: B01703
            NIKKAJI: J2.744.788K
ATOM        25
            1   C8y C    18.9507  -14.8190
            2   C8y C    17.8694  -15.5749
            3   C8y C    20.2606  -15.5444
            4   O2x O    18.9604  -13.5574
            5   C8y C    17.8817  -16.8340
            6   C1y C    15.5666  -15.5294
            7   C8y C    20.2089  -16.8217
            8   C8y C    21.3541  -14.7822
            9   C8y C    20.1538  -12.7735
            10  C8y C    19.0514  -17.4954
            11  O2x O    16.7363  -17.5199
            12  C1y C    15.5088  -16.8585
            13  C1x C    13.3339  -15.5479
            14  O2a O    21.4426  -17.4771
            15  C8y C    21.3419  -13.4349
            16  O5x O    22.5118  -15.4376
            17  C8x C    20.1661  -11.4261
            18  O1a O    19.0637  -18.8244
            19  O2x O    14.4336  -17.5384
            20  C1x C    13.2761  -16.8830
            21  C1a C    21.4548  -18.8061
            22  C8y C    22.4418  -12.7245
            23  C8x C    21.2930  -10.7034
            24  C8x C    22.4933  -11.3586
            25  O1a O    23.6053  -13.3736
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   17  23 2
            23   22  24 2
            24   22  25 1
            25    7  10 2
            26    9  15 2
            27   11  12 1
            28   19  20 1
            29   23  24 1
///
ENTRY       C03946                      Compound
NAME        Flavonol 3-O-beta-D-glucoside;
            Flavonol 3-O-D-glucoside
FORMULA     C21H20O8
MASS        400.1158
COMMENT     generic compound in reaction hierarchy
REACTION    R03267 R03880 R04356 R07339
ENZYME      2.3.1.116       2.4.1.91        2.4.1.159       2.4.1.239
DBLINKS     PubChem: 6669
            ChEBI: 16816
            NIKKAJI: J397.687D
ATOM        29
            1   C8y C    28.3240  -19.1467
            2   C8y C    28.3811  -20.6211
            3   C8y C    29.5344  -18.4450
            4   O2x O    27.0878  -18.4385
            5   C8y C    27.0943  -21.2843
            6   O2a O    29.5150  -21.2586
            7   C8x C    29.5279  -17.0542
            8   C8x C    30.7512  -19.1403
            9   C8y C    25.8581  -19.1596
            10  C8y C    25.8581  -20.5759
            11  O5x O    27.0685  -22.6298
            12  C1y C    30.7320  -21.9602
            13  C8x C    30.7320  -16.3397
            14  C8x C    31.8917  -18.4385
            15  C8x C    24.6284  -18.4579
            16  C8x C    24.6284  -21.2907
            17  O2x O    31.9488  -21.2586
            18  C1y C    30.7320  -23.3639
            19  C8x C    31.9488  -17.0350
            20  C8x C    23.4180  -19.1596
            21  C8x C    23.4180  -20.5759
            22  C1y C    33.1656  -21.9602
            23  C1y C    31.9488  -24.0656
            24  O1a O    29.5150  -24.0656
            25  C1y C    33.1656  -23.3639
            26  C1b C    34.3631  -21.2586
            27  O1a O    31.9488  -25.4627
            28  O1a O    34.3631  -24.0656
            29  O1a O    35.4384  -22.1663
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11   12   6 1 #Down
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1 #Down
            27   25  28 1 #Up
            28   26  29 1
            29    9  10 2
            30   14  19 1
            31   20  21 1
            32   23  25 1
///
ENTRY       C03947                      Compound
NAME        Glycerol 1,2-cyclic phosphate;
            1,3,2-Dioxaphospholane-4-methanol
FORMULA     C3H7O5P
MASS        154.0031
REACTION    R02648
ENZYME      3.1.4.42
DBLINKS     PubChem: 6670
            ChEBI: 16597
            NIKKAJI: J1.649.139J
ATOM        9
            1   C1y C    19.6772  -18.9995
            2   O2x O    19.4476  -20.3805
            3   P1b P    18.0322  -20.7838
            4   O2x O    17.4218  -19.3340
            5   C1x C    18.4342  -18.3670
            6   C1b C    20.9269  -18.3684
            7   O1a O    22.0871  -19.1276
            8   O1c O    16.4106  -21.0109
            9   O1c O    18.3398  -22.3479
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     3   8 2
            9     3   9 1
///
ENTRY       C03948                      Compound
NAME        N-Glycolyl-D-mannosaminolactone;
            Glycolyl-D-mannosaminolactone
FORMULA     C8H13NO7
MASS        235.0692
DBLINKS     PubChem: 6671
            ChEBI: 27828
            NIKKAJI: J2.744.789I
ATOM        16
            1   C1y C     4.3027  -11.8012
            2   C1y C     3.6010  -12.2061
            3   C7x C     4.3027  -10.9987
            4   N1b N     5.2418  -12.2096
            5   C1y C     2.8992  -11.8012
            6   O1a O     3.6044  -13.0163
            7   O7x O     3.6010  -10.5971
            8   O6a O     5.0044  -10.5971
            9   C5a C     5.8635  -12.8555
            10  C1y C     2.8992  -10.9987
            11  O1a O     2.2121  -12.2061
            12  C1b C     6.5576  -12.4504
            13  O5a O     5.8600  -13.6621
            14  C1b C     2.2121  -10.5971
            15  O1a O     7.2559  -12.8555
            16  O1a O     1.5904  -11.1174
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   12  15 1
            15   14  16 1
            16    7  10 1
///
ENTRY       C03949                      Compound
NAME        Immunoglobulin G glycopeptide
DBLINKS     PubChem: 6672
///
ENTRY       C03951                      Compound
NAME        Luteolin 7-O-beta-D-glucoside;
            Luteolin 7-O-glucoside;
            7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone
FORMULA     C21H20O11
MASS        448.1006
REMARK
REACTION    R03588 R06829
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.4.1.81        2.4.1.236
DBLINKS     CAS: 5373-11-5
            PubChem: 6673
            ChEBI: 27994
            KNApSAcK: C00004266
            3DMET: B01704
            NIKKAJI: J94.450E
ATOM        32
            1   C8y C    29.9508  -18.0447
            2   C8y C    29.9508  -16.6291
            3   C8y C    31.1807  -18.7485
            4   C8y C    28.7257  -18.7485
            5   O2x O    31.1691  -15.9196
            6   C8x C    28.7257  -15.9371
            7   C8x C    32.4165  -18.0506
            8   O5x O    31.1807  -20.1408
            9   C8x C    27.5238  -18.0447
            10  O1a O    28.7200  -20.1467
            11  C8y C    32.4048  -16.6244
            12  C8y C    27.5238  -16.6291
            13  C8y C    33.6138  -15.9255
            14  O2a O    26.3159  -15.9358
            15  C8x C    33.6079  -14.5388
            16  C8x C    34.8202  -16.6128
            17  C1y C    25.1024  -16.6291
            18  C8x C    34.8040  -13.8281
            19  C8y C    36.0349  -15.9196
            20  O2x O    23.8832  -15.9358
            21  C1y C    25.1024  -18.0214
            22  C8y C    36.0232  -14.4261
            23  C1y C    22.6752  -16.6291
            24  C1y C    23.8832  -18.7323
            25  O1a O    26.3159  -18.7323
            26  O1a O    37.2138  -13.8117
            27  C1y C    22.6752  -18.0214
            28  C1b C    21.4850  -15.9358
            29  O1a O    23.8889  -20.1246
            30  O1a O    21.4850  -18.7323
            31  O1a O    20.4219  -16.8371
            32  O1a O    37.2410  -16.6136
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   17  14 1 #Up
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   20  23 1
            23   21  24 1
            24   21  25 1 #Down
            25   22  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31    7  11 2
            32    9  12 1
            33   19  22 1
            34   24  27 1
            35   19  32 1
///
ENTRY       C03953                      Compound
NAME        N-Acetylglucosamine 4-sulfate;
            N-Acetyl-D-glucosamine 4-sulfate
FORMULA     C8H15NO9S
MASS        301.0468
DBLINKS     PubChem: 6674
            NIKKAJI: J2.205.870C
ATOM        19
            1   C1y C    32.7630  -24.2456
            2   C1y C    32.7630  -22.8902
            3   C1y C    33.9319  -24.9232
            4   O2a O    31.6065  -24.9232
            5   O2x O    33.9319  -22.2125
            6   C1b C    31.6065  -22.2125
            7   C1y C    35.1131  -24.2456
            8   O1a O    33.9319  -26.2723
            9   S4a S    30.0336  -24.9171
            10  C1y C    35.1131  -22.8902
            11  O1a O    30.2076  -22.2373
            12  N1b N    36.2883  -24.9232
            13  O1d O    30.0397  -23.5617
            14  O1d O    28.6844  -24.9171
            15  O1d O    30.0397  -26.2973
            16  O1a O    36.2883  -22.2125
            17  C5a C    38.1534  -24.1275
            18  C1a C    39.3285  -24.8051
            19  O5a O    38.1472  -22.8484
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 2
            14    9  15 2
            15   10  16 1 #Up
            16   12  17 1
            17   17  18 1
            18   17  19 2
            19    7  10 1
///
ENTRY       C03954                      Compound
NAME        N-Hydroxy-2-acetamidofluorene
FORMULA     C15H13NO2
MASS        239.0946
REACTION    R04046 R04047
ENZYME      1.7.1.12
DBLINKS     PubChem: 6675
            ChEBI: 17931
            3DMET: B00656
            NIKKAJI: J1.912G
ATOM        18
            1   C8y C    17.8799  -16.2505
            2   C8y C    15.5639  -16.2505
            3   C8y C    17.8799  -14.9097
            4   C8x C    19.0562  -16.9209
            5   C8y C    15.5639  -14.9097
            6   C8x C    14.3997  -16.9271
            7   C1x C    16.7218  -14.2331
            8   C8x C    19.0440  -14.2271
            9   C8x C    20.2265  -16.2565
            10  C8x C    14.3997  -14.2453
            11  C8x C    13.2540  -16.2505
            12  C8y C    20.2143  -14.9035
            13  C8x C    13.2540  -14.9097
            14  N1c N    21.3602  -14.2331
            15  C5a C    22.5121  -14.8913
            16  O1b O    21.3540  -12.6545
            17  C1a C    23.6579  -14.2209
            18  O5a O    22.5182  -16.2139
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    8  12 2
            12   10  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18    5   7 1
            19    9  12 1
            20   11  13 1
///
ENTRY       C03955                      Compound
NAME        N6-Acetyl-N6-hydroxy-L-lysine;
            N6-Acetyl-N6-hydroxylysine
FORMULA     C8H16N2O4
MASS        204.111
REACTION    R03168 R04357
PATHWAY     ko00310  Lysine degradation
ENZYME      2.3.1.102       6.3.2.27
DBLINKS     PubChem: 6676
            ChEBI: 17374
            3DMET: B00657
            NIKKAJI: J609.684K
ATOM        14
            1   C1c C    20.8310  -15.5111
            2   C1b C    19.7317  -14.7516
            3   C6a C    22.0908  -15.0664
            4   N1a N    20.9504  -16.9707
            5   C1b C    18.4656  -15.5543
            6   O6a O    23.1901  -15.8385
            7   O6a O    22.0908  -13.7386
            8   C1b C    17.2490  -14.6485
            9   C1b C    16.2299  -15.4185
            10  N1c N    15.0812  -14.7516
            11  C5a C    15.0174  -13.4051
            12  O1b O    13.6854  -15.7767
            13  C1a C    16.1846  -12.7444
            14  O5a O    13.8563  -12.7381
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
///
ENTRY       C03956                      Compound
NAME        Oligoglycosylglucosylceramide
FORMULA     C19H35NO3R(C6H10O5)n
REMARK      Same as: G10544
REACTION    R04118
ENZYME      3.2.1.123
DBLINKS     PubChem: 6677
ATOM        36
            1   C1y C    -2.4621   -0.0207
            2   O2x O    -2.9690    0.2759
            3   C1y C    -2.4793   -0.6034
            4   O2a O    -1.7276    0.2552
            5   C1y C    -3.4759    0.0034
            6   C1y C    -3.0000   -0.8862
            7   O1a O    -1.9828   -0.9069
            8   C1b C    -1.2138   -0.0345
            9   C1y C    -3.4828   -0.5759
            10  C1b C    -3.9724    0.3069
            11  O1a O    -3.0138   -1.4621
            12  C1c C    -0.7103    0.2655
            13  O1a O    -4.0034   -0.8586
            14  O1a O    -4.4759    0.0000
            15  C1c C    -0.1897   -0.0241
            16  N1b N    -0.7103    0.8517
            17  Z   *    -4.8207   -0.8586
            18  C2b C     0.3172    0.2690
            19  O1a O    -0.1897   -0.6172
            20  C5a C    -0.2034    1.1448
            21  C2b C     0.8345   -0.0138
            22  O5a O    -0.2207    1.7310
            23  R   R     0.3069    0.8621
            24  C1b C     1.3345    0.2862
            25  C1b C     1.8483    0.0000
            26  C1b C     2.3586    0.2931
            27  C1b C     2.8690    0.0034
            28  C1b C     3.3759    0.3103
            29  C1b C     3.8897    0.0172
            30  C1b C     4.4000    0.3172
            31  C1b C     4.9103    0.0241
            32  C1b C     5.4172    0.3310
            33  C1b C     5.9276    0.0414
            34  C1b C     6.4379    0.3310
            35  C1b C     6.9483    0.0483
            36  C1a C     7.4552    0.3517
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1 #Down
            16   13  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   18  21 2
            21   20  22 2
            22   20  23 1
            23   21  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36    6   9 1
BRACKET     1    -4.4517   -1.1483   -4.4517   -0.5586
            1    -2.2103    0.4172   -2.2103   -0.1690
            1  n
  ORIGINAL  1    1   2   3   5   6   7   9  10  11  13  14
  REPEAT    1
///
ENTRY       C03957                      Compound
NAME        Peptide 3-hydroxy-L-aspartate
FORMULA     C5H6N2O5R2
REACTION    R04073
ENZYME      1.14.11.16
DBLINKS     PubChem: 6678
ATOM        14
            1   C1c C    27.5624  -22.1431
            2   C5a C    26.3793  -22.7432
            3   C1c C    28.7395  -22.7432
            4   N1b N    27.5624  -20.7094
            5   N1b N    25.2486  -22.0498
            6   O5a O    26.3793  -24.0372
            7   C6a C    29.8409  -22.0265
            8   C5a C    26.4141  -20.0507
            9   R   R    23.2672  -22.8365
            10  O6a O    29.8585  -20.7094
            11  O6a O    31.0532  -22.6209
            12  O5a O    25.2660  -20.7151
            13  R   R    26.4141  -18.7163
            14  O1a O    28.7395  -24.1432
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 2
            12    8  13 1
            13    3  14 1
///
ENTRY       C03958            Peptide   Compound
NAME        Thyrotropin-releasing hormone;
            TRH;
            Protirelin;
            Thyroliberin
FORMULA     C16H22N6O4
MASS        362.1703
SEQUENCE    Glp His Pro-NH2
  ORGANISM  Human [HSA:7200]
REMARK      Same as: D00176
COMMENT     Hypothalamic hormones
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
DBLINKS     CAS: 24305-27-9
            PubChem: 6679
            ChEBI: 35940
            3DMET: B01705
            NIKKAJI: J3.473H
ATOM        26
            1   C1x C    19.3265  -18.8642
            2   C1y C    19.7627  -17.5319
            3   N1x N    18.6256  -16.7050
            4   C5x C    17.4887  -17.5319
            5   C1x C    17.9248  -18.8642
            6   C8y C    24.6097  -14.7657
            7   C8x C    26.0045  -14.7648
            8   N5x N    26.4347  -13.4379
            9   C8x C    25.3058  -12.6190
            10  N4x N    24.1778  -13.4394
            11  C1x C    27.6583  -15.5370
            12  C1x C    28.0946  -16.8691
            13  C1y C    26.9575  -17.6960
            14  N1y N    25.8205  -16.8691
            15  C1x C    26.2567  -15.5370
            16  C5a C    24.6073  -17.5686
            17  C1c C    23.3968  -16.8678
            18  N1b N    22.1863  -17.5686
            19  C5a C    20.9758  -16.8678
            20  O5a O    20.9758  -15.4661
            21  C1b C    23.3968  -15.4661
            22  C5a C    26.9575  -19.0977
            23  O5a O    25.7436  -19.7985
            24  N1a N    28.1714  -19.7986
            25  O5a O    24.6061  -18.9702
            26  O5x O    16.1550  -17.1007
BOND        28
            1    11  12 1
            2    12  13 1
            3    13  14 1
            4    14  15 1
            5    15  11 1
            6     4   5 1
            7    14  16 1
            8     6   7 2
            9    16  17 1
            10    7   8 1
            11   17  18 1
            12    8   9 2
            13   18  19 1
            14    9  10 1
            15   19  20 2
            16   10   6 1
            17   17  21 1 #Up
            18   21   6 1
            19    5   1 1
            20   13  22 1 #Up
            21   22  23 2
            22    1   2 1
            23   22  24 1
            24    2   3 1
            25   16  25 2
            26    2  19 1 #Down
            27    3   4 1
            28    4  26 2
///
ENTRY       C03959                      Compound
NAME        [DNA-directed RNA polymerase];
            [RNA polymerase]
REACTION    R04358
ENZYME      2.7.11.23
DBLINKS     PubChem: 6680
///
ENTRY       C03960                      Compound
NAME        alpha-xylo-1,6-beta-D-Glucose
DBLINKS     PubChem: 6681
///
ENTRY       C03961                      Compound
NAME        erythro-3-Hydroxy-Ls-aspartate;
            erythro-3-Hydroxy-Ls-aspartic acid;
            erythro-3-Hydroxy-L-aspartate;
            erythro-3-Hydroxy-L-aspartic acid
FORMULA     C4H7NO5
MASS        149.0324
REACTION    R00347 R00478
ENZYME      4.1.3.14        4.3.1.20
DBLINKS     PubChem: 6682
            ChEBI: 17576 33196
            NIKKAJI: J631.541K
ATOM        10
            1   O6a O    24.1564  -21.7317
            2   C6a C    25.3438  -21.0332
            3   C1c C    26.6010  -21.7317
            4   C1c C    27.7884  -21.0332
            5   C6a C    28.9758  -21.7317
            6   O6a O    30.2330  -21.0332
            7   O6a O    25.3438  -19.6363
            8   N1a N    26.6010  -23.1286
            9   O6a O    28.9758  -23.1286
            10  O1a O    27.7884  -19.6332
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     5   9 2
            9     4  10 1 #Up
///
ENTRY       C03962                      Compound
NAME        (-)-Menthyl O-beta-D-glucoside
FORMULA     C16H30O6
MASS        318.2042
REMARK
REACTION    R02179
ENZYME      2.4.1.127
DBLINKS     PubChem: 6683
            ChEBI: 15411
            NIKKAJI: J781.171C
ATOM        22
            1   C1y C    24.6846  -20.4952
            2   C1y C    23.4646  -21.2040
            3   O2a O    25.9366  -21.2617
            4   C1x C    24.6846  -19.0897
            5   C1x C    22.2637  -20.4952
            6   C1c C    23.4136  -22.3602
            7   C1y C    27.4952  -22.1239
            8   C1y C    23.4646  -18.3936
            9   C1x C    22.2637  -19.0897
            10  C1a C    22.2127  -23.0500
            11  C1a C    24.6143  -23.0565
            12  O2x O    28.7088  -21.4276
            13  C1y C    27.4952  -23.5164
            14  C1a C    23.4646  -17.0778
            15  C1y C    29.9096  -22.1239
            16  C1y C    28.7088  -24.2127
            17  O1a O    26.2878  -24.2127
            18  C1y C    29.9096  -23.5164
            19  C1b C    31.1042  -21.4276
            20  O1a O    28.7088  -25.5986
            21  O1a O    31.1042  -24.2127
            22  O1a O    32.1645  -22.3283
BOND        23
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Up
            17   15  18 1
            18   15  19 1 #Down
            19   16  20 1 #Down
            20   18  21 1 #Up
            21   19  22 1
            22    8   9 1
            23   16  18 1
///
ENTRY       C03963                      Compound
NAME        (25S)-5beta-Spirostan-3beta-ol;
            Sarsasapogenin
FORMULA     C27H44O3
MASS        416.329
REMARK
REACTION    R04359
ENZYME      2.4.1.193
DBLINKS     CAS: 126-19-2
            PubChem: 6684
            ChEBI: 15578
            LipidBank: SST0112
            KNApSAcK: C00003590
            3DMET: B01706
            NIKKAJI: J5.383J
ATOM        30
            1   C1z C    21.9146  -12.4338
            2   C1y C    19.5940  -12.4338
            3   O2x O    21.9146  -13.7866
            4   C1x C    23.0807  -13.1045
            5   O2x O    21.9204  -11.0870
            6   C1y C    19.5940  -13.7808
            7   C1a C    18.6377  -11.5419
            8   C1y C    20.7600  -14.4572
            9   C1x C    24.2410  -12.4398
            10  C1x C    23.0807  -10.4223
            11  C1z C    18.4220  -14.4398
            12  C1x C    20.7950  -15.8042
            13  C1y C    24.2469  -11.0870
            14  C1y C    18.4103  -15.8450
            15  C1x C    17.2617  -13.7518
            16  C1a C    18.4161  -13.0870
            17  C1a C    25.4130  -10.4223
            18  C1y C    17.2441  -16.4397
            19  C1x C    16.0897  -14.4165
            20  C1y C    16.0780  -15.7575
            21  C1x C    17.2441  -17.7867
            22  C1z C    14.9118  -16.4339
            23  C1x C    16.0663  -18.4514
            24  C1y C    14.9060  -17.7750
            25  C1x C    13.7515  -15.7575
            26  C1a C    14.9001  -15.0812
            27  C1x C    13.7515  -18.4454
            28  C1x C    12.5795  -16.4339
            29  C1y C    12.5795  -17.7750
            30  O1a O    11.4132  -18.4454
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1 #Up
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   24  27 1
            27   25  28 1
            28   27  29 1
            29   29  30 1 #Up
            30    6   8 1
            31   10  13 1
            32   12  14 1
            33   19  20 1
            34   23  24 1
            35   28  29 1
///
ENTRY       C03964                      Compound
NAME        (R)-3-(4-Hydroxyphenyl)lactate
FORMULA     C9H10O4
MASS        182.0579
REACTION    R03337 R03339
ENZYME      1.1.1.222
DBLINKS     PubChem: 6685
            ChEBI: 10980 16003
            3DMET: B00658
            NIKKAJI: J70.494F
ATOM        13
            1   C1c C    20.2772  -14.7419
            2   C6a C    21.4878  -15.4438
            3   C1b C    19.0604  -15.4438
            4   O1a O    20.2772  -13.3447
            5   O6a O    21.4812  -16.9874
            6   O6a O    22.6983  -14.7419
            7   C8y C    17.8498  -14.7419
            8   C8x C    17.8498  -13.3447
            9   C8x C    16.6458  -15.4373
            10  C8x C    16.6393  -12.6364
            11  C8x C    15.4288  -14.7484
            12  C8y C    15.4288  -13.3447
            13  O1a O    14.2119  -12.6493
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   11  12 2
///
ENTRY       C03965                      Compound
NAME        (S)-20-Hydroxypregn-4-en-3-one
FORMULA     C21H32O2
MASS        316.2402
DBLINKS     PubChem: 6686
            ChEBI: 28453
            NIKKAJI: J6.126C
ATOM        23
            1   C1y C    -0.3483   -0.1724
            2   C1y C     0.3138   -0.5517
            3   C1z C    -1.0069   -0.5586
            4   C1x C    -0.3552    0.5966
            5   C1y C     0.9793   -0.1655
            6   C1x C     0.3000   -1.2793
            7   C2y C    -1.0069   -1.3138
            8   C1x C    -1.6655   -0.1828
            9   C1a C    -1.0103    0.1931
            10  C1x C     0.3103    0.9828
            11  C1z C     0.9793    0.6034
            12  C1x C     2.3069   -0.1690
            13  C1x C    -0.3448   -1.6965
            14  C2x C    -1.6655   -1.7000
            15  C1x C    -2.3138   -0.5586
            16  C1y C     1.6483    0.9897
            17  C1a C     0.8966    1.4207
            18  C1x C     2.3103    0.6000
            19  C5x C    -2.3138   -1.3138
            20  C1c C     1.6483    1.7379
            21  O5x O    -2.9655   -1.6862
            22  C1a C     1.0000    2.1138
            23  O1a O     2.3034    2.1103
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1 #Up
            20   19  21 2
            21   20  22 1
            22   20  23 1
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 1
///
ENTRY       C03968                      Compound
NAME        1-Alkyl-sn-glycero-3-phosphate;
            1-Alkyl-sn-glycerol 3-phosphate;
            1-O-Alkyl-sn-glycerol 3-phosphate
FORMULA     C3H8O6PR
REMARK
REACTION    R03455 R04126 R04360 R04361 R04362
PATHWAY     ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.101       2.3.1.105       2.3.1.-         2.7.1.93
            3.1.4.39
DBLINKS     PubChem: 6688
            ChEBI: 17106
ATOM        11
            1   P1b P    28.9808  -23.0735
            2   O2b O    27.5906  -23.0864
            3   O1c O    30.3842  -23.0735
            4   O1c O    28.9808  -21.6767
            5   O1c O    28.9808  -24.4767
            6   C1b C    26.3740  -22.3847
            7   C1c C    26.3740  -20.9815
            8   C1b C    25.1638  -20.2864
            9   O1a O    27.5906  -20.2864
            10  O2a O    25.1638  -18.8830
            11  R   R    23.9537  -18.1815
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10   10  11 1
///
ENTRY       C03969                      Compound
NAME        1-Aminocyclopentanecarboxylate;
            1-Aminocyclopentanecarboxylic acid
FORMULA     C6H11NO2
MASS        129.079
DBLINKS     CAS: 52-52-8
            PubChem: 6689
            PDB-CCD: AC5
            NIKKAJI: J4.131I
ATOM        9
            1   C1z C    17.7818  -14.7927
            2   C6a C    18.9979  -14.0977
            3   C1x C    18.9272  -15.6035
            4   C1x C    16.6622  -15.6035
            5   N1a N    16.6556  -13.9561
            6   O6a O    20.2012  -14.8119
            7   O6a O    18.9979  -12.7013
            8   C1x C    18.4896  -16.9418
            9   C1x C    17.0867  -16.9418
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     8   9 1
///
ENTRY       C03972                      Compound
NAME        2,3,4,5-Tetrahydrodipicolinate;
            delta1-Piperidine-2,6-dicarboxylate;
            L-2,3,4,5-Tetrahydrodipicolinate;
            (S)-2,3,4,5-Tetrahydropyridine-2,6-dicarboxylate
FORMULA     C7H9NO4
MASS        171.0532
REACTION    R04198 R04199 R04336 R04364 R04365 R07613
PATHWAY     ko00300  Lysine biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.26        2.3.1.89        2.3.1.117       2.6.1.83
DBLINKS     PubChem: 6692
            ChEBI: 864
            KNApSAcK: C00007502
            3DMET: B01707
            NIKKAJI: J603.133A
ATOM        12
            1   C1y C    13.4802   -9.6706
            2   N2x N    12.7549  -10.0908
            3   C1x C    13.4802   -8.8328
            4   C6a C    14.1952  -10.0805
            5   C2y C    12.0441   -9.6706
            6   C1x C    12.7549   -8.4194
            7   O6a O    14.1952  -10.9072
            8   O6a O    14.9059   -9.6637
            9   C1x C    12.0441   -8.8328
            10  C6a C    11.3257  -10.0805
            11  O6a O    10.6150   -9.6560
            12  O6a O    11.3257  -10.9038
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10   10  11 1
            11   10  12 2
            12    6   9 1
///
ENTRY       C03974                      Compound
NAME        2-Acyl-sn-glycerol 3-phosphate
FORMULA     C4H8O7PR
REMARK
REACTION    R02242 R02758 R06872
PATHWAY     ko00564  Glycerophospholipid metabolism
ENZYME      2.3.1.52        2.7.1.94
DBLINKS     PubChem: 6693
            LIPIDMAPS: LMGP1005AA00
ATOM        13
            1   P1b P    28.3393  -23.1615
            2   O2b O    26.9832  -23.1679
            3   O1c O    29.7019  -23.1615
            4   O1c O    28.3332  -21.7992
            5   O1c O    28.3332  -24.5304
            6   C1b C    25.7966  -22.4899
            7   C1c C    25.7966  -21.1211
            8   O7a O    27.4102  -20.3300
            9   C1b C    24.6161  -20.4367
            10  C7a C    27.4102  -18.9675
            11  O1a O    24.6161  -19.0742
            12  O6a O    26.2297  -18.2894
            13  R   R    28.5968  -18.2894
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1 #Up
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   10  13 1
///
ENTRY       C03975                      Compound
NAME        2-Amino-4,7-dihydroxypteridine;
            Isoxanthopterin
FORMULA     C6H5N5O2
MASS        179.0443
REACTION    R02816
ENZYME      1.17.3.1
DBLINKS     CAS: 529-69-1
            PubChem: 6694
            ChEBI: 16713
            3DMET: B00659
            NIKKAJI: J102.690I
ATOM        13
            1   C8y C    -0.0655    0.4103
            2   C8y C    -0.0517   -0.4103
            3   N5x N     0.6414    0.8379
            4   N4x N    -0.7793    0.8103
            5   C8y C     0.6724   -0.8138
            6   N5x N    -0.7552   -0.8345
            7   C8y C     1.3759    0.4310
            8   C8y C    -1.4931    0.3897
            9   N4x N     1.3862   -0.4000
            10  O5x O     0.6828   -1.6448
            11  C8x C    -1.4793   -0.4310
            12  N1a N     2.0828    0.8517
            13  O5x O    -2.2207    0.8000
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    8  13 2
            13    7   9 1
            14    8  11 1
///
ENTRY       C03979                      Compound
NAME        2-Dehydro-3-deoxy-L-rhamnonate
FORMULA     C6H10O5
MASS        162.0528
REACTION    R02261 R03774
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      4.1.2.-         4.2.1.90
DBLINKS     PubChem: 6696
            ChEBI: 18078
            3DMET: B04919
            NIKKAJI: J2.745.065B
ATOM        11
            1   C1c C    18.4224  -15.7968
            2   C1c C    18.4224  -17.1798
            3   C1b C    18.9490  -14.4010
            4   O1a O    17.0394  -15.7968
            5   C1a C    18.4224  -18.5566
            6   O1a O    17.1094  -17.1798
            7   C5a C    18.4224  -13.0370
            8   C6a C    18.3908  -11.6983
            9   O5a O    19.7992  -13.0370
            10  O6a O    19.6217  -10.9750
            11  O6a O    17.2234  -10.9686
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 2
///
ENTRY       C03980                      Compound
NAME        2-Deoxystreptamine 4-phosphate
FORMULA     C6H15N2O6P
MASS        242.0668
DBLINKS     PubChem: 6697
            NIKKAJI: J2.745.066K
ATOM        15
            1   C1y C    18.6079  -15.4620
            2   C1y C    18.6079  -14.0650
            3   C1y C    19.8182  -16.1702
            4   O2b O    17.4040  -16.1765
            5   C1y C    19.8182  -13.3697
            6   O1a O    17.4106  -13.3697
            7   C1x C    21.0415  -15.4620
            8   N1a N    19.8182  -17.5673
            9   P1b P    16.0006  -16.1765
            10  C1y C    21.0415  -14.0650
            11  O1a O    19.8182  -11.9663
            12  O1c O    14.6036  -16.1765
            13  O1c O    16.0006  -14.7731
            14  O1c O    16.0641  -17.5736
            15  N1a N    22.2582  -13.3697
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Down
            15    7  10 1
///
ENTRY       C03981                      Compound
NAME        2-Hydroxyethylenedicarboxylate;
            enol-Oxaloacetate;
            enol-Oxaloacetic acid;
            2-Hydroxybut-2-enedioic acid
FORMULA     C4H4O5
MASS        132.0059
REMARK
REACTION    R00219 R00363 R04177
PATHWAY     ko00620  Pyruvate metabolism
ENZYME      4.1.1.78        4.1.1.-         5.3.2.2
DBLINKS     PubChem: 6698
            ChEBI: 28394
            LIPIDMAPS: LMFA01170061
            3DMET: B00660
            NIKKAJI: J1.250.029G
ATOM        9
            1   C2c C    19.0206  -15.1345
            2   C2b C    17.8043  -14.4330
            3   C6a C    20.2303  -14.4330
            4   O1a O    19.0206  -16.5373
            5   C6a C    16.5946  -15.1345
            6   O6a O    21.4401  -15.1345
            7   O6a O    20.2303  -13.0366
            8   O6a O    15.3847  -14.4330
            9   O6a O    16.5946  -16.5373
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C03982                      Compound
NAME        2-Methylpropanal O-methyloxime
FORMULA     C5H11NO
MASS        101.0841
REACTION    R04169
ENZYME      2.1.1.91
DBLINKS     PubChem: 6699
            ChEBI: 16616
            3DMET: B00661
            NIKKAJI: J1.154.680C
ATOM        7
            1   C2b C    18.7244  -15.5175
            2   C1c C    17.5937  -16.1669
            3   N2b N    18.7244  -14.2065
            4   C1a C    16.4631  -15.5175
            5   C1a C    17.5937  -17.4779
            6   O2a O    20.4024  -13.3944
            7   C1a C    20.3481  -12.0895
BOND        6
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     6   7 1
///
ENTRY       C03983                      Compound
NAME        3'-Hydroxyloligoribonucleotide
FORMULA     C10H17O10PR2(C5H8O6PR)n
DBLINKS     PubChem: 6700
ATOM        36
            1   C1y C     0.0931   -0.3276
            2   C1y C    -0.1655    0.4517
            3   C1y C     0.9241   -0.3276
            4   O2b O    -0.4103   -1.0276
            5   O2x O     0.4931    0.9276
            6   C1b C    -0.9828    0.7172
            7   C1y C     1.1621    0.4379
            8   O1a O     1.4138   -0.9931
            9   P1b P    -0.4138   -1.8862
            10  O2b O    -1.1621    1.8862
            11  R   R     1.9483    0.6862
            12  O2b O     0.4483   -1.8862
            13  O1c O    -0.4172   -2.7483
            14  O1c O    -1.2759   -1.8828
            15  P1b P    -1.9690    1.8828
            16  C1b C     0.6207   -3.0552
            17  O2b O    -1.9621    2.6862
            18  O1c O    -1.9724    1.0724
            19  O1c O    -2.7724    1.8862
            20  C1y C     1.4379   -3.3241
            21  C1y C    -1.4862    3.3448
            22  C1y C     1.6931   -4.1034
            23  O2x O     2.1000   -2.8483
            24  C1y C    -1.7414    4.1138
            25  C1y C    -0.6552    3.3448
            26  C1y C     2.5276   -4.1034
            27  O1a O     1.1862   -4.7966
            28  C1y C     2.7621   -3.3345
            29  O2x O    -1.0862    4.5897
            30  C1b C    -2.5103    4.3586
            31  C1y C    -0.4138    4.1034
            32  O1a O    -0.1655    2.6793
            33  O1a O     3.0172   -4.7690
            34  R   R     3.5828   -3.0621
            35  O1a O    -3.1103    3.8103
            36  R   R     0.3724    4.3448
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
BRACKET     1    -1.5000    1.1793   -0.6414    1.1793
            1     0.9517   -2.6000    0.0690   -2.6000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  11  12  13  14
  REPEAT    1
///
ENTRY       C03985                      Compound
NAME        3,7-Dimethylocta-1,6-dien-3-ol;
            Linalool
FORMULA     C10H18O
MASS        154.1358
REMARK
REACTION    R04366
ENZYME      1.14.99.28
DBLINKS     CAS: 78-70-6
            PubChem: 6701
            ChEBI: 17580
            LIPIDMAPS: LMPR0102010004
            KNApSAcK: C00003047
            3DMET: B04920
            NIKKAJI: J2.830D
ATOM        11
            1   C1d C    20.2420  -15.1200
            2   C1b C    19.0332  -15.8210
            3   C2b C    21.4576  -15.8210
            4   C1a C    19.0266  -14.4126
            5   O1a O    21.4447  -14.4061
            6   C1b C    17.8176  -15.1200
            7   C2a C    22.6665  -15.1200
            8   C2b C    16.6085  -15.8210
            9   C2c C    15.3996  -15.1200
            10  C1a C    14.1842  -15.8210
            11  C1a C    15.3996  -13.7244
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 2
            7     6   8 1
            8     8   9 2
            9     9  10 1
            10    9  11 1
///
ENTRY       C03986                      Compound
NAME        3-Hydroxy-4-methylanthranilate
FORMULA     C8H9NO3
MASS        167.0582
REACTION    R02667
ENZYME      2.1.1.97
DBLINKS     PubChem: 6702
            ChEBI: 16116
            3DMET: B00662
            NIKKAJI: J1.165.160G
ATOM        12
            1   C8y C    17.7964  -13.7398
            2   C8y C    19.0137  -14.4318
            3   C8x C    16.5852  -14.4318
            4   C6a C    17.7899  -12.3430
            5   C8y C    19.0137  -15.8416
            6   N1a N    20.2249  -13.7335
            7   C8x C    16.5852  -15.8416
            8   O6a O    18.9946  -11.6510
            9   O6a O    16.5789  -11.6573
            10  C8y C    17.7964  -16.5593
            11  O1a O    20.2249  -16.5399
            12  C1a C    17.7899  -17.9496
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11   10  12 1
            12    7  10 2
///
ENTRY       C03987                      Compound
NAME        3-Iodo-4-hydroxyphenylpyruvate
FORMULA     C9H7IO4
MASS        305.9389
DBLINKS     PubChem: 6703
            ChEBI: 28039 52989
            NIKKAJI: J367.694C
ATOM        14
            1   C8y C    16.6213  -16.2016
            2   C8y C    15.4153  -15.4897
            3   C8x C    17.8466  -15.4897
            4   X   I    16.6213  -17.5938
            5   C8x C    15.4153  -14.0782
            6   O1a O    14.2029  -16.1825
            7   C8y C    17.8466  -14.0782
            8   C8x C    16.6213  -13.3791
            9   C1b C    19.0527  -13.3791
            10  C5a C    20.2651  -14.0719
            11  C6a C    21.4711  -13.3726
            12  O5a O    20.2651  -15.4640
            13  O6a O    22.6772  -14.0656
            14  O6a O    21.4583  -11.9741
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     5   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 2
            14    7   8 1
///
ENTRY       C03989                      Compound
NAME        Isolychnose;
            3F-alpha-D-Galactosylraffinose
FORMULA     C24H42O21
MASS        666.2219
REACTION    R08616
ENZYME      2.4.1.166
DBLINKS     CAS: 546-35-0
            PubChem: 6704
            NIKKAJI: J2.745.325B
ATOM        45
            1   C1z C     1.7483    1.8552
            2   C1y C     1.9828    1.1379
            3   O2a O     0.8103    1.0655
            4   O2x O     2.3517    2.2897
            5   C1b C     1.2138    2.3862
            6   O2a O     1.9931   -0.0552
            7   C1y C     2.7483    1.1379
            8   C1y C    -0.2103    0.3276
            9   C1y C     2.9655    1.8414
            10  O1a O     0.4897    2.1931
            11  C1y C     2.6552   -0.5586
            12  O1a O     3.1897    0.5345
            13  O2x O    -0.8655    0.7034
            14  C1y C    -0.2103   -0.4207
            15  C1b C     3.6862    2.0690
            16  O2x O     3.3103   -0.1862
            17  C1y C     2.6552   -1.3069
            18  C1y C    -1.5138    0.3276
            19  C1y C    -0.8655   -0.8000
            20  O1a O     0.4414   -0.8000
            21  O1a O     4.2448    1.5655
            22  C1y C     3.9621   -0.5586
            23  C1y C     3.3103   -1.6862
            24  O1a O     2.0276   -1.6724
            25  C1b C    -2.1621    0.7034
            26  C1y C    -1.5138   -0.4207
            27  O1a O    -0.8655   -1.5483
            28  C1y C     3.9621   -1.3069
            29  C1b C     4.6034   -0.1862
            30  O1a O     3.3103   -2.4345
            31  O2a O    -3.0379    0.9034
            32  O1a O    -2.1690   -1.1414
            33  O1a O     4.6034   -1.6862
            34  O1a O     5.1793   -0.6690
            35  C1y C    -3.9724    0.2276
            36  O2x O    -4.6276    0.6034
            37  C1y C    -3.9724   -0.5207
            38  C1y C    -5.2759    0.2276
            39  C1y C    -4.6276   -0.9000
            40  O1a O    -3.3207   -0.9000
            41  C1y C    -5.2759   -0.5207
            42  C1b C    -5.9172    0.6034
            43  O1a O    -4.6276   -1.6483
            44  O1a O    -5.9172   -0.9000
            45  O1a O    -6.4965    0.1172
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1 #Down
            6     2   7 1
            7     8   3 1 #Down
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1 #Up
            25   18  26 1
            26   19  27 1 #Up
            27   22  28 1
            28   22  29 1 #Down
            29   23  30 1 #Down
            30   25  31 1
            31   26  32 1 #Down
            32   28  33 1 #Down
            33   29  34 1
            34   35  31 1 #Down
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Down
            40   38  41 1
            41   38  42 1 #Up
            42   39  43 1 #Up
            43   41  44 1 #Up
            44   42  45 1
            45    7   9 1
            46   19  26 1
            47   23  28 1
            48   39  41 1
///
ENTRY       C03990                      Compound
NAME        3alpha-Hydroxy-5beta-cholanate;
            3alpha-Hydroxy-5beta-cholanic acid;
            Lithocholic acid;
            Lithocholate
FORMULA     C24H40O3
MASS        376.2977
REMARK
COMMENT     This bile acid is generated from intestinal bacteria of many
            species.
REACTION    R03978 R04139 R07203 R07206
PATHWAY     ko00121  Secondary bile acid biosynthesis
ENZYME      1.1.1.52        1.14.13.94      1.14.13.97      1.17.99.5
DBLINKS     CAS: 434-13-9
            PubChem: 6705
            ChEBI: 16325
            LipidBank: BBA0003
            PDB-CCD: 4OA
            3DMET: B01708
            NIKKAJI: J1.532F
ATOM        27
            1   C1y C     0.3966   -0.3310
            2   C1y C    -0.3207   -0.7379
            3   C1z C     0.4103    0.4966
            4   C1x C     1.1759   -0.5828
            5   C1y C    -1.0310   -0.3207
            6   C1x C    -0.3207   -1.5724
            7   C1y C     1.1862    0.7517
            8   C1x C    -0.3069    0.9310
            9   C1a C     0.5966    1.3138
            10  C1x C     1.6552    0.0966
            11  C1z C    -1.7552   -0.7379
            12  C1x C    -1.0241    0.5103
            13  C1x C    -1.0310   -1.9862
            14  C1c C     1.4621    1.5448
            15  C1y C    -1.7552   -1.5724
            16  C1x C    -2.4759   -0.3207
            17  C1a C    -1.7552    0.0862
            18  C1b C     2.2759    1.6965
            19  C1a C     0.9103    2.1793
            20  C1x C    -2.4759   -1.9862
            21  C1x C    -3.1828   -0.7379
            22  C1b C     2.8000    1.0690
            23  C1y C    -3.1828   -1.5724
            24  C6a C     3.6138    1.2138
            25  O1a O    -3.9069   -2.0000
            26  O6a O     4.1414    0.5793
            27  O6a O     3.8966    1.9828
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Down
            25   24  26 1
            26   24  27 2
            27    7  10 1
            28    8  12 1
            29   13  15 1
            30   21  23 1
///
ENTRY       C03993                      Compound
NAME        4-(beta-D-Glucosyloxy)benzoate;
            4-Hydroxybenzoate-O-glucoside
FORMULA     C13H16O8
MASS        300.0845
REACTION    R01304 R09039
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
ENZYME      2.4.1.194       3.2.1.-
DBLINKS     PubChem: 6706
            ChEBI: 11935 16741
            NIKKAJI: J589.936B
ATOM        21
            1   C1y C    17.1692  -13.3707
            2   C1y C    17.1692  -14.7805
            3   O2x O    15.9463  -12.6755
            4   O2a O    18.3859  -12.6755
            5   C1y C    15.9463  -15.4756
            6   O1a O    18.3859  -15.4756
            7   C1y C    14.7361  -13.3707
            8   C8y C    19.5959  -13.3772
            9   C1y C    14.7361  -14.7805
            10  O1a O    15.9463  -16.8725
            11  C1b C    13.5324  -12.6755
            12  C8x C    19.5959  -14.7805
            13  C8x C    20.7998  -12.6821
            14  O1a O    13.5324  -15.4756
            15  O1a O    12.4639  -13.5768
            16  C8x C    20.7998  -15.4885
            17  C8x C    22.0164  -13.3772
            18  C8y C    22.0164  -14.7805
            19  C6a C    23.2266  -15.4756
            20  O6a O    23.2266  -16.8789
            21  O6a O    24.4366  -14.7741
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   11  15 1
            15   12  16 2
            16   13  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    7   9 1
            22   17  18 2
///
ENTRY       C03994                      Compound
NAME        4-Hydroxymethylphenylhydrazine
FORMULA     C7H10N2O
MASS        138.0793
REACTION    R03609
ENZYME      2.3.2.9
DBLINKS     PubChem: 6707
            ChEBI: 16131
            NIKKAJI: J1.558.554D
ATOM        10
            1   C8y C    18.4100  -16.1846
            2   C8x C    17.2004  -15.4677
            3   C8x C    19.6325  -15.4677
            4   C1b C    18.4037  -17.5733
            5   C8x C    17.2004  -14.0595
            6   C8x C    19.6325  -14.0595
            7   O1a O    17.2004  -18.2647
            8   C8y C    18.4100  -13.3682
            9   N1b N    18.4037  -11.9730
            10  N1a N    19.6068  -11.2753
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     8   9 1
            9     9  10 1
            10    6   8 1
///
ENTRY       C03995                      Compound
NAME        4-Nitrophenyl-3-ketovalidamine;
            p-Nitrophenyl-3-ketovalidamine;
            N-(4-Nitrophenyl)-3-ketovalidamine
FORMULA     C13H16N2O6
MASS        296.1008
REACTION    R04367
ENZYME      4.3.3.1
DBLINKS     PubChem: 6708
            ChEBI: 15984
            NIKKAJI: J2.412.649H
ATOM        21
            1   C1y C     2.2751  -10.8833
            2   C1y C     2.2751  -11.7125
            3   C1x C     2.9954  -12.1291
            4   C1y C     3.7116  -11.7125
            5   C1y C     3.7116  -10.8833
            6   C5x C     2.9954  -10.4708
            7   N1b N     4.4305  -12.1286
            8   C8y C     5.1459  -12.5375
            9   C8x C     5.1474  -13.3620
            10  C8x C     5.8628  -13.7750
            11  C8y C     6.5766  -13.3594
            12  C8x C     6.5751  -12.5349
            13  C8x C     5.8597  -12.1260
            14  N2b N     7.2960  -13.7747 #+
            15  O3a O     8.0084  -13.3500 #-
            16  O3a O     7.2917  -14.6000
            17  O1a O     4.4305  -10.4713
            18  O5x O     2.9965   -9.6416
            19  O1a O     1.5608  -10.4704
            20  C1b C     1.5604  -12.1247
            21  O1a O     0.8461  -11.7120
BOND        22
            1     8   9 1
            2     9  10 2
            3    10  11 1
            4    11  12 2
            5    12  13 1
            6    13   8 2
            7    11  14 1
            8     4   7 1 #Up
            9    14  15 1
            10    1   2 1
            11   14  16 2
            12    7   8 1
            13    5  17 1 #Up
            14    2   3 1
            15    6  18 2
            16    3   4 1
            17    1  19 1 #Up
            18    4   5 1
            19    5   6 1
            20    2  20 1 #Down
            21    6   1 1
            22   20  21 1
///
ENTRY       C03996                      Compound
NAME        5'-O-beta-D-Glucosylpyridoxine
FORMULA     C14H21NO8
MASS        331.1267
REACTION    R01912
ENZYME      2.4.1.160
DBLINKS     PubChem: 6709
            ChEBI: 17382
            NIKKAJI: J642.966A
ATOM        23
            1   C8y C    20.7344  -13.7242
            2   C8y C    21.9623  -14.4250
            3   C1b C    19.5258  -14.4250
            4   C8x C    20.7344  -12.3099
            5   C8y C    23.1710  -13.7242
            6   C1b C    21.9623  -15.8264
            7   O2a O    18.3108  -13.7307
            8   N5x N    21.9623  -11.5963
            9   C8y C    23.1710  -12.3099
            10  O1a O    24.3794  -14.4250
            11  O1a O    20.8236  -16.5273
            12  C1y C    17.1021  -14.4314
            13  C1a C    24.4180  -11.6285
            14  O2x O    15.8870  -13.7307
            15  C1y C    17.1021  -15.8330
            16  C1y C    14.6720  -14.4314
            17  C1y C    15.8870  -16.5336
            18  O1a O    18.2079  -16.5216
            19  C1y C    14.6720  -15.8330
            20  C1b C    13.4762  -13.7307
            21  O1a O    15.8870  -17.9287
            22  O1a O    13.4762  -16.5336
            23  O1a O    12.4027  -14.6372
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11   12   7 1 #Up
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8   9 2
            24   17  19 1
///
ENTRY       C03997                      Compound
NAME        5-Hydroxymethyldeoxycytidylate;
            5-Hydroxymethyldeoxycytidylic acid;
            2'-Deoxy-5-hydroxymethylcytidine 5'-phosphate
FORMULA     C10H16N3O8P
MASS        337.0675
REACTION    R00140 R01669
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      2.1.2.8         2.7.4.12
DBLINKS     PubChem: 6710
            ChEBI: 16952
            3DMET: B01709
            NIKKAJI: J2.745.326K
ATOM        22
            1   N4y N     1.0759    0.0828
            2   C1y C     0.6517   -1.0931
            3   C8x C     1.7345    0.4655
            4   C8y C     0.4276    0.4655
            5   O2x O     0.0414   -0.6552
            6   C1x C     0.4207   -1.8103
            7   C8y C     1.7345    1.2241
            8   N5x N     0.4276    1.2241
            9   O5x O    -0.2241    0.0931
            10  C1y C    -0.5621   -1.0931
            11  C1y C    -0.3345   -1.8103
            12  C8y C     1.0759    1.6000
            13  C1b C     2.3828    1.6000
            14  C1b C    -1.2759   -0.8552
            15  O1a O    -0.7793   -2.4138
            16  N1a N     1.0759    2.3483
            17  O1a O     3.0345    1.2276
            18  O2b O    -1.4276   -0.1241
            19  P1b P    -2.1793   -0.1207
            20  O1c O    -2.9310   -0.1207
            21  O1c O    -2.1793    0.6276
            22  O1c O    -2.1862   -0.8724
BOND        23
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13   10  14 1 #Up
            14   11  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    8  12 2
            23   10  11 1
///
ENTRY       C03998                      Compound
NAME        7-Methylguanosine 5'-phosphate
FORMULA     C11H17N5O8P
MASS        378.0815
REACTION    R04368
ENZYME      3.6.1.30
DBLINKS     PubChem: 6711
            ChEBI: 17825
            PDB-CCD: G7M
            NIKKAJI: J1.069.311J
ATOM        25
            1   C8y C     1.3483    0.0207
            2   N4y N     0.7207    0.4621
            3   C8y C     2.0793    0.5621
            4   N5x N     1.4276   -0.8172
            5   C1y C    -0.0379    0.2103
            6   C8x C     1.0035    1.2828
            7   N5y N     1.8586    1.2793 #+
            8   C8y C     2.8172    0.2310
            9   C8y C     2.2069   -1.1586
            10  O2x O    -0.7069    0.7172
            11  C1y C    -0.2931   -0.5276
            12  C1a C     2.5621    2.1172
            13  N4x N     2.9138   -0.6448
            14  O5x O     3.4724    0.7207
            15  N1a N     2.2966   -1.9759
            16  C1y C    -1.3586    0.2448
            17  C1y C    -1.1103   -0.5276
            18  O1a O     0.1862   -1.1931
            19  C1b C    -2.1379    0.5034
            20  O1a O    -1.3690   -1.3035
            21  O2b O    -2.7552   -0.0483
            22  P1b P    -3.5759   -0.0483
            23  O1c O    -3.5793   -0.8690
            24  O1c O    -4.3966   -0.0483
            25  O1c O    -3.5793    0.7724
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   16  19 1 #Up
            19   17  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25    6   7 2
            26    9  13 1
            27   16  17 1
///
ENTRY       C03999                      Compound
NAME        Alanyl-poly(glycerolphosphate);
            (D-Ala1->2Gro-1-P)n
FORMULA     H2O(C6H12NO6P)n
REACTION    R04369
ENZYME      6.3.2.16
DBLINKS     PubChem: 6712
            ChEBI: 15338
ATOM        15
            1   O1a O    14.4200  -16.8000
            2   C1b C    15.6324  -17.5000
            3   C1c C    16.8449  -16.8000
            4   C1b C    18.0573  -17.5000
            5   O2b O    19.2697  -16.8000
            6   O7a O    16.8449  -15.4000
            7   P1b P    20.6697  -16.8000
            8   O1c O    20.6697  -18.2000
            9   O1c O    20.6697  -15.4000
            10  O1c O    22.5597  -16.8000
            11  C7a C    18.0573  -14.7000
            12  O6a O    19.2697  -15.4000
            13  C1c C    18.0573  -13.3000
            14  C1a C    16.8449  -12.6000
            15  N1a N    19.2697  -12.6000
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1 #Down
            6     5   7 1
            7     7   8 2
            8     7   9 1
            9     7  10 1
            10    6  11 1
            11   11  12 2
            12   11  13 1
            13   13  14 1
            14   13  15 1 #Up
BRACKET     1    14.0000  -20.5800   14.0000  -14.0000
            1    21.5600  -14.0000   21.5600  -20.5800
            1  n
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  12  13  14  15  16
  REPEAT    1
///
ENTRY       C04000                      Compound
NAME        Benzyl 2-methyl-3-oxobutanoate
FORMULA     C12H14O3
MASS        206.0943
REACTION    R04370
ENZYME      1.1.1.217
DBLINKS     PubChem: 6713
            ChEBI: 16079
            NIKKAJI: J756.968H
ATOM        15
            1   C8y C    16.0334  -14.7448
            2   C1b C    17.2386  -14.0397
            3   C8x C    16.0334  -16.1552
            4   C8x C    14.8091  -14.0462
            5   O7a O    18.4435  -14.7448
            6   C8x C    14.8091  -16.8666
            7   C8x C    13.6040  -14.7448
            8   C7a C    19.6552  -14.0462
            9   C8x C    13.6040  -16.1552
            10  C1c C    20.8601  -14.7448
            11  O6a O    19.6552  -12.6487
            12  C5a C    22.0653  -14.0462
            13  C1a C    20.8601  -16.1358
            14  C1a C    23.2767  -14.7448
            15  O5a O    22.0653  -12.6487
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15    7   9 1
///
ENTRY       C04001                      Compound
NAME        Blood coagulation Factor VIIIa
REMARK
DBLINKS     PubChem: 6714
///
ENTRY       C04002                      Compound
NAME        (Z)-But-1-ene-1,2,4-tricarboxylate;
            Homo-cis-aconitate;
            cis-Homoaconitate;
            (Z)-1,2,4-But-1-enetricarboxylic acid
FORMULA     C7H8O6
MASS        188.0321
REACTION    R03444 R04371
PATHWAY     ko00300  Lysine biosynthesis
ENZYME      4.2.1.36
DBLINKS     PubChem: 6715
            ChEBI: 17516
            3DMET: B00663
            NIKKAJI: J181.759K
ATOM        13
            1   C2c C    19.0146  -14.7551
            2   C1b C    17.8016  -14.0519
            3   C2b C    20.2276  -14.0519
            4   C6a C    19.0146  -16.1552
            5   C1b C    16.5822  -14.7551
            6   C6a C    21.4470  -14.7551
            7   O6a O    17.7952  -16.8520
            8   O6a O    20.2340  -16.8520
            9   C6a C    15.3691  -14.0519
            10  O6a O    21.4092  -16.1101
            11  O6a O    22.6601  -14.0454
            12  O6a O    15.3757  -12.6454
            13  O6a O    14.1561  -14.7551
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2
///
ENTRY       C04006                      Compound
NAME        1D-myo-Inositol 3-phosphate;
            D-myo-Inositol 3-phosphate;
            myo-Inositol 3-phosphate;
            Inositol 3-phosphate;
            1D-myo-Inositol 3-monophosphate;
            D-myo-Inositol 3-monophosphate;
            myo-Inositol 3-monophosphate;
            Inositol 3-monophosphate;
            1L-myo-Inositol 1-phosphate;
            L-myo-Inositol 1-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R01187 R04372 R07279 R07324
PATHWAY     ko00521  Streptomycin biosynthesis
            ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04070  Phosphatidylinositol signaling system
ENZYME      2.7.1.64        3.1.3.25        3.1.3.66        5.5.1.4
DBLINKS     PubChem: 6716
            ChEBI: 18169
            PDB-CCD: LIP
            3DMET: B01710
            NIKKAJI: J373.685G
ATOM        16
            1   P1b P    18.4037  -17.6097
            2   O2b O    18.3972  -16.2252
            3   O1c O    19.8136  -17.6097
            4   O1c O    17.0192  -17.6732
            5   O1c O    18.4037  -19.0005
            6   C1y C    18.3972  -14.8407
            7   C1y C    17.1977  -14.1326
            8   C1y C    19.6158  -14.1326
            9   C1y C    17.1977  -12.7289
            10  O1a O    15.9920  -14.8216
            11  C1y C    19.6158  -12.7289
            12  O1a O    20.8090  -14.8216
            13  C1y C    18.3972  -12.0398
            14  O1a O    15.9920  -12.0463
            15  O1a O    20.9174  -11.9634
            16  O1a O    18.3972  -10.6490
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1 #Up
            15   13  16 1 #Down
            16   11  13 1
///
ENTRY       C04007                      Compound
NAME        Flavanone 7-O-beta-D-glucoside;
            Flavanone 7-O-glucoside
FORMULA     C21H22O8
MASS        402.1315
COMMENT     generic compound in reaction hierarchy
REACTION    R07333 R07337
ENZYME      2.4.1.185       2.4.1.236
DBLINKS     PubChem: 6717
            ChEBI: 27590
            NIKKAJI: J630.327G
ATOM        29
            1   C8y C    20.2033  -14.1082
            2   C8y C    20.2033  -12.6980
            3   O2x O    21.4341  -14.8133
            4   C8x C    18.9790  -14.8198
            5   C5x C    21.4212  -11.9800
            6   C8x C    18.9790  -11.9992
            7   C1y C    22.6649  -14.1082
            8   C8y C    17.7738  -14.1082
            9   C1x C    22.6584  -12.6916
            10  O5x O    21.4149  -10.5890
            11  C8x C    17.7738  -12.6980
            12  C8y C    23.8698  -14.8198
            13  O2a O    16.5560  -14.8004
            14  C8x C    23.8570  -16.2171
            15  C8x C    25.0750  -14.1403
            16  C1y C    15.3509  -15.4929
            17  C8x C    24.9724  -16.9159
            18  C8x C    26.2801  -14.8389
            19  O2x O    14.1329  -14.8004
            20  C1y C    15.3509  -16.8966
            21  C8x C    26.2673  -16.2365
            22  C1y C    12.9214  -15.4992
            23  C1y C    14.1329  -17.5888
            24  O1a O    16.5560  -17.5888
            25  C1y C    12.9214  -16.8966
            26  C1b C    11.7291  -14.8004
            27  O1a O    14.1329  -18.9799
            28  O1a O    11.7291  -17.5888
            29  O1a O    10.6585  -15.6979
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   12  14 1
            14   12  15 2
            15   16  13 1 #Up
            16   14  17 2
            17   15  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1 #Down
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1 #Up
            27   25  28 1 #Down
            28   26  29 1
            29    7   9 1
            30    8  11 1
            31   18  21 2
            32   23  25 1
///
ENTRY       C04008                      Compound
NAME        Fucosyl-asialo-agalacto-fetuin
DBLINKS     PubChem: 6718
///
ENTRY       C04010                      Compound
NAME        Glycoprotein phospho-D-mannose
FORMULA     C6H12O9PR
REACTION    R04373
ENZYME      3.1.4.45
DBLINKS     PubChem: 6719
ATOM        17
            1   O1c O    20.2010  -18.0920
            2   P1b P    21.5752  -18.0856
            3   O2b O    22.9555  -18.0856
            4   O1c O    21.5752  -16.7116
            5   O1c O    21.5752  -19.4661
            6   C1b C    24.2917  -17.2941
            7   C1y C    25.4884  -17.9780
            8   C1y C    25.4884  -19.3710
            9   O2x O    26.6790  -17.2941
            10  C1y C    26.6790  -20.0740
            11  O1a O    24.2917  -20.0549
            12  C1y C    27.8884  -17.9780
            13  C1y C    27.8884  -19.3710
            14  O1a O    26.6790  -21.4544
            15  O2a O    29.0789  -17.2876
            16  O1a O    29.0854  -20.0613
            17  R   R    30.4789  -17.2876
BOND        17
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Down
            15   13  16 1 #Up
            16   12  13 1
            17   15  17 1
///
ENTRY       C04013                      Compound
NAME        Multi-methyl-branched acyl-CoA
FORMULA     C22H35N7O17P3SR(C3H6)n
REACTION    R05189
ENZYME      2.3.1.111
DBLINKS     PubChem: 6720
ATOM        54
            1   N4y N    20.9936  -14.3837
            2   C1y C    20.4662  -16.5983
            3   C8y C    18.7673  -14.3837
            4   C8x C    20.9994  -13.1008
            5   O2x O    19.4119  -15.8366
            6   C1y C    20.0797  -17.7992
            7   C8y C    18.7673  -13.1008
            8   N5x N    17.6484  -15.0398
            9   N5x N    19.8864  -12.4505
            10  C1y C    18.3748  -16.5806
            11  C1y C    18.7790  -17.7992
            12  O1a O    20.7595  -18.6844
            13  C8y C    17.6484  -12.4622
            14  C8x C    16.5469  -14.3837
            15  C1b C    17.1856  -16.2056
            16  O2b O    18.1288  -18.7131
            17  N5x N    16.5469  -13.1008
            18  N1a N    17.6484  -11.2551
            19  O2b O    15.5097  -17.1018
            20  P1b P    16.7754  -18.7014
            21  P1b P    13.4070  -17.0551
            22  O1c O    16.7992  -17.4187
            23  O1c O    15.5977  -18.6608
            24  O1c O    16.8337  -19.9844
            25  O2c O    13.4070  -19.8201
            26  O1c O    13.4187  -15.6963
            27  O1c O    12.1997  -17.1018
            28  P1b P    13.4127  -22.4912
            29  O2b O    14.7427  -22.4620
            30  O1c O    13.4652  -23.9968
            31  O1c O    12.1356  -22.4678
            32  C1b C    15.8381  -21.8291
            33  C1d C    16.9453  -22.4620
            34  C1c C    18.0468  -21.8291
            35  C1a C    16.9278  -23.5984
            36  C1a C    16.9161  -21.2196
            37  C5a C    19.1540  -22.4620
            38  O1a O    18.0468  -20.7620
            39  N1b N    20.2554  -21.8291
            40  O5a O    19.1540  -23.6691
            41  C1b C    21.3568  -22.4620
            42  C1b C    22.4640  -21.8291
            43  C5a C    23.5654  -22.4620
            44  N1b N    24.6669  -21.8291
            45  O5a O    23.5654  -23.7391
            46  C1b C    25.7741  -22.4620
            47  C1b C    26.8755  -21.8234
            48  S2a S    27.9767  -22.4620
            49  C5a C    29.1891  -21.7620
            50  C1c C    30.8916  -22.4620
            51  O5a O    29.1891  -20.3620
            52  C1b C    32.1040  -21.7620
            53  R   R    33.9464  -22.3920
            54  C1a C    30.8916  -23.8620
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  11 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   49  51 2
            54   50  52 1
            55   52  53 1
            56   50  54 1
BRACKET     1    30.3100  -24.6400   30.3100  -20.9300
            1    32.6200  -20.9300   32.6200  -24.6400
            1  n
  ORIGINAL  1   50  52  54
  REPEAT    1
///
ENTRY       C04015                      Compound
NAME        N-Acetyl-4-O-acetylneuraminate;
            N,4-O-Diacetylneuraminate
FORMULA     C13H21NO10
MASS        351.1165
REACTION    R01806 R08600
ENZYME      2.3.1.44        3.1.1.53
DBLINKS     PubChem: 6721
            ChEBI: 32844
            NIKKAJI: J1.616.017B
ATOM        24
            1   C1y C     0.3483   -0.4069
            2   C1y C     0.3483    0.3517
            3   C1y C    -0.3069   -0.7897
            4   N1b N     1.1448   -1.1483
            5   O2x O    -0.3069    0.7276
            6   C1c C     1.1138    1.2517
            7   C1x C    -0.9586   -0.4069
            8   O7a O    -0.3103   -1.5379
            9   C5a C     1.1483   -1.9000
            10  C1z C    -0.9586    0.3517
            11  C1c C     1.1138    2.0035
            12  O1a O     0.3621    1.2517
            13  C7a C    -0.9621   -1.9103
            14  C1a C     1.7966   -2.2724
            15  O5a O     0.5000   -2.2759
            16  C6a C    -1.3035    1.0172
            17  O1a O    -1.6483    0.3517
            18  C1b C     1.6414    2.5345
            19  O1a O     0.3621    2.0035
            20  C1a C    -1.6069   -1.5345
            21  O6a O    -0.9586   -2.6621
            22  O6a O    -0.9000    1.6483
            23  O6a O    -2.0345    1.0103
            24  O1a O     2.3690    2.3414
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   10  17 1
            17   11  18 1
            18   11  19 1
            19   13  20 1
            20   13  21 2
            21   16  22 1
            22   16  23 2
            23   18  24 1
            24    7  10 1
///
ENTRY       C04016                      Compound
NAME        N-Acetyl-7-O-acetylneuraminate;
            N,7-O-Diacetylneuraminate
FORMULA     C13H21NO10
MASS        351.1165
REACTION    R01807
ENZYME      2.3.1.45
DBLINKS     PubChem: 6722
            ChEBI: 28944
            NIKKAJI: J1.616.016D
ATOM        24
            1   C1y C     0.3517   -0.3379
            2   C1c C     0.9621    0.8414
            3   C1y C     0.3517   -1.0966
            4   O2x O    -0.3069    0.0379
            5   C1c C     0.9621    1.5966
            6   O7a O     0.0034    1.3828
            7   C1y C    -0.3069   -1.4793
            8   N1b N     1.1483   -1.8414
            9   C1z C    -0.9552   -0.3379
            10  C1b C     1.4897    2.1276
            11  O1a O     0.3897    2.1586
            12  C7a C    -0.6517    1.7483
            13  C1x C    -0.9552   -1.0966
            14  O1a O    -0.3069   -2.2310
            15  C5a C     1.1483   -2.5897
            16  C6a C    -1.3035    0.3276
            17  O1a O    -1.6483   -0.3414
            18  O1a O     2.2138    1.9345
            19  C1a C    -1.2931    1.3586
            20  O6a O    -0.6621    2.4966
            21  C1a C     1.8000   -2.9655
            22  O5a O     0.5000   -2.9655
            23  O6a O    -0.9000    0.9586
            24  O6a O    -2.0310    0.3172
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15    9  16 1 #Up
            16    9  17 1
            17   10  18 1
            18   12  19 1
            19   12  20 2
            20   15  21 1
            21   15  22 2
            22   16  23 1
            23   16  24 2
            24    9  13 1
///
ENTRY       C04017                      Compound
NAME        N-Acetyl-9-O-acetylneuraminate;
            N,9-O-Diacetylneuraminate
FORMULA     C13H21NO10
MASS        351.1165
REACTION    R01808 R08601
ENZYME      2.3.1.45        3.1.1.53
DBLINKS     PubChem: 6723
            ChEBI: 28999
            NIKKAJI: J796.439K
ATOM        24
            1   C1y C    -0.1000   -0.0793
            2   C1y C    -0.1000   -0.8379
            3   O2x O    -0.7586    0.2966
            4   C1c C     0.6000    0.8310
            5   C1y C    -0.7586   -1.2207
            6   N1b N     0.6966   -1.5793
            7   C1z C    -1.4069   -0.0793
            8   C1c C     0.6000    1.5862
            9   O1a O    -0.1483    0.8310
            10  C1x C    -1.4069   -0.8379
            11  O1a O    -0.7621   -1.9690
            12  C5a C     0.6966   -2.3310
            13  C6a C    -1.7552    0.5862
            14  O1a O    -2.1000   -0.0793
            15  C1b C     1.1310    2.1138
            16  O1a O    -0.1793    1.5793
            17  C1a C     1.3483   -2.7034
            18  O5a O     0.0483   -2.7069
            19  O6a O    -1.3517    1.2172
            20  O6a O    -2.4828    0.5793
            21  O7a O     1.8552    1.9207
            22  C7a C     2.0483    1.1966
            23  C1a C     1.5172    0.6690
            24  O6a O     2.7759    1.0069
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 2
            20   15  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    7  10 1
///
ENTRY       C04018                      Compound
NAME        N-Acetyl-D-galactosaminoglycan
REACTION    R04146
ENZYME      3.1.1.58
DBLINKS     PubChem: 6724
///
ENTRY       C04019                      Compound
NAME        N-Acetyl-alpha-D-glucosaminide
FORMULA     C8H14NO6R
DBLINKS     PubChem: 6725
            ChEBI: 27425
ATOM        16
            1   C1y C    19.3059  -14.3509
            2   C1y C    19.3059  -12.9806
            3   C1y C    18.1118  -15.0297
            4   N1b N    21.2389  -15.4149
            5   O2x O    18.1118  -12.2956
            6   O2a O    20.4876  -12.2956
            7   C1y C    16.9238  -14.3509
            8   O1a O    18.1118  -16.3937
            9   C5a C    21.1753  -16.8486
            10  C1y C    16.9238  -12.9806
            11  R   R    21.6755  -12.9806
            12  O1a O    15.7549  -15.0297
            13  C1a C    20.1274  -17.5338
            14  O5a O    22.3632  -17.5276
            15  C1b C    15.7549  -12.2956
            16  O1a O    14.7113  -13.1754
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1
///
ENTRY       C04020                      Compound
NAME        N2-(D-1-Carboxyethyl)-L-lysine;
            D-Lysopine;
            Lysopine
FORMULA     C9H18N2O4
MASS        218.1267
REACTION    R00452
PATHWAY     ko00310  Lysine degradation
ENZYME      1.5.1.16
DBLINKS     CAS: 34522-31-1
            PubChem: 6726
            ChEBI: 17213
            KNApSAcK: C00001544
            3DMET: B01711
            NIKKAJI: J345.985C
ATOM        15
            1   C1c C    19.9518  -13.2576
            2   N1b N    20.0100  -14.7718
            3   C1b C    18.8041  -12.4645
            4   C6a C    21.2673  -12.7933
            5   C1c C    20.7321  -15.9777
            6   C1b C    17.4760  -12.9481
            7   O6a O    22.4150  -13.5994
            8   O6a O    21.2673  -11.4135
            9   C6a C    20.0487  -17.2026
            10  C1a C    22.1313  -15.9519
            11  C1b C    16.5797  -11.8712
            12  O6a O    18.6495  -17.2221
            13  O6a O    20.7772  -18.4019
            14  C1b C    15.2901  -12.3355
            15  N1a N    14.4004  -11.2716
BOND        14
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   14  15 1
///
ENTRY       C04021                      Compound
NAME        Phosphatidylinositol phosphate;
            1,2-Diacyl-sn-glycero-3-phospho-(1'-inositol-4'-phosphate)
FORMULA     C11H18O16P2R2
REMARK
DBLINKS     PubChem: 6727
ATOM        31
            1   C1y C     6.6737   -7.4512
            2   C1y C     7.3862   -7.0393
            3   C1y C     6.6737   -8.2809
            4   O2b O     5.9689   -7.0428
            5   C1y C     8.1083   -7.4512
            6   O1a O     7.3862   -6.2096
            7   C1y C     7.3862   -8.7099
            8   O1a O     5.9620   -8.6919
            9   P1b P     5.2564   -6.6318
            10  C1y C     8.1083   -8.2809
            11  O1a O     8.8208   -7.0359
            12  O1a O     7.3862   -9.5328
            13  O2b O     4.5404   -6.2165
            14  O1c O     4.8548   -7.3658
            15  O1c O     5.7212   -5.9361
            16  O2b O     8.8242   -8.6954
            17  C1b C     4.5404   -5.4013
            18  P1b P     9.6471   -8.6919
            19  C1c C     3.8320   -4.9826
            20  O1c O    10.4734   -8.6919
            21  O1c O     9.6471   -7.8691
            22  O1c O     9.6471   -9.5148
            23  C1b C     3.8320   -4.1598
            24  O7a O     3.1161   -5.4013
            25  O7a O     4.5404   -3.7445
            26  C7a C     2.4043   -4.9826
            27  C7a C     4.5404   -2.9259
            28  O6a O     2.4043   -4.1598
            29  R   R     1.6884   -5.4013
            30  O6a O     3.8320   -2.5141
            31  R   R     5.2564   -2.5141
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   19  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 2
            28   26  29 1
            29   27  30 2
            30   27  31 1
            31    7  10 1
///
ENTRY       C04022                      Compound
NAME        S,S-Dimethyl-beta-propiothetin;
            S-Dimethylsulfonium propionic acid;
            Dimethylpropiothetin;
            DMPT;
            DMSP
FORMULA     C5H10O2S
MASS        134.0402
REACTION    R02574
ENZYME      4.4.1.3
DBLINKS     CAS: 7314-30-9
            PubChem: 6728
            ChEBI: 16457
            KNApSAcK: C00001355
            NIKKAJI: J227.511B
ATOM        8
            1   O7a O     0.6167  -10.9292 #-
            2   C6a C     1.3333  -10.5167
            3   C1b C     2.0500  -10.9292
            4   C1b C     2.7625  -10.5167
            5   S0  S     3.4792  -10.9292 #+
            6   C1a C     4.1958  -10.5167
            7   C1a C     3.4792  -11.7583
            8   O6a O     1.3333   -9.6875
BOND        7
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 1
            5     5   7 1
            6     3   4 1
            7     2   8 2
///
ENTRY       C04024                      Compound
NAME        Vitexin 2''-O-beta-D-glucoside;
            Flavosativaside;
            2''-O-Glucosylvitexin
FORMULA     C27H30O15
MASS        594.1585
REMARK
REACTION    R03565
ENZYME      2.4.1.105
DBLINKS     CAS: 61360-94-9
            PubChem: 6730
            KNApSAcK: C00006392
            NIKKAJI: J2.201.333E
ATOM        42
            1   C1y C    14.5244  -17.3625
            2   C1y C    13.8091  -16.9514
            3   C1y C    13.8081  -16.1264
            4   C1y C    14.5220  -15.7130
            5   C1y C    15.2370  -16.1246
            6   O2x O    15.2381  -16.9496
            7   C1b C    15.9510  -15.7112
            8   O1a O    15.9499  -14.8862
            9   O1a O    14.5210  -14.8880
            10  O1a O    13.0931  -15.7148
            11  O2a O    13.0953  -17.3651
            12  C8y C    14.5292  -18.1875
            13  C8y C    13.8125  -18.6000
            14  C8x C    13.8125  -19.4250
            15  C8y C    14.5287  -19.8375
            16  C8y C    15.2407  -18.6000
            17  C8y C    15.2372  -19.4250
            18  C8y C    15.9499  -19.8405
            19  C8x C    16.6661  -19.4311
            20  C8y C    16.6696  -18.6061
            21  O2x O    15.9569  -18.1906
            22  C8y C    17.3858  -18.1967
            23  C8x C    18.0964  -18.6141
            24  C8x C    18.8126  -18.2047
            25  C8y C    18.8161  -17.3797
            26  C8x C    18.1034  -16.9642
            27  C8x C    17.3872  -17.3736
            28  O5x O    15.9464  -20.6655
            29  O1a O    14.5306  -20.6625
            30  O1a O    13.0982  -18.1871
            31  O1a O    19.5323  -16.9703
            32  C1y C    12.3802  -16.9538
            33  O2x O    12.3800  -16.1329
            34  C1y C    11.6648  -15.7216
            35  C1y C    10.9511  -16.1353
            36  C1y C    10.9524  -16.9603
            37  C1y C    11.6675  -17.3716
            38  C1b C    11.6635  -14.8966
            39  O1a O    10.9484  -14.4853
            40  O1a O    10.2359  -15.7239
            41  O1a O    10.2386  -17.3739
            42  O1a O    11.6710  -18.1966
BOND        46
            1    19  20 2
            2    20  21 1
            3    21  16 1
            4     3  10 1 #Up
            5    20  22 1
            6     3   4 1
            7     2  11 1 #Down
            8     4   5 1
            9     5   6 1
            10    6   1 1
            11   22  23 2
            12   23  24 1
            13   24  25 2
            14   25  26 1
            15   26  27 2
            16   27  22 1
            17    1  12 1 #Up
            18   18  28 2
            19   13  14 2
            20   15  29 1
            21   14  15 1
            22   13  30 1
            23   15  17 2
            24   25  31 1
            25   16  12 2
            26   32  11 1 #Up
            27   12  13 1
            28    5   7 1 #Up
            29    7   8 1
            30    1   2 1
            31   32  33 1
            32   33  34 1
            33   34  35 1
            34   35  36 1
            35   36  37 1
            36   37  32 1
            37    4   9 1 #Down
            38   34  38 1 #Up
            39    2   3 1
            40   38  39 1
            41   16  17 1
            42   35  40 1 #Down
            43   17  18 1
            44   36  41 1 #Up
            45   18  19 1
            46   37  42 1 #Down
///
ENTRY       C04025                      Compound
NAME        alpha,omega-Dicarboxylic acid
FORMULA     C2H2O4(CH2)n
REACTION    R04157
ENZYME      6.2.1.23
DBLINKS     PubChem: 6731
            ChEBI: 28383
ATOM        7
            1   C6a C    -0.7793    0.0276
            2   C1b C    -0.0034   -0.3828
            3   O6a O    -0.7793    0.8552
            4   O6a O    -1.4966   -0.3828
            5   C6a C     0.8138    0.0276
            6   O6a O     1.5310   -0.3828
            7   O6a O     0.8138    0.8552
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 2
BRACKET     1    -0.4172   -0.5621   -0.4172    0.2483
            1     0.3655    0.2483    0.3655   -0.5621
            1  n
  ORIGINAL  1    2
  REPEAT    1
///
ENTRY       C04026                      Compound
NAME        alpha-N-Substituted L-arginine
FORMULA     C6H13N4O2R
DBLINKS     PubChem: 6732
ATOM        13
            1   C1c C    20.5024  -14.9643
            2   C1b C    19.3867  -14.2122
            3   C6a C    21.7538  -14.5204
            4   N1b N    20.4961  -16.4975
            5   C1b C    18.1290  -14.6622
            6   O6a O    22.8511  -15.2910
            7   O6a O    21.7538  -13.1890
            8   R   R    19.4728  -18.1329
            9   C1b C    17.2845  -13.6327
            10  N1b N    15.9777  -13.8547
            11  C2c C    15.3241  -12.6771
            12  N1a N    14.0235  -12.6403
            13  N2a N    16.0268  -11.4997
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C04030                      Compound
NAME        (2,3-Dihydroxybenzoyl)adenylate
FORMULA     C17H18N5O10P
MASS        483.0791
REACTION    R01504
ENZYME      2.7.7.58
DBLINKS     PubChem: 6734
            ChEBI: 15572
            NIKKAJI: J2.745.371F
ATOM        33
            1   N4y N    12.3203   -7.8883
            2   C8y C    12.9547   -8.3262
            3   C1y C    11.5616   -8.1365
            4   C8x C    12.6065   -7.0607
            5   C8y C    13.6858   -7.7883
            6   N5x N    13.0341   -9.1676
            7   O2x O    10.8858   -7.6296
            8   C1y C    11.3065   -8.8779
            9   N5x N    13.4651   -7.0641
            10  C8y C    14.4306   -8.1158
            11  C8x C    13.8203   -9.5158
            12  C1y C    10.2306   -8.1020
            13  C1y C    10.4858   -8.8779
            14  O1a O    11.6961   -9.5503
            15  N5x N    14.5272   -8.9986
            16  N1a N    15.0858   -7.6262
            17  C1b C     9.4478   -7.8469
            18  O1a O    10.2203   -9.6607
            19  O2b O     8.8340   -8.3951
            20  P1b P     8.0065   -8.3951
            21  O7a O     7.1823   -8.3951
            22  O1c O     8.0030   -9.2227
            23  O1c O     8.0030   -7.5710
            24  C7a C     6.4685   -7.9814
            25  C8y C     5.7547   -8.3917
            26  O6a O     6.4685   -7.1572
            27  C8y C     5.7547   -9.2158
            28  C8x C     5.0409   -7.9814
            29  C8y C     5.0409   -9.6296
            30  C8x C     4.3237   -8.3917
            31  C8x C     4.3237   -9.2158
            32  O1a O     6.4695   -9.6276
            33  O1a O     5.0417  -10.4546
BOND        36
            1     3   1 1 #Up
            2     1   4 1
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 2
            8     5  10 1
            9     6  11 2
            10    7  12 1
            11    8  13 1
            12    8  14 1 #Down
            13   10  15 2
            14   10  16 1
            15   12  17 1 #Up
            16   13  18 1 #Down
            17   17  19 1
            18   19  20 1
            19   20  21 1
            20   20  22 1
            21   20  23 2
            22   21  24 1
            23   24  25 1
            24   24  26 2
            25   25  27 1
            26   25  28 2
            27   27  29 2
            28   28  30 1
            29   29  31 1
            30    5   9 1
            31   11  15 1
            32   12  13 1
            33   30  31 2
            34   27  32 1
            35    1   2 1
            36   29  33 1
///
ENTRY       C04031                      Compound
NAME        (3S)-3-Hydroxyacyl-hydrolipoate
FORMULA     C10H17O4S2R
DBLINKS     PubChem: 6735
ATOM        17
            1   C1c C    19.6123  -15.5066
            2   C5a C    19.6187  -14.0282
            3   C1b C    18.3920  -16.2076
            4   C1b C    20.8391  -16.2142
            5   C1c C    18.3984  -13.3140
            6   O5a O    20.8455  -13.3205
            7   C1b C    17.1716  -15.5002
            8   C6a C    22.0595  -15.5132
            9   O1a O    17.4001  -14.1629
            10  R   R    18.3984  -11.9755
            11  C1c C    15.8748  -16.2076
            12  O6a O    23.2797  -16.2272
            13  O6a O    22.0659  -14.1746
            14  C1b C    14.6544  -15.4936
            15  S1a S    15.8748  -17.6163
            16  C1b C    13.4406  -16.2076
            17  S1a S    13.4406  -17.6163
BOND        16
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10   11   7 1 #Up
            11    8  12 1
            12    8  13 2
            13   11  14 1
            14   11  15 1
            15   14  16 1
            16   16  17 1
///
ENTRY       C04033                      Compound
NAME        1,3,6,8-Naphthalenetetrol;
            1,3,6,8-Tetrahydroxynaphthalene
FORMULA     C10H8O4
MASS        192.0423
REACTION    R02906
ENZYME      1.1.1.252
DBLINKS     CAS: 18512-30-6
            PubChem: 6737
            ChEBI: 18365
            KNApSAcK: C00000548
            3DMET: B00666
            NIKKAJI: J240.067G
ATOM        14
            1   C8y C    18.4037  -16.1587
            2   C8y C    18.4037  -14.7565
            3   C8x C    17.1861  -16.8663
            4   C8x C    19.6274  -16.8663
            5   C8y C    17.1861  -14.0681
            6   C8y C    19.6211  -14.0426
            7   C8y C    15.9879  -16.1587
            8   C8y C    20.8513  -16.1652
            9   C8x C    15.9879  -14.7565
            10  O1a O    17.1861  -12.6784
            11  C8x C    20.8448  -14.7500
            12  O1a O    19.6147  -12.6594
            13  O1a O    14.7831  -16.8471
            14  O1a O    22.0559  -16.8599
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    7   9 1
            15    8  11 1
///
ENTRY       C04034                      Compound
NAME        1,6-beta-D-Galactosylgalactogen
FORMULA     C12H22O11(C12H20O10)n
REACTION    R03679
ENZYME      2.4.1.205
DBLINKS     PubChem: 6738
ATOM        45
            1   C1y C    28.7700  -23.7300
            2   C1y C    28.7700  -25.1300
            3   C1y C    29.9824  -25.8300
            4   C1y C    31.1949  -25.1300
            5   O2x O    31.1949  -23.7300
            6   C1y C    29.9824  -23.0300
            7   O1a O    32.4073  -25.8300
            8   O2a O    24.7576  -26.0400
            9   O1a O    27.5576  -23.0300
            10  C1b C    29.9824  -21.6300
            11  O1a O    29.9824  -27.2300
            12  O2a O    28.7700  -20.9300
            13  C1y C    28.7700  -19.5300
            14  O2x O    29.9824  -18.8300
            15  C1y C    29.9824  -17.4300
            16  C1y C    28.7700  -16.7300
            17  C1y C    27.5576  -17.4300
            18  C1y C    27.5576  -18.8300
            19  O1a O    26.3451  -16.7300
            20  O1a O    28.7700  -15.3300
            21  C1b C    31.1949  -16.7300
            22  O1a O    31.1949  -15.3300
            23  O1a O    26.3451  -19.5300
            24  C1y C    23.5452  -25.3400
            25  O2x O    23.5452  -23.9402
            26  C1y C    22.3327  -23.2402
            27  C1y C    21.1203  -23.9402
            28  C1y C    21.1203  -25.3400
            29  C1y C    22.3327  -26.0400
            30  C1b C    22.3327  -21.8402
            31  O1a O    19.9079  -23.2402
            32  O1a O    19.9079  -26.0400
            33  O1a O    22.3327  -27.4400
            34  O2a O    21.1203  -21.1402
            35  C1y C    21.1203  -19.7402
            36  O2x O    22.3475  -19.0315
            37  C1y C    22.3474  -17.6315
            38  C1y C    21.1349  -16.9316
            39  C1y C    19.9077  -17.6403
            40  C1y C    19.9078  -19.0403
            41  O1a O    18.6953  -16.9403
            42  O1a O    21.1349  -15.5316
            43  C1b C    23.5598  -16.9315
            44  O1a O    18.6954  -19.7403
            45  O1a O    23.5598  -15.5315
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1 #Up
            8     2   8 1 #Up
            9     1   9 1 #Up
            10    6  10 1 #Up
            11    3  11 1 #Down
            12   10  12 1
            13   13  12 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   17  19 1 #Up
            21   16  20 1 #Up
            22   15  21 1 #Up
            23   21  22 1
            24   18  23 1 #Down
            25   24   8 1 #Up
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  29 1
            32   26  30 1 #Up
            33   27  31 1 #Up
            34   28  32 1 #Up
            35   29  33 1 #Down
            36   30  34 1
            37   35  34 1 #Up
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   35  40 1
            44   39  41 1 #Up
            45   38  42 1 #Up
            46   37  43 1 #Up
            47   40  44 1 #Down
            48   43  45 1
BRACKET     1    26.7400  -26.3900   26.7400  -24.6400
            1    33.0400  -24.8500   33.0400  -26.6000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   9  10  11  12  13  14  15  16  17
            1   18  19  20  21  22  23
  REPEAT    1
///
ENTRY       C04036                      Compound
NAME        1-Palmitoylglycerol 3-phosphate;
            1-Hexadecanoyl-sn-glycero-3-phosphate
FORMULA     C19H39O7P
MASS        410.2433
REMARK
REACTION    R03357
ENZYME      1.1.1.101
DBLINKS     PubChem: 6739
            ChEBI: 15799
            LipidBank: PGP4001
            3DMET: B04921
            NIKKAJI: J225.505G
ATOM        27
            1   C7a C    -1.7966    0.4034
            2   O7a O    -1.7966   -0.3483
            3   C1b C    -1.1483    0.7793
            4   O6a O    -2.4448    0.7793
            5   C1b C    -1.7966   -1.0966
            6   C1b C    -0.5000    0.4034
            7   C1c C    -1.1483   -1.4724
            8   C1b C     0.1517    0.7793
            9   C1b C    -1.1483   -2.2207
            10  O1a O    -0.5000   -1.0966
            11  C1b C     0.8000    0.4034
            12  O2b O    -0.5000   -2.5966
            13  C1b C     1.4483    0.7793
            14  P1b P     0.2483   -2.5931
            15  C1b C     2.1000    0.4034
            16  O1c O     0.9966   -2.5931
            17  O1c O     0.2448   -1.8414
            18  O1c O     0.2448   -3.3414
            19  C1b C     2.7483    0.7862
            20  C1b C     2.7483    1.5345
            21  C1b C     2.1000    1.9103
            22  C1b C     1.4483    1.5345
            23  C1b C     0.7966    1.9035
            24  C1b C     0.1517    1.5241
            25  C1b C    -0.5034    1.8931
            26  C1b C    -1.1483    1.5103
            27  C1a C    -1.8000    1.8793
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
///
ENTRY       C04037                      Compound
NAME        1-Phospho-alpha-D-galacturonate;
            D-Galacturonate 1-phosphate
FORMULA     C6H11O10P
MASS        274.009
REACTION    R01980 R02634
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      2.7.1.44        2.7.7.-
DBLINKS     PubChem: 6740
            ChEBI: 17543
            3DMET: B01712
            NIKKAJI: J2.324.903K
ATOM        17
            1   C1y C    18.8621  -14.0917
            2   O2x O    17.6393  -13.3966
            3   C1y C    18.8621  -15.4884
            4   O2b O    20.0721  -13.3903
            5   C1y C    16.4293  -14.0917
            6   C1y C    17.6393  -16.1963
            7   O1a O    20.0786  -16.1963
            8   P1b P    21.4688  -13.3837
            9   C1y C    16.4293  -15.4884
            10  C6a C    15.2129  -13.3903
            11  O1a O    17.6393  -17.5930
            12  O1c O    22.8655  -13.3837
            13  O1c O    21.4623  -11.9807
            14  O1c O    21.4623  -14.7804
            15  O1a O    15.2321  -16.1963
            16  O6a O    15.2192  -11.9936
            17  O6a O    14.0028  -14.0982
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 2
            17    6   9 1
///
ENTRY       C04039                      Compound
NAME        2,3-Dihydroxy-3-methylbutanoate;
            2,3-Dihydroxy-isovalerate;
            2,3-Dihydroxy-isovaleric acid
FORMULA     C5H10O4
MASS        134.0579
REACTION    R01209 R03051
PATHWAY     ko00770  Pantothenate and CoA biosynthesis
ENZYME      1.1.1.86        4.2.1.9
DBLINKS     PubChem: 6741
            ChEBI: 15689
            KNApSAcK: C00019678
            3DMET: B00667
            NIKKAJI: J2.316.717D
ATOM        9
            1   C1c C    18.4699  -15.1134
            2   C1d C    17.2618  -14.4128
            3   C6a C    19.6782  -14.4128
            4   O1a O    18.4699  -16.5081
            5   C1a C    16.0470  -15.1134
            6   C1a C    16.0406  -13.7059
            7   O1a O    17.2618  -13.0118
            8   O6a O    20.8865  -15.1134
            9   O6a O    19.6782  -13.0118
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
///
ENTRY       C04042                      Compound
NAME        20alpha-Hydroxy-4-pregnen-3-one;
            20alpha-Hydroxypregn-4-en-3-one;
            20alpha-Hydroxyprogesterone
FORMULA     C21H32O2
MASS        316.2402
REACTION    R02207 R02209
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.149
DBLINKS     CAS: 145-14-2
            PubChem: 6743
            ChEBI: 28453
            3DMET: B04922
            NIKKAJI: J6.126C
ATOM        23
            1   C1y C    18.3581  -15.4960
            2   C1y C    19.5329  -16.1753
            3   C1z C    17.1891  -16.1813
            4   C1x C    18.3459  -14.1375
            5   C1y C    20.7141  -15.4837
            6   C1x C    19.5391  -17.5338
            7   C2y C    17.1891  -17.5276
            8   C1x C    16.0204  -15.5204
            9   C1a C    16.8384  -14.7093
            10  C1x C    19.5269  -13.4459
            11  C1z C    20.7202  -14.1252
            12  C1x C    23.0762  -15.4960
            13  C1x C    18.3641  -18.2069
            14  C2x C    16.0204  -18.2069
            15  C1x C    14.8700  -16.1813
            16  C1y C    21.9012  -13.4398
            17  C1a C    20.4422  -12.7238
            18  C1x C    23.0762  -14.1312
            19  C5x C    14.8700  -17.5276
            20  C1c C    21.9074  -12.1119
            21  O5x O    13.7133  -18.1886
            22  C1a C    20.7569  -11.4387
            23  O1a O    23.0577  -11.4510
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 1 #Down
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 1
///
ENTRY       C04043                      Compound
NAME        3,4-Dihydroxyphenylacetaldehyde;
            Protocatechuatealdehyde
FORMULA     C8H8O3
MASS        152.0473
REACTION    R03300 R03302 R04084 R04300
PATHWAY     ko00350  Tyrosine metabolism
            ko00950  Isoquinoline alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.5         1.2.1.29        1.4.3.4         1.4.3.21
            1.4.99.4        4.2.1.78
DBLINKS     PubChem: 6744
            3DMET: B00668
            NIKKAJI: J466.586D
ATOM        11
            1   C8y C    26.2952  -19.2200
            2   C8x C    25.0733  -18.5355
            3   C8x C    26.3190  -20.6294
            4   C1b C    27.4860  -18.5073
            5   C8y C    23.8671  -19.2723
            6   C8x C    25.1317  -21.3474
            7   C4a C    28.7015  -19.1810
            8   C8y C    23.8929  -20.6727
            9   O1a O    22.6516  -18.5986
            10  O4a O    28.7241  -20.5760
            11  O1a O    22.7090  -21.3963
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 1
///
ENTRY       C04044                      Compound
NAME        3-(2,3-Dihydroxyphenyl)propanoate;
            2,3-Dihydroxyphenylpropanoate
FORMULA     C9H10O4
MASS        182.0579
REACTION    R03369 R04376 R06784 R06786
PATHWAY     ko00360  Phenylalanine metabolism
ENZYME      1.3.1.-         1.13.11.16      1.14.13.4       1.14.13.-
DBLINKS     PubChem: 6745
            ChEBI: 18136 46951
            3DMET: B00669
            NIKKAJI: J1.551.212A
ATOM        13
            1   C8y C    17.8468  -14.7491
            2   C8y C    16.6431  -15.4442
            3   C8x C    17.8468  -13.3460
            4   C1b C    19.0633  -15.4508
            5   C8y C    15.4266  -14.7491
            6   O1a O    16.6431  -16.9810
            7   C8x C    16.6367  -12.6380
            8   C1b C    20.2734  -14.7491
            9   C8x C    15.4266  -13.3523
            10  O1a O    14.2165  -15.4571
            11  C6a C    21.4835  -15.4508
            12  O6a O    21.4835  -16.9874
            13  O6a O    22.7000  -14.7491
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12   11  13 2
            13    7   9 1
///
ENTRY       C04045                      Compound
NAME        3-(3,4-Dihydroxyphenyl)pyruvate;
            3,4-Dihydroxyphenylpyruvate
FORMULA     C9H8O5
MASS        196.0372
REACTION    R02077 R03373 R08920
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      1.1.1.237       1.13.12.15      2.6.1.49
DBLINKS     PubChem: 6746
            3DMET: B00670
            NIKKAJI: J506.232B
ATOM        14
            1   C8y C    15.3779  -14.8109
            2   C8y C    15.3779  -13.4087
            3   C8x C    16.5935  -15.5055
            4   O1a O    14.1686  -15.5184
            5   C8x C    16.5935  -12.7010
            6   O1a O    14.1621  -12.7139
            7   C8y C    17.7962  -14.8109
            8   C8x C    17.7962  -13.4087
            9   C1b C    19.0119  -15.5119
            10  C5a C    20.2211  -14.8109
            11  C6a C    21.4367  -15.5119
            12  O5a O    20.2211  -13.4087
            13  O6a O    21.4304  -16.9077
            14  O6a O    22.6460  -14.8044
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     5   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 2
            14    7   8 1
///
ENTRY       C04046                      Compound
NAME        3-D-Glucosyl-1,2-diacylglycerol;
            1,2-Diacyl-3-beta-D-glucosyl-sn-glycerol;
            Monoglucosyldiglyceride;
            Monoglucosyl-diacylglycerol;
            Glcbeta1->3acyl2Gro
FORMULA     C11H16O10R2
REMARK
REACTION    R02689 R04377
PATHWAY     ko00561  Glycerolipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.1.157       2.4.1.-
DBLINKS     PubChem: 6747
            LIPIDMAPS: LMGL0501AB00
ATOM        23
            1   C1y C    21.7228  -20.6796
            2   O2x O    20.5203  -19.9734
            3   C1y C    21.7286  -22.0688
            4   O2a O    22.9368  -19.9792
            5   C1y C    19.3121  -20.6739
            6   C1y C    20.5203  -22.7692
            7   O1a O    22.9368  -22.7634
            8   C1b C    22.9368  -18.5783
            9   C1y C    19.3121  -22.0688
            10  C1b C    18.0981  -19.9734
            11  O1a O    20.5203  -24.1641
            12  C1c C    24.1509  -17.8722
            13  O1a O    18.0981  -22.7692
            14  O1a O    16.8899  -20.6739
            15  C1b C    24.1509  -16.4656
            16  O7a O    25.3649  -18.5783
            17  O7a O    25.3649  -15.7651
            18  C7a C    25.3649  -19.9792
            19  C7a C    26.5848  -16.4656
            20  O6a O    24.1509  -20.6796
            21  R   R    26.5848  -20.6796
            22  O6a O    26.5848  -17.8722
            23  R   R    27.7988  -15.7651
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22   19  23 1
            23    6   9 1
///
ENTRY       C04047                      Compound
NAME        3-Hydroxy-2-methylpropanoyl-CoA;
            3-Hydroxy-2-methylpropionyl-CoA;
            3-Hydroxyisobutyryl-CoA;
            3-Hydroxyisobutyryl coenzyme A
FORMULA     C25H42N7O18P3S
MASS        853.152
REACTION    R03352
ENZYME      3.1.2.4
DBLINKS     PubChem: 6748
            ChEBI: 15481
            NIKKAJI: J2.745.932C
ATOM        54
            1   N4y N     0.6448    2.7828
            2   C1y C     0.3345    1.4793
            3   C8y C    -0.6655    2.7828
            4   C8x C     0.6483    3.5414
            5   C1y C     0.1069    0.7759
            6   O2x O    -0.2862    1.9276
            7   C8y C    -0.6655    3.5414
            8   N5x N    -1.3241    2.4000
            9   N5x N    -0.0103    3.9241
            10  C1y C    -0.6586    0.7759
            11  O1a O     0.5483    0.1690
            12  C1y C    -0.8966    1.4931
            13  C8y C    -1.3241    3.9172
            14  C8x C    -1.9724    2.7828
            15  O2b O    -1.0414    0.2379
            16  C1b C    -1.6000    1.7138
            17  N5x N    -1.9724    3.5414
            18  N1a N    -1.3241    4.6655
            19  P1b P    -1.8414    0.2448
            20  O2b O    -2.6241    1.2276
            21  O1c O    -1.7828    0.9552
            22  O1c O    -2.5724    0.2241
            23  O1c O    -1.8448   -0.5103
            24  P1b P    -3.8207    1.2138
            25  O2c O    -3.8207   -0.3724
            26  O1c O    -3.8138    1.9724
            27  O1c O    -4.5759    1.2276
            28  P1b P    -3.8172   -1.9035
            29  O2b O    -3.0345   -1.8862
            30  O1c O    -3.8310   -2.7897
            31  O1c O    -4.5690   -1.8897
            32  C1b C    -2.3897   -1.5138
            33  C1d C    -1.7379   -1.8897
            34  C1c C    -0.8241   -1.5069
            35  C1a C    -1.7276   -2.5552
            36  C1a C    -1.7276   -1.0862
            37  C5a C    -0.1724   -1.8793
            38  O1a O    -0.8241   -0.7552
            39  N1b N     0.4759   -1.5069
            40  O5a O    -0.1724   -2.6310
            41  C1b C     1.1241   -1.8793
            42  C1b C     1.7759   -1.5035
            43  C5a C     2.4241   -1.8793
            44  N1b N     3.0724   -1.5035
            45  O5a O     2.4241   -2.6310
            46  C1b C     3.7241   -1.8793
            47  C1b C     4.3724   -1.5035
            48  S2a S     5.0207   -1.8828
            49  C5a C     5.6690   -1.5069
            50  C1c C     6.3207   -1.8828
            51  O5a O     5.6690   -0.7586
            52  C1b C     6.9690   -1.5069
            53  C1a C     6.3207   -2.6345
            54  O1a O     7.6172   -1.8828
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54    7   9 1
            55   10  12 1
            56   14  17 1
///
ENTRY       C04049                      Compound
NAME        4-Hydroxy-4-methyl-2-oxoadipate
FORMULA     C7H10O6
MASS        190.0477
DBLINKS     PubChem: 6750
            NIKKAJI: J2.745.933A
ATOM        13
            1   C1d C    17.8353  -15.1523
            2   C1b C    19.0353  -14.4565
            3   C1b C    16.6289  -14.4565
            4   C1a C    17.8225  -13.6141
            5   O1a O    17.8353  -16.5375
            6   C5a C    20.2354  -15.1523
            7   C6a C    15.4289  -15.1523
            8   C6a C    21.4417  -14.4565
            9   O5a O    20.2354  -16.5375
            10  O6a O    14.2288  -14.4565
            11  O6a O    15.3653  -16.5375
            12  O6a O    22.6418  -15.1523
            13  O6a O    21.4354  -13.0715
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12    8  13 2
///
ENTRY       C04050                      Compound
NAME        4-Hydroxyaminoquinoline N-oxide
FORMULA     C9H8N2O2
MASS        176.0586
REACTION    R04228 R04229
ENZYME      1.7.1.9
DBLINKS     CAS: 4637-56-3
            PubChem: 6751
            ChEBI: 28469
            NIKKAJI: J2.218G
ATOM        13
            1   C8y C    -0.2241   -0.2552
            2   C8y C    -0.2207    0.5759
            3   C8y C     0.4931   -0.6690
            4   C8x C    -0.9345   -0.6655
            5   N5y N     0.5000    0.9897 #+
            6   C8x C    -0.9345    0.9931
            7   C8x C     1.2138   -0.2621
            8   N1b N     0.4897   -1.4966
            9   C8x C    -1.6552   -0.2552
            10  C8x C     1.2172    0.5690
            11  O3a O     0.5034    1.8138 #-
            12  C8x C    -1.6552    0.5759
            13  O1b O     1.2034   -1.9103
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13    7  10 1
            14    9  12 1
///
ENTRY       C04051                      Compound
NAME        5-Amino-4-imidazolecarboxyamide
FORMULA     C4H6N4O
MASS        126.0542
REACTION    R04378
PATHWAY     ko00230  Purine metabolism
ENZYME      2.4.2.7
DBLINKS     PubChem: 6752
            PDB-CCD: 5AC
            3DMET: B00671
            NIKKAJI: J37.792I
ATOM        9
            1   C8y C    18.3908  -14.6654
            2   C8y C    18.3908  -13.3682
            3   C5a C    17.4744  -15.5756
            4   N5x N    20.6279  -14.6654
            5   N4x N    19.5034  -12.7137
            6   N1a N    17.2663  -12.7256
            7   N1a N    16.2249  -15.2366
            8   O5a O    17.8136  -16.8253
            9   C8x C    20.6279  -13.3682
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5   9 1
///
ENTRY       C04052                      Compound
NAME        5-Carboxy-2-oxohept-3-enedioate;
            5-Oxopent-3-ene-1,2,5-tricarboxylate
FORMULA     C8H8O7
MASS        216.027
REACTION    R04133 R04379 R04380
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      4.1.1.68        5.3.3.10
DBLINKS     PubChem: 6753
            ChEBI: 15924
            3DMET: B04923
            NIKKAJI: J2.378.574I
ATOM        15
            1   C1c C    24.5043  -21.7488
            2   C2b C    25.7156  -21.0466
            3   C1b C    23.2872  -21.0525
            4   C6a C    24.5043  -23.1472
            5   C2b C    26.9326  -21.7430
            6   C6a C    22.0761  -21.7547
            7   O6a O    23.2931  -23.8493
            8   O6a O    25.7156  -23.8493
            9   C5a C    26.9386  -23.1414
            10  O6a O    20.8648  -21.0583
            11  O6a O    22.0818  -23.1531
            12  C6a C    26.9268  -24.5398
            13  O5a O    28.1556  -23.8376
            14  O6a O    28.1381  -25.2479
            15  O6a O    25.7097  -25.2303
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2
            13   12  14 1
            14   12  15 2
///
ENTRY       C04053                      Compound
NAME        5-Dehydro-4-deoxy-D-glucuronate;
            4-Deoxy-L-threo-5-hexosulose uronate
FORMULA     C6H8O6
MASS        176.0321
REACTION    R00064 R04382 R04383 R06249 R06252
PATHWAY     ko00040  Pentose and glucuronate interconversions
ENZYME      4.2.2.6         5.3.1.17
DBLINKS     PubChem: 6754
            ChEBI: 17117 17782
            3DMET: B04924
            NIKKAJI: J2.745.978A
ATOM        12
            1   C1c C    16.3616  -14.6539
            2   C1c C    16.3616  -13.8230
            3   C1b C    16.5893  -15.5082
            4   O1a O    15.5384  -14.6539
            5   C4a C    16.3616  -12.9997
            6   C5a C    16.3616  -16.3039
            7   O4a O    17.0766  -12.5863
            8   C6a C    16.3616  -17.1272
            9   O5a O    15.5384  -16.3039
            10  O6a O    15.6467  -17.5405
            11  O1a O    17.1833  -13.8208
            12  O6a O    17.0767  -17.5383
BOND        11
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     3   6 1
            5     5   7 2
            6     6   8 1
            7     6   9 2
            8     8  10 1
            9     2  11 1
            10    1   2 1
            11    8  12 2
///
ENTRY       C04054                      Compound
NAME        5-Hydroxybenzimidazolylcob(I)amide
FORMULA     C60H85CoN13O15P
MASS        1317.5358
REACTION    R04384
ENZYME      2.1.1.90
DBLINKS     PubChem: 6755
            ChEBI: 17679
            PDB-CCD: HCB
ATOM        90
            1   Z   Co   23.0566  -15.4147
            2   N2x N    21.7276  -14.1535
            3   N1y N    21.7276  -16.8112
            4   N2x N    24.4304  -14.1985
            5   N2x N    24.4004  -16.7811
            6   N5x N    25.1704  -25.5382
            7   C1z C    20.5041  -14.3485
            8   C2y C    21.9454  -12.9373
            9   C1y C    20.5041  -16.6309
            10  C2y C    21.9303  -18.0348
            11  C2y C    24.1676  -12.9747
            12  C2y C    25.6766  -14.3111
            13  C2y C    24.1827  -17.9897
            14  C2y C    25.6466  -16.6159
            15  C8y C    26.3341  -25.9061
            16  C8x C    24.4571  -26.5293
            17  C1z C    19.9408  -13.2299
            18  C1a C    19.2877  -14.6790
            19  C1y C    20.8343  -12.3590
            20  C2y C    23.0640  -12.5169
            21  C1y C    19.9408  -17.7345
            22  C1z C    20.8343  -18.6130
            23  C2y C    23.0640  -18.4702
            24  C1z C    25.2488  -12.3590
            25  C1y C    26.1722  -13.1774
            26  C2x C    26.1347  -15.4598
            27  C1y C    25.2638  -18.5830
            28  C1z C    26.1722  -17.7345
            29  C8y C    26.3265  -27.1299
            30  C8x C    27.3852  -25.3055
            31  N4y N    25.1704  -27.5127
            32  C1b C    17.0922  -13.2225
            33  C1a C    19.6105  -12.0213
            34  C1b C    20.8568  -11.1204
            35  C1a C    23.0566  -11.2630
            36  C1b C    18.6045  -17.8621
            37  C1b C    20.4693  -20.8242
            38  C1a C    21.7331  -21.3707
            39  C1a C    23.0566  -19.7090
            40  C1b C    25.2412  -11.1054
            41  C1a C    23.8374  -10.0064
            42  C1b C    27.4184  -13.1700
            43  C1b C    25.3914  -19.8216
            44  C1a C    27.3733  -17.4193
            45  C1a C    26.6300  -18.9056
            46  C8x C    27.3852  -27.7380
            47  C8y C    28.4438  -25.9061
            48  C1y C    19.5786  -29.6958
            49  C5a C    16.4841  -12.1489
            50  C1b C    19.7908  -10.4973
            51  C5a C    18.1690  -19.0108
            52  C1b C    19.2481  -21.1673
            53  C5a C    26.3148  -10.4823
            54  C1b C    28.0191  -12.0888
            55  C1b C    26.5175  -20.3321
            56  C8x C    28.4438  -27.1299
            57  O1a O    29.5023  -25.3055
            58  C1y C    19.2107  -28.5247
            59  O2x O    18.5199  -30.2965
            60  N1a N    15.2453  -12.1339
            61  O5a O    17.1072  -11.0827
            62  C5a C    19.8058   -9.2511
            63  N1a N    16.9454  -19.2135
            64  O5a O    18.9500  -19.9568
            65  C5a C    19.2407  -22.4136
            66  N1a N    26.3074   -9.2361
            67  O5a O    27.3960  -11.0978
            68  C5a C    29.2653  -12.0814
            69  C5a C    26.6377  -21.5633
            70  C1y C    17.9795  -28.5097
            71  O1a O    19.9389  -27.5487
            72  C1y C    17.6041  -29.6658
            73  N1a N    18.7323   -8.6277
            74  O5a O    20.8868   -8.6428
            75  N1b N    18.1671  -23.0367
            76  O5a O    20.2993  -23.0443
            77  N1a N    29.8810  -11.0002
            78  O5a O    29.8958  -13.1624
            79  N1a N    25.6242  -22.2766
            80  O5a O    27.7787  -22.0815
            81  O2b O    17.2736  -27.5112
            82  C1b C    16.3503  -30.0862
            83  C1b C    18.1671  -24.3206
            84  P1b P    15.9148  -26.9106
            85  O1a O    16.0951  -31.3775
            86  C1c C    17.0485  -24.9661
            87  O2b O    17.0559  -26.2500
            88  O1c O    14.7738  -26.2500
            89  O1c O    14.9839  -27.8415
            90  C1a C    15.9449  -24.3206
BOND        97
            1     1   3 1
            2     2   7 1
            3     2   8 2
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     4  12 2
            8     5  13 2
            9     5  14 1
            10    6  15 1
            11    6  16 2
            12    7  17 1
            13    7  18 1 #Down
            14    8  19 1
            15    8  20 1
            16    9  21 1
            17   10  22 1
            18   10  23 2
            19   11  24 1
            20   12  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 1
            24   15  29 2
            25   15  30 1
            26   16  31 1
            27   17  32 1 #Up
            28   17  33 1 #Down
            29   19  34 1 #Down
            30   20  35 1
            31   21  36 1 #Up
            32   22  37 1 #Down
            33   22  38 1 #Up
            34   23  39 1
            35   24  40 1 #Up
            36   24  41 1 #Down
            37   25  42 1 #Down
            38   27  43 1 #Down
            39   28  44 1
            40   28  45 1
            41   29  46 1
            42   30  47 2
            43   48  31 1 #Up
            44   32  49 1
            45   34  50 1
            46   36  51 1
            47   37  52 1
            48   40  53 1
            49   42  54 1
            50   43  55 1
            51   46  56 2
            52   47  57 1
            53   48  58 1
            54   48  59 1
            55   49  60 1
            56   49  61 2
            57   50  62 1
            58   51  63 1
            59   51  64 2
            60   52  65 1
            61   53  66 1
            62   53  67 2
            63   54  68 1
            64   55  69 1
            65   58  70 1
            66   58  71 1 #Up
            67   72  59 1
            68   62  73 1
            69   62  74 2
            70   65  75 1
            71   65  76 2
            72   68  77 1
            73   68  78 2
            74   69  79 1
            75   69  80 2
            76   70  81 1 #Up
            77   72  82 1 #Down
            78   75  83 1
            79   81  84 1
            80   82  85 1
            81   83  86 1
            82   84  87 1
            83   84  88 1
            84   84  89 2
            85   86  90 1
            86    7   9 1
            87   11  20 2
            88   13  23 1
            89   14  26 2
            90   17  19 1
            91   21  22 1
            92   24  25 1
            93   27  28 1
            94   29  31 1
            95   47  56 1
            96   70  72 1
            97   86  87 1
///
ENTRY       C04056                      Compound
NAME        9-cis,11-trans-Octadecadienoate;
            (9Z,11E)-Octadecadienoic acid
FORMULA     C18H32O2
MASS        280.2402
REMARK
REACTION    R03627
PATHWAY     ko00591  Linoleic acid metabolism
ENZYME      5.2.1.5
DBLINKS     PubChem: 6756
            ChEBI: 32798
            LIPIDMAPS: LMFA01030118
            LipidBank: DFA0156
            3DMET: B00672
            NIKKAJI: J604.211B
ATOM        20
            1   C1b C    23.3222  -22.3789
            2   C1b C    22.1062  -23.0609
            3   C1b C    24.5318  -23.0801
            4   C2b C    22.1062  -24.4635
            5   C1b C    25.7478  -22.3789
            6   C2b C    23.3158  -25.1649
            7   C1b C    26.9575  -23.0801
            8   C2b C    24.5382  -24.4571
            9   C1b C    28.1735  -22.3789
            10  C2b C    25.7350  -25.1777
            11  C1b C    29.3831  -23.0801
            12  C1b C    26.9575  -24.5021
            13  C6a C    30.5928  -22.3789
            14  C1b C    28.1543  -25.2227
            15  O6a O    31.8088  -23.0801
            16  O6a O    30.5928  -20.9827
            17  C1b C    29.3831  -24.5471
            18  C1b C    30.5799  -25.2677
            19  C1b C    31.8022  -24.5922
            20  C1a C    33.0055  -25.3192
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C04058                      Compound
NAME        Bis(5'-adenosyl) pentaphosphate;
            P1,P5-Bis(5'-adenosyl) pentaphosphate
FORMULA     C20H29N10O22P5
MASS        916.0146
DBLINKS     PubChem: 6757
            ChEBI: 28898
            PDB-CCD: AP5
            NIKKAJI: J278.253G
ATOM        57
            1   N4y N    -5.7724    0.6517
            2   C8y C    -5.1310    0.8448
            3   C1y C    -5.3965   -0.3379
            4   C8x C    -6.1414    1.1828
            5   C8y C    -5.1379    1.4828
            6   N5x N    -4.5897    0.4966
            7   O2x O    -4.8552    0.0241
            8   C1y C    -5.2138   -0.9655
            9   N5x N    -5.7517    1.6897
            10  C8y C    -4.5690    1.8035
            11  C8x C    -4.0172    0.8069
            12  C1y C    -4.3448   -0.3793
            13  C1y C    -4.5690   -0.9828
            14  O1a O    -5.6966   -1.6586
            15  N5x N    -4.0069    1.4621
            16  N1a N    -4.5586    2.5345
            17  C1b C    -3.7207   -0.2034
            18  O1a O    -4.1621   -1.5793
            19  O2b O    -3.2586   -0.6552
            20  P1b P    -2.6103   -0.6552
            21  O2c O    -1.9379   -0.6552
            22  O1c O    -2.6103   -0.0069
            23  O1c O    -2.6345   -1.3035
            24  P1b P    -1.2897   -0.6552
            25  O2c O    -0.6414   -0.6552
            26  O1c O    -1.2897   -0.0069
            27  O1c O    -1.2897   -1.3035
            28  P1b P     0.0069   -0.6552
            29  O2c O     0.6552   -0.6552
            30  O1c O     0.0069   -0.0069
            31  O1c O     0.0069   -1.3035
            32  P1b P     1.3035   -0.6552
            33  O2c O     1.9517   -0.6552
            34  O1c O     1.3035   -0.0069
            35  O1c O     1.3035   -1.3035
            36  P1b P     2.6034   -0.6552
            37  O2b O     3.2517   -0.6552
            38  O1c O     2.6034   -0.0069
            39  O1c O     2.6034   -1.3035
            40  C1b C     3.7172   -0.2034
            41  C1y C     4.3414   -0.3793
            42  O2x O     4.8517    0.0241
            43  C1y C     4.5621   -0.9828
            44  C1y C     5.3897   -0.3379
            45  C1y C     5.2103   -0.9655
            46  O1a O     4.1586   -1.5793
            47  N4y N     5.7690    0.6517
            48  O1a O     5.6897   -1.6586
            49  C8y C     5.1483    0.8483
            50  C8x C     6.1345    1.1828
            51  C8y C     5.1345    1.4828
            52  N5x N     4.5862    0.4966
            53  N5x N     5.7448    1.6897
            54  C8y C     4.5621    1.8035
            55  C8x C     4.0103    0.8069
            56  N5x N     4.0034    1.4621
            57  N1a N     4.5690    2.5310
BOND        62
            1     1   2 1
            2     3   1 1 #Down
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   13  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   36  37 1
            37   36  38 1
            38   36  39 2
            39   37  40 1
            40   41  40 1 #Up
            41   41  42 1
            42   41  43 1
            43   42  44 1
            44   43  45 1
            45   43  46 1 #Down
            46   44  47 1 #Up
            47   45  48 1 #Down
            48   47  49 1
            49   47  50 1
            50   49  51 2
            51   49  52 1
            52   50  53 2
            53   51  54 1
            54   52  55 2
            55   54  56 2
            56   54  57 1
            57    5   9 1
            58   11  15 1
            59   12  13 1
            60   44  45 1
            61   51  53 1
            62   55  56 1
///
ENTRY       C04061                      Compound
NAME        Cytochrome c N6-methyl-L-lysine
FORMULA     C8H15N3O2R2
REACTION    R04145
ENZYME      2.1.1.59
DBLINKS     PubChem: 6758
ATOM        15
            1   C1c C    25.3452  -22.0389
            2   C5a C    24.1347  -22.7406
            3   N1b N    25.3452  -20.6413
            4   C1b C    26.5555  -22.7406
            5   N1b N    22.9182  -22.0389
            6   O5a O    24.1347  -24.1383
            7   C5a C    24.1347  -19.9396
            8   C1b C    27.7660  -22.0389
            9   R   R    21.7077  -22.7406
            10  O5a O    22.9182  -20.6413
            11  R   R    24.1347  -18.5419
            12  C1b C    28.9765  -22.7406
            13  C1b C    30.1929  -22.0389
            14  N1b N    31.4033  -22.7406
            15  C1a C    32.6158  -22.0406
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
///
ENTRY       C04062                      Compound
NAME        D-myo-Inositol 1,3-bisphosphate;
            1D-myo-Inositol 1,3-bisphosphate;
            myo-Inositol 1,3-bisphosphate;
            Inositol 1,3-bisphosphate
FORMULA     C6H14O12P2
MASS        339.996
REACTION    R03330
PATHWAY     ko00562  Inositol phosphate metabolism
            ko04070  Phosphatidylinositol signaling system
ENZYME      3.1.3.64
DBLINKS     CAS: 103597-56-4
            PubChem: 6759
            ChEBI: 18225
            PDB-CCD: ITP
            3DMET: B01713
            NIKKAJI: J447.870C
ATOM        20
            1   P1b P    19.3809  -20.0098
            2   O2b O    19.3681  -18.6229
            3   O1c O    20.7869  -20.0098
            4   O1c O    17.9940  -20.0033
            5   O1c O    19.3809  -21.4030
            6   C1y C    19.3744  -17.2360
            7   C1y C    18.1665  -16.5267
            8   C1y C    20.5952  -16.5267
            9   C1y C    18.1665  -15.1207
            10  O1a O    16.9650  -17.2169
            11  C1y C    20.5952  -15.1207
            12  O1a O    21.7903  -17.2169
            13  C1y C    19.3744  -14.4241
            14  O2b O    16.9650  -14.4368
            15  O1a O    21.8926  -14.3538
            16  O1a O    19.3681  -13.0372
            17  P1b P    15.5590  -14.4368
            18  O1c O    14.1721  -14.4304
            19  O1c O    15.5462  -13.0436
            20  O1c O    15.5527  -15.8237
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1 #Up
            15   13  16 1 #Down
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   11  13 1
///
ENTRY       C04063                      Compound
NAME        D-myo-Inositol 3,4-bisphosphate;
            1D-myo-Inositol 3,4-bisphosphate;
            Inositol 3,4-bisphosphate
FORMULA     C6H14O12P2
MASS        339.996
REACTION    R03427 R04372
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
ENZYME      3.1.3.57        3.1.3.66
DBLINKS     PubChem: 6760
            ChEBI: 28858
            3DMET: B01714
            NIKKAJI: J709.339J
ATOM        20
            1   P1b P    20.3945  -17.2272
            2   O2b O    19.0081  -17.2144
            3   O1c O    21.8001  -17.2272
            4   O1c O    20.3818  -15.8344
            5   O1c O    20.3945  -18.6136
            6   C1y C    17.8069  -16.5309
            7   C1y C    16.5866  -17.2399
            8   C1y C    17.8069  -15.1253
            9   C1y C    15.3854  -16.5309
            10  O2b O    16.5866  -18.6201
            11  C1y C    16.5866  -14.4288
            12  O1a O    19.1103  -14.3586
            13  C1y C    15.3854  -15.1253
            14  O1a O    14.1779  -17.2209
            15  P1b P    16.5994  -20.0129
            16  O1a O    16.5866  -13.0423
            17  O1a O    14.1844  -14.4288
            18  O1c O    18.0049  -20.0129
            19  O1c O    15.2066  -20.0064
            20  O1c O    16.5931  -21.3994
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   11  16 1 #Down
            16   13  17 1 #Up
            17   15  18 1
            18   15  19 1
            19   15  20 2
            20   11  13 1
///
ENTRY       C04064                      Compound
NAME        D-myo-Inositol 4,5-bisphosphate
FORMULA     C6H14O12P2
MASS        339.996
DBLINKS     PubChem: 6761
            ChEBI: 18156
            PDB-CCD: IP2
            NIKKAJI: J366.479A
ATOM        20
            1   P1b P    20.4489  -15.3944
            2   O2b O    19.0972  -15.3881
            3   O1c O    21.8196  -15.3944
            4   O1c O    20.4364  -14.0364
            5   O1c O    20.4427  -16.7463
            6   C1y C    17.7140  -17.0639
            7   C1y C    17.7140  -18.4344
            8   C1y C    16.5242  -16.3850
            9   C1y C    16.5242  -19.1260
            10  O2b O    18.8791  -19.3110
            11  C1y C    15.3530  -17.0639
            12  O1a O    16.5242  -15.0331
            13  C1y C    15.3530  -18.4344
            14  O1a O    16.5180  -20.4715
            15  P1b P    20.2371  -19.3235
            16  O1a O    14.1756  -16.3850
            17  O1a O    14.1756  -19.1073
            18  O1c O    21.6076  -19.3235
            19  O1c O    20.2247  -17.9655
            20  O1c O    20.2308  -20.6754
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   11  16 1 #Up
            16   13  17 1 #Up
            17   15  18 1
            18   15  19 1
            19   15  20 2
            20   11  13 1
///
ENTRY       C04067                      Compound
NAME        Diethyl 2-methyl-3-oxosuccinate;
            Diethyl oxalpropionate
FORMULA     C9H14O5
MASS        202.0841
REACTION    R04387
ENZYME      1.1.1.229
DBLINKS     CAS: 759-65-9
            PubChem: 6762
            ChEBI: 16879
            3DMET: B00673
            NIKKAJI: J26.314A
ATOM        14
            1   C1c C    18.5949  -16.8725
            2   C5a C    17.3851  -17.5675
            3   C7a C    19.8113  -17.5675
            4   C1a C    18.5949  -15.4696
            5   C7a C    16.1687  -16.8725
            6   O5a O    17.3851  -18.9704
            7   O7a O    19.8047  -18.9704
            8   O6a O    21.0210  -16.8660
            9   O7a O    16.1753  -15.4696
            10  O6a O    14.9590  -17.5740
            11  C1b C    18.5885  -19.6653
            12  C1b C    17.3915  -14.7747
            13  C1a C    18.6520  -21.0619
            14  C1a C    17.3280  -13.3781
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
///
ENTRY       C04068                      Compound
NAME        Flavonol 3-O-D-xylosylglucoside
FORMULA     C26H28O12
MASS        532.1581
COMMENT     generic compound in reaction hierarchy
DBLINKS     PubChem: 6763
            ChEBI: 27687
            NIKKAJI: J2.746.058E
ATOM        38
            1   C8y C    25.1364  -18.9888
            2   C8y C    25.1364  -20.4548
            3   C8y C    26.3930  -18.2908
            4   O2x O    23.9497  -18.2210
            5   C8y C    23.9497  -21.0830
            6   O2a O    26.3231  -21.0830
            7   C8x C    26.3231  -16.8947
            8   C8x C    27.5797  -18.9190
            9   C8y C    22.6932  -18.9888
            10  C8y C    22.6932  -20.3850
            11  O5x O    23.9497  -22.4093
            12  C1y C    27.5797  -21.7811
            13  C8x C    27.5797  -16.1268
            14  C8x C    28.7664  -18.2210
            15  C8x C    21.5065  -18.2908
            16  C8x C    21.5065  -21.0830
            17  O2x O    28.7664  -21.0830
            18  C1y C    27.5797  -23.1772
            19  C8x C    28.7664  -16.8249
            20  C8x C    20.2500  -18.9888
            21  C8x C    20.2500  -20.3850
            22  C1y C    29.9531  -21.7811
            23  C1y C    28.7664  -23.8753
            24  O1a O    26.3231  -23.8753
            25  C1y C    29.9531  -23.1772
            26  C1b C    31.2096  -21.0830
            27  O1a O    28.7664  -25.2714
            28  O1a O    31.2096  -23.8753
            29  O2a O    32.2567  -21.9905
            30  C1y C    33.4434  -22.6886
            31  C1y C    33.4434  -24.0847
            32  O2x O    34.6999  -21.9905
            33  C1y C    34.6999  -24.7828
            34  O1a O    32.2567  -24.7828
            35  C1x C    35.8866  -22.6886
            36  C1y C    35.8866  -24.0847
            37  O1a O    34.6999  -26.1789
            38  O1a O    37.0733  -24.7828
BOND        42
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11   12   6 1 #Down
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1 #Down
            27   25  28 1 #Up
            28   26  29 1
            29   30  29 1 #Down
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   33  36 1
            36   33  37 1 #Down
            37   36  38 1 #Up
            38    9  10 2
            39   14  19 1
            40   20  21 1
            41   23  25 1
            42   35  36 1
///
ENTRY       C04069                      Compound
NAME        Flavonol 3-O-D-xylosylglycoside;
            Flavonol 3-O-[D-xylosyl-(1->2)-beta-D-glycoside];
            Flavonol 3-[beta-D-xylosyl-(1->2)-beta-D-glycoside]
FORMULA     C26H28O12
MASS        532.1581
COMMENT     generic compound in reaction hierarchy
            xylosylglucoside or xylosylgalactoside
REACTION    R03268
ENZYME      2.4.2.35
DBLINKS     PubChem: 6764
            ChEBI: 16658
ATOM        38
            1   O2x O    25.3152  -23.0731
            2   C1y C    25.3152  -24.4711
            3   C1y C    26.5289  -25.1700
            4   C1y C    27.7354  -24.4711
            5   C1y C    27.7354  -23.0731
            6   C1y C    26.5289  -22.3741
            7   O2a O    28.9466  -22.3751
            8   C1y C    30.1568  -23.0749
            9   O2x O    30.1502  -24.4709
            10  C1x C    31.3605  -25.1709
            11  C1y C    32.5716  -24.4728
            12  C1y C    32.5725  -23.0748
            13  C1y C    31.3625  -22.3750
            14  C1b C    24.1049  -25.1707
            15  O1a O    24.1056  -26.5688
            16  O1a O    26.5307  -26.5681
            17  O1a O    28.8768  -25.4488
            18  O2a O    26.5307  -20.9761
            19  O1a O    31.3613  -20.9769
            20  O1a O    33.7839  -22.3767
            21  O1a O    33.7819  -25.1726
            22  C8x C    20.4876  -18.8638
            23  C8x C    20.4876  -20.2617
            24  C8x C    21.7010  -20.9607
            25  C8x C    21.7010  -18.1647
            26  C8y C    22.9077  -18.8638
            27  C8y C    22.9016  -20.2617
            28  C8y C    24.1092  -20.9658
            29  C8y C    25.3230  -20.2721
            30  C8y C    25.3289  -18.8741
            31  O2x O    24.1212  -18.1700
            32  C8y C    26.5425  -18.1804
            33  C8x C    27.7466  -18.8876
            34  C8x C    28.9603  -18.1939
            35  C8x C    28.9663  -16.7959
            36  C8x C    27.7586  -16.0919
            37  C8x C    26.5449  -16.7855
            38  O5x O    24.1032  -22.3638
BOND        42
            1     5   6 1
            2    11  21 1 #Down
            3     6   1 1
            4     8   9 1
            5     9  10 1
            6    10  11 1
            7    22  23 2
            8    23  24 1
            9    24  27 2
            10   26  25 2
            11   25  22 1
            12   11  12 1
            13   12  13 1
            14   13   8 1
            15    2  14 1 #Up
            16    5   7 1 #Down
            17   26  27 1
            18   27  28 1
            19   28  29 1
            20   29  30 2
            21   30  31 1
            22   31  26 1
            23   14  15 1
            24   30  32 1
            25    1   2 1
            26    3  16 1
            27    8   7 1 #Up
            28    4  17 1 #Up
            29    2   3 1
            30   32  33 2
            31   33  34 1
            32   34  35 2
            33   35  36 1
            34   36  37 2
            35   37  32 1
            36    6  18 1 #Up
            37   29  18 1
            38    3   4 1
            39   28  38 2
            40   13  19 1 #Down
            41    4   5 1
            42   12  20 1 #Up
///
ENTRY       C04070                      Compound
NAME        Gibberellin 2-O-beta-D-glucoside
FORMULA     C25H32O11
MASS        508.1945
REACTION    R03680
ENZYME      2.4.1.176
DBLINKS     PubChem: 6765
            NIKKAJI: J2.746.235I
ATOM        36
            1   C1z C    28.6976  -19.1194
            2   C1y C    28.6976  -20.4289
            3   C1y C    30.9653  -19.1194
            4   O7x O    28.6915  -17.8278
            5   C2x C    27.5608  -18.4766
            6   C1y C    29.8285  -21.0896
            7   C1z C    27.5608  -21.0896
            8   C1z C    30.9653  -20.4289
            9   C1x C    32.0963  -18.4528
            10  C7x C    27.1203  -19.7384
            11  C2x C    26.4417  -19.1194
            12  C6a C    29.8285  -22.8276
            13  C1y C    26.4417  -20.4289
            14  C1a C    27.5608  -22.3871
            15  C1x C    32.1082  -21.0896
            16  C1x C    30.9593  -22.1192
            17  C1x C    33.2451  -19.1134
            18  O6a O    28.2036  -19.6968
            19  O6a O    28.7095  -23.4763
            20  O6a O    30.9534  -23.4763
            21  O2a O    25.3108  -21.0717
            22  C1z C    33.2510  -20.4347
            23  C2y C    33.2451  -22.1192
            24  C1y C    24.1917  -21.7205
            25  O1a O    34.5426  -20.4289
            26  C2a C    34.1617  -23.0358
            27  O2x O    23.0610  -21.0717
            28  C1y C    24.1917  -23.0180
            29  C1y C    21.9361  -21.7205
            30  C1y C    23.0610  -23.6608
            31  O1a O    25.3108  -23.6608
            32  C1y C    21.9361  -23.0180
            33  C1b C    20.8289  -21.0717
            34  O1a O    23.0610  -24.9525
            35  O1a O    20.8289  -23.6608
            36  O1a O    19.8409  -21.9109
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1 #Up
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   10  18 2
            18   12  19 1
            19   12  20 2
            20   13  21 1 #Up
            21   15  22 1
            22   16  23 1
            23   24  21 1 #Up
            24   22  25 1 #Down
            25   23  26 2
            26   24  27 1
            27   24  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36    6   8 1
            37    7  10 1 #Down
            38   11  13 1
            39   17  22 1
            40   22  23 1 #Up
            41   30  32 1
///
ENTRY       C04071                      Compound
NAME        Guanidinoethyl methyl phosphate
FORMULA     C4H12N3O4P
MASS        197.0565
REACTION    R04388
ENZYME      2.7.3.7
DBLINKS     PubChem: 6766
            ChEBI: 17175
            NIKKAJI: J927.468E
ATOM        12
            1   P1b P     5.7180  -10.1879
            2   O2b O     6.5387  -10.1914
            3   O2b O     4.8939  -10.1879
            4   O1c O     5.7214  -11.0121
            5   O1c O     5.7214   -9.3638
            6   C1b C     7.2525   -9.7776
            7   C1b C     7.9697  -10.1879
            8   N1b N     8.6870   -9.7707
            9   C2c C     9.4077  -10.1879
            10  N1a N    10.1249   -9.7707
            11  N2a N     9.4077  -11.0155
            12  C1a C     4.4814  -10.9024
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    3  12 1
///
ENTRY       C04072                      Compound
NAME        Heparin-glucosamine 3-O-sulfate
FORMULA     (C12H19NO23S4)n
DBLINKS     PubChem: 6767
ATOM        42
            1   C1y C     0.8552    0.9724
            2   C1y C     1.5517    0.5759
            3   C1y C     0.8552    1.7724
            4   O2a O    -0.4379    0.2552
            5   C1y C     2.2379    0.9724
            6   O2a O     1.5517   -0.2207
            7   O2x O     1.5517    2.1690
            8   C1b C     0.1655    2.1690
            9   C1y C    -1.4414   -0.7655
            10  C1y C     2.2379    1.7724
            11  N1b N     2.9276    0.5759
            12  S4a S     1.5483   -1.0172
            13  O2a O    -0.6310    2.1724
            14  C1y C    -1.4414   -1.5621
            15  O2x O    -2.1276   -0.3655
            16  O1a O     2.9276    2.1655
            17  S4a S     3.7207    0.5793
            18  O1d O     2.3103   -1.0035
            19  O1d O     0.7483   -1.0172
            20  O1d O     1.5448   -1.8103
            21  S4a S    -1.4276    2.1724
            22  C1y C    -2.1276   -1.9621
            23  O2a O    -0.7517   -1.9621
            24  C1y C    -2.8207   -0.7655
            25  Z   *     4.0793    2.1690
            26  O1d O     3.7172   -0.2172
            27  O1d O     3.7172    1.3759
            28  O1d O     4.5172    0.5793
            29  O1d O    -1.4310    1.3759
            30  O1d O    -2.2241    2.1759
            31  O1d O    -1.4310    2.9724
            32  C1y C    -2.8207   -1.5621
            33  O1a O    -2.1138   -2.9000
            34  S4a S     0.0448   -1.9586
            35  C6a C    -3.5138   -0.3655
            36  O1a O    -3.5138   -1.9621
            37  O1d O     0.0966   -2.6103
            38  O1d O     0.0379   -1.1586
            39  O1d O     0.8448   -1.9586
            40  O6a O    -4.2034   -0.7655
            41  O6a O    -3.5138    0.4310
            42  Z   *    -4.6241   -1.9586
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1
            15   10  16 1 #Down
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   12  20 2
            20   13  21 1
            21   14  22 1
            22   14  23 1 #Down
            23   15  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   17  28 2
            28   21  29 1
            29   21  30 2
            30   21  31 2
            31   22  32 1
            32   22  33 1 #Up
            33   23  34 1
            34   24  35 1 #Down
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   34  39 2
            39   35  40 1
            40   35  41 2
            41   36  42 1
            42    7  10 1
            43   24  32 1
BRACKET     1    -4.1276   -2.3310   -4.1276   -1.5310
            1     3.5103    2.5897    3.5103    1.7897
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  26  27  28  29  30  31  32  33
            1   34  35  36  37  38  39  40  41
  REPEAT    1
///
ENTRY       C04073                      Compound
NAME        Heparosan-N-sulfate L-iduronate
FORMULA     (C12H19NO13S)n
REACTION    R04389
ENZYME      5.1.3.17
DBLINKS     PubChem: 6768
            ChEBI: 17174
ATOM        29
            1   C1y C    23.3800  -17.7100
            2   C1y C    23.3800  -19.1100
            3   C1y C    24.5924  -19.8100
            4   C1y C    25.8049  -19.1100
            5   C1y C    25.8049  -17.7100
            6   O2x O    24.5924  -17.0100
            7   O1a O    27.0173  -17.0100
            8   O2a O    22.1676  -19.8100
            9   N1b N    27.0173  -19.8100
            10  C1b C    22.1676  -17.0100
            11  O1a O    24.5924  -21.2100
            12  O1a O    22.1676  -15.6100
            13  S4a S    28.4173  -19.8100
            14  O1d O    28.4173  -18.4100
            15  O1d O    29.8173  -19.8100
            16  O1d O    28.4173  -21.2100
            17  Z   *    31.5673  -17.0800
            18  C1y C    20.9551  -20.5100
            19  O2x O    19.7240  -19.7990
            20  C1y C    18.5115  -20.4988
            21  C1x C    18.5113  -21.8988
            22  C1y C    19.7424  -22.6098
            23  C1y C    20.9549  -21.9100
            24  C6a C    17.2990  -19.7988
            25  Z   *    13.1688  -22.8088
            26  O1a O    22.1674  -22.6100
            27  O1a O    19.7424  -24.0098
            28  O6a O    17.2990  -18.3988
            29  O6a O    16.0866  -20.4988
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     2   8 1 #Down
            9     4   9 1 #Down
            10    1  10 1 #Up
            11    3  11 1 #Up
            12   10  12 1
            13    9  13 1
            14   13  14 2
            15   13  15 2
            16   13  16 1
            17    7  17 1
            18   18   8 1 #Up
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   20  24 1 #Down
            26   21  25 1 #Down
            27   23  26 1 #Down
            28   22  27 1 #Up
            29   24  28 2
            30   24  29 1
BRACKET     1    14.9100  -24.3600   14.9100  -15.4000
            1    29.9600  -15.5400   29.9600  -24.5000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   18  19  20  21  22  23  24  26  27  28  29
  REPEAT    1
///
ENTRY       C04074                      Compound
NAME        Isoflavone 7-O-beta-D-glucoside
FORMULA     C21H20O8
MASS        400.1158
COMMENT     generic compound in reaction hierarchy
REACTION    R07332
ENZYME      2.4.1.170
DBLINKS     PubChem: 6769
            ChEBI: 18174
            NIKKAJI: J2.746.247B
ATOM        29
            1   C8y C    19.7762  -16.8763
            2   C8y C    19.7762  -15.4668
            3   C8x C    18.5588  -17.5876
            4   O2x O    21.0128  -17.5813
            5   C8y C    20.9999  -14.7492
            6   C8x C    18.5588  -14.7685
            7   C8y C    17.3479  -16.8763
            8   C8x C    22.2430  -16.8828
            9   C8y C    22.2302  -15.4540
            10  O5x O    20.9936  -13.3588
            11  C8x C    17.3479  -15.4668
            12  O2a O    16.1370  -17.5685
            13  C8y C    23.4346  -14.7557
            14  C1y C    14.9259  -18.2604
            15  C8x C    24.6457  -15.4476
            16  C8x C    23.4283  -13.3716
            17  O2x O    13.7086  -17.5685
            18  C1y C    14.9259  -19.6571
            19  C8x C    25.8566  -14.7492
            20  C8x C    24.6264  -12.6605
            21  C1y C    12.5040  -18.2604
            22  C1y C    13.7086  -20.3556
            23  O1a O    16.1370  -20.3556
            24  C8x C    25.8438  -13.3525
            25  C1y C    12.5040  -19.6636
            26  C1b C    11.3123  -17.5685
            27  O1a O    13.7086  -21.7458
            28  O1a O    11.3123  -20.3556
            29  O1a O    10.2422  -18.4653
BOND        32
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   14  12 1 #Up
            14   13  15 2
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   19  24 2
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1 #Up
            27   25  28 1 #Down
            28   26  29 1
            29    7  11 2
            30    8   9 2
            31   20  24 1
            32   22  25 1
///
ENTRY       C04075                      Compound
NAME        L-2-Amino-4-chloropent-4-enoate;
            2-Amino-4-chloro-4-pentenoic acid
FORMULA     C5H8ClNO2
MASS        149.0244
REACTION    R02605
ENZYME      4.5.1.4
DBLINKS     CAS: 55528-30-8
            PubChem: 6770
            ChEBI: 15885
            3DMET: B00674
            NIKKAJI: J90.275F
ATOM        9
            1   C1c C    18.6005  -16.8555
            2   C1b C    17.3844  -17.5568
            3   C6a C    19.8098  -17.5568
            4   N1a N    18.6005  -15.4531
            5   C2c C    16.1751  -16.8555
            6   O6a O    19.8035  -18.9529
            7   O6a O    21.0193  -16.8492
            8   C2a C    14.9656  -17.5568
            9   X   Cl   16.1751  -15.4531
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2
            8     5   9 1
///
ENTRY       C04076                      Compound
NAME        L-2-Aminoadipate 6-semialdehyde;
            2-Aminoadipate 6-semialdehyde;
            L-Allysine;
            Allysine;
            (S)-2-Amino-6-oxohexanoate
FORMULA     C6H11NO3
MASS        145.0739
REACTION    R00446 R00453 R00457 R02313 R02315 R02317 R03102 R03103
            R04390 R07598
PATHWAY     ko00300  Lysine biosynthesis
            ko00310  Lysine degradation
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.31        1.4.1.18        1.4.3.20        1.5.1.9
            1.5.1.10        2.6.1.36        2.6.1.71
DBLINKS     PubChem: 6771
            ChEBI: 17917
            3DMET: B00675
            NIKKAJI: J1.136.598A
ATOM        10
            1   C1c C    19.2001  -17.5717
            2   C1b C    17.9900  -16.8700
            3   C6a C    20.4165  -16.8700
            4   N1a N    19.2001  -18.9682
            5   C1b C    16.7799  -17.5717
            6   O6a O    21.6266  -17.5717
            7   O6a O    20.4102  -15.4669
            8   C1b C    15.5635  -16.8700
            9   C4a C    14.3534  -17.5717
            10  O4a O    14.3599  -18.9682
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 2
///
ENTRY       C04078                      Compound
NAME        Methylmethionine sulfonium salt;
            Methylmethionine sulfonium chloride;
            Vitamin U
FORMULA     C6H14NO2S. Cl
MASS        199.0434
REMARK      Same as: D00177
DBLINKS     CAS: 1115-84-0
            PubChem: 6772
            NIKKAJI: J246.885I
ATOM        11
            1   C1c C    33.4422  -17.5350
            2   C1b C    32.3226  -16.8936
            3   C6a C    34.5558  -16.8936
            4   N1a N    33.4422  -18.8237
            5   C1b C    31.2147  -17.5350
            6   O6a O    35.6753  -17.5350
            7   O6a O    34.5558  -15.6050
            8   S0  S    29.7629  -16.7945 #+
            9   C1a C    28.4743  -17.5117
            10  C1a C    29.7629  -15.0219
            11  X   Cl   30.2178  -19.2726 #-
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 1
///
ENTRY       C04079                      Compound
NAME        N-((R)-Pantothenoyl)-L-cysteine;
            D-Pantothenoyl-L-cysteine;
            N-Pantothenoylcysteine
FORMULA     C12H22N2O6S
MASS        322.1199
REACTION    R02972 R04391
PATHWAY     ko00770  Pantothenate and CoA biosynthesis
ENZYME      2.7.1.33        4.1.1.30
DBLINKS     PubChem: 6773
            ChEBI: 18416
            3DMET: B01715
            NIKKAJI: J2.746.251K
ATOM        21
            1   C1c C    21.0221  -14.9813
            2   N1b N    21.0798  -16.4185
            3   C6a C    22.3375  -14.5192
            4   C1b C    19.8735  -14.2048
            5   C5a C    19.8671  -17.1180
            6   O6a O    23.4732  -15.3277
            7   O6a O    22.3375  -13.1462
            8   S1a S    18.7763  -15.0133
            9   C1b C    18.6608  -16.4249
            10  O5a O    19.8606  -18.5167
            11  C1b C    17.4481  -17.1180
            12  N1b N    16.2418  -16.4249
            13  C5a C    15.0354  -17.1180
            14  C1c C    15.0354  -18.5167
            15  O5a O    13.8228  -16.4249
            16  C1d C    13.8228  -19.2160
            17  O1a O    16.2418  -19.2160
            18  C1b C    13.7719  -20.6150
            19  C1a C    12.6101  -18.5296
            20  C1a C    12.5330  -19.9989
            21  O1a O    14.9848  -21.2951
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1 #Down
            17   16  18 1
            18   16  19 1
            19   16  20 1
            20   18  21 1
///
ENTRY       C04080                      Compound
NAME        N-(Long-chain-acyl)ethanolamine
FORMULA     C3H6NO2R
REACTION    R02041
ENZYME      3.5.1.60
DBLINKS     PubChem: 6774
ATOM        7
            1   N1b N    17.3504  -18.2260
            2   C5a C    16.0508  -17.5536
            3   C1b C    18.7585  -17.5289
            4   O5a O    14.8912  -18.2320
            5   R   R    16.0508  -16.2151
            6   C1b C    19.9242  -18.1950
            7   O1a O    21.0838  -17.5289
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     6   7 1
///
ENTRY       C04081                      Compound
NAME        N-Hydroxy-4-acetylaminobiphenyl
FORMULA     C14H13NO2
MASS        227.0946
REACTION    R04271
ENZYME      2.3.1.56
DBLINKS     CAS: 4463-22-3
            PubChem: 6775
            ChEBI: 16434
            3DMET: B00676
            NIKKAJI: J2.214D
ATOM        17
            1   C8x C    19.2500  -18.9000
            2   C8x C    19.2500  -20.3000
            3   C8x C    20.4624  -21.0000
            4   C8x C    21.6749  -20.3000
            5   C8y C    21.6749  -18.9000
            6   C8x C    20.4624  -18.2000
            7   C8y C    22.9060  -18.1890
            8   C8x C    24.1112  -18.8847
            9   C8x C    25.3235  -18.1846
            10  C8y C    25.3235  -16.7846
            11  C8x C    24.1183  -16.0889
            12  C8x C    22.9059  -16.7890
            13  N1c N    26.5524  -16.1000
            14  C5a C    27.7649  -16.8000
            15  C1a C    28.9773  -16.1000
            16  O1b O    26.5632  -14.7004
            17  O5a O    27.7649  -18.1998
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14   10  13 1
            15   13  14 1
            16   14  15 1
            17   13  16 1
            18   14  17 2
///
ENTRY       C04083                      Compound
NAME        N6-(delta2-Isopentenyl)-adenine;
            N6-(3-Methylbut-2-enyl)adenine;
            6-(gamma,gamma-Dimethylallylamino)purine;
            N6-Dimethylallyladenine
FORMULA     C10H13N5
MASS        203.1171
REACTION    R03726 R05708 R08068 R08072
PATHWAY     ko00908  Zeatin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.5.99.12       2.5.1.24
DBLINKS     CAS: 2365-40-4
            PubChem: 6776
            ChEBI: 17660
            KNApSAcK: C00000094
            PDB-CCD: ZIP
            3DMET: B01716
            NIKKAJI: J120.788A
ATOM        15
            1   C8y C    21.9800  -17.9900
            2   C8y C    21.9800  -19.3900
            3   C8y C    23.1700  -17.2900
            4   N5x N    20.6500  -17.5700
            5   N4x N    20.6500  -19.8100
            6   N5x N    23.1700  -20.1600
            7   N5x N    24.3600  -17.9900
            8   N1b N    23.1700  -15.8900
            9   C8x C    19.8100  -18.6900
            10  C8x C    24.3600  -19.3900
            11  C1b C    24.3600  -15.1900
            12  C2b C    25.6200  -15.8900
            13  C2c C    26.8100  -15.1900
            14  C1a C    28.0000  -15.8900
            15  C1a C    26.8100  -13.7900
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15    5   9 1
            16    7  10 1
///
ENTRY       C04084                      Compound
NAME        Pregna-4,9(11)-diene-3,20-dione
FORMULA     C21H28O2
MASS        312.2089
REMARK
REACTION    R04392
ENZYME      1.14.99.24
DBLINKS     PubChem: 6777
            ChEBI: 16744
            NIKKAJI: J2.746.252I
ATOM        23
            1   C2y C    17.9927  -17.9414
            2   C1y C    19.1797  -18.6179
            3   C1z C    16.8242  -18.6302
            4   C2x C    17.9804  -16.5699
            5   C1y C    20.3605  -17.9291
            6   C1x C    19.1551  -20.0261
            7   C2y C    16.8242  -19.9832
            8   C1x C    15.6496  -17.9598
            9   C1a C    16.7443  -17.2894
            10  C1x C    19.1674  -15.8811
            11  C1z C    20.3666  -16.5576
            12  C1x C    22.7344  -17.9352
            13  C1x C    18.0050  -20.6596
            14  C2x C    15.6496  -20.6657
            15  C1x C    14.4933  -18.6302
            16  C1y C    21.5535  -15.8749
            17  C1a C    20.3236  -15.1001
            18  C1x C    22.7404  -16.5638
            19  C5x C    14.4933  -19.9832
            20  C5a C    21.5597  -14.5342
            21  O5x O    13.3310  -20.6473
            22  C1a C    22.7221  -13.8763
            23  O5a O    20.4035  -13.8640
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 2
            23    7  13 1
            24   10  11 1
            25   15  19 1
            26   16  18 1
///
ENTRY       C04087                      Compound
NAME        Protein N(tau)-methyl-L-histidine;
            Protein N-tele-methyl-L-histidine
FORMULA     C8H10N4O2R2
REACTION    R02627
ENZYME      2.1.1.85
DBLINKS     PubChem: 6779
            ChEBI: 16367
ATOM        16
            1   N1b N    24.5700  -17.8500
            2   C5a C    25.7600  -17.1500
            3   C1c C    27.0200  -17.8500
            4   C1b C    28.2100  -17.1500
            5   C8y C    29.4000  -17.8500
            6   R   R    23.1700  -17.8500
            7   O5a O    25.7600  -15.7500
            8   N1b N    27.0200  -19.2500
            9   C5a C    27.0200  -20.6500
            10  O5a O    25.8300  -21.3500
            11  R   R    28.2100  -21.3500
            12  C8x C    29.5400  -19.2500
            13  N4y N    30.8700  -19.5300
            14  C8x C    31.6400  -18.3400
            15  N5x N    30.6600  -17.2900
            16  C1a C    31.4081  -20.8225
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     8   9 1
            9     9  10 2
            10    9  11 1
            11    5  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15    5  15 1
            16   13  16 1
///
ENTRY       C04088                      Compound
NAME        Octadecanoyl-[acyl-carrier protein];
            Stearoyl-[acyl-carrier protein]
FORMULA     C18H35OSR
REACTION    R03370 R07765 R08163
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      1.3.1.-         1.14.19.2       3.1.2.14
DBLINKS     PubChem: 6780
ATOM        21
            1   C1b C    -1.0084  -12.4334
            2   C1b C    -0.2980  -12.8458
            3   C1a C    -1.7228  -12.8458
            4   C1b C     0.4206  -12.4334
            5   C1b C     1.1351  -12.8458
            6   C1b C     1.8495  -12.4334
            7   C1b C     2.5641  -12.8458
            8   C1b C     3.2785  -12.4334
            9   C1b C     3.9929  -12.8458
            10  C1b C     4.7075  -12.4334
            11  C1b C     5.4219  -12.8458
            12  C1b C     6.1364  -12.4334
            13  C1b C     6.8508  -12.8458
            14  C1b C     7.5654  -12.4334
            15  C1b C     8.2798  -12.8458
            16  C1b C     8.9942  -12.4334
            17  C1b C     9.7088  -12.8458
            18  C5a C    10.4274  -12.4334
            19  S2a S    11.1377  -12.8458
            20  O5a O    10.4274  -11.6083
            21  R   R    11.9646  -12.8334
BOND        20
            1    10  11 1
            2     5   6 1
            3    11  12 1
            4     1   2 1
            5    12  13 1
            6     6   7 1
            7    13  14 1
            8     2   4 1
            9    14  15 1
            10    7   8 1
            11   15  16 1
            12   16  17 1
            13    8   9 1
            14   17  18 1
            15    4   5 1
            16   18  19 1
            17    9  10 1
            18   18  20 2
            19    1   3 1
            20   19  21 1
///
ENTRY       C04089                      Compound
NAME        UDP-4-dehydro-6-deoxy-D-glucose;
            UDP-4-keto-6-deoxy-D-glucose;
            UDP-4-oxo-6-deoxy-D-glucose
FORMULA     C15H22N2O16P2
MASS        548.0445
REACTION    R00293 R03879 R08704
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.1.1.-         4.2.1.76        5.1.3.-
DBLINKS     PubChem: 6781
            ChEBI: 16553
            3DMET: B01717
            NIKKAJI: J1.002.106E
ATOM        35
            1   C1y C    31.9026  -27.9411
            2   N4y N    32.6166  -26.2818
            3   O2x O    30.8609  -27.2079
            4   C1y C    31.4976  -29.1628
            5   C8y C    33.7098  -25.6259
            6   C8x C    31.4847  -25.6259
            7   C1y C    29.8254  -27.9411
            8   C1y C    30.2307  -29.1628
            9   O1a O    32.1343  -30.2755
            10  N4x N    33.7098  -24.3396
            11  O5x O    34.8224  -26.2755
            12  C8x C    31.4847  -24.3396
            13  C1b C    29.0345  -26.7641
            14  O1a O    29.5619  -30.2755
            15  C8y C    32.6100  -23.6966
            16  O2b O    27.6841  -26.0504
            17  O5x O    32.6100  -22.4168
            18  P1b P    26.1663  -26.0504
            19  O2c O    24.6486  -26.0504
            20  O1c O    26.1535  -24.5261
            21  O1c O    26.1535  -27.5681
            22  P1b P    23.1115  -26.0504
            23  O2b O    21.5938  -26.0504
            24  O1c O    23.1052  -24.5261
            25  O1c O    23.1052  -27.5681
            26  C1y C    20.3721  -26.7706
            27  C1y C    20.3721  -28.1917
            28  O2x O    19.1438  -26.0567
            29  C1y C    19.1438  -28.8993
            30  O1a O    21.5938  -28.8993
            31  C1y C    17.9091  -26.7706
            32  C5x C    17.9091  -28.1917
            33  O1a O    19.1309  -30.3204
            34  C1a C    16.6808  -26.0567
            35  O5x O    16.6808  -28.8928
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 2
            35    7   8 1
            36   12  15 1
            37   31  32 1
///
ENTRY       C04090                      Compound
NAME        Ubiquitin C-terminal thiolester
REACTION    R02418
ENZYME      3.1.2.15
DBLINKS     PubChem: 6782
///
ENTRY       C04091                      Compound
NAME        cis-1,2-Dihydrobenzene-1,2-diol;
            cis-Benzeneglycol;
            cis-Cyclohexa-3,5-diene-1,2-diol
FORMULA     C6H8O2
MASS        112.0524
REACTION    R00812 R03543
PATHWAY     ko00626  Naphthalene and anthracene degradation
ENZYME      1.3.1.19        1.14.12.3
DBLINKS     PubChem: 6783
            ChEBI: 16190
            NIKKAJI: J208.448A
ATOM        8
            1   C1y C    18.5975  -16.5166
            2   C1y C    18.5975  -17.9234
            3   C2x C    17.3825  -15.8195
            4   O1a O    19.7998  -15.8195
            5   C2x C    17.3825  -18.6333
            6   O1a O    19.8061  -18.6140
            7   C2x C    16.1739  -16.5166
            8   C2x C    16.1739  -17.9234
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     5   8 2
            8     7   8 1
///
ENTRY       C04092                      Compound
NAME        delta1-Piperideine-2-carboxylate;
            1,2-Didehydropiperidine-2-carboxylate
FORMULA     C6H9NO2
MASS        127.0633
REACTION    R00445 R02201 R02203 R04175
PATHWAY     ko00310  Lysine degradation
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.4.1.15        1.5.1.1         1.5.1.21
DBLINKS     PubChem: 6784
            ChEBI: 30912
            3DMET: B00677
            NIKKAJI: J395.124C
ATOM        9
            1   C2y C    18.0553  -17.2400
            2   C1x C    18.0553  -15.8319
            3   N2x N    16.8328  -17.9505
            4   C6a C    19.2649  -17.9312
            5   C1x C    16.8328  -15.1342
            6   C1x C    15.6294  -17.2400
            7   O6a O    19.2586  -19.3265
            8   O6a O    20.4618  -17.2337
            9   C1x C    15.6294  -15.8319
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 1
///
ENTRY       C04093                      Compound
NAME        poly-cis-Polyprenyl diphosphate
FORMULA     C5H12O7P2(C5H8)n
REACTION    R08400
ENZYME      2.5.1.20
DBLINKS     PubChem: 6785
ATOM        19
            1   C1a C    14.1400   -8.1900
            2   C2c C    14.1400   -9.5900
            3   C1a C    12.9276  -10.2900
            4   C2b C    15.3524  -10.2900
            5   C1b C    16.5649   -9.5900
            6   C1b C    17.7773  -10.2900
            7   C2c C    17.7773  -11.6900
            8   C1a C    16.5649  -12.3900
            9   C2b C    18.9897  -12.3900
            10  C1b C    20.2022  -11.6900
            11  O2b O    22.0446  -12.3900
            12  P1b P    23.4446  -12.3900
            13  O1c O    23.4446  -13.7900
            14  O2c O    24.8446  -12.3900
            15  P1b P    26.2446  -12.3900
            16  O1c O    26.2446  -13.7900
            17  O1c O    27.6446  -12.3900
            18  O1c O    26.2446  -10.9900
            19  O1c O    23.4446  -10.9900
BOND        18
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   15  18 1
            18   12  19 1
BRACKET     1    17.3600  -11.1300   17.3600   -9.0300
            1    20.3000  -10.9900   20.3000  -13.1600
            1  n
  ORIGINAL  1    6   7   8   9  10
  REPEAT    1
///
ENTRY       C04096                      Compound
NAME        (S)-2-Hydroxymonocarboxylic acid
FORMULA     C2H3O3R
DBLINKS     PubChem: 6787
ATOM        6
            1   C6a C    18.5953  -17.5678
            2   C1c C    17.3847  -16.8722
            3   O6a O    18.5953  -18.9717
            4   O6a O    19.8061  -16.8657
            5   O1a O    17.3847  -15.4683
            6   R   R    16.1739  -17.5678
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Down
            5     2   6 1
///
ENTRY       C04097                      Compound
NAME        2-alpha-D-Mannosylheteroglycan;
            2-alpha-D-Mannosyl-heteroglycan
REACTION    R03768
ENZYME      2.4.1.48
DBLINKS     PubChem: 6788
///
ENTRY       C04098                      Compound
NAME        3-alpha-D-Mannosylheteroglycan;
            3-alpha-D-Mannosyl-heteroglycan
REACTION    R03769
ENZYME      2.4.1.48
DBLINKS     PubChem: 6789
///
ENTRY       C04099                      Compound
NAME        1,4-alpha-D-Glucooligosaccharide
FORMULA     (C18H30O15)n
REACTION    R04396
ENZYME      2.1.1.18
DBLINKS     PubChem: 6790
ATOM        35
            1   C1y C    22.5400  -11.9000
            2   C1y C    22.5400  -13.3000
            3   C1y C    23.7300  -14.0000
            4   C1y C    24.9900  -13.3000
            5   C1y C    24.9900  -11.9000
            6   O2x O    23.7300  -11.2000
            7   O1a O    26.1800  -11.2000
            8   O1a O    26.1800  -14.0000
            9   O2a O    21.3500  -14.0000
            10  C1b C    21.3500  -11.2000
            11  O1a O    23.7300  -15.4000
            12  O1a O    21.3500   -9.8000
            13  C1y C    17.7100  -14.7000
            14  C1y C    17.7100  -16.1000
            15  C1y C    18.9000  -16.8000
            16  C1y C    20.1600  -16.1000
            17  C1y C    20.1600  -14.7000
            18  O2x O    18.9000  -14.0000
            19  O1a O    21.3500  -16.8000
            20  O2a O    16.5200  -16.8000
            21  C1b C    16.5200  -14.0000
            22  O1a O    18.9000  -18.2000
            23  O1a O    16.5200  -12.6000
            24  C1y C    12.8800  -17.5000
            25  C1x C    12.8800  -18.9000
            26  C1y C    14.0700  -19.6000
            27  C1y C    15.3300  -18.9000
            28  C1y C    15.3300  -17.5000
            29  O2x O    14.0700  -16.8000
            30  O1a O    16.5200  -19.6000
            31  Z   *     8.7500  -19.8800
            32  C1b C    11.6900  -16.8000
            33  O1a O    14.0700  -21.0000
            34  O1a O    11.6900  -15.4000
            35  Z   *    29.8200  -11.6200
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     4   8 1 #Down
            9     2   9 1 #Down
            10    1  10 1 #Up
            11    3  11 1 #Up
            12   10  12 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   17   9 1 #Down
            20   16  19 1 #Down
            21   14  20 1 #Down
            22   13  21 1 #Up
            23   15  22 1 #Up
            24   21  23 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   24  29 1
            31   28  20 1 #Down
            32   27  30 1 #Down
            33   25  31 1 #Down
            34   24  32 1 #Up
            35   26  33 1 #Up
            36   32  34 1
            37    7  35 1
BRACKET     1    10.9200  -21.7000   10.9200  -10.2200
            1    28.0000  -10.2200   28.0000  -21.7000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  32  33
            1   34
  REPEAT    1
///
ENTRY       C04100                      Compound
NAME        1-Linoleoylglycerophosphocholine;
            1-Linoleoyl-sn-glycero-3-phosphocholine
FORMULA     C26H51NO7P
MASS        520.3403
REMARK
DBLINKS     PubChem: 6791
            3DMET: B04925
            NIKKAJI: J1.892.187A
ATOM        35
            1   C1b C    -4.2172   -0.3793
            2   C1c C    -4.2103    0.4828
            3   O2b O    -3.6690   -0.7069
            4   C1b C    -3.6276    0.8069
            5   O1a O    -4.7310    0.8000
            6   P1b P    -3.0552   -0.7034
            7   O7a O    -3.0517    0.4655
            8   O2b O    -2.4448   -0.7034
            9   O1c O    -3.0552   -0.0897
            10  O1c O    -3.0517   -1.3655
            11  C7a C    -2.4690    0.7897
            12  C1b C    -2.1379   -1.2310
            13  C1b C    -1.8966    0.4483
            14  O6a O    -2.4586    1.4586
            15  C1b C    -1.5276   -1.2310
            16  C1b C    -1.3103    0.7724
            17  N1d N    -1.2241   -1.7621 #+
            18  C1b C    -0.7379    0.4276
            19  C1a C    -0.6138   -1.7621
            20  C1a C    -1.5276   -2.2897
            21  C1a C    -0.8172   -2.3621
            22  C1b C    -0.1517    0.7552
            23  C1b C     0.4207    0.4103
            24  C1b C     1.0035    0.7345
            25  C1b C     1.5793    0.3931
            26  C2b C     2.1621    0.7172
            27  C2b C     2.8276    0.7207
            28  C1b C     3.4069    0.3862
            29  C2b C     3.9862    0.7172
            30  C2b C     4.6517    0.7207
            31  C1b C     5.2310    0.3862
            32  C1b C     5.8103    0.7172
            33  C1b C     6.3862    0.3828
            34  C1b C     6.9655    0.7172
            35  C1a C     7.5448    0.3828
BOND        34
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
///
ENTRY       C04101                      Compound
NAME        1-O,6-O-Digalloyl-beta-D-glucose
FORMULA     C20H20O14
MASS        484.0853
REACTION    R00049
ENZYME      2.3.1.90
DBLINKS     PubChem: 6792
            ChEBI: 15723
            NIKKAJI: J417.532H
ATOM        34
            1   C1y C    19.7156  -16.7574
            2   O2x O    18.4964  -16.0580
            3   C1y C    19.7156  -18.1499
            4   O7a O    20.9346  -16.0645
            5   C1y C    17.2900  -16.7574
            6   C1y C    18.4964  -18.8557
            7   O1a O    20.9283  -18.8557
            8   C7a C    22.1410  -15.3650
            9   C1y C    17.2900  -18.1499
            10  C1b C    16.0965  -16.0580
            11  O1a O    18.4964  -20.2481
            12  C8y C    23.3473  -16.0645
            13  O6a O    22.1475  -13.9662
            14  O1a O    16.0965  -18.8557
            15  O7a O    15.0250  -16.9627
            16  C8x C    23.3473  -17.4761
            17  C8x C    24.5728  -15.3715
            18  C7a C    13.8121  -16.2697
            19  C8y C    24.5728  -18.1884
            20  C8y C    25.7792  -16.0645
            21  C8y C    12.6060  -16.9755
            22  O6a O    13.8058  -14.8773
            23  C8y C    25.7727  -17.4312
            24  O1a O    24.5728  -19.5872
            25  O1a O    26.9856  -15.3715
            26  C8x C    12.6060  -18.3873
            27  C8x C    11.3802  -16.2762
            28  O1a O    26.9919  -18.1690
            29  C8y C    11.3802  -19.0995
            30  C8y C    10.1741  -16.9755
            31  C8y C    10.1804  -18.3360
            32  O1a O    11.4439  -20.4219
            33  O1a O     8.9612  -16.2762
            34  O1a O     8.9612  -19.0738
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 2
            16   12  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 2
            22   19  23 2
            23   19  24 1
            24   20  25 1
            25   21  26 2
            26   21  27 1
            27   23  28 1
            28   26  29 1
            29   27  30 2
            30   29  31 2
            31   29  32 1
            32   30  33 1
            33   31  34 1
            34    6   9 1
            35   20  23 1
            36   30  31 1
///
ENTRY       C04102                      Compound
NAME        1-Palmitoylglycerophosphocholine;
            1-Palmitoyl-sn-glycero-3-phosphocholine
FORMULA     C24H51NO7P
MASS        496.3403
REMARK
DBLINKS     PubChem: 6793
            ChEBI: 28468
            3DMET: B04926
            NIKKAJI: J342.116C
ATOM        33
            1   P1b P    -0.2034   -2.0828
            2   O2b O    -1.0000   -2.0828
            3   O2b O     0.6000   -2.0828
            4   O1c O    -0.2034   -1.2793
            5   O1c O    -0.2069   -2.8862
            6   C1b C    -1.0035   -1.2793
            7   C1b C     1.0000   -2.7793
            8   C1c C    -1.7207   -0.8931
            9   C1b C     1.8035   -2.7793
            10  C1b C    -1.7035   -0.0759
            11  O1a O    -2.3931   -1.2828
            12  N1d N     2.2034   -3.4724 #+
            13  O7a O    -1.0138    0.3241
            14  C1a C     3.3586   -3.4655
            15  C1a C     1.7172   -4.3655
            16  C1a C     2.8138   -4.3621
            17  C7a C    -1.0138    1.1310
            18  C1b C    -0.3207    1.5310
            19  O6a O    -1.7103    1.5310
            20  C1b C     0.3759    1.1310
            21  C1b C     1.0724    1.5310
            22  C1b C     1.7655    1.1310
            23  C1b C     2.4621    1.5310
            24  C1b C     2.4621    2.3345
            25  C1b C     1.7655    2.7345
            26  C1b C     1.0724    2.3345
            27  C1b C     0.3759    2.7345
            28  C1b C    -0.3207    2.3345
            29  C1b C    -1.0138    2.7345
            30  C1b C    -1.7103    2.3345
            31  C1b C    -2.4069    2.7345
            32  C1b C    -3.0966    2.3345
            33  C1a C    -3.7931    2.7345
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
///
ENTRY       C04103                      Compound
NAME        13-beta-D-Glucosyloxydocosanoate
FORMULA     C28H54O8
MASS        518.3819
REACTION    R04127
ENZYME      2.4.1.158
DBLINKS     PubChem: 6794
            ChEBI: 36486
            NIKKAJI: J2.746.311H
ATOM        36
            1   C1y C    -3.1069    0.3379
            2   O2x O    -3.7621    0.7138
            3   O2a O    -2.4552    0.7138
            4   C1y C    -3.1069   -0.4138
            5   C1y C    -4.4103    0.3379
            6   C1c C    -1.8035    0.3345
            7   C1y C    -3.7621   -0.7862
            8   O1a O    -2.4552   -0.7862
            9   C1y C    -4.4103   -0.4138
            10  C1b C    -5.0517    0.7138
            11  C1b C    -1.1552    0.7103
            12  C1b C    -1.8069   -0.4138
            13  O1a O    -3.7621   -1.5345
            14  O1a O    -5.0517   -0.7862
            15  O1a O    -5.6276    0.2276
            16  C1b C    -0.5069    0.3345
            17  C1b C    -1.1552   -0.7897
            18  C1b C     0.1448    0.7103
            19  C1b C    -0.5069   -0.4138
            20  C1b C     0.7931    0.3345
            21  C1b C     0.1414   -0.7897
            22  C1b C     1.4414    0.7103
            23  C1b C     0.7931   -0.4138
            24  C1b C     2.0931    0.3345
            25  C1b C     1.4414   -0.7897
            26  C1b C     2.7414    0.7103
            27  C1b C     2.0931   -0.4138
            28  C1b C     3.3931    0.3345
            29  C1b C     2.7414   -0.7897
            30  C1b C     4.0414    0.7103
            31  C1a C     3.3897   -0.4138
            32  C1b C     4.6897    0.3345
            33  C1b C     5.3414    0.7103
            34  C6a C     5.9897    0.3345
            35  O6a O     6.6379    0.7138
            36  O6a O     5.9862   -0.4138
BOND        36
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36    7   9 1
///
ENTRY       C04104                      Compound
NAME        2,3-Dihydroxy-3-methylpentanoate;
            2,3-Dihydroxy-3-methylvalerate
FORMULA     C6H12O4
MASS        148.0736
DBLINKS     PubChem: 6795
            NIKKAJI: J2.364.785K
ATOM        10
            1   C1d C    17.4128  -17.4802
            2   C1c C    18.6059  -16.7884
            3   C1b C    16.2135  -16.7884
            4   C1a C    17.4128  -18.8573
            5   O1a O    17.4066  -16.0904
            6   C6a C    19.7990  -17.4802
            7   O1a O    18.6059  -15.4114
            8   C1a C    15.0204  -17.4802
            9   O6a O    19.8306  -19.0349
            10  O6a O    20.9920  -16.7884
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     6   9 1
            9     6  10 2
///
ENTRY       C04105                      Compound
NAME        2,5-Dihydro-5-oxofuran-2-acetate;
            2-Oxo-2,5-dihydrofuran-5-acetate;
            Muconolactone;
            5-Oxo-2,5-dihydrofuran-2-acetate;
            4-Carboxymethyl-4-hydroxyisocrotonolactone
FORMULA     C6H6O4
MASS        142.0266
REACTION    R03959 R04260
ENZYME      5.3.3.4         5.5.1.1
DBLINKS     CAS: 6666-46-2
            PubChem: 6796
            ChEBI: 18080
            NIKKAJI: J1.552.257G
ATOM        10
            1   C1y C    17.9900  -17.5622
            2   O7x O    16.8551  -18.2107
            3   C2x C    17.9900  -16.2530
            4   C1b C    19.1190  -18.2107
            5   C7x C    15.7321  -17.5622
            6   C2x C    15.7321  -16.2530
            7   C6a C    20.2538  -17.5622
            8   O6a O    14.6033  -18.2107
            9   O6a O    21.3767  -18.2166
            10  O6a O    20.2479  -16.2530
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 2
            10    5   6 1
///
ENTRY       C04106                      Compound
NAME        2-(Hydroxymethyl)-4-oxobutanoate;
            alpha-Hydroxymethyl succinate semialdehyde;
            2-Hydroxymethyl succinate semialdehyde
FORMULA     C5H8O4
MASS        132.0423
REACTION    R04397
PATHWAY     ko00750  Vitamin B6 metabolism
ENZYME      3.5.1.66
DBLINKS     PubChem: 6797
            ChEBI: 17413
            3DMET: B04927
            NIKKAJI: J2.362.074J
ATOM        9
            1   C1c C    18.0570  -17.2280
            2   C1b C    16.8170  -16.5156
            3   C6a C    19.2971  -16.5156
            4   C1b C    18.0570  -18.6661
            5   C4a C    15.5702  -17.2280
            6   O6a O    20.5373  -17.2347
            7   O6a O    19.2971  -15.0777
            8   O1a O    16.8170  -19.3850
            9   O4a O    15.5702  -18.3890
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
///
ENTRY       C04108                      Compound
NAME        20-Hydroxy-3-oxopregn-4-en-21-al
FORMULA     C21H30O3
MASS        330.2195
REACTION    R04165
ENZYME      5.3.1.21
DBLINKS     PubChem: 6798
            ChEBI: 15690
            NIKKAJI: J2.746.332K
ATOM        24
            1   C1y C    20.2877  -18.7415
            2   C1y C    19.1001  -19.4308
            3   C1z C    20.2938  -17.3693
            4   C1x C    22.6939  -18.7415
            5   C1y C    17.9185  -18.7538
            6   C1x C    19.1124  -20.7970
            7   C1y C    21.4816  -16.6800
            8   C1x C    19.0938  -16.6924
            9   C1a C    20.2508  -15.9254
            10  C1x C    22.6693  -17.3753
            11  C1z C    16.7492  -19.4432
            12  C1x C    17.9062  -17.3816
            13  C1x C    17.9308  -21.4739
            14  C1c C    21.4570  -15.2524
            15  C2y C    16.7492  -20.7970
            16  C1x C    15.5738  -18.7723
            17  C1a C    16.7123  -18.1570
            18  C4a C    20.2877  -14.2922
            19  O1a O    22.6630  -14.6738
            20  C2x C    15.5738  -21.4799
            21  C1x C    14.4169  -19.4432
            22  O4a O    20.2938  -12.9507
            23  C5x C    14.4169  -20.7970
            24  O5x O    13.2539  -21.4553
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1
            19   15  20 2
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   23  24 2
            24    7  10 1
            25    8  12 1
            26   13  15 1
            27   21  23 1
///
ENTRY       C04109                      Compound
NAME        3,3',4',5,7,8-Hexahydroxyflavone;
            Gossypetin
FORMULA     C15H10O8
MASS        318.0376
REMARK
REACTION    R04398
ENZYME      2.1.1.88
DBLINKS     PubChem: 6799
            ChEBI: 16400
            KNApSAcK: C00004721
            3DMET: B00678
            NIKKAJI: J94.551J
ATOM        23
            1   C8y C    16.1027  -16.8504
            2   C8y C    16.1027  -15.4488
            3   O2x O    17.3316  -17.5609
            4   C8y C    14.8803  -17.5672
            5   C8y C    17.3188  -14.7318
            6   C8y C    14.8803  -14.7511
            7   C8y C    18.5605  -16.8568
            8   C8y C    13.6769  -16.8504
            9   O1a O    14.9438  -18.9561
            10  C8y C    18.5540  -15.4360
            11  O5x O    17.3123  -13.4066
            12  C8x C    13.6769  -15.4488
            13  O1a O    14.9438  -13.4259
            14  C8y C    19.7701  -17.5544
            15  O1a O    12.4673  -17.5416
            16  O1a O    19.7508  -14.7383
            17  C8x C    19.7701  -18.9498
            18  C8x C    20.9669  -16.8632
            19  C8y C    20.9734  -19.6538
            20  C8x C    22.1766  -17.5481
            21  C8y C    22.1766  -18.9433
            22  O1a O    20.9734  -21.0425
            23  O1a O    23.3864  -19.6345
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   14  17 1
            17   14  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   21  23 1
            23    7  10 2
            24    8  12 2
            25   20  21 2
///
ENTRY       C04110                      Compound
NAME        3,5-Dihydroxy-1,4-naphthoquinone
FORMULA     C10H6O4
MASS        190.0266
REACTION    R04327
ENZYME      1.14.99.27
DBLINKS     PubChem: 6800
            ChEBI: 17136
            3DMET: B00679
            NIKKAJI: J13.305A
ATOM        14
            1   C8y C    17.4294  -17.9015
            2   C8y C    17.4294  -16.4993
            3   C5x C    18.6531  -18.6027
            4   C8y C    16.2121  -18.6090
            5   C5x C    18.6404  -15.7855
            6   C8x C    16.2121  -15.8047
            7   C2y C    19.8769  -17.9079
            8   O5x O    18.6531  -19.9921
            9   C8x C    15.0138  -17.9015
            10  O1a O    16.2058  -19.9983
            11  C2x C    19.8704  -16.4930
            12  O5x O    18.6341  -14.4024
            13  C8x C    15.0138  -16.4993
            14  O1a O    21.0814  -18.6027
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    7  11 2
            15    9  13 1
///
ENTRY       C04111                      Compound
NAME        3-(Phosphoacetylamido)-L-alanine
FORMULA     C5H11N2O7P
MASS        242.0304
ENZYME      6.3.1.2 (I)
DBLINKS     PubChem: 6801
            NIKKAJI: J2.746.333I
ATOM        15
            1   P1b P    14.8195  -18.8395
            2   O2b O    14.8132  -17.4774
            3   O1c O    16.2878  -18.8395
            4   O1c O    13.4575  -18.8332
            5   O1c O    14.8132  -20.1954
            6   C1b C    14.8707  -16.1902
            7   C5a C    16.0954  -15.5966
            8   N1b N    17.2201  -16.3589
            9   O5a O    16.1191  -14.2407
            10  C1b C    18.9884  -15.7091
            11  C1c C    20.1318  -16.4776
            12  C6a C    21.4313  -16.0340
            13  N1a N    20.1129  -17.8148
            14  O6a O    22.5374  -16.8213
            15  O6a O    21.4313  -14.6781
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   12  15 2
///
ENTRY       C04112                      Compound
NAME        3-Methyl-cis,cis-hexadienedioate;
            3-Methyl-cis,cis-muconate
FORMULA     C7H8O4
MASS        156.0423
REACTION    R05299 R05300
PATHWAY     ko00622  Toluene and xylene degradation
ENZYME      1.13.11.1       5.5.1.1
DBLINKS     PubChem: 6802
            3DMET: B00680
            NIKKAJI: J738.331B
ATOM        11
            1   C2c C     0.0655   -0.3345
            2   C2b C     0.0655    0.4862
            3   C2b C     0.7759   -0.7448
            4   C1a C    -0.6483   -0.7483
            5   C2b C    -0.6483    0.8931
            6   C6a C     1.4897   -0.3310
            7   C6a C    -1.3586    0.4828
            8   O6a O     2.2034   -0.7379
            9   O6a O     1.4897    0.4931
            10  O6a O    -2.0724    0.8897
            11  O6a O    -1.3586   -0.3448
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    7  11 2
///
ENTRY       C04114                      Compound
NAME        4-(Trimethylammonio)but-2-enoate
FORMULA     C7H13NO2
MASS        143.0946
REACTION    R01925
ENZYME      4.2.1.89
DBLINKS     PubChem: 6803
            ChEBI: 1774
            3DMET: B00681
            NIKKAJI: J526.836B
ATOM        10
            1   C1b C    38.5823  -21.7118
            2   N1d N    39.7333  -22.4810 #+
            3   C2b C    37.3502  -22.3306
            4   C1a C    39.7855  -23.8634
            5   C1a C    41.0521  -22.9148
            6   C2b C    36.1299  -21.7059
            7   C6a C    34.9788  -22.4579
            8   O7a O    33.7121  -21.8389 #-
            9   O6a O    34.9730  -23.7535
            10  C1a C    41.0742  -21.7869
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     2  10 1
///
ENTRY       C04115                      Compound
NAME        4-Carboxy-4-hydroxy-2-oxoadipate;
            4-Hydroxy-4-carboxymethyl-2-oxoglutarate;
            2-Hydroxy-4-oxobutane-1,2,4-tricarboxylate
FORMULA     C7H8O8
MASS        220.0219
REACTION    R00350 R04399 R04478 R04781
PATHWAY     ko00362  Benzoate degradation via hydroxylation
ENZYME      4.1.3.17        4.2.1.80        4.2.1.83        4.2.1.-
DBLINKS     PubChem: 6804
            3DMET: B00682
            NIKKAJI: J2.379.697J
ATOM        15
            1   C1d C    -0.1172   -0.2379
            2   C1b C    -0.1172    0.5241
            3   C1b C    -0.8448   -0.6690
            4   C6a C     0.3172   -0.9414
            5   O1a O    -0.7655    0.4103
            6   C5a C     0.6000    0.9379
            7   C6a C    -1.5552   -0.2552
            8   O6a O    -0.0828   -1.6690
            9   O6a O     1.1414   -0.9172
            10  C6a C     1.3138    0.5241
            11  O5a O     0.6000    1.7621
            12  O6a O    -1.5517    0.5655
            13  O6a O    -2.2724   -0.6724
            14  O6a O     1.3103   -0.3000
            15  O6a O     2.0276    0.9414
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   10  15 2
///
ENTRY       C04116                      Compound
NAME        4-Substituted phenylacetonitrile
FORMULA     C8H6NR
DBLINKS     PubChem: 6805
ATOM        10
            1   C8y C    17.2897  -17.7968
            2   C8x C    17.9907  -19.0060
            3   C8x C    18.0230  -16.5616
            4   C1b C    15.8872  -17.7968
            5   C8x C    19.3867  -19.0188
            6   C8x C    19.3803  -16.5808
            7   C3b C    15.1861  -16.5808
            8   C8y C    20.0814  -17.7968
            9   N3a N    14.4914  -15.3714
            10  R   R    21.4836  -17.7902
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 3
            9     8  10 1
            10    6   8 2
///
ENTRY       C04117                      Compound
NAME        5'-Phospho-RNA 3'-mononucleotide
FORMULA     C10H19O16P3R2(C5H8O6PR)n
DBLINKS     PubChem: 6806
ATOM        44
            1   C1y C     0.4828   -0.2448
            2   C1y C     0.2448    0.4862
            3   C1y C     1.2655   -0.2448
            4   O2b O    -0.0586   -1.2414
            5   O2x O     0.8586    0.9310
            6   C1b C    -0.1241    1.2586
            7   C1y C     1.4897    0.4724
            8   O1a O     1.7172   -0.8621
            9   P1b P    -0.0586   -2.0035
            10  O2b O    -0.8897    1.2586
            11  R   R     2.2241    0.7069
            12  O2b O     1.4690   -2.0172
            13  O1c O     0.0034   -2.7621
            14  O1c O    -0.8241   -2.0035
            15  P1b P    -2.1621    1.2586
            16  C1b C     2.3310   -2.0172
            17  O2b O    -2.1621    2.0241
            18  O1c O    -2.1621    0.4931
            19  O1c O    -2.9241    1.2586
            20  C1y C     2.8517   -2.7793
            21  C1y C    -2.1621    2.7862
            22  C1y C     3.0897   -3.5069
            23  O2x O     3.4655   -2.3345
            24  C1y C    -2.4000    3.5172
            25  C1y C    -1.3793    2.7862
            26  C1y C     3.8724   -3.5069
            27  O2b O     2.5655   -4.3345
            28  C1y C     4.0966   -2.7897
            29  O2x O    -1.7828    3.9621
            30  C1b C    -2.7621    4.2586
            31  C1y C    -1.1552    3.5069
            32  O1a O    -0.9241    2.1724
            33  O1a O     4.3035   -4.2069
            34  P1b P     1.8000   -4.3310
            35  R   R     4.8276   -2.5586
            36  O2b O    -3.5241    4.2586
            37  R   R    -0.4207    3.7345
            38  O1c O     1.0345   -4.3310
            39  O1c O     1.8035   -3.5655
            40  O1c O     1.8000   -5.0966
            41  P1b P    -4.2897    4.2621
            42  O1c O    -5.0586    4.2621
            43  O1c O    -4.2897    5.0310
            44  O1c O    -4.2931    3.4966
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 1
            39   34  40 2
            40   36  41 1
            41   41  42 1
            42   41  43 1
            43   41  44 2
            44    5   7 1
            45   26  28 1
            46   29  31 1
BRACKET     1    -1.5483    0.8483   -1.5483    1.7000
            1     0.6517   -1.5621    0.6517   -2.4103
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C04118                      Compound
NAME        5,8,13,13a-Tetrahydrocolumbamine;
            (S)-Tetrahydrocolumbamine;
            Isocorypalmine;
            (13aS)-5,8,13,13a-Tetrahydro-3,9,10-trimethoxy-6H-
            dibenzo[a,g]quinolizin-2-ol
FORMULA     C20H23NO4
MASS        341.1627
REMARK
REACTION    R03722 R03835 R04077 R04400
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.3.8         1.14.21.5       2.1.1.89        2.1.1.117
DBLINKS     CAS: 483-34-1
            PubChem: 6807
            ChEBI: 17772
            KNApSAcK: C00025632
            3DMET: B01718
            NIKKAJI: J34.147I
ATOM        25
            1   C1y C    28.8347  -16.2814
            2   C8y C    27.5526  -15.6055
            3   N1y N    30.0466  -15.5879
            4   C1x C    28.8463  -17.6739
            5   C8y C    27.6052  -14.2070
            6   C8x C    26.4165  -16.3221
            7   C1x C    31.2586  -16.2697
            8   C1x C    30.0349  -14.1837
            9   C8y C    30.0582  -18.3731
            10  C8x C    26.3815  -13.5135
            11  C1x C    28.8171  -13.4904
            12  C8y C    25.1872  -15.6404
            13  C8y C    31.2586  -17.6682
            14  C8x C    30.0642  -19.7658
            15  C8y C    25.1755  -14.2303
            16  O1a O    23.8585  -16.0948
            17  C8y C    32.4765  -18.3615
            18  C8x C    31.2703  -20.4532
            19  O2a O    23.8237  -13.8108
            20  C8y C    32.4765  -19.7599
            21  O2a O    33.6824  -17.6506
            22  C1a C    22.5882  -14.7606
            23  O2a O    33.6941  -20.4532
            24  C1a C    34.9062  -18.3557
            25  C1a C    34.9119  -19.7483
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 2
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25    8  11 1
            26    9  13 2
            27   12  15 2
            28   18  20 1
///
ENTRY       C04121                      Compound
NAME        CMP-3-deoxy-D-manno-octulosonate;
            CMP-KDO
FORMULA     C17H26N3O15P
MASS        543.1102
REACTION    R03351 R04658 R05074 R06285
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.7.7.38        2.-.-.-
DBLINKS     PubChem: 6808
            ChEBI: 18014
            PDB-CCD: CMK
            3DMET: B04928
            NIKKAJI: J2.746.452A
ATOM        36
            1   C1z C    18.8934  -16.0804
            2   O2x O    17.7512  -15.4190
            3   C1x C    18.8934  -17.3946
            4   O2b O    20.9894  -17.6555
            5   C6a C    20.0222  -15.4190
            6   C1y C    16.6109  -16.0804
            7   C1y C    17.7512  -18.0731
            8   P1b P    22.3107  -17.6555
            9   O6a O    19.9932  -14.1106
            10  O6a O    21.1515  -16.0804
            11  C1y C    16.6109  -17.3946
            12  O1a O    17.7571  -19.3759
            13  O2b O    23.6136  -17.6555
            14  O1c O    22.3107  -19.1038
            15  O1c O    22.3107  -16.1324
            16  C1b C    24.9291  -17.6555
            17  C1y C    26.1744  -18.0443
            18  O2x O    27.2346  -17.2727
            19  C1y C    26.5918  -19.2896
            20  C1y C    28.3119  -18.0615
            21  C1y C    27.9245  -19.2896
            22  O1a O    25.8386  -20.3556
            23  N4y N    29.1468  -15.8652
            24  O1a O    28.6948  -20.3441
            25  C8y C    27.9991  -15.1995
            26  C8x C    30.2933  -15.2225
            27  N5x N    27.9590  -13.8841
            28  O5x O    26.8700  -15.8478
            29  C8x C    30.2933  -13.8898
            30  C8y C    29.1526  -13.2239
            31  N1a N    29.1526  -11.9141
            32  C1c C    15.4124  -15.3677
            33  C1b C    15.4173  -13.9912
            34  O1a O    14.2276  -13.2989
            35  O1a O    15.2017  -18.3548
            36  O1a O    14.2105  -16.0485
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15   13  16 1
            16   17  16 1 #Up
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1 #Down
            22   20  23 1 #Up
            23   21  24 1 #Down
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 2
            29   27  30 2
            30   30  31 1
            31    7  11 1
            32   20  21 1
            33   29  30 1
            34    6  32 1 #Up
            35   32  33 1
            36   33  34 1
            37   11  35 1 #Up
            38   32  36 1 #Down
///
ENTRY       C04122                      Compound
NAME        D-1-Aminopropan-2-ol O-phosphate;
            (R)-1-Aminopropan-2-yl phosphate
FORMULA     C3H10NO4P
MASS        155.0347
REACTION    R06529 R06530
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      4.1.1.81        6.3.1.10
DBLINKS     PubChem: 6809
            ChEBI: 28390
            3DMET: B01719
            NIKKAJI: J933.541B
ATOM        9
            1   P1b P    17.5035  -16.1683
            2   O2b O    17.5163  -17.5763
            3   O1c O    17.5035  -14.7665
            4   O1c O    18.8988  -16.1555
            5   O1c O    16.1018  -16.1747
            6   C1c C    17.5163  -18.9717
            7   C1b C    18.7315  -19.6726
            8   C1a C    16.3075  -19.6726
            9   N1a N    19.9404  -18.9717
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
///
ENTRY       C04125                      Compound
NAME        [Isocitrate dehydrogenase (NADP+)]
FORMULA     C4H6N2O3R2
REACTION    R04401
ENZYME      2.7.11.5
DBLINKS     PubChem: 6811
ATOM        11
            1   C1c C    34.1346  -20.9583
            2   C5a C    32.9182  -21.6626
            3   N1b N    34.1346  -19.5615
            4   C1b C    35.3395  -21.6626
            5   N1b N    31.7076  -20.9583
            6   O5a O    32.9182  -23.0653
            7   C5a C    32.9182  -18.8630
            8   O1a O    36.5502  -20.9583
            9   R   R    30.4970  -21.6626
            10  O5a O    32.9182  -17.4661
            11  R   R    31.7076  -19.5615
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C04126                      Compound
NAME        L-1-Aminopropan-2-ol O-phosphate;
            (S)-1-Aminopropan-2-yl phosphate
FORMULA     C3H10NO4P
MASS        155.0347
DBLINKS     PubChem: 6812
            ChEBI: 28293
            NIKKAJI: J2.746.922A
ATOM        9
            1   P1b P    17.5035  -16.1683
            2   O2b O    17.5163  -17.5763
            3   O1c O    17.5035  -14.7665
            4   O1c O    18.8988  -16.1555
            5   O1c O    16.1018  -16.1747
            6   C1c C    17.5163  -18.9717
            7   C1b C    18.7315  -19.6726
            8   C1a C    16.3075  -19.6726
            9   N1a N    19.9404  -18.9717
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
///
ENTRY       C04128                      Compound
NAME        Low-density lipoprotein L-serine
FORMULA     C4H6N2O3R2
REACTION    R04403
ENZYME      2.7.11.29
DBLINKS     PubChem: 6814
ATOM        11
            1   C1c C    18.9446  -19.4183
            2   C5a C    17.7282  -20.1226
            3   N1b N    18.9446  -18.0215
            4   C1b C    20.1495  -20.1226
            5   N1b N    16.5176  -19.4183
            6   O5a O    17.7282  -21.5253
            7   C5a C    17.7282  -17.3230
            8   O1a O    21.3602  -19.4183
            9   R   R    15.3070  -20.1226
            10  O5a O    17.7282  -15.9261
            11  R   R    16.5176  -18.0215
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C04129                      Compound
NAME        Membrane-derived oligosaccharide
DBLINKS     PubChem: 6815
///
ENTRY       C04130                      Compound
NAME        Methyl 2-diazoacetamidohexanoate
FORMULA     C9H16N3O3
MASS        214.1192
ENZYME      3.4.21.103 (I)
DBLINKS     PubChem: 6816
            NIKKAJI: J2.746.933G
ATOM        15
            1   C1d C     0.2345   -0.0448
            2   C7a C     1.1586    0.3655
            3   N1b N     0.2345   -0.8276
            4   C1b C    -0.4483    0.3483
            5   N3a N     0.2448    0.8690 #+
            6   O7a O     1.8345   -0.0345
            7   O6a O     1.1552    1.1483
            8   C5a C    -0.4483   -1.2241
            9   C1b C    -1.1276   -0.0448
            10  N3a N     0.2448    1.6552
            11  C1a C     2.7862    0.3138
            12  C1a C    -1.1276   -0.8241
            13  O5a O    -0.4414   -2.0069
            14  C1b C    -1.8069    0.3483
            15  C1a C    -2.4897   -0.0448
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 3
            10    6  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   14  15 1
///
ENTRY       C04131                      Compound
NAME        Monoamide of a dicarboxylic acid
FORMULA     C2H3NO3(CH2)n
REACTION    R03804
ENZYME      3.5.1.3
DBLINKS     PubChem: 6817
ATOM        7
            1   C5a C     0.8207   -0.0448
            2   C1b C     0.0000    0.3655
            3   N1a N     0.8207   -0.8724
            4   O5a O     1.5379    0.3655
            5   C6a C    -0.7793   -0.0448
            6   O6a O    -1.4931    0.3655
            7   O6a O    -0.7793   -0.8724
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 2
BRACKET     1    -0.4138   -0.2207   -0.4138    0.5862
            1     0.3552    0.5862    0.3552   -0.2207
            1  n
  ORIGINAL  1    2
  REPEAT    1
///
ENTRY       C04132                      Compound
NAME        N-Acetyl-D-glucosamine 6-sulfate
FORMULA     C8H15NO9S
MASS        301.0468
DBLINKS     PubChem: 6818
            PDB-CCD: NGS
            NIKKAJI: J1.621.310A
ATOM        19
            1   C1y C    19.6352  -17.0774
            2   C1y C    18.4372  -17.7649
            3   C1y C    19.6352  -15.7027
            4   N1b N    20.9027  -17.9287
            5   C1y C    17.2452  -17.0774
            6   O1a O    18.4372  -19.1333
            7   O2x O    18.4372  -15.0153
            8   O1a O    20.8208  -15.0153
            9   C5a C    22.6560  -18.5847
            10  C1y C    17.2452  -15.7027
            11  O1a O    16.0724  -17.7649
            12  C1a C    22.6874  -19.9530
            13  O5a O    23.8226  -17.8594
            14  C1b C    16.2426  -15.1289
            15  O2a O    15.0192  -15.9044
            16  S4a S    13.6445  -15.8982
            17  O1d O    13.6445  -14.5298
            18  O1d O    12.2696  -15.8982
            19  O1d O    13.6319  -17.2729
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18   16  19 2
            19    7  10 1
///
ENTRY       C04133                      Compound
NAME        N-Acetyl-L-glutamate 5-phosphate;
            N-Acetyl-L-glutamyl 5-phosphate
FORMULA     C7H12NO8P
MASS        269.0301
REACTION    R02649 R03443
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.38        2.7.2.8
DBLINKS     PubChem: 6819
            ChEBI: 16878
            PDB-CCD: X2W
            3DMET: B00683
            NIKKAJI: J37.496B
ATOM        17
            1   C1c C    20.5474  -16.7439
            2   C1b C    19.4026  -15.9698
            3   N1b N    20.6111  -18.3366
            4   C6a C    21.8396  -16.2833
            5   C1b C    18.0976  -16.4369
            6   C5a C    19.4021  -19.0273
            7   O6a O    22.9782  -17.0828
            8   O6a O    21.8396  -14.9080
            9   C7a C    17.2278  -15.3558
            10  C1a C    18.2060  -18.3238
            11  O5a O    19.4021  -20.4217
            12  O7a O    15.8717  -15.5862
            13  O6a O    17.7138  -14.0446
            14  P1b P    14.4836  -15.5797
            15  O1c O    13.0892  -15.5797
            16  O1c O    14.4836  -14.1917
            17  O1c O    14.4773  -16.9741
BOND        16
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
///
ENTRY       C04134                      Compound
NAME        N-Acetyl-alpha-D-galactosaminide
FORMULA     C8H14NO6R
DBLINKS     PubChem: 6820
            ChEBI: 28257
ATOM        16
            1   C1y C    18.2833  -16.7477
            2   C1y C    18.2833  -15.3823
            3   C1y C    17.0931  -17.4304
            4   N1b N    19.3294  -17.7811
            5   O2x O    17.0931  -14.6995
            6   O2a O    19.4671  -14.6995
            7   C1y C    15.9155  -16.7477
            8   O1a O    17.0931  -18.7896
            9   C5a C    21.0768  -18.4526
            10  C1y C    15.9155  -15.3823
            11  R   R    20.6447  -15.3823
            12  O1a O    14.7443  -17.4304
            13  C1a C    21.0832  -19.8116
            14  O5a O    22.2483  -17.7572
            15  C1b C    14.7443  -14.6995
            16  O1a O    13.7045  -15.5827
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1
///
ENTRY       C04135                      Compound
NAME        N-Acetyl-beta-D-galactosaminyl-R;
            N-Acetyl-D-galactosaminyl-R
FORMULA     C8H14NO6R
REACTION    R03513
ENZYME      2.4.1.147
DBLINKS     PubChem: 6821
ATOM        16
            1   C1y C    18.2833  -16.7477
            2   C1y C    18.2833  -15.3823
            3   C1y C    17.0931  -17.4304
            4   N1b N    19.3294  -17.7811
            5   O2x O    17.0931  -14.6995
            6   O2a O    19.4671  -14.6995
            7   C1y C    15.9155  -16.7477
            8   O1a O    17.0931  -18.7896
            9   C5a C    20.9368  -18.5226
            10  C1y C    15.9155  -15.3823
            11  R   R    20.6447  -15.3823
            12  O1a O    14.7443  -17.4304
            13  C1a C    20.9432  -20.0216
            14  O5a O    22.1083  -17.7572
            15  C1b C    14.7443  -14.6995
            16  O1a O    13.7045  -15.5827
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   15  16 1
            16    7  10 1
///
ENTRY       C04136                      Compound
NAME        N-Acyl-D-glucosamine 6-phosphate
FORMULA     C7H13NO9PR
REMARK
REACTION    R02770
ENZYME      5.1.3.9
DBLINKS     PubChem: 6822
            ChEBI: 15993
ATOM        19
            1   C1y C    28.8521  -21.1118
            2   C1y C    27.6564  -21.7914
            3   C1y C    28.8521  -19.7400
            4   N1b N    29.9092  -22.1502
            5   C1y C    26.4736  -21.1118
            6   O1a O    27.6564  -23.1569
            7   O2x O    27.6564  -19.0541
            8   O1a O    30.0413  -19.0541
            9   C5a C    31.6587  -22.7480
            10  C1y C    26.4736  -19.7400
            11  O1a O    25.3030  -21.7914
            12  O5a O    32.8353  -22.0494
            13  R   R    31.6649  -24.1197
            14  C1b C    25.3030  -19.0541
            15  O2b O    24.2521  -19.9351
            16  P1b P    22.8742  -19.9351
            17  O1c O    22.8804  -18.5634
            18  O1c O    22.8678  -21.3007
            19  O1c O    21.5087  -19.9351
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Either
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 2
            12    9  13 1
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7  10 1
///
ENTRY       C04137                      Compound
NAME        N2-(D-1-Carboxyethyl)-L-arginine;
            D-Octopine;
            N2-(1-Carboxyethyl)-L-arginine;
            Arginine, N2-(1-carboxyethyl)-, L-;
            D-(+)-Octopine;
            L-Arginine, N2-(1-carboxyethyl)-, (R)-;
            L-Arginine, N2-[(1R)-1-carboxyethyl]-;
            Octopine
FORMULA     C9H18N4O4
MASS        246.1328
COMMENT     Source: Sepioteuthis lessoniana [TAX:34570], Octopus vulgaris
            [TAX:6645]
REACTION    R00562
PATHWAY     ko00330  Arginine and proline metabolism
            ko02010  ABC transporters
ENZYME      1.5.1.11
DBLINKS     CAS: 34522-32-2
            PubChem: 6823
            ChEBI: 15805
            KNApSAcK: C00001549
            3DMET: B04929
            NIKKAJI: J18.376H
ATOM        17
            1   C1c C    20.2875  -17.1845
            2   N1b N    20.3367  -18.5737
            3   C1b C    19.1812  -16.4345
            4   C6a C    21.5416  -16.7418
            5   C1c C    18.7263  -19.6432
            6   C1b C    17.9211  -16.8894
            7   O6a O    22.6295  -17.5103
            8   O6a O    21.5416  -15.4141
            9   C6a C    17.5460  -19.0163
            10  C1a C    18.7323  -20.9772
            11  C1b C    17.0788  -15.8568
            12  O6a O    17.6013  -17.7255
            13  O6a O    16.4089  -19.7233
            14  N1b N    15.3085  -15.8505
            15  C2c C    14.6569  -14.6765
            16  N1a N    13.3661  -14.6396
            17  N2a N    15.3577  -13.4964
BOND        16
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
///
ENTRY       C04138                      Compound
NAME        N(alpha)-gamma-L-Glutamylhistamine;
            Nalpha-gamma-L-glutamylhistamine
FORMULA     C10H16N4O3
MASS        240.1222
REACTION    R07643
ENZYME      6.3.2.18
DBLINKS     PubChem: 6824
            ChEBI: 30307
            NIKKAJI: J1.804.803E
ATOM        17
            1   C8y C    21.1286  -15.9118
            2   C8x C    21.5628  -14.5788
            3   N4x N    20.4239  -13.7486
            4   C8x C    19.2851  -14.5788
            5   N5x N    19.7263  -15.9118
            6   C1b C    22.3335  -16.6023
            7   C1b C    23.5384  -15.9047
            8   N1b N    24.7504  -16.5954
            9   C5a C    25.9622  -15.8978
            10  C1b C    27.1743  -16.5954
            11  C1b C    28.3863  -15.8978
            12  C1c C    29.5981  -16.5954
            13  C6a C    30.8101  -15.8978
            14  O6a O    32.0221  -16.5954
            15  O5a O    25.9622  -14.4956
            16  N1a N    29.5981  -17.9975
            17  O6a O    30.8101  -14.4956
BOND        17
            1     3   4 1
            2     8   9 1
            3     4   5 2
            4     9  10 1
            5     5   1 1
            6    10  11 1
            7    11  12 1
            8     1   6 1
            9    12  13 1
            10    1   2 2
            11   13  14 1
            12    6   7 1
            13    9  15 2
            14    2   3 1
            15   12  16 1 #Up
            16    7   8 1
            17   13  17 2
///
ENTRY       C04141                      Compound
NAME        Phospho-beta-adrenergic receptor;
            [beta-Adrenergic receptor] phosphate
FORMULA     C4H7N2O6PR2
REACTION    R03274
ENZYME      2.7.11.15
DBLINKS     PubChem: 6826
ATOM        15
            1   C1c C    26.3646  -22.0083
            2   C5a C    25.1482  -22.7127
            3   N1b N    26.3646  -20.6115
            4   C1b C    27.5695  -22.7127
            5   N1b N    23.9377  -22.0083
            6   O5a O    25.1482  -24.1153
            7   C5a C    25.1482  -19.9130
            8   O2b O    28.7802  -22.0083
            9   R   R    22.7271  -22.7127
            10  O5a O    25.1482  -18.5161
            11  R   R    23.9377  -20.6115
            12  P1b P    30.1803  -22.0083
            13  O1c O    30.1803  -23.4084
            14  O1c O    31.5803  -22.0083
            15  O1c O    30.1803  -20.6083
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 2
            13   12  14 1
            14   12  15 1
///
ENTRY       C04142                      Compound
NAME        Protein glutamate methyl ester;
            Protein L-glutamate methyl ester;
            Protein L-glutamate O5-methyl ester
FORMULA     C7H10N2O4R2
REACTION    R02623 R02624
ENZYME      2.1.1.80        3.1.1.61
DBLINKS     PubChem: 6827
ATOM        15
            1   N1b N    24.5700  -17.8500
            2   C5a C    25.7600  -17.1500
            3   C1c C    27.0200  -17.8500
            4   C1b C    28.2100  -17.1500
            5   C1b C    29.4000  -17.8500
            6   C7a C    30.6600  -17.1500
            7   R   R    23.1700  -17.8500
            8   O5a O    25.7600  -15.7500
            9   N1b N    27.0200  -19.2500
            10  C5a C    27.0200  -20.6500
            11  O5a O    25.8300  -21.3500
            12  R   R    28.2100  -21.3500
            13  O7a O    31.8500  -17.8500
            14  O6a O    30.6600  -15.7500
            15  C1a C    33.0681  -17.1599
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   7 1
            7     2   8 2
            8     3   9 1 #Down
            9     9  10 1
            10   10  11 2
            11   10  12 1
            12    6  13 1
            13    6  14 2
            14   13  15 1
///
ENTRY       C04143                      Compound
NAME        Protein N(omega)-Methyl-L-arginine
FORMULA     C8H15N5O2R2
DBLINKS     PubChem: 6828
ATOM        17
            1   C1c C    -0.9241    0.0000
            2   C1b C    -0.2103   -0.4138
            3   C5a C    -1.6379   -0.4138
            4   N1b N    -0.9241    0.8241
            5   C1b C     0.5034    0.0000
            6   N1b N    -2.3552    0.0000
            7   O5a O    -1.6379   -1.2379
            8   C5a C    -1.6379    1.2379
            9   C1b C     1.2172   -0.4138
            10  R   R    -3.0690   -0.4138
            11  O5a O    -2.3552    0.8241
            12  R   R    -1.6379    2.0621
            13  N1b N     1.9345    0.0000
            14  C2c C     2.6483   -0.4138
            15  N1b N     3.3621    0.0000
            16  N2a N     2.6483   -1.2379
            17  C1a C     4.0759   -0.4138
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
///
ENTRY       C04144                      Compound
NAME        Tetrahydropteroyltri-L-glutamate
FORMULA     C29H37N9O12
MASS        703.2562
REACTION    R04405
ENZYME      2.1.1.14
DBLINKS     PubChem: 6829
            ChEBI: 17420
            NIKKAJI: J2.747.003C
ATOM        50
            1   N4x N    10.6735  -27.7541
            2   C8y C    10.6735  -29.1634
            3   N5x N    11.8940  -29.8680
            4   C8y C    13.1145  -29.1634
            5   C8y C    13.1145  -27.7541
            6   C8y C    11.8940  -27.0494
            7   N1x N    14.3349  -29.8680
            8   C1x C    15.5554  -29.1634
            9   C1y C    15.5554  -27.7541
            10  N1x N    14.3349  -27.0494
            11  N1a N     9.4531  -29.8680
            12  C1b C    16.7609  -27.0580
            13  N1b N    17.9571  -27.7485
            14  C8y C    19.1558  -27.0564
            15  C8x C    20.3533  -27.7477
            16  C8x C    21.5738  -27.0431
            17  C8y C    21.5738  -25.6338
            18  C8x C    20.3762  -24.9424
            19  C8x C    19.1558  -25.6471
            20  O5x O    11.8940  -25.6403
            21  C5a C    22.8076  -24.9213
            22  N1b N    24.0235  -25.6231
            23  C1c C    25.2124  -24.9366
            24  O5a O    22.8073  -23.5263
            25  C1b C    26.4149  -25.6309
            26  C1b C    27.6104  -24.9405
            27  C5a C    28.8096  -25.6329
            28  N1b N    30.0068  -24.9415
            29  C1c C    31.2051  -25.6334
            30  C1b C    32.4028  -24.9418
            31  C6a C    25.2123  -23.5264
            32  O5a O    28.8097  -27.0491
            33  C6a C    31.2052  -27.0492
            34  C1b C    33.6007  -25.6336
            35  C5a C    34.7985  -24.9419
            36  N1b N    35.9965  -25.6336
            37  C1c C    37.1943  -24.9419
            38  C1b C    38.3923  -25.6336
            39  O5a O    34.7986  -23.5264
            40  C6a C    37.1944  -23.5264
            41  C1b C    39.5901  -24.9419
            42  C6a C    40.7881  -25.6336
            43  O6a O    41.9859  -24.9419
            44  O6a O    40.7882  -27.0492
            45  O6a O    23.9744  -22.8117
            46  O6a O    26.4153  -22.8316
            47  O6a O    38.3951  -22.8331
            48  O6a O    35.9543  -22.8102
            49  O6a O    32.4057  -27.7425
            50  O6a O    29.9648  -27.7655
BOND        52
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13    9  12 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    6  20 2
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   21  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   23  31 1 #Down
            34   27  32 2
            35   29  33 1 #Up
            36   30  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   35  39 2
            42   37  40 1 #Down
            43   38  41 1
            44   41  42 1
            45   42  43 2
            46   42  44 1
            47   31  45 2
            48   31  46 1
            49   40  47 1
            50   40  48 2
            51   33  49 1
            52   33  50 2
///
ENTRY       C04145                      Compound
NAME        all-trans-Nonaprenyl diphosphate;
            Solanesyl pyrophosphate;
            Solanesyl diphosphate
FORMULA     C45H76O7P2
MASS        790.5066
REMARK
REACTION    R07267 R07273 R08747 R08782
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00900  Terpenoid backbone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.11        2.5.1.39        2.5.1.-
DBLINKS     PubChem: 6830
            ChEBI: 18144
            KNApSAcK: C00007289
            3DMET: B01720
            NIKKAJI: J435.278E
ATOM        54
            1   O2b O     8.4000  -13.7900
            2   P1b P     6.8600  -13.8600
            3   O2c O     5.5300  -13.8600
            4   O1c O     6.8600  -12.4600
            5   O1c O     6.8600  -15.2600
            6   P1b P     4.1300  -13.8600
            7   O1c O     2.7300  -13.8600
            8   O1c O     4.1300  -12.4600
            9   O1c O     4.1300  -15.2600
            10  C1b C     9.6124  -13.0900
            11  C2b C    10.8249  -13.7900
            12  C2c C    12.0373  -13.0900
            13  C1b C    13.2497  -13.7900
            14  C1b C    14.4622  -13.0900
            15  C2b C    15.6746  -13.7900
            16  C2c C    16.8870  -13.0900
            17  C1b C    18.0995  -13.7900
            18  C1b C    19.3119  -13.0900
            19  C2b C    20.5244  -13.7900
            20  C2c C    21.7368  -13.0900
            21  C1b C    22.9492  -13.7900
            22  C1b C    24.1617  -13.0900
            23  C2b C    25.3741  -13.7900
            24  C2c C    26.5865  -13.0900
            25  C1b C    27.7990  -13.7900
            26  C1b C    29.0114  -13.0900
            27  C2b C    30.2238  -13.7900
            28  C2c C    31.4363  -13.0900
            29  C1b C    32.6487  -13.7900
            30  C1b C    33.8611  -13.0900
            31  C2b C    35.0736  -13.7900
            32  C2c C    36.2860  -13.0900
            33  C1b C    37.4985  -13.7900
            34  C1b C    38.7109  -13.0900
            35  C2b C    39.9233  -13.7900
            36  C2c C    41.1358  -13.0900
            37  C1b C    42.3482  -13.7900
            38  C1b C    43.5606  -13.0900
            39  C2b C    44.7731  -13.7900
            40  C2c C    45.9855  -13.0900
            41  C1b C    47.1979  -13.7900
            42  C1b C    48.4104  -13.0900
            43  C2b C    49.6228  -13.7900
            44  C2c C    50.8352  -13.0900
            45  C1a C    52.0477  -13.7900
            46  C1a C    12.0373  -11.6900
            47  C1a C    16.8870  -11.6901
            48  C1a C    21.7368  -11.6904
            49  C1a C    26.5865  -11.6901
            50  C1a C    31.4363  -11.6900
            51  C1a C    36.2860  -11.6902
            52  C1a C    41.1358  -11.6902
            53  C1a C    45.9855  -11.6900
            54  C1a C    50.8352  -11.6901
BOND        53
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
            7     6   8 1
            8     6   9 2
            9     1  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 2
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 2
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 2
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 2
            44   44  45 1
            45   12  46 1
            46   16  47 1
            47   20  48 1
            48   24  49 1
            49   28  50 1
            50   32  51 1
            51   36  52 1
            52   40  53 1
            53   44  54 1
///
ENTRY       C04146                      Compound
NAME        all-trans-Octaprenyl diphosphate;
            Farnesylfarnesylgeraniol
FORMULA     C40H68O7P2
MASS        722.444
REMARK
REACTION    R05611 R05615 R05617 R07267
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00900  Terpenoid backbone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.11        2.5.1.74        2.5.1.-
DBLINKS     PubChem: 6831
            ChEBI: 16275
            PDB-CCD: OTP
            3DMET: B01721
            NIKKAJI: J2.167.537G
ATOM        49
            1   O2b O    17.6320   -9.5769
            2   P1b P    16.0935   -9.6468
            3   O2c O    14.7648   -9.6468
            4   O1c O    16.0935   -8.2482
            5   O1c O    16.0935  -11.0455
            6   P1b P    13.3661   -9.6468
            7   O1c O    11.9674   -9.6468
            8   O1c O    13.3661   -8.2482
            9   O1c O    13.3661  -11.0455
            10  C1b C    18.8433   -8.8776
            11  C2b C    20.0546   -9.5769
            12  C2c C    21.2659   -8.8776
            13  C1b C    22.4771   -9.5769
            14  C1b C    23.6885   -8.8776
            15  C2b C    24.8997   -9.5769
            16  C2c C    26.1110   -8.8776
            17  C1b C    27.3223   -9.5769
            18  C1b C    28.5336   -8.8776
            19  C2b C    29.7449   -9.5769
            20  C2c C    30.9562   -8.8776
            21  C1b C    32.1674   -9.5769
            22  C1b C    33.3788   -8.8776
            23  C2b C    34.5900   -9.5769
            24  C2c C    35.8013   -8.8776
            25  C1b C    37.0126   -9.5769
            26  C1b C    38.2239   -8.8776
            27  C2b C    39.4351   -9.5769
            28  C2c C    40.6465   -8.8776
            29  C1b C    41.8577   -9.5769
            30  C1b C    43.0690   -8.8776
            31  C2b C    44.2803   -9.5769
            32  C2c C    45.4916   -8.8776
            33  C1b C    46.7029   -9.5769
            34  C1b C    47.9142   -8.8776
            35  C2b C    49.1254   -9.5769
            36  C2c C    50.3367   -8.8776
            37  C1b C    51.5480   -9.5769
            38  C1b C    52.7592   -8.8776
            39  C2b C    53.9706   -9.5769
            40  C2c C    55.1818   -8.8776
            41  C1a C    56.3931   -9.5769
            42  C1a C    21.2659   -7.4789
            43  C1a C    26.1110   -7.4790
            44  C1a C    30.9562   -7.4793
            45  C1a C    35.8013   -7.4790
            46  C1a C    40.6465   -7.4789
            47  C1a C    45.4916   -7.4791
            48  C1a C    50.3367   -7.4791
            49  C1a C    55.1818   -7.4789
BOND        48
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
            7     6   8 1
            8     6   9 2
            9     1  10 1
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 2
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 2
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 2
            40   40  41 1
            41   12  42 1
            42   16  43 1
            43   20  44 1
            44   24  45 1
            45   28  46 1
            46   32  47 1
            47   36  48 1
            48   40  49 1
///
ENTRY       C04147                      Compound
NAME        alpha-D-Glucosyl-(1,3)-D-mannose
FORMULA     C12H22O11
MASS        342.1162
DBLINKS     PubChem: 6832
            ChEBI: 27554
            NIKKAJI: J2.747.010F
ATOM        23
            1   C1y C    19.7703  -15.7912
            2   O2a O    19.7703  -17.1878
            3   C1y C    18.5540  -15.0962
            4   C1y C    20.9866  -15.0897
            5   C1y C    18.5540  -17.8892
            6   C1y C    18.5540  -13.6867
            7   O1a O    17.3570  -15.7912
            8   C1y C    20.9866  -13.6867
            9   O1a O    22.2029  -15.7912
            10  O2x O    17.3312  -17.1878
            11  C1y C    18.5540  -19.2921
            12  O2x O    19.7703  -12.9917
            13  C1b C    17.3570  -12.9917
            14  O1a O    22.2029  -12.9917
            15  C1y C    16.1213  -17.8892
            16  C1y C    17.3312  -19.9936
            17  O1a O    19.7703  -19.9936
            18  O1a O    16.2822  -13.8926
            19  C1y C    16.1213  -19.2921
            20  C1b C    14.9242  -17.1878
            21  O1a O    17.3312  -21.3902
            22  O1a O    14.9242  -19.9936
            23  O1a O    13.8496  -18.0952
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    8  14 1 #Up
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  12 1
            24   16  19 1
///
ENTRY       C04148                      Compound
NAME        alpha-N-Phenylacetyl-L-glutamine
FORMULA     C13H16N2O4
MASS        264.111
REACTION    R02576
PATHWAY     ko00360  Phenylalanine metabolism
ENZYME      2.3.1.14
DBLINKS     PubChem: 6833
            ChEBI: 17884
            3DMET: B00684
            NIKKAJI: J75.641E
ATOM        19
            1   C1c C    19.4563  -15.4723
            2   N1b N    19.4312  -16.9974
            3   C1b C    18.3329  -14.7066
            4   C6a C    20.7368  -15.0265
            5   C5a C    17.8120  -17.7599
            6   C1b C    17.0462  -15.1773
            7   O6a O    21.8540  -15.8174
            8   O6a O    20.7368  -13.6583
            9   C1b C    17.7930  -19.1217
            10  O5a O    16.6445  -17.0505
            11  C5a C    16.1863  -14.1103
            12  C8y C    16.5755  -19.8436
            13  N1a N    14.8369  -14.3425
            14  O5a O    16.6570  -12.8048
            15  C8x C    15.4080  -19.1343
            16  C8x C    16.5942  -21.2557
            17  C8x C    14.2029  -19.7808
            18  C8x C    15.3514  -21.8646
            19  C8x C    14.1841  -21.1554
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   18  19 2
///
ENTRY       C04149                      Compound
NAME        alpha-Tubulin N6-acetyl-L-lysine
FORMULA     C9H15N3O3R2
REACTION    R04192
ENZYME      2.3.1.108
DBLINKS     PubChem: 6834
ATOM        17
            1   C1c C    25.9751  -22.0388
            2   C5a C    24.7646  -22.7405
            3   N1b N    25.9751  -20.6412
            4   C1b C    27.1854  -22.7405
            5   N1b N    23.5481  -22.0388
            6   O5a O    24.7646  -24.1382
            7   C5a C    24.7646  -19.9395
            8   C1b C    28.3959  -22.0388
            9   R   R    22.3376  -22.7405
            10  O5a O    23.5481  -20.6412
            11  R   R    24.7646  -18.5419
            12  C1b C    29.6064  -22.7405
            13  C1b C    30.8228  -22.0388
            14  N1b N    32.0333  -22.7405
            15  C5a C    33.2458  -22.0405
            16  C1a C    34.4582  -22.7405
            17  O5a O    33.2458  -20.6405
BOND        16
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
///
ENTRY       C04150                      Compound
NAME        beta-D-Mannosylphosphodecaprenol
FORMULA     C56H93O9P
MASS        940.6557
REACTION    R06046 R06074
ENZYME      2.4.1.199
DBLINKS     PubChem: 6835
            NIKKAJI: J2.747.030K
ATOM        66
            1   C1b C    37.1000  -21.4900
            2   C1b C    36.0500  -22.1900
            3   C2c C    34.7900  -21.4900
            4   C1a C    34.7900  -20.0900
            5   C1b C    33.6000  -23.5900
            6   C2b C    33.6000  -22.1900
            7   O2b O    31.8500  -24.6400
            8   C1a C    45.8500  -22.1900
            9   C2c C    44.5900  -21.4900
            10  C2b C    43.3300  -22.1900
            11  C1a C    44.5900  -20.0900
            12  C1b C    42.0700  -21.4900
            13  C1b C    40.8800  -22.1900
            14  C2c C    39.6200  -21.4900
            15  C2b C    38.3600  -22.1900
            16  C1a C    39.6200  -20.0900
            17  P1b P    30.3800  -24.6400
            18  O2b O    28.9100  -24.6400
            19  O1c O    30.3800  -23.1700
            20  O1c O    30.3800  -26.1100
            21  C1y C    27.6976  -25.3400
            22  O2x O    26.5021  -24.6496
            23  C1y C    25.2896  -25.3495
            24  C1y C    25.2894  -26.7495
            25  C1y C    26.4849  -27.4399
            26  C1y C    27.6974  -26.7400
            27  O1a O    26.4847  -28.8398
            28  O1a O    28.9266  -27.4500
            29  C1b C    24.0584  -24.6385
            30  O1a O    24.0666  -27.4554
            31  O1a O    22.8460  -25.3385
            32  C1b C    36.0500  -22.1900
            33  C2c C    34.7900  -21.4900
            34  C1a C    34.7900  -20.0900
            35  C1b C    33.6000  -23.5900
            36  C2b C    33.6000  -22.1900
            37  C1b C    36.0500  -22.1900
            38  C2c C    34.7900  -21.4900
            39  C1a C    34.7900  -20.0900
            40  C1b C    33.6000  -23.5900
            41  C2b C    33.6000  -22.1900
            42  C1b C    36.0500  -22.1900
            43  C2c C    34.7900  -21.4900
            44  C1a C    34.7900  -20.0900
            45  C1b C    33.6000  -23.5900
            46  C2b C    33.6000  -22.1900
            47  C1b C    36.0500  -22.1900
            48  C2c C    34.7900  -21.4900
            49  C1a C    34.7900  -20.0900
            50  C1b C    33.6000  -23.5900
            51  C2b C    33.6000  -22.1900
            52  C1b C    36.0500  -22.1900
            53  C2c C    34.7900  -21.4900
            54  C1a C    34.7900  -20.0900
            55  C1b C    33.6000  -23.5900
            56  C2b C    33.6000  -22.1900
            57  C1b C    36.0500  -22.1900
            58  C2c C    34.7900  -21.4900
            59  C1a C    34.7900  -20.0900
            60  C1b C    33.6000  -23.5900
            61  C2b C    33.6000  -22.1900
            62  C1b C    36.0500  -22.1900
            63  C2c C    34.7900  -21.4900
            64  C1a C    34.7900  -20.0900
            65  C1b C    33.6000  -23.5900
            66  C2b C    33.6000  -22.1900
BOND        66
            1     8   9 1
            2     9  10 2
            3     9  11 1
            4    10  12 1
            5    12  13 1
            6    13  14 1
            7    14  15 2
            8    14  16 1
            9    15   1 1
            10    7  17 1
            11   17  18 1
            12   17  19 1
            13   17  20 2
            14   21  18 1 #Up
            15   21  22 1
            16   22  23 1
            17   23  24 1
            18   24  25 1
            19   25  26 1
            20   21  26 1
            21   25  27 1 #Up
            22   26  28 1 #Up
            23   23  29 1 #Up
            24   24  30 1 #Down
            25   29  31 1
            26    1   2 1
            27    3   4 1
            28    3   2 1
            29    5   6 1
            30    6   3 2
            31    5  32 1
            32   33  34 1
            33   33  32 1
            34   35  36 1
            35   36  33 2
            36   35  37 1
            37   38  39 1
            38   38  37 1
            39   40  41 1
            40   41  38 2
            41   40  42 1
            42   43  44 1
            43   43  42 1
            44   45  46 1
            45   46  43 2
            46   45  47 1
            47   48  49 1
            48   48  47 1
            49   50  51 1
            50   51  48 2
            51   50  52 1
            52   53  54 1
            53   53  52 1
            54   55  56 1
            55   56  53 2
            56   55  57 1
            57   58  59 1
            58   58  57 1
            59   60  61 1
            60   61  58 2
            61   60  62 1
            62   63  64 1
            63   63  62 1
            64   65  66 1
            65   66  63 2
            66   65   7 1
BRACKET     1    33.3200  -24.7100   33.3200  -19.4600
            1    36.2600  -19.4600   36.2600  -24.7100
            1  8
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1   32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47
            1   48  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63
            1   64  65  66
///
ENTRY       C04152                      Compound
NAME        rRNA containing N1-methylguanine
FORMULA     C11H16N5O8P(C5H8O6PR)n(C5H8O6PR)n
COMMENT     position 745 in E.coli 23S rRNA
REACTION    R07233
ENZYME      2.1.1.51
DBLINKS     PubChem: 6836
ATOM        51
            1   C1y C    28.5600  -24.7800
            2   C1y C    29.9600  -24.7800
            3   C1y C    30.3800  -23.4500
            4   C1y C    29.2600  -22.6100
            5   O2x O    28.1400  -23.4500
            6   O2b O    30.9400  -25.7600
            7   C1b C    27.3700  -25.4800
            8   R   R    28.5600  -21.4200
            9   O2b O    25.9700  -25.4800
            10  P1b P    24.5700  -25.4800
            11  O1c O    24.5700  -26.8800
            12  O1c O    24.5700  -24.0800
            13  O1c O    23.1700  -25.4800
            14  C1y C    37.8700  -25.0600
            15  C1y C    39.2700  -25.0600
            16  C1y C    39.6900  -23.7300
            17  C1y C    38.5700  -22.8900
            18  O2x O    37.4500  -23.7300
            19  O2b O    40.0400  -25.9000
            20  C1b C    36.6800  -25.7600
            21  O2b O    35.2800  -25.7600
            22  P1b P    33.8800  -25.7600
            23  O1c O    33.8800  -27.1600
            24  O1c O    33.8800  -24.3600
            25  C1y C    46.5500  -25.2000
            26  C1y C    47.9500  -25.2000
            27  C1y C    48.3700  -23.8700
            28  C1y C    47.2500  -23.0300
            29  O2x O    46.1300  -23.8700
            30  O1a O    48.9300  -26.1800
            31  C1b C    45.3600  -25.9000
            32  R   R    46.5500  -21.8400
            33  O2b O    43.9600  -25.9000
            34  P1b P    42.5600  -25.9000
            35  O1c O    42.5600  -27.3000
            36  O1c O    42.5600  -24.5000
            37  C8y C    37.9400  -19.3200
            38  C8y C    37.9400  -20.7200
            39  N5x N    36.7500  -21.4200
            40  C8y C    35.4900  -20.7200
            41  N4y N    35.4900  -19.3200
            42  C8y C    36.7500  -18.6200
            43  N4y N    39.2700  -21.1400
            44  C8x C    40.1100  -20.0200
            45  N5x N    39.2700  -18.9000
            46  O5x O    36.7500  -17.2200
            47  O1a O    31.3699  -22.4601
            48  O1a O    40.4699  -22.6001
            49  O1a O    49.3599  -22.8801
            50  N1a N    34.2776  -21.4200
            51  C1a C    34.2776  -18.6200
BOND        55
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 1
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   42  46 2
            50   17  43 1 #Up
            51    3  47 1 #Down
            52   16  48 1 #Down
            53   27  49 1 #Down
            54   40  50 1
            55   41  51 1
BRACKET     1    24.2200  -28.1400   24.2200  -20.7900
            1    32.2000  -20.7900   32.2000  -28.1400
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  48
  REPEAT    1
            2    42.1400  -28.5600   42.1400  -21.2100
            2    50.3300  -21.2100   50.3300  -28.5600
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  50
  REPEAT    2
///
ENTRY       C04153                      Compound
NAME        rRNA containing N2-methylguanine
FORMULA     C11H16N5O8P(C5H8O6PR)n(C5H8O6PR)n
REACTION    R07234
ENZYME      2.1.1.52
DBLINKS     PubChem: 6837
ATOM        51
            1   C1y C    28.5600  -24.7800
            2   C1y C    29.9600  -24.7800
            3   C1y C    30.3800  -23.4500
            4   C1y C    29.2600  -22.6100
            5   O2x O    28.1400  -23.4500
            6   O2b O    30.9400  -25.7600
            7   C1b C    27.3700  -25.4800
            8   R   R    28.5600  -21.4200
            9   O2b O    25.9700  -25.4800
            10  P1b P    24.5700  -25.4800
            11  O1c O    24.5700  -26.8800
            12  O1c O    24.5700  -24.0800
            13  O1c O    23.1700  -25.4800
            14  C1y C    37.8700  -25.0600
            15  C1y C    39.2700  -25.0600
            16  C1y C    39.6900  -23.7300
            17  C1y C    38.5700  -22.8900
            18  O2x O    37.4500  -23.7300
            19  O2b O    40.0400  -25.9000
            20  C1b C    36.6800  -25.7600
            21  O2b O    35.2800  -25.7600
            22  P1b P    33.8800  -25.7600
            23  O1c O    33.8800  -27.1600
            24  O1c O    33.8800  -24.3600
            25  C1y C    46.5500  -25.2000
            26  C1y C    47.9500  -25.2000
            27  C1y C    48.3700  -23.8700
            28  C1y C    47.2500  -23.0300
            29  O2x O    46.1300  -23.8700
            30  O1a O    48.9300  -26.1800
            31  C1b C    45.3600  -25.9000
            32  R   R    46.5500  -21.8400
            33  O2b O    43.9600  -25.9000
            34  P1b P    42.5600  -25.9000
            35  O1c O    42.5600  -27.3000
            36  O1c O    42.5600  -24.5000
            37  C8y C    38.5700  -18.5500
            38  C8y C    38.5700  -19.9500
            39  N5x N    37.3800  -20.6500
            40  C8y C    36.1200  -19.9500
            41  N4x N    36.1200  -18.5500
            42  C8y C    37.3800  -17.8500
            43  N4y N    39.9000  -20.3700
            44  C8x C    40.7400  -19.2500
            45  N5x N    39.9000  -18.1300
            46  O5x O    37.3800  -16.4500
            47  O1a O    31.3699  -22.4601
            48  O1a O    40.4699  -22.6001
            49  O1a O    49.3599  -22.8801
            50  N1b N    34.9076  -20.6500
            51  C1a C    33.6951  -19.9500
BOND        55
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 1
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   42  46 2
            50   17  43 1 #Up
            51    3  47 1 #Down
            52   16  48 1 #Down
            53   27  49 1 #Down
            54   40  50 1
            55   50  51 1
BRACKET     1    24.2200  -28.1400   24.2200  -20.7900
            1    32.3400  -20.7900   32.3400  -28.1400
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  48
  REPEAT    1
            2    42.1400  -28.5600   42.1400  -21.2100
            2    50.3300  -21.2100   50.3300  -28.5600
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  50
  REPEAT    2
///
ENTRY       C04154                      Compound
NAME        rRNA containing N6-methyladenine;
            rRNA(N6-methyladenine)
FORMULA     C11H16N5O7P(C5H8O6PR)n(C5H8O6PR)n
COMMENT     position 1618 in E.coli 23S rRNA
REACTION    R07232
ENZYME      2.1.1.48
DBLINKS     PubChem: 6838
ATOM        50
            1   C1y C    18.3400  -23.3800
            2   C1y C    19.7400  -23.3800
            3   C1y C    20.1600  -22.0500
            4   C1y C    19.0400  -21.2100
            5   O2x O    17.9200  -22.0500
            6   O2b O    20.7200  -24.3600
            7   C1b C    17.1500  -24.0800
            8   R   R    18.3400  -20.0200
            9   O2b O    15.7500  -24.0800
            10  P1b P    14.3500  -24.0800
            11  O1c O    14.3500  -25.4800
            12  O1c O    14.3500  -22.6800
            13  O1c O    12.9500  -24.0800
            14  C1y C    27.6500  -23.6600
            15  C1y C    29.0500  -23.6600
            16  C1y C    29.4700  -22.3300
            17  C1y C    28.3500  -21.4900
            18  O2x O    27.2300  -22.3300
            19  O2b O    29.8200  -24.5000
            20  C1b C    26.4600  -24.3600
            21  O2b O    25.0600  -24.3600
            22  P1b P    23.6600  -24.3600
            23  O1c O    23.6600  -25.7600
            24  O1c O    23.6600  -22.9600
            25  C1y C    36.3300  -23.8000
            26  C1y C    37.7300  -23.8000
            27  C1y C    38.1500  -22.4700
            28  C1y C    37.0300  -21.6300
            29  O2x O    35.9100  -22.4700
            30  O1a O    38.7100  -24.7800
            31  C1b C    35.1400  -24.5000
            32  R   R    36.3300  -20.4400
            33  O2b O    33.7400  -24.5000
            34  P1b P    32.3400  -24.5000
            35  O1c O    32.3400  -25.9000
            36  O1c O    32.3400  -23.1000
            37  C8y C    26.6000  -18.4100
            38  C8y C    26.6000  -19.8100
            39  N5x N    25.4100  -20.5100
            40  C8x C    24.1500  -19.8100
            41  N5x N    24.1500  -18.4100
            42  C8y C    25.4100  -17.7100
            43  N4y N    27.9300  -20.2300
            44  C8x C    28.7700  -19.1100
            45  N5x N    27.9300  -17.9900
            46  N1b N    25.4100  -16.3100
            47  O1a O    21.1499  -21.0601
            48  O1a O    30.2499  -21.2001
            49  O1a O    39.1399  -21.4801
            50  C1a C    26.6224  -15.6100
BOND        54
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   42  46 1
            50   17  43 1 #Up
            51    3  47 1 #Down
            52   16  48 1 #Down
            53   27  49 1 #Down
            54   46  50 1
BRACKET     1    14.0000  -26.7400   14.0000  -19.3900
            1    22.1200  -19.3900   22.1200  -26.7400
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  48
  REPEAT    1
            2    31.9900  -27.1600   31.9900  -19.8100
            2    40.1100  -19.8100   40.1100  -27.1600
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  50
  REPEAT    2
///
ENTRY       C04155                      Compound
NAME        tRNA containing 5-methylcytosine
FORMULA     C10H16N3O8P(C5H8O6PR)n(C5H8O6PR)n
REACTION    R00595
ENZYME      2.1.1.29
DBLINKS     PubChem: 6839
ATOM        48
            1   C1y C    18.3400  -23.3100
            2   C1y C    19.7400  -23.3100
            3   C1y C    20.1600  -21.9800
            4   C1y C    19.0400  -21.1400
            5   O2x O    17.9200  -21.9800
            6   O2b O    20.7200  -24.2900
            7   C1b C    17.1500  -24.0100
            8   R   R    18.3400  -19.9500
            9   O2b O    15.7500  -24.0100
            10  P1b P    14.3500  -24.0100
            11  O1c O    14.3500  -25.4100
            12  O1c O    14.3500  -22.6100
            13  O1c O    12.9500  -24.0100
            14  C1y C    27.6500  -23.5900
            15  C1y C    29.0500  -23.5900
            16  C1y C    29.4700  -22.2600
            17  C1y C    28.3500  -21.4200
            18  O2x O    27.2300  -22.2600
            19  O2b O    29.8200  -24.4300
            20  C1b C    26.4600  -24.2900
            21  O2b O    25.0600  -24.2900
            22  P1b P    23.6600  -24.2900
            23  O1c O    23.6600  -25.6900
            24  O1c O    23.6600  -22.8900
            25  C1y C    36.3300  -23.7300
            26  C1y C    37.7300  -23.7300
            27  C1y C    38.1500  -22.4000
            28  C1y C    37.0300  -21.5600
            29  O2x O    35.9100  -22.4000
            30  O1a O    38.7100  -24.7100
            31  C1b C    35.1400  -24.4300
            32  R   R    36.3300  -20.3700
            33  O2b O    33.7400  -24.4300
            34  P1b P    32.3400  -24.4300
            35  O1c O    32.3400  -25.8300
            36  O1c O    32.3400  -23.0300
            37  O1a O    21.1499  -20.9901
            38  O1a O    30.4599  -21.2701
            39  O1a O    39.1399  -21.4101
            40  C8y C    26.5300  -17.7800
            41  C8x C    26.5300  -19.1800
            42  N4y N    27.7424  -19.8800
            43  C8y C    28.9549  -19.1800
            44  N5x N    28.9549  -17.7800
            45  C8y C    27.7424  -17.0800
            46  O5x O    30.1673  -19.8800
            47  N1a N    27.7424  -15.6800
            48  C1a C    25.3176  -17.0800
BOND        51
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39    3  37 1 #Down
            40   16  38 1 #Down
            41   27  39 1 #Down
            42   40  41 2
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 2
            47   40  45 1
            48   43  46 2
            49   45  47 1
            50   17  42 1 #Up
            51   40  48 1
BRACKET     1    14.0000  -26.6700   14.0000  -19.3200
            1    22.1200  -19.3200   22.1200  -26.6700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  38
  REPEAT    1
            2    31.9900  -27.0900   31.9900  -19.7400
            2    40.1100  -19.7400   40.1100  -27.0900
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  40
  REPEAT    2
///
ENTRY       C04156                      Compound
NAME        tRNA containing N1-methyladenine
FORMULA     C11H16N5O7P(C5H8O6PR)n(C5H8O6PR)n
REACTION    R00596
ENZYME      2.1.1.36
DBLINKS     PubChem: 6840
ATOM        50
            1   C1y C    18.3400  -23.3800
            2   C1y C    19.7400  -23.3800
            3   C1y C    20.1600  -22.0500
            4   C1y C    19.0400  -21.2100
            5   O2x O    17.9200  -22.0500
            6   O2b O    20.7200  -24.3600
            7   C1b C    17.1500  -24.0800
            8   R   R    18.3400  -20.0200
            9   O2b O    15.7500  -24.0800
            10  P1b P    14.3500  -24.0800
            11  O1c O    14.3500  -25.4800
            12  O1c O    14.3500  -22.6800
            13  O1c O    12.9500  -24.0800
            14  C1y C    27.6500  -23.6600
            15  C1y C    29.0500  -23.6600
            16  C1y C    29.4700  -22.3300
            17  C1y C    28.3500  -21.4900
            18  O2x O    27.2300  -22.3300
            19  O2b O    29.8200  -24.5000
            20  C1b C    26.4600  -24.3600
            21  O2b O    25.0600  -24.3600
            22  P1b P    23.6600  -24.3600
            23  O1c O    23.6600  -25.7600
            24  O1c O    23.6600  -22.9600
            25  C1y C    36.3300  -23.8000
            26  C1y C    37.7300  -23.8000
            27  C1y C    38.1500  -22.4700
            28  C1y C    37.0300  -21.6300
            29  O2x O    35.9100  -22.4700
            30  O1a O    38.7100  -24.7800
            31  C1b C    35.1400  -24.5000
            32  R   R    36.3300  -20.4400
            33  O2b O    33.7400  -24.5000
            34  P1b P    32.3400  -24.5000
            35  O1c O    32.3400  -25.9000
            36  O1c O    32.3400  -23.1000
            37  C8y C    26.6000  -18.4100
            38  C8y C    26.6000  -19.8100
            39  N5x N    25.4100  -20.5100
            40  C8x C    24.1500  -19.8100
            41  N4y N    24.1500  -18.4100
            42  C8y C    25.4100  -17.7100
            43  N4y N    27.9300  -20.2300
            44  C8x C    28.7700  -19.1100
            45  N5x N    27.9300  -17.9900
            46  N2a N    25.4100  -16.3100
            47  O1a O    21.1499  -21.0601
            48  O1a O    30.2499  -21.2001
            49  O1a O    39.1399  -21.4801
            50  C1a C    22.9376  -17.7100
BOND        54
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 1
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   42  46 2
            50   17  43 1 #Up
            51    3  47 1 #Down
            52   16  48 1 #Down
            53   27  49 1 #Down
            54   41  50 1
BRACKET     1    14.0000  -26.7400   14.0000  -19.3900
            1    22.1200  -19.3900   22.1200  -26.7400
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  48
  REPEAT    1
            2    31.9900  -27.1600   31.9900  -19.8100
            2    40.1100  -19.8100   40.1100  -27.1600
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  50
  REPEAT    2
///
ENTRY       C04157                      Compound
NAME        tRNA containing N1-methylguanine
FORMULA     C11H16N5O8P(C5H8O6PR)n(C5H8O6PR)n
COMMENT     position 37 in E.coli tRNA
REACTION    R00597
ENZYME      2.1.1.31
DBLINKS     PubChem: 6841
ATOM        51
            1   C1y C    18.3400  -23.0300
            2   C1y C    19.7400  -23.0300
            3   C1y C    20.1600  -21.7000
            4   C1y C    19.0400  -20.8600
            5   O2x O    17.9200  -21.7000
            6   O2b O    20.7200  -24.0100
            7   C1b C    17.1500  -23.7300
            8   R   R    18.3400  -19.6700
            9   O2b O    15.7500  -23.7300
            10  P1b P    14.3500  -23.7300
            11  O1c O    14.3500  -25.1300
            12  O1c O    14.3500  -22.3300
            13  O1c O    12.9500  -23.7300
            14  C1y C    27.6500  -23.3100
            15  C1y C    29.0500  -23.3100
            16  C1y C    29.4700  -21.9800
            17  C1y C    28.3500  -21.1400
            18  O2x O    27.2300  -21.9800
            19  O2b O    29.8200  -24.1500
            20  C1b C    26.4600  -24.0100
            21  O2b O    25.0600  -24.0100
            22  P1b P    23.6600  -24.0100
            23  O1c O    23.6600  -25.4100
            24  O1c O    23.6600  -22.6100
            25  C1y C    36.3300  -23.4500
            26  C1y C    37.7300  -23.4500
            27  C1y C    38.1500  -22.1200
            28  C1y C    37.0300  -21.2800
            29  O2x O    35.9100  -22.1200
            30  O1a O    38.7100  -24.4300
            31  C1b C    35.1400  -24.1500
            32  R   R    36.3300  -20.0900
            33  O2b O    33.7400  -24.1500
            34  P1b P    32.3400  -24.1500
            35  O1c O    32.3400  -25.5500
            36  O1c O    32.3400  -22.7500
            37  C8y C    27.9300  -17.9900
            38  C8y C    27.9300  -19.3900
            39  N5x N    26.7400  -20.0900
            40  C8y C    25.4800  -19.3900
            41  N4y N    25.4800  -17.9900
            42  C8y C    26.7400  -17.2900
            43  N4y N    29.2600  -19.8100
            44  C8x C    30.1000  -18.6900
            45  N5x N    29.2600  -17.5700
            46  N1a N    24.2900  -20.0900
            47  O5x O    26.7400  -15.8900
            48  O1a O    21.1499  -20.7101
            49  O1a O    30.4599  -20.9901
            50  O1a O    39.1399  -21.1301
            51  C1a C    24.2676  -17.2900
BOND        55
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 1
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   40  46 1
            50   42  47 2
            51   17  43 1 #Up
            52    3  48 1 #Down
            53   16  49 1 #Down
            54   27  50 1 #Down
            55   41  51 1
BRACKET     1    14.0000  -26.3900   14.0000  -19.0400
            1    22.1200  -19.0400   22.1200  -26.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  49
  REPEAT    1
            2    31.9900  -26.8100   31.9900  -19.4600
            2    40.1100  -19.4600   40.1100  -26.8100
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  51
  REPEAT    2
///
ENTRY       C04158                      Compound
NAME        tRNA containing N2-methylguanine
FORMULA     C11H16N5O8P(C5H8O6PR)n(C5H8O6PR)n
REACTION    R00598
ENZYME      2.1.1.32
DBLINKS     PubChem: 6842
ATOM        51
            1   C1y C    18.3400  -23.0300
            2   C1y C    19.7400  -23.0300
            3   C1y C    20.1600  -21.7000
            4   C1y C    19.0400  -20.8600
            5   O2x O    17.9200  -21.7000
            6   O2b O    20.7200  -24.0100
            7   C1b C    17.1500  -23.7300
            8   R   R    18.3400  -19.6700
            9   O2b O    15.7500  -23.7300
            10  P1b P    14.3500  -23.7300
            11  O1c O    14.3500  -25.1300
            12  O1c O    14.3500  -22.3300
            13  O1c O    12.9500  -23.7300
            14  C1y C    27.6500  -23.3100
            15  C1y C    29.0500  -23.3100
            16  C1y C    29.4700  -21.9800
            17  C1y C    28.3500  -21.1400
            18  O2x O    27.2300  -21.9800
            19  O2b O    29.8200  -24.1500
            20  C1b C    26.4600  -24.0100
            21  O2b O    25.0600  -24.0100
            22  P1b P    23.6600  -24.0100
            23  O1c O    23.6600  -25.4100
            24  O1c O    23.6600  -22.6100
            25  C1y C    36.3300  -23.4500
            26  C1y C    37.7300  -23.4500
            27  C1y C    38.1500  -22.1200
            28  C1y C    37.0300  -21.2800
            29  O2x O    35.9100  -22.1200
            30  O1a O    38.7100  -24.4300
            31  C1b C    35.1400  -24.1500
            32  R   R    36.3300  -20.0900
            33  O2b O    33.7400  -24.1500
            34  P1b P    32.3400  -24.1500
            35  O1c O    32.3400  -25.5500
            36  O1c O    32.3400  -22.7500
            37  C8y C    27.9300  -17.9900
            38  C8y C    27.9300  -19.3900
            39  N5x N    26.7400  -20.0900
            40  C8y C    25.4800  -19.3900
            41  N4x N    25.4800  -17.9900
            42  C8y C    26.7400  -17.2900
            43  N4y N    29.2600  -19.8100
            44  C8x C    30.1000  -18.6900
            45  N5x N    29.2600  -17.5700
            46  N1b N    24.3600  -19.8800
            47  O5x O    26.7400  -15.8900
            48  O1a O    21.1499  -20.7101
            49  O1a O    30.4599  -20.9901
            50  O1a O    39.1399  -21.1301
            51  C1a C    23.2301  -18.3301
BOND        55
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 1
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   40  46 1
            50   42  47 2
            51   17  43 1 #Up
            52    3  48 1 #Down
            53   16  49 1 #Down
            54   27  50 1 #Down
            55   46  51 1
BRACKET     1    14.0000  -26.3900   14.0000  -19.0400
            1    22.1200  -19.0400   22.1200  -26.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  49
  REPEAT    1
            2    31.9900  -26.8100   31.9900  -19.4600
            2    40.1100  -19.4600   40.1100  -26.8100
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  51
  REPEAT    2
///
ENTRY       C04159                      Compound
NAME        tRNA containing N6-methyladenine
FORMULA     C11H16N5O7P(C5H8O6PR)n(C5H8O6PR)n
REACTION    R00599
ENZYME      2.1.1.55
DBLINKS     PubChem: 6843
ATOM        50
            1   C1y C    18.3400  -23.0300
            2   C1y C    19.7400  -23.0300
            3   C1y C    20.1600  -21.7000
            4   C1y C    19.0400  -20.8600
            5   O2x O    17.9200  -21.7000
            6   O2b O    20.7200  -24.0100
            7   C1b C    17.1500  -23.7300
            8   R   R    18.3400  -19.6700
            9   O2b O    15.7500  -23.7300
            10  P1b P    14.3500  -23.7300
            11  O1c O    14.3500  -25.1300
            12  O1c O    14.3500  -22.3300
            13  O1c O    12.9500  -23.7300
            14  C1y C    27.6500  -23.3100
            15  C1y C    29.0500  -23.3100
            16  C1y C    29.4700  -21.9800
            17  C1y C    28.3500  -21.1400
            18  O2x O    27.2300  -21.9800
            19  O2b O    29.8200  -24.1500
            20  C1b C    26.4600  -24.0100
            21  O2b O    25.0600  -24.0100
            22  P1b P    23.6600  -24.0100
            23  O1c O    23.6600  -25.4100
            24  O1c O    23.6600  -22.6100
            25  C1y C    36.3300  -23.4500
            26  C1y C    37.7300  -23.4500
            27  C1y C    38.1500  -22.1200
            28  C1y C    37.0300  -21.2800
            29  O2x O    35.9100  -22.1200
            30  O1a O    38.7100  -24.4300
            31  C1b C    35.1400  -24.1500
            32  R   R    36.3300  -20.0900
            33  O2b O    33.7400  -24.1500
            34  P1b P    32.3400  -24.1500
            35  O1c O    32.3400  -25.5500
            36  O1c O    32.3400  -22.7500
            37  C8y C    26.6000  -18.0600
            38  C8y C    26.6000  -19.4600
            39  N5x N    25.4100  -20.1600
            40  C8x C    24.1500  -19.4600
            41  N5x N    24.1500  -18.0600
            42  C8y C    25.4100  -17.3600
            43  N4y N    27.9300  -19.8800
            44  C8x C    28.7700  -18.7600
            45  N5x N    27.9300  -17.6400
            46  N1b N    25.4100  -15.9600
            47  O1a O    21.1499  -20.7101
            48  O1a O    30.2499  -20.8501
            49  O1a O    39.1399  -21.1301
            50  C1a C    26.6224  -15.2600
BOND        54
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   42  46 1
            50   17  43 1 #Up
            51    3  47 1 #Down
            52   16  48 1 #Down
            53   27  49 1 #Down
            54   46  50 1
BRACKET     1    14.0000  -26.3900   14.0000  -19.0400
            1    22.1200  -19.0400   22.1200  -26.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  48
  REPEAT    1
            2    31.9900  -26.8100   31.9900  -19.4600
            2    40.1100  -19.4600   40.1100  -26.8100
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  50
  REPEAT    2
///
ENTRY       C04160                      Compound
NAME        tRNA containing N7-methylguanine
FORMULA     C11H16N5O8P(C5H8O6PR)n(C5H8O6PR)n
REACTION    R00600
ENZYME      2.1.1.33
DBLINKS     PubChem: 6844
ATOM        51
            1   C1y C    18.3400  -23.0300
            2   C1y C    19.7400  -23.0300
            3   C1y C    20.1600  -21.7000
            4   C1y C    19.0400  -20.8600
            5   O2x O    17.9200  -21.7000
            6   O2b O    20.7200  -24.0100
            7   C1b C    17.1500  -23.7300
            8   R   R    18.3400  -19.6700
            9   O2b O    15.7500  -23.7300
            10  P1b P    14.3500  -23.7300
            11  O1c O    14.3500  -25.1300
            12  O1c O    14.3500  -22.3300
            13  O1c O    12.9500  -23.7300
            14  C1y C    27.6500  -23.3100
            15  C1y C    29.0500  -23.3100
            16  C1y C    29.4700  -21.9800
            17  C1y C    28.3500  -21.1400
            18  O2x O    27.2300  -21.9800
            19  O2b O    29.8200  -24.1500
            20  C1b C    26.4600  -24.0100
            21  O2b O    25.0600  -24.0100
            22  P1b P    23.6600  -24.0100
            23  O1c O    23.6600  -25.4100
            24  O1c O    23.6600  -22.6100 #-
            25  C1y C    36.3300  -23.4500
            26  C1y C    37.7300  -23.4500
            27  C1y C    38.1500  -22.1200
            28  C1y C    37.0300  -21.2800
            29  O2x O    35.9100  -22.1200
            30  O1a O    38.7100  -24.4300
            31  C1b C    35.1400  -24.1500
            32  R   R    36.3300  -20.0900
            33  O2b O    33.7400  -24.1500
            34  P1b P    32.3400  -24.1500
            35  O1c O    32.3400  -25.5500
            36  O1c O    32.3400  -22.7500
            37  C8y C    27.9300  -17.9900
            38  C8y C    27.9300  -19.3900
            39  N5x N    26.7400  -20.0900
            40  C8y C    25.4800  -19.3900
            41  N4x N    25.4800  -17.9900
            42  C8y C    26.7400  -17.2900
            43  N4y N    29.2600  -19.8100
            44  C8x C    30.1000  -18.6900
            45  N5y N    29.2600  -17.5700 #+
            46  N1a N    24.2900  -20.0900
            47  O5x O    26.7400  -15.8900
            48  O1a O    21.1499  -20.7101
            49  O1a O    30.4599  -20.9901
            50  O1a O    39.1399  -21.1301
            51  C1a C    29.2600  -16.1700
BOND        55
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 1
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   40  46 1
            50   42  47 2
            51   17  43 1 #Up
            52    3  48 1 #Down
            53   16  49 1 #Down
            54   27  50 1 #Down
            55   45  51 1
BRACKET     1    14.0000  -26.3900   14.0000  -19.0400
            1    22.1200  -19.0400   22.1200  -26.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  49
  REPEAT    1
            2    31.9900  -26.8100   31.9900  -19.4600
            2    40.1100  -19.4600   40.1100  -26.8100
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  51
  REPEAT    2
///
ENTRY       C04161                      Compound
NAME        tRNA containing a thionucleotide
REACTION    R03923
ENZYME      2.8.1.4
DBLINKS     PubChem: 6845
///
ENTRY       C04164                      Compound
NAME        trans-Cinnamoyl beta-D-glucoside;
            1-O-trans-Cinnamoyl-beta-D-glucopyranose
FORMULA     C15H18O7
MASS        310.1053
REACTION    R02256 R04409 R04410 R04411 R05061
ENZYME      2.3.1.152       2.4.1.177
DBLINKS     PubChem: 6846
            ChEBI: 16279
            NIKKAJI: J741.380G
ATOM        22
            1   C1y C    -0.4241    1.1517
            2   O2x O    -1.1414    1.5655
            3   C1y C    -0.4241    0.3241
            4   O7a O     0.2966    1.5621
            5   C1y C    -1.8552    1.1517
            6   C1y C    -1.1414   -0.0862
            7   O1a O     0.2931   -0.0862
            8   C7a C     1.0069    1.1483
            9   C1y C    -1.8552    0.3241
            10  C1b C    -2.5621    1.5655
            11  O1a O    -1.1414   -0.9103
            12  C2b C     1.0035    0.3207
            13  O6a O     1.7241    1.5552
            14  O1a O    -2.5621   -0.0862
            15  O1a O    -3.1931    1.0310
            16  C2b C     1.7172   -0.0931
            17  C8y C     1.7138   -0.9172
            18  C8x C     0.9966   -1.3241
            19  C8x C     2.4241   -1.3310
            20  C8x C     0.9931   -2.1483
            21  C8x C     2.4207   -2.1552
            22  C8x C     1.7035   -2.5655
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22    6   9 1
            23   21  22 1
///
ENTRY       C04165                      Compound
NAME        (+)-Neomenthyl O-beta-D-glucoside
FORMULA     C16H30O6
MASS        318.2042
REMARK
DBLINKS     PubChem: 6847
            ChEBI: 27934
            KNApSAcK: C00000854
            NIKKAJI: J2.747.084J
ATOM        22
            1   C1y C    20.4914  -16.3434
            2   C1y C    21.6895  -17.0398
            3   O2a O    19.2932  -17.4223
            4   C1x C    20.4914  -14.9633
            5   C1x C    22.8689  -16.3434
            6   C1c C    21.6959  -18.3373
            7   C1y C    17.7563  -18.0811
            8   C1y C    21.6895  -14.2796
            9   C1x C    22.8689  -14.9633
            10  C1a C    22.8753  -19.0147
            11  C1a C    20.5165  -19.0211
            12  O2x O    16.5644  -17.3974
            13  C1y C    17.7563  -19.4486
            14  C1a C    21.6959  -12.9183
            15  C1y C    15.3850  -18.0811
            16  C1y C    16.5644  -20.1324
            17  O1a O    18.9607  -20.4273
            18  C1y C    15.3850  -19.4486
            19  C1b C    14.2119  -17.3974
            20  O1a O    16.5644  -21.4938
            21  O1a O    14.2119  -20.1324
            22  O1a O    13.1706  -18.2819
BOND        23
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Down
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1 #Up
            20   18  21 1 #Down
            21   19  22 1
            22    8   9 1
            23   16  18 1
///
ENTRY       C04166                      Compound
NAME        (+/-)-6-Hydroxy-3-oxo-alpha-ionol;
            Vomifoliol
FORMULA     C13H20O3
MASS        224.1412
DBLINKS     PubChem: 6848
            ChEBI: 28258
            NIKKAJI: J2.747.122F
ATOM        16
            1   C1z C    17.4129  -16.8917
            2   C1z C    17.4129  -18.3126
            3   C2y C    16.1857  -16.1942
            4   C2b C    18.6336  -16.1876
            5   O1a O    17.4129  -15.4901
            6   C1x C    16.1857  -19.0297
            7   C1a C    17.4129  -19.7206
            8   C1a C    18.6788  -18.7519
            9   C2x C    14.9650  -16.8917
            10  C1a C    16.1652  -14.8001
            11  C2b C    19.8480  -16.8851
            12  C5x C    14.9650  -18.3126
            13  C1c C    21.0623  -16.1812
            14  O5x O    13.7443  -19.0102
            15  C1a C    21.0623  -14.7796
            16  O1a O    22.2830  -16.8788
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 2
            9     3  10 1
            10    4  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1
            16    9  12 1
///
ENTRY       C04167                      Compound
NAME        (+/-)-trans-Acenaphthene-1,2-diol
FORMULA     C12H10O2
MASS        186.0681
REACTION    R04059
ENZYME      1.10.1.1
DBLINKS     PubChem: 6849
            ChEBI: 28395
            NIKKAJI: J2.747.126I
ATOM        14
            1   C8y C    17.9900  -17.7315
            2   C8y C    16.8319  -17.0673
            3   C8y C    19.1541  -17.0489
            4   C8y C    17.9900  -19.0726
            5   C1y C    16.8197  -15.6563
            6   C8x C    15.6800  -17.7315
            7   C1y C    19.2119  -15.7081
            8   C8x C    20.3244  -17.7255
            9   C8x C    16.8319  -19.7490
            10  C8x C    19.1663  -19.7430
            11  O1a O    15.8750  -14.7239
            12  C8x C    15.6800  -19.0726
            13  O1a O    20.1384  -14.6934
            14  C8x C    20.3060  -19.0664
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    5   7 1
            15    9  12 2
            16   10  14 2
///
ENTRY       C04170                      Compound
NAME        13-(2-Methylcrotonoyl)oxylupanine;
            13-(2-Methylcrotonoyl)oxylupinine;
            (+)-13alpha-Tigloyloxylupanine
FORMULA     C20H30N2O3
MASS        346.2256
REMARK
REACTION    R04205
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
ENZYME      2.3.1.93
DBLINKS     PubChem: 6851
            ChEBI: 18360
            NIKKAJI: J586.876I
ATOM        25
            1   C1y C     5.8613   -6.5454
            2   C1x C     6.5648   -6.1378
            3   C1y C     5.1469   -6.9661
            4   C1x C     6.5820   -6.9557
            5   N1y N     7.2759   -6.5454
            6   N1y N     5.1469   -7.7875
            7   C1x C     4.4323   -6.5592
            8   C1y C     6.5648   -7.7841
            9   C1y C     7.2759   -7.3703
            10  C1x C     7.9939   -6.1240
            11  C1x C     5.8682   -8.2055
            12  C5x C     4.4323   -8.2089
            13  C1x C     3.7247   -6.9661
            14  C1x C     7.9973   -7.7806
            15  C1x C     8.7152   -6.5419
            16  C1x C     3.7247   -7.7875
            17  O5x O     4.4289   -9.0234
            18  C1y C     8.7221   -7.3737
            19  O7a O     9.4405   -7.7867
            20  C7a C    10.1542   -7.3708
            21  C2c C    10.8708   -7.7792
            22  C2b C    11.5833   -7.3667
            23  C1a C    12.3000   -7.7750
            24  O6a O    10.1502   -6.5417
            25  C1a C    10.8726   -8.6083
BOND        28
            1     8   4 1 #Up
            2     5   9 1
            3     5  10 1
            4     6  11 1
            5     6  12 1
            6     7  13 1
            7     9  14 1
            8    10  15 1
            9    12  16 1
            10   12  17 2
            11   14  18 1
            12    8   9 1
            13    8  11 1
            14   13  16 1
            15   15  18 1
            16   18  19 1 #Down
            17    1   2 1
            18   19  20 1
            19    1   3 1
            20   20  21 1
            21    1   4 1 #Up
            22   21  22 2
            23    2   5 1
            24   22  23 1
            25    3   6 1
            26   20  24 2
            27    3   7 1
            28   21  25 1
///
ENTRY       C04171                      Compound
NAME        (2S,3S)-2,3-Dihydro-2,3-dihydroxybenzoate;
            (2S,3S)-2,3-Dihydroxy-2,3-dihydroxybenzoate
FORMULA     C7H8O4
MASS        156.0423
REACTION    R01505 R03037
PATHWAY     ko01053  Biosynthesis of siderophore group nonribosomal peptides
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.28        3.3.2.1
DBLINKS     PubChem: 6852
            ChEBI: 15941
            KNApSAcK: C00000737
            NIKKAJI: J727.021F
ATOM        11
            1   C2y C    20.0683  -17.9677
            2   C1y C    21.2911  -18.6657
            3   C6a C    20.0618  -16.5720
            4   C2x C    18.8580  -18.6657
            5   C1y C    21.2911  -20.0679
            6   O1a O    22.4949  -17.9614
            7   O6a O    21.2718  -15.8805
            8   O6a O    18.8517  -15.8868
            9   C2x C    18.8580  -20.0679
            10  C2x C    20.0683  -20.7850
            11  O1a O    22.4949  -20.7657
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    9  10 2
///
ENTRY       C04175                      Compound
NAME        2-Deoxy-D-ribose 1,5-bisphosphate
FORMULA     C5H12O10P2
MASS        293.9906
ENZYME      5.4.2.7 (C)
DBLINKS     PubChem: 6854
            ChEBI: 28767
            NIKKAJI: J2.747.140D
ATOM        17
            1   P1b P    31.2027  -21.3438
            2   O2b O    29.8063  -21.3438
            3   O1c O    32.5990  -21.3438
            4   O1c O    31.1961  -19.9409
            5   O1c O    31.1961  -22.7399
            6   C1y C    28.4743  -21.7811
            7   O2x O    27.3355  -20.9706
            8   C1x C    28.0432  -23.1196
            9   C1y C    26.2093  -21.7811
            10  C1y C    26.6340  -23.1196
            11  C1b C    24.8839  -21.3438
            12  O1a O    25.8104  -24.2521
            13  O2b O    24.5943  -19.9732
            14  P1b P    23.1916  -19.9732
            15  O1c O    21.7889  -19.9732
            16  O1c O    23.1916  -18.5703
            17  O1c O    23.1851  -21.3693
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1 #Up
            11   10  12 1 #Down
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17    9  10 1
///
ENTRY       C04178                      Compound
NAME        Bromoxynil;
            3,5-Dibromo-4-hydroxybenzonitrile
FORMULA     C7H3Br2NO
MASS        274.8581
REACTION    R04349 R07779 R07780
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
ENZYME      1.14.13.50      3.5.5.6         4.2.1.84
DBLINKS     CAS: 1689-84-5
            PubChem: 6856
            ChEBI: 17192
            3DMET: B00685
            NIKKAJI: J7.557D
ATOM        11
            1   C8y C    17.9837  -16.5073
            2   C8x C    16.7813  -17.2045
            3   C8x C    19.2052  -17.2045
            4   C3b C    17.9837  -15.1195
            5   C8y C    16.7813  -18.6114
            6   C8y C    19.2052  -18.6114
            7   N3a N    18.0091  -13.6934
            8   C8y C    17.9837  -19.3212
            9   X   Br   15.3625  -19.3721
            10  X   Br   20.4075  -19.3021
            11  O1a O    17.9837  -20.7091
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 3
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    6   8 1
///
ENTRY       C04180                      Compound
NAME        cis-3-Decenoyl-[acyl-carrier protein]
FORMULA     C10H17OSR
REACTION    R04416 R07639
ENZYME      4.2.1.60        5.3.3.14
DBLINKS     PubChem: 6857
ATOM        13
            1   C1b C    36.5027  -21.3564
            2   C2b C    35.2820  -20.6615
            3   C5a C    37.7114  -20.6498
            4   S2a S    38.9320  -21.3506
            5   O5a O    37.7057  -19.2481
            6   R   R    40.3279  -21.3506
            7   C2b C    33.8820  -20.6615
            8   C1b C    32.6696  -21.3615
            9   C1b C    31.4572  -20.6615
            10  C1b C    30.2447  -21.3615
            11  C1b C    29.0323  -20.6615
            12  C1b C    27.8199  -21.3615
            13  C1a C    26.6074  -20.6615
BOND        12
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     2   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
///
ENTRY       C04181                      Compound
NAME        3-Hydroxy-3-methyl-2-oxobutanoic acid;
            3-Hydroxy-3-methyl-2-oxobutanoate;
            2-Oxo-3-hydroxyisovalerate
FORMULA     C5H8O4
MASS        132.0423
REMARK
REACTION    R03052 R04440 R05071
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.86        5.4.99.3
DBLINKS     PubChem: 6858
            ChEBI: 11812 17667
            LIPIDMAPS: LMFA01020277
            3DMET: B00686
            NIKKAJI: J2.362.068E
ATOM        9
            1   C5a C    22.1540  -16.4969
            2   C1d C    20.9486  -15.7942
            3   C6a C    23.3595  -15.7942
            4   O5a O    22.1477  -17.8957
            5   C1a C    19.7430  -16.4969
            6   C1a C    20.1695  -14.6459
            7   O1a O    21.5131  -14.5805
            8   O6a O    24.5714  -16.4969
            9   O6a O    23.3531  -14.3889
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
///
ENTRY       C04185                      Compound
NAME        5,6-Dihydroxyindole-2-carboxylate;
            DHICA
FORMULA     C9H7NO4
MASS        193.0375
REACTION    R03673 R08965
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.18.-       5.3.3.12
DBLINKS     PubChem: 6861
            ChEBI: 2003
            3DMET: B00687
            NIKKAJI: J227.456F
ATOM        14
            1   C8y C    16.0300  -18.1300
            2   C8y C    16.0300  -19.5300
            3   C8x C    17.2424  -20.2300
            4   C8y C    18.4549  -19.5300
            5   C8y C    18.4549  -18.1300
            6   C8x C    17.2424  -17.4300
            7   N4x N    19.7864  -19.9626
            8   C8y C    20.6093  -18.8300
            9   C8x C    19.7864  -17.6974
            10  C6a C    21.9800  -18.8300
            11  O6a O    22.6800  -20.0424
            12  O6a O    22.6800  -17.6176
            13  O1a O    14.8176  -20.2300
            14  O1a O    14.8176  -17.4300
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   10  12 1
            14    2  13 1
            15    1  14 1
///
ENTRY       C04186                      Compound
NAME        5-Carboxymethyl-2-hydroxymuconate
FORMULA     C8H8O7
MASS        216.027
REACTION    R04379 R04418 R04419
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      1.2.1.45        1.2.1.60        5.3.3.10
DBLINKS     PubChem: 6862
            ChEBI: 2040
            3DMET: B00688
            NIKKAJI: J1.192.171J
ATOM        15
            1   C2c C    -0.5241   -0.1345
            2   C2b C     0.1897    0.2793
            3   C1b C    -1.2379    0.2759
            4   C6a C    -0.5207   -0.9586
            5   C2b C     0.9103   -0.1310
            6   C6a C    -1.9517   -0.1379
            7   O6a O    -1.2345   -1.3724
            8   O6a O     0.1897   -1.3724
            9   C2c C     1.6276    0.2862
            10  O6a O    -2.6690    0.2724
            11  O6a O    -1.9517   -0.9621
            12  C6a C     1.6241    1.1172
            13  O1a O     2.3483   -0.1241
            14  O6a O     0.8621    1.4310
            15  O6a O     2.3414    1.5345
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 2
///
ENTRY       C04187                      Compound
NAME        5-Methyldeoxycytidine diphosphate
FORMULA     C10H17N3O10P2
MASS        401.0389
REACTION    R04235
ENZYME      2.7.4.19
DBLINKS     PubChem: 6863
            ChEBI: 27964
            NIKKAJI: J2.747.534E
ATOM        25
            1   C1y C    21.0735  -19.1496
            2   N4y N    21.8498  -17.0145
            3   O2x O    19.9651  -18.3545
            4   C1x C    20.6539  -20.4521
            5   C8y C    20.6727  -16.3194
            6   C8x C    23.0459  -16.3194
            7   C1y C    18.8756  -19.1496
            8   C1y C    19.2825  -20.4521
            9   N5x N    20.6727  -14.9419
            10  O5x O    19.4892  -16.9956
            11  C8y C    23.0459  -14.9419
            12  C1b C    17.5794  -18.7240
            13  O1a O    18.4812  -21.5478
            14  C8y C    21.8498  -14.2593
            15  C1a C    24.2229  -14.2593
            16  O2b O    17.3040  -17.3902
            17  N1a N    21.8436  -12.9007
            18  P1b P    15.9326  -17.3839
            19  O2c O    14.5802  -17.3902
            20  O1c O    15.9326  -16.0251
            21  O1c O    15.9264  -18.7489
            22  P1b P    13.2088  -17.3839
            23  O1c O    11.8500  -17.3839
            24  O1c O    13.2088  -16.0251
            25  O1c O    13.2027  -18.7489
BOND        26
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 2
            14   11  15 1
            15   12  16 1
            16   14  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25    7   8 1
            26   11  14 1
///
ENTRY       C04188                      Compound
NAME        S-Methyl-5-thio-D-ribose 1-phosphate;
            S-Methyl-5-thio-alpha-D-ribose 1-phosphate;
            S-Methyl-5-thio-5-deoxy-D-ribose 1-phosphate
FORMULA     C6H13O7PS
MASS        260.012
REACTION    R01402 R04143 R04420
PATHWAY     ko00270  Cysteine and methionine metabolism
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
ENZYME      2.4.2.28        2.7.1.100       5.3.1.23
DBLINKS     PubChem: 6864
            ChEBI: 27859
            3DMET: B01722
            NIKKAJI: J2.401.247F
ATOM        15
            1   C1y C    34.0695  -20.2237
            2   O2x O    32.9246  -19.4067
            3   C1y C    33.6321  -21.5613
            4   O2b O    35.3944  -19.7863
            5   C1y C    31.8056  -20.2237
            6   C1y C    32.2301  -21.5613
            7   O1a O    34.4553  -22.6933
            8   P1b P    36.7899  -19.7798
            9   C1b C    30.4742  -19.7863
            10  O1a O    31.4005  -22.6933
            11  O1c O    38.1921  -19.7798
            12  O1c O    36.7899  -18.3841
            13  O1c O    36.7899  -21.1818
            14  S2a S    30.1913  -18.4164
            15  C1a C    28.8600  -17.9790
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Up
            9     6  10 1 #Down
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   14  15 1
            15    5   6 1
///
ENTRY       C04191                      Compound
NAME        Dihydrostreptomycin 3''-phosphate
FORMULA     C21H42N7O15P
MASS        663.2477
DBLINKS     PubChem: 6865
            ChEBI: 27918
            NIKKAJI: J2.747.569H
ATOM        44
            1   C1y C    24.6486  -23.3951
            2   C1y C    25.0630  -22.1130
            3   C1z C    23.3018  -23.3951
            4   O2a O    25.3674  -24.9492
            5   O2a O    26.3126  -21.0381
            6   O2x O    23.9752  -21.3296
            7   C1y C    22.8938  -22.1130
            8   C1b C    21.9678  -23.9325
            9   O1a O    22.9392  -24.6837
            10  C1y C    24.0011  -26.6067
            11  C1y C    26.3126  -19.7043
            12  C1a C    21.6248  -21.6922
            13  O1a O    20.9125  -23.1037
            14  C1y C    24.0011  -27.9600
            15  O2x O    22.8226  -25.9397
            16  C1y C    25.1537  -19.0178
            17  C1y C    27.4911  -19.0178
            18  C1y C    22.8226  -28.6463
            19  N1b N    25.1601  -28.6270
            20  C1y C    21.6636  -26.6067
            21  C1y C    25.1537  -17.6645
            22  N1b N    23.6060  -19.7496
            23  C1y C    27.4911  -17.6645
            24  O1a O    28.6503  -19.6848
            25  C1y C    21.6636  -27.9600
            26  O2b O    22.8226  -29.9867
            27  C1a C    26.9214  -27.5781
            28  C1b C    20.5045  -25.9397
            29  C1y C    26.3126  -16.9977
            30  O1a O    24.1889  -16.5962
            31  C2c C    22.4470  -19.0762
            32  O1a O    28.6503  -16.9911
            33  O1a O    20.5045  -28.6270
            34  P1b P    22.8162  -31.3207
            35  O1a O    20.3362  -24.7355
            36  N1b N    26.3126  -15.6574
            37  N1a N    22.4536  -17.7359
            38  N2a N    21.2881  -19.7366
            39  O1c O    21.4822  -31.3207
            40  O1c O    24.1564  -31.3270
            41  O1c O    22.8162  -32.6610
            42  C2c C    27.4718  -14.9840
            43  N1a N    28.6308  -15.6508
            44  N2a N    27.4652  -13.6436
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     3   9 1
            9    10   4 1 #Up
            10   11   5 1 #Down
            11    7  12 1 #Down
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1 #Down
            28   21  29 1
            29   21  30 1 #Down
            30   22  31 1
            31   23  32 1 #Down
            32   25  33 1 #Up
            33   26  34 1
            34   28  35 1
            35   29  36 1 #Up
            36   31  37 1
            37   31  38 2
            38   34  39 1
            39   34  40 1
            40   34  41 2
            41   36  42 1
            42   42  43 1
            43   42  44 2
            44    6   7 1
            45   20  25 1
            46   23  29 1
///
ENTRY       C04193                      Compound
NAME        Flavonol 3-O-D-xylosylgalactoside
FORMULA     C26H28O12
MASS        532.1581
COMMENT     generic compound in reaction hierarchy
DBLINKS     PubChem: 6866
            ChEBI: 28321
            NIKKAJI: J2.747.578G
ATOM        38
            1   C8y C    27.5164  -18.2188
            2   C8y C    27.5164  -19.6848
            3   O2x O    26.3297  -17.4510
            4   C8y C    26.3297  -20.3130
            5   O2a O    28.7031  -20.3130
            6   C8y C    25.0732  -18.2188
            7   C8y C    25.0732  -19.6150
            8   O5x O    26.3297  -21.6393
            9   C1y C    29.9597  -21.0111
            10  C8x C    23.8865  -17.5208
            11  C8x C    23.8865  -20.3130
            12  O2x O    31.1464  -20.3130
            13  C1y C    29.9597  -22.4072
            14  C8x C    22.6300  -18.2188
            15  C8x C    22.6300  -19.6150
            16  C1y C    32.3331  -21.0111
            17  C1y C    31.1464  -23.1053
            18  O1a O    28.7031  -23.1053
            19  C1y C    32.3331  -22.4072
            20  C1b C    33.5896  -20.3130
            21  O1a O    31.1464  -24.5014
            22  O1a O    33.5896  -23.1053
            23  O2a O    34.6367  -21.2205
            24  C1y C    35.8234  -21.9186
            25  C1y C    35.8234  -23.3147
            26  O2x O    37.0799  -21.2205
            27  C1y C    37.0799  -24.0128
            28  O1a O    34.6367  -24.0128
            29  C1x C    38.2666  -21.9186
            30  C1y C    38.2666  -23.3147
            31  O1a O    37.0799  -25.4089
            32  O1a O    39.4533  -24.0128
            33  C8y C    28.7491  -17.5483
            34  C8x C    29.9683  -18.2939
            35  C8x C    31.1980  -17.6248
            36  C8x C    31.2334  -16.2252
            37  C8x C    30.0142  -15.4796
            38  C8x C    28.7845  -16.1488
BOND        42
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     9   5 1 #Down
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 2
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Up
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1 #Down
            21   19  22 1 #Down
            22   20  23 1
            23   24  23 1 #Down
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1 #Up
            28   26  29 1
            29   27  30 1
            30   27  31 1 #Down
            31   30  32 1 #Up
            32    6   7 2
            33   14  15 1
            34   17  19 1
            35   29  30 1
            36    1  33 1
            37   33  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   33  38 2
///
ENTRY       C04194                      Compound
NAME        Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside];
            Flavonol 3-O-rutinoside
FORMULA     C27H30O12
MASS        546.1737
COMMENT     generic compound in reaction hierarchy
REACTION    R03880
ENZYME      2.4.1.159
DBLINKS     PubChem: 6867
            ChEBI: 17952
            NIKKAJI: J2.747.579E
ATOM        39
            1   C8y C    25.8300  -18.6900
            2   C8y C    25.8300  -20.1600
            3   C8y C    27.0200  -17.9900
            4   O2x O    24.6400  -17.9900
            5   C8y C    24.6400  -20.8600
            6   O2a O    27.0200  -20.7900
            7   C8x C    27.0200  -16.5900
            8   C8x C    28.2800  -18.6900
            9   C8y C    23.3800  -18.6900
            10  C8y C    23.3800  -20.1600
            11  O5x O    24.6400  -22.1900
            12  C1y C    28.2800  -21.4900
            13  C8x C    28.2800  -15.8900
            14  C8x C    29.4700  -17.9900
            15  C8x C    22.1200  -17.9900
            16  C8x C    22.1200  -20.8600
            17  O2x O    29.4700  -20.7900
            18  C1y C    28.2800  -22.9600
            19  C8x C    29.4700  -16.5900
            20  C8x C    20.9300  -18.6900
            21  C8x C    20.9300  -20.1600
            22  C1y C    30.6600  -21.4900
            23  C1y C    29.4700  -23.5900
            24  O1a O    27.0200  -23.5900
            25  C1y C    30.6600  -22.9600
            26  C1b C    31.8500  -20.7900
            27  O1a O    29.4700  -24.9900
            28  O1a O    31.8500  -23.5900
            29  O2a O    32.9700  -21.7000
            30  C1y C    34.1600  -22.4000
            31  C1y C    34.1600  -23.8000
            32  O2x O    35.4200  -21.7000
            33  C1y C    35.4200  -24.5000
            34  O1a O    32.9700  -24.5000
            35  C1y C    36.6100  -22.4000
            36  C1y C    36.6100  -23.8000
            37  O1a O    35.4200  -25.9000
            38  C1a C    37.8000  -21.7000
            39  O1a O    37.8000  -24.5000
BOND        43
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11   12   6 1 #Down
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1 #Down
            27   25  28 1 #Up
            28   26  29 1
            29   30  29 1 #Down
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   33  36 1
            36   33  37 1 #Up
            37   35  38 1 #Up
            38   36  39 1 #Down
            39    9  10 2
            40   14  19 1
            41   20  21 1
            42   23  25 1
            43   35  36 1
///
ENTRY       C04195                      Compound
NAME        Glycoprotein phosphatidylinositol
REACTION    R04149
ENZYME      3.1.4.50
DBLINKS     PubChem: 6868
///
ENTRY       C04196                      Compound
NAME        Heparosan-N-sulfate D-glucuronate
FORMULA     (C12H19NO13S)n
REACTION    R04389
ENZYME      5.1.3.17
DBLINKS     PubChem: 6869
            ChEBI: 17831
ATOM        29
            1   C1y C    23.3800  -17.7100
            2   C1y C    23.3800  -19.1100
            3   C1y C    24.5924  -19.8100
            4   C1y C    25.8049  -19.1100
            5   C1y C    25.8049  -17.7100
            6   O2x O    24.5924  -17.0100
            7   O1a O    27.0173  -17.0100
            8   O2a O    22.1676  -19.8100
            9   N1b N    27.0173  -19.8100
            10  C1b C    22.1676  -17.0100
            11  O1a O    24.5924  -21.2100
            12  O1a O    22.1676  -15.6100
            13  S4a S    28.4173  -19.8100
            14  O1d O    28.4173  -18.4100
            15  O1d O    29.8173  -19.8100
            16  O1d O    28.4173  -21.2100
            17  Z   *    31.5673  -17.0800
            18  C1y C    20.9551  -20.5100
            19  O2x O    19.7240  -19.7990
            20  C1y C    18.5115  -20.4988
            21  C1x C    18.5113  -21.8988
            22  C1y C    19.7424  -22.6098
            23  C1y C    20.9549  -21.9100
            24  C6a C    17.2990  -19.7988
            25  Z   *    13.1688  -22.8088
            26  O1a O    22.1674  -22.6100
            27  O1a O    19.7424  -24.0098
            28  O6a O    17.2990  -18.3988
            29  O6a O    16.0866  -20.4988
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     2   8 1 #Down
            9     4   9 1 #Down
            10    1  10 1 #Up
            11    3  11 1 #Up
            12   10  12 1
            13    9  13 1
            14   13  14 2
            15   13  15 2
            16   13  16 1
            17    7  17 1
            18   18   8 1 #Up
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   20  24 1 #Up
            26   21  25 1 #Down
            27   23  26 1 #Down
            28   22  27 1 #Up
            29   24  28 2
            30   24  29 1
BRACKET     1    14.9100  -24.3600   14.9100  -15.4000
            1    29.9600  -15.5400   29.9600  -24.5000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   18  19  20  21  22  23  24  26  27  28  29
  REPEAT    1
///
ENTRY       C04197                      Compound
NAME        Indole-3-acetyl-beta-1-D-glucoside;
            1-O-(Indol-3-yl)acetyl-beta-D-glucose
FORMULA     C16H19NO7
MASS        337.1162
REACTION    R03094 R04333
ENZYME      2.3.1.72        2.4.1.121
DBLINKS     PubChem: 6870
            ChEBI: 17990
            NIKKAJI: J1.478.469A
ATOM        24
            1   C8x C    19.5323  -18.4125
            2   C8x C    19.5323  -19.8127
            3   C8x C    20.7224  -20.5127
            4   C8y C    21.9826  -19.8127
            5   C8y C    21.9826  -18.4125
            6   C8x C    20.7224  -17.7124
            7   N4x N    23.3127  -20.2327
            8   C8x C    24.0828  -19.1126
            9   C8y C    23.3127  -17.9924
            10  C1b C    23.7328  -16.6623
            11  C7a C    25.0999  -16.3598
            12  O6a O    26.0714  -17.4213
            13  O7a O    25.5184  -15.0361
            14  C1y C    26.9150  -14.7271
            15  O2x O    28.1016  -15.3918
            16  C1y C    29.3116  -14.6870
            17  C1y C    29.3062  -13.2868
            18  C1y C    28.1256  -12.6113
            19  C1y C    26.9157  -13.3160
            20  C1b C    30.5498  -15.3955
            21  O1a O    28.1200  -11.2018
            22  O1a O    25.6714  -12.6003
            23  O1a O    30.5295  -12.5738
            24  O1a O    31.7372  -14.7036
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    9  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 1
            15   14  13 1 #Up
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   16  20 1 #Up
            23   18  21 1 #Up
            24   19  22 1 #Down
            25   17  23 1 #Down
            26   20  24 1
///
ENTRY       C04198                      Compound
NAME        Inhibitor of serine endopeptidase
ENZYME      3.4.25.1 (I)
DBLINKS     PubChem: 6871
///
ENTRY       C04199                      Compound
NAME        Isovitexin 2''-O-beta-D-glucoside
FORMULA     C27H30O15
MASS        594.1585
REACTION    R03686
ENZYME      2.4.1.106
DBLINKS     PubChem: 6872
            ChEBI: 17379
            NIKKAJI: J322.831B
ATOM        42
            1   C8y C    -0.7000    0.8483
            2   C1y C    -1.4138    0.4379
            3   C8y C    -0.0103    0.4448
            4   C8y C    -0.7276    1.7069
            5   C1y C    -1.4138   -0.3862
            6   O2x O    -2.1276    0.8517
            7   C8y C     0.7241    0.8621
            8   O1a O    -0.0103   -0.3897
            9   C8x C    -0.0103    2.1345
            10  O1a O    -1.4517    2.1034
            11  O2a O    -0.7000   -0.8000
            12  C1y C    -2.1276   -0.8000
            13  C1y C    -2.8414    0.4379
            14  C8y C     0.7241    1.7069
            15  C8y C     1.4586    0.4345
            16  C1y C    -0.6862   -1.6207
            17  C1y C    -2.8414   -0.3862
            18  O1a O    -2.1241   -1.6241
            19  C1b C    -3.5586    0.8517
            20  O2x O     1.4621    2.1310
            21  C8x C     2.1966    0.8552
            22  O5x O     1.4552   -0.4034
            23  O2x O    -1.3931   -2.0448
            24  C1y C     0.0345   -2.0207
            25  O1a O    -3.5586   -0.8000
            26  O1a O    -4.2724    0.4379
            27  C8y C     2.2000    1.7103
            28  C1y C    -1.3793   -2.8724
            29  C1y C     0.0517   -2.8483
            30  O1a O     0.7414   -1.6000
            31  C8y C     2.9207    2.1276
            32  C1y C    -0.6586   -3.2690
            33  C1b C    -2.0862   -3.2966
            34  O1a O     0.7724   -3.2448
            35  C8x C     2.9207    2.9621
            36  C8x C     3.6414    1.7138
            37  O1a O    -0.6448   -4.1000
            38  O1a O    -2.0724   -4.1207
            39  C8x C     3.6448    3.3828
            40  C8x C     4.3621    2.1241
            41  C8y C     4.3621    2.9586
            42  O1a O     5.0897    3.3724
BOND        46
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15   16  11 1 #Up
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1 #Up
            19   14  20 1
            20   15  21 1
            21   15  22 2
            22   16  23 1
            23   16  24 1
            24   17  25 1 #Down
            25   19  26 1
            26   20  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Up
            33   29  34 1 #Up
            34   31  35 1
            35   31  36 2
            36   32  37 1 #Down
            37   33  38 1
            38   35  39 2
            39   36  40 1
            40   39  41 1
            41   41  42 1
            42    9  14 2
            43   13  17 1
            44   21  27 2
            45   29  32 1
            46   40  41 2
///
ENTRY       C04201                      Compound
NAME        L-Tyrosine methyl ester 4-sulfate
FORMULA     C10H13NO6S
MASS        275.0464
REACTION    R04213
ENZYME      2.8.2.9
DBLINKS     PubChem: 6874
            ChEBI: 18103
            NIKKAJI: J2.747.626K
ATOM        18
            1   C8y C    18.1015  -16.3025
            2   C1b C    19.2838  -15.6133
            3   C8x C    18.1015  -17.6806
            4   C8x C    16.9066  -15.6133
            5   C1c C    20.3395  -16.5173
            6   C8x C    16.9066  -18.3760
            7   C8x C    15.7245  -16.3025
            8   C7a C    21.6355  -16.0559
            9   N1a N    20.3459  -17.9399
            10  C8y C    15.7245  -17.6742
            11  O7a O    22.7482  -16.8651
            12  O6a O    21.5972  -14.7345
            13  O2a O    14.5296  -18.3760
            14  C1a C    24.2718  -15.8978
            15  S4a S    13.1513  -18.3696
            16  O1d O    13.1577  -16.9914
            17  O1d O    11.7794  -18.3696
            18  O1d O    13.1451  -19.7415
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 2
            17   15  18 2
            18    7  10 2
///
ENTRY       C04202                      Compound
NAME        Long-chain-fatty-acyl ethyl ester
FORMULA     C3H5O2R
REACTION    R02682
ENZYME      3.1.1.67
DBLINKS     PubChem: 6875
ATOM        6
            1   O7a O    17.4656  -17.8379
            2   C7a C    17.4710  -16.6437
            3   C1b C    18.8581  -18.5094
            4   O6a O    18.5058  -16.0381
            5   R   R    15.9576  -16.1318
            6   C1a C    20.1020  -17.7390
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
///
ENTRY       C04203                      Compound
NAME        N,N-Dimethyl-1,4-phenylenediamine;
            N,N-Dimethyl-p-phenylenediamine;
            p-Amino-N,N-dimethylaniline
FORMULA     C8H12N2
MASS        136.1
REACTION    R05711
ENZYME      1.7.1.6
DBLINKS     CAS: 99-98-9
            PubChem: 6876
            ChEBI: 15783
            3DMET: B00689
            NIKKAJI: J3.998E
ATOM        10
            1   C8y C    19.0445  -17.2072
            2   N1c N    20.4345  -17.2072
            3   C8x C    18.3463  -18.4370
            4   C8x C    18.3463  -15.9967
            5   C1a C    21.1390  -18.4049
            6   C1a C    21.1262  -15.9967
            7   C8x C    16.9565  -18.3798
            8   C8x C    16.9309  -16.0158
            9   C8y C    16.2327  -17.2391
            10  N1a N    14.8427  -17.2519
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2
///
ENTRY       C04204                      Compound
NAME        N-(2,3-Dihydroxybenzoyl)-L-serine;
            2,3-Dihydroxy-N-benzoyl-L-serine
FORMULA     C10H11NO6
MASS        241.0586
REACTION    R07644
ENZYME      6.3.2.14
DBLINKS     PubChem: 6877
            ChEBI: 17455
            PDB-CCD: DBS
            NIKKAJI: J647.927H
ATOM        17
            1   C8y C     4.5629  -12.9637
            2   C8y C     5.2799  -13.3728
            3   C5a C     4.5629  -12.1487
            4   C8x C     3.8605  -13.3728
            5   C8y C     5.2799  -14.1982
            6   O1a O     5.9865  -12.9637
            7   N1b N     5.3951  -11.6974
            8   O5a O     3.8529  -11.7395
            9   C8x C     3.8605  -14.1982
            10  C8x C     4.5629  -14.6142
            11  O1a O     5.9900  -14.6039
            12  C1c C     5.4061  -10.8163
            13  C1b C     4.7383  -10.3546
            14  C6a C     6.1714  -10.5471
            15  O1a O     3.9654  -10.6383
            16  O6a O     6.8359  -11.0156
            17  O6a O     6.1714   -9.7391
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11   12   7 1 #Up
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17    9  10 2
///
ENTRY       C04205                      Compound
NAME        N-(3,4-Dichlorophenyl)-malonamate
FORMULA     C9H7Cl2NO3
MASS        246.9803
REACTION    R04050
ENZYME      2.3.1.114
DBLINKS     PubChem: 6878
            ChEBI: 17318 49101
            3DMET: B00690
            NIKKAJI: J2.747.645G
ATOM        15
            1   C8y C     0.0483   -0.4241
            2   C8x C     0.6897   -0.8034
            3   C8x C    -0.6069   -0.7931
            4   N1b N     0.0552    0.3276
            5   C8y C     0.6828   -1.5552
            6   C8x C    -0.6207   -1.5414
            7   C5a C     0.0517    1.0759
            8   C8y C     0.0276   -1.9207
            9   X   Cl    1.3310   -1.9345
            10  C1b C    -0.5966    1.4483
            11  O5a O     0.7034    1.4483
            12  X   Cl    0.0241   -2.6724
            13  C6a C    -0.5966    2.2000
            14  O6a O     0.0552    2.5724
            15  O6a O    -1.2483    2.5724
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12   10  13 1
            13   13  14 1
            14   13  15 2
            15    6   8 1
///
ENTRY       C04207                      Compound
NAME        N-Benzoyl-4-hydroxyanthranilate
FORMULA     C14H11NO4
MASS        257.0688
REACTION    R04421
ENZYME      2.1.1.105
DBLINKS     PubChem: 6880
            ChEBI: 16606
            3DMET: B00691
            NIKKAJI: J454.227D
ATOM        19
            1   C8y C    16.0591  -16.9317
            2   C8y C    14.8525  -16.2430
            3   N1b N    17.6447  -16.1925
            4   C8x C    16.0591  -18.3215
            5   C8x C    13.6648  -16.9317
            6   C6a C    14.8525  -14.8659
            7   C5a C    18.8324  -15.5040
            8   C8y C    14.8525  -19.0228
            9   C8x C    13.6648  -18.3215
            10  O6a O    16.0402  -14.1836
            11  O6a O    13.6585  -14.1898
            12  C8y C    20.0202  -16.1925
            13  O5a O    18.8324  -14.1266
            14  O1a O    14.8525  -20.3935
            15  C8x C    20.0202  -17.5760
            16  C8x C    21.2141  -15.5040
            17  C8x C    21.2141  -18.2836
            18  C8x C    22.4207  -16.1925
            19  C8x C    22.4207  -17.5760
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14   12  15 1
            15   12  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19    8   9 2
            20   18  19 2
///
ENTRY       C04208                      Compound
NAME        N-Benzoyl-4-methoxyanthranilate
FORMULA     C15H13NO4
MASS        271.0845
REACTION    R04421
ENZYME      2.1.1.105
DBLINKS     PubChem: 6881
            ChEBI: 28609
            3DMET: B00692
            NIKKAJI: J454.230D
ATOM        20
            1   C8y C    20.9374  -20.2106
            2   C8y C    19.7293  -19.5212
            3   N1b N    22.5248  -19.4706
            4   C8x C    20.9374  -21.6020
            5   C8x C    18.5404  -20.2106
            6   C6a C    19.7293  -18.1487
            7   C5a C    23.7138  -18.7813
            8   C8y C    19.7293  -22.3040
            9   C8x C    18.5404  -21.6020
            10  O6a O    20.9183  -17.4595
            11  O6a O    18.5278  -17.4657
            12  C8y C    24.9027  -19.4706
            13  O5a O    23.7138  -17.4025
            14  O2a O    19.7230  -23.6763
            15  C8x C    24.9027  -20.8557
            16  C8x C    26.0981  -18.7813
            17  C1a C    18.5340  -24.3657
            18  C8x C    26.0981  -21.5640
            19  C8x C    27.2996  -19.4706
            20  C8x C    27.2996  -20.8557
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   18  20 1
            20    8   9 2
            21   19  20 2
///
ENTRY       C04209                      Compound
NAME        N3-Oxalyl-L-2,3-diaminopropanoate;
            L-alpha-Amino-beta-oxalylaminopropionic acid
FORMULA     C5H8N2O5
MASS        176.0433
REACTION    R04211
ENZYME      2.3.1.58
DBLINKS     CAS: 5302-45-4
            PubChem: 6882
            ChEBI: 16399
            KNApSAcK: C00001339
            3DMET: B00693
            NIKKAJI: J356.641B
ATOM        12
            1   C1c C    19.9533  -16.7837
            2   C6a C    21.1251  -17.4631
            3   C1b C    18.7754  -17.4631
            4   N1a N    19.9533  -15.4250
            5   O6a O    21.1251  -18.8157
            6   O6a O    22.2969  -16.7837
            7   N1b N    17.2296  -16.7276
            8   C5a C    15.7586  -16.7276
            9   C6a C    15.0917  -17.9056
            10  O5a O    15.0669  -15.5558
            11  O6a O    13.7268  -17.9119
            12  O6a O    15.7774  -19.0774
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 2
///
ENTRY       C04210                      Compound
NAME        N5-(L-1-Carboxyethyl)-L-ornithine
FORMULA     C8H16N2O4
MASS        204.111
REACTION    R00666
ENZYME      1.5.1.24
DBLINKS     PubChem: 6883
            ChEBI: 16770
            NIKKAJI: J2.747.669D
ATOM        14
            1   O6a O    12.5532  -17.5933
            2   C6a C    13.7657  -16.8933
            3   C1c C    14.9781  -17.5933
            4   C1b C    16.1905  -16.8933
            5   C1b C    17.4030  -17.5933
            6   C1b C    18.6154  -16.8933
            7   N1b N    19.8278  -17.5933
            8   C1c C    21.0403  -16.8933
            9   C6a C    22.2527  -17.5933
            10  O6a O    23.4652  -16.8933
            11  O6a O    13.7657  -15.4933
            12  N1a N    14.9781  -18.9933
            13  C1a C    21.0403  -15.4933
            14  O6a O    22.2527  -18.9933
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11    3  12 1 #Down
            12    8  13 1 #Up
            13    9  14 2
///
ENTRY       C04211                      Compound
NAME        N(6)-[(Indol-3-yl)acetyl]-L-lysine;
            N6-[(Indol-3-yl)acetyl]-L-lysine
FORMULA     C16H21N3O3
MASS        303.1583
REACTION    R03095
ENZYME      6.3.2.20
DBLINKS     PubChem: 6884
            ChEBI: 17328
            NIKKAJI: J2.341.035D
ATOM        22
            1   C8y C    13.4762  -14.4517
            2   C8y C    15.7940  -14.4517
            3   C8y C    13.4762  -15.7900
            4   C8x C    12.3203  -13.7885
            5   C8x C    15.7940  -15.7900
            6   C1b C    16.7307  -13.5147
            7   N4x N    14.6381  -16.4591
            8   C8x C    12.3203  -16.4653
            9   C8x C    11.1706  -14.4517
            10  C5a C    18.0022  -13.8616
            11  C8x C    11.1706  -15.7900
            12  N1b N    18.6045  -15.4371
            13  O5a O    19.1519  -13.2046
            14  C1b C    20.0888  -16.0820
            15  C1b C    20.4173  -17.3412
            16  C1b C    21.7313  -17.4568
            17  C1b C    22.0658  -18.7466
            18  C1c C    23.2947  -19.2150
            19  C6a C    23.6354  -20.4864
            20  N1a N    24.4566  -18.4788
            21  O6a O    24.8763  -20.9486
            22  O6a O    22.5647  -21.2286
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1 #Down
            20   19  21 1
            21   19  22 2
            22    5   7 1
            23    9  11 1
///
ENTRY       C04212                      Compound
NAME        3',5'-Cyclic nucleotide;
            Nucleoside 3',5'-cyclic phosphate
FORMULA     C5H8O6PR
REACTION    R03259
ENZYME      3.1.4.17
DBLINKS     PubChem: 6885
ATOM        13
            1   C1y C     0.2966   -0.1655
            2   C1y C     0.0517    0.5966
            3   C1y C     1.1000   -0.1655
            4   O2x O    -0.3759   -0.7586
            5   O2x O     0.6931    1.0621
            6   C1x C    -0.7069    0.8483
            7   C1y C     1.3414    0.5966
            8   O1a O     1.5345   -0.8517
            9   P1b P    -1.3000   -0.4793
            10  O2x O    -1.3172    0.3000
            11  R   R     2.1034    0.8483
            12  O1c O    -1.3000   -1.3414
            13  O1c O    -2.1172   -0.4828
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 2
            13    5   7 1
            14    9  10 1
///
ENTRY       C04213                      Compound
NAME        Dolichyl diphosphooligosaccharide;
            Oligosaccharide-diphosphodolichol;
            Oligosaccharide-PP-Dol
FORMULA     C36H63N2O17P2R(C5H8)n
REMARK
REACTION    R04216 R04272
ENZYME      2.4.1.119       3.6.1.44
DBLINKS     PubChem: 6886
            ChEBI: 15926
ATOM        63
            1   C1b C    41.0200  -13.9300
            2   C1b C    39.9700  -14.6300
            3   C2c C    38.7100  -13.9300
            4   C1a C    38.7100  -12.5300
            5   C1b C    37.5200  -16.0300
            6   C2b C    37.5200  -14.6300
            7   C1b C    36.4700  -16.6600
            8   C1c C    35.2100  -15.9600
            9   C1a C    35.2100  -14.5600
            10  C1b C    34.0200  -18.0600
            11  C1b C    34.0200  -16.6600
            12  O2b O    32.7600  -18.9000
            13  P1b P    31.2900  -18.9000
            14  O2c O    29.8200  -18.9000
            15  O1c O    31.2900  -17.4300
            16  O1c O    31.2900  -20.3700
            17  P1b P    28.3500  -18.9000
            18  O2b O    26.8800  -18.9000
            19  O1c O    28.3500  -17.4300
            20  O1c O    28.3500  -20.3700
            21  C1y C    25.6900  -19.6000
            22  O2x O    24.5000  -18.9000
            23  C1y C    23.3100  -19.6000
            24  C1y C    23.3100  -21.0000
            25  C1y C    24.5000  -21.7000
            26  C1y C    25.6900  -21.0000
            27  C1b C    22.0500  -18.9000
            28  O2a O    22.0500  -21.7000
            29  O1a O    24.5000  -23.1000
            30  N1b N    26.8800  -21.7000
            31  O1a O    22.0500  -17.5000
            32  C1a C    54.7400  -14.6300
            33  C2c C    53.4800  -13.9300
            34  C2b C    52.2200  -14.6300
            35  C1a C    53.4800  -12.5300
            36  C1b C    50.9600  -13.9300
            37  C1b C    49.7700  -14.6300
            38  C2c C    48.5100  -13.9300
            39  C2b C    47.2500  -14.6300
            40  C1a C    48.5100  -12.5300
            41  C1b C    45.9900  -13.9300
            42  C1b C    44.8000  -14.6300
            43  C2c C    43.5400  -13.9300
            44  C2b C    42.2800  -14.6300
            45  C1a C    43.5400  -12.5300
            46  C1y C    20.8376  -22.4000
            47  O2x O    19.6421  -21.7096
            48  C1y C    18.4296  -22.4095
            49  C1y C    18.4294  -23.8095
            50  C1y C    19.6249  -24.4999
            51  C1y C    20.8374  -23.8000
            52  C1b C    17.2171  -21.7095
            53  O1a O    19.6249  -25.8999
            54  O2a O    17.2170  -24.5095
            55  N1b N    22.0498  -24.5000
            56  C5a C    26.8800  -23.1000
            57  O5a O    25.6676  -23.8000
            58  C1a C    28.0924  -23.8000
            59  C5a C    22.0498  -25.9000
            60  O5a O    20.8374  -26.6000
            61  C1a C    23.2623  -26.6000
            62  O1a O    17.2171  -20.3095
            63  R   R    13.8570  -24.5095
BOND        64
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   21  18 1 #Down
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   21  26 1
            27   23  27 1 #Up
            28   24  28 1 #Down
            29   25  29 1 #Up
            30   26  30 1 #Down
            31   27  31 1
            32   36  37 1
            33   37  38 1
            34   38  39 2
            35   38  40 1
            36   39  41 1
            37   34  36 1
            38   32  33 1
            39   33  34 2
            40   41  42 1
            41   42  43 1
            42   43  44 2
            43   43  45 1
            44   44   1 1
            45   33  35 1
            46   46  28 1 #Up
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   46  51 1
            53   48  52 1 #Up
            54   50  53 1 #Up
            55   49  54 1 #Down
            56   51  55 1 #Down
            57   30  56 1
            58   56  57 2
            59   56  58 1
            60   55  59 1
            61   59  60 2
            62   59  61 1
            63   52  62 1
            64   54  63 1
BRACKET     1    37.2400  -17.1500   37.2400  -11.9000
            1    40.2500  -11.9000   40.2500  -17.1500
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C04214                      Compound
NAME        Phospho-[tyrosine-3-monoxygenase]
REACTION    R04275
ENZYME      2.7.11.6
DBLINKS     PubChem: 6887
///
ENTRY       C04215                      Compound
NAME        Phospholipid methylene fatty acid
FORMULA     C15H24O8PR3
COMMENT     intermediate to form tuberculostearic acid
REACTION    R03410
ENZYME      2.1.1.16
DBLINKS     PubChem: 6888
ATOM        27
            1   O7a O    20.6500  -17.9200
            2   C7a C    19.4600  -17.2200
            3   C1b C    18.2700  -17.9200
            4   O6a O    19.4600  -15.8200
            5   C1b C    17.0800  -17.2900
            6   C1b C    15.8900  -17.9200
            7   C1b C    14.7000  -17.2900
            8   C1b C    13.5100  -17.9200
            9   C1b C    12.3200  -17.2900
            10  C1b C    11.1300  -17.9900
            11  C1b C     9.9400  -17.2900
            12  C1c C    22.0500  -17.9200
            13  C1b C    22.7500  -19.1800
            14  C1b C    22.7500  -16.7300
            15  O7a O    22.0500  -15.5400
            16  O2b O    22.0500  -20.3700
            17  C7a C    22.0500  -14.1400
            18  O6a O    20.8600  -13.5100
            19  R   R    23.2400  -13.5100
            20  O1c O    20.6500  -21.8400
            21  P1b P    21.9800  -21.8400
            22  O2b O    23.3800  -21.8400
            23  O1c O    21.9800  -23.2400
            24  R   R    24.0800  -23.0300
            25  C2c C     8.7276  -17.9900
            26  R   R     7.5151  -17.2900
            27  C2a C     8.7276  -19.3900
BOND        26
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   12   1 1 #Down
            12   12  13 1
            13   12  14 1
            14   14  15 1
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18   17  19 1
            19   20  21 1
            20   21  22 1
            21   21  16 1
            22   21  23 2
            23   22  24 1
            24   11  25 1
            25   25  26 1
            26   25  27 2
///
ENTRY       C04216                      Compound
NAME        all-trans-Heptaprenyl diphosphate
FORMULA     C35H60O7P2
MASS        654.3814
REMARK
REACTION    R05611 R05612
PATHWAY     ko00900  Terpenoid backbone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.30        2.5.1.-
DBLINKS     PubChem: 6889
            ChEBI: 17613
            3DMET: B01723
            NIKKAJI: J1.002.608C
ATOM        44
            1   C1b C    -0.5368   -5.8494
            2   C2b C    18.1147   -6.2341
            3   C2c C    18.8625   -5.8424
            4   C1b C    17.3668   -5.8424
            5   C1a C    19.6102   -6.2341
            6   C1a C    18.8625   -5.0549
            7   C2b C    15.1192   -6.2341
            8   C2c C    15.8670   -5.8424
            9   C1b C    14.3714   -5.8424
            10  C1b C    16.6190   -6.2341
            11  C1a C    15.8670   -5.0549
            12  C2b C    12.1197   -6.2341
            13  C2c C    12.8717   -5.8424
            14  C1b C    11.3677   -5.8424
            15  C1b C    13.6195   -6.2341
            16  C1a C    12.8717   -5.0549
            17  C2b C     9.1202   -6.2341
            18  C2c C     9.8721   -5.8424
            19  C1b C     8.3765   -5.8424
            20  C1b C    10.6199   -6.2341
            21  C1a C     9.8721   -5.0549
            22  C2b C     6.1248   -6.2341
            23  C2c C     6.8725   -5.8424
            24  C1b C     5.3770   -5.8424
            25  C1b C     7.6204   -6.2341
            26  C1a C     6.8725   -5.0549
            27  C2b C     3.1294   -6.2341
            28  C2c C     3.8772   -5.8424
            29  C1b C     2.3816   -5.8424
            30  C1b C     4.6292   -6.2341
            31  C1a C     3.8772   -5.0549
            32  C2b C     0.1745   -6.2326
            33  C2c C     0.9017   -5.8494
            34  C1b C     1.6246   -6.2326
            35  C1a C     0.9017   -5.0945
            36  O2b O    -1.1544   -6.2677
            37  P1b P    -2.0570   -6.2844
            38  O2c O    -2.8770   -6.2844
            39  O1c O    -2.0570   -5.4609
            40  O1c O    -2.0605   -7.1043
            41  P1b P    -3.6970   -6.2844
            42  O1c O    -4.5204   -6.2844
            43  O1c O    -3.6970   -5.4609
            44  O1c O    -3.7004   -7.1043
BOND        43
            1    23  25 1
            2    23  26 1
            3    25  19 1
            4     2   4 1
            5    27  28 2
            6     3   5 1
            7    27  29 1
            8    28  30 1
            9     3   6 1
            10   28  31 1
            11   30  24 1
            12    7   8 2
            13    1  32 1
            14   32  33 2
            15   33  34 1
            16   33  35 1
            17   34  29 1
            18    7   9 1
            19    8  10 1
            20    8  11 1
            21   10   4 1
            22   12  13 2
            23   12  14 1
            24   13  15 1
            25   13  16 1
            26   15   9 1
            27    1  36 1
            28   17  18 2
            29   17  19 1
            30   18  20 1
            31   18  21 1
            32   20  14 1
            33   22  23 2
            34   22  24 1
            35    2   3 2
            36   36  37 1
            37   37  38 1
            38   37  39 1
            39   37  40 2
            40   38  41 1
            41   41  42 1
            42   41  43 1
            43   41  44 2
///
ENTRY       C04217                      Compound
NAME        all-trans-Pentaprenyl diphosphate;
            Geranylfarnesyl diphosphate
FORMULA     C25H44O7P2
MASS        518.2562
REMARK
REACTION    R05613 R07475
PATHWAY     ko00900  Terpenoid backbone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.33        2.5.1.-
DBLINKS     PubChem: 6890
            ChEBI: 16818
            3DMET: B01724
            NIKKAJI: J2.039.659H
ATOM        34
            1   C1b C    -0.5212   -5.4331
            2   C2b C    12.0769   -5.8137
            3   C2c C    12.8205   -5.4262
            4   C1b C    11.3249   -5.4262
            5   C1a C    12.8205   -4.6428
            6   C2b C     9.0899   -5.8137
            7   C2c C     9.8376   -5.4262
            8   C1b C     8.3504   -5.4262
            9   C1b C    10.5813   -5.8137
            10  C1a C     9.8376   -4.6428
            11  C2b C     6.1070   -5.8137
            12  C2c C     6.8506   -5.4262
            13  C1b C     5.3634   -5.4262
            14  C1b C     7.5942   -5.8137
            15  C1a C     6.8506   -4.6428
            16  C2b C     3.1282   -5.8137
            17  C2c C     3.8719   -5.4262
            18  C1b C     2.3846   -5.4262
            19  C1b C     4.6197   -5.8137
            20  C1a C     3.8719   -4.6428
            21  C2b C     0.1858   -5.8122
            22  C2c C     0.9130   -5.4331
            23  C1b C     1.6318   -5.8122
            24  C1a C     0.9130   -4.6824
            25  C1a C    13.5625   -5.8125
            26  O2b O    -1.3222   -5.9139
            27  P1b P    -2.1460   -5.9129
            28  O2c O    -2.9625   -5.9164
            29  O1c O    -2.1426   -5.0930
            30  O1c O    -2.1460   -6.7329
            31  P1b P    -3.7859   -5.9129
            32  O1c O    -4.6059   -5.9129
            33  O1c O    -3.7859   -5.0930
            34  O1c O    -3.7893   -6.7329
BOND        33
            1    14   8 1
            2    16  17 2
            3    16  18 1
            4    17  19 1
            5    17  20 1
            6    19  13 1
            7     1  21 1
            8    21  22 2
            9    22  23 1
            10   22  24 1
            11   23  18 1
            12    2   3 2
            13    2   4 1
            14    3  25 1
            15    3   5 1
            16    6   7 2
            17    1  26 1
            18    6   8 1
            19    7   9 1
            20    7  10 1
            21    9   4 1
            22   11  12 2
            23   11  13 1
            24   12  14 1
            25   12  15 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 2
            30   28  31 1
            31   31  32 1
            32   31  33 1
            33   31  34 2
///
ENTRY       C04218                      Compound
NAME        alpha,alpha'-Trehalose 6-mycolate
FORMULA     C44H82O13
MASS        818.5755
REMARK
REACTION    R07248
ENZYME      2.3.1.122
DBLINKS     PubChem: 6891
            ChEBI: 18234
            LIPIDMAPS: LMFA01160001
            3DMET: B04930
            NIKKAJI: J2.747.681C
ATOM        57
            1   C1b C    23.4644  -21.8706
            2   C1b C    24.6725  -21.1730
            3   C1b C    22.2562  -21.1730
            4   C1b C    21.0479  -21.8706
            5   C1b C    19.8397  -21.1730
            6   C1b C    18.6316  -21.8706
            7   C1b C    17.4233  -21.1730
            8   C2b C    16.2151  -21.8706
            9   C2b C    15.0070  -21.1730
            10  C1b C    13.7987  -21.8706
            11  C1b C    12.5905  -21.1730
            12  C1b C    11.3822  -21.8706
            13  C1b C    10.1741  -21.1730
            14  C1b C     8.9658  -21.8706
            15  C1a C     7.7576  -21.1730
            16  C1c C    25.8808  -21.8706
            17  C1b C    29.8264  -19.6171
            18  C1b C    31.0346  -18.9195
            19  C1b C    32.2427  -19.6171
            20  C1b C    33.4510  -18.9195
            21  C1b C    34.6592  -19.6171
            22  C1b C    35.8675  -18.9195
            23  C1b C    37.0756  -19.6171
            24  C1b C    38.2838  -18.9195
            25  C1b C    39.4921  -19.6171
            26  C1b C    40.7002  -18.9195
            27  C1b C    41.9085  -19.6171
            28  C1y C    31.8871  -25.3191
            29  O2a O    33.0708  -24.6253
            30  O2x O    30.6733  -24.6310
            31  C1y C    31.8871  -26.7083
            32  C1y C    34.2733  -23.9358
            33  C1y C    29.4707  -25.3191
            34  C1y C    30.6733  -27.4265
            35  O1a O    33.1701  -27.3100
            36  O2x O    35.4758  -24.6486
            37  C1y C    34.2733  -22.5411
            38  C1y C    29.4707  -26.7083
            39  C1b C    28.2799  -24.6310
            40  O1a O    30.6673  -28.8041
            41  C1y C    36.6899  -23.9358
            42  C1y C    35.4758  -21.8530
            43  O1a O    33.0825  -21.8530
            44  O1a O    28.2682  -27.4034
            45  O7a O    28.2799  -23.2537
            46  C1y C    36.6899  -22.5411
            47  C1b C    37.8807  -24.6310
            48  O1a O    35.4701  -20.4697
            49  C7a C    28.2799  -21.8706
            50  O1a O    37.8807  -21.8472
            51  O1a O    39.0832  -23.9301
            52  C1c C    27.0776  -21.1754
            53  O6a O    29.4707  -21.1754
            54  C1b C    27.0950  -19.6287
            55  O1a O    25.8808  -23.2537
            56  C1b C    28.3964  -18.8765
            57  C1a C    43.1167  -18.9195
BOND        58
            1     2  16 1
            2     8   9 2
            3    17  18 1
            4     4   5 1
            5    18  19 1
            6     9  10 1
            7    19  20 1
            8     1   3 1
            9    20  21 1
            10   10  11 1
            11   21  22 1
            12    5   6 1
            13   22  23 1
            14   11  12 1
            15   23  24 1
            16    1   2 1
            17   24  25 1
            18   12  13 1
            19   25  26 1
            20    6   7 1
            21   26  27 1
            22   13  14 1
            23    3   4 1
            24   14  15 1
            25   28  29 1 #Down
            26   28  30 1
            27   28  31 1
            28   32  29 1 #Down
            29   30  33 1
            30   31  34 1
            31   31  35 1 #Down
            32   32  36 1
            33   32  37 1
            34   33  38 1
            35   33  39 1 #Up
            36   34  40 1 #Up
            37   36  41 1
            38   37  42 1
            39   37  43 1 #Down
            40   38  44 1 #Down
            41   39  45 1
            42   41  46 1
            43   41  47 1 #Up
            44   42  48 1 #Up
            45   45  49 1
            46   46  50 1 #Down
            47   47  51 1
            48   49  52 1
            49   49  53 2
            50   52  16 1
            51   52  54 1
            52   16  55 1
            53   54  56 1
            54   56  17 1
            55   34  38 1
            56   42  46 1
            57    7   8 1
            58   27  57 1
///
ENTRY       C04219                      Compound
NAME        alpha-D-Aldosyl beta-D-fructoside;
            alpha-D-Aldosyl1 beta-D-fructoside;
            alpha-D-Aldosyl2 beta-D-fructoside
FORMULA     C12H22O11
MASS        342.1162
COMMENT     generic compound in reaction hierarchy
REACTION    R04422
ENZYME      2.4.1.162
DBLINKS     PubChem: 6892
            ChEBI: 18260
            NIKKAJI: J2.747.718F
ATOM        23
            1   C1z C    23.3092  -17.4188
            2   O2a O    22.2713  -18.3458
            3   O2x O    24.4754  -16.5790
            4   C1y C    23.7348  -18.7191
            5   C1b C    22.3296  -16.4216
            6   C1y C    21.0643  -19.0457
            7   C1y C    25.6009  -17.3954
            8   C1y C    25.1518  -18.7191
            9   O1a O    22.9127  -19.8562
            10  O1a O    21.0526  -17.0046
            11  O2x O    19.8398  -18.3458
            12  C1y C    21.0643  -20.4452
            13  C1b C    26.9362  -16.9755
            14  O1a O    25.9625  -19.8621
            15  C1y C    18.6385  -19.0516
            16  C1y C    19.8398  -21.1449
            17  O1a O    22.2654  -21.1449
            18  O1a O    27.7759  -18.1009
            19  C1y C    18.6385  -20.4452
            20  C1b C    17.4257  -18.3458
            21  O1a O    19.8398  -22.5444
            22  O1a O    17.4257  -21.1449
            23  O1a O    16.3584  -19.2557
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   19  22 1
            22   20  23 1
            23    7   8 1
            24   16  19 1
///
ENTRY       C04221                      Compound
NAME        trans-1,2-Dihydrobenzene-1,2-diol
FORMULA     C6H8O2
MASS        112.0524
REACTION    R00814
ENZYME      1.3.1.20
DBLINKS     PubChem: 6893
            ChEBI: 10702
            NIKKAJI: J504.167H
ATOM        8
            1   C1y C    18.6248  -17.2573
            2   C1y C    17.4093  -16.5471
            3   C2x C    18.6248  -18.6711
            4   O1a O    19.8338  -16.5664
            5   C2x C    16.1939  -17.2508
            6   O1a O    17.4158  -15.1591
            7   C2x C    17.3965  -19.3492
            8   C2x C    16.1874  -18.6390
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     5   8 2
            8     7   8 1
///
ENTRY       C04223                      Compound
NAME        (+/-)-6-Hydroxy-3-oxo-alpha-ionone
FORMULA     C13H18O3
MASS        222.1256
DBLINKS     PubChem: 6895
            ChEBI: 18429
            NIKKAJI: J2.747.726G
ATOM        16
            1   C1z C    17.4147  -16.9061
            2   C1z C    17.4147  -18.3121
            3   C2y C    16.1884  -16.2062
            4   C2b C    18.6218  -16.1998
            5   O1a O    17.4082  -15.5062
            6   C1x C    16.1884  -19.0312
            7   C1a C    17.4082  -19.7119
            8   C1a C    18.6730  -18.7487
            9   C2x C    14.9813  -16.9061
            10  C1a C    16.1690  -14.7680
            11  C2b C    19.8287  -16.8996
            12  C5x C    14.9813  -18.3121
            13  C5a C    21.0424  -16.1933
            14  O5x O    13.7678  -19.0057
            15  C1a C    21.0359  -14.8000
            16  O5a O    22.2493  -16.8932
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 2
            9     3  10 1
            10    4  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16    9  12 1
///
ENTRY       C04225                      Compound
NAME        (Z)-But-2-ene-1,2,3-tricarboxylate;
            cis-2-Methylaconitate
FORMULA     C7H8O6
MASS        188.0321
REACTION    R04424 R04425
PATHWAY     ko00640  Propanoate metabolism
ENZYME      4.2.1.79        4.2.1.99
DBLINKS     PubChem: 6896
            ChEBI: 16717
            3DMET: B00694
            NIKKAJI: J678.271J
ATOM        13
            1   C2c C    18.0102  -17.2296
            2   C2c C    16.7997  -16.5343
            3   C1b C    19.2270  -16.5343
            4   C6a C    18.0102  -18.7732
            5   C6a C    15.5892  -17.2296
            6   C1a C    16.7997  -15.1305
            7   C6a C    20.4375  -17.2296
            8   O6a O    16.8697  -19.4685
            9   O6a O    19.2270  -19.4685
            10  O6a O    14.3787  -16.5278
            11  O6a O    15.5892  -18.6332
            12  O6a O    20.4310  -18.6332
            13  O6a O    21.6480  -16.5278
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 2
///
ENTRY       C04226                      Compound
NAME        6-Oxo-1,4,5,6-tetrahydronicotinate;
            1,4,5,6-Tetrahydro-6-oxonicotinate;
            1,4,5,6-Tetrahydro-6-oxonicotinic acid
FORMULA     C6H7NO3
MASS        141.0426
REACTION    R03164 R07984
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      1.3.7.1         3.5.2.18
DBLINKS     PubChem: 6897
            ChEBI: 16453
            3DMET: B00695
            NIKKAJI: J1.264.107I
ATOM        10
            1   C2y C    18.6048  -17.2176
            2   C6a C    19.8090  -16.5131
            3   C1x C    17.3815  -16.5196
            4   C2x C    18.6048  -18.6269
            5   O6a O    21.0132  -17.2113
            6   O6a O    19.7962  -15.1234
            7   C1x C    16.1773  -17.2176
            8   N1x N    17.3815  -19.3377
            9   C5x C    16.1773  -18.6269
            10  O5x O    14.9668  -19.3121
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     9  10 2
            10    8   9 1
///
ENTRY       C04227                      Compound
NAME        1-(4-Hydroxyphenyl)-2-aminoethanol;
            Octopamine;
            p-Hydroxyphenylethanolamine
FORMULA     C8H11NO2
MASS        153.079
REMARK
REACTION    R03358
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
ENZYME      4.2.1.87
DBLINKS     CAS: 104-14-3
            PubChem: 6898
            ChEBI: 17134
            KNApSAcK: C00001425
            PDB-CCD: OTR
            NIKKAJI: J5.024E
ATOM        11
            1   C8y C    17.9790  -17.2265
            2   C8x C    17.9790  -18.6225
            3   C8x C    19.1947  -16.5228
            4   C1c C    16.7691  -16.5169
            5   C8x C    19.1947  -19.3205
            6   C8x C    20.3987  -17.2265
            7   C1b C    15.5535  -17.2265
            8   O1a O    16.7691  -15.1210
            9   C8y C    20.3987  -18.6225
            10  N1a N    14.3438  -16.5169
            11  O1a O    21.6200  -19.3205
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 2
            9     7  10 1
            10    9  11 1
            11    6   9 1
///
ENTRY       C04229                      Compound
NAME        1-(Indol-3-yl)propanol 3-phosphate;
            Indole propanol phosphate
FORMULA     C11H14NO4P
MASS        255.066
ENZYME      4.2.1.20 (I)
DBLINKS     PubChem: 6899
            ChEBI: 28162
            PDB-CCD: IPL
            NIKKAJI: J736.823B
ATOM        17
            1   C8y C    14.4517  -17.5285
            2   C8y C    16.7950  -17.5285
            3   C8y C    14.4517  -18.8815
            4   C8x C    13.2770  -16.8580
            5   C8x C    16.7950  -18.8815
            6   C1b C    17.7423  -16.5812
            7   N4x N    15.6203  -19.5581
            8   C8x C    13.2770  -19.5643
            9   C8x C    12.1206  -17.5285
            10  C1b C    19.0338  -16.9256
            11  C8x C    12.1206  -18.8815
            12  C1b C    19.9749  -15.9785
            13  O2b O    21.2664  -16.3291
            14  P1b P    22.6072  -16.3229
            15  O1c O    23.9419  -16.3229
            16  O1c O    22.6011  -14.9882
            17  O1c O    22.6072  -17.6637
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17    5   7 1
            18    9  11 1
///
ENTRY       C04230                      Compound
NAME        1-Acyl-sn-glycero-3-phosphocholine;
            1-Acyl-sn-glycerol-3-phosphocholine;
            alpha-Acylglycerophosphocholine;
            2-Lysolecithin;
            2-Lysophosphatidylcholine;
            1-Acylglycerophosphocholine
FORMULA     C9H20NO7PR
REMARK
REACTION    R01313 R01315 R01317 R01318 R02114 R02746 R03334 R04227
            R07064 R07291 R07859
PATHWAY     ko00564  Glycerophospholipid metabolism
ENZYME      2.3.1.23        2.3.1.43        2.3.1.83        3.1.1.4
            3.1.1.5         5.4.1.1
DBLINKS     PubChem: 6900
            ChEBI: 17504
            LIPIDMAPS: LMGP01050000
ATOM        19
            1   C1b C    21.7489  -14.4326
            2   C1c C    21.7420  -15.8323
            3   O7a O    23.1488  -14.4326
            4   C1b C    21.8049  -17.2321
            5   O1a O    20.3421  -15.8254
            6   O2b O    23.1348  -17.2321
            7   C7a C    24.5486  -14.4326
            8   O6a O    24.5415  -13.0327
            9   R   R    25.9483  -14.4326
            10  P1b P    24.5345  -17.2321
            11  O1c O    24.5275  -15.8323
            12  O2b O    25.9343  -17.2321
            13  O1c O    24.5275  -18.6320
            14  C1b C    27.1443  -16.5217
            15  C1b C    28.3540  -17.2251
            16  N1d N    29.5640  -16.5147 #+
            17  C1a C    29.5569  -15.1148
            18  C1a C    29.9227  -17.8652
            19  C1a C    30.9145  -16.8805
BOND        18
            1     6  10 1
            2     1   3 1
            3    10  11 2
            4     4   6 1
            5    10  12 1
            6     1   2 1
            7    10  13 1
            8     3   7 1
            9    12  14 1
            10    2   4 1
            11   14  15 1
            12    7   8 2
            13   15  16 1
            14   16  17 1
            15    7   9 1
            16   16  18 1
            17    2   5 1
            18   16  19 1
///
ENTRY       C04232                      Compound
NAME        2'-Deoxyribonucleoside diphosphate
FORMULA     C5H11O9P2R
REACTION    R04294 R08363 R08364
ENZYME      1.17.4.1
DBLINKS     PubChem: 6901
            ChEBI: 17955
ATOM        17
            1   C1y C     1.1207   -0.4448
            2   O2x O     1.7828    0.0345
            3   C1y C     1.3690   -1.2276
            4   C1b C     0.1828   -0.1586
            5   C1y C     2.4483   -0.4448
            6   C1x C     2.1931   -1.2276
            7   O1a O     0.8862   -1.8931
            8   O2b O     0.1759    0.6172
            9   R   R     3.2310   -0.1897
            10  P1b P    -0.6483    0.6172
            11  O2c O    -1.4655    0.6172
            12  O1c O    -0.6483    1.4379
            13  O1c O    -0.6517   -0.2034
            14  P1b P    -2.2897    0.6172
            15  O1c O    -3.1103    0.6172
            16  O1c O    -2.2897    1.4379
            17  O1c O    -2.2931   -0.2034
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Up
            9     8  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17    5   6 1
///
ENTRY       C04233                      Compound
NAME        2-Acyl-sn-glycero-3-phosphocholine;
            2-Acylglycero-3-phosphocholine;
            1-Lysophosphatidylcholine;
            1-Lysolecithin;
            3-Lysolecithin
FORMULA     C9H20NO7PR
REMARK
COMMENT     3-Lysolecithin (name based on D- numbering system and not sn-
            numbering)
REACTION    R01314 R01316 R01319 R02744 R02747 R03334 R04514 R07860
            R08387 R08389
PATHWAY     ko00564  Glycerophospholipid metabolism
ENZYME      2.3.1.62        2.3.1.135       3.1.1.5         3.1.1.32
            5.4.1.1
DBLINKS     PubChem: 6902
            ChEBI: 16728
            LIPIDMAPS: LMGP0105AA00
ATOM        19
            1   P1b P    26.1034  -21.8590
            2   O2b O    24.8286  -21.8648
            3   O2b O    27.3841  -21.8590
            4   O1c O    26.1034  -20.5665
            5   O1c O    26.1093  -23.2391
            6   C1b C    23.7116  -21.2215
            7   C1b C    28.0333  -22.9642
            8   C1c C    23.7116  -19.9350
            9   C1b C    29.2029  -22.9057
            10  O7a O    24.8286  -19.2917
            11  C1b C    22.5947  -19.2917
            12  N1d N    29.9572  -24.0811 #+
            13  C7a C    24.8286  -17.7360
            14  O1a O    22.5947  -18.0109
            15  C1a C    31.7761  -24.0577
            16  C1a C    28.9398  -25.6017
            17  C1a C    31.0509  -25.6485
            18  O6a O    25.9397  -17.0928
            19  R   R    23.7116  -17.0928
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1 #Up
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 2
            18   13  19 1
///
ENTRY       C04234                      Compound
NAME        2-Carboxy-D-arabinitol 1-phosphate
FORMULA     C6H13O10P
MASS        276.0246
REACTION    R04167
ENZYME      3.1.3.63
DBLINKS     CAS: 106777-19-9
            PubChem: 6903
            ChEBI: 17541
            KNApSAcK: C00001158
            NIKKAJI: J623.313I
ATOM        17
            1   C1d C    -0.5103   -0.0448
            2   C1c C    -0.5103   -0.7966
            3   C1b C    -0.5103    0.7034
            4   C6a C     0.4931   -0.0310
            5   O1a O    -1.2586   -0.0448
            6   C1c C    -0.5103   -1.5448
            7   O1a O     0.2414   -0.7966
            8   O2b O     0.1379    1.0793
            9   O6a O     0.9483   -0.6310
            10  O6a O     1.0655    0.5379
            11  C1b C    -0.5103   -2.2966
            12  O1a O     0.2414   -1.5448
            13  P1b P     0.1345    1.8345
            14  O1a O     0.1379   -2.6724
            15  O1c O     0.1345    2.5828
            16  O1c O     0.8862    1.8379
            17  O1c O    -0.6138    1.8310
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    6  11 1
            11    6  12 1
            12    8  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 2
///
ENTRY       C04235                      Compound
NAME        3-Acetylenic fatty acyl thioesters
FORMULA     C4H2OSR2
DBLINKS     PubChem: 6904
ATOM        8
            1   C5a C    17.1066  -16.9389
            2   C1b C    18.2555  -16.2726
            3   S2a S    15.9513  -16.2726
            4   O5a O    17.1066  -18.2652
            5   C3b C    19.4108  -16.9389
            6   R   R    14.3806  -17.2017
            7   C3b C    20.5597  -17.6050
            8   R   R    21.7088  -18.2652
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 3
            7     7   8 1
///
ENTRY       C04236                      Compound
NAME        (2S)-2-Isopropyl-3-oxosuccinate;
            3-Carboxy-4-methyl-2-oxopentanoate;
            2-Oxo-4-methyl-3-carboxypentanoate
FORMULA     C7H10O5
MASS        174.0528
REACTION    R01652 R04426
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.85
DBLINKS     PubChem: 6905
            ChEBI: 1467
            3DMET: B01725
            NIKKAJI: J2.747.832H
ATOM        12
            1   C1c C    17.4338  -17.2151
            2   C5a C    18.6467  -16.5121
            3   C1c C    16.2210  -16.5121
            4   C6a C    17.4338  -18.6150
            5   C6a C    19.8658  -17.2151
            6   O5a O    18.6467  -15.1056
            7   C1a C    15.0018  -17.2151
            8   C1a C    16.2210  -15.1056
            9   O6a O    16.2146  -19.3117
            10  O6a O    18.6530  -19.3117
            11  O6a O    19.8514  -18.5700
            12  O6a O    21.0787  -16.5055
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
///
ENTRY       C04237                      Compound
NAME        3-Hydroxy-3-methyl-2-oxopentanoic acid;
            3-Hydroxy-3-methyl-2-oxopentanoate
FORMULA     C6H10O4
MASS        146.0579
REMARK
DBLINKS     PubChem: 6906
            ChEBI: 28710 53338
            LIPIDMAPS: LMFA01020278
            3DMET: B04931
            NIKKAJI: J2.747.838G
ATOM        10
            1   C1d C    17.4032  -17.5729
            2   C5a C    18.6123  -16.8721
            3   C1b C    16.1943  -16.8721
            4   C1a C    17.4032  -18.9685
            5   O1a O    17.3969  -16.1647
            6   C6a C    19.8277  -17.5729
            7   O5a O    18.6123  -15.4700
            8   C1a C    14.9788  -17.5729
            9   O6a O    19.8277  -18.9685
            10  O6a O    21.0368  -16.8721
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     6   9 1
            9     6  10 2
///
ENTRY       C04239                      Compound
NAME        5'-Dephospho-RNA 3'-mononucleotide
FORMULA     C10H18O13P2R2(C5H8O6PR)n
DBLINKS     PubChem: 6907
ATOM        40
            1   C1y C     0.0586    0.1517
            2   C1y C    -0.1897    0.9069
            3   C1y C     0.8759    0.1517
            4   O2b O    -0.5034   -0.8862
            5   O2x O     0.4517    1.3759
            6   C1b C    -0.5759    1.7172
            7   C1y C     1.1069    0.8966
            8   O1a O     1.3483   -0.4897
            9   P1b P    -0.5034   -1.6862
            10  O2b O    -1.3690    1.7172
            11  R   R     1.8724    1.1414
            12  O2b O     1.0862   -1.6965
            13  O1c O    -0.5000   -2.5586
            14  O1c O    -1.3000   -1.6862
            15  P1b P    -2.6379    1.7172
            16  C1b C     1.9793   -1.6965
            17  O2b O    -2.6379    2.5172
            18  O1c O    -2.6379    0.9172
            19  O1c O    -3.4276    1.7172
            20  C1y C     2.5310   -2.4966
            21  C1y C    -2.6345    3.3103
            22  C1y C     2.7759   -3.2517
            23  O2x O     3.1690   -2.0276
            24  C1y C    -2.8828    4.0655
            25  C1y C    -1.8207    3.3103
            26  C1y C     3.5931   -3.2517
            27  O2b O     2.2310   -4.1138
            28  C1y C     3.8276   -2.5069
            29  O2x O    -2.2379    4.5345
            30  C1b C    -3.2586    4.8448
            31  C1y C    -1.5862    4.0552
            32  O1a O    -1.3448    2.6690
            33  O1a O     4.0379   -3.9241
            34  P1b P     1.4345   -4.1069
            35  R   R     4.5897   -2.2621
            36  O1a O    -4.0552    4.8448
            37  R   R    -0.8241    4.3000
            38  O1c O     0.6345   -4.1069
            39  O1c O     1.4345   -3.3172
            40  O1c O     1.4310   -4.9069
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 1
            39   34  40 2
            40    5   7 1
            41   26  28 1
            42   29  31 1
BRACKET     1    -2.0276    1.3000   -2.0276    2.1483
            1     0.2310   -1.2310    0.2310   -2.1000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C04242                      Compound
NAME        5-Fluorodeoxyuridine monophosphate
FORMULA     C9H12FN2O8P
MASS        326.0315
REACTION    R08233
PATHWAY     ko00983  Drug metabolism - other enzymes
ENZYME      2.1.1.45 (I)    2.7.1.21
DBLINKS     PubChem: 6908
            PDB-CCD: UFP
            NIKKAJI: J387.592J
ATOM        21
            1   C1y C    19.8836  -19.0225
            2   N4y N    20.9825  -17.1182
            3   O2x O    18.7783  -18.2358
            4   C1x C    19.4653  -20.3212
            5   C8y C    19.8086  -16.4250
            6   C8x C    22.1751  -16.4250
            7   C1y C    17.6857  -19.0225
            8   C1y C    18.0978  -20.3212
            9   N4x N    19.8086  -15.0514
            10  O5x O    18.6286  -17.0993
            11  C8y C    22.1751  -15.0514
            12  C1b C    16.3932  -18.5979
            13  O1a O    17.2924  -21.4202
            14  C8y C    20.9825  -14.3707
            15  X   F    23.3490  -14.3707
            16  O2b O    15.3817  -19.5033
            17  O5x O    20.9825  -13.0159
            18  P1b P    14.0205  -19.5033
            19  O1c O    12.6655  -19.5033
            20  O1c O    14.0267  -18.1422
            21  O1c O    14.0205  -20.8583
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    7   8 1
            22   11  14 1
///
ENTRY       C04244                      Compound
NAME        6-Lactoyl-5,6,7,8-tetrahydropterin
FORMULA     C9H13N5O3
MASS        239.1018
REACTION    R01813 R04285
PATHWAY     ko00790  Folate biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.153       1.1.1.220
DBLINKS     PubChem: 6909
            ChEBI: 17248
            3DMET: B04932
            NIKKAJI: J774.306H
ATOM        17
            1   C8y C    16.7784  -18.6099
            2   C8y C    16.7784  -17.2066
            3   N1x N    18.0032  -19.3179
            4   N5x N    15.5602  -19.3179
            5   N1x N    17.9967  -16.4923
            6   C8y C    15.5602  -16.5113
            7   C1x C    19.2659  -18.7182
            8   C8y C    14.3610  -18.6099
            9   C1y C    19.2214  -17.1939
            10  N4x N    14.3610  -17.2066
            11  O5x O    15.5602  -15.1271
            12  N1a N    13.1555  -19.2987
            13  C5a C    20.4206  -16.4985
            14  C1c C    21.6196  -17.1939
            15  O5a O    20.4269  -15.1144
            16  C1a C    22.8253  -16.4985
            17  O1a O    21.6196  -18.5780
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1
            17    7   9 1
            18    8  10 1
///
ENTRY       C04245                      Compound
NAME        Amino acid(Tyr-, Trp-, Phe-, Leu-)
FORMULA     C11H12N2O2. C9H11NO3. C9H11NO2. C6H13NO2
MASS        681.3374
DBLINKS     PubChem: 6910
            NIKKAJI: J2.747.859J
ATOM        49
            1   C8y C    -3.6655   -1.6483
            2   C8y C    -4.0793   -2.3759
            3   C8y C    -2.8172   -1.8414
            4   C8x C    -4.0621   -0.9207
            5   N4x N    -3.5655   -2.9793
            6   C8x C    -4.9172   -2.3621
            7   C8x C    -2.8000   -2.6586
            8   C1b C    -2.2345   -1.3000
            9   C8x C    -4.9034   -0.9069
            10  C8x C    -5.3345   -1.6345
            11  C1c C    -1.5207   -1.7103
            12  C6a C    -0.8069   -1.3000
            13  N1a N    -1.5207   -2.5414
            14  O6a O    -0.0931   -1.7207
            15  O6a O    -0.8069   -0.4966
            16  C8y C    -3.1828    2.0517
            17  C8x C    -3.1828    1.2241
            18  C8x C    -3.9000    2.4621
            19  C1b C    -2.4724    2.4621
            20  C8x C    -3.9000    0.8069
            21  C8x C    -4.6069    2.0517
            22  C1c C    -1.8414    1.9207
            23  C8y C    -4.6069    1.2276
            24  C6a C    -1.0655    2.1966
            25  N1a N    -1.8379    1.0655
            26  O1a O    -5.3241    0.8069
            27  O6a O    -0.3931    1.7103
            28  O6a O    -1.0414    2.9897
            29  C8y C     3.1241    2.0069
            30  C8x C     3.1241    1.1724
            31  C8x C     2.4069    2.4241
            32  C1b C     3.8379    2.4241
            33  C8x C     2.4069    0.7552
            34  C8x C     1.6793    2.0069
            35  C1c C     4.4828    1.8793
            36  C8x C     1.6793    1.1724
            37  C6a C     5.2690    2.1552
            38  N1a N     4.4828    1.0517
            39  O6a O     5.9448    1.6724
            40  O6a O     5.2828    2.9103
            41  C1b C     3.6793   -1.7000
            42  C1c C     4.4069   -2.1207
            43  C1c C     2.9552   -2.1207
            44  C6a C     5.1379   -1.7000
            45  N1a N     4.4069   -2.9552
            46  C1a C     2.1931   -1.7724
            47  C1a C     2.9655   -2.8586
            48  O6a O     5.8621   -2.1207
            49  O6a O     5.1379   -0.8655
BOND        49
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   16  17 1
            16   16  18 2
            17   16  19 1
            18   17  20 2
            19   18  21 1
            20   19  22 1
            21   20  23 1
            22   22  24 1
            23   22  25 1
            24   23  26 1
            25   24  27 1
            26   24  28 2
            27   29  30 1
            28   29  31 2
            29   29  32 1
            30   30  33 2
            31   31  34 1
            32   32  35 1
            33   33  36 1
            34   35  37 1
            35   35  38 1
            36   37  39 1
            37   37  40 2
            38   41  42 1
            39   41  43 1
            40   42  44 1
            41   42  45 1
            42   43  46 1
            43   43  47 1
            44   44  48 1
            45   44  49 2
            46    5   7 1
            47    9  10 1
            48   21  23 2
            49   34  36 2
///
ENTRY       C04246                      Compound
NAME        But-2-enoyl-[acyl-carrier protein]
FORMULA     C4H5OSR
REACTION    R04428 R04429 R04430
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.9         1.3.1.10        2.3.1.86        4.2.1.58
DBLINKS     PubChem: 6911
ATOM        7
            1   C1a C    21.3906  -24.2263
            2   C2b C    22.5929  -23.5201
            3   C2b C    23.8128  -24.2146
            4   C5a C    25.0211  -23.5142
            5   S2a S    26.2410  -24.2088
            6   O5a O    25.0153  -22.1076
            7   R   R    27.6359  -24.2088
BOND        6
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     5   7 1
///
ENTRY       C04247                      Compound
NAME        D-Galactosyl-1,4-beta-D-glucosyl-R
FORMULA     C12H21O11R
REACTION    R04431
ENZYME      2.4.1.179
DBLINKS     PubChem: 6912
            ChEBI: 18018
ATOM        24
            1   C1y C    19.1626  -15.8552
            2   C1y C    19.1626  -14.4515
            3   O2a O    17.9650  -16.5569
            4   C1y C    20.3795  -16.5569
            5   O2x O    20.3795  -13.7561
            6   C1b C    17.9650  -13.7561
            7   C1y C    16.7481  -17.2523
            8   C1y C    21.6029  -15.8552
            9   O1a O    20.3795  -17.9542
            10  C1y C    21.6029  -14.4515
            11  O1a O    16.8962  -14.6576
            12  O2x O    15.5247  -16.5569
            13  C1y C    16.7481  -18.6561
            14  O1a O    22.8134  -16.5569
            15  O2a O    22.8134  -13.7561
            16  C1y C    14.3079  -17.2523
            17  C1y C    15.5247  -19.3577
            18  O1a O    17.9587  -19.3577
            19  R   R    24.0303  -14.4580
            20  C1y C    14.3079  -18.6561
            21  C1b C    13.1102  -16.5569
            22  O1a O    15.5247  -20.7550
            23  O1a O    13.1102  -19.3577
            24  O1a O    12.0415  -17.4584
BOND        25
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   20  23 1 #Up
            23   21  24 1
            24    8  10 1
            25   17  20 1
///
ENTRY       C04248                      Compound
NAME        6-(alpha-D-Glucosaminyl)-1-phosphatidyl-1D-myo-inositol;
            D-Glucosaminylphosphatidylinositol
FORMULA     C17H28NO17PR2
REMARK
REACTION    R03482 R07398 R07635
ENZYME      3.1.4.50        3.5.1.89        4.6.1.14
DBLINKS     PubChem: 6913
            ChEBI: 17049
ATOM        38
            1   P1b P     7.5216   -8.2769
            2   O2b O     8.3033   -8.2787
            3   O2b O     6.7310   -8.2737
            4   O1c O     7.5882   -7.3167
            5   C1y C     9.0833   -8.2840
            6   C1b C     6.3368   -7.5817
            7   C1y C     9.4832   -7.5970
            8   C1y C     9.4809   -8.9737
            9   C1c C     5.5479   -7.5815
            10  C1y C    10.2786   -7.5950
            11  O2a O     9.2441   -6.2097
            12  C1y C    10.2708   -8.9829
            13  O1a O     9.0793   -9.6536
            14  C1b C     5.1579   -6.8937
            15  O7a O     5.1504   -8.2614
            16  C1y C    10.6720   -8.2931
            17  O1a O    10.6714   -6.9180
            18  O1a O    10.6607   -9.6707
            19  O7a O     5.5578   -6.2150
            20  C7a C     4.3657   -8.2613
            21  O1a O    11.4640   -8.2915
            22  C7a C     5.1663   -5.5277
            23  O6a O     3.9715   -7.5692
            24  R   R     3.9610   -8.9387
            25  O6a O     4.3825   -5.5251
            26  R   R     5.5689   -4.8495
            27  O1c O     7.4667   -9.0667
            28  C1y C     8.6055   -4.8901
            29  C1y C     7.9586   -5.3505
            30  O2x O     8.5278   -4.1006
            31  C1y C     7.2396   -5.0218
            32  N1a N     8.0385   -6.1373
            33  C1y C     7.8046   -3.7717
            34  C1y C     7.1577   -4.2322
            35  O1a O     6.6024   -5.4782
            36  C1b C     7.7349   -2.9976
            37  O1a O     6.4508   -3.9146
            38  O1a O     6.9657   -2.7978
BOND        39
            1    10  16 1
            2    10  17 1 #Up
            3    12  18 1 #Up
            4    14  19 1
            5    15  20 1
            6    16  21 1 #Down
            7    19  22 1
            8    20  23 2
            9    20  24 1
            10   22  25 2
            11   22  26 1
            12   12  16 1
            13    1  27 1
            14    1   2 1
            15    1   3 1
            16    1   4 2
            17    5   2 1 #Up
            18    3   6 1
            19    5   7 1
            20    5   8 1
            21    6   9 1
            22    7  10 1
            23    7  11 1 #Down
            24    8  12 1
            25    8  13 1 #Up
            26    9  14 1
            27    9  15 1
            28   28  29 1
            29   28  11 1 #Down
            30   28  30 1
            31   29  31 1
            32   29  32 1 #Down
            33   30  33 1
            34   31  34 1
            35   31  35 1 #Up
            36   33  36 1 #Up
            37   34  37 1 #Down
            38   36  38 1
            39   33  34 1
///
ENTRY       C04249                      Compound
NAME        DNA (containing Holliday junction)
DBLINKS     PubChem: 6914
///
ENTRY       C04250                      Compound
NAME        DNA containing 6-O-methylguanine
FORMULA     C11H16N5O7P(C5H8O5PR)n(C5H8O5PR)n
REACTION    R04314
ENZYME      2.1.1.63
DBLINKS     PubChem: 6915
ATOM        48
            1   C1y C    19.3200  -23.0300
            2   C1y C    20.7200  -23.0300
            3   C1x C    21.1400  -21.7000
            4   C1y C    20.0200  -20.8600
            5   O2x O    18.9000  -21.7000
            6   O2b O    21.7000  -24.0100
            7   C1b C    18.1300  -23.7300
            8   R   R    19.3200  -19.6700
            9   O2b O    16.7300  -23.7300
            10  P1b P    15.3300  -23.7300
            11  O1c O    15.3300  -25.1300
            12  O1c O    15.3300  -22.3300
            13  O1c O    13.9300  -23.7300
            14  C1y C    27.7200  -23.3100
            15  C1y C    29.1200  -23.3100
            16  C1x C    29.5400  -21.9800
            17  C1y C    28.4200  -21.1400
            18  O2x O    27.3000  -21.9800
            19  O2b O    29.8900  -24.1500
            20  C1b C    26.5300  -24.0100
            21  O2b O    25.1300  -24.0100
            22  P1b P    23.7300  -24.0100
            23  O1c O    23.7300  -25.4100
            24  O1c O    23.7300  -22.6100
            25  C1y C    36.4000  -23.4500
            26  C1y C    37.8000  -23.4500
            27  C1x C    38.2200  -22.1200
            28  C1y C    37.1000  -21.2800
            29  O2x O    35.9800  -22.1200
            30  O1a O    38.7800  -24.4300
            31  C1b C    35.2100  -24.1500
            32  R   R    36.4000  -20.0900
            33  O2b O    33.8100  -24.1500
            34  P1b P    32.4100  -24.1500
            35  O1c O    32.4100  -25.5500
            36  O1c O    32.4100  -22.7500
            37  C8y C    28.0000  -17.9900
            38  C8y C    28.0000  -19.3900
            39  N5x N    26.8100  -20.0900
            40  C8y C    25.5500  -19.3900
            41  N5x N    25.5500  -17.9900
            42  C8y C    26.8100  -17.2900
            43  N4y N    29.3300  -19.8100
            44  C8x C    30.1700  -18.6900
            45  N5x N    29.3300  -17.5700
            46  N1a N    24.3600  -20.0900
            47  O2a O    26.8100  -15.8900
            48  C1a C    28.0224  -15.1900
BOND        52
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   40  46 1
            50   42  47 1
            51   17  43 1 #Up
            52   47  48 1
BRACKET     1    14.9800  -26.3900   14.9800  -19.0400
            1    21.9800  -19.0400   21.9800  -26.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12
  REPEAT    1
            2    32.0600  -26.8100   32.0600  -19.4600
            2    39.1300  -19.4600   39.1300  -26.8100
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36
  REPEAT    2
///
ENTRY       C04251                      Compound
NAME        Deoxylimononic acid D-ring-lactone
FORMULA     C26H34O9
MASS        490.2203
REACTION    R03803
ENZYME      3.1.1.46
DBLINKS     PubChem: 6916
            ChEBI: 15787
            NIKKAJI: J2.747.872G
ATOM        35
            1   C2y C    28.4809  -21.6504
            2   C2y C    27.2627  -22.3646
            3   C1x C    29.7119  -22.3583
            4   C1z C    28.4809  -20.2409
            5   C1y C    26.0446  -21.6695
            6   C7x C    30.9363  -21.6567
            7   C1y C    29.6992  -19.5266
            8   C1x C    27.2436  -19.5522
            9   C1a C    28.4745  -18.8505
            10  C1z C    24.8456  -22.3646
            11  C1x C    26.0255  -20.2664
            12  C1b C    26.2561  -24.3346
            13  O7x O    30.9301  -20.2344
            14  O6a O    32.1419  -22.3519
            15  C8y C    29.6927  -18.1363
            16  C1y C    24.8456  -23.7677
            17  C1y C    23.5128  -21.9438
            18  C1b C    25.5904  -21.2607
            19  C8x C    28.5638  -17.3262
            20  C8x C    30.8152  -17.3134
            21  C1z C    23.5062  -24.2015
            22  O2x O    22.6964  -23.0597
            23  C1b C    23.4102  -20.3625
            24  C8x C    28.9976  -16.0060
            25  O2x O    30.3689  -15.9997
            26  C1a C    22.2434  -25.0304
            27  C1a C    23.5117  -25.9236
            28  C6a C    26.6211  -25.6965
            29  O6a O    25.6240  -26.6936
            30  O6a O    27.9830  -26.0615
            31  C1a C    27.2627  -23.7746
            32  O1a O    24.8904  -20.0483
            33  C6a C    22.1978  -19.6625
            34  O6a O    22.1978  -18.2625
            35  O6a O    20.9853  -20.3625
BOND        38
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1
            11    6  13 1
            12    6  14 2
            13    7  15 1 #Down
            14   10  16 1
            15   10  17 1
            16   10  18 1 #Up
            17   15  19 1
            18   15  20 2
            19   16  21 1
            20   17  22 1
            21   17  23 1
            22   19  24 2
            23   20  25 1
            24   21  26 1
            25   21  27 1
            26    7  13 1
            27    8  11 1
            28   12  16 1
            29   21  22 1
            30   24  25 1
            31   12  28 1
            32   28  29 2
            33   28  30 1
            34    2  31 1
            35   18  32 1
            36   23  33 1
            37   33  34 2
            38   33  35 1
///
ENTRY       C04253                      Compound
NAME        Electron-transferring flavoprotein
REACTION    R01588 R02511 R04432 R04433 R05584
ENZYME      1.3.99.3        1.3.99.21       1.5.5.1         1.5.8.1
            1.5.8.2
DBLINKS     PubChem: 6918
///
ENTRY       C04255                      Compound
NAME        N-Acetyl-D-galactosamine 6-sulfate
FORMULA     C8H15NO9S
MASS        301.0468
DBLINKS     CAS: 157296-99-6
            PubChem: 6920
            PDB-CCD: NG6
            NIKKAJI: J2.747.879D
ATOM        19
            1   C1y C    19.7395  -17.4658
            2   C1y C    18.5352  -18.1568
            3   C1y C    19.7395  -16.0840
            4   N1b N    21.3558  -18.1884
            5   C1y C    17.3435  -17.4658
            6   O1a O    18.5352  -19.5323
            7   O2x O    18.5352  -15.3932
            8   O1a O    20.9376  -15.3932
            9   C5a C    22.5476  -17.4976
            10  C1y C    17.3435  -16.0840
            11  O1a O    16.1580  -18.1568
            12  C1a C    23.7393  -18.1884
            13  O5a O    22.5413  -16.1158
            14  C1b C    16.1580  -15.3994
            15  O2a O    15.1058  -16.2869
            16  S4a S    13.7177  -16.2805
            17  O1d O    13.7177  -14.9049
            18  O1d O    12.3422  -16.2805
            19  O1d O    13.7113  -17.6623
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18   16  19 2
            19    7  10 1
///
ENTRY       C04256                      Compound
NAME        N-Acetyl-D-glucosamine 1-phosphate
FORMULA     C8H16NO9P
MASS        301.0563
DBLINKS     PubChem: 6921
            ChEBI: 7125
            KNApSAcK: C00019581
            NIKKAJI: J2.360.864B
ATOM        19
            1   C1y C    18.3585  -18.6478
            2   C1y C    18.3585  -17.2653
            3   C1y C    17.1535  -19.3392
            4   N1b N    19.9757  -19.3645
            5   O2x O    17.1535  -16.5742
            6   O2b O    19.5509  -16.5742
            7   C1y C    15.9549  -18.6478
            8   O1a O    17.1535  -20.7154
            9   C5a C    21.1680  -18.6732
            10  C1y C    15.9549  -17.2653
            11  P1b P    19.5509  -15.1915
            12  O1a O    14.7753  -19.3392
            13  C1a C    22.3604  -19.3645
            14  O5a O    21.1616  -17.2971
            15  C1b C    14.7753  -16.5742
            16  O1c O    19.5509  -13.8152
            17  O1c O    20.9334  -15.1915
            18  O1c O    18.1746  -15.1915
            19  O1a O    13.7226  -17.4684
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 2
            18   15  19 1
            19    7  10 1
///
ENTRY       C04257                      Compound
NAME        N-Acetyl-D-mannosamine 6-phosphate;
            N-Acetylmannosamine 6-phosphate
FORMULA     C8H16NO9P
MASS        301.0563
REACTION    R02087 R02705 R02706 R04435
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.5.1.56        2.5.1.57        2.7.1.60        3.1.3.-
            5.1.3.9
DBLINKS     PubChem: 6922
            ChEBI: 28273
            KNApSAcK: C00019582
            3DMET: B01726
            NIKKAJI: J1.506.097B
ATOM        19
            1   C1y C    29.4877  -21.2219
            2   C1y C    28.2869  -21.9044
            3   C1y C    29.4877  -19.8379
            4   N1b N    31.0612  -21.9044
            5   C1y C    27.0925  -21.2219
            6   O1a O    28.2869  -23.2758
            7   O2x O    28.2869  -19.1554
            8   O1a O    30.6758  -19.1554
            9   C5a C    31.0612  -23.4213
            10  C1y C    27.0925  -19.8379
            11  O1a O    25.9170  -21.9044
            12  C1a C    32.2556  -24.0975
            13  O5a O    29.8732  -24.1040
            14  C1b C    25.9170  -19.1554
            15  O2b O    24.8680  -20.0402
            16  P1b P    23.4839  -20.0402
            17  O1c O    22.1062  -20.0402
            18  O1c O    23.4839  -18.6624
            19  O1c O    23.4777  -21.4116
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Either
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7  10 1
///
ENTRY       C04258                      Compound
NAME        N-Formyl-L-methionylaminoacyl-tRNA
FORMULA     C18H28N2O13PSR3(C5H8O6PR)n
REACTION    R04268
ENZYME      3.5.1.27
DBLINKS     PubChem: 6923
ATOM        51
            1   C1y C     0.0690    1.2310
            2   C1y C    -0.1310    1.8517
            3   C1y C     0.7310    1.2310
            4   O2b O    -0.3897    0.3862
            5   O2x O     0.3897    2.2276
            6   C1b C    -0.4448    2.5069
            7   C1y C     0.9207    1.8414
            8   O1a O     1.1172    0.7103
            9   P1b P    -0.3897   -0.2621
            10  O2b O    -1.0931    2.5069
            11  R   R     1.5448    2.0379
            12  O2b O     0.9034   -0.2690
            13  O1c O    -0.3897   -0.9103
            14  O1c O    -1.0379   -0.2621
            15  P1b P    -2.1724    2.5069
            16  C1b C     1.6345   -0.2690
            17  O2b O    -2.1724    3.1552
            18  O1c O    -2.1724    1.8586
            19  O1c O    -2.8207    2.5069
            20  C1y C     2.0759   -0.9172
            21  C1y C    -2.1690    3.8000
            22  C1y C     2.2793   -1.5345
            23  O2x O     2.5966   -0.5379
            24  C1y C    -2.3724    4.4172
            25  C1y C    -1.5069    3.8000
            26  C1y C     2.9414   -1.5345
            27  O7a O     1.8310   -2.2345
            28  C1y C     3.1310   -0.9276
            29  O2x O    -1.8517    4.7966
            30  C1b C    -2.6793    5.0483
            31  C1y C    -1.3207    4.4103
            32  O1a O    -1.1241    3.2793
            33  O1a O     3.3241   -2.0586
            34  C7a C     1.8345   -2.8862
            35  R   R     3.7517   -0.7276
            36  O1a O    -3.3276    5.0483
            37  R   R    -0.6966    4.6069
            38  C1c C     1.3035   -3.2621
            39  O6a O     2.4207   -3.1586
            40  N1b N     1.3069   -4.0655
            41  R   R     0.7138   -2.9897
            42  C5a C     0.7793   -4.4379
            43  C1c C     0.1655   -4.2241
            44  O5a O     0.7793   -5.0793
            45  C1b C    -0.3759   -4.5862
            46  N1b N     0.1621   -3.5310
            47  C1b C    -0.9897   -4.3655
            48  C4a C    -0.4103   -3.2207
            49  S2a S    -1.4000   -4.8690
            50  O4a O    -0.4000   -2.5207
            51  C1a C    -2.0138   -4.6517
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1
            41   40  42 1
            42   42  43 1
            43   42  44 2
            44   43  45 1
            45   43  46 1 #Down
            46   45  47 1
            47   46  48 1
            48   47  49 1
            49   48  50 2
            50   49  51 1
            51    5   7 1
            52   26  28 1
            53   29  31 1
BRACKET     1    -1.6483    2.1483   -1.6483    2.8793
            1     0.2103    0.1207    0.2103   -0.6000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C04259                      Compound
NAME        Nalpha,Nalpha-Dimethyl-L-histidine
FORMULA     C8H13N3O2
MASS        183.1008
REACTION    R04436
ENZYME      2.1.1.44
DBLINKS     PubChem: 6924
            ChEBI: 16029
            NIKKAJI: J2.749.606G
ATOM        13
            1   C8y C    16.4440  -14.1884
            2   C1b C    15.7405  -13.7849
            3   C8x C    16.4440  -14.9263
            4   N5x N    17.7267  -14.1884
            5   C1c C    15.0336  -14.1884
            6   N4x N    17.0819  -15.2953
            7   C8x C    17.7267  -14.9263
            8   C6a C    14.3336  -13.7849
            9   N1c N    15.0336  -15.0022
            10  O6a O    13.6267  -14.1884
            11  O6a O    14.3336  -12.9677
            12  C1a C    14.3191  -15.4147
            13  C1a C    15.7480  -15.4147
BOND        13
            1     1   3 2
            2     1   4 1
            3     2   5 1
            4     3   6 1
            5     4   7 2
            6     5   8 1
            7     5   9 1 #Down
            8     8  10 1
            9     8  11 2
            10    6   7 1
            11    9  12 1
            12    1   2 1
            13    9  13 1
///
ENTRY       C04260                      Compound
NAME        O-D-Alanyl-poly(ribitol phosphate)
FORMULA     (C8H16NO8P)n
REACTION    R02718
PATHWAY     ko00473  D-Alanine metabolism
ENZYME      6.1.1.13
DBLINKS     PubChem: 6925
ATOM        20
            1   C1c C    28.9100  -24.1500
            2   C1b C    30.1000  -24.7800
            3   C1c C    27.7200  -24.7800
            4   O1a O    28.9100  -22.8900
            5   O2b O    31.3600  -24.1500
            6   C1c C    26.5300  -24.1500
            7   O1a O    27.7900  -26.0400
            8   P1b P    32.7600  -24.1500
            9   C1a C    25.2700  -24.7800
            10  O7a O    26.5300  -22.8900
            11  O1c O    34.0900  -24.1500
            12  O1c O    32.6900  -22.8900
            13  O1c O    32.6900  -25.4800
            14  Z   *    23.5900  -24.1500
            15  Z   *    36.4000  -24.2200
            16  C7a C    26.5300  -21.4900
            17  C1c C    25.4100  -20.7900
            18  O6a O    27.6500  -20.7900
            19  C1a C    25.3400  -19.3900
            20  N1a N    24.2900  -21.4900
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     5   8 1
            8     6   9 1
            9     6  10 1 #Down
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   11  15 1
            15   16  17 1
            16   16  18 2
            17   17  19 1
            18   17  20 1 #Down
            19   16  10 1
BRACKET     1    24.5000  -25.1300   24.5000  -23.6600
            1    35.4900  -23.7300   35.4900  -25.1300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  16  17  18
            1   19  20
  REPEAT    1
///
ENTRY       C04261                      Compound
NAME        Protein N(pi)-phospho-L-histidine;
            Protein N-pros-phospho-L-histidine;
            Protein N-pros-phosphohistidine;
            Protein Npi-phospho-L-histidine
FORMULA     C7H9N4O5PR2
REACTION    R00811 R02625 R02628 R02630 R02631 R02704 R02738 R02780
            R03076 R03232 R04076 R04111 R04393 R04394 R05132 R05199
            R05570 R05820 R06212 R06229 R06236 R06237 R07671 R08366
            R08367 R08559 R08860
ENZYME      2.7.1.69        2.7.3.9         2.7.13.1
DBLINKS     PubChem: 6926
ATOM        19
            1   N1b N    24.7100  -17.8500
            2   C5a C    25.9000  -17.1500
            3   C1c C    27.1600  -17.8500
            4   C1b C    28.3500  -17.1500
            5   C8y C    29.5400  -17.8500
            6   R   R    23.3100  -17.8500
            7   O5a O    25.9000  -15.7500
            8   N1b N    27.1600  -19.2500
            9   C5a C    27.1600  -20.6500
            10  O5a O    25.9700  -21.3500
            11  R   R    28.3500  -21.3500
            12  C8x C    29.6800  -19.2500
            13  N5x N    31.0100  -19.5300
            14  C8x C    31.7800  -18.3400
            15  N4y N    30.8000  -17.2900
            16  P1b P    30.8000  -15.8900
            17  O1c O    30.8000  -14.4900
            18  O1c O    29.4000  -15.8900
            19  O1c O    32.2000  -15.8900
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     8   9 1
            9     9  10 2
            10    9  11 1
            11    5  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15    5  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 1
            19   16  19 2
///
ENTRY       C04262                      Compound
NAME        Protein N(tau)-phospho-L-histidine;
            Protein N-tele-phospho-L-histidine;
            Protein N-tele-phosphohistidine
FORMULA     C7H9N4O5PR2
REACTION    R02626
ENZYME      2.7.13.2
DBLINKS     PubChem: 6927
ATOM        19
            1   N1b N    24.7100  -17.8500
            2   C5a C    25.9000  -17.1500
            3   C1c C    27.1600  -17.8500
            4   C1b C    28.3500  -17.1500
            5   C8y C    29.5400  -17.8500
            6   R   R    23.3100  -17.8500
            7   O5a O    25.9000  -15.7500
            8   N1b N    27.1600  -19.2500
            9   C5a C    27.1600  -20.6500
            10  O5a O    25.9700  -21.3500
            11  R   R    28.3500  -21.3500
            12  C8x C    29.6800  -19.2500
            13  N4y N    31.0100  -19.5300
            14  C8x C    31.7800  -18.3400
            15  N5x N    30.8000  -17.2900
            16  P1b P    31.0100  -20.9300
            17  O1c O    31.0100  -22.3300
            18  O1c O    29.6100  -20.9300
            19  O1c O    32.4100  -20.9300
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     8   9 1
            9     9  10 2
            10    9  11 1
            11    5  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15    5  15 1
            16   13  16 1
            17   16  17 1
            18   16  18 2
            19   16  19 1
///
ENTRY       C04264                      Compound
NAME        S-(4-Bromophenyl)-mercaptopyruvate
FORMULA     C9H7BrO3S
MASS        273.9299
REACTION    R04338
ENZYME      2.6.1.75
DBLINKS     PubChem: 6929
            ChEBI: 17468 8934
            3DMET: B00696
            NIKKAJI: J367.684F
ATOM        14
            1   C5a C    20.4204  -16.5319
            2   C6a C    21.6258  -17.2308
            3   C1b C    19.2087  -17.2308
            4   O5a O    20.4204  -15.1405
            5   O6a O    21.6195  -18.7684
            6   O6a O    22.8312  -16.5319
            7   S2a S    18.0033  -16.5384
            8   C8y C    16.8044  -17.2499
            9   C8x C    15.5927  -16.5575
            10  C8x C    16.8236  -18.6541
            11  C8x C    14.3745  -17.2756
            12  C8x C    15.6118  -19.3722
            13  C8y C    14.3745  -18.6797
            14  X   Br   13.1691  -19.3850
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 2
            13   13  14 1
            14   12  13 1
///
ENTRY       C04265                      Compound
NAME        alpha,alpha'-Trehalose 6-palmitate
FORMULA     C28H52O12
MASS        580.3459
REMARK
DBLINKS     PubChem: 6930
            3DMET: B01727
            NIKKAJI: J1.129.528B
ATOM        40
            1   C1y C    29.5755  -22.7412
            2   O2a O    30.7830  -22.0348
            3   O2x O    28.3489  -22.0411
            4   C1y C    29.5755  -24.1541
            5   C1y C    31.9968  -21.3412
            6   C1y C    27.1414  -22.7412
            7   C1y C    28.3489  -24.8671
            8   O1a O    30.7830  -24.8477
            9   O2x O    33.2042  -22.0605
            10  C1y C    31.9968  -19.9281
            11  C1y C    27.1414  -24.1541
            12  C1b C    25.9276  -22.0411
            13  O1a O    28.3424  -26.2606
            14  C1y C    34.4309  -21.3412
            15  C1y C    33.2042  -19.2345
            16  O1a O    30.7893  -19.2345
            17  O1a O    25.9276  -24.8477
            18  O7a O    25.9339  -20.6539
            19  C1y C    34.4309  -19.9281
            20  C1b C    35.6447  -22.0411
            21  O1a O    33.2042  -17.8344
            22  C7a C    25.9339  -19.2539
            23  O1a O    35.6384  -19.2282
            24  O1a O    36.8522  -21.3412
            25  C1b C    24.7265  -18.5601
            26  O6a O    27.1414  -18.5537
            27  C1b C    23.5192  -19.2539
            28  C1b C    22.3052  -18.5601
            29  C1b C    21.0979  -19.2539
            30  C1b C    19.8905  -18.5601
            31  C1b C    18.6767  -19.2539
            32  C1b C    17.4692  -18.5601
            33  C1b C    17.4692  -17.1600
            34  C1b C    18.6767  -16.4601
            35  C1b C    19.8905  -17.1600
            36  C1b C    21.0979  -16.4601
            37  C1b C    22.3052  -17.1600
            38  C1b C    23.5192  -16.4601
            39  C1b C    24.7265  -17.1600
            40  C1a C    25.9339  -16.4601
BOND        41
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Down
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   14  20 1 #Up
            20   15  21 1 #Up
            21   18  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   22  26 2
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40    7  11 1
            41   15  19 1
///
ENTRY       C04266                      Compound
NAME        alpha-D-Glucosyllipopolysaccharide
REACTION    R01995
ENZYME      2.4.1.73
DBLINKS     PubChem: 6931
///
ENTRY       C04268                      Compound
NAME        dTDP-4-amino-4,6-dideoxy-D-glucose
FORMULA     C16H27N3O14P2
MASS        547.0968
REACTION    R02773 R08583
PATHWAY     ko00523  Polyketide sugar unit biosynthesis
ENZYME      2.6.1.33        4.3.1.-
DBLINKS     PubChem: 6932
            ChEBI: 15952
            NIKKAJI: J2.749.614H
ATOM        35
            1   C1y C    28.3116  -17.7665
            2   N4y N    29.0252  -16.1078
            3   O2x O    27.2701  -17.0336
            4   C1x C    27.9066  -18.9878
            5   C8y C    30.1181  -15.4521
            6   C8x C    27.8938  -15.4521
            7   C1y C    26.2351  -17.7665
            8   C1y C    26.6401  -18.9878
            9   N4x N    30.1181  -14.1663
            10  O5x O    31.2302  -16.1015
            11  C8y C    27.8938  -14.1663
            12  C1b C    25.4444  -16.5899
            13  O1a O    25.9716  -20.1001
            14  C8y C    29.0187  -13.5234
            15  C1a C    26.7751  -13.5234
            16  O2b O    24.0943  -15.8764
            17  O5x O    29.0187  -12.2504
            18  P1b P    22.5771  -15.8764
            19  O2c O    21.0534  -15.8764
            20  O1c O    22.6343  -14.3526
            21  O1c O    22.6343  -17.4000
            22  P1b P    19.5233  -15.8764
            23  O2b O    18.0061  -15.8764
            24  O1c O    19.5169  -14.3526
            25  O1c O    19.5169  -17.4000
            26  C1y C    16.7783  -16.5964
            27  C1y C    16.7783  -18.0171
            28  O2x O    15.5567  -15.8828
            29  C1y C    15.5567  -18.7245
            30  O1a O    18.0061  -18.7245
            31  C1y C    14.3225  -16.5964
            32  C1y C    14.3225  -18.0171
            33  O1a O    15.5375  -20.1451
            34  C1a C    13.0946  -15.8828
            35  N1a N    13.0946  -18.7179
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1 #Down
            35    7   8 1
            36   11  14 1
            37   31  32 1
///
ENTRY       C04271                      Compound
NAME        (6aR,11aR)-3,9-Dihydroxypterocarpan
FORMULA     C15H12O4
MASS        256.0736
REMARK
REACTION    R03452 R07728
PATHWAY     ko00943  Isoflavonoid biosynthesis
ENZYME      1.1.1.246       1.14.13.28
DBLINKS     PubChem: 6934
            ChEBI: 15648
            3DMET: B01728
            NIKKAJI: J346.404K
ATOM        19
            1   C1y C     3.2247   -6.1081
            2   C1y C     3.9400   -5.7073
            3   C8y C     2.5122   -5.7004
            4   O2x O     3.3867   -6.9171
            5   C8y C     4.5483   -6.2639
            6   C1x C     3.9434   -4.8810
            7   C8y C     2.5156   -4.8699
            8   C8x C     1.8031   -6.1081
            9   C8y C     4.2096   -7.0068
            10  C8x C     5.3677   -6.1805
            11  O2x O     3.2350   -4.4624
            12  C8x C     1.8031   -4.4589
            13  C8x C     1.0879   -5.7004
            14  C8x C     4.6904   -7.6814
            15  C8x C     5.8449   -6.8482
            16  C8y C     1.0879   -4.8699
            17  C8y C     5.5098   -7.5978
            18  O1a O     0.3720   -4.4589
            19  O1a O     5.9905   -8.2690
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 2
            15   12  16 2
            16   14  17 2
            17   16  18 1
            18   17  19 1
            19    5   9 2
            20    7  11 1
            21   13  16 1
            22   15  17 1
///
ENTRY       C04272                      Compound
NAME        (R)-2,3-Dihydroxy-3-methylbutanoate;
            (R)-2,3-Dihydroxy-isovalerate;
            (R)-2,3-Dihydroxy-isovaleric acid;
            (2R)-2,3-Dihydroxy-3-methylbutanoate
FORMULA     C5H10O4
MASS        134.0579
REACTION    R04439 R04440 R04441
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.86        4.2.1.9
DBLINKS     PubChem: 6935
            ChEBI: 15684 49072
            3DMET: B01729
            NIKKAJI: J57.649B
ATOM        9
            1   C1c C    18.2185  -17.6678
            2   C1d C    16.6701  -16.8344
            3   C6a C    19.3875  -16.9899
            4   O1a O    18.2185  -19.0233
            5   C1a C    15.4949  -17.5123
            6   C1a C    16.6701  -15.4850
            7   O1a O    16.6826  -18.1590
            8   O6a O    20.5566  -17.6739
            9   O6a O    19.3812  -15.6405
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
///
ENTRY       C04273                      Compound
NAME        (S)-Mandelonitrile beta-D-glucoside
FORMULA     C14H17NO6
MASS        295.1056
DBLINKS     PubChem: 6936
            ChEBI: 27761
            NIKKAJI: J617.645C
ATOM        21
            1   C1y C    16.7867  -16.2048
            2   O2a O    18.6874  -15.3831
            3   O2x O    15.6217  -15.5424
            4   C1y C    16.7867  -17.5537
            5   C1c C    20.4412  -16.2905
            6   C1y C    14.4628  -16.2048
            7   C1y C    15.6217  -18.2404
            8   O1a O    17.9455  -18.2219
            9   C8y C    20.4412  -17.6211
            10  C3b C    21.5938  -15.6160
            11  C1y C    14.4628  -17.5537
            12  C1b C    13.3100  -15.5424
            13  O1a O    15.6156  -19.5710
            14  C8x C    19.2884  -18.2895
            15  C8x C    21.6123  -18.2895
            16  N3a N    22.7466  -14.9478
            17  O1a O    13.3040  -18.2159
            18  O1a O    13.3100  -14.2058
            19  C8x C    19.2884  -19.6384
            20  C8x C    21.6123  -19.6384
            21  C8x C    20.4412  -20.3191
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 2
            14    9  15 1
            15   10  16 3
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   15  20 2
            20   19  21 2
            21    7  11 1
            22   20  21 1
///
ENTRY       C04274                      Compound
NAME        1,2-Epoxy-3-(p-Nitrophenoxy)propane;
            EPNP
FORMULA     C9H9NO4
MASS        195.0532
ENZYME      3.4.21.101 (I)
DBLINKS     CAS: 5255-75-4
            PubChem: 6937
            ChEBI: 508
            NIKKAJI: J39.054B
ATOM        14
            1   C8y C    18.5523  -19.1244
            2   C8x C    17.3166  -18.3986
            3   C8x C    19.8010  -18.3986
            4   N2b N    18.5457  -20.5431 #+
            5   C8x C    17.3166  -16.9604
            6   C8x C    19.8010  -16.9604
            7   O3a O    20.0560  -21.6283
            8   O3a O    16.8720  -21.6506 #-
            9   C8y C    18.5523  -16.2477
            10  O2a O    17.5913  -15.1953
            11  C1b C    17.9900  -14.2081
            12  C1y C    16.9636  -13.9336
            13  C1x C    16.6105  -12.8810
            14  O2x O    15.8979  -14.1165
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     4   8 1
            8     5   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14    6   9 1
            15   13  14 1
///
ENTRY       C04275                      Compound
NAME        1,2-Bis-O-sinapoyl-beta-D-glucoside
FORMULA     C28H32O14
MASS        592.1792
REACTION    R00063
ENZYME      2.3.1.103
DBLINKS     PubChem: 6938
            ChEBI: 27993
            NIKKAJI: J2.749.615F
ATOM        42
            1   C1y C    -1.1138    0.0103
            2   C1y C    -1.1138    0.7690
            3   C1y C    -1.7724   -0.3724
            4   O7a O    -0.4655   -0.3621
            5   O2x O    -1.7724    1.1448
            6   O7a O    -0.4655    1.1483
            7   C1y C    -2.4207    0.0103
            8   O1a O    -1.7724   -1.1241
            9   C7a C     0.1862   -0.7345
            10  C1y C    -2.4207    0.7690
            11  C7a C    -0.4690    1.8966
            12  O1a O    -3.0724   -0.3621
            13  C2b C     0.1862   -1.4828
            14  O6a O     0.8345   -0.3586
            15  C1b C    -3.0690    1.1448
            16  C2b C     0.1828    2.2724
            17  O6a O    -1.1138    2.2759
            18  C2b C    -0.4621   -1.8621
            19  O1a O    -3.0690    1.8931
            20  C2b C     0.8310    1.8966
            21  C8y C    -0.4586   -2.6103
            22  C8y C     1.4828    2.2724
            23  C8x C    -1.1069   -2.9862
            24  C8x C     0.2000   -2.9862
            25  C8x C     2.1310    1.8931
            26  C8x C     1.4793    3.0276
            27  C8y C    -1.1069   -3.7448
            28  C8y C     0.2000   -3.7448
            29  C8y C     2.7862    2.2690
            30  C8y C     2.1379    3.4034
            31  C8y C    -0.4586   -4.1276
            32  O2a O    -1.7586   -4.1172
            33  O2a O     0.8483   -4.1172
            34  C8y C     2.7966    3.0241
            35  O2a O     3.4345    1.8897
            36  O2a O     2.1379    4.1552
            37  O1a O    -0.4621   -4.8759
            38  C1a C    -2.4069   -3.7379
            39  C1a C     1.4966   -3.7414
            40  O1a O     3.4483    3.3966
            41  C1a C     4.0483    2.3517
            42  C1a C     1.4897    4.5310
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 2
            17   13  18 2
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 2
            23   21  24 1
            24   22  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   25  29 1
            29   26  30 2
            30   27  31 2
            31   27  32 1
            32   28  33 1
            33   29  34 2
            34   29  35 1
            35   30  36 1
            36   31  37 1
            37   32  38 1
            38   33  39 1
            39   34  40 1
            40   35  41 1
            41   36  42 1
            42    7  10 1
            43   28  31 1
            44   30  34 1
///
ENTRY       C04276                      Compound
NAME        1,6-alpha-D-Mannosyloligosaccharide
FORMULA     C12H21O10(C12H20O11)n
REMARK      Same as: G10509
REACTION    R06046
ENZYME      2.4.1.199
DBLINKS     PubChem: 6939
ATOM        46
            1   C1y C     0.7103    0.0897
            2   C1y C     0.7103    0.8276
            3   O2a O     0.1966   -0.4931
            4   C1y C     1.3414   -0.2828
            5   O2x O     1.3414    1.1897
            6   C1b C     0.0793    1.1897
            7   C1y C    -0.9000   -0.8862
            8   C1y C     1.9793    0.0897
            9   O1a O     1.3379   -1.0103
            10  C1y C     1.9793    0.8276
            11  O1a O     0.0793    1.9172
            12  O2x O    -1.5379   -0.5241
            13  C1y C    -0.9000   -1.6207
            14  O1a O     2.6655   -0.3207
            15  O2a O     2.6069    1.1931
            16  C1y C    -2.1690   -0.8862
            17  C1y C    -1.5379   -1.9931
            18  O1a O    -0.2690   -1.9862
            19  C1y C     3.2379    1.5552
            20  C1b C    -2.7966   -0.5241
            21  C1y C    -2.1690   -1.6207
            22  O1a O    -1.5414   -2.7207
            23  C1y C     3.2379    2.2897
            24  C1y C     3.8690    1.1828
            25  O2a O    -3.4448   -0.8414
            26  O1a O    -2.8241   -1.8448
            27  O2x O     3.8690    2.6552
            28  C1b C     2.6241    2.7103
            29  C1y C     4.5069    1.5552
            30  O1a O     3.8759    0.4103
            31  C1y C    -4.0724   -1.2069
            32  C1y C     4.5069    2.2897
            33  O1a O     2.5828    3.4828
            34  O1a O     5.1379    1.1897
            35  O2x O    -4.7138   -0.8414
            36  C1y C    -4.0724   -1.9414
            37  O1a O     5.1345    2.6552
            38  C1y C    -5.3448   -1.2069
            39  C1y C    -4.7138   -2.3138
            40  O1a O    -3.4379   -2.4586
            41  Z   *     6.3035    2.6552
            42  C1y C    -5.3448   -1.9414
            43  C1b C    -5.9724   -0.8414
            44  O1a O    -4.6931   -3.1897
            45  O1a O    -5.9724   -2.3034
            46  O1a O    -5.9586   -0.1310
BOND        49
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1 #Up
            20   16  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1 #Down
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Down
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Up
            40   37  41 1
            41   38  42 1
            42   38  43 1 #Up
            43   39  44 1 #Up
            44   42  45 1 #Down
            45   43  46 1
            46    8  10 1
            47   17  21 1
            48   29  32 1
            49   39  42 1
BRACKET     1    -0.4897   -1.0621   -0.4897   -0.2621
            1     5.7207    3.0690    5.7207    2.2690
            1  n
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  11  14  15  19  23  24  27
            1   28  29  30  32  33  34  37
  REPEAT    1
///
ENTRY       C04277                      Compound
NAME        1,8-Diazacyclotetradecane-2,9-dione
FORMULA     C12H22N2O2
MASS        226.1681
REACTION    R03448
ENZYME      3.5.2.12
DBLINKS     PubChem: 6940
            ChEBI: 16968
            3DMET: B00697
            NIKKAJI: J450.663D
ATOM        16
            1   C5x C    19.2384  -16.2097
            2   C1x C    20.6218  -16.0167
            3   N1x N    18.6657  -14.9228
            4   O5x O    18.5627  -17.4324
            5   C1x C    21.3876  -17.2200
            6   C1x C    17.2628  -14.9357
            7   C1x C    20.6475  -18.3975
            8   C1x C    16.7158  -16.2226
            9   C1x C    19.2642  -18.2109
            10  C1x C    15.3454  -16.0554
            11  C1x C    18.7107  -19.5043
            12  C1x C    14.6053  -17.2392
            13  N1x N    17.3079  -19.5108
            14  C1x C    15.3646  -18.4233
            15  C5x C    16.7352  -18.2238
            16  O5x O    17.4110  -17.0013
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   14  15 1
///
ENTRY       C04280                      Compound
NAME        1-Guanidino-1-deoxy-scyllo-inositol;
            Amidino-scyllo-inosamine
FORMULA     C7H15N3O5
MASS        221.1012
REACTION    R03496 R08843
PATHWAY     ko00521  Streptomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      3.1.3.40
DBLINKS     PubChem: 6942
            ChEBI: 17110
            NIKKAJI: J2.749.618K
ATOM        15
            1   C1y C    31.3527  -21.1109
            2   C1y C    32.5252  -20.4312
            3   C1y C    31.3527  -22.4829
            4   N1b N    29.3821  -20.6993
            5   C1y C    33.7164  -21.1109
            6   O1a O    32.5252  -19.0778
            7   C1y C    32.5252  -23.1752
            8   O1a O    30.1741  -23.1566
            9   C2c C    28.5088  -19.7689
            10  C1y C    33.7164  -22.4829
            11  O1a O    34.8889  -20.4312
            12  O1a O    32.5252  -24.5348
            13  N1a N    28.5150  -18.4092
            14  N2a N    27.3302  -20.4425
            15  O1a O    34.8951  -23.1566
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Down
            15    7  10 1
///
ENTRY       C04281                      Compound
NAME        L-1-Pyrroline-3-hydroxy-5-carboxylate;
            3-Hydroxy-L-1-pyrroline-5-carboxylate;
            (3R,5S)-1-Pyrroline-3-hydroxy-5-carboxylate
FORMULA     C5H7NO3
MASS        129.0426
REACTION    R03291 R03293 R03295 R04443 R04444 R04445
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      1.5.1.2         1.5.1.12        1.5.-.-
DBLINKS     PubChem: 6943
            ChEBI: 6151
            3DMET: B04933
            NIKKAJI: J2.749.619I
ATOM        9
            1   C1y C    26.7593  -21.2471
            2   C1x C    26.7593  -22.5398
            3   N2x N    27.8732  -20.5918
            4   C6a C    25.6334  -20.6038
            5   C1y C    28.9932  -22.5398
            6   C2x C    28.9932  -21.2471
            7   O6a O    25.6334  -19.3051
            8   O6a O    24.5134  -21.2591
            9   O1a O    29.9106  -23.4572
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 1 #Down
            9     5   6 1
///
ENTRY       C04282                      Compound
NAME        1-Pyrroline-4-hydroxy-2-carboxylate
FORMULA     C5H7NO3
MASS        129.0426
REACTION    R02280 R04221 R04446 R04447
PATHWAY     ko00330  Arginine and proline metabolism
ENZYME      1.4.3.3         3.5.4.22
DBLINKS     PubChem: 6944
            ChEBI: 16352
            3DMET: B04934
            NIKKAJI: J2.361.836B
ATOM        9
            1   C2y C    18.4607  -17.1172
            2   C1x C    18.4607  -18.4103
            3   N2x N    17.3404  -16.4617
            4   C6a C    19.5869  -16.4676
            5   C1y C    16.2262  -18.4103
            6   C1x C    16.2262  -17.1172
            7   O6a O    20.7072  -17.1231
            8   O6a O    19.5869  -15.1747
            9   O1a O    15.3086  -19.3279
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5   6 1
///
ENTRY       C04283                      Compound
NAME        2'-Deoxyribonucleoside triphosphate
FORMULA     C5H12O12P3R
REACTION    R04315
ENZYME      1.17.4.2
DBLINKS     PubChem: 6945
            ChEBI: 16516
ATOM        21
            1   C1y C     1.9138   -0.5621
            2   O2x O     2.5759   -0.0828
            3   C1y C     2.1621   -1.3552
            4   C1b C     1.1276   -0.3069
            5   C1y C     3.2483   -0.5621
            6   C1x C     2.9897   -1.3552
            7   O1a O     1.6724   -2.0172
            8   O2b O     0.9621    0.5034
            9   R   R     4.0310   -0.3069
            10  P1b P     0.1345    0.5034
            11  O2c O    -0.6897    0.5034
            12  O1c O     0.1345    1.3276
            13  O1c O     0.1310   -0.3207
            14  P1b P    -1.5172    0.5034
            15  O2c O    -2.3379    0.5034
            16  O1c O    -1.5172    1.3276
            17  O1c O    -1.5207   -0.3207
            18  P1b P    -3.1655    0.5034
            19  O1c O    -3.9931    0.5034
            20  O1c O    -3.1655    1.3276
            21  O1c O    -3.1690   -0.3207
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Up
            9     8  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    5   6 1
///
ENTRY       C04284                      Compound
NAME        2-Heptyl-4-hydroxyquinoline-N-oxide
FORMULA     C16H21NO2
MASS        259.1572
ENZYME      1.13.11.34 (I)
DBLINKS     CAS: 341-88-8
            PubChem: 6946
            ChEBI: 28362
            KNApSAcK: C00026381
            PDB-CCD: HQO
            NIKKAJI: J134.034D
ATOM        19
            1   C8y C    -1.6586    0.1828
            2   C8y C    -1.6621   -0.6448
            3   N5y N    -0.9379    0.5966 #+
            4   C8x C    -2.3759    0.6000
            5   C8y C    -0.9448   -1.0621
            6   C8x C    -2.3759   -1.0586
            7   C8y C    -0.2207    0.1759
            8   O3a O    -0.9345    1.4207 #-
            9   C8x C    -3.0931    0.1828
            10  C8x C    -0.2241   -0.6517
            11  O1a O    -0.9483   -1.8862
            12  C8x C    -3.0931   -0.6448
            13  C1b C     0.4966    0.5862
            14  C1b C     1.2069    0.1690
            15  C1b C     1.9241    0.5793
            16  C1b C     2.6379    0.1621
            17  C1b C     3.3552    0.5724
            18  C1b C     4.0655    0.1552
            19  C1a C     4.7828    0.5655
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19    7  10 1
            20    9  12 1
///
ENTRY       C04285                      Compound
NAME        3,5-Dibromo-4-hydroxyphenylpyruvate
FORMULA     C9H6Br2O4
MASS        335.8633
DBLINKS     PubChem: 6947
            ChEBI: 28128
            NIKKAJI: J2.749.620B
ATOM        15
            1   C8y C    17.9989  -17.1873
            2   C8x C    16.7866  -17.8866
            3   C8x C    19.2178  -17.8866
            4   C1b C    17.9924  -15.7955
            5   C8y C    16.7866  -19.2977
            6   C8y C    19.2178  -19.2977
            7   C5a C    19.1984  -15.0962
            8   C8y C    17.9989  -20.0098
            9   X   Br   15.5742  -19.9905
            10  X   Br   20.4301  -19.9905
            11  C6a C    19.1984  -13.6979
            12  O5a O    20.4107  -15.7890
            13  O1a O    17.9924  -21.4082
            14  O6a O    20.4044  -13.0052
            15  O6a O    17.9861  -13.0115
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 1
///
ENTRY       C04286                      Compound
NAME        3,5-Dinitro-4-hydroxyphenylpyruvate
FORMULA     C9H6N2O8
MASS        270.0124
DBLINKS     PubChem: 6948
            NIKKAJI: J2.749.621K
ATOM        19
            1   C8y C    16.8186  -19.2868
            2   C8y C    18.0250  -19.9990
            3   C8x C    16.8186  -17.8752
            4   N2b N    15.6058  -19.9798 #+
            5   C8y C    19.2506  -19.2868
            6   O1a O    18.0250  -21.4680
            7   C8y C    18.0250  -17.1756
            8   O3a O    15.5995  -21.5058
            9   O3a O    14.2531  -19.1340 #-
            10  C8x C    19.2506  -17.8752
            11  N2b N    20.4635  -19.9798 #+
            12  C1b C    18.0250  -15.7831
            13  O3a O    22.0134  -19.1468
            14  O3a O    20.4698  -21.4552 #-
            15  C5a C    19.2314  -15.0838
            16  C6a C    19.2249  -13.6848
            17  O5a O    20.4441  -15.7768
            18  O6a O    20.4378  -12.9855
            19  O6a O    18.0121  -12.9918
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   16  19 2
            19    7  10 1
///
ENTRY       C04287                      Compound
NAME        3D-(3,5/4)-Trihydroxycyclohexane-1,2-dione;
            D-2,3-Diketo-4-deoxy-epi-inositol;
            (3R,4S,5R)-3,4,5-Trihydroxy-1,2-cyclohexanedione;
            3,5/4-Trihydroxycyclohexa-1,2-dione
FORMULA     C6H8O5
MASS        160.0372
REACTION    R02782 R08603
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
ENZYME      3.7.1.-         4.2.1.44
DBLINKS     CAS: 949461-91-0
            PubChem: 6949
            ChEBI: 16145
            3DMET: B01730
            NIKKAJI: J2.749.622I
ATOM        11
            1   C1y C    25.9700  -22.0500
            2   C1y C    27.1600  -22.7500
            3   C5x C    25.9700  -20.6500
            4   O1a O    24.7100  -22.7500
            5   C1y C    28.3500  -22.0500
            6   O1a O    27.1600  -24.1500
            7   C5x C    27.1600  -19.9500
            8   O5x O    24.7100  -19.9500
            9   C1x C    28.3500  -20.6500
            10  O1a O    29.6100  -22.7500
            11  O5x O    27.1600  -18.5500
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    7   9 1
///
ENTRY       C04290                      Compound
NAME        4-(3-Methylbut-2-enyl)-L-tryptophan
FORMULA     C16H20N2O2
MASS        272.1525
REACTION    R01657
ENZYME      2.5.1.34
DBLINKS     PubChem: 6950
            ChEBI: 17619
            NIKKAJI: J691.322I
ATOM        20
            1   C8y C    16.4491  -19.1573
            2   C8y C    17.8275  -19.2856
            3   C8y C    15.8978  -20.4268
            4   C8y C    15.7247  -18.0220
            5   C8x C    18.1160  -20.6383
            6   C1b C    18.7506  -18.2470
            7   N4x N    16.9427  -21.3307
            8   C8x C    14.3463  -20.4074
            9   C8x C    14.3270  -17.9713
            10  C1b C    16.3978  -16.7275
            11  C1c C    20.1162  -18.5291
            12  C8x C    13.6411  -19.2023
            13  C2b C    15.6797  -15.5350
            14  C6a C    21.0458  -17.4840
            15  N1a N    20.5587  -19.8497
            16  C2c C    16.3593  -14.3170
            17  O6a O    22.4114  -17.7726
            18  O6a O    20.6035  -16.1634
            19  C1a C    15.6413  -13.1180
            20  C1a C    17.7570  -14.3614
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    6  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   11  15 1 #Up
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 1
            20    5   7 1
            21    9  12 1
///
ENTRY       C04291                      Compound
NAME        4-(Dimethylamino)phenylazoxybenzene
FORMULA     C14H15N3O
MASS        241.1215
REACTION    R04303
ENZYME      1.7.1.11
DBLINKS     PubChem: 6951
            ChEBI: 17467
            3DMET: B00698
            NIKKAJI: J103.021C
ATOM        18
            1   C8y C     5.8000   -3.4625
            2   C8x C     6.5167   -3.8792
            3   C8x C     7.2343   -3.4642
            4   C8x C     7.2353   -2.6367
            5   C8x C     6.5186   -2.2242
            6   C8x C     5.8010   -2.6350
            7   C8x C     2.2125   -3.8792
            8   C8y C     2.2125   -4.7083
            9   C8x C     2.9329   -5.1208
            10  C8x C     3.6490   -4.7083
            11  C8y C     3.6490   -3.8792
            12  C8x C     2.9329   -3.4625
            13  N2b N     4.3680   -3.4630
            14  N2b N     5.0863   -3.8802
            15  O3a O     5.0857   -4.7094
            16  N1c N     1.4941   -5.1212
            17  C1a C     0.7752   -4.7091
            18  C1a C     1.4945   -5.9504
BOND        19
            1     5   6 2
            2     7   8 2
            3     8   9 1
            4     9  10 2
            5    10  11 1
            6    11  12 2
            7    12   7 1
            8     6   1 1
            9    11  13 1
            10   13  14 2
            11    1   2 2
            12   14  15 2
            13   14   1 1
            14    2   3 1
            15    8  16 1
            16    3   4 2
            17   16  17 1
            18    4   5 1
            19   16  18 1
///
ENTRY       C04292                      Compound
NAME        5'-Phosphonucleoside 3'-diphosphate
FORMULA     C5H12O13P3R
REACTION    R03258
ENZYME      2.7.6.4
DBLINKS     PubChem: 6952
            ChEBI: 16612
ATOM        22
            1   C1y C     1.1448   -0.3448
            2   C1y C     0.8966    0.4448
            3   C1y C     1.9724   -0.3448
            4   O2b O     0.6586   -1.0103
            5   O2x O     1.5552    0.9241
            6   C1b C     0.1138    0.7034
            7   C1y C     2.2310    0.4448
            8   O1a O     2.4621   -1.0103
            9   P1b P    -0.1690   -1.0069
            10  O2b O    -0.0552    1.5103
            11  R   R     3.0138    0.7034
            12  O2c O    -0.9931   -1.0103
            13  O1c O    -0.1690   -0.1828
            14  O1c O    -0.1759   -1.8345
            15  P1b P    -0.8862    1.5138
            16  P1b P    -1.8207   -1.0069
            17  O1c O    -1.7103    1.5138
            18  O1c O    -0.8828    2.3379
            19  O1c O    -0.8897    0.6862
            20  O1c O    -2.6483   -1.0069
            21  O1c O    -1.8207   -0.1828
            22  O1c O    -1.8276   -1.8345
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1
            21   16  22 2
            22    5   7 1
///
ENTRY       C04293                      Compound
NAME        Chrysoeriol;
            5,7,4'-Trihydroxy-3'-methoxyflavone;
            3'-O-Methylluteolin
FORMULA     C16H12O6
MASS        300.0634
REMARK
REACTION    R03587
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.1.1.42
DBLINKS     CAS: 491-71-4
            PubChem: 6953
            ChEBI: 16514
            KNApSAcK: C00001029
            3DMET: B00699
            NIKKAJI: J90.397C
ATOM        22
            1   C8y C    26.4591  -16.5676
            2   C8y C    26.4591  -17.9767
            3   O2x O    27.6889  -15.8631
            4   C8x C    25.2358  -15.8566
            5   C8y C    27.6761  -18.6940
            6   C8y C    25.2358  -18.6749
            7   C8y C    28.9186  -16.5611
            8   C8y C    24.0316  -16.5676
            9   C8x C    28.9057  -17.9830
            10  O5x O    27.6696  -20.0839
            11  C8x C    24.0316  -17.9767
            12  O1a O    25.2993  -20.0646
            13  C8y C    30.1227  -15.8631
            14  O1a O    22.8211  -15.8759
            15  C8x C    30.1292  -14.4732
            16  C8x C    31.3269  -16.5548
            17  C8x C    31.3269  -13.7687
            18  C8y C    32.5311  -15.8694
            19  C8y C    32.5374  -14.4732
            20  O1a O    33.7479  -13.7815
            21  O2a O    33.7273  -16.5687
            22  C1a C    34.9309  -15.8822
BOND        24
            1     1   3 1
            2     1   4 2
            3     2   5 1
            4     2   6 2
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     5  10 2
            9     6  11 1
            10    6  12 1
            11    7  13 1
            12    8  14 1
            13   13  15 1
            14   13  16 2
            15   15  17 2
            16   16  18 1
            17   17  19 1
            18   19  20 1
            19    7   9 2
            20    8  11 2
            21   18  19 2
            22   18  21 1
            23    1   2 1
            24   21  22 1
///
ENTRY       C04294                      Compound
NAME        5-(2-Hydroxyethyl)-4-methylthiazole;
            4-Methyl-5-(2'-hydroxyethyl)-thiazole;
            4-Methyl-5-(2-hydroxyethyl)-thiazole
FORMULA     C6H9NOS
MASS        143.0405
REACTION    R02133 R02721 R02863 R04448
PATHWAY     ko00730  Thiamine metabolism
            ko01100  Metabolic pathways
ENZYME      2.5.1.2         2.7.1.50        3.5.99.2
DBLINKS     CAS: 137-00-8
            PubChem: 6954
            ChEBI: 17957
            KNApSAcK: C00007610
            PDB-CCD: TZE
            3DMET: B00700
            NIKKAJI: J5.626J
ATOM        9
            1   C8x C    17.7010  -17.2659
            2   N5x N    18.1075  -18.6056
            3   C8y C    19.5072  -18.6331
            4   C8y C    19.9659  -17.3104
            5   S2x S    18.8496  -16.4654
            6   C1a C    20.3089  -19.7833
            7   C1b C    21.1624  -16.5900
            8   C1b C    22.3749  -17.2900
            9   O1a O    23.5873  -16.5900
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
///
ENTRY       C04295                      Compound
NAME        Androst-5-ene-3beta,17beta-diol;
            3beta,17beta-Dihydroxyandrost-5-ene;
            3beta,17beta-Dihydroxy-5-androstene;
            Androstenediol
FORMULA     C19H30O2
MASS        290.2246
REMARK      Same as: D00179
REACTION    R02499 R03406 R03407
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.51        1.1.1.145       5.3.3.1
DBLINKS     CAS: 521-17-5
            PubChem: 6955
            ChEBI: 2710
            3DMET: B01731
            NIKKAJI: J6.611G
ATOM        21
            1   C1x C    14.5176  -18.2615
            2   C1y C    14.5176  -19.6228
            3   C1x C    15.6964  -20.3033
            4   C2y C    16.8753  -19.6228
            5   C1z C    16.8753  -18.2615
            6   C1x C    15.6964  -17.5809
            7   C2x C    18.0541  -20.3033
            8   C1x C    19.2331  -19.6228
            9   C1y C    19.2331  -18.2615
            10  C1y C    18.0541  -17.5809
            11  C1y C    20.4119  -17.5809
            12  C1z C    20.4119  -16.2197
            13  C1x C    19.2331  -15.5391
            14  C1x C    18.0541  -16.2197
            15  C1x C    22.7696  -17.5809
            16  C1x C    22.7696  -16.2197
            17  C1y C    21.5907  -15.5391
            18  C1a C    16.8770  -16.9003
            19  C1a C    20.4163  -14.8585
            20  O1a O    21.5260  -14.1779
            21  O1a O    13.3180  -20.3156
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    2  21 1 #Up
///
ENTRY       C04297                      Compound
NAME        CDP-4-dehydro-3,6-dideoxy-D-glucose;
            CDP-3,6-dideoxy-D-erythro-hexos-4-ulose
FORMULA     C15H23N3O14P2
MASS        531.0655
REACTION    R03391 R03392 R04265 R08708 R08711
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.1.1.-         1.17.1.1        1.-.-.-         4.2.1.-
            5.1.3.-
DBLINKS     PubChem: 6956
            ChEBI: 17817
            3DMET: B01732
            NIKKAJI: J679.103D
ATOM        34
            1   C1y C    33.7149  -23.4088
            2   N4y N    34.5829  -21.1133
            3   O2x O    32.5830  -22.5849
            4   C1y C    33.3000  -24.6919
            5   C8y C    33.3879  -20.4151
            6   C8x C    35.7779  -20.4403
            7   C1y C    31.4762  -23.3836
            8   C1y C    31.9100  -24.6919
            9   O1a O    34.1112  -25.7223
            10  N5x N    33.3879  -19.0503
            11  O5x O    32.1993  -21.0943
            12  C8x C    35.7779  -19.0503
            13  C1b C    30.1743  -22.9811
            14  O1a O    31.1240  -25.7349
            15  C8y C    34.5829  -18.3585
            16  O2b O    28.8030  -22.9811
            17  N1a N    34.5829  -16.9875
            18  P1b P    27.4384  -22.9811
            19  O2c O    26.0672  -22.9811
            20  O1c O    27.4384  -24.3522
            21  O1c O    27.4384  -21.6163
            22  P1b P    24.6962  -22.9811
            23  O2b O    23.3252  -22.9811
            24  O1c O    24.6837  -24.3522
            25  O1c O    24.6962  -21.6163
            26  C1y C    22.1428  -23.6668
            27  C1y C    22.1428  -25.0503
            28  O2x O    20.9478  -22.9811
            29  C1x C    20.9478  -25.7485
            30  O1a O    23.3315  -25.7295
            31  C1y C    19.7592  -23.6668
            32  C5x C    19.7592  -25.0503
            33  C1a C    18.5768  -22.9811
            34  O5x O    18.5706  -25.7295
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   31  33 1 #Up
            33   32  34 2
            34    7   8 1
            35   12  15 1
            36   31  32 1
///
ENTRY       C04298                      Compound
NAME        Citrate (pro-3S)-lyase (thiol form);
            [Citrate (pro-3S)-lyase](thiol form)
FORMULA     HSR
REACTION    R04449 R04450
ENZYME      3.1.2.16        6.2.1.22
DBLINKS     PubChem: 6957
ATOM        2
            1   S1a S    20.0900  -12.9500
            2   R   R    21.4900  -12.9500
BOND        1
            1     1   2 1
///
ENTRY       C04299                      Compound
NAME        D-myo-Inositol 1,2-cyclic phosphate;
            1D-myo-Inositol 1,2-cyclic phosphate
FORMULA     C6H11O8P
MASS        242.0192
REACTION    R03333 R03364
ENZYME      3.1.4.43        4.6.1.13
DBLINKS     CAS: 43119-57-9
            PubChem: 6958
            ChEBI: 18426
            NIKKAJI: J790.754K
ATOM        15
            1   P1b P    15.5950  -18.6524
            2   O2x O    16.0804  -17.3788
            3   O2x O    16.9316  -19.1568
            4   O1c O    15.1160  -19.9383
            5   O1c O    14.3153  -18.1732
            6   C1y C    17.4863  -16.9313
            7   C1y C    18.1735  -18.1353
            8   C1y C    18.1924  -15.7398
            9   C1y C    19.5414  -18.1480
            10  C1y C    19.5856  -15.7461
            11  O1a O    17.5178  -14.5484
            12  C1y C    20.2476  -16.9565
            13  O1a O    20.2160  -19.3458
            14  O1a O    20.2853  -14.5672
            15  O1a O    21.6219  -16.9755
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     7   3 1 #Up
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12    9  13 1 #Up
            13   10  14 1 #Up
            14   12  15 1 #Down
            15    6   7 1
            16   10  12 1
///
ENTRY       C04300                      Compound
NAME        Estradiol-17alpha 3-D-glucuronoside
FORMULA     C24H32O8
MASS        448.2097
REMARK
REACTION    R04451
ENZYME      2.4.1.39
DBLINKS     PubChem: 6959
            ChEBI: 15822
            LIPIDMAPS: LMST05010005
            3DMET: B04935
            NIKKAJI: J2.749.651B
ATOM        32
            1   C1y C    32.9060  -16.2029
            2   C1y C    31.7201  -15.5175
            3   C1y C    34.0980  -15.5051
            4   C1x C    32.9184  -17.5742
            5   C8y C    30.5405  -16.2092
            6   C1x C    31.7448  -14.0907
            7   C1z C    34.1042  -14.1340
            8   C1x C    36.4819  -15.5175
            9   C1x C    31.7264  -18.2535
            10  C8y C    30.5405  -17.5679
            11  C8x C    29.3670  -15.5359
            12  C1x C    32.8997  -13.4484
            13  C1y C    35.2962  -13.4423
            14  C1a C    34.1042  -12.7011
            15  C1x C    36.4882  -14.1401
            16  C8x C    29.3670  -18.2535
            17  C8x C    28.1997  -16.2092
            18  O1a O    35.2838  -11.6759
            19  C8y C    28.1997  -17.5679
            20  O2a O    27.0325  -18.2349
            21  C1y C    25.8652  -18.9082
            22  O2x O    24.6917  -18.2349
            23  C1y C    25.8652  -20.2484
            24  C1y C    23.5306  -18.9082
            25  C1y C    24.6917  -20.9215
            26  O1a O    27.0325  -20.9215
            27  C1y C    23.5306  -20.2484
            28  C6a C    22.5177  -18.0250
            29  O1a O    24.6917  -22.2618
            30  O1a O    22.3817  -20.9215
            31  O6a O    22.7770  -16.7094
            32  O6a O    21.2453  -18.4634
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1 #Down
            18   16  19 2
            19   19  20 1
            20   21  20 1 #Up
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 1 #Down
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 2
            32    7  12 1
            33    9  10 1
            34   13  15 1
            35   17  19 1
            36   25  27 1
///
ENTRY       C04301                      Compound
NAME        N(alpha)-t-Butoxycarbonyl-L-leucine
FORMULA     C11H21NO4
MASS        231.1471
DBLINKS     PubChem: 6960
            NIKKAJI: J184.523C
ATOM        16
            1   C1c C    18.9113  -15.4768
            2   N1b N    18.9686  -17.2077
            3   C1b C    17.4166  -14.8246
            4   C6a C    20.1083  -14.7928
            5   C7a C    20.1532  -17.9106
            6   C1c C    15.9789  -15.4263
            7   O6a O    21.3055  -15.4833
            8   O6a O    20.1083  -13.4186
            9   O7a O    20.1405  -19.2915
            10  O6a O    21.3564  -17.2393
            11  C1a C    14.7248  -14.8562
            12  C1a C    15.9789  -16.6994
            13  C1d C    18.9370  -19.9691
            14  C1a C    17.7527  -19.2662
            15  C1a C    18.9879  -21.3435
            16  C1a C    17.7336  -20.6342
BOND        15
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
///
ENTRY       C04302                      Compound
NAME        N-(5-Phospho-D-ribosyl)anthranilate;
            N-(5-Phospho-beta-D-ribosyl)anthranilate;
            N-(5-Phosphoribosyl)anthranilic acid
FORMULA     C12H16NO9P
MASS        349.0563
REACTION    R01073 R03509
PATHWAY     ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.2.18        5.3.1.24
DBLINKS     PubChem: 6961
            ChEBI: 7091
            KNApSAcK: C00007384
            3DMET: B01733
            NIKKAJI: J1.544.460F
ATOM        23
            1   C1y C    18.6774  -17.7341
            2   N1b N    20.2726  -16.3713
            3   O2x O    17.5596  -16.9366
            4   C1y C    18.2504  -19.0402
            5   C8y C    21.4595  -17.0558
            6   C1y C    16.4668  -17.7341
            7   C1y C    16.8814  -19.0402
            8   O1a O    19.0542  -20.1455
            9   C8y C    22.6528  -16.3776
            10  C8x C    21.4595  -18.4374
            11  C1b C    15.1669  -17.3070
            12  O1a O    16.0713  -20.1393
            13  C8x C    23.8397  -17.0558
            14  C6a C    22.6590  -15.0084
            15  C8x C    22.6528  -19.1346
            16  O2b O    14.8906  -15.9693
            17  C8x C    23.8397  -18.4374
            18  O6a O    21.4783  -14.3302
            19  O6a O    23.8458  -14.3366
            20  P1b P    13.5152  -15.9631
            21  O1c O    12.1524  -15.9631
            22  O1c O    13.5216  -14.6003
            23  O1c O    13.5090  -17.3321
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1 #Up
            11    7  12 1 #Down
            12    9  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   16  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    6   7 1
            24   15  17 2
///
ENTRY       C04303                      Compound
NAME        N-Benzoyl-D-arginine-4-nitroanilide;
            Bz-Arg-p-nitroanilide
FORMULA     C19H22N6O4
MASS        398.1703
REACTION    R04113
ENZYME      3.5.1.72
DBLINKS     PubChem: 6962
            ChEBI: 15766
            NIKKAJI: J417.701K
ATOM        29
            1   C8y C     1.8897    0.2931
            2   N1b N     1.2414   -0.0828
            3   C8x C     2.5414   -0.0793
            4   C8x C     1.8897    1.0379
            5   C5a C     0.4000    0.3793
            6   C8x C     3.1724    0.3414
            7   C8x C     2.5345    1.4207
            8   C1c C    -0.3034    0.1310
            9   O5a O     0.4000    1.1207
            10  C8y C     3.1862    1.0448
            11  N1b N    -0.2759   -0.6517
            12  C1b C    -0.9241    0.5483
            13  N2b N     3.8379    1.4138 #+
            14  C5a C    -1.2483   -0.9793
            15  C1b C    -1.6310    0.2966
            16  O3a O     3.8483    2.1586
            17  O3a O     4.4897    1.0310 #-
            18  C8y C    -1.2310   -1.7655
            19  O5a O    -1.8586   -0.5483
            20  C1b C    -2.1034    0.8724
            21  C8x C    -1.8897   -2.1310
            22  C8x C    -0.5931   -2.1517
            23  N1b N    -3.0379    0.6690
            24  C8x C    -1.9103   -2.8793
            25  C8x C    -0.6069   -2.9035
            26  C2c C    -3.4034    1.3276
            27  C8x C    -1.2621   -3.2655
            28  N1a N    -4.1310    1.3483
            29  N2a N    -3.0103    1.9897
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1 #Down
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   18  21 1
            21   18  22 2
            22   20  23 1
            23   21  24 2
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   26  28 1
            28   26  29 2
            29    7  10 2
            30   25  27 2
///
ENTRY       C04305                      Compound
NAME        N-Long-chain-fatty-acyl-L-glutamate
FORMULA     C6H8NO5R(CH2)n
REACTION    R02040
ENZYME      3.5.1.55
DBLINKS     PubChem: 6964
ATOM        14
            1   C1c C    29.9640  -22.5227
            2   N1b N    29.9640  -24.1589
            3   C1b C    28.6713  -21.7079
            4   C6a C    31.2505  -21.7012
            5   C5a C    31.2630  -24.9737
            6   C1b C    27.3788  -22.5295
            7   O6a O    32.5432  -22.5158
            8   O6a O    31.2505  -20.0648
            9   C1b C    32.6680  -24.1521
            10  O5a O    31.2630  -26.6098
            11  C6a C    26.0923  -21.7216
            12  R   R    34.5539  -24.9667
            13  O6a O    24.7996  -22.5364
            14  O6a O    26.0861  -20.0785
BOND        13
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
BRACKET     1    32.2000  -25.2700   32.2000  -23.6600
            1    32.9700  -23.6600   32.9700  -25.2700
            1  n
  ORIGINAL  1    9
  REPEAT    1
///
ENTRY       C04307                      Compound
NAME        P1,P2-Bis(5'-adenosyl) triphosphate
FORMULA     C20H27N10O16P3
MASS        756.0819
ENZYME      3.6.1.29
DBLINKS     PubChem: 6965
            ChEBI: 27529
            NIKKAJI: J2.749.657A
ATOM        49
            1   N4y N    -4.3621    0.7690
            2   C8y C    -3.6172    0.9931
            3   C1y C    -3.9241   -0.3759
            4   C8x C    -4.7862    1.3828
            5   C8y C    -3.6069    1.8138
            6   N5x N    -2.9931    0.5897
            7   O2x O    -3.3000    0.0448
            8   C1y C    -3.7138   -1.1000
            9   N5x N    -4.3345    1.9724
            10  C8y C    -2.9655    2.1000
            11  C8x C    -2.3276    0.9483
            12  C1y C    -2.7103   -0.4241
            13  C1y C    -2.9655   -1.1207
            14  O1a O    -4.2690   -1.9000
            15  N5x N    -2.3172    1.7069
            16  N1a N    -2.9793    2.9552
            17  C1b C    -1.9897   -0.2207
            18  O1a O    -2.5000   -1.8138
            19  O2b O    -1.4517   -0.7448
            20  P1b P    -0.7034   -0.7414
            21  O2c O     0.0759   -0.7414
            22  O2c O    -0.7310   -1.4862
            23  O1c O    -0.7034    0.0103
            24  P1b P     0.8276   -0.7448
            25  P1b P    -0.7310   -2.2379
            26  O2b O     1.5793   -0.7483
            27  O1c O     0.8276   -1.4966
            28  O1c O     0.8276    0.0034
            29  O1c O    -1.4793   -2.2379
            30  O1c O     0.0483   -2.2379
            31  O1c O    -0.7310   -3.1103
            32  C1b C     2.1172   -0.2241
            33  C1y C     2.8379   -0.4276
            34  O2x O     3.4276    0.0414
            35  C1y C     3.0931   -1.1241
            36  C1y C     4.0517   -0.3793
            37  C1y C     3.8448   -1.1035
            38  O1a O     2.6310   -1.8172
            39  N4y N     4.4897    0.7621
            40  O1a O     4.4000   -1.9069
            41  C8y C     3.7724    0.9931
            42  C8x C     4.9138    1.3793
            43  C8y C     3.7552    1.7276
            44  N5x N     3.1207    0.5862
            45  N5x N     4.4655    1.9655
            46  C8y C     3.0966    2.0966
            47  C8x C     2.4414    0.9828
            48  N5x N     2.4448    1.7035
            49  N1a N     3.1034    2.9379
BOND        54
            1     1   2 1
            2     3   1 1 #Down
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   13  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 1
            27   24  28 2
            28   25  29 1
            29   25  30 1
            30   25  31 2
            31   26  32 1
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1 #Up
            39   37  40 1 #Down
            40   39  41 1
            41   39  42 1
            42   41  43 2
            43   41  44 1
            44   42  45 2
            45   43  46 1
            46   44  47 2
            47   46  48 2
            48   46  49 1
            49    5   9 1
            50   11  15 1
            51   12  13 1
            52   36  37 1
            53   43  45 1
            54   47  48 1
///
ENTRY       C04308                      Compound
NAME        Phosphatidyl-N-dimethylethanolamine
FORMULA     C9H16NO8PR2
REACTION    R01320 R03424
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.71
DBLINKS     PubChem: 6966
            LIPIDMAPS: LMGP0201AB00
ATOM        21
            1   P1b P     0.4483   -0.8552
            2   O2b O    -0.3655   -0.8586
            3   O2b O     1.2655   -0.8552
            4   O1c O     0.4483   -0.0379
            5   O1c O     0.4483   -1.6724
            6   C1b C    -1.0724   -0.4483
            7   C1b C     1.6724   -1.5586
            8   C1c C    -1.0724    0.3655
            9   C1b C     2.4862   -1.5586
            10  O7a O    -0.3655    0.7759
            11  C1b C    -1.7759    0.7759
            12  N1c N     2.8966   -2.2655
            13  C7a C    -0.3655    1.5931
            14  O7a O    -1.7759    1.5931
            15  C1a C     3.7103   -2.2655
            16  C1a C     2.2966   -3.1310
            17  O6a O    -1.0724    1.9966
            18  R   R     0.3448    1.9966
            19  C7a C    -2.4828    2.0000
            20  O6a O    -3.1897    1.5931
            21  R   R    -2.4828    2.8138
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 2
            17   13  18 1
            18   14  19 1
            19   19  20 2
            20   19  21 1
///
ENTRY       C04309                      Compound
NAME        Phosphoenol-4-deoxy-3-tetrulosonate
FORMULA     C4H7O7P
MASS        197.9929
REACTION    R04206
ENZYME      4.2.1.11
DBLINKS     PubChem: 6967
            NIKKAJI: J2.749.659H
ATOM        12
            1   C1c C     4.9708  -12.3103
            2   C2c C     5.6880  -11.8966
            3   C6a C     4.2536  -11.9000
            4   O1a O     4.9742  -13.1379
            5   C2a C     6.4053  -12.3034
            6   O2b O     5.6846  -11.0655
            7   O6a O     3.5363  -12.3138
            8   O6a O     4.2536  -11.0724
            9   P1b P     6.3974  -10.6501
            10  O1c O     6.3940   -9.8251
            11  O1c O     7.1136  -11.0597
            12  O1c O     5.6792  -10.2375
BOND        11
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     3   8 2
            5     6   9 1
            6     1   2 1
            7     9  10 1
            8     1   3 1
            9     9  11 2
            10    1   4 1
            11    9  12 1
///
ENTRY       C04311                      Compound
NAME        Protein L-isoaspartate methyl ester;
            Protein L-isoaspartate alpha-methyl ester
FORMULA     C6H8N2O4R2
REACTION    R04190
ENZYME      2.1.1.77
DBLINKS     PubChem: 6969
ATOM        14
            1   C1c C     1.8841   -5.4454
            2   C7a C     1.1466   -5.8213
            3   C1b C     2.6181   -5.8213
            4   N1b N     1.8841   -4.5513
            5   O7a O     0.4443   -5.3860
            6   O6a O     1.1466   -6.6244
            7   C5a C     3.3073   -5.3722
            8   C5a C     1.1714   -4.1407
            9   O5a O     3.3177   -4.5513
            10  O5a O     0.4546   -4.5547
            11  R   R     1.1714   -3.3095
            12  N1b N     4.0217   -5.7683
            13  R   R     4.7246   -5.3453
            14  C1a C    -0.2828   -5.7760
BOND        13
            1     1   3 1
            2     1   4 1 #Up
            3     2   5 1
            4     2   6 2
            5     3   7 1
            6     4   8 1
            7     7   9 2
            8     8  10 2
            9     8  11 1
            10    7  12 1
            11    1   2 1
            12   12  13 1
            13    5  14 1
///
ENTRY       C04312                      Compound
NAME        RNA terminal-2',3'-cyclic-phosphate
FORMULA     C10H16O12P2R2(C5H8O6PR)n
REACTION    R04274
ENZYME      6.5.1.4
DBLINKS     PubChem: 6970
ATOM        39
            1   C1y C     2.5552   -3.2241
            2   C1y C     3.3552   -3.2241
            3   C1y C     2.3138   -2.4759
            4   O2x O     2.1103   -4.4828
            5   C1y C     3.5828   -2.4931
            6   O2x O     3.6759   -4.4828
            7   O2x O     2.9414   -2.0207
            8   C1b C     1.7793   -1.6965
            9   P1b P     2.8897   -4.4793
            10  R   R     4.3310   -2.2517
            11  O2b O     0.9000   -1.6965
            12  O1c O     2.8897   -5.2586
            13  O1c O     2.8862   -3.6966
            14  P1b P    -0.6586   -1.6897
            15  O2b O    -0.6586   -0.9034
            16  O1c O    -0.6517   -2.4310
            17  O1c O    -1.4414   -1.6897
            18  C1y C    -0.1069    0.1138
            19  C1y C    -0.3483    0.8586
            20  C1y C     0.6931    0.1138
            21  O2x O     0.2793    1.3103
            22  C1b C    -0.7276    1.6483
            23  C1y C     0.9207    0.8448
            24  O1a O     1.1793   -0.4345
            25  O2b O    -1.5069    1.6483
            26  R   R     1.6724    1.0828
            27  P1b P    -2.8069    1.6483
            28  O2b O    -2.8069    2.4276
            29  O1c O    -2.8069    0.8655
            30  O1c O    -3.5862    1.6483
            31  C1y C    -2.4035    3.1448
            32  C1y C    -2.6448    3.8897
            33  C1y C    -1.6035    3.1448
            34  O2x O    -2.0172    4.3483
            35  C1b C    -3.0172    4.6517
            36  C1y C    -1.3759    3.8793
            37  O1a O    -1.1483    2.5759
            38  O1a O    -3.7966    4.6517
            39  R   R    -0.6276    4.1207
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17   18  15 1 #Down
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1 #Up
            22   20  23 1
            23   20  24 1 #Down
            24   22  25 1
            25   23  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 2
            30   31  28 1 #Down
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1 #Up
            35   33  36 1
            36   33  37 1 #Down
            37   35  38 1
            38   36  39 1 #Up
            39    5   7 1
            40    6   9 1
            41   21  23 1
            42   34  36 1
BRACKET     1    -2.1897    1.2379   -2.1897    2.1207
            1     0.0621   -1.2103    0.0621   -2.1000
            1  n
  ORIGINAL  1   14  15  16  17  18  19  20  21  22  23  24  25  26
  REPEAT    1
///
ENTRY       C04313                      Compound
NAME        beta-Substituted alpha-L-amino acid
FORMULA     C3H5NO2R2
DBLINKS     PubChem: 6971
ATOM        8
            1   C1c C    -0.2448   -0.1414
            2   C6a C    -0.2448    0.6103
            3   C1c C     0.4069   -0.5138
            4   N1a N    -0.8931   -0.5138
            5   O6a O     0.4069    0.9828
            6   O6a O    -0.8931    0.9828
            7   R   R     1.0552   -0.1414
            8   R   R     0.4069   -1.2655
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
///
ENTRY       C04314                      Compound
NAME        cis-1,2-Dihydronaphthalene-1,2-diol;
            (1R,2S)-1,2-Dihydronaphthalene-1,2-diol
FORMULA     C10H10O2
MASS        162.0681
REACTION    R02968 R04115
PATHWAY     ko00626  Naphthalene and anthracene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.29        1.14.12.12
DBLINKS     PubChem: 6972
            ChEBI: 15561 44343
            PDB-CCD: NDH
            NIKKAJI: J89.614D
ATOM        12
            1   C8y C    17.3724  -17.2196
            2   C8y C    17.3724  -18.6209
            3   C1y C    18.5825  -16.5063
            4   C8x C    16.1560  -16.5255
            5   C2x C    18.5952  -19.3215
            6   C8x C    16.1560  -19.3277
            7   C1y C    19.8116  -17.2134
            8   O1a O    18.5760  -15.1245
            9   C8x C    14.9586  -17.2196
            10  C2x C    19.8181  -18.6272
            11  C8x C    14.9586  -18.6209
            12  O1a O    21.0026  -16.5128
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    7  10 1
            13    9  11 1
///
ENTRY       C04315                      Compound
NAME        sn-3-D-Galactosyl-sn-2-acylglycerol;
            Monogalactosyl-monoacylglycerol;
            Gal-beta1->3acyl1Gro;
            Galbeta1->3acyl1Gro;
            Mono-beta-D-galactosylacylglycerol
FORMULA     C10H17O9R
REMARK
REACTION    R04473 R04474
PATHWAY     ko00561  Glycerolipid metabolism
ENZYME      2.3.1.134       2.3.1.141
DBLINKS     PubChem: 6973
            ChEBI: 18063
            LIPIDMAPS: LMGL0401AA00
ATOM        20
            1   C1y C     0.0310   -0.5724
            2   O2x O    -0.6241   -0.2000
            3   C1y C     0.0310   -1.3241
            4   O2a O     0.6793   -0.2034
            5   C1y C    -1.2759   -0.5724
            6   C1y C    -0.6241   -1.7000
            7   O1a O     0.6793   -1.7000
            8   C1b C     1.3276    0.1724
            9   C1y C    -1.2759   -1.3276
            10  C1b C    -1.9172   -0.2000
            11  O1a O    -0.6241   -2.4483
            12  C1c C     1.3276    0.9241
            13  O1a O    -1.9172   -1.7000
            14  O1a O    -2.4931   -0.6828
            15  O7a O     0.6793    1.2966
            16  C1b C     1.9793    1.2966
            17  C7a C     0.6793    2.0483
            18  O1a O     1.9793    2.0483
            19  O6a O     1.3310    2.4207
            20  R   R     0.0276    2.4207
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20    6   9 1
///
ENTRY       C04316                      Compound
NAME        (1-Hydroxycyclohexan-1-yl)acetyl-CoA
FORMULA     C29H48N7O18P3S
MASS        907.1989
REACTION    R02232
ENZYME      4.1.3.35
DBLINKS     PubChem: 6974
            ChEBI: 15448
            NIKKAJI: J2.749.664D
ATOM        58
            1   N4y N     0.1897    2.7828
            2   C1y C    -0.1207    1.4793
            3   C8y C    -1.1207    2.7828
            4   C8x C     0.1897    3.5414
            5   O2x O    -0.7414    1.9276
            6   C1y C    -0.3483    0.7724
            7   C8y C    -1.1207    3.5414
            8   N5x N    -1.7793    2.3966
            9   N5x N    -0.4655    3.9207
            10  C1y C    -1.3517    1.4897
            11  C1y C    -1.1138    0.7724
            12  O1a O     0.0931    0.1690
            13  C8y C    -1.7793    3.9138
            14  C8x C    -2.4310    2.7828
            15  C1b C    -2.0552    1.7103
            16  O2b O    -1.5000    0.2379
            17  N5x N    -2.4310    3.5414
            18  N1a N    -1.7828    4.6655
            19  O2b O    -3.1345    1.2103
            20  P1b P    -2.2966    0.2414
            21  P1b P    -4.2759    1.2103
            22  O1c O    -2.2379    0.9552
            23  O1c O    -3.0138    0.2483
            24  O1c O    -2.3034   -0.5138
            25  O2c O    -4.2793   -0.3759
            26  O1c O    -4.2724    1.9690
            27  O1c O    -4.9966    1.2069
            28  P1b P    -4.2724   -1.9035
            29  O2b O    -3.4931   -1.8897
            30  O1c O    -4.2862   -2.7931
            31  O1c O    -5.0276   -1.8931
            32  C1b C    -2.8448   -1.5172
            33  C1d C    -2.1966   -1.8897
            34  C1c C    -1.3621   -1.4897
            35  C1a C    -2.2034   -2.5586
            36  C1a C    -2.2103   -1.1172
            37  C5a C    -0.7138   -1.8655
            38  O1a O    -1.3621   -0.7414
            39  N1b N    -0.0655   -1.4897
            40  O5a O    -0.7138   -2.6172
            41  C1b C     0.5862   -1.8655
            42  C1b C     1.2345   -1.4897
            43  C5a C     1.8828   -1.8655
            44  N1b N     2.5345   -1.4897
            45  O5a O     1.8862   -2.6138
            46  C1b C     3.1828   -1.8655
            47  C1b C     3.8345   -1.4897
            48  S2a S     4.4828   -1.8655
            49  C5a C     5.1310   -1.4862
            50  C1b C     5.7793   -1.8621
            51  O5a O     5.1310   -0.7379
            52  C1z C     6.4310   -1.4862
            53  C1x C     7.0793   -1.1103
            54  C1x C     5.7724   -1.1103
            55  O1a O     7.0172   -1.8035
            56  C1x C     7.0793   -0.3517
            57  C1x C     5.7724   -0.3517
            58  C1x C     6.4310    0.0310
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57   56  58 1
            58    7   9 1
            59   10  11 1
            60   14  17 1
            61   57  58 1
///
ENTRY       C04317                      Compound
NAME        1-Organyl-2-lyso-sn-glycero-3-phosphocholine;
            1-Radyl-2-lyso-sn-glycero-3-phosphocholine;
            1-Alkyl-2-lyso-sn-glycero-3-phosphocholine;
            1-Alkyl-sn-glycero-3-phosphocholine
FORMULA     C8H20NO6PR
REMARK
REACTION    R03437 R03438 R04452 R04720 R04721 R04722 R07387
PATHWAY     ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.67        2.3.1.147       2.3.1.148       2.3.1.149
            3.1.1.4         3.1.1.47
DBLINKS     PubChem: 6975
ATOM        17
            1   O2b O    27.5115  -21.7469
            2   P1b P    26.1852  -21.7469
            3   C1b C    28.1835  -22.8980
            4   O2b O    24.8530  -21.7586
            5   O1c O    26.1793  -20.4147
            6   O1c O    26.1793  -23.0791
            7   C1b C    29.5097  -22.8980
            8   C1b C    23.7077  -21.0866
            9   N1d N    30.1701  -24.0490 #+
            10  C1c C    23.7077  -19.7602
            11  C1a C    31.8061  -24.0782
            12  C1a C    29.4514  -25.6325
            13  C1a C    31.1049  -25.5098
            14  C1b C    22.5507  -19.0941
            15  O1a O    24.8530  -19.0941
            16  O2a O    22.5507  -17.7619
            17  R   R    23.7077  -17.0958
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1 #Up
            15   14  16 1
            16   16  17 1
///
ENTRY       C04318                      Compound
NAME        11-O-Demethyl-17-O-deacetylvindoline
FORMULA     C22H28N2O5
MASS        400.1998
REACTION    R03229
ENZYME      2.1.1.94
DBLINKS     PubChem: 6976
            ChEBI: 16147
            NIKKAJI: J833.364E
ATOM        29
            1   C1z C    18.5858  -16.0755
            2   C1y C    19.7523  -15.3977
            3   C1y C    18.5918  -17.4191
            4   C8y C    16.2648  -16.0755
            5   C1x C    17.7246  -14.9701
            6   C1z C    20.9250  -16.0695
            7   N1y N    19.7400  -14.0356
            8   C1z C    19.7645  -18.0972
            9   N1y N    17.4253  -18.0972
            10  C8y C    16.2648  -17.4191
            11  C8x C    15.0982  -15.4159
            12  C1x C    18.4086  -13.9563
            13  C1y C    20.9066  -17.4925
            14  C2x C    22.1037  -15.3854
            15  C1b C    22.0671  -16.7291
            16  C1x C    20.9188  -13.3516
            17  C7a C    20.6928  -19.0317
            18  O1a O    19.2636  -19.9937
            19  C1a C    16.5270  -19.4019
            20  C8x C    15.0982  -18.1032
            21  C8x C    13.9500  -16.0755
            22  O1a O    22.0853  -18.0910
            23  C2x C    22.1097  -14.0234
            24  C1a C    23.2153  -16.0633
            25  O7a O    20.6041  -20.4726
            26  O6a O    21.9755  -19.3248
            27  C8y C    13.9500  -17.4191
            28  C1a C    19.4714  -21.4978
            29  O1a O    12.7957  -18.0787
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   11  21 2
            21   13  22 1 #Up
            22   14  23 2
            23   15  24 1
            24   17  25 1
            25   17  26 2
            26   20  27 2
            27   25  28 1
            28   27  29 1
            29    7  12 1
            30    8  13 1
            31    9  10 1
            32   16  23 1
            33   21  27 1
///
ENTRY       C04322                      Compound
NAME        3,4-Dihydro-2H-Pyrrole-2-carboxylate
FORMULA     C5H7NO2
MASS        113.0477
REACTION    R00668
ENZYME      2.6.1.13        2.6.1.68
DBLINKS     PubChem: 6977
            ChEBI: 1372
            NIKKAJI: J426.575K
ATOM        8
            1   C1y C    17.9858  -16.9273
            2   C6a C    19.1021  -17.5711
            3   C1x C    17.9858  -15.6456
            4   N2x N    16.8754  -17.5711
            5   O6a O    19.0963  -18.9987
            6   O6a O    20.2125  -16.9273
            7   C1x C    15.7710  -15.6456
            8   C2x C    15.7710  -16.9273
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     7   8 1
///
ENTRY       C04323                      Compound
NAME        3,5-Dichloro-4-hydroxyphenylpyruvate
FORMULA     C9H6Cl2O4
MASS        247.9643
DBLINKS     PubChem: 6978
            NIKKAJI: J2.749.665B
ATOM        15
            1   C8y C    17.9989  -17.1873
            2   C8x C    16.7866  -17.8866
            3   C8x C    19.2178  -17.8866
            4   C1b C    17.9924  -15.7955
            5   C8y C    16.7866  -19.2977
            6   C8y C    19.2178  -19.2977
            7   C5a C    19.1984  -15.0962
            8   C8y C    17.9989  -20.0098
            9   X   Cl   15.5742  -19.9905
            10  X   Cl   20.4301  -19.9905
            11  C6a C    19.1984  -13.6979
            12  O5a O    20.4107  -15.7890
            13  O1a O    17.9924  -21.4082
            14  O6a O    20.4044  -13.0052
            15  O6a O    17.9861  -13.0115
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 1
///
ENTRY       C04324                      Compound
NAME        4-Carboxy-2-hydroxy-cis,cis-muconate;
            4-Carboxy-2-hydroxyhexa-2,4-cis,cis-dienedioate
FORMULA     C7H6O7
MASS        202.0114
REACTION    R04399 R04453
PATHWAY     ko00362  Benzoate degradation via hydroxylation
ENZYME      1.2.1.45        4.2.1.-
DBLINKS     PubChem: 6979
            ChEBI: 17424
            3DMET: B00701
            NIKKAJI: J2.374.674C
ATOM        14
            1   C2c C    18.0492  -17.7154
            2   C2b C    18.0492  -16.4168
            3   C2b C    16.8089  -18.4520
            4   C6a C    18.7857  -18.9170
            5   C2c C    19.2704  -15.7125
            6   C6a C    15.5942  -17.7477
            7   O6a O    18.1075  -20.1512
            8   O6a O    20.1878  -18.8718
            9   C6a C    20.4849  -16.4168
            10  O1a O    19.2704  -14.3105
            11  O6a O    15.6006  -16.3456
            12  O6a O    14.3795  -18.4583
            13  O6a O    20.4786  -17.8187
            14  O6a O    21.6996  -15.7060
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13    9  14 2
///
ENTRY       C04327                      Compound
NAME        4-Methyl-5-(2-phosphoethyl)-thiazole;
            4-Methyl-5-(2-phosphono-oxyethyl)-thiazole
FORMULA     C6H10NO4PS
MASS        223.0068
REACTION    R03223 R04448 R07464 R07465
PATHWAY     ko00730  Thiamine metabolism
            ko01100  Metabolic pathways
ENZYME      2.5.1.3         2.7.1.50
DBLINKS     PubChem: 6980
            ChEBI: 17857
            KNApSAcK: C00007608
            PDB-CCD: TZP
            3DMET: B00702
            NIKKAJI: J870.164D
ATOM        13
            1   C8x C    20.3525  -17.0984
            2   N5x N    20.7991  -18.4253
            3   C8y C    22.1990  -18.4107
            4   C8y C    22.6177  -17.0747
            5   S2x S    21.4765  -16.2637
            6   C1b C    23.8224  -16.3800
            7   C1b C    25.0349  -17.0800
            8   O2b O    26.2473  -16.3800
            9   C1a C    23.0301  -19.5299
            10  P1b P    27.4597  -15.6800
            11  O1c O    28.6722  -14.9800
            12  O1c O    26.7550  -14.4591
            13  O1c O    28.1546  -16.8839
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     4   6 1
            7     6   7 1
            8     7   8 1
            9     3   9 1
            10    8  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
///
ENTRY       C04328                      Compound
NAME        5'-Phosphomonoester oligonucleotides
FORMULA     C10H18O11P2R2(C5H8O5PR)n
DBLINKS     PubChem: 6981
ATOM        37
            1   P1b P    -1.4655    1.8000
            2   O2b O    -1.4621    2.5414
            3   O2b O    -1.4621    1.0552
            4   O1c O    -2.2069    1.8000
            5   O1c O    -0.7207    1.8000
            6   C1y C    -1.0207    3.1414
            7   C1b C    -0.2862    0.3207
            8   C1y C    -1.2483    3.8517
            9   C1x C    -0.2724    3.1414
            10  C1y C     0.4207    0.0897
            11  C1b C    -1.9552    4.0828
            12  O2x O    -0.6483    4.2862
            13  C1y C    -0.0448    3.8517
            14  C1y C     0.6448   -0.6207
            15  O2x O     1.0172    0.5241
            16  O2b O    -2.5069    3.5897
            17  R   R     0.6586    4.0862
            18  O2b O     0.2069   -1.2241
            19  C1x C     1.3931   -0.6207
            20  C1y C     1.6241    0.0897
            21  P1b P    -3.2517    3.5931
            22  P1b P     0.2034   -1.9655
            23  R   R     2.3310    0.3241
            24  O1c O    -4.0069    3.5931
            25  O1c O    -3.2483    4.3379
            26  O1c O    -3.2586    2.8517
            27  O2b O     0.2207   -2.8276
            28  O1c O    -0.5414   -1.9621
            29  O1c O     0.9448   -1.9655
            30  C1b C     1.2966   -4.2483
            31  C1y C     2.0035   -4.4793
            32  C1y C     2.2276   -5.1931
            33  O2x O     2.6000   -4.0483
            34  C1x C     2.9724   -5.1931
            35  O1a O     1.7897   -5.7897
            36  C1y C     3.2069   -4.4793
            37  R   R     3.9103   -4.2483
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     3   7 1
            7     6   8 1
            8     6   9 1
            9    10   7 1 #Up
            10    8  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1 #Up
            17   14  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 1
            28   22  29 2
            29   27  30 1
            30   31  30 1 #Up
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1 #Down
            35   33  36 1
            36   36  37 1 #Up
            37   12  13 1
            38   19  20 1
            39   34  36 1
BRACKET     1    -0.7793    0.2897   -0.7793    1.1207
            1     1.1517   -3.6310    0.3103   -3.6310
            1  n
  ORIGINAL  1    7  10  14  15  18  19  20  22  23  27  28  29
  REPEAT    1
///
ENTRY       C04330                      Compound
NAME        5,10-Methenyltetrahydromethanopterin;
            5,10-Methenyl-5,6,7,8-tetrahydromethanopterin;
            N5,N10-Methenyltetrahydromethanopterin
FORMULA     C31H44N6O16P
MASS        787.2551
REACTION    R03464 R04455 R04456 R08059
PATHWAY     ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.5.1.-         1.5.99.9        1.12.98.2       3.5.4.27
DBLINKS     PubChem: 6982
            ChEBI: 17975
            3DMET: B01734
            NIKKAJI: J2.750.003J
ATOM        54
            1   N2y N     8.5708   -5.1458 #+
            2   C8y C     9.2767   -4.7290
            3   C8x C     9.2767   -3.8996
            4   C8x C     9.9810   -5.1417
            5   C8x C     9.9810   -3.4945
            6   C8x C    10.6928   -4.7290
            7   C8y C    10.6928   -3.8996
            8   C1b C    11.3979   -3.4945
            9   C1c C    12.1105   -3.8961
            10  C1c C    12.8114   -3.4870
            11  O1a O    12.1105   -4.7104
            12  C1c C    13.5199   -3.8961
            13  O1a O    12.8114   -2.6728
            14  C1b C    14.2249   -3.4835
            15  O1a O    13.5199   -4.7069
            16  O2a O    14.9292   -3.8885
            17  C1y C    15.7034   -3.6328
            18  O2x O    16.3642   -4.1111
            19  C1y C    15.9591   -2.8586
            20  C1y C    17.0221   -3.6404
            21  C1y C    16.7733   -2.8586
            22  O1a O    15.4808   -2.1979
            23  C1b C    17.7963   -3.8961
            24  O1a O    17.2592   -2.2013
            25  O2b O    17.9566   -4.6958
            26  P1b P    18.7708   -4.6958
            27  O2b O    19.5893   -4.6958
            28  O1c O    18.7674   -3.8775
            29  O1c O    18.7674   -5.5066
            30  C1c C    20.3634   -4.9516
            31  C1b C    20.5238   -5.7513
            32  C6a C    20.9696   -4.4111
            33  C1b C    19.9217   -6.2918
            34  O6a O    21.7437   -4.6703
            35  O6a O    20.8092   -3.6148
            36  C6a C    20.0821   -7.0915
            37  O6a O    19.4725   -7.6320
            38  O6a O    20.8604   -7.3431
            39  C8y C     6.4460   -7.2074
            40  C8y C     6.4460   -6.3822
            41  N1x N     7.1613   -7.6159
            42  N5x N     5.7264   -7.6236
            43  N1y N     7.1579   -5.9620
            44  C8y C     5.7264   -5.9730
            45  C1y C     7.8850   -7.2109
            46  C8y C     5.0255   -7.2074
            47  C1y C     7.8775   -6.3746
            48  C2x C     7.1544   -5.1435
            49  N4x N     5.0255   -6.3822
            50  O5x O     5.7264   -5.1546
            51  C1a C     8.5893   -7.6125
            52  N1a N     4.3288   -7.6091
            53  C1y C     8.5783   -5.9654
            54  C1a C     9.2913   -6.3690
BOND        58
            1    17  18 1
            2    17  19 1
            3    18  20 1
            4    19  21 1
            5    19  22 1 #Down
            6    20  23 1 #Up
            7    21  24 1 #Down
            8    23  25 1
            9    25  26 1
            10   26  27 1
            11   26  28 1
            12   26  29 2
            13   27  30 1
            14   30  31 1
            15   30  32 1 #Down
            16   31  33 1
            17   32  34 1
            18   32  35 2
            19   33  36 1
            20   36  37 1
            21   36  38 2
            22    6   7 2
            23   20  21 1
            24    1   2 1
            25    2   3 1
            26    2   4 2
            27    3   5 2
            28    4   6 1
            29    5   7 1
            30    7   8 1
            31    8   9 1
            32    9  10 1
            33    9  11 1 #Up
            34   10  12 1
            35   10  13 1 #Down
            36   12  14 1
            37   12  15 1 #Up
            38   39  40 2
            39   39  41 1
            40   39  42 1
            41   40  43 1
            42   40  44 1
            43   41  45 1
            44   42  46 2
            45   43  47 1
            46   43  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1 #Down
            50   46  52 1
            51   47  53 1
            52   45  47 1
            53   46  49 1
            54   14  16 1
            55   53   1 1
            56   48   1 2
            57   17  16 1 #Down
            58   53  54 1 #Down
///
ENTRY       C04332                      Compound
NAME        6,7-Dimethyl-8-(1-D-ribityl)lumazine
FORMULA     C13H18N4O6
MASS        326.1226
REACTION    R00066 R04457 R04458
PATHWAY     ko00740  Riboflavin metabolism
            ko01100  Metabolic pathways
ENZYME      2.5.1.9
DBLINKS     PubChem: 6983
            ChEBI: 17601
            PDB-CCD: DLZ
            3DMET: B04936
            NIKKAJI: J643.571H
ATOM        23
            1   C8y C    26.6008  -19.6246
            2   N4y N    27.8297  -20.3317
            3   C8y C    26.6008  -18.2177
            4   N5x N    25.3774  -20.3376
            5   C8y C    29.0226  -19.6129
            6   C1b C    27.8240  -21.7272
            7   N5x N    27.8180  -17.5061
            8   C8y C    25.3774  -17.5236
            9   C8y C    24.1659  -19.6246
            10  C8y C    29.0472  -18.2060
            11  C1a C    30.2575  -20.3259
            12  C1c C    29.0355  -22.4212
            13  N4x N    24.1659  -18.2177
            14  O5x O    25.3716  -16.1341
            15  O5x O    22.9673  -20.3200
            16  C1a C    30.2458  -17.5119
            17  C1c C    29.0226  -23.8106
            18  O1a O    30.2341  -21.7272
            19  C1c C    30.2282  -24.5119
            20  O1a O    27.8240  -24.5119
            21  C1b C    30.2282  -25.9073
            22  O1a O    31.4398  -23.8164
            23  O1a O    31.4339  -26.6012
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   12  18 1 #Down
            18   17  19 1
            19   17  20 1 #Up
            20   19  21 1
            21   19  22 1 #Down
            22   21  23 1
            23    7  10 1
            24    9  13 1
///
ENTRY       C04333                      Compound
NAME        Bis-D-fructose 2',1:2,1'-dianhydride;
            Difructose anhydride I;
            Di-D-fructose 1,2'; 2,1' dianhydride
FORMULA     C12H20O10
MASS        324.1056
REACTION    R03685 R06161
ENZYME      3.2.1.134
DBLINKS     CAS: 3568-49-8
            PubChem: 6984
            ChEBI: 17618
            NIKKAJI: J2.750.004H
ATOM        22
            1   C1z C    28.9800  -19.7400
            2   C1x C    27.8600  -18.9000
            3   O2x O    27.7900  -20.7900
            4   O2x O    26.3200  -19.2500
            5   C1x C    26.5300  -20.7900
            6   C1z C    25.3400  -21.4900
            7   O2x O    24.2900  -20.6500
            8   C1y C    24.9900  -22.6800
            9   C1y C    23.1700  -21.4200
            10  C1y C    23.5900  -22.6800
            11  O1a O    25.7600  -23.8000
            12  C1b C    21.9100  -21.0000
            13  O1a O    22.8200  -23.8000
            14  O1a O    21.1400  -22.1200
            15  C1y C    29.4000  -18.4100
            16  C1y C    30.8000  -18.4100
            17  O2x O    30.1000  -20.5800
            18  C1y C    31.2200  -19.7400
            19  C1b C    32.4324  -20.4400
            20  O1a O    33.4224  -19.4501
            21  O1a O    31.5000  -17.1976
            22  O1a O    29.0377  -17.0577
BOND        24
            1     1   2 1 #Up
            2     1   3 1 #Down
            3     2   4 1
            4     3   5 1
            5     6   4 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1 #Up
            12   10  13 1 #Down
            13   12  14 1
            14    6   5 1 #Down
            15    9  10 1
            16   15  16 1
            17   15   1 1
            18    1  17 1
            19   17  18 1
            20   16  18 1
            21   18  19 1 #Up
            22   19  20 1
            23   16  21 1 #Down
            24   15  22 1 #Up
///
ENTRY       C04334                      Compound
NAME        Citrate (pro-3S)-lyase (acetyl form);
            [Citrate (pro-3S)-lyase](acetyl form)
FORMULA     C2H3OSR
REACTION    R04449 R04450
ENZYME      3.1.2.16        6.2.1.22
DBLINKS     PubChem: 6985
ATOM        5
            1   C1a C    18.9700  -15.4000
            2   C5a C    20.1824  -14.7000
            3   S2a S    21.3949  -15.4000
            4   O5a O    20.1824  -13.3000
            5   R   R    22.7949  -15.4000
BOND        4
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
///
ENTRY       C04335                      Compound
NAME        N(alpha)-Benzyloxycarbonyl-L-leucine
FORMULA     C14H19NO4
MASS        265.1314
REACTION    R02552
ENZYME      3.5.1.64
DBLINKS     PubChem: 6986
            ChEBI: 28282
            NIKKAJI: J71.248E
ATOM        19
            1   C1c C     8.8874   -8.5341
            2   C1b C     8.1874   -8.0996
            3   C6a C     9.6150   -8.1478
            4   N1b N     8.8598   -9.3616
            5   C1c C     7.4598   -8.4892
            6   O6a O    10.2977   -8.6134
            7   O6a O     9.6012   -7.3203
            8   C1a C     6.7598   -8.0547
            9   C1a C     7.4322   -9.3134
            10  C7a C     9.5601   -9.7977
            11  O7a O     9.5326  -10.6222
            12  O6a O    10.2879   -9.4092
            13  C1b C     8.8048  -11.0107
            14  C8y C     8.7773  -11.8352
            15  C8x C     8.0501  -12.2205
            16  C8x C     8.0226  -13.0450
            17  C8x C     8.7229  -13.4811
            18  C8x C     9.4507  -13.0927
            19  C8x C     9.4782  -12.2681
BOND        19
            1     4  10 1
            2     1   2 1
            3    10  11 1
            4     1   3 1
            5    10  12 2
            6     1   4 1 #Up
            7    11  13 1
            8     2   5 1
            9    13  14 1
            10    3   6 1
            11    3   7 2
            12    5   8 1
            13    5   9 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  14 1
///
ENTRY       C04336                      Compound
NAME        N-Glycolyl-D-mannosamine 6-phosphate
FORMULA     C8H16NO10P
MASS        317.0512
DBLINKS     PubChem: 6987
            ChEBI: 27788
            NIKKAJI: J2.750.024B
ATOM        20
            1   C1y C    19.2747  -17.0227
            2   C1y C    18.0663  -17.7160
            3   C1y C    19.2747  -15.6359
            4   N1b N    20.3053  -18.0404
            5   C1y C    16.8639  -17.0227
            6   O1a O    18.0663  -19.0963
            7   O2x O    18.0663  -14.9490
            8   O1a O    20.4706  -14.9490
            9   C5a C    21.8065  -18.7084
            10  C1y C    16.8639  -15.6359
            11  O1a O    15.6810  -17.7160
            12  C1b C    22.9959  -18.0022
            13  O5a O    21.8255  -20.0950
            14  C1b C    15.6810  -14.9490
            15  O1a O    24.2046  -18.6765
            16  O2b O    14.6186  -15.8396
            17  P1b P    13.2320  -15.8331
            18  O1c O    11.8454  -15.8331
            19  O1c O    13.2320  -14.4530
            20  O1c O    13.2193  -17.2199
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20    7  10 1
///
ENTRY       C04337                      Compound
NAME        Ngamma-Nitro-L-arginine methyl ester
FORMULA     C7H15N5O4
MASS        233.1124
ENZYME      1.14.13.39 (I)
DBLINKS     PubChem: 6988
            NIKKAJI: J264.830J
ATOM        16
            1   C1c C    20.7639  -18.1718
            2   C1b C    19.6542  -17.4300
            3   C7a C    22.0085  -17.7305
            4   N1a N    20.8767  -19.6336
            5   C1b C    18.4033  -17.8775
            6   O7a O    23.0998  -18.4968
            7   O6a O    22.0085  -16.4060
            8   C1b C    17.5634  -16.8537
            9   C1a C    24.3014  -19.7109
            10  N1b N    16.2637  -17.0744
            11  C2c C    15.6136  -15.9034
            12  N1b N    13.8969  -16.0198
            13  N2a N    16.3126  -14.7261
            14  N2b N    12.9896  -17.3222 #+
            15  O3a O    13.6210  -18.6272
            16  O3a O    11.5191  -17.3222 #-
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14   14  15 2
            15   14  16 1
///
ENTRY       C04338                      Compound
NAME        Oligosaccharide(terminal -ManGlcNAc)
DBLINKS     PubChem: 6989
///
ENTRY       C04339                      Compound
NAME        Peptide N-(ADP-D-ribosyl)diphthamide;
            EF-2 N-(ADP-D-ribosyl)diphthamide;
            Elongation factor 2 N-(ADP-D-ribosyl)diphthamide
FORMULA     C29H44N11O16P2R2
COMMENT     Elongation factor 2 inactivated by diphtheria toxin
REACTION    R04074
ENZYME      2.4.2.36
DBLINKS     PubChem: 6990
ATOM        60
            1   C8y C    26.0400  -20.0900
            2   C1b C    24.8500  -19.3900
            3   C8x C    26.0400  -21.3500
            4   N5x N    28.2100  -20.0900
            5   C1c C    23.6600  -20.0900
            6   N4y N    27.1600  -21.9800
            7   C8y C    28.2100  -21.3500
            8   C5a C    22.4700  -19.3900
            9   N1b N    23.6600  -21.4900
            10  N1b N    21.2800  -20.0900
            11  O5a O    22.4700  -17.9900
            12  C1b C    29.4000  -22.0500
            13  C1b C    30.5900  -21.3500
            14  C1c C    31.8500  -21.9800
            15  C5a C    33.0400  -21.3500
            16  N1d N    31.8500  -23.3800 #+
            17  N1a N    34.2300  -21.9800
            18  O5a O    33.0400  -19.9500
            19  C5a C    22.4000  -22.1900
            20  O5a O    21.2100  -21.4900
            21  R   R    22.4000  -23.5900
            22  R   R    20.0900  -19.3900
            23  C1a C    30.5900  -24.0800
            24  C1a C    33.0400  -24.0800
            25  C1a C    31.8500  -24.7800
            26  C1y C    27.1600  -23.8000
            27  C1y C    25.8300  -24.2200
            28  C1y C    25.8300  -25.6200
            29  C1y C    27.1600  -26.0400
            30  O2x O    28.0000  -24.9200
            31  O1a O    24.6400  -23.5200
            32  O1a O    24.6400  -26.3200
            33  C1b C    27.5100  -27.3700
            34  O2b O    28.9100  -27.3700
            35  P1b P    30.3100  -27.3700
            36  O2c O    31.7100  -27.3700
            37  P1b P    33.1100  -27.3700
            38  O1c O    30.3100  -25.9700
            39  O1c O    33.1100  -25.9700
            40  O1c O    30.3100  -28.7700
            41  O1c O    33.1100  -28.7700
            42  O2b O    34.5100  -27.3700
            43  C1b C    35.9100  -27.3700
            44  C1y C    37.1000  -28.0700
            45  C1y C    37.5200  -29.4000
            46  C1y C    38.9200  -29.4000
            47  C1y C    39.3400  -28.0700
            48  O2x O    38.2200  -27.2300
            49  O1a O    36.8200  -30.6124
            50  O1a O    39.6200  -30.6124
            51  N5x N    36.7500  -24.0100
            52  C8x C    36.7500  -25.4100
            53  N5x N    37.9624  -26.1100
            54  C8y C    39.1749  -25.4100
            55  C8y C    39.1749  -24.0100
            56  C8y C    37.9624  -23.3100
            57  N4y N    40.5064  -25.8426
            58  C8x C    41.3293  -24.7100
            59  N5x N    40.5064  -23.5774
            60  N1a N    37.9624  -21.9100
BOND        64
            1     5   8 1
            2     5   9 1 #Down
            3     8  10 1
            4     8  11 2
            5     6   7 1
            6     7  12 1
            7     1   2 1
            8    12  13 1
            9     1   3 2
            10   13  14 1
            11    1   4 1
            12   14  15 1
            13    2   5 1
            14   14  16 1 #Up
            15    3   6 1
            16   15  17 1
            17    4   7 2
            18   15  18 2
            19    9  19 1
            20   19  20 2
            21   19  21 1
            22   10  22 1
            23   16  23 1
            24   16  24 1
            25   16  25 1
            26   26   6 1 #Up
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  26 1
            31   27  26 1
            32   27  31 1 #Up
            33   28  32 1 #Up
            34   29  33 1 #Down
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   35  38 2
            40   37  39 2
            41   35  40 1
            42   37  41 1
            43   37  42 1
            44   42  43 1
            45   44  43 1 #Up
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  44 1
            50   45  44 1
            51   45  49 1 #Down
            52   46  50 1 #Down
            53   51  52 2
            54   52  53 1
            55   53  54 2
            56   54  55 1
            57   55  56 2
            58   51  56 1
            59   54  57 1
            60   57  58 1
            61   58  59 2
            62   55  59 1
            63   56  60 1
            64   47  57 1 #Up
///
ENTRY       C04340                      Compound
NAME        Phospholipid cyclopropane fatty acid
FORMULA     C15H24O8PR3
REACTION    R03411
ENZYME      2.1.1.79
DBLINKS     PubChem: 6991
ATOM        27
            1   C1c C     8.8151  -19.8069
            2   C1b C     8.8040  -20.6862
            3   O7a O     7.9724  -19.8034
            4   C1b C     8.8151  -18.9317
            5   O2b O     9.5291  -21.2358
            6   C7a C     7.2728  -19.3970
            7   O7a O     9.5001  -18.4734
            8   P1b P    10.3386  -21.2358
            9   C1b C     6.5656  -19.8034
            10  O6a O     7.2838  -18.5688
            11  C7a C     9.5001  -17.6605
            12  O2b O    11.1481  -21.2358
            13  O1c O    10.3489  -20.3876
            14  O1c O    10.3455  -22.0815
            15  C1b C     5.8661  -19.4045
            16  O6a O     8.7929  -17.2540
            17  R   R    10.2031  -17.2540
            18  R   R    11.5664  -21.9429
            19  C1b C     5.1630  -19.8069
            20  C1b C     4.4558  -19.4045
            21  C1b C     3.7522  -19.8069
            22  C1b C     3.0491  -19.4080
            23  C1b C     2.3496  -19.8186
            24  R   R     0.1333  -19.8221
            25  C1y C     0.8294  -19.4149
            26  C1y C     1.6503  -19.4080
            27  C1x C     1.2293  -18.7001
BOND        27
            1     1   4 1
            2     2   5 1
            3     3   6 1
            4     4   7 1
            5     5   8 1
            6     6   9 1
            7     6  10 2
            8     7  11 1
            9     8  12 1
            10    8  13 1
            11    8  14 2
            12    9  15 1
            13   11  16 2
            14   11  17 1
            15   12  18 1
            16   15  19 1
            17   19  20 1
            18   20  21 1
            19   21  22 1
            20   22  23 1
            21   23  26 1
            22   25  24 1
            23    1   2 1
            24    1   3 1
            25   25  26 1
            26   25  27 1
            27   27  26 1
///
ENTRY       C04341                      Compound
NAME        Ribosomal-protein N-acetyl-L-alanine
FORMULA     C5H9N2O2R
REACTION    R04316
ENZYME      2.3.1.128
DBLINKS     PubChem: 6992
ATOM        10
            1   C1c C    25.9749  -21.0253
            2   C5a C    27.1586  -21.7216
            3   C1a C    25.9749  -19.6326
            4   N1b N    24.7214  -21.7216
            5   N1b N    28.3425  -21.0253
            6   O5a O    27.1586  -23.1143
            7   R   R    29.5960  -21.7216
            8   C5a C    23.5090  -21.0216
            9   C1a C    22.2966  -21.7216
            10  O5a O    23.5090  -19.6216
BOND        9
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     5   7 1
            7     4   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C04342                      Compound
NAME        Soluble variant-surface-glycoprotein
FORMULA     C58H99N3O48PR(C2H2NOR)n
REACTION    R04459
ENZYME      4.6.1.14
DBLINKS     PubChem: 6993
ATOM        116
            1   C1y C    40.1800  -10.8500
            2   C1y C    40.1800  -12.2500
            3   C1y C    41.3700  -12.9500
            4   C1y C    42.6300  -12.2500
            5   C1y C    42.6300  -10.8500
            6   C1y C    41.3700  -10.1500
            7   O2a O    38.9900  -12.9500
            8   O1a O    41.3700   -8.7500
            9   O1a O    38.9900  -10.1500
            10  O2x O    41.3700  -14.3500
            11  O2x O    43.8200  -12.9500
            12  O1a O    43.8200  -10.1500
            13  C1y C    37.8000  -13.6500
            14  O2x O    36.6100  -12.9500
            15  C1y C    35.3500  -13.6500
            16  C1y C    35.3500  -15.0500
            17  C1y C    36.5400  -15.7500
            18  C1y C    37.8000  -15.0500
            19  N1a N    38.9900  -15.7500
            20  O2a O    34.1600  -15.7500
            21  O1a O    36.5400  -17.1500
            22  C1b C    34.1600  -12.9500
            23  O1a O    34.1600  -11.5500
            24  C1y C    32.9700  -16.4500
            25  O2x O    31.7800  -15.7500
            26  C1y C    30.5200  -16.4500
            27  C1y C    30.5200  -17.8500
            28  C1y C    31.7100  -18.5500
            29  C1y C    32.9700  -17.8500
            30  O1a O    29.3300  -18.5500
            31  C1b C    29.3300  -15.7500
            32  O1a O    34.1600  -18.5500
            33  O2a O    31.7100  -19.9500
            34  O2a O    29.3300  -14.3500
            35  C1y C    28.1400  -13.6500
            36  O2x O    28.1400  -12.2500
            37  C1y C    26.8800  -11.5500
            38  C1y C    25.6900  -12.2500
            39  C1y C    25.6900  -13.6500
            40  C1y C    26.8800  -14.3500
            41  O2a O    26.8800  -15.7500
            42  O1a O    24.5000  -14.3500
            43  C1b C    26.8800  -10.1500
            44  O1a O    24.5000  -11.5500
            45  O1a O    28.1400   -9.4500
            46  N1a N     9.9400  -17.1500
            47  C1c C    11.1300  -16.4500
            48  R   R    11.1300  -15.0500
            49  C5a C    12.3900  -17.1500
            50  O5a O    12.3900  -18.5500
            51  N1b N    13.5800  -16.4500
            52  C1c C    14.7700  -17.1500
            53  R   R    14.7700  -18.5500
            54  C5a C    16.0300  -16.4500
            55  O5a O    16.0300  -15.0500
            56  N1b N    17.2200  -17.1500
            57  C1b C    18.4100  -16.4500
            58  C1b C    19.6700  -17.1500
            59  O2a O    20.8600  -16.4500
            60  C1b C    22.0500  -15.7500
            61  C1y C    23.3100  -16.4500
            62  C1y C    23.3100  -17.8500
            63  C1y C    24.5000  -18.5500
            64  C1y C    25.6900  -17.8500
            65  C1y C    25.6900  -16.4500
            66  O2x O    24.5000  -15.7500
            67  O1a O    22.0500  -18.5500
            68  O1a O    24.5000  -19.9500
            69  O1a O    26.8800  -18.5500
            70  C1y C    31.7100  -21.3500
            71  O2x O    30.4976  -22.0500
            72  C1y C    30.4976  -23.4500
            73  C1y C    31.7100  -24.1500
            74  C1y C    32.9224  -23.4500
            75  C1y C    32.9224  -22.0500
            76  C1b C    29.2851  -24.1500
            77  O2a O    34.1349  -21.3500
            78  C1y C    35.3473  -22.0500
            79  O2x O    35.3473  -23.4500
            80  C1y C    36.5597  -24.1500
            81  C1y C    37.7722  -23.4500
            82  C1y C    37.7722  -22.0500
            83  C1y C    36.5597  -21.3500
            84  O1a O    31.7100  -25.5500
            85  O1a O    34.1349  -24.1500
            86  C1b C    36.5597  -25.5500
            87  O1a O    35.3473  -26.2500
            88  O1a O    38.9846  -24.1500
            89  O1a O    38.9846  -21.3500
            90  O1a O    36.5597  -19.9500
            91  O2a O    28.0727  -23.4500
            92  C1y C    26.8603  -24.1500
            93  O2x O    25.6627  -23.4585
            94  C1y C    24.4502  -24.1584
            95  C1y C    24.4501  -25.5584
            96  C1y C    25.6476  -26.2499
            97  C1y C    26.8601  -25.5500
            98  O2a O    28.0726  -26.2500
            99  C1b C    23.2378  -23.4584
            100 O1a O    23.2377  -26.2584
            101 O1a O    25.6476  -27.6499
            102 C1y C    28.0726  -27.6500
            103 O2x O    26.8582  -28.3511
            104 C1y C    26.8582  -29.7511
            105 C1y C    28.0706  -30.4511
            106 C1y C    29.2850  -29.7500
            107 C1y C    29.2850  -28.3500
            108 O1a O    23.2378  -22.0584
            109 C1b C    25.6458  -30.4511
            110 O1a O    28.0706  -31.8511
            111 O1a O    30.4974  -30.4500
            112 O1a O    30.4974  -27.6500
            113 O1a O    24.4333  -29.7511
            114 P1b P    42.7700  -14.3500
            115 O1c O    44.1223  -14.7123
            116 O1c O    42.4077  -15.7023
BOND        125
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1 #Down
            8     6   8 1 #Down
            9     1   9 1 #Up
            10    3  10 1 #Up
            11    4  11 1 #Up
            12    5  12 1 #Up
            13   13   7 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   18  19 1 #Down
            21   16  20 1 #Down
            22   17  21 1 #Up
            23   15  22 1 #Up
            24   22  23 1
            25   24  20 1 #Down
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   24  29 1
            32   27  30 1 #Down
            33   26  31 1 #Up
            34   29  32 1 #Up
            35   28  33 1 #Up
            36   31  34 1
            37   35  34 1 #Down
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43   35  40 1
            44   40  41 1 #Up
            45   39  42 1 #Up
            46   37  43 1 #Up
            47   38  44 1 #Down
            48   43  45 1
            49   46  47 1
            50   47  48 1 #Up
            51   47  49 1
            52   49  50 2
            53   49  51 1
            54   51  52 1
            55   52  53 1 #Down
            56   52  54 1
            57   54  55 2
            58   54  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   61  60 1 #Up
            64   61  62 1
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   65  66 1
            69   61  66 1
            70   62  67 1 #Down
            71   63  68 1 #Up
            72   64  69 1 #Up
            73   65  41 1 #Down
            74   70  33 1 #Down
            75   70  71 1
            76   71  72 1
            77   72  73 1
            78   73  74 1
            79   74  75 1
            80   70  75 1
            81   72  76 1 #Up
            82   75  77 1 #Down
            83   78  77 1 #Down
            84   78  79 1
            85   79  80 1
            86   80  81 1
            87   81  82 1
            88   82  83 1
            89   78  83 1
            90   73  84 1 #Up
            91   74  85 1 #Up
            92   80  86 1 #Up
            93   86  87 1
            94   81  88 1 #Up
            95   82  89 1 #Up
            96   83  90 1 #Down
            97   76  91 1
            98   92  91 1 #Down
            99   92  93 1
            100  93  94 1
            101  94  95 1
            102  95  96 1
            103  96  97 1
            104  92  97 1
            105  97  98 1 #Down
            106  94  99 1 #Up
            107  95 100 1 #Up
            108  96 101 1 #Up
            109 102  98 1 #Down
            110 102 103 1
            111 103 104 1
            112 104 105 1
            113 105 106 1
            114 106 107 1
            115 102 107 1
            116  99 108 1
            117 104 109 1 #Up
            118 105 110 1 #Up
            119 106 111 1 #Up
            120 107 112 1 #Down
            121 109 113 1
            122  10 114 1
            123  11 114 1
            124 114 115 1
            125 114 116 2
BRACKET     1    12.0400  -19.3200   12.0400  -15.1200
            1    15.1200  -15.1200   15.1200  -19.3200
            1  n
  ORIGINAL  1   49  50  51  52  53
  REPEAT    1
///
ENTRY       C04346                      Compound
NAME        dTDP-4-amino-4,6-dideoxy-D-galactose
FORMULA     C16H27N3O14P2
MASS        547.0968
REACTION    R04438
ENZYME      2.6.1.59
DBLINKS     PubChem: 6995
            ChEBI: 15972
            NIKKAJI: J2.750.196F
ATOM        35
            1   C1y C    27.9867  -16.9523
            2   N4y N    28.7080  -14.9086
            3   O2x O    26.8605  -16.1488
            4   C1x C    27.5565  -18.2685
            5   C8y C    27.5185  -14.1999
            6   C8x C    29.9228  -14.1999
            7   C1y C    25.7595  -16.9523
            8   C1y C    26.1772  -18.2685
            9   N4x N    27.5185  -12.8080
            10  O5x O    26.3227  -14.8833
            11  C8y C    29.9228  -12.8080
            12  C1b C    24.4498  -16.5220
            13  O1a O    25.3608  -19.3757
            14  C8y C    28.7143  -12.1182
            15  C1a C    31.1124  -12.1182
            16  O2b O    23.4248  -17.4395
            17  O5x O    28.7080  -10.7454
            18  P1b P    22.0453  -17.4332
            19  O2c O    20.6724  -17.4332
            20  O1c O    22.0453  -16.0602
            21  O1c O    22.0453  -18.8125
            22  P1b P    19.2930  -17.4332
            23  O2b O    17.9199  -17.4395
            24  O1c O    19.2930  -16.0602
            25  O1c O    19.2930  -18.8125
            26  C1y C    16.7241  -18.1230
            27  C1y C    16.7241  -19.5023
            28  O2x O    15.5221  -17.4395
            29  C1y C    15.5221  -20.1918
            30  O1a O    17.9199  -20.1918
            31  C1y C    14.3325  -18.1230
            32  C1y C    14.3325  -19.5023
            33  O1a O    15.5221  -21.5649
            34  C1a C    13.1556  -17.4395
            35  N1a N    13.1556  -20.1918
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1 #Up
            35    7   8 1
            36   11  14 1
            37   31  32 1
///
ENTRY       C04347                      Compound
NAME        (+)-2,3-Dienoyl fatty acyl thioesters
FORMULA     C4H3OSR
DBLINKS     PubChem: 6996
            ChEBI: 27743
ATOM        7
            1   C5a C     0.2655   -0.0655
            2   C2b C    -0.4207   -0.4586
            3   S2a S     0.9517   -0.4586
            4   O5a O     0.2655    0.7310
            5   C0  C    -1.1069   -0.0655
            6   R   R     1.8379   -0.0172
            7   C2a C    -1.7931    0.3345
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     5   7 2
///
ENTRY       C04348                      Compound
NAME        (3S)-3-Carboxy-3-hydroxypropanoyl-CoA;
            (3S)-3-Carboxy-3-hydroxypropionyl-CoA;
            L-Malyl-CoA;
            Malyl-CoA
FORMULA     C25H40N7O20P3S
MASS        883.1262
REACTION    R00406 R00473 R01256
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
            ko00680  Methane metabolism
ENZYME      2.8.3.-         4.1.3.24        6.2.1.9
DBLINKS     PubChem: 6997
            ChEBI: 15454
            3DMET: B04937
            NIKKAJI: J2.750.198B
ATOM        56
            1   N4y N     0.3690    2.7103
            2   C1y C     0.0690    1.4586
            3   C8y C    -0.8931    2.7103
            4   C8x C     0.3690    3.4414
            5   C1y C    -0.1517    0.7793
            6   O2x O    -0.5276    1.8897
            7   C8y C    -0.8931    3.4414
            8   N5x N    -1.5276    2.3414
            9   N5x N    -0.2621    3.8069
            10  C1y C    -0.8862    0.7793
            11  O1a O     0.2759    0.1966
            12  C1y C    -1.1172    1.4690
            13  C8y C    -1.5276    3.8034
            14  C8x C    -2.1517    2.7103
            15  O2b O    -1.2586    0.2621
            16  C1b C    -1.7931    1.6793
            17  N5x N    -2.1517    3.4414
            18  N1a N    -1.5310    4.5241
            19  P1b P    -2.0241    0.2655
            20  O2b O    -2.8310    1.1966
            21  O1c O    -1.9690    0.9517
            22  O1c O    -2.7138    0.2724
            23  O1c O    -2.0310   -0.4586
            24  P1b P    -3.9310    1.2000
            25  O2c O    -3.9310   -0.3276
            26  O1c O    -3.9276    1.9310
            27  O1c O    -4.6241    1.1966
            28  P1b P    -3.9276   -1.8000
            29  O2b O    -3.1759   -1.7828
            30  O1c O    -3.9414   -2.6552
            31  O1c O    -4.6517   -1.7862
            32  C1b C    -2.5517   -1.4241
            33  C1d C    -1.9276   -1.7862
            34  C1c C    -1.1276   -1.4000
            35  C1a C    -1.9172   -2.3966
            36  C1a C    -1.9138   -1.0103
            37  C5a C    -0.5000   -1.7621
            38  O1a O    -1.1276   -0.6793
            39  N1b N     0.1241   -1.4000
            40  O5a O    -0.5000   -2.4828
            41  C1b C     0.7483   -1.7621
            42  C1b C     1.3724   -1.4000
            43  C5a C     2.0000   -1.7621
            44  N1b N     2.6241   -1.4000
            45  O5a O     2.0000   -2.4828
            46  C1b C     3.2483   -1.7621
            47  C1b C     3.8759   -1.4000
            48  S2a S     4.5000   -1.7586
            49  C5a C     5.1241   -1.4034
            50  C1b C     5.7483   -1.7655
            51  O5a O     5.1241   -0.6828
            52  C1c C     6.3724   -1.4034
            53  C6a C     7.0000   -1.7655
            54  O1a O     6.3724   -0.6828
            55  O6a O     6.9965   -2.4862
            56  O6a O     7.6241   -1.4000
BOND        58
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1 #Down
            54   53  55 1
            55   53  56 2
            56    7   9 1
            57   10  12 1
            58   14  17 1
///
ENTRY       C04349                      Compound
NAME        (4S)-4,6-Dihydroxy-2,5-dioxohexanoate;
            3-Deoxy-D-glycero-2,5-hexodiulosonate;
            2,5-Diketo-3-deoxy-D-gluconate
FORMULA     C6H8O6
MASS        176.0321
REACTION    R01542 R04383
PATHWAY     ko00040  Pentose and glucuronate interconversions
ENZYME      1.1.1.125       1.1.1.127       5.3.1.17
DBLINKS     PubChem: 6998
            ChEBI: 15623
            3DMET: B00703
            NIKKAJI: J2.369.069A
ATOM        12
            1   C1c C    17.3956  -17.5675
            2   C1b C    18.6054  -16.8725
            3   C5a C    16.1790  -16.8725
            4   O1a O    17.3956  -18.9705
            5   C5a C    19.8154  -17.5675
            6   C1b C    14.9692  -17.5675
            7   O5a O    16.1790  -15.4695
            8   C6a C    21.0318  -16.8725
            9   O5a O    19.8154  -18.9705
            10  O1a O    13.7526  -16.8725
            11  O6a O    22.2418  -17.5741
            12  O6a O    21.0254  -15.4695
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 2
///
ENTRY       C04350                      Compound
NAME        (E)-4-Hydroxyphenylacetaldehyde-oxime
FORMULA     C8H9NO2
MASS        151.0633
DBLINKS     PubChem: 6999
            ChEBI: 15666
            3DMET: B00704
            NIKKAJI: J2.750.202D J640.420K
ATOM        11
            1   C8y C    17.3342  -17.2326
            2   C8x C    16.1371  -17.9267
            3   C8x C    18.5504  -17.9267
            4   C1b C    17.3342  -15.8510
            5   C8x C    16.1371  -19.3275
            6   C8x C    18.5504  -19.3275
            7   C2b C    18.5314  -15.1504
            8   C8y C    17.3342  -20.0344
            9   N2b N    18.5249  -13.7688
            10  O1a O    17.3342  -21.4162
            11  O1b O    19.7985  -13.0047
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11    6   8 1
///
ENTRY       C04351                      Compound
NAME        (R)-2-Methylimino-1-phenylpropan-1-ol
FORMULA     C10H13NO
MASS        163.0997
REACTION    R03614
PATHWAY     ko00360  Phenylalanine metabolism
            ko01100  Metabolic pathways
ENZYME      1.5.1.18
DBLINKS     PubChem: 7000
            ChEBI: 16825
            NIKKAJI: J2.750.203B
ATOM        12
            1   C8x C    14.3474  -17.2480
            2   C8x C    14.3474  -18.6501
            3   C8x C    15.5646  -19.3512
            4   C8x C    16.7747  -18.6501
            5   C8y C    16.7747  -17.2480
            6   C8x C    15.5646  -16.5469
            7   C1c C    17.9802  -16.5469
            8   C2c C    19.1912  -17.2408
            9   N2b N    20.4021  -16.5398
            10  C1a C    21.6130  -17.2337
            11  O1a O    17.9758  -15.1448
            12  C1a C    19.1942  -18.7830
BOND        12
            1     6   1 1
            2     5   7 1
            3     1   2 2
            4     7   8 1
            5     2   3 1
            6     8   9 2
            7     3   4 2
            8     9  10 1
            9     4   5 1
            10    7  11 1 #Up
            11    5   6 2
            12    8  12 1
///
ENTRY       C04352                      Compound
NAME        (R)-4'-Phosphopantothenoyl-L-cysteine;
            N-[(R)-4'-Phosphopantothenoyl]-L-cysteine
FORMULA     C12H23N2O9PS
MASS        402.0862
REACTION    R03269 R04230 R04231 R04391
PATHWAY     ko00770  Pantothenate and CoA biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.7.1.33        4.1.1.36        6.3.2.5
DBLINKS     PubChem: 7001
            ChEBI: 15769
            KNApSAcK: C00019633
            3DMET: B01735
            NIKKAJI: J1.572.366A
ATOM        25
            1   C1c C    16.6321  -15.2679
            2   C1d C    15.4560  -15.9460
            3   C5a C    17.8017  -15.9460
            4   O1a O    16.6321  -13.9176
            5   C1b C    14.2863  -15.2679
            6   C1a C    15.7546  -17.3227
            7   C1a C    14.5227  -17.0707
            8   N1b N    19.2267  -15.1932
            9   O5a O    17.8017  -17.2962
            10  O2b O    13.0402  -15.8760
            11  C1b C    20.8941  -15.9025
            12  P1b P    11.6901  -15.8760
            13  C1b C    22.0703  -15.2242
            14  O1c O    10.3336  -15.8760
            15  O1c O    11.6901  -14.5196
            16  O1c O    11.6901  -17.2262
            17  C5a C    23.2399  -15.9025
            18  N1b N    23.2648  -17.4332
            19  O5a O    24.4097  -15.2181
            20  C1c C    23.2150  -18.8331
            21  C6a C    24.4905  -19.2811
            22  C1b C    22.1013  -19.5860
            23  O6a O    25.5920  -18.4971
            24  O6a O    24.4905  -20.6126
            25  S1a S    21.0372  -18.8020
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   17  18 1
            18   17  19 2
            19   20  18 1 #Down
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
///
ENTRY       C04353                      Compound
NAME        (Z)-4-Hydroxyphenylacetaldehyde-oxime
FORMULA     C8H9NO2
MASS        151.0633
REACTION    R04306 R05728 R06585 R07190 R08656 R08659
PATHWAY     ko00460  Cyanoamino acid metabolism
            ko00966  Glucosinolate biosynthesis
ENZYME      1.14.13.41      1.14.13.68      1.14.13.-       1.14.-.-
DBLINKS     PubChem: 7002
            ChEBI: 15667
            KNApSAcK: C00018213
            3DMET: B00705
            NIKKAJI: J1.208.762D
ATOM        11
            1   C8y C    18.0117  -17.3044
            2   C8x C    16.8314  -17.9888
            3   C8x C    19.2109  -17.9888
            4   C1b C    18.0117  -15.9421
            5   C8x C    16.8314  -19.3700
            6   C8x C    19.2109  -19.3700
            7   C2b C    19.1919  -15.2577
            8   C8y C    18.0117  -20.0669
            9   N2b N    19.1857  -13.8891
            10  O1a O    18.0117  -21.4356
            11  O1b O    17.7040  -13.1167
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11    6   8 1
///
ENTRY       C04354                      Compound
NAME        1,2-beta-D-Glucuronosyl-D-glucuronate;
            (1->2)-beta-D-Glucuronosyl-D-glucuronate
FORMULA     C12H18O13
MASS        370.0747
REMARK      Same as: G00301
REACTION    R03906
ENZYME      3.2.1.128
DBLINKS     PubChem: 7003
            ChEBI: 17676
            NIKKAJI: J2.750.212A
ATOM        25
            1   C1y C    25.9463  -22.0886
            2   O2a O    27.1600  -21.3949
            3   O2x O    24.7261  -21.3886
            4   C1y C    25.9463  -23.4886
            5   C1y C    28.3737  -20.6950
            6   C1y C    23.5187  -22.0886
            7   C1y C    24.7261  -24.1885
            8   O1a O    27.1600  -24.1885
            9   C1y C    29.5939  -21.3949
            10  C1y C    28.3737  -19.2949
            11  C1y C    23.5187  -23.4886
            12  C6a C    22.3178  -21.3886
            13  O1a O    24.7261  -25.5821
            14  C1y C    30.8013  -20.6950
            15  O1a O    29.5939  -22.7885
            16  O2x O    29.5939  -18.5950
            17  O1a O    27.1600  -18.5950
            18  O1a O    22.3178  -24.1885
            19  O6a O    21.2518  -22.2940
            20  O6a O    22.3307  -19.9115
            21  C1y C    30.8013  -19.2949
            22  O1a O    32.0022  -21.3949
            23  C6a C    32.0022  -18.5950
            24  O6a O    33.0682  -19.5005
            25  O6a O    31.9959  -17.2271
BOND        26
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1 #Down
            15   10  16 1
            16   10  17 1 #Either
            17   11  18 1 #Down
            18   12  19 1
            19   12  20 2
            20   14  21 1
            21   14  22 1 #Up
            22   21  23 1 #Down
            23   23  24 1
            24   23  25 2
            25    7  11 1
            26   16  21 1
///
ENTRY       C04359                      Compound
NAME        1-Deoxy-D-altro-heptulose 7-phosphate
FORMULA     C7H15O9P
MASS        274.0454
REACTION    R02345
ENZYME      2.2.1.4
DBLINKS     PubChem: 7005
            ChEBI: 16421
            NIKKAJI: J1.819.882G
ATOM        17
            1   P1b P     0.8448   -1.8931
            2   O2b O     0.1000   -1.8931
            3   O1c O     0.8448   -1.1448
            4   O1c O     1.5966   -1.8931
            5   O1c O     0.8448   -2.6448
            6   C1b C    -0.5483   -1.5172
            7   C1c C    -0.5483   -0.7069
            8   C1c C    -0.5379    0.0448
            9   O1a O     0.2000   -0.7069
            10  C1c C    -0.5379    0.7931
            11  O1a O     0.2138    0.0448
            12  C1c C    -0.5379    1.5448
            13  O1a O     0.2138    0.7931
            14  C5a C    -0.5379    2.2931
            15  O1a O    -1.2862    1.5448
            16  C1a C    -0.5379    3.0448
            17  O5a O     0.2138    2.2931
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2
///
ENTRY       C04360                      Compound
NAME        1-O,2-O,6-O-Trigalloyl-beta-D-glucose;
            1,2,6-Trigalloylglucose
FORMULA     C27H24O18
MASS        636.0963
DBLINKS     CAS: 79886-49-0
            PubChem: 7006
            ChEBI: 27395
            NIKKAJI: J303.465H
ATOM        45
            1   C1y C     0.0414   -0.0793
            2   C1y C     0.0414   -0.8379
            3   O2x O    -0.6172    0.2966
            4   O7a O     0.6897    0.2966
            5   C1y C    -0.6172   -1.2207
            6   O7a O     0.6931   -1.2138
            7   C1y C    -1.2655   -0.0793
            8   C7a C     1.0724    0.9448
            9   C1y C    -1.2655   -0.8379
            10  O1a O    -0.6207   -1.9724
            11  C7a C     1.3448   -1.5828
            12  C1b C    -1.9172    0.2966
            13  C8y C     1.8207    0.9345
            14  O6a O     0.7069    1.6000
            15  O1a O    -1.9172   -1.2103
            16  C8y C     1.3448   -2.3345
            17  O6a O     1.9931   -1.2103
            18  O7a O    -1.9138    1.0414
            19  C8x C     2.1862    0.2793
            20  C8x C     2.2069    1.5862
            21  C8x C     0.6966   -2.7103
            22  C8x C     2.0035   -2.7103
            23  C7a C    -1.9138    1.7931
            24  C8y C     2.9448    0.2655
            25  C8y C     2.9655    1.5724
            26  C8y C     0.6966   -3.4690
            27  C8y C     2.0035   -3.4690
            28  C8y C    -2.5655    2.1655
            29  O6a O    -1.2655    2.1724
            30  C8y C     3.3379    0.9103
            31  O1a O     3.3069   -0.3897
            32  O1a O     3.3483    2.2172
            33  C8y C     1.3448   -3.8517
            34  O1a O     0.0448   -3.8379
            35  O1a O     2.6552   -3.8414
            36  C8x C    -2.5655    2.9138
            37  C8x C    -3.2172    1.7828
            38  O1a O     4.0862    0.8966
            39  O1a O     1.3448   -4.6000
            40  C8y C    -3.2241    3.2931
            41  C8y C    -3.8759    2.1586
            42  C8y C    -3.8793    2.9207
            43  O1a O    -3.2207    4.0414
            44  O1a O    -4.5241    1.7828
            45  O1a O    -4.5276    3.2966
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 2
            19   13  20 1
            20   16  21 2
            21   16  22 1
            22   18  23 1
            23   19  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 2
            27   23  28 1
            28   23  29 2
            29   24  30 2
            30   24  31 1
            31   25  32 1
            32   26  33 2
            33   26  34 1
            34   27  35 1
            35   28  36 2
            36   28  37 1
            37   30  38 1
            38   33  39 1
            39   36  40 1
            40   37  41 2
            41   40  42 2
            42   40  43 1
            43   41  44 1
            44   42  45 1
            45    7   9 1
            46   25  30 1
            47   27  33 1
            48   41  42 1
///
ENTRY       C04361                      Compound
NAME        1-O-Alkyl-2-acetyl-3-acyl-sn-glycerol;
            2-Acetyl-1-O-alkyl-3-acyl-sn-glycerol
FORMULA     C6H8O5R2
REACTION    R04363
PATHWAY     ko00565  Ether lipid metabolism
ENZYME      2.3.1.125
DBLINKS     PubChem: 7007
ATOM        13
            1   C1c C    25.9444  -20.7532
            2   C1b C    25.9444  -22.1332
            3   O7a O    27.1432  -20.0631
            4   C1b C    24.7514  -20.0631
            5   O7a O    27.1432  -22.8292
            6   C7a C    28.3420  -20.7532
            7   O2a O    24.7514  -18.6830
            8   C7a C    27.1432  -24.2150
            9   C1a C    28.3420  -22.1332
            10  O6a O    29.5348  -20.0574
            11  R   R    26.1198  -17.8819
            12  O6a O    28.3478  -24.9051
            13  R   R    25.9385  -24.9051
BOND        12
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 2
            12    8  13 1
///
ENTRY       C04364                      Compound
NAME        2-Hexadecenoyl-[acyl-carrier protein]
REACTION    R04462
ENZYME      4.2.1.61
DBLINKS     PubChem: 7008
///
ENTRY       C04365                      Compound
NAME        3'-Hydroxy-terminated oligonucleotide
FORMULA     C10H17O8PR2(C5H8O5PR)n
DBLINKS     PubChem: 7009
ATOM        33
            1   C1y C     0.0448    0.4759
            2   C1y C     0.2759   -0.2379
            3   O2x O     0.6483    0.9069
            4   C1b C    -0.6621    0.7103
            5   C1x C     1.0276   -0.2379
            6   O2b O    -0.1690   -0.8448
            7   C1y C     1.2586    0.4759
            8   O2b O    -1.8448    1.4448
            9   P1b P    -0.1690   -1.5897
            10  R   R     1.9690    0.7103
            11  P1b P    -1.8448    2.1931
            12  O2b O    -0.1655   -2.3345
            13  O1c O    -0.9172   -1.5897
            14  O1c O     0.5759   -1.5897
            15  O2b O    -1.8448    2.9379
            16  O1c O    -2.5931    2.1931
            17  O1c O    -1.1000    2.1897
            18  C1b C     0.9310   -3.8828
            19  C1y C    -1.4034    3.5414
            20  C1y C     1.6379   -4.1172
            21  C1y C    -1.6310    4.2552
            22  C1x C    -0.6552    3.5414
            23  O2x O     2.2379   -3.6828
            24  C1y C     1.8655   -4.8310
            25  O2x O    -1.0310    4.6931
            26  C1b C    -2.3379    4.4931
            27  C1y C    -0.4207    4.2552
            28  C1y C     2.8483   -4.1172
            29  C1x C     2.6138   -4.8310
            30  O1a O     1.4241   -5.4345
            31  O1a O    -2.9000    3.9931
            32  R   R     0.2897    4.4931
            33  R   R     3.5586   -3.8828
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   19  15 1 #Down
            19   20  18 1 #Up
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1 #Up
            33    5   7 1
            34   25  27 1
            35   28  29 1
BRACKET     1    -1.1483    0.6793   -1.1483    1.5000
            1     0.8000   -3.2207   -0.0310   -3.2207
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   9  10  12  13  14
  REPEAT    1
///
ENTRY       C04366                      Compound
NAME        3-(2-Carboxyethenyl)-cis,cis-muconate
FORMULA     C9H8O6
MASS        212.0321
REACTION    R03365
PATHWAY     ko00940  Phenylpropanoid biosynthesis
ENZYME      1.13.11.22
DBLINKS     PubChem: 7010
            ChEBI: 16281
            3DMET: B00706
            NIKKAJI: J2.377.463A
ATOM        15
            1   C2c C    27.1672  -22.3711
            2   C2b C    27.1672  -23.7707
            3   C2b C    25.9601  -21.6777
            4   C2b C    28.3743  -21.6714
            5   C2b C    25.9538  -24.4643
            6   C2b C    25.9409  -20.2459
            7   C6a C    29.5812  -22.3711
            8   C6a C    24.7466  -23.7707
            9   O6a O    29.5812  -23.7707
            10  O6a O    30.7883  -21.6714
            11  O6a O    24.7529  -22.3711
            12  O6a O    23.5395  -24.4706
            13  C6a C    24.7284  -19.5459
            14  O6a O    23.5160  -20.2459
            15  O6a O    24.7284  -18.1459
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    8  12 2
            12    6  13 1
            13   13  14 1
            14   13  15 2
///
ENTRY       C04367                      Compound
NAME        3-(3,5-Diiodo-4-hydroxyphenyl)lactate
FORMULA     C9H8I2O4
MASS        433.8512
REACTION    R03431
ENZYME      1.1.1.96
DBLINKS     PubChem: 7011
            ChEBI: 16122
            NIKKAJI: J2.750.290C
ATOM        15
            1   C8y C    17.4091  -17.9699
            2   C8x C    17.4025  -16.5665
            3   C8x C    16.1987  -18.6652
            4   C1b C    18.6194  -18.6652
            5   C8y C    16.1987  -15.8584
            6   C8y C    14.9883  -17.9699
            7   C1c C    19.8296  -17.9699
            8   C8y C    14.9820  -16.5665
            9   X   I    16.1987  -14.4550
            10  X   I    13.7782  -18.6717
            11  C6a C    21.0465  -18.6652
            12  O1a O    19.8296  -16.5665
            13  O1a O    13.7716  -15.8713
            14  O6a O    21.0400  -20.0688
            15  O6a O    22.2567  -17.9636
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   11  14 1
            14   11  15 2
            15    6   8 2
///
ENTRY       C04368                      Compound
NAME        3-Amino-3-(4-hydroxyphenyl)propanoate;
            beta-Tyrosine
FORMULA     C9H11NO3
MASS        181.0739
REACTION    R00739
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      5.4.3.6
DBLINKS     PubChem: 7012
            ChEBI: 16939
            3DMET: B04938
            NIKKAJI: J2.370.463C
ATOM        13
            1   C8x C    18.2700  -37.1700
            2   C8y C    18.2700  -38.5700
            3   C8x C    19.4824  -39.2700
            4   C8x C    20.6949  -38.5700
            5   C8y C    20.6949  -37.1700
            6   C8x C    19.4824  -36.4700
            7   O1a O    17.0576  -39.2700
            8   C1c C    21.9260  -36.4590
            9   C1b C    23.1312  -37.1547
            10  C6a C    24.3135  -36.4719
            11  N1a N    21.9257  -35.0701
            12  O6a O    25.5075  -37.1612
            13  O6a O    24.3135  -35.0702
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 1
            12   10  12 1
            13   10  13 2
///
ENTRY       C04371                      Compound
NAME        3-Mercapto-2-mercaptomethylpropanoate
FORMULA     C4H8O2S2
MASS        151.9966
REACTION    R03761
ENZYME      1.8.1.11
DBLINKS     PubChem: 7013
            ChEBI: 17919
            KNApSAcK: C00000305
            3DMET: B00707
            NIKKAJI: J434.425A
ATOM        8
            1   C1c C    18.0375  -17.2200
            2   C6a C    19.2474  -17.9215
            3   C1b C    16.8277  -17.9215
            4   C1b C    18.0375  -15.8171
            5   O6a O    19.2474  -19.3879
            6   O6a O    20.4637  -17.2200
            7   S1a S    15.6113  -17.2200
            8   S1a S    19.2474  -15.1221
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
///
ENTRY       C04372                      Compound
NAME        3-O-L-Alanyl-1-O-phosphatidylglycerol
FORMULA     C11H18NO11PR2
REACTION    R03039
ENZYME      2.3.2.11
DBLINKS     PubChem: 7014
ATOM        26
            1   P1b P    26.0195  -19.7154
            2   O2b O    26.0132  -21.1124
            3   O2b O    26.0132  -18.3117
            4   O1c O    24.6224  -19.7217
            5   O1c O    27.4167  -19.7154
            6   C1b C    26.0132  -22.5096
            7   C1b C    24.7962  -17.6164
            8   C1c C    27.2237  -23.2049
            9   C1c C    24.7512  -16.2194
            10  O1a O    28.4339  -22.5096
            11  C1b C    27.2237  -24.6086
            12  C1b C    23.5215  -15.5562
            13  O7a O    25.9422  -15.4789
            14  O7a O    28.4276  -25.3039
            15  O7a O    23.4765  -14.1527
            16  C7a C    28.4276  -26.7009
            17  C1c C    29.7732  -27.1581
            18  O6a O    27.2879  -27.5121
            19  C1a C    30.9514  -26.3661
            20  N1a N    29.7861  -28.5359
            21  C7a C    27.1547  -16.1789
            22  O6a O    27.1547  -17.5789
            23  R   R    28.3671  -15.4789
            24  C7a C    22.2641  -13.4527
            25  R   R    21.0516  -14.1527
            26  O6a O    22.2641  -12.0527
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 1
            19   17  20 1 #Down
            20   13  21 1
            21   21  22 2
            22   21  23 1
            23   15  24 1
            24   24  25 1
            25   24  26 2
///
ENTRY       C04373                      Compound
NAME        3alpha-Hydroxy-5beta-androstan-17-one;
            Etiocholan-3alpha-ol-17-one;
            3alpha-Hydroxyetiocholan-17-one
FORMULA     C19H30O2
MASS        290.2246
REMARK
REACTION    R04309 R04310 R04352
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50        1.1.1.152       2.4.1.17
DBLINKS     CAS: 53-42-9
            PubChem: 7015
            ChEBI: 28195
            LIPIDMAPS: LMST02020059
            PDB-CCD: AE2
            3DMET: B01736
            NIKKAJI: J4.146G
ATOM        21
            1   C1y C    19.3698  -17.9904
            2   C1y C    18.1472  -17.2738
            3   C1y C    20.6332  -17.2975
            4   C1x C    19.4228  -19.4474
            5   C1z C    16.9178  -17.9802
            6   C1x C    18.1573  -15.8440
            7   C1z C    20.6705  -15.8678
            8   C1x C    22.0087  -17.7560
            9   C1x C    18.1968  -20.1401
            10  C1y C    16.9606  -19.3998
            11  C1x C    15.6646  -17.2568
            12  C1a C    16.9279  -16.5368
            13  C1x C    19.4105  -15.1376
            14  C5x C    22.0290  -15.4229
            15  C1a C    20.6766  -14.4244
            16  C1x C    22.8577  -16.5945
            17  C1x C    15.6306  -20.1197
            18  C1x C    14.4080  -17.9598
            19  O5x O    22.5045  -14.0576
            20  C1y C    14.4080  -19.4134
            21  O1a O    13.1446  -20.1129
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 2
            19   17  20 1
            20   20  21 1 #Down
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
///
ENTRY       C04375                      Compound
NAME        4-N-(N-Acetyl-D-glucosaminyl)-protein;
            Peptide-N4-(N-acetyl-beta-glucosaminyl)asparagine
FORMULA     C13H20N4O8R2
REACTION    R00417 R08707
ENZYME      2.4.1.94        3.5.1.52
DBLINKS     PubChem: 7016
ATOM        27
            1   C1c C    27.1600  -22.0500
            2   C5a C    28.3500  -22.7500
            3   C1b C    25.9700  -22.7500
            4   N1b N    27.1600  -20.6500
            5   N1b N    29.6100  -22.0500
            6   O5a O    28.3500  -24.1500
            7   C5a C    24.7100  -22.0500
            8   C5a C    28.3500  -19.9500
            9   R   R    30.8000  -22.7500
            10  N1b N    23.5200  -22.7500
            11  O5a O    24.7100  -20.6500
            12  O5a O    28.3500  -18.5500
            13  R   R    29.6100  -20.6500
            14  C1y C    22.3076  -23.4500
            15  O2x O    21.1121  -22.7596
            16  C1y C    19.8996  -23.4595
            17  C1y C    19.8994  -24.8595
            18  C1y C    21.0949  -25.5499
            19  C1y C    22.3074  -24.8500
            20  C1b C    18.6871  -22.7595
            21  O1a O    21.0949  -26.9499
            22  O1a O    18.6870  -25.5595
            23  N1b N    23.5198  -25.5500
            24  O1a O    17.4747  -23.4595
            25  C5a C    23.5198  -26.9500
            26  O5a O    22.3074  -27.6500
            27  C1a C    24.7323  -27.6500
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 2
            12    8  13 1
            13   14  10 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20   16  20 1 #Up
            21   18  21 1 #Up
            22   17  22 1 #Down
            23   19  23 1 #Down
            24   20  24 1
            25   23  25 1
            26   25  26 2
            27   25  27 1
///
ENTRY       C04376                      Compound
NAME        5'-Phosphoribosyl-N-formylglycinamide;
            N-Formyl-GAR;
            N-Formylglycinamide ribonucleotide;
            N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide
FORMULA     C8H15N2O9P
MASS        314.0515
REACTION    R04325 R04326 R04463 R06974
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.2.2         2.1.2.-         6.3.5.3
DBLINKS     PubChem: 7017
            ChEBI: 18272
            KNApSAcK: C00019642
            PDB-CCD: FGR
            3DMET: B04939
            NIKKAJI: J40.075K
ATOM        20
            1   C1y C     0.3897   -0.5034
            2   O2x O    -0.0966   -0.1517
            3   C1y C     0.2034   -1.0759
            4   N1b N     0.9034   -0.1966
            5   C1y C    -0.5828   -0.5034
            6   C1y C    -0.3966   -1.0759
            7   O1a O     0.4931   -1.5931
            8   C5a C     1.0517    0.3828
            9   C1b C    -1.1069   -0.2000
            10  O1a O    -0.7069   -1.5931
            11  C1b C     1.6310    0.5345
            12  O5a O     0.6276    0.8069
            13  O2b O    -1.2655    0.3828
            14  N1b N     1.7828    1.1138
            15  P1b P    -1.8655    0.3862
            16  C4a C     2.3621    1.2724
            17  O1c O    -2.4655    0.3897
            18  O1c O    -1.8690    0.9862
            19  O1c O    -1.8690   -0.2138
            20  O4a O     2.7828    0.8517
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 2
            20    5   6 1
///
ENTRY       C04377                      Compound
NAME        5,10-Methylenetetrahydromethanopterin;
            N5,N10-Methylenetetrahydromethanopterin
FORMULA     C31H45N6O16P
MASS        788.263
REACTION    R04455 R04456 R04464 R08058 R08059 R09099
PATHWAY     ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.5.1.-         1.5.99.9        1.5.99.11       1.12.98.2
            2.1.2.1         4.3.-.-
DBLINKS     PubChem: 7018
            ChEBI: 16568
            3DMET: B01737
ATOM        54
            1   N1y N     3.6542   -6.5625
            2   C8y C     4.3600   -6.1457
            3   C8x C     4.3600   -5.3163
            4   C8x C     5.0643   -6.5583
            5   C8x C     5.0643   -4.9112
            6   C8x C     5.7762   -6.1457
            7   C8y C     5.7762   -5.3163
            8   C1b C     6.4812   -4.9112
            9   C1c C     7.1939   -5.3128
            10  C1c C     7.8948   -4.9036
            11  O1a O     7.1939   -6.1271
            12  C1c C     8.6032   -5.3128
            13  O1a O     7.8948   -4.0894
            14  C1b C     9.3082   -4.9001
            15  O1a O     8.6032   -6.1236
            16  O2a O    10.0125   -5.3052
            17  C1y C    10.7867   -5.0495
            18  O2x O    11.4475   -5.5277
            19  C1y C    11.0424   -4.2753
            20  C1y C    12.1055   -5.0570
            21  C1y C    11.8566   -4.2753
            22  O1a O    10.5642   -3.6146
            23  C1b C    12.8797   -5.3128
            24  O1a O    12.3426   -3.6180
            25  O2b O    13.0400   -6.1125
            26  P1b P    13.8542   -6.1125
            27  O2b O    14.6726   -6.1125
            28  O1c O    13.8508   -5.2941
            29  O1c O    13.8508   -6.9233
            30  C1c C    15.4467   -6.3682
            31  C1b C    15.6071   -7.1680
            32  C6a C    16.0530   -5.8277
            33  C1b C    15.0051   -7.7085
            34  O6a O    16.8271   -6.0870
            35  O6a O    15.8926   -5.0315
            36  C6a C    15.1655   -8.5082
            37  O6a O    14.5558   -9.0487
            38  O6a O    15.9437   -8.7598
            39  C8y C     1.5293   -8.6241
            40  C8y C     1.5293   -7.7988
            41  N1x N     2.2447   -9.0326
            42  N5x N     0.8098   -9.0402
            43  N1y N     2.2413   -7.3786
            44  C8y C     0.8098   -7.3897
            45  C1y C     2.9684   -8.6276
            46  C8y C     0.1089   -8.6241
            47  C1y C     2.9608   -7.7913
            48  C1x C     2.2378   -6.5602
            49  N4x N     0.1089   -7.7988
            50  O5x O     0.8098   -6.5712
            51  C1a C     3.6727   -9.0292
            52  N1a N    -0.5879   -9.0258
            53  C1y C     3.6616   -7.3820
            54  C1a C     4.3746   -7.7856
BOND        58
            1    17  18 1
            2    17  19 1
            3    18  20 1
            4    19  21 1
            5    19  22 1 #Down
            6    20  23 1 #Up
            7    21  24 1 #Down
            8    23  25 1
            9    25  26 1
            10   26  27 1
            11   26  28 1
            12   26  29 2
            13   27  30 1
            14   30  31 1
            15   30  32 1 #Down
            16   31  33 1
            17   32  34 1
            18   32  35 2
            19   33  36 1
            20   36  37 1
            21   36  38 2
            22    6   7 2
            23   20  21 1
            24    1   2 1
            25    2   3 1
            26    2   4 2
            27    3   5 2
            28    4   6 1
            29    5   7 1
            30    7   8 1
            31    8   9 1
            32    9  10 1
            33    9  11 1 #Up
            34   10  12 1
            35   10  13 1 #Down
            36   12  14 1
            37   12  15 1 #Up
            38   39  40 2
            39   39  41 1
            40   39  42 1
            41   40  43 1
            42   40  44 1
            43   41  45 1
            44   42  46 2
            45   43  47 1
            46   43  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1 #Down
            50   46  52 1
            51   47  53 1
            52   45  47 1
            53   46  49 1
            54   14  16 1
            55   53   1 1
            56   48   1 1
            57   17  16 1 #Down
            58   53  54 1 #Down
///
ENTRY       C04378                      Compound
NAME        7-alpha-D-Ribosyladenine 5'-phosphate
FORMULA     C10H14N5O7P
MASS        347.0631
DBLINKS     PubChem: 7019
            ChEBI: 2285
            NIKKAJI: J2.750.322E
ATOM        23
            1   C8y C    20.0181  -15.1530
            2   N4y N    21.2997  -15.5638
            3   C8y C    20.0181  -13.8040
            4   C8y C    18.8530  -15.8336
            5   C1y C    20.4607  -18.8619
            6   C8x C    22.0847  -14.4846
            7   N5x N    21.3058  -13.3930
            8   N5x N    18.8530  -13.1416
            9   N5x N    17.6940  -15.1530
            10  N1a N    18.8469  -16.9486
            11  O2x O    19.3692  -18.0893
            12  C1y C    20.0437  -20.1436
            13  C8x C    17.6940  -13.8040
            14  C1y C    18.3022  -18.8619
            15  C1y C    18.7069  -20.1436
            16  O1a O    20.8286  -21.2166
            17  C1b C    17.0328  -18.4449
            18  O1a O    17.9159  -21.2166
            19  O2b O    16.7630  -17.1450
            20  P1b P    15.4200  -17.1388
            21  O1c O    14.0893  -17.1388
            22  O1c O    15.4200  -15.8080
            23  O1c O    15.4140  -18.4755
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    8  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 1 #Down
            16   14  17 1 #Up
            17   15  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    6   7 2
            24    9  13 1
            25   14  15 1
///
ENTRY       C04379                      Compound
NAME        9,11alpha-Epoxypregn-4-ene-3,20-dione
FORMULA     C21H28O3
MASS        328.2038
REACTION    R04392
ENZYME      1.14.99.24
DBLINKS     PubChem: 7020
            ChEBI: 17206
            NIKKAJI: J2.750.337C
ATOM        24
            1   C1z C    17.8930  -17.8899
            2   C1y C    17.9177  -16.5486
            3   C1y C    19.0808  -18.5668
            4   C1z C    16.7241  -18.5791
            5   O2x O    16.8187  -17.2008
            6   C1x C    19.0685  -15.8286
            7   C1y C    20.3321  -17.8776
            8   C1x C    19.0931  -19.9267
            9   C2y C    16.7241  -19.9328
            10  C1x C    15.5487  -17.9085
            11  C1a C    15.7826  -17.1885
            12  C1z C    20.2683  -16.5054
            13  C1x C    22.6373  -17.8839
            14  C1x C    17.9054  -20.6098
            15  C2x C    15.5487  -20.6159
            16  C1x C    14.3920  -18.5791
            17  C1y C    21.4619  -15.8225
            18  C1a C    20.1206  -15.0472
            19  C1x C    22.6434  -16.5177
            20  C5x C    14.3920  -19.9328
            21  C5a C    21.4619  -14.4811
            22  O5x O    13.2289  -20.5973
            23  C1a C    20.3052  -13.8104
            24  O5a O    22.6250  -13.8227
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   17  21 1 #Up
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24    2   5 1 #Down
            25    7  12 1
            26    9  14 1
            27   16  20 1
            28   17  19 1
///
ENTRY       C04381                      Compound
NAME        DNA 4,6-diamino-5-formamidopyrimidine
FORMULA     C10H16N5O7P(C5H8O5PR)n(C5H8O5PR)n
REACTION    R02960
ENZYME      4.3.2.4
DBLINKS     PubChem: 7022
ATOM        47
            1   C1y C    19.3200  -23.0300
            2   C1y C    20.7200  -23.0300
            3   C1x C    21.1400  -21.7000
            4   C1y C    20.0200  -20.8600
            5   O2x O    18.9000  -21.7000
            6   O2b O    21.7000  -24.0100
            7   C1b C    18.1300  -23.7300
            8   R   R    19.3200  -19.6700
            9   O2b O    16.7300  -23.7300
            10  P1b P    15.3300  -23.7300
            11  O1c O    15.3300  -25.1300
            12  O1c O    15.3300  -22.3300
            13  O1c O    13.9300  -23.7300
            14  C1y C    27.7200  -23.3100
            15  C1y C    29.1200  -23.3100
            16  C1x C    29.5400  -21.9800
            17  C1y C    28.4200  -21.1400
            18  O2x O    27.3000  -21.9800
            19  O2b O    29.8900  -24.1500
            20  C1b C    26.5300  -24.0100
            21  O2b O    25.1300  -24.0100
            22  P1b P    23.7300  -24.0100
            23  O1c O    23.7300  -25.4100
            24  O1c O    23.7300  -22.6100
            25  C1y C    36.4000  -23.4500
            26  C1y C    37.8000  -23.4500
            27  C1x C    38.2200  -22.1200
            28  C1y C    37.1000  -21.2800
            29  O2x O    35.9800  -22.1200
            30  O1a O    38.7800  -24.4300
            31  C1b C    35.2100  -24.1500
            32  R   R    36.4000  -20.0900
            33  O2b O    33.8100  -24.1500
            34  P1b P    32.4100  -24.1500
            35  O1c O    32.4100  -25.5500
            36  O1c O    32.4100  -22.7500
            37  C8y C    28.0000  -17.9900
            38  C8y C    28.0000  -19.3900
            39  N5x N    26.8100  -20.0900
            40  C8x C    25.5500  -19.3900
            41  N5x N    25.5500  -17.9900
            42  C8y C    26.8100  -17.2900
            43  N1b N    29.3300  -19.8100
            44  C4a C    30.1700  -18.6900
            45  N1b N    29.3300  -17.5700
            46  N1a N    26.8100  -15.8900
            47  O4a O    31.5223  -18.3277
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   37  42 1
            45   38  43 1
            46   44  45 1
            47   37  45 1
            48   42  46 1
            49   17  43 1 #Up
            50   44  47 2
BRACKET     1    14.9800  -26.3900   14.9800  -19.0400
            1    21.9800  -19.0400   21.9800  -26.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12
  REPEAT    1
            2    32.0600  -26.8100   32.0600  -19.4600
            2    39.1300  -19.4600   39.1300  -26.8100
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36
  REPEAT    2
///
ENTRY       C04382                      Compound
NAME        Dihydrostreptomycin 3'alpha-phosphate
FORMULA     C21H42N7O15P
MASS        663.2477
DBLINKS     PubChem: 7023
            ChEBI: 28703
            NIKKAJI: J2.750.353E
ATOM        44
            1   C1y C    28.0720  -20.9064
            2   C1y C    28.4803  -19.6572
            3   C1z C    26.7624  -20.9064
            4   O2a O    29.7476  -22.0058
            5   O2a O    30.0120  -18.2997
            6   O2x O    27.4113  -18.8944
            7   C1y C    26.3662  -19.6572
            8   C1b C    25.4593  -21.6333
            9   C1y C    28.6665  -24.0778
            10  C1y C    29.9819  -16.6779
            11  C1a C    25.1228  -19.2487
            12  O2b O    24.3359  -20.9665
            13  C1y C    28.6665  -25.3991
            14  O2x O    27.5192  -23.4233
            15  C1y C    28.8526  -16.0113
            16  C1y C    31.1291  -16.0113
            17  C1y C    27.5192  -26.0659
            18  C1y C    26.3901  -24.0778
            19  C1y C    28.8526  -14.6899
            20  N1b N    27.0269  -16.8280
            21  C1y C    31.1291  -14.6899
            22  O1a O    32.2583  -16.6600
            23  C1y C    26.3901  -25.3991
            24  O1a O    27.5192  -27.3753
            25  C1b C    25.2610  -23.4233
            26  C1y C    29.9819  -14.0351
            27  O1a O    27.9384  -13.9589
            28  C2c C    25.8976  -16.1734
            29  O1a O    32.2583  -14.0292
            30  O1a O    25.2548  -26.0480
            31  O1a O    24.1257  -24.0778
            32  N1b N    29.9759  -12.7258
            33  N1a N    24.7625  -16.8220
            34  N2a N    25.9036  -14.8642
            35  C2c C    28.8468  -12.0771
            36  N2a N    28.8407  -10.7738
            37  N1a N    27.7175  -12.7318
            38  N1b N    29.8708  -26.0922
            39  C1a C    31.0774  -25.3930
            40  P1b P    22.9359  -20.9665
            41  O1c O    22.9359  -19.5664
            42  O1c O    21.5359  -20.9665
            43  O1c O    22.9359  -22.3665
            44  O1a O    26.7624  -22.3064
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9    10   5 1 #Down
            10    7  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 1
            28   21  29 1 #Down
            29   23  30 1 #Up
            30   25  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 2
            34   32  35 1
            35   35  36 2
            36   35  37 1
            37    6   7 1
            38   18  23 1
            39   21  26 1
            40   13  38 1 #Up
            41   38  39 1
            42   12  40 1
            43   40  41 2
            44   40  42 1
            45   40  43 1
            46    3  44 1
///
ENTRY       C04384                      Compound
NAME        Heparan sulfate alpha-D-glucosaminide
FORMULA     C6H12NO5(C12H19NO19S3)n
REACTION    R04466 R05798
ENZYME      2.3.1.78        2.8.2.23        2.8.2.29        2.8.2.30
DBLINKS     PubChem: 7025
            ChEBI: 18137
ATOM        48
            1   C1y C    -0.0034    0.0345
            2   C1y C    -0.0034   -0.7759
            3   O2a O     0.7828    0.8069
            4   O2x O    -0.7172    0.4379
            5   C1y C    -0.7172   -1.1828
            6   O2a O     0.6448   -1.2586
            7   C1y C     1.6621    1.2931
            8   C1y C    -1.4000    0.0345
            9   C1y C    -1.4000   -0.7759
            10  O1a O    -0.7276   -2.0793
            11  S4a S     1.4621   -1.2586
            12  C1y C     1.6621    2.1000
            13  C1y C     2.3517    0.8793
            14  C6a C    -2.1034    0.4379
            15  O2a O    -2.5793   -1.6621
            16  O1d O     1.4828   -2.1103
            17  O1d O     2.2414   -1.2517
            18  O1d O     1.4379   -0.4172
            19  O2x O     2.3517    2.5069
            20  C1b C     0.9586    2.5035
            21  C1y C     3.0586    1.2931
            22  O1a O     2.3621    0.1276
            23  O6a O    -2.8103    0.0310
            24  O6a O    -2.1069    1.2517
            25  C1y C    -3.2862   -2.0690
            26  C1y C     3.0586    2.1000
            27  O2a O     0.1448    2.5035
            28  N1b N     3.7655    0.8793
            29  O2x O    -3.9931   -1.6621
            30  C1y C    -3.2862   -2.8828
            31  O1a O     4.1448    2.5069
            32  S4a S    -0.6690    2.5035
            33  S4a S     4.6621    0.8793
            34  C1y C    -4.6931   -2.0690
            35  C1y C    -3.9931   -3.2862
            36  N1a N    -2.6172   -3.4448
            37  Z   *     5.9897    3.3448
            38  O1d O    -0.6586    1.8621
            39  O1d O    -0.6690    3.3207
            40  O1d O    -1.4759    2.5035
            41  O1d O     4.6586    0.0655
            42  O1d O     5.4724    0.8793
            43  O1d O     4.6586    1.6897
            44  C1y C    -4.6931   -2.8828
            45  C1b C    -5.3931   -1.6621
            46  O1a O    -4.0138   -4.0586
            47  O1a O    -5.3931   -3.2862
            48  O1a O    -6.0138   -2.1862
BOND        50
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14    9  15 1
            15   11  16 1
            16   11  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1
            23   14  24 2
            24   25  15 1 #Down
            25   19  26 1
            26   20  27 1
            27   21  28 1 #Down
            28   25  29 1
            29   25  30 1
            30   26  31 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Down
            36   31  37 1
            37   32  38 1
            38   32  39 2
            39   32  40 2
            40   33  41 1
            41   33  42 2
            42   33  43 2
            43   34  44 1
            44   34  45 1 #Up
            45   35  46 1 #Up
            46   44  47 1 #Down
            47   45  48 1
            48    8   9 1
            49   21  26 1
            50   35  44 1
BRACKET     1    -1.8897   -1.6517   -1.8897   -0.7517
            1     5.0724    3.4000    5.0724    2.5000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  16  17
            1   18  19  20  21  22  23  24  26  27  28  31  32  33  38  39  40
            1   41  42  43
  REPEAT    1
///
ENTRY       C04385                      Compound
NAME        Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)
FORMULA     C24H22O11
MASS        486.1162
COMMENT     generic compound in reaction hierarchy
REACTION    R04356
ENZYME      2.3.1.116
DBLINKS     PubChem: 7026
            ChEBI: 17155
            NIKKAJI: J2.750.374H
ATOM        35
            1   C8y C    30.8015  -19.0715
            2   C8y C    30.8015  -20.4665
            3   C8y C    32.0877  -18.3742
            4   O2x O    29.5986  -18.3742
            5   C8y C    29.5986  -21.1576
            6   O2a O    31.9981  -21.1576
            7   C8x C    32.0877  -16.9857
            8   C8x C    33.2907  -19.0715
            9   C8y C    28.3893  -19.0715
            10  C8y C    28.3893  -20.4665
            11  O5x O    29.5923  -22.5525
            12  C1y C    33.4825  -22.1685
            13  C8x C    33.2907  -16.2881
            14  C8x C    34.5000  -18.3742
            15  C8x C    27.1863  -18.3742
            16  C8x C    27.1863  -21.1576
            17  O2x O    34.6855  -21.4710
            18  C1y C    33.4825  -23.5571
            19  C8x C    34.5000  -16.9857
            20  C8x C    26.0345  -19.0525
            21  C8x C    26.0470  -20.4665
            22  C1y C    35.8886  -22.1685
            23  C1y C    34.6855  -24.2544
            24  O1a O    32.2733  -24.2544
            25  C1y C    35.8886  -23.5571
            26  C1b C    37.0978  -21.4710
            27  O1a O    34.6855  -25.6430
            28  O1a O    37.0978  -24.2544
            29  O7a O    38.3198  -22.1771
            30  C7a C    39.5045  -21.4936
            31  C1b C    40.6967  -22.1825
            32  O6a O    39.5050  -20.0902
            33  C6a C    41.8861  -21.4963
            34  O6a O    43.0759  -22.1839
            35  O6a O    41.8867  -20.0903
BOND        38
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11   12   6 1 #Down
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1 #Down
            27   25  28 1 #Up
            28    9  10 2
            29   14  19 1
            30   20  21 1
            31   23  25 1
            32   26  29 1
            33   29  30 1
            34   30  31 1
            35   30  32 2
            36   31  33 1
            37   33  34 1
            38   33  35 2
///
ENTRY       C04386                      Compound
NAME        Myelin proteolipid O-palmitoylprotein;
            O-Palmitoyl-[myelin proteolipid]
FORMULA     C20H36N2O4R2
REACTION    R04022
ENZYME      2.3.1.100
DBLINKS     PubChem: 7027
ATOM        28
            1   C1c C    27.7646  -22.0083
            2   C5a C    26.5482  -22.7126
            3   N1b N    27.7646  -20.6115
            4   C1b C    28.9695  -22.7126
            5   N1b N    25.3376  -22.0083
            6   O5a O    26.5482  -24.1153
            7   C5a C    26.5482  -19.9130
            8   O7a O    30.1802  -22.0083
            9   R   R    24.1270  -22.7126
            10  O5a O    26.5482  -18.5161
            11  R   R    25.3376  -20.6115
            12  C7a C    31.3824  -22.6800
            13  C1b C    32.5949  -21.9800
            14  C1b C    33.8073  -22.6800
            15  C1b C    35.0197  -21.9800
            16  C1b C    36.2322  -22.6800
            17  C1b C    37.4446  -21.9800
            18  C1b C    38.6570  -22.6800
            19  C1b C    39.8695  -21.9800
            20  C1b C    41.0819  -22.6800
            21  C1b C    42.2944  -21.9800
            22  C1b C    43.5068  -22.6800
            23  C1b C    44.7192  -21.9800
            24  C1b C    45.9317  -22.6800
            25  C1b C    47.1441  -21.9800
            26  C1b C    48.3565  -22.6800
            27  C1a C    49.5690  -21.9800
            28  O6a O    31.3824  -24.0800
BOND        27
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   12  28 2
///
ENTRY       C04387                      Compound
NAME        N-Acetyl-D-galactosaminyl-polypeptide
REACTION    R02183
ENZYME      2.4.1.41
DBLINKS     PubChem: 7028
///
ENTRY       C04390                      Compound
NAME        N6-Acetyl-LL-2,6-diaminoheptanedioate;
            N2-Acetyl-LL-2,6-diaminoheptanedioate;
            N6-Acetyl-LL-2,6-diaminopimelate;
            N2-Acetyl-LL-2,6-diaminopimelate;
            N6-Acetyl-L-2,6-diaminoheptanedioate;
            N6-Acetyl-L-2,6-diaminopimelate;
            N-Acetyl-LL-2,6-diaminoheptanedioate
FORMULA     C9H16N2O5
MASS        232.1059
REACTION    R02733 R04467
PATHWAY     ko00300  Lysine biosynthesis
ENZYME      2.6.1.-         3.5.1.47
DBLINKS     PubChem: 7030
            ChEBI: 49004
            3DMET: B01738
            NIKKAJI: J2.358.308I
ATOM        16
            1   C1c C     0.8897    0.0966
            2   C1b C     0.2448    0.4690
            3   N1b N     0.8862   -0.6517
            4   C6a C     1.5345    0.4724
            5   C1b C    -0.4000    0.0931
            6   C5a C     1.5310   -1.0276
            7   O6a O     2.1828    0.1034
            8   O6a O     1.5310    1.2241
            9   C1b C    -1.0483    0.4655
            10  C1a C     2.1793   -0.6517
            11  O5a O     1.5276   -1.7759
            12  C1c C    -1.6931    0.0897
            13  C6a C    -2.3379    0.4621
            14  N1a N    -1.6965   -0.6621
            15  O6a O    -2.9862    0.0862
            16  O6a O    -2.3448    1.2103
BOND        15
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12   12  13 1
            13   12  14 1 #Down
            14   13  15 1
            15   13  16 2
///
ENTRY       C04391                      Compound
NAME        O-Phospho-microsomal-membrane protein
FORMULA     C4H7N2O6PR2
REACTION    R04312
ENZYME      2.7.99.1
DBLINKS     PubChem: 7031
ATOM        15
            1   C1c C    26.3646  -22.0083
            2   C5a C    25.1482  -22.7127
            3   N1b N    26.3646  -20.6115
            4   C1b C    27.5695  -22.7127
            5   N1b N    23.9377  -22.0083
            6   O5a O    25.1482  -24.1153
            7   C5a C    25.1482  -19.9130
            8   O2b O    28.7802  -22.0083
            9   R   R    22.7271  -22.7127
            10  O5a O    25.1482  -18.5161
            11  R   R    23.9377  -20.6115
            12  P1b P    30.1803  -22.0083
            13  O1c O    30.1803  -23.4084
            14  O1c O    31.5803  -22.0083
            15  O1c O    30.1803  -20.6083
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 2
            13   12  14 1
            14   12  15 1
///
ENTRY       C04392                      Compound
NAME        P1,P4-Bis(5'-xanthosyl) tetraphosphate;
            XppppX
FORMULA     C20H26N8O23P4
MASS        870.0061
REACTION    R02805
PATHWAY     ko00230  Purine metabolism
ENZYME      3.6.1.17
DBLINKS     PubChem: 7032
            ChEBI: 28400
            3DMET: B01739
            NIKKAJI: J2.750.452C
ATOM        55
            1   N4y N    -5.7241    0.6448
            2   C8y C    -5.0517    0.8586
            3   C1y C    -5.1310   -0.5310
            4   C8x C    -6.1379    1.2103
            5   C8y C    -5.0517    1.5655
            6   N4x N    -4.4379    0.5000
            7   O2x O    -4.5586   -0.1241
            8   C1y C    -4.9138   -1.2000
            9   N5x N    -5.7276    1.7828
            10  C8y C    -4.4379    1.9172
            11  C8y C    -3.8310    0.8586
            12  C1y C    -3.9966   -0.5310
            13  C1y C    -4.2103   -1.2000
            14  O1a O    -5.3276   -1.7655
            15  N4x N    -3.8310    1.5655
            16  O5x O    -4.4379    2.6172
            17  O5x O    -3.2241    0.5103
            18  C1b C    -3.3310   -0.3103
            19  O1a O    -3.7966   -1.7655
            20  O2b O    -2.8103   -0.7793
            21  P1b P    -2.1069   -0.7759
            22  O2c O    -1.4069   -0.7759
            23  O1c O    -2.1069   -0.0759
            24  O1c O    -2.1069   -1.4759
            25  P1b P    -0.7034   -0.7759
            26  O2c O     0.0000   -0.7793
            27  O1c O    -0.7000   -0.0759
            28  O1c O    -0.7034   -1.4759
            29  P1b P     0.7034   -0.7759
            30  O2c O     1.4034   -0.7793
            31  O1c O     0.7034   -0.0759
            32  O1c O     0.7000   -1.4759
            33  P1b P     2.1069   -0.7759
            34  O2b O     2.8103   -0.7793
            35  O1c O     2.1069   -0.0759
            36  O1c O     2.1069   -1.4759
            37  C1b C     3.3310   -0.3103
            38  C1y C     3.9966   -0.5310
            39  O2x O     4.5586   -0.1241
            40  C1y C     4.2103   -1.2000
            41  C1y C     5.1310   -0.5310
            42  C1y C     4.9138   -1.2000
            43  O1a O     3.7966   -1.7655
            44  N4y N     5.7241    0.6448
            45  O1a O     5.3276   -1.7655
            46  C8y C     5.0517    0.8586
            47  C8x C     6.1379    1.2103
            48  C8y C     5.0517    1.5655
            49  N4x N     4.4379    0.5000
            50  N5x N     5.7276    1.7828
            51  C8y C     4.4379    1.9172
            52  C8y C     3.8310    0.8586
            53  N4x N     3.8310    1.5655
            54  O5x O     4.4379    2.6172
            55  O5x O     3.2241    0.5103
BOND        60
            1     1   2 1
            2     3   1 1 #Down
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 1
            15   10  16 2
            16   11  17 2
            17   12  18 1 #Down
            18   13  19 1 #Up
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 2
            36   34  37 1
            37   38  37 1 #Up
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 1
            42   40  43 1 #Down
            43   41  44 1 #Up
            44   42  45 1 #Down
            45   44  46 1
            46   44  47 1
            47   46  48 2
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   49  52 1
            52   51  53 1
            53   51  54 2
            54   52  55 2
            55    5   9 1
            56   11  15 1
            57   12  13 1
            58   41  42 1
            59   48  50 1
            60   52  53 1
///
ENTRY       C04394                      Compound
NAME        Peptidoglycan(N-acetyl-D-glucosamine);
            Peptideglycan(N-acetyl-D-glucosamine)
FORMULA     C34H60N8O18
MASS        868.4026
DBLINKS     PubChem: 7033
            NIKKAJI: J2.750.483C
ATOM        60
            1   C1y C    -1.3000    2.9207
            2   C1y C    -0.7276    2.5897
            3   O2a O    -1.8724    2.5966
            4   C1y C    -1.3000    3.5793
            5   C1y C    -0.1552    2.9207
            6   O2a O    -0.7310    1.6931
            7   C1y C    -2.4345    2.2621
            8   O2x O    -0.7276    3.9103
            9   C1b C    -1.8724    3.9103
            10  C1y C    -0.1552    3.5793
            11  N1b N     0.6000    2.4483
            12  C1c C    -0.1655    1.3655
            13  C1y C    -2.4345    1.6035
            14  O2x O    -3.0069    2.5897
            15  O1a O    -1.8759    4.5690
            16  O1a O     0.4069    3.9138
            17  C5a C     1.1655    2.7828
            18  C5a C    -0.1690    0.7034
            19  C1a C     0.4034    1.6965
            20  C1y C    -3.0069    1.2724
            21  N1b N    -1.8724    1.2724
            22  C1y C    -3.5759    2.2621
            23  C1a C     1.1621    3.4414
            24  O5a O     1.7345    2.4517
            25  N1b N     0.4000    0.3759
            26  O5a O    -0.7379    0.3793
            27  C1y C    -3.5759    1.6035
            28  O1a O    -3.0138    0.6138
            29  C5a C    -1.8724    0.3759
            30  C1b C    -4.1483    2.5897
            31  C1c C     0.3966   -0.2862
            32  O1a O    -4.1483    1.2759
            33  C1a C    -2.4414    0.0483
            34  O5a O    -1.3035    0.0448
            35  O1a O    -4.1517    3.2517
            36  C5a C     0.9655   -0.6103
            37  C1a C    -0.1759   -0.6069
            38  N1b N     0.9586   -1.2724
            39  O5a O     1.5310   -0.2793
            40  C1c C     1.5276   -1.6000
            41  C5a C     1.5241   -2.2621
            42  C1b C     2.0966   -1.2690
            43  N1b N     2.0931   -2.5897
            44  O5a O     0.9517   -2.5897
            45  O2a O     2.6621   -1.5966
            46  C1c C     2.0897   -3.2517
            47  N1a N     3.2310   -1.2655
            48  C5a C     2.6552   -3.5828
            49  C1b C     1.5172   -3.5793
            50  N1b N     2.6517   -4.2414
            51  O5a O     3.2241   -3.2483
            52  C1b C     0.9448   -3.2483
            53  C1c C     3.2207   -4.5690
            54  C1b C     0.3724   -3.5759
            55  C6a C     3.2172   -5.2276
            56  C1a C     3.7862   -4.2345
            57  C1b C    -0.1966   -3.2448
            58  O6a O     3.7828   -5.5586
            59  O6a O     2.6448   -5.5552
            60  N1a N    -0.7690   -3.5690
BOND        61
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1 #Up
            16   11  17 1
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1 #Down
            21   14  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   18  26 2
            26   20  27 1
            27   20  28 1 #Up
            28   21  29 1
            29   22  30 1 #Up
            30   25  31 1
            31   27  32 1 #Down
            32   29  33 1
            33   29  34 2
            34   30  35 1
            35   31  36 1
            36   31  37 1 #Down
            37   36  38 1
            38   36  39 2
            39   38  40 1
            40   40  41 1
            41   40  42 1 #Down
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   43  46 1
            46   45  47 1
            47   46  48 1
            48   46  49 1 #Down
            49   48  50 1
            50   48  51 2
            51   49  52 1
            52   50  53 1
            53   52  54 1
            54   53  55 1
            55   53  56 1 #Down
            56   54  57 1
            57   55  58 1
            58   55  59 2
            59   57  60 1
            60    8  10 1
            61   22  27 1
///
ENTRY       C04395                      Compound
NAME        Phospho-[DNA-directed RNA polymerase]
REACTION    R04358
ENZYME      2.7.11.23
DBLINKS     PubChem: 7034
///
ENTRY       C04397                      Compound
NAME        Procollagen trans-3-hydroxy-L-proline
FORMULA     C6H8N2O3R2
REACTION    R03218
ENZYME      1.14.11.7
DBLINKS     PubChem: 7036
ATOM        13
            1   R   R    24.7802  -22.6802
            2   C5a C    25.9926  -21.9802
            3   N1y N    27.2051  -22.6802
            4   O5a O    25.9926  -20.5802
            5   C1y C    28.4175  -21.9802
            6   C5a C    28.4175  -20.5802
            7   N1b N    29.6299  -19.8802
            8   O5a O    27.2051  -19.8802
            9   C1x C    27.4962  -24.0496
            10  C1x C    28.8885  -24.1960
            11  C1y C    29.4579  -22.9170
            12  R   R    29.6299  -18.4802
            13  O1a O    30.8102  -22.5546
BOND        13
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1 #Down
            6     6   7 1
            7     6   8 2
            8     3   9 1
            9     9  10 1
            10   10  11 1
            11    5  11 1
            12    7  12 1
            13   11  13 1 #Up
///
ENTRY       C04398                      Compound
NAME        Procollagen trans-4-hydroxy-L-proline
FORMULA     C6H8N2O3R2
REACTION    R03219
ENZYME      1.14.11.2
DBLINKS     PubChem: 7037
ATOM        13
            1   R   R    24.7802  -22.6802
            2   C5a C    25.9926  -21.9802
            3   N1y N    27.2051  -22.6802
            4   O5a O    25.9926  -20.5802
            5   C1y C    28.4175  -21.9802
            6   C5a C    28.4175  -20.5802
            7   N1b N    29.6299  -19.8802
            8   O5a O    27.2051  -19.8802
            9   C1x C    27.4962  -24.0496
            10  C1y C    28.8885  -24.1960
            11  C1x C    29.4579  -22.9170
            12  R   R    29.6299  -18.4802
            13  O1a O    29.5885  -25.4084
BOND        13
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1 #Down
            6     6   7 1
            7     6   8 2
            8     3   9 1
            9     9  10 1
            10   10  11 1
            11    5  11 1
            12    7  12 1
            13   10  13 1 #Up
///
ENTRY       C04399                      Compound
NAME        S-Methyl-3-phospho-1-thio-D-glycerate
FORMULA     C4H9O6PS
MASS        215.9857
REACTION    R04317
ENZYME      3.1.3.14
DBLINKS     PubChem: 7038
            ChEBI: 15880
            NIKKAJI: J2.750.490F
ATOM        12
            1   P1b P     1.6862   -0.1414
            2   O2b O     0.8759   -0.1414
            3   O1c O     2.5103   -0.1552
            4   O1c O     1.6965    0.6414
            5   O1c O     1.6759   -0.9138
            6   C1b C     0.1448    0.2862
            7   C1c C    -0.5828   -0.1414
            8   C5a C    -1.3103    0.2862
            9   O1a O    -0.5828   -0.9828
            10  S2a S    -2.0414   -0.1414
            11  O5a O    -1.3103    1.1276
            12  C1a C    -2.7586    0.2690
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2
            11   10  12 1
///
ENTRY       C04403                      Compound
NAME        beta-D-Glucosyl-1-phosphoundecaprenol
FORMULA     C61H101O9P
MASS        1008.7183
REMARK
DBLINKS     PubChem: 7039
            3DMET: B01740
            NIKKAJI: J2.692.036A
ATOM        71
            1   C1b C     0.3829   -8.2373
            2   C2b C    31.0284   -8.6220
            3   C2c C    31.7762   -8.2303
            4   C1b C    30.2805   -8.2303
            5   C1a C    32.5240   -8.6220
            6   C1a C    31.7762   -7.4428
            7   C2b C    28.0330   -8.6220
            8   C2c C    28.7808   -8.2303
            9   C1b C    27.2852   -8.2303
            10  C1b C    29.5245   -8.6220
            11  C1a C    28.7808   -7.4428
            12  C2b C    25.0292   -8.6220
            13  C2c C    25.7812   -8.2303
            14  C1b C    24.2815   -8.2303
            15  C1b C    26.5290   -8.6220
            16  C1a C    25.7812   -7.4428
            17  C2b C    22.0381   -8.6220
            18  C2c C    22.7859   -8.2303
            19  C1b C    21.2902   -8.2303
            20  C1b C    23.5337   -8.6220
            21  C1a C    22.7859   -7.4428
            22  C2b C    19.0385   -8.6220
            23  C2c C    19.7863   -8.2303
            24  C1b C    18.2907   -8.2303
            25  C1b C    20.5341   -8.6220
            26  C1a C    19.7863   -7.4428
            27  C2b C    16.0389   -8.6220
            28  C2c C    16.7867   -8.2303
            29  C1b C    15.2911   -8.2303
            30  C1b C    17.5429   -8.6220
            31  C1a C    16.7867   -7.4428
            32  C2b C    13.0436   -8.6220
            33  C2c C    13.7914   -8.2303
            34  C1b C    12.2916   -8.2303
            35  C1b C    14.5392   -8.6220
            36  C1a C    13.7914   -7.4428
            37  C2b C    10.0440   -8.6220
            38  C2c C    10.7959   -8.2303
            39  C1b C     9.3004   -8.2303
            40  C1b C    11.5438   -8.6220
            41  C1a C    10.7959   -7.4428
            42  C2b C     7.0445   -8.6220
            43  C2c C     7.7922   -8.2303
            44  C1b C     6.2967   -8.2303
            45  C1b C     8.5401   -8.6220
            46  C1a C     7.7922   -7.4428
            47  C2b C     4.0532   -8.6220
            48  C2c C     4.8011   -8.2303
            49  C1b C     3.3054   -8.2303
            50  C1b C     5.5489   -8.6220
            51  C1a C     4.8011   -7.4428
            52  C2b C     1.0942   -8.6205
            53  C2c C     1.8255   -8.2373
            54  C1b C     2.5485   -8.6205
            55  C1a C     1.8255   -7.4824
            56  O2b O    -0.3042   -8.5500
            57  C1y C    -2.6444   -8.9592
            58  O2x O    -3.3602   -8.5572
            59  C1y C    -2.6444   -9.7853
            60  O2b O    -1.9389   -8.5538
            61  C1y C    -4.0656   -8.9592
            62  C1y C    -3.3602  -10.2095
            63  O1a O    -1.9355  -10.1957
            64  P1b P    -1.1232   -8.5538
            65  C1y C    -4.0656   -9.7853
            66  C1b C    -4.8133   -8.5779
            67  O1a O    -3.3637  -11.0288
            68  O1c O    -1.1232   -7.7345
            69  O1c O    -1.1232   -9.3695
            70  O1a O    -4.7788  -10.1957
            71  O1a O    -4.7753   -7.7379
BOND        71
            1    43  46 1
            2    45  39 1
            3    22  24 1
            4    12  13 2
            5    47  48 2
            6    23  25 1
            7    47  49 1
            8     2   4 1
            9    48  50 1
            10   23  26 1
            11   48  51 1
            12   50  44 1
            13   25  19 1
            14   12  14 1
            15    7   8 2
            16   27  28 2
            17    1  52 1
            18   52  53 2
            19   53  54 1
            20   53  55 1
            21   54  49 1
            22   13  15 1
            23   27  29 1
            24   56   1 1
            25   28  30 1
            26   13  16 1
            27   28  31 1
            28   30  24 1
            29   15   9 1
            30    7   9 1
            31   32  33 2
            32    3   5 1
            33   32  34 1
            34   17  18 2
            35   33  35 1
            36    8  10 1
            37   33  36 1
            38   35  29 1
            39   17  19 1
            40    2   3 2
            41   37  38 2
            42   18  20 1
            43   37  39 1
            44    8  11 1
            45   38  40 1
            46   18  21 1
            47   38  41 1
            48   40  34 1
            49   20  14 1
            50   10   4 1
            51   42  43 2
            52    3   6 1
            53   42  44 1
            54   22  23 2
            55   43  45 1
            56   57  58 1
            57   57  59 1
            58   57  60 1 #Up
            59   58  61 1
            60   59  62 1
            61   59  63 1 #Down
            62   60  64 1
            63   61  65 1
            64   61  66 1 #Up
            65   62  67 1 #Up
            66   64  56 1
            67   64  68 1
            68   64  69 2
            69   65  70 1 #Down
            70   66  71 1
            71   62  65 1
///
ENTRY       C04404                      Compound
NAME        trans-4-Hydroxycyclohexanecarboxylate
FORMULA     C7H12O3
MASS        144.0786
REACTION    R04307
ENZYME      1.1.1.226
DBLINKS     PubChem: 7040
            ChEBI: 16817
            3DMET: B00708
            NIKKAJI: J2.638.839B
ATOM        10
            1   C1y C    17.9900  -16.1662
            2   C6a C    17.9837  -14.7714
            3   C1x C    19.2120  -16.8572
            4   C1x C    16.7808  -16.8572
            5   O6a O    19.1929  -14.0802
            6   O6a O    16.7743  -14.0867
            7   C1x C    19.2120  -18.2648
            8   C1x C    16.7808  -18.2648
            9   C1y C    17.9900  -18.9814
            10  O1a O    17.9837  -20.3699
BOND        10
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     9  10 1 #Down
            10    8   9 1
///
ENTRY       C04405                      Compound
NAME        (2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA;
            (S)-3-Hydroxy-2-methylbutyryl-CoA
FORMULA     C26H44N7O18P3S
MASS        867.1676
REACTION    R04203 R04204
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.35        1.1.1.178       4.2.1.17
DBLINKS     PubChem: 7041
            ChEBI: 15449
            3DMET: B04940
            NIKKAJI: J2.750.522H
ATOM        55
            1   N4y N     0.5517    2.7897
            2   C1y C     0.2379    1.4862
            3   C8y C    -0.7621    2.7897
            4   C8x C     0.5517    3.5483
            5   C1y C     0.0103    0.7828
            6   O2x O    -0.3828    1.9345
            7   C8y C    -0.7621    3.5483
            8   N5x N    -1.4172    2.4069
            9   N5x N    -0.1034    3.9276
            10  C1y C    -0.7552    0.7828
            11  O1a O     0.4552    0.1759
            12  C1y C    -0.9931    1.4966
            13  C8y C    -1.4172    3.9241
            14  C8x C    -2.0690    2.7897
            15  O2b O    -1.1379    0.2448
            16  C1b C    -1.6931    1.7172
            17  N5x N    -2.0690    3.5483
            18  N1a N    -1.4207    4.6724
            19  P1b P    -1.9345    0.2483
            20  O2b O    -2.7724    1.2172
            21  O1c O    -1.8793    0.9621
            22  O1c O    -2.6517    0.2552
            23  O1c O    -1.9414   -0.5034
            24  P1b P    -3.9172    1.2207
            25  O2c O    -3.9172   -0.3690
            26  O1c O    -3.9103    1.9793
            27  O1c O    -4.6379    1.2172
            28  P1b P    -3.9103   -1.8966
            29  O2b O    -3.1310   -1.8828
            30  O1c O    -3.9241   -2.7862
            31  O1c O    -4.6655   -1.8828
            32  C1b C    -2.4828   -1.5069
            33  C1d C    -1.8345   -1.8828
            34  C1c C    -1.0035   -1.4828
            35  C1a C    -1.8517   -2.4862
            36  C1a C    -1.8517   -1.0759
            37  C5a C    -0.3517   -1.8586
            38  O1a O    -1.0035   -0.7345
            39  N1b N     0.2966   -1.4828
            40  O5a O    -0.3517   -2.6069
            41  C1b C     0.9448   -1.8586
            42  C1b C     1.5966   -1.4828
            43  C5a C     2.2448   -1.8586
            44  N1b N     2.8966   -1.4828
            45  O5a O     2.2448   -2.6069
            46  C1b C     3.5448   -1.8586
            47  C1b C     4.1931   -1.4828
            48  S2a S     4.8448   -1.8552
            49  C5a C     5.4931   -1.4828
            50  C1c C     6.1414   -1.8552
            51  O5a O     5.4931   -0.7310
            52  C1c C     6.7897   -1.4828
            53  C1a C     6.1414   -2.6069
            54  C1a C     7.4414   -1.8552
            55  O1a O     6.7897   -0.7310
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1 #Down
            53   52  54 1
            54   52  55 1 #Up
            55    7   9 1
            56   10  12 1
            57   14  17 1
///
ENTRY       C04408                      Compound
NAME        2',3'-Cyclicphosphooligoribonucleotide;
            2',3'-Cyclic phosphooligoribonucleotide
FORMULA     C10H16O12P2R2(C5H8O6PR)n
DBLINKS     PubChem: 7043
ATOM        39
            1   C1y C     2.6138   -3.2138
            2   C1y C     3.4103   -3.2138
            3   C1y C     2.3724   -2.4724
            4   O2x O     2.2621   -4.4690
            5   C1y C     3.6379   -2.4828
            6   O2x O     3.8207   -4.4724
            7   O2x O     2.9966   -2.0207
            8   C1b C     1.8414   -1.6931
            9   P1b P     3.0414   -4.4690
            10  R   R     4.3793   -2.2483
            11  O2b O     0.9690   -1.6931
            12  O1c O     3.0414   -5.2483
            13  O1c O     3.0483   -3.6552
            14  P1b P    -0.5828   -1.6862
            15  O2b O    -0.5828   -0.9103
            16  O1c O    -0.5172   -2.4414
            17  O1c O    -1.3621   -1.6862
            18  C1y C    -0.0310    0.1034
            19  C1y C    -0.2724    0.8448
            20  C1y C     0.7586    0.1034
            21  O2x O     0.3483    1.2966
            22  C1b C    -0.6517    1.6310
            23  C1y C     0.9862    0.8310
            24  O1a O     1.2207   -0.5207
            25  O2b O    -1.4276    1.6310
            26  R   R     1.7345    1.0690
            27  P1b P    -2.7207    1.6310
            28  O2b O    -2.7207    2.4069
            29  O1c O    -2.7207    0.8517
            30  O1c O    -3.5000    1.6310
            31  C1y C    -2.7172    3.1828
            32  C1y C    -2.9621    3.9241
            33  C1y C    -1.9241    3.1828
            34  O2x O    -2.3379    4.3759
            35  C1b C    -3.3276    4.6793
            36  C1y C    -1.7000    3.9103
            37  O1a O    -1.4655    2.5586
            38  O1a O    -4.1069    4.6793
            39  R   R    -0.9517    4.1483
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17   18  15 1 #Down
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1 #Up
            22   20  23 1
            23   20  24 1 #Down
            24   22  25 1
            25   23  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 2
            30   31  28 1 #Down
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1 #Up
            35   33  36 1
            36   33  37 1 #Down
            37   35  38 1
            38   36  39 1 #Up
            39    5   7 1
            40    6   9 1
            41   21  23 1
            42   34  36 1
BRACKET     1    -2.1000    1.2000   -2.1000    2.0793
            1     0.1310   -1.2310    0.1310   -2.1000
            1  n
  ORIGINAL  1   14  15  16  17  18  19  20  21  22  23  24  25  26
  REPEAT    1
///
ENTRY       C04409                      Compound
NAME        2-Amino-3-carboxymuconate semialdehyde;
            2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate;
            2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate
FORMULA     C7H7NO5
MASS        185.0324
REACTION    R02665 R04293 R04323
PATHWAY     ko00380  Tryptophan metabolism
            ko01100  Metabolic pathways
ENZYME      1.13.11.6       4.1.1.45
DBLINKS     PubChem: 7044
            ChEBI: 995
            3DMET: B00709
            NIKKAJI: J413.580F
ATOM        13
            1   C2c C    18.8795  -16.2243
            2   C2c C    18.8737  -18.7293
            3   C2b C    17.5235  -15.4520
            4   C6a C    19.9937  -15.5818
            5   C6a C    17.6451  -19.5015
            6   N1a N    19.9761  -19.3896
            7   C2b C    16.1851  -16.2243
            8   O6a O    21.1022  -16.2243
            9   O6a O    20.0519  -14.3724
            10  O6a O    16.5013  -18.6879
            11  O6a O    17.6509  -20.7810
            12  C4a C    16.1851  -17.1500
            13  O4a O    14.9176  -17.7757
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   12  13 2
///
ENTRY       C04411                      Compound
NAME        (2R,3S)-3-Isopropylmalate;
            3-Isopropylmalate;
            3-Carboxy-2-hydroxy-4-methylpentanoate;
            2-D-threo-Hydroxy-3-carboxy-isocaproate
FORMULA     C7H12O5
MASS        176.0685
REACTION    R04001 R04426
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.85        4.2.1.33
DBLINKS     PubChem: 7045
            ChEBI: 35121
            KNApSAcK: C00019691
            PDB-CCD: IPM
            3DMET: B01741
            NIKKAJI: J1.641.400J
ATOM        12
            1   C1c C    17.3692  -17.2433
            2   C1c C    18.5692  -16.5539
            3   C1c C    16.1692  -16.5539
            4   C6a C    17.3692  -18.6347
            5   C6a C    19.7755  -17.2433
            6   O1a O    18.5692  -15.1623
            7   C1a C    14.9629  -17.2433
            8   C1a C    16.1692  -15.1623
            9   O6a O    16.1629  -19.3240
            10  O6a O    18.5755  -19.3240
            11  O6a O    19.8074  -18.7559
            12  O6a O    20.9756  -16.5474
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
///
ENTRY       C04415                      Compound
NAME        4-O-beta-D-Glucosyl-4-hydroxycinnamate
FORMULA     C15H18O8
MASS        326.1002
REACTION    R02951
ENZYME      2.4.1.126
DBLINKS     PubChem: 7047
            ChEBI: 17335 47893
            NIKKAJI: J418.343F
ATOM        23
            1   C1y C    19.3501  -12.0314
            2   C1y C    19.3501  -10.6269
            3   O1a O    18.1508  -12.7239
            4   C1y C    20.5555  -12.7239
            5   O2x O    20.5555   -9.9344
            6   C1b C    18.1508   -9.9344
            7   C1y C    21.7740  -12.0314
            8   O1a O    20.5555  -14.1155
            9   C1y C    21.7740  -10.6269
            10  O1a O    17.0863  -10.8321
            11  O1a O    22.9859  -12.7239
            12  O2a O    22.9796   -9.9407
            13  C8y C    24.3796   -9.9407
            14  C8x C    25.0742  -11.1441
            15  C8x C    26.4742  -11.1442
            16  C8y C    27.1743   -9.9319
            17  C8x C    26.4797   -8.7285
            18  C8x C    25.0797   -8.7283
            19  C2b C    28.5743   -9.9319
            20  C2b C    29.2743  -11.1443
            21  C6a C    30.6743  -11.1443
            22  O6a O    31.3743  -12.3568
            23  O6a O    31.3743   -9.9319
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    7  11 1 #Down
            11    9  12 1 #Up
            12    7   9 1
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 1
            24   21  23 2
///
ENTRY       C04416                      Compound
NAME        5alpha-Ergosta-7,22-diene-3beta,5-diol
FORMULA     C28H46O2
MASS        414.3498
REMARK
REACTION    R03675
ENZYME      4.2.1.62
DBLINKS     PubChem: 7048
            ChEBI: 17938
            3DMET: B01742
            NIKKAJI: J2.750.550C
ATOM        30
            1   C2y C    16.6273  -18.6356
            2   C1y C    15.4388  -17.9484
            3   C1y C    17.8218  -17.9360
            4   C2x C    16.6396  -20.0097
            5   C1z C    14.2627  -18.6417
            6   C1x C    15.4964  -16.5743
            7   C1z C    17.8281  -16.5558
            8   C1x C    20.2110  -17.9484
            9   C1x C    15.4512  -20.6844
            10  C1z C    14.2627  -20.0036
            11  C1x C    13.0805  -17.9671
            12  C1a C    14.3142  -17.2986
            13  C1x C    16.6210  -15.8750
            14  C1y C    19.0227  -15.8687
            15  C1a C    17.8218  -15.2063
            16  C1x C    20.2173  -16.5682
            17  C1x C    13.0805  -20.6905
            18  O1a O    14.3142  -21.2766
            19  C1x C    11.9106  -18.6417
            20  C1c C    19.0288  -14.5194
            21  C1y C    11.9106  -20.0036
            22  C2b C    20.1988  -13.8509
            23  C1a C    17.8651  -13.8446
            24  O1a O    10.7469  -20.6720
            25  C2b C    21.3624  -14.5318
            26  C1c C    22.5261  -13.8633
            27  C1c C    24.0921  -15.0021
            28  C1a C    23.6835  -13.1762
            29  C1a C    24.1107  -16.2957
            30  C1a C    25.2619  -14.3399
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   10  18 1 #Down
            18   11  19 1
            19   14  20 1
            20   17  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1 #Up
            24   22  25 2
            25   25  26 1
            26   26  27 1
            27   26  28 1 #Down
            28   27  29 1
            29   27  30 1
            30    7  13 1
            31    9  10 1
            32   14  16 1
            33   19  21 1
///
ENTRY       C04417                      Compound
NAME        6-alpha-D-(1,4-alpha-D-Glucano)-glucan
FORMULA     C12H22O11(C6H10O5)n
DBLINKS     PubChem: 7049
ATOM        34
            1   C1y C    -0.8345    0.3138
            2   C1y C    -0.8345    1.1345
            3   O2a O    -1.4034   -0.1276
            4   C1y C    -0.1207   -0.1034
            5   O2x O    -0.1207    1.5379
            6   C1b C    -1.5379    1.5414
            7   C1y C    -2.6862   -0.8552
            8   C1y C     0.5793    0.3138
            9   O1a O    -0.1103   -1.0414
            10  C1y C     0.5793    1.1345
            11  O1a O    -1.5345    2.3552
            12  O2x O    -3.3897   -0.4517
            13  C1y C    -2.6862   -1.6759
            14  O1a O     1.2828   -0.0862
            15  O2a O     1.9483    1.9069
            16  C1y C    -4.1000   -0.8552
            17  C1y C    -3.3897   -2.0931
            18  O1a O    -1.9172   -2.0310
            19  C1b C     2.6138    1.3103
            20  C1y C    -4.1000   -1.6759
            21  C1b C    -4.8000   -0.4517
            22  O1a O    -3.3862   -2.9069
            23  C1y C     3.3172    0.9069
            24  O1a O    -4.8000   -2.0828
            25  O1a O    -4.7966    0.3621
            26  C1y C     3.3172    0.0862
            27  O2x O     4.0276    1.3103
            28  C1y C     4.0276   -0.3310
            29  O1a O     2.6103   -0.3207
            30  C1y C     4.7310    0.9069
            31  C1y C     4.7310    0.0862
            32  O1a O     4.0345   -1.2621
            33  O1a O     5.4345    1.4379
            34  O1a O     5.4759   -0.4034
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   23  19 1 #Up
            23   20  24 1 #Down
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1
            30   28  31 1
            31   28  32 1 #Up
            32   30  33 1 #Down
            33   31  34 1 #Down
            34    8  10 1
            35   17  20 1
            36   30  31 1
BRACKET     1    -2.1897   -0.9207   -2.1897   -0.0103
            1     1.1000    1.9897    1.1000    1.0897
            1  n
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  11  14
  REPEAT    1
///
ENTRY       C04418                      Compound
NAME        N-Acetyl-L-phenylalanyl-L-diiodotyrosine
FORMULA     C20H20I2N2O5
MASS        621.9462
DBLINKS     PubChem: 7050
            NIKKAJI: J207.953D
ATOM        29
            1   C8y C    21.8790  -17.3027
            2   C1b C    21.8790  -18.6839
            3   C8x C    20.6760  -16.6025
            4   C8x C    23.0819  -16.6088
            5   C1c C    20.5614  -19.1420
            6   C8y C    20.6760  -15.2148
            7   C8y C    23.0819  -15.2340
            8   N1b N    18.8175  -18.0792
            9   C6a C    20.5932  -20.5233
            10  C8y C    21.8853  -14.5402
            11  X   I    19.4857  -14.5147
            12  X   I    24.2848  -14.5402
            13  C5a C    17.6908  -17.2835
            14  O6a O    19.4985  -21.2044
            15  O6a O    21.8152  -20.9624
            16  O1a O    21.8790  -13.1464
            17  C1c C    16.3797  -17.7483
            18  O5a O    17.7100  -16.0296
            19  C1b C    15.3039  -16.8316
            20  N1b N    16.3797  -19.1293
            21  C8y C    14.1137  -17.5382
            22  C5a C    16.3860  -20.5105
            23  C8x C    14.1137  -18.9257
            24  C8x C    12.9234  -16.8316
            25  C1a C    15.1830  -21.2044
            26  O5a O    17.5889  -21.0579
            27  C8x C    12.9234  -19.6258
            28  C8x C    11.6949  -17.5382
            29  C8x C    11.6949  -18.9257
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   13  17 1
            17   13  18 2
            18   17  19 1
            19   17  20 1 #Up
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   22  26 2
            26   23  27 2
            27   24  28 1
            28   27  29 1
            29    7  10 2
            30   28  29 2
///
ENTRY       C04419                      Compound
NAME        Carboxybiotin-carboxyl-carrier protein
FORMULA     C18H26N5O6SR2
REACTION    R04385 R04386
PATHWAY     ko00061  Fatty acid biosynthesis
ENZYME      6.3.4.14        6.4.1.2
DBLINKS     PubChem: 7051
ATOM        32
            1   C1y C     1.0406   -7.1806
            2   C1y C    -0.3559   -7.1737
            3   C1y C     1.0372   -7.9841
            4   N1x N     1.0406   -6.3634
            5   C1x C    -0.3594   -7.9772
            6   N1y N    -0.3559   -6.3634
            7   S2x S     0.3337   -8.3841
            8   C1b C     1.7268   -8.3841
            9   C5x C     0.3441   -5.9634
            10  C1b C     2.4268   -7.9909
            11  O5x O     0.3303   -5.1530
            12  C1b C     3.1234   -8.3909
            13  C1b C     3.8234   -7.9944
            14  C5a C     4.5130   -8.3944
            15  N1b N     5.2130   -7.9909
            16  O5a O     4.5096   -9.2013
            17  C1b C     5.9061   -8.3841
            18  C1b C     6.6027   -7.9841
            19  C1b C     7.2992   -8.3806
            20  C1b C     7.9889   -7.9772
            21  C1c C     8.6855   -8.3772
            22  C5a C     9.3820   -7.9737
            23  N1b N     8.6820   -9.1841
            24  N1b N    10.0786   -8.3772
            25  O5a O     9.3751   -7.1703
            26  C5a C     9.3947   -9.5997
            27  R   R     9.3911  -10.4247
            28  O5a O    10.1110   -9.1903
            29  R   R    10.7937   -7.9657
            30  C6a C    -1.0695   -5.9493
            31  O6a O    -1.0676   -5.1243
            32  O7a O    -1.7848   -6.3603 #-
BOND        33
            1     3   7 1
            2     3   8 1 #Down
            3     4   9 1
            4     8  10 1
            5     9  11 2
            6    10  12 1
            7    12  13 1
            8    13  14 1
            9    14  15 1
            10   14  16 2
            11   15  17 1
            12   17  18 1
            13   18  19 1
            14   19  20 1
            15   20  21 1
            16   21  22 1
            17   21  23 1 #Up
            18   22  24 1
            19   22  25 2
            20    5   7 1
            21    6   9 1
            22   23  26 1
            23    1   2 1
            24   26  27 1
            25    1   3 1
            26   26  28 2
            27    1   4 1
            28   24  29 1
            29    6  30 1
            30    2   5 1
            31   30  31 2
            32    2   6 1
            33   30  32 1
///
ENTRY       C04420                      Compound
NAME        D-Fructofuranose 1,2':2,3'-dianhydride
FORMULA     C12H20O10
MASS        324.1056
DBLINKS     PubChem: 7052
            NIKKAJI: J1.909.482K
ATOM        22
            1   C1z C    19.5221  -17.0535
            2   O2x O    17.9339  -18.1185
            3   C1x C    18.5516  -16.0640
            4   O2x O    20.6628  -16.2278
            5   C1y C    19.9317  -18.3203
            6   C1y C    16.0496  -17.2299
            7   O2x O    17.7133  -16.4169
            8   C1y C    21.7594  -17.0219
            9   C1y C    21.3184  -18.3203
            10  O1a O    19.1252  -19.4357
            11  C1z C    16.4591  -15.9631
            12  C1y C    14.6631  -17.2299
            13  C1b C    23.0704  -16.6123
            14  O1a O    22.1123  -19.4421
            15  O2x O    15.3185  -15.1375
            16  C1b C    17.4298  -14.9736
            17  C1y C    14.2219  -15.9379
            18  O1a O    13.8689  -18.3517
            19  O1a O    23.8960  -17.7025
            20  O1a O    18.7092  -14.9926
            21  C1b C    12.9111  -15.5219
            22  O1a O    12.0853  -16.6123
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    6  12 1
            12    8  13 1 #Down
            13    9  14 1 #Up
            14   11  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 1
            19   16  20 1
            20   17  21 1 #Up
            21   21  22 1
            22   11   7 1 #Up
            23    8   9 1
            24   15  17 1
///
ENTRY       C04421                      Compound
NAME        N-Succinyl-LL-2,6-diaminoheptanedioate;
            N-Succinyl-LL-2,6-diaminopimelate;
            N-Succinyl-L-2,6-diaminoheptanedioate;
            N-Succinyl-L-2,6-diaminopimelate
FORMULA     C11H18N2O7
MASS        290.1114
REACTION    R02734 R04475
PATHWAY     ko00300  Lysine biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.6.1.17        3.5.1.18
DBLINKS     PubChem: 7053
            ChEBI: 17279
            KNApSAcK: C00007597
            3DMET: B01743
            NIKKAJI: J978.287G
ATOM        20
            1   C1c C     0.2138    0.2483
            2   N1b N     0.2138   -0.5793
            3   C1b C    -0.5000    0.6621
            4   C6a C     0.9310    0.6621
            5   C5a C     0.9310   -0.9966
            6   C1b C    -1.2207    0.2483
            7   O6a O     1.6517    0.2483
            8   O6a O     0.9310    1.4931
            9   C1b C     1.6517   -0.5793
            10  O5a O     0.9310   -1.8241
            11  C1b C    -1.9379    0.6621
            12  C1b C     2.3690   -0.9966
            13  C1c C    -2.6552    0.2483
            14  C6a C     3.0897   -0.5793
            15  C6a C    -3.3759    0.6621
            16  N1a N    -2.6552   -0.5793
            17  O6a O     3.8069   -0.9966
            18  O6a O     3.0897    0.2483
            19  O6a O    -4.0931    0.2483
            20  O6a O    -3.3759    1.4931
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 2
///
ENTRY       C04422                      Compound
NAME        N6-Alkylaminopurine-7-beta-D-glucoside
FORMULA     C11H14N5O5R
REACTION    R04071
ENZYME      2.4.1.118
DBLINKS     PubChem: 7054
            ChEBI: 15704
ATOM        22
            1   N5x N    24.6400  -20.0900
            2   C8y C    25.9700  -19.6700
            3   C8x C    23.8700  -19.0400
            4   C8y C    25.9700  -18.3400
            5   N5x N    27.1600  -20.3700
            6   N4y N    24.6400  -17.9200
            7   C8y C    27.0900  -17.6400
            8   C8x C    28.2800  -19.6700
            9   N5x N    28.2800  -18.2700
            10  N1b N    27.0900  -16.3100
            11  R   R    28.6300  -15.4000
            12  C1y C    23.5900  -16.9400
            13  O2x O    22.4000  -17.6400
            14  C1y C    21.1400  -16.9400
            15  C1y C    21.1400  -15.5400
            16  C1y C    22.4000  -14.8400
            17  C1y C    23.5900  -15.5400
            18  C1b C    19.9500  -17.7100
            19  O1a O    22.3300  -13.4400
            20  O1a O    24.7800  -14.7700
            21  O1a O    20.1600  -14.5600
            22  O1a O    19.9500  -19.1100
BOND        24
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     7  10 1
            10   10  11 1
            11    4   6 1
            12    8   9 1
            13   12   6 1 #Down
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   12  17 1
            20   14  18 1 #Down
            21   16  19 1 #Down
            22   17  20 1 #Up
            23   15  21 1 #Up
            24   18  22 1
///
ENTRY       C04423                      Compound
NAME        Nicotinamide hypoxanthine dinucleotide
FORMULA     C21H27N6O15P2
MASS        665.101
DBLINKS     PubChem: 7055
            PDB-CCD: NHD
ATOM        44
            1   N4y N     4.9586    0.5655
            2   C8y C     4.2069    0.8034
            3   C1y C     4.7586   -0.7552
            4   C8x C     5.4138    1.2138
            5   C8y C     4.2000    1.5931
            6   N5x N     3.5207    0.4000
            7   O2x O     4.1069   -0.2828
            8   C1y C     4.5207   -1.4931
            9   N5x N     4.9483    1.8345
            10  C8y C     3.5103    1.9897
            11  C8x C     2.8207    0.7862
            12  C1y C     3.4655   -0.7414
            13  C1y C     3.7172   -1.4931
            14  O1a O     4.9241   -2.1828
            15  N4x N     2.8207    1.5862
            16  O5x O     3.5069    2.7828
            17  C1b C     2.7241   -0.5069
            18  O1a O     3.2655   -2.1379
            19  O2b O     2.0862   -0.4793
            20  P1b P     1.2310   -0.4759
            21  O2c O     0.1655   -0.4793
            22  O1c O     1.2310   -1.3966
            23  O1c O     1.2345    0.4103
            24  P1b P    -0.8207   -0.4759
            25  O2b O    -1.6724   -0.4828
            26  O1c O    -0.8172   -1.3552
            27  O1c O    -0.8207    0.4103
            28  C1b C    -2.4966   -0.4724
            29  C1y C    -3.2345   -0.7310
            30  O2x O    -3.8897   -0.2897
            31  C1y C    -3.4414   -1.5345
            32  C1y C    -4.5276   -0.7862
            33  C1y C    -4.2621   -1.5517
            34  O1a O    -2.9724   -2.1138
            35  N5y N    -5.3069   -0.0241 #+
            36  O1a O    -4.7034   -2.1724
            37  C8x C    -4.7034    0.4207
            38  C8x C    -6.0862    0.3862
            39  C8y C    -4.7000    1.2172
            40  C8x C    -6.0759    1.1345
            41  C8x C    -5.4035    1.5690
            42  C5a C    -4.0379    1.6517
            43  N1a N    -4.0414    2.3552
            44  O5a O    -3.3310    1.3000
BOND        48
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   29  28 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1 #Up
            36   35  37 1
            37   35  38 2
            38   37  39 2
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   42  43 1
            43   42  44 2
            44    5   9 1
            45   11  15 1
            46   12  13 1
            47   32  33 1
            48   40  41 2
///
ENTRY       C04424                      Compound
NAME        S-(2-Methylpropanoyl)-dihydrolipoamide;
            S-(2-Methylpropionyl)-dihydrolipoamide
FORMULA     C12H23NO2S2
MASS        277.117
DBLINKS     PubChem: 7056
            ChEBI: 17577
            3DMET: B00710
            NIKKAJI: J2.751.122H
ATOM        17
            1   C1c C    20.2823  -15.1478
            2   S1a S    19.0861  -15.8513
            3   C1b C    21.4911  -15.8448
            4   C1b C    20.2823  -13.7598
            5   C1b C    22.6936  -15.1478
            6   C1b C    19.0798  -13.0625
            7   C1b C    23.8959  -15.8448
            8   S2a S    17.8773  -13.7598
            9   C1b C    25.1049  -15.1478
            10  C5a C    26.3072  -15.8448
            11  N1a N    27.5546  -14.9558
            12  O5a O    26.3072  -17.2393
            13  C5a C    16.6567  -13.0578
            14  C1c C    15.4341  -13.7661
            15  C1a C    14.2060  -13.0590
            16  C1a C    15.4366  -15.1895
            17  O5a O    16.6546  -11.6900
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   13  17 2
///
ENTRY       C04425                      Compound
NAME        S-Adenosyl-4-methylthio-2-oxobutanoate
FORMULA     C15H20N5O6S
MASS        398.1134
REACTION    R03231
ENZYME      2.6.1.62
DBLINKS     PubChem: 7057
            ChEBI: 8944
            NIKKAJI: J2.751.123F
ATOM        27
            1   N4y N     2.4828    0.3724
            2   C8y C     1.7069    0.6241
            3   C1y C     1.8276   -0.8517
            4   C8x C     2.9552    1.0241
            5   C8y C     1.7069    1.4345
            6   N5x N     1.0000    0.2103
            7   O2x O     1.1724   -0.3862
            8   C1y C     1.5793   -1.6276
            9   N5x N     2.4828    1.6897
            10  C8y C     1.0000    1.8414
            11  C8x C     0.3000    0.6241
            12  C1y C     0.5241   -0.8517
            13  C1y C     0.7655   -1.6276
            14  O1a O     2.1069   -2.2172
            15  N5x N     0.3000    1.4345
            16  N1a N     0.9966    2.6483
            17  C1b C    -0.2448   -0.6000
            18  O1a O     0.2897   -2.2793
            19  S0  S    -0.8414   -0.0724 #+
            20  C1b C    -1.5414   -0.4759
            21  C1a C    -0.8414    0.7310
            22  C1b C    -2.2414   -0.0724
            23  C5a C    -2.9414   -0.4759
            24  C6a C    -3.6414   -0.0724
            25  O5a O    -2.9414   -1.2862
            26  O6a O    -4.3379   -0.4793
            27  O6a O    -3.6379    0.7310
BOND        29
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   24  27 2
            27    5   9 1
            28   11  15 1
            29   12  13 1
///
ENTRY       C04426                      Compound
NAME        UDP-N-acetyl-D-galactosamine 4-sulfate
FORMULA     C17H27N3O20P2S
MASS        687.0384
REACTION    R04476
ENZYME      2.8.2.7
DBLINKS     PubChem: 7058
            ChEBI: 17550
            NIKKAJI: J2.751.130I
ATOM        43
            1   C1y C    21.7598  -27.8798
            2   C1y C    21.7598  -26.4961
            3   C1y C    20.5592  -28.5622
            4   N1b N    22.9476  -28.5622
            5   O2x O    20.5592  -25.8135
            6   O2b O    22.9476  -25.8135
            7   C1y C    19.3650  -27.8798
            8   O1a O    20.5592  -29.9334
            9   C5a C    22.9476  -29.9398
            10  C1y C    19.3650  -26.4961
            11  P1b P    24.3314  -25.8199
            12  O2a O    17.6297  -29.2622
            13  C1a C    24.1420  -30.6158
            14  O5a O    21.7598  -30.6222
            15  C1b C    18.1897  -25.8135
            16  O2c O    25.7026  -25.8199
            17  O1c O    24.3314  -24.4425
            18  O1c O    24.3314  -27.1912
            19  S4a S    17.6233  -30.6334
            20  O1a O    17.1344  -26.6982
            21  P1b P    27.0801  -25.8199
            22  O1d O    17.6297  -32.1437
            23  O1d O    16.2458  -30.6334
            24  O1d O    18.8365  -30.6651
            25  O2b O    28.4575  -25.8199
            26  O1c O    27.0801  -24.4425
            27  O1c O    27.0739  -27.1912
            28  C1b C    28.7483  -27.1659
            29  C1y C    30.0563  -27.5829
            30  O2x O    31.1558  -26.7867
            31  C1y C    30.4985  -28.8909
            32  C1y C    32.2805  -27.6082
            33  C1y C    31.8761  -28.8909
            34  O1a O    29.6961  -30.0092
            35  N4y N    33.3547  -25.3776
            36  O1a O    32.6847  -30.0092
            37  C8y C    32.1730  -24.6637
            38  C8x C    34.5678  -24.6637
            39  N4x N    32.1730  -23.2734
            40  O5x O    30.9788  -25.3461
            41  C8x C    34.5678  -23.2734
            42  C8y C    33.3609  -22.5910
            43  O5x O    33.3547  -21.2136
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   15  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 2
            23   19  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   29  28 1 #Up
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Down
            34   32  35 1 #Up
            35   33  36 1 #Down
            36   35  37 1
            37   35  38 1
            38   37  39 1
            39   37  40 2
            40   38  41 2
            41   39  42 1
            42   42  43 2
            43    7  10 1
            44   32  33 1
            45   41  42 1
///
ENTRY       C04427                      Compound
NAME        UDP-N-acetyl-beta-D-mannosaminouronate
FORMULA     C17H25N3O18P2
MASS        621.0608
REACTION    R04477
ENZYME      2.4.1.180
DBLINKS     PubChem: 7059
            ChEBI: 17783
            NIKKAJI: J2.751.131G
ATOM        40
            1   C1y C    23.9296  -14.3015
            2   N4y N    25.0016  -12.0691
            3   O2x O    22.8071  -13.4817
            4   C1y C    23.5260  -15.5816
            5   C8y C    23.8224  -11.3629
            6   C8x C    26.2124  -11.3629
            7   C1y C    21.7099  -14.2698
            8   C1y C    22.1513  -15.5816
            9   O1a O    24.3332  -16.6915
            10  N4x N    23.8224   -9.9754
            11  O5x O    22.6307  -12.0439
            12  C8x C    26.2124   -9.9754
            13  C1b C    20.4045  -13.8536
            14  O1a O    21.3505  -16.6977
            15  C8y C    25.0080   -9.2882
            16  O2b O    20.1145  -12.5168
            17  O5x O    25.0016   -7.9197
            18  P1b P    18.7398  -12.5104
            19  O2c O    17.3652  -12.5104
            20  O1c O    18.7398  -11.1422
            21  O1c O    18.7334  -13.8853
            22  P1b P    15.9967  -12.5104
            23  O2b O    14.6157  -12.5042
            24  O1c O    15.9967  -11.1422
            25  O1c O    15.9967  -13.8853
            26  C1y C    13.4301  -13.1916
            27  C1y C    13.4301  -14.5663
            28  O2x O    12.2321  -12.5042
            29  C1y C    12.2321  -15.2535
            30  N1b N    14.6157  -15.2535
            31  C1y C    11.0401  -13.1916
            32  C1y C    11.0401  -14.5663
            33  O1a O    12.2321  -16.6220
            34  C5a C    14.6157  -16.6220
            35  C6a C     9.8673  -12.5104
            36  O1a O     9.8673  -15.2535
            37  C1a C    15.8074  -17.3030
            38  O5a O    13.4301  -17.3094
            39  O6a O     8.8142  -13.3933
            40  O6a O     9.9366  -11.1231
BOND        42
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Up
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   35  40 2
            40    7   8 1
            41   12  15 1
            42   31  32 1
///
ENTRY       C04428                      Compound
NAME        alpha-D-Galactosyl-N-acetyllactosamine
FORMULA     C20H35NO16
MASS        545.1956
DBLINKS     PubChem: 7060
            NIKKAJI: J2.751.134A
ATOM        37
            1   C1y C    15.0996  -15.9670
            2   O2x O    16.2917  -15.2795
            3   C1b C    13.9267  -15.2795
            4   C1y C    15.0996  -17.3354
            5   C1y C    17.4899  -15.9670
            6   O2a O    12.8734  -16.1687
            7   C1y C    16.2917  -18.0165
            8   O1a O    13.9267  -18.0165
            9   O2a O    19.0414  -15.0902
            10  C1y C    17.4899  -17.3354
            11  C1y C    11.6877  -16.8562
            12  O1a O    16.2979  -19.3915
            13  C1b C    20.0947  -14.2073
            14  O1a O    18.6756  -18.0165
            15  O2x O    10.4832  -16.1687
            16  C1y C    11.6877  -18.2436
            17  C1y C    21.2677  -14.8884
            18  C1y C     9.2975  -16.8562
            19  C1y C    10.4832  -18.9436
            20  O1a O    12.8034  -18.9947
            21  C1y C    21.2677  -16.2570
            22  O2x O    22.4533  -14.2073
            23  C1y C     9.2975  -18.2436
            24  C1b C     8.1055  -16.1687
            25  O1a O    10.4769  -20.3122
            26  C1y C    22.4533  -16.9444
            27  O1a O    20.0756  -16.9444
            28  C1y C    23.6516  -14.8884
            29  O1a O     8.1055  -18.9247
            30  O1a O     8.1055  -14.8001
            31  C1y C    23.6516  -16.2570
            32  O1a O    22.4659  -18.3194
            33  O1a O    24.8435  -14.2073
            34  N1b N    25.4743  -17.0896
            35  C5a C    26.6599  -16.4021
            36  C1a C    27.8456  -17.0896
            37  O5a O    26.6536  -15.0272
BOND        39
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1
            10   11   6 1 #Down
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1 #Down
            14   11  15 1
            15   11  16 1
            16   17  13 1 #Up
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   21  27 1 #Down
            27   22  28 1
            28   23  29 1 #Up
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   28  33 1 #Up
            33   31  34 1 #Down
            34   34  35 1
            35   35  36 1
            36   35  37 2
            37    7  10 1
            38   19  23 1
            39   28  31 1
///
ENTRY       C04429                      Compound
NAME        beta-D-Glucosylpoly(ribitol phosphate)
FORMULA     (C11H21O12P)n
REMARK      Same as: G10559
REACTION    R02716
ENZYME      2.4.1.53
DBLINKS     PubChem: 7061
            ChEBI: 27863
ATOM        26
            1   C1y C    27.7821  -22.7421
            2   O2a O    28.4474  -23.9350
            3   O2x O    28.4420  -21.5208
            4   C1y C    26.4515  -22.7421
            5   C1c C    28.4420  -25.3227
            6   C1y C    27.7821  -20.3222
            7   C1y C    25.7753  -21.5264
            8   O1a O    25.2300  -23.6024
            9   C1b C    29.5818  -26.0280
            10  C1c C    27.2969  -26.0165
            11  C1y C    26.4515  -20.3279
            12  C1b C    28.4365  -19.1179
            13  O1a O    24.4555  -21.5264
            14  O2b O    30.7270  -25.3399
            15  C1c C    26.1571  -25.3113
            16  O1a O    27.4114  -27.2495
            17  O1a O    25.7916  -19.1179
            18  O1a O    29.6200  -19.1696
            19  P1b P    32.0468  -25.3342
            20  C1a C    25.0117  -25.9936
            21  O1a O    26.1789  -24.1013
            22  O1c O    33.3666  -25.3342
            23  O1c O    32.0740  -23.8947
            24  O1c O    32.0414  -26.7218
            25  Z   *    23.3975  -25.2768
            26  Z   *    35.9133  -26.0395
BOND        26
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Up
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1 #Down
            21   19  22 1
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   22  26 1
            26    7  11 1
BRACKET     1    24.2900  -26.3200   24.2900  -24.7800
            1    34.6500  -24.8500   34.6500  -26.3200
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24
  REPEAT    1
///
ENTRY       C04431                      Compound
NAME        cis-4-Carboxymethylenebut-2-en-4-olide;
            4-Carboxymethylenebut-2-en-4-olide
FORMULA     C6H4O4
MASS        140.011
REACTION    R03893 R04500 R05391
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
ENZYME      3.1.1.45        5.5.1.7
DBLINKS     CAS: 73237-79-3
            PubChem: 7062
            ChEBI: 18371
            3DMET: B00711
            NIKKAJI: J316.362H
ATOM        10
            1   C2y C    26.8836  -22.0690
            2   O7x O    28.0093  -21.2522
            3   C2x C    27.3081  -23.4070
            4   C2b C    25.5520  -21.6318
            5   C7x C    29.1477  -22.0690
            6   C2x C    28.7103  -23.4070
            7   O6a O    30.4728  -21.6318
            8   C6a C    24.3396  -22.3318
            9   O6a O    24.3396  -23.7318
            10  O6a O    23.1272  -21.6318
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     5   6 1
            8     4   8 1
            9     8   9 2
            10    8  10 1
///
ENTRY       C04432                      Compound
NAME        tRNA containing 6-isopentenyladenosine
FORMULA     C15H22N5O7P(C5H8O6PR)n(C5H8O6PR)n
COMMENT     Prenyl-tRNA
REACTION    R01122 R08077
PATHWAY     ko00908  Zeatin biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.75
DBLINKS     PubChem: 7063
ATOM        54
            1   C1y C    18.3400  -24.4300
            2   C1y C    19.7400  -24.4300
            3   C1y C    20.1600  -23.1000
            4   C1y C    19.0400  -22.2600
            5   O2x O    17.9200  -23.1000
            6   O2b O    20.7200  -25.4100
            7   C1b C    17.1500  -25.1300
            8   R   R    18.3400  -21.0700
            9   O2b O    15.7500  -25.1300
            10  P1b P    14.3500  -25.1300
            11  O1c O    14.3500  -26.5300
            12  O1c O    14.3500  -23.7300
            13  O1c O    12.9500  -25.1300
            14  C1y C    27.6500  -24.7100
            15  C1y C    29.0500  -24.7100
            16  C1y C    29.4700  -23.3800
            17  C1y C    28.3500  -22.5400
            18  O2x O    27.2300  -23.3800
            19  O2b O    29.8200  -25.5500
            20  C1b C    26.4600  -25.4100
            21  O2b O    25.0600  -25.4100
            22  P1b P    23.6600  -25.4100
            23  O1c O    23.6600  -26.8100
            24  O1c O    23.6600  -24.0100
            25  C1y C    36.3300  -24.8500
            26  C1y C    37.7300  -24.8500
            27  C1y C    38.1500  -23.5200
            28  C1y C    37.0300  -22.6800
            29  O2x O    35.9100  -23.5200
            30  O1a O    38.7100  -25.8300
            31  C1b C    35.1400  -25.5500
            32  R   R    36.3300  -21.4900
            33  O2b O    33.7400  -25.5500
            34  P1b P    32.3400  -25.5500
            35  O1c O    32.3400  -26.9500
            36  O1c O    32.3400  -24.1500
            37  C8y C    26.6000  -19.4600
            38  C8y C    26.6000  -20.8600
            39  N5x N    25.4100  -21.5600
            40  C8x C    24.1500  -20.8600
            41  N5x N    24.1500  -19.4600
            42  C8y C    25.4100  -18.7600
            43  N4y N    27.9300  -21.2800
            44  C8x C    28.7700  -20.1600
            45  N5x N    27.9300  -19.0400
            46  N1b N    25.4100  -17.3600
            47  O1a O    21.1499  -22.1101
            48  O1a O    30.2499  -22.2501
            49  O1a O    39.1399  -22.5301
            50  C1b C    26.6224  -16.6600
            51  C2b C    26.6224  -15.2600
            52  C2c C    27.8349  -14.5600
            53  C1a C    29.0473  -15.2600
            54  C1a C    27.8349  -13.1600
BOND        58
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   42  46 1
            50   17  43 1 #Up
            51    3  47 1 #Down
            52   16  48 1 #Down
            53   27  49 1 #Down
            54   46  50 1
            55   50  51 1
            56   51  52 2
            57   52  53 1
            58   52  54 1
BRACKET     1    14.0000  -27.7900   14.0000  -20.4400
            1    22.1200  -20.4400   22.1200  -27.7900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  48
  REPEAT    1
            2    31.9900  -28.2100   31.9900  -20.8600
            2    40.1100  -20.8600   40.1100  -28.2100
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  50
  REPEAT    2
///
ENTRY       C04433                      Compound
NAME        (E)-3,7-Dimethylocta-1,6-diene-3,8-diol
FORMULA     C10H18O2
MASS        170.1307
REACTION    R04366
ENZYME      1.14.99.28
DBLINKS     PubChem: 7064
            ChEBI: 15662
            NIKKAJI: J487.697K
ATOM        12
            1   C1d C    20.8383  -17.2442
            2   C1b C    19.6295  -17.9451
            3   C2b C    22.0535  -17.9451
            4   C1a C    20.8383  -15.9126
            5   O1a O    20.8446  -18.9260
            6   C1b C    18.4207  -17.2442
            7   C2a C    23.2623  -17.2442
            8   C2b C    17.2055  -17.9451
            9   C2c C    15.9967  -17.2442
            10  C1b C    14.7816  -17.9451
            11  C1a C    15.9967  -15.9126
            12  O1a O    13.5727  -17.2442
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 2
            7     6   8 1
            8     8   9 2
            9     9  10 1
            10    9  11 1
            11   10  12 1
///
ENTRY       C04434                      Compound
NAME        (E)-4-Oxobut-1-ene-1,2,4-tricarboxylate;
            4-Oxalomesaconate;
            4-Oxalmesaconic acid
FORMULA     C7H6O7
MASS        202.0114
REACTION    R04478 R07839
PATHWAY     ko00362  Benzoate degradation via hydroxylation
ENZYME      4.2.1.83        5.3.3.10
DBLINKS     CAS: 85179-60-8
            PubChem: 7065
            ChEBI: 15668
            3DMET: B00712
            NIKKAJI: J82.431C
ATOM        14
            1   C2c C    19.2127  -17.4157
            2   C1b C    18.0232  -16.7324
            3   C2b C    20.3896  -16.7262
            4   C6a C    19.2063  -19.1303
            5   C5a C    16.8274  -17.4157
            6   C6a C    20.3896  -15.3720
            7   O6a O    18.0106  -19.8136
            8   O6a O    20.4023  -19.8136
            9   C6a C    15.6379  -16.7324
            10  O5a O    16.8274  -18.7951
            11  O6a O    21.5727  -14.6634
            12  O6a O    19.1812  -14.7078
            13  O6a O    15.6443  -15.3531
            14  O6a O    14.4484  -17.4221
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13    9  14 2
///
ENTRY       C04435                      Compound
NAME        (Z)-2-Methyl-5-isopropylhexa-2,5-dienal;
            cis-2-Methyl-5-isopropylhexa-2,5-dienal
FORMULA     C10H16O
MASS        152.1201
REMARK
REACTION    R04040 R06407
PATHWAY     ko00903  Limonene and pinene degradation
ENZYME      1.2.1.-         5.5.1.10
DBLINKS     CAS: 112164-19-9
            PubChem: 7066
            ChEBI: 17546
            LIPIDMAPS: LMPR0102020001
            3DMET: B00713
            NIKKAJI: J1.871.103F
ATOM        11
            1   C1b C     8.1684   -5.9008
            2   C2b C     7.4458   -6.3113
            3   C2c C     8.8832   -6.3254
            4   C2c C     6.7308   -5.8867
            5   C1c C     8.8751   -7.1528
            6   C2a C     9.6023   -5.9191
            7   C4a C     6.7390   -5.0558
            8   C1a C     6.0119   -6.2930
            9   C1a C     8.1520   -7.5632
            10  C1a C     9.5859   -7.5774
            11  O4a O     6.0248   -4.6347
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 2
///
ENTRY       C04437                      Compound
NAME        1-(5-Phosphoribosyl)imidazole-4-acetate
FORMULA     C10H15N2O9P
MASS        338.0515
REACTION    R04068 R04479
PATHWAY     ko00340  Histidine metabolism
ENZYME      6.3.4.8
DBLINKS     PubChem: 7068
            ChEBI: 16805
            3DMET: B01744
            NIKKAJI: J2.098.321C
ATOM        22
            1   C1y C    18.6140  -19.0905
            2   N4y N    19.7853  -17.0223
            3   O2x O    17.5376  -18.3203
            4   C1y C    18.2024  -20.3516
            5   C8x C    20.9249  -16.3523
            6   C8x C    18.6457  -16.3523
            7   C1y C    16.4772  -19.0905
            8   C1y C    16.8728  -20.3516
            9   O1a O    18.9832  -21.4226
            10  C8y C    20.9249  -15.0280
            11  N5x N    18.6404  -15.0332
            12  C1b C    15.2162  -18.6737
            13  O1a O    16.0972  -21.4173
            14  C1b C    21.8166  -14.1311
            15  O2b O    14.9471  -17.3758
            16  C6a C    23.0775  -14.1311
            17  P1b P    13.6175  -17.3758
            18  O6a O    23.7107  -15.2231
            19  O6a O    23.7107  -13.0390
            20  O1c O    12.2986  -17.3758
            21  O1c O    13.6175  -16.0568
            22  O1c O    13.6823  -18.7002
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   17  22 2
            22    7   8 1
            23   10  11 1
///
ENTRY       C04438                      Compound
NAME        1-Acyl-sn-glycero-3-phosphoethanolamine;
            L-2-Lysophosphatidylethanolamine
FORMULA     C6H13NO7PR
REMARK
REACTION    R02053 R03416 R04480
PATHWAY     ko00564  Glycerophospholipid metabolism
ENZYME      2.3.1.23        3.1.1.4         3.1.1.5
DBLINKS     PubChem: 7069
            LIPIDMAPS: LMGP02050000
ATOM        16
            1   P1b P    34.5446  -22.2327
            2   O2b O    33.1534  -22.2393
            3   O2b O    35.9487  -22.2327
            4   O1c O    34.5446  -20.8350
            5   O1c O    34.5446  -23.6368
            6   C1b C    31.9425  -21.5435
            7   C1b C    36.6508  -23.4436
            8   C1c C    31.9425  -20.1394
            9   C1b C    38.0485  -23.4436
            10  C1b C    30.7252  -19.4375
            11  O1a O    33.1534  -19.4375
            12  N1a N    38.7504  -24.6609
            13  O7a O    30.7252  -18.0398
            14  C7a C    29.5143  -17.3377
            15  O6a O    28.3034  -18.0398
            16  R   R    29.5207  -15.9400
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
///
ENTRY       C04441                      Compound
NAME        Peptide 2-(3-carboxy-3-aminopropyl)-L-histidine;
            2-(3-Carboxy-3-aminopropyl)-L-histidine;
            EF-2 2-(3-carboxy-3-aminopropyl)-L-histidine;
            Elongation factor 2 2-(3-carboxy-3-aminopropyl)-L-histidine
FORMULA     C11H15N5O4R2
COMMENT     precursor of Diphthamide [CPD:C02872]
            modified histidine residue of elongation factor 2(EF-2)
REACTION    R04481
ENZYME      2.1.1.98
DBLINKS     PubChem: 7070
            ChEBI: 17144
ATOM        22
            1   C8y C    25.5007  -20.7230
            2   C1b C    24.3084  -20.0390
            3   C8x C    25.5007  -21.9736
            4   N5x N    27.6748  -20.7230
            5   C1c C    23.1102  -20.7230
            6   N4x N    26.5819  -22.5991
            7   C8y C    27.6748  -21.9736
            8   C5a C    21.9238  -20.0390
            9   N1b N    23.1102  -22.1023
            10  N1b N    20.7256  -20.7230
            11  O5a O    21.9238  -18.6540
            12  C1b C    28.8626  -22.6645
            13  C1b C    30.0660  -21.9643
            14  C1c C    31.2736  -22.6563
            15  C6a C    32.4813  -21.9572
            16  N1a N    31.2767  -24.0547
            17  O6a O    33.6931  -22.6550
            18  O6a O    32.4796  -20.5589
            19  C5a C    21.8824  -22.8110
            20  O5a O    20.6700  -22.1110
            21  R   R    21.8824  -24.2110
            22  R   R    19.5132  -20.0230
BOND        22
            1     5   8 1
            2     5   9 1 #Down
            3     8  10 1
            4     8  11 2
            5     6   7 1
            6     7  12 1
            7     1   2 1
            8    12  13 1
            9     1   3 2
            10   13  14 1
            11    1   4 1
            12   14  15 1
            13    2   5 1
            14   14  16 1 #Up
            15    3   6 1
            16   15  17 1
            17    4   7 2
            18   15  18 2
            19    9  19 1
            20   19  20 2
            21   19  21 1
            22   10  22 1
///
ENTRY       C04442                      Compound
NAME        2-Dehydro-3-deoxy-6-phospho-D-gluconate;
            6-Phospho-2-dehydro-3-deoxy-D-gluconate;
            2-Keto-3-deoxy-6-phosphogluconate;
            2-Dehydro-3-deoxy-D-gluconate 6-phosphate
FORMULA     C6H11O9P
MASS        258.0141
REACTION    R01541 R02036 R05605
PATHWAY     ko00030  Pentose phosphate pathway
            ko00040  Pentose and glucuronate interconversions
            ko01100  Metabolic pathways
ENZYME      2.7.1.45        4.1.2.14        4.1.2.-         4.2.1.12
DBLINKS     PubChem: 7071
            ChEBI: 15925
            KNApSAcK: C00019434
            3DMET: B04941
            NIKKAJI: J40.082C
ATOM        16
            1   P1b P    13.4503  -14.2451
            2   O2b O    14.8364  -14.2451
            3   O1c O    12.0709  -14.2451
            4   O1c O    13.4503  -12.8655
            5   O1c O    13.4503  -15.6310
            6   C1b C    16.0315  -13.5583
            7   C1c C    16.0315  -12.1724
            8   C1c C    16.0315  -10.7928
            9   O1a O    17.4176  -12.1724
            10  C1b C    15.4277   -9.4069
            11  O1a O    17.4176  -10.7928
            12  C5a C    16.0315   -8.0272
            13  C6a C    16.0315   -6.6413
            14  O5a O    17.4176   -8.0272
            15  O6a O    17.2268   -5.9483
            16  O6a O    14.8364   -5.9483
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
///
ENTRY       C04443                      Compound
NAME        3',4',5,7-Tetrahydroxy-3-methoxyflavone;
            3-Methoxy-5,7,3',4'-tetrahydroxyflavone;
            3-O-Methylquercetin
FORMULA     C16H12O7
MASS        316.0583
REMARK
REACTION    R02157 R05323
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.1.1.76        2.1.1.82
DBLINKS     PubChem: 7072
            ChEBI: 16860
            KNApSAcK: C00004632
            3DMET: B00714
            NIKKAJI: J876A
ATOM        23
            1   C8y C    24.5859  -16.5604
            2   C8x C    24.5859  -17.9609
            3   C8y C    25.8018  -18.6612
            4   C8x C    25.8018  -15.8601
            5   C8y C    27.0105  -16.5604
            6   C8y C    27.0045  -17.9609
            7   C8y C    28.2144  -18.6664
            8   C8y C    29.5002  -17.9713
            9   C8y C    29.4364  -16.5707
            10  O2x O    28.2265  -15.8654
            11  C8y C    30.6522  -15.8757
            12  C8x C    31.8584  -16.5845
            13  C8y C    33.1442  -15.8893
            14  C8y C    33.0803  -14.4888
            15  C8x C    31.8704  -13.7834
            16  C8x C    30.6544  -14.4784
            17  O1a O    34.2961  -13.7938
            18  O2a O    30.6401  -18.6768
            19  O5x O    28.2085  -20.0670
            20  O1a O    25.8051  -20.0617
            21  O1a O    23.3735  -15.8596
            22  O1a O    34.2841  -16.5948
            23  C1a C    30.6267  -20.0760
BOND        25
            1     9  11 1
            2     1   2 2
            3     2   3 1
            4     3   6 2
            5     5   4 2
            6     4   1 1
            7    11  12 2
            8    12  13 1
            9    13  14 2
            10   14  15 1
            11   15  16 2
            12   16  11 1
            13    5   6 1
            14   14  17 1
            15    6   7 1
            16    8  18 1
            17    7   8 1
            18    7  19 2
            19    8   9 2
            20    3  20 1
            21    9  10 1
            22    1  21 1
            23   10   5 1
            24   13  22 1
            25   18  23 1
///
ENTRY       C04444                      Compound
NAME        3',5-Dihydroxy-3,4',7-trimethoxyflavone;
            3,7,4'-Tri-O-methylquercetin
FORMULA     C18H16O7
MASS        344.0896
REMARK
REACTION    R03456
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.1.1.83
DBLINKS     PubChem: 7073
            ChEBI: 27825
            KNApSAcK: C00004647
            3DMET: B00715
            NIKKAJI: J11.536C
ATOM        25
            1   C8y C    24.6256  -16.5632
            2   C8x C    24.6256  -17.9637
            3   C8y C    25.8414  -18.6640
            4   C8x C    25.8414  -15.8630
            5   C8y C    27.0500  -16.5632
            6   C8y C    27.0439  -17.9637
            7   C8y C    28.2538  -18.6693
            8   C8y C    29.4698  -17.9741
            9   C8y C    29.4757  -16.5736
            10  O2x O    28.2658  -15.8683
            11  C8y C    30.6915  -15.8786
            12  C8x C    31.8976  -16.5874
            13  C8y C    33.1136  -15.8922
            14  C8y C    33.1195  -14.4917
            15  C8x C    31.9097  -13.7864
            16  C8x C    30.6939  -14.4813
            17  O2a O    34.3353  -13.7967
            18  O2a O    30.6796  -18.6796
            19  O5x O    28.2478  -20.0698
            20  O1a O    25.8446  -20.0645
            21  O2a O    23.4130  -15.8625
            22  O1a O    34.3235  -16.5977
            23  C1a C    22.1997  -16.5621
            24  C1a C    35.5452  -14.5021
            25  C1a C    30.6660  -20.0788
BOND        27
            1     2   3 1
            2     3   6 2
            3     5   4 2
            4     4   1 1
            5    11  12 2
            6    12  13 1
            7    13  14 2
            8    14  15 1
            9    15  16 2
            10   16  11 1
            11    5   6 1
            12   14  17 1
            13    6   7 1
            14    8  18 1
            15    7   8 1
            16    7  19 2
            17    8   9 2
            18    3  20 1
            19    9  10 1
            20    1  21 1
            21   10   5 1
            22   13  22 1
            23   21  23 1
            24    9  11 1
            25   17  24 1
            26    1   2 2
            27   18  25 1
///
ENTRY       C04445                      Compound
NAME        3,4-Dehydrothiomorpholine-3-carboxylate
FORMULA     C5H7NO2S
MASS        145.0197
REACTION    R04339 R04340
ENZYME      1.5.1.25
DBLINKS     PubChem: 7074
            ChEBI: 27626
            3DMET: B00716
            NIKKAJI: J2.041.005A
ATOM        9
            1   C2y C    18.0553  -17.2400
            2   C1x C    18.0553  -15.8319
            3   N2x N    16.8328  -17.9505
            4   C6a C    19.2649  -17.9312
            5   S2x S    16.8328  -15.1342
            6   C1x C    15.6294  -17.2400
            7   O6a O    19.2586  -19.3265
            8   O6a O    20.4618  -17.2337
            9   C1x C    15.6294  -15.8319
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 1
///
ENTRY       C04446                      Compound
NAME        3-(3,4-Dihydroxypyridin-1-yl)-L-alanine
FORMULA     C8H11N2O4
MASS        199.0719
REACTION    R04091
ENZYME      2.5.1.52
DBLINKS     PubChem: 7075
            ChEBI: 17993
            NIKKAJI: J2.751.149J
ATOM        14
            1   C8y C    32.3386  -23.6829
            2   C8y C    31.1142  -24.3945
            3   C8x C    32.3386  -22.2726
            4   O1a O    33.5438  -24.3754
            5   C8x C    29.9024  -23.6829
            6   O1a O    31.1077  -25.7857
            7   N5y N    31.1142  -21.5739 #+
            8   C8x C    29.9024  -22.2726
            9   C1b C    31.1142  -20.1828
            10  C1c C    29.9731  -19.3365
            11  C6a C    29.9666  -17.9262
            12  N1a N    28.6909  -19.8045
            13  O6a O    28.8255  -17.1250
            14  O6a O    31.2744  -17.4646
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
            14    7   8 2
///
ENTRY       C04447                      Compound
NAME        3-Carboxy-4-methoxy-N-methyl-2-pyridone
FORMULA     C8H9NO4
MASS        183.0532
REACTION    R03593
ENZYME      3.5.5.2
DBLINKS     PubChem: 7076
            ChEBI: 17693
            3DMET: B00717
            NIKKAJI: J2.751.150C
ATOM        13
            1   C8y C    18.0445  -16.8432
            2   C8y C    16.8200  -16.1446
            3   C8y C    18.0445  -18.2538
            4   C6a C    19.2495  -16.1381
            5   C8x C    15.6148  -16.8432
            6   O2a O    16.8200  -14.7471
            7   N4y N    16.8200  -18.9652
            8   O5x O    19.2560  -18.9461
            9   O6a O    20.4548  -16.8369
            10  O6a O    19.2432  -14.7471
            11  C8x C    15.6148  -18.2538
            12  C1a C    15.6082  -14.0545
            13  C1a C    16.8200  -20.3564
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  11 1
///
ENTRY       C04448                      Compound
NAME        3-Hydroxymethyl ceph-3-em-4-carboxylate
FORMULA     C9H8N2O5SR2
REACTION    R04281
ENZYME      2.1.3.7
DBLINKS     PubChem: 7077
            ChEBI: 47879
ATOM        19
            1   N1y N     4.3792  -12.1583
            2   C1y C     4.3861  -11.3370
            3   C5x C     3.5578  -12.1652
            4   C2y C     5.0937  -12.5797
            5   C1z C     3.5578  -11.3370
            6   S2x S     5.1041  -10.9301
            7   O5x O     2.9709  -12.7522
            8   C2y C     5.8116  -12.1686
            9   C6a C     5.0903  -13.4081
            10  N1b N     2.9675  -10.7466
            11  C1x C     5.8151  -11.3439
            12  O6a O     4.3689  -13.8184
            13  O6a O     5.8047  -13.8219
            14  C5a C     2.1667  -10.9645
            15  R   R     1.5839  -10.3776
            16  O5a O     1.9529  -11.7652
            17  R   R     3.5500  -10.5042
            18  C1b C     6.5282  -12.5888
            19  O1a O     7.2489  -12.1756
BOND        20
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 2
            5     4   8 2
            6     4   9 1
            7     5  10 1
            8     6  11 1
            9     9  12 1
            10    9  13 2
            11   10  14 1
            12   14  15 1
            13   14  16 2
            14    3   5 1
            15    8  11 1
            16    5  17 1 #Down
            17    1   2 1
            18    8  18 1
            19    1   3 1
            20   18  19 1
///
ENTRY       C04451                      Compound
NAME        4-Carboxy-2-hydroxyhexa-2,4-dienedioate
FORMULA     C7H6O7
MASS        202.0114
REACTION    R03550 R04277 R04482 R07839
PATHWAY     ko00362  Benzoate degradation via hydroxylation
ENZYME      1.13.11.8       3.1.1.57        5.3.3.10
DBLINKS     PubChem: 7078
            ChEBI: 16321
            3DMET: B00718
            NIKKAJI: J2.751.151A
ATOM        14
            1   C2c C    17.3823  -17.1830
            2   C2b C    18.5912  -17.8738
            3   C2b C    16.1797  -17.8738
            4   C6a C    17.3823  -15.7186
            5   C2c C    19.7938  -17.1830
            6   C6a C    14.9773  -17.1830
            7   O6a O    18.5212  -14.9578
            8   O6a O    16.2497  -14.9578
            9   C6a C    20.9964  -17.8738
            10  O1a O    19.7938  -15.8586
            11  O6a O    14.9773  -15.8586
            12  O6a O    13.7683  -17.8738
            13  O6a O    21.0348  -19.3834
            14  O6a O    22.2052  -17.1767
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13    9  14 2
///
ENTRY       C04452                      Compound
NAME        4-Nitrophenol-alpha-D-galactopyranoside
FORMULA     C12H15NO8
MASS        301.0798
DBLINKS     PubChem: 7079
            PDB-CCD: 147
            NIKKAJI: J208.796K
ATOM        21
            1   C1y C    16.7493  -15.8208
            2   C1y C    16.7493  -17.2241
            3   O2x O    15.5265  -15.1257
            4   O2a O    17.9659  -15.1257
            5   C1y C    15.5265  -17.9255
            6   O1a O    17.9659  -17.9255
            7   C1y C    14.3165  -15.8208
            8   C8y C    19.1758  -15.8274
            9   C1y C    14.3165  -17.2241
            10  O1a O    15.5265  -19.3223
            11  C1b C    13.1129  -15.1257
            12  C8x C    19.1758  -17.2304
            13  C8x C    20.3795  -15.1323
            14  O1a O    13.1129  -17.9255
            15  O1a O    12.0445  -16.0269
            16  C8x C    20.3795  -17.9384
            17  C8x C    21.5960  -15.8274
            18  C8y C    21.5960  -17.2304
            19  N2b N    22.8060  -17.9255 #+
            20  O3a O    24.3659  -17.0204
            21  O3a O    22.8124  -19.5451 #-
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Up
            14   11  15 1
            15   12  16 2
            16   13  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21    7   9 1
            22   17  18 2
///
ENTRY       C04453                      Compound
NAME        4alpha-Methyl-5alpha-cholest-7-en-3-one
FORMULA     C28H46O
MASS        398.3549
REMARK
REACTION    R04483 R05691 R07149
ENZYME      1.1.1.170       1.1.1.270
DBLINKS     PubChem: 7080
            ChEBI: 16495
            3DMET: B01745
            NIKKAJI: J2.751.152J
ATOM        29
            1   C2y C    17.5524  -18.2739
            2   C1y C    16.2823  -17.5863
            3   C1y C    18.7588  -17.5738
            4   C2x C    17.5649  -19.6617
            5   C1z C    15.1645  -18.2865
            6   C1x C    16.3398  -16.1922
            7   C1z C    18.7652  -16.1797
            8   C1x C    21.1719  -17.5802
            9   C1x C    16.3646  -20.3495
            10  C1y C    15.1645  -19.6555
            11  C1x C    13.9705  -17.6052
            12  C1a C    14.9643  -17.0363
            13  C1x C    17.5462  -15.4921
            14  C1y C    19.9716  -15.4796
            15  C1a C    18.6513  -14.7483
            16  C1x C    21.1781  -16.1861
            17  C1y C    13.9705  -20.3556
            18  C1x C    12.7889  -18.2865
            19  C1c C    19.9780  -14.1232
            20  C5x C    12.7889  -19.6555
            21  C1a C    14.0280  -21.7122
            22  C1b C    21.1594  -13.4479
            23  C1a C    18.8027  -13.4418
            24  O5x O    11.6138  -20.3306
            25  C1b C    22.3347  -14.1294
            26  C1b C    22.3347  -15.4860
            27  C1c C    23.6911  -15.4860
            28  C1a C    24.3725  -14.3107
            29  C1a C    24.3725  -16.6674
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   19  22 1
            22   19  23 1
            23   20  24 2
            24   22  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    7  13 1
            30    9  10 1
            31   14  16 1
            32   18  20 1
///
ENTRY       C04454                      Compound
NAME        5-Amino-6-(5'-phosphoribitylamino)uracil;
            5-Amino-2,6-dioxy-4-(5'-phosphoribitylamino)pyrimidine;
            5-Amino-6-(5-phosphoribitylamino)uracil
FORMULA     C9H17N4O9P
MASS        356.0733
REACTION    R03458 R07280
PATHWAY     ko00740  Riboflavin metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.193       3.1.3.-
DBLINKS     PubChem: 7081
            ChEBI: 18247
            3DMET: B04942
            NIKKAJI: J1.722.458A
ATOM        23
            1   P1b P    -2.0448   -2.6552
            2   O2b O    -1.2966   -2.6586
            3   O1c O    -2.7966   -2.6552
            4   O1c O    -2.0448   -1.9035
            5   O1c O    -2.0483   -3.4034
            6   C1b C    -0.6448   -2.2828
            7   C1c C    -0.6448   -1.5345
            8   C1c C    -0.6448   -0.7828
            9   O1a O     0.1034   -1.5345
            10  C1c C    -0.6448   -0.0345
            11  O1a O     0.1034   -0.7828
            12  C1b C    -0.6448    0.7172
            13  O1a O     0.1034   -0.0345
            14  N1b N     0.0034    1.0931
            15  C8y C     0.8069    1.5035
            16  C8y C     0.8069    2.2621
            17  N4x N     1.4586    1.1207
            18  C8y C     1.4586    2.6379
            19  N1a N     0.1586    2.6379
            20  C8y C     2.1172    1.5035
            21  N4x N     2.1172    2.2621
            22  O5x O     1.4552    3.3862
            23  O5x O     2.7655    1.1310
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   20  23 2
            23   20  21 1
///
ENTRY       C04456                      Compound
NAME        6-Phospho-5-dehydro-2-deoxy-D-gluconate;
            5-Dehydro-2-deoxy-D-gluconate 6-phosphate
FORMULA     C6H11O9P
MASS        258.0141
REACTION    R04351
ENZYME      2.7.1.92
DBLINKS     PubChem: 7082
            ChEBI: 16925
            NIKKAJI: J2.751.153H
ATOM        16
            1   C1c C    19.3245  -17.2758
            2   C5a C    19.3245  -18.6658
            3   C1c C    19.3245  -15.9371
            4   O1a O    20.7145  -17.2758
            5   C1b C    19.3245  -20.0620
            6   O5a O    20.7145  -18.6658
            7   C1b C    19.7089  -14.4896
            8   O1a O    17.9283  -15.9371
            9   O2b O    18.1140  -20.7603
            10  C6a C    19.3245  -13.0933
            11  P1b P    16.7241  -20.7603
            12  O6a O    20.5288  -12.4015
            13  O6a O    18.1140  -12.4015
            14  O1c O    15.3278  -20.7603
            15  O1c O    16.7241  -19.3640
            16  O1c O    16.7177  -22.1502
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 1
            15   11  16 2
///
ENTRY       C04457                      Compound
NAME        D-Alanyl-alanyl-poly(glycerolphosphate)
FORMULA     H2O(C9H17N2O7P)n
REACTION    R04369
PATHWAY     ko00473  D-Alanine metabolism
ENZYME      6.3.2.16
DBLINKS     PubChem: 7083
            ChEBI: 15798
ATOM        20
            1   O1a O    19.3200  -20.1600
            2   C1b C    20.5324  -20.8600
            3   C1c C    21.7449  -20.1600
            4   C1b C    22.9573  -20.8600
            5   O2b O    24.1697  -20.1600
            6   O7a O    21.7449  -18.7600
            7   P1b P    25.5697  -20.1600
            8   O1c O    25.5697  -21.5600
            9   O1c O    25.5697  -18.7600
            10  O1c O    27.4597  -20.1600
            11  C7a C    22.9573  -18.0600
            12  O6a O    24.1697  -18.7600
            13  C1c C    22.9573  -16.6600
            14  C1a C    21.7449  -15.9600
            15  N1b N    24.1697  -15.9600
            16  C5a C    24.1697  -14.5600
            17  C1c C    22.9573  -13.8600
            18  O5a O    25.3821  -13.8600
            19  N1a N    22.9573  -12.4600
            20  C1a C    21.7448  -14.5600
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1 #Down
            6     5   7 1
            7     7   8 2
            8     7   9 1
            9     7  10 1
            10    6  11 1
            11   11  12 2
            12   11  13 1
            13   13  14 1
            14   13  15 1 #Up
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 1 #Up
            19   17  20 1
BRACKET     1    18.9000  -23.9400   18.9000  -17.3600
            1    26.4600  -17.3600   26.4600  -23.9400
            1  n
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  12  13  14  15  16  17  18
            1   19  20  21
  REPEAT    1
///
ENTRY       C04458                      Compound
NAME        Dihydrostreptomycin 6,3''-bis-phosphate
FORMULA     C21H43N7O18P2
MASS        743.214
DBLINKS     PubChem: 7084
            ChEBI: 28333
            NIKKAJI: J2.751.154F
ATOM        48
            1   C1y C    22.8863  -23.2887
            2   C1y C    23.2908  -22.0302
            3   O2a O    24.8063  -25.6711
            4   C1z C    21.5634  -23.2887
            5   O2a O    24.5109  -20.9770
            6   O2x O    22.2184  -21.2660
            7   C1y C    24.0357  -27.8543
            8   C1y C    21.1653  -22.0302
            9   C1b C    20.2599  -23.8154
            10  O1a O    21.2038  -24.5537
            11  C1y C    24.5173  -19.6734
            12  C1y C    24.7100  -28.9974
            13  O2x O    22.7128  -27.8737
            14  C1a C    19.9194  -21.6192
            15  O1a O    19.2260  -23.0062
            16  C1y C    23.3808  -19.0056
            17  C1y C    25.6668  -19.0056
            18  C1y C    24.0549  -30.1598
            19  N1b N    26.4886  -28.7728
            20  C1y C    22.0644  -29.0167
            21  C1y C    23.3808  -17.6764
            22  N1b N    21.6488  -19.7185
            23  C1y C    25.6668  -17.6764
            24  O1a O    26.8033  -19.6542
            25  C1y C    22.7385  -30.1598
            26  O2b O    24.7229  -31.2899
            27  C1a C    27.8501  -27.7709
            28  C1b C    20.7543  -29.0296
            29  C1y C    24.5173  -17.0214
            30  O1a O    22.4303  -16.6298
            31  C2c C    20.5186  -19.0570
            32  O2b O    27.5380  -17.1242
            33  O1a O    22.0901  -31.2963
            34  P1b P    26.0327  -31.2899
            35  O1a O    20.0094  -28.0985
            36  N1b N    24.5109  -15.7115
            37  N1a N    20.5251  -17.7471
            38  N2a N    19.3821  -19.7056
            39  P1b P    28.8479  -17.1242
            40  O1c O    27.3428  -31.2899
            41  O1c O    26.0327  -29.9735
            42  O1c O    26.0327  -32.5998
            43  C2c C    25.6475  -15.0501
            44  O1c O    30.1580  -17.1242
            45  O1c O    28.8544  -15.8721
            46  O1c O    28.8479  -18.4341
            47  N1a N    26.5337  -15.6022
            48  N2a N    25.6411  -13.7400
BOND        50
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     4  10 1
            10   11   5 1 #Down
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14    9  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 1 #Down
            28   21  29 1
            29   21  30 1 #Down
            30   22  31 1
            31   23  32 1 #Down
            32   25  33 1 #Up
            33   26  34 1
            34   28  35 1
            35   29  36 1 #Up
            36   31  37 1
            37   31  38 2
            38   32  39 1
            39   34  40 1
            40   34  41 1
            41   34  42 2
            42   36  43 1
            43   39  44 1
            44   39  45 1
            45   39  46 2
            46   43  47 1
            47   43  48 2
            48    6   8 1
            49   20  25 1
            50   23  29 1
///
ENTRY       C04459                      Compound
NAME        Glucuronoxylan 4-O-methyl-D-glucuronate;
            4-O-Methylglucuronoxylan
FORMULA     (C22H34O18)n
REMARK      Same as: G11623
REACTION    R04332
ENZYME      2.1.1.112
DBLINKS     PubChem: 7085
ATOM        42
            1   C1x C    30.2400  -17.0800
            2   C1y C    30.2400  -18.4800
            3   C1y C    31.4524  -19.1800
            4   C1y C    32.6649  -18.4800
            5   C1y C    32.6649  -17.0800
            6   O2x O    31.4524  -16.3800
            7   O1a O    33.8960  -16.3690
            8   O1a O    31.4524  -20.5800
            9   O2a O    29.0276  -19.1800
            10  O1a O    33.8773  -19.1800
            11  C1y C    27.8151  -19.8800
            12  O2x O    26.5840  -19.1690
            13  C1x C    25.3715  -19.8688
            14  C1y C    25.3713  -21.2688
            15  C1y C    26.6024  -21.9798
            16  C1y C    27.8149  -21.2800
            17  O2a O    29.0274  -21.9800
            18  O2a O    24.1588  -21.9688
            19  O1a O    26.6024  -23.3798
            20  C1y C    22.9464  -22.6688
            21  O2x O    21.7490  -21.9775
            22  C1x C    20.5366  -22.6776
            23  C1x C    20.5366  -24.0776
            24  C1y C    21.7340  -24.7688
            25  C1y C    22.9464  -24.0688
            26  O1a O    24.1589  -24.7688
            27  Z   *    17.5742  -25.3376
            28  O1a O    21.7340  -26.1688
            29  Z   *    36.7660  -16.4390
            30  C1y C    29.0274  -23.3800
            31  O2x O    27.8320  -24.0703
            32  C1y C    27.8322  -25.4703
            33  C1y C    29.0447  -26.1702
            34  C1y C    30.2401  -25.4799
            35  C1y C    30.2399  -24.0799
            36  O1a O    31.4524  -23.3799
            37  O2a O    29.0447  -27.5702
            38  O1a O    31.4525  -26.1799
            39  C6a C    26.6198  -26.1703
            40  O6a O    25.4073  -25.4703
            41  O6a O    26.6198  -27.5703
            42  C1a C    30.2571  -28.2702
BOND        45
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Up
            8     3   8 1 #Up
            9     2   9 1 #Down
            10    4  10 1 #Down
            11   11   9 1 #Up
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   16  17 1 #Down
            19   14  18 1 #Down
            20   15  19 1 #Up
            21   20  18 1 #Up
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   20  25 1
            28   25  26 1 #Down
            29   23  27 1 #Down
            30   24  28 1 #Up
            31    7  29 1
            32   30  17 1 #Down
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   34  35 1
            38   30  35 1
            39   35  36 1 #Down
            40   33  37 1 #Down
            41   34  38 1 #Up
            42   32  39 1 #Up
            43   39  40 2
            44   39  41 1
            45   37  42 1
BRACKET     1    20.3700  -27.3700   20.3700  -20.0200
            1    34.9300  -15.1900   34.9300  -22.4700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  28  30  31  32  33  34
            1   35  36  37  38  39  40  41  42
  REPEAT    1
///
ENTRY       C04461                      Compound
NAME        N-Acetyl-D-glucosamine 1,6-bisphosphate;
            N-Acetyl-alpha-D-glucosamine 1,6-bisphosphate
FORMULA     C8H17NO12P2
MASS        381.0226
ENZYME      5.4.2.3 (E)
DBLINKS     PubChem: 7086
            ChEBI: 27465
            NIKKAJI: J2.751.155D
ATOM        23
            1   C1y C    28.6008  -21.3739
            2   C1y C    28.6008  -22.7765
            3   O2x O    27.3830  -20.6787
            4   O2b O    29.7996  -20.6787
            5   C1y C    27.3830  -23.4844
            6   N1b N    29.8352  -23.6311
            7   C1y C    26.1842  -21.3739
            8   P1b P    29.7996  -19.2887
            9   C1y C    26.1842  -22.7765
            10  O1a O    27.3830  -24.8744
            11  C5a C    31.4574  -22.9360
            12  C1b C    24.9791  -20.6787
            13  O1c O    28.4095  -19.2887
            14  O1c O    31.1831  -19.2822
            15  O1c O    29.7996  -17.8987
            16  O1a O    24.9791  -23.4652
            17  C1a C    32.6562  -23.6311
            18  O5a O    31.4511  -21.5459
            19  O2b O    24.4273  -19.7184
            20  P1b P    23.0372  -19.7249
            21  O1c O    23.0436  -21.1149
            22  O1c O    21.6534  -19.7249
            23  O1c O    23.0372  -18.3412
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    7   9 1
///
ENTRY       C04462                      Compound
NAME        N-Succinyl-2-L-amino-6-oxoheptanedioate;
            N-Succinyl-L-2-amino-6-oxoheptanedioate;
            N-Succinyl-L-2-amino-6-oxopimelate;
            N-Succinyl-2-amino-6-oxo-L-pimelic acid;
            N-Succinyl-epsilon-keto-L-aminopimelic acid;
            (S)-2-(Succinylamino)-6-oxoheptanedioate
FORMULA     C11H15NO8
MASS        289.0798
REACTION    R04365 R04475
PATHWAY     ko00300  Lysine biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.1.117       2.6.1.17
DBLINKS     PubChem: 7087
            ChEBI: 35266
            KNApSAcK: C00007598
            3DMET: B00719
            NIKKAJI: J788.069C
ATOM        20
            1   C1c C     6.0721  -11.7100
            2   N1b N     6.0721  -12.5376
            3   C1b C     5.3583  -11.2962
            4   C6a C     6.7893  -11.2962
            5   C5a C     6.7893  -12.9549
            6   C1b C     4.6376  -11.7100
            7   O6a O     7.5100  -11.7100
            8   O6a O     6.7893  -10.4652
            9   C1b C     7.5100  -12.5376
            10  O5a O     6.7893  -13.7824
            11  C1b C     3.9204  -11.2962
            12  C1b C     8.2273  -12.9549
            13  C5a C     3.2031  -11.7100
            14  C6a C     8.9480  -12.5376
            15  C6a C     2.4824  -11.2962
            16  O5a O     3.2031  -12.5342
            17  O6a O     9.6652  -12.9549
            18  O6a O     8.9480  -11.7100
            19  O6a O     1.7652  -11.7100
            20  O6a O     2.4824  -10.4721
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 2
///
ENTRY       C04465                      Compound
NAME        alpha,alpha'-Trehalose 6,6'-bismycolate
FORMULA     C76H142O15
MASS        1295.0349
REMARK
REACTION    R07248
ENZYME      2.3.1.122
DBLINKS     PubChem: 7088
            ChEBI: 18195
            LIPIDMAPS: LMFA01160002
            3DMET: B04943
            NIKKAJI: J2.751.156B
ATOM        91
            1   C1c C    36.5306  -24.3326
            2   C1b C    37.7377  -23.6356
            3   C1b C    38.9450  -24.3326
            4   C1b C    40.1522  -23.6356
            5   C1b C    41.3595  -24.3326
            6   C1b C    42.5666  -23.6356
            7   C1b C    43.7738  -24.3326
            8   C1b C    44.9811  -23.6356
            9   C2b C    46.1882  -24.3326
            10  C2b C    47.3954  -23.6356
            11  C1b C    48.6027  -24.3326
            12  C1b C    49.8098  -23.6356
            13  C1b C    51.0170  -24.3326
            14  C1b C    52.2243  -23.6356
            15  C1b C    53.4315  -24.3326
            16  C1a C    54.6386  -23.6356
            17  C1b C    38.0696  -22.2636
            18  C1b C    39.2767  -21.5666
            19  C1b C    40.4839  -22.2636
            20  C1b C    41.6912  -21.5666
            21  C1b C    42.8984  -22.2636
            22  C1b C    44.1055  -21.5666
            23  C1b C    45.3128  -22.2636
            24  C1b C    46.5200  -21.5666
            25  C1b C    47.7271  -22.2636
            26  C1b C    48.9344  -21.5666
            27  C1b C    50.1416  -22.2636
            28  C1a C    51.3487  -21.5666
            29  C1b C    36.6357  -21.5210
            30  C1b C    17.4533  -21.6143
            31  C1b C    16.2462  -20.9173
            32  C1b C    15.0390  -21.6143
            33  C1b C    13.8317  -20.9173
            34  C1b C    12.6246  -21.6143
            35  C1b C    11.4174  -20.9173
            36  C2b C    10.2101  -21.6143
            37  C2b C     9.0028  -20.9173
            38  C1b C     7.7958  -21.6143
            39  C1b C     6.5885  -20.9173
            40  C1b C     5.3812  -21.6143
            41  C1b C     4.1742  -20.9173
            42  C1b C     2.9669  -21.6143
            43  C1a C     1.7596  -20.9173
            44  C1b C    18.6590  -20.9153
            45  C1b C    23.7733  -19.5458
            46  C1b C    24.9805  -18.8488
            47  C1b C    26.1876  -19.5458
            48  C1b C    27.3949  -18.8488
            49  C1b C    28.6021  -19.5458
            50  C1b C    29.8094  -18.8488
            51  C1b C    31.0165  -19.5458
            52  C1b C    32.2237  -18.8488
            53  C1b C    33.4310  -19.5458
            54  C1b C    34.6381  -18.8488
            55  C1b C    35.8453  -19.5458
            56  C1a C    37.0526  -18.8488
            57  C1y C    25.8233  -25.0392
            58  O2a O    27.0122  -24.3326
            59  O2x O    24.6154  -24.3453
            60  C1y C    25.8233  -26.4198
            61  C1y C    28.2072  -23.6643
            62  C1y C    23.4264  -25.0392
            63  C1y C    24.6154  -27.1193
            64  O1a O    27.0122  -27.1077
            65  O2x O    29.3905  -24.3640
            66  C1y C    28.2072  -22.2768
            67  C1y C    23.4264  -26.4198
            68  C1b C    22.2431  -24.3453
            69  O1a O    24.6341  -28.7733
            70  C1y C    30.5910  -23.6643
            71  C1y C    29.3905  -21.5959
            72  O1a O    27.0181  -21.5959
            73  O1a O    22.2431  -27.1077
            74  O7a O    22.2431  -22.9891
            75  C1y C    30.5910  -22.2768
            76  C1b C    31.7873  -24.3453
            77  O1a O    29.3905  -20.2210
            78  C7a C    22.2431  -21.6144
            79  O1a O    32.0350  -21.4473
            80  O7a O    32.9763  -23.6586
            81  C1c C    21.0539  -20.9335
            82  O6a O    23.4264  -20.9335
            83  C7a C    34.1655  -24.3326
            84  C1c C    19.8651  -21.6144
            85  C1b C    21.0539  -19.5515
            86  C1c C    35.3416  -23.6586
            87  O6a O    34.1655  -25.7144
            88  O1a O    19.8651  -22.9891
            89  C1b C    22.3611  -18.8029
            90  C1b C    35.3416  -22.2768
            91  O1a O    36.5306  -25.7144
BOND        92
            1     1   2 1
            2    47  48 1
            3    24  25 1
            4    48  49 1
            5    12  13 1
            6    49  50 1
            7    25  26 1
            8    50  51 1
            9     6   7 1
            10   51  52 1
            11   26  27 1
            12   52  53 1
            13   29  17 1
            14   53  54 1
            15   13  14 1
            16   54  55 1
            17   27  28 1
            18   55  56 1
            19    3   4 1
            20   14  15 1
            21   30  44 1
            22    7   8 1
            23   30  31 1
            24   15  16 1
            25   31  32 1
            26   32  33 1
            27    8   9 1
            28   33  34 1
            29   17  18 1
            30   34  35 1
            31    4   5 1
            32   35  36 1
            33   18  19 1
            34   36  37 2
            35    9  10 2
            36   37  38 1
            37   19  20 1
            38   38  39 1
            39    2   3 1
            40   39  40 1
            41   20  21 1
            42   40  41 1
            43   10  11 1
            44   41  42 1
            45   21  22 1
            46   42  43 1
            47    5   6 1
            48   22  23 1
            49   11  12 1
            50   45  46 1
            51   23  24 1
            52   46  47 1
            53   57  58 1 #Down
            54   57  59 1
            55   57  60 1
            56   61  58 1 #Down
            57   59  62 1
            58   60  63 1
            59   60  64 1 #Down
            60   61  65 1
            61   61  66 1
            62   62  67 1
            63   62  68 1 #Up
            64   63  69 1 #Up
            65   65  70 1
            66   66  71 1
            67   66  72 1 #Down
            68   67  73 1 #Down
            69   68  74 1
            70   70  75 1
            71   70  76 1 #Up
            72   71  77 1 #Up
            73   74  78 1
            74   75  79 1 #Down
            75   76  80 1
            76   78  81 1
            77   78  82 2
            78   80  83 1
            79   81  84 1
            80   81  85 1
            81   83  86 1
            82   83  87 2
            83   84  88 1
            84   85  89 1
            85   86   1 1
            86   86  90 1
            87   89  45 1
            88    1  91 1
            89   90  29 1
            90   63  67 1
            91   71  75 1
            92   84  44 1
///
ENTRY       C04466                      Compound
NAME        alpha-2,8-Linked polymer of sialic acid;
            Poly(sialoside)
FORMULA     (C10H14NO8R)n
COMMENT     generic compound in reaction hierarchy
            R= -CH3 [CPD:C04799] or -CH2OH
            hydroxy groups may be also acylated
REACTION    R04484 R07249
ENZYME      2.3.1.136
DBLINKS     PubChem: 7089
ATOM        22
            1   C1y C    36.5051  -21.9059
            2   C1y C    36.5051  -23.4100
            3   C1c C    35.1701  -21.1631
            4   O2x O    37.8401  -21.1631
            5   C1y C    37.8401  -24.1651
            6   N1b N    35.1701  -24.1651
            7   C1b C    33.8350  -21.8934
            8   O1a O    35.1573  -19.6526
            9   C1z C    39.1624  -21.9059
            10  C1x C    39.1624  -23.4100
            11  O1a O    37.8401  -25.6630
            12  C1b C    33.8223  -23.3913
            13  Z   *    31.9445  -21.1444
            14  C6a C    39.9161  -20.6014
            15  O1a O    40.6954  -21.9059
            16  O1a O    32.4874  -24.1403
            17  O6a O    39.1433  -19.2970
            18  O6a O    41.4491  -20.6014
            19  Z   *    42.9183  -21.9059
            20  C5a C    35.1701  -25.5651
            21  R   R    33.9576  -26.2651
            22  O5a O    36.3825  -26.2651
BOND        22
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    7  12 1
            12    7  13 1 #Up
            13    9  14 1 #Up
            14    9  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19    9  10 1
            20    6  20 1
            21   20  21 1
            22   20  22 2
BRACKET     1    33.1100  -22.1900   33.1100  -20.7200
            1    41.7900  -21.1400   41.7900  -22.6100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  14  15  16  17
            1   18  20  21  22
  REPEAT    1
///
ENTRY       C04468                      Compound
NAME        (+)-cis-3,4-Dihydrophenanthrene-3,4-diol;
            cis-3,4-Dihydroxy-3,4-dihydrophenanthrene
FORMULA     C14H12O2
MASS        212.0837
REACTION    R04151 R05843
PATHWAY     ko00626  Naphthalene and anthracene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.49        1.13.11.-
DBLINKS     PubChem: 7091
            ChEBI: 15386
            NIKKAJI: J1.263.551F
ATOM        16
            1   C8x C    29.4468  -20.0707
            2   C8x C    30.6565  -19.3698
            3   C8y C    29.4432  -17.2731
            4   C8y C    30.6534  -17.9732
            5   C2x C    31.8649  -17.2752
            6   C2x C    31.8661  -15.8770
            7   C1y C    30.6558  -15.1770
            8   C1y C    29.4444  -15.8750
            9   C8y C    28.2299  -19.3698
            10  C8y C    28.2299  -17.9681
            11  C8x C    27.0159  -17.2672
            12  C8x C    25.8019  -17.9681
            13  C8x C    25.8019  -19.3698
            14  C8x C    27.0159  -20.0707
            15  O1a O    28.2311  -15.1731
            16  O1a O    30.6570  -13.7753
BOND        18
            1     9   1 1
            2     1   2 2
            3     2   4 1
            4     3  10 1
            5     3   4 2
            6     9  10 2
            7    10  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14   9 1
            12    4   5 1
            13    5   6 2
            14    6   7 1
            15    7   8 1
            16    8  15 1 #Up
            17    8   3 1
            18    7  16 1 #Up
///
ENTRY       C04469                      Compound
NAME        (+/-)-2-(4'-Isobutylphenyl)propionitrile
FORMULA     C13H17N
MASS        187.1361
DBLINKS     PubChem: 7092
            ChEBI: 27415
            NIKKAJI: J2.751.160K
ATOM        14
            1   C8y C    19.0270  -15.9964
            2   C8x C    19.7415  -17.2064
            3   C8x C    17.6304  -15.9964
            4   C1b C    19.7286  -14.7801
            5   C8x C    19.0336  -18.4162
            6   C8x C    16.9354  -17.2127
            7   C1c C    21.1251  -14.7735
            8   C8y C    17.6304  -18.4162
            9   C1a C    21.8203  -13.5572
            10  C1a C    21.8266  -15.9835
            11  C1c C    16.9290  -19.6262
            12  C3b C    15.5324  -19.6262
            13  C1a C    17.6304  -20.8427
            14  N3a N    14.1294  -19.6262
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 3
            14    6   8 2
///
ENTRY       C04471                      Compound
NAME        (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate
FORMULA     C6H8O6
MASS        176.0321
REACTION    R01543
ENZYME      1.1.1.126
DBLINKS     PubChem: 7093
            ChEBI: 15624
            NIKKAJI: J2.695.102J
ATOM        12
            1   C1c C    17.3889  -17.5676
            2   C1b C    18.6055  -16.8724
            3   C1c C    16.1786  -16.8724
            4   O1a O    17.3889  -19.0409
            5   C5a C    19.8158  -17.5676
            6   C4a C    14.9685  -17.5676
            7   O1a O    16.1786  -15.4691
            8   C6a C    21.0260  -16.8724
            9   O5a O    19.8158  -19.0409
            10  O4a O    13.7517  -16.8724
            11  O6a O    22.2427  -17.5676
            12  O6a O    21.0260  -15.4691
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    8  11 1
            11    8  12 2
///
ENTRY       C04473                      Compound
NAME        3-alpha-D-Galactosyl-[lipopolysaccharide glucose]
REACTION    R01997
ENZYME      2.4.1.44
DBLINKS     PubChem: 7094
///
ENTRY       C04475                      Compound
NAME        1-Alkyl-2-acylglycerophosphoethanolamine;
            1-Radyl-2-acyl-sn-glycero-3-phosphoethanolamine;
            1-Organyl-2-acyl-sn-glycero-3-phosphoethanolamine;
            O-1-Alkyl-2-acyl-sn-glycero-3-phosphoethanolamine;
            2-Acyl-1-alkyl-sn-glycero-3-phosphoethanolamine
FORMULA     C6H12NO7PR2
REMARK
REACTION    R04571 R04721 R06364
PATHWAY     ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.99.19      2.3.1.148       2.7.8.1
DBLINKS     PubChem: 7095
ATOM        17
            1   C1c C    -1.0690    0.3138
            2   C1b C    -1.0690   -0.5172
            3   O7a O    -0.3483    0.7310
            4   C1b C    -1.7862    0.7310
            5   O2b O    -0.3483   -0.9276
            6   C7a C    -0.3483    1.5586
            7   O2a O    -1.7862    1.5586
            8   P1b P     0.4759   -0.9241
            9   O6a O    -1.0690    1.9690
            10  R   R     0.3690    1.9690
            11  R   R    -2.5069    1.9724
            12  O2b O     1.3069   -0.9241
            13  O1c O     0.4759   -0.0966
            14  O1c O     0.4759   -1.7552
            15  C1b C     1.7172   -1.6448
            16  C1b C     2.5483   -1.6448
            17  N1a N     2.9655   -2.3621
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 2
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
///
ENTRY       C04476                      Compound
NAME        1-Alkyl-sn-glycero-3-phosphoethanolamine
FORMULA     C5H13NO6PR
REMARK
REACTION    R04362
ENZYME      3.1.4.39
DBLINKS     PubChem: 7096
ATOM        14
            1   O2b O    26.1653  -22.6075
            2   P1b P    27.5558  -22.6011
            3   C1b C    24.9489  -21.9058
            4   O2b O    28.9590  -22.6011
            5   O1c O    27.5493  -21.1978
            6   O1c O    27.5558  -23.9978
            7   C1c C    24.9489  -20.5092
            8   C1b C    29.6542  -23.8111
            9   C1b C    23.7387  -19.8075
            10  O1a O    26.1653  -19.8075
            11  C1b C    31.0574  -23.8111
            12  O2a O    23.7387  -18.4043
            13  N1a N    31.7591  -25.0279
            14  R   R    22.5287  -17.7092
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
///
ENTRY       C04477                      Compound
NAME        1D-myo-Inositol 1,3,4,6-tetrakisphosphate;
            D-myo-Inositol 1,3,4,6-tetrakisphosphate;
            Inositol 1,3,4,6-tetrakisphosphate
FORMULA     C6H16O18P4
MASS        499.9287
REACTION    R03429 R03478
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
ENZYME      2.7.1.134       2.7.1.140       2.7.1.159
DBLINKS     PubChem: 7097
            ChEBI: 16155
            PDB-CCD: I4P
            3DMET: B01746
            NIKKAJI: J488.540F
ATOM        28
            1   P1b P    -2.2552   -0.0069
            2   O2b O    -1.5069   -0.0103
            3   O1c O    -3.0069   -0.0069
            4   O1c O    -2.2552    0.7414
            5   O1c O    -2.2586   -0.7586
            6   C1y C    -0.7552   -0.0069
            7   C1y C    -0.3793    0.6552
            8   C1y C    -0.3690   -0.6552
            9   C1y C     0.3828    0.6621
            10  O2b O    -0.7586    1.2966
            11  C1y C     0.3793   -0.6517
            12  O1a O    -0.7379   -1.3103
            13  C1y C     0.7552    0.0069
            14  O1a O     0.7552    1.3103
            15  P1b P    -0.7552    2.0448
            16  O2b O     0.7586   -1.2966
            17  O2b O     1.5035    0.0069
            18  O1c O    -1.5069    2.0448
            19  O1c O    -0.7552    2.7966
            20  O1c O    -0.0069    2.0414
            21  P1b P     0.7552   -2.0448
            22  P1b P     2.2517    0.0069
            23  O1c O     1.5069   -2.0483
            24  O1c O     0.0069   -2.0448
            25  O1c O     0.7517   -2.7966
            26  O1c O     3.0035    0.0034
            27  O1c O     2.2552    0.7586
            28  O1c O     2.2483   -0.7414
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Up
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   11  16 1 #Up
            16   13  17 1 #Down
            17   15  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 2
            25   22  26 1
            26   22  27 1
            27   22  28 2
            28   11  13 1
///
ENTRY       C04478                      Compound
NAME        3-Deoxy-D-manno-octulosonate 8-phosphate;
            2-Dehydro-3-deoxy-D-octonate 8-phosphate
FORMULA     C8H15O11P
MASS        318.0352
REACTION    R03254 R03350
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.5.1.55        3.1.3.45
DBLINKS     PubChem: 7098
            ChEBI: 18069
            PDB-CCD: KD0
            3DMET: B04944
            NIKKAJI: J90.143A
ATOM        20
            1   C1c C    27.9728  -20.7544
            2   C1c C    26.7579  -20.0538
            3   C1b C    25.5491  -20.7487
            4   O1a O    26.7579  -18.6577
            5   O2b O    24.3341  -20.0538
            6   P1b P    22.9384  -20.0538
            7   O1c O    21.5367  -20.0420
            8   O1c O    22.9033  -21.4495
            9   O1c O    22.9033  -18.6520
            10  C1c C    29.2124  -20.0200
            11  C1c C    30.4249  -20.7200
            12  C1b C    31.6373  -20.0200
            13  C5a C    32.8497  -20.7200
            14  C6a C    34.0622  -20.0200
            15  O6a O    35.2746  -20.7200
            16  O1a O    27.9728  -22.1544
            17  O1a O    29.2124  -18.6200
            18  O1a O    30.4249  -22.1200
            19  O5a O    32.8497  -22.1200
            20  O6a O    34.0622  -18.6200
BOND        19
            1     1   2 1
            2     2   3 1
            3     2   4 1 #Up
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1
            8     6   9 2
            9     1  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    1  16 1 #Down
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   13  19 2
            19   14  20 2
///
ENTRY       C04479                      Compound
NAME        2-Hydroxy-6-oxonona-2,4-diene-1,9-dioate
FORMULA     C9H10O6
MASS        214.0477
REACTION    R02603 R04376
PATHWAY     ko00360  Phenylalanine metabolism
ENZYME      1.13.11.16      3.7.1.-
DBLINKS     PubChem: 7099
            ChEBI: 17367
            3DMET: B00720
            NIKKAJI: J891.762K
ATOM        15
            1   C2b C    27.2091  -21.7230
            2   C2b C    28.4186  -21.0217
            3   C2b C    29.6345  -21.7230
            4   C2c C    30.8440  -21.0217
            5   O1a O    32.0533  -21.7230
            6   C6a C    30.8440  -19.6259
            7   C5a C    27.2091  -23.1230
            8   O5a O    25.9967  -23.8230
            9   C1b C    28.4216  -23.8230
            10  C1b C    28.4216  -25.2230
            11  C6a C    29.6340  -25.9230
            12  O6a O    29.6340  -27.3230
            13  O6a O    30.8464  -25.2230
            14  O6a O    29.6316  -18.9259
            15  O6a O    32.0565  -18.9259
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     4   6 1
            6     1   7 1
            7     7   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13    6  14 1
            14    6  15 2
///
ENTRY       C04480                      Compound
NAME        3-Carboxy-2-hydroxymuconate semialdehyde
FORMULA     C7H6O6
MASS        186.0164
REACTION    R01507 R02763
PATHWAY     ko00362  Benzoate degradation via hydroxylation
ENZYME      1.13.11.14
DBLINKS     PubChem: 7100
            ChEBI: 18003
            3DMET: B00721
            NIKKAJI: J2.371.231H
ATOM        13
            1   C2c C    18.0016  -17.0753
            2   C2c C    19.4750  -16.1756
            3   C2b C    18.0016  -18.7407
            4   C6a C    16.9223  -16.2154
            5   C6a C    20.6359  -16.8781
            6   O1a O    19.4518  -14.7830
            7   C2b C    16.5456  -19.5820
            8   O6a O    16.9750  -14.7996
            9   O6a O    15.8198  -16.8305
            10  O6a O    20.6359  -18.1371
            11  O6a O    21.7268  -16.2398
            12  C4a C    15.4547  -18.9495
            13  O4a O    14.3638  -19.5877
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   12  13 2
///
ENTRY       C04482                      Compound
NAME        3-Phosphatidyl-1'-(3'-O-L-lysyl)glycerol
FORMULA     C14H25N2O11PR2
REACTION    R03771
ENZYME      2.3.2.3
DBLINKS     PubChem: 7101
ATOM        30
            1   P1b P    15.1647  -18.9908
            2   O2b O    13.7649  -18.9908
            3   O2b O    16.5645  -18.9908
            4   O1c O    15.1647  -20.3906
            5   O1c O    15.1647  -17.5910
            6   C1b C    12.3651  -18.9908
            7   C1b C    17.9643  -18.9908
            8   C1c C    12.3651  -17.5910
            9   C1c C    17.9643  -17.5910
            10  O7a O    10.9653  -17.5910
            11  C1b C    12.3651  -16.1912
            12  C1b C    17.9643  -16.1912
            13  O1a O    19.3641  -17.5910
            14  C7a C     9.5655  -17.5910
            15  O7a O    13.7649  -16.1912
            16  O7a O    19.3641  -16.1912
            17  O6a O     9.5655  -16.1912
            18  R   R     8.1656  -17.5910
            19  C7a C    15.1647  -16.1912
            20  O6a O    15.1647  -14.7913
            21  R   R    16.5645  -16.1912
            22  C7a C    20.5772  -15.4912
            23  C1c C    21.7903  -16.1912
            24  C1b C    23.0036  -15.4912
            25  C1b C    24.2167  -16.1912
            26  C1b C    25.4298  -15.4912
            27  C1b C    26.6431  -16.1912
            28  O6a O    20.5772  -14.0914
            29  N1a N    21.7903  -17.5910
            30  N1a N    27.8562  -15.4912
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   19  20 2
            20   19  21 1
            21   16  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   22  28 2
            28   23  29 1 #Down
            29   27  30 1
///
ENTRY       C04483                      Compound
NAME        3alpha,12alpha-Dihydroxy-5beta-cholanate;
            Deoxycholic acid;
            Deoxycholate;
            3alpha,12alpha-Dihydroxy-5beta-cholanic acid
FORMULA     C24H40O4
MASS        392.2927
REMARK
COMMENT     This bile acid is generated from intestinal bacteria of many
            species.
REACTION    R04486 R04487 R05836 R07220 R07295
PATHWAY     ko00121  Secondary bile acid biosynthesis
ENZYME      1.17.99.5       3.1.2.26        3.5.1.24
DBLINKS     CAS: 83-44-3
            PubChem: 7102
            ChEBI: 28834
            LipidBank: BBA0040
            KNApSAcK: C00030117
            PDB-CCD: DXC
            3DMET: B04945
            NIKKAJI: J3.873C
ATOM        28
            1   C1y C    17.4643  -18.9143
            2   C1y C    18.6621  -18.2948
            3   C1y C    16.2842  -18.2308
            4   C1x C    17.4643  -20.2815
            5   C1z C    18.6798  -16.8752
            6   C1x C    20.9876  -18.2541
            7   C1z C    15.0804  -18.9143
            8   C1x C    16.2842  -16.8576
            9   C1x C    16.2842  -20.9593
            10  C1y C    19.8542  -16.2266
            11  C1y C    17.4643  -16.1798
            12  C1a C    18.2072  -15.5137
            13  C1x C    20.9993  -16.9103
            14  C1y C    15.0687  -20.2641
            15  C1x C    13.9060  -18.2308
            16  C1a C    15.0804  -17.5354
            17  C1c C    19.8776  -14.8653
            18  O1a O    17.0327  -15.2326
            19  C1x C    13.8886  -20.9419
            20  C1x C    12.7024  -18.9143
            21  C1b C    21.0637  -14.1992
            22  C1a C    18.6915  -13.8660
            23  C1y C    12.6848  -20.2641
            24  C1b C    22.2322  -14.9003
            25  O1a O    11.4813  -20.9419
            26  C6a C    23.4242  -14.2341
            27  O6a O    24.5927  -14.9352
            28  O6a O    23.4417  -12.8728
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   11  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   17  22 1 #Down
            22   19  23 1
            23   21  24 1
            24   23  25 1 #Down
            25   24  26 1
            26   26  27 1
            27   26  28 2
            28    8  11 1
            29    9  14 1
            30   10  13 1
            31   20  23 1
///
ENTRY       C04484                      Compound
NAME        4-Carboxy-2-hydroxymuconate semialdehyde;
            4-Carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde
FORMULA     C7H6O6
MASS        186.0164
REACTION    R01632 R04453 R04488 R04489
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00623  2,4-Dichlorobenzoate degradation
ENZYME      1.2.1.45        1.13.11.8       3.7.1.-         5.5.1.1
DBLINKS     CAS: 28345-81-5
            PubChem: 7103
            ChEBI: 18046
            3DMET: B00722
            NIKKAJI: J1.263.603B
ATOM        13
            1   C2c C    28.2350  -16.2371
            2   C2b C    28.2350  -17.6429
            3   C2b C    29.4474  -15.5401
            4   C6a C    27.0224  -15.5401
            5   C2c C    29.4474  -18.3399
            6   C4a C    30.6599  -16.2371
            7   O6a O    27.0224  -14.1399
            8   O6a O    25.8039  -16.2371
            9   C6a C    30.6599  -17.6429
            10  O1a O    29.4474  -19.8858
            11  O4a O    31.8725  -15.5401
            12  O6a O    31.8725  -18.3399
            13  O6a O    30.6482  -18.9671
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2
///
ENTRY       C04485                      Compound
NAME        5-(4-Acetoxybut-1-ynyl)-2,2'-bithiophene
FORMULA     C14H12O2S2
MASS        276.0279
REACTION    R04490
ENZYME      3.1.1.54
DBLINKS     PubChem: 7104
            ChEBI: 17181
            3DMET: B00723
            NIKKAJI: J410.277K
ATOM        18
            1   C8y C    21.3201  -17.5796
            2   C8y C    22.6123  -17.5796
            3   S2x S    20.1892  -18.2257
            4   C8x C    21.3201  -16.2754
            5   C8x C    22.6123  -16.2754
            6   S2x S    23.7310  -18.2257
            7   C8y C    19.0705  -17.5796
            8   C8x C    19.0705  -16.2754
            9   C8x C    24.8617  -16.2754
            10  C8x C    24.8617  -17.5796
            11  C3b C    17.9457  -18.2257
            12  C3b C    16.8150  -17.5737
            13  C1b C    15.6902  -18.2257
            14  C1b C    14.5654  -17.5737
            15  O7a O    13.4347  -18.2198
            16  C7a C    12.3099  -17.5676
            17  C1a C    12.3160  -16.2693
            18  O6a O    11.1853  -18.2198
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 3
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18    7   8 2
            19    9  10 2
///
ENTRY       C04486                      Compound
NAME        5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene
FORMULA     C12H10OS2
MASS        234.0173
REACTION    R04490
ENZYME      3.1.1.54
DBLINKS     PubChem: 7105
            ChEBI: 16887
            3DMET: B00724
            NIKKAJI: J410.278I
ATOM        15
            1   C8y C    20.1818  -17.5599
            2   C8y C    21.4621  -17.5599
            3   S2x S    19.0728  -18.2028
            4   C8x C    20.1818  -16.2736
            5   C8x C    21.4621  -16.2736
            6   S2x S    22.5653  -18.2028
            7   C8y C    17.9694  -17.5599
            8   C8x C    17.9694  -16.2736
            9   C8x C    23.6805  -16.2736
            10  C8x C    23.6805  -17.5599
            11  C3b C    16.8544  -18.2028
            12  C3b C    15.7452  -17.5539
            13  C1b C    14.6361  -18.1970
            14  C1b C    13.5209  -17.5539
            15  O1a O    12.4119  -18.1910
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 3
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    7   8 2
            16    9  10 2
///
ENTRY       C04487                      Compound
NAME        5-(D-Galactosyloxy)-L-lysine-procollagen;
            Procollagen 5-(D-galactosyl)-L-lysine;
            Procollagen 5-(D-galactosyloxy)-L-lysine;
            Procollagen beta-D-galactosyl-L-hydroxylysine
FORMULA     C13H23N3O8R2
REACTION    R03380 R04491
PATHWAY     ko00310  Lysine degradation
ENZYME      2.4.1.50        2.4.1.66
DBLINKS     PubChem: 7106
ATOM        26
            1   C1y C    37.7790  -21.8043
            2   C1y C    37.7790  -23.2067
            3   O2x O    36.5870  -21.1032
            4   C1b C    38.9710  -21.1032
            5   C1y C    36.5870  -23.9079
            6   O1a O    38.9710  -23.9079
            7   C1y C    35.3950  -21.8043
            8   O1a O    40.0929  -22.0147
            9   C1y C    35.3950  -23.2067
            10  O1a O    36.5870  -25.3102
            11  O1a O    34.1329  -23.9079
            12  C1c C    30.6270  -18.7893
            13  C5a C    29.4350  -19.4905
            14  N1b N    30.6270  -17.3869
            15  C1b C    31.8892  -19.4905
            16  N1b N    28.2430  -18.7893
            17  O5a O    29.4350  -20.8928
            18  C5a C    29.4350  -16.6858
            19  R   R    26.9809  -19.4905
            20  O5a O    28.2430  -17.3869
            21  R   R    29.4350  -15.2834
            22  C1b C    33.0812  -18.7893
            23  C1c C    34.2732  -19.4905
            24  C1b C    35.4652  -18.7893
            25  N1a N    36.6572  -19.4905
            26  O2a O    34.2732  -20.8928
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    9  11 1 #Up
            11    7   9 1
            12   12  13 1
            13   12  14 1 #Up
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   16  19 1
            19   18  20 2
            20   18  21 1
            21   15  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   23  26 1 #Down
            26    7  26 1 #Down
///
ENTRY       C04488                      Compound
NAME        5-Methyl-5,6,7,8-tetrahydromethanopterin;
            5-Methyltetrahydromethanopterin;
            5-Methyl-H4MPT
FORMULA     C31H47N6O16P
MASS        790.2786
REACTION    R04347 R04464 R09096
PATHWAY     ko00680  Methane metabolism
            ko01100  Metabolic pathways
ENZYME      1.5.99.11       2.1.1.86
DBLINKS     CAS: 92481-97-5
            PubChem: 7107
            3DMET: B01747
            NIKKAJI: J2.751.521E
ATOM        54
            1   C8y C     3.7585   -5.9283
            2   C8y C     3.7585   -5.0947
            3   N1x N     4.4822   -6.3409
            4   N5x N     3.0348   -6.3486
            5   N1y N     4.4788   -4.6703
            6   C8y C     3.0348   -4.6814
            7   C1y C     5.2142   -5.9318
            8   C8y C     2.3255   -5.9283
            9   C1y C     5.2066   -5.0871
            10  C1a C     4.4753   -3.8435
            11  N4x N     2.3255   -5.0947
            12  O5x O     3.0348   -3.8546
            13  C1a C     5.9268   -6.3375
            14  N1a N     1.6204   -6.3341
            15  C1c C     5.9158   -4.6737
            16  N1b N     6.6326   -5.0836
            17  C1a C     5.9345   -3.8691
            18  C8y C     7.3384   -4.6668
            19  C8x C     7.3384   -3.8290
            20  C8x C     8.0510   -5.0836
            21  C8x C     8.0510   -3.4198
            22  C8x C     8.7712   -4.6668
            23  C8y C     8.7712   -3.8290
            24  C1b C     9.4805   -3.4198
            25  C1c C    10.1973   -3.8255
            26  C1c C    10.9107   -3.4122
            27  O1a O    10.1973   -4.6482
            28  C1c C    11.6275   -3.8255
            29  O1a O    10.9107   -2.5897
            30  C1b C    12.3366   -3.4087
            31  O1a O    11.6275   -4.6447
            32  O2a O    13.0492   -3.8180
            33  C1y C    13.8318   -3.5622
            34  O2x O    14.5009   -4.0447
            35  C1y C    14.0917   -2.7839
            36  C1y C    15.1589   -3.5698
            37  C1y C    14.9142   -2.7839
            38  O1a O    13.6051   -2.1107
            39  C1b C    15.9456   -3.8255
            40  O1a O    15.4043   -2.1141
            41  O2b O    16.1059   -4.6336
            42  P1b P    16.9284   -4.6336
            43  O2b O    17.7552   -4.6336
            44  O1c O    16.9250   -3.8069
            45  O1c O    16.9250   -5.4527
            46  C1c C    18.5376   -4.8935
            47  C1b C    18.7022   -5.7016
            48  C6a C    19.1522   -4.3488
            49  C1b C    18.0918   -6.2462
            50  O6a O    19.9346   -4.6081
            51  O6a O    18.9876   -3.5443
            52  C6a C    18.2564   -7.0543
            53  O6a O    17.6342   -7.5990
            54  O6a O    19.0388   -7.3100
BOND        57
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1
            15   15  16 1
            16   15  17 1 #Up
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1 #Up
            27   26  28 1
            28   26  29 1 #Down
            29   28  30 1
            30   28  31 1 #Up
            31   30  32 1
            32   33  32 1 #Down
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1 #Up
            39   37  40 1 #Down
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   42  44 1
            44   42  45 2
            45   43  46 1
            46   46  47 1
            47   46  48 1 #Down
            48   47  49 1
            49   48  50 1
            50   48  51 2
            51   49  52 1
            52   52  53 1
            53   52  54 2
            54    7   9 1
            55    8  11 1
            56   22  23 2
            57   36  37 1
///
ENTRY       C04489                      Compound
NAME        5-Methyltetrahydropteroyltri-L-glutamate
FORMULA     C30H39N9O12
MASS        717.2718
REACTION    R04405
ENZYME      2.1.1.14
DBLINKS     PubChem: 7108
            ChEBI: 17614
            NIKKAJI: J2.751.522C
ATOM        51
            1   N4x N    15.6100  -26.2500
            2   C8y C    15.6100  -27.6500
            3   N5x N    16.8224  -28.3500
            4   C8y C    18.0349  -27.6500
            5   C8y C    18.0349  -26.2500
            6   C8y C    16.8224  -25.5500
            7   N1x N    19.2473  -28.3500
            8   C1x C    20.4597  -27.6500
            9   C1y C    20.4597  -26.2500
            10  N1y N    19.2473  -25.5500
            11  N1a N    14.3976  -28.3500
            12  C1b C    21.6573  -25.5585
            13  N1b N    22.8456  -26.2445
            14  C8y C    24.0364  -25.5569
            15  C8x C    25.2260  -26.2437
            16  C8x C    26.4385  -25.5437
            17  C8y C    26.4385  -24.1437
            18  C8x C    25.2488  -23.4569
            19  C8x C    24.0364  -24.1569
            20  C1a C    19.2473  -24.1500
            21  O5x O    16.8224  -24.1502
            22  C5a C    27.6642  -23.4359
            23  N1b N    28.8720  -24.1331
            24  C1c C    30.0531  -23.4511
            25  O5a O    27.6639  -22.0501
            26  C1b C    31.2477  -24.1408
            27  C1b C    32.4353  -23.4550
            28  C5a C    33.6266  -24.1428
            29  N1b N    34.8159  -23.4560
            30  C1c C    36.0063  -24.1433
            31  C1b C    37.1961  -23.4563
            32  C6a C    30.0530  -22.0502
            33  O5a O    33.6267  -25.5497
            34  C6a C    36.0064  -25.5498
            35  C1b C    38.3862  -24.1435
            36  C5a C    39.5761  -23.4564
            37  N1b N    40.7662  -24.1435
            38  C1c C    41.9561  -23.4564
            39  C1b C    43.1462  -24.1435
            40  O5a O    39.5762  -22.0502
            41  C6a C    41.9562  -22.0502
            42  C1b C    44.3361  -23.4564
            43  C6a C    45.5262  -24.1435
            44  O6a O    46.7161  -23.4564
            45  O6a O    45.5263  -25.5498
            46  O6a O    28.8233  -21.3402
            47  O6a O    31.2481  -21.3600
            48  O6a O    43.1490  -21.3614
            49  O6a O    40.7242  -21.3387
            50  O6a O    37.1990  -26.2385
            51  O6a O    34.7742  -26.2614
BOND        53
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13    9  12 1 #Up
            14   12  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22   10  20 1
            23    6  21 2
            24   17  22 1
            25   22  23 1
            26   23  24 1
            27   22  25 2
            28   24  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   24  32 1 #Down
            35   28  33 2
            36   30  34 1 #Up
            37   31  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   36  40 2
            43   38  41 1 #Down
            44   39  42 1
            45   42  43 1
            46   43  44 2
            47   43  45 1
            48   32  46 2
            49   32  47 1
            50   41  48 1
            51   41  49 2
            52   34  50 1
            53   34  51 2
///
ENTRY       C04491                      Compound
NAME        Cyanidin-3-rhamnoglucoside chloride;
            Cyanidin 3-rutinoside;
            Keracyanin
FORMULA     C27H31O15. Cl
MASS        630.1351
REMARK      Same as: D08097
COMMENT     see also: [CPD:C08620]
DBLINKS     CAS: 18719-76-1
            PubChem: 7110
            ChEBI: 16726
            KNApSAcK: C00002376
            NIKKAJI: J231.166F
ATOM        43
            1   X   Cl   20.8754  -11.9140 #-
            2   C8y C    22.1585  -14.5704
            3   C8y C    22.1526  -15.9628
            4   C8y C    23.3696  -13.8858
            5   O2x O    20.9649  -13.8624 #+
            6   C8x C    20.9532  -16.6473
            7   O2a O    23.5158  -16.7409
            8   C8x C    24.5572  -14.5878
            9   C8x C    23.3696  -12.5050
            10  C8y C    19.7538  -14.5587
            11  C8y C    19.7480  -15.9569
            12  C1y C    24.8555  -17.6418
            13  C8y C    25.7566  -13.9034
            14  C8x C    24.5747  -11.8206
            15  C8x C    18.5487  -13.8566
            16  C8y C    18.5487  -16.6415
            17  O2x O    24.8089  -19.0285
            18  C1y C    26.0842  -16.9925
            19  C8y C    25.7683  -12.5227
            20  O1a O    26.9560  -14.6055
            21  C8y C    17.3435  -14.5587
            22  C8x C    17.3435  -15.9569
            23  O1a O    18.5487  -17.9697
            24  C1y C    25.9848  -19.7655
            25  C1y C    27.2602  -17.7296
            26  O1a O    26.1368  -15.6118
            27  O1a O    26.9735  -11.8323
            28  O1a O    16.1382  -13.8566
            29  C1b C    25.9320  -21.1463
            30  C1y C    27.2076  -19.1162
            31  O1a O    28.4830  -17.0802
            32  O2a O    24.7737  -21.7898
            33  O1a O    28.3776  -19.8592
            34  C1y C    23.3870  -20.9357
            35  C1y C    22.1643  -21.5793
            36  O2x O    23.4398  -19.5492
            37  C1y C    21.0000  -20.8421
            38  O1a O    22.1174  -22.9600
            39  C1y C    22.2639  -18.8120
            40  C1y C    21.0468  -19.4673
            41  O1a O    19.7715  -21.4973
            42  C1a C    22.2465  -17.5653
            43  O1a O    19.9351  -18.8001
BOND        46
            1     2   3 1
            2     2   4 1
            3     2   5 2
            4     3   6 2
            5     3   7 1
            6     4   8 2
            7     4   9 1
            8     5  10 1
            9     6  11 1
            10   12   7 1 #Up
            11    8  13 1
            12    9  14 2
            13   10  15 1
            14   11  16 1
            15   12  17 1
            16   12  18 1
            17   13  19 2
            18   13  20 1
            19   15  21 2
            20   16  22 2
            21   16  23 1
            22   17  24 1
            23   18  25 1
            24   18  26 1 #Down
            25   19  27 1
            26   21  28 1
            27   24  29 1 #Up
            28   24  30 1
            29   25  31 1 #Up
            30   29  32 1
            31   30  33 1 #Down
            32   34  32 1 #Up
            33   34  35 1
            34   34  36 1
            35   35  37 1
            36   35  38 1 #Down
            37   36  39 1
            38   37  40 1
            39   37  41 1 #Down
            40   39  42 1 #Down
            41   40  43 1 #Up
            42   10  11 2
            43   14  19 1
            44   21  22 1
            45   25  30 1
            46   39  40 1
///
ENTRY       C04494                      Compound
NAME        Guanosine 3'-diphosphate 5'-triphosphate;
            Guanosine 5'-triphosphate,3'-diphosphate
FORMULA     C10H18N5O20P5
MASS        682.9233
REACTION    R00429 R03409
PATHWAY     ko00230  Purine metabolism
ENZYME      2.7.6.5         3.6.1.11        3.6.1.40
DBLINKS     PubChem: 7111
            ChEBI: 16690
            3DMET: B01748
            NIKKAJI: J40.057B
ATOM        40
            1   N4y N     2.8621    1.5828
            2   C1y C     2.4414    0.1552
            3   C8y C     1.5483    1.5828
            4   C8x C     2.8621    2.3414
            5   O2x O     1.8241    0.6034
            6   C1y C     2.2207   -0.5483
            7   C8y C     1.5483    2.3414
            8   N5x N     0.8931    1.2000
            9   N5x N     2.2069    2.7241
            10  C1y C     1.2276    0.1655
            11  C1y C     1.4586   -0.5483
            12  O1a O     2.6621   -1.1517
            13  C8y C     0.8931    2.7172
            14  C8y C     0.2414    1.5828
            15  C1b C     0.5552    0.3483
            16  O2b O     1.0724   -1.4414
            17  N4x N     0.2414    2.3414
            18  O5x O     0.8897    3.4655
            19  N1a N    -0.4103    1.2103
            20  O2b O     0.0241   -0.1759
            21  P1b P     1.0724   -2.1862
            22  P1b P    -0.7276   -0.1759
            23  O2c O     0.3207   -2.1862
            24  O1c O     1.8241   -2.1897
            25  O1c O     1.0862   -3.0241
            26  O2c O    -1.4793   -0.1724
            27  O1c O    -0.7276    0.5724
            28  O1c O    -0.7379   -0.9966
            29  P1b P    -0.4345   -2.1828
            30  P1b P    -2.2345   -0.1724
            31  O1c O    -0.4310   -1.4379
            32  O1c O    -1.1828   -2.1828
            33  O1c O    -0.4414   -2.9621
            34  O2c O    -2.9828   -0.1690
            35  O1c O    -2.2310    0.5759
            36  O1c O    -2.2414   -0.9241
            37  P1b P    -3.7379   -0.1655
            38  O1c O    -3.7379    0.5793
            39  O1c O    -4.4862   -0.1655
            40  O1c O    -3.7448   -0.9207
BOND        42
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 2
            25   22  26 1
            26   22  27 1
            27   22  28 2
            28   23  29 1
            29   26  30 1
            30   29  31 1
            31   29  32 1
            32   29  33 2
            33   30  34 1
            34   30  35 1
            35   30  36 2
            36   34  37 1
            37   37  38 1
            38   37  39 1
            39   37  40 2
            40    7   9 1
            41   10  11 1
            42   14  17 1
///
ENTRY       C04496                      Compound
NAME        Mannosyl-oligosaccharide Glc3Man9GlcNAc2
DBLINKS     PubChem: 7112
///
ENTRY       C04498                      Compound
NAME        N-(4-Guanidinobutyl)-4-hydroxycinnamide
FORMULA     C14H20N4O2
MASS        276.1586
REACTION    R01617
ENZYME      2.3.1.64
DBLINKS     PubChem: 7113
            ChEBI: 32818
            3DMET: B00725
            NIKKAJI: J817.815A
ATOM        20
            1   C8y C    22.7570  -17.8539
            2   C8x C    23.9445  -18.5388
            3   C8x C    21.5631  -18.5388
            4   C2b C    22.7634  -16.4841
            5   C8x C    23.9445  -19.9212
            6   C8x C    21.5631  -19.9212
            7   C2b C    21.5821  -15.7994
            8   C8y C    22.7570  -20.6187
            9   C5a C    21.5883  -14.4358
            10  O1a O    22.7634  -21.9822
            11  N1b N    20.4071  -13.7447
            12  O5a O    22.7696  -13.7509
            13  C1b C    18.8773  -14.4923
            14  C1b C    17.6898  -13.8073
            15  C1b C    16.5087  -14.4923
            16  C1b C    15.3273  -13.8073
            17  N1b N    14.1460  -14.4923
            18  C2c C    12.9585  -13.8073
            19  N1a N    12.9647  -12.4376
            20  N2a N    11.7772  -14.4923
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20    6   8 1
///
ENTRY       C04500                      Compound
NAME        N-Acetyl-D-glucosaminyldiphosphodolichol;
            N-Acetyl-D-glucosaminyl-diphosphodolichol
FORMULA     C28H51NO12P2(C5H8)n
REMARK      Same as: G00001
REACTION    R01007 R04494
ENZYME      2.4.1.141       2.7.8.15
DBLINKS     PubChem: 7114
            ChEBI: 18278
            LipidBank: IIP0089
ATOM        48
            1   C1b C    38.5700  -14.9800
            2   C1b C    37.5200  -15.6800
            3   C2c C    36.2600  -14.9800
            4   C1a C    36.2600  -13.5800
            5   C1b C    35.0700  -17.0800
            6   C2b C    35.0700  -15.6800
            7   C1b C    34.0200  -17.7100
            8   C1c C    32.7600  -17.0100
            9   C1a C    32.7600  -15.6100
            10  C1b C    31.5700  -19.1100
            11  C1b C    31.5700  -17.7100
            12  O2b O    30.3100  -19.9500
            13  P1b P    28.8400  -19.9500
            14  O2c O    27.3700  -19.9500
            15  O1c O    28.8400  -18.4800
            16  O1c O    28.8400  -21.4200
            17  P1b P    25.9000  -19.9500
            18  O2b O    24.4300  -19.9500
            19  O1c O    25.9000  -18.4800
            20  O1c O    25.9000  -21.4200
            21  C1y C    23.2400  -20.6500
            22  O2x O    22.0500  -19.9500
            23  C1y C    20.8600  -20.6500
            24  C1y C    20.8600  -22.0500
            25  C1y C    22.0500  -22.7500
            26  C1y C    23.2400  -22.0500
            27  C1b C    19.6000  -19.9500
            28  O1a O    19.6000  -22.7500
            29  O1a O    22.0500  -24.1500
            30  N1b N    24.4300  -22.7500
            31  O1a O    19.6000  -18.5500
            32  C1a C    52.2900  -15.6800
            33  C2c C    51.0300  -14.9800
            34  C2b C    49.7700  -15.6800
            35  C1a C    51.0300  -13.5800
            36  C1b C    48.5100  -14.9800
            37  C1b C    47.3200  -15.6800
            38  C2c C    46.0600  -14.9800
            39  C2b C    44.8000  -15.6800
            40  C1a C    46.0600  -13.5800
            41  C1b C    43.5400  -14.9800
            42  C1b C    42.3500  -15.6800
            43  C2c C    41.0900  -14.9800
            44  C2b C    39.8300  -15.6800
            45  C1a C    41.0900  -13.5800
            46  C5a C    24.4300  -24.1500
            47  O5a O    23.2176  -24.8500
            48  C1a C    25.6424  -24.8500
BOND        48
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   21  18 1 #Down
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   21  26 1
            27   23  27 1 #Up
            28   24  28 1 #Down
            29   25  29 1 #Up
            30   26  30 1 #Down
            31   27  31 1
            32   36  37 1
            33   37  38 1
            34   38  39 2
            35   38  40 1
            36   39  41 1
            37   34  36 1
            38   32  33 1
            39   33  34 2
            40   41  42 1
            41   42  43 1
            42   43  44 2
            43   43  45 1
            44   44   1 1
            45   33  35 1
            46   30  46 1
            47   46  47 2
            48   46  48 1
BRACKET     1    34.7900  -18.2000   34.7900  -12.9500
            1    37.8000  -12.9500   37.8000  -18.2000
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C04501                      Compound
NAME        N-Acetyl-alpha-D-glucosamine 1-phosphate
FORMULA     C8H16NO9P
MASS        301.0563
REACTION    R00416 R05332 R08193 R08968
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.157       2.7.1.162       2.7.7.23        5.4.2.3
DBLINKS     PubChem: 7115
            ChEBI: 16446
            PDB-CCD: GN1
            3DMET: B01749
            NIKKAJI: J442.512J
ATOM        19
            1   C1y C    30.8927  -21.7750
            2   C1y C    30.8927  -20.3902
            3   C1y C    29.6965  -22.4738
            4   N1b N    32.1265  -22.4738
            5   O2x O    29.6965  -19.7040
            6   O2b O    32.0761  -19.6978
            7   C1y C    28.5068  -21.7750
            8   O1a O    29.6904  -23.8399
            9   C5a C    33.7444  -23.1608
            10  C1y C    28.5068  -20.3902
            11  P1b P    33.4422  -19.6978
            12  O1a O    27.3171  -22.4548
            13  C1a C    33.7635  -24.6028
            14  O5a O    34.9153  -22.4494
            15  C1b C    27.3234  -19.7040
            16  O1c O    34.8207  -19.6978
            17  O1c O    33.4484  -18.3256
            18  O1c O    33.4422  -21.0639
            19  O1a O    27.3234  -18.3381
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 2
            18   15  19 1
            19    7  10 1
///
ENTRY       C04502                      Compound
NAME        N-Acetyl-beta-D-glucosaminyl-glycopeptide
FORMULA     C8H14NO6R
REACTION    R04495
ENZYME      2.4.1.38
DBLINKS     PubChem: 7116
ATOM        16
            1   C1y C     2.4250   -2.9583
            2   C1y C     2.4250   -3.7875
            3   C1y C     3.1454   -4.2000
            4   C1y C     3.8615   -3.7875
            5   C1y C     3.8615   -2.9583
            6   O2x O     3.1454   -2.5417
            7   O1a O     1.7066   -4.2004
            8   N1b N     4.5805   -4.1995
            9   C1b C     1.7066   -2.5413
            10  O1a O     3.1464   -5.0292
            11  O2a O     4.5805   -2.5422
            12  O1a O     0.9877   -2.9576
            13  C5a C     4.5811   -5.0286
            14  C1a C     5.3000   -5.4448
            15  O5a O     3.8628   -5.4458
            16  R   R     5.4083   -2.5417
BOND        16
            1     4   8 1 #Down
            2     2   3 1
            3     1   9 1 #Up
            4     3   4 1
            5     3  10 1 #Up
            6     4   5 1
            7     5  11 1 #Up
            8     5   6 1
            9     9  12 1
            10    6   1 1
            11    8  13 1
            12   13  14 1
            13    2   7 1 #Down
            14   13  15 2
            15    1   2 1
            16   11  16 1
///
ENTRY       C04503                      Compound
NAME        N'-Phosphoguanidinoethyl methyl phosphate
FORMULA     C4H13N3O7P2
MASS        277.0229
REACTION    R04388
ENZYME      2.7.3.7
DBLINKS     PubChem: 7117
            ChEBI: 28968
            NIKKAJI: J2.751.523A
ATOM        16
            1   N1b N    15.0415   -6.9818
            2   P1b P    15.8691   -6.9714
            3   C2c C    14.3208   -7.3956
            4   O1c O    15.8725   -7.7956
            5   O1c O    16.6932   -6.9714
            6   O1c O    15.8725   -6.1473
            7   N1b N    13.6036   -6.9818
            8   N2a N    14.3208   -8.2266
            9   C1b C    12.8829   -7.3956
            10  C1b C    12.1691   -6.9852
            11  O2b O    11.4553   -7.3990
            12  P1b P    10.6346   -7.3956
            13  O2b O     9.8105   -7.3956
            14  O1c O    10.6380   -8.2232
            15  O1c O    10.6380   -6.5714
            16  C1a C     9.3980   -8.1100
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
///
ENTRY       C04504                      Compound
NAME        N3'-Acetyl-2-deoxystreptamine antibiotic
FORMULA     C8H14N2O4R2
REACTION    R04348
ENZYME      2.3.1.81
DBLINKS     PubChem: 7118
            ChEBI: 16844
ATOM        16
            1   C1y C    -0.7655   -0.0793
            2   C1y C    -0.0448   -0.4931
            3   C1y C    -0.7655    0.7483
            4   O2a O    -1.4759   -0.4931
            5   C1x C     0.6793   -0.0793
            6   N1b N    -0.0448   -1.3207
            7   C1y C    -0.0448    1.1655
            8   O1a O    -1.4759    1.1655
            9   R   R    -1.4690   -1.3172
            10  C1y C     0.6793    0.7483
            11  C5a C     0.6690   -1.7345
            12  O2a O    -0.0483    1.9931
            13  N1a N     1.3966    1.1655
            14  C1a C     1.3828   -1.3207
            15  O5a O     0.6690   -2.5586
            16  R   R     0.6655    2.4069
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12   10  13 1 #Down
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16    7  10 1
///
ENTRY       C04505                      Compound
NAME        Polysialic acid acetylated at O-7
FORMULA     (C12H16NO9R)n
REACTION    R04484
ENZYME      2.3.1.136
DBLINKS     PubChem: 7119
ATOM        25
            1   C1y C    36.5051  -21.9059
            2   C1y C    36.5051  -23.4100
            3   C1c C    35.1701  -21.1631
            4   O2x O    37.8401  -21.1631
            5   C1y C    37.8401  -24.1651
            6   N1b N    35.1701  -24.1651
            7   C1b C    33.8350  -21.8934
            8   O7a O    35.1573  -19.6526
            9   C1z C    39.1624  -21.9059
            10  C1x C    39.1624  -23.4100
            11  O1a O    37.8401  -25.6630
            12  C1b C    33.8223  -23.3913
            13  Z   *    31.9445  -21.1444
            14  C6a C    39.9161  -20.6014
            15  O1a O    40.6954  -21.9059
            16  O1a O    32.4874  -24.1403
            17  O6a O    39.1433  -19.2970
            18  O6a O    41.4491  -20.6014
            19  Z   *    42.9183  -21.9059
            20  C5a C    35.1701  -25.5651
            21  R   R    33.9576  -26.2651
            22  O5a O    36.3825  -26.2651
            23  C7a C    33.9449  -18.9526
            24  C1a C    33.9449  -17.5526
            25  O6a O    32.7324  -19.6526
BOND        25
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    7  12 1
            12    7  13 1 #Up
            13    9  14 1 #Up
            14    9  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19    9  10 1
            20    6  20 1
            21   20  21 1
            22   20  22 2
            23    8  23 1
            24   23  24 1
            25   23  25 2
BRACKET     1    33.1100  -22.1900   33.1100  -20.7200
            1    41.7900  -21.1400   41.7900  -22.6100
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  14  15  16  17
            1   18  20  21  22  23  24  25
  REPEAT    1
///
ENTRY       C04506                      Compound
NAME        Protein C-terminal S-farnesyl-L-cysteine
FORMULA     C20H33N2O3SR(C2H2NOR)n
REACTION    R04496
ENZYME      2.1.1.100
DBLINKS     PubChem: 7120
ATOM        32
            1   N1a N    12.9500  -11.2700
            2   C1c C    14.1624  -10.5700
            3   C5a C    15.3749  -11.2700
            4   N1b N    16.5873  -10.5700
            5   C1c C    17.7997  -11.2700
            6   C5a C    19.0122  -10.5700
            7   N1b N    20.2246  -11.2700
            8   C1c C    21.4370  -10.5700
            9   C6a C    22.6495  -11.2700
            10  O6a O    23.8619  -10.5700
            11  R   R    14.1624   -9.1700
            12  C1b C    21.4370   -9.1700
            13  R   R    17.7997  -12.6700
            14  O5a O    15.3749  -12.6700
            15  O5a O    19.0122   -9.1700
            16  O6a O    22.6495  -12.6700
            17  S2a S    22.6495   -8.4700
            18  C1b C    23.8924   -7.7700
            19  C2b C    25.1049   -8.4700
            20  C2c C    26.3173   -7.7700
            21  C1b C    27.5297   -8.4700
            22  C1b C    28.7422   -7.7700
            23  C2b C    29.9546   -8.4700
            24  C2c C    31.1670   -7.7700
            25  C1b C    32.3795   -8.4700
            26  C1b C    33.5919   -7.7700
            27  C2b C    34.8044   -8.4700
            28  C1a C    26.3173   -6.3700
            29  C2c C    36.0168   -7.7700
            30  C1a C    37.2292   -8.4700
            31  C1a C    31.1670   -6.3700
            32  C1a C    36.0168   -6.3700
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 1 #Up
            11    8  12 1 #Up
            12    5  13 1 #Down
            13    3  14 2
            14    6  15 2
            15    9  16 2
            16   12  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   20  28 1
            28   27  29 2
            29   29  30 1
            30   24  31 1
            31   29  32 1
BRACKET     1    16.3100  -13.1600   16.3100   -8.6100
            1    19.3200   -8.6100   19.3200  -13.1600
            1  n
  ORIGINAL  1    4   5   6  13  15
  REPEAT    1
///
ENTRY       C04507                      Compound
NAME        alpha-D-Galactosyl-diphosphoundecaprenol
FORMULA     C61H102O12P2
MASS        1088.6847
REMARK
REACTION    R01535 R08857
ENZYME      2.4.2.-         2.7.8.6
DBLINKS     PubChem: 7121
            ChEBI: 16046
            3DMET: B01750
            NIKKAJI: J2.751.524J
ATOM        75
            1   C1b C    39.1300  -19.7400
            2   C1b C    38.0800  -20.4400
            3   C2c C    36.8200  -19.7400
            4   C1a C    36.8200  -18.3400
            5   C1b C    35.6300  -21.8400
            6   C2b C    35.6300  -20.4400
            7   O2b O    33.8800  -22.8900
            8   C1a C    52.8500  -20.4400
            9   C2c C    51.5900  -19.7400
            10  C2b C    50.3300  -20.4400
            11  C1a C    51.5900  -18.3400
            12  C1b C    49.0700  -19.7400
            13  C1b C    47.8800  -20.4400
            14  C2c C    46.6200  -19.7400
            15  C2b C    45.3600  -20.4400
            16  C1a C    46.6200  -18.3400
            17  C1b C    44.1000  -19.7400
            18  C1b C    42.9100  -20.4400
            19  C2c C    41.6500  -19.7400
            20  C2b C    40.3900  -20.4400
            21  C1a C    41.6500  -18.3400
            22  P1b P    32.4100  -22.8900
            23  O2c O    30.9400  -22.8900
            24  O1c O    32.4100  -21.4200
            25  O1c O    32.4100  -24.3600
            26  P1b P    29.4700  -22.8900
            27  O2b O    28.0000  -22.8900
            28  O1c O    29.4700  -21.4200
            29  O1c O    29.4700  -24.3600
            30  C1y C    26.7876  -23.5900
            31  O2x O    25.5921  -22.8996
            32  C1y C    24.3796  -23.5995
            33  C1y C    24.3794  -24.9995
            34  C1y C    25.5749  -25.6899
            35  C1y C    26.7874  -24.9900
            36  C1b C    23.1671  -22.8995
            37  O1a O    25.5749  -27.0899
            38  O1a O    23.1670  -25.6995
            39  O1a O    27.9998  -25.6900
            40  O1a O    21.9547  -23.5995
            41  C1b C    38.0800  -20.4400
            42  C2c C    36.8200  -19.7400
            43  C1a C    36.8200  -18.3400
            44  C1b C    35.6300  -21.8400
            45  C2b C    35.6300  -20.4400
            46  C1b C    38.0800  -20.4400
            47  C2c C    36.8200  -19.7400
            48  C1a C    36.8200  -18.3400
            49  C1b C    35.6300  -21.8400
            50  C2b C    35.6300  -20.4400
            51  C1b C    38.0800  -20.4400
            52  C2c C    36.8200  -19.7400
            53  C1a C    36.8200  -18.3400
            54  C1b C    35.6300  -21.8400
            55  C2b C    35.6300  -20.4400
            56  C1b C    38.0800  -20.4400
            57  C2c C    36.8200  -19.7400
            58  C1a C    36.8200  -18.3400
            59  C1b C    35.6300  -21.8400
            60  C2b C    35.6300  -20.4400
            61  C1b C    38.0800  -20.4400
            62  C2c C    36.8200  -19.7400
            63  C1a C    36.8200  -18.3400
            64  C1b C    35.6300  -21.8400
            65  C2b C    35.6300  -20.4400
            66  C1b C    38.0800  -20.4400
            67  C2c C    36.8200  -19.7400
            68  C1a C    36.8200  -18.3400
            69  C1b C    35.6300  -21.8400
            70  C2b C    35.6300  -20.4400
            71  C1b C    38.0800  -20.4400
            72  C2c C    36.8200  -19.7400
            73  C1a C    36.8200  -18.3400
            74  C1b C    35.6300  -21.8400
            75  C2b C    35.6300  -20.4400
BOND        75
            1    12  13 1
            2    13  14 1
            3    14  15 2
            4    14  16 1
            5    15  17 1
            6    10  12 1
            7     8   9 1
            8     9  10 2
            9    17  18 1
            10   18  19 1
            11   19  20 2
            12   19  21 1
            13   20   1 1
            14    9  11 1
            15    7  22 1
            16   22  23 1
            17   22  24 1
            18   22  25 2
            19   23  26 1
            20   26  27 1
            21   26  28 1
            22   26  29 2
            23   30  27 1 #Down
            24   30  31 1
            25   31  32 1
            26   32  33 1
            27   33  34 1
            28   34  35 1
            29   30  35 1
            30   32  36 1 #Up
            31   34  37 1 #Up
            32   33  38 1 #Up
            33   35  39 1 #Down
            34   36  40 1
            35    1   2 1
            36    3   4 1
            37    3   2 1
            38    5   6 1
            39    6   3 2
            40    5  41 1
            41   42  43 1
            42   42  41 1
            43   44  45 1
            44   45  42 2
            45   44  46 1
            46   47  48 1
            47   47  46 1
            48   49  50 1
            49   50  47 2
            50   49  51 1
            51   52  53 1
            52   52  51 1
            53   54  55 1
            54   55  52 2
            55   54  56 1
            56   57  58 1
            57   57  56 1
            58   59  60 1
            59   60  57 2
            60   59  61 1
            61   62  63 1
            62   62  61 1
            63   64  65 1
            64   65  62 2
            65   64  66 1
            66   67  68 1
            67   67  66 1
            68   69  70 1
            69   70  67 2
            70   69  71 1
            71   72  73 1
            72   72  71 1
            73   74  75 1
            74   75  72 2
            75   74   7 1
BRACKET     1    35.3500  -22.9600   35.3500  -17.7100
            1    38.2900  -17.7100   38.2900  -22.9600
            1  8
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1   41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56
            1   57  58  59  60  61  62  63  64  65  66  67  68  69  70  71  72
            1   73  74  75
///
ENTRY       C04508                      Compound
NAME        alpha-D-Glucosylpoly(glycerol phosphate)
FORMULA     C3H9O6P(C9H17O10P)n
REACTION    R04041
ENZYME      2.4.1.52
DBLINKS     PubChem: 7122
            ChEBI: 27602
ATOM        30
            1   O1a O    19.5300  -21.4200
            2   C1b C    20.7424  -20.7200
            3   C1c C    21.9549  -21.4200
            4   C1b C    23.1673  -20.7200
            5   O2b O    24.3797  -21.4200
            6   O1a O    21.9549  -22.8200
            7   P1b P    25.7797  -21.4200
            8   O1c O    25.7797  -22.8200
            9   O1c O    25.7797  -20.0200
            10  O2b O    27.1797  -21.4200
            11  C1b C    28.3724  -20.7200
            12  C1c C    29.5849  -21.4200
            13  C1b C    30.7973  -20.7200
            14  O2b O    32.0097  -21.4200
            15  O2a O    29.5849  -22.8200
            16  P1b P    33.4097  -21.4200
            17  O1c O    33.4097  -22.8200
            18  O1c O    34.8097  -21.4200
            19  O1c O    33.4097  -20.0200
            20  C1y C    29.5849  -24.2200
            21  O2x O    28.3914  -24.9093
            22  C1y C    28.3916  -26.3093
            23  C1y C    29.6042  -27.0091
            24  C1y C    30.7976  -26.3198
            25  C1y C    30.7974  -24.9198
            26  C1b C    27.1792  -27.0093
            27  O1a O    32.0101  -27.0198
            28  O1a O    25.9668  -26.3093
            29  O1a O    29.6042  -28.4091
            30  O1a O    32.0099  -24.2198
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 2
            8     7   9 1
            9     7  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 2
            17   16  18 1
            18   16  19 1
            19   20  15 1 #Down
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   20  25 1
            26   22  26 1 #Up
            27   24  27 1 #Up
            28   26  28 1
            29   23  29 1 #Down
            30   25  30 1 #Down
BRACKET     1    26.7400  -23.4500   26.7400  -19.3900
            1    33.6700  -19.3200   33.6700  -23.3100
            1  n
  ORIGINAL  1   10  11  12  13  14  15  16  17  19  20  21  22  23  24  25  26
            1   27  28  29  30
  REPEAT    1
///
ENTRY       C04509                      Compound
NAME        di-trans,poly-cis-Decaprenyl diphosphate;
            ditrans,heptacis-Decaprenyl diphosphate
FORMULA     C50H84O7P2
MASS        858.5692
REACTION    R07269 R08753
ENZYME      2.5.1.31
DBLINKS     PubChem: 7123
            ChEBI: 18239
            NIKKAJI: J2.751.525H
ATOM        59
            1   C1b C    18.3400  -17.2900
            2   C1b C    17.2900  -17.9900
            3   C2c C    16.0300  -17.2900
            4   C1a C    16.0300  -15.8900
            5   C1b C    14.8400  -19.3900
            6   C2b C    14.8400  -17.9900
            7   O2b O    13.0900  -20.4400
            8   C1a C    32.0600  -17.9900
            9   C2c C    30.8000  -17.2900
            10  C2b C    29.5400  -17.9900
            11  C1a C    30.8000  -15.8900
            12  C1b C    28.2800  -17.2900
            13  C1b C    27.0900  -17.9900
            14  C2c C    25.8300  -17.2900
            15  C2b C    24.5700  -17.9900
            16  C1a C    25.8300  -15.8900
            17  C1b C    23.3100  -17.2900
            18  C1b C    22.1200  -17.9900
            19  C2c C    20.8600  -17.2900
            20  C2b C    19.6000  -17.9900
            21  C1a C    20.8600  -15.8900
            22  P1b P    11.6200  -20.4400
            23  O2c O    10.1500  -20.4400
            24  O1c O    11.6200  -18.9700
            25  O1c O    11.6200  -21.9100
            26  P1b P     8.6800  -20.4400
            27  O1c O     7.2100  -20.4400
            28  O1c O     8.6800  -18.9700
            29  O1c O     8.6800  -21.9100
            30  C1b C    17.2900  -17.9900
            31  C2c C    16.0300  -17.2900
            32  C1a C    16.0300  -15.8900
            33  C1b C    14.8400  -19.3900
            34  C2b C    14.8400  -17.9900
            35  C1b C    17.2900  -17.9900
            36  C2c C    16.0300  -17.2900
            37  C1a C    16.0300  -15.8900
            38  C1b C    14.8400  -19.3900
            39  C2b C    14.8400  -17.9900
            40  C1b C    17.2900  -17.9900
            41  C2c C    16.0300  -17.2900
            42  C1a C    16.0300  -15.8900
            43  C1b C    14.8400  -19.3900
            44  C2b C    14.8400  -17.9900
            45  C1b C    17.2900  -17.9900
            46  C2c C    16.0300  -17.2900
            47  C1a C    16.0300  -15.8900
            48  C1b C    14.8400  -19.3900
            49  C2b C    14.8400  -17.9900
            50  C1b C    17.2900  -17.9900
            51  C2c C    16.0300  -17.2900
            52  C1a C    16.0300  -15.8900
            53  C1b C    14.8400  -19.3900
            54  C2b C    14.8400  -17.9900
            55  C1b C    17.2900  -17.9900
            56  C2c C    16.0300  -17.2900
            57  C1a C    16.0300  -15.8900
            58  C1b C    14.8400  -19.3900
            59  C2b C    14.8400  -17.9900
BOND        58
            1    12  13 1
            2    13  14 1
            3    14  15 2
            4    14  16 1
            5    15  17 1
            6    10  12 1
            7     8   9 1
            8     9  10 2
            9    17  18 1
            10   18  19 1
            11   19  20 2
            12   19  21 1
            13   20   1 1
            14    9  11 1
            15    7  22 1
            16   22  23 1
            17   22  24 1
            18   22  25 2
            19   23  26 1
            20   26  27 1
            21   26  28 1
            22   26  29 2
            23    1   2 1
            24    3   4 1
            25    3   2 1
            26    5   6 1
            27    6   3 2
            28    5  30 1
            29   31  32 1
            30   31  30 1
            31   33  34 1
            32   34  31 2
            33   33  35 1
            34   36  37 1
            35   36  35 1
            36   38  39 1
            37   39  36 2
            38   38  40 1
            39   41  42 1
            40   41  40 1
            41   43  44 1
            42   44  41 2
            43   43  45 1
            44   46  47 1
            45   46  45 1
            46   48  49 1
            47   49  46 2
            48   48  50 1
            49   51  52 1
            50   51  50 1
            51   53  54 1
            52   54  51 2
            53   53  55 1
            54   56  57 1
            55   56  55 1
            56   58  59 1
            57   59  56 2
            58   58   7 1
BRACKET     1    14.5600  -20.5100   14.5600  -15.2600
            1    17.5700  -15.2600   17.5700  -20.5100
            1  7
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1   30  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45
            1   46  47  48  49  50  51  52  53  54  55  56  57  58  59
///
ENTRY       C04510                      Compound
NAME        tRNA 3-(3-amino-3-carboxypropyl)-uridine
FORMULA     C13H20N3O11P(C5H8O6PR)n(C5H8O6PR)n
REACTION    R03019
ENZYME      2.5.1.25
DBLINKS     PubChem: 7124
ATOM        54
            1   C1y C    18.3400  -23.3100
            2   C1y C    19.7400  -23.3100
            3   C1y C    20.1600  -21.9800
            4   C1y C    19.0400  -21.1400
            5   O2x O    17.9200  -21.9800
            6   O2b O    20.7200  -24.2900
            7   C1b C    17.1500  -24.0100
            8   R   R    18.3400  -19.9500
            9   O2b O    15.7500  -24.0100
            10  P1b P    14.3500  -24.0100
            11  O1c O    14.3500  -25.4100
            12  O1c O    14.3500  -22.6100
            13  O1c O    12.9500  -24.0100
            14  C1y C    27.6500  -23.5900
            15  C1y C    29.0500  -23.5900
            16  C1y C    29.4700  -22.2600
            17  C1y C    28.3500  -21.4200
            18  O2x O    27.2300  -22.2600
            19  O2b O    29.8200  -24.4300
            20  C1b C    26.4600  -24.2900
            21  O2b O    25.0600  -24.2900
            22  P1b P    23.6600  -24.2900
            23  O1c O    23.6600  -25.6900
            24  O1c O    23.6600  -22.8900
            25  C1y C    36.3300  -23.7300
            26  C1y C    37.7300  -23.7300
            27  C1y C    38.1500  -22.4000
            28  C1y C    37.0300  -21.5600
            29  O2x O    35.9100  -22.4000
            30  O1a O    38.7100  -24.7100
            31  C1b C    35.1400  -24.4300
            32  R   R    36.3300  -20.3700
            33  O2b O    33.7400  -24.4300
            34  P1b P    32.3400  -24.4300
            35  O1c O    32.3400  -25.8300
            36  O1c O    32.3400  -23.0300
            37  O1a O    21.1499  -20.9901
            38  O1a O    30.4599  -21.2701
            39  O1a O    39.1399  -21.4101
            40  C8x C    26.5300  -17.7800
            41  C8x C    26.5300  -19.1800
            42  N4y N    27.7424  -19.8800
            43  C8y C    28.9549  -19.1800
            44  N4y N    28.9549  -17.7800
            45  C8y C    27.7424  -17.0800
            46  O5x O    30.1673  -19.8800
            47  O5x O    27.7424  -15.6800
            48  C1b C    30.1673  -17.0800
            49  C1b C    31.3798  -17.7800
            50  C1c C    32.5922  -17.0800
            51  N1a N    32.5922  -15.6800
            52  C6a C    33.8046  -17.7800
            53  O6a O    33.8046  -19.1800
            54  O6a O    34.7946  -16.7901
BOND        57
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39    3  37 1 #Down
            40   16  38 1 #Down
            41   27  39 1 #Down
            42   40  41 2
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   40  45 1
            48   43  46 2
            49   45  47 2
            50   17  42 1 #Up
            51   44  48 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   50  52 1
            56   52  53 2
            57   52  54 1
BRACKET     1    14.0000  -26.6700   14.0000  -19.3200
            1    22.1200  -19.3200   22.1200  -26.6700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  38
  REPEAT    1
            2    31.9900  -27.0900   31.9900  -19.7400
            2    40.1100  -19.7400   40.1100  -27.0900
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  40
  REPEAT    2
///
ENTRY       C04511                      Compound
NAME        tRNA(Asp)-O-5''-beta-D-mannosylqueuosine
FORMULA     C33H49N5O24P2R2(C5H8O6PR)n(C5H8O6PR)n
REACTION    R04082
ENZYME      2.4.1.110
DBLINKS     PubChem: 7125
ATOM        92
            1   N4y N     0.6000    0.3138
            2   C8y C     0.7069    0.8379
            3   C1y C     0.0862    0.1448
            4   C8x C     1.0655    0.0483
            5   C8y C     1.2379    0.8931
            6   N5x N     0.3897    1.2690
            7   C1y C    -0.0793   -0.3690
            8   O2x O    -0.3724    0.4793
            9   C8y C     1.4586    0.4034
            10  C8y C     1.4552    1.3828
            11  C8y C     0.6103    1.7586
            12  C1y C    -0.6414   -0.3690
            13  O1a O     0.2517   -0.8172
            14  C1y C    -0.8103    0.1586
            15  C1b C     1.9172    0.1379
            16  N4x N     1.1379    1.8138
            17  O5x O     1.9862    1.4379
            18  N1a N     0.2931    2.1862
            19  O2b O    -1.0310   -1.0897
            20  C1b C    -1.0793    0.7172
            21  N1b N     1.9138   -0.3828
            22  P1b P    -1.0310   -1.6448
            23  O2b O    -1.6310    0.7172
            24  C1y C     2.2828   -0.7552
            25  O2b O    -0.1690   -1.6414
            26  O1c O    -1.0310   -2.2000
            27  O1c O    -1.5862   -1.6448
            28  P1b P    -2.5517    0.7172
            29  C1y C     2.8000   -0.7310
            30  C2x C     2.1414   -1.2621
            31  C1b C     0.4069   -1.6414
            32  O2b O    -2.5517    1.2655
            33  O1c O    -2.5517    0.1621
            34  O1c O    -3.1000    0.7172
            35  O2a O     2.7966   -0.2103
            36  C1y C     2.9862   -1.2138
            37  C2x C     2.5793   -1.5448
            38  C1y C     0.6931   -2.1414
            39  C1y C    -2.5483    1.8172
            40  C1y C     3.0552    0.2414
            41  O1a O     3.4862   -1.3552
            42  C1y C     0.8379   -2.6966
            43  O2x O     1.1724   -1.8310
            44  C1y C    -2.7241    2.3414
            45  C1y C    -1.9828    1.8172
            46  O2x O     3.5793    0.2448
            47  C1y C     2.7931    0.6931
            48  C1y C     1.4103   -2.7241
            49  O2b O     0.4724   -3.1414
            50  C1y C     1.6207   -2.1897
            51  O2x O    -2.2759    2.6655
            52  C1b C    -3.0655    2.8103
            53  C1y C    -1.8241    2.3345
            54  O1a O    -1.6586    1.3724
            55  C1y C     3.8379    0.6931
            56  C1y C     3.0552    1.1448
            57  O1a O     2.2724    0.6931
            58  O1a O     1.7276   -3.2103
            59  P1b P     0.4690   -3.7172
            60  R   R     2.1793   -2.0379
            61  O2b O    -3.6414    2.8138
            62  R   R    -1.2966    2.5069
            63  C1y C     3.5759    1.1483
            64  C1b C     4.3586    0.6966
            65  O1a O     2.7931    1.6000
            66  O2b O     1.3759   -3.7172
            67  O1c O     0.4690   -4.2966
            68  O1c O    -0.1069   -3.7172
            69  P1b P    -4.5034    2.8172
            70  O1a O     3.8379    1.6000
            71  O1a O     4.6172    1.1483
            72  C1b C     1.9517   -3.7172
            73  O2b O    -4.5069    3.3931
            74  O1c O    -4.5069    2.2414
            75  O1c O    -5.0793    2.8172
            76  C1y C     2.2345   -4.2172
            77  C1y C    -4.3552    3.9552
            78  O2x O     2.7138   -3.9069
            79  C1y C     2.3828   -4.7724
            80  C1y C    -4.5345    4.5000
            81  C1y C    -3.7793    3.9552
            82  C1y C     3.1586   -4.2655
            83  C1y C     2.9552   -4.8035
            84  O1a O     2.0172   -5.2207
            85  O2x O    -4.0690    4.8379
            86  C1b C    -5.0828    4.6793
            87  C1y C    -3.6034    4.5000
            88  O1a O    -3.4448    3.4897
            89  R   R     3.7172   -4.1172
            90  O1a O     3.2690   -5.2897
            91  O1a O    -5.5862    4.3966
            92  R   R    -3.0552    4.6828
BOND        100
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 1
            18   12  19 1 #Down
            19   14  20 1 #Up
            20   15  21 1
            21   19  22 1
            22   20  23 1
            23   24  21 1 #Down
            24   22  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 1
            29   24  30 1
            30   25  31 1
            31   28  32 1
            32   28  33 1
            33   28  34 2
            34   29  35 1 #Up
            35   29  36 1
            36   30  37 2
            37   38  31 1 #Up
            38   39  32 1 #Down
            39   40  35 1 #Up
            40   36  41 1 #Up
            41   38  42 1
            42   38  43 1
            43   39  44 1
            44   39  45 1
            45   40  46 1
            46   40  47 1
            47   42  48 1
            48   42  49 1 #Down
            49   43  50 1
            50   44  51 1
            51   44  52 1 #Up
            52   45  53 1
            53   45  54 1 #Down
            54   46  55 1
            55   47  56 1
            56   47  57 1 #Up
            57   48  58 1 #Down
            58   49  59 1
            59   50  60 1 #Up
            60   52  61 1
            61   53  62 1 #Up
            62   55  63 1
            63   55  64 1 #Up
            64   56  65 1 #Up
            65   59  66 1
            66   59  67 1
            67   59  68 2
            68   61  69 1
            69   63  70 1 #Down
            70   64  71 1
            71   66  72 1
            72   69  73 1
            73   69  74 1
            74   69  75 2
            75   76  72 1 #Up
            76   77  73 1 #Down
            77   76  78 1
            78   76  79 1
            79   77  80 1
            80   77  81 1
            81   78  82 1
            82   79  83 1
            83   79  84 1 #Down
            84   80  85 1
            85   80  86 1 #Up
            86   81  87 1
            87   81  88 1 #Down
            88   82  89 1 #Up
            89   83  90 1 #Down
            90   86  91 1
            91   87  92 1 #Up
            92    5   9 1
            93   11  16 1
            94   12  14 1
            95   36  37 1
            96   48  50 1
            97   51  53 1
            98   56  63 1
            99   82  83 1
            100  85  87 1
BRACKET     1    -4.0828    2.5310   -4.0828    3.1138
            1    -2.0931    1.0103   -2.0931    0.4276
            1  n
  ORIGINAL  1   28  32  33  34  39  44  45  51  52  53  54  61  62
  REPEAT    1
            2    -0.6103   -1.9310   -0.6103   -1.3448
            2     0.9034   -3.4207    0.9034   -4.0069
            2  n
  ORIGINAL  2   25  31  38  42  43  48  49  50  58  59  60  67  68
  REPEAT    2
///
ENTRY       C04512                      Compound
NAME        trans,trans-2,3,4,5-Tetradehydroacyl-CoA
FORMULA     C26H39N7O17P3SR
REACTION    R04319
ENZYME      1.3.1.34
DBLINKS     PubChem: 7126
            ChEBI: 17157
ATOM        55
            1   N4y N     0.4034    2.5241
            2   C1y C     0.1241    1.3448
            3   C8y C    -0.7793    2.5241
            4   C8x C     0.4069    3.2069
            5   C1y C    -0.0828    0.7103
            6   O2x O    -0.4379    1.7517
            7   C8y C    -0.7793    3.2069
            8   N5x N    -1.3759    2.1759
            9   N5x N    -0.1862    3.5517
            10  C1y C    -0.7724    0.7103
            11  O1a O     0.3172    0.1621
            12  C1y C    -0.9897    1.3552
            13  C8y C    -1.3759    3.5483
            14  C8x C    -1.9621    2.5241
            15  O2b O    -1.1207    0.2241
            16  C1b C    -1.6241    1.5552
            17  N5x N    -1.9621    3.2069
            18  N1a N    -1.3759    4.2241
            19  P1b P    -1.8414    0.2276
            20  O2b O    -2.6000    1.1035
            21  O1c O    -1.7897    0.8724
            22  O1c O    -2.5035    0.2103
            23  O1c O    -1.8483   -0.4517
            24  P1b P    -3.6310    1.1035
            25  O2c O    -3.6310   -0.3310
            26  O1c O    -3.6276    1.7897
            27  O1c O    -4.3897    1.1000
            28  P1b P    -3.6276   -1.7103
            29  O2b O    -2.9207   -1.7172
            30  O1c O    -3.6379   -2.5138
            31  O1c O    -4.2793   -1.7172
            32  C1b C    -2.3379   -1.3586
            33  C1d C    -1.7517   -1.7000
            34  C1c C    -0.9138   -1.3379
            35  C1a C    -1.7586   -2.3000
            36  C1a C    -1.7655   -0.9966
            37  C5a C    -0.3276   -1.6759
            38  O1a O    -0.9138   -0.6586
            39  N1b N     0.2586   -1.3379
            40  O5a O    -0.3276   -2.3552
            41  C1b C     0.8448   -1.6759
            42  C1b C     1.4310   -1.3379
            43  C5a C     2.0207   -1.6759
            44  N1b N     2.6069   -1.3379
            45  O5a O     2.0207   -2.3517
            46  C1b C     3.1931   -1.6759
            47  C1b C     3.7793   -1.3379
            48  S2a S     4.3655   -1.6759
            49  C5a C     4.9552   -1.3379
            50  C2b C     5.5414   -1.6759
            51  O5a O     4.9517   -0.6586
            52  C2b C     6.1276   -1.3345
            53  C2b C     6.7138   -1.6759
            54  C2b C     7.3000   -1.3345
            55  R   R     7.8862   -1.6759
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 2
            54   54  55 1
            55    7   9 1
            56   10  12 1
            57   14  17 1
///
ENTRY       C04514                      Compound
NAME        (1S,2S)-1,2-Dihydronaphthalene-1,2-diol;
            trans-1,2-Dihydronaphthalene-1,2-diol
FORMULA     C10H10O2
MASS        162.0681
ENZYME      1.14.12.12
DBLINKS     PubChem: 7127
            ChEBI: 28809
            NIKKAJI: J81.529B
ATOM        12
            1   C8y C    17.3726  -17.2136
            2   C8y C    17.3726  -18.6138
            3   C1y C    18.5883  -16.5008
            4   C8x C    16.1570  -16.5198
            5   C2x C    18.5947  -19.3203
            6   C8x C    16.1570  -19.3203
            7   C1y C    19.8103  -17.2071
            8   O1a O    18.6520  -15.3296
            9   C8x C    14.9604  -17.2136
            10  C2x C    19.7913  -18.6647
            11  C8x C    14.9604  -18.6138
            12  O1a O    21.0132  -16.5198
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    7  10 1
            13    9  11 1
///
ENTRY       C04515                      Compound
NAME        (3S)-3-Hydroxyacyl-N-acylthioethanolamine
FORMULA     C6H9NO3SR2
DBLINKS     PubChem: 7128
ATOM        13
            1   S2a S     0.3862    0.2483
            2   C5a C     1.0379   -0.1276
            3   C1b C    -0.2621   -0.1276
            4   C1b C     1.6862    0.2483
            5   O5a O     1.0345   -0.8759
            6   C1b C    -0.9103    0.2483
            7   C1c C     2.3345   -0.1241
            8   N1b N    -1.9483   -0.1621
            9   O1a O     2.9828    0.2552
            10  R   R     2.3345   -0.8724
            11  C5a C    -2.6759    0.3069
            12  O5a O    -3.3241   -0.0724
            13  R   R    -2.6759    1.0552
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1 #Up
            9     7  10 1
            10    8  11 1
            11   11  12 2
            12   11  13 1
///
ENTRY       C04516                      Compound
NAME        1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose;
            1,2,3,6-Tetra-O-galloyl-beta-D-glucose
FORMULA     C34H28O22
MASS        788.1072
REACTION    R04498
ENZYME      2.3.1.143
DBLINKS     CAS: 79886-50-3
            PubChem: 7129
            ChEBI: 17527
            NIKKAJI: J338.242G
ATOM        56
            1   C1y C     0.4379    0.6759
            2   C1y C    -0.2172    0.2966
            3   C1y C     0.4379    1.4241
            4   O7a O     1.0897    0.3000
            5   C1y C    -0.8690    0.6759
            6   O7a O    -0.2207   -0.4552
            7   O2x O    -0.2172    1.7966
            8   O7a O     1.0897    1.7966
            9   C7a C     1.0862   -0.4517
            10  C1y C    -0.8690    1.4241
            11  O1a O    -1.5103    0.2966
            12  C7a C    -0.8690   -0.8310
            13  C7a C     1.7379    2.1724
            14  C8y C     1.7379   -0.8241
            15  O6a O     0.4379   -0.8276
            16  C1b C    -1.5103    1.7966
            17  C8y C    -0.8862   -1.5448
            18  O6a O    -1.5241   -0.4621
            19  C8y C     2.3862    1.7966
            20  O6a O     1.7448    2.9207
            21  C8x C     1.7379   -1.5828
            22  C8x C     2.3862   -0.4517
            23  O7a O    -2.0862    1.3138
            24  C8x C    -1.5345   -1.9345
            25  C8x C    -0.2310   -1.9069
            26  C8x C     2.3862    1.0379
            27  C8x C     3.0448    2.1690
            28  C8y C     2.3862   -1.9655
            29  C8y C     3.0448   -0.8241
            30  C7a C    -2.7345    1.6897
            31  C8y C    -1.5276   -2.6897
            32  C8y C    -0.2103   -2.6621
            33  C8y C     3.0448    0.6552
            34  C8y C     3.6966    1.7966
            35  C8y C     3.0448   -1.5828
            36  O1a O     2.3828   -2.7172
            37  O1a O     3.6931   -0.4483
            38  C8y C    -3.3828    1.3172
            39  O6a O    -2.7379    2.4414
            40  C8y C    -0.8621   -3.0552
            41  O1a O    -2.1724   -3.0724
            42  O1a O     0.4448   -3.0241
            43  C8y C     3.6828    1.0586
            44  O1a O     3.0483   -0.0966
            45  O1a O     4.3448    2.1690
            46  O1a O     3.6931   -1.9586
            47  C8x C    -3.3828    0.5586
            48  C8x C    -4.0345    1.6897
            49  O1a O    -0.8759   -3.9241
            50  O1a O     4.3448    0.6655
            51  C8y C    -4.0345    0.1759
            52  C8y C    -4.6931    1.3172
            53  C8y C    -4.6931    0.5586
            54  O1a O    -4.0310   -0.5759
            55  O1a O    -5.3414    1.6931
            56  O1a O    -5.3414    0.1828
BOND        60
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 2
            20   14  21 1
            21   14  22 2
            22   16  23 1
            23   17  24 1
            24   17  25 2
            25   19  26 2
            26   19  27 1
            27   21  28 2
            28   22  29 1
            29   23  30 1
            30   24  31 2
            31   25  32 1
            32   26  33 1
            33   27  34 2
            34   28  35 1
            35   28  36 1
            36   29  37 1
            37   30  38 1
            38   30  39 2
            39   31  40 1
            40   31  41 1
            41   32  42 1
            42   33  43 2
            43   33  44 1
            44   34  45 1
            45   35  46 1
            46   38  47 1
            47   38  48 2
            48   40  49 1
            49   43  50 1
            50   47  51 2
            51   48  52 1
            52   51  53 1
            53   51  54 1
            54   52  55 1
            55   53  56 1
            56    7  10 1
            57   29  35 2
            58   32  40 2
            59   34  43 1
            60   52  53 2
///
ENTRY       C04517                      Compound
NAME        1-(1-Alkenyl)-sn-glycero-3-phosphocholine;
            1-Alkenyl-sn-glycero-3-phosphocholine;
            1-Alkenylglycerophosphocholine;
            1-O-Alk-1-enyl-glycero-3-phosphocholine
FORMULA     C10H22NO6PR
REMARK
REACTION    R02745 R03107 R03109
PATHWAY     ko00565  Ether lipid metabolism
ENZYME      2.3.1.25        2.3.1.104       3.1.1.4         3.3.2.2
DBLINKS     PubChem: 7130
            ChEBI: 17832
ATOM        19
            1   O2b O    29.1341  -21.7766
            2   P1b P    27.7964  -21.7766
            3   C1b C    29.7940  -22.9214
            4   O2b O    26.4763  -21.7824
            5   O1c O    27.7964  -20.4389
            6   O1c O    27.7964  -23.1025
            7   C1b C    31.1317  -22.9214
            8   C1b C    25.3198  -21.1165
            9   N1d N    31.7917  -24.0780 #+
            10  C1c C    25.3198  -19.7847
            11  C1a C    33.5791  -24.1014
            12  C1a C    30.9681  -25.5383
            13  C1a C    32.7264  -25.5851
            14  C1b C    24.1690  -19.1188
            15  O1a O    26.4763  -19.1188
            16  O2a O    24.1690  -17.7871
            17  C2b C    23.0125  -17.1212
            18  C2b C    21.8619  -17.7871
            19  R   R    20.7169  -17.1212
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   10  15 1 #Up
            15   14  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
///
ENTRY       C04518                      Compound
NAME        17alpha,20alpha-Dihydroxypregn-4-en-3-one
FORMULA     C21H32O3
MASS        332.2351
REACTION    R03325
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.149
DBLINKS     CAS: 652-69-7
            PubChem: 7131
            ChEBI: 16418
            3DMET: B01751
            NIKKAJI: J396.241E
ATOM        24
            1   C1y C    19.0729  -18.6321
            2   C1y C    20.3346  -17.9342
            3   C1y C    17.8172  -17.9466
            4   C1x C    19.0542  -20.0400
            5   C1z C    20.2709  -16.5634
            6   C1x C    22.6480  -17.9466
            7   C1z C    16.7139  -18.6383
            8   C1x C    17.8749  -16.5758
            9   C1x C    17.8996  -20.6821
            10  C1z C    21.4626  -15.8719
            11  C1x C    19.0666  -15.8781
            12  C1a C    20.0526  -15.1989
            13  C1x C    22.6543  -16.5697
            14  C2y C    16.7139  -19.9968
            15  C1x C    15.5346  -17.9652
            16  C1a C    16.4237  -17.1316
            17  C1c C    21.4687  -14.5320
            18  O1a O    22.8026  -15.8719
            19  C2x C    15.5346  -20.6821
            20  C1x C    14.3675  -18.6383
            21  C1a C    20.3077  -13.8526
            22  O1a O    22.6357  -13.8650
            23  C5x C    14.3675  -19.9968
            24  O5x O    13.2066  -20.6637
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1 #Up
            17   10  18 1 #Down
            18   14  19 2
            19   15  20 1
            20   17  21 1
            21   17  22 1 #Down
            22   19  23 1
            23   23  24 2
            24    8  11 1
            25    9  14 1
            26   10  13 1
            27   20  23 1
///
ENTRY       C04520                      Compound
NAME        1D-myo-Inositol 3,4,5,6-tetrakisphosphate;
            D-myo-Inositol 3,4,5,6-tetrakisphosphate;
            Inositol 3,4,5,6-tetrakisphosphate
FORMULA     C6H16O18P4
MASS        499.9287
REACTION    R03479
PATHWAY     ko00562  Inositol phosphate metabolism
ENZYME      2.7.1.134
DBLINKS     PubChem: 7132
            ChEBI: 15844
            3DMET: B01752
            NIKKAJI: J709.342J
ATOM        28
            1   P1b P     0.9690    1.2345
            2   O2b O     0.9690    0.4862
            3   O1c O     1.7207    1.2345
            4   O1c O     0.9690    1.9862
            5   O1c O     0.2172    1.2345
            6   C1y C     0.1138    0.2759
            7   C1y C     0.1138   -0.4828
            8   C1y C    -0.5448    0.6517
            9   C1y C    -0.5448   -0.8655
            10  O2b O     0.7621   -0.8552
            11  C1y C    -1.1931    0.2759
            12  O2b O    -0.5448    1.3966
            13  C1y C    -1.1931   -0.4828
            14  O2b O    -0.5483   -1.6103
            15  P1b P     1.5103   -0.8552
            16  O1a O    -1.8448    0.6517
            17  P1b P    -0.5448    2.1483
            18  O1a O    -1.8448   -0.8552
            19  P1b P    -0.5483   -2.3621
            20  O1c O     2.2621   -0.8552
            21  O1c O     1.5103   -0.1069
            22  O1c O     1.5103   -1.6069
            23  O1c O     0.2069    2.1483
            24  O1c O    -0.5448    2.8966
            25  O1c O    -1.2931    2.1483
            26  O1c O     0.2034   -2.3621
            27  O1c O    -0.5483   -3.1103
            28  O1c O    -1.2966   -2.3621
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1 #Up
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   15  22 2
            22   17  23 1
            23   17  24 1
            24   17  25 2
            25   19  26 1
            26   19  27 1
            27   19  28 2
            28   11  13 1
///
ENTRY       C04521                      Compound
NAME        2,7-Anhydro-alpha-N-acetylneuraminic acid
FORMULA     C11H17NO8
MASS        291.0954
DBLINKS     PubChem: 7133
            ChEBI: 28695
            NIKKAJI: J384.431E
ATOM        20
            1   C1z C    16.4763  -17.1854
            2   O2x O    17.0242  -15.4435
            3   O2x O    17.5663  -16.5566
            4   C1x C    16.4763  -18.4542
            5   C6a C    15.3037  -16.4702
            6   C1y C    19.5850  -15.4378
            7   C1y C    18.6679  -17.1854
            8   C1y C    17.5663  -19.0945
            9   O6a O    15.2973  -15.2185
            10  O6a O    14.2311  -17.0527
            11  C1c C    19.5850  -14.1105
            12  C1y C    18.6679  -18.4542
            13  O1a O    17.5606  -20.3519
            14  C1b C    20.4791  -13.2280
            15  O1a O    18.3334  -14.1046
            16  N1b N    20.2384  -19.4421
            17  O1a O    21.6902  -13.5567
            18  C5a C    20.2442  -20.6937
            19  C1a C    21.3343  -21.3225
            20  O5a O    19.1598  -21.3282
BOND        21
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1 #Up
            13   11  14 1
            14   11  15 1
            15   12  16 1 #Down
            16   14  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20    7   6 1 #Up
            21    8  12 1
///
ENTRY       C04522                      Compound
NAME        2-Chloro-2,5-dihydro-5-oxofuran-2-acetate;
            5-Chloro-2,5-dihydro-2-oxofuran-5-acetate;
            2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate
FORMULA     C6H5ClO4
MASS        175.9876
REACTION    R04259 R04500
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
ENZYME      5.5.1.7
DBLINKS     PubChem: 7134
            ChEBI: 17337
            3DMET: B00726
            NIKKAJI: J316.368G
ATOM        11
            1   C1z C    17.9900  -17.2200
            2   O7x O    16.8488  -17.8782
            3   C2x C    17.9900  -15.9037
            4   C1b C    19.1252  -17.8782
            5   X   Cl   17.9900  -18.7403
            6   C7x C    15.7195  -17.2200
            7   C2x C    15.7195  -15.9037
            8   C6a C    20.2664  -17.2200
            9   O6a O    14.5845  -17.8721
            10  O6a O    21.3955  -17.8782
            11  O6a O    20.3305  -15.9037
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    6   7 1
///
ENTRY       C04524                      Compound
NAME        2-Protocatechoylphloroglucinolcarboxylate;
            2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate
FORMULA     C14H10O8
MASS        306.0376
REACTION    R02156
ENZYME      1.13.11.24
DBLINKS     PubChem: 7135
            ChEBI: 16068
            3DMET: B00727
            NIKKAJI: J1.179.476I
ATOM        22
            1   C8y C    30.6330  -15.9173
            2   C8x C    31.8449  -16.6149
            3   C8y C    33.0584  -15.9202
            4   C8y C    33.0601  -14.5209
            5   C8x C    31.8482  -13.8162
            6   C8x C    30.6347  -14.5180
            7   C8y C    24.5805  -16.6218
            8   C8x C    24.5805  -18.0240
            9   C8y C    25.7987  -18.7286
            10  C8y C    27.0098  -18.0240
            11  C8y C    27.0098  -16.6218
            12  C8x C    25.7987  -15.9242
            13  O7a O    28.2162  -15.9242
            14  C7a C    29.4210  -16.6149
            15  O6a O    29.4241  -17.6669
            16  C6a C    28.2162  -18.7286
            17  O1a O    25.8554  -20.1307
            18  O1a O    23.3657  -15.9237
            19  O1a O    34.2761  -13.8177
            20  O6a O    29.6184  -18.7286
            21  O6a O    28.2093  -20.1307
            22  O1a O    34.2648  -16.6206
BOND        23
            1    10  11 1
            2    11  12 2
            3    12   7 1
            4     6   1 2
            5    11  13 1
            6    13  14 1
            7    14   1 1
            8     1   2 1
            9    14  15 2
            10    2   3 2
            11   10  16 1
            12    3   4 1
            13    9  17 1
            14    4   5 2
            15    7  18 1
            16    5   6 1
            17    7   8 2
            18    4  19 1
            19    8   9 1
            20   16  20 1
            21    9  10 2
            22   16  21 2
            23    3  22 1
///
ENTRY       C04525                      Compound
NAME        Fecosterol;
            24-Methylene-5alpha-cholest-8-en-3beta-ol
FORMULA     C28H46O
MASS        398.3549
REMARK
REACTION    R04427 R07497
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.1.1.41
DBLINKS     CAS: 516-86-9
            PubChem: 7136
            ChEBI: 17038
            KNApSAcK: C00023751
            3DMET: B01753
            NIKKAJI: J16.117I
ATOM        29
            1   C1y C    22.5907  -16.8872
            2   C2y C    21.4019  -17.5771
            3   C1z C    22.5970  -15.5135
            4   C1x C    24.9747  -16.8626
            5   C2y C    20.2192  -16.8996
            6   C1x C    21.4535  -19.0556
            7   C1y C    23.7858  -14.8236
            8   C1x C    21.3958  -14.8360
            9   C1a C    22.3437  -14.1027
            10  C1x C    24.9747  -15.5198
            11  C1z C    19.0488  -17.5895
            12  C1x C    20.2070  -15.5259
            13  C1x C    20.2315  -19.6223
            14  C1c C    23.7920  -13.4868
            15  C1y C    19.0488  -18.9384
            16  C1x C    17.8723  -16.9180
            17  C1a C    18.7878  -16.2174
            18  C1b C    24.9563  -12.8216
            19  C1a C    22.6340  -12.8155
            20  C1x C    17.8723  -19.6285
            21  C1x C    16.7142  -17.5895
            22  C1b C    26.1144  -13.4931
            23  C1y C    16.7142  -18.9384
            24  O1a O    15.5500  -19.6039
            25  C2c C    27.3224  -12.8100
            26  C1c C    28.5349  -13.5100
            27  C1a C    29.7473  -12.8100
            28  C1a C    28.5349  -14.9098
            29  C2a C    27.3287  -11.4103
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   23  24 1 #Up
            24    7  10 1
            25    8  12 1
            26   13  15 1
            27   21  23 1
            28   22  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 1
            32   25  29 2
///
ENTRY       C04526                      Compound
NAME        3'-Deoxydihydrostreptomycin 3''-phosphate
FORMULA     C21H42N7O14P
MASS        647.2527
DBLINKS     PubChem: 7137
            ChEBI: 27599
            NIKKAJI: J2.751.607F
ATOM        43
            1   C1y C    37.8019  -21.3263
            2   C1y C    38.2102  -20.0772
            3   C1y C    36.4923  -21.3263
            4   O2a O    39.4775  -22.4257
            5   O2a O    39.7419  -18.7197
            6   O2x O    37.1412  -19.3144
            7   C1y C    36.0961  -20.0772
            8   C1b C    35.1892  -22.0532
            9   C1y C    38.3964  -24.4977
            10  C1y C    39.7118  -17.0979
            11  C1a C    34.8527  -19.6687
            12  O1a O    34.0658  -21.3864
            13  C1y C    38.3964  -25.8190
            14  O2x O    37.2491  -23.8432
            15  C1y C    38.5825  -16.4313
            16  C1y C    40.8590  -16.4313
            17  C1y C    37.2491  -26.4858
            18  C1y C    36.1200  -24.4977
            19  C1y C    38.5825  -15.1099
            20  N1b N    36.7568  -17.2480
            21  C1y C    40.8590  -15.1099
            22  O1a O    41.9882  -17.0800
            23  C1y C    36.1200  -25.8190
            24  O2b O    37.2491  -27.7952
            25  C1b C    34.9909  -23.8432
            26  C1y C    39.7118  -14.4551
            27  O1a O    37.6683  -14.3789
            28  C2c C    35.6275  -16.5934
            29  O1a O    41.9882  -14.4492
            30  O1a O    34.9847  -26.4679
            31  O1a O    33.8556  -24.4977
            32  N1b N    39.7058  -13.1458
            33  N1a N    34.4924  -17.2420
            34  N2a N    35.6335  -15.2842
            35  C2c C    38.5767  -12.4971
            36  N2a N    38.5706  -11.1938
            37  N1a N    37.4474  -13.1518
            38  N1b N    39.6007  -26.5121
            39  C1a C    40.8073  -25.8129
            40  P1b P    37.2491  -29.1952
            41  O1c O    38.6491  -29.1952
            42  O1c O    35.8491  -29.1952
            43  O1c O    37.2491  -30.5952
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9    10   5 1 #Down
            10    7  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 1
            28   21  29 1 #Down
            29   23  30 1 #Up
            30   25  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 2
            34   32  35 1
            35   35  36 2
            36   35  37 1
            37    6   7 1
            38   18  23 1
            39   21  26 1
            40   13  38 1 #Up
            41   38  39 1
            42   24  40 1
            43   40  41 1
            44   40  42 1
            45   40  43 2
///
ENTRY       C04527                      Compound
NAME        3,3',4',5,7-Pentahydroxy-8-methoxyflavone
FORMULA     C16H12O8
MASS        332.0532
REMARK
REACTION    R04398
ENZYME      2.1.1.88
DBLINKS     PubChem: 7138
            ChEBI: 28018
            KNApSAcK: C00004724
            3DMET: B00728
            NIKKAJI: J94.555B
ATOM        24
            1   C8y C    16.1354  -16.8816
            2   C8y C    16.1354  -15.4735
            3   O2x O    17.3644  -17.5856
            4   C8y C    14.9129  -17.5921
            5   C8y C    17.3579  -14.7566
            6   C8y C    14.9129  -14.7758
            7   C8y C    18.5933  -16.8881
            8   C8y C    13.7096  -16.8816
            9   O2a O    14.9129  -18.9809
            10  C8y C    18.5869  -15.4607
            11  O5x O    17.3516  -13.4377
            12  C8x C    13.7096  -15.4735
            13  O1a O    14.9129  -13.4568
            14  C8y C    19.8030  -17.5793
            15  O1a O    12.4999  -17.5728
            16  C1a C    13.7033  -19.6786
            17  O1a O    19.7902  -14.7629
            18  C8x C    19.8030  -18.9746
            19  C8x C    20.9999  -16.8881
            20  C8y C    21.0064  -19.6786
            21  C8x C    22.2095  -17.5793
            22  C8y C    22.2095  -18.9746
            23  O1a O    21.0064  -21.0739
            24  O1a O    23.4194  -19.6658
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   14  18 1
            18   14  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   22  24 1
            24    7  10 2
            25    8  12 2
            26   21  22 2
///
ENTRY       C04529                      Compound
NAME        (3S,4S)-3-Hydroxytetradecane-1,3,4-tricarboxylate
FORMULA     C17H30O7
MASS        346.1992
REACTION    R03859
ENZYME      2.3.3.4
DBLINKS     PubChem: 7139
            ChEBI: 15615
            NIKKAJI: J2.751.608D
ATOM        24
            1   C1c C     6.9997  -12.3376
            2   C1d C     7.7189  -11.9133
            3   C1b C     6.2814  -11.9201
            4   C6a C     6.9893  -13.1230
            5   C1b C     8.4379  -12.3376
            6   C6a C     7.7189  -11.0823
            7   O1a O     8.4379  -11.4922
            8   C1b C     5.5622  -12.3376
            9   O6a O     6.2745  -13.5363
            10  O6a O     7.7120  -13.5329
            11  C1b C     9.1564  -11.9201
            12  O6a O     8.4414  -10.6682
            13  O6a O     6.9997  -10.6682
            14  C1b C     4.8473  -11.9201
            15  C6a C     9.8754  -12.3376
            16  C1b C     4.1247  -12.3376
            17  O6a O     9.8720  -13.1651
            18  O6a O    10.5904  -11.9167
            19  C1b C     3.4098  -11.9201
            20  C1b C     2.6872  -12.3376
            21  C1b C     1.9723  -11.9201
            22  C1b C     1.2531  -12.3376
            23  C1b C     0.5306  -11.9201
            24  C1a C    -0.1844  -12.3376
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    8  14 1
            14   11  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
///
ENTRY       C04530                      Compound
NAME        4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol
FORMULA     C29H50O
MASS        414.3862
REMARK
REACTION    R04501 R05736
ENZYME      1.14.13.72
DBLINKS     PubChem: 7140
            ChEBI: 16455
            3DMET: B04946
            NIKKAJI: J144.729G
ATOM        30
            1   C1y C    16.1921  -17.4805
            2   C2y C    17.3673  -18.1537
            3   C1z C    15.0293  -18.1660
            4   C1x C    16.1798  -16.1156
            5   C1y C    18.5485  -17.3982
            6   C2x C    17.3490  -19.6288
            7   C1y C    15.0293  -19.5124
            8   C1x C    13.8602  -17.4989
            9   C1a C    14.8396  -16.8020
            10  C1x C    17.3611  -15.4301
            11  C1z C    18.5547  -16.1033
            12  C1x C    20.9171  -17.4437
            13  C1x C    16.2043  -20.1856
            14  C1z C    13.8602  -20.1919
            15  C1x C    12.7097  -18.1660
            16  C1y C    19.7359  -15.4241
            17  C1a C    18.3717  -14.7019
            18  C1x C    20.9171  -16.1095
            19  C1y C    12.7097  -19.5124
            20  C1a C    14.6499  -21.7158
            21  C1a C    13.1135  -21.5995
            22  C1c C    19.7419  -14.0899
            23  O1a O    11.5528  -20.1736
            24  C1b C    20.8988  -13.4287
            25  C1a C    18.5914  -13.4227
            26  C1b C    22.0493  -14.0959
            27  C1b C    22.0493  -15.4301
            28  C1c C    23.6720  -15.3663
            29  C1a C    24.3392  -14.2156
            30  C1a C    24.3392  -16.5870
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   14  20 1
            20   14  21 1
            21   16  22 1
            22   19  23 1 #Up
            23   22  24 1
            24   22  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30    7  13 1
            31   10  11 1
            32   15  19 1
            33   16  18 1
///
ENTRY       C04534                      Compound
NAME        6-Phospho-beta-D-glucosyl-(1,4)-D-glucose;
            Cellobiose 6-phosphate
FORMULA     C12H23O14P
MASS        422.0825
REMARK      Same as: G10518
REACTION    R00839 R01441
ENZYME      2.7.1.85        3.2.1.86
DBLINKS     PubChem: 7141
            ChEBI: 2233
ATOM        27
            1   C1y C    20.6358  -16.5163
            2   C1y C    20.6358  -15.1058
            3   O2a O    19.4241  -17.2088
            4   C1y C    21.8476  -17.2279
            5   O2x O    21.8476  -14.4132
            6   C1b C    19.4304  -14.4132
            7   C1y C    18.2187  -17.9140
            8   C1y C    23.0658  -16.5163
            9   O1a O    21.8413  -18.6258
            10  C1y C    23.0658  -15.1058
            11  O1a O    19.4304  -13.0155
            12  O2x O    16.9941  -17.2151
            13  C1y C    18.2187  -19.3245
            14  O1a O    24.2776  -17.2151
            15  O1a O    24.2713  -14.4069
            16  C1y C    15.7887  -17.9140
            17  C1y C    16.9941  -20.0363
            18  O1a O    19.4304  -20.0170
            19  C1y C    15.7887  -19.3245
            20  C1b C    14.5833  -17.2151
            21  O1a O    16.9941  -21.4277
            22  O1a O    14.5769  -20.0106
            23  O2b O    14.5833  -15.8174
            24  P1b P    13.1856  -15.8174
            25  O1c O    11.7879  -15.8174
            26  O1c O    13.1856  -14.4260
            27  O1c O    13.1856  -17.2151
BOND        28
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27    8  10 1
            28   17  19 1
///
ENTRY       C04535                      Compound
NAME        7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoate
FORMULA     C9H12O4
MASS        184.0736
DBLINKS     PubChem: 7142
            NIKKAJI: J711.083I
ATOM        13
            1   C5a C    15.5635  -17.5418
            2   C1c C    14.3534  -16.8403
            3   C2b C    16.7799  -16.8403
            4   O5a O    15.5635  -19.0149
            5   C1a C    13.1434  -17.5418
            6   C1a C    14.3534  -15.4436
            7   C2b C    17.9900  -17.5418
            8   C2b C    19.2001  -16.8403
            9   C2c C    20.4165  -17.5418
            10  C6a C    21.6266  -16.8403
            11  O1a O    20.4165  -19.0149
            12  O6a O    22.8366  -17.5418
            13  O6a O    21.6266  -15.4436
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
///
ENTRY       C04536                      Compound
NAME        Magnesium protoporphyrin monomethyl ester;
            Magnesium-protoporphyrin IX 13-monomethyl ester;
            Mg-Protoporphyrin IX 13-monomethyl ester;
            Magnesium protoporphyrin IX 13-methyl ester
FORMULA     C35H34MgN4O4
MASS        598.243
REACTION    R04237 R06265 R06268
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.81      2.1.1.11
DBLINKS     PubChem: 7143
            ChEBI: 15432
            KNApSAcK: C00007372
            3DMET: B01754
ATOM        44
            1   C8y C    28.1287  -23.0009
            2   C8x C    26.8861  -23.5429
            3   N4y N    28.2231  -21.6463
            4   C8y C    29.4601  -23.5132
            5   C8y C    25.6074  -23.0323
            6   C8y C    29.5426  -21.3316
            7   C8y C    30.2686  -22.4785
            8   C8y C    24.4013  -23.6377
            9   N5x N    25.3931  -21.6826
            10  C8x C    30.0298  -20.1123
            11  N4y N    25.2987  -18.7569
            12  C8y C    23.4313  -22.7332
            13  C8y C    24.0619  -21.4623
            14  C8y C    29.5310  -18.8944
            15  C8y C    25.4711  -17.4072
            16  C8y C    23.9489  -18.9947
            17  C8x C    23.5213  -20.2618
            18  C8y C    30.1430  -17.6635
            19  N5x N    28.1869  -18.6858
            20  C8y C    24.2404  -16.8313
            21  C8x C    26.7020  -16.7486
            22  C8y C    23.3079  -17.8057
            23  C8y C    29.1742  -16.7242
            24  C8y C    27.9677  -17.3548
            25  C2b C    24.2288  -15.4584
            26  C1a C    21.9407  -17.8057
            27  C1a C    29.1625  -15.3510
            28  C2a C    25.4125  -14.7582
            29  C2b C    31.4983  -17.4382
            30  C2a C    32.4126  -18.5486
            31  C1b C    29.4229  -24.9564
            32  C1b C    30.6638  -25.7065
            33  C7a C    30.6273  -27.1487
            34  O6a O    31.8682  -27.8986
            35  O7a O    29.3641  -27.8478
            36  C1b C    24.3465  -24.9814
            37  C1b C    23.1495  -25.6128
            38  C6a C    23.0946  -26.9567
            39  O6a O    21.8976  -27.5810
            40  O6a O    24.2294  -27.6832
            41  C1a C    21.9902  -22.7992
            42  C1a C    31.5767  -22.5417
            43  Z   Mg   26.7196  -20.2027
            44  C1a C    28.1304  -27.0977
BOND        49
            1    13  17 2
            2    14  18 1
            3    14  19 2
            4    15  20 2
            5    15  21 1
            6    16  22 2
            7    18  23 2
            8    19  24 1
            9    20  25 1
            10   22  26 1
            11   23  27 1
            12    6   7 1
            13   12  13 1
            14   16  17 1
            15   20  22 1
            16   21  24 2
            17   23  24 1
            18   25  28 2
            19   18  29 1
            20   29  30 2
            21    1   2 2
            22    4  31 1
            23    1   3 1
            24   31  32 1
            25    1   4 1
            26   32  33 1
            27    2   5 1
            28   33  34 2
            29    3   6 1
            30   33  35 1
            31    4   7 2
            32    8  36 1
            33    5   8 1
            34   36  37 1
            35    5   9 2
            36   37  38 1
            37    6  10 2
            38   38  39 1
            39    8  12 2
            40   38  40 2
            41    9  13 1
            42   12  41 1
            43   10  14 1
            44    7  42 1
            45   11  15 1
            46   11  43 1
            47    3  43 1
            48   11  16 1
            49   35  44 1
///
ENTRY       C04537                      Compound
NAME        N,N'-Diacetylchitobiosyldiphosphodolichol;
            Chitobiosyldiphosphodolichol
FORMULA     C36H64N2O17P2(C5H8)n
REMARK      Same as: G00002
REACTION    R04331 R04494 R04502
ENZYME      2.4.1.141       2.4.1.142       2.4.1.-
DBLINKS     PubChem: 7144
            ChEBI: 12427
            LipidBank: IIP0090
ATOM        62
            1   C1b C    38.5700  -14.9800
            2   C1b C    37.5200  -15.6800
            3   C2c C    36.2600  -14.9800
            4   C1a C    36.2600  -13.5800
            5   C1b C    35.0700  -17.0800
            6   C2b C    35.0700  -15.6800
            7   C1b C    34.0200  -17.7100
            8   C1c C    32.7600  -17.0100
            9   C1a C    32.7600  -15.6100
            10  C1b C    31.5700  -19.1100
            11  C1b C    31.5700  -17.7100
            12  O2b O    30.3100  -19.9500
            13  P1b P    28.8400  -19.9500
            14  O2c O    27.3700  -19.9500
            15  O1c O    28.8400  -18.4800
            16  O1c O    28.8400  -21.4200
            17  P1b P    25.9000  -19.9500
            18  O2b O    24.4300  -19.9500
            19  O1c O    25.9000  -18.4800
            20  O1c O    25.9000  -21.4200
            21  C1y C    23.2400  -20.6500
            22  O2x O    22.0500  -19.9500
            23  C1y C    20.8600  -20.6500
            24  C1y C    20.8600  -22.0500
            25  C1y C    22.0500  -22.7500
            26  C1y C    23.2400  -22.0500
            27  C1b C    19.6000  -19.9500
            28  O2a O    19.6000  -22.7500
            29  O1a O    22.0500  -24.1500
            30  N1b N    24.4300  -22.7500
            31  O1a O    19.6000  -18.5500
            32  C1a C    52.2900  -15.6800
            33  C2c C    51.0300  -14.9800
            34  C2b C    49.7700  -15.6800
            35  C1a C    51.0300  -13.5800
            36  C1b C    48.5100  -14.9800
            37  C1b C    47.3200  -15.6800
            38  C2c C    46.0600  -14.9800
            39  C2b C    44.8000  -15.6800
            40  C1a C    46.0600  -13.5800
            41  C1b C    43.5400  -14.9800
            42  C1b C    42.3500  -15.6800
            43  C2c C    41.0900  -14.9800
            44  C2b C    39.8300  -15.6800
            45  C1a C    41.0900  -13.5800
            46  C1y C    18.3876  -23.4500
            47  O2x O    17.1921  -22.7596
            48  C1y C    15.9796  -23.4595
            49  C1y C    15.9794  -24.8595
            50  C1y C    17.1749  -25.5499
            51  C1y C    18.3874  -24.8500
            52  C1b C    14.7671  -22.7595
            53  O1a O    17.1749  -26.9499
            54  O1a O    14.7670  -25.5595
            55  N1b N    19.5998  -25.5500
            56  C5a C    24.4300  -24.1500
            57  O5a O    23.2176  -24.8500
            58  C1a C    25.6424  -24.8500
            59  C5a C    19.5998  -26.9500
            60  O5a O    18.3874  -27.6500
            61  C1a C    20.8123  -27.6500
            62  O1a O    14.7671  -21.3595
BOND        63
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   21  18 1 #Down
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   21  26 1
            27   23  27 1 #Up
            28   24  28 1 #Down
            29   25  29 1 #Up
            30   26  30 1 #Down
            31   27  31 1
            32   36  37 1
            33   37  38 1
            34   38  39 2
            35   38  40 1
            36   39  41 1
            37   34  36 1
            38   32  33 1
            39   33  34 2
            40   41  42 1
            41   42  43 1
            42   43  44 2
            43   43  45 1
            44   44   1 1
            45   33  35 1
            46   46  28 1 #Up
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   46  51 1
            53   48  52 1 #Up
            54   50  53 1 #Up
            55   49  54 1 #Down
            56   51  55 1 #Down
            57   30  56 1
            58   56  57 2
            59   56  58 1
            60   55  59 1
            61   59  60 2
            62   59  61 1
            63   52  62 1
BRACKET     1    34.7900  -18.2000   34.7900  -12.9500
            1    37.8000  -12.9500   37.8000  -18.2000
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C04539                      Compound
NAME        N-Acetyl-D-glucosaminyllipopolysaccharide
REACTION    R01996
ENZYME      2.4.1.56
DBLINKS     PubChem: 7145
///
ENTRY       C04540                      Compound
NAME        N4-(Acetyl-beta-D-glucosaminyl)asparagine;
            N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine;
            1-beta-Aspartyl-N-acetyl-D-glucosaminylamine
FORMULA     C12H21N3O8
MASS        335.1329
REACTION    R01266 R03421
ENZYME      3.2.2.11        3.5.1.26
DBLINKS     PubChem: 7146
            ChEBI: 17261
            NIKKAJI: J37.492J
ATOM        23
            1   C1y C    22.5080  -16.8768
            2   C1y C    22.5080  -18.2493
            3   O2x O    21.3166  -16.1970
            4   C1y C    21.3166  -18.9417
            5   C1y C    20.1438  -16.8768
            6   C1y C    20.1438  -18.2493
            7   O1a O    21.3166  -20.3017
            8   C1b C    18.9648  -16.1970
            9   O1a O    18.9648  -18.9230
            10  O1a O    17.7683  -16.8883
            11  N1b N    23.7454  -16.1580
            12  C5a C    23.7416  -14.7700
            13  O5a O    22.5185  -14.0684
            14  C1b C    24.9434  -14.0717
            15  C1c C    26.1393  -14.7579
            16  C6a C    27.3227  -14.0704
            17  O6a O    28.5197  -14.7573
            18  O6a O    27.3189  -12.6701
            19  N1a N    26.1434  -16.1696
            20  N1b N    23.7544  -18.9665
            21  C5a C    23.7544  -20.3665
            22  O5a O    22.5223  -21.0781
            23  C1a C    24.9499  -21.0569
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Up
            7     5   8 1 #Up
            8     6   9 1 #Down
            9     5   6 1
            10    8  10 1
            11    1  11 1 #Up
            12   11  12 1
            13   12  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 2
            19   15  19 1 #Up
            20    2  20 1 #Down
            21   20  21 1
            22   21  22 2
            23   21  23 1
///
ENTRY       C04541                      Compound
NAME        N5-Dinitrophenyl-L-ornithine methyl ester
FORMULA     C18H20N4O6
MASS        388.1383
DBLINKS     PubChem: 7147
            NIKKAJI: J2.751.624F
ATOM        28
            1   N1c N    28.8487  -18.0253
            2   C8y C    30.0587  -18.7267
            3   C8y C    28.8487  -16.6222
            4   C1b C    27.6325  -18.7267
            5   C8x C    30.0587  -20.1232
            6   C8x C    31.2621  -18.0316
            7   C8x C    30.1287  -15.9208
            8   C8x C    27.6390  -15.9272
            9   C1b C    26.4225  -18.0253
            10  C8x C    31.2686  -20.8311
            11  C8x C    32.4785  -18.7203
            12  C8x C    30.0715  -14.5243
            13  C8x C    27.6325  -14.5308
            14  C1b C    25.2128  -18.7267
            15  C8y C    32.4785  -20.1232
            16  C8y C    28.8487  -13.8293
            17  C1c C    23.9963  -18.0253
            18  N2b N    33.6948  -20.8182 #+
            19  N2b N    28.8424  -12.4264 #+
            20  C7a C    23.9963  -16.6222
            21  N1a N    22.7866  -18.7267
            22  O3a O    35.2482  -20.1232
            23  O3a O    33.7012  -22.2277 #-
            24  O3a O    27.5625  -11.3811
            25  O3a O    30.3387  -11.3685 #-
            26  O7a O    25.2128  -15.9272
            27  O6a O    22.7800  -15.9272
            28  C1a C    25.2191  -14.5308
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 2
            22   18  23 1
            23   19  24 2
            24   19  25 1
            25   20  26 1
            26   20  27 2
            27   26  28 1
            28   11  15 2
            29   13  16 2
///
ENTRY       C04542                      Compound
NAME        Protein beta-D-galactosyl-L-hydroxylysine
FORMULA     C13H23N3O8R2
REACTION    R04503
ENZYME      3.2.1.107
DBLINKS     PubChem: 7148
ATOM        26
            1   C1y C    29.1900  -20.4400
            2   C1y C    29.1900  -21.8400
            3   O2x O    28.0000  -19.7400
            4   C1b C    30.3800  -19.7400
            5   C1y C    28.0000  -22.5400
            6   O1a O    30.3800  -22.5400
            7   C1y C    26.8100  -20.4400
            8   O1a O    31.5000  -20.6500
            9   C1y C    26.8100  -21.8400
            10  O1a O    28.0000  -23.9400
            11  O1a O    25.5500  -22.5400
            12  C1c C    22.0500  -17.4300
            13  C5a C    20.8600  -18.1300
            14  N1b N    22.0500  -16.0300
            15  C1b C    23.3100  -18.1300
            16  N1b N    19.6700  -17.4300
            17  O5a O    20.8600  -19.5300
            18  C5a C    20.8600  -15.3300
            19  R   R    18.4100  -18.1300
            20  O5a O    19.6700  -16.0300
            21  R   R    20.8600  -13.9300
            22  C1b C    24.5000  -17.4300
            23  C1c C    25.6900  -18.1300
            24  C1b C    26.8800  -17.4300
            25  N1a N    28.0700  -18.1300
            26  O2a O    25.6900  -19.5300
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    9  11 1 #Up
            11    7   9 1
            12   12  13 1
            13   12  14 1 #Up
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   16  19 1
            19   18  20 2
            20   18  21 1
            21   15  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   23  26 1 #Down
            26    7  26 1 #Down
///
ENTRY       C04543                      Compound
NAME        S-Butyl-DL-homocysteine-[S,R]-sulfoximine;
            Buthionine sulfoximine
FORMULA     C8H18N2O3S
MASS        222.1038
ENZYME      6.3.2.2 (I)
DBLINKS     CAS: 5072-26-4
            PubChem: 7149
            ChEBI: 28714
            NIKKAJI: J128.583A
ATOM        14
            1   S4a S     0.4172   -0.4103
            2   C1b C    -0.2310   -0.0345
            3   C1b C     1.0655   -0.0345
            4   N2a N     0.4172    0.4621
            5   O3c O     0.4172   -1.1586
            6   C1b C    -0.8828   -0.4103
            7   C1b C     1.7172   -0.4103
            8   C1c C    -1.5310   -0.0345
            9   C1b C     2.3655   -0.0345
            10  C6a C    -1.5310    0.7138
            11  N1a N    -2.1793   -0.4103
            12  C1a C     3.0172   -0.4103
            13  O6a O    -0.8793    1.0862
            14  O6a O    -2.1828    1.0862
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
///
ENTRY       C04544                      Compound
NAME        gamma-L-Glutamyl-L-cysteinyl-beta-alanine
FORMULA     C11H19N3O6S
MASS        321.0995
REACTION    R02741
ENZYME      6.3.2.23
DBLINKS     PubChem: 7150
            ChEBI: 17078
            NIKKAJI: J862.462C
ATOM        21
            1   C1c C     1.4138   -0.1690
            2   C5a C     1.6586   -0.8759
            3   N1b N     0.4276   -0.1552
            4   C1b C     1.8345    0.4483
            5   N1b N     1.2207   -1.4862
            6   O5a O     2.3966   -0.8793
            7   C5a C    -0.1793    0.4310
            8   S1a S     1.4034    1.0379
            9   C1b C     0.8517   -2.1379
            10  C1b C    -0.1759    1.1759
            11  O5a O    -0.8276    0.0448
            12  C1b C     0.0897   -2.1414
            13  C1b C    -0.8793    1.4241
            14  C6a C    -0.3655   -2.7517
            15  C1c C    -1.0931    2.1379
            16  O6a O    -1.1621   -2.7655
            17  O6a O     0.0069   -3.3966
            18  C6a C    -1.7897    2.3862
            19  N1a N    -0.5862    2.7552
            20  O6a O    -1.9931    3.1069
            21  O6a O    -2.2586    1.8103
BOND        20
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   15  19 1 #Up
            19   18  20 1
            20   18  21 2
///
ENTRY       C04545                      Compound
NAME        tRNA containing 2'-O-methylguanosine
FORMULA     C11H16N5O8P(C5H8O6PR)n(C5H8O6PR)n
REACTION    R02917
ENZYME      2.1.1.34
DBLINKS     PubChem: 7151
ATOM        51
            1   C1y C    18.3400  -23.0300
            2   C1y C    19.7400  -23.0300
            3   C1y C    20.1600  -21.7000
            4   C1y C    19.0400  -20.8600
            5   O2x O    17.9200  -21.7000
            6   O2b O    20.7200  -24.0100
            7   C1b C    17.1500  -23.7300
            8   R   R    18.3400  -19.6700
            9   O2b O    15.7500  -23.7300
            10  P1b P    14.3500  -23.7300
            11  O1c O    14.3500  -25.1300
            12  O1c O    14.3500  -22.3300
            13  O1c O    12.9500  -23.7300
            14  C1y C    27.6500  -23.3100
            15  C1y C    29.0500  -23.3100
            16  C1y C    29.4700  -21.9800
            17  C1y C    28.3500  -21.1400
            18  O2x O    27.2300  -21.9800
            19  O2b O    29.8200  -24.1500
            20  C1b C    26.4600  -24.0100
            21  O2b O    25.0600  -24.0100
            22  P1b P    23.6600  -24.0100
            23  O1c O    23.6600  -25.4100
            24  O1c O    23.6600  -22.6100
            25  C1y C    36.9600  -23.4500
            26  C1y C    38.3600  -23.4500
            27  C1y C    38.7800  -22.1200
            28  C1y C    37.6600  -21.2800
            29  O2x O    36.5400  -22.1200
            30  O1a O    39.3400  -24.4300
            31  C1b C    35.7700  -24.1500
            32  R   R    36.9600  -20.0900
            33  O2b O    34.3700  -24.1500
            34  P1b P    32.9700  -24.1500
            35  O1c O    32.9700  -25.5500
            36  O1c O    32.9700  -22.7500
            37  C8y C    27.9300  -17.9900
            38  C8y C    27.9300  -19.3900
            39  N5x N    26.7400  -20.0900
            40  C8y C    25.4800  -19.3900
            41  N4x N    25.4800  -17.9900
            42  C8y C    26.7400  -17.2900
            43  N4y N    29.2600  -19.8100
            44  C8x C    30.1000  -18.6900
            45  N5x N    29.2600  -17.5700
            46  N1a N    24.2900  -20.0900
            47  O5x O    26.7400  -15.8900
            48  O1a O    21.1499  -20.7101
            49  O2a O    30.4599  -20.9201
            50  O1a O    39.7699  -21.1301
            51  C1a C    30.5422  -19.7078
BOND        55
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 1
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   40  46 1
            50   42  47 2
            51   17  43 1 #Up
            52    3  48 1 #Down
            53   16  49 1 #Down
            54   27  50 1 #Down
            55   49  51 1
BRACKET     1    14.0000  -26.3900   14.0000  -19.0400
            1    22.1200  -19.0400   22.1200  -26.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  49
  REPEAT    1
            2    32.6200  -26.8100   32.6200  -19.4600
            2    40.7400  -19.4600   40.7400  -26.8100
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  51
  REPEAT    2
///
ENTRY       C04546                      Compound
NAME        (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate
FORMULA     C8H14O5
MASS        190.0841
REACTION    R00048 R05118
PATHWAY     ko00650  Butanoate metabolism
ENZYME      3.1.1.22        3.1.1.75
DBLINKS     PubChem: 7152
            ChEBI: 10979 17663
            3DMET: B01755
            NIKKAJI: J992.259H
ATOM        13
            1   C1c C    18.6397  -18.6321
            2   O7a O    18.6461  -17.2299
            3   C1b C    19.8554  -19.3333
            4   C1a C    17.4304  -19.3333
            5   C7a C    17.4367  -16.5287
            6   C6a C    21.0647  -18.6321
            7   C1b C    16.2210  -17.2299
            8   O6a O    17.4304  -15.1265
            9   O6a O    22.3441  -19.4097
            10  O6a O    21.0582  -17.2362
            11  C1c C    15.0117  -16.5287
            12  C1a C    13.8025  -17.2299
            13  O1a O    15.0117  -15.1265
BOND        12
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12   11  13 1 #Up
///
ENTRY       C04547                      Compound
NAME        1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene
FORMULA     C16H16O4
MASS        272.1049
REACTION    R00043
ENZYME      1.13.11.43
DBLINKS     PubChem: 7153
            ChEBI: 17501
            3DMET: B00729
            NIKKAJI: J408.837I
ATOM        20
            1   C8y C    21.0335  -19.6791
            2   C8y C    22.2502  -18.9710
            3   C8x C    19.8295  -18.9710
            4   O2a O    21.0335  -21.0827
            5   C8x C    22.2502  -17.5676
            6   O1a O    23.4669  -19.6663
            7   C8y C    19.8295  -17.5676
            8   C1a C    22.2502  -21.7780
            9   C8x C    21.0335  -16.8724
            10  C2b C    18.6128  -16.8724
            11  C2b C    17.4025  -17.5676
            12  C8y C    16.1923  -16.8724
            13  C8x C    16.1858  -15.4690
            14  C8x C    14.9820  -17.5676
            15  C8y C    14.9820  -14.7609
            16  C8x C    13.7716  -16.8724
            17  C8y C    13.7653  -15.4690
            18  O2a O    14.9820  -13.3573
            19  O1a O    12.5549  -14.7737
            20  C1a C    16.1923  -12.6620
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20    7   9 2
            21   16  17 2
///
ENTRY       C04548                      Compound
NAME        Synephrine;
            (+/-)-Synephrine;
            1-(4-Hydroxyphenyl)-2-(methylamino)ethanol
FORMULA     C9H13NO2
MASS        167.0946
REMARK      Same as: D07148
REACTION    R03359
ENZYME      4.2.1.88
DBLINKS     CAS: 94-07-5
            PubChem: 7154
            ChEBI: 29081
            NIKKAJI: J8.617G
ATOM        12
            1   C8y C    19.1923  -18.2798
            2   C1c C    19.1923  -19.6835
            3   C8x C    20.4093  -17.5779
            4   C8x C    17.9880  -17.5844
            5   C1b C    17.9817  -20.3790
            6   O1a O    20.4093  -20.3790
            7   C8x C    20.4157  -16.1805
            8   C8x C    17.9817  -16.1870
            9   N1b N    16.7711  -19.6835
            10  C8y C    19.1923  -15.4851
            11  C1a C    15.5541  -20.3790
            12  O1a O    19.1923  -14.0814
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12    8  10 2
///
ENTRY       C04549                      Compound
NAME        1-Phosphatidyl-1D-myo-inositol 3-phosphate;
            1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)
FORMULA     C11H18O16P2R2
REMARK
REACTION    R03362 R03363 R04504 R05802 R07299
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
            ko04140  Regulation of autophagy
            ko04144  Endocytosis
            ko04145  Phagosome
ENZYME      2.7.1.137       2.7.1.150       3.1.3.64        3.1.3.66
DBLINKS     PubChem: 7155
            ChEBI: 17283
ATOM        31
            1   C1y C    29.8244  -21.7113
            2   C1y C    31.0307  -21.0086
            3   C1y C    29.8244  -23.1283
            4   O2b O    28.6066  -21.0086
            5   C1y C    32.2662  -21.7113
            6   O1a O    31.0307  -19.6092
            7   C1y C    31.0307  -23.8426
            8   O1a O    28.6066  -23.8249
            9   P1b P    27.2070  -21.0086
            10  C1y C    32.2662  -23.1283
            11  O1a O    33.4722  -21.0086
            12  O2b O    31.0307  -25.2419
            13  O2b O    25.8137  -21.0203
            14  O1c O    27.1955  -19.7321
            15  O1c O    27.2013  -22.4139
            16  O1a O    33.4722  -23.8249
            17  C1b C    24.5957  -20.3176
            18  C1c C    24.5957  -18.9182
            19  C1b C    23.3835  -18.2156
            20  O7a O    25.8078  -18.1921
            21  O7a O    23.3835  -16.8161
            22  C7a C    25.8020  -16.7929
            23  C7a C    22.1715  -16.1137
            24  O6a O    24.5957  -16.1137
            25  R   R    27.0841  -16.1369
            26  O6a O    20.9595  -16.8161
            27  R   R    22.1715  -14.7141
            28  P1b P    31.0329  -26.6463
            29  O1c O    32.4328  -26.6463
            30  O1c O    29.6329  -26.6463
            31  O1c O    31.0329  -28.0463
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1 #Up
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 2
            24   22  25 1
            25   23  26 2
            26   23  27 1
            27    7  10 1
            28   12  28 1
            29   28  29 1
            30   28  30 1
            31   28  31 2
///
ENTRY       C04552                      Compound
NAME        3',4',5-Trihydroxy-3,6,7-trimethoxyflavone
FORMULA     C18H16O8
MASS        360.0845
REMARK
REACTION    R04505
ENZYME      2.1.1.84
DBLINKS     PubChem: 7157
            ChEBI: 18016
            KNApSAcK: C00004692
            3DMET: B00731
            NIKKAJI: J14.308A
ATOM        26
            1   C8y C    16.7921  -15.4434
            2   C8y C    16.7921  -16.8520
            3   C8y C    18.0088  -14.7327
            4   C8y C    15.5692  -14.7519
            5   O2x O    18.0216  -17.5628
            6   C8x C    15.5692  -17.5693
            7   C8y C    19.2445  -15.4371
            8   O5x O    18.0024  -13.3367
            9   C8y C    14.3654  -15.4434
            10  O1a O    15.5629  -13.3561
            11  C8y C    19.2510  -16.8585
            12  C8y C    14.3654  -16.8520
            13  O2a O    20.4420  -14.7327
            14  O2a O    13.1552  -14.7519
            15  C8y C    20.4548  -17.5565
            16  O2a O    13.1552  -17.5437
            17  C1a C    21.6521  -15.4242
            18  C1a C    11.9514  -15.4434
            19  C8x C    20.4611  -18.9523
            20  C8x C    21.6584  -16.8648
            21  C1a C    11.9514  -16.8457
            22  C8y C    21.6584  -19.6566
            23  C8x C    22.8688  -17.5500
            24  C8y C    22.8688  -18.9458
            25  O1a O    21.6584  -21.0461
            26  O1a O    24.0789  -19.6375
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   19  22 2
            22   20  23 1
            23   22  24 1
            24   22  25 1
            25   24  26 1
            26    7  11 2
            27    9  12 2
            28   23  24 2
///
ENTRY       C04553                      Compound
NAME        3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate;
            4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate
FORMULA     C7H6O6
MASS        186.0164
REACTION    R03308
PATHWAY     ko00362  Benzoate degradation via hydroxylation
ENZYME      5.5.1.5
DBLINKS     PubChem: 7158
            ChEBI: 16989
            NIKKAJI: J1.557.068G
ATOM        13
            1   C2y C    18.0050  -17.4293
            2   C1y C    17.9988  -18.7519
            3   C2x C    15.7131  -17.4293
            4   C6a C    18.6449  -16.2649
            5   O7x O    16.8529  -19.4163
            6   C1b C    19.1508  -19.4163
            7   C7x C    15.7131  -18.7519
            8   O6a O    19.9739  -16.2467
            9   O6a O    17.9562  -15.1313
            10  C6a C    20.2968  -18.7519
            11  O6a O    14.5611  -19.4163
            12  O6a O    21.4428  -19.4223
            13  O6a O    20.2908  -17.4993
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    7  11 2
            11   10  12 1
            12   10  13 2
            13    5   7 1
///
ENTRY       C04554                      Compound
NAME        3alpha,7alpha-Dihydroxy-5beta-cholestanate;
            3alpha,7alpha-Dihydroxy-5beta-cholestanoate
FORMULA     C27H46O4
MASS        434.3396
REMARK
REACTION    R04506 R04507 R08738 R08760
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.2.1.3         1.14.13.15      6.2.1.7         6.2.1.28
DBLINKS     PubChem: 7159
            ChEBI: 16577
            LipidBank: BBA0386
            3DMET: B04947
            NIKKAJI: J82.699E
ATOM        31
            1   C1y C    18.1649  -17.8991
            2   C1y C    16.8962  -18.6045
            3   C1z C    18.1010  -16.5069
            4   C1x C    20.5045  -17.9116
            5   C1y C    15.6914  -17.9116
            6   C1y C    16.8712  -20.0280
            7   C1y C    19.3059  -15.8141
            8   C1x C    16.8837  -15.8203
            9   C1a C    17.9485  -15.1461
            10  C1x C    20.5107  -16.5194
            11  C1z C    14.5052  -18.6108
            12  C1x C    15.6789  -16.5258
            13  C1x C    15.7039  -20.6709
            14  O1a O    18.0386  -20.7272
            15  C1c C    19.3122  -14.4530
            16  C1y C    14.5052  -19.9842
            17  C1x C    13.3129  -17.9303
            18  C1a C    14.2189  -17.2499
            19  C1b C    20.4920  -13.7789
            20  C1a C    18.1385  -13.7727
            21  C1x C    13.3129  -20.6772
            22  C1x C    12.1392  -18.6108
            23  C1b C    21.6657  -14.4655
            24  C1y C    12.1392  -19.9842
            25  C1b C    21.6657  -15.8203
            26  O1a O    10.9594  -20.6584
            27  C1c C    23.0203  -15.8203
            28  C6a C    23.7008  -14.6466
            29  C1a C    23.7008  -17.0639
            30  O6a O    25.0555  -14.6466
            31  O6a O    23.0203  -13.4667
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31    7  10 1
            32    8  12 1
            33   13  16 1
            34   22  24 1
///
ENTRY       C04555                      Compound
NAME        Dehydroepiandrosterone sulfate;
            3beta-Hydroxyandrost-5-en-17-one 3-sulfate;
            DHEA sulfate
FORMULA     C19H28O5S
MASS        368.1657
REMARK
REACTION    R03404 R03405
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      2.8.2.2         3.1.6.2
DBLINKS     CAS: 651-48-9
            PubChem: 7160
            ChEBI: 16814
            LIPIDMAPS: LMST05020010
            3DMET: B01756
            NIKKAJI: J412.303D
ATOM        25
            1   C1y C    30.1904  -16.6119
            2   C1y C    31.3729  -17.2893
            3   C1z C    29.0944  -17.3016
            4   C1x C    30.1390  -15.2448
            5   C1y C    32.5614  -16.5996
            6   C1x C    31.3792  -18.6627
            7   C2y C    29.0944  -18.6380
            8   C1x C    27.8380  -16.6305
            9   C1a C    28.9281  -15.7991
            10  C1x C    31.3668  -14.5490
            11  C1z C    32.5614  -15.2264
            12  C1x C    34.9324  -16.6058
            13  C2x C    30.1967  -19.3340
            14  C1x C    27.8380  -19.3401
            15  C1x C    26.6802  -17.3016
            16  C5x C    33.7562  -14.5427
            17  C1a C    32.5184  -13.6560
            18  C1x C    34.9387  -15.2325
            19  C1y C    26.6802  -18.6566
            20  O5x O    33.7562  -13.2002
            21  O2a O    25.5163  -19.3217
            22  S4a S    24.1738  -19.3155
            23  O1d O    24.1738  -17.9790
            24  O1d O    22.8313  -19.3155
            25  O1d O    24.1676  -20.6581
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 2
            20   19  21 1 #Up
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   22  25 2
            25    7  13 2
            26   10  11 1
            27   15  19 1
            28   16  18 1
///
ENTRY       C04556                      Compound
NAME        4-Amino-2-methyl-5-phosphomethylpyrimidine;
            4-Amino-5-phosphomethyl-2-methylpyrimidine
FORMULA     C6H10N3O4P
MASS        219.0409
REACTION    R03471 R04509
PATHWAY     ko00730  Thiamine metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.1.49        2.7.4.7
DBLINKS     PubChem: 7161
            ChEBI: 18032
            KNApSAcK: C00007607
            PDB-CCD: MP5
            3DMET: B00732
            NIKKAJI: J1.028.201B
ATOM        14
            1   P1b P    25.7625  -17.6290
            2   O2b O    27.1698  -17.6290
            3   O1c O    25.7567  -16.2219
            4   O1c O    24.3612  -17.6231
            5   O1c O    25.7567  -19.0304
            6   C1b C    28.5712  -17.6407
            7   C8y C    29.7799  -16.9517
            8   C8y C    30.9886  -17.6581
            9   C8x C    29.7799  -15.5445
            10  N5x N    32.2030  -16.9517
            11  N1a N    30.9827  -19.0479
            12  N5x N    30.9886  -14.8438
            13  C8y C    32.2030  -15.5445
            14  C1a C    33.3941  -14.8438
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 2
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   12  13 2
///
ENTRY       C04558                      Compound
NAME        4-Carboxymethyl-3-methylbut-2-en-1,4-olide;
            3-Methylmuconolactone
FORMULA     C7H8O4
MASS        156.0423
REACTION    R04510
ENZYME      5.4.99.14
DBLINKS     PubChem: 7162
            ChEBI: 16754
            NIKKAJI: J971.109K
ATOM        11
            1   C1y C    17.7014  -17.3824
            2   O7x O    18.8270  -16.5653
            3   C2y C    18.1258  -18.7203
            4   C1b C    16.3762  -16.9449
            5   C7x C    19.9656  -17.3824
            6   C2x C    19.5345  -18.7203
            7   C1a C    17.3025  -19.8524
            8   C6a C    16.0866  -15.5748
            9   O6a O    21.2970  -16.9449
            10  O6a O    17.1352  -14.6484
            11  O6a O    14.7616  -15.1439
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10    8  11 2
            11    5   6 1
///
ENTRY       C04559                      Compound
NAME        4-Carboxymethyl-4-methylbut-2-en-1,4-olide;
            4-Methylmuconolactone
FORMULA     C7H8O4
MASS        156.0423
REACTION    R04510 R05300
PATHWAY     ko00622  Toluene and xylene degradation
ENZYME      5.4.99.14       5.5.1.1
DBLINKS     PubChem: 7163
            ChEBI: 16766
            NIKKAJI: J1.004.626B
ATOM        11
            1   C1z C    -0.0966   -0.2586
            2   O7x O     0.5724    0.2310
            3   C2x C     0.1621   -1.0414
            4   C1b C    -0.8828   -0.0034
            5   C1a C    -0.6793   -0.8414
            6   C7x C     1.2414   -0.2586
            7   C2x C     0.9862   -1.0414
            8   C6a C    -1.0552    0.8034
            9   O6a O     2.0276   -0.0034
            10  O6a O    -0.4414    1.3552
            11  O6a O    -1.8379    1.0586
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    6   7 1
///
ENTRY       C04561                      Compound
NAME        Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate
FORMULA     C12H16O3
MASS        208.1099
REACTION    R04370
ENZYME      1.1.1.217
DBLINKS     PubChem: 7164
            ChEBI: 16239
            NIKKAJI: J2.751.660B
ATOM        15
            1   C8y C    15.6124  -17.1948
            2   C1b C    16.8181  -16.4959
            3   C8x C    15.6124  -18.6058
            4   C8x C    14.3876  -16.4959
            5   O7a O    18.0301  -17.1948
            6   C8x C    14.3876  -19.3176
            7   C8x C    13.1819  -17.1948
            8   C7a C    19.2358  -16.4894
            9   C8x C    13.1819  -18.6058
            10  C1c C    20.4413  -17.1885
            11  O6a O    19.2358  -15.0977
            12  C1c C    21.6470  -16.4894
            13  C1a C    20.4413  -18.5865
            14  C1a C    22.8591  -17.1885
            15  O1a O    21.6470  -15.0977
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1 #Up
            13   12  14 1
            14   12  15 1 #Up
            15    7   9 1
///
ENTRY       C04562                      Compound
NAME        Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate
FORMULA     C12H16O3
MASS        208.1099
DBLINKS     PubChem: 7165
            NIKKAJI: J2.751.661K
ATOM        15
            1   C8y C    15.6124  -17.1948
            2   C1b C    16.8181  -16.4959
            3   C8x C    15.6124  -18.6058
            4   C8x C    14.3876  -16.4959
            5   O7a O    18.0301  -17.1948
            6   C8x C    14.3876  -19.3176
            7   C8x C    13.1819  -17.1948
            8   C7a C    19.2358  -16.4894
            9   C8x C    13.1819  -18.6058
            10  C1c C    20.4413  -17.1885
            11  O6a O    19.2358  -15.0977
            12  C1c C    21.6470  -16.4894
            13  C1a C    20.4413  -18.5865
            14  C1a C    22.8591  -17.1885
            15  O1a O    21.6470  -15.0977
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1 #Down
            13   12  14 1
            14   12  15 1 #Up
            15    7   9 1
///
ENTRY       C04563                      Compound
NAME        D-myo-Inositol 1,2,4,5,6-pentakisphosphate;
            1D-myo-Inositol 1,2,4,5,6-pentakisphosphate;
            myo-Inositol 1,2,4,5,6-pentakisphosphate;
            Inositol 1,2,4,5,6-pentakisphosphate
FORMULA     C6H17O21P5
MASS        579.895
REACTION    R03371
PATHWAY     ko00562  Inositol phosphate metabolism
ENZYME      3.1.3.8         3.1.3.62
DBLINKS     CAS: 20298-95-7
            PubChem: 7166
            ChEBI: 16507
            3DMET: B01757
            NIKKAJI: J608.454K
ATOM        32
            1   O1c O     7.0008   -9.9791
            2   P1b P     7.8229   -9.9757
            3   O1c O     8.6429   -9.9757
            4   O2b O     7.8229   -9.1550
            5   O1c O     7.8229  -10.7964
            6   P1b P     9.3430   -5.8231
            7   O2b O     9.3396   -6.6414
            8   O1c O     8.5238   -5.8265
            9   O1c O     9.3396   -4.9998
            10  O1c O    10.1663   -5.8231
            11  O1a O     9.3396   -9.9253
            12  P1b P    10.9013   -6.6327
            13  O2b O    10.8979   -7.4511
            14  O1c O    10.0822   -6.6361
            15  O1c O    10.8979   -5.8094
            16  O1c O    11.7246   -6.6327
            17  C1y C    10.0565   -7.8614
            18  C1y C    10.0565   -8.6866
            19  C1y C     9.3396   -7.4598
            20  C1y C     9.3396   -9.1069
            21  O2b O    10.7665   -9.1000
            22  C1y C     8.6371   -7.8614
            23  C1y C     8.6371   -8.6866
            24  P1b P    11.5863   -9.0966
            25  O2b O     7.9221   -7.4515
            26  O1c O    12.4048   -9.0966
            27  O1c O    11.5863   -8.2782
            28  O1c O    11.5863   -9.9198
            29  P1b P     7.1038   -7.4446
            30  O1c O     6.2805   -7.4446
            31  O1c O     7.1072   -6.6213
            32  O1c O     7.1003   -8.2629
BOND        32
            1     2   5 2
            2     6   7 1
            3     6   8 1
            4     6   9 1
            5     6  10 2
            6     1   2 1
            7     2   3 1
            8     2   4 1
            9    12  13 1
            10   12  14 1
            11   12  15 1
            12   12  16 2
            13   17  13 1 #Up
            14   17  18 1
            15   17  19 1
            16   18  20 1
            17   18  21 1 #Down
            18   19  22 1
            19   19   7 1 #Down
            20   20  23 1
            21   20  11 1 #Up
            22   21  24 1
            23   22  25 1 #Up
            24   23   4 1 #Up
            25   24  26 1
            26   24  27 1
            27   24  28 2
            28   25  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32   22  23 1
///
ENTRY       C04564                      Compound
NAME        [Isocitrate dehydrogenase (NADP+)] phosphate
FORMULA     C4H7N2O6PR2
REACTION    R04401
ENZYME      2.7.11.5
DBLINKS     PubChem: 7167
ATOM        15
            1   C1c C    32.7346  -20.9583
            2   C5a C    31.5182  -21.6627
            3   N1b N    32.7346  -19.5615
            4   C1b C    33.9395  -21.6627
            5   N1b N    30.3077  -20.9583
            6   O5a O    31.5182  -23.0653
            7   C5a C    31.5182  -18.8630
            8   O2b O    35.1502  -20.9583
            9   R   R    29.0971  -21.6627
            10  O5a O    31.5182  -17.4661
            11  R   R    30.3077  -19.5615
            12  P1b P    36.5503  -20.9583
            13  O1c O    36.5503  -22.3584
            14  O1c O    37.9503  -20.9583
            15  O1c O    36.5503  -19.5583
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 2
            13   12  14 1
            14   12  15 1
///
ENTRY       C04565                      Compound
NAME        Low-density lipoprotein O-phospho-L-serine
FORMULA     C4H7N2O6PR2
REACTION    R04403
ENZYME      2.7.11.29
DBLINKS     PubChem: 7168
ATOM        15
            1   C1c C    32.7346  -20.9583
            2   C5a C    31.5182  -21.6627
            3   N1b N    32.7346  -19.5615
            4   C1b C    33.9395  -21.6627
            5   N1b N    30.3077  -20.9583
            6   O5a O    31.5182  -23.0653
            7   C5a C    31.5182  -18.8630
            8   O2b O    35.1502  -20.9583
            9   R   R    29.0971  -21.6627
            10  O5a O    31.5182  -17.4661
            11  R   R    30.3077  -19.5615
            12  P1b P    36.5503  -20.9583
            13  O1c O    36.5503  -22.3584
            14  O1c O    37.9503  -20.9583
            15  O1c O    36.5503  -19.5583
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 2
            13   12  14 1
            14   12  15 1
///
ENTRY       C04566                      Compound
NAME        Membrane-derived-oligosaccharide D-glucose
REACTION    R04511
ENZYME      2.7.8.20
DBLINKS     PubChem: 7169
///
ENTRY       C04570                      Compound
NAME        Reduced electron-transferring flavoprotein
REACTION    R01588 R02511 R04432 R04433 R05584
ENZYME      1.3.99.3        1.3.99.21       1.5.5.1         1.5.8.1
            1.5.8.2
DBLINKS     PubChem: 7171
///
ENTRY       C04572                      Compound
NAME        S-(N-Hydroxy-N-methylcarbamoyl)glutathione
FORMULA     C12H20N4O8S
MASS        380.1002
ENZYME      4.4.1.5 (I)
DBLINKS     CAS: 144810-23-1
            PubChem: 7173
            NIKKAJI: J601.919F
ATOM        25
            1   C1c C    18.9922  -15.2640
            2   N1b N    17.8305  -14.6002
            3   C1b C    19.0107  -16.8499
            4   C5a C    20.1478  -14.6002
            5   C5a C    16.6750  -15.2640
            6   S2a S    17.7322  -17.5752
            7   N1b N    21.5308  -15.5776
            8   O5a O    20.1478  -13.2603
            9   C1b C    15.5194  -14.6002
            10  O5a O    16.6750  -16.6041
            11  C5a C    17.7138  -18.9151
            12  C1b C    22.8338  -14.4282
            13  C1b C    14.3577  -15.2640
            14  N1c N    16.5459  -19.6158
            15  O5a O    18.8631  -19.5912
            16  C6a C    23.9894  -15.0920
            17  C1c C    13.2021  -14.6002
            18  C1a C    15.3966  -18.9274
            19  O1b O    16.5276  -21.2999
            20  O6a O    23.9894  -16.4319
            21  O6a O    25.1510  -14.4220
            22  C6a C    12.0405  -15.2640
            23  N1a N    13.2021  -13.2603
            24  O6a O    10.8849  -14.5942
            25  O6a O    12.0467  -16.6041
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1 #Up
            22   17  23 1
            23   22  24 1
            24   22  25 2
///
ENTRY       C04573                      Compound
NAME        UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate;
            UDP-N-acetyl-D-glucosaminuronate
FORMULA     C17H25N3O18P2
MASS        621.0608
REACTION    R00421 R08706
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.1.1.136       5.1.3.-
DBLINKS     PubChem: 7174
            ChEBI: 15886 52775
            3DMET: B01758
            NIKKAJI: J2.436.806H
ATOM        40
            1   C1y C    32.1308  -27.9942
            2   N4y N    33.1910  -25.7865
            3   O2x O    31.0146  -27.1834
            4   C1y C    31.7255  -29.2602
            5   C8y C    32.0187  -25.0880
            6   C8x C    34.3823  -25.0880
            7   C1y C    29.9356  -27.9631
            8   C1y C    30.3722  -29.2602
            9   O1a O    32.5300  -30.3578
            10  N4x N    32.0187  -23.7160
            11  O5x O    30.8399  -25.7615
            12  C8x C    34.3823  -23.7160
            13  C1b C    28.6385  -27.5514
            14  O1a O    29.5802  -30.3640
            15  C8y C    33.1910  -23.0362
            16  O2b O    28.3516  -26.2292
            17  O5x O    33.1910  -21.6828
            18  P1b P    26.9920  -26.2231
            19  O2c O    25.6388  -26.2231
            20  O1c O    26.9920  -24.8697
            21  O1c O    26.9920  -27.5826
            22  P1b P    24.2791  -26.2231
            23  O2b O    22.9196  -26.2167
            24  O1c O    24.2791  -24.8697
            25  O1c O    24.2791  -27.5826
            26  C1y C    21.7410  -26.8966
            27  C1y C    21.7410  -28.2499
            28  O2x O    20.5560  -26.2167
            29  C1y C    20.5560  -28.9359
            30  N1b N    23.5870  -29.0108
            31  C1y C    19.3835  -26.8966
            32  C1y C    19.3835  -28.2499
            33  O1a O    20.5560  -30.2893
            34  C5a C    23.5870  -30.3640
            35  C6a C    18.2736  -26.1046
            36  O1a O    18.2173  -28.9359
            37  C1a C    22.4720  -31.4576
            38  O5a O    24.7595  -31.0438
            39  O6a O    18.2736  -24.7449
            40  O6a O    17.1072  -26.7967
BOND        42
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   35  40 2
            40    7   8 1
            41   12  15 1
            42   31  32 1
///
ENTRY       C04574                      Compound
NAME        di-trans,poly-cis-Undecaprenyl diphosphate;
            Undecaprenyl diphosphate;
            Bactoprenyl diphosphate;
            ditrans,octacis-Undecaprenyl diphosphate
FORMULA     C55H92O7P2
MASS        926.6318
REMARK
REACTION    R04519 R05627 R06177 R06178 R06179 R06447 R07269
PATHWAY     ko00550  Peptidoglycan biosynthesis
            ko00900  Terpenoid backbone biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.129       2.5.1.31        3.6.1.27
DBLINKS     PubChem: 7175
            ChEBI: 18197
            LipidBank: IIP0027
            3DMET: B01759
            NIKKAJI: J1.283.781J
ATOM        64
            1   C1b C    18.3400  -17.2900
            2   C1b C    17.2900  -17.9900
            3   C2c C    16.0300  -17.2900
            4   C1a C    16.0300  -15.8900
            5   C1b C    14.8400  -19.3900
            6   C2b C    14.8400  -17.9900
            7   O2b O    13.0900  -20.4400
            8   C1a C    32.0600  -17.9900
            9   C2c C    30.8000  -17.2900
            10  C2b C    29.5400  -17.9900
            11  C1a C    30.8000  -15.8900
            12  C1b C    28.2800  -17.2900
            13  C1b C    27.0900  -17.9900
            14  C2c C    25.8300  -17.2900
            15  C2b C    24.5700  -17.9900
            16  C1a C    25.8300  -15.8900
            17  C1b C    23.3100  -17.2900
            18  C1b C    22.1200  -17.9900
            19  C2c C    20.8600  -17.2900
            20  C2b C    19.6000  -17.9900
            21  C1a C    20.8600  -15.8900
            22  P1b P    11.6200  -20.4400
            23  O2c O    10.1500  -20.4400
            24  O1c O    11.6200  -18.9700
            25  O1c O    11.6200  -21.9100
            26  P1b P     8.6800  -20.4400
            27  O1c O     7.2100  -20.4400
            28  O1c O     8.6800  -18.9700
            29  O1c O     8.6800  -21.9100
            30  C1b C    17.2900  -17.9900
            31  C2c C    16.0300  -17.2900
            32  C1a C    16.0300  -15.8900
            33  C1b C    14.8400  -19.3900
            34  C2b C    14.8400  -17.9900
            35  C1b C    17.2900  -17.9900
            36  C2c C    16.0300  -17.2900
            37  C1a C    16.0300  -15.8900
            38  C1b C    14.8400  -19.3900
            39  C2b C    14.8400  -17.9900
            40  C1b C    17.2900  -17.9900
            41  C2c C    16.0300  -17.2900
            42  C1a C    16.0300  -15.8900
            43  C1b C    14.8400  -19.3900
            44  C2b C    14.8400  -17.9900
            45  C1b C    17.2900  -17.9900
            46  C2c C    16.0300  -17.2900
            47  C1a C    16.0300  -15.8900
            48  C1b C    14.8400  -19.3900
            49  C2b C    14.8400  -17.9900
            50  C1b C    17.2900  -17.9900
            51  C2c C    16.0300  -17.2900
            52  C1a C    16.0300  -15.8900
            53  C1b C    14.8400  -19.3900
            54  C2b C    14.8400  -17.9900
            55  C1b C    17.2900  -17.9900
            56  C2c C    16.0300  -17.2900
            57  C1a C    16.0300  -15.8900
            58  C1b C    14.8400  -19.3900
            59  C2b C    14.8400  -17.9900
            60  C1b C    17.2900  -17.9900
            61  C2c C    16.0300  -17.2900
            62  C1a C    16.0300  -15.8900
            63  C1b C    14.8400  -19.3900
            64  C2b C    14.8400  -17.9900
BOND        63
            1    12  13 1
            2    13  14 1
            3    14  15 2
            4    14  16 1
            5    15  17 1
            6    10  12 1
            7     8   9 1
            8     9  10 2
            9    17  18 1
            10   18  19 1
            11   19  20 2
            12   19  21 1
            13   20   1 1
            14    9  11 1
            15    7  22 1
            16   22  23 1
            17   22  24 1
            18   22  25 2
            19   23  26 1
            20   26  27 1
            21   26  28 1
            22   26  29 2
            23    1   2 1
            24    3   4 1
            25    3   2 1
            26    5   6 1
            27    6   3 2
            28    5  30 1
            29   31  32 1
            30   31  30 1
            31   33  34 1
            32   34  31 2
            33   33  35 1
            34   36  37 1
            35   36  35 1
            36   38  39 1
            37   39  36 2
            38   38  40 1
            39   41  42 1
            40   41  40 1
            41   43  44 1
            42   44  41 2
            43   43  45 1
            44   46  47 1
            45   46  45 1
            46   48  49 1
            47   49  46 2
            48   48  50 1
            49   51  52 1
            50   51  50 1
            51   53  54 1
            52   54  51 2
            53   53  55 1
            54   56  57 1
            55   56  55 1
            56   58  59 1
            57   59  56 2
            58   58  60 1
            59   61  62 1
            60   61  60 1
            61   63  64 1
            62   64  61 2
            63   63   7 1
BRACKET     1    14.5600  -20.5100   14.5600  -15.2600
            1    17.5700  -15.2600   17.5700  -20.5100
            1  8
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1   30  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45
            1   46  47  48  49  50  51  52  53  54  55  56  57  58  59  60  61
            1   62  63  64
///
ENTRY       C04575                      Compound
NAME        (4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate;
            2,3-Diketo-L-gulonate
FORMULA     C6H8O7
MASS        192.027
REACTION    R02637 R02639 R04515 R04784 R04785
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
ENZYME      1.1.1.130       3.1.1.17        4.1.1.-
DBLINKS     PubChem: 7176
            ChEBI: 15622
            3DMET: B01760
            NIKKAJI: J156.563J
ATOM        13
            1   C5a C    18.6433  -16.8613
            2   C1c C    17.4333  -17.5626
            3   C5a C    19.8533  -17.5626
            4   O5a O    18.6433  -15.4646
            5   C1c C    16.2170  -16.8613
            6   O1a O    17.4333  -18.9656
            7   C6a C    21.0696  -16.8613
            8   O5a O    19.8533  -18.9656
            9   C1b C    15.0070  -17.5626
            10  O1a O    16.2170  -15.4646
            11  O6a O    22.2795  -17.5692
            12  O6a O    21.0632  -15.4646
            13  O1a O    13.7970  -16.8613
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    7  12 2
            12    9  13 1
///
ENTRY       C04576                      Compound
NAME        1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose;
            Pentagalloyl-beta-D-glucose
FORMULA     C41H32O26
MASS        940.1182
REMARK
REACTION    R04498
PATHWAY     map01061  Biosynthesis of phenylpropanoids
ENZYME      2.3.1.143
DBLINKS     CAS: 14937-32-7
            PubChem: 7177
            ChEBI: 18082
            KNApSAcK: C00002933
            3DMET: B01761
            NIKKAJI: J277.746K
ATOM        67
            1   C1y C     0.2862    0.5552
            2   C1y C     0.9414    0.9345
            3   C1y C    -0.3621    0.9345
            4   O7a O     0.2828   -0.1966
            5   C1y C     0.9414    1.6828
            6   O7a O     1.5931    0.5586
            7   C1y C    -0.3621    1.6828
            8   O7a O    -1.3793    0.3586
            9   C7a C    -0.2690   -0.5966
            10  O2x O     0.2862    2.0552
            11  O7a O     1.5966    2.0552
            12  C7a C     1.5931   -0.1931
            13  C1b C    -1.0035    2.0552
            14  C7a C    -1.3793   -0.4793
            15  C8y C    -0.2862   -1.3103
            16  O6a O    -1.0172   -0.2034
            17  C7a C     2.2448    2.4310
            18  C8y C     2.2414   -0.5690
            19  O6a O     0.9448   -0.5690
            20  O7a O    -1.5828    1.5724
            21  C8y C    -2.0276   -0.8552
            22  O6a O    -0.7517   -0.8690
            23  C8x C    -0.9345   -1.7000
            24  C8x C     0.3724   -1.6724
            25  C8y C     2.8931    2.0517
            26  O6a O     2.2483    3.1793
            27  C8x C     2.2414   -1.3276
            28  C8x C     2.8897   -0.1931
            29  C7a C    -2.2310    1.9483
            30  C8x C    -2.0276   -1.6138
            31  C8x C    -2.6793   -0.4793
            32  C8y C    -0.9276   -2.4552
            33  C8y C     0.3897   -2.4310
            34  C8x C     2.8931    1.2931
            35  C8x C     3.5517    2.4276
            36  C8y C     2.8897   -1.7103
            37  C8y C     3.5483   -0.5690
            38  C8y C    -2.8793    1.5724
            39  O6a O    -2.2310    2.7000
            40  C8y C    -2.6793   -1.9966
            41  C8y C    -3.3379   -0.8552
            42  C8y C    -0.2621   -2.8207
            43  O1a O    -1.5724   -2.8414
            44  O1a O     1.0448   -2.7931
            45  C8y C     3.5517    0.9103
            46  C8y C     4.2000    2.0517
            47  C8y C     3.5483   -1.3276
            48  O1a O     2.8897   -2.4586
            49  O1a O     4.1966   -0.1897
            50  C8x C    -2.8793    0.8172
            51  C8x C    -3.5276    1.9483
            52  C8y C    -3.3379   -1.6138
            53  O1a O    -2.6759   -2.7483
            54  O1a O    -3.9862   -0.4793
            55  O1a O    -0.2759   -3.6931
            56  C8y C     4.1862    1.3172
            57  O1a O     3.5517    0.1621
            58  O1a O     4.8483    2.4276
            59  O1a O     4.2000   -1.7000
            60  C8y C    -3.5276    0.4310
            61  C8y C    -4.1862    1.5724
            62  O1a O    -3.9862   -1.9862
            63  O1a O     4.8517    0.9241
            64  C8y C    -4.1862    0.8172
            65  O1a O    -3.5276   -0.3172
            66  O1a O    -4.8345    1.9517
            67  O1a O    -4.8379    0.4414
BOND        72
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   15  24 2
            24   17  25 1
            25   17  26 2
            26   18  27 1
            27   18  28 2
            28   20  29 1
            29   21  30 1
            30   21  31 2
            31   23  32 2
            32   24  33 1
            33   25  34 2
            34   25  35 1
            35   27  36 2
            36   28  37 1
            37   29  38 1
            38   29  39 2
            39   30  40 2
            40   31  41 1
            41   32  42 1
            42   32  43 1
            43   33  44 1
            44   34  45 1
            45   35  46 2
            46   36  47 1
            47   36  48 1
            48   37  49 1
            49   38  50 1
            50   38  51 2
            51   40  52 1
            52   40  53 1
            53   41  54 1
            54   42  55 1
            55   45  56 2
            56   45  57 1
            57   46  58 1
            58   47  59 1
            59   50  60 2
            60   51  61 1
            61   52  62 1
            62   56  63 1
            63   60  64 1
            64   60  65 1
            65   61  66 1
            66   64  67 1
            67    7  10 1
            68   33  42 2
            69   37  47 2
            70   41  52 2
            71   46  56 1
            72   61  64 2
///
ENTRY       C04577                      Compound
NAME        15-OxoETE;
            (5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid;
            15-Oxo-5,8,11-cis-13-trans-eicosatetraenoate;
            15-Oxo-5,8,11-cis-13-trans-icosatetraenoate
FORMULA     C20H30O3
MASS        318.2195
REMARK
REACTION    R04517 R04518
PATHWAY     ko00590  Arachidonic acid metabolism
ENZYME      1.1.1.232
DBLINKS     CAS: 81416-72-0
            PubChem: 7178
            ChEBI: 15559
            LIPIDMAPS: LMFA03060051
            LipidBank: DFA8158
            3DMET: B00733
            NIKKAJI: J716.153K
ATOM        23
            1   C2b C    27.7677  -20.8456
            2   C2b C    26.4865  -20.8513
            3   C1b C    28.8659  -21.4891
            4   C1b C    25.3765  -21.5070
            5   C1b C    29.9702  -20.8456
            6   C2b C    24.2605  -20.8633
            7   C1b C    31.0743  -21.4891
            8   C2b C    22.9910  -20.8693
            9   C6a C    32.1786  -20.8456
            10  C1b C    21.8927  -23.0244
            11  O6a O    33.2885  -21.4833
            12  O6a O    32.1786  -19.5702
            13  C2b C    22.9083  -25.2209
            14  C2b C    24.1897  -25.2149
            15  C2b C    25.2879  -24.5654
            16  C2b C    26.3978  -25.1973
            17  C5a C    27.6616  -25.1913
            18  C1b C    28.7539  -24.5478
            19  C1b C    29.8461  -25.1795
            20  C1b C    30.9386  -24.5417
            21  C1b C    32.0367  -25.1736
            22  C1a C    33.1291  -24.5300
            23  O5a O    28.3069  -26.8102
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   17  23 2
///
ENTRY       C04578                      Compound
NAME        16-Methoxy-2,3-dihydro-3-hydroxytabersonine
FORMULA     C22H28N2O4
MASS        384.2049
REMARK
REACTION    R04013 R05856
PATHWAY     ko00901  Indole alkaloid biosynthesis
ENZYME      2.1.1.99
DBLINKS     PubChem: 7179
            ChEBI: 18430
            3DMET: B01762
            NIKKAJI: J2.752.044H
ATOM        28
            1   C1z C     8.8849   -7.1585
            2   C1y C     9.5630   -6.7583
            3   C1y C     8.8849   -7.9587
            4   C8y C     7.5003   -7.1585
            5   C1x C     8.3082   -6.5096
            6   C1z C    10.2764   -7.1551
            7   N1y N     9.5665   -5.9932
            8   C1z C     9.5845   -8.3624
            9   N1x N     8.1930   -8.3624
            10  C8y C     7.5003   -7.9587
            11  C8x C     6.8083   -6.7652
            12  C1x C     8.7434   -5.8522
            13  C1x C    10.2799   -7.9622
            14  C2x C    10.9719   -6.7480
            15  C1b C    10.9512   -7.5483
            16  C1x C    10.2695   -5.5372
            17  C7a C     9.9667   -9.0405
            18  O1a O     8.9857   -9.3779
            19  C8x C     6.8083   -8.3658
            20  C8x C     6.1267   -7.1585
            21  C2x C    10.9753   -5.9374
            22  C1a C    11.6362   -7.1516
            23  O7a O    10.7600   -9.0440
            24  O6a O     9.5699   -9.7186
            25  C8y C     6.1267   -7.9587
            26  C1a C    11.1533   -9.7290
            27  O2a O     5.4375   -8.3478
            28  C1a C     4.7559   -7.9553
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1
            17    8  18 1 #Up
            18   10  19 1
            19   11  20 2
            20   14  21 2
            21   15  22 1
            22   17  23 1
            23   17  24 2
            24   19  25 2
            25   23  26 1
            26   25  27 1
            27   27  28 1
            28    7  12 1
            29    8  13 1
            30    9  10 1
            31   16  21 1
            32   20  25 1
///
ENTRY       C04579                      Compound
NAME        Inositol 1,2,3,5,6-pentakisphosphate;
            myo-Inositol 1,2,3,5,6-pentakisphosphate;
            1D-myo-Inositol 1,2,3,5,6-pentakisphosphate;
            1L-myo-Inositol 1,2,3,4,5-pentakisphosphate
FORMULA     C6H17O21P5
MASS        579.895
REACTION    R03372
PATHWAY     ko00562  Inositol phosphate metabolism
ENZYME      3.1.3.26        3.1.3.62
DBLINKS     PubChem: 7180
            ChEBI: 18345
            3DMET: B01763
            NIKKAJI: J885.458K
ATOM        32
            1   O1c O    23.0140  -18.5679
            2   P1b P    24.4054  -18.5679
            3   O1c O    25.7967  -18.5679
            4   O2b O    24.4054  -19.9592
            5   O1c O    24.4054  -17.1765
            6   P1b P    27.1872  -25.4552
            7   O2b O    27.1872  -24.2029
            8   O1c O    25.7958  -25.4552
            9   O1c O    27.1872  -26.8466
            10  O1c O    28.4394  -25.4552
            11  O2b O    27.1872  -18.6374
            12  O1a O    29.9687  -22.8116
            13  C1y C    28.3002  -22.1159
            14  C1y C    28.3002  -20.7246
            15  C1y C    27.1872  -22.8116
            16  C1y C    27.1872  -20.0287
            17  O2b O    29.4830  -20.0287
            18  C1y C    26.0045  -22.1159
            19  C1y C    26.0045  -20.7246
            20  P1b P    30.8743  -20.0287
            21  O2b O    24.7522  -22.8116
            22  O1c O    32.2658  -20.0287
            23  O1c O    30.8743  -21.4203
            24  O1c O    30.8743  -18.6374
            25  P1b P    23.4304  -22.8116
            26  O1c O    22.0391  -22.8116
            27  O1c O    23.4304  -24.2029
            28  O1c O    23.4301  -21.4203
            29  P1b P    27.1872  -17.2461
            30  O1c O    27.1872  -15.8546
            31  O1c O    28.5785  -17.2461
            32  O1c O    25.7958  -17.2461
BOND        32
            1     2   5 1
            2     6   7 1
            3     6   8 1
            4     6   9 1
            5     6  10 2
            6     1   2 1
            7     2   3 2
            8     2   4 1
            9    13  12 1 #Down
            10   13  14 1
            11   13  15 1
            12   14  16 1
            13   14  17 1 #Up
            14   15  18 1
            15   15   7 1 #Up
            16   16  19 1
            17   16  11 1 #Down
            18   17  20 1
            19   18  21 1 #Up
            20   19   4 1 #Up
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   18  19 1
            29   11  29 1
            30   29  30 1
            31   29  31 1
            32   29  32 2
///
ENTRY       C04580                      Compound
NAME        2-Deoxy-2,3-dehydro-N-acetylneuraminic acid
FORMULA     C11H17NO8
MASS        291.0954
ENZYME      3.2.1.18 (I)
DBLINKS     PubChem: 7181
            ChEBI: 28062
            PDB-CCD: DAN
            NIKKAJI: J534.549I
ATOM        20
            1   C1y C     0.0966    0.0724
            2   C1y C     0.0966   -0.6862
            3   O2x O    -0.5621    0.4483
            4   C1c C     0.8586    0.9690
            5   C1y C    -0.5621   -1.0690
            6   N1b N     0.8897   -1.4310
            7   C2y C    -1.2138    0.0724
            8   C1c C     0.8586    1.7241
            9   O1a O     0.1069    0.9724
            10  C2x C    -1.2138   -0.6862
            11  O1a O    -0.5655   -1.8207
            12  C5a C     0.8828   -2.2379
            13  C6a C    -1.5586    0.7379
            14  C1b C     1.3897    2.2517
            15  O1a O     0.1069    1.7241
            16  C1a C     1.5345   -2.6138
            17  O5a O     0.2345   -2.6138
            18  O6a O    -1.1655    1.3759
            19  O6a O    -2.3345    0.7517
            20  O1a O     2.1138    2.0586
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20    7  10 2
///
ENTRY       C04581                      Compound
NAME        3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone
FORMULA     C17H14O8
MASS        346.0689
REMARK
REACTION    R04505
ENZYME      2.1.1.84
DBLINKS     PubChem: 7182
            ChEBI: 27767
            KNApSAcK: C00004685
            3DMET: B00734
            NIKKAJI: J638.463C
ATOM        25
            1   C8y C    16.7590  -15.4687
            2   C8y C    16.7590  -16.8772
            3   C8y C    17.9755  -14.7516
            4   C8y C    15.5361  -14.7707
            5   O2x O    17.9883  -17.5815
            6   C8x C    15.5361  -17.5880
            7   C8y C    19.2047  -15.4559
            8   O5x O    17.9690  -13.3622
            9   C8y C    14.3260  -15.4687
            10  O1a O    15.5296  -13.3813
            11  C8y C    19.1475  -16.8837
            12  C8y C    14.3260  -16.8772
            13  O2a O    20.4084  -14.7579
            14  O1a O    13.1223  -14.7707
            15  C8y C    20.4213  -17.5752
            16  O2a O    13.1223  -17.5687
            17  C1a C    21.6187  -15.4494
            18  C8x C    20.4278  -18.9709
            19  C8x C    21.6250  -16.8837
            20  C1a C    11.9185  -16.8644
            21  C8y C    21.6250  -19.6752
            22  C8x C    22.8288  -17.5752
            23  C8y C    22.8351  -18.9709
            24  O1a O    21.6250  -21.0710
            25  O1a O    24.0451  -19.6624
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   18  21 2
            21   19  22 1
            22   21  23 1
            23   21  24 1
            24   23  25 1
            25    7  11 2
            26    9  12 2
            27   22  23 2
///
ENTRY       C04582                      Compound
NAME        S-Methyl-5-thio-D-ribulose 1-phosphate
FORMULA     C6H13O7PS
MASS        260.012
REACTION    R04420 R07392
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko01100  Metabolic pathways
ENZYME      4.2.1.109       5.3.1.23
DBLINKS     PubChem: 7183
            ChEBI: 28096
            3DMET: B04948
            NIKKAJI: J2.752.046D
ATOM        15
            1   C1c C    15.9407  -17.7721
            2   C5a C    15.9407  -16.7404
            3   C1c C    15.9407  -19.1979
            4   O1a O    17.3665  -17.7721
            5   C1b C    15.9407  -15.3077
            6   O5a O    17.3665  -16.7404
            7   C1b C    15.9407  -20.6305
            8   O1a O    17.3665  -19.1979
            9   O2b O    17.1759  -14.5916
            10  S2a S    17.1759  -21.3466
            11  P1b P    18.6019  -14.5916
            12  C1a C    18.4180  -20.6305
            13  O1c O    20.0279  -14.5916
            14  O1c O    18.6019  -13.1656
            15  O1c O    18.5954  -16.0240
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   11  15 2
///
ENTRY       C04583                      Compound
NAME        6-Hydroxyl-1,6-dihydropurine ribonucleoside
FORMULA     C10H14N4O5
MASS        270.0964
ENZYME      3.5.4.4 (I)
DBLINKS     PubChem: 7184
            PDB-CCD: PRH
            NIKKAJI: J2.752.090A
ATOM        19
            1   C1y C    25.2000  -18.6200
            2   O2x O    24.2200  -17.8500
            3   C1y C    24.8500  -19.8100
            4   C1y C    23.1700  -18.6200
            5   C1y C    23.5200  -19.8100
            6   O1a O    25.5500  -20.8600
            7   C1b C    21.9800  -18.2000
            8   O1a O    22.8200  -20.8600
            9   O1a O    21.0000  -19.0400
            10  C8y C    27.6500  -17.7800
            11  C8y C    27.6500  -16.5200
            12  N2x N    28.7700  -18.4100
            13  C1y C    28.7700  -15.8900
            14  C2x C    29.8900  -17.7800
            15  N1x N    29.8900  -16.5200
            16  O1a O    28.7700  -14.5600
            17  N5x N    26.4517  -16.1306
            18  C8x C    25.7110  -17.1500
            19  N4y N    26.4517  -18.1694
BOND        21
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1 #Up
            7     5   8 1 #Down
            8     7   9 1
            9     4   5 1
            10   10  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1
            16   14  15 1
            17   11  17 1
            18   17  18 2
            19   18  19 1
            20   10  19 1
            21    1  19 1 #Up
///
ENTRY       C04584                      Compound
NAME        6-Imino-5-oxocyclohexa-1,3-dienecarboxylate
FORMULA     C7H5NO3
MASS        151.0269
REACTION    R02666
ENZYME      1.10.3.5
DBLINKS     PubChem: 7185
            ChEBI: 15953
            3DMET: B00735
            NIKKAJI: J2.752.140A
ATOM        11
            1   C2y C    18.5659  -16.8471
            2   C2y C    17.3608  -17.5459
            3   C6a C    18.5659  -15.4498
            4   C2x C    19.7902  -17.5459
            5   C5x C    17.3608  -18.9497
            6   N2a N    16.1557  -16.8471
            7   O6a O    19.7710  -14.7575
            8   O6a O    17.3545  -14.7639
            9   C2x C    19.7902  -18.9497
            10  C2x C    18.5659  -19.6676
            11  O5x O    16.1493  -19.6420
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    9  10 2
///
ENTRY       C04586                      Compound
NAME        Diethyl (2R,3R)-2-methyl-3-hydroxysuccinate
FORMULA     C9H16O5
MASS        204.0998
REACTION    R04387
ENZYME      1.1.1.229
DBLINKS     PubChem: 7186
            ChEBI: 17132
            NIKKAJI: J2.752.141J
ATOM        14
            1   C1c C    18.5973  -16.8661
            2   C1c C    17.3879  -17.5674
            3   C7a C    19.8134  -17.5674
            4   C1a C    18.5973  -15.4701
            5   C7a C    16.1784  -16.8661
            6   O1a O    17.3879  -18.9699
            7   O7a O    19.8068  -18.9699
            8   O6a O    21.0227  -16.8661
            9   O7a O    16.1784  -15.4701
            10  O6a O    14.9688  -17.5739
            11  C1b C    21.0164  -19.6712
            12  C1b C    17.3943  -14.7753
            13  C1a C    21.0099  -21.0737
            14  C1a C    17.3308  -13.3727
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
///
ENTRY       C04587                      Compound
NAME        Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate
FORMULA     C9H16O5
MASS        204.0998
DBLINKS     PubChem: 7187
            NIKKAJI: J2.752.142H
ATOM        14
            1   C1c C    18.5973  -16.8661
            2   C1c C    17.3879  -17.5674
            3   C7a C    19.8134  -17.5674
            4   C1a C    18.5973  -15.4701
            5   C7a C    16.1784  -16.8661
            6   O1a O    17.3879  -18.9699
            7   O7a O    19.8068  -18.9699
            8   O6a O    21.0227  -16.8661
            9   O7a O    16.1784  -15.4701
            10  O6a O    14.9688  -17.5739
            11  C1b C    21.0164  -19.6712
            12  C1b C    17.3943  -14.7753
            13  C1a C    21.0099  -21.0737
            14  C1a C    17.3308  -13.3727
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
///
ENTRY       C04589                      Compound
NAME        UDP-N-acetyl-D-galactosamine 4,6-bissulfate
FORMULA     C17H27N3O23P2S2
MASS        766.9952
REACTION    R04476
ENZYME      2.8.2.7
DBLINKS     PubChem: 7188
            ChEBI: 16544
            NIKKAJI: J2.752.143F
ATOM        47
            1   C1y C    22.6123  -26.6608
            2   C1y C    22.6123  -28.0093
            3   O2x O    21.4317  -25.9835
            4   O2b O    23.7806  -25.9835
            5   C1y C    21.4317  -28.6867
            6   N1b N    24.2839  -28.8172
            7   C1y C    20.2571  -26.6608
            8   P1b P    25.1415  -25.9897
            9   C1y C    20.2571  -28.0093
            10  O1a O    21.4317  -30.0414
            11  C5a C    24.3027  -30.4701
            12  C1b C    19.1572  -25.8716
            13  O2c O    26.4901  -25.9897
            14  O1c O    25.1415  -24.6413
            15  O1c O    25.1415  -27.3445
            16  O2a O    18.9336  -28.6619
            17  C1a C    23.1280  -31.1351
            18  O5a O    25.4771  -31.1475
            19  O2a O    19.1509  -24.2746
            20  P1b P    27.8447  -25.9897
            21  S4a S    17.5788  -28.6555
            22  S4a S    17.7963  -24.2685
            23  O2b O    29.1994  -25.9960
            24  O1c O    27.8447  -24.6413
            25  O1c O    27.8384  -27.3445
            26  O1d O    17.5788  -27.3072
            27  O1d O    16.2241  -28.6555
            28  O1d O    17.5726  -30.0104
            29  O1d O    17.7963  -22.9199
            30  O1d O    16.4478  -24.2685
            31  O1d O    17.7902  -25.6231
            32  C1b C    29.4852  -27.3133
            33  C1y C    30.7715  -27.7235
            34  O2x O    31.8528  -26.9468
            35  C1y C    31.2066  -29.0160
            36  C1y C    32.9589  -27.7545
            37  C1y C    32.5612  -29.0160
            38  O1a O    30.4174  -30.1160
            39  N4y N    34.0153  -25.5546
            40  O1a O    33.3567  -30.1097
            41  C8y C    32.8533  -24.8587
            42  C8x C    35.2085  -24.8587
            43  N4x N    32.8533  -23.4916
            44  O5x O    31.6789  -25.5236
            45  C8x C    35.2085  -23.4916
            46  C8y C    34.0217  -22.8143
            47  O5x O    34.0153  -21.4595
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Up
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   13  20 1
            20   16  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   21  28 2
            28   22  29 1
            29   22  30 2
            30   22  31 2
            31   23  32 1
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1 #Up
            39   37  40 1 #Down
            40   39  41 1
            41   39  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 2
            45   43  46 1
            46   46  47 2
            47    7   9 1
            48   36  37 1
            49   45  46 1
///
ENTRY       C04590                      Compound
NAME        sn-3-O-(Geranylgeranyl)glycerol 1-phosphate
FORMULA     C23H41O6P
MASS        444.2641
REMARK
REACTION    R04158 R04520
ENZYME      2.5.1.41        2.5.1.42
DBLINKS     PubChem: 7189
            ChEBI: 16206
            NIKKAJI: J548.475H
ATOM        30
            1   P1b P    38.9657  -13.9591
            2   O2b O    38.9720  -15.3651
            3   O1c O    37.5660  -13.9655
            4   O1c O    38.9657  -12.5595
            5   O1c O    40.3651  -13.9591
            6   C1b C    38.9720  -16.7648
            7   C1c C    37.7594  -17.4677
            8   C1b C    37.7594  -18.8673
            9   O1a O    36.5470  -16.7648
            10  O2a O    36.5470  -19.5704
            11  C1b C    35.3279  -18.8673
            12  C2b C    34.1155  -19.5704
            13  C2c C    32.8963  -18.8673
            14  C1b C    31.6839  -19.5704
            15  C1a C    32.8963  -17.4677
            16  C1b C    30.4713  -18.8673
            17  C2b C    29.2523  -19.5704
            18  C2c C    28.0397  -18.8673
            19  C1b C    26.8337  -19.5575
            20  C1a C    28.0397  -17.4677
            21  C1b C    26.8271  -21.0410
            22  C2b C    27.8590  -21.7697
            23  C2c C    27.8719  -23.1759
            24  C1b C    29.0911  -23.8659
            25  C1a C    26.6595  -23.8853
            26  C1b C    29.1040  -25.2721
            27  C2b C    30.3230  -25.9621
            28  C2c C    30.3293  -27.3617
            29  C1a C    31.5548  -28.0583
            30  C1a C    29.1233  -28.0712
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Down
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
///
ENTRY       C04592                      Compound
NAME        Toluene-cis-dihydrodiol;
            (1S,2R)-3-Methylcyclohexa-3,5-diene-1,2-diol
FORMULA     C7H10O2
MASS        126.0681
REACTION    R03559 R04088
PATHWAY     ko00622  Toluene and xylene degradation
ENZYME      1.3.1.19        1.14.12.11
DBLINKS     PubChem: 7190
            ChEBI: 15565
            NIKKAJI: J463.417I
ATOM        9
            1   C1y C    29.3140  -16.6059
            2   C2y C    28.0878  -15.9303
            3   C1y C    29.3190  -18.0473
            4   O1a O    30.5014  -15.9015
            5   C2x C    26.8054  -16.6622
            6   C1a C    28.0490  -14.5502
            7   C2x C    28.1316  -18.7517
            8   O1a O    30.4839  -18.6892
            9   C2x C    26.8354  -18.0761
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     7   9 2
///
ENTRY       C04593                      Compound
NAME        (2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate;
            Methylisocitrate;
            Methylisocitric acid
FORMULA     C7H10O7
MASS        206.0427
REACTION    R00409 R04425
PATHWAY     ko00640  Propanoate metabolism
ENZYME      4.1.3.30        4.2.1.99
DBLINKS     PubChem: 7191
            ChEBI: 15607
            PDB-CCD: MIC
            3DMET: B01764
            NIKKAJI: J1.534.785F
ATOM        14
            1   C1c C    17.5000  -17.5716
            2   C1d C    16.0655  -16.9282
            3   C1b C    18.7093  -16.8767
            4   C6a C    17.5000  -19.1838
            5   C6a C    16.0655  -15.6725
            6   C1a C    14.7798  -17.4894
            7   O1a O    16.0784  -18.2983
            8   C6a C    19.9250  -17.5716
            9   O6a O    16.3543  -19.8085
            10  O6a O    18.7157  -19.8785
            11  O6a O    17.3713  -14.9777
            12  O6a O    14.8498  -14.9777
            13  O6a O    19.9508  -18.8950
            14  O6a O    21.1344  -16.8704
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    8  13 1
            13    8  14 2
///
ENTRY       C04594                      Compound
NAME        (9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid;
            (9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoate;
            13(S)-EOD
FORMULA     C18H30O3
MASS        294.2195
REMARK
REACTION    R04521
ENZYME      4.2.1.92
DBLINKS     PubChem: 7192
            ChEBI: 15654
            LIPIDMAPS: LMFA01070015
            3DMET: B00736
            NIKKAJI: J2.752.160F
ATOM        21
            1   C2y C    13.2074  -15.4885
            2   C1y C    14.4204  -16.1815
            3   O2x O    14.4204  -14.7826
            4   C2b C    12.0011  -16.1815
            5   C1b C    15.7231  -15.5078
            6   C2b C    12.0011  -17.5806
            7   C1b C    16.8974  -16.2585
            8   C2b C    13.2074  -18.2800
            9   C1b C    18.1359  -15.6169
            10  C1b C    14.4204  -17.5806
            11  C1b C    19.3102  -16.3741
            12  C1b C    15.6267  -18.2800
            13  C1a C    20.5489  -15.7259
            14  C1b C    16.8332  -17.5806
            15  C1b C    18.0460  -18.2800
            16  C1b C    19.2525  -17.5806
            17  C1b C    20.4590  -18.2800
            18  C1b C    21.6718  -17.5806
            19  C6a C    22.8783  -18.2800
            20  O6a O    22.8783  -19.6726
            21  O6a O    24.0911  -17.5806
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    2   3 1 #Up
///
ENTRY       C04596                      Compound
NAME        1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene;
            1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene;
            DDE
FORMULA     C14H8Cl4
MASS        315.938
REMARK
REACTION    R04522 R05268 R05475 R05497
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
            ko01100  Metabolic pathways
ENZYME      1.97.1.-        4.5.1.1
DBLINKS     CAS: 72-55-9
            PubChem: 7193
            ChEBI: 16598
            3DMET: B00737
            NIKKAJI: J2.817G
ATOM        18
            1   C2c C    24.9200  -16.4283
            2   C8y C    26.1312  -17.1271
            3   C8y C    23.7029  -17.1271
            4   C2c C    24.9200  -15.0306
            5   C8x C    26.1312  -18.5248
            6   C8x C    27.3484  -16.4283
            7   C8x C    23.7029  -18.5248
            8   C8x C    22.4974  -16.4283
            9   X   Cl   26.1312  -14.3258
            10  X   Cl   23.7088  -14.3258
            11  C8x C    27.3484  -19.2294
            12  C8x C    28.5598  -17.1271
            13  C8x C    22.4974  -19.2294
            14  C8x C    21.2802  -17.1271
            15  C8y C    28.5598  -18.5248
            16  C8y C    21.2802  -18.5248
            17  X   Cl   29.7710  -19.2294
            18  X   Cl   20.0747  -19.2294
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1
            14   11  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   12  15 1
            19   14  16 2
///
ENTRY       C04597                      Compound
NAME        1,2-Bis(3,4-dimethoxyphenyl)propane-1,3-diol
FORMULA     C19H24O6
MASS        348.1573
REACTION    R04461
ENZYME      1.11.1.14
DBLINKS     PubChem: 7194
            ChEBI: 27670
            NIKKAJI: J1.902.178E
ATOM        25
            1   C8y C    28.1240  -20.4275
            2   C1c C    28.1240  -21.8293
            3   C8x C    29.3394  -19.7267
            4   C8x C    26.9217  -19.7331
            5   C1c C    29.3394  -22.5300
            6   C1b C    26.9154  -22.5300
            7   C8y C    29.3457  -18.3315
            8   C8x C    26.9154  -18.3380
            9   C8y C    29.3457  -23.9573
            10  O1a O    30.5480  -21.8293
            11  O1a O    25.7001  -21.8293
            12  C8y C    28.1240  -17.6371
            13  O2a O    30.5609  -17.6306
            14  C8x C    30.5480  -24.6519
            15  C8x C    28.1306  -24.6583
            16  O2a O    28.1240  -16.2355
            17  C1a C    31.7697  -18.3315
            18  C8y C    30.5545  -26.0535
            19  C8x C    28.1240  -26.0599
            20  C1a C    29.3329  -15.5346
            21  C8y C    29.3457  -26.7543
            22  O2a O    31.7697  -26.7479
            23  O2a O    29.3457  -28.1495
            24  C1a C    31.7762  -28.1432
            25  C1a C    28.1369  -28.8568
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    9  14 2
            14    9  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   18  21 2
            21   18  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25    8  12 2
            26   19  21 1
///
ENTRY       C04598                      Compound
NAME        2-Acetyl-1-alkyl-sn-glycero-3-phosphocholine;
            Platelet-activating factor;
            PAF
FORMULA     C10H22NO7PR
REMARK
COMMENT     Lipid mediator
REACTION    R03437 R04321 R04452 R04722
PATHWAY     ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
            ko05310  Asthma
ENZYME      2.3.1.67        2.3.1.149       2.7.8.2         3.1.1.47
DBLINKS     PubChem: 7195
            ChEBI: 36707
ATOM        20
            1   C1c C    23.5756  -19.7707
            2   C1b C    23.5756  -21.1109
            3   O7a O    24.7352  -19.0889
            4   C1b C    22.4044  -19.0948
            5   O2b O    24.7352  -21.7810
            6   C7a C    25.9123  -18.4362
            7   O2a O    22.4044  -17.7603
            8   P1b P    26.0637  -21.7693
            9   C1a C    27.0543  -19.1412
            10  O6a O    25.8890  -17.2476
            11  R   R    23.5756  -17.0844
            12  O2b O    27.4099  -21.7693
            13  O1c O    26.0637  -20.4350
            14  O1c O    26.0637  -23.1154
            15  C1b C    28.0799  -22.9348
            16  C1b C    29.4260  -22.9348
            17  N1d N    30.0961  -24.1001 #+
            18  C1a C    31.9608  -24.1234
            19  C1a C    29.2045  -25.4579
            20  C1a C    30.9819  -25.6443
BOND        19
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 1
///
ENTRY       C04599                      Compound
NAME        1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine;
            MPTP
FORMULA     C12H15N
MASS        173.1204
COMMENT     neurotoxin
REACTION    R04523
PATHWAY     ko05012  Parkinson's disease
ENZYME      1.14.13.8
DBLINKS     CAS: 28289-54-5
            PubChem: 7196
            ChEBI: 17963
            NIKKAJI: J22.909A
ATOM        13
            1   C2y C    18.0297  -17.2137
            2   C8y C    16.6421  -17.2263
            3   C1x C    18.7395  -18.4221
            4   C2x C    18.7139  -16.0051
            5   C8x C    15.9516  -18.4605
            6   C8x C    15.9260  -16.0116
            7   C1x C    20.1396  -18.4284
            8   C1x C    20.1142  -16.0560
            9   C8x C    14.5513  -18.4540
            10  C8x C    14.5259  -16.0372
            11  N1y N    20.8304  -17.1944
            12  C8x C    13.8416  -17.2456
            13  C1a C    22.2177  -17.2516
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13    8  11 1
            14   10  12 2
///
ENTRY       C04604                      Compound
NAME        3-Hydroxy-2-methylpyridine-4,5-dicarboxylate
FORMULA     C8H7NO5
MASS        197.0324
REACTION    R03461 R04524
PATHWAY     ko00750  Vitamin B6 metabolism
ENZYME      4.1.1.51
DBLINKS     PubChem: 7197
            ChEBI: 17978
            3DMET: B00738
            NIKKAJI: J102.235K
ATOM        14
            1   C8y C    17.3770  -16.8672
            2   C8y C    18.6020  -17.5663
            3   C8y C    16.1712  -17.5663
            4   C6a C    17.3770  -15.4690
            5   C8x C    18.6020  -18.9773
            6   C6a C    19.8078  -16.8608
            7   C8y C    16.1712  -18.9773
            8   O1a O    14.9590  -16.8672
            9   O6a O    18.5828  -14.7764
            10  O6a O    16.1649  -14.7829
            11  N5x N    17.3770  -19.6893
            12  O6a O    21.0136  -17.5600
            13  O6a O    19.8015  -15.6090
            14  C1a C    14.9590  -19.6636
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  11 2
///
ENTRY       C04606                      Compound
NAME        5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene
FORMULA     C16H14O4S2
MASS        334.0334
REACTION    R04525
ENZYME      3.1.1.66
DBLINKS     PubChem: 7198
            ChEBI: 16013
            NIKKAJI: J410.279G
ATOM        22
            1   C8y C    21.2981  -18.6471
            2   C8y C    22.6061  -18.6471
            3   S2x S    20.1649  -19.3039
            4   C8x C    21.2981  -17.3391
            5   C8x C    22.6061  -17.3391
            6   S2x S    23.7332  -19.3039
            7   C8y C    19.0439  -18.6591
            8   C8x C    19.0378  -17.3391
            9   C8x C    24.8664  -17.3391
            10  C8x C    24.8664  -18.6471
            11  C3b C    17.9107  -19.3101
            12  C3b C    16.7716  -18.6591
            13  C1c C    15.6384  -18.0021
            14  C1b C    14.5052  -18.6591
            15  O7a O    15.6384  -16.6881
            16  O7a O    13.3660  -18.0021
            17  C7a C    16.7716  -16.0372
            18  C7a C    12.2328  -18.6591
            19  C1a C    17.9046  -16.6941
            20  O6a O    16.7957  -14.6823
            21  C1a C    11.0996  -17.9959
            22  O6a O    12.2389  -19.9669
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 3
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 2
            22    7   8 2
            23    9  10 2
///
ENTRY       C04608                      Compound
NAME        Apigenin 7-O-beta-D-glucoside;
            7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone;
            Apigenin 7-O-glucoside;
            Apigetrin;
            7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-
            benzopyran-4-one;
            Cosmetin;
            Cosmosiin
FORMULA     C21H20O10
MASS        432.1056
REMARK
REACTION    R03574 R04526 R06821 R06826
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.3.1.115       2.4.1.81        2.4.1.236       2.4.2.25
DBLINKS     CAS: 578-74-5
            PubChem: 7199
            ChEBI: 16778
            KNApSAcK: C00001017
            3DMET: B01765
            NIKKAJI: J22.571A
ATOM        31
            1   O2a O    26.3950  -15.8605
            2   C1y C    25.1927  -16.5575
            3   O2x O    23.9710  -15.8605
            4   C1y C    25.1927  -17.9648
            5   C1y C    22.7687  -16.5575
            6   C1y C    23.9710  -18.6748
            7   O1a O    26.3950  -18.6555
            8   C1y C    22.7687  -17.9648
            9   C1b C    21.5597  -15.8605
            10  O1a O    23.9710  -20.0691
            11  O1a O    21.5597  -18.6555
            12  O1a O    20.3513  -16.5588
            13  C8y C    30.0357  -16.5568
            14  C8y C    30.0357  -17.9638
            15  O2x O    31.2636  -15.8532
            16  C8x C    28.8204  -15.8467
            17  C8y C    31.2573  -18.6802
            18  C8y C    28.8204  -18.6611
            19  C8y C    32.4982  -16.5505
            20  C8y C    27.6116  -16.5568
            21  C8x C    32.4854  -17.9766
            22  O5x O    31.3208  -20.0746
            23  C8x C    27.6116  -17.9638
            24  O1a O    28.8139  -20.0553
            25  C8y C    33.7004  -15.8595
            26  C8x C    33.7004  -14.4653
            27  C8x C    34.8966  -16.5505
            28  C8x C    34.9029  -13.7617
            29  C8x C    36.1054  -15.8595
            30  C8y C    36.1054  -14.4718
            31  O1a O    37.3142  -13.7810
BOND        34
            1     5   8 1
            2     5   9 1 #Up
            3     6  10 1 #Up
            4     8  11 1 #Down
            5     6   8 1
            6     9  12 1
            7     2   1 1 #Up
            8     2   3 1
            9     2   4 1
            10    3   5 1
            11    4   6 1
            12    4   7 1 #Down
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   17  22 2
            22   18  23 1
            23   18  24 1
            24   19  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 2
            28   27  29 1
            29   28  30 1
            30   30  31 1
            31   19  21 2
            32   20  23 2
            33   29  30 2
            34   20   1 1
///
ENTRY       C04609                      Compound
NAME        Aerobacter aerogenes capsular polysaccharide
DBLINKS     PubChem: 7200
///
ENTRY       C04611                      Compound
NAME        Indol-3-ylacetyl-myo-inositol L-arabinoside
FORMULA     C21H27NO11
MASS        469.1584
REACTION    R04335
ENZYME      2.4.2.34
DBLINKS     PubChem: 7202
            ChEBI: 28071
            NIKKAJI: J2.752.230K
ATOM        33
            1   C8y C    30.8385  -20.1057
            2   C8y C    33.2280  -20.1057
            3   C8y C    30.8385  -18.7324
            4   C8x C    29.6407  -20.8081
            5   C8x C    33.2218  -18.7324
            6   C1b C    34.4070  -20.7830
            7   N4x N    32.0302  -18.0362
            8   C8x C    29.6407  -18.0487
            9   C8x C    28.4554  -20.1057
            10  C7a C    35.5861  -20.0995
            11  C8x C    28.4554  -18.7324
            12  O7a O    36.7714  -20.7706
            13  O6a O    35.5797  -18.7324
            14  C1y C    37.9505  -21.4479
            15  C1y C    39.1358  -20.7706
            16  C1y C    37.9505  -22.8276
            17  C1y C    40.3336  -21.4479
            18  O1a O    39.1294  -19.4034
            19  C1y C    39.1358  -23.5236
            20  O1a O    36.7714  -23.5049
            21  C1y C    40.3336  -22.8276
            22  O1a O    41.6067  -20.9148
            23  O1a O    39.1294  -24.8910
            24  O2a O    41.5127  -23.5049
            25  C1y C    42.7795  -24.1320
            26  C1y C    42.7795  -25.4930
            27  O2x O    43.9711  -23.4547
            28  C1y C    43.9711  -26.1828
            29  O1a O    41.5942  -26.1828
            30  C1x C    45.1502  -24.1320
            31  C1y C    45.1502  -25.4930
            32  O1a O    43.9711  -27.5438
            33  O1a O    46.3355  -26.1767
BOND        36
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 2
            13   14  12 1 #Up
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1
            21   17  22 1 #Down
            22   19  23 1 #Down
            23   21  24 1 #Up
            24   25  24 1 #Down
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   28  31 1
            31   28  32 1 #Down
            32   31  33 1 #Down
            33    5   7 1
            34    9  11 1
            35   19  21 1
            36   30  31 1
///
ENTRY       C04613                      Compound
NAME        UDP-2-acetamido-4-dehydro-2,6-dideoxyglucose
FORMULA     C17H25N3O16P2
MASS        589.071
REACTION    R04529
ENZYME      2.6.1.34
DBLINKS     PubChem: 7204
            ChEBI: 17867
            NIKKAJI: J2.752.243B
ATOM        38
            1   C1y C    33.0789  -22.7789
            2   N4y N    34.1462  -20.5571
            3   O2x O    31.9594  -21.9624
            4   C1y C    32.6766  -24.0501
            5   C8y C    32.9682  -19.8573
            6   C8x C    35.3474  -19.8573
            7   C1y C    30.8690  -22.7555
            8   C1y C    31.3063  -24.0501
            9   O1a O    33.4755  -25.1581
            10  N4x N    32.9682  -18.4754
            11  O5x O    31.7844  -20.5338
            12  C8x C    35.3474  -18.4754
            13  C1b C    29.5686  -22.3356
            14  O1a O    30.5075  -25.1638
            15  C8y C    34.1519  -17.7873
            16  O2b O    29.2828  -21.0061
            17  O5x O    34.1462  -16.4344
            18  P1b P    27.9125  -21.0004
            19  O2c O    26.5420  -21.0004
            20  O1c O    27.9125  -19.6358
            21  O1c O    27.9065  -22.3649
            22  P1b P    25.1834  -21.0004
            23  O2b O    23.8129  -21.0004
            24  O1c O    25.1834  -19.6358
            25  O1c O    25.1834  -22.3649
            26  C1y C    22.6350  -21.6768
            27  C1y C    22.6350  -23.0588
            28  O2x O    21.4337  -21.0004
            29  C1y C    21.4337  -23.7585
            30  N1b N    23.7779  -23.8986
            31  C1y C    20.2499  -21.6768
            32  C5x C    20.2499  -23.0588
            33  O1a O    21.4279  -25.1290
            34  C5a C    24.7635  -24.8899
            35  C1a C    19.0661  -21.0004
            36  O5x O    19.0604  -23.7411
            37  C1a C    24.7577  -26.2835
            38  O5a O    25.9763  -24.1784
BOND        40
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 2
            36   34  37 1
            37   34  38 2
            38    7   8 1
            39   12  15 1
            40   31  32 1
///
ENTRY       C04614                      Compound
NAME        alpha-D-Mannosyl-1,3-(R1)-beta-D-mannosyl-R2;
            3-(alpha-D-Mannosyl)-beta-D-mannosyl-R
FORMULA     C12H21O11R
DBLINKS     PubChem: 7205
ATOM        24
            1   C1y C     0.7241    0.3172
            2   O2a O     0.7241   -0.4931
            3   C1y C     0.0172    0.7276
            4   C1y C     1.4276    0.7276
            5   C1y C     0.0207   -0.9034
            6   C1y C     0.0172    1.5448
            7   O1a O    -0.6897    0.3172
            8   C1y C     1.4276    1.5448
            9   O1a O     2.2241    0.4069
            10  O2x O    -0.6828   -0.4931
            11  C1y C     0.0207   -1.7172
            12  O2x O     0.7241    1.9517
            13  C1b C    -0.6897    1.9517
            14  O2a O     2.1379    1.9517
            15  C1y C    -1.3966   -0.9034
            16  C1y C    -0.6828   -2.1276
            17  O1a O     0.9103   -2.1552
            18  O1a O    -0.6897    2.7690
            19  R   R     2.8448    1.5414
            20  C1y C    -1.3966   -1.7172
            21  C1b C    -2.1034   -0.4931
            22  O1a O    -0.6828   -2.9448
            23  O1a O    -2.1034   -2.1276
            24  O1a O    -2.1034    0.3241
BOND        25
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    8  14 1 #Up
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1 #Up
            21   16  22 1 #Up
            22   20  23 1 #Down
            23   21  24 1
            24    8  12 1
            25   16  20 1
///
ENTRY       C04615                      Compound
NAME        alpha-D-Mannosylchitobiosyldiphosphodolichol
FORMULA     C42H74N2O22P2(C5H8)n
REMARK      Same as: G10594
REACTION    R04331
ENZYME      2.4.1.-
DBLINKS     PubChem: 7206
ATOM        73
            1   C1b C    38.5700  -14.9800
            2   C1b C    37.5200  -15.6800
            3   C2c C    36.2600  -14.9800
            4   C1a C    36.2600  -13.5800
            5   C1b C    35.0700  -17.0800
            6   C2b C    35.0700  -15.6800
            7   C1b C    34.0200  -17.7100
            8   C1c C    32.7600  -17.0100
            9   C1a C    32.7600  -15.6100
            10  C1b C    31.5700  -19.1100
            11  C1b C    31.5700  -17.7100
            12  O2b O    30.3100  -19.9500
            13  P1b P    28.8400  -19.9500
            14  O2c O    27.3700  -19.9500
            15  O1c O    28.8400  -18.4800
            16  O1c O    28.8400  -21.4200
            17  P1b P    25.9000  -19.9500
            18  O2b O    24.4300  -19.9500
            19  O1c O    25.9000  -18.4800
            20  O1c O    25.9000  -21.4200
            21  C1y C    23.2400  -20.6500
            22  O2x O    22.0500  -19.9500
            23  C1y C    20.8600  -20.6500
            24  C1y C    20.8600  -22.0500
            25  C1y C    22.0500  -22.7500
            26  C1y C    23.2400  -22.0500
            27  C1b C    19.6000  -19.9500
            28  O2a O    19.6000  -22.7500
            29  O1a O    22.0500  -24.1500
            30  N1b N    24.4300  -22.7500
            31  O1a O    19.6000  -18.5500
            32  C1a C    52.2900  -15.6800
            33  C2c C    51.0300  -14.9800
            34  C2b C    49.7700  -15.6800
            35  C1a C    51.0300  -13.5800
            36  C1b C    48.5100  -14.9800
            37  C1b C    47.3200  -15.6800
            38  C2c C    46.0600  -14.9800
            39  C2b C    44.8000  -15.6800
            40  C1a C    46.0600  -13.5800
            41  C1b C    43.5400  -14.9800
            42  C1b C    42.3500  -15.6800
            43  C2c C    41.0900  -14.9800
            44  C2b C    39.8300  -15.6800
            45  C1a C    41.0900  -13.5800
            46  C1y C    18.3876  -23.4500
            47  O2x O    17.1921  -22.7596
            48  C1y C    15.9796  -23.4595
            49  C1y C    15.9794  -24.8595
            50  C1y C    17.1749  -25.5499
            51  C1y C    18.3874  -24.8500
            52  C1b C    14.7671  -22.7595
            53  O1a O    17.1749  -26.9499
            54  O2a O    14.7670  -25.5595
            55  N1b N    19.5998  -25.5500
            56  C5a C    24.4300  -24.1500
            57  O5a O    23.2176  -24.8500
            58  C1a C    25.6424  -24.8500
            59  C5a C    19.5998  -26.9500
            60  O5a O    18.3874  -27.6500
            61  C1a C    20.8123  -27.6500
            62  O1a O    14.7671  -21.3595
            63  C1y C    13.5546  -26.2595
            64  O2x O    12.3574  -25.5680
            65  C1y C    11.1448  -26.2678
            66  C1y C    11.1445  -27.6678
            67  C1y C    12.3417  -28.3593
            68  C1y C    13.5543  -27.6595
            69  C1b C     9.9324  -25.5678
            70  O1a O    12.3417  -29.7593
            71  O1a O    14.7667  -28.3595
            72  O1a O     9.9321  -28.3678
            73  O1a O     9.9324  -24.1678
BOND        75
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   21  18 1 #Down
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   21  26 1
            27   23  27 1 #Up
            28   24  28 1 #Down
            29   25  29 1 #Up
            30   26  30 1 #Down
            31   27  31 1
            32   36  37 1
            33   37  38 1
            34   38  39 2
            35   38  40 1
            36   39  41 1
            37   34  36 1
            38   32  33 1
            39   33  34 2
            40   41  42 1
            41   42  43 1
            42   43  44 2
            43   43  45 1
            44   44   1 1
            45   33  35 1
            46   46  28 1 #Up
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   46  51 1
            53   48  52 1 #Up
            54   50  53 1 #Up
            55   49  54 1 #Down
            56   51  55 1 #Down
            57   30  56 1
            58   56  57 2
            59   56  58 1
            60   55  59 1
            61   59  60 2
            62   59  61 1
            63   52  62 1
            64   63  54 1 #Down
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   63  68 1
            71   65  69 1 #Up
            72   67  70 1 #Up
            73   68  71 1 #Up
            74   66  72 1 #Down
            75   69  73 1
BRACKET     1    34.7900  -18.2000   34.7900  -12.9500
            1    37.8000  -12.9500   37.8000  -18.2000
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C04617                      Compound
NAME        (1S,2S)-1-Hydroxypropane-1,2,3-tricarboxylate;
            D-erythro-Isocitric acid
FORMULA     C6H8O7
MASS        192.027
REACTION    R02318
ENZYME      5.1.2.6
DBLINKS     CAS: 30810-51-6
            PubChem: 7207
            ChEBI: 160
            NIKKAJI: J1.823.595A
ATOM        13
            1   C1c C    12.1583   -6.2703
            2   C1c C    12.8733   -6.6836
            3   C1b C    11.4475   -6.6836
            4   C6a C    12.1583   -5.4470
            5   C6a C    12.8733   -7.5103
            6   O1a O    13.5917   -6.2703
            7   C6a C    10.7292   -6.2703
            8   O6a O    12.8767   -5.0371
            9   O6a O    11.4441   -5.0371
            10  O6a O    12.1583   -7.9203
            11  O6a O    13.5917   -7.9203
            12  O6a O    10.7326   -5.4470
            13  O6a O    10.0142   -6.6871
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 2
///
ENTRY       C04618                      Compound
NAME        (3R)-3-Hydroxybutanoyl-[acyl-carrier protein];
            (R)-3-Hydroxybutanoyl-[acyl-carrier protein]
FORMULA     C4H7O2SR
REACTION    R04428 R04533
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.100       2.3.1.85        2.3.1.86        4.2.1.58
DBLINKS     PubChem: 7208
ATOM        8
            1   C1a C    21.3773  -24.2471
            2   C1c C    22.5883  -23.5432
            3   C1b C    23.7991  -24.2471
            4   C5a C    25.0101  -23.5432
            5   S2a S    26.2140  -24.2471
            6   R   R    27.6151  -24.2471
            7   O5a O    25.0030  -22.1420
            8   O1a O    22.5883  -22.1420
BOND        7
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 1
            5     4   7 2
            6     3   4 1
            7     2   8 1 #Up
///
ENTRY       C04619                      Compound
NAME        (3R)-3-Hydroxydecanoyl-[acyl-carrier protein];
            (R)-3-Hydroxydecanoyl-[acyl-carrier protein]
FORMULA     C10H19O2SR
REACTION    R04416 R04534 R04535
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.100       2.3.1.85        2.3.1.86        4.2.1.58
            4.2.1.60        4.2.1.61
DBLINKS     PubChem: 7209
ATOM        14
            1   C1c C    35.2457  -20.6383
            2   C1b C    36.4654  -21.3386
            3   C1b C    34.0436  -21.3445
            4   O1a O    35.2398  -19.2378
            5   C5a C    37.6735  -20.6325
            6   C1b C    32.8355  -20.6383
            7   S2a S    38.8932  -21.3329
            8   O5a O    37.6676  -19.2261
            9   C1b C    31.6216  -21.3445
            10  R   R    40.2880  -21.3329
            11  C1b C    30.4018  -20.6559
            12  C1b C    29.1997  -21.3503
            13  C1b C    27.9857  -20.6559
            14  C1a C    26.7662  -21.3445
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
///
ENTRY       C04620                      Compound
NAME        (3R)-3-Hydroxyoctanoyl-[acyl-carrier protein];
            (R)-3-Hydroxyoctanoyl-[acyl-carrier protein]
FORMULA     C8H15O2SR
REACTION    R04536 R04537
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.100       2.3.1.85        2.3.1.86        4.2.1.58
            4.2.1.59        4.2.1.61
DBLINKS     PubChem: 7210
ATOM        12
            1   C1a C    18.9386  -24.2615
            2   C1b C    20.1505  -23.5569
            3   C1b C    21.3623  -24.2544
            4   C1b C    22.5740  -23.5498
            5   C1b C    23.7788  -24.2473
            6   C1c C    24.9907  -23.5429
            7   C1b C    26.2025  -24.2404
            8   C5a C    27.4142  -23.5358
            9   S2a S    28.6261  -24.2333
            10  R   R    30.0282  -24.2333
            11  O5a O    27.4112  -22.1337
            12  O1a O    24.9876  -22.1408
BOND        11
            1     1   2 1
            2     6   7 1
            3     3   4 1
            4     7   8 1
            5     8   9 1
            6     4   5 1
            7     9  10 1
            8     2   3 1
            9     8  11 2
            10    5   6 1
            11    6  12 1 #Up
///
ENTRY       C04621                      Compound
NAME        (E)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide
FORMULA     C11H8N2O5
MASS        248.0433
REACTION    R04538
ENZYME      5.2.1.6
DBLINKS     PubChem: 7211
            ChEBI: 15659
            NIKKAJI: J2.190C
ATOM        18
            1   C2c C    30.5714  -20.8958
            2   C2b C    29.3607  -20.1966
            3   C8y C    28.1582  -20.8908
            4   O2x O    27.0396  -20.0589
            5   C8y C    25.9073  -20.8691
            6   C8x C    26.3279  -22.1965
            7   C8x C    27.7203  -22.2065
            8   N2b N    24.6796  -20.1603 #+
            9   O3a O    23.5217  -21.2191 #-
            10  O3a O    24.6801  -18.7695
            11  C5a C    31.7826  -20.1968
            12  C8y C    30.5707  -22.3299
            13  N1a N    33.0072  -20.9037
            14  O5a O    31.7826  -18.8300
            15  C8x C    29.4504  -23.1432
            16  C8x C    29.8777  -24.4601
            17  C8x C    31.2622  -24.4606
            18  O2x O    31.6905  -23.1441
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     3   7 2
            8     5   8 1
            9     8   9 1
            10    8  10 2
            11    1  11 1
            12    1  12 1
            13   11  13 1
            14   11  14 2
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   12  18 1
///
ENTRY       C04622                      Compound
NAME        (Z)-2-(2-Furyl)-3-(5-nitro-2-furyl)acrylamide
FORMULA     C11H8N2O5
MASS        248.0433
REACTION    R04538
ENZYME      5.2.1.6
DBLINKS     PubChem: 7212
            ChEBI: 15660
            NIKKAJI: J2.752.417F
ATOM        18
            1   C2b C    13.9300  -13.3700
            2   C8y C    12.7400  -14.0000
            3   O2x O    11.6200  -13.2300
            4   C8y C    10.5000  -14.0000
            5   C8x C    10.9200  -15.3300
            6   C8x C    12.3200  -15.3300
            7   N2b N     9.3100  -13.3000 #+
            8   O3a O     8.0500  -14.0000 #-
            9   O3a O     9.3100  -11.9000
            10  C2c C    13.9441  -11.9701
            11  C8y C    15.1528  -11.2883
            12  C5a C    12.7284  -11.2516
            13  O5a O    11.5100  -11.9387
            14  N1a N    12.7425   -9.8700
            15  O2x O    15.1528   -9.8883
            16  C8x C    16.4843  -11.7210
            17  C8x C    17.3072  -10.5883
            18  C8x C    16.4843   -9.4557
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     2   6 2
            7     4   7 1
            8     7   8 1
            9     7   9 2
            10    1  10 2
            11   10  11 1
            12   10  12 1
            13   12  13 2
            14   12  14 1
            15   11  15 1
            16   11  16 2
            17   16  17 1
            18   17  18 2
            19   15  18 1
///
ENTRY       C04623                      Compound
NAME        1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane;
            1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane;
            DDT;
            Clofenotane;
            Dichlorodiphenyltrichloroethane
FORMULA     C14H9Cl5
MASS        351.9147
REMARK      Same as: D07367
COMMENT     organochlorine pesticide, insecticide
            Persistent organic pollutant (POPs)
REACTION    R04522 R05260 R05476 R05492
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
            ko01100  Metabolic pathways
ENZYME      1.14.99.-       4.5.1.1
DBLINKS     CAS: 50-29-3
            PubChem: 7213
            ChEBI: 16130
            3DMET: B00739
            NIKKAJI: J2.295K
ATOM        19
            1   C1c C    24.2704  -15.2349
            2   C8y C    23.0835  -15.9737
            3   C8y C    25.5591  -15.9303
            4   C8x C    21.8514  -15.3089
            5   C8x C    23.1237  -17.3601
            6   C8x C    25.5787  -17.3275
            7   C8x C    26.7449  -15.2202
            8   C8x C    20.6564  -16.0361
            9   C8x C    21.9368  -18.0989
            10  C8x C    26.7955  -18.0204
            11  C8x C    27.9739  -15.8906
            12  C8y C    20.6347  -17.4341
            13  C8y C    27.9936  -17.2878
            14  X   Cl   19.5180  -18.1729
            15  X   Cl   29.2195  -17.9638
            16  C1d C    24.2704  -13.8349
            17  X   Cl   24.2704  -12.4349
            18  X   Cl   25.6704  -13.8349
            19  X   Cl   22.8704  -13.8349
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15    9  12 2
            16   11  13 2
            17    1  16 1
            18   16  17 1
            19   16  18 1
            20   16  19 1
///
ENTRY       C04625                      Compound
NAME        2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate;
            3,5-Dichloro-2,5-dihydro-2-oxofuran-5-acetate
FORMULA     C6H4Cl2O4
MASS        209.9487
REACTION    R04345
ENZYME      5.5.1.11
DBLINKS     PubChem: 7215
            ChEBI: 16106
            3DMET: B00740
            NIKKAJI: J2.752.430C
ATOM        12
            1   C1z C    17.9770  -17.6882
            2   C1b C    19.1183  -18.3499
            3   C2x C    17.9770  -16.3649
            4   O7x O    16.8358  -18.3499
            5   X   Cl   17.9770  -19.2855
            6   C6a C    20.2655  -17.6882
            7   C2y C    15.6947  -16.3649
            8   C7x C    15.6947  -17.6882
            9   O6a O    21.4067  -18.3499
            10  O6a O    20.3295  -16.3649
            11  X   Cl   14.7660  -15.4362
            12  O6a O    14.5535  -18.3437
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 2
            12    7   8 1
///
ENTRY       C04627                      Compound
NAME        D-Galactosyl-N-acetyl-alpha-D-galactosaminide
FORMULA     C14H24NO11R
DBLINKS     PubChem: 7216
ATOM        27
            1   C1y C    17.7845  -16.5611
            2   C1y C    17.7845  -15.1672
            3   C1y C    18.9757  -17.2643
            4   O2a O    16.5807  -17.2454
            5   O2x O    18.9757  -14.4765
            6   C1b C    16.5870  -14.4765
            7   C1y C    20.1859  -16.5611
            8   O1a O    18.9694  -18.6393
            9   C1y C    15.3895  -17.9361
            10  C1y C    20.1859  -15.1672
            11  O1a O    16.5870  -13.1015
            12  N1b N    21.6107  -17.6837
            13  O2x O    14.1856  -17.2516
            14  C1y C    15.3895  -19.3300
            15  O2a O    21.3771  -14.4700
            16  C5a C    22.8082  -18.3618
            17  C1y C    12.9881  -17.9361
            18  C1y C    14.1856  -20.0332
            19  O1a O    16.5870  -20.0205
            20  R   R    21.3709  -13.0952
            21  C1a C    22.8146  -19.7430
            22  O5a O    23.9994  -17.6648
            23  C1y C    12.9881  -19.3300
            24  C1b C    11.7968  -17.2516
            25  O1a O    14.1793  -21.4146
            26  O1a O    11.7906  -20.0143
            27  O1a O    11.7968  -15.8704
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Down
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1 #Up
            25   23  26 1 #Up
            26   24  27 1
            27    7  10 1
            28   18  23 1
///
ENTRY       C04628                      Compound
NAME        N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate;
            N-(7-Mercaptoheptanoyl)threonine O3-phosphate;
            Coenzyme B;
            HTP
FORMULA     C11H22NO7PS
MASS        343.0855
REACTION    R04540 R04541 R08217 R09092
PATHWAY     ko00680  Methane metabolism
ENZYME      1.8.98.1        2.7.1.-         2.8.4.1
DBLINKS     PubChem: 7217
            ChEBI: 28890
            KNApSAcK: C00000760
            3DMET: B01766
            NIKKAJI: J372.864A
ATOM        21
            1   C1c C    14.9861  -17.9906
            2   C1c C    13.7662  -17.2678
            3   N1b N    15.0377  -19.3587
            4   C6a C    16.2767  -17.4484
            5   O2b O    13.7995  -15.7907
            6   C1a C    12.4690  -17.8293
            7   C5a C    15.0506  -20.7656
            8   O6a O    17.4708  -18.1841
            9   O6a O    16.3413  -16.1125
            10  P1b P    13.7995  -14.3839
            11  C1b C    16.2703  -21.4562
            12  O5a O    13.8373  -21.4754
            13  O1c O    13.7995  -12.9834
            14  O1c O    15.2000  -14.3775
            15  O1c O    12.3926  -14.3204
            16  C1b C    17.4771  -20.7463
            17  C1b C    18.7034  -21.4367
            18  C1b C    19.9102  -20.7268
            19  C1b C    21.1299  -21.4238
            20  C1b C    22.3432  -20.7139
            21  S1a S    23.5629  -21.4045
BOND        20
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       C04630                      Compound
NAME        UDP-2-acetamido-4-amino-2,4,6-trideoxyglucose
FORMULA     C17H28N4O15P2
MASS        590.1026
REACTION    R04529
ENZYME      2.6.1.34
DBLINKS     PubChem: 7219
            ChEBI: 16549
            PDB-CCD: UD4
            NIKKAJI: J2.752.432J
ATOM        38
            1   C1y C    33.1115  -22.7940
            2   N4y N    34.1684  -20.5930
            3   O2x O    32.0047  -21.9857
            4   C1y C    32.7136  -24.0561
            5   C8y C    33.0058  -19.8967
            6   C8x C    35.3622  -19.8967
            7   C1y C    30.9229  -22.7691
            8   C1y C    31.3582  -24.0561
            9   O1a O    33.5094  -25.0802
            10  N4x N    33.0058  -18.5287
            11  O5x O    31.8307  -20.5681
            12  C8x C    35.3622  -18.5287
            13  C1b C    29.6359  -22.3588
            14  O1a O    30.5686  -25.0864
            15  C8y C    34.1747  -17.8511
            16  O2b O    29.3500  -21.0344
            17  O5x O    34.1747  -16.5019
            18  P1b P    27.9946  -21.0344
            19  O2c O    26.6392  -21.0344
            20  O1c O    27.9946  -19.6791
            21  O1c O    27.9883  -22.3836
            22  P1b P    25.2900  -21.0344
            23  O2b O    23.9347  -21.0282
            24  O1c O    25.2900  -19.6791
            25  O1c O    25.2900  -22.3836
            26  C1y C    22.6041  -21.7617
            27  C1y C    22.6041  -23.1297
            28  O2x O    21.4165  -21.0841
            29  C1y C    21.4165  -23.8197
            30  N1b N    24.2704  -24.0125
            31  C1y C    20.2476  -21.7617
            32  C1y C    20.2476  -23.1297
            33  O1a O    21.4165  -25.1690
            34  C5a C    25.3753  -24.7604
            35  C1a C    19.0789  -21.0841
            36  N1a N    19.0726  -23.7949
            37  C1a C    25.3938  -26.1965
            38  O5a O    26.5443  -24.0188
BOND        40
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38    7   8 1
            39   12  15 1
            40   31  32 1
///
ENTRY       C04631                      Compound
NAME        UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine;
            UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine;
            UDP-N-acetylglucosamine-3-O-pyruvateether;
            UDP-N-acetylglucosamine enolpyruvate
FORMULA     C20H29N3O19P2
MASS        677.087
REACTION    R00660 R03191 R03192
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.158       2.5.1.7
DBLINKS     CAS: 70222-94-5
            PubChem: 7220
            ChEBI: 16435
            KNApSAcK: C00019554
            PDB-CCD: EPU
            3DMET: B01767
            NIKKAJI: J711.509A
ATOM        44
            1   C1y C    21.1624  -25.8942
            2   C1y C    21.1624  -27.2705
            3   O2x O    19.9676  -25.2186
            4   O2b O    22.3386  -25.2124
            5   C1y C    19.9676  -27.9650
            6   N1b N    22.8704  -28.1840
            7   C1y C    18.7852  -25.8942
            8   P1b P    23.7024  -25.2186
            9   C1y C    18.7852  -27.2705
            10  O2a O    19.9676  -29.3226
            11  C5a C    22.8392  -29.5853
            12  C1b C    17.6091  -25.2186
            13  O2c O    25.0600  -25.2186
            14  O1c O    23.7024  -23.8548
            15  O1c O    23.7024  -26.5762
            16  O1a O    17.6091  -27.9461
            17  C2c C    18.7852  -30.0044
            18  C1a C    21.6942  -30.2234
            19  O5a O    24.0527  -30.2172
            20  O1a O    17.6091  -23.8548
            21  P1b P    26.4238  -25.2186
            22  C6a C    18.7852  -31.3620
            23  C2a C    17.6091  -29.3226
            24  O2b O    27.7877  -25.2186
            25  O1c O    26.4238  -23.8548
            26  O1c O    26.4176  -26.5762
            27  O6a O    17.6091  -32.0376
            28  O6a O    19.9676  -32.0376
            29  C1b C    28.0755  -26.5512
            30  C1y C    29.3706  -26.9641
            31  O2x O    30.4591  -26.1758
            32  C1y C    29.8084  -28.2591
            33  C1y C    31.5727  -26.9891
            34  C1y C    31.1723  -28.2591
            35  O1a O    29.0138  -29.3663
            36  N4y N    32.6362  -24.7806
            37  O1a O    31.9729  -29.3663
            38  C8y C    31.4662  -24.0738
            39  C8x C    33.8373  -24.0738
            40  N4x N    31.4662  -22.6973
            41  O5x O    30.2839  -24.7494
            42  C8x C    33.8373  -22.6973
            43  C8y C    32.6424  -22.0217
            44  O5x O    32.6424  -20.6579
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 2
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  29 1 #Up
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1 #Down
            35   33  36 1 #Up
            36   34  37 1 #Down
            37   36  38 1
            38   36  39 1
            39   38  40 1
            40   38  41 2
            41   39  42 2
            42   40  43 1
            43   43  44 2
            44    7   9 1
            45   33  34 1
            46   42  43 1
///
ENTRY       C04632                      Compound
NAME        [Hydroxymethylglutaryl-CoA reductase (NADPH)]
FORMULA     C4H6N2O3R2
REACTION    R04542 R04555
ENZYME      2.7.11.31       3.1.3.47
DBLINKS     PubChem: 7221
ATOM        11
            1   C1c C    34.1346  -20.9583
            2   C5a C    32.9182  -21.6626
            3   N1b N    34.1346  -19.5615
            4   C1b C    35.3395  -21.6626
            5   N1b N    31.7076  -20.9583
            6   O5a O    32.9182  -23.0653
            7   C5a C    32.9182  -18.8630
            8   O1a O    36.5502  -20.9583
            9   R   R    30.4970  -21.6626
            10  O5a O    32.9182  -17.4661
            11  R   R    31.7076  -19.5615
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C04633                      Compound
NAME        (3R)-3-Hydroxypalmitoyl-[acyl-carrier protein];
            (R)-3-Hydroxypalmitoyl-[acyl-carrier protein];
            (3R)-3-Hydroxyhexadecanoyl-[acyl-carrier protein];
            (R)-3-Hydroxyhexadecanoyl-[acyl-carrier protein]
FORMULA     C16H31O2SR
REACTION    R04462 R04543 R04544
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.100       2.3.1.85        2.3.1.86        4.2.1.61
DBLINKS     PubChem: 7222
ATOM        20
            1   C1b C    27.1588  -30.5965
            2   C1b C    25.9497  -29.8956
            3   C1c C    28.3619  -29.8956
            4   C1b C    24.7466  -30.5965
            5   C1b C    29.5826  -30.5907
            6   O1a O    28.3561  -28.4937
            7   C1b C    23.5258  -29.9015
            8   C5a C    30.7859  -29.8839
            9   C1b C    22.3225  -30.6024
            10  S2a S    32.0008  -30.5848
            11  O5a O    30.7743  -28.4820
            12  C1b C    21.1077  -29.9015
            13  R   R    33.3968  -30.5848
            14  C1b C    19.8927  -30.5965
            15  C1b C    18.6779  -29.8956
            16  C1b C    17.4571  -30.5907
            17  C1b C    16.2481  -29.8839
            18  C1b C    15.0332  -30.5848
            19  C1b C    13.8182  -29.8781
            20  C1a C    12.6034  -30.5731
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C04634                      Compound
NAME        1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate;
            1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate
FORMULA     C7H8O4
MASS        156.0423
REACTION    R07188
ENZYME      1.3.1.25        1.14.12.10
DBLINKS     CAS: 60463-06-1
            PubChem: 7223
            ChEBI: 17708 36104
            NIKKAJI: J782.107G
ATOM        11
            1   C1z C    18.5889  -16.8814
            2   C1y C    17.3843  -17.5798
            3   C2x C    19.8126  -17.5798
            4   C6a C    18.6526  -15.4910
            5   O1a O    19.8506  -16.1766
            6   C2x C    17.3843  -18.9893
            7   O1a O    16.1734  -16.8814
            8   C2x C    19.8126  -18.9893
            9   O6a O    19.8635  -14.7927
            10  O6a O    17.4415  -14.7991
            11  C2x C    18.5889  -19.7004
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    6  11 2
            11    8  11 1
///
ENTRY       C04635                      Compound
NAME        1-(1-Alkenyl)-sn-glycero-3-phosphoethanolamine;
            1-Alkenylglycerophosphoethanolamine
FORMULA     C7H15NO6PR
REMARK
REACTION    R03415 R04413 R07379 R07380 R07388
PATHWAY     ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
ENZYME      3.1.1.4         3.1.4.39        3.1.4.-         3.3.2.5
DBLINKS     PubChem: 7224
            ChEBI: 15785
ATOM        16
            1   P1b P    29.7707  -21.6420
            2   O2b O    28.4144  -21.6484
            3   O2b O    29.7707  -23.0046
            4   O1c O    29.7707  -20.2732
            5   O1c O    31.1395  -21.6420
            6   C1b C    27.2339  -20.9639
            7   C1b C    30.9512  -23.6891
            8   C1c C    27.2339  -19.6013
            9   C1b C    31.0014  -25.2275
            10  C1b C    26.0472  -18.9170
            11  O1a O    28.4144  -18.9170
            12  N1a N    32.1819  -25.9119
            13  O2a O    26.0472  -17.5544
            14  C2b C    24.5025  -16.8135
            15  C2b C    23.3787  -17.5921
            16  R   R    22.1417  -17.0018
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
///
ENTRY       C04636                      Compound
NAME        1-Acyl-2-linoleoyl-sn-glycero-3-phosphocholine
FORMULA     C27H50NO8PR
REMARK
REACTION    R03475
ENZYME      1.3.1.35
DBLINKS     PubChem: 7225
            ChEBI: 15726
ATOM        38
            1   C1c C    22.6326  -19.5432
            2   C1b C    22.6326  -20.9003
            3   O7a O    23.8084  -18.8589
            4   C1b C    21.4628  -18.8647
            5   O2b O    23.8084  -21.5788
            6   C7a C    23.8084  -17.5076
            7   O7a O    21.4628  -17.5135
            8   P1b P    25.1480  -21.5614
            9   C1b C    24.9784  -16.8290
            10  O6a O    22.6326  -16.8290
            11  C7a C    20.2871  -16.8350
            12  O2b O    25.1480  -22.9184
            13  O1c O    25.1480  -20.2160
            14  O1c O    26.5051  -21.5614
            15  C1b C    26.1482  -17.5076
            16  O6a O    19.0762  -17.5310
            17  R   R    20.2871  -15.4311
            18  C1b C    26.3178  -23.6028
            19  C1b C    27.3239  -16.8290
            20  C1b C    26.3706  -25.1237
            21  C1b C    28.4939  -17.5076
            22  N1d N    27.5463  -25.8023 #+
            23  C1b C    29.6697  -16.8290
            24  C1a C    29.1724  -24.7142
            25  C1a C    27.5404  -27.5805
            26  C1a C    29.1314  -26.7147
            27  C1b C    30.8395  -17.5076
            28  C1b C    32.0154  -16.8290
            29  C2b C    33.1852  -17.5076
            30  C2b C    34.5365  -17.5018
            31  C1b C    35.2617  -16.3612
            32  C2b C    34.6710  -15.2146
            33  C2b C    33.3139  -15.2146
            34  C1b C    32.1440  -15.8931
            35  C1b C    30.9682  -15.2146
            36  C1b C    29.7984  -15.8931
            37  C1b C    28.6225  -15.2146
            38  C1a C    27.4527  -15.8931
BOND        37
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1
            26   23  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
///
ENTRY       C04637                      Compound
NAME        1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate;
            1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate;
            Phosphatidyl-myo-inositol 4,5-bisphosphate;
            Phosphatidylinositol-4,5-bisphosphate;
            1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4',5'-bisphosphate)
FORMULA     C11H19O19P3R2
REMARK
REACTION    R03435 R03469 R04404 R04513 R04545 R05803 R08981
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
            ko04070  Phosphatidylinositol signaling system
            ko04144  Endocytosis
            ko04510  Focal adhesion
            ko04666  Fc gamma R-mediated phagocytosis
            ko04670  Leukocyte transendothelial migration
            ko04810  Regulation of actin cytoskeleton
            ko05131  Shigellosis
ENZYME      2.7.1.68        2.7.1.149       2.7.1.153       3.1.3.36
            3.1.3.67        3.1.3.78        3.1.4.11
DBLINKS     PubChem: 7226
            ChEBI: 18348 28910
ATOM        35
            1   P1b P    19.0013  -12.4744
            2   O2b O    18.9979  -13.2969
            3   O1c O    18.1780  -12.4778
            4   O1c O    18.9979  -11.6469
            5   O1c O    19.8288  -12.4744
            6   C1y C    18.1523  -13.7114
            7   C1y C    18.1523  -14.5408
            8   C1y C    17.4312  -13.3056
            9   C1y C    17.4312  -14.9611
            10  O2b O    18.8665  -14.9542
            11  C1y C    16.7246  -13.7114
            12  O1a O    17.4312  -12.4831
            13  C1y C    16.7246  -14.5408
            14  O1a O    17.4312  -15.7836
            15  P1b P    19.6905  -14.9508
            16  O2b O    16.0055  -13.2973
            17  O1a O    16.0104  -14.9508
            18  O1c O    20.5131  -14.9508
            19  O1c O    19.6905  -14.1282
            20  O1c O    19.6905  -15.7782
            21  P1b P    15.1829  -13.2904
            22  O2b O    14.3555  -13.2904
            23  O1c O    15.1863  -12.4629
            24  O1c O    15.1794  -14.1129
            25  C1b C    14.3555  -12.4649
            26  C1c C    13.6417  -12.0544
            27  C1b C    13.6417  -11.2331
            28  O7a O    12.9314  -12.4649
            29  O7a O    14.3555  -10.8193
            30  C7a C    12.2168  -12.0502
            31  C7a C    14.3555   -9.9944
            32  O6a O    12.2168  -11.2289
            33  R   R    11.5065  -12.4607
            34  O6a O    13.6376   -9.5875
            35  R   R    15.0741   -9.5833
BOND        35
            1     8  12 1 #Down
            2     9  13 1
            3     9  14 1 #Up
            4    10  15 1
            5    11  16 1 #Up
            6    13  17 1 #Up
            7    15  18 1
            8    15  19 1
            9    15  20 2
            10   16  21 1
            11   21  22 1
            12   21  23 1
            13   21  24 2
            14   11  13 1
            15    1   2 1
            16    1   3 1
            17    1   4 1
            18    1   5 2
            19    6   2 1 #Up
            20    6   7 1
            21    6   8 1
            22    7   9 1
            23    7  10 1 #Down
            24    8  11 1
            25   22  25 1
            26   25  26 1
            27   26  27 1
            28   26  28 1 #Down
            29   27  29 1
            30   28  30 1
            31   29  31 1
            32   30  32 2
            33   30  33 1
            34   31  34 2
            35   31  35 1
///
ENTRY       C04638                      Compound
NAME        2,3-Bis-O-(geranylgeranyl)glycerol 1-phosphate;
            2,3-Bis-O-(geranylgeranyl)-sn-glycerol-1-phosphate;
            2,3-Digeranylgeranyl sn-glycerol 1-phosphate
FORMULA     C43H73O6P
MASS        716.5145
REACTION    R04520 R08966
ENZYME      2.5.1.42        2.7.7.67
DBLINKS     PubChem: 7227
            ChEBI: 16266
            NIKKAJI: J1.283.068H
ATOM        50
            1   P1b P    30.9242  -17.1521
            2   O2b O    30.9242  -18.5561
            3   O1c O    29.5202  -17.1588
            4   O1c O    30.9175  -15.7481
            5   O1c O    32.3215  -17.1521
            6   C1b C    30.9307  -19.9601
            7   C1c C    29.7179  -20.6587
            8   O2a O    28.5052  -19.9666
            9   C1b C    29.7179  -22.0627
            10  C1b C    27.2924  -20.6654
            11  O2a O    28.4985  -22.7613
            12  C2b C    26.0729  -19.9666
            13  C1b C    27.2792  -23.4600
            14  C2c C    24.8602  -20.6719
            15  C2b C    27.2725  -24.8639
            16  C1b C    23.6407  -19.9666
            17  C1a C    24.8602  -22.0759
            18  C2c C    26.0532  -25.5561
            19  C1b C    22.4279  -20.6719
            20  C1b C    26.0465  -26.9601
            21  C1a C    24.8471  -24.8508
            22  C2b C    21.2153  -19.9733
            23  C1b C    24.8272  -27.6520
            24  C2c C    20.0024  -20.6719
            25  C2b C    24.8207  -29.0560
            26  C1b C    18.7896  -19.9864
            27  C1a C    20.0024  -22.0759
            28  C2c C    23.6012  -29.7546
            29  C1b C    18.7829  -18.5033
            30  C1b C    23.6012  -31.1586
            31  C1a C    22.3885  -29.0428
            32  C2b C    19.8113  -17.7783
            33  C1b C    24.8799  -31.9100
            34  C2c C    21.1361  -17.7783
            35  C2b C    26.0335  -31.3893
            36  C1b C    21.8348  -16.5590
            37  C1a C    21.9468  -19.0043
            38  C2c C    27.2461  -32.0880
            39  C1b C    23.2387  -16.5590
            40  C1b C    28.4590  -31.3828
            41  C1a C    27.2528  -33.4919
            42  C2b C    23.9439  -15.3462
            43  C1b C    29.6785  -32.0815
            44  C2c C    25.3414  -15.3462
            45  C2b C    30.8911  -31.3761
            46  C1a C    26.0465  -14.1333
            47  C1a C    26.0465  -16.5590
            48  C2c C    32.1106  -32.0748
            49  C1a C    33.3233  -31.3696
            50  C1a C    32.1106  -33.4787
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1 #Down
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   18  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 2
            28   26  29 1
            29   28  30 1
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   32  34 2
            34   33  35 1
            35   34  36 1
            36   34  37 1
            37   35  38 2
            38   36  39 1
            39   38  40 1
            40   38  41 1
            41   39  42 1
            42   40  43 1
            43   42  44 2
            44   43  45 1
            45   44  46 1
            46   44  47 1
            47   45  48 2
            48   48  49 1
            49   48  50 1
///
ENTRY       C04639                      Compound
NAME        2,4-Dioxotetrahydropyrimidine D-ribonucleotide
FORMULA     C9H15N2O9P
MASS        326.0515
REACTION    R04346
ENZYME      2.4.2.20
DBLINKS     PubChem: 7228
            PDB-CCD: H2U
            NIKKAJI: J2.752.464H
ATOM        21
            1   C1y C    30.1309  -19.9684
            2   N1y N    30.7965  -18.1526
            3   O2x O    29.0157  -19.1685
            4   C1y C    29.7105  -21.2703
            5   C5x C    29.5938  -17.4753
            6   C1x C    31.9760  -17.4753
            7   C1y C    27.9180  -19.9684
            8   C1y C    28.3325  -21.2703
            9   O1a O    30.5103  -22.3798
            10  N1x N    29.5938  -16.0914
            11  O5x O    28.4143  -18.1526
            12  C1x C    31.9760  -16.0914
            13  C1b C    26.6159  -19.5363
            14  O1a O    27.5209  -22.3798
            15  C5x C    30.7907  -15.3907
            16  O2b O    25.4189  -20.2136
            17  O5x O    30.7965  -14.0187
            18  P1b P    24.0352  -20.2136
            19  O1c O    22.6632  -20.2078
            20  O1c O    24.0294  -21.5973
            21  O1c O    24.0294  -18.8239
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    7   8 1
            22   12  15 1
///
ENTRY       C04640                      Compound
NAME        2-(Formamido)-N1-(5'-phosphoribosyl)acetamidine;
            1-(5'-Phosphoribosyl)-N-formylglycinamidine;
            5'-Phosphoribosyl-N-formylglycinamidine;
            5'-Phosphoribosylformylglycinamidine;
            2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine
FORMULA     C8H16N3O8P
MASS        313.0675
REACTION    R04208 R04463
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      6.3.3.1         6.3.5.3
DBLINKS     PubChem: 7229
            ChEBI: 18413
            3DMET: B01768
            NIKKAJI: J2.752.466D
ATOM        20
            1   C1y C    19.5423  -17.7706
            2   O2x O    18.4167  -16.9674
            3   C1y C    19.1123  -19.0858
            4   N1b N    20.6552  -16.2910
            5   C1y C    17.3165  -17.7706
            6   C1y C    17.7338  -19.0858
            7   O1a O    19.9217  -20.1987
            8   C2c C    21.8441  -15.6016
            9   C1b C    16.0075  -17.3406
            10  O1a O    16.9182  -20.1925
            11  C1b C    23.0329  -16.2910
            12  N2a N    21.8441  -14.2232
            13  O2b O    15.7293  -15.9937
            14  N1b N    23.0329  -17.6630
            15  P1b P    14.3444  -15.9875
            16  C4a C    21.8441  -18.3461
            17  O1c O    12.9722  -15.9875
            18  O1c O    14.3509  -14.6152
            19  O1c O    14.3382  -17.3659
            20  O4a O    20.6490  -19.0352
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Up
            9     6  10 1 #Down
            10    8  11 1
            11    8  12 2
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 2
            20    5   6 1
///
ENTRY       C04641                      Compound
NAME        2-(alpha-D-Galactosyl)-sn-glycerol 3-phosphate
FORMULA     C9H19O11P
MASS        334.0665
REACTION    R00853
ENZYME      2.4.1.137
DBLINKS     PubChem: 7230
            ChEBI: 17506
            NIKKAJI: J2.752.470B
ATOM        21
            1   C1y C    16.2704  -16.5598
            2   O2x O    15.0600  -15.8690
            3   C1y C    16.2704  -17.9538
            4   O2a O    17.4616  -15.8690
            5   C1y C    13.8688  -16.5598
            6   C1y C    15.0600  -18.6573
            7   O1a O    17.4616  -18.6382
            8   C1c C    18.9762  -15.9136
            9   C1y C    13.8688  -17.9538
            10  C1b C    12.6710  -15.8690
            11  O1a O    15.0537  -20.0387
            12  C1b C    18.9762  -17.2888
            13  C1b C    18.9378  -14.5564
            14  O1a O    12.6710  -18.6382
            15  O1a O    12.6710  -14.4941
            16  O2b O    20.6364  -17.2825
            17  O1a O    20.5917  -14.5564
            18  P1b P    22.0052  -17.2761
            19  O1c O    23.3866  -17.2761
            20  O1c O    21.9988  -15.8947
            21  O1c O    22.0052  -18.6512
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    9  14 1 #Up
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    6   9 1
///
ENTRY       C04642                      Compound
NAME        2-Hydroxy-5-carboxymethylmuconate semialdehyde;
            5-Carboxymethyl-2-hydroxymuconate semialdehyde;
            5-Carboxymethyl-2-hydroxymuconic semialdehyde
FORMULA     C8H8O6
MASS        200.0321
REACTION    R03303 R04418 R04419
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      1.2.1.45        1.2.1.60        1.13.11.15
DBLINKS     CAS: 2461-62-3
            PubChem: 7231
            ChEBI: 17142
            3DMET: B00741
            NIKKAJI: J1.427.764A
ATOM        14
            1   C2c C    23.8864  -23.5612
            2   C2b C    25.0894  -22.8604
            3   C1b C    22.6716  -22.8663
            4   C4a C    23.8864  -24.9628
            5   C2b C    26.3099  -23.5555
            6   C6a C    21.4628  -23.5729
            7   O4a O    25.0951  -25.6578
            8   C2c C    27.5305  -22.8547
            9   O6a O    20.2539  -22.8780
            10  O6a O    21.4687  -24.9687
            11  C6a C    27.5188  -21.4473
            12  O1a O    28.7451  -23.5495
            13  O6a O    26.2281  -20.9099
            14  O6a O    28.7334  -20.7406
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   11  14 2
///
ENTRY       C04643                      Compound
NAME        3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate
FORMULA     C24H38O5
MASS        406.2719
REMARK
REACTION    R02792
ENZYME      1.1.1.159
DBLINKS     PubChem: 7232
            ChEBI: 16390
            LipidBank: BBA0184
            3DMET: B01769
            NIKKAJI: J324.812G
ATOM        29
            1   C1y C    17.3938  -18.9499
            2   C1y C    18.5960  -18.2460
            3   C1y C    16.1916  -18.2584
            4   C5x C    17.3689  -20.3513
            5   C1z C    18.5960  -16.8631
            6   C1x C    20.9941  -18.2584
            7   C1z C    15.0081  -18.9561
            8   C1x C    16.1792  -16.8756
            9   C1x C    16.2041  -21.0179
            10  O5x O    18.5400  -21.0367
            11  C1y C    19.8044  -16.1655
            12  C1y C    17.3813  -16.1717
            13  C1a C    18.6224  -15.3620
            14  C1x C    21.0005  -16.8695
            15  C1y C    15.0081  -20.3266
            16  C1x C    13.8184  -18.2772
            17  C1a C    14.9968  -17.4380
            18  C1c C    19.8044  -14.8138
            19  O1a O    16.0464  -15.4936
            20  C1x C    13.8184  -21.0179
            21  C1x C    12.6473  -18.9561
            22  C1b C    20.9817  -14.1411
            23  C1a C    18.6333  -14.1286
            24  C1y C    12.6473  -20.3266
            25  C1b C    22.1528  -14.8201
            26  O1a O    11.4700  -20.9993
            27  C6a C    23.3300  -14.1474
            28  O6a O    24.4948  -14.8326
            29  O6a O    23.3300  -12.7893
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1 #Up
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1
///
ENTRY       C04644                      Compound
NAME        3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
FORMULA     C48H80N7O19P3S
MASS        1183.4443
REACTION    R04507 R04546 R04547
ENZYME      1.3.99.-        6.2.1.7         6.2.1.28
DBLINKS     PubChem: 7233
            ChEBI: 15494
            3DMET: B04949
            NIKKAJI: J2.752.709D
ATOM        78
            1   C1y C    10.0815  -15.5768
            2   C1y C    10.7637  -15.9708
            3   C1z C    10.0815  -14.7889
            4   C1x C     8.7206  -15.5845
            5   C1y C    11.4424  -15.5879
            6   C1y C    10.7526  -16.6862
            7   C1y C     9.3993  -14.3949
            8   C1x C    10.7672  -14.3984
            9   C1a C    10.0849  -14.0155
            10  C1x C     8.7172  -14.7958
            11  C1z C    12.1135  -15.9819
            12  C1x C    11.4279  -14.7779
            13  C1x C    11.4348  -17.1458
            14  O1a O    10.1139  -17.1749
            15  C1c C     9.3917  -13.6250
            16  C1y C    12.1135  -16.7553
            17  C1x C    12.7846  -15.5914
            18  C1a C    12.1169  -15.2085
            19  C1x C    12.7846  -17.1492
            20  C1x C    13.4523  -15.9819
            21  C1y C    13.4523  -16.7553
            22  O1a O    14.1165  -17.1348
            23  S2a S     5.4254  -13.6258
            24  C1b C     4.7612  -13.2352
            25  C1b C     4.0970  -13.6258
            26  N1b N     3.4293  -13.2352
            27  C5a C     2.7693  -13.6258
            28  C1b C     2.1016  -13.2352
            29  O5a O     2.7693  -14.3880
            30  C1b C     1.4374  -13.6258
            31  N1b N     0.7732  -13.2352
            32  C5a C     0.1096  -13.6258
            33  C1c C    -0.5581  -13.2352
            34  O5a O     0.1096  -14.3880
            35  C1d C    -1.7151  -13.6402
            36  O1a O    -0.5581  -12.4763
            37  C1b C    -2.3717  -13.2497
            38  C1a C    -1.7005  -14.2823
            39  C1a C    -1.7005  -12.8447
            40  O2b O    -3.0393  -13.6402
            41  P1b P    -3.8384  -13.6547
            42  O2c O    -3.8384  -12.0823
            43  O1c O    -3.8453  -14.5595
            44  O1c O    -4.6118  -13.6402
            45  P1b P    -3.8384  -10.4587
            46  O2b O    -2.6198  -10.4401
            47  O1c O    -3.8384   -9.6853
            48  O1c O    -4.6118  -10.4401
            49  C1b C    -1.5651   -9.9480
            50  C1y C    -0.8428  -10.1740
            51  C1y C    -0.6023  -10.9073
            52  O2x O    -0.2228   -9.7254
            53  C1y C     0.1822  -10.9073
            54  O2b O    -0.9962  -11.4547
            55  C1y C     0.4158  -10.1850
            56  O1a O     0.6349  -11.5315
            57  P1b P    -1.8133  -11.4547
            58  N4y N     0.7331   -8.8497
            59  O1c O    -1.7552  -10.7214
            60  O1c O    -2.5611  -11.4693
            61  O1c O    -1.8167  -12.2281
            62  C8y C    -0.6134   -8.8497
            63  C8x C     0.7331   -8.0763
            64  C8y C    -0.6134   -8.0763
            65  N5x N    -1.2845   -9.2436
            66  N5x N     0.0620   -7.6858
            67  C8y C    -1.2845   -7.6892
            68  C8x C    -1.9522   -8.8497
            69  N5x N    -1.9522   -8.0763
            70  N1a N    -1.2845   -6.9405
            71  C5a C     6.0875  -13.2417
            72  C1c C     6.7500  -13.6250
            73  C1b C     7.4125  -13.2417
            74  C1b C     8.0750  -13.6250
            75  C1a C     6.7458  -14.3875
            76  O5a O     6.0871  -12.4762
            77  C1b C     8.7333  -13.2458
            78  C1a C    10.0500  -13.2458
BOND        84
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     3   9 1 #Down
            8     4  10 1
            9     5  11 1
            10    5  12 1
            11    6  13 1
            12    6  14 1 #Up
            13    7  15 1
            14   11  16 1
            15   11  17 1
            16   11  18 1 #Down
            17   16  19 1
            18   17  20 1
            19   19  21 1
            20   23  24 1
            21   24  25 1
            22   25  26 1
            23   26  27 1
            24   27  28 1
            25   27  29 2
            26   28  30 1
            27   30  31 1
            28   31  32 1
            29   32  33 1
            30   32  34 2
            31   33  35 1
            32   33  36 1
            33   35  37 1
            34   35  38 1
            35   35  39 1
            36   37  40 1
            37   40  41 1
            38   41  42 1
            39   41  43 1
            40   41  44 2
            41   42  45 1
            42   45  46 1
            43   45  47 1
            44   45  48 2
            45   46  49 1
            46   50  49 1 #Up
            47   50  51 1
            48   50  52 1
            49   51  53 1
            50   51  54 1 #Down
            51   52  55 1
            52   53  56 1 #Down
            53   54  57 1
            54   55  58 1 #Up
            55   57  59 1
            56   57  60 1
            57   57  61 2
            58   58  62 1
            59   58  63 1
            60   62  64 2
            61   62  65 1
            62   63  66 2
            63   64  67 1
            64   65  68 2
            65   67  69 2
            66   67  70 1
            67   53  55 1
            68   64  66 1
            69   68  69 1
            70   21  22 1 #Up
            71   23  71 1
            72    7  10 1
            73   71  72 1
            74    8  12 1
            75   72  73 1
            76   13  16 1
            77   73  74 1
            78   20  21 1
            79   72  75 1
            80   71  76 2
            81   74  77 1
            82   77  15 1
            83    1   2 1
            84   15  78 1
///
ENTRY       C04645                      Compound
NAME        6-(D-Glucose-1-phospho)-D-mannosylglycoprotein;
            Glycoprotein 6-(D-glucose-1-phospho)-D-mannose
FORMULA     C12H22O14PR
REACTION    R04179 R04180
ENZYME      2.7.8.19        3.1.4.51
DBLINKS     PubChem: 7234
ATOM        28
            1   C1y C    23.8408  -20.1823
            2   C1y C    23.8408  -21.5756
            3   O2x O    22.6377  -19.4922
            4   O2b O    25.0312  -19.4922
            5   C1y C    22.6377  -22.2783
            6   C1y C    21.4409  -20.1823
            7   P1b P    26.4054  -19.4858
            8   C1y C    21.4409  -21.5756
            9   O1a O    22.6313  -23.5886
            10  C1b C    20.2504  -19.4922
            11  O2b O    27.7857  -19.4858
            12  O1c O    26.4054  -18.1118
            13  O1c O    26.4054  -20.8663
            14  O1a O    20.2440  -22.2594
            15  O1a O    19.0536  -20.1823
            16  C1b C    29.1219  -18.6943
            17  C1y C    30.3186  -19.3782
            18  C1y C    30.3186  -20.7712
            19  O2x O    31.5092  -18.6943
            20  C1y C    31.5092  -21.4742
            21  O1a O    29.1219  -21.4551
            22  C1y C    32.7186  -19.3782
            23  C1y C    32.7186  -20.7712
            24  O1a O    31.5092  -22.8546
            25  O2a O    33.9092  -18.6878
            26  O1a O    33.9157  -21.4615
            27  R   R    35.3092  -18.6878
            28  O1a O    25.0532  -22.2756
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1 #Up
            10    7  11 1
            11    7  12 1
            12    7  13 2
            13    8  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   17  16 1 #Up
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   19  22 1
            22   20  23 1
            23   20  24 1 #Up
            24   22  25 1 #Down
            25   23  26 1 #Up
            26    6   8 1
            27   22  23 1
            28   25  27 1
            29    2  28 1 #Down
///
ENTRY       C04646                      Compound
NAME        6-Thioinosine-5'-monophosphate;
            9-(5-Phospho-1-ribofuranosyl)-6-mercaptopurine
FORMULA     C10H13N4O7PS
MASS        364.0243
REACTION    R08237 R08239 R08240 R08241 R08243
PATHWAY     ko00983  Drug metabolism - other enzymes
ENZYME      1.1.1.205       2.1.1.67        2.4.2.8         2.7.4.-
            3.6.1.19
DBLINKS     CAS: 53-83-8
            PubChem: 7235
            NIKKAJI: J213.539F
ATOM        23
            1   N4y N    27.9300  -17.8500
            2   C8y C    29.2600  -17.4300
            3   C1y C    26.2500  -18.6900
            4   C8x C    27.0900  -16.7300
            5   C8y C    29.2600  -16.0300
            6   N5x N    30.4500  -18.0600
            7   O2x O    25.1300  -17.8500
            8   C1y C    25.8300  -19.9500
            9   N5x N    27.9300  -15.6100
            10  C8y C    30.4500  -15.3300
            11  C8x C    31.6400  -17.4300
            12  C1y C    24.0100  -18.6900
            13  C1y C    24.4300  -19.9500
            14  O1a O    26.6000  -21.0000
            15  N5x N    31.6400  -16.0300
            16  S1a S    30.4500  -14.1400
            17  C1b C    22.6800  -18.2700
            18  O1a O    23.5900  -21.0000
            19  O2b O    22.4700  -16.8700
            20  P1b P    21.0700  -16.8700
            21  O1c O    19.6700  -16.8700
            22  O1c O    21.0700  -15.5400
            23  O1c O    21.0700  -18.2700
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    5   9 1
            24   11  15 1
            25   12  13 1
///
ENTRY       C04648                      Compound
NAME        alpha-L-Fucosyl-1,2-beta-D-galactoside;
            Glycoprotein alpha-L-fucosyl-(1,2)-D-galactose;
            Glycolipid alpha-L-fucosyl-1,2-beta-D-galactose;
            alpha-L-Fucosyl-(1->2)-D-galactosyl-R
FORMULA     C12H21O10R
REACTION    R04081 R04423 R04548
ENZYME      2.4.1.37        2.4.1.40        2.4.1.69
DBLINKS     PubChem: 7236
            ChEBI: 5485
ATOM        23
            1   C1y C    21.4773  -14.8104
            2   O2a O    22.6785  -15.5033
            3   C1y C    20.2696  -15.5033
            4   C1y C    21.4773  -13.4249
            5   C1y C    23.8734  -16.1961
            6   C1y C    19.0684  -14.8104
            7   O1a O    20.2696  -16.8825
            8   O2x O    20.2696  -12.7385
            9   O2a O    22.6722  -12.7385
            10  C1y C    23.8734  -17.5943
            11  O2x O    25.0874  -15.5033
            12  C1y C    19.0684  -13.4249
            13  O1a O    17.8862  -15.5033
            14  C1y C    25.0874  -18.2997
            15  O1a O    22.6722  -18.2808
            16  C1y C    26.2823  -16.1961
            17  C1b C    17.8862  -12.7385
            18  C1y C    26.2823  -17.5943
            19  O1a O    25.0874  -19.6854
            20  C1a C    27.4772  -15.5033
            21  O1a O    16.8249  -13.6284
            22  O1a O    27.4835  -18.2808
            23  R   R    24.4008  -12.7105
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13   10  14 1
            14   10  15 1 #Down
            15   11  16 1
            16   12  17 1 #Up
            17   14  18 1
            18   14  19 1 #Up
            19   16  20 1 #Up
            20   17  21 1
            21   18  22 1 #Up
            22    8  12 1
            23   16  18 1
            24    9  23 1
///
ENTRY       C04649                      Compound
NAME        Heparan sulfate N-acetyl-alpha-D-glucosaminide
FORMULA     C8H14NO6(C12H19NO19S3)n
REACTION    R04466
ENZYME      2.3.1.78
DBLINKS     PubChem: 7237
            ChEBI: 17421
ATOM        51
            1   C1y C     0.0483    0.2586
            2   C1y C     0.0483   -0.5310
            3   O2a O     0.8138    1.0035
            4   O2x O    -0.6448    0.6517
            5   C1y C    -0.6448   -0.9276
            6   O2a O     0.6793   -1.0069
            7   C1y C     1.6690    1.4828
            8   C1y C    -1.3138    0.2586
            9   C1y C    -1.3138   -0.5310
            10  O1a O    -0.6345   -1.7759
            11  S4a S     1.4759   -1.0069
            12  C1y C     1.6690    2.2690
            13  C1y C     2.3379    1.0828
            14  C6a C    -2.0000    0.6483
            15  O2a O    -2.4621   -1.3966
            16  O1d O     1.4897   -1.9172
            17  O1d O     2.2379   -1.0000
            18  O1d O     1.4724   -0.0621
            19  O2x O     2.3379    2.6621
            20  C1b C     0.9828    2.6621
            21  C1y C     3.0345    1.4828
            22  O1a O     2.3517    0.2517
            23  O6a O    -2.6862    0.2552
            24  O6a O    -2.0069    1.4414
            25  C1y C    -3.1448   -1.7897
            26  C1y C     3.0345    2.2690
            27  O2a O     0.1931    2.6655
            28  N1b N     3.7207    1.0828
            29  C1y C    -3.1448   -2.5828
            30  O2x O    -3.8379   -1.3966
            31  O1a O     4.0862    2.6621
            32  S4a S    -0.5966    2.6655
            33  S4a S     4.7483    1.0448
            34  C1y C    -3.8379   -2.9793
            35  N1b N    -2.1483   -3.1621
            36  C1y C    -4.5207   -1.7897
            37  Z   *     5.8793    3.4828
            38  O1d O    -0.5862    1.8690
            39  O1d O    -0.5966    3.4517
            40  O1d O    -1.3862    2.6655
            41  O1d O     4.7172    0.2448
            42  O1d O     5.5414    1.0448
            43  O1d O     4.7483    1.8345
            44  C1y C    -4.5207   -2.5828
            45  O1a O    -3.8138   -3.8724
            46  C5a C    -1.4690   -3.5655
            47  C1b C    -5.1966   -1.3966
            48  O1a O    -5.1966   -2.9793
            49  C1a C    -1.4828   -4.3517
            50  O5a O    -0.7828   -3.1759
            51  O1a O    -5.8035   -1.9069
BOND        53
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14    9  15 1
            15   11  16 1
            16   11  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1
            23   14  24 2
            24   25  15 1 #Down
            25   19  26 1
            26   20  27 1
            27   21  28 1 #Down
            28   25  29 1
            29   25  30 1
            30   26  31 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1 #Down
            35   30  36 1
            36   31  37 1
            37   32  38 1
            38   32  39 2
            39   32  40 2
            40   33  41 1
            41   33  42 2
            42   33  43 2
            43   34  44 1
            44   34  45 1 #Up
            45   35  46 1
            46   36  47 1 #Up
            47   44  48 1 #Down
            48   46  49 1
            49   46  50 2
            50   47  51 1
            51    8   9 1
            52   21  26 1
            53   36  44 1
BRACKET     1    -1.7897   -1.3690   -1.7897   -0.5000
            1     5.0000    3.5310    5.0000    2.6483
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  16  17
            1   18  19  20  21  22  23  24  26  27  28  31  32  33  38  39  40
            1   41  42  43
  REPEAT    1
///
ENTRY       C04650                      Compound
NAME        L-2-Amino-4-(hydroxymethylphosphinyl)butanoate
FORMULA     C5H12NO4P
MASS        181.0504
ENZYME      6.3.1.2 (I)
DBLINKS     CAS: 35597-44-5
            PubChem: 7238
            KNApSAcK: C00000797
            NIKKAJI: J391.973K
ATOM        11
            1   C1b C     0.2172    0.2034
            2   C1b C    -0.4310   -0.1759
            3   C1c C     0.8655   -0.1724
            4   P1a P    -1.3552    0.1931
            5   C6a C     1.5138    0.2034
            6   N1a N     0.8655   -0.9241
            7   C1b C    -2.0000   -0.1862
            8   O3b O    -1.3621    0.9759
            9   O6a O     2.1655   -0.1724
            10  O6a O     1.5138    0.9517
            11  O1a O    -1.9931   -0.8966
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
///
ENTRY       C04652                      Compound
NAME        UDP-2,3-bis(3-hydroxytetradecanoyl)glucosamine;
            UDP-2,3-bis(beta-hydroxymyristoyl)-D-glucosamine;
            UDP-2,3-bis(3-hydroxytetradecanoyl)-D-glucosamine
FORMULA     C43H77N3O20P2
MASS        1017.4576
REMARK
REACTION    R04549 R04550 R04606
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.1.-         2.4.1.182       3.6.1.-
DBLINKS     PubChem: 7239
            ChEBI: 17787
            3DMET: B04950
            NIKKAJI: J2.752.732I
ATOM        68
            1   C1y C    55.5402  -32.3587
            2   C1y C    55.5402  -30.9704
            3   C1y C    54.3304  -33.0591
            4   N1b N    56.7246  -33.0398
            5   O2x O    54.3304  -30.2828
            6   O2b O    57.0619  -29.8435
            7   C1y C    53.1460  -32.3587
            8   O7a O    54.3304  -34.4281
            9   C5a C    56.7181  -34.4089
            10  C1y C    53.1460  -30.9704
            11  P1b P    58.4437  -29.8498
            12  O1a O    51.9491  -33.0398
            13  C7a C    54.3049  -35.7906
            14  C1b C    57.9089  -35.0965
            15  O5a O    55.5337  -35.1030
            16  C1b C    51.9553  -30.2828
            17  O2c O    59.8127  -29.8498
            18  O1c O    58.4437  -28.4745
            19  O1c O    58.4437  -31.2188
            20  C1b C    53.1460  -36.4910
            21  O6a O    55.5275  -36.4910
            22  C1c C    59.0996  -34.4089
            23  O1a O    51.9553  -28.9075
            24  P1b P    61.1880  -29.8498
            25  C1c C    51.9553  -35.8034
            26  C1b C    60.2902  -35.0965
            27  O1a O    59.0996  -33.0398
            28  O2b O    62.5633  -29.8498
            29  O1c O    61.1880  -28.4745
            30  O1c O    61.1880  -31.2188
            31  C1b C    50.7647  -36.4910
            32  O1a O    51.9553  -34.4281
            33  C1b C    61.4809  -34.4089
            34  C1b C    62.8563  -31.1933
            35  C1b C    49.5803  -35.8034
            36  C1b C    62.6717  -35.0965
            37  C1y C    64.1679  -31.6136
            38  C1b C    48.3897  -36.4910
            39  C1b C    63.8623  -34.4089
            40  O2x O    65.2631  -30.8177
            41  C1y C    64.6137  -32.9254
            42  C1b C    47.1990  -35.8034
            43  C1b C    65.0530  -35.0965
            44  C1y C    66.3902  -31.6391
            45  C1y C    65.9827  -32.9254
            46  O1a O    63.4421  -33.7530
            47  C1b C    46.0082  -36.4910
            48  C1b C    65.0530  -36.4720
            49  N4y N    67.4662  -29.4042
            50  O1a O    66.7978  -34.0333
            51  C1b C    46.0082  -37.8600
            52  C1b C    63.8623  -37.1596
            53  C8y C    66.2818  -28.6974
            54  C8x C    68.6761  -28.6974
            55  C1b C    47.1990  -38.5477
            56  C1b C    62.6717  -36.4720
            57  N4x N    66.2818  -27.3029
            58  O5x O    65.0849  -29.3787
            59  C8x C    68.6761  -27.3029
            60  C1b C    48.3897  -37.8600
            61  C1b C    61.4809  -37.1596
            62  C8y C    67.4727  -26.6217
            63  C1b C    49.5803  -38.5477
            64  C1b C    60.2902  -36.4720
            65  O5x O    67.4662  -25.2462
            66  C1b C    50.7647  -37.8600
            67  C1a C    59.0996  -37.1596
            68  C1a C    51.9553  -38.5477
BOND        70
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   11  17 1
            17   11  18 1
            18   11  19 2
            19   13  20 1
            20   13  21 2
            21   14  22 1
            22   16  23 1
            23   17  24 1
            24   20  25 1
            25   22  26 1
            26   22  27 1
            27   24  28 1
            28   24  29 1
            29   24  30 2
            30   25  31 1
            31   25  32 1
            32   26  33 1
            33   28  34 1
            34   31  35 1
            35   33  36 1
            36   37  34 1 #Up
            37   35  38 1
            38   36  39 1
            39   37  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   41  45 1
            45   41  46 1 #Down
            46   42  47 1
            47   43  48 1
            48   44  49 1 #Up
            49   45  50 1 #Down
            50   47  51 1
            51   48  52 1
            52   49  53 1
            53   49  54 1
            54   51  55 1
            55   52  56 1
            56   53  57 1
            57   53  58 2
            58   54  59 2
            59   55  60 1
            60   56  61 1
            61   57  62 1
            62   60  63 1
            63   61  64 1
            64   62  65 2
            65   63  66 1
            66   64  67 1
            67   66  68 1
            68    7  10 1
            69   44  45 1
            70   59  62 1
///
ENTRY       C04654                      Compound
NAME        (13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate
FORMULA     C20H32O5
MASS        352.225
REACTION    R04552
ENZYME      1.1.1.197
DBLINKS     PubChem: 7240
            ChEBI: 15548
            NIKKAJI: J363.760C
ATOM        25
            1   C1y C    13.9043  -13.4469
            2   C1y C    13.8977  -14.8590
            3   C5x C    12.5636  -13.0067
            4   C1b C    15.1217  -12.7411
            5   C1y C    12.5441  -15.2863
            6   C2b C    15.1154  -15.5648
            7   C1x C    11.7346  -14.1336
            8   O5x O    12.1361  -11.6660
            9   C1b C    16.3460  -13.4340
            10  O1a O    11.9573  -16.4806
            11  C2b C    16.3264  -14.8524
            12  C1b C    17.5636  -12.7281
            13  C5a C    17.5507  -15.5584
            14  C1b C    18.8576  -13.4210
            15  C1b C    18.7681  -14.8524
            16  O5a O    17.5507  -16.9639
            17  C1b C    19.9987  -12.7152
            18  C1b C    19.9858  -15.5584
            19  C1b C    21.3458  -13.3239
            20  C1b C    21.2098  -14.8524
            21  C6a C    22.4404  -12.7022
            22  C1b C    22.4274  -15.5584
            23  O6a O    23.6644  -13.4017
            24  O6a O    22.4482  -11.4198
            25  C1a C    23.7151  -14.9224
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C04655                      Compound
NAME        (2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate
FORMULA     C16H28O7
MASS        332.1835
REACTION    R03735
ENZYME      2.3.3.2
DBLINKS     PubChem: 7241
            ChEBI: 15608
            3DMET: B00742
            NIKKAJI: J2.752.735C
ATOM        23
            1   C1d C    19.8767  -14.7565
            2   C1c C    19.1660  -15.1698
            3   C1b C    20.5917  -15.1698
            4   C6a C    19.8767  -13.9332
            5   O1a O    19.1591  -14.3397
            6   C1b C    18.4475  -14.7565
            7   C6a C    19.1660  -15.9931
            8   C6a C    21.3100  -14.7565
            9   O6a O    20.5952  -13.5233
            10  O6a O    19.1625  -13.5233
            11  C1b C    17.7367  -15.1698
            12  O6a O    18.4475  -16.4065
            13  O6a O    19.8767  -16.4065
            14  O6a O    22.0208  -15.1733
            15  O6a O    21.3025  -13.9332
            16  C1b C    17.0184  -14.7565
            17  C1b C    16.3034  -15.1698
            18  C1b C    15.5927  -14.7565
            19  C1b C    14.8742  -15.1698
            20  C1b C    14.1635  -14.7565
            21  C1b C    13.4486  -15.1698
            22  C1b C    12.7302  -14.7565
            23  C1a C    12.0194  -15.1698
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14    8  15 2
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
///
ENTRY       C04656                      Compound
NAME        1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R
FORMULA     C14H24NO11R
REACTION    R04553
ENZYME      2.4.1.65
DBLINKS     PubChem: 7242
            ChEBI: 18915
ATOM        27
            1   C1y C     0.3586    0.1621
            2   C1y C     1.0172    0.5448
            3   O2a O     0.3552   -0.5862
            4   C1y C    -0.2897    0.5448
            5   C1y C     1.0172    1.3035
            6   N1b N     1.6655    0.1724
            7   C1y C    -0.2931   -0.9621
            8   C1y C    -0.2897    1.3035
            9   O1a O    -0.9414    0.1724
            10  O2x O     0.3586    1.6793
            11  O2a O     1.6655    1.6793
            12  C5a C     2.5621    0.5517
            13  O2x O    -0.9483   -0.5897
            14  C1y C    -0.2931   -1.7207
            15  C1b C    -0.9414    1.6793
            16  R   R     1.6621    2.4310
            17  C1a C     3.2103    0.1759
            18  O5a O     2.5586    1.3000
            19  C1y C    -1.6000   -0.9621
            20  C1y C    -0.9483   -2.1069
            21  O1a O     0.3586   -2.0966
            22  O1a O    -0.9414    2.4276
            23  C1y C    -1.6000   -1.7207
            24  C1b C    -2.2483   -0.5897
            25  O1a O    -0.9517   -2.8552
            26  O1a O    -2.2517   -2.0931
            27  O1a O    -2.2483    0.1621
BOND        28
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   20  25 1 #Up
            25   23  26 1 #Up
            26   24  27 1
            27    8  10 1
            28   20  23 1
///
ENTRY       C04657                      Compound
NAME        1,4-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-R;
            1,4-beta-Galactosyl-N-acetyl-D-glucosaminyl-R
FORMULA     C14H24NO11R
REACTION    R03519
ENZYME      2.4.1.152
DBLINKS     PubChem: 7243
            ChEBI: 17571
ATOM        27
            1   C1y C    17.5177  -13.4986
            2   C1y C    17.5177  -12.1029
            3   C1y C    18.7169  -14.2028
            4   O2a O    16.3187  -14.1837
            5   O2x O    18.7169  -11.4113
            6   C1b C    16.3251  -11.4113
            7   C1y C    19.9222  -13.4986
            8   O1a O    18.7105  -15.5796
            9   C1y C    15.1259  -14.8753
            10  C1y C    19.9222  -12.1029
            11  O1a O    16.3251  -10.0283
            12  N1b N    21.1214  -14.3237
            13  O2x O    13.9142  -14.1837
            14  C1y C    15.1259  -16.2710
            15  O2a O    21.1149  -11.4050
            16  C5a C    22.7645  -13.4859
            17  C1y C    12.7215  -14.8753
            18  C1y C    13.9142  -16.9753
            19  O1a O    16.3251  -16.9561
            20  R   R    21.1149  -10.0283
            21  C1a C    23.9635  -14.3175
            22  O5a O    22.7581  -12.1729
            23  C1y C    12.7215  -16.2710
            24  C1b C    11.5224  -14.1837
            25  O1a O    13.9142  -18.3583
            26  O1a O    11.5224  -16.9561
            27  O1a O    11.5224  -12.8072
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1 #Up
            25   23  26 1 #Up
            26   24  27 1
            27    7  10 1
            28   18  23 1
///
ENTRY       C04660                      Compound
NAME        3'-Deoxydihydrostreptomycin 6,3''-bis-phosphate
FORMULA     C21H43N7O17P2
MASS        727.2191
DBLINKS     PubChem: 7244
            ChEBI: 27944
            NIKKAJI: J2.752.790F
ATOM        47
            1   C1y C    29.6119  -21.0463
            2   C1y C    30.0202  -19.7972
            3   C1y C    28.3023  -21.0463
            4   O2a O    31.2875  -22.1457
            5   O2a O    31.5519  -18.4397
            6   O2x O    28.9512  -19.0344
            7   C1y C    27.9061  -19.7972
            8   C1b C    26.9992  -21.7732
            9   C1y C    30.2064  -24.2177
            10  C1y C    31.5218  -16.8179
            11  C1a C    26.6627  -19.3887
            12  O1a O    25.8758  -21.1064
            13  C1y C    30.2064  -25.5390
            14  O2x O    29.0591  -23.5632
            15  C1y C    30.3925  -16.1513
            16  C1y C    32.6690  -16.1513
            17  C1y C    29.0591  -26.2058
            18  C1y C    27.9300  -24.2177
            19  C1y C    30.3925  -14.8299
            20  N1b N    28.5668  -16.9680
            21  C1y C    32.6690  -14.8299
            22  O1a O    33.7982  -16.8000
            23  C1y C    27.9300  -25.5390
            24  O2b O    29.0591  -27.5152
            25  C1b C    26.8009  -23.5632
            26  C1y C    31.5218  -14.1751
            27  O1a O    29.4783  -14.0989
            28  C2c C    27.4375  -16.3134
            29  O2b O    33.7982  -14.1692
            30  O1a O    26.7947  -26.1879
            31  O1a O    25.6656  -24.2177
            32  N1b N    31.5158  -12.8658
            33  N1a N    26.3024  -16.9620
            34  N2a N    27.4435  -15.0042
            35  C2c C    30.3867  -12.2171
            36  N2a N    30.3806  -10.9138
            37  N1a N    29.2574  -12.8718
            38  N1b N    31.4107  -26.2321
            39  C1a C    32.6173  -25.5329
            40  P1b P    35.1950  -14.1692
            41  O1c O    36.5919  -14.1692
            42  O1c O    35.1950  -15.5661
            43  O1c O    35.1950  -12.7724
            44  P1b P    29.0591  -28.9152
            45  O1c O    30.4591  -28.9152
            46  O1c O    27.6591  -28.9152
            47  O1c O    29.0591  -30.3152
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9    10   5 1 #Down
            10    7  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 1
            28   21  29 1 #Down
            29   23  30 1 #Up
            30   25  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 2
            34   32  35 1
            35   35  36 2
            36   35  37 1
            37    6   7 1
            38   18  23 1
            39   21  26 1
            40   13  38 1 #Up
            41   38  39 1
            42   29  40 1
            43   40  41 1
            44   40  42 1
            45   40  43 2
            46   24  44 1
            47   44  45 1
            48   44  46 1
            49   44  47 2
///
ENTRY       C04661                      Compound
NAME        3alpha,7alpha,12beta-Trihydroxy-5beta-cholanate;
            3alpha,7alpha,12beta-Trihydroxy-5beta-cholanic acid
FORMULA     C24H40O5
MASS        408.2876
REMARK
REACTION    R03495
ENZYME      1.1.1.238
DBLINKS     PubChem: 7245
            ChEBI: 36240
            LipidBank: BBA0087
            3DMET: B01770
            NIKKAJI: J363.682H
ATOM        29
            1   C1y C    17.1138  -15.8699
            2   C1y C    18.3160  -15.1660
            3   C1y C    15.9116  -15.1784
            4   C1y C    17.0889  -17.2713
            5   C1z C    18.3160  -13.7831
            6   C1x C    20.7141  -15.1784
            7   C1z C    14.7281  -15.8761
            8   C1x C    15.8992  -13.7956
            9   C1x C    15.9241  -17.9379
            10  O1a O    18.2600  -17.9567
            11  C1y C    19.5244  -13.0855
            12  C1y C    17.1013  -13.0917
            13  C1a C    17.7124  -12.2820
            14  C1x C    20.7205  -13.7895
            15  C1y C    14.7281  -17.2466
            16  C1x C    13.5384  -15.1972
            17  C1a C    14.3668  -14.5680
            18  C1c C    19.5244  -11.5238
            19  O1a O    16.5364  -12.3436
            20  C1x C    13.5384  -17.9379
            21  C1x C    12.3673  -15.8761
            22  C1b C    20.7017  -10.8511
            23  C1a C    18.3533  -10.7686
            24  C1y C    12.3673  -17.2466
            25  C1b C    21.8728  -11.5301
            26  O1a O    11.1900  -17.9193
            27  C6a C    23.0500  -10.8574
            28  O6a O    24.2148  -11.5426
            29  O6a O    23.0500   -9.5693
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1 #Up
            18   12  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1
///
ENTRY       C04662                      Compound
NAME        4-Deoxy-alpha-L-erythro-hex-4-enopyranuronoside
FORMULA     C6H7O6R
DBLINKS     PubChem: 7246
ATOM        13
            1   C2y C    16.4916  -13.4701
            2   C2x C    16.4916  -14.8802
            3   O2x O    17.6967  -12.7713
            4   C6a C    15.2866  -12.7713
            5   C1y C    17.6967  -15.5918
            6   C1y C    18.9212  -13.4701
            7   C1y C    18.9212  -14.8802
            8   O1a O    17.6967  -16.9830
            9   O2a O    20.1264  -12.7648
            10  O1a O    20.1329  -15.5727
            11  O6a O    14.0888  -13.4598
            12  O6a O    15.2890  -11.3486
            13  R   R    21.3262  -13.4480
BOND        13
            1     1   2 2
            2     1   3 1
            3     4   1 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 1 #Up
            8     6   9 1 #Up
            9     7  10 1 #Up
            10    6   7 1
            11    4  11 1
            12    4  12 2
            13    9  13 1
///
ENTRY       C04663                      Compound
NAME        5-Amino-1-ribofuranosylimidazole-4-carboxyamide
FORMULA     C9H14N4O6
MASS        274.0913
DBLINKS     PubChem: 7247
            NIKKAJI: J2.752.825B
ATOM        19
            1   C1y C    18.6378  -15.8059
            2   N4y N    19.4991  -13.8530
            3   O2x O    17.5848  -15.0562
            4   C1y C    18.2392  -17.0436
            5   C8y C    18.3866  -13.2044
            6   C8x C    20.6178  -13.2044
            7   C1y C    16.5434  -15.8059
            8   C1y C    16.9362  -17.0436
            9   O1a O    19.0007  -18.0908
            10  C8y C    18.3866  -11.9134
            11  N1a N    17.2621  -13.8471
            12  N5x N    20.6178  -11.9134
            13  C1b C    15.3118  -15.4013
            14  O1a O    16.1687  -18.0908
            15  N1b N    17.1549  -10.9019
            16  O1a O    14.9800  -14.4141
            17  C6a C    15.9055  -11.2351
            18  O6a O    15.5723  -12.4904
            19  O6a O    14.9951  -10.3187
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 2
            19    7   8 1
            20   10  12 1
///
ENTRY       C04665                      Compound
NAME        Co-Methyl-Co-5-hydroxybenzimidazolylcobamide
FORMULA     C61H87CoN13O15P
MASS        1331.5514
REACTION    R04384
ENZYME      2.1.1.90
DBLINKS     PubChem: 7248
            ChEBI: 16379
ATOM        91
            1   Z   Co   23.0566  -15.4147 #+
            2   N2x N    21.7276  -14.1535
            3   N1y N    21.7276  -16.8112
            4   N2x N    24.4304  -14.1985
            5   N2x N    24.4004  -16.7811
            6   N5x N    25.1704  -25.5382
            7   C1z C    20.5041  -14.3485
            8   C2y C    21.9454  -12.9373
            9   C1y C    20.5041  -16.6309
            10  C2y C    21.9303  -18.0348
            11  C2y C    24.1676  -12.9747
            12  C2y C    25.6766  -14.3111
            13  C2y C    24.1827  -17.9897
            14  C2y C    25.6466  -16.6159
            15  C8y C    26.3341  -25.9061
            16  C8x C    24.4571  -26.5293
            17  C1z C    19.9408  -13.2299
            18  C1a C    19.2877  -14.6790
            19  C1y C    20.8343  -12.3590
            20  C2y C    23.0640  -12.5169
            21  C1y C    19.9408  -17.7345
            22  C1z C    20.8343  -18.6130
            23  C2y C    23.0640  -18.4702
            24  C1z C    25.2488  -12.3590
            25  C1y C    26.1722  -13.1774
            26  C2x C    26.1347  -15.4598
            27  C1y C    25.2638  -18.5830
            28  C1z C    26.1722  -17.7345
            29  C8y C    26.3265  -27.1299
            30  C8x C    27.3852  -25.3055
            31  N4y N    25.1704  -27.5127
            32  C1b C    17.0922  -13.2225
            33  C1a C    19.6105  -12.0213
            34  C1b C    20.8568  -11.1204
            35  C1a C    23.0566  -11.2630
            36  C1b C    18.6045  -17.8621
            37  C1b C    20.4693  -20.8242
            38  C1a C    21.7331  -21.3707
            39  C1a C    23.0566  -19.7090
            40  C1b C    25.2412  -11.1054
            41  C1a C    23.8374  -10.0064
            42  C1b C    27.4184  -13.1700
            43  C1b C    25.3914  -19.8216
            44  C1a C    27.3733  -17.4193
            45  C1a C    26.6300  -18.9056
            46  C8x C    27.3852  -27.7380
            47  C8y C    28.4438  -25.9061
            48  C1y C    19.5786  -29.6958
            49  C5a C    16.4841  -12.1489
            50  C1b C    19.7908  -10.4973
            51  C5a C    18.1690  -19.0108
            52  C1b C    19.2481  -21.1673
            53  C5a C    26.3148  -10.4823
            54  C1b C    28.0191  -12.0888
            55  C1b C    26.5175  -20.3321
            56  C8x C    28.4438  -27.1299
            57  O1a O    29.5023  -25.3055
            58  C1y C    19.2107  -28.5247
            59  O2x O    18.5199  -30.2965
            60  N1a N    15.2453  -12.1339
            61  O5a O    17.1072  -11.0827
            62  C5a C    19.8058   -9.2511
            63  N1a N    16.9454  -19.2135
            64  O5a O    18.9500  -19.9568
            65  C5a C    19.2407  -22.4136
            66  N1a N    26.3074   -9.2361
            67  O5a O    27.3960  -11.0978
            68  C5a C    29.2653  -12.0814
            69  C5a C    26.6377  -21.5633
            70  C1y C    17.9795  -28.5097
            71  O1a O    19.9389  -27.5487
            72  C1y C    17.6041  -29.6658
            73  N1a N    18.7323   -8.6277
            74  O5a O    20.8868   -8.6428
            75  N1b N    18.1671  -23.0367
            76  O5a O    20.2993  -23.0443
            77  N1a N    29.8810  -11.0002
            78  O5a O    29.8958  -13.1624
            79  N1a N    25.6242  -22.2766
            80  O5a O    27.7787  -22.0815
            81  O2b O    17.2736  -27.5112
            82  C1b C    16.3503  -30.0862
            83  C1b C    18.1671  -24.3206
            84  P1b P    15.9148  -26.9106
            85  O1a O    16.0951  -31.3775
            86  C1c C    17.0485  -24.9661
            87  O2b O    17.0559  -26.2500
            88  O1c O    14.7738  -26.2500 #-
            89  O1c O    14.9839  -27.8415
            90  C1a C    15.9449  -24.3206
            91  C1a C    29.3259  -15.3956
BOND        98
            1     1   3 1
            2     2   7 1
            3     2   8 2
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     4  12 2
            8     5  13 2
            9     5  14 1
            10    6  15 1
            11    6  16 2
            12    7  17 1
            13    7  18 1 #Down
            14    8  19 1
            15    8  20 1
            16    9  21 1
            17   10  22 1
            18   10  23 2
            19   11  24 1
            20   12  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 1
            24   15  29 2
            25   15  30 1
            26   16  31 1
            27   17  32 1 #Up
            28   17  33 1 #Down
            29   19  34 1 #Down
            30   20  35 1
            31   21  36 1 #Up
            32   22  37 1 #Down
            33   22  38 1 #Up
            34   23  39 1
            35   24  40 1 #Up
            36   24  41 1 #Down
            37   25  42 1 #Down
            38   27  43 1 #Down
            39   28  44 1
            40   28  45 1
            41   29  46 1
            42   30  47 2
            43   48  31 1 #Up
            44   32  49 1
            45   34  50 1
            46   36  51 1
            47   37  52 1
            48   40  53 1
            49   42  54 1
            50   43  55 1
            51   46  56 2
            52   47  57 1
            53   48  58 1
            54   48  59 1
            55   49  60 1
            56   49  61 2
            57   50  62 1
            58   51  63 1
            59   51  64 2
            60   52  65 1
            61   53  66 1
            62   53  67 2
            63   54  68 1
            64   55  69 1
            65   58  70 1
            66   58  71 1 #Up
            67   72  59 1
            68   62  73 1
            69   62  74 2
            70   65  75 1
            71   65  76 2
            72   68  77 1
            73   68  78 2
            74   69  79 1
            75   69  80 2
            76   70  81 1 #Up
            77   72  82 1 #Down
            78   75  83 1
            79   81  84 1
            80   82  85 1
            81   83  86 1
            82   84  87 1
            83   84  88 1
            84   84  89 2
            85   86  90 1
            86    7   9 1
            87   11  20 2
            88   13  23 1
            89   14  26 2
            90   17  19 1
            91   21  22 1
            92   24  25 1
            93   27  28 1
            94   29  31 1
            95   47  56 1
            96   70  72 1
            97   86  87 1
            98    1  91 1
///
ENTRY       C04666                      Compound
NAME        D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate;
            D-erythro-Imidazole-glycerol 3-phosphate;
            D-erythro-Imidazole-glycerol phosphate
FORMULA     C6H11N2O6P
MASS        238.0355
REACTION    R03457 R04558
PATHWAY     ko00340  Histidine metabolism
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.2.-         4.1.3.-         4.2.1.19
DBLINKS     PubChem: 7249
            ChEBI: 17805
            KNApSAcK: C00007478
            3DMET: B01771
            NIKKAJI: J721.046I
ATOM        15
            1   C8y C    11.9065  -10.4384
            2   C1c C    11.2030  -10.0349
            3   C8x C    11.9065  -11.1763
            4   N5x N    13.1892  -10.4384
            5   C1c C    10.4961  -10.4384
            6   N4x N    12.5444  -11.5453
            7   C8x C    13.1892  -11.1763
            8   C1b C     9.7961  -10.0349
            9   O2b O     9.0892  -10.4384
            10  O1a O    11.2039   -9.2099
            11  O1a O    10.4944  -11.2634
            12  P1b P     8.2625  -10.4375
            13  O1c O     8.2583   -9.6125
            14  O1c O     7.4375  -10.4375
            15  O1c O     8.2583  -11.2625
BOND        15
            1     4   7 2
            2     5   8 1
            3     8   9 1
            4     6   7 1
            5     2  10 1 #Up
            6     1   2 1
            7     5  11 1 #Down
            8     1   3 2
            9     9  12 1
            10    1   4 1
            11   12  13 1
            12    2   5 1
            13   12  14 1
            14    3   6 1
            15   12  15 2
///
ENTRY       C04667                      Compound
NAME        N-Acetyl-D-glucosaminyl-poly(ribitol phosphate)
FORMULA     (C13H24NO12P)n
REMARK      Same as: G10560
REACTION    R02717
ENZYME      2.4.1.70
DBLINKS     PubChem: 7250
            ChEBI: 17398
ATOM        29
            1   C1y C    25.3321  -20.2921
            2   O2a O    25.9974  -22.1150
            3   O2x O    25.9920  -19.0708
            4   C1y C    24.0015  -20.2921
            5   C1c C    25.9920  -23.5027
            6   C1y C    25.3321  -17.8722
            7   C1y C    23.3253  -19.0764
            8   N1b N    22.9200  -21.7824
            9   C1b C    27.1318  -24.2080
            10  C1c C    24.8469  -24.1965
            11  C1y C    24.0015  -17.8779
            12  C1b C    25.9865  -16.6679
            13  O1a O    22.0055  -19.0764
            14  O2b O    28.2770  -23.5199
            15  C1c C    23.7071  -23.4913
            16  O1a O    24.9614  -25.4295
            17  O1a O    23.3416  -16.6679
            18  O1a O    27.1700  -16.7196
            19  P1b P    29.5968  -23.5142
            20  C1a C    22.5617  -24.1736
            21  O1a O    23.7289  -22.2813
            22  O1c O    30.9166  -23.5142
            23  O1c O    29.6240  -22.0747
            24  O1c O    29.5914  -24.9018
            25  Z   *    20.9475  -23.4568
            26  Z   *    33.4633  -24.2195
            27  C5a C    21.4277  -21.3501
            28  C1a C    20.2153  -22.0501
            29  O5a O    21.4277  -19.9501
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Up
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1 #Down
            21   19  22 1
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   22  26 1
            26    7  11 1
            27    8  27 1
            28   27  28 1
            29   27  29 2
BRACKET     1    21.8400  -24.5000   21.8400  -22.9600
            1    32.1300  -23.0300   32.1300  -24.5000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  27  28  29
  REPEAT    1
///
ENTRY       C04670                      Compound
NAME        (1S,4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate
FORMULA     C7H10O4
MASS        158.0579
REACTION    R05315
ENZYME      1.1.1.166
DBLINKS     PubChem: 7251
            ChEBI: 15567
            NIKKAJI: J2.752.836H
ATOM        11
            1   C1y C    17.1357  -13.1028
            2   C1x C    18.3596  -13.8013
            3   C1x C    15.9309  -13.8013
            4   C6a C    17.1357  -11.7058
            5   C5x C    18.3596  -15.2111
            6   C1x C    15.9309  -15.2111
            7   O6a O    18.3405  -11.0138
            8   O6a O    15.9246  -11.0201
            9   C1y C    17.1357  -15.9225
            10  O5x O    19.5709  -15.9032
            11  O1a O    17.1357  -17.3131
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    9  11 1 #Up
            11    6   9 1
///
ENTRY       C04671                      Compound
NAME        (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate
FORMULA     C20H32O5
MASS        352.225
REACTION    R04556 R04557
ENZYME      1.3.1.48
DBLINKS     PubChem: 7252
            ChEBI: 15550
            NIKKAJI: J264.983G
ATOM        25
            1   C1y C    14.0010  -13.7719
            2   C1y C    13.9946  -15.1740
            3   C5x C    12.6695  -13.3345
            4   C1b C    15.2231  -13.0836
            5   C1y C    12.6567  -15.5986
            6   C1b C    15.2039  -15.8752
            7   C1x C    11.8464  -14.4665
            8   O5x O    12.2386  -12.0031
            9   C2b C    16.4323  -13.7848
            10  O1a O    12.2129  -16.7135
            11  C1b C    16.4129  -15.1740
            12  C2b C    17.8281  -13.7911
            13  C5a C    17.6287  -15.8752
            14  C1b C    19.0437  -13.0901
            15  C1b C    18.8378  -15.1740
            16  O5a O    17.6287  -17.2710
            17  C1b C    20.2529  -13.7911
            18  C1b C    20.0535  -15.8752
            19  C1b C    21.4685  -13.0773
            20  C1b C    21.2626  -15.1740
            21  C6a C    21.4814  -11.6750
            22  C1b C    22.4719  -15.8752
            23  O6a O    20.2722  -10.9675
            24  O6a O    22.7035  -10.9932
            25  C1a C    23.6875  -15.1740
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C04672                      Compound
NAME        (9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid;
            (9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate;
            12,13(S)-EOT;
            12,13(S)-EOTrE
FORMULA     C18H28O3
MASS        292.2038
REMARK
REACTION    R03402 R07863
PATHWAY     ko00592  alpha-Linolenic acid metabolism
            ko01100  Metabolic pathways
ENZYME      4.2.1.92        5.3.99.6
DBLINKS     PubChem: 7253
            ChEBI: 15653
            LIPIDMAPS: LMFA01070016
            3DMET: B01772
            NIKKAJI: J1.145.932C
ATOM        21
            1   C2y C    13.0274  -15.6740
            2   C1y C    14.4207  -15.6740
            3   O2x O    13.7874  -16.9407
            4   C2b C    11.6340  -14.7873
            5   C1b C    15.6875  -15.0407
            6   C2b C    11.6340  -13.3940
            7   C2b C    16.8275  -15.6740
            8   C2b C    12.9007  -12.7606
            9   C1b C    14.0407  -13.3940
            10  C1b C    15.3074  -12.7606
            11  C1b C    16.5742  -13.3940
            12  C1b C    17.7142  -12.7606
            13  C1b C    18.9809  -13.3940
            14  C1b C    20.1209  -12.7606
            15  C1b C    21.3877  -13.3940
            16  C6a C    22.6544  -12.7606
            17  O6a O    23.7944  -13.3940
            18  O6a O    22.6544  -11.3672
            19  C2b C    18.3475  -15.6740
            20  C1b C    19.6143  -15.0407
            21  C1a C    20.7543  -15.6740
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18    2   3 1 #Down
            19    7  19 2
            20   19  20 1
            21   20  21 1
///
ENTRY       C04673                      Compound
NAME        1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol;
            Amidino-3-keto-scyllo-inosamine
FORMULA     C7H13N3O5
MASS        219.0855
REACTION    R03502 R08843
PATHWAY     ko00521  Streptomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.6.1.56
DBLINKS     PubChem: 7254
            ChEBI: 17845
            NIKKAJI: J2.752.845G
ATOM        15
            1   C1y C    26.5889  -21.3009
            2   C1y C    26.5889  -22.6905
            3   C1y C    27.7824  -20.6126
            4   N1b N    25.4014  -20.5420
            5   C5x C    27.7824  -23.3914
            6   O1a O    25.4014  -23.3725
            7   C1y C    28.9887  -21.3009
            8   O1a O    27.7762  -19.4538
            9   C2c C    25.4014  -18.6725
            10  C1y C    28.9887  -22.6905
            11  O5x O    27.7762  -24.7681
            12  O1a O    30.1761  -20.6126
            13  N1a N    26.5950  -17.9904
            14  N2a N    24.2079  -17.9904
            15  O1a O    30.1761  -23.3725
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Down
            15    7  10 1
///
ENTRY       C04674                      Compound
NAME        3-D-Glucuronosyl-N2,6-disulfo-beta-D-glucosamine
FORMULA     C12H21NO17S2
MASS        515.0251
REMARK      Same as: G10530
REACTION    R04512
ENZYME      3.2.1.56
DBLINKS     PubChem: 7255
            ChEBI: 17446
            NIKKAJI: J2.752.857K
ATOM        32
            1   C1y C     0.6759    0.0069
            2   C1y C     1.3862    0.4103
            3   O2a O     0.6759   -0.8069
            4   C1y C    -0.0276    0.4103
            5   C1y C     1.3862    1.2276
            6   N1b N     2.0862    0.0069
            7   C1y C    -0.0310   -1.2069
            8   C1y C    -0.0276    1.2276
            9   O1a O    -0.7207    0.0069
            10  O2x O     0.6759    1.6276
            11  O1a O     2.0966    1.6276
            12  S4a S     3.2448    0.0069
            13  O2x O    -0.7379   -0.8034
            14  C1y C    -0.0310   -2.0207
            15  C1b C    -0.7207    1.6276
            16  O1d O     3.2448    0.8207
            17  O1d O     4.0586    0.0069
            18  O1d O     3.2448   -0.8034
            19  C1y C    -1.4414   -1.2069
            20  C1y C    -0.7379   -2.4276
            21  O1a O     0.6724   -2.4276
            22  O2a O    -0.7138    2.4897
            23  C1y C    -1.4414   -2.0207
            24  C6a C    -2.1345   -0.8034
            25  O1a O    -0.7379   -3.2379
            26  S4a S    -1.5241    2.4897
            27  O1a O    -2.1345   -2.4276
            28  O6a O    -2.7586   -1.3276
            29  O6a O    -2.1276    0.0552
            30  O1d O    -1.5241    3.3034
            31  O1d O    -2.3379    2.4897
            32  O1d O    -1.5276    1.6793
BOND        33
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Either
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   20  25 1 #Up
            25   22  26 1
            26   23  27 1 #Down
            27   24  28 1
            28   24  29 2
            29   26  30 1
            30   26  31 2
            31   26  32 2
            32    8  10 1
            33   20  23 1
///
ENTRY       C04675                      Compound
NAME        3-Hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA
FORMULA     C32H52N7O20P3S
MASS        979.2201
REACTION    R03493 R08090
PATHWAY     ko00281  Geraniol degradation
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.1.3.4         4.1.3.26        4.2.1.57
DBLINKS     PubChem: 7256
            ChEBI: 15483
            NIKKAJI: J2.752.858I
ATOM        63
            1   N4y N    22.2565  -14.1992
            2   C1y C    21.7233  -16.4377
            3   C8y C    19.9996  -14.1992
            4   C8x C    22.2689  -12.8910
            5   O2x O    20.6505  -15.6749
            6   C1y C    21.3265  -17.6529
            7   C8y C    19.9996  -12.8910
            8   N5x N    18.8711  -14.8627
            9   N5x N    21.1342  -12.2399
            10  C1y C    19.6027  -16.4190
            11  C1y C    20.0181  -17.6529
            12  O1a O    22.0954  -18.6885
            13  C8y C    18.8711  -12.2460
            14  C8x C    17.7488  -14.1992
            15  C1b C    18.3936  -16.0409
            16  O2b O    19.3548  -18.5768
            17  N5x N    17.7488  -12.8910
            18  N1a N    18.8648  -10.9749
            19  O2b O    16.6327  -16.8779
            20  P1b P    17.9781  -18.5707
            21  P1b P    14.5739  -16.8964
            22  O1c O    18.0073  -17.3429
            23  O1c O    16.7256  -18.6017
            24  O1c O    17.9720  -19.8667
            25  O2c O    14.5739  -19.6309
            26  O1c O    14.5802  -15.5944
            27  O1c O    13.2780  -16.8779
            28  P1b P    14.5802  -22.2600
            29  O2b O    15.9195  -22.2352
            30  O1c O    14.5554  -23.7854
            31  O1c O    13.2843  -22.2415
            32  C1b C    17.0357  -21.5904
            33  C1d C    18.1579  -22.2352
            34  C1c C    19.7020  -21.5904
            35  C1a C    18.1066  -23.3701
            36  C1a C    18.1066  -20.9952
            37  C5a C    20.8118  -22.2352
            38  O1a O    19.7020  -20.3007
            39  N1b N    21.9280  -21.5904
            40  O5a O    20.8118  -23.5251
            41  C1b C    23.0441  -22.2352
            42  C1b C    24.1663  -21.5904
            43  C5a C    25.2825  -22.2352
            44  N1b N    26.3986  -21.5904
            45  O5a O    25.2825  -23.5188
            46  C1b C    27.5208  -22.2352
            47  C1b C    28.6432  -21.5904
            48  S2a S    29.7470  -22.2352
            49  C5a C    30.8692  -21.5965
            50  C1b C    31.9853  -22.2539
            51  O5a O    30.8568  -20.3007
            52  C1d C    33.1076  -21.6152
            53  C1b C    33.0891  -23.0971
            54  C1b C    34.2176  -22.2725
            55  O1a O    33.1139  -20.3254
            56  C1b C    32.0039  -23.8599
            57  C6a C    35.3461  -21.6337
            58  C2b C    32.0226  -25.2921
            59  O6a O    35.3522  -20.3378
            60  C2c C    30.9064  -25.9370
            61  C1a C    30.9064  -27.2205
            62  C1a C    29.7842  -25.2921
            63  O6a O    36.5551  -22.3425
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57   56  58 1
            58   57  59 2
            59   58  60 2
            60   60  61 1
            61   60  62 1
            62    7   9 1
            63   10  11 1
            64   14  17 1
            65   57  63 1
///
ENTRY       C04676                      Compound
NAME        Testololactone;
            3-Oxo-13,17-secoandrost-4-ene-17,13alpha-lactone
FORMULA     C19H26O3
MASS        302.1882
REMARK
REACTION    R01833 R03641 R08205
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.14.13.54      1.14.99.12      3.1.1.37
DBLINKS     CAS: 4416-57-3
            PubChem: 7257
            ChEBI: 18084
            LIPIDMAPS: LMST02020061
            3DMET: B01773
            NIKKAJI: J39.509I
ATOM        22
            1   C1y C     5.5191   -8.6980
            2   C1z C     4.7949   -9.1152
            3   C1y C     6.2294   -9.1152
            4   C1x C     5.5191   -7.8704
            5   C2y C     4.7949   -9.9531
            6   C1x C     4.0777   -8.6980
            7   C1a C     4.7949   -8.3359
            8   C1y C     6.9432   -8.7117
            9   C1x C     6.2294   -9.9531
            10  C1x C     6.2294   -7.4773
            11  C1x C     5.5191  -10.3669
            12  C2x C     4.0777  -10.3669
            13  C1x C     3.3639   -9.1152
            14  C1z C     6.9432   -7.9014
            15  C1x C     7.6605   -9.1290
            16  C5x C     3.3639   -9.9531
            17  O7x O     7.6536   -7.4876
            18  C1a C     6.9432   -7.0497
            19  C1x C     8.3743   -8.7290
            20  O5x O     2.6605  -10.3704
            21  C7x C     8.3743   -7.9014
            22  O6a O     9.0880   -7.4876
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    8  14 1
            14    8  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   21  22 2
            22    9  11 1
            23   10  14 1
            24   13  16 1
            25   19  21 1
///
ENTRY       C04677                      Compound
NAME        1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide;
            5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide;
            5'-Phospho-ribosyl-5-amino-4-imidazole carboxamide;
            AICAR;
            5-Aminoimidazole-4-carboxamide ribotide;
            5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole;
            5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide
FORMULA     C9H15N4O8P
MASS        338.0628
REACTION    R04378 R04558 R04559 R04560 R06975
PATHWAY     ko00230  Purine metabolism
            ko00340  Histidine metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
            ko04150  mTOR signaling pathway
ENZYME      2.1.2.3         2.4.2.7         2.4.2.-         4.1.3.-
            4.3.2.2         6.3.4.-
DBLINKS     CAS: 3031-94-5
            PubChem: 7258
            ChEBI: 18406
            KNApSAcK: C00007383
            PDB-CCD: AMZ
            3DMET: B01774
            NIKKAJI: J7.665A
ATOM        22
            1   N4y N    19.4556  -13.8908
            2   C1y C    18.4958  -15.1193
            3   C8y C    20.8569  -13.8908
            4   C8x C    19.0333  -12.5600
            5   O2x O    17.3570  -14.3131
            6   C1y C    18.0608  -16.4502
            7   C8y C    21.2855  -12.5600
            8   N1a N    21.6757  -15.0169
            9   N5x N    20.1529  -11.7538
            10  C1y C    16.2437  -15.1193
            11  C1y C    16.6659  -16.4502
            12  O1a O    18.8797  -17.5763
            13  C5a C    22.6035  -12.1249
            14  C1b C    14.9193  -14.6842
            15  O1a O    15.8405  -17.5763
            16  N1a N    23.6401  -13.0591
            17  O5a O    22.8851  -10.7620
            18  O2b O    14.6376  -13.3215
            19  P1b P    13.2365  -13.3215
            20  O1c O    11.8481  -13.3215
            21  O1c O    13.2429  -11.9330
            22  O1c O    13.2301  -14.7163
BOND        23
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13   10  14 1 #Up
            14   11  15 1 #Down
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    7   9 1
            23   10  11 1
///
ENTRY       C04678                      Compound
NAME        Dolichyl N-acetyl-alpha-D-glucosaminyl phosphate
FORMULA     C28H50NO9P(C5H8)n
REACTION    R01008
ENZYME      2.4.1.153
DBLINKS     PubChem: 7259
            ChEBI: 17198
ATOM        44
            1   C1b C    34.7200  -16.7300
            2   C1b C    33.6700  -17.4300
            3   C2c C    32.4100  -16.7300
            4   C1a C    32.4100  -15.3300
            5   C1b C    31.2200  -18.8300
            6   C2b C    31.2200  -17.4300
            7   C1b C    30.1700  -19.4600
            8   C1c C    28.9100  -18.7600
            9   C1a C    28.9100  -17.3600
            10  C1b C    27.7200  -20.8600
            11  C1b C    27.7200  -19.4600
            12  O2b O    26.4600  -21.7000
            13  P1b P    24.9900  -21.7000
            14  O2b O    23.5200  -21.7000
            15  O1c O    24.9900  -20.2300
            16  O1c O    24.9900  -23.1700
            17  C1a C    48.4400  -17.4300
            18  C2c C    47.1800  -16.7300
            19  C2b C    45.9200  -17.4300
            20  C1a C    47.1800  -15.3300
            21  C1b C    44.6600  -16.7300
            22  C1b C    43.4700  -17.4300
            23  C2c C    42.2100  -16.7300
            24  C2b C    40.9500  -17.4300
            25  C1a C    42.2100  -15.3300
            26  C1b C    39.6900  -16.7300
            27  C1b C    38.5000  -17.4300
            28  C2c C    37.2400  -16.7300
            29  C2b C    35.9800  -17.4300
            30  C1a C    37.2400  -15.3300
            31  C1y C    22.3076  -22.4000
            32  O2x O    21.1121  -21.7096
            33  C1y C    19.8996  -22.4095
            34  C1y C    19.8994  -23.8095
            35  C1y C    21.0949  -24.4999
            36  C1y C    22.3074  -23.8000
            37  O1a O    18.6870  -24.5095
            38  N1b N    23.5198  -24.5000
            39  O1a O    21.0949  -25.8999
            40  C1b C    18.6872  -21.7095
            41  O1a O    18.6872  -20.3095
            42  C5a C    23.5198  -25.9000
            43  O5a O    22.3074  -26.6000
            44  C1a C    24.7322  -26.6000
BOND        44
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   21  22 1
            17   22  23 1
            18   23  24 2
            19   23  25 1
            20   24  26 1
            21   19  21 1
            22   17  18 1
            23   18  19 2
            24   26  27 1
            25   27  28 1
            26   28  29 2
            27   28  30 1
            28   29   1 1
            29   18  20 1
            30   31  14 1 #Down
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   31  36 1
            37   34  37 1 #Down
            38   36  38 1 #Down
            39   35  39 1 #Up
            40   33  40 1 #Up
            41   40  41 1
            42   38  42 1
            43   42  43 2
            44   42  44 1
BRACKET     1    30.9400  -19.9500   30.9400  -14.7000
            1    33.9500  -14.7000   33.9500  -19.9500
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C04679                      Compound
NAME        Protein N6-[(R)-4-amino-2-hydroxybutyl]-L-lysine;
            [eIF5A-precursor]-hypusine
FORMULA     C11H22N4O3R2
REACTION    R04437
ENZYME      1.14.99.29
DBLINKS     PubChem: 7260
ATOM        20
            1   C1c C    29.3195  -20.9795
            2   C1b C    30.5260  -21.6846
            3   C5a C    28.1129  -21.6846
            4   N1b N    29.3195  -19.5806
            5   C1b C    31.7384  -20.9795
            6   N1b N    26.9007  -20.9795
            7   O5a O    28.1129  -23.0835
            8   C5a C    28.1072  -18.8812
            9   C1b C    32.9507  -21.6846
            10  R   R    25.6884  -21.6846
            11  O5a O    26.8949  -19.5806
            12  R   R    28.1072  -17.4766
            13  C1b C    34.1631  -20.9795
            14  N1b N    35.3753  -21.6846
            15  C1b C    36.5876  -20.9795
            16  C1c C    37.7883  -21.6846
            17  C1b C    39.0006  -20.9795
            18  C1b C    40.2130  -21.6846
            19  O1a O    37.7855  -23.0791
            20  N1a N    41.4230  -20.9913
BOND        19
            1     1   3 1
            2     1   4 1 #Up
            3     2   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 1
            7     5   9 1
            8     6  10 1
            9     8  11 2
            10    8  12 1
            11    9  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   16  19 1 #Up
            18    1   2 1
            19   18  20 1
///
ENTRY       C04680                      Compound
NAME        Retinyl-ester-(cellular-retinol-binding-protein)
FORMULA     C21H29O2R
REMARK
REACTION    R04514
ENZYME      2.3.1.135
DBLINKS     PubChem: 7261
ATOM        24
            1   C2y C    28.0978  -19.8963
            2   C1z C    28.0978  -21.3032
            3   C2y C    26.8764  -19.1993
            4   C2b C    29.3002  -19.1993
            5   C1x C    26.8764  -22.0131
            6   C1a C    28.1041  -22.8305
            7   C1a C    29.4088  -20.9067
            8   C1x C    25.6676  -19.8963
            9   C1a C    26.8700  -17.8114
            10  C2b C    30.5022  -19.8898
            11  C1x C    25.6676  -21.3032
            12  C2c C    31.7045  -19.1864
            13  C2b C    32.9131  -19.8836
            14  C1a C    31.7045  -17.7987
            15  C2b C    34.1155  -19.1801
            16  C2b C    35.3240  -19.8770
            17  C2c C    36.5263  -19.1736
            18  C2b C    37.7349  -19.8708
            19  C1a C    36.5200  -17.7859
            20  C1b C    38.9372  -19.1674
            21  O7a O    40.1395  -19.8579
            22  C7a C    41.3418  -19.1608
            23  O6a O    41.3418  -17.7608
            24  R   R    42.5542  -19.8608
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22    8  11 1
            23   22  23 2
            24   22  24 1
///
ENTRY       C04681                      Compound
NAME        [Acetyl-CoA:carbon-dioxide ligase (ADP-forming)];
            Holo-[acetyl-CoA:carbon-dioxide ligase (ADP-forming)];
            Biotin-[acetyl-CoA:carbon-dioxide ligase (ADP-forming)];
            Holo-[acetyl-CoA carboxylase];
            Biotin-[acetyl-CoA carboxylase]
FORMULA     C17H27N5O4SR2
REACTION    R04562
ENZYME      6.3.4.15
DBLINKS     PubChem: 7262
ATOM        29
            1   C1y C    15.0650  -15.1250
            2   C1y C    12.7007  -15.1133
            3   C1y C    15.0592  -16.4853
            4   N1x N    15.0650  -13.7415
            5   C1x C    12.6948  -16.4736
            6   N1x N    12.7007  -13.7415
            7   S2x S    13.8682  -17.1625
            8   C1b C    16.2267  -17.1625
            9   C5x C    13.8858  -13.0643
            10  C1b C    17.4118  -16.4968
            11  O5x O    13.8625  -11.6923
            12  C1b C    18.5911  -17.1740
            13  C1b C    19.7762  -16.5027
            14  C5a C    20.9437  -17.1799
            15  N1b N    22.1288  -16.4968
            16  O5a O    20.9380  -18.5460
            17  C1b C    23.3022  -17.1625
            18  C1b C    24.4816  -16.4853
            19  C1b C    25.6607  -17.1566
            20  C1b C    26.8284  -16.4736
            21  C1c C    28.0077  -17.1508
            22  C5a C    29.1869  -16.4677
            23  N1b N    28.0018  -18.5169
            24  N1b N    30.3662  -17.1508
            25  O5a O    29.1752  -15.1075
            26  C5a C    29.2084  -19.2205
            27  R   R    29.2023  -20.6172
            28  O5a O    30.4211  -18.5274
            29  R   R    31.5769  -16.4541
BOND        30
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1 #Down
            5     4   9 1
            6     8  10 1
            7     9  11 2
            8    10  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   14  16 2
            13   15  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   21  23 1 #Up
            20   22  24 1
            21   22  25 2
            22    5   7 1
            23    6   9 1
            24   23  26 1
            25    1   2 1
            26   26  27 1
            27    1   3 1
            28   26  28 2
            29    1   4 1
            30   24  29 1
///
ENTRY       C04682                      Compound
NAME        [Methylmalonyl-CoA:pyruvate carboxytransferase];
            Holo-[methylmalonyl-CoA:pyruvate carboxytransferase];
            Biotin-[methylmalonyl-CoA:pyruvate carboxytransferase];
            Holo-[methylmalonyl-CoA-carboxyltransferase];
            Biotin-[methylmalonyl-CoA-carboxyltransferase]
FORMULA     C17H27N5O4SR2
REACTION    R04563
ENZYME      6.3.4.9
DBLINKS     PubChem: 7263
ATOM        29
            1   C1y C    15.0650  -15.1250
            2   C1y C    12.7007  -15.1133
            3   C1y C    15.0592  -16.4853
            4   N1x N    15.0650  -13.7415
            5   C1x C    12.6948  -16.4736
            6   N1x N    12.7007  -13.7415
            7   S2x S    13.8682  -17.1625
            8   C1b C    16.2267  -17.1625
            9   C5x C    13.8858  -13.0643
            10  C1b C    17.4118  -16.4968
            11  O5x O    13.8625  -11.6923
            12  C1b C    18.5911  -17.1740
            13  C1b C    19.7762  -16.5027
            14  C5a C    20.9437  -17.1799
            15  N1b N    22.1288  -16.4968
            16  O5a O    20.9380  -18.5460
            17  C1b C    23.3022  -17.1625
            18  C1b C    24.4816  -16.4853
            19  C1b C    25.6607  -17.1566
            20  C1b C    26.8284  -16.4736
            21  C1c C    28.0077  -17.1508
            22  C5a C    29.1869  -16.4677
            23  N1b N    28.0018  -18.5169
            24  N1b N    30.3662  -17.1508
            25  O5a O    29.1752  -15.1075
            26  C5a C    29.2084  -19.2205
            27  R   R    29.2023  -20.6172
            28  O5a O    30.4211  -18.5274
            29  R   R    31.5769  -16.4541
BOND        30
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1 #Down
            5     4   9 1
            6     8  10 1
            7     9  11 2
            8    10  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   14  16 2
            13   15  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   21  23 1 #Up
            20   22  24 1
            21   22  25 2
            22    5   7 1
            23    6   9 1
            24   23  26 1
            25    1   2 1
            26   26  27 1
            27    1   3 1
            28   26  28 2
            29    1   4 1
            30   24  29 1
///
ENTRY       C04683                      Compound
NAME        alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-R
FORMULA     C17H28NO14R
REACTION    R04564
ENZYME      2.4.99.8
DBLINKS     PubChem: 7264
            ChEBI: 16361
ATOM        33
            1   C1z C    17.6987  -14.6437
            2   O2x O    16.5487  -13.9729
            3   O2a O    19.1362  -13.5416
            4   C1x C    17.6987  -15.9854
            5   C6a C    18.8966  -15.2666
            6   C1y C    15.3507  -14.6437
            7   C1y C    19.1362  -12.1999
            8   C1y C    16.5487  -16.7041
            9   O6a O    20.0466  -14.5479
            10  O6a O    18.8966  -16.6562
            11  C1y C    15.3507  -15.9854
            12  C1y C    17.9382  -11.4812
            13  C1y C    20.3341  -11.4812
            14  O1a O    16.5487  -18.0457
            15  C1y C    17.9382  -10.1395
            16  O1a O    16.7882  -12.1520
            17  C1y C    20.3341  -10.1395
            18  O2x O    19.1362   -9.4687
            19  C1b C    16.7882   -9.4687
            20  O2a O    21.4841   -9.4208
            21  R   R    22.6341  -10.0917
            22  C1c C    14.1049  -13.9249
            23  C1c C    14.1049  -12.6274
            24  C1b C    12.8591  -11.9087
            25  O1a O    12.8591  -10.4712
            26  O1a O    12.8591  -14.6437
            27  O1a O    15.2107  -11.9087
            28  N1b N    14.1049  -16.7041
            29  C5a C    14.1049  -18.1416
            30  C1a C    12.8591  -18.8604
            31  O5a O    15.3507  -18.8604
            32  O1a O    21.5799  -12.1999
            33  O1a O    15.6824  -10.1175
BOND        34
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   12  15 1
            15   12  16 1 #Up
            16   13  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   17  20 1 #Up
            20   20  21 1
            21    8  11 1
            22   17  18 1
            23    6  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   22  26 1 #Down
            28   23  27 1 #Up
            29   11  28 1 #Up
            30   28  29 1
            31   29  30 1
            32   29  31 2
            33   13  32 1 #Down
            34   19  33 1
///
ENTRY       C04684                      Compound
NAME        m-Carboxyphenyl phenylacetamidomethylphosphonate
FORMULA     C16H16NO6P
MASS        349.0715
ENZYME      3.5.2.6 (I)
DBLINKS     PubChem: 7265
            ChEBI: 10586
            NIKKAJI: J394.253H
ATOM        24
            1   C8y C    16.7300  -14.2800
            2   C1b C    17.9424  -13.5800
            3   C5a C    19.1549  -14.2800
            4   N1b N    20.3673  -13.5800
            5   C1b C    21.5797  -14.2800
            6   C8x C    15.5176  -13.5800
            7   C8x C    14.3051  -14.2800
            8   C8x C    14.3051  -15.6800
            9   C8x C    15.5176  -16.3800
            10  C8x C    16.7300  -15.6800
            11  O5a O    19.1549  -15.6798
            12  P1b P    21.5797  -15.6800
            13  O1c O    20.3526  -16.3886
            14  O2b O    22.7773  -16.3715
            15  O1c O    21.5797  -17.1500
            16  C8y C    24.1773  -16.3715
            17  C8x C    24.8739  -17.5783
            18  C8y C    26.2739  -17.5784
            19  C8x C    26.9740  -16.3661
            20  C8x C    26.2774  -15.1592
            21  C8x C    24.8774  -15.1591
            22  C6a C    26.9639  -18.7743
            23  O6a O    28.3499  -18.7745
            24  O6a O    26.2664  -19.9817
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    1  10 1
            11    3  11 2
            12    5  12 1
            13   12  13 2
            14   12  14 1
            15   12  15 1
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   18  22 1
            24   22  23 1
            25   22  24 2
///
ENTRY       C04685                      Compound
NAME        (13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate;
            Prostaglandin A1;
            PGA1
FORMULA     C20H32O4
MASS        336.2301
REMARK
REACTION    R04565
ENZYME      5.3.3.9
DBLINKS     CAS: 14152-28-4
            PubChem: 7266
            ChEBI: 15545
            LipidBank: XPR1000
            PDB-CCD: 8PG
            3DMET: B04951
            NIKKAJI: J15.628K
ATOM        24
            1   C1y C    21.9188  -15.1595
            2   C1y C    21.8837  -16.5627
            3   C5x C    20.5916  -14.6976
            4   C1b C    23.1174  -14.4579
            5   C2x C    20.5390  -16.9720
            6   C2b C    23.0997  -17.2585
            7   C2x C    19.7498  -15.8260
            8   O5x O    20.1706  -13.3646
            9   C1b C    24.3334  -15.1537
            10  C2b C    24.3042  -16.5627
            11  C1b C    25.5379  -14.4579
            12  C1c C    25.5203  -17.2526
            13  C1b C    26.7539  -15.1537
            14  C1b C    26.7305  -16.5510
            15  O1a O    25.4326  -18.6792
            16  C1b C    27.9701  -14.4579
            17  C1b C    27.9408  -17.2526
            18  C1b C    29.1744  -15.1537
            19  C1b C    29.1570  -16.5510
            20  C6a C    30.3904  -14.4579
            21  C1b C    30.3670  -17.2526
            22  O6a O    31.5949  -15.1537
            23  O6a O    30.3904  -13.0547
            24  C1a C    31.5773  -16.5510
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24    5   7 2
///
ENTRY       C04686                      Compound
NAME        (13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate;
            Prostaglandin C1
FORMULA     C20H32O4
MASS        336.2301
REMARK
REACTION    R04565
ENZYME      5.3.3.9
DBLINKS     CAS: 35687-86-6
            PubChem: 7267
            ChEBI: 15546
            LIPIDMAPS: LMFA03010160
            3DMET: B01775
            NIKKAJI: J39.535H
ATOM        24
            1   C1y C    21.9140  -15.0896
            2   C2y C    21.8848  -16.4924
            3   C5x C    20.5873  -14.6279
            4   C1b C    23.1239  -14.3882
            5   C2x C    20.5405  -16.9016
            6   C2b C    23.0947  -17.1881
            7   C1x C    19.7455  -15.7559
            8   O5x O    20.1781  -13.2953
            9   C1b C    24.3280  -15.0839
            10  C2b C    24.3104  -16.4924
            11  C1b C    25.5437  -14.3882
            12  C1c C    25.5203  -17.1821
            13  C1b C    26.7536  -15.0839
            14  C1b C    26.7302  -16.4807
            15  O1a O    25.4385  -18.6083
            16  C1b C    27.9635  -14.3882
            17  C1b C    27.9401  -17.1821
            18  C1b C    29.1792  -15.0839
            19  C1b C    29.1560  -16.4807
            20  C6a C    30.3834  -14.3882
            21  C1b C    30.3657  -17.1821
            22  O6a O    31.5990  -15.0839
            23  O6a O    30.3834  -12.9854
            24  C1a C    31.5757  -16.4807
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24    5   7 1
///
ENTRY       C04687                      Compound
NAME        (1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate
FORMULA     C7H12O4
MASS        160.0736
REACTION    R05315
ENZYME      1.1.1.166
DBLINKS     PubChem: 7268
            ChEBI: 15566
            NIKKAJI: J2.752.931C
ATOM        11
            1   C1y C    30.5057  -20.3828
            2   C1x C    31.7296  -21.0813
            3   C1x C    29.3009  -21.0813
            4   C6a C    30.5057  -18.9858
            5   C1y C    31.7296  -22.4911
            6   C1x C    29.3009  -22.4911
            7   O6a O    31.7105  -18.2938
            8   O6a O    29.2946  -18.3001
            9   C1y C    30.5057  -23.2025
            10  O1a O    32.9409  -23.1832
            11  O1a O    30.5057  -24.5931
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1 #Up
            11    6   9 1
///
ENTRY       C04688                      Compound
NAME        (3R)-3-Hydroxytetradecanoyl-[acyl-carrier protein];
            (R)-3-Hydroxytetradecanoyl-[acyl-carrier protein];
            beta-Hydroxymyristyl-[acyl-carrier protein];
            HMA
FORMULA     C14H27O2SR
REACTION    R04550 R04566 R04567 R04568
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.100       2.3.1.85        2.3.1.86        2.3.1.129
            2.3.1.-         4.2.1.61
DBLINKS     PubChem: 7269
ATOM        18
            1   C1c C    37.7147  -20.6676
            2   C1b C    36.5026  -21.3727
            3   C1b C    38.9270  -21.3612
            4   O1a O    37.7031  -19.2631
            5   C1b C    35.3019  -20.6676
            6   C5a C    40.1392  -20.6559
            7   C1b C    34.0898  -21.3727
            8   S2a S    41.3515  -21.3553
            9   O5a O    40.1218  -19.2572
            10  C1b C    32.8777  -20.6792
            11  R   R    42.7443  -21.3553
            12  C1b C    31.6654  -21.3786
            13  C1b C    30.4532  -20.6792
            14  C1b C    29.2352  -21.3727
            15  C1b C    28.0230  -20.6676
            16  C1b C    26.8051  -21.3612
            17  C1b C    25.5870  -20.6559
            18  C1a C    24.3747  -21.3553
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
///
ENTRY       C04690                      Compound
NAME        2-(Hydroxymethyl)-3-(acetamidomethylene)succinate;
            2-(Acetamidomethylene)-3-(hydroxymethyl)succinate
FORMULA     C8H11NO6
MASS        217.0586
REACTION    R04397 R04570
PATHWAY     ko00750  Vitamin B6 metabolism
ENZYME      1.14.12.5       3.5.1.66
DBLINKS     PubChem: 7270
            ChEBI: 16216
            3DMET: B04952
            NIKKAJI: J2.752.935F
ATOM        15
            1   C2c C    -0.1414    0.3034
            2   C1c C     0.5724    0.7138
            3   C2b C    -0.1414   -0.5241
            4   C6a C    -0.8552    0.7138
            5   C6a C     1.2897    0.3034
            6   C1b C     0.5724    1.5379
            7   N1b N    -0.8586   -0.9276
            8   O6a O    -0.8517    1.5379
            9   O6a O    -1.5724    0.2931
            10  O6a O     1.2897   -0.5241
            11  O6a O     2.0000    0.7172
            12  O1a O     1.2897    1.9517
            13  C5a C    -0.8621   -1.7552
            14  C1a C    -1.5793   -2.1655
            15  O5a O    -0.1517   -2.1655
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   13  14 1
            14   13  15 2
///
ENTRY       C04691                      Compound
NAME        2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate;
            3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate;
            3-Deoxy-arabino-heptulonate 7-phosphate;
            3-Deoxy-D-arabino-heptulosonic acid 7-phosphate;
            DAHP;
            2-Dahp
FORMULA     C7H13O10P
MASS        288.0246
REACTION    R01826 R03083
PATHWAY     ko00400  Phenylalanine, tyrosine and tryptophan biosynthesis
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.54        4.2.3.4
DBLINKS     CAS: 2627-73-8
            PubChem: 7271
            ChEBI: 18150
            KNApSAcK: C00007497
            3DMET: B01776
            NIKKAJI: J1.124.411D
ATOM        18
            1   C1c C     6.3717   -8.8918
            2   C1c C     7.0866   -9.3052
            3   C1c C     5.6526   -9.3052
            4   O1a O     6.3717   -8.0643
            5   C1b C     7.8092   -8.8918
            6   O1a O     7.0866  -10.1326
            7   C1b C     4.9342   -8.8918
            8   O1a O     5.6526  -10.1326
            9   O2b O     8.5241   -9.3052
            10  P1b P     9.3557   -9.3017
            11  O1c O    10.1866   -9.3017
            12  O1c O     9.3557   -8.4708
            13  O1c O     9.3557  -10.1292
            14  C5a C     4.2167   -9.3042
            15  C6a C     3.5042   -8.8917
            16  O6a O     2.7875   -9.3042
            17  O5a O     4.2125  -10.1292
            18  O6a O     3.5000   -8.0625
BOND        17
            1     2   6 1 #Up
            2     3   7 1
            3     3   8 1 #Down
            4     5   9 1
            5     9  10 1
            6    10  11 1
            7    10  12 1
            8    10  13 2
            9     7  14 1
            10    1   2 1
            11   14  15 1
            12    1   3 1
            13   15  16 1
            14    1   4 1 #Down
            15   14  17 2
            16    2   5 1
            17   15  18 2
///
ENTRY       C04692                      Compound
NAME        Peptide 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine;
            2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine;
            EF-2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine;
            Elongation factor 2
            2-[3-carboxy-3-(methylammonio)propyl]-L-histidine
FORMULA     C12H17N5O4R2
COMMENT     precursor of Diphthamide [CPD:C02872]
            modified histidine residue of elongation factor 2(EF-2)
REACTION    R04481 R08468
ENZYME      2.1.1.98
DBLINKS     PubChem: 7272
            ChEBI: 16475
ATOM        23
            1   C8y C    26.0461  -20.6411
            2   C1b C    24.8545  -19.9575
            3   C8x C    26.0461  -21.8910
            4   N5x N    28.2189  -20.6411
            5   C1c C    23.6570  -20.6411
            6   N4x N    27.1267  -22.5162
            7   C8y C    28.2189  -21.8910
            8   C5a C    22.4712  -19.9575
            9   N1b N    23.6570  -22.0196
            10  N1b N    21.2737  -20.6411
            11  O5a O    22.4712  -18.5733
            12  C1b C    29.4061  -22.5815
            13  C1b C    30.6088  -21.8817
            14  C1c C    31.8157  -22.5733
            15  C6a C    33.0227  -21.8746
            16  N1b N    31.8188  -23.9709
            17  O6a O    34.2338  -22.5720
            18  O6a O    33.0210  -20.4771
            19  C5a C    22.4299  -22.7279
            20  O5a O    21.2182  -22.0283
            21  R   R    22.4299  -24.1271
            22  R   R    20.0620  -19.9415
            23  C1a C    30.6063  -24.6709
BOND        23
            1     5   8 1
            2     5   9 1 #Down
            3     8  10 1
            4     8  11 2
            5     6   7 1
            6     7  12 1
            7     1   2 1
            8    12  13 1
            9     1   3 2
            10   13  14 1
            11    1   4 1
            12   14  15 1
            13    2   5 1
            14   14  16 1 #Up
            15    3   6 1
            16   15  17 1
            17    4   7 2
            18   15  18 2
            19    9  19 1
            20   19  20 2
            21   19  21 1
            22   10  22 1
            23   16  23 1
///
ENTRY       C04695                      Compound
NAME        5-O-(Indol-3-ylacetyl-myo-inositol) D-galactoside
FORMULA     C22H29NO12
MASS        499.169
REACTION    R04334
ENZYME      2.4.1.156
DBLINKS     PubChem: 7273
            ChEBI: 17391
            NIKKAJI: J2.752.958E
ATOM        35
            1   C8y C    30.8387  -20.1058
            2   C8y C    33.2282  -20.1058
            3   C8y C    30.8387  -18.7325
            4   C8x C    29.6408  -20.8082
            5   C8x C    33.2220  -18.7325
            6   C1b C    34.4072  -20.7831
            7   N4x N    32.0304  -18.0363
            8   C8x C    29.6408  -18.0488
            9   C8x C    28.4555  -20.1058
            10  C7a C    35.5863  -20.0996
            11  C8x C    28.4555  -18.7325
            12  O7a O    36.7716  -20.7707
            13  O6a O    35.5799  -18.7325
            14  C1y C    37.9507  -21.4480
            15  C1y C    39.1360  -20.7707
            16  C1y C    37.9507  -22.8277
            17  C1y C    40.3338  -21.4480
            18  O1a O    39.1296  -19.4035
            19  C1y C    39.1360  -23.5237
            20  O1a O    36.7716  -23.5050
            21  C1y C    40.3338  -22.8277
            22  O1a O    41.6069  -20.9149
            23  O1a O    39.1296  -24.8911
            24  O2a O    41.5129  -23.5050
            25  C1y C    42.7797  -24.1321
            26  C1y C    42.7797  -25.4931
            27  O2x O    43.9714  -23.4548
            28  C1y C    43.9714  -26.1829
            29  O1a O    41.5944  -26.1829
            30  C1y C    45.1505  -24.1321
            31  C1y C    45.1505  -25.4931
            32  O1a O    43.9714  -27.5439
            33  O1a O    46.3358  -26.1768
            34  C1b C    46.3629  -23.4321
            35  O1a O    46.3629  -22.0321
BOND        38
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 2
            13   14  12 1 #Up
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1
            21   17  22 1 #Down
            22   19  23 1 #Down
            23   21  24 1 #Up
            24   25  24 1 #Down
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   28  31 1
            31   28  32 1 #Down
            32   31  33 1 #Down
            33    5   7 1
            34    9  11 1
            35   19  21 1
            36   30  31 1
            37   30  34 1 #Down
            38   34  35 1
///
ENTRY       C04696                      Compound
NAME        7-Methylguanosine 5'-triphospho-5'-polynucleotide
FORMULA     C21H34N5O23P4R2(C5H8O6PR)n
REACTION    R04368
ENZYME      3.6.1.30
DBLINKS     PubChem: 7274
ATOM        68
            1   C1y C    34.4400  -24.6400
            2   C1y C    34.0200  -23.3800
            3   C1y C    35.7700  -24.6400
            4   O2b O    33.5300  -26.3200
            5   O2x O    35.0700  -22.6800
            6   C1b C    33.3900  -22.1200
            7   C1y C    36.1200  -23.4500
            8   O1a O    36.5400  -25.6900
            9   P1b P    33.5300  -27.6500
            10  O2b O    32.0600  -22.1200
            11  R   R    37.3800  -23.0300
            12  O2b O    36.1200  -27.6500
            13  O1c O    33.5300  -28.9100
            14  O1c O    32.2000  -27.6500
            15  P1b P    29.9600  -22.1200
            16  C1b C    37.5200  -27.6500
            17  O2b O    29.9600  -20.7900
            18  O1c O    29.9600  -23.3800
            19  O1c O    28.6300  -22.1200
            20  C1y C    38.4300  -28.9800
            21  C1y C    29.9600  -19.5300
            22  C1y C    38.8500  -30.1700
            23  O2x O    39.4800  -28.2100
            24  C1y C    29.5400  -18.2700
            25  C1y C    31.2900  -19.5300
            26  C1y C    40.1800  -30.1700
            27  O1a O    37.9400  -31.5700
            28  C1y C    40.5300  -28.9800
            29  O2x O    30.5900  -17.5000
            30  C1b C    28.9100  -17.0100
            31  C1y C    31.6400  -18.2700
            32  O1a O    32.0600  -20.5800
            33  O1a O    40.9500  -31.2200
            34  R   R    41.7900  -28.5600
            35  O2b O    27.6500  -17.0100
            36  R   R    32.9000  -17.9200
            37  P1b P    26.2500  -17.0100
            38  O1c O    26.2500  -15.6100
            39  O1c O    26.2500  -18.4100
            40  O2c O    24.8500  -17.0100
            41  P1b P    23.4500  -17.0100
            42  O2c O    22.0500  -17.0100
            43  O1c O    23.4500  -15.6100
            44  O1c O    23.4500  -18.4100
            45  P1b P    20.6500  -17.0100
            46  O2b O    19.2500  -17.0100
            47  O1c O    20.6500  -15.6100
            48  O1c O    20.6500  -18.4100
            49  C1b C    17.9900  -16.3100
            50  C1y C    16.8000  -17.0100
            51  C1y C    14.7000  -17.0100
            52  C1y C    15.1200  -18.2000
            53  O2x O    15.7500  -16.2400
            54  C1y C    16.4500  -18.2000
            55  O1a O    14.4200  -19.3900
            56  O1a O    17.4300  -19.1800
            57  N4y N    13.4400  -15.0500
            58  C8y C    14.7700  -13.2300
            59  C8y C    14.7700  -14.6300
            60  N5x N    15.9600  -15.3300
            61  C8y C    17.2200  -14.6300
            62  N4x N    17.2200  -13.2300
            63  C8y C    15.9600  -12.5300
            64  N5y N    13.4400  -12.8100 #+
            65  C8x C    12.6000  -13.9300
            66  N1a N    18.4100  -15.3300
            67  O5x O    15.9600  -11.1300
            68  C1a C    12.7400  -11.6200
BOND        73
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
            39   35  37 1
            40   37  38 2
            41   37  39 1
            42   37  40 1
            43   40  41 1
            44   41  42 1
            45   41  43 2
            46   41  44 1
            47   42  45 1
            48   45  46 1
            49   45  47 2
            50   45  48 1
            51   46  49 1
            52   50  49 1 #Down
            53   51  52 1
            54   51  53 1
            55   52  54 1
            56   53  50 1
            57   54  50 1
            58   52  55 1 #Up
            59   54  56 1 #Up
            60   51  57 1 #Down
            61   58  59 2
            62   59  60 1
            63   60  61 2
            64   61  62 1
            65   62  63 1
            66   58  63 1
            67   58  64 1
            68   64  65 2
            69   65  57 1
            70   59  57 1
            71   61  66 1
            72   63  67 2
            73   64  68 1
BRACKET     1    31.3600  -22.7500   31.3600  -21.3500
            1    34.5800  -27.1600   34.5800  -28.6300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C04698                      Compound
NAME        Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside
FORMULA     C13H24O10
MASS        340.1369
REMARK      Same as: G10523
REACTION    R04270
ENZYME      3.2.1.63
DBLINKS     PubChem: 7275
            ChEBI: 17512
            NIKKAJI: J2.752.963A
ATOM        23
            1   C1y C     3.7596   -3.0895
            2   C1y C     4.4816   -3.5091
            3   C1a C     3.0386   -3.4918
            4   O2x O     3.7648   -2.2551
            5   C1y C     5.2088   -3.0984
            6   O1a O     4.4750   -4.3348
            7   C1y C     4.4845   -1.8438
            8   C1y C     5.2065   -2.2676
            9   O1a O     5.9226   -3.5116
            10  O2a O     4.4863   -1.0195
            11  O1a O     5.9190   -1.8547
            12  O2a O     4.4897    0.6363
            13  C1y C     3.7747    0.2230
            14  O2x O     3.0605    0.6363
            15  C1y C     3.7747   -0.6107
            16  C1y C     2.3352    0.2230
            17  C1y C     3.0605   -1.0350
            18  C1y C     2.3352   -0.6107
            19  C1b C     1.6203    0.6363
            20  O1a O     3.0639   -1.8617
            21  O1a O     1.6203   -1.0206
            22  O1a O     0.9082    0.2254
            23  C1a C     5.2060    0.2253
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     7  10 1 #Up
            10   13  12 1 #Up
            11   13  14 1
            12   13  15 1
            13   14  16 1
            14   15  17 1
            15   15  10 1 #Down
            16   16  18 1
            17   16  19 1 #Up
            18   17  20 1 #Up
            19   18  21 1 #Up
            20   17  18 1
            21    8  11 1 #Up
            22   19  22 1
            23    7   8 1
            24   12  23 1
///
ENTRY       C04700                      Compound
NAME        UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine
FORMULA     C34H55N7O24P2
MASS        1007.2774
ENZYME      6.3.2.7         6.3.2.10
DBLINKS     PubChem: 7276
            ChEBI: 9837
            3DMET: B04953
            NIKKAJI: J2.753.047H
ATOM        67
            1   C1y C     0.1138    1.9655
            2   C1y C     0.1138    1.2931
            3   O2x O    -0.4724    2.3000
            4   O2b O     0.6897    2.3034
            5   C1y C    -0.4724    0.9517
            6   N1b N     0.6931    0.9586
            7   C1y C    -1.0517    1.9655
            8   P1b P     1.3586    2.3000
            9   C1y C    -1.0517    1.2931
            10  O2a O    -0.4759    0.2828
            11  C5a C     0.6897    0.1310
            12  C1b C    -1.6276    2.3000
            13  O2c O     2.0276    2.3000
            14  O1c O     1.3586    2.9690
            15  O1c O     1.3586    1.6345
            16  O1a O    -1.6310    0.9621
            17  C1c C    -1.0517   -0.0483
            18  C1a C     1.2828   -0.1828
            19  O5a O     0.1276   -0.1828
            20  O1a O    -1.6276    2.9690
            21  P1b P     2.6931    2.3000
            22  C5a C    -1.0414   -0.7345
            23  C1a C    -1.6310    0.2862
            24  O2b O     3.3621    2.3000
            25  O1c O     2.6966    2.9690
            26  O1c O     2.6931    1.6345
            27  N1b N    -1.8379   -1.2414
            28  O5a O    -0.4759   -1.1414
            29  C1b C     3.5034    1.6483
            30  C1c C    -2.3862   -0.8828
            31  C1y C     4.1414    1.4448
            32  C5a C    -2.9241   -1.2931
            33  C1a C    -2.3759   -0.2828
            34  O2x O     4.6724    1.8310
            35  C1y C     4.3552    0.8069
            36  N1b N    -2.9345   -2.1552
            37  O5a O    -3.4793   -0.9241
            38  C1y C     5.2207    1.4310
            39  C1y C     5.0241    0.8069
            40  O1a O     3.9655    0.2655
            41  C1c C    -3.7414   -2.6414
            42  N4y N     5.7414    2.5172
            43  O1a O     5.4172    0.2655
            44  C5a C    -3.7379   -3.2828
            45  C1b C    -4.3103   -2.2759
            46  C8y C     5.1690    2.8586
            47  C8x C     6.3310    2.8586
            48  N1b N    -3.1483   -3.6793
            49  O5a O    -4.3483   -3.5276
            50  C1b C    -4.2966   -1.6621
            51  N4x N     5.1690    3.5345
            52  O5x O     4.5862    2.5310
            53  C8x C     6.3310    3.5345
            54  C1c C    -3.1517   -4.5310
            55  C6a C    -4.9310   -1.4655
            56  C8y C     5.7448    3.8690
            57  C1b C    -3.7724   -4.7621
            58  C6a C    -2.5966   -4.9034
            59  O6a O    -5.0690   -0.8207
            60  O6a O    -5.4345   -1.9138
            61  O5x O     5.7448    4.5345
            62  C1b C    -4.3276   -4.3828
            63  O6a O    -1.9759   -4.6621
            64  O6a O    -2.7621   -5.5379
            65  C1b C    -4.8690   -4.7759
            66  C1b C    -5.4103   -4.4103
            67  N1a N    -5.9448   -4.7966
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  27 1 #Down
            30   31  29 1 #Up
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Down
            40   41  36 1 #Up
            41   38  42 1 #Up
            42   39  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   44  49 2
            49   45  50 1
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   54  48 1 #Down
            54   50  55 1
            55   51  56 1
            56   54  57 1
            57   54  58 1
            58   55  59 1
            59   55  60 2
            60   56  61 2
            61   57  62 1
            62   58  63 1
            63   58  64 2
            64   62  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   38  39 1
            69   53  56 1
///
ENTRY       C04702                      Compound
NAME        UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala);
            UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-
            alanine;
            UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine
FORMULA     C40H65N9O26P2
MASS        1149.3516
REACTION    R04573 R04611 R04613 R05629
PATHWAY     ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.2.10        2.7.8.13        3.4.17.8        6.3.2.10
DBLINKS     PubChem: 7277
            ChEBI: 16574
            3DMET: B04954
            NIKKAJI: J2.755.974C J956.512D
ATOM        77
            1   C1y C    38.6793  -18.4409
            2   C1y C    38.6793  -19.8389
            3   O2x O    37.4911  -17.7419
            4   O2b O    39.8676  -17.7419
            5   C1y C    37.4911  -20.5379
            6   N1b N    39.8676  -20.5379
            7   C1y C    36.3028  -18.4409
            8   P1b P    41.2656  -17.7419
            9   C1y C    36.3028  -19.8389
            10  O2a O    37.4911  -21.9358
            11  C5a C    39.8676  -21.9358
            12  C1b C    35.0446  -17.7419
            13  O2c O    42.6635  -17.7419
            14  O1c O    41.2656  -16.3440
            15  O1c O    41.2656  -19.1399
            16  O1a O    35.0446  -20.5379
            17  C1c C    36.2329  -22.6348
            18  C1a C    38.7492  -22.7746
            19  O5a O    41.1258  -22.6348
            20  O1a O    35.0446  -16.3440
            21  P1b P    44.0615  -17.7419
            22  C5a C    36.2329  -24.0328
            23  C1a C    35.0446  -21.9358
            24  O2b O    45.4595  -17.7419
            25  O1c O    44.0615  -16.3440
            26  O1c O    44.0615  -19.1399
            27  N1b N    35.0446  -24.7318
            28  O5a O    37.4911  -24.7318
            29  C1b C    45.8090  -19.0700
            30  C1c C    33.8564  -23.9629
            31  C1y C    47.0671  -19.7690
            32  C5a C    32.6681  -24.6619
            33  C1a C    33.8564  -22.6348
            34  O2x O    48.1855  -18.9302
            35  C1y C    47.4865  -21.0971
            36  N1b N    31.4099  -23.9629
            37  O5a O    32.5982  -26.0598
            38  C1y C    49.3039  -19.7690
            39  C1y C    48.8845  -21.0971
            40  O1a O    46.7875  -22.2853
            41  C1c C    30.2217  -24.6619
            42  N4y N    50.6319  -18.8603
            43  O1a O    49.5136  -22.2853
            44  C1b C    29.0334  -23.9629
            45  C6a C    30.2217  -26.0598
            46  C8y C    51.8901  -18.0914
            47  C8x C    49.4437  -18.0914
            48  C1b C    27.7752  -24.6619
            49  O6a O    28.9635  -26.7588
            50  O6a O    31.4099  -26.7588
            51  N4x N    51.8901  -16.7634
            52  O5x O    53.0784  -18.7904
            53  C8x C    49.4437  -16.7634
            54  C5a C    26.5870  -23.9629
            55  C8y C    50.6319  -15.9945
            56  N1b N    25.3987  -24.6619
            57  O5a O    26.5870  -22.5649
            58  O5x O    50.6319  -14.5965
            59  C1c C    24.1405  -25.3608
            60  C1b C    22.9522  -24.6619
            61  C5a C    24.1405  -26.7588
            62  C1b C    23.3017  -23.3338
            63  N1b N    25.3288  -27.4578
            64  O5a O    22.9522  -27.4578
            65  C1b C    22.3232  -22.3552
            66  C1b C    22.6727  -20.9573
            67  N1a N    21.6941  -19.9787
            68  C1a C    24.1405  -29.5547
            69  C1c C    25.3288  -28.8558
            70  C5a C    26.5870  -29.5547
            71  N1b N    27.7752  -28.8558
            72  C1c C    28.9635  -29.5547
            73  C6a C    30.2217  -28.8558
            74  O6a O    31.4099  -29.5547
            75  O5a O    26.5870  -30.9527
            76  C1a C    28.9635  -30.9527
            77  O6a O    30.2217  -27.4578
BOND        79
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  27 1 #Down
            30   31  29 1 #Up
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Down
            40   41  36 1 #Up
            41   38  42 1 #Up
            42   39  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   45  49 1
            49   45  50 2
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   48  54 1
            54   51  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 2
            58   59  56 1 #Down
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   61  63 1
            63   61  64 2
            64   62  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   38  39 1
            69   53  55 1
            70   68  69 1
            71   69  70 1
            72   70  71 1
            73   72  71 1 #Up
            74   72  73 1
            75   73  74 1
            76   69  63 1 #Up
            77   70  75 2
            78   72  76 1
            79   73  77 2
///
ENTRY       C04703                      Compound
NAME        alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate;
            1-O-alpha-D-Galactosyl-sn-glycerol 3-phosphate
FORMULA     C9H19O11P
MASS        334.0665
REACTION    R00854
ENZYME      2.4.1.96
DBLINKS     PubChem: 7278
            ChEBI: 17954
            NIKKAJI: J2.753.048F
ATOM        21
            1   C1y C    24.9584  -20.6484
            2   O2x O    23.7323  -19.9488
            3   C1y C    24.9584  -22.0609
            4   O2a O    26.1654  -19.9423
            5   C1y C    22.5254  -20.6484
            6   C1y C    23.7323  -22.7734
            7   O1a O    26.1719  -22.7542
            8   C1b C    26.8587  -21.1557
            9   C1y C    22.5254  -22.0609
            10  C1b C    21.3185  -19.9488
            11  O1a O    23.7323  -24.1728
            12  C1c C    28.2583  -21.1621
            13  O1a O    21.3120  -22.7542
            14  O1a O    21.3185  -18.5557
            15  C1b C    28.9516  -22.3690
            16  O1a O    28.9580  -19.9488
            17  O2b O    30.3511  -22.3753
            18  P1b P    31.7442  -22.3690
            19  O1c O    33.1372  -22.3690
            20  O1c O    31.7377  -20.9759
            21  O1c O    31.7377  -23.7685
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    6   9 1
///
ENTRY       C04706                      Compound
NAME        cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide;
            cis-2-Chlorodienelactone
FORMULA     C6H3ClO4
MASS        173.972
REACTION    R04576 R05511
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      3.1.1.45        5.2.1.10
DBLINKS     CAS: 115793-61-8
            PubChem: 7279
            ChEBI: 16211
            3DMET: B00743
            NIKKAJI: J2.368.889A
ATOM        11
            1   C2y C    22.4000  -19.6000
            2   C7x C    21.9800  -18.2700
            3   C2x C    23.8000  -19.6000
            4   X   Cl   21.5600  -20.7900
            5   O7x O    23.1000  -17.5000
            6   O6a O    20.6500  -17.8500
            7   C2y C    24.2200  -18.2700
            8   C2b C    25.5500  -17.8500
            9   C6a C    26.6000  -18.7600
            10  O6a O    27.9300  -18.3400
            11  O6a O    26.3200  -20.1600
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    5   7 1
///
ENTRY       C04707                      Compound
NAME        (5Z,13E)-11alpha-Hydroxy-9,15-dioxoprost-13-enoate;
            (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprosta-13-enoate
FORMULA     C20H30O5
MASS        350.2093
REACTION    R02580 R04556 R04557
ENZYME      1.1.1.141       1.3.1.48
DBLINKS     PubChem: 7280
            ChEBI: 15547
            NIKKAJI: J346.055J
ATOM        25
            1   C1y C    14.2807  -16.9282
            2   C1y C    14.2807  -18.3306
            3   C5x C    12.9428  -16.4973
            4   C1b C    15.4837  -16.2272
            5   C1y C    12.9428  -18.7615
            6   C2b C    15.4900  -19.0316
            7   C1x C    12.1259  -17.6423
            8   O5x O    12.4990  -15.1723
            9   C2b C    16.6994  -16.9219
            10  O1a O    12.5119  -20.0931
            11  C2b C    16.7057  -18.3306
            12  C2b C    18.1016  -16.9219
            13  C5a C    17.9151  -19.0316
            14  C1b C    19.3173  -16.2272
            15  C1b C    19.1244  -18.3306
            16  O5a O    17.9151  -20.4275
            17  C1b C    20.5266  -16.9219
            18  C1b C    20.3401  -19.0316
            19  C1b C    21.7294  -16.2207
            20  C1b C    21.5494  -18.3306
            21  C6a C    21.6788  -14.7992
            22  C1b C    22.7651  -19.0316
            23  O6a O    20.4824  -14.0723
            24  O6a O    22.9074  -14.1301
            25  C1a C    23.9745  -18.3306
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C04708                      Compound
NAME        1-(beta-D-Galactosyl)-2-(2-hydroxyacyl)sphingosine
FORMULA     C26H48NO9R
REACTION    R04322
ENZYME      2.4.1.45
DBLINKS     PubChem: 7281
ATOM        37
            1   C1y C    -2.9655    0.0172
            2   O2x O    -3.5000    0.3241
            3   O2a O    -2.3172    0.3241
            4   C1y C    -2.9655   -0.6000
            5   C1y C    -4.0276    0.0172
            6   C1b C    -1.7897    0.6310
            7   C1y C    -3.5000   -0.9103
            8   O1a O    -2.4586   -0.9759
            9   C1y C    -4.0276   -0.6000
            10  C1b C    -4.5586    0.3241
            11  C1c C    -1.2621    0.3276
            12  O1a O    -3.5034   -1.5207
            13  O1a O    -4.5586   -0.9000
            14  O1a O    -5.0862    0.0172
            15  C1c C    -0.7310    0.6310
            16  N1b N    -1.2621   -0.2828
            17  C2b C    -0.2034    0.3276
            18  O1a O    -0.7310    1.2414
            19  C5a C    -0.7345   -0.5931
            20  C2b C     0.3241    0.6310
            21  C1c C    -0.7414   -1.2000
            22  O5a O    -0.2069   -0.2897
            23  C1b C     0.8552    0.3276
            24  O1a O    -0.2138   -1.5103
            25  R   R    -1.2724   -1.5035
            26  C1b C     1.3828    0.6310
            27  C1b C     1.9103    0.3276
            28  C1b C     2.4379    0.6310
            29  C1b C     2.9655    0.3276
            30  C1b C     3.4931    0.6310
            31  C1b C     4.0207    0.3276
            32  C1b C     4.5517    0.6310
            33  C1b C     5.0793    0.3276
            34  C1b C     5.6069    0.6310
            35  C1b C     6.1345    0.3276
            36  C1b C     6.6621    0.6310
            37  C1a C     7.1897    0.3276
BOND        37
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1 #Up
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37    7   9 1
///
ENTRY       C04709                      Compound
NAME        3'-Deoxydihydrostreptomycin 3'alpha,6-bisphosphate
FORMULA     C21H43N7O17P2
MASS        727.2191
DBLINKS     PubChem: 7282
            ChEBI: 27553
            NIKKAJI: J2.753.083D
ATOM        47
            1   C1y C    29.9619  -21.1863
            2   C1y C    30.3702  -19.9372
            3   C1y C    28.6523  -21.1863
            4   O2a O    31.6375  -22.2857
            5   O2a O    31.9019  -18.5797
            6   O2x O    29.3012  -19.1744
            7   C1y C    28.2561  -19.9372
            8   C1b C    27.3492  -21.9132
            9   C1y C    30.5564  -24.3577
            10  C1y C    31.8718  -16.9579
            11  C1a C    27.0127  -19.5287
            12  O2b O    26.2258  -21.2464
            13  C1y C    30.5564  -25.6790
            14  O2x O    29.4091  -23.7032
            15  C1y C    30.7425  -16.2913
            16  C1y C    33.0190  -16.2913
            17  C1y C    29.4091  -26.3458
            18  C1y C    28.2800  -24.3577
            19  C1y C    30.7425  -14.9699
            20  N1b N    28.9168  -17.1080
            21  C1y C    33.0190  -14.9699
            22  O1a O    34.1482  -16.9400
            23  C1y C    28.2800  -25.6790
            24  O1a O    29.4091  -27.6552
            25  C1b C    27.1509  -23.7032
            26  C1y C    31.8718  -14.3151
            27  O1a O    29.8283  -14.2389
            28  C2c C    27.7875  -16.4534
            29  O2b O    34.1482  -14.3092
            30  O1a O    27.1447  -26.3279
            31  O1a O    26.0156  -24.3577
            32  N1b N    31.8658  -13.0058
            33  N1a N    26.6524  -17.1020
            34  N2a N    27.7935  -15.1442
            35  C2c C    30.7367  -12.3571
            36  N2a N    30.7306  -11.0538
            37  N1a N    29.6074  -13.0118
            38  N1b N    31.7607  -26.3721
            39  C1a C    32.9673  -25.6729
            40  P1b P    35.5450  -14.3092
            41  O1c O    36.9419  -14.3092
            42  O1c O    35.5450  -15.7061
            43  O1c O    35.5450  -12.9124
            44  P1b P    24.8258  -21.2464
            45  O1c O    23.4258  -21.2464
            46  O1c O    24.8258  -19.8464
            47  O1c O    24.8258  -22.6464
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9    10   5 1 #Down
            10    7  11 1 #Down
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 1 #Down
            27   20  28 1
            28   21  29 1 #Down
            29   23  30 1 #Up
            30   25  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 2
            34   32  35 1
            35   35  36 2
            36   35  37 1
            37    6   7 1
            38   18  23 1
            39   21  26 1
            40   13  38 1 #Up
            41   38  39 1
            42   29  40 1
            43   40  41 1
            44   40  42 1
            45   40  43 2
            46   12  44 1
            47   44  45 1
            48   44  46 2
            49   44  47 1
///
ENTRY       C04711                      Compound
NAME        5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene
FORMULA     C14H12O3S2
MASS        292.0228
REACTION    R04525
ENZYME      3.1.1.66
DBLINKS     PubChem: 7283
            ChEBI: 17229
            NIKKAJI: J410.281I
ATOM        19
            1   C8y C    21.2664  -18.2328
            2   C8y C    22.5704  -18.2328
            3   S2x S    20.1366  -17.5777
            4   C8x C    21.2664  -19.5368
            5   C8x C    22.5704  -19.5368
            6   S2x S    23.6940  -17.5777
            7   C8y C    19.0130  -18.2269
            8   C8x C    19.0130  -19.5368
            9   C8x C    24.8238  -19.5368
            10  C8x C    24.8238  -18.2328
            11  C3b C    17.8833  -17.5718
            12  C3b C    16.7537  -16.9168
            13  C1c C    15.6179  -16.2558
            14  C1b C    14.4942  -16.9108
            15  O1a O    15.6179  -14.9518
            16  O7a O    13.3586  -16.2619
            17  C7a C    12.2288  -16.9108
            18  C1a C    12.2349  -18.2208
            19  O6a O    11.0991  -16.2558
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 3
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    7   8 2
            20    9  10 2
///
ENTRY       C04712                      Compound
NAME        (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate
FORMULA     C16H18N2O9S
MASS        414.0733
REACTION    R03063 R07400 R07401
PATHWAY     ko00311  Penicillin and cephalosporin biosynthesis
ENZYME      1.4.3.3         2.6.1.74
DBLINKS     PubChem: 7284
            ChEBI: 15838
            3DMET: B01777
            NIKKAJI: J431.585E
ATOM        28
            1   N1y N    26.8878  -23.8219
            2   C1y C    26.8878  -22.4537
            3   C2y C    28.0697  -24.5379
            4   C5x C    25.5139  -23.8219
            5   C1y C    25.5139  -22.4537
            6   S2x S    28.0697  -21.7667
            7   C2y C    29.2690  -23.8336
            8   C6a C    28.0580  -25.9119
            9   O5x O    24.5418  -24.7883
            10  N1b N    23.3773  -21.8775
            11  C1x C    29.2690  -22.4537
            12  C1b C    30.4566  -24.5205
            13  O6a O    26.8645  -26.5756
            14  O6a O    29.2398  -26.5931
            15  C5a C    22.1955  -21.1963
            16  O7a O    31.6501  -23.8277
            17  C1b C    21.0079  -21.8775
            18  O5a O    22.1955  -19.8223
            19  C7a C    32.8378  -24.5205
            20  C1b C    19.8202  -21.1963
            21  C1a C    34.0137  -23.8277
            22  O6a O    32.8435  -25.8886
            23  C1b C    18.6384  -21.8775
            24  C5a C    17.4508  -21.1963
            25  C6a C    16.2574  -21.8775
            26  O5a O    17.4508  -19.8223
            27  O6a O    15.0756  -21.1905
            28  O6a O    16.2631  -23.2514
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 1
            27   25  28 2
            28    4   5 1
            29    7  11 1
///
ENTRY       C04713                      Compound
NAME        N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate;
            N6-(Dimethylallyl)adenosine 5'-phosphate;
            Isopentenyl-AMP
FORMULA     C15H22N5O7P
MASS        415.1257
REACTION    R04038 R08055 R08062 R08069
PATHWAY     ko00908  Zeatin biosynthesis
ENZYME      2.5.1.27
DBLINKS     PubChem: 7285
            ChEBI: 15819
            KNApSAcK: C00007239
            3DMET: B01778
            NIKKAJI: J394.925G
ATOM        28
            1   N4y N     1.8621   -0.1345
            2   C8y C     1.1414    0.0931
            3   C1y C     1.4724   -1.2000
            4   C8x C     2.3034    0.4690
            5   C8y C     1.1414    0.8517
            6   N5x N     0.4862   -0.2897
            7   O2x O     0.8517   -0.7517
            8   C1y C     1.2448   -1.9069
            9   N5x N     1.8655    1.0862
            10  C8y C     0.4862    1.2276
            11  C8x C    -0.1655    0.0931
            12  C1y C     0.2448   -1.1897
            13  C1y C     0.4828   -1.9069
            14  O1a O     1.6897   -2.5103
            15  N5x N    -0.1655    0.8517
            16  N1b N     0.4828    1.9724
            17  C1b C    -0.5034   -0.5517
            18  O1a O     0.0517   -2.5172
            19  C1b C    -0.1655    2.3483
            20  O2b O    -1.0414   -1.0828
            21  C2b C    -0.8172    1.9724
            22  P1b P    -1.7897   -1.0828
            23  C2c C    -1.4655    2.3483
            24  O1c O    -2.5345   -1.0828
            25  O1c O    -1.7931   -1.8310
            26  O1c O    -1.7897   -0.3310
            27  C1a C    -2.1138    1.9724
            28  C1a C    -1.4655    3.0966
BOND        30
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   23  28 1
            28    5   9 1
            29   11  15 1
            30   12  13 1
///
ENTRY       C04714                      Compound
NAME        alpha-D-Galactosyl-beta-D-galactosyldiacylglycerol;
            1,3-Diacyl-2-O-(alpha-D-galactosyl(1->4)-O-beta-D-galactosyl)-sn-
            glycerol
FORMULA     C17H26O15R2
REMARK
DBLINKS     PubChem: 7286
ATOM        34
            1   C1y C    -0.7103    0.2172
            2   C1y C    -0.7103    1.0517
            3   O2a O    -1.4276   -0.1931
            4   C1y C     0.0069   -0.2034
            5   O2x O     0.0069    1.4621
            6   C1b C    -1.4276    1.4621
            7   C1y C    -2.1414   -0.6069
            8   C1y C     0.7276    0.2172
            9   O1a O     0.0034   -1.0276
            10  C1y C     0.7276    1.0517
            11  O1a O    -1.4276    2.2897
            12  O2x O    -2.8655   -0.1966
            13  C1y C    -2.1414   -1.4414
            14  O1a O     1.3690   -0.2345
            15  O2a O     1.4414    1.4690
            16  C1y C    -3.5828   -0.6069
            17  C1y C    -2.8655   -1.8621
            18  O1a O    -1.5621   -1.7931
            19  C1c C     2.1586    1.0586
            20  C1y C    -3.5828   -1.4414
            21  C1b C    -4.2931   -0.1966
            22  O1a O    -2.8448   -2.8483
            23  C1b C     2.8690    1.4724
            24  C1b C     2.1621    0.2276
            25  O1a O    -4.2966   -1.8517
            26  O1a O    -4.2931    0.6310
            27  O7a O     3.5862    1.0621
            28  O7a O     2.8724   -0.1759
            29  C7a C     4.2966    1.4759
            30  C7a C     2.8759   -1.0035
            31  O6a O     4.2931    2.3000
            32  R   R     5.0138    1.0621
            33  O6a O     3.5931   -1.4103
            34  R   R     2.1621   -1.4138
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 2
            31   29  32 1
            32   30  33 2
            33   30  34 1
            34    8  10 1
            35   17  20 1
///
ENTRY       C04715                      Compound
NAME        (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol;
            Nuatigenin
FORMULA     C27H42O4
MASS        430.3083
REMARK
REACTION    R04577
ENZYME      2.4.1.192
DBLINKS     CAS: 6811-35-4
            PubChem: 7287
            ChEBI: 15574
            KNApSAcK: C00003581
            NIKKAJI: J14.285I
ATOM        31
            1   C1a C     7.9387   -4.0173
            2   C1z C     8.3438   -4.7166
            3   C1b C     8.7439   -4.0173
            4   O1a O     9.4531   -3.6037
            5   O2x O     7.6443   -5.1208
            6   C1z C     7.6443   -5.9249
            7   C1x C     9.0392   -5.9249
            8   C1x C     9.0392   -5.1208
            9   C1y C     6.3059   -5.9283
            10  O2x O     7.6450   -6.7075
            11  C1y C     6.3025   -6.7041
            12  C1a C     5.7564   -5.3753
            13  C1y C     6.9789   -7.0992
            14  C1z C     5.6295   -7.0820
            15  C1x C     6.9582   -7.8715
            16  C1y C     5.6192   -7.8542
            17  C1x C     4.9634   -6.6869
            18  C1a C     5.6261   -6.3063
            19  C1y C     4.9496   -8.2390
            20  C1x C     4.2870   -7.0717
            21  C1y C     4.2835   -7.8473
            22  C1x C     4.9496   -9.0148
            23  C1z C     3.6071   -8.2287
            24  C2x C     4.2732   -9.3995
            25  C2y C     3.6037   -9.0079
            26  C1x C     2.9341   -7.8439
            27  C1a C     3.6002   -7.4564
            28  C1x C     2.9341   -9.3960
            29  C1x C     2.2576   -8.2287
            30  C1y C     2.2576   -9.0079
            31  O1a O     1.5847   -9.3960
BOND        36
            1     2   1 1 #Up
            2     2   3 1 #Down
            3     3   4 1
            4     6   5 1 #Down
            5     7   8 1
            6     8   2 1
            7     6   9 1
            8     6  10 1
            9     9  11 1
            10    9  12 1 #Down
            11   10  13 1
            12   11  14 1
            13   13  15 1
            14   14  16 1
            15   14  17 1
            16   14  18 1 #Up
            17   16  19 1
            18   17  20 1
            19   19  21 1
            20   19  22 1
            21   21  23 1
            22   22  24 1
            23   23  25 1
            24   23  26 1
            25   23  27 1 #Up
            26   25  28 1
            27   26  29 1
            28   28  30 1
            29   30  31 1 #Up
            30   11  13 1
            31   15  16 1
            32   20  21 1
            33   24  25 2
            34   29  30 1
            35    2   5 1
            36    6   7 1 #Up
///
ENTRY       C04717                      Compound
NAME        (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid;
            (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoate;
            13(S)-HPODE;
            13S-Hydroperoxy-9Z,11E-octadecadienoic acid
FORMULA     C18H32O4
MASS        312.2301
REMARK
REACTION    R03626
PATHWAY     ko00591  Linoleic acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.13.11.12      1.13.11.33
DBLINKS     CAS: 33964-75-9
            PubChem: 7289
            ChEBI: 15655
            LipidBank: DFA8002
            KNApSAcK: C00000394
            PDB-CCD: 13S
            3DMET: B01779
            NIKKAJI: J293.198B
ATOM        22
            1   O6a O    11.1427  -16.1381
            2   C6a C    12.3556  -15.4384
            3   C1b C    13.5683  -16.1381
            4   C1b C    14.7811  -15.4384
            5   C1b C    15.9939  -16.1381
            6   C1b C    17.2065  -15.4384
            7   C1b C    18.4193  -16.1381
            8   C1b C    19.6321  -15.4384
            9   C1b C    20.8449  -16.1381
            10  C2b C    22.0576  -15.4384
            11  O6a O    12.3556  -14.0390
            12  C2b C    23.4570  -15.4384
            13  C2b C    24.6698  -16.1381
            14  C2b C    25.8826  -15.4384
            15  C1c C    27.0953  -16.1381
            16  C1b C    28.3081  -15.4384
            17  C1b C    29.5209  -16.1381
            18  C1b C    30.7325  -15.4380
            19  C1b C    31.9457  -16.1379
            20  C1a C    33.1578  -15.4375
            21  O2a O    27.0953  -17.5374
            22  O1a O    28.3081  -18.2371
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11   10  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   15  21 1 #Down
            21   21  22 1
///
ENTRY       C04718                      Compound
NAME        1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one
FORMULA     C10H16O3
MASS        184.1099
REACTION    R02995 R04578
PATHWAY     ko00902  Monoterpenoid biosynthesis
ENZYME      1.14.13.51
DBLINKS     PubChem: 7290
            ChEBI: 29064
            3DMET: B04955
            NIKKAJI: J2.376.607H
ATOM        13
            1   C1z C     5.3538  -13.5340
            2   O2x O     6.1769  -13.7286
            3   O7x O     4.6764  -14.0330
            4   C1x C     5.1704  -14.2303
            5   C1a C     5.3392  -12.6551
            6   C1z C     6.5392  -14.4651
            7   C7x C     4.6729  -14.8604
            8   C1x C     5.5447  -14.9238
            9   C1y C     6.1657  -15.2041
            10  C1a C     7.3929  -14.4695
            11  C1a C     7.2166  -15.1059
            12  C1x C     5.3323  -15.3740
            13  O6a O     3.8987  -15.2068
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13    8   9 1
            14    9  12 1
///
ENTRY       C04719                      Compound
NAME        1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone
FORMULA     C20H18O9
MASS        402.0951
REACTION    R03573
ENZYME      2.4.1.103
DBLINKS     PubChem: 7291
            ChEBI: 17770
            NIKKAJI: J60.446A
ATOM        29
            1   C8y C    25.3539  -22.0790
            2   C8y C    25.3602  -23.4975
            3   C5x C    24.1272  -21.3699
            4   C8y C    26.5807  -21.3507
            5   C5x C    24.1337  -24.2003
            6   C8x C    26.6061  -24.2003
            7   C8y C    22.9069  -22.0855
            8   O5x O    24.1209  -20.0536
            9   C8y C    27.8265  -22.0535
            10  O1a O    26.5297  -20.0345
            11  C8y C    22.9069  -23.4911
            12  O5x O    24.1337  -25.5868
            13  C8x C    27.8456  -23.4847
            14  C8x C    21.6866  -21.3890
            15  O2a O    29.0212  -21.3443
            16  C8x C    21.6866  -24.2003
            17  C8x C    20.4854  -22.0855
            18  C8x C    20.4854  -23.4911
            19  C1y C    30.2337  -22.0443
            20  O2x O    30.2336  -23.4500
            21  C1y C    31.4461  -24.1500
            22  C1y C    32.6585  -23.4500
            23  C1y C    32.6585  -22.0444
            24  C1y C    31.4461  -21.3444
            25  C1b C    31.4461  -25.5500
            26  O1a O    33.8710  -21.3444
            27  O1a O    31.4461  -19.9444
            28  O1a O    33.8709  -24.1500
            29  O1a O    32.6585  -26.2500
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   14  17 2
            17   16  18 2
            18    7  11 2
            19    9  13 1
            20   17  18 1
            21   19  15 1 #Up
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   21  25 1 #Up
            29   23  26 1 #Up
            30   24  27 1 #Down
            31   22  28 1 #Down
            32   25  29 1
///
ENTRY       C04720                      Compound
NAME        DIMBOA;
            2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one;
            2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one
FORMULA     C9H9NO5
MASS        211.0481
REACTION    R04579
ENZYME      2.4.1.202
DBLINKS     CAS: 15893-52-4
            PubChem: 7292
            ChEBI: 18048
            KNApSAcK: C00026498
            3DMET: B04956
            NIKKAJI: J61.255C
ATOM        15
            1   C8y C    18.6489  -15.8204
            2   C8y C    18.6431  -17.2194
            3   C8x C    17.4367  -15.1152
            4   O2x O    19.8614  -15.1210
            5   N1y N    19.8497  -17.9246
            6   C8x C    17.4367  -17.9188
            7   C8y C    16.2243  -15.8204
            8   C1y C    21.0737  -15.8264
            9   C5x C    21.0679  -17.2310
            10  O1b O    19.8788  -19.4578
            11  C8x C    16.2243  -17.2194
            12  O2a O    15.0061  -15.1152
            13  O1a O    22.2919  -15.1269
            14  O5x O    22.2686  -17.9246
            15  C1a C    13.6420  -15.9430
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   12  15 1
            15    7  11 1
            16    8   9 1
///
ENTRY       C04721                      Compound
NAME        3alpha,12alpha-Dihydroxy-5beta-cholan-24-oylglycine
FORMULA     C26H43NO5
MASS        449.3141
REMARK
DBLINKS     PubChem: 7293
            LIPIDMAPS: LMST05030002
            3DMET: B01780
            NIKKAJI: J14.409F
ATOM        32
            1   C1y C    16.6019  -18.2514
            2   C1y C    15.4159  -18.9397
            3   C1z C    16.6082  -16.8810
            4   C1x C    18.9987  -18.2575
            5   C1y C    14.2362  -18.2635
            6   C1x C    15.4222  -20.3039
            7   C1y C    17.7942  -16.1927
            8   C1y C    15.4099  -16.2050
            9   C1a C    16.5896  -15.2095
            10  C1x C    18.9741  -16.8870
            11  C1z C    13.0623  -18.9520
            12  C1x C    14.2239  -16.8933
            13  C1x C    14.2422  -20.9798
            14  C1c C    17.7512  -14.8223
            15  O1a O    14.4511  -15.5325
            16  C1y C    13.0623  -20.2976
            17  C1x C    11.8886  -18.2821
            18  C1a C    12.7059  -17.6553
            19  C1b C    18.9126  -14.1586
            20  C1a C    16.5959  -14.0063
            21  C1x C    11.8886  -20.9859
            22  C1x C    10.7333  -18.9520
            23  C1b C    20.0680  -14.8285
            24  C1y C    10.7333  -20.2976
            25  C5a C    21.2294  -14.1647
            26  O1a O     9.5719  -20.9613
            27  N1b N    22.5260  -14.9452
            28  O5a O    21.2294  -12.8313
            29  C1b C    24.2406  -14.1034
            30  C6a C    25.2484  -14.9390
            31  O6a O    25.2667  -16.2050
            32  O6a O    26.3668  -14.2693
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14    8  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32    7  10 1
            33    8  12 1
            34   13  16 1
            35   22  24 1
///
ENTRY       C04722                      Compound
NAME        3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate;
            3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oate;
            3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate
FORMULA     C27H46O5
MASS        450.3345
REMARK
REACTION    R03506 R04580 R08733 R08761
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.2.1.40        1.14.13.15      6.2.1.7
DBLINKS     CAS: 547-98-8
            PubChem: 7294
            ChEBI: 18402
            LipidBank: BBA0396
            3DMET: B04957
            NIKKAJI: J40.090D
ATOM        32
            1   C1y C    16.8755  -18.6105
            2   C1y C    18.0812  -17.9108
            3   C1y C    15.6760  -17.9172
            4   C1y C    16.8880  -20.0349
            5   C1z C    18.0873  -16.5178
            6   C1x C    20.4864  -17.9233
            7   C1z C    14.4828  -18.6169
            8   C1x C    15.6635  -16.5303
            9   C1x C    15.6821  -20.6784
            10  O1a O    18.0125  -20.7345
            11  C1y C    19.2932  -15.8243
            12  C1y C    16.8692  -15.8243
            13  C1a C    18.0748  -14.8058
            14  C1x C    20.4989  -16.5303
            15  C1y C    14.4828  -19.9912
            16  C1x C    13.2896  -17.9358
            17  C1a C    14.4765  -17.2550
            18  C1c C    19.2993  -14.4625
            19  O1a O    15.7620  -15.3498
            20  C1x C    13.2896  -20.6847
            21  C1x C    12.1151  -18.6105
            22  C1b C    20.4800  -13.7878
            23  C1a C    18.0548  -13.6415
            24  C1y C    12.1088  -19.9850
            25  C1b C    21.6545  -14.4750
            26  O1a O    10.9281  -20.6597
            27  C1b C    21.6484  -15.8305
            28  C1c C    23.0102  -15.8368
            29  C6a C    23.6911  -14.6561
            30  C1a C    23.6849  -17.0113
            31  O6a O    25.0467  -14.6623
            32  O6a O    23.0102  -13.4816
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32    8  12 1
            33    9  15 1
            34   11  14 1
            35   21  24 1
///
ENTRY       C04724                      Compound
NAME        D-Mannosyl-L-rhamnosyl-D-galactose-1-diphospholipid;
            alpha-D-Mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-alpha-D-galactosyl-
            diphosphoundecaprenol
FORMULA     C73H122O21P2
MASS        1396.7954
REACTION    R04581 R08858
ENZYME      2.4.1.60        2.4.1.-
DBLINKS     PubChem: 7295
            NIKKAJI: J2.753.394I
ATOM        96
            1   C1a C    62.9893   -8.4819
            2   C2c C    61.7437   -7.7865
            3   C2b C    60.5038   -8.4819
            4   C1a C    61.7437   -6.3888
            5   C1b C    59.2472   -7.7796
            6   C1b C    58.0062   -8.4749
            7   C2c C    56.7679   -7.7796
            8   C2b C    55.5208   -8.4749
            9   C1a C    56.7679   -6.3819
            10  C1b C    54.2764   -7.7708
            11  C1b C    53.0353   -8.4731
            12  C2c C    51.7969   -7.7708
            13  C2b C    50.5499   -8.4731
            14  C1a C    51.7969   -6.3802
            15  C1b C    49.2986   -7.7691
            16  C1b C    48.0692   -8.4756
            17  C2c C    46.8364   -7.7831
            18  C1a C    46.8364   -6.3843
            19  C1b C    45.5898   -9.8731
            20  C2b C    45.5898   -8.4756
            21  C1b C    44.5526  -10.5424
            22  C2c C    43.3129   -9.8501
            23  C1a C    43.3129   -8.4512
            24  C1b C    42.0733  -11.9399
            25  C2b C    42.0733  -10.5424
            26  C1b C    41.0360  -12.6165
            27  C2c C    39.7964  -11.9170
            28  C1a C    39.7964  -10.5182
            29  C1b C    38.5569  -14.0140
            30  C2b C    38.5569  -12.6165
            31  C1b C    37.5126  -14.6904
            32  C2c C    36.2799  -13.9911
            33  C1a C    36.2799  -12.5994
            34  C1b C    35.0331  -16.0809
            35  C2b C    35.0331  -14.6904
            36  C1b C    33.9888  -16.7575
            37  C2c C    32.7560  -16.0579
            38  C1a C    32.7560  -14.6661
            39  C1b C    31.5236  -18.1550
            40  C2b C    31.5236  -16.7575
            41  C1b C    30.4793  -18.8314
            42  C2c C    29.2465  -18.1320
            43  C1a C    29.2465  -16.7331
            44  C1b C    27.9998  -20.2289
            45  C2b C    27.9998  -18.8314
            46  C1b C    26.9557  -20.8984
            47  C2c C    25.7229  -20.2060
            48  C1a C    25.7229  -18.8072
            49  C1b C    24.4763  -22.2959
            50  C2b C    24.4763  -20.8984
            51  C1b C    23.4461  -22.9724
            52  C2c C    22.2065  -22.2729
            53  C1a C    22.2065  -20.8811
            54  C1b C    20.9668  -24.3630
            55  C2b C    20.9668  -22.9724
            56  O2b O    19.7459  -25.1808
            57  P1b P    18.2800  -25.1854
            58  O2c O    16.8208  -25.1854
            59  O1c O    18.2800  -23.7113
            60  O1c O    18.2800  -26.6453
            61  P1b P    15.3488  -25.1854
            62  O2b O    13.8839  -25.1854
            63  O1c O    15.3488  -23.7113
            64  O1c O    15.3488  -26.6453
            65  C1y C    12.6706  -25.8859
            66  O2x O    11.4808  -25.1994
            67  C1y C    10.2677  -25.9004
            68  C1y C    10.2681  -27.3014
            69  C1y C    11.4579  -27.9878
            70  C1y C    12.6710  -27.2869
            71  C1b C     9.0544  -25.1998
            72  O1a O     9.0548  -28.0019
            73  O2a O    11.4579  -29.3888
            74  O1a O    13.8843  -27.9875
            75  O1a O     9.0544  -23.7988
            76  C1y C    10.2446  -30.0893
            77  O2x O     9.0357  -29.3915
            78  C1y C     7.8224  -30.0921
            79  C1y C     7.8225  -31.4931
            80  C1y C     9.0314  -32.1909
            81  C1y C    10.2447  -31.4903
            82  C1a C     6.6092  -29.3916
            83  O1a O     9.0314  -33.5919
            84  O1a O    11.4580  -32.1908
            85  O2a O     6.6093  -32.1936
            86  C1y C     5.3960  -32.8941
            87  O2x O     4.1969  -32.2022
            88  C1y C     2.9838  -32.9029
            89  C1y C     2.9841  -34.3039
            90  C1y C     4.1830  -34.9959
            91  C1y C     5.3962  -34.2951
            92  C1b C     1.7705  -32.2024
            93  O1a O     4.1830  -36.3969
            94  O1a O     6.6096  -34.9956
            95  O1a O     1.7708  -35.0044
            96  O1a O     1.7705  -30.8014
BOND        98
            1    15  16 1
            2     5   6 1
            3    17  18 1
            4     6   7 1
            5    32  31 1
            6    34  35 1
            7    35  32 2
            8    34  36 1
            9     7   8 2
            10   37  38 1
            11    7   9 1
            12    8  10 1
            13   17  16 1
            14   19  20 1
            15   37  36 1
            16   39  40 1
            17   40  37 2
            18   39  41 1
            19   20  17 2
            20   42  43 1
            21   19  21 1
            22    3   5 1
            23   22  23 1
            24   42  41 1
            25   44  45 1
            26   45  42 2
            27   44  46 1
            28   47  48 1
            29    1   2 1
            30    2   3 2
            31   22  21 1
            32   24  25 1
            33   47  46 1
            34   49  50 1
            35   50  47 2
            36   49  51 1
            37   25  22 2
            38   52  53 1
            39   24  26 1
            40   10  11 1
            41   27  28 1
            42   11  12 1
            43   52  51 1
            44   54  55 1
            45   55  52 2
            46   54  56 1
            47   12  13 2
            48   12  14 1
            49   13  15 1
            50   27  26 1
            51   29  30 1
            52   30  27 2
            53   29  31 1
            54    2   4 1
            55   32  33 1
            56   56  57 1
            57   57  58 1
            58   57  59 1
            59   57  60 2
            60   58  61 1
            61   61  62 1
            62   61  63 1
            63   61  64 2
            64   65  62 1 #Down
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   65  70 1
            71   67  71 1 #Up
            72   68  72 1 #Up
            73   69  73 1 #Up
            74   70  74 1 #Down
            75   71  75 1
            76   76  73 1 #Up
            77   76  77 1
            78   77  78 1
            79   78  79 1
            80   79  80 1
            81   80  81 1
            82   76  81 1
            83   78  82 1 #Down
            84   80  83 1 #Down
            85   81  84 1 #Down
            86   79  85 1 #Up
            87   86  85 1 #Down
            88   86  87 1
            89   87  88 1
            90   88  89 1
            91   89  90 1
            92   90  91 1
            93   86  91 1
            94   88  92 1 #Up
            95   90  93 1 #Up
            96   91  94 1 #Up
            97   89  95 1 #Down
            98   92  96 1
///
ENTRY       C04725                      Compound
NAME        Oligosaccharide containing 6-methyl-D-glucose units;
            1,4-alpha-D-Glucooligosaccharide containing 6-O-methyl-D-glucose
            units
FORMULA     (C19H32O15)n
REACTION    R04396
ENZYME      2.1.1.18
DBLINKS     PubChem: 7296
ATOM        36
            1   C1y C    25.6200  -16.1000
            2   C1y C    25.6200  -17.5000
            3   C1y C    26.8100  -18.2000
            4   C1y C    28.0700  -17.5000
            5   C1y C    28.0700  -16.1000
            6   O2x O    26.8100  -15.4000
            7   O1a O    29.2600  -15.4000
            8   O1a O    29.2600  -18.2000
            9   O2a O    24.4300  -18.2000
            10  C1b C    24.4300  -15.4000
            11  O1a O    26.8100  -19.6000
            12  O1a O    24.4300  -14.0000
            13  C1y C    20.7900  -18.9000
            14  C1y C    20.7900  -20.3000
            15  C1y C    21.9800  -21.0000
            16  C1y C    23.2400  -20.3000
            17  C1y C    23.2400  -18.9000
            18  O2x O    21.9800  -18.2000
            19  O1a O    24.4300  -21.0000
            20  O2a O    19.6000  -21.0000
            21  C1b C    19.6000  -18.2000
            22  O1a O    21.9800  -22.4000
            23  O2a O    19.6000  -16.8000
            24  C1y C    15.9600  -21.7000
            25  C1x C    15.9600  -23.1000
            26  C1y C    17.1500  -23.8000
            27  C1y C    18.4100  -23.1000
            28  C1y C    18.4100  -21.7000
            29  O2x O    17.1500  -21.0000
            30  O1a O    19.6000  -23.8000
            31  Z   *    11.8300  -24.0800
            32  C1b C    14.7700  -21.0000
            33  O1a O    17.1500  -25.2000
            34  O1a O    14.7700  -19.6000
            35  Z   *    32.9000  -15.8200
            36  C1a C    18.3876  -16.1000
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     4   8 1 #Down
            9     2   9 1 #Down
            10    1  10 1 #Up
            11    3  11 1 #Up
            12   10  12 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   17   9 1 #Down
            20   16  19 1 #Down
            21   14  20 1 #Down
            22   13  21 1 #Up
            23   15  22 1 #Up
            24   21  23 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   24  29 1
            31   28  20 1 #Down
            32   27  30 1 #Down
            33   25  31 1 #Down
            34   24  32 1 #Up
            35   26  33 1 #Up
            36   32  34 1
            37    7  35 1
            38   23  36 1
BRACKET     1    14.0000  -25.9000   14.0000  -14.4200
            1    31.0800  -14.4200   31.0800  -25.9000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  24  25  26  27  28  29  30  32  33
            1   34  36
  REPEAT    1
///
ENTRY       C04726                      Compound
NAME        [3-Methyl-2-oxobutanoate dehydrogenase
            (2-methylpropanoyl-transferring)];
            [3-Methyl-2-oxobutanoate dehydrogenase (lipoamide)]
FORMULA     C4H6N2O3R2
COMMENT     3-methyl-2-oxobutanoate dehydrogenase (ec 1.2.4.4) is inactivated by
            phosphorylation
            see [CPD:C01308]
REACTION    R03515 R03516
ENZYME      2.7.11.4        3.1.3.52
DBLINKS     PubChem: 7297
ATOM        11
            1   C1c C    27.7646  -22.0083
            2   C5a C    26.5482  -22.7126
            3   N1b N    27.7646  -20.6115
            4   C1b C    28.9695  -22.7126
            5   N1b N    25.3376  -22.0083
            6   O5a O    26.5482  -24.1153
            7   C5a C    26.5482  -19.9130
            8   O1a O    30.1802  -22.0083
            9   R   R    24.1270  -22.7126
            10  O5a O    26.5482  -18.5161
            11  R   R    25.3376  -20.6115
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C04727                      Compound
NAME        [Propionyl-CoA:carbon-dioxide ligase (ADP-forming)];
            [Propanoyl-CoA:carbon-dioxide ligase (ADP-forming)];
            Holo-[propionyl-CoA:carbon-dioxide ligase (ADP-forming)];
            Biotin-[propionyl-CoA:carbon-dioxide ligase (ADP-forming)];
            Holo-[propionyl-CoA-carboxylase (ATP-hydrolysing)];
            Biotin-[propionyl-CoA-carboxylase (ATP-hydrolysing)]
FORMULA     C17H27N5O4SR2
REACTION    R04582
ENZYME      6.3.4.10
DBLINKS     PubChem: 7298
ATOM        29
            1   C1y C    15.0650  -15.1250
            2   C1y C    12.7007  -15.1133
            3   C1y C    15.0592  -16.4853
            4   N1x N    15.0650  -13.7415
            5   C1x C    12.6948  -16.4736
            6   N1x N    12.7007  -13.7415
            7   S2x S    13.8682  -17.1625
            8   C1b C    16.2267  -17.1625
            9   C5x C    13.8858  -13.0643
            10  C1b C    17.4118  -16.4968
            11  O5x O    13.8625  -11.6923
            12  C1b C    18.5911  -17.1740
            13  C1b C    19.7762  -16.5027
            14  C5a C    20.9437  -17.1799
            15  N1b N    22.1288  -16.4968
            16  O5a O    20.9380  -18.5460
            17  C1b C    23.3022  -17.1625
            18  C1b C    24.4816  -16.4853
            19  C1b C    25.6607  -17.1566
            20  C1b C    26.8284  -16.4736
            21  C1c C    28.0077  -17.1508
            22  C5a C    29.1869  -16.4677
            23  N1b N    28.0018  -18.5169
            24  N1b N    30.3662  -17.1508
            25  O5a O    29.1752  -15.1075
            26  C5a C    29.2084  -19.2205
            27  R   R    29.2023  -20.6172
            28  O5a O    30.4211  -18.5274
            29  R   R    31.5769  -16.4541
BOND        30
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1 #Down
            5     4   9 1
            6     8  10 1
            7     9  11 2
            8    10  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   14  16 2
            13   15  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   21  23 1 #Up
            20   22  24 1
            21   22  25 2
            22    5   7 1
            23    6   9 1
            24   23  26 1
            25    1   2 1
            26   26  27 1
            27    1   3 1
            28   26  28 2
            29    1   4 1
            30   24  29 1
///
ENTRY       C04728                      Compound
NAME        tRNA containing 5-methylaminomethyl-2-thiouridylate;
            tRNA containing mnm5s2U
FORMULA     C11H18N3O8PS(C5H8O6PR)n(C5H8O6PR)n
COMMENT     wobble position 34 in E.coli tRNA
REACTION    R00601
ENZYME      2.1.1.61
DBLINKS     PubChem: 7299
ATOM        50
            1   C1y C    18.3400  -23.3100
            2   C1y C    19.7400  -23.3100
            3   C1y C    20.1600  -21.9800
            4   C1y C    19.0400  -21.1400
            5   O2x O    17.9200  -21.9800
            6   O2b O    20.7200  -24.2900
            7   C1b C    17.1500  -24.0100
            8   R   R    18.3400  -19.9500
            9   O2b O    15.7500  -24.0100
            10  P1b P    14.3500  -24.0100
            11  O1c O    14.3500  -25.4100
            12  O1c O    14.3500  -22.6100
            13  O1c O    12.9500  -24.0100
            14  C1y C    27.6500  -23.5900
            15  C1y C    29.0500  -23.5900
            16  C1y C    29.4700  -22.2600
            17  C1y C    28.3500  -21.4200
            18  O2x O    27.2300  -22.2600
            19  O2b O    29.8200  -24.4300
            20  C1b C    26.4600  -24.2900
            21  O2b O    25.0600  -24.2900
            22  P1b P    23.6600  -24.2900
            23  O1c O    23.6600  -25.6900
            24  O1c O    23.6600  -22.8900
            25  C1y C    36.3300  -23.7300
            26  C1y C    37.7300  -23.7300
            27  C1y C    38.1500  -22.4000
            28  C1y C    37.0300  -21.5600
            29  O2x O    35.9100  -22.4000
            30  O1a O    38.7100  -24.7100
            31  C1b C    35.1400  -24.4300
            32  R   R    36.3300  -20.3700
            33  O2b O    33.7400  -24.4300
            34  P1b P    32.3400  -24.4300
            35  O1c O    32.3400  -25.8300
            36  O1c O    32.3400  -23.0300
            37  O1a O    21.1499  -20.9901
            38  O1a O    30.4599  -21.2701
            39  O1a O    39.1399  -21.4101
            40  C8y C    26.5300  -17.7800
            41  C8x C    26.5300  -19.1800
            42  N4y N    27.7424  -19.8800
            43  C8y C    28.9549  -19.1800
            44  N4x N    28.9549  -17.7800
            45  C8y C    27.7424  -17.0800
            46  S0  S    30.1673  -19.8800
            47  O5x O    27.7424  -15.6800
            48  C1b C    25.3176  -17.0800
            49  N1b N    24.1051  -17.7800
            50  C1a C    22.8927  -17.0800
BOND        53
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39    3  37 1 #Down
            40   16  38 1 #Down
            41   27  39 1 #Down
            42   40  41 2
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   44  45 1
            47   40  45 1
            48   43  46 2
            49   45  47 2
            50   17  42 1 #Up
            51   40  48 1
            52   48  49 1
            53   49  50 1
BRACKET     1    14.0000  -26.6700   14.0000  -19.3200
            1    22.1200  -19.3200   22.1200  -26.6700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  38
  REPEAT    1
            2    31.9900  -27.0900   31.9900  -19.7400
            2    40.1100  -19.7400   40.1100  -27.0900
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  40
  REPEAT    2
///
ENTRY       C04729                      Compound
NAME        trans-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide;
            trans-2-Chlorodienelactone
FORMULA     C6H3ClO4
MASS        173.972
REACTION    R04576 R05392 R05393
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      5.2.1.10        5.5.1.7         5.5.1.11
DBLINKS     CAS: 22752-93-8
            PubChem: 7300
            ChEBI: 16773
            3DMET: B00744
            NIKKAJI: J2.368.888C
ATOM        11
            1   C2y C    31.8500  -14.0700
            2   C7x C    31.4300  -12.7400
            3   C2x C    33.2500  -14.0700
            4   X   Cl   31.0100  -15.2600
            5   O7x O    32.5500  -11.9700
            6   O6a O    30.1000  -12.3200
            7   C2y C    33.6700  -12.7400
            8   C2b C    35.0000  -12.3200
            9   C6a C    35.2800  -10.9200
            10  O6a O    36.6100  -10.5000
            11  O6a O    34.2300  -10.0100
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 2
            8     5   7 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
///
ENTRY       C04730                      Compound
NAME        GM3;
            (N-Acetylneuraminyl)-D-galactosyl-D-glucosylceramide;
            alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D-
            glucosylceramide;
            N-Acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-
            glucosylceramide;
            Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer
FORMULA     C42H73N2O21R
REMARK      Same as: G00108
REACTION    R03488 R03491 R04583 R04584 R04586 R04615
ENZYME      2.4.1.92        2.4.1.165       2.4.99.8        2.4.99.9
            3.2.1.18        3.2.1.52
DBLINKS     PubChem: 7301
            ChEBI: 15681
ATOM        66
            1   O2a O    10.7371  -18.6551
            2   C1y C    10.7841  -17.2465
            3   C1y C    12.0049  -16.5892
            4   C1y C     9.6102  -16.5422
            5   C1y C    12.0049  -15.2275
            6   O1a O    12.9909  -17.1057
            7   C1y C     9.6102  -15.1336
            8   O1a O     8.3425  -17.1995
            9   O2a O    13.2258  -14.5232
            10  O2x O    10.8311  -14.4763
            11  C1b C     8.4365  -14.4293
            12  C1y C    14.4465  -13.8658
            13  O1a O     7.2626  -15.1336
            14  C1y C    14.4465  -12.5042
            15  C1y C    15.6204  -14.6171
            16  O2x O    15.6204  -11.8468
            17  C1b C    13.2258  -11.7529
            18  C1y C    16.8412  -13.9128
            19  O1a O    15.5734  -15.9788
            20  C1y C    16.8412  -12.5511
            21  O1a O    12.0519  -12.5042
            22  O1a O    18.0151  -14.6640
            23  O2a O    18.0619  -11.8938
            24  C1b C    19.2828  -12.5981
            25  C1c C    20.4566  -11.8468
            26  C1c C    21.6775  -12.5511
            27  N1b N    20.4566  -10.4852
            28  C2b C    22.8982  -11.8468
            29  O1a O    21.7244  -13.9597
            30  C5a C    21.6305   -9.7339
            31  C2b C    24.1190  -12.5511
            32  O5a O    21.6305   -8.3722
            33  R   R    22.8512  -10.4382
            34  C1b C    25.3399  -11.7999
            35  C1b C    26.5137  -12.5042
            36  C1b C    27.7345  -11.7999
            37  C1b C    28.9553  -12.4572
            38  C1b C    30.1761  -11.7529
            39  C1b C    31.3969  -12.4572
            40  C1b C    32.6177  -11.7529
            41  C1b C    33.7916  -12.4102
            42  C1b C    35.0123  -11.7059
            43  C1b C    36.2331  -12.4102
            44  C1b C    37.4540  -11.7059
            45  C1b C    38.6748  -12.3633
            46  C1a C    39.8955  -11.6590
            47  C1z C     9.2816  -19.7820
            48  O2x O     8.1077  -19.0777
            49  C1x C     9.2816  -21.1437
            50  C6a C    10.4554  -20.3925
            51  C1y C     6.8870  -19.7820
            52  C1y C     8.1077  -21.8480
            53  O6a O    11.6293  -19.6882
            54  O6a O    10.4554  -21.8011
            55  C1y C     6.8870  -21.1437
            56  O1a O     8.1077  -23.2097
            57  C1c C     5.6661  -19.0307
            58  C1c C     5.6661  -17.6221
            59  C1b C     4.3983  -16.8709
            60  O1a O     4.3983  -15.4153
            61  O1a O     4.3983  -19.7820
            62  O1a O     6.8870  -16.8709
            63  N1b N     5.6661  -21.8480
            64  C5a C     5.6661  -23.3036
            65  C1a C     4.3983  -24.0079
            66  O5a O     6.8870  -24.0079
BOND        68
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1
            10    7  11 1 #Up
            11   12   9 1 #Down
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Up
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   17  21 1
            21   18  22 1 #Down
            22   20  23 1 #Up
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1 #Down
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   28  31 2
            31   30  32 2
            32   30  33 1
            33   31  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46    7  10 1
            47   18  20 1
            48   47  48 1
            49   47   1 1 #Down
            50   47  49 1
            51   47  50 1 #Up
            52   48  51 1
            53   49  52 1
            54   50  53 1
            55   50  54 2
            56   51  55 1
            57   52  56 1 #Down
            58   52  55 1
            59   51  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   57  61 1 #Down
            64   58  62 1 #Up
            65   55  63 1 #Up
            66   63  64 1
            67   64  65 1
            68   64  66 2
///
ENTRY       C04731                      Compound
NAME        1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide
FORMULA     C12H15NO
MASS        189.1154
REACTION    R04523
ENZYME      1.14.13.8
DBLINKS     PubChem: 7302
            ChEBI: 17472
            NIKKAJI: J418.298G
ATOM        14
            1   C2y C    25.0153  -16.3323
            2   C8y C    23.6619  -16.3447
            3   C1x C    25.7241  -17.5079
            4   C2x C    25.6915  -15.1440
            5   C8x C    22.9658  -15.1752
            6   C8x C    22.9981  -17.5905
            7   C1x C    27.0963  -17.4890
            8   C1x C    27.0637  -15.1251
            9   C8x C    21.6121  -15.1814
            10  C8x C    21.6447  -17.5454
            11  N2y N    27.7599  -16.2945
            12  C8x C    20.9486  -16.3759
            13  O3a O    28.8898  -15.3045
            14  C1a C    28.8898  -17.4244
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12    8  11 1
            13   10  12 2
            14   11  13 2
            15   11  14 1
///
ENTRY       C04732                      Compound
NAME        5-Amino-6-(1-D-ribitylamino)uracil;
            5-Amino-6-ribitylaminouracil;
            6-(1-D-Ribitylamino)-5-amino-2,4-dihydroxypyrimidine;
            6-(1-D-Ribitylamino)-5-aminouracil;
            4-(1-D-Ribitylamino)-5-amino-2,6-dihydroxypyrimidine
FORMULA     C9H16N4O6
MASS        276.107
REACTION    R00066 R04457 R07280
PATHWAY     ko00740  Riboflavin metabolism
            ko01100  Metabolic pathways
ENZYME      2.5.1.9         3.1.3.-
DBLINKS     PubChem: 7303
            ChEBI: 15934
            3DMET: B04958
            NIKKAJI: J642.641G
ATOM        19
            1   N4x N    24.9175  -18.3382
            2   C8y C    24.9175  -19.7376
            3   N4x N    26.1071  -20.4373
            4   C8y C    27.3666  -19.7376
            5   C8y C    27.3666  -18.3382
            6   C8y C    26.1071  -17.6384
            7   O5x O    26.1071  -16.2390
            8   O5x O    23.7280  -20.4373
            9   N1a N    28.5561  -17.6384
            10  N1b N    28.5561  -20.4373
            11  C1b C    29.2558  -21.6269
            12  C1c C    28.5561  -22.8864
            13  C1c C    29.2558  -24.0759
            14  C1c C    28.5561  -25.2654
            15  C1b C    29.2558  -26.5249
            16  O1a O    27.1568  -22.9035
            17  O1a O    30.6553  -24.0759
            18  O1a O    27.1568  -25.2482
            19  O1a O    30.6552  -26.5421
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     2   8 2
            9     5   9 1
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   12  16 1 #Up
            17   13  17 1 #Down
            18   14  18 1 #Up
            19   15  19 1
///
ENTRY       C04733                      Compound
NAME        4-(4-Deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonate
FORMULA     C12H16O12
MASS        352.0642
REMARK      Same as: G10586
REACTION    R00064
ENZYME      4.2.2.6
DBLINKS     PubChem: 7304
            ChEBI: 15863
            NIKKAJI: J2.753.436H
ATOM        24
            1   C1y C    19.8538  -16.5561
            2   C1y C    19.8538  -15.1509
            3   O2a O    18.6466  -17.2462
            4   C1y C    21.0547  -17.2652
            5   O2x O    21.0547  -14.4548
            6   C6a C    18.6531  -14.4548
            7   C1y C    17.4457  -17.9488
            8   C1y C    22.2747  -16.5561
            9   O1a O    21.0547  -18.6577
            10  C1y C    22.2747  -15.1509
            11  O6a O    18.6531  -13.0686
            12  O6a O    17.3308  -15.1829
            13  O2x O    16.2257  -17.2525
            14  C1y C    17.4457  -19.3540
            15  O1a O    23.4821  -17.2462
            16  O1a O    23.4756  -14.4548
            17  C2y C    15.0247  -17.9488
            18  C1y C    16.2257  -20.0629
            19  O1a O    18.6466  -20.0439
            20  C2x C    15.0247  -19.3540
            21  C6a C    13.8175  -17.2525
            22  O1a O    16.2194  -21.4491
            23  O6a O    13.8175  -15.8600
            24  O6a O    12.6166  -17.9488
BOND        25
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   10  16 1 #Up
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   17  20 2
            20   17  21 1
            21   18  22 1 #Up
            22   21  23 1
            23   21  24 2
            24    8  10 1
            25   18  20 1
///
ENTRY       C04734                      Compound
NAME        1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide;
            5'-Phosphoribosyl-5-formamido-4-imidazolecarboxamide;
            5-Formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide;
            5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide;
            FAICAR
FORMULA     C10H15N4O9P
MASS        366.0577
REACTION    R01127 R04560 R06975
PATHWAY     ko00230  Purine metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.2.3         3.5.4.10        6.3.4.-
DBLINKS     PubChem: 7305
            ChEBI: 18381
            PDB-CCD: FAI
            3DMET: B01781
            NIKKAJI: J602.393B
ATOM        24
            1   N4y N    19.7152  -16.9504
            2   C1y C    18.7553  -18.1793
            3   C8y C    21.1169  -16.9504
            4   C8x C    19.2928  -15.6192
            5   O2x O    17.6223  -17.3663
            6   C1y C    18.3200  -19.5104
            7   C8y C    21.5457  -15.6192
            8   N1b N    21.9362  -18.0768
            9   N5x N    20.4129  -14.8127
            10  C1y C    16.5024  -18.1793
            11  C1y C    16.9248  -19.5104
            12  O1a O    19.1393  -20.6369
            13  C5a C    22.8642  -15.1840
            14  C4a C    21.3665  -19.3504
            15  C1b C    15.1775  -17.7440
            16  O1a O    16.0990  -20.6369
            17  N1a N    23.9010  -16.1120
            18  O5a O    23.1458  -13.8207
            19  O4a O    22.1921  -20.4706
            20  O2b O    14.8960  -16.3807
            21  P1b P    13.5006  -16.3807
            22  O1c O    12.1054  -16.3807
            23  O1c O    13.5006  -14.9855
            24  O1c O    13.4878  -17.7696
BOND        25
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 1
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 1
            17   13  18 2
            18   14  19 2
            19   15  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24    7   9 1
            25   10  11 1
///
ENTRY       C04735                      Compound
NAME        Apo-[acetyl-CoA:carbon-dioxide ligase (ADP-forming)];
            Apo-[acetyl-CoA carboxylase]
FORMULA     C7H13N3O2R2
REACTION    R04562
ENZYME      6.3.4.15
DBLINKS     PubChem: 7306
ATOM        14
            1   N1a N    17.2836  -14.8208
            2   C1b C    18.4823  -15.5008
            3   C1b C    19.6870  -14.8090
            4   C1b C    20.8914  -15.4947
            5   C1b C    22.0842  -14.7971
            6   C1c C    23.2888  -15.4888
            7   C5a C    24.4933  -14.7911
            8   N1b N    23.2828  -16.8842
            9   N1b N    25.6979  -15.4888
            10  O5a O    24.4813  -13.4017
            11  C5a C    24.5153  -17.6029
            12  R   R    24.5090  -19.0297
            13  O5a O    25.7540  -16.8950
            14  R   R    26.9346  -14.7772
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1 #Up
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
            13    9  14 1
///
ENTRY       C04736                      Compound
NAME        Apo-[methylmalonyl-CoA:pyruvate carboxytransferase];
            Apo-[methylmalonyl-CoA-carboxyltransferase]
FORMULA     C7H13N3O2R2
REACTION    R04563
ENZYME      6.3.4.9
DBLINKS     PubChem: 7307
ATOM        14
            1   N1a N    17.2836  -14.8208
            2   C1b C    18.4823  -15.5008
            3   C1b C    19.6870  -14.8090
            4   C1b C    20.8914  -15.4947
            5   C1b C    22.0842  -14.7971
            6   C1c C    23.2888  -15.4888
            7   C5a C    24.4933  -14.7911
            8   N1b N    23.2828  -16.8842
            9   N1b N    25.6979  -15.4888
            10  O5a O    24.4813  -13.4017
            11  C5a C    24.5153  -17.6029
            12  R   R    24.5090  -19.0297
            13  O5a O    25.7540  -16.8950
            14  R   R    26.9346  -14.7772
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1 #Up
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
            13    9  14 1
///
ENTRY       C04737                      Compound
NAME        Trihexosylceramide;
            Gal-alpha1->4Gal-beta1->4Glc-beta1->1'Cer;
            Gal-alpha1->4LacCer;
            D-Galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide;
            Globotriosylceramide
FORMULA     C37H66NO18R
REMARK      Same as: G00093
REACTION    R03486 R03618 R04184 R05631
PATHWAY     ko05131  Shigellosis
ENZYME      2.4.1.79        2.4.1.228       3.2.1.22        3.2.1.47
            3.2.1.52
DBLINKS     CAS: 76965-57-6
            PubChem: 7308
ATOM        57
            1   C1c C     9.6110   -7.2491
            2   C1c C    10.3381   -7.6526
            3   N1b N     9.6041   -6.4212
            4   C1b C     8.8976   -7.6699
            5   C2b C    11.0508   -7.2353
            6   O1a O    10.3450   -8.4840
            7   C5a C    10.3099   -6.0004
            8   O2a O     8.1773   -7.2629
            9   C2b C    11.7711   -7.6388
            10  O5a O    10.3030   -5.1759
            11  R   R    11.0301   -6.4074
            12  C1b C    12.4879   -7.2215
            13  C1b C    13.2074   -7.6251
            14  C1b C    13.9242   -7.2077
            15  C1b C    14.6445   -7.6113
            16  C1b C    15.3605   -7.1939
            17  C1b C    16.0808   -7.5934
            18  C1b C    16.7976   -7.1725
            19  C1b C    17.5213   -7.5796
            20  C1b C    18.2340   -7.1587
            21  C1b C    18.9577   -7.5658
            22  C1b C    19.6711   -7.1449
            23  C1b C    20.3940   -7.5520
            24  C1a C    21.1074   -7.1311
            25  C1y C     3.1609  -10.1522
            26  C1y C     3.1609   -9.3161
            27  O2a O     2.4507  -10.5629
            28  C1y C     3.8746  -10.5629
            29  O2x O     3.8746   -8.9129
            30  C1b C     2.4507   -8.9129
            31  C1y C     1.7288  -10.9661
            32  C1y C     4.6000  -10.1522
            33  O1a O     3.8746  -11.3914
            34  C1y C     4.6000   -9.3161
            35  O1a O     1.8255   -9.4419
            36  O2x O     1.0074  -10.5629
            37  C1y C     1.7288  -11.7911
            38  O1a O     5.3102  -10.5629
            39  O2a O     5.3102   -8.9129
            40  C1y C     0.3048  -10.9661
            41  C1y C     1.0074  -12.2129
            42  O1a O     2.4507  -12.2129
            43  C1y C     6.0280   -8.5022
            44  C1y C     0.3048  -11.7911
            45  C1b C    -0.4164  -10.5629
            46  O1a O     1.0151  -13.0414
            47  C1y C     6.0280   -7.6695
            48  C1y C     6.7458   -8.9129
            49  O1a O    -0.4164  -12.2129
            50  O1a O    -1.0415  -11.0919
            51  O2x O     6.7458   -7.2629
            52  C1b C     5.3178   -7.2629
            53  C1y C     7.4706   -8.5022
            54  O1a O     6.7458   -9.7414
            55  C1y C     7.4706   -7.6695
            56  O1a O     4.6850   -7.7919
            57  O1a O     8.1773   -8.9129
BOND        59
            1     5   9 2
            2     7  10 2
            3     7  11 1
            4     9  12 1
            5    12  13 1
            6    13  14 1
            7    14  15 1
            8    15  16 1
            9    16  17 1
            10   17  18 1
            11   18  19 1
            12   19  20 1
            13   20  21 1
            14   21  22 1
            15   22  23 1
            16   23  24 1
            17    1   2 1
            18    1   3 1 #Down
            19    1   4 1
            20    2   5 1
            21    2   6 1 #Up
            22    3   7 1
            23    4   8 1
            24   25  26 1
            25   25  27 1 #Up
            26   25  28 1
            27   26  29 1
            28   26  30 1 #Up
            29   31  27 1 #Down
            30   28  32 1
            31   28  33 1 #Up
            32   29  34 1
            33   30  35 1
            34   31  36 1
            35   31  37 1
            36   32  38 1 #Down
            37   34  39 1 #Up
            38   36  40 1
            39   37  41 1
            40   37  42 1 #Down
            41   43  39 1 #Down
            42   40  44 1
            43   40  45 1 #Up
            44   41  46 1 #Up
            45   43  47 1
            46   43  48 1
            47   44  49 1 #Up
            48   45  50 1
            49   47  51 1
            50   47  52 1 #Up
            51   48  53 1
            52   48  54 1 #Up
            53   51  55 1
            54   52  56 1
            55   53  57 1 #Down
            56   55   8 1 #Up
            57   32  34 1
            58   41  44 1
            59   53  55 1
///
ENTRY       C04738                      Compound
NAME        UDP-3-O-(3-hydroxytetradecanoyl)-N-acetylglucosamine;
            UDP-3-O-(beta-hydroxymyristoyl)-N-acetylglucosamine
FORMULA     C31H53N3O19P2
MASS        833.2749
REMARK
REACTION    R04567 R04587
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.1.129       3.5.1.-
DBLINKS     PubChem: 7309
            ChEBI: 28131
            KNApSAcK: C00019357
            PDB-CCD: U20
            3DMET: B04959
            NIKKAJI: J2.753.465A
ATOM        55
            1   C1y C    52.1019  -31.8299
            2   C1y C    52.1019  -33.2017
            3   O2x O    50.9170  -31.1501
            4   O2b O    53.2743  -31.1440
            5   C1y C    50.9170  -33.8938
            6   N1b N    53.9913  -34.3179
            7   C1y C    49.7385  -31.8299
            8   P1b P    54.6400  -31.1501
            9   C1y C    49.7385  -33.2017
            10  O7a O    50.9109  -35.2471
            11  C5a C    55.6314  -33.6944
            12  C1b C    48.5660  -31.1501
            13  O2c O    55.9930  -31.1501
            14  O1c O    54.6400  -29.7907
            15  O1c O    54.6400  -32.5033
            16  O1a O    48.5598  -33.8752
            17  C7a C    50.9045  -36.6066
            18  C1a C    56.8038  -34.3741
            19  O5a O    55.6189  -32.3350
            20  O1a O    48.5660  -29.7907
            21  P1b P    57.3526  -31.1501
            22  C1b C    52.0769  -37.2863
            23  O6a O    49.7323  -37.2863
            24  O2b O    58.7057  -31.1562
            25  O1c O    57.3526  -29.7907
            26  O1c O    57.3463  -32.5033
            27  C1c C    53.2555  -36.6066
            28  C1b C    58.9988  -32.4784
            29  C1b C    54.4279  -37.2863
            30  O1a O    53.2555  -35.2471
            31  C1y C    60.2897  -32.8900
            32  C1b C    55.6003  -36.6066
            33  O2x O    61.3684  -32.1104
            34  C1y C    60.7262  -34.1870
            35  C1b C    56.7788  -37.2863
            36  C1y C    62.4847  -32.9211
            37  C1y C    62.0793  -34.1870
            38  O1a O    59.9341  -35.2909
            39  C1b C    57.9512  -36.6066
            40  N4y N    63.5449  -30.7135
            41  O1a O    62.8838  -35.2846
            42  C1b C    59.1236  -37.2863
            43  C8y C    62.3787  -30.0151
            44  C8x C    64.7423  -30.0151
            45  C1b C    60.3021  -36.6066
            46  N4x N    62.3787  -28.6433
            47  O5x O    61.2000  -30.6824
            48  C8x C    64.7423  -28.6433
            49  C1b C    61.4745  -37.2863
            50  C8y C    63.5511  -27.9635
            51  C1b C    62.6468  -36.6066
            52  O5x O    63.5449  -26.6041
            53  C1b C    63.8256  -37.2863
            54  C1b C    64.9978  -36.6066
            55  C1a C    66.1765  -37.2863
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 2
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   24  28 1
            28   27  29 1
            29   27  30 1
            30   31  28 1 #Up
            31   29  32 1
            32   31  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1 #Down
            38   35  39 1
            39   36  40 1 #Up
            40   37  41 1 #Down
            41   39  42 1
            42   40  43 1
            43   40  44 1
            44   42  45 1
            45   43  46 1
            46   43  47 2
            47   44  48 2
            48   45  49 1
            49   46  50 1
            50   49  51 1
            51   50  52 2
            52   51  53 1
            53   53  54 1
            54   54  55 1
            55    7   9 1
            56   36  37 1
            57   48  50 1
///
ENTRY       C04739                      Compound
NAME        UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine
FORMULA     C23H38N3O25P3
MASS        849.1007
REACTION    R00504
ENZYME      2.7.8.18
DBLINKS     PubChem: 7310
            ChEBI: 17222
            NIKKAJI: J2.753.471F
ATOM        54
            1   C1y C    36.8247  -23.0814
            2   N4y N    37.8983  -20.8469
            3   O2x O    35.6973  -22.2627
            4   C1y C    36.4154  -24.3634
            5   C8y C    36.7172  -20.1422
            6   C8x C    39.1063  -20.1422
            7   C1y C    34.6033  -23.0546
            8   C1y C    35.0463  -24.3634
            9   O1a O    37.2341  -25.4774
            10  N4x N    36.7172  -18.7530
            11  O5x O    35.5227  -20.8200
            12  C8x C    39.1063  -18.7530
            13  C1b C    33.2947  -22.6385
            14  O1a O    34.2410  -25.4840
            15  C8y C    37.9052  -18.0617
            16  O2b O    33.0061  -21.2964
            17  O5x O    37.8983  -16.6928
            18  P1b P    31.6304  -21.2896
            19  O2c O    30.2547  -21.2896
            20  O1c O    31.6304  -19.9207
            21  O1c O    31.6238  -22.6654
            22  P1b P    28.8789  -21.2896
            23  O2b O    27.5034  -21.2896
            24  O1c O    28.8789  -19.9207
            25  O1c O    28.8789  -22.6654
            26  C1y C    26.3223  -21.8334
            27  C1y C    26.3223  -23.2223
            28  O2x O    25.1143  -21.2896
            29  C1y C    25.1209  -23.9204
            30  N1b N    27.9932  -24.0345
            31  C1y C    23.9332  -21.8334
            32  C1y C    23.9332  -23.2223
            33  O1a O    25.1143  -25.2962
            34  C5a C    27.9998  -25.4102
            35  C1b C    22.7318  -21.2896
            36  O1a O    22.7386  -23.9002
            37  C1a C    26.8053  -26.0947
            38  O5a O    29.1944  -26.0881
            39  O2b O    22.7318  -19.9207
            40  P1b P    21.3629  -19.9207
            41  O2b O    19.9938  -19.9207
            42  O1c O    21.3561  -18.5450
            43  O1c O    21.3629  -21.2896
            44  C1y C    18.8060  -20.6120
            45  O2x O    17.5981  -19.9273
            46  C1y C    18.8060  -22.0011
            47  C1y C    16.4101  -20.6120
            48  C1y C    17.5981  -22.7056
            49  O1a O    19.9938  -22.6856
            50  C1y C    16.4101  -22.0011
            51  C1b C    15.2224  -19.9273
            52  O1a O    17.5981  -24.0748
            53  O1a O    15.2158  -22.6788
            54  O1a O    15.2224  -18.5516
BOND        57
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 1
            42   40  43 2
            43   44  41 1 #Down
            44   44  45 1
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48   46  49 1 #Down
            49   47  50 1
            50   47  51 1 #Up
            51   48  52 1 #Up
            52   50  53 1 #Up
            53   51  54 1
            54    7   8 1
            55   12  15 1
            56   31  32 1
            57   48  50 1
///
ENTRY       C04740                      Compound
NAME        alpha-N-Acetylneuraminyl-2,6-beta-galactosyl-1,4-beta-D-
            glucosylceramide;
            Neu5Ac-alpha2->6Gal-beta1->4Glc-beta1->1'Cer
FORMULA     C42H73N2O21R
REMARK      Same as: G01185
REACTION    R03489
ENZYME      2.4.99.11
DBLINKS     PubChem: 7311
            ChEBI: 15679
ATOM        66
            1   C1c C    28.9502  -15.3729
            2   C1c C    30.1734  -16.0315
            3   N1b N    28.9031  -13.9615
            4   C1b C    27.7270  -16.0786
            5   C2b C    31.3966  -15.3258
            6   O1a O    30.1734  -17.4900
            7   C5a C    30.1264  -13.2558
            8   O2a O    26.5037  -15.3729
            9   C2b C    32.6198  -16.0315
            10  O5a O    30.1264  -11.8444
            11  R   R    31.3496  -13.9615
            12  C1b C    33.8430  -15.3258
            13  C1b C    35.0663  -15.9845
            14  C1b C    36.2424  -15.2788
            15  C1b C    37.4657  -15.9845
            16  C1b C    38.6889  -15.2788
            17  C1b C    39.9120  -15.9375
            18  C1b C    41.1353  -15.2318
            19  C1b C    42.3585  -15.9375
            20  C1b C    43.5817  -15.2318
            21  C1b C    44.8050  -15.8904
            22  C1b C    46.0282  -15.1847
            23  C1b C    47.2513  -15.8904
            24  C1a C    48.4746  -15.1847
            25  C1y C    22.9752  -16.0786
            26  O2x O    24.1514  -15.3729
            27  C1y C    22.9752  -17.4429
            28  C1y C    25.3276  -16.0786
            29  C1y C    24.1514  -18.1016
            30  O2a O    21.7991  -18.1016
            31  C1y C    25.3276  -17.4429
            32  O1a O    24.1514  -19.4660
            33  O1a O    26.5037  -18.1016
            34  C1b C    21.7520  -15.3729
            35  C1b C    16.8121  -18.2898
            36  C1y C    17.9883  -18.9485
            37  O2x O    19.1174  -18.2898
            38  C1y C    17.9883  -20.3128
            39  C1y C    20.3406  -18.9485
            40  C1y C    19.1174  -20.9714
            41  O1a O    16.8121  -20.9714
            42  C1y C    20.3406  -20.3128
            43  O1a O    19.1644  -22.3359
            44  O1a O    21.5168  -20.9714
            45  O1a O    20.5288  -16.0786
            46  O2a O    15.5889  -18.9955
            47  C1z C    14.3656  -18.2898
            48  O2x O    13.1895  -17.5841
            49  C1x C    14.3656  -19.6542
            50  C1y C    11.9663  -18.2898
            51  C1y C    13.1895  -20.3599
            52  C1y C    11.9663  -19.6542
            53  O1a O    13.1895  -21.7242
            54  C1c C    10.7431  -17.5371
            55  C1c C    10.7431  -16.1257
            56  C1b C     9.4728  -15.3729
            57  O1a O     9.4728  -13.9144
            58  O1a O     9.4728  -18.2898
            59  O1a O    11.9663  -15.3729
            60  N1b N    10.7431  -20.3599
            61  C5a C    10.7431  -21.8183
            62  C1a C     9.4728  -22.5240
            63  O5a O    11.9663  -22.5240
            64  C6a C    15.0713  -17.0666
            65  O6a O    16.4827  -17.0666
            66  O6a O    14.3656  -15.8434
BOND        68
            1    29  31 1
            2    25  34 1 #Up
            3     4   8 1
            4     5   9 2
            5     7  10 2
            6     7  11 1
            7     9  12 1
            8    12  13 1
            9    13  14 1
            10   14  15 1
            11   15  16 1
            12   16  17 1
            13   17  18 1
            14   18  19 1
            15   19  20 1
            16   20  21 1
            17   21  22 1
            18   22  23 1
            19   23  24 1
            20    1   2 1
            21    1   3 1 #Down
            22    1   4 1
            23    2   5 1
            24    2   6 1 #Up
            25    3   7 1
            26   25  26 1
            27   25  27 1
            28   26  28 1
            29   27  29 1
            30   27  30 1 #Down
            31   28  31 1
            32   28   8 1 #Up
            33   29  32 1 #Up
            34   31  33 1 #Down
            35   36  35 1 #Up
            36   36  37 1
            37   36  38 1
            38   37  39 1
            39   38  40 1
            40   38  41 1 #Up
            41   39  42 1
            42   39  30 1 #Up
            43   40  43 1 #Up
            44   42  44 1 #Down
            45   40  42 1
            46   34  45 1
            47   35  46 1
            48   47  48 1
            49   47  49 1
            50   48  50 1
            51   49  51 1
            52   50  52 1
            53   51  53 1 #Down
            54   51  52 1
            55   50  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   54  58 1 #Down
            60   55  59 1 #Up
            61   52  60 1 #Up
            62   60  61 1
            63   61  62 1
            64   61  63 2
            65   47  64 1 #Up
            66   47  46 1 #Down
            67   64  65 2
            68   64  66 1
///
ENTRY       C04741                      Compound
NAME        Alprostadil;
            Prostaglandin E1;
            (13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate;
            PGE1
FORMULA     C20H34O5
MASS        354.2406
REMARK      Same as: D00180
REACTION    R04552
ENZYME      1.1.1.197
DBLINKS     CAS: 745-65-3
            PubChem: 7312
            ChEBI: 15544
            LipidBank: XPR1400
            3DMET: B01782
            NIKKAJI: J3.319G
ATOM        25
            1   C1y C    23.5830  -17.4951
            2   C1y C    23.5770  -18.9049
            3   C5x C    22.2430  -17.0640
            4   C1b C    24.7947  -16.7901
            5   C1y C    22.2604  -19.3360
            6   C2b C    24.7947  -19.5983
            7   C1x C    21.4215  -18.2057
            8   O5x O    21.8061  -15.7356
            9   C1b C    26.0066  -17.4951
            10  O1a O    21.8409  -20.6703
            11  C2b C    26.0066  -18.9049
            12  C1b C    27.2243  -16.7901
            13  C1c C    27.2243  -19.5983
            14  C1b C    28.4301  -17.4951
            15  C1b C    28.4360  -18.9049
            16  O1a O    27.2243  -21.0023
            17  C1b C    29.6477  -16.7901
            18  C1b C    29.6477  -19.5983
            19  C1b C    30.8654  -17.4951
            20  C1b C    30.8654  -18.9049
            21  C6a C    32.0773  -16.7901
            22  C1b C    32.0773  -19.5983
            23  O6a O    33.2890  -17.5009
            24  O6a O    32.0306  -15.4268
            25  C1a C    33.2950  -18.9049
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C04742                      Compound
NAME        (15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate;
            (15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate;
            (5Z,8Z,11Z,13E)-(15S)-15-Hydroxyicosa-5,8,11,13-tetraenoic acid;
            15(S)-HETE
FORMULA     C20H32O3
MASS        320.2351
REMARK      Same as: D08931
REACTION    R04517 R04518 R07035
PATHWAY     ko00590  Arachidonic acid metabolism
ENZYME      1.1.1.232       1.11.1.9
DBLINKS     CAS: 54845-95-3
            PubChem: 7313
            ChEBI: 15558
            LIPIDMAPS: LMFA03060001
            LipidBank: DFA8140
            3DMET: B01783
            NIKKAJI: J303.917J
ATOM        23
            1   C2b C    27.7678  -20.8457
            2   C2b C    26.4866  -20.8514
            3   C1b C    28.8660  -21.4892
            4   C1b C    25.3766  -21.5071
            5   C1b C    29.9703  -20.8457
            6   C2b C    24.2606  -20.8634
            7   C1b C    31.0744  -21.4892
            8   C2b C    22.9911  -20.8694
            9   C6a C    32.1787  -20.8457
            10  C1b C    21.8928  -23.0245
            11  O6a O    33.2886  -21.4834
            12  O6a O    32.1787  -19.5703
            13  C2b C    22.9084  -25.2210
            14  C2b C    24.1898  -25.2150
            15  C2b C    25.2880  -24.5655
            16  C2b C    26.3979  -25.1974
            17  C1c C    27.6617  -25.1914
            18  C1b C    28.7540  -24.5479
            19  C1b C    29.8462  -25.1796
            20  C1b C    30.9387  -24.5418
            21  C1b C    32.0368  -25.1737
            22  C1a C    33.1292  -24.5301
            23  O1a O    28.3070  -26.8103
BOND        22
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   17  23 1 #Down
///
ENTRY       C04744                      Compound
NAME        2,6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine
FORMULA     C6H9N5O2
MASS        183.0756
DBLINKS     PubChem: 7315
            ChEBI: 28643
            NIKKAJI: J490.601B
ATOM        13
            1   C8y C    17.9994  -16.9327
            2   C8y C    17.9994  -15.5534
            3   C8y C    19.1844  -17.6286
            4   N1c N    16.8645  -18.0675
            5   N5x N    19.1844  -14.8761
            6   N1a N    16.8207  -14.8761
            7   N5x N    20.3819  -16.9327
            8   O1a O    19.1780  -18.9955
            9   C4a C    15.6858  -17.3778
            10  C1a C    16.8583  -19.5848
            11  C8y C    20.3819  -15.5534
            12  O4a O    14.5008  -18.0549
            13  N1a N    21.5606  -14.8700
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    9  12 2
            12   11  13 1
            13    7  11 1
///
ENTRY       C04746                      Compound
NAME        3beta-Hydroxy-5alpha-cholest-7-ene-4alpha-carboxylate
FORMULA     C28H46O3
MASS        430.3447
DBLINKS     PubChem: 7316
            NIKKAJI: J1.124.507B
ATOM        31
            1   C1y C    15.6686  -17.2672
            2   C2y C    16.8538  -17.9461
            3   C1z C    14.4958  -17.9585
            4   C1x C    15.6563  -15.8907
            5   C1y C    18.0450  -17.2549
            6   C2x C    16.8351  -19.3534
            7   C1y C    14.4958  -19.3164
            8   C1x C    13.3170  -17.2856
            9   C1a C    14.2057  -16.6128
            10  C1x C    16.8475  -15.1994
            11  C1z C    18.0511  -15.8784
            12  C1x C    20.4584  -17.2486
            13  C1x C    15.6810  -19.9953
            14  C1y C    13.3170  -20.0014
            15  C1x C    12.1505  -17.9585
            16  C1y C    19.2425  -15.1871
            17  C1a C    17.7979  -14.4856
            18  C1x C    20.4337  -15.8845
            19  C1y C    12.1505  -19.3164
            20  C6a C    13.3109  -21.3408
            21  C1c C    19.2178  -14.0698
            22  O1a O    10.9900  -19.9767
            23  O6a O    12.2142  -22.0074
            24  O6a O    14.4774  -22.0136
            25  C1b C    20.4151  -13.1811
            26  C1a C    17.7981  -13.2160
            27  C1b C    21.5755  -13.8539
            28  C1b C    22.7420  -13.1872
            29  C1c C    23.9024  -13.8663
            30  C1a C    25.0629  -13.1995
            31  C1a C    23.8964  -15.2055
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   16  21 1
            21   19  22 1 #Up
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31    7  13 1
            32   10  11 1
            33   15  19 1
            34   16  18 1
///
ENTRY       C04747                      Compound
NAME        [Citrate-oxaloacetate-lyase((pro-3S)-CH2COO-->acetate)]
REACTION    R04588
ENZYME      2.3.1.49
DBLINKS     PubChem: 7317
///
ENTRY       C04748                      Compound
NAME        Protein C-terminal S-farnesyl-L-cysteine methyl ester
FORMULA     C21H35N2O3SR(C2H2NOR)n
REACTION    R04496
ENZYME      2.1.1.100
DBLINKS     PubChem: 7318
ATOM        33
            1   N1a N    21.4200  -21.8400
            2   C1c C    22.6324  -21.1400
            3   C5a C    23.8449  -21.8400
            4   N1b N    25.0573  -21.1400
            5   C1c C    26.2697  -21.8400
            6   C5a C    27.4822  -21.1400
            7   N1b N    28.6946  -21.8400
            8   C1c C    29.9070  -21.1400
            9   C7a C    31.1195  -21.8400
            10  O7a O    32.3319  -21.1400
            11  R   R    22.6324  -19.7400
            12  C1b C    29.9070  -19.7400
            13  R   R    26.2697  -23.2400
            14  O5a O    23.8449  -23.2400
            15  O5a O    27.4822  -19.7400
            16  O6a O    31.1195  -23.2400
            17  S2a S    31.1195  -19.0400
            18  C1b C    32.3624  -18.3400
            19  C2b C    33.5749  -19.0400
            20  C2c C    34.7873  -18.3400
            21  C1b C    35.9997  -19.0400
            22  C1b C    37.2122  -18.3400
            23  C2b C    38.4246  -19.0400
            24  C2c C    39.6370  -18.3400
            25  C1b C    40.8495  -19.0400
            26  C1b C    42.0619  -18.3400
            27  C2b C    43.2744  -19.0400
            28  C1a C    34.7873  -16.9400
            29  C2c C    44.4868  -18.3400
            30  C1a C    45.6992  -19.0400
            31  C1a C    39.6370  -16.9400
            32  C1a C    44.4868  -16.9400
            33  C1a C    33.5443  -21.8400
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 1 #Up
            11    8  12 1 #Up
            12    5  13 1 #Down
            13    3  14 2
            14    6  15 2
            15    9  16 2
            16   12  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   20  28 1
            28   27  29 2
            29   29  30 1
            30   24  31 1
            31   29  32 1
            32   10  33 1
BRACKET     1    24.7800  -23.7300   24.7800  -19.1800
            1    27.7900  -19.1800   27.7900  -23.7300
            1  n
  ORIGINAL  1    4   5   6  13  15
  REPEAT    1
///
ENTRY       C04749                      Compound
NAME        [[Hydroxymethylglutaryl-CoA reductase (NADPH)]kinase]
REACTION    R04589
ENZYME      2.7.11.3
DBLINKS     PubChem: 7319
///
ENTRY       C04750                      Compound
NAME        beta-D-Galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R;
            beta-D-Galactosyl-1,3-N-acetyl-D-galactosaminyl-R;
            Glycoprotein D-galactosyl-1,3-N-acetyl-D-galactosamine
FORMULA     C14H24NO11R
REMARK      Same as: G00024
REACTION    R04575 R04590
ENZYME      2.4.1.102       2.4.99.4
DBLINKS     PubChem: 7320
            ChEBI: 16117 22783
ATOM        27
            1   C1y C    18.4145  -16.5471
            2   C1y C    19.6270  -15.8361
            3   O2a O    18.4145  -17.9947
            4   C1y C    17.2210  -15.8361
            5   C1y C    19.6270  -14.4395
            6   N1b N    21.2777  -16.6299
            7   C1y C    17.0747  -18.7566
            8   C1y C    17.2210  -14.4395
            9   O1a O    16.0212  -16.5217
            10  O2x O    18.4145  -13.7537
            11  O2a O    20.8205  -13.7475
            12  C5a C    21.2777  -18.2175
            13  O2x O    15.8685  -18.0647
            14  C1y C    17.0747  -20.1532
            15  C1b C    16.0212  -13.7537
            16  R   R    22.0203  -14.4331
            17  C1a C    20.1541  -18.9095
            18  O5a O    22.4775  -18.9031
            19  C1y C    14.6687  -18.7566
            20  C1y C    15.8685  -20.8579
            21  O1a O    18.2745  -20.8390
            22  O1a O    16.0212  -12.3698
            23  C1y C    14.6687  -20.1532
            24  C1b C    13.6152  -17.9947
            25  O1a O    15.8620  -22.2356
            26  O1a O    13.4687  -20.8390
            27  O1a O    13.4752  -16.9671
BOND        28
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   20  25 1 #Up
            25   23  26 1 #Up
            26   24  27 1
            27    8  10 1
            28   20  23 1
///
ENTRY       C04751                      Compound
NAME        1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate;
            1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylate;
            1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazole;
            5'-Phosphoribosyl-5-amino-4-imidazolecarboxylate;
            1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazole;
            5'-Phosphoribosyl-4-carboxy-5-aminoimidazole;
            5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate
FORMULA     C9H14N3O9P
MASS        339.0468
REACTION    R04209 R04591 R07405
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.1.1.21        5.4.99.18       6.3.2.6
DBLINKS     PubChem: 7321
            ChEBI: 28413
            PDB-CCD: C2R
            3DMET: B01784
            NIKKAJI: J38.129B
ATOM        22
            1   N4y N    19.7356  -16.9708
            2   C1y C    18.7758  -18.1993
            3   C8y C    21.1369  -16.9708
            4   C8x C    19.3133  -15.6400
            5   O2x O    17.6370  -17.3931
            6   C1y C    18.3408  -19.5302
            7   C8y C    21.5655  -15.6400
            8   N1a N    21.9557  -18.0969
            9   N5x N    20.4329  -14.8338
            10  C1y C    16.5237  -18.1993
            11  C1y C    16.9459  -19.5302
            12  O1a O    19.1597  -20.6563
            13  C6a C    22.8835  -15.2049
            14  C1b C    15.1993  -17.7642
            15  O1a O    16.1205  -20.6563
            16  O6a O    23.9201  -16.1391
            17  O6a O    23.1651  -13.8420
            18  O2b O    14.9176  -16.4015
            19  P1b P    13.5165  -16.4015
            20  O1c O    12.1281  -16.4015
            21  O1c O    13.5229  -15.0130
            22  O1c O    13.5101  -17.7963
BOND        23
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13   10  14 1 #Up
            14   11  15 1 #Down
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    7   9 1
            23   10  11 1
///
ENTRY       C04752                      Compound
NAME        2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate;
            4-Amino-2-methyl-5-diphosphomethylpyrimidine
FORMULA     C6H11N3O7P2
MASS        299.0072
REACTION    R03223 R04509
PATHWAY     ko00730  Thiamine metabolism
            ko01100  Metabolic pathways
ENZYME      2.5.1.3         2.7.4.7
DBLINKS     PubChem: 7322
            ChEBI: 16629
            KNApSAcK: C00007609
            3DMET: B01785
            NIKKAJI: J852.283I
ATOM        18
            1   C8y C    20.2026  -17.2153
            2   C1b C    18.9894  -17.9086
            3   C8y C    21.4091  -17.9278
            4   C8x C    20.2026  -15.8033
            5   O2b O    17.7829  -17.2025
            6   N5x N    22.6351  -17.2153
            7   N1a N    21.4028  -19.3206
            8   N5x N    21.4091  -15.1038
            9   P1b P    16.3836  -17.1961
            10  C8y C    22.6351  -15.8033
            11  O2c O    14.9909  -17.2025
            12  O1c O    16.3836  -15.8033
            13  O1c O    16.3772  -18.5953
            14  C1a C    23.8416  -15.1038
            15  P1b P    13.5916  -17.1961
            16  O1c O    12.1990  -17.1961
            17  O1c O    13.5916  -15.8033
            18  O1c O    13.5853  -18.5953
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    9  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    8  10 2
///
ENTRY       C04755                      Compound
NAME        Glycoprotein N-acetyl-D-glucosaminyl-phospho-D-mannose
FORMULA     C14H25NO14PR
REACTION    R04373
ENZYME      3.1.4.45
DBLINKS     PubChem: 7324
ATOM        31
            1   C1y C    19.0106  -18.7821
            2   C1y C    19.0106  -20.1754
            3   O2x O    17.8075  -18.0920
            4   O2b O    20.2010  -18.0920
            5   C1y C    17.8075  -20.8781
            6   N1b N    20.6888  -21.1585
            7   C1y C    16.6107  -18.7821
            8   P1b P    21.5752  -18.0856
            9   C1y C    16.6107  -20.1754
            10  O1a O    17.8011  -22.1884
            11  C5a C    20.6888  -22.5327
            12  C1b C    15.4202  -18.0920
            13  O2b O    22.9555  -18.0856
            14  O1c O    21.5752  -16.7116
            15  O1c O    21.5752  -19.4661
            16  O1a O    15.4138  -20.8592
            17  C1a C    19.6385  -23.2229
            18  O5a O    21.8855  -23.2165
            19  O1a O    14.2234  -18.7821
            20  C1b C    24.2917  -17.2941
            21  C1y C    25.4884  -17.9780
            22  C1y C    25.4884  -19.3710
            23  O2x O    26.6790  -17.2941
            24  C1y C    26.6790  -20.0740
            25  O1a O    24.2917  -20.0549
            26  C1y C    27.8884  -17.9780
            27  C1y C    27.8884  -19.3710
            28  O1a O    26.6790  -21.4544
            29  O2a O    29.0789  -17.2876
            30  O1a O    29.0854  -20.0613
            31  R   R    30.4789  -17.2876
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   13  20 1
            20   21  20 1 #Up
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1 #Down
            25   23  26 1
            26   24  27 1
            27   24  28 1 #Up
            28   26  29 1 #Down
            29   27  30 1 #Up
            30    7   9 1
            31   26  27 1
            32   29  31 1
///
ENTRY       C04756                      Compound
NAME        O-1-Alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine;
            Phosphatidalethanolamine;
            Plasmenylethanolamine;
            Ethanolamineplasmalogen;
            2-Acyl-1-(1-alkenyl)-sn-glycero-3-phosphoethanolamine
FORMULA     C8H14NO7PR2
REMARK
REACTION    R04413 R04571 R07379 R07381 R07384 R07385 R07386
PATHWAY     ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.99.19      2.6.-.-         2.7.8.1         3.1.1.4
            3.1.4.3         3.1.4.4
DBLINKS     PubChem: 7325
ATOM        19
            1   C1c C    24.0079  -16.2763
            2   C1b C    24.0196  -18.1069
            3   C1b C    24.0196  -14.5508
            4   O7a O    22.4585  -16.3055
            5   O2b O    25.3476  -18.1069
            6   O2a O    25.3476  -14.5508
            7   C7a C    21.1188  -16.3055
            8   P1b P    26.6698  -18.1069
            9   C2b C    26.0435  -13.3581
            10  O6a O    21.1130  -14.9717
            11  R   R    19.7909  -16.3055
            12  O2b O    28.0092  -18.1069
            13  O1c O    26.6639  -19.4406
            14  O1c O    26.6756  -16.7918
            15  C2b C    27.4240  -13.3581
            16  C1b C    29.1495  -17.4457
            17  R   R    28.1142  -12.1583
            18  C1b C    30.3015  -18.1069
            19  N1a N    31.4604  -17.4457
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
///
ENTRY       C04758                      Compound
NAME        (5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate;
            15-Dehydro-prostaglandin D2
FORMULA     C20H30O5
MASS        350.2093
REACTION    R02800
ENZYME      1.1.1.196
DBLINKS     PubChem: 7326
            ChEBI: 15557
            NIKKAJI: J2.753.567D
ATOM        25
            1   C1y C    14.0347  -16.3885
            2   C1y C    14.0412  -17.7872
            3   C1y C    12.6876  -15.9630
            4   C1b C    15.2466  -15.6794
            5   C5x C    12.7068  -18.2321
            6   C2b C    15.3231  -18.6299
            7   C1x C    11.8817  -17.1168
            8   O1a O    12.2363  -14.6350
            9   C2b C    16.4585  -16.3819
            10  O5x O    12.2879  -19.5728
            11  C2b C    16.5414  -17.9272
            12  C2b C    18.0185  -16.3819
            13  C5a C    17.7534  -18.6299
            14  C1b C    19.2305  -15.6794
            15  C1b C    18.9653  -17.9272
            16  O5a O    17.7534  -19.9651
            17  C1b C    20.4488  -16.3819
            18  C1b C    20.1836  -18.6299
            19  C1b C    21.6607  -15.6794
            20  C1b C    21.3955  -17.9272
            21  C6a C    22.8724  -16.3819
            22  C1b C    22.6072  -18.6299
            23  O6a O    24.0844  -15.6729
            24  O6a O    22.8790  -17.5552
            25  C1a C    23.8257  -17.9272
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C04759                      Compound
NAME        1,2-D-Glucosyl-5-D-(galactosyloxy)-L-lysine-procollagen;
            Procollagen alpha-D-glucosyl-1,2-beta-D-galactosyl-L-hydroxylysine
FORMULA     C19H33N3O13R2
REACTION    R04491
ENZYME      2.4.1.66
DBLINKS     PubChem: 7327
ATOM        37
            1   C1y C    30.1779  -23.2426
            2   C1y C    30.1779  -24.6248
            3   O2x O    31.3528  -22.5514
            4   C1b C    28.9338  -22.5514
            5   C1y C    31.3528  -25.3160
            6   O1a O    28.9338  -25.3160
            7   C1y C    32.5969  -23.2426
            8   O1a O    27.8971  -23.4499
            9   C1y C    32.5969  -24.6248
            10  O1a O    31.3528  -26.6983
            11  O1a O    33.7718  -25.3160
            12  C1y C    37.7804  -20.3398
            13  C1y C    37.7804  -21.7912
            14  O2x O    36.6055  -19.6486
            15  C1b C    38.9554  -19.6486
            16  C1y C    36.6055  -22.4823
            17  O1a O    38.9554  -22.4823
            18  C1y C    35.4305  -20.3398
            19  O1a O    40.0612  -20.5471
            20  C1y C    35.4305  -21.7912
            21  O1a O    36.6055  -23.8646
            22  O2a O    34.1865  -22.4823
            23  C1c C    30.7308  -17.3680
            24  C5a C    29.5559  -18.0590
            25  N1b N    30.7308  -15.9857
            26  C1b C    31.9748  -18.0590
            27  N1b N    28.3118  -17.3680
            28  O5a O    29.5559  -19.4413
            29  C5a C    29.5559  -15.2946
            30  R   R    27.0678  -18.0590
            31  O5a O    28.3118  -15.9857
            32  R   R    29.5559  -13.9123
            33  C1b C    33.1498  -17.3680
            34  C1c C    34.3247  -18.0590
            35  C1b C    35.4997  -17.3680
            36  N1a N    36.6746  -18.0590
            37  O2a O    34.3247  -19.4413
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1 #Down
            11    7   9 1
            12   12  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   20  22 1 #Up
            22   18  20 1
            23   23  24 1
            24   23  25 1 #Up
            25   23  26 1
            26   24  27 1
            27   24  28 2
            28   25  29 1
            29   27  30 1
            30   29  31 2
            31   29  32 1
            32   26  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   34  37 1 #Down
            37   18  37 1 #Down
            38    7  22 1 #Down
///
ENTRY       C04760                      Compound
NAME        3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA
FORMULA     C48H80N7O20P3S
MASS        1199.4392
REACTION    R04580 R04592
ENZYME      1.3.99.-        6.2.1.7
DBLINKS     PubChem: 7328
            ChEBI: 15493
            3DMET: B04960
            NIKKAJI: J2.753.574G
ATOM        79
            1   C1y C     4.5586   -2.0345
            2   C1y C     4.0966   -1.7621
            3   C1y C     5.0207   -1.7690
            4   C1y C     4.5517   -2.5207
            5   C1z C     4.0931   -1.2276
            6   C1x C     3.1793   -1.7724
            7   C1z C     5.4793   -2.0379
            8   C1x C     5.0103   -1.2172
            9   C1x C     5.0172   -2.8310
            10  O1a O     4.1172   -2.8517
            11  C1y C     3.6276   -0.9586
            12  C1y C     4.5621   -0.9621
            13  C1a C     4.1000   -0.7034
            14  C1x C     3.1759   -1.2138
            15  C1y C     5.4793   -2.5655
            16  C1x C     5.9379   -1.7759
            17  C1a C     5.4828   -1.5138
            18  C1c C     3.6276   -0.4345
            19  O1a O     4.6931   -0.4552
            20  C1x C     5.9379   -2.8345
            21  C1x C     6.3931   -2.0379
            22  C1b C     3.1724   -0.1759
            23  C1a C     4.0793   -0.1724
            24  C1y C     6.3931   -2.5655
            25  C1b C     2.7207   -0.4379
            26  O1a O     6.8483   -2.8276
            27  C1b C     2.7207   -0.9621
            28  C1c C     2.1966   -0.9621
            29  C5a C     1.9345   -0.5069
            30  C1a C     1.9345   -1.4138
            31  S2a S     1.4103   -0.5069
            32  O5a O     2.1966   -0.0552
            33  C1b C     0.9621   -0.2483
            34  C1b C     0.5069   -0.5069
            35  N1b N     0.0552   -0.2483
            36  C5a C    -0.4000   -0.5069
            37  C1b C    -0.8517   -0.2483
            38  O5a O    -0.4000   -1.0310
            39  C1b C    -1.3069   -0.5103
            40  N1b N    -1.7586   -0.2483
            41  C5a C    -2.2103   -0.5103
            42  C1c C    -2.6655   -0.2483
            43  O5a O    -2.2103   -1.0310
            44  C1d C    -3.4483   -0.5172
            45  O1a O    -2.6655    0.2759
            46  C1b C    -3.9034   -0.2552
            47  C1a C    -3.4621   -0.9621
            48  C1a C    -3.4621    0.0448
            49  O2b O    -4.3552   -0.5172
            50  P1b P    -4.9000   -0.5276
            51  O2c O    -4.9034    0.5379
            52  O1c O    -4.9103   -1.1483
            53  O1c O    -5.4241   -0.5172
            54  P1b P    -4.9034    1.6483
            55  O2b O    -4.0207    1.6379
            56  O1c O    -4.9000    2.1759
            57  O1c O    -5.4276    1.6552
            58  C1b C    -3.3517    1.9966
            59  C1y C    -2.8621    1.8414
            60  C1y C    -2.6966    1.3414
            61  O2x O    -2.4345    2.1483
            62  C1y C    -2.1621    1.3414
            63  O2b O    -2.9621    0.9655
            64  C1y C    -2.0035    1.8345
            65  O1a O    -1.8517    0.9172
            66  P1b P    -3.5207    0.9690
            67  N4y N    -1.7862    2.7414
            68  O1c O    -3.4793    1.4690
            69  O1c O    -4.0310    0.9586
            70  O1c O    -3.5241    0.4448
            71  C8y C    -2.7000    2.7414
            72  C8x C    -1.7828    3.2724
            73  C8y C    -2.7000    3.2724
            74  N5x N    -3.1586    2.4759
            75  N5x N    -2.2414    3.5379
            76  C8y C    -3.1586    3.5345
            77  C8x C    -3.6138    2.7414
            78  N5x N    -3.6138    3.2724
            79  N1a N    -3.1621    4.0586
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Down
            17   11  18 1
            18   12  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  38 2
            38   37  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 1
            45   44  46 1
            46   44  47 1
            47   44  48 1
            48   46  49 1
            49   49  50 1
            50   50  51 1
            51   50  52 1
            52   50  53 2
            53   51  54 1
            54   54  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   59  58 1 #Up
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 1 #Down
            63   61  64 1
            64   62  65 1 #Down
            65   63  66 1
            66   64  67 1 #Up
            67   66  68 1
            68   66  69 1
            69   66  70 2
            70   67  71 1
            71   67  72 1
            72   71  73 2
            73   71  74 1
            74   72  75 2
            75   73  76 1
            76   74  77 2
            77   76  78 2
            78   76  79 1
            79    8  12 1
            80    9  15 1
            81   11  14 1
            82   21  24 1
            83   62  64 1
            84   73  75 1
            85   77  78 1
///
ENTRY       C04763                      Compound
NAME        Apo-[propionyl-CoA:carbon-dioxide ligase (ADP-forming)];
            Apo-[propionyl-CoA-carboxylase (ATP-hydrolysing)]
FORMULA     C7H13N3O2R2
REACTION    R04582
ENZYME      6.3.4.10
DBLINKS     PubChem: 7330
ATOM        14
            1   N1a N    17.2836  -14.8208
            2   C1b C    18.4823  -15.5008
            3   C1b C    19.6870  -14.8090
            4   C1b C    20.8914  -15.4947
            5   C1b C    22.0842  -14.7971
            6   C1c C    23.2888  -15.4888
            7   C5a C    24.4933  -14.7911
            8   N1b N    23.2828  -16.8842
            9   N1b N    25.6979  -15.4888
            10  O5a O    24.4813  -13.4017
            11  C5a C    24.5153  -17.6029
            12  R   R    24.5090  -19.0297
            13  O5a O    25.7540  -16.8950
            14  R   R    26.9346  -14.7772
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1 #Up
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
            13    9  14 1
///
ENTRY       C04764                      Compound
NAME        C-terminal glycine residue of the polypeptide ubiquitin
DBLINKS     PubChem: 7331
///
ENTRY       C04765                      Compound
NAME        Glycolipid(non-reducing N- or O-acylneuraminyl residue)
DBLINKS     PubChem: 7332
///
ENTRY       C04767                      Compound
NAME        O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate
FORMULA     C14H29N6O11P
MASS        488.1632
REACTION    R04222 R06365
PATHWAY     ko00521  Streptomycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.2.27
DBLINKS     PubChem: 7334
            ChEBI: 17265
            3DMET: B01786
            NIKKAJI: J2.753.589E
ATOM        32
            1   C1y C    22.2119  -16.5955
            2   C1y C    21.0179  -15.9082
            3   C1y C    23.4059  -15.9082
            4   O2a O    22.2002  -18.2147
            5   C1y C    21.0179  -14.5277
            6   N1b N    19.8238  -16.5955
            7   C1y C    23.4059  -14.5277
            8   O1a O    24.5999  -16.5955
            9   C1y C    20.8898  -19.3331
            10  C1y C    22.2119  -13.8347
            11  O1a O    19.8938  -13.7121
            12  C2c C    18.6298  -15.9140
            13  O2b O    24.6116  -13.8347
            14  C1y C    20.4588  -20.7134
            15  O2x O    19.7715  -18.5176
            16  N1b N    22.2002  -12.4544
            17  N1a N    17.4358  -16.6013
            18  N2a N    18.6298  -14.5394
            19  P1b P    25.9862  -13.8347
            20  C1z C    19.0842  -20.7134
            21  O1a O    21.4315  -21.6220
            22  C1y C    18.6474  -19.3331
            23  C2c C    21.0121  -11.7671
            24  O1c O    25.9804  -15.2150
            25  O1c O    27.3665  -13.8347
            26  O1c O    25.9804  -12.4544
            27  C1b C    18.2629  -21.8201
            28  O1a O    19.7015  -21.9483
            29  C1a C    17.4474  -18.6341
            30  N1a N    19.8181  -12.4544
            31  N2a N    21.0121  -10.3866
            32  O1a O    16.8826  -21.6686
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Down
            13    9  14 1
            14    9  15 1
            15   10  16 1 #Up
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   16  23 1
            23   19  24 1
            24   19  25 1
            25   19  26 2
            26   20  27 1 #Up
            27   20  28 1
            28   22  29 1 #Down
            29   23  30 1
            30   23  31 2
            31   27  32 1
            32    7  10 1
            33   20  22 1
///
ENTRY       C04768                      Compound
NAME        [Hydroxymethylglutaryl-CoA reductase (NADPH)] phosphate
FORMULA     C4H7N2O6PR2
REACTION    R04542 R04555
ENZYME      2.7.11.31       3.1.3.47
DBLINKS     PubChem: 7335
ATOM        15
            1   C1c C    34.1346  -20.9583
            2   C5a C    32.9182  -21.6626
            3   N1b N    34.1346  -19.5615
            4   C1b C    35.3395  -21.6626
            5   N1b N    31.7076  -20.9583
            6   O5a O    32.9182  -23.0653
            7   C5a C    32.9182  -18.8630
            8   O2b O    36.5502  -20.9583
            9   R   R    30.4970  -21.6626
            10  O5a O    32.9182  -17.4661
            11  R   R    31.7076  -19.5615
            12  P1b P    37.9502  -20.9583
            13  O1c O    37.9502  -22.3583
            14  O1c O    39.3502  -20.9583
            15  O1c O    37.9502  -19.5583
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   12  14 1
            14   12  15 2
///
ENTRY       C04771                      Compound
NAME        (S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate;
            L-Mimosine
FORMULA     C8H10N2O4
MASS        198.0641
REACTION    R04350
ENZYME      3.5.1.61
DBLINKS     CAS: 500-44-7
            PubChem: 7336
            ChEBI: 29063
            KNApSAcK: C00001383
            NIKKAJI: J9.396C
ATOM        14
            1   C8y C    18.0559  -18.9715
            2   C8y C    16.8306  -19.6835
            3   C8x C    18.0559  -17.5601
            4   O1a O    19.2621  -19.6643
            5   C8x C    15.6244  -18.9715
            6   O5x O    16.8241  -21.0822
            7   N4y N    16.8306  -16.8607
            8   C8x C    15.6244  -17.5601
            9   C1b C    16.8241  -15.4685
            10  C1c C    18.0302  -14.7694
            11  C6a C    19.2427  -15.4685
            12  N1a N    18.0302  -13.3771
            13  O6a O    19.2427  -16.8607
            14  O6a O    20.4489  -14.7694
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
            14    7   8 1
///
ENTRY       C04772                      Compound
NAME        1,6-alpha-D-Mannosyl-1,6-alpha-D-mannosyloligosaccharide
FORMULA     C18H31O16(C12H20O10)n
REMARK      Same as: G10509
REACTION    R06046
ENZYME      2.4.1.199
DBLINKS     PubChem: 7337
ATOM        57
            1   C1y C     1.7517    0.4069
            2   C1y C     1.7517    0.9931
            3   O2a O     0.9000   -0.0448
            4   C1y C     2.2552    0.1103
            5   O2x O     2.2552    1.2828
            6   C1b C     1.2897    1.2690
            7   C1y C     0.4000   -0.3379
            8   C1y C     2.7655    0.4069
            9   O1a O     2.2586   -0.4069
            10  C1y C     2.7655    0.9931
            11  O1a O     1.2897    1.7517
            12  O2x O    -0.1103   -0.0448
            13  C1y C     0.4000   -0.9207
            14  O1a O     3.2655    0.1207
            15  O2a O     3.2655    1.2862
            16  C1y C    -0.6138   -0.3379
            17  C1y C    -0.1103   -1.2172
            18  O1a O     0.9724   -1.1483
            19  C1y C     3.7690    1.5724
            20  C1b C    -1.1138   -0.0448
            21  C1y C    -0.6138   -0.9207
            22  O1a O    -0.1103   -1.8000
            23  C1y C     3.7690    2.1586
            24  C1y C     4.2724    1.2759
            25  O2a O    -1.6448   -0.3931
            26  O1a O    -1.1138   -1.2103
            27  O2x O     4.2724    2.4483
            28  C1b C     3.2655    2.4483
            29  C1y C     4.7793    1.5724
            30  O1a O     4.2690    0.6966
            31  C1y C    -2.1207   -0.7379
            32  C1y C     4.7793    2.1586
            33  O1a O     3.2655    3.0276
            34  O1a O     5.3828    1.3000
            35  O2x O    -2.6276   -0.4483
            36  C1y C    -2.1207   -1.3241
            37  O1a O     5.2793    2.4517
            38  C1y C    -3.1276   -0.7379
            39  C1y C    -2.6276   -1.6207
            40  O1a O    -1.5379   -1.6035
            41  Z   *     6.1414    2.4517
            42  C1b C    -3.6310   -0.4483
            43  C1y C    -3.1276   -1.3241
            44  O1a O    -2.6034   -2.1517
            45  O2a O    -4.1207   -0.7759
            46  O1a O    -3.6310   -1.6138
            47  C1y C    -4.6207   -1.0690
            48  O2x O    -5.1310   -0.7759
            49  C1y C    -4.6207   -1.6552
            50  C1y C    -5.6310   -1.0690
            51  C1y C    -5.1310   -1.9483
            52  O1a O    -4.0828   -2.1172
            53  C1y C    -5.6310   -1.6552
            54  C1b C    -6.1310   -0.7759
            55  O1a O    -5.1172   -2.6655
            56  O1a O    -6.1345   -1.9414
            57  O1a O    -6.1310   -0.1966
BOND        61
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Up
            18   19  15 1 #Down
            19   16  20 1 #Up
            20   16  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1 #Down
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Down
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Up
            40   37  41 1
            41   38  42 1 #Up
            42   38  43 1
            43   39  44 1 #Up
            44   42  45 1
            45   43  46 1 #Down
            46   47  45 1 #Down
            47   47  48 1
            48   47  49 1
            49   48  50 1
            50   49  51 1
            51   49  52 1 #Up
            52   50  53 1
            53   50  54 1 #Up
            54   51  55 1 #Up
            55   53  56 1 #Down
            56   54  57 1
            57    8  10 1
            58   17  21 1
            59   29  32 1
            60   39  43 1
            61   51  53 1
BRACKET     1     1.4000   -0.1207    1.4000    0.5207
            1     5.7000    2.7897    5.7000    2.1379
            1  n
  ORIGINAL  1    1   2   4   5   6   8   9  10  11  14  15  19  23  24  27  28
            1   29  30  32  33  34  37
  REPEAT    1
///
ENTRY       C04773                      Compound
NAME        3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate;
            5-Pyridoxate;
            5-Pyridoxic acid
FORMULA     C8H9NO4
MASS        183.0532
REACTION    R04570 R04593
PATHWAY     ko00750  Vitamin B6 metabolism
ENZYME      1.14.12.5
DBLINKS     PubChem: 7338
            ChEBI: 16409 30960
            3DMET: B00745
            NIKKAJI: J458.723E
ATOM        13
            1   C8y C    18.6355  -17.6378
            2   C8y C    17.3602  -16.8561
            3   C8y C    19.7900  -16.8561
            4   C1b C    18.6355  -19.0290
            5   C8x C    17.3602  -15.4456
            6   C6a C    16.1483  -17.5421
            7   C8y C    19.7900  -15.4456
            8   O1a O    21.0017  -17.5486
            9   O1a O    17.5637  -19.7214
            10  N5x N    18.5655  -14.7469
            11  O6a O    14.9495  -16.8369
            12  O6a O    16.1483  -18.8697
            13  C1a C    20.9954  -14.7404
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  10 2
///
ENTRY       C04775                      Compound
NAME        D-Galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-R
FORMULA     C18H31O16R
REACTION    R04431
ENZYME      2.4.1.179
DBLINKS     PubChem: 7339
            ChEBI: 17227
ATOM        35
            1   C1y C     0.2207    0.5621
            2   O2a O     0.8724    0.9414
            3   C1y C     0.2207   -0.1966
            4   O2x O    -0.4379    0.9379
            5   C1y C     1.5207    1.3138
            6   C1y C    -0.4379   -0.5793
            7   O1a O     0.8724   -0.5690
            8   C1y C    -1.0862    0.5621
            9   C1y C     1.5207    2.0724
            10  C1y C     2.1724    0.9310
            11  O2a O    -0.4379   -1.3276
            12  C1y C    -1.0862   -0.1966
            13  C1b C    -1.7345    0.9379
            14  O2x O     2.1724    2.4483
            15  C1b C     0.8724    2.4483
            16  C1y C     2.8310    1.3138
            17  O1a O     2.1690    0.1793
            18  C1y C    -1.0862   -1.7035
            19  O1a O    -1.7379   -0.5655
            20  O1a O    -1.7345    1.6897
            21  C1y C     2.8310    2.0724
            22  O1a O     0.8724    3.1966
            23  O1a O     3.4793    0.9414
            24  O2x O    -1.7448   -1.3276
            25  C1y C    -1.0862   -2.4621
            26  O2a O     3.4793    2.4483
            27  C1y C    -2.3931   -1.7035
            28  C1y C    -1.7448   -2.8448
            29  O1a O    -0.4379   -2.8345
            30  R   R     4.3621    2.1138
            31  C1y C    -2.3931   -2.4621
            32  C1b C    -3.0448   -1.3276
            33  O1a O    -1.7483   -3.5966
            34  O1a O    -3.0448   -2.8345
            35  O1a O    -3.0448   -0.5793
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1 #Up
            11    6  12 1
            12    8  13 1 #Up
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Up
            17   18  11 1 #Up
            18   12  19 1 #Up
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   16  23 1 #Down
            23   18  24 1
            24   18  25 1
            25   21  26 1 #Up
            26   24  27 1
            27   25  28 1
            28   25  29 1 #Down
            29   26  30 1
            30   27  31 1
            31   27  32 1 #Up
            32   28  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1
            35    8  12 1
            36   16  21 1
            37   28  31 1
///
ENTRY       C04776                      Compound
NAME        Peptide
            beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-L-serine;
            T antigen
FORMULA     C18H29N3O13R2
REMARK      Same as: G00024
REACTION    R04527
ENZYME      3.2.1.97
DBLINKS     PubChem: 7340
            ChEBI: 16981
            NIKKAJI: J816.207G
ATOM        36
            1   C1y C    36.2286  -22.3937
            2   C1y C    37.4422  -21.6885
            3   O2a O    36.2221  -23.7727
            4   C1y C    35.0275  -21.6885
            5   C1y C    37.4422  -20.2904
            6   N1b N    39.0753  -22.5463
            7   C1y C    35.0275  -24.4716
            8   C1y C    35.0275  -20.2904
            9   O1a O    33.8330  -22.3747
            10  O2x O    36.2286  -19.6041
            11  O2a O    38.6369  -19.5978
            12  C5a C    39.0816  -23.9315
            13  O2x O    33.8138  -23.7789
            14  C1y C    35.0275  -25.8696
            15  C1b C    33.8330  -19.6041
            16  C1b C    39.8187  -18.9051
            17  C1a C    40.2763  -24.6115
            18  O5a O    37.8806  -24.6178
            19  C1y C    32.6191  -24.4716
            20  C1y C    33.8138  -26.5750
            21  O1a O    36.2286  -26.5558
            22  O1a O    33.8330  -18.2189
            23  C1c C    41.0198  -19.5978
            24  C1y C    32.6191  -25.8696
            25  C1b C    31.4247  -23.7789
            26  O1a O    33.8138  -27.9539
            27  C5a C    42.2270  -18.9051
            28  N1b N    41.0198  -20.9831
            29  O1a O    31.4182  -26.5495
            30  O1a O    31.4247  -22.3937
            31  N1b N    43.4217  -19.6041
            32  O5a O    42.2270  -17.5389
            33  R   R    44.6341  -18.9041
            34  C5a C    42.2322  -21.6831
            35  R   R    42.2322  -23.0831
            36  O5a O    43.4446  -20.9831
BOND        37
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1 #Down
            21   15  22 1
            22   16  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1 #Up
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1 #Up
            29   25  30 1
            30   27  31 1
            31   27  32 2
            32    8  10 1
            33   20  24 1
            34   31  33 1
            35   28  34 1
            36   34  35 1
            37   34  36 2
///
ENTRY       C04777                      Compound
NAME        High-mannose glycopeptide containing -{Man(GlcNAc)2}Asn-
DBLINKS     PubChem: 7341
///
ENTRY       C04778                      Compound
NAME        N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole;
            alpha-Ribazole 5'-phosphate
FORMULA     C14H19N2O7P
MASS        358.093
REACTION    R04148 R04594
PATHWAY     ko00740  Riboflavin metabolism
            ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.2.21        3.1.3.73
DBLINKS     CAS: 975-91-7
            PubChem: 7342
            ChEBI: 16837
            PDB-CCD: RBZ
            NIKKAJI: J863.623K
ATOM        24
            1   O2x O    28.6368  -11.4603
            2   C1y C    29.0841  -12.7870
            3   C1y C    30.4841  -12.8415
            4   C1y C    30.9019  -11.4353
            5   C1y C    29.7603  -10.6250
            6   C8y C    26.3900  -15.6100
            7   C8y C    26.3900  -14.2100
            8   C8x C    25.2000  -16.2400
            9   C8x C    25.2000  -13.5800
            10  C8y C    24.0800  -15.6100
            11  C8y C    24.0800  -14.2100
            12  C1a C    23.0300  -16.2400
            13  C1a C    22.9600  -13.5800
            14  N5x N    27.7215  -16.0426
            15  C8x C    28.5444  -14.9100
            16  N4y N    27.7215  -13.7774
            17  C1b C    29.7449   -9.2400
            18  O1a O    31.2725  -13.9429
            19  O1a O    32.2040  -10.9853
            20  O2b O    28.5286   -8.5557
            21  P1b P    27.3542   -9.2514
            22  O1c O    26.1418   -9.9514
            23  O1c O    28.0600  -10.4582
            24  O1c O    26.6465   -8.0414
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   10  11 1
            14    6  14 1
            15   14  15 2
            16   15  16 1
            17    7  16 1
            18    2  16 1 #Up
            19    5  17 1 #Down
            20    3  18 1 #Up
            21    4  19 1 #Up
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   21  23 2
            26   21  24 1
///
ENTRY       C04779                      Compound
NAME        rRNA containing a single residue of 2'-O-methyladenosine
FORMULA     C11H16N5O7P(C5H8O6PR)n(C5H8O6PR)n
REACTION    R01675
ENZYME      2.1.1.66
DBLINKS     PubChem: 7343
ATOM        50
            1   C1y C    18.3400  -23.0300
            2   C1y C    19.7400  -23.0300
            3   C1y C    20.1600  -21.7000
            4   C1y C    19.0400  -20.8600
            5   O2x O    17.9200  -21.7000
            6   O2b O    20.7200  -24.0100
            7   C1b C    17.1500  -23.7300
            8   R   R    18.3400  -19.6700
            9   O2b O    15.7500  -23.7300
            10  P1b P    14.3500  -23.7300
            11  O1c O    14.3500  -25.1300
            12  O1c O    14.3500  -22.3300
            13  O1c O    12.9500  -23.7300
            14  C1y C    27.6500  -23.3100
            15  C1y C    29.0500  -23.3100
            16  C1y C    29.4700  -21.9800
            17  C1y C    28.3500  -21.1400
            18  O2x O    27.2300  -21.9800
            19  O2b O    29.8200  -24.1500
            20  C1b C    26.4600  -24.0100
            21  O2b O    25.0600  -24.0100
            22  P1b P    23.6600  -24.0100
            23  O1c O    23.6600  -25.4100
            24  O1c O    23.6600  -22.6100
            25  C1y C    36.3300  -23.4500
            26  C1y C    37.7300  -23.4500
            27  C1y C    38.1500  -22.1200
            28  C1y C    37.0300  -21.2800
            29  O2x O    35.9100  -22.1200
            30  O1a O    38.7100  -24.4300
            31  C1b C    35.1400  -24.1500
            32  R   R    36.3300  -20.0900
            33  O2b O    33.7400  -24.1500
            34  P1b P    32.3400  -24.1500
            35  O1c O    32.3400  -25.5500
            36  O1c O    32.3400  -22.7500
            37  C8y C    26.6000  -18.0600
            38  C8y C    26.6000  -19.4600
            39  N5x N    25.4100  -20.1600
            40  C8x C    24.1500  -19.4600
            41  N5x N    24.1500  -18.0600
            42  C8y C    25.4100  -17.3600
            43  N4y N    27.9300  -19.8800
            44  C8x C    28.7700  -18.7600
            45  N5x N    27.9300  -17.6400
            46  N1a N    25.4100  -15.9600
            47  O1a O    21.1499  -20.7101
            48  O2a O    30.2499  -20.8501
            49  O1a O    39.1399  -21.1301
            50  C1a C    29.7476  -19.4978
BOND        54
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     2   6 1 #Down
            7     1   7 1 #Up
            8     4   8 1 #Up
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   10  13 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   14  18 1
            19   15  19 1 #Down
            20   14  20 1 #Up
            21   20  21 1
            22   21  22 1
            23   22  23 2
            24   22  24 1
            25   22   6 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   25  29 1
            31   26  30 1 #Down
            32   25  31 1 #Up
            33   28  32 1 #Up
            34   31  33 1
            35   33  34 1
            36   34  35 2
            37   34  36 1
            38   34  19 1
            39   37  38 2
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   37  42 1
            45   38  43 1
            46   43  44 1
            47   44  45 2
            48   37  45 1
            49   42  46 1
            50   17  43 1 #Up
            51    3  47 1 #Down
            52   16  48 1 #Down
            53   27  49 1 #Down
            54   48  50 1
BRACKET     1    14.0000  -26.3900   14.0000  -19.0400
            1    22.1200  -19.0400   22.1200  -26.3900
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  48
  REPEAT    1
            2    31.9900  -26.8100   31.9900  -19.4600
            2    40.1100  -19.4600   40.1100  -26.8100
            2  n
  ORIGINAL  2   25  26  27  28  29  30  31  32  33  34  35  36  50
  REPEAT    2
///
ENTRY       C04780                      Compound
NAME        8-[(1R,2R)-3-Oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate;
            OPC-8:0
FORMULA     C18H30O3
MASS        294.2195
REACTION    R03401 R07887
PATHWAY     ko00592  alpha-Linolenic acid metabolism
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
ENZYME      1.3.1.42        6.2.1.-
DBLINKS     PubChem: 7344
            ChEBI: 15720
            KNApSAcK: C00000366
            3DMET: B01787
            NIKKAJI: J1.078.810B
ATOM        21
            1   C1y C     8.3691   -6.9150
            2   C1y C     8.3794   -6.0874
            3   C1x C     7.5794   -7.1633
            4   C1b C     9.0829   -7.3391
            5   C5x C     7.5932   -5.8288
            6   C1b C     9.0932   -5.6736
            7   C1x C     7.1036   -6.4839
            8   C1b C     9.8036   -6.9322
            9   O5x O     7.3725   -5.0253
            10  C2b C     9.8036   -6.0943
            11  C1b C    10.5105   -7.3495
            12  C2b C    10.6346   -6.0943
            13  C1b C    11.2346   -6.9460
            14  C1b C    11.3518   -5.6770
            15  C1b C    11.9415   -7.3633
            16  C1a C    12.0622   -6.0977
            17  C1b C    12.6622   -6.9598
            18  C1b C    13.3691   -7.3805
            19  C6a C    14.0932   -6.9701
            20  O6a O    14.8036   -7.3908
            21  O6a O    14.0898   -6.1426
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    5   7 1
///
ENTRY       C04781                      Compound
NAME        Glycoprotein(non-reducing N- or O-acylneuraminyl residue)
DBLINKS     PubChem: 7345
///
ENTRY       C04783                      Compound
NAME        cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate;
            Phthalate-4,5-cis-dihydrodiol
FORMULA     C8H8O6
MASS        200.0321
REACTION    R03630 R05275
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.64        1.14.12.7
DBLINKS     CAS: 130073-64-2
            PubChem: 7346
            ChEBI: 17692
            NIKKAJI: J478.875C
ATOM        14
            1   C2y C    29.5354  -15.7145
            2   C2y C    29.5407  -17.1267
            3   C2x C    28.3301  -15.0205
            4   C6a C    30.7480  -15.0176
            5   C2x C    28.3180  -17.8295
            6   C6a C    30.7546  -17.8238
            7   C1y C    27.1074  -15.7232
            8   O6a O    31.9519  -15.7207
            9   O6a O    30.7385  -13.6214
            10  C1y C    27.0903  -17.1199
            11  O6a O    30.7475  -19.2148
            12  O6a O    31.9558  -17.1188
            13  O1a O    25.9057  -15.0122
            14  O1a O    25.8828  -17.8139
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1 #Up
            13   10  14 1 #Up
            14    7  10 1
///
ENTRY       C04785                      Compound
NAME        13(S)-HPOT;
            (9Z,11E,14Z)-(13S)-13-Hydroperoxyoctadeca-9,11,14-trienoic acid;
            (9Z,11E,14Z)-(13S)-Hydroperoxyoctadeca-(9,11,14)-trienoate;
            13(S)-HpOTrE
FORMULA     C18H30O4
MASS        310.2144
REMARK
REACTION    R04521 R07863 R07869 R07870 R07871
PATHWAY     ko00592  alpha-Linolenic acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.13.11.12      4.2.1.92
DBLINKS     PubChem: 7348
            ChEBI: 15656
            LIPIDMAPS: LMFA01040067
            3DMET: B01788
            NIKKAJI: J2.753.619K
ATOM        22
            1   C1c C     2.3034    0.8172
            2   C2b C     2.3034    0.0690
            3   C2b C     2.9517    1.1931
            4   O2a O     1.6517    1.1931
            5   C2b C     1.6517   -0.3069
            6   C2b C     2.9517    1.9448
            7   O1a O     1.6517    1.9448
            8   C2b C     1.6517   -1.0552
            9   C1b C     2.3034    2.3172
            10  C2b C     1.0035   -1.4310
            11  C1b C     2.3034    3.0690
            12  C1b C     0.3552   -1.0552
            13  C1a C     1.6517    3.4448
            14  C1b C    -0.2966   -1.4310
            15  C1b C    -0.9448   -1.0552
            16  C1b C    -1.5931   -1.4310
            17  C1b C    -2.2448   -1.0552
            18  C1b C    -2.8931   -1.4310
            19  C1b C    -3.5414   -1.0552
            20  C6a C    -4.1931   -1.4310
            21  O6a O    -4.8414   -1.0552
            22  O6a O    -4.1931   -2.1828
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
///
ENTRY       C04787                      Compound
NAME        Cyanidin 3-rutinoside-5-glucoside
FORMULA     C33H41O20. Cl
MASS        792.188
COMMENT     see also: [CPD:C12646]
DBLINKS     PubChem: 7350
            NIKKAJI: J2.753.621B
ATOM        54
            1   X   Cl   23.4047  -15.2915 #-
            2   C8y C    24.7584  -18.2660
            3   C8y C    24.7524  -19.6584
            4   C8y C    25.9694  -17.5814
            5   O2x O    23.5648  -17.5579 #+
            6   C8x C    23.5531  -20.3428
            7   O2a O    26.1157  -20.4365
            8   C8x C    27.1571  -18.2834
            9   C8x C    25.9694  -16.2006
            10  C8y C    22.3537  -18.2542
            11  C8y C    22.3479  -19.6525
            12  C1y C    27.4554  -21.3374
            13  C8y C    28.3564  -17.5990
            14  C8x C    27.1746  -15.5162
            15  C8x C    21.1486  -17.5522
            16  C8y C    21.1486  -20.3370
            17  O2x O    27.4087  -22.7241
            18  C1y C    28.6841  -20.6881
            19  C8y C    28.3681  -16.2183
            20  C8y C    19.9435  -18.2542
            21  C8x C    19.9435  -19.6525
            22  O2a O    21.1486  -21.7353
            23  C1y C    28.5846  -23.4611
            24  C1y C    29.8600  -21.4251
            25  O1a O    28.7367  -19.3074
            26  O1a O    29.5733  -15.5279
            27  O1a O    18.7382  -17.5522
            28  C1b C    28.5319  -24.8418
            29  C1y C    29.8074  -22.8118
            30  O1a O    31.0828  -20.7758
            31  O2a O    27.3736  -25.4853
            32  O1a O    30.9774  -23.5547
            33  C1y C    25.9869  -24.6313
            34  C1y C    24.7641  -25.2748
            35  O2x O    26.0397  -23.2448
            36  C1y C    23.5999  -24.5376
            37  O1a O    24.7173  -26.6555
            38  C1y C    24.8637  -22.5076
            39  C1y C    23.6467  -23.1628
            40  O1a O    22.4414  -25.2628
            41  C1a C    24.8463  -21.2609
            42  O1a O    22.5350  -22.4956
            43  C1y C    19.9365  -22.4351
            44  O2x O    18.7307  -21.7342
            45  C1y C    17.5184  -22.4341
            46  C1y C    17.5184  -23.8338
            47  C1y C    18.7307  -24.5337
            48  C1y C    19.9430  -23.8338
            49  O1a O    21.0867  -24.4608
            50  O1a O    18.7307  -25.9334
            51  O1a O    16.3062  -24.5337
            52  C1b C    16.3062  -21.7342
            53  O1a O    15.0941  -22.4341
            54  O1a O    29.5639  -18.3070
BOND        58
            1     9  14 2
            2    10  15 1
            3    11  16 1
            4    12  17 1
            5    12  18 1
            6    13  19 2
            7    15  20 2
            8    16  21 2
            9    16  22 1
            10   17  23 1
            11   18  24 1
            12   18  25 1 #Down
            13   19  26 1
            14   20  27 1
            15   23  28 1 #Up
            16   23  29 1
            17   24  30 1 #Up
            18   28  31 1
            19   29  32 1 #Down
            20   33  31 1 #Up
            21   33  34 1
            22   33  35 1
            23   34  36 1
            24   34  37 1 #Down
            25   35  38 1
            26   36  39 1
            27   36  40 1 #Down
            28   38  41 1 #Down
            29   39  42 1 #Up
            30   10  11 2
            31   14  19 1
            32   20  21 1
            33   24  29 1
            34   38  39 1
            35   43  22 1 #Up
            36    2   3 1
            37    2   4 1
            38    2   5 2
            39    3   6 2
            40    3   7 1
            41   43  44 1
            42   44  45 1
            43   45  46 1
            44   46  47 1
            45   47  48 1
            46   48  43 1
            47    4   8 2
            48   48  49 1 #Down
            49    4   9 1
            50   47  50 1 #Up
            51    5  10 1
            52   46  51 1 #Down
            53    6  11 1
            54   45  52 1 #Up
            55   12   7 1 #Up
            56   52  53 1
            57    8  13 1
            58   13  54 1
///
ENTRY       C04788                      Compound
NAME        Glycano-1,3-(N-acetyl-alpha-D-galactosaminyl)-glycoprotein
DBLINKS     PubChem: 7351
///
ENTRY       C04789                      Compound
NAME        Lysosomal-enzyme N-acetyl-D-glucosaminyl-phospho-D-mannose
FORMULA     C14H25NO14PR
REACTION    R04291
ENZYME      2.7.8.17
DBLINKS     PubChem: 7352
ATOM        31
            1   C1y C    19.7104  -18.7819
            2   C1y C    19.7104  -20.1752
            3   O2x O    18.5073  -18.0918
            4   O2b O    20.9008  -18.0918
            5   C1y C    18.5073  -20.8779
            6   N1b N    21.3886  -21.1583
            7   C1y C    17.3105  -18.7819
            8   P1b P    22.2750  -18.0854
            9   C1y C    17.3105  -20.1752
            10  O1a O    18.5009  -22.1882
            11  C5a C    21.3886  -22.5325
            12  C1b C    16.1200  -18.0918
            13  O2b O    23.6553  -18.0854
            14  O1c O    22.2750  -16.7114
            15  O1c O    22.2750  -19.4659
            16  O1a O    16.1136  -20.8590
            17  C1a C    20.3383  -23.2227
            18  O5a O    22.5853  -23.2163
            19  O1a O    14.9232  -18.7819
            20  C1b C    24.9915  -17.2939
            21  C1y C    26.1882  -17.9778
            22  C1y C    26.1882  -19.3708
            23  O2x O    27.3788  -17.2939
            24  C1y C    27.3788  -20.0738
            25  O1a O    24.9915  -20.0547
            26  C1y C    28.5882  -17.9778
            27  C1y C    28.5882  -19.3708
            28  O1a O    27.3788  -21.4542
            29  O2a O    29.7787  -17.2874
            30  O1a O    29.7852  -20.0611
            31  R   R    31.1787  -17.2874
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   13  20 1
            20   21  20 1 #Up
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1 #Down
            25   23  26 1
            26   24  27 1
            27   24  28 1 #Up
            28   26  29 1 #Down
            29   27  30 1 #Up
            30    7   9 1
            31   26  27 1
            32   29  31 1
///
ENTRY       C04790                      Compound
NAME        N-Acetyl-beta-D-mannosaminouronosyl-1,4-lipopolysaccharide
REACTION    R04477
ENZYME      2.4.1.180
DBLINKS     PubChem: 7353
///
ENTRY       C04791                      Compound
NAME        beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-glycoprotein
FORMULA     C14H24NO11R
REACTION    R04596 R05580
ENZYME      2.4.99.1        2.4.99.6
DBLINKS     PubChem: 7354
ATOM        27
            1   C1y C     2.0781   -4.7293
            2   C1y C     2.0781   -5.5585
            3   C1y C     2.7984   -5.9710
            4   C1y C     3.5146   -5.5585
            5   C1y C     3.5146   -4.7293
            6   O2x O     2.7984   -4.3127
            7   O2a O     1.3596   -5.9714
            8   N1b N     4.2294   -5.9705
            9   C1b C     1.3596   -4.3123
            10  O1a O     2.7995   -6.8002
            11  O2a O     4.2294   -4.3132
            12  O1a O     0.6408   -4.7286
            13  C5a C     4.2300   -6.7996
            14  O5a O     4.9489   -7.2158
            15  C1a C     3.5158   -7.2168
            16  R   R     5.0572   -4.3127
            17  C1y C    -0.7958   -6.3875
            18  C1y C    -0.7958   -7.2167
            19  C1y C    -0.0755   -7.6292
            20  C1y C     0.6407   -7.2167
            21  C1y C     0.6407   -6.3875
            22  O2x O    -0.0755   -5.9708
            23  C1b C    -1.5143   -5.9705
            24  O1a O    -1.5143   -7.6295
            25  O1a O    -0.0744   -8.4583
            26  O1a O    -2.2289   -6.3868
            27  O1a O     1.3596   -7.6286
BOND        28
            1    13  14 2
            2     2   7 1 #Down
            3    13  15 1
            4     1   2 1
            5    11  16 1
            6     4   8 1 #Down
            7     2   3 1
            8     1   9 1 #Up
            9     3   4 1
            10    3  10 1 #Up
            11    4   5 1
            12   17  18 1
            13   18  19 1
            14   19  20 1
            15   20  21 1
            16   21  22 1
            17   22  17 1
            18    5  11 1 #Up
            19   17  23 1 #Up
            20    5   6 1
            21   18  24 1 #Up
            22    9  12 1
            23   19  25 1 #Up
            24   21   7 1 #Up
            25    6   1 1
            26   23  26 1
            27    8  13 1
            28   20  27 1 #Down
///
ENTRY       C04792                      Compound
NAME        1-Acyl-2-[(S)-12-hydroxyoleoyl]-sn-glycero-3-phosphocholine
FORMULA     C27H52NO9PR
REMARK
REACTION    R03476
ENZYME      1.14.13.26
DBLINKS     PubChem: 7355
            ChEBI: 16999
ATOM        39
            1   C1c C    24.1851  -21.6087
            2   C1b C    24.1851  -22.9936
            3   O7a O    25.3770  -20.9134
            4   C1b C    22.9873  -20.9192
            5   O2b O    25.3770  -23.6830
            6   C7a C    25.3713  -19.5285
            7   O7a O    22.9873  -19.5345
            8   P1b P    26.6508  -23.6830
            9   C1b C    26.5691  -18.8450
            10  O6a O    24.1792  -18.8450
            11  C7a C    21.7895  -18.8507
            12  O2b O    28.1409  -23.6771
            13  O1c O    26.7326  -22.3800
            14  O1c O    26.7326  -25.1437
            15  C1b C    27.8603  -19.4175
            16  O6a O    20.5974  -19.5461
            17  R   R    21.7427  -17.6880
            18  C1b C    28.8887  -24.7582
            19  C1b C    28.9588  -18.8333
            20  C1b C    30.2793  -24.7465
            21  C1b C    30.1626  -19.5228
            22  N1d N    31.0449  -25.8976 #+
            23  C1b C    31.3604  -18.8275
            24  C1a C    33.0957  -25.9267
            25  C1a C    30.4254  -27.1362
            26  C1a C    32.0382  -27.3582
            27  C1b C    32.5640  -19.5170
            28  C1b C    33.8143  -18.7865
            29  C2b C    33.7852  -17.4486
            30  C2b C    32.5991  -16.7591
            31  C1b C    31.3895  -17.4309
            32  C1c C    30.2092  -16.7240
            33  C1b C    28.9998  -17.4075
            34  O1a O    30.2209  -15.3508
            35  C1b C    27.8078  -16.7006
            36  C1b C    26.6042  -17.3784
            37  C1b C    25.4180  -16.6772
            38  C1b C    24.2085  -17.3491
            39  C1a C    23.0165  -16.6479
BOND        38
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1
            26   23  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1 #Down
            34   33  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
///
ENTRY       C04793                      Compound
NAME        3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione
FORMULA     C19H24O4
MASS        316.1675
REMARK
REACTION    R04597
ENZYME      1.13.11.25
DBLINKS     PubChem: 7356
            ChEBI: 15896
            LIPIDMAPS: LMST02020062
            PDB-CCD: SDT
            3DMET: B00746
            NIKKAJI: J2.055.970E
ATOM        23
            1   C1y C     6.8944  -10.4998
            2   C1z C     6.8909   -9.7033
            3   C1y C     6.2112  -10.8993
            4   C1x C     8.2863  -10.4998
            5   C5x C     7.5817   -9.2969
            6   C1x C     6.2001   -9.3072
            7   C1a C     6.8823   -8.8853
            8   C5x C     5.5093  -10.5067
            9   C1b C     6.2147  -11.6985
            10  C1x C     8.2794   -9.6964
            11  O5x O     7.5782   -8.4694
            12  C1x C     5.5058   -9.7110
            13  O5x O     4.8224  -10.9453
            14  C1b C     5.5238  -12.1022
            15  C8y C     5.5169  -12.8978
            16  C8y C     6.2181  -13.2905
            17  C8y C     4.8295  -13.2974
            18  C8y C     6.2181  -14.0973
            19  O1a O     6.9330  -12.8772
            20  C8x C     4.8364  -14.1008
            21  C8x C     5.5307  -14.5003
            22  O1a O     6.9164  -14.4959
            23  C1a C     4.1127  -12.8890
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    8  13 2
            13    9  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21    5  10 1
            22    8  12 1
            23   20  21 2
            24   18  22 1
            25   17  23 1
///
ENTRY       C04794                      Compound
NAME        3-(4-Deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine;
            3-(4-Deoxy-alpha-L-threo-hex-4-enopyranosyluronic
            acid)-2-acetamido-2-deoxy-D-glucose
FORMULA     C14H21NO11
MASS        379.1115
REMARK      Same as: G10588
REACTION    R02465
ENZYME      4.2.2.1
DBLINKS     PubChem: 7357
            ChEBI: 16126
            NIKKAJI: J2.751.688B
ATOM        26
            1   C1y C    18.2885  -16.5426
            2   C1y C    19.4937  -15.8360
            3   O2a O    18.2823  -18.0515
            4   C1y C    17.1026  -15.8360
            5   C1y C    19.4937  -14.4480
            6   N1b N    20.6796  -16.5236
            7   C1y C    17.0262  -18.7392
            8   C1y C    17.1026  -14.4480
            9   O1a O    15.9101  -16.5174
            10  O2x O    18.2885  -13.7666
            11  O1a O    20.6796  -13.7604
            12  C5a C    22.5087  -15.7333
            13  O2x O    15.8275  -18.0515
            14  C1y C    17.0262  -20.1271
            15  C1b C    15.9101  -13.7666
            16  C1a C    23.6946  -16.4208
            17  O5a O    22.5723  -14.4278
            18  C2y C    14.6352  -18.7392
            19  C1y C    15.8275  -20.8275
            20  O1a O    18.2185  -20.8085
            21  O1a O    15.9101  -12.3914
            22  C2x C    14.6352  -20.1271
            23  C6a C    13.4491  -18.0515
            24  O1a O    15.8213  -22.1965
            25  O6a O    13.4491  -16.6826
            26  O6a O    12.2631  -18.7392
BOND        27
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   18  22 2
            22   18  23 1
            23   19  24 1 #Up
            24   23  25 1
            25   23  26 2
            26    8  10 1
            27   19  22 1
///
ENTRY       C04796                      Compound
NAME        4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
FORMULA     C9H11NO6
MASS        229.0586
REACTION    R02075 R04598 R04599
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      1.13.11.29
DBLINKS     PubChem: 7358
            ChEBI: 16098
            3DMET: B01789
            NIKKAJI: J2.751.701C
ATOM        16
            1   C2c C    17.4385  -17.6873
            2   C1b C    18.6544  -16.9861
            3   C2b C    17.4385  -19.0771
            4   C2b C    16.2289  -16.9796
            5   C1c C    18.6544  -15.5705
            6   C2c C    18.6481  -19.7783
            7   C4a C    15.0129  -17.6744
            8   C6a C    19.7933  -14.7214
            9   N1a N    17.5092  -14.8115
            10  C6a C    19.8640  -19.0771
            11  O1a O    18.6481  -21.1745
            12  O4a O    14.9494  -19.0771
            13  O6a O    19.8310  -13.3189
            14  O6a O    20.9449  -15.4998
            15  O6a O    21.0736  -19.7783
            16  O6a O    19.8640  -17.7444
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   10  16 2
///
ENTRY       C04797                      Compound
NAME        5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
FORMULA     C9H11NO6
MASS        229.0586
REACTION    R02076 R04600 R04601
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      1.13.11.30
DBLINKS     PubChem: 7359
            ChEBI: 17671
            3DMET: B01790
            NIKKAJI: J2.751.703J
ATOM        16
            1   C2c C    16.6443  -17.6472
            2   C1b C    16.6507  -16.2510
            3   C2b C    17.8603  -18.3550
            4   C4a C    15.4347  -18.3484
            5   C1c C    15.8594  -15.0672
            6   C2b C    17.8539  -19.7446
            7   O4a O    15.4347  -19.7446
            8   C6a C    16.3290  -13.7290
            9   N1a N    14.4889  -15.0737
            10  C2c C    19.0699  -20.4460
            11  O6a O    15.5248  -12.5837
            12  O6a O    17.7252  -13.7419
            13  C6a C    20.2795  -19.7446
            14  O1a O    19.0699  -21.8486
            15  O6a O    21.4955  -20.4460
            16  O6a O    20.2795  -18.3484
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 2
            10    8  11 1
            11    8  12 2
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 2
///
ENTRY       C04798                      Compound
NAME        5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone
FORMULA     C10H8ClN3O3
MASS        253.0254
REACTION    R04602
ENZYME      1.13.11.36
DBLINKS     PubChem: 7360
            ChEBI: 17147
            3DMET: B00747
            NIKKAJI: J2.753.649B
ATOM        17
            1   N4y N    17.9869  -16.8810
            2   C8y C    19.2001  -17.5742
            3   C8y C    17.9869  -15.4690
            4   N5x N    16.7676  -17.5935
            5   C8y C    19.2064  -18.9733
            6   C8x C    20.4003  -16.8810
            7   C8y C    16.7676  -14.7694
            8   O5x O    19.1936  -14.7694
            9   C8x C    15.5543  -16.8810
            10  C8y C    20.4066  -19.6795
            11  O1a O    17.9934  -19.6730
            12  C8x C    21.6133  -17.5679
            13  C8y C    15.5543  -15.4690
            14  X   Cl   16.7610  -13.3765
            15  C8x C    21.6198  -18.9670
            16  O1a O    20.4131  -21.0722
            17  N1a N    14.3478  -14.7694
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17    9  13 1
            18   12  15 2
///
ENTRY       C04799                      Compound
NAME        Colominic acid(non-reducing N- or O-acylneuraminyl residue);
            Colominate
FORMULA     (C22H34N2O16)n
REACTION    R01119
DBLINKS     PubChem: 7361
ATOM        42
            1   C1z C    29.1594  -22.1773
            2   O2x O    27.9759  -21.4236
            3   O2a O    30.4230  -22.7601
            4   C1x C    29.1594  -23.7039
            5   C6a C    30.1315  -21.0943
            6   C1y C    26.7811  -22.1773
            7   C1c C    31.6523  -23.4568
            8   C1y C    27.9759  -24.4702
            9   O6a O    31.4636  -21.4806
            10  O6a O    29.7598  -19.6248
            11  C1y C    26.7811  -23.7039
            12  C1c C    25.5862  -21.4236
            13  C1c C    31.7209  -24.9832
            14  C1b C    32.8014  -22.6207
            15  O1a O    27.9759  -25.9904
            16  N1b N    25.5862  -24.4702
            17  C1b C    25.5918  -19.8970
            18  O1a O    24.3969  -22.1773
            19  C1y C    32.9502  -25.6673
            20  O1a O    30.5659  -25.8067
            21  O1a O    34.0249  -23.3047
            22  C5a C    25.5918  -25.9840
            23  C1b C    26.7811  -19.1307
            24  Z   *    23.4169  -19.5507
            25  C1y C    33.0187  -27.1875
            26  O2x O    34.1050  -24.8438
            27  C1a C    24.4083  -26.7440
            28  O5a O    26.7753  -26.7378
            29  O1a O    27.9703  -19.8843
            30  C1y C    34.2479  -27.8842
            31  N1b N    31.8638  -28.0236
            32  C1z C    35.3228  -25.5280
            33  C1x C    35.3971  -27.0482
            34  O1a O    34.3222  -29.4043
            35  C5a C    31.9439  -29.5373
            36  C6a C    36.2434  -24.3879
            37  O1a O    36.6607  -25.8383
            38  C1a C    30.7947  -30.3670
            39  O5a O    33.1616  -30.2214
            40  O6a O    37.5927  -24.6982
            41  O6a O    35.8030  -22.9438
            42  Z   *    38.6389  -25.8383
BOND        43
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   11  16 1 #Up
            16   12  17 1
            17   12  18 1 #Down
            18   19  13 1
            19   13  20 1 #Down
            20   14  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1 #Down
            24   19  25 1
            25   19  26 1 #Down
            26   22  27 1
            27   22  28 2
            28   23  29 1
            29   25  30 1
            30   25  31 1 #Up
            31   26  32 1
            32   30  33 1
            33   30  34 1 #Down
            34   31  35 1
            35   32  36 1 #Up
            36   32  37 1 #Down
            37   35  38 1
            38   35  39 2
            39   36  40 1
            40   36  41 2
            41   37  42 1
            42    8  11 1
            43   32  33 1
BRACKET     1    24.7100  -20.5100   24.7100  -18.9700
            1    37.5900  -25.2700   37.5900  -26.7400
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  25  26  27  28  29  30  31  32  33
            1   34  35  36  37  38  39  40  41
  REPEAT    1
///
ENTRY       C04800                      Compound
NAME        D-Glucuronyl-N-acetyl-1,3-beta-D-galactosaminylproteoglycan
FORMULA     C41H63N3O34R2
REACTION    R04603
ENZYME      2.4.1.175
DBLINKS     PubChem: 7362
ATOM        80
            1   C1y C    27.3838   -9.2526
            2   C1y C    27.3838  -10.6048
            3   O2a O    28.5661   -8.5736
            4   O2x O    26.2317   -8.5736
            5   C1y C    26.2317  -11.2655
            6   O1a O    28.5661  -11.2655
            7   C1b C    29.8212   -9.3013
            8   C1x C    25.0494   -9.2526
            9   C1y C    25.0494  -10.6048
            10  O1a O    26.2317  -12.6116
            11  C1c C    31.0700   -8.5736
            12  O2a O    23.8975  -11.2655
            13  C5a C    32.3372   -9.3013
            14  N1b N    31.0700   -7.1306
            15  N1b N    33.5923   -8.5736
            16  O5a O    32.3372  -10.7564
            17  C5a C    32.3372   -6.4031
            18  R   R    34.8413   -9.3013
            19  O5a O    32.3372   -4.9540
            20  R   R    33.5923   -7.1306
            21  C1y C    22.6854  -11.9653
            22  O2x O    21.4673  -11.2621
            23  C1y C    20.2553  -11.9619
            24  C1y C    20.2553  -13.3615
            25  C1y C    21.4732  -14.0648
            26  C1y C    22.6854  -13.3649
            27  O2a O    21.4732  -15.4644
            28  C1y C    20.2612  -16.1642
            29  C1b C    19.0432  -11.2621
            30  O1a O    19.0432   -9.8627
            31  O2x O    19.0245  -15.4499
            32  C1y C    17.8124  -16.1494
            33  C1y C    17.8121  -17.5490
            34  C1y C    19.0486  -18.2634
            35  C1y C    20.2609  -17.5638
            36  C1b C    16.6003  -15.4496
            37  O1a O    16.6003  -14.0499
            38  O1a O    19.0432  -14.0614
            39  O1a O    16.6000  -18.2488
            40  O2a O    19.0486  -19.6630
            41  O1a O    23.8975  -14.0648
            42  O1a O    21.4729  -18.2636
            43  C1y C    17.8351  -20.3636
            44  O2x O    16.6518  -19.6806
            45  C1y C    15.4383  -20.3814
            46  C1y C    15.4385  -21.7826
            47  C1y C    16.6219  -22.4656
            48  C1y C    17.8353  -21.7648
            49  C6a C    14.2250  -19.6808
            50  O6a O    14.2250  -18.2797
            51  O6a O    13.0115  -20.3814
            52  O1a O    16.6219  -23.8669
            53  O2a O    14.2252  -22.4833
            54  O1a O    19.0488  -22.4654
            55  C1y C    13.0128  -23.1833
            56  O2x O    11.7999  -22.4830
            57  C1y C    10.5874  -23.1830
            58  C1y C    10.5874  -24.5830
            59  C1y C    11.8003  -25.2833
            60  C1y C    13.0128  -24.5833
            61  C1b C     9.3750  -22.4830
            62  O1a O     9.3750  -21.0830
            63  N1b N    14.2252  -25.2833
            64  C5a C    14.2252  -26.6833
            65  O5a O    13.0128  -27.3833
            66  C1a C    15.4376  -27.3833
            67  O1a O     9.3750  -25.2830
            68  O2a O    11.8003  -26.6833
            69  C1y C    10.5879  -27.3833
            70  O2x O     9.3563  -26.6723
            71  C1y C     8.1438  -27.3723
            72  C1y C     8.1439  -28.7723
            73  C1y C     9.3755  -29.4833
            74  C1y C    10.5879  -28.7833
            75  C6a C     6.9314  -26.6723
            76  O6a O     6.9314  -25.2723
            77  O6a O     5.7190  -27.3723
            78  O1a O     6.9315  -29.4723
            79  O1a O    11.8003  -29.4833
            80  O1a O     9.3755  -30.8833
BOND        85
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 1 #Down
            12   11  13 1
            13   11  14 1 #Down
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 2
            19   17  20 1
            20    8   9 1
            21   21  12 1 #Up
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   21  26 1
            28   25  27 1 #Up
            29   28  27 1 #Up
            30   23  29 1 #Up
            31   29  30 1
            32   28  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   28  35 1
            38   32  36 1 #Up
            39   36  37 1
            40   24  38 1 #Up
            41   33  39 1 #Up
            42   34  40 1 #Up
            43   26  41 1 #Down
            44   35  42 1 #Down
            45   43  40 1 #Up
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   43  48 1
            52   45  49 1 #Up
            53   49  50 1
            54   49  51 2
            55   47  52 1 #Up
            56   46  53 1 #Down
            57   48  54 1 #Down
            58   55  53 1 #Up
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  59 1
            63   59  60 1
            64   55  60 1
            65   57  61 1 #Up
            66   61  62 1
            67   60  63 1 #Down
            68   63  64 1
            69   64  65 2
            70   64  66 1
            71   58  67 1 #Up
            72   59  68 1 #Up
            73   69  68 1 #Up
            74   69  70 1
            75   70  71 1
            76   71  72 1
            77   72  73 1
            78   73  74 1
            79   69  74 1
            80   71  75 1 #Up
            81   75  76 1
            82   75  77 2
            83   72  78 1 #Down
            84   74  79 1 #Down
            85   73  80 1 #Up
///
ENTRY       C04801                      Compound
NAME        [3-Methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)];
            Holo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)];
            Biotin-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)];
            Holo-[methylcrotonoyl-CoA-carboxylase];
            Biotin-[methylcrotonoyl-CoA-carboxylase]
FORMULA     C17H27N5O4SR2
REACTION    R04604
ENZYME      6.3.4.11
DBLINKS     PubChem: 7363
ATOM        29
            1   C1y C    15.0650  -15.1250
            2   C1y C    12.7007  -15.1133
            3   C1y C    15.0592  -16.4853
            4   N1x N    15.0650  -13.7415
            5   C1x C    12.6948  -16.4736
            6   N1x N    12.7007  -13.7415
            7   S2x S    13.8682  -17.1625
            8   C1b C    16.2267  -17.1625
            9   C5x C    13.8858  -13.0643
            10  C1b C    17.4118  -16.4968
            11  O5x O    13.8625  -11.6923
            12  C1b C    18.5911  -17.1740
            13  C1b C    19.7762  -16.5027
            14  C5a C    20.9437  -17.1799
            15  N1b N    22.1288  -16.4968
            16  O5a O    20.9380  -18.5460
            17  C1b C    23.3022  -17.1625
            18  C1b C    24.4816  -16.4853
            19  C1b C    25.6607  -17.1566
            20  C1b C    26.8284  -16.4736
            21  C1c C    28.0077  -17.1508
            22  C5a C    29.1869  -16.4677
            23  N1b N    28.0018  -18.5169
            24  N1b N    30.3662  -17.1508
            25  O5a O    29.1752  -15.1075
            26  C5a C    29.2084  -19.2205
            27  R   R    29.2023  -20.6172
            28  O5a O    30.4211  -18.5274
            29  R   R    31.5769  -16.4541
BOND        30
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1 #Down
            5     4   9 1
            6     8  10 1
            7     9  11 2
            8    10  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   14  16 2
            13   15  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   21  23 1 #Up
            20   22  24 1
            21   22  25 2
            22    5   7 1
            23    6   9 1
            24   23  26 1
            25    1   2 1
            26   26  27 1
            27    1   3 1
            28   26  28 2
            29    1   4 1
            30   24  29 1
///
ENTRY       C04802                      Compound
NAME        m7G(5')pppRm-RNA (mRNA containing a 2'-O-methylpurine cap)
FORMULA     C22H36N5O23P4R2(C5H8O6PR)n
REACTION    R03922
ENZYME      2.1.1.57
DBLINKS     PubChem: 7364
ATOM        69
            1   C1y C    34.4400  -24.6400
            2   C1y C    34.0200  -23.3800
            3   C1y C    35.7700  -24.6400
            4   O2b O    33.5300  -26.3200
            5   O2x O    35.0700  -22.6800
            6   C1b C    33.3900  -22.1200
            7   C1y C    36.1200  -23.4500
            8   O1a O    36.5400  -25.6900
            9   P1b P    33.5300  -27.6500
            10  O2b O    32.0600  -22.1200
            11  R   R    37.3800  -23.0300
            12  O2b O    36.1200  -27.6500
            13  O1c O    33.5300  -28.9100
            14  O1c O    32.2000  -27.6500
            15  P1b P    29.9600  -22.1200
            16  C1b C    37.5200  -27.6500
            17  O2b O    29.9600  -20.7900
            18  O1c O    29.9600  -23.3800
            19  O1c O    28.6300  -22.1200
            20  C1y C    38.4300  -28.9800
            21  C1y C    29.9600  -19.5300
            22  C1y C    38.8500  -30.1700
            23  O2x O    39.4800  -28.2100
            24  C1y C    29.5400  -18.2700
            25  C1y C    31.2900  -19.5300
            26  C1y C    40.1800  -30.1700
            27  O1a O    37.9400  -31.5700
            28  C1y C    40.5300  -28.9800
            29  O2x O    30.5900  -17.5000
            30  C1b C    28.9100  -17.0100
            31  C1y C    31.6400  -18.2700
            32  O2a O    32.0600  -20.5800
            33  O1a O    40.9500  -31.2200
            34  R   R    41.7900  -28.5600
            35  O2b O    27.6500  -17.0100
            36  R   R    32.9000  -17.9200
            37  P1b P    26.2500  -17.0100
            38  O1c O    26.2500  -15.6100
            39  O1c O    26.2500  -18.4100
            40  O2c O    24.8500  -17.0100
            41  P1b P    23.4500  -17.0100
            42  O2c O    22.0500  -17.0100
            43  O1c O    23.4500  -15.6100
            44  O1c O    23.4500  -18.4100
            45  P1b P    20.6500  -17.0100
            46  O2b O    19.2500  -17.0100
            47  O1c O    20.6500  -15.6100
            48  O1c O    20.6500  -18.4100
            49  C1b C    17.9900  -16.3100
            50  C1y C    16.8000  -17.0100
            51  C1y C    14.7000  -17.0100
            52  C1y C    15.1200  -18.2000
            53  O2x O    15.7500  -16.2400
            54  C1y C    16.4500  -18.2000
            55  O1a O    14.4200  -19.3900
            56  O1a O    17.4300  -19.1800
            57  N4y N    13.4400  -15.0500
            58  C8y C    14.7700  -13.2300
            59  C8y C    14.7700  -14.6300
            60  N5x N    15.9600  -15.3300
            61  C8y C    17.2200  -14.6300
            62  N4x N    17.2200  -13.2300
            63  C8y C    15.9600  -12.5300
            64  N5y N    13.4400  -12.8100 #+
            65  C8x C    12.6000  -13.9300
            66  N1a N    18.4100  -15.3300
            67  O5x O    15.9600  -11.1300
            68  C1a C    12.7400  -11.6200
            69  C1a C    33.4600  -20.5800
BOND        74
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
            39   35  37 1
            40   37  38 2
            41   37  39 1
            42   37  40 1
            43   40  41 1
            44   41  42 1
            45   41  43 2
            46   41  44 1
            47   42  45 1
            48   45  46 1
            49   45  47 2
            50   45  48 1
            51   46  49 1
            52   50  49 1 #Down
            53   51  52 1
            54   51  53 1
            55   52  54 1
            56   53  50 1
            57   54  50 1
            58   52  55 1 #Up
            59   54  56 1 #Up
            60   51  57 1 #Down
            61   58  59 2
            62   59  60 1
            63   60  61 2
            64   61  62 1
            65   62  63 1
            66   58  63 1
            67   58  64 1
            68   64  65 2
            69   65  57 1
            70   59  57 1
            71   61  66 1
            72   63  67 2
            73   64  68 1
            74   32  69 1
BRACKET     1    31.3600  -22.7500   31.3600  -21.3500
            1    34.5800  -27.1600   34.5800  -28.6300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C04803                      Compound
NAME        Oligosaccharide(non-reducing N- or O-acylneuraminyl residue)
DBLINKS     PubChem: 7365
///
ENTRY       C04804                      Compound
NAME        UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-
            diaminopimeloyl-D-alanine;
            UDP-N-acetylmuramoyl-L-Ala-D-gamma-Glu-6-carboxy-L-Lys-D-Ala;
            UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D-
            alanine
FORMULA     C38H60N8O27P2
MASS        1122.3043
REACTION    R08850
ENZYME      3.4.17.8
DBLINKS     PubChem: 7366
            NIKKAJI: J2.754.533E
ATOM        75
            1   C1y C    39.9205  -18.4701
            2   C1y C    39.9205  -19.8395
            3   O2x O    38.7295  -17.7894
            4   O2b O    41.0946  -17.7894
            5   C1y C    38.7295  -20.5289
            6   N1b N    41.2478  -21.0731
            7   C1y C    37.5554  -18.4701
            8   P1b P    42.4386  -17.7894
            9   C1y C    37.5554  -19.8395
            10  O2a O    38.7295  -21.8900
            11  C5a C    41.2478  -22.4258
            12  C1b C    36.3815  -17.7894
            13  O2c O    43.8000  -17.7894
            14  O1c O    42.4386  -16.4367
            15  O1c O    42.4386  -19.1421
            16  O1a O    36.3815  -20.5202
            17  C1c C    37.5554  -22.5620
            18  C1a C    42.4217  -23.0978
            19  O5a O    40.0737  -23.1065
            20  O1a O    35.1651  -18.4784
            21  P1b P    45.1612  -17.7894
            22  C5a C    37.5471  -23.9148
            23  C1a C    36.3815  -21.8900
            24  O2b O    46.5052  -17.8064
            25  O1c O    45.1612  -16.4367
            26  O1c O    45.1441  -19.1421
            27  N1b N    36.0411  -25.2930
            28  O5a O    38.7209  -24.5952
            29  C1b C    46.8030  -19.1164
            30  C1c C    36.0411  -26.7988
            31  C1y C    48.0960  -19.5334
            32  C5a C    34.7481  -27.2412
            33  C1a C    37.1812  -27.5728
            34  O2x O    49.1766  -18.7508
            35  C1y C    48.5300  -20.8094
            36  N1b N    33.6421  -26.0586
            37  O5a O    34.7481  -28.6023
            38  C1y C    50.2824  -19.5588
            39  C1y C    49.8827  -20.8094
            40  O1a O    47.7388  -21.9324
            41  C1c C    33.1146  -24.6632
            42  N4y N    51.3460  -17.3554
            43  O1a O    50.6740  -21.9154
            44  C1b C    31.7959  -24.3401
            45  C6a C    34.1271  -23.7869
            46  C8y C    50.1805  -16.6580
            47  C8x C    52.5369  -16.6580
            48  C1b C    30.7750  -25.2079
            49  O6a O    35.4455  -24.1358
            50  O6a O    33.6591  -22.5363
            51  N4x N    50.1805  -15.2798
            52  O5x O    48.9894  -17.3300
            53  C8x C    52.5369  -15.2798
            54  C5a C    29.6096  -24.5187
            55  C8y C    51.3543  -14.6078
            56  N1b N    28.4017  -25.5312
            57  O5a O    29.5925  -23.1660
            58  O5x O    51.3460  -13.2721
            59  C1c C    28.4101  -27.2838
            60  C5a C    29.6776  -27.7344
            61  C1b C    27.3040  -28.0408
            62  N1b N    29.6947  -29.0532
            63  O5a O    30.7921  -26.9436
            64  C1b C    26.0197  -27.5815
            65  C1c C    29.6947  -30.3975
            66  C1b C    25.1604  -28.6194
            67  C6a C    30.9963  -30.8311
            68  C1a C    28.5546  -31.1546
            69  C1c C    23.9182  -28.1684
            70  O6a O    30.9963  -32.1839
            71  O6a O    32.1024  -30.0486
            72  C6a C    23.5609  -26.8669
            73  N1a N    23.0505  -29.1980
            74  O6a O    22.2508  -26.5181
            75  O6a O    24.5225  -25.9056
BOND        77
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  27 1 #Up
            30   31  29 1 #Up
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Down
            40   41  36 1 #Down
            41   38  42 1 #Up
            42   39  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   45  49 1
            49   45  50 2
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   48  54 1
            54   51  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 2
            58   59  56 1 #Down
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 2
            63   61  64 1
            64   65  62 1 #Up
            65   64  66 1
            66   65  67 1
            67   65  68 1
            68   66  69 1
            69   67  70 1
            70   67  71 2
            71   69  72 1
            72   69  73 1 #Up
            73   72  74 1
            74   72  75 2
            75    7   9 1
            76   38  39 1
            77   53  55 1
///
ENTRY       C04805                      Compound
NAME        5(S)-HETE;
            5-Hydroxyeicosatetraenoate;
            5-HETE;
            (6E,8Z,11Z,14Z)-(5S)-5-Hydroxyicosa-6,8,11,14-tetraenoic acid
FORMULA     C20H32O3
MASS        320.2351
REMARK
REACTION    R07034
PATHWAY     ko00590  Arachidonic acid metabolism
ENZYME      1.11.1.9
DBLINKS     CAS: 70608-72-9
            PubChem: 7367
            ChEBI: 28209
            LIPIDMAPS: LMFA03060002
            LipidBank: DFA8129
            KNApSAcK: C00000423
            3DMET: B01791
            NIKKAJI: J390.336B
ATOM        23
            1   C1c C    11.7478   -8.6678
            2   C2b C    10.9996   -8.6712
            3   C1b C    12.3892   -9.0436
            4   O1a O    11.7306   -7.4850
            5   C2b C    10.3513   -9.0540
            6   C1b C    13.0341   -8.6678
            7   C2b C     9.6996   -8.6781
            8   C1b C    13.6789   -9.0436
            9   C2b C     8.9582   -8.6816
            10  C6a C    14.3237   -8.6678
            11  C1b C     8.3168   -9.9402
            12  O6a O    14.9720   -9.0402
            13  O6a O    14.3237   -7.9230
            14  C2b C     8.9099  -11.2230
            15  C2b C     9.6582  -11.2195
            16  C1b C    10.2996  -10.8402
            17  C2b C    10.9478  -11.2092
            18  C2b C    11.6858  -11.2057
            19  C1b C    12.3237  -10.8299
            20  C1b C    12.9616  -11.1988
            21  C1b C    13.5996  -10.8264
            22  C1b C    14.2409  -11.1954
            23  C1a C    14.8789  -10.8195
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
///
ENTRY       C04806                      Compound
NAME        17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside
FORMULA     C32H45NO13
MASS        651.2891
REMARK
REACTION    R04451
ENZYME      2.4.1.39
DBLINKS     PubChem: 7368
            ChEBI: 16129
            LIPIDMAPS: LMST05010006
            3DMET: B04961
            NIKKAJI: J1.128.988F
ATOM        46
            1   C1y C    32.4090  -18.6644
            2   C1y C    31.2136  -19.3581
            3   C1z C    32.4151  -17.2832
            4   C1x C    34.7996  -18.6705
            5   C1y C    30.0244  -18.6768
            6   C1x C    31.2260  -20.7331
            7   C1y C    33.6104  -16.5895
            8   C1x C    31.2073  -16.6019
            9   C1a C    32.4083  -15.7347
            10  C1x C    34.8059  -17.2895
            11  C8y C    28.8476  -19.3642
            12  C1x C    30.0492  -17.2399
            13  C1x C    30.0368  -21.4143
            14  O2a O    33.5486  -14.9234
            15  C8y C    28.8476  -20.7270
            16  C8x C    27.6646  -18.6953
            17  C1y C    34.7811  -14.5705
            18  C8x C    27.6646  -21.4206
            19  C8x C    26.4941  -19.3642
            20  C1y C    34.7811  -13.2078
            21  O2x O    35.9641  -15.2455
            22  C8y C    26.4941  -20.7270
            23  C1y C    35.9641  -12.5204
            24  N1b N    33.6228  -12.3036
            25  C1y C    37.1285  -14.5705
            26  O2a O    25.3233  -21.3958
            27  C1y C    37.1285  -13.2078
            28  O1a O    35.9702  -11.1702
            29  C5a C    32.0434  -12.9229
            30  C1b C    38.2991  -15.2455
            31  C1y C    24.1591  -20.7207
            32  O1a O    38.2991  -12.5389
            33  C1a C    30.8792  -12.2479
            34  O5a O    32.0558  -14.2298
            35  O1a O    38.2991  -16.5895
            36  O2x O    22.9761  -21.3958
            37  C1y C    24.1591  -19.3581
            38  C1y C    21.8117  -20.7207
            39  C1y C    22.9761  -18.6705
            40  O1a O    25.3233  -18.4538
            41  C1y C    21.8117  -19.3581
            42  C6a C    20.6473  -21.3958
            43  O1a O    22.9761  -17.3265
            44  O1a O    20.6412  -18.6892
            45  O6a O    20.6473  -22.7397
            46  O6a O    19.4767  -20.7207
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Down
            14   11  15 2
            15   11  16 1
            16   17  14 1 #Up
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   20  23 1
            23   20  24 1 #Down
            24   21  25 1
            25   22  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   25  30 1 #Up
            30   31  26 1 #Down
            31   27  32 1 #Down
            32   29  33 1
            33   29  34 2
            34   30  35 1
            35   31  36 1
            36   31  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Up
            40   38  41 1
            41   38  42 1 #Down
            42   39  43 1 #Down
            43   41  44 1 #Up
            44   42  45 1
            45   42  46 2
            46    7  10 1
            47    8  12 1
            48   13  15 1
            49   19  22 1
            50   25  27 1
            51   39  41 1
///
ENTRY       C04807                      Compound
NAME        2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine;
            2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate;
            7,8-Dihydropterin pyrophosphate
FORMULA     C7H11N5O8P2
MASS        355.0083
REACTION    R03067 R03503
PATHWAY     ko00790  Folate biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.5.1.15        2.7.6.3
DBLINKS     PubChem: 7369
            ChEBI: 15998
            PDB-CCD: 2PH
            3DMET: B01792
            NIKKAJI: J843.576F
ATOM        22
            1   C8y C    21.4017  -17.2333
            2   C8y C    21.4017  -15.8264
            3   N2x N    20.1802  -17.9433
            4   C8y C    22.6294  -17.9433
            5   N1x N    20.1802  -15.1293
            6   N5x N    22.6231  -15.1102
            7   C2y C    18.9779  -17.2333
            8   N5x N    23.8574  -17.2398
            9   O1a O    22.6294  -19.3311
            10  C1x C    18.9779  -15.8264
            11  C8y C    23.8510  -15.8201
            12  C1b C    17.7692  -17.9240
            13  N1a N    25.0532  -15.1165
            14  O2b O    16.5669  -17.2205
            15  P1b P    15.1728  -17.2205
            16  O2c O    13.7850  -17.2205
            17  O1c O    15.1791  -15.8264
            18  O1c O    15.1728  -18.6083
            19  P1b P    12.3909  -17.2205
            20  O1c O    11.0031  -17.2205
            21  O1c O    12.3972  -15.8264
            22  O1c O    12.3909  -18.6083
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    7  10 1
            23    8  11 1
///
ENTRY       C04808                      Compound
NAME        D-Abequosyl-D-mannosyl-rhamnosyl-D-galactose-1-diphospholipid
FORMULA     C79H132O24P2
MASS        1526.8584
REACTION    R04581
ENZYME      2.4.1.60
DBLINKS     PubChem: 7370
            NIKKAJI: J2.754.640D
ATOM        105
            1   C1a C    65.4298   -7.0810
            2   C2c C    64.1844   -6.3857
            3   C2b C    62.9447   -7.0810
            4   C1a C    64.1844   -4.9881
            5   C1b C    61.6883   -6.3788
            6   C1b C    60.4474   -7.0740
            7   C2c C    59.2094   -6.3788
            8   C2b C    57.9625   -7.0740
            9   C1a C    59.2094   -4.9812
            10  C1b C    56.7183   -6.3700
            11  C1b C    55.4773   -7.0722
            12  C2c C    54.2391   -6.3700
            13  C2b C    52.9923   -7.0722
            14  C1a C    54.2391   -4.9795
            15  C1b C    51.7412   -6.3683
            16  C1b C    50.5118   -7.0747
            17  C2c C    49.2792   -6.3823
            18  C1a C    49.2792   -4.9836
            19  C1b C    48.0328   -8.4720
            20  C2b C    48.0328   -7.0747
            21  C1b C    46.9958   -9.1412
            22  C2c C    45.7563   -8.4490
            23  C1a C    45.7563   -7.0502
            24  C1b C    44.5167  -10.5385
            25  C2b C    44.5167   -9.1412
            26  C1b C    43.4796  -11.2150
            27  C2c C    42.2401  -10.5156
            28  C1a C    42.2401   -9.1170
            29  C1b C    41.0008  -12.6123
            30  C2b C    41.0008  -11.2150
            31  C1b C    39.9566  -13.2886
            32  C2c C    38.7241  -12.5894
            33  C1a C    38.7241  -11.1979
            34  C1b C    37.4775  -14.6789
            35  C2b C    37.4775  -13.2886
            36  C1b C    36.4333  -15.3554
            37  C2c C    35.2006  -14.6559
            38  C1a C    35.2006  -13.2643
            39  C1b C    33.9684  -16.7527
            40  C2b C    33.9684  -15.3554
            41  C1b C    32.9243  -17.4290
            42  C2c C    31.6917  -16.7297
            43  C1a C    31.6917  -15.3310
            44  C1b C    30.4452  -18.8263
            45  C2b C    30.4452  -17.4290
            46  C1b C    29.4012  -19.4957
            47  C2c C    28.1685  -18.8034
            48  C1a C    28.1685  -17.4048
            49  C1b C    26.9221  -20.8930
            50  C2b C    26.9221  -19.4957
            51  C1b C    25.8920  -21.5695
            52  C2c C    24.6526  -20.8701
            53  C1a C    24.6526  -19.4785
            54  C1b C    23.4131  -22.9599
            55  C2b C    23.4131  -21.5695
            56  O2b O    22.1924  -23.7776
            57  P1b P    20.7266  -23.7822
            58  O2c O    19.2676  -23.7822
            59  O1c O    20.7266  -22.3082
            60  O1c O    20.7266  -25.2418
            61  P1b P    17.7958  -23.7822
            62  O2b O    16.3311  -23.7822
            63  O1c O    17.7958  -22.3082
            64  O1c O    17.7958  -25.2418
            65  C1y C    15.1180  -24.4826
            66  O2x O    13.9283  -23.7962
            67  C1y C    12.7154  -24.4970
            68  C1y C    12.7158  -25.8978
            69  C1y C    13.9054  -26.5841
            70  C1y C    15.1184  -25.8834
            71  C1b C    11.5023  -23.7966
            72  O1a O    11.5027  -26.5982
            73  O2a O    13.9054  -27.9849
            74  O1a O    16.3315  -26.5838
            75  O1a O    11.5023  -22.3958
            76  C1y C    12.6923  -28.6853
            77  O2x O    11.4836  -27.9876
            78  C1y C    10.2705  -28.6882
            79  C1y C    10.2706  -30.0890
            80  C1y C    11.4793  -30.7867
            81  C1y C    12.6924  -30.0862
            82  C1a C     9.0574  -27.9877
            83  O1a O    11.4793  -32.1875
            84  O1a O    13.9055  -30.7866
            85  O2a O     9.0575  -30.7894
            86  C1y C     7.8444  -31.4898
            87  O2x O     6.6455  -30.7980
            88  C1y C     5.4325  -31.4986
            89  C1y C     5.4328  -32.8994
            90  C1y C     6.6316  -33.5913
            91  C1y C     7.8446  -32.8906
            92  C1b C     4.2194  -30.7982
            93  O2a O     6.6316  -34.9921
            94  O1a O     9.0578  -33.5910
            95  O1a O     4.2197  -33.5998
            96  O1a O     4.2194  -29.3974
            97  C1y C     5.4185  -35.6925
            98  O2x O     4.2009  -34.9893
            99  C1y C     2.9877  -35.6896
            100 C1y C     2.9875  -37.0904
            101 C1x C     4.2052  -37.7936
            102 C1y C     5.4184  -37.0933
            103 C1a C     1.7745  -34.9892
            104 O1a O     1.7744  -37.7909
            105 O1a O     6.6315  -37.7938
BOND        108
            1    15  16 1
            2     5   6 1
            3    17  18 1
            4     6   7 1
            5    32  31 1
            6    34  35 1
            7    35  32 2
            8    34  36 1
            9     7   8 2
            10   37  38 1
            11    7   9 1
            12    8  10 1
            13   17  16 1
            14   19  20 1
            15   37  36 1
            16   39  40 1
            17   40  37 2
            18   39  41 1
            19   20  17 2
            20   42  43 1
            21   19  21 1
            22    3   5 1
            23   22  23 1
            24   42  41 1
            25   44  45 1
            26   45  42 2
            27   44  46 1
            28   47  48 1
            29    1   2 1
            30    2   3 2
            31   22  21 1
            32   24  25 1
            33   47  46 1
            34   49  50 1
            35   50  47 2
            36   49  51 1
            37   25  22 2
            38   52  53 1
            39   24  26 1
            40   10  11 1
            41   27  28 1
            42   11  12 1
            43   52  51 1
            44   54  55 1
            45   55  52 2
            46   54  56 1
            47   12  13 2
            48   12  14 1
            49   13  15 1
            50   27  26 1
            51   29  30 1
            52   30  27 2
            53   29  31 1
            54    2   4 1
            55   32  33 1
            56   56  57 1
            57   57  58 1
            58   57  59 1
            59   57  60 2
            60   58  61 1
            61   61  62 1
            62   61  63 1
            63   61  64 2
            64   65  62 1 #Down
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   65  70 1
            71   67  71 1 #Up
            72   68  72 1 #Up
            73   69  73 1 #Up
            74   70  74 1 #Down
            75   71  75 1
            76   76  73 1 #Up
            77   76  77 1
            78   77  78 1
            79   78  79 1
            80   79  80 1
            81   80  81 1
            82   76  81 1
            83   78  82 1 #Down
            84   80  83 1 #Down
            85   81  84 1 #Down
            86   79  85 1 #Up
            87   86  85 1 #Down
            88   86  87 1
            89   87  88 1
            90   88  89 1
            91   89  90 1
            92   90  91 1
            93   86  91 1
            94   88  92 1 #Up
            95   90  93 1 #Up
            96   91  94 1 #Up
            97   89  95 1 #Down
            98   92  96 1
            99   97  93 1 #Down
            100  97  98 1
            101  98  99 1
            102  99 100 1
            103 100 101 1
            104 101 102 1
            105  97 102 1
            106  99 103 1 #Up
            107 100 104 1 #Up
            108 102 105 1 #Down
///
ENTRY       C04809                      Compound
NAME        Membrane-derived-oligosaccharide 6-(glycerophospho)-D-glucose
REACTION    R04511
ENZYME      2.7.8.20
DBLINKS     PubChem: 7371
///
ENTRY       C04810                      Compound
NAME        Oligosaccharide with 4-deoxy-alpha-D-gluc-4-enuronosyl group;
            Oligosaccharide with 4-deoxy-alpha-D-galact-4-enuronosyl group
FORMULA     C6H7O6(C6H8O6)n
REACTION    R08694
ENZYME      4.2.2.2
DBLINKS     PubChem: 7372
ATOM        25
            1   C1y C    25.9988  -22.0298
            2   C1y C    25.9988  -20.5157
            3   O2a O    24.0851  -23.0776
            4   C1y C    27.2321  -22.7965
            5   O2x O    27.2321  -19.7681
            6   C6a C    24.7715  -19.7681
            7   C1y C    22.5844  -24.0997
            8   C1y C    28.4775  -22.0298
            9   O1a O    27.2078  -24.3554
            10  C1y C    28.4775  -20.5157
            11  O6a O    24.7715  -18.2731
            12  O2x O    21.3390  -23.3523
            13  C1y C    22.5844  -25.6075
            14  O1a O    29.7289  -22.8028
            15  O1a O    29.7046  -19.7618
            16  C2y C    20.1057  -24.0997
            17  C1y C    21.3390  -26.3679
            18  O1a O    23.8117  -26.3486
            19  C2x C    20.1057  -25.6075
            20  C6a C    18.8786  -23.3523
            21  O1a O    21.3451  -28.1056
            22  O6a O    18.8786  -21.8510
            23  O6a O    17.6453  -24.0997
            24  O6a O    23.5591  -20.4681
            25  Z   *    31.8746  -19.7618
BOND        26
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 2
            19   16  20 1
            20   17  21 1 #Up
            21   20  22 1
            22   20  23 2
            23    8  10 1
            24   17  19 1
            25    6  24 2
            26   15  25 1
BRACKET     1    25.2000  -23.2400   25.2000  -21.7000
            1    30.2400  -19.1100   30.2400  -20.7200
            1  n
  ORIGINAL  1    1   2   4   5   6   8   9  10  11  14  15  24
  REPEAT    1
///
ENTRY       C04811                      Compound
NAME        1-(5-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole
FORMULA     C12H20N5O9P
MASS        409.0999
DBLINKS     PubChem: 7373
            NIKKAJI: J2.754.642K
ATOM        27
            1   C1y C     1.1207   -1.4621
            2   N4y N     1.7310   -0.4414
            3   O2x O     0.5103   -1.0241
            4   C1y C     0.8897   -2.1793
            5   C8y C     1.0862   -0.0655
            6   C8x C     2.3828   -0.0655
            7   C1y C    -0.0897   -1.4621
            8   C1y C     0.1379   -2.1793
            9   O1a O     1.3310   -2.7862
            10  C8y C     1.0862    0.6828
            11  N1a N     0.4345   -0.4379
            12  N5x N     2.3828    0.6828
            13  C1b C    -0.8034   -1.2276
            14  O1a O    -0.3069   -2.7828
            15  N1b N     0.5552    1.2138
            16  O2b O    -0.9552   -0.4931
            17  C5a C     0.5552    1.9621
            18  P1b P    -1.7103   -0.4897
            19  C1b C    -0.0931    2.3379
            20  O5a O     1.2034    2.3414
            21  O1c O    -2.4586   -0.4897
            22  O1c O    -1.7103    0.2586
            23  O1c O    -1.7138   -1.2414
            24  C1b C    -0.7414    1.9621
            25  C5a C    -1.3931    2.3379
            26  N1a N    -1.3897    3.0862
            27  O5a O    -2.0414    1.9621
BOND        28
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 2
            27    7   8 1
            28   10  12 1
///
ENTRY       C04812                      Compound
NAME        1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate
FORMULA     C7H17N4O7P
MASS        300.0835
DBLINKS     PubChem: 7374
            ChEBI: 27695
            NIKKAJI: J2.754.650A
ATOM        19
            1   C1y C    27.7843  -17.5586
            2   C1y C    27.7843  -18.8766
            3   C1y C    28.9098  -16.9055
            4   N1b N    26.3556  -16.7305
            5   C1y C    28.9098  -19.5414
            6   O1a O    26.6529  -19.5238
            7   C1y C    30.0530  -17.5586
            8   O1a O    28.9041  -15.6107
            9   C2c C    24.9209  -17.5527
            10  C1y C    30.0530  -18.8766
            11  N1a N    28.9041  -20.8477
            12  O1a O    31.1785  -16.9055
            13  N1a N    23.4922  -16.7247
            14  N2a N    24.9152  -19.2089
            15  O2b O    31.1785  -19.5238
            16  P1b P    32.5785  -19.5238
            17  O1c O    33.9785  -19.5238
            18  O1c O    32.5785  -20.9238
            19  O1c O    32.5785  -18.1238
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 2
            14   10  15 1 #Down
            15    7  10 1
            16   15  16 1
            17   16  17 1
            18   16  18 2
            19   16  19 1
///
ENTRY       C04814                      Compound
NAME        4beta-Hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol
FORMULA     C29H50O2
MASS        430.3811
REMARK
REACTION    R04501 R05733 R05736 R05737
ENZYME      1.14.13.72
DBLINKS     PubChem: 7376
            ChEBI: 15717
            3DMET: B04962
            NIKKAJI: J2.754.657I
ATOM        31
            1   C1z C    -1.3931   -0.4862
            2   C1y C    -0.7379   -0.1000
            3   C1y C    -1.3931   -1.2448
            4   C1x C    -2.0517   -0.1103
            5   C1a C    -1.5035    0.2034
            6   C2y C    -0.0759   -0.4793
            7   C1x C    -0.7448    0.6690
            8   C1z C    -2.0517   -1.6276
            9   C1x C    -0.7310   -1.6241
            10  C1x C    -2.7034   -0.4862
            11  C1y C     0.5897   -0.0931
            12  C2x C    -0.0862   -1.3103
            13  C1x C    -0.0793    1.0552
            14  C1y C    -2.7034   -1.2448
            15  C1b C    -2.5172   -2.3276
            16  C1a C    -1.7655   -2.4517
            17  C1z C     0.5931    0.6759
            18  C1x C     1.9241   -0.0793
            19  O1a O    -3.3517   -1.6172
            20  O1a O    -3.2966   -2.7172
            21  C1y C     1.2586    1.0586
            22  C1a C     0.5690    1.4655
            23  C1x C     1.9241    0.6724
            24  C1c C     1.2621    1.8103
            25  C1b C     1.9138    2.1828
            26  C1a C     0.6138    2.1862
            27  C1b C     2.5621    1.8069
            28  C1b C     2.5621    1.0552
            29  C1c C     3.5552    1.0517
            30  C1a C     3.9310    1.7000
            31  C1a C     3.9310    0.4034
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    8  15 1 #Up
            15    8  16 1 #Down
            16   11  17 1
            17   11  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   18  23 1
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31    9  12 1
            32   10  14 1
            33   13  17 1
            34   21  23 1
///
ENTRY       C04815                      Compound
NAME        5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one;
            5D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxy-2-cyclohexen-1-one
FORMULA     C7H10O4
MASS        158.0579
REACTION    R04367
ENZYME      4.3.3.1
DBLINKS     PubChem: 7377
            ChEBI: 16694
            NIKKAJI: J2.754.660I
ATOM        11
            1   C1y C     4.0615  -13.1684
            2   C1y C     4.0615  -12.3348
            3   C1x C     4.7723  -13.5887
            4   C1b C     3.3431  -13.5749
            5   C5x C     4.7723  -11.9214
            6   O1a O     3.3431  -11.9214
            7   C2x C     5.4975  -13.1684
            8   O1a O     2.6281  -13.1615
            9   C2y C     5.4975  -12.3348
            10  O5x O     4.7689  -11.0947
            11  O1a O     6.2125  -11.9180
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    9  11 1
            11    7   9 2
///
ENTRY       C04816                      Compound
NAME        Dephospho-[[hydroxymethylglutaryl-CoA reductase (NADPH)]kinase]
REACTION    R04589
ENZYME      2.7.11.3
DBLINKS     PubChem: 7378
///
ENTRY       C04817                      Compound
NAME        Protein alpha-D-glucosyl-1,2-beta-D-galactosyl-L-hydroxylysine
FORMULA     C19H33N3O13R2
REACTION    R04503
ENZYME      3.2.1.107
DBLINKS     PubChem: 7379
ATOM        37
            1   C1y C    21.4900  -21.9100
            2   C1y C    21.4900  -23.3100
            3   O2x O    22.6800  -21.2100
            4   C1b C    20.2300  -21.2100
            5   C1y C    22.6800  -24.0100
            6   O1a O    20.2300  -24.0100
            7   C1y C    23.9400  -21.9100
            8   O1a O    19.1800  -22.1200
            9   C1y C    23.9400  -23.3100
            10  O1a O    22.6800  -25.4100
            11  O1a O    25.1300  -24.0100
            12  C1y C    29.1900  -18.9700
            13  C1y C    29.1900  -20.4400
            14  O2x O    28.0000  -18.2700
            15  C1b C    30.3800  -18.2700
            16  C1y C    28.0000  -21.1400
            17  O1a O    30.3800  -21.1400
            18  C1y C    26.8100  -18.9700
            19  O1a O    31.5000  -19.1800
            20  C1y C    26.8100  -20.4400
            21  O1a O    28.0000  -22.5400
            22  O2a O    25.5500  -21.1400
            23  C1c C    22.0500  -15.9600
            24  C5a C    20.8600  -16.6600
            25  N1b N    22.0500  -14.5600
            26  C1b C    23.3100  -16.6600
            27  N1b N    19.6000  -15.9600
            28  O5a O    20.8600  -18.0600
            29  C5a C    20.8600  -13.8600
            30  R   R    18.3400  -16.6600
            31  O5a O    19.6000  -14.5600
            32  R   R    20.8600  -12.4600
            33  C1b C    24.5000  -15.9600
            34  C1c C    25.6900  -16.6600
            35  C1b C    26.8800  -15.9600
            36  N1a N    28.0700  -16.6600
            37  O2a O    25.6900  -18.0600
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1 #Down
            11    7   9 1
            12   12  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   20  22 1 #Up
            22   18  20 1
            23   23  24 1
            24   23  25 1 #Up
            25   23  26 1
            26   24  27 1
            27   24  28 2
            28   25  29 1
            29   27  30 1
            30   29  31 2
            31   29  32 1
            32   26  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   34  37 1 #Down
            37   18  37 1 #Down
            38    7  22 1 #Down
///
ENTRY       C04818                      Compound
NAME        beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminylglycopeptide
FORMULA     C14H24NO11R
REACTION    R04495
ENZYME      2.4.1.38
DBLINKS     PubChem: 7380
ATOM        27
            1   C1y C     5.6250   -1.7667
            2   C1y C     5.6250   -2.5958
            3   C1y C     6.3454   -3.0083
            4   C1y C     7.0615   -2.5958
            5   C1y C     7.0615   -1.7667
            6   O2x O     6.3454   -1.3500
            7   O2a O     4.9066   -3.0087
            8   N1b N     7.7805   -3.0078
            9   C1b C     4.9066   -1.3496
            10  O1a O     6.3464   -3.8375
            11  O2a O     7.7805   -1.3505
            12  O1a O     4.1877   -1.7659
            13  C5a C     7.7811   -3.8370
            14  C1a C     8.5000   -4.2531
            15  O5a O     7.0628   -4.2542
            16  R   R     8.6083   -1.3500
            17  C1y C     2.7625   -3.4208
            18  C1y C     2.7625   -4.2458
            19  C1y C     3.4787   -4.6583
            20  C1y C     4.1907   -4.2458
            21  C1y C     4.1907   -3.4208
            22  O2x O     3.4787   -3.0083
            23  O1a O     4.9055   -4.6578
            24  O1a O     2.0482   -4.6587
            25  O1a O     3.4797   -5.4833
            26  C1b C     2.0482   -3.0080
            27  O1a O     1.3336   -3.4201
BOND        28
            1    13  14 1
            2     2   7 1 #Down
            3    13  15 2
            4     1   2 1
            5    11  16 1
            6     4   8 1 #Down
            7     2   3 1
            8     1   9 1 #Up
            9     3   4 1
            10    3  10 1 #Up
            11    4   5 1
            12   17  18 1
            13   18  19 1
            14   19  20 1
            15   20  21 1
            16   21  22 1
            17   22  17 1
            18    5  11 1 #Up
            19   20  23 1 #Down
            20    5   6 1
            21   18  24 1 #Up
            22    9  12 1
            23   19  25 1 #Up
            24   21   7 1 #Up
            25    6   1 1
            26   17  26 1 #Up
            27    8  13 1
            28   26  27 1
///
ENTRY       C04819                      Compound
NAME        beta-D-Galactosyl-beta-1,4-N-acetyl-D-glucosaminylglycopeptide
FORMULA     C42H74N8O22
MASS        1042.4918
ENZYME      2.4.1.87
DBLINKS     PubChem: 7381
            NIKKAJI: J2.754.675G
ATOM        72
            1   C1y C    -1.5310    0.8103
            2   C1y C    -0.8931    0.8069
            3   O2a O    -1.8586    0.0586
            4   C1y C    -1.8552    1.3621
            5   C1y C    -0.5759    1.3655
            6   O2a O    -0.4103   -0.0034
            7   C1y C    -2.4069   -0.2586
            8   O2x O    -1.5414    1.9138
            9   C1b C    -2.4897    1.3621
            10  C1y C    -0.8966    1.9207
            11  N1b N     0.3034    1.5828
            12  C1c C     0.2276    0.0034
            13  C1y C    -2.4069   -0.9034
            14  O2x O    -2.9655    0.0586
            15  O1a O    -2.8069    0.8103
            16  O1a O    -0.7138    2.5276
            17  C1b C     0.6862    2.3483
            18  C5a C     0.5517   -0.5414
            19  C1a C     0.5345    0.5586
            20  C1y C    -2.9655   -1.2276
            21  N1b N    -1.6138   -1.2207
            22  C1y C    -3.5138   -0.2586
            23  C1a C     0.4621    2.9000
            24  N1b N     1.4724   -0.4483
            25  O5a O     0.2414   -1.0966
            26  C1y C    -3.5138   -0.9034
            27  O1a O    -2.9655   -1.8621
            28  C5a C    -1.6103   -1.8586
            29  C1b C    -4.0655    0.0586
            30  C1c C     1.9276   -1.0828
            31  O2a O    -4.0655   -1.2172
            32  C1a C    -2.1621   -2.1759
            33  O5a O    -1.0586   -2.1724
            34  O1a O    -4.6138   -0.2586
            35  C5a C     2.5655   -1.0759
            36  C1a C     1.6172   -1.6379
            37  C1y C    -4.6172   -1.5379
            38  N1b N     3.1241   -0.5448
            39  O5a O     2.8897   -1.6207
            40  O2x O    -5.1724   -1.2207
            41  C1y C    -4.6172   -2.1793
            42  C1c C     4.0207   -0.5379
            43  C1y C    -5.7241   -1.5379
            44  C1y C    -5.1724   -2.5035
            45  O1a O    -4.0655   -2.4966
            46  C1b C     4.3310    0.0172
            47  C5a C     4.3448   -1.0828
            48  C1y C    -5.7241   -2.1793
            49  C1b C    -6.2759   -1.2207
            50  O1a O    -5.1759   -3.1414
            51  C1b C     5.0552    0.0103
            52  N1a N     4.9828   -1.0724
            53  O5a O     4.0379   -1.6379
            54  O1a O    -6.2759   -2.4931
            55  O1a O    -6.2759   -0.5828
            56  C5a C     5.4517    0.5138
            57  N1b N     5.4552    1.1483
            58  O5a O     6.0000    0.1931
            59  C1c C     4.8483    1.4621
            60  C5a C     4.2966    1.1448
            61  C1b C     4.8483    2.0966
            62  N1b N     3.5862    1.4345
            63  O5a O     4.2966    0.5103
            64  C1b C     5.3965    2.4172
            65  C1c C     2.8310    1.0655
            66  C1b C     5.3965    3.0517
            67  C6a C     2.2793    1.3862
            68  C1a C     2.8310    0.4310
            69  C1b C     4.8483    3.3690
            70  O6a O     2.2793    2.0207
            71  O6a O     1.7276    1.0655
            72  N1a N     4.8483    3.9966
BOND        74
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 1 #Down
            21   14  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25   20  26 1
            26   20  27 1 #Up
            27   21  28 1
            28   22  29 1 #Up
            29   24  30 1
            30   26  31 1 #Down
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Down
            36   37  31 1 #Up
            37   35  38 1
            38   35  39 2
            39   37  40 1
            40   37  41 1
            41   38  42 1
            42   40  43 1
            43   41  44 1
            44   41  45 1 #Down
            45   42  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   43  49 1 #Up
            49   44  50 1 #Up
            50   46  51 1
            51   47  52 1
            52   47  53 2
            53   48  54 1 #Up
            54   49  55 1
            55   51  56 1
            56   56  57 1
            57   56  58 2
            58   57  59 1
            59   59  60 1
            60   59  61 1 #Down
            61   60  62 1
            62   60  63 2
            63   61  64 1
            64   62  65 1
            65   64  66 1
            66   65  67 1
            67   65  68 1 #Down
            68   66  69 1
            69   67  70 1
            70   67  71 2
            71   69  72 1
            72    8  10 1
            73   22  26 1
            74   44  48 1
///
ENTRY       C04822                      Compound
NAME        8(R)-HPETE;
            (5Z,9E,11Z,14Z)-(8R)-8-Hydroperoxyeicosa-5,9,11,14-tetraenoate;
            (5Z,9E,11Z,14Z)-(8R)-8-Hydroperoxyicosa-5,9,11,14-tetraenoate
FORMULA     C20H32O4
MASS        336.2301
REMARK
REACTION    R01594
PATHWAY     ko00590  Arachidonic acid metabolism
ENZYME      1.13.11.40
DBLINKS     PubChem: 7383
            ChEBI: 15629
            LIPIDMAPS: LMFA03060037
            LipidBank: XPR6014
            KNApSAcK: C00000422
            3DMET: B01793
            NIKKAJI: J1.084.991H
ATOM        24
            1   C2b C    27.7900  -22.4000
            2   C2b C    26.5300  -22.4000
            3   C1b C    28.9100  -23.0300
            4   C1b C    25.4800  -23.0300
            5   C1b C    30.0300  -22.4000
            6   C1c C    24.3600  -22.4000
            7   C1b C    31.0800  -23.0300
            8   C6a C    32.2000  -22.4000
            9   O6a O    33.2500  -23.0300
            10  O6a O    32.2000  -21.1400
            11  C2b C    23.1700  -23.1000
            12  C2b C    21.9800  -22.4000
            13  C2b C    20.7900  -23.1000
            14  C2b C    20.7900  -24.5000
            15  C1b C    22.0500  -25.2000
            16  C2b C    23.2400  -24.4300
            17  C2b C    24.5000  -24.4300
            18  C1b C    25.7600  -25.1300
            19  C1b C    26.9500  -24.4300
            20  C1b C    28.1400  -25.1300
            21  C1b C    29.4000  -24.4300
            22  C1a C    30.5900  -25.1300
            23  O2a O    24.3465  -21.0001
            24  O1a O    25.3400  -20.0200
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    6  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22    6  23 1 #Down
            23   23  24 1
///
ENTRY       C04823                      Compound
NAME        1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole;
            1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole;
            5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole;
            (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-
            carboxamido]succinate;
            SAICAR
FORMULA     C13H19N4O12P
MASS        454.0737
REACTION    R04559 R04591
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.3.2.2         6.3.2.6
DBLINKS     CAS: 3031-95-6
            PubChem: 7384
            ChEBI: 18319
            3DMET: B04963
            NIKKAJI: J7.666J
ATOM        30
            1   N4y N    21.9368  -16.2259
            2   C1y C    20.9933  -17.4336
            3   C8y C    23.3145  -16.2259
            4   C8x C    21.5216  -14.9173
            5   O2x O    19.8735  -16.6347
            6   C1y C    20.5655  -18.7421
            7   C8y C    23.7360  -14.9173
            8   N1a N    24.1198  -17.3330
            9   N5x N    22.6226  -14.1184
            10  C1y C    18.7790  -17.4336
            11  C1y C    19.1942  -18.7421
            12  O1a O    21.3708  -19.8493
            13  C5a C    25.0319  -14.4895
            14  C1b C    17.4768  -17.0059
            15  O1a O    18.3827  -19.8493
            16  N1b N    26.0510  -15.4017
            17  O5a O    25.3087  -13.1497
            18  O2b O    17.2000  -15.6660
            19  C1c C    28.1207  -14.8042
            20  P1b P    15.8223  -15.6660
            21  C1b C    29.1084  -15.7477
            22  C6a C    28.4478  -13.4768
            23  O1c O    14.4572  -15.6660
            24  O1c O    15.8223  -14.2945
            25  O1c O    15.8161  -17.0309
            26  C6a C    28.7813  -17.0813
            27  O6a O    29.7625  -13.0994
            28  O6a O    27.4601  -12.5269
            29  O6a O    27.4665  -17.4525
            30  O6a O    29.7687  -18.0250
BOND        31
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13   10  14 1 #Up
            14   11  15 1 #Down
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   19  16 1 #Down
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 1
            27   22  28 2
            28   26  29 1
            29   26  30 2
            30    7   9 1
            31   10  11 1
///
ENTRY       C04824                      Compound
NAME        2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate;
            2,3-Bis(beta-hydoroxymyristoyl)-beta-D-glucosaminyl 1-phosphate;
            Lipid X
FORMULA     C34H66NO12P
MASS        711.4323
REMARK
REACTION    R04549 R04606
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.4.1.182       3.6.1.-
DBLINKS     PubChem: 7385
            ChEBI: 16942
            LipidBank: CLS2077
            PDB-CCD: LP5
            3DMET: B04964
            NIKKAJI: J2.754.713C
ATOM        48
            1   C1y C    57.3519  -31.6183
            2   C1y C    56.1228  -32.3327
            3   C1y C    57.3519  -30.2026
            4   N1b N    58.5552  -32.3198
            5   C1y C    54.9129  -31.6183
            6   O7a O    56.1549  -33.9030
            7   O2x O    56.1228  -29.5013
            8   O2b O    58.5618  -29.5013
            9   C5a C    58.5552  -33.7163
            10  C1y C    54.9129  -30.2026
            11  O1a O    53.6967  -32.3135
            12  C7a C    56.1993  -35.1320
            13  P1b P    59.9583  -29.4948
            14  C1b C    59.7650  -34.4176
            15  O5a O    57.3455  -34.4241
            16  C1b C    53.6967  -29.5013
            17  C1b C    54.9129  -35.8336
            18  O6a O    57.4091  -35.8399
            19  O1c O    61.3546  -29.4948
            20  O1c O    59.9518  -28.0983
            21  O1c O    59.9583  -30.8976
            22  C1c C    60.9749  -33.7163
            23  O1a O    53.6967  -28.1048
            24  C1c C    53.7031  -35.1320
            25  C1b C    62.1912  -34.4176
            26  O1a O    60.9749  -32.3198
            27  C1b C    52.4934  -35.8336
            28  O1a O    53.7031  -33.9460
            29  C1b C    63.4011  -33.7163
            30  C1b C    51.2770  -35.1320
            31  C1b C    64.6109  -34.4176
            32  C1b C    50.0673  -35.8336
            33  C1b C    65.8271  -33.7163
            34  C1b C    48.8510  -35.1320
            35  C1b C    67.0370  -34.4176
            36  C1b C    47.6412  -35.8336
            37  C1b C    68.2532  -33.7035
            38  C1b C    46.4185  -35.1257
            39  C1b C    68.2469  -32.3007
            40  C1b C    46.4057  -33.7227
            41  C1b C    67.0370  -31.6054
            42  C1b C    47.6155  -33.0148
            43  C1b C    67.0305  -30.2091
            44  C1b C    47.6155  -31.5348
            45  C1b C    65.8206  -29.5077
            46  C1b C    48.8188  -30.8205
            47  C1a C    65.8142  -28.1111
            48  C1a C    48.8125  -29.4240
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 1
            20   13  21 2
            21   14  22 1
            22   16  23 1
            23   17  24 1
            24   22  25 1
            25   22  26 1
            26   24  27 1
            27   24  28 1
            28   25  29 1
            29   27  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 1
            42   41  43 1
            43   42  44 1
            44   43  45 1
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48    7  10 1
///
ENTRY       C04825                      Compound
NAME        3-beta-D-Galactosyl-4-beta-D-galactosyl-O-beta-D-xylosylprotein
FORMULA     C21H34N2O17R2
REMARK      Same as: G00156
REACTION    R04607
ENZYME      2.4.1.135
DBLINKS     PubChem: 7386
ATOM        42
            1   C1y C    19.9666  -11.3581
            2   C1y C    19.9666  -12.7106
            3   O2a O    21.1492  -10.6789
            4   O2x O    18.8142  -10.6789
            5   C1y C    18.8142  -13.3717
            6   O1a O    21.1492  -13.3717
            7   C1b C    22.4046  -11.4067
            8   C1x C    17.6316  -11.3581
            9   C1y C    17.6316  -12.7106
            10  O1a O    18.8142  -14.7181
            11  C1c C    23.6538  -10.6789
            12  O2a O    16.4793  -13.3717
            13  C5a C    24.9214  -11.4067
            14  N1b N    23.6538   -9.2355
            15  N1b N    26.1768  -10.6789
            16  O5a O    24.9214  -12.8622
            17  C5a C    24.9214   -8.5078
            18  R   R    27.4262  -11.4067
            19  O5a O    24.9214   -7.0583
            20  R   R    26.1768   -9.2355
            21  C1y C    15.2669  -14.0717
            22  O2x O    14.0485  -13.3683
            23  C1y C    12.8361  -14.0683
            24  C1y C    12.8361  -15.4683
            25  C1y C    14.0544  -16.1717
            26  C1y C    15.2669  -15.4717
            27  O2a O    14.0544  -17.5717
            28  C1y C    12.8420  -18.2717
            29  C1b C    11.6237  -13.3683
            30  O1a O    11.6237  -11.9683
            31  O2x O    11.6050  -17.5572
            32  C1y C    10.3925  -18.2569
            33  C1y C    10.3922  -19.6569
            34  C1y C    11.6291  -20.3715
            35  C1y C    12.8417  -19.6717
            36  C1b C     9.1800  -17.5569
            37  O1a O     9.1800  -16.1569
            38  O1a O    11.6237  -16.1683
            39  O1a O     9.1797  -20.3569
            40  O1a O    11.6291  -21.7715
            41  O1a O    16.4793  -16.1717
            42  O1a O    14.0541  -20.3717
BOND        44
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 1 #Down
            12   11  13 1
            13   11  14 1 #Down
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 2
            19   17  20 1
            20    8   9 1
            21   21  12 1 #Up
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   21  26 1
            28   25  27 1 #Up
            29   28  27 1 #Up
            30   23  29 1 #Up
            31   29  30 1
            32   28  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   28  35 1
            38   32  36 1 #Up
            39   36  37 1
            40   24  38 1 #Up
            41   33  39 1 #Up
            42   34  40 1 #Up
            43   26  41 1 #Down
            44   35  42 1 #Down
///
ENTRY       C04827                      Compound
NAME        Apo-[3-methylcrotonoyl-CoA:carbon-dioxide ligase (ADP-forming)];
            Apo-[methylcrotonoyl-CoA-carboxylase]
FORMULA     C7H13N3O2R2
REACTION    R04604
ENZYME      6.3.4.11
DBLINKS     PubChem: 7388
ATOM        14
            1   N1a N    17.2836  -14.8208
            2   C1b C    18.4823  -15.5008
            3   C1b C    19.6870  -14.8090
            4   C1b C    20.8914  -15.4947
            5   C1b C    22.0842  -14.7971
            6   C1c C    23.2888  -15.4888
            7   C5a C    24.4933  -14.7911
            8   N1b N    23.2828  -16.8842
            9   N1b N    25.6979  -15.4888
            10  O5a O    24.4813  -13.4017
            11  C5a C    24.5153  -17.6029
            12  R   R    24.5090  -19.0297
            13  O5a O    25.7540  -16.8950
            14  R   R    26.9346  -14.7772
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1 #Up
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
            13    9  14 1
///
ENTRY       C04829                      Compound
NAME        Deacetyl-[citrate-oxaloacetate-lyase((pro-3S)-CH2COO-->acetate)]
REACTION    R04588
ENZYME      2.3.1.49
DBLINKS     PubChem: 7390
///
ENTRY       C04830                      Compound
NAME        beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol
FORMULA     C69H115NO17P2
MASS        1291.764
REMARK      Same as: G10501
REACTION    R06047
ENZYME      2.4.1.188
DBLINKS     PubChem: 7391
            ChEBI: 15696
            3DMET: B01794
            NIKKAJI: J2.754.769I
ATOM        89
            1   C1b C    39.1300  -19.7400
            2   C1b C    38.0800  -20.4400
            3   C2c C    36.8200  -19.7400
            4   C1a C    36.8200  -18.3400
            5   C1b C    35.6300  -21.8400
            6   C2b C    35.6300  -20.4400
            7   O2b O    33.8800  -22.8900
            8   C1a C    52.8500  -20.4400
            9   C2c C    51.5900  -19.7400
            10  C2b C    50.3300  -20.4400
            11  C1a C    51.5900  -18.3400
            12  C1b C    49.0700  -19.7400
            13  C1b C    47.8800  -20.4400
            14  C2c C    46.6200  -19.7400
            15  C2b C    45.3600  -20.4400
            16  C1a C    46.6200  -18.3400
            17  C1b C    44.1000  -19.7400
            18  C1b C    42.9100  -20.4400
            19  C2c C    41.6500  -19.7400
            20  C2b C    40.3900  -20.4400
            21  C1a C    41.6500  -18.3400
            22  P1b P    32.4100  -22.8900
            23  O2c O    30.9400  -22.8900
            24  O1c O    32.4100  -21.4200
            25  O1c O    32.4100  -24.3600
            26  P1b P    29.4700  -22.8900
            27  O2b O    28.0000  -22.8900
            28  O1c O    29.4700  -21.4200
            29  O1c O    29.4700  -24.3600
            30  C1y C    26.7876  -23.5900
            31  O2x O    25.5921  -22.8996
            32  C1y C    24.3796  -23.5995
            33  C1y C    24.3794  -24.9995
            34  C1y C    25.5749  -25.6899
            35  C1y C    26.7874  -24.9900
            36  C1b C    23.1671  -22.8995
            37  O1a O    25.5749  -27.0899
            38  O2a O    23.1670  -25.6995
            39  N1b N    27.9998  -25.6900
            40  O1a O    21.9547  -23.5995
            41  C5a C    27.9998  -27.0900
            42  O5a O    26.7874  -27.7900
            43  C1a C    29.2123  -27.7900
            44  C1y C    21.9546  -26.3995
            45  O2x O    20.7574  -25.7080
            46  C1y C    19.5448  -26.4078
            47  C1y C    19.5445  -27.8078
            48  C1y C    20.7417  -28.4993
            49  C1y C    21.9543  -27.7995
            50  C1b C    18.3324  -25.7078
            51  O1a O    20.7417  -29.8993
            52  O1a O    18.3324  -24.3078
            53  O1a O    18.3321  -28.5078
            54  O1a O    23.1667  -28.4995
            55  C1b C    38.0800  -20.4400
            56  C2c C    36.8200  -19.7400
            57  C1a C    36.8200  -18.3400
            58  C1b C    35.6300  -21.8400
            59  C2b C    35.6300  -20.4400
            60  C1b C    38.0800  -20.4400
            61  C2c C    36.8200  -19.7400
            62  C1a C    36.8200  -18.3400
            63  C1b C    35.6300  -21.8400
            64  C2b C    35.6300  -20.4400
            65  C1b C    38.0800  -20.4400
            66  C2c C    36.8200  -19.7400
            67  C1a C    36.8200  -18.3400
            68  C1b C    35.6300  -21.8400
            69  C2b C    35.6300  -20.4400
            70  C1b C    38.0800  -20.4400
            71  C2c C    36.8200  -19.7400
            72  C1a C    36.8200  -18.3400
            73  C1b C    35.6300  -21.8400
            74  C2b C    35.6300  -20.4400
            75  C1b C    38.0800  -20.4400
            76  C2c C    36.8200  -19.7400
            77  C1a C    36.8200  -18.3400
            78  C1b C    35.6300  -21.8400
            79  C2b C    35.6300  -20.4400
            80  C1b C    38.0800  -20.4400
            81  C2c C    36.8200  -19.7400
            82  C1a C    36.8200  -18.3400
            83  C1b C    35.6300  -21.8400
            84  C2b C    35.6300  -20.4400
            85  C1b C    38.0800  -20.4400
            86  C2c C    36.8200  -19.7400
            87  C1a C    36.8200  -18.3400
            88  C1b C    35.6300  -21.8400
            89  C2b C    35.6300  -20.4400
BOND        90
            1    12  13 1
            2    13  14 1
            3    14  15 2
            4    14  16 1
            5    15  17 1
            6    10  12 1
            7     8   9 1
            8     9  10 2
            9    17  18 1
            10   18  19 1
            11   19  20 2
            12   19  21 1
            13   20   1 1
            14    9  11 1
            15    7  22 1
            16   22  23 1
            17   22  24 1
            18   22  25 2
            19   23  26 1
            20   26  27 1
            21   26  28 1
            22   26  29 2
            23   30  27 1 #Down
            24   30  31 1
            25   31  32 1
            26   32  33 1
            27   33  34 1
            28   34  35 1
            29   30  35 1
            30   32  36 1 #Up
            31   34  37 1 #Up
            32   33  38 1 #Down
            33   35  39 1 #Down
            34   36  40 1
            35   39  41 1
            36   41  42 2
            37   41  43 1
            38   44  38 1 #Up
            39   44  45 1
            40   45  46 1
            41   46  47 1
            42   47  48 1
            43   48  49 1
            44   44  49 1
            45   46  50 1 #Up
            46   48  51 1 #Up
            47   50  52 1
            48   47  53 1 #Down
            49   49  54 1 #Down
            50    1   2 1
            51    3   4 1
            52    3   2 1
            53    5   6 1
            54    6   3 2
            55    5  55 1
            56   56  57 1
            57   56  55 1
            58   58  59 1
            59   59  56 2
            60   58  60 1
            61   61  62 1
            62   61  60 1
            63   63  64 1
            64   64  61 2
            65   63  65 1
            66   66  67 1
            67   66  65 1
            68   68  69 1
            69   69  66 2
            70   68  70 1
            71   71  72 1
            72   71  70 1
            73   73  74 1
            74   74  71 2
            75   73  75 1
            76   76  77 1
            77   76  75 1
            78   78  79 1
            79   79  76 2
            80   78  80 1
            81   81  82 1
            82   81  80 1
            83   83  84 1
            84   84  81 2
            85   83  85 1
            86   86  87 1
            87   86  85 1
            88   88  89 1
            89   89  86 2
            90   88   7 1
BRACKET     1    35.3500  -22.9600   35.3500  -17.7100
            1    38.2900  -17.7100   38.2900  -22.9600
            1  8
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1   55  56  57  58  59  60  61  62  63  64  65  66  67  68  69  70
            1   71  72  73  74  75  76  77  78  79  80  81  82  83  84  85  86
            1   87  88  89
///
ENTRY       C04831                      Compound
NAME        DIMBOA-glucoside;
            2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-D-glucoside;
            2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one glucoside
FORMULA     C15H19NO10
MASS        373.1009
REACTION    R04579 R08973
PATHWAY     ko00402  Benzoxazinoid biosynthesis
ENZYME      2.1.1.-         2.4.1.202
DBLINKS     CAS: 18607-79-9
            PubChem: 7392
            ChEBI: 16603
            KNApSAcK: C00001538
            3DMET: B01795
            NIKKAJI: J632.914D
ATOM        26
            1   C8y C    21.7835  -21.2379
            2   C8y C    21.7894  -19.8446
            3   N1y N    22.9845  -21.9375
            4   C8x C    20.5827  -21.9316
            5   O2x O    22.9961  -19.1451
            6   C8x C    20.5827  -19.1393
            7   C5x C    24.1912  -21.2496
            8   O1b O    22.9669  -23.3248
            9   C8x C    19.3701  -21.2379
            10  C1y C    24.1969  -19.8505
            11  C8y C    19.3701  -19.8446
            12  O5x O    25.3862  -21.9375
            13  O2a O    25.4096  -19.1510
            14  O2a O    18.1576  -19.1393
            15  C1y C    26.6104  -18.4514
            16  C1a C    16.9393  -19.8272
            17  O2x O    27.8054  -19.1393
            18  C1y C    26.6104  -17.0640
            19  C1y C    29.0121  -18.4514
            20  C1y C    27.8111  -16.3702
            21  O1a O    25.4096  -16.3644
            22  C1y C    29.0121  -17.0697
            23  C1b C    30.2129  -19.1451
            24  O1a O    27.8111  -14.9829
            25  O1a O    30.2129  -16.3702
            26  O1a O    31.6062  -18.2824
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12   10  13 1
            13   11  14 1
            14   15  13 1 #Up
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1 #Up
            24   22  25 1 #Down
            25   23  26 1
            26    7  10 1
            27    9  11 1
            28   20  22 1
///
ENTRY       C04832                      Compound
NAME        Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide;
            Coenzyme M-HTP heterodisulfide;
            CoM-S-S-CoB;
            N-{7-[(2-Sulfoethyl)dithio]heptanoyl}-3-O-phospho-L-threonine
FORMULA     C13H26NO10PS3
MASS        483.0456
REACTION    R04540 R04541 R09092
PATHWAY     ko00680  Methane metabolism
ENZYME      1.8.98.1        2.8.4.1
DBLINKS     PubChem: 7393
            ChEBI: 18209
            3DMET: B01796
            NIKKAJI: J977.616H
ATOM        28
            1   C1b C     8.5846  -14.4220
            2   S4a S     9.3948  -14.4254
            3   C1b C     7.9186  -13.9168
            4   O1d O     9.3872  -15.2529
            5   O1d O    10.2112  -14.4185
            6   O1d O     9.3803  -13.5559
            7   S3a S     7.1892  -14.3129
            8   S3a S     6.4846  -13.8816
            9   C1c C     1.4135  -11.8634
            10  C1c C     0.6909  -11.4355
            11  N1b N     1.4411  -12.6736
            12  C6a C     2.1740  -11.5445
            13  O2b O     0.7544  -10.6046
            14  C1a C    -0.0730  -11.7689
            15  C5a C     1.4522  -13.5044
            16  O6a O     2.8828  -11.9793
            17  O6a O     2.2126  -10.7516
            18  P1b P     0.7544   -9.7737
            19  C1b C     2.1706  -13.9109
            20  O5a O     0.7331  -13.9212
            21  O1c O     0.7544   -8.9462
            22  O1c O     1.5819   -9.7703
            23  O1c O    -0.0806   -9.7772
            24  C1b C     2.8862  -13.4900
            25  C1b C     3.6081  -13.9005
            26  C1b C     4.3237  -13.4796
            27  C1b C     5.0421  -13.8936
            28  C1b C     5.7612  -13.4727
BOND        27
            1     2   5 2
            2     2   6 2
            3     3   7 1
            4     7   8 1
            5     1   2 1
            6     1   3 1
            7     2   4 1
            8     9  10 1
            9     9  11 1 #Up
            10    9  12 1
            11   10  13 1 #Up
            12   10  14 1
            13   11  15 1
            14   12  16 1
            15   12  17 2
            16   13  18 1
            17   15  19 1
            18   15  20 2
            19   18  21 1
            20   18  22 1
            21   18  23 2
            22   19  24 1
            23   24  25 1
            24   25  26 1
            25   26  27 1
            26   27  28 1
            27   28   8 1
///
ENTRY       C04833                      Compound
NAME        m7G(5')pppm6Am (mRNA containing an N6,2'-O-dimethyladenosine cap)
FORMULA     C28H42N10O23P4R(C5H8O6PR)n
REACTION    R03788
ENZYME      2.1.1.62
DBLINKS     PubChem: 7394
ATOM        79
            1   C1y C    34.4400  -24.6400
            2   C1y C    34.0200  -23.3800
            3   C1y C    35.7700  -24.6400
            4   O2b O    33.5300  -26.3200
            5   O2x O    35.0700  -22.6800
            6   C1b C    33.3900  -22.1200
            7   C1y C    36.1200  -23.4500
            8   O1a O    36.5400  -25.6900
            9   P1b P    33.5300  -27.6500
            10  O2b O    32.0600  -22.1200
            11  R   R    37.3800  -23.0300
            12  O2b O    36.1200  -27.6500
            13  O1c O    33.5300  -28.9100
            14  O1c O    32.2000  -27.6500
            15  P1b P    29.9600  -22.1200
            16  C1b C    37.5200  -27.6500
            17  O2b O    29.9600  -20.7900
            18  O1c O    29.9600  -23.3800
            19  O1c O    28.6300  -22.1200
            20  C1y C    38.4300  -28.9800
            21  C1y C    29.9600  -19.5300
            22  C1y C    38.8500  -30.1700
            23  O2x O    39.4800  -28.2100
            24  C1y C    29.5400  -18.2700
            25  C1y C    31.2900  -19.5300
            26  C1y C    40.1800  -30.1700
            27  O1a O    37.9400  -31.5700
            28  C1y C    40.5300  -28.9800
            29  O2x O    30.5900  -17.5000
            30  C1b C    28.9100  -17.0100
            31  C1y C    31.6400  -18.2700
            32  O2a O    32.0600  -20.5800
            33  O1a O    40.9500  -31.2200
            34  R   R    41.7900  -28.5600
            35  O2b O    27.6500  -17.0100
            36  P1b P    26.2500  -17.0100
            37  O1c O    26.2500  -15.6100
            38  O1c O    26.2500  -18.4100
            39  O2c O    24.8500  -17.0100
            40  P1b P    23.4500  -17.0100
            41  O2c O    22.0500  -17.0100
            42  O1c O    23.4500  -15.6100
            43  O1c O    23.4500  -18.4100
            44  P1b P    20.6500  -17.0100
            45  O2b O    19.2500  -17.0100
            46  O1c O    20.6500  -15.6100
            47  O1c O    20.6500  -18.4100
            48  C1b C    17.9900  -16.3100
            49  C1y C    16.8000  -17.0100
            50  C1y C    14.7000  -17.0100
            51  C1y C    15.1200  -18.2000
            52  O2x O    15.7500  -16.2400
            53  C1y C    16.4500  -18.2000
            54  O1a O    14.4200  -19.3900
            55  O1a O    17.4300  -19.1800
            56  N4y N    13.4400  -15.0500
            57  C8y C    14.7700  -13.2300
            58  C8y C    14.7700  -14.6300
            59  N5x N    15.9600  -15.3300
            60  C8y C    17.2200  -14.6300
            61  N4x N    17.2200  -13.2300
            62  C8y C    15.9600  -12.5300
            63  N5y N    13.4400  -12.8100 #+
            64  C8x C    12.6000  -13.9300
            65  N1a N    18.4100  -15.3300
            66  O5x O    15.9600  -11.1300
            67  C1a C    12.7400  -11.6200
            68  C1a C    33.4600  -20.5800
            69  N5x N    29.1200  -14.0000
            70  C8x C    29.1200  -15.4000
            71  N5x N    30.3324  -16.1000
            72  C8y C    31.5449  -15.4000
            73  C8y C    31.5449  -14.0000
            74  C8y C    30.3324  -13.3000
            75  N4y N    32.8764  -15.8326
            76  C8x C    33.6993  -14.7000
            77  N5x N    32.8764  -13.5674
            78  N1b N    30.3324  -11.9000
            79  C1a C    31.5448  -11.2000
BOND        86
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35    5   7 1
            36   26  28 1
            37   29  31 1
            38   35  36 1
            39   36  37 2
            40   36  38 1
            41   36  39 1
            42   39  40 1
            43   40  41 1
            44   40  42 2
            45   40  43 1
            46   41  44 1
            47   44  45 1
            48   44  46 2
            49   44  47 1
            50   45  48 1
            51   49  48 1 #Down
            52   50  51 1
            53   50  52 1
            54   51  53 1
            55   52  49 1
            56   53  49 1
            57   51  54 1 #Up
            58   53  55 1 #Up
            59   50  56 1 #Down
            60   57  58 2
            61   58  59 1
            62   59  60 2
            63   60  61 1
            64   61  62 1
            65   57  62 1
            66   57  63 1
            67   63  64 2
            68   64  56 1
            69   58  56 1
            70   60  65 1
            71   62  66 2
            72   63  67 1
            73   32  68 1
            74   69  70 1
            75   70  71 2
            76   71  72 1
            77   72  73 2
            78   73  74 1
            79   69  74 2
            80   72  75 1
            81   75  76 1
            82   76  77 2
            83   73  77 1
            84   74  78 1
            85   31  75 1 #Up
            86   78  79 1
BRACKET     1    31.3600  -22.7500   31.3600  -21.3500
            1    34.5800  -27.1600   34.5800  -28.6300
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C04834                      Compound
NAME        (2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoic
            acid;
            (2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoate;
            (2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid
FORMULA     C16H26O3
MASS        266.1882
REMARK
REACTION    R04608
ENZYME      3.1.1.59
DBLINKS     PubChem: 7395
            ChEBI: 15580
            LIPIDMAPS: LMFA01020279
            3DMET: B01797
            NIKKAJI: J2.754.804K
ATOM        19
            1   C1y C    17.9133  -16.8947
            2   C1z C    16.6344  -16.2002
            3   O2x O    16.6789  -17.6342
            4   C1b C    19.1286  -16.2002
            5   C1a C    15.4890  -16.8947
            6   C1b C    16.6789  -14.8305
            7   C1b C    20.3375  -16.8947
            8   C2c C    21.5465  -16.2002
            9   C2b C    22.7617  -16.8947
            10  C1a C    21.5465  -14.7984
            11  C1b C    23.9708  -16.2002
            12  C1b C    25.1797  -16.8947
            13  C2c C    26.3950  -16.2002
            14  C2b C    27.6039  -16.8947
            15  C1a C    26.3950  -14.7984
            16  C6a C    28.8128  -16.2002
            17  O6a O    30.0216  -16.9012
            18  O6a O    28.8128  -14.7984
            19  C1a C    15.4664  -14.1305
BOND        19
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18    2   3 1 #Up
            19    6  19 1
///
ENTRY       C04835                      Compound
NAME        (5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate
FORMULA     C20H30O5
MASS        350.2093
REACTION    R03520
ENZYME      1.1.1.231
DBLINKS     PubChem: 7396
            ChEBI: 15556
            NIKKAJI: J2.754.824E
ATOM        25
            1   C1y C    14.3477  -16.1591
            2   C1y C    13.0402  -15.7400
            3   C1y C    14.3477  -17.5167
            4   C1x C    15.5177  -15.4648
            5   O2x O    13.8172  -14.9080
            6   C1x C    12.2521  -16.8473
            7   C1y C    13.0466  -17.9422
            8   C2b C    15.5239  -18.3387
            9   C2y C    16.5437  -16.2593
            10  O1a O    12.6275  -19.2372
            11  C2b C    16.7063  -17.6567
            12  C2b C    17.8699  -16.2593
            13  C5a C    17.8824  -18.3387
            14  C1b C    19.0461  -15.5773
            15  C1b C    19.0586  -17.6567
            16  O5a O    17.8824  -19.6325
            17  C1b C    20.2285  -16.2593
            18  C1b C    20.2410  -18.3387
            19  C1b C    21.4046  -15.5773
            20  C1b C    21.4172  -17.6567
            21  C6a C    22.5808  -16.2593
            22  C1b C    22.5933  -18.3387
            23  O6a O    23.7568  -15.5711
            24  O6a O    22.6258  -17.3115
            25  C1a C    23.7757  -17.6567
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     7  10 1 #Down
            10    8  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   9 1
            26    6   7 1
///
ENTRY       C04839                      Compound
NAME        3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate
FORMULA     C12H20O13S
MASS        404.0625
DBLINKS     PubChem: 7397
            NIKKAJI: J2.755.924G
ATOM        26
            1   C1y C     1.0207    0.4034
            2   C1y C     0.3690    0.7862
            3   O2a O     1.0172   -0.3483
            4   C1y C     1.6793    0.7862
            5   C1y C     0.3690    1.5448
            6   O2a O    -0.2793    0.4138
            7   C1y C     0.2690   -0.9655
            8   C1y C     1.6793    1.5448
            9   O1a O     2.3276    0.4103
            10  O2x O     1.0207    1.9172
            11  C1b C    -0.2793    1.9172
            12  S4a S    -1.0345    0.4138
            13  C1y C     0.2690   -1.7241
            14  O2x O    -0.3897   -0.5897
            15  O1a O     2.3276    1.9207
            16  O1a O    -0.2724    2.7759
            17  O1d O    -1.0345    1.1655
            18  O1d O    -1.7828    0.4138
            19  O1d O    -1.0379   -0.3345
            20  C1y C    -0.3897   -2.1069
            21  O1a O     0.9207   -2.0966
            22  C1y C    -1.0379   -0.9655
            23  C1y C    -1.0379   -1.7241
            24  O2x O    -1.0655   -2.6448
            25  C1x C    -1.6379   -0.6345
            26  O1a O    -1.9931   -2.2862
BOND        28
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   12  19 2
            19   13  20 1
            20   13  21 1 #Down
            21   14  22 1
            22   20  23 1
            23   20  24 1 #Up
            24   22  25 1 #Up
            25   23  26 1 #Up
            26    8  10 1
            27   22  23 1
            28   24  25 1
///
ENTRY       C04840                      Compound
NAME        3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate
FORMULA     C29H48O3
MASS        444.3603
REACTION    R04483 R05734 R05738 R07149
ENZYME      1.1.1.170       1.14.13.72
DBLINKS     PubChem: 7398
            ChEBI: 18134
            NIKKAJI: J2.755.925E
ATOM        32
            1   C1z C     2.3477  -12.4846
            2   C1y C     3.0397  -12.0776
            3   C1y C     2.3477  -13.2849
            4   C1x C     1.6516  -12.0879
            5   C1a C     2.2987  -11.6954
            6   C2y C     3.7392  -12.4777
            7   C1x C     3.0328  -11.2669
            8   C1z C     1.6516  -13.6844
            9   C1x C     3.0431  -13.6809
            10  C1x C     0.9699  -12.4846
            11  C1y C     4.4380  -12.0707
            12  C2x C     3.7254  -13.3091
            13  C1x C     3.7358  -10.8641
            14  C1y C     0.9699  -13.2849
            15  C6a C     1.0845  -14.2411
            16  C1a C     2.1111  -14.6516
            17  C1z C     4.4380  -11.2600
            18  C1x C     5.8365  -12.0741
            19  O1a O     0.2807  -13.6706
            20  O6a O     0.2987  -14.2445
            21  O6a O     1.4888  -14.9268
            22  C1y C     5.1445  -10.8565
            23  C1a C     4.4139  -10.3970
            24  C1x C     5.8400  -11.2635
            25  C1c C     5.1445  -10.0672
            26  C1b C     5.8296   -9.6740
            27  C1a C     4.2884   -9.7326
            28  C1b C     6.5112  -10.0707
            29  C1b C     7.2004   -9.6775
            30  C1c C     7.8820  -10.0776
            31  C1a C     8.5712   -9.6844
            32  C1a C     7.8786  -10.8676
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    8  15 1 #Down
            15    8  16 1 #Up
            16   11  17 1
            17   11  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   15  21 2
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1
            24   22  25 1
            25   25  26 1
            26   25  27 1 #Down
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32    9  12 1
            33   10  14 1
            34   13  17 1
            35   22  24 1
///
ENTRY       C04843                      Compound
NAME        (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate;
            (5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic
            acid;
            Trioxilin A3
FORMULA     C20H34O5
MASS        354.2406
REMARK
REACTION    R04609
ENZYME      3.3.2.7
DBLINKS     PubChem: 7400
            ChEBI: 15630
            LipidBank: XPR5011
            3DMET: B04965
            NIKKAJI: J2.755.942E
ATOM        25
            1   C2b C    13.7237  -18.2441
            2   C1c C    13.7237  -19.6407
            3   C2b C    14.9337  -17.5425
            4   C1c C    14.9337  -20.3421
            5   O1a O    12.5137  -20.3421
            6   C1c C    14.9337  -16.1395
            7   C1b C    14.9337  -21.7387
            8   O1a O    16.1500  -19.6407
            9   C1b C    16.1500  -15.4445
            10  O1a O    13.7237  -15.4445
            11  C2b C    16.1500  -22.4403
            12  C2b C    16.1500  -14.0415
            13  C2b C    17.3600  -21.7387
            14  C2b C    17.3600  -13.3399
            15  C1b C    17.3600  -20.3421
            16  C1b C    18.5700  -14.0415
            17  C1b C    18.5700  -19.6407
            18  C1b C    19.7863  -13.3399
            19  C1b C    18.5700  -18.2441
            20  C1b C    20.9963  -14.0415
            21  C1b C    19.7863  -17.5425
            22  C6a C    22.2063  -13.3399
            23  C1a C    19.7863  -16.1395
            24  O6a O    23.4226  -14.0350
            25  O6a O    22.1998  -11.9370
BOND        24
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 2
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
///
ENTRY       C04844                      Compound
NAME        3-Hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate
FORMULA     C19H24O6
MASS        348.1573
REMARK
REACTION    R04597
ENZYME      1.13.11.25
DBLINKS     PubChem: 7401
            ChEBI: 29086
            LIPIDMAPS: LMST02020063
            3DMET: B00749
            NIKKAJI: J1.927.771B
ATOM        25
            1   C1y C     5.4528   -6.8748
            2   C1z C     5.4493   -6.0783
            3   C1y C     4.7737   -7.2701
            4   C1x C     6.8363   -6.8748
            5   C5x C     6.1359   -5.6760
            6   C1x C     4.7626   -5.6863
            7   C1a C     5.4407   -5.2644
            8   C5x C     4.0760   -6.8817
            9   C1b C     4.7772   -8.0651
            10  C1x C     6.8294   -6.0714
            11  O5x O     6.1324   -4.8527
            12  C1x C     4.0725   -6.0860
            13  O5x O     3.3891   -7.3161
            14  C1b C     4.0905   -8.4688
            15  C5a C     4.0836   -9.2603
            16  C2c C     3.3962   -9.6557
            17  C2b C     3.4031  -10.4549
            18  O5a O     4.7927   -9.6706
            19  C1a C     2.6835   -9.2515
            20  C2b C     4.1211  -10.8613
            21  C2c C     4.1282  -11.6821
            22  O1a O     3.4173  -12.0965
            23  C6a C     4.8420  -12.0843
            24  O6a O     4.8491  -12.9051
            25  O6a O     5.5487  -11.6698
BOND        26
            1     3   9 1
            2     4  10 1
            3     5  11 2
            4     6  12 1
            5     8  13 2
            6     9  14 1
            7    14  15 1
            8    15  16 1
            9    16  17 2
            10    5  10 1
            11    8  12 1
            12   15  18 2
            13    1   2 1
            14   16  19 1
            15    1   3 1
            16   17  20 1
            17    1   4 1
            18   20  21 2
            19    2   5 1
            20   21  22 1
            21    2   6 1
            22   21  23 1
            23    2   7 1 #Up
            24   23  24 1
            25    3   8 1
            26   23  25 2
///
ENTRY       C04845                      Compound
NAME        N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-
            glucosylceramide;
            Ceramidetrisaccharide;
            Ceramidetrihexoside;
            N-Acetyl-D-glucosaminyl-1,3-beta-D-galactocyl-1,4-beta-glucosyl-
            1,1'-beta-ceramide;
            GlcNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer;
            GlcNAc-beta1->3LacCer;
            N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-
            glucosylceramide
FORMULA     C39H69N2O18R
REMARK      Same as: G00036
REACTION    R04493 R04610
ENZYME      2.4.1.86        2.4.1.206
DBLINKS     PubChem: 7402
            ChEBI: 17103
ATOM        60
            1   C1c C    12.7239  -12.7046
            2   C1c C    13.4510  -13.1081
            3   N1b N    12.7170  -11.8767
            4   C1b C    12.0105  -13.1254
            5   C2b C    14.1637  -12.6908
            6   O1a O    13.4579  -13.9395
            7   C5a C    13.4228  -11.4559
            8   O2a O    11.2902  -12.7184
            9   C2b C    14.8840  -13.0943
            10  O5a O    13.4159  -10.6314
            11  R   R    14.1430  -11.8629
            12  C1b C    15.6008  -12.6770
            13  C1b C    16.3203  -13.0806
            14  C1b C    17.0371  -12.6632
            15  C1b C    17.7574  -13.0668
            16  C1b C    18.4734  -12.6494
            17  C1b C    19.1937  -13.0488
            18  C1b C    19.9105  -12.6280
            19  C1b C    20.6342  -13.0350
            20  C1b C    21.3469  -12.6142
            21  C1b C    22.0706  -13.0212
            22  C1b C    22.7840  -12.6004
            23  C1b C    23.5069  -13.0074
            24  C1a C    24.2203  -12.5866
            25  C1y C     6.3533  -17.2109
            26  C1y C     6.3533  -18.0314
            27  O2a O     7.0534  -16.7983
            28  O2x O     5.6428  -16.7983
            29  C1y C     5.6428  -18.4467
            30  N1b N     7.0824  -18.5448
            31  C1y C     7.0569  -15.9889
            32  C1y C     4.9350  -17.2109
            33  C1y C     4.9350  -18.0314
            34  O1a O     5.6352  -19.2595
            35  C5a C     8.0930  -18.1516
            36  C1y C     7.7715  -15.5736
            37  C1y C     6.3533  -15.5736
            38  C1b C     4.2315  -16.7983
            39  O1a O     4.2315  -18.4357
            40  C1a C     8.7965  -18.5559
            41  O5a O     8.0853  -17.3346
            42  C1y C     7.7715  -14.7531
            43  O1a O     8.5007  -16.0878
            44  C1y C     6.3533  -14.7531
            45  O1a O     5.6462  -15.9745
            46  O1a O     4.2315  -15.9889
            47  O2a O     8.4759  -14.3371
            48  O2x O     7.0569  -14.3447
            49  C1b C     5.6497  -14.3447
            50  C1y C     9.1794  -13.9404
            51  O1a O     5.6497  -13.5277
            52  C1y C     9.1794  -13.1234
            53  C1y C     9.8796  -14.3371
            54  O2x O     9.8796  -12.7184
            55  C1b C     8.4793  -12.7184
            56  C1y C    10.5901  -13.9404
            57  O1a O     9.8831  -15.1574
            58  C1y C    10.5901  -13.1234
            59  O1a O     7.8594  -13.2402
            60  O1a O    11.2902  -14.3371
BOND        62
            1    12  13 1
            2    13  14 1
            3    14  15 1
            4    15  16 1
            5    16  17 1
            6    17  18 1
            7    18  19 1
            8    19  20 1
            9    20  21 1
            10   21  22 1
            11   22  23 1
            12   23  24 1
            13    1   2 1
            14    1   3 1 #Down
            15    1   4 1
            16    2   5 1
            17    2   6 1 #Up
            18    3   7 1
            19    4   8 1
            20    5   9 2
            21    7  10 2
            22    7  11 1
            23    9  12 1
            24   25  26 1
            25   25  27 1 #Up
            26   25  28 1
            27   26  29 1
            28   26  30 1 #Down
            29   31  27 1 #Up
            30   28  32 1
            31   29  33 1
            32   29  34 1 #Up
            33   30  35 1
            34   31  36 1
            35   31  37 1
            36   32  38 1 #Up
            37   33  39 1 #Down
            38   35  40 1
            39   35  41 2
            40   36  42 1
            41   36  43 1 #Down
            42   37  44 1
            43   37  45 1 #Up
            44   38  46 1
            45   42  47 1 #Up
            46   42  48 1
            47   44  49 1 #Up
            48   50  47 1 #Down
            49   49  51 1
            50   50  52 1
            51   50  53 1
            52   52  54 1
            53   52  55 1 #Up
            54   53  56 1
            55   53  57 1 #Up
            56   54  58 1
            57   55  59 1
            58   56  60 1 #Down
            59   58   8 1 #Up
            60   32  33 1
            61   44  48 1
            62   56  58 1
///
ENTRY       C04847                      Compound
NAME        alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine
FORMULA     C20H35NO16
MASS        545.1956
REMARK      Same as: G00304
REACTION    R04531
ENZYME      2.4.1.87
DBLINKS     PubChem: 7404
            ChEBI: 18217
            NIKKAJI: J782.450E
ATOM        37
            1   C1y C     1.2655    1.2655
            2   C1y C     1.2655    2.0241
            3   O2a O     0.6103    0.8931
            4   C1y C     1.9138    0.8828
            5   O2x O     1.9138    2.4000
            6   C1b C     0.6138    2.4000
            7   C1y C    -0.0379    0.5172
            8   C1y C     2.5724    1.2655
            9   O1a O     1.9103    0.1310
            10  C1y C     2.5724    2.0241
            11  O1a O     0.6138    3.1483
            12  C1y C    -0.0379   -0.2414
            13  O2x O    -0.6966    0.8897
            14  N1b N     3.2345    0.7000
            15  O1a O     3.2207    2.4000
            16  C1y C    -0.6966   -0.6276
            17  O1a O     0.6138   -0.6172
            18  C1y C    -1.3448    0.5172
            19  C5a C     4.1621    1.1862
            20  O2a O    -0.6966   -1.3759
            21  C1y C    -1.3448   -0.2414
            22  C1b C    -1.9931    0.8897
            23  C1a C     4.8103    0.8103
            24  O5a O     4.1586    1.9345
            25  C1y C    -1.3448   -1.7517
            26  O1a O    -1.9966   -0.6138
            27  O1a O    -1.9931    1.6414
            28  O2x O    -2.0035   -1.3759
            29  C1y C    -1.3448   -2.5103
            30  C1y C    -2.6517   -1.7517
            31  C1y C    -2.0035   -2.8931
            32  O1a O    -0.6966   -2.8828
            33  C1y C    -2.6517   -2.5103
            34  C1b C    -3.3034   -1.3759
            35  O1a O    -2.0069   -3.6414
            36  O1a O    -3.3034   -2.8828
            37  O1a O    -3.3034   -0.6276
BOND        39
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   14  19 1
            19   16  20 1 #Up
            20   16  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   25  20 1 #Down
            25   21  26 1 #Up
            26   22  27 1
            27   25  28 1
            28   25  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1
            33   30  34 1 #Up
            34   31  35 1 #Up
            35   33  36 1 #Up
            36   34  37 1
            37    8  10 1
            38   18  21 1
            39   31  33 1
///
ENTRY       C04848                      Compound
NAME        Variant-surface-glycoprotein 1,2-dimyristyl-sn-phosphatidylinositol;
            Variant-surface-glycoprotein
            1,2-ditetradecanoyl-sn-phosphatidylinositol
FORMULA     C89H159N3O53PR(C2H2NOR)n
REMARK
REACTION    R04459
ENZYME      4.6.1.14
DBLINKS     PubChem: 7405
            3DMET: B04967
ATOM        152
            1   C1y C    40.1800  -10.8500
            2   C1y C    40.1800  -12.2500
            3   C1y C    41.3700  -12.9500
            4   C1y C    42.6300  -12.2500
            5   C1y C    42.6300  -10.8500
            6   C1y C    41.3700  -10.1500
            7   O2a O    38.9900  -12.9500
            8   O1a O    41.3700   -8.7500
            9   O1a O    38.9900  -10.1500
            10  O2b O    41.3700  -14.3500
            11  O1a O    43.8200  -12.9500
            12  O1a O    43.8200  -10.1500
            13  P1b P    42.6300  -15.0500
            14  O1c O    41.9300  -16.2400
            15  O1c O    43.3300  -13.8600
            16  O2b O    43.8200  -15.7500
            17  C1b C    45.0100  -15.0500
            18  C1c C    46.2700  -15.7500
            19  C1b C    47.4600  -15.0500
            20  O7a O    48.6500  -15.7500
            21  O7a O    46.2700  -17.1500
            22  C7a C    48.6500  -17.1500
            23  C1b C    49.8400  -17.8500
            24  O6a O    47.4600  -17.8500
            25  C1b C    49.8400  -19.2500
            26  C1b C    51.1000  -19.9500
            27  C7a C    45.0800  -17.8500
            28  O6a O    43.8200  -17.1500
            29  C1b C    45.0800  -19.2500
            30  C1b C    43.8200  -19.9500
            31  C1b C    43.8200  -21.3500
            32  C1b C    42.6300  -22.0500
            33  C1b C    42.6300  -23.4500
            34  C1b C    41.4400  -24.1500
            35  C1b C    41.4400  -25.5500
            36  C1b C    40.1800  -26.2500
            37  C1b C    40.1800  -27.6500
            38  C1b C    38.9900  -28.3500
            39  C1b C    38.9900  -29.7500
            40  C1b C    37.8000  -30.4500
            41  C1a C    37.8000  -31.8500
            42  C1b C    51.1000  -21.3500
            43  C1b C    52.2900  -22.0500
            44  C1b C    52.2900  -23.4500
            45  C1b C    53.4800  -24.1500
            46  C1b C    53.4800  -25.5500
            47  C1b C    54.7400  -26.2500
            48  C1b C    54.7400  -27.6500
            49  C1b C    55.9300  -28.3500
            50  C1b C    55.9300  -29.7500
            51  C1a C    57.1200  -30.4500
            52  C1y C    37.8000  -13.6500
            53  O2x O    36.6100  -12.9500
            54  C1y C    35.3500  -13.6500
            55  C1y C    35.3500  -15.0500
            56  C1y C    36.5400  -15.7500
            57  C1y C    37.8000  -15.0500
            58  N1a N    38.9900  -15.7500
            59  O2a O    34.1600  -15.7500
            60  O1a O    36.5400  -17.1500
            61  C1b C    34.1600  -12.9500
            62  O1a O    34.1600  -11.5500
            63  C1y C    32.9700  -16.4500
            64  O2x O    31.7800  -15.7500
            65  C1y C    30.5200  -16.4500
            66  C1y C    30.5200  -17.8500
            67  C1y C    31.7100  -18.5500
            68  C1y C    32.9700  -17.8500
            69  O1a O    29.3300  -18.5500
            70  C1b C    29.3300  -15.7500
            71  O1a O    34.1600  -18.5500
            72  O2a O    31.7100  -19.9500
            73  O2a O    29.3300  -14.3500
            74  C1y C    28.1400  -13.6500
            75  O2x O    28.1400  -12.2500
            76  C1y C    26.8800  -11.5500
            77  C1y C    25.6900  -12.2500
            78  C1y C    25.6900  -13.6500
            79  C1y C    26.8800  -14.3500
            80  O2a O    26.8800  -15.7500
            81  O1a O    24.5000  -14.3500
            82  C1b C    26.8800  -10.1500
            83  O1a O    24.5000  -11.5500
            84  O1a O    28.1400   -9.4500
            85  N1a N     9.9400  -17.1500
            86  C1c C    11.1300  -16.4500
            87  R   R    11.1300  -15.0500
            88  C5a C    12.3900  -17.1500
            89  O5a O    12.3900  -18.5500
            90  N1b N    13.5800  -16.4500
            91  C1c C    14.7700  -17.1500
            92  R   R    14.7700  -18.5500
            93  C5a C    16.0300  -16.4500
            94  O5a O    16.0300  -15.0500
            95  N1b N    17.2200  -17.1500
            96  C1b C    18.4100  -16.4500
            97  C1b C    19.6700  -17.1500
            98  O2a O    20.8600  -16.4500
            99  C1b C    22.0500  -15.7500
            100 C1y C    23.3100  -16.4500
            101 C1y C    23.3100  -17.8500
            102 C1y C    24.5000  -18.5500
            103 C1y C    25.6900  -17.8500
            104 C1y C    25.6900  -16.4500
            105 O2x O    24.5000  -15.7500
            106 O1a O    22.0500  -18.5500
            107 O1a O    24.5000  -19.9500
            108 O1a O    26.8800  -18.5500
            109 C1y C    31.7100  -21.3500
            110 O2x O    30.4976  -22.0500
            111 C1y C    30.4976  -23.4500
            112 C1y C    31.7100  -24.1500
            113 C1y C    32.9224  -23.4500
            114 C1y C    32.9224  -22.0500
            115 C1b C    29.2851  -24.1500
            116 O2a O    34.1349  -21.3500
            117 C1y C    35.3473  -22.0500
            118 O2x O    35.3473  -23.4500
            119 C1y C    36.5597  -24.1500
            120 C1y C    37.7722  -23.4500
            121 C1y C    37.7722  -22.0500
            122 C1y C    36.5597  -21.3500
            123 O1a O    31.7100  -25.5500
            124 O1a O    34.1349  -24.1500
            125 C1b C    36.5597  -25.5500
            126 O1a O    35.3473  -26.2500
            127 O1a O    38.9846  -24.1500
            128 O1a O    38.9846  -21.3500
            129 O1a O    36.5597  -19.9500
            130 O2a O    28.0727  -23.4500
            131 C1y C    26.8603  -24.1500
            132 O2x O    25.6627  -23.4585
            133 C1y C    24.4502  -24.1584
            134 C1y C    24.4501  -25.5584
            135 C1y C    25.6476  -26.2499
            136 C1y C    26.8601  -25.5500
            137 O2a O    28.0726  -26.2500
            138 C1b C    23.2378  -23.4584
            139 O1a O    23.2377  -26.2584
            140 O1a O    25.6476  -27.6499
            141 C1y C    28.0726  -27.6500
            142 O2x O    26.8582  -28.3511
            143 C1y C    26.8582  -29.7511
            144 C1y C    28.0706  -30.4511
            145 C1y C    29.2850  -29.7500
            146 C1y C    29.2850  -28.3500
            147 O1a O    23.2378  -22.0584
            148 C1b C    25.6458  -30.4511
            149 O1a O    28.0706  -31.8511
            150 O1a O    30.4974  -30.4500
            151 O1a O    30.4974  -27.6500
            152 O1a O    24.4333  -29.7511
BOND        160
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1 #Down
            8     6   8 1 #Down
            9     1   9 1 #Up
            10    3  10 1 #Up
            11    4  11 1 #Up
            12    5  12 1 #Up
            13   10  13 1
            14   13  14 1
            15   13  15 2
            16   13  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   18  21 1 #Up
            22   20  22 1
            23   22  23 1
            24   22  24 2
            25   23  25 1
            26   25  26 1
            27   21  27 1
            28   27  28 2
            29   27  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   26  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   52   7 1 #Down
            53   52  53 1
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   52  57 1
            59   57  58 1 #Down
            60   55  59 1 #Down
            61   56  60 1 #Up
            62   54  61 1 #Up
            63   61  62 1
            64   63  59 1 #Down
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   63  68 1
            71   66  69 1 #Down
            72   65  70 1 #Up
            73   68  71 1 #Up
            74   67  72 1 #Up
            75   70  73 1
            76   74  73 1 #Down
            77   74  75 1
            78   75  76 1
            79   76  77 1
            80   77  78 1
            81   78  79 1
            82   74  79 1
            83   79  80 1 #Up
            84   78  81 1 #Up
            85   76  82 1 #Up
            86   77  83 1 #Down
            87   82  84 1
            88   85  86 1
            89   86  87 1 #Up
            90   86  88 1
            91   88  89 2
            92   88  90 1
            93   90  91 1
            94   91  92 1 #Down
            95   91  93 1
            96   93  94 2
            97   93  95 1
            98   95  96 1
            99   96  97 1
            100  97  98 1
            101  98  99 1
            102 100  99 1 #Up
            103 100 101 1
            104 101 102 1
            105 102 103 1
            106 103 104 1
            107 104 105 1
            108 100 105 1
            109 101 106 1 #Down
            110 102 107 1 #Up
            111 103 108 1 #Up
            112 104  80 1 #Down
            113 109  72 1 #Down
            114 109 110 1
            115 110 111 1
            116 111 112 1
            117 112 113 1
            118 113 114 1
            119 109 114 1
            120 111 115 1 #Up
            121 114 116 1 #Down
            122 117 116 1 #Down
            123 117 118 1
            124 118 119 1
            125 119 120 1
            126 120 121 1
            127 121 122 1
            128 117 122 1
            129 112 123 1 #Up
            130 113 124 1 #Up
            131 119 125 1 #Up
            132 125 126 1
            133 120 127 1 #Up
            134 121 128 1 #Up
            135 122 129 1 #Down
            136 115 130 1
            137 131 130 1 #Down
            138 131 132 1
            139 132 133 1
            140 133 134 1
            141 134 135 1
            142 135 136 1
            143 131 136 1
            144 136 137 1 #Down
            145 133 138 1 #Up
            146 134 139 1 #Up
            147 135 140 1 #Up
            148 141 137 1 #Down
            149 141 142 1
            150 142 143 1
            151 143 144 1
            152 144 145 1
            153 145 146 1
            154 141 146 1
            155 138 147 1
            156 143 148 1 #Up
            157 144 149 1 #Up
            158 145 150 1 #Up
            159 146 151 1 #Down
            160 148 152 1
BRACKET     1    12.0400  -19.3200   12.0400  -15.1200
            1    15.1200  -15.1200   15.1200  -19.3200
            1  n
  ORIGINAL  1   88  89  90  91  92
  REPEAT    1
///
ENTRY       C04849                      Compound
NAME        (5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoic
            acid;
            (5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-
            trienoate;
            Hepoxilin A3
FORMULA     C20H32O4
MASS        336.2301
REMARK
REACTION    R04609
ENZYME      3.3.2.7
DBLINKS     PubChem: 7406
            ChEBI: 15631
            LipidBank: XPR5001
            3DMET: B04968
            NIKKAJI: J2.755.995F
ATOM        24
            1   C1y C    -0.5103    1.5759
            2   C1y C    -1.2276    1.9931
            3   O2x O    -1.2310    1.1690
            4   C2b C    -0.5069    0.7414
            5   C1b C    -1.2310    2.8172
            6   C2b C     0.2069    0.3241
            7   C2b C    -1.9448    3.2310
            8   C1c C     0.2069   -0.5034
            9   C2b C    -2.6621    2.8172
            10  C1b C     0.9310   -0.9172
            11  O1a O    -0.5069   -0.9138
            12  C1b C    -2.6621    1.9862
            13  C2b C     0.9310   -1.7448
            14  C1b C    -3.3862    1.5724
            15  C2b C     1.6448   -2.1621
            16  C1b C    -3.3862    0.7414
            17  C1b C     2.3655   -1.7448
            18  C1b C    -4.1000    0.3241
            19  C1b C     3.0862   -2.1621
            20  C1a C    -4.1000   -0.5034
            21  C1b C     3.8034   -1.7448
            22  C6a C     4.5207   -2.1621
            23  O6a O     4.5207   -2.9931
            24  O6a O     5.2345   -1.7448
BOND        24
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    2   3 1
///
ENTRY       C04850                      Compound
NAME        1,3-beta-D-Galactosyl-(alpha-1,4-L-fucosyl)-N-acetyl-D-glucosaminyl-
            R
FORMULA     C20H34NO15R
REACTION    R04553
ENZYME      2.4.1.65
DBLINKS     PubChem: 7407
            ChEBI: 18914
ATOM        37
            1   C1y C    23.3443  -13.3540
            2   C1y C    23.3443  -11.9440
            3   C1y C    24.5492  -14.0655
            4   O2a O    22.1330  -14.0461
            5   O2x O    24.5492  -11.2519
            6   C1b C    22.1330  -11.2519
            7   C1y C    25.7733  -13.3540
            8   O2a O    24.5427  -15.4626
            9   C1y C    25.7733  -11.9440
            10  O1a O    22.1330   -9.8545
            11  N1b N    26.9781  -14.0526
            12  O2a O    26.9781  -11.2453
            13  C5a C    28.1831  -13.3540
            14  R   R    26.9718   -9.8545
            15  C1a C    29.3944  -14.0526
            16  O5a O    28.1768  -11.9568
            17  C1y C    20.7330  -14.0461
            18  O2x O    20.0400  -12.8462
            19  C1y C    18.6400  -12.8465
            20  C1y C    17.9402  -14.0590
            21  C1y C    18.6332  -15.2589
            22  C1y C    20.0332  -15.2587
            23  O1a O    20.7332  -16.4711
            24  O1a O    17.9332  -16.4713
            25  O1a O    16.5402  -14.0590
            26  C1a C    17.9400  -11.6340
            27  C1y C    24.5427  -16.8626
            28  O2x O    23.3478  -17.5528
            29  C1y C    23.3481  -18.9528
            30  C1y C    24.5607  -19.6526
            31  C1y C    25.7556  -18.9624
            32  C1y C    25.7553  -17.5624
            33  O1a O    26.9677  -16.8624
            34  O1a O    26.9680  -19.6624
            35  O1a O    24.5607  -21.0526
            36  C1b C    22.1357  -19.6528
            37  O1a O    22.1357  -21.0528
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    7  11 1 #Down
            11    9  12 1 #Up
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16    7   9 1
            17   17   4 1 #Up
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   17  22 1
            24   22  23 1 #Up
            25   21  24 1 #Down
            26   20  25 1 #Down
            27   19  26 1 #Down
            28   27   8 1 #Up
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   27  32 1
            35   32  33 1 #Down
            36   31  34 1 #Up
            37   30  35 1 #Up
            38   29  36 1 #Up
            39   36  37 1
///
ENTRY       C04851                      Compound
NAME        MurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)-diphospho-
            undecaprenol;
            Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-
            lysyl-D-alanyl-D-alanine
FORMULA     C86H143N7O21P2
MASS        1671.9812
REMARK      Same as: G10552
REACTION    R05629 R05662
PATHWAY     ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.4.1.227       2.7.8.13
DBLINKS     PubChem: 7408
            ChEBI: 37738
            3DMET: B04969
            NIKKAJI: J2.756.131D
ATOM        116
            1   C1y C    32.8300  -18.6200
            2   C1y C    32.8300  -17.2200
            3   C1y C    31.6400  -19.3200
            4   N1b N    34.1600  -19.8100
            5   O2x O    31.6400  -16.5900
            6   O2b O    34.0200  -16.5900
            7   C1y C    30.4500  -18.6200
            8   O2a O    31.6400  -20.6500
            9   C5a C    34.1600  -21.2100
            10  C1y C    30.4500  -17.2200
            11  O1a O    29.3300  -19.3200
            12  C1c C    30.4500  -21.3500
            13  C1a C    35.3500  -21.8400
            14  O5a O    32.9700  -21.9100
            15  C1b C    29.3300  -16.5900
            16  C5a C    30.4500  -22.6800
            17  C1a C    29.3300  -20.6500
            18  O1a O    28.0700  -17.2200
            19  N1b N    28.9800  -24.0800
            20  O5a O    31.6400  -23.3800
            21  C1c C    28.9800  -25.5500
            22  C5a C    27.6500  -26.0400
            23  C1a C    30.1000  -26.3200
            24  N1b N    26.5300  -24.8500
            25  O5a O    27.6500  -27.3700
            26  C1c C    26.0400  -23.4500
            27  C1b C    24.7100  -23.1000
            28  C6a C    27.0200  -22.5400
            29  C1b C    23.6600  -24.0100
            30  O6a O    28.3500  -22.8900
            31  O6a O    26.6000  -21.2800
            32  C5a C    22.5400  -23.3100
            33  N1b N    21.2800  -24.2900
            34  O5a O    22.5400  -21.9100
            35  C1c C    21.3500  -26.0400
            36  C5a C    22.6100  -26.5300
            37  C1b C    20.2300  -26.8100
            38  N1b N    22.6100  -27.8600
            39  O5a O    23.7300  -25.6900
            40  C1b C    18.9000  -26.3900
            41  C1c C    22.6100  -29.1900
            42  C1b C    18.0600  -27.3700
            43  C5a C    23.9400  -29.6100
            44  C1a C    21.4900  -29.9600
            45  C1b C    16.8000  -26.9500
            46  N1b N    23.9400  -30.9400
            47  O5a O    24.9900  -28.8400
            48  N1a N    15.9600  -28.0000
            49  C1c C    23.9400  -32.2700
            50  C6a C    25.2000  -32.7600
            51  C1a C    22.7500  -33.0400
            52  O6a O    26.3200  -31.9200
            53  O6a O    25.2000  -34.0900
            54  C1b C    45.1500  -13.4400
            55  C1b C    44.1000  -14.1400
            56  C2c C    42.8400  -13.4400
            57  C1a C    42.8400  -12.0400
            58  C1b C    41.6500  -15.5400
            59  C2b C    41.6500  -14.1400
            60  O2b O    39.9000  -16.5900
            61  C1a C    58.8700  -14.1400
            62  C2c C    57.6100  -13.4400
            63  C2b C    56.3500  -14.1400
            64  C1a C    57.6100  -12.0400
            65  C1b C    55.0900  -13.4400
            66  C1b C    53.9000  -14.1400
            67  C2c C    52.6400  -13.4400
            68  C2b C    51.3800  -14.1400
            69  C1a C    52.6400  -12.0400
            70  C1b C    50.1200  -13.4400
            71  C1b C    48.9300  -14.1400
            72  C2c C    47.6700  -13.4400
            73  C2b C    46.4100  -14.1400
            74  C1a C    47.6700  -12.0400
            75  P1b P    38.4300  -16.5900
            76  O2c O    36.9600  -16.5900
            77  O1c O    38.4300  -15.1200
            78  O1c O    38.4300  -18.0600
            79  P1b P    35.4900  -16.5900
            80  O1c O    35.4900  -15.1200
            81  O1c O    35.4900  -18.0600
            82  C1b C    44.1000  -14.1400
            83  C2c C    42.8400  -13.4400
            84  C1a C    42.8400  -12.0400
            85  C1b C    41.6500  -15.5400
            86  C2b C    41.6500  -14.1400
            87  C1b C    44.1000  -14.1400
            88  C2c C    42.8400  -13.4400
            89  C1a C    42.8400  -12.0400
            90  C1b C    41.6500  -15.5400
            91  C2b C    41.6500  -14.1400
            92  C1b C    44.1000  -14.1400
            93  C2c C    42.8400  -13.4400
            94  C1a C    42.8400  -12.0400
            95  C1b C    41.6500  -15.5400
            96  C2b C    41.6500  -14.1400
            97  C1b C    44.1000  -14.1400
            98  C2c C    42.8400  -13.4400
            99  C1a C    42.8400  -12.0400
            100 C1b C    41.6500  -15.5400
            101 C2b C    41.6500  -14.1400
            102 C1b C    44.1000  -14.1400
            103 C2c C    42.8400  -13.4400
            104 C1a C    42.8400  -12.0400
            105 C1b C    41.6500  -15.5400
            106 C2b C    41.6500  -14.1400
            107 C1b C    44.1000  -14.1400
            108 C2c C    42.8400  -13.4400
            109 C1a C    42.8400  -12.0400
            110 C1b C    41.6500  -15.5400
            111 C2b C    41.6500  -14.1400
            112 C1b C    44.1000  -14.1400
            113 C2c C    42.8400  -13.4400
            114 C1a C    42.8400  -12.0400
            115 C1b C    41.6500  -15.5400
            116 C2b C    41.6500  -14.1400
BOND        116
            1    45  48 1
            2    46  49 1
            3    49  50 1
            4    49  51 1 #Up
            5    50  52 1
            6    50  53 2
            7     7  10 1
            8     1   2 1
            9     1   3 1
            10    1   4 1 #Down
            11    2   5 1
            12    2   6 1 #Down
            13    3   7 1
            14    3   8 1 #Up
            15    4   9 1
            16    5  10 1
            17    7  11 1 #Down
            18    8  12 1
            19    9  13 1
            20    9  14 2
            21   10  15 1 #Up
            22   12  16 1
            23   12  17 1 #Up
            24   15  18 1
            25   16  19 1
            26   16  20 2
            27   21  19 1 #Up
            28   21  22 1
            29   21  23 1
            30   22  24 1
            31   22  25 2
            32   26  24 1 #Down
            33   26  27 1
            34   26  28 1
            35   27  29 1
            36   28  30 1
            37   28  31 2
            38   29  32 1
            39   32  33 1
            40   32  34 2
            41   35  33 1 #Down
            42   35  36 1
            43   35  37 1
            44   36  38 1
            45   36  39 2
            46   37  40 1
            47   41  38 1 #Up
            48   40  42 1
            49   41  43 1
            50   41  44 1
            51   42  45 1
            52   43  46 1
            53   43  47 2
            54   65  66 1
            55   66  67 1
            56   67  68 2
            57   67  69 1
            58   68  70 1
            59   63  65 1
            60   61  62 1
            61   62  63 2
            62   70  71 1
            63   71  72 1
            64   72  73 2
            65   72  74 1
            66   73  54 1
            67   62  64 1
            68   60  75 1
            69   75  76 1
            70   75  77 1
            71   75  78 2
            72   76  79 1
            73   79   6 1
            74   79  80 1
            75   79  81 2
            76   54  55 1
            77   56  57 1
            78   56  55 1
            79   58  59 1
            80   59  56 2
            81   58  82 1
            82   83  84 1
            83   83  82 1
            84   85  86 1
            85   86  83 2
            86   85  87 1
            87   88  89 1
            88   88  87 1
            89   90  91 1
            90   91  88 2
            91   90  92 1
            92   93  94 1
            93   93  92 1
            94   95  96 1
            95   96  93 2
            96   95  97 1
            97   98  99 1
            98   98  97 1
            99  100 101 1
            100 101  98 2
            101 100 102 1
            102 103 104 1
            103 103 102 1
            104 105 106 1
            105 106 103 2
            106 105 107 1
            107 108 109 1
            108 108 107 1
            109 110 111 1
            110 111 108 2
            111 110 112 1
            112 113 114 1
            113 113 112 1
            114 115 116 1
            115 116 113 2
            116 115  60 1
BRACKET     1    41.3000  -16.5900   41.3000  -11.4100
            1    44.3100  -11.4100   44.3100  -16.5900
            1  8
  ORIGINAL  1   55  56  57  58  59
  REPEAT    1   82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97
            1   98  99 100 101 102 103 104 105 106 107 108 109 110 111 112 113
            1  114 115 116
///
ENTRY       C04853                      Compound
NAME        20-OH-Leukotriene B4;
            20-OH-LTB4;
            20-Hydroxy-leukotriene B4;
            (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyeicosa-6,8,10,14-
            tetraenoate;
            (6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14-
            tetraenoate
FORMULA     C20H32O5
MASS        352.225
REMARK
REACTION    R03866 R04616
PATHWAY     ko00590  Arachidonic acid metabolism
ENZYME      1.14.13.30
DBLINKS     PubChem: 7409
            ChEBI: 15646
            LIPIDMAPS: LMFA03020018
            LipidBank: XPR3120
            3DMET: B01798
            NIKKAJI: J381.079H
ATOM        25
            1   C2b C    26.3988  -15.9221
            2   C2b C    25.0143  -15.8580
            3   C1c C    27.5942  -15.1548
            4   C2b C    23.7723  -15.1607
            5   C1b C    28.8000  -15.8404
            6   O1a O    27.5884  -13.7703
            7   C2b C    22.5536  -15.8884
            8   C1b C    29.9954  -15.1431
            9   C2b C    21.3290  -15.1840
            10  C1b C    31.2024  -15.8230
            11  C2b C    20.1103  -15.8942
            12  C6a C    32.3966  -15.1186
            13  C1c C    18.8987  -15.2083
            14  O6a O    33.6037  -15.8113
            15  O6a O    32.3850  -13.7353
            16  C1b C    17.6974  -15.8942
            17  O1a O    18.8987  -13.8183
            18  C2b C    17.6974  -17.2959
            19  C2b C    18.8987  -18.0062
            20  C1b C    20.1103  -17.2959
            21  C1b C    21.3347  -18.0062
            22  C1b C    22.5593  -17.3018
            23  C1b C    23.8013  -18.0062
            24  C1b C    25.0319  -17.2901
            25  O1a O    26.2560  -17.9995
BOND        24
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 1 #Up
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
///
ENTRY       C04855                      Compound
NAME        alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-
            glucosaminyl-R;
            alpha-D-Galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N-
            acetylglucosaminyl-R
FORMULA     C20H34NO16R
REACTION    R02791
ENZYME      2.4.1.87
DBLINKS     PubChem: 7410
            ChEBI: 17785
ATOM        38
            1   C1y C     1.2000    1.3241
            2   C1y C     1.2000    2.0828
            3   O2a O     0.5483    0.9517
            4   C1y C     1.8483    0.9414
            5   O2x O     1.8483    2.4552
            6   C1b C     0.5483    2.4552
            7   C1y C    -0.1034    0.5724
            8   C1y C     2.5069    1.3241
            9   O1a O     1.8448    0.1897
            10  C1y C     2.5069    2.0828
            11  O1a O     0.5483    3.2069
            12  C1y C    -0.1034   -0.1862
            13  O2x O    -0.7586    0.9483
            14  N1b N     3.6759    0.9103
            15  O2a O     3.1552    2.4586
            16  C1y C    -0.7586   -0.5690
            17  O1a O     0.5483   -0.5586
            18  C1y C    -1.4103    0.5724
            19  C5a C     3.6793    0.1621
            20  R   R     3.8034    2.0862
            21  O2a O    -0.7621   -1.3172
            22  C1y C    -1.4103   -0.1862
            23  C1b C    -2.0586    0.9483
            24  C1a C     3.0276   -0.2138
            25  O5a O     4.3310   -0.2103
            26  C1y C    -1.4103   -1.6931
            27  O1a O    -2.0621   -0.5586
            28  O1a O    -2.0586    1.6965
            29  O2x O    -2.0690   -1.3172
            30  C1y C    -1.4103   -2.4517
            31  C1y C    -2.7172   -1.6931
            32  C1y C    -2.0690   -2.8345
            33  O1a O    -0.7621   -2.8241
            34  C1y C    -2.7172   -2.4517
            35  C1b C    -3.3690   -1.3172
            36  O1a O    -2.0724   -3.5862
            37  O1a O    -3.3690   -2.8241
            38  O1a O    -3.3690   -0.5690
BOND        40
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1 #Up
            21   16  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   19  25 2
            25   26  21 1 #Down
            26   22  27 1 #Up
            27   23  28 1
            28   26  29 1
            29   26  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Down
            33   31  34 1
            34   31  35 1 #Up
            35   32  36 1 #Up
            36   34  37 1 #Up
            37   35  38 1
            38    8  10 1
            39   18  22 1
            40   32  34 1
///
ENTRY       C04856                      Compound
NAME        (6S)-6-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide;
            6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
FORMULA     C21H31N7O15P2
MASS        683.1353
REACTION    R00129
ENZYME      4.2.1.93
DBLINKS     PubChem: 7411
            ChEBI: 15644
            PDB-CCD: NAX
            NIKKAJI: J2.756.245K
ATOM        45
            1   N4y N    35.8593  -20.9570
            2   C8y C    34.5321  -20.4892
            3   C1y C    35.5378  -23.1498
            4   C8x C    36.7248  -19.8402
            5   C8y C    34.5672  -19.0800
            6   N5x N    33.2983  -21.1734
            7   O2x O    34.4736  -22.3838
            8   C1y C    35.1459  -24.3544
            9   N5x N    35.9238  -18.6707
            10  C8y C    33.3568  -18.3492
            11  C8x C    32.0878  -20.4425
            12  C1y C    33.4327  -23.1264
            13  C1y C    33.8479  -24.3544
            14  O1a O    35.6489  -25.3893
            15  N5x N    32.1170  -19.0215
            16  N1a N    33.3859  -16.9341
            17  C1b C    32.2223  -22.7521
            18  O1a O    33.1111  -25.4011
            19  O2b O    31.1932  -22.7053
            20  P1b P    29.8015  -22.6996
            21  O2c O    28.0649  -22.7053
            22  O1c O    29.8015  -24.1966
            23  O1c O    29.8074  -21.2611
            24  P1b P    26.4568  -22.6996
            25  O2b O    25.0768  -22.7053
            26  O1c O    26.4685  -24.1381
            27  O1c O    26.4568  -21.2611
            28  C1b C    23.5858  -22.6762
            29  C1y C    22.7730  -23.3194
            30  O2x O    21.7028  -22.6119
            31  C1y C    22.4338  -24.6351
            32  C1y C    20.6737  -23.4187
            33  C1y C    21.1007  -24.6585
            34  O1a O    23.2290  -25.7460
            35  N1y N    20.0188  -21.7406
            36  O1a O    20.3696  -25.7460
            37  C2x C    21.2409  -21.0330
            38  C1y C    18.7909  -21.0330
            39  C2y C    21.2409  -19.6181
            40  C1x C    18.7909  -19.6181
            41  O1a O    17.5747  -21.7406
            42  C1x C    20.0188  -18.9164
            43  C5a C    22.4630  -18.9164
            44  N1a N    22.4630  -17.5013
            45  O5a O    23.6851  -19.6238
BOND        49
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   29  28 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1 #Up
            36   35  37 1
            37   35  38 1
            38   37  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   39  42 1
            42   39  43 1
            43   43  44 1
            44   43  45 2
            45    5   9 1
            46   11  15 1
            47   12  13 1
            48   32  33 1
            49   40  42 1
///
ENTRY       C04857                      Compound
NAME        2,3-Di-O-acyl-1-O-(6-O-alpha-D-galactosyl-beta-D-galactosyl)-D-
            glycerol
FORMULA     C17H26O15R2
REMARK
DBLINKS     PubChem: 7412
ATOM        34
            1   C1y C     2.4483    1.2414
            2   C1y C     2.4483    2.0759
            3   O2a O     1.7310    0.8310
            4   C1y C     3.1655    0.8172
            5   O2x O     3.1655    2.4897
            6   C1b C     1.7345    2.4897
            7   C1y C     1.0207    0.4138
            8   C1y C     3.8862    1.2414
            9   O1a O     3.1621   -0.0069
            10  C1y C     3.8862    2.0759
            11  O1a O     1.7345    3.3138
            12  O2x O     0.2931    0.8276
            13  C1y C     1.0207   -0.4172
            14  O1a O     4.5310    0.8414
            15  O1a O     4.5759    2.4448
            16  C1y C    -0.4207    0.4138
            17  C1y C     0.2931   -0.8379
            18  O1a O     1.7828   -0.7621
            19  C1y C    -0.4207   -0.4172
            20  C1b C    -1.1345    0.8276
            21  O1a O     0.3138   -1.7828
            22  O1a O    -1.1345   -0.8276
            23  O2a O    -1.8621    0.4138
            24  C1b C    -1.8621   -0.4103
            25  C1c C    -2.5793   -0.8241
            26  C1b C    -2.5793   -1.6483
            27  O7a O    -3.2931   -0.4103
            28  O7a O    -3.2931   -2.0586
            29  C7a C    -4.0069   -0.8241
            30  C7a C    -3.2931   -2.8862
            31  O6a O    -4.7241   -0.4069
            32  R   R    -4.0069   -1.6483
            33  O6a O    -4.0103   -3.2966
            34  R   R    -2.5793   -3.2966
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 2
            31   29  32 1
            32   30  33 2
            33   30  34 1
            34    8  10 1
            35   17  19 1
///
ENTRY       C04858                      Compound
NAME        Apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside];
            7-O-(beta-D-Apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-
            trihydroxyflavone;
            Apiin;
            7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-
            hydroxy-2-(4-hydroxy-phenyl)-4H-1-benzopyran-4-one;
            Apioside
FORMULA     C26H28O14
MASS        564.1479
REMARK
REACTION    R04526 R04618
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.3.1.115       2.4.2.25
DBLINKS     CAS: 26544-34-3
            PubChem: 7413
            ChEBI: 15932
            KNApSAcK: C00001019
            3DMET: B01799
            NIKKAJI: J41.409C
ATOM        40
            1   C8y C    27.7077  -14.4773
            2   C8x C    27.7077  -15.8360
            3   C8y C    28.8871  -16.5153
            4   C8x C    28.8871  -13.7979
            5   C8y C    30.0597  -14.4773
            6   C8y C    30.0540  -15.8360
            7   C8y C    31.2277  -16.5202
            8   C8x C    32.4072  -15.8460
            9   C8y C    32.4129  -14.4873
            10  O2x O    31.2392  -13.8029
            11  C8y C    33.5924  -13.8129
            12  C8x C    34.7627  -14.5005
            13  C8x C    36.0122  -13.8263
            14  C8y C    35.9479  -12.4676
            15  C8x C    34.7742  -11.7832
            16  C8x C    33.5947  -12.4576
            17  O5x O    31.2219  -17.8789
            18  O1a O    28.8903  -17.8740
            19  O2a O    26.5313  -13.7973
            20  O1a O    37.1274  -11.7932
            21  C1y C    25.3544  -14.4760
            22  O2x O    24.1837  -13.7988
            23  C1y C    23.0067  -14.4776
            24  C1y C    23.0060  -15.8363
            25  C1y C    24.1822  -16.5161
            26  C1y C    25.3592  -15.8374
            27  C1b C    21.8303  -13.7976
            28  O1a O    21.8290  -16.5150
            29  O1a O    24.1815  -17.8748
            30  O2a O    26.5369  -16.5150
            31  C1y C    26.5754  -19.6923
            32  C1y C    26.1568  -20.9893
            33  O2x O    25.4775  -18.8963
            34  C1x C    24.3754  -19.6979
            35  C1z C    24.7981  -20.9893
            36  O1a O    26.9565  -22.0876
            37  O1a O    24.0007  -22.0893
            38  C1b C    23.6111  -20.3098
            39  O1a O    23.6060  -18.9512
            40  O1a O    20.6534  -14.4763
BOND        44
            1     1  19 1
            2     8   9 2
            3    14  20 1
            4     9  10 1
            5    21  19 1 #Up
            6    10   5 1
            7     9  11 1
            8     1   2 2
            9     2   3 1
            10   21  22 1
            11   22  23 1
            12   23  24 1
            13   24  25 1
            14   25  26 1
            15   26  21 1
            16    3   6 2
            17   23  27 1 #Up
            18    5   4 2
            19   24  28 1 #Down
            20    4   1 1
            21   25  29 1 #Up
            22   11  12 2
            23   26  30 1 #Down
            24   12  13 1
            25   31  30 1 #Up
            26   13  14 2
            27   14  15 1
            28   15  16 2
            29   16  11 1
            30   32  31 1
            31   31  33 1
            32   33  34 1
            33   34  35 1
            34   35  32 1
            35    5   6 1
            36   32  36 1 #Down
            37    7  17 2
            38   35  37 1 #Down
            39    6   7 1
            40   35  38 1 #Up
            41    3  18 1
            42   38  39 1
            43    7   8 1
            44   27  40 1
///
ENTRY       C04859                      Compound
NAME        (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol
            3-O-beta-D-glucoside
FORMULA     C33H52O9
MASS        592.3611
REACTION    R04577
ENZYME      2.4.1.192
DBLINKS     PubChem: 7414
            ChEBI: 15575
            NIKKAJI: J264.622F
ATOM        42
            1   O2a O     8.4389   -8.2127
            2   C1y C     7.7217   -8.6161
            3   O2x O     7.0045   -8.2058
            4   C1y C     7.7217   -9.4437
            5   C1y C     6.2872   -8.6196
            6   C1y C     7.0045   -9.8575
            7   O1a O     8.4355   -9.8575
            8   C1y C     6.2872   -9.4471
            9   C1b C     5.5700   -8.2058
            10  O1a O     7.0079  -10.6851
            11  O1a O     5.5734   -9.8609
            12  O1a O     4.8527   -8.6127
            13  C1a C    14.7929   -2.8340
            14  C1z C    15.1980   -3.5333
            15  C1b C    15.5981   -2.8340
            16  O1a O    16.3073   -2.4204
            17  O2x O    14.4985   -3.9375
            18  C1z C    14.4985   -4.7416
            19  C1x C    15.8934   -4.7416
            20  C1x C    15.8934   -3.9375
            21  C1y C    13.1601   -4.7450
            22  O2x O    14.4992   -5.5242
            23  C1y C    13.1567   -5.5208
            24  C1a C    12.6106   -4.1920
            25  C1y C    13.8331   -5.9159
            26  C1z C    12.4837   -5.8987
            27  C1x C    13.8124   -6.6882
            28  C1y C    12.4734   -6.6709
            29  C1x C    11.8176   -5.5036
            30  C1a C    12.4803   -5.1230
            31  C1y C    11.8038   -7.0557
            32  C1x C    11.1412   -5.8884
            33  C1y C    11.1377   -6.6640
            34  C1x C    11.8038   -7.8315
            35  C1z C    10.4613   -7.0454
            36  C2x C    11.1274   -8.2162
            37  C2y C    10.4579   -7.8246
            38  C1x C     9.7883   -6.6606
            39  C1a C    10.4544   -6.2731
            40  C1x C     9.7883   -8.2127
            41  C1x C     9.1118   -7.0454
            42  C1y C     9.1118   -7.8246
BOND        48
            1     6  10 1 #Up
            2     8  11 1 #Down
            3     9  12 1
            4     6   8 1
            5     2   1 1 #Up
            6     2   3 1
            7     2   4 1
            8     3   5 1
            9     4   6 1
            10    4   7 1 #Down
            11    5   8 1
            12    5   9 1 #Up
            13   14  13 1 #Up
            14   14  15 1 #Down
            15   15  16 1
            16   18  17 1 #Down
            17   19  20 1
            18   20  14 1
            19   18  21 1
            20   18  22 1
            21   21  23 1
            22   21  24 1 #Down
            23   22  25 1
            24   23  26 1
            25   25  27 1
            26   26  28 1
            27   26  29 1
            28   26  30 1 #Up
            29   28  31 1
            30   29  32 1
            31   31  33 1
            32   31  34 1
            33   33  35 1
            34   34  36 1
            35   35  37 1
            36   35  38 1
            37   35  39 1 #Up
            38   37  40 1
            39   38  41 1
            40   40  42 1
            41   42   1 1 #Up
            42   23  25 1
            43   27  28 1
            44   32  33 1
            45   36  37 2
            46   41  42 1
            47   14  17 1
            48   18  19 1 #Up
///
ENTRY       C04861                      Compound
NAME        1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-
            mannose
FORMULA     C24H42O21
MASS        666.2219
REMARK      Same as: G00172
REACTION    R04619
ENZYME      2.4.1.138
DBLINKS     PubChem: 7416
            ChEBI: 17631
            NIKKAJI: J2.756.249C
ATOM        45
            1   C1y C     1.7069    1.3069
            2   C1y C     1.7069    0.5483
            3   O2a O     1.1172    1.7310
            4   O2x O     2.3655    1.6828
            5   O2a O     1.0552    0.1759
            6   C1y C     2.3655    0.1655
            7   C1y C     0.4655    2.1034
            8   C1y C     3.0138    1.3069
            9   C1y C     0.4103   -0.2000
            10  C1y C     3.0138    0.5483
            11  O1a O     2.3655   -0.5828
            12  C1y C    -0.1897    1.7207
            13  C1y C     0.4655    2.8621
            14  C1b C     3.6621    1.6828
            15  C1y C     0.4103   -0.9586
            16  O2x O    -0.2483    0.1759
            17  O1a O     3.6655    0.1759
            18  C1y C    -0.8414    2.1034
            19  O1a O    -0.1931    0.9690
            20  O2x O    -0.1897    3.2379
            21  O1a O     1.1172    3.2379
            22  O1a O     3.6621    2.4310
            23  C1y C    -0.2483   -1.3414
            24  O1a O     1.0586   -1.3345
            25  C1y C    -0.9000   -0.2000
            26  C1y C    -0.8414    2.8621
            27  O1a O    -1.4931    1.7310
            28  O2a O    -0.2517   -2.0931
            29  C1y C    -0.9000   -0.9586
            30  C1b C    -1.5483    0.1759
            31  C1b C    -1.4897    3.2379
            32  C1y C    -0.9000   -2.4690
            33  O1a O    -1.5483   -1.3310
            34  O1a O    -1.5483    0.9241
            35  O1a O    -1.4897    3.9862
            36  O2x O    -1.5586   -2.0931
            37  C1y C    -0.9000   -3.2241
            38  C1y C    -2.2069   -2.4690
            39  C1y C    -1.5586   -3.6103
            40  O1a O    -0.2483   -3.6000
            41  C1y C    -2.2069   -3.2241
            42  C1b C    -2.8552   -2.0931
            43  O1a O    -1.5586   -4.3586
            44  O1a O    -2.8586   -3.5966
            45  O1a O    -2.8552   -1.3414
BOND        48
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     9   5 1 #Down
            9     6  10 1
            10    6  11 1 #Down
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14    9  15 1
            15    9  16 1
            16   10  17 1 #Up
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   15  23 1
            23   15  24 1 #Up
            24   16  25 1
            25   18  26 1
            26   18  27 1 #Down
            27   23  28 1 #Up
            28   23  29 1
            29   25  30 1 #Up
            30   26  31 1 #Up
            31   32  28 1 #Down
            32   29  33 1 #Down
            33   30  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Up
            40   38  41 1
            41   38  42 1 #Up
            42   39  43 1 #Up
            43   41  44 1 #Down
            44   42  45 1
            45    8  10 1
            46   20  26 1
            47   25  29 1
            48   39  41 1
///
ENTRY       C04862                      Compound
NAME        1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-
            phosphocholine
FORMULA     C40H86NO7P2S
MASS        786.56
ENZYME      3.1.1.4 (I)
DBLINKS     PubChem: 7417
            ChEBI: 28781
            NIKKAJI: J2.756.300G
ATOM        51
            1   C1c C    25.8300  -19.3900
            2   O2b O    27.0200  -18.6900
            3   C1b C    25.8300  -20.7900
            4   P1b P    28.3500  -18.6900
            5   O2b O    27.0200  -21.4200
            6   C1b C    29.7500  -18.6900
            7   O1c O    28.3500  -17.3600
            8   O1c O    28.3500  -20.0900
            9   P1b P    26.9500  -22.9600
            10  C1b C    30.8700  -19.3900
            11  O2b O    28.2800  -22.9600
            12  O1c O    25.6200  -22.9600
            13  O1c O    27.0200  -24.5700
            14  C1b C    32.0600  -18.6900
            15  C1b C    28.9800  -24.1500
            16  C1b C    33.2500  -19.3900
            17  C1b C    30.3100  -24.1500
            18  C1b C    34.4400  -18.6900
            19  N1d N    31.0100  -25.3400 #+
            20  C1b C    35.6300  -19.3900
            21  C1a C    32.9000  -25.2700
            22  C1a C    30.1000  -26.6700
            23  C1a C    31.9900  -26.8100
            24  C1b C    36.8200  -18.6900
            25  C1b C    38.0100  -19.3900
            26  C1b C    38.0100  -20.7900
            27  C1b C    36.8200  -21.4200
            28  C1b C    35.6300  -20.7900
            29  C1b C    34.4400  -21.4200
            30  C1b C    33.2500  -20.7900
            31  C1b C    32.0600  -21.4200
            32  C1b C    30.8700  -20.7900
            33  C1a C    29.7500  -21.4200
            34  C1b C    24.5700  -18.6900
            35  S2a S    24.5700  -17.2900
            36  C1b C    23.3800  -16.6600
            37  C1b C    22.1900  -17.2900
            38  C1b C    21.0000  -16.6600
            39  C1b C    19.8100  -17.2900
            40  C1b C    18.6200  -16.6600
            41  C1b C    17.4300  -17.2900
            42  C1b C    16.2400  -16.6600
            43  C1b C    16.2400  -15.2600
            44  C1b C    17.4300  -14.5600
            45  C1b C    18.6200  -15.2600
            46  C1b C    19.8100  -14.5600
            47  C1b C    21.0000  -15.2600
            48  C1b C    22.1900  -14.5600
            49  C1b C    23.3800  -15.2600
            50  C1b C    24.5700  -14.5600
            51  C1a C    25.7600  -15.2600
BOND        50
            1     1   2 1 #Up
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    9  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33    1  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
///
ENTRY       C04863                      Compound
NAME        Nalpha-(2-naphthyl-sulfonyl-glycyl)-D-p-amidinopheyl-
            alanylpiperadine
ENZYME      3.4.21.5 (I)
DBLINKS     PubChem: 7418
///
ENTRY       C04864                      Compound
NAME        4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine
            4-sulfate
FORMULA     C14H21NO14S
MASS        459.0683
REACTION    R03517
ENZYME      3.1.6.9
DBLINKS     PubChem: 7419
            ChEBI: 15931
            NIKKAJI: J2.676.517J
ATOM        30
            1   C1y C    27.4694  -20.3315
            2   C1y C    26.3056  -19.6011
            3   C1y C    28.6516  -19.6011
            4   O2a O    27.5250  -22.3928
            5   C1y C    26.3056  -18.2393
            6   O2a O    25.1358  -20.2696
            7   C1y C    28.6516  -18.2393
            8   N1b N    29.8093  -20.5047
            9   C1y C    26.2872  -23.1602
            10  O2x O    27.4694  -17.5646
            11  C1b C    25.1358  -17.5646
            12  S4a S    23.7864  -20.2696
            13  O1a O    29.8154  -17.5646
            14  C5a C    31.5920  -19.9662
            15  O2x O    25.1049  -22.4856
            16  C1y C    26.2872  -24.5221
            17  O1a O    25.1358  -16.2213
            18  O1d O    23.7864  -18.9202
            19  O1d O    22.4371  -20.2696
            20  O1d O    23.7801  -21.6128
            21  C1a C    32.7556  -20.6349
            22  O5a O    31.5672  -18.6168
            23  C2y C    23.9412  -23.1602
            24  C1y C    25.1049  -25.2091
            25  O1a O    27.4570  -25.1967
            26  C2x C    23.9412  -24.5221
            27  C6a C    22.7774  -22.4856
            28  O1a O    25.1049  -26.5587
            29  O6a O    21.6076  -23.1602
            30  O6a O    22.7774  -21.1423
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     9   4 1 #Up
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Either
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   12  20 2
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   16  24 1
            24   16  25 1 #Down
            25   23  26 2
            26   23  27 1
            27   24  28 1 #Up
            28   27  29 1
            29   27  30 2
            30    7  10 1
            31   24  26 1
///
ENTRY       C04865                      Compound
NAME        4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine
            6-sulfate
FORMULA     C14H21NO14S
MASS        459.0683
REACTION    R03518
ENZYME      3.1.6.10
DBLINKS     PubChem: 7420
            ChEBI: 16735
            NIKKAJI: J2.756.383J
ATOM        30
            1   C1y C    28.1512  -21.3564
            2   C1y C    29.3654  -20.6509
            3   O2a O    28.1512  -22.7359
            4   C1y C    26.9561  -20.6509
            5   C1y C    29.3654  -19.2522
            6   N1b N    30.9864  -21.3629
            7   C1y C    26.9561  -23.4352
            8   C1y C    26.9561  -19.2522
            9   O1a O    25.7546  -21.3374
            10  O2x O    28.1512  -18.5657
            11  O1a O    30.5605  -18.5594
            12  C5a C    30.9864  -22.7486
            13  O2x O    25.7419  -22.7422
            14  C1y C    26.9561  -24.8337
            15  C1b C    25.7546  -18.5657
            16  C1a C    29.7914  -23.4352
            17  O5a O    32.1880  -23.4289
            18  C2y C    24.5405  -23.4352
            19  C1y C    25.7419  -25.5394
            20  O1a O    28.1512  -25.5202
            21  O2a O    25.7611  -17.1799
            22  C2x C    24.5405  -24.8337
            23  C6a C    23.3453  -22.7422
            24  O1a O    25.7356  -26.9189
            25  S4a S    24.3751  -17.1799
            26  O6a O    22.1502  -23.4352
            27  O6a O    23.3453  -21.3564
            28  O1d O    24.3751  -15.8004
            29  O1d O    22.9894  -17.1799
            30  O1d O    24.3689  -18.5657
BOND        31
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Either
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   18  22 2
            22   18  23 1
            23   19  24 1 #Up
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   25  28 1
            28   25  29 2
            29   25  30 2
            30    8  10 1
            31   19  22 1
///
ENTRY       C04866                      Compound
NAME        alpha-D-Galactosyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactoside;
            Glycoprotein
            alpha-D-galactosyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-galactose;
            alpha-D-Galactosyl-(1->3)-[alpha-L-fucosyl(1->2)]-D-galactosyl-R
FORMULA     C18H31O15R
REACTION    R04548
ENZYME      2.4.1.37
DBLINKS     PubChem: 7421
ATOM        34
            1   C1y C    19.8298  -17.4616
            2   C1y C    19.8298  -18.8420
            3   O2x O    18.6312  -16.7775
            4   C1y C    18.6312  -19.5386
            5   O1a O    21.0534  -19.5762
            6   C1y C    17.4516  -17.4616
            7   C1y C    17.4516  -18.8420
            8   O1a O    18.6312  -20.9065
            9   C1b C    16.2718  -16.7775
            10  O1a O    16.2655  -19.5196
            11  O1a O    16.2718  -15.4159
            12  O1a O    25.7080  -18.8814
            13  C1y C    25.7080  -17.5198
            14  C1y C    24.5095  -16.8232
            15  C1y C    26.8877  -16.8232
            16  C1y C    24.5095  -15.4427
            17  O1a O    23.1402  -17.5614
            18  C1y C    26.8877  -15.4427
            19  O1a O    28.0736  -17.4947
            20  O2a O    23.3298  -14.7587
            21  O2x O    25.7080  -14.7587
            22  C1a C    28.0736  -14.7587
            23  C1y C    22.1502  -14.0748
            24  C1y C    20.9515  -14.7713
            25  C1y C    22.1502  -12.6942
            26  C1y C    19.7721  -14.0748
            27  O2a O    20.9454  -16.1391
            28  O2x O    20.9515  -12.0103
            29  O2a O    23.3298  -12.0103
            30  C1y C    19.7721  -12.6942
            31  O1a O    18.5859  -14.7526
            32  C1b C    18.5859  -12.0103
            33  O1a O    18.5859  -10.6486
            34  R   R    25.1184  -12.0379
BOND        36
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     6   9 1 #Up
            9     7  10 1 #Up
            10    9  11 1
            11    6   7 1
            12   13  12 1 #Up
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1 #Down
            20   16  21 1
            21   18  22 1 #Up
            22   23  20 1 #Down
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1 #Up
            27   25  28 1
            28   25  29 1 #Up
            29   26  30 1
            30   26  31 1 #Up
            31   30  32 1 #Up
            32   32  33 1
            33   18  21 1
            34   28  30 1
            35   29  34 1
            36    1  27 1 #Down
///
ENTRY       C04867                      Compound
NAME        Methyl
            (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate
FORMULA     C17H28O3
MASS        280.2038
REACTION    R04608
ENZYME      3.1.1.59
DBLINKS     PubChem: 7422
            ChEBI: 15581
            NIKKAJI: J37.975A
ATOM        20
            1   C1y C    17.1465  -16.8719
            2   C1z C    15.9509  -16.1686
            3   O2x O    16.0082  -17.5561
            4   C1b C    18.3677  -16.1751
            5   C1a C    14.7552  -16.8719
            6   C1b C    15.9637  -14.7747
            7   C1b C    19.5699  -16.8719
            8   C2c C    20.7720  -16.1751
            9   C2b C    21.9805  -16.8719
            10  C1a C    20.7720  -14.7810
            11  C1b C    23.1826  -16.1751
            12  C1b C    24.3847  -16.8719
            13  C2c C    25.5932  -16.1751
            14  C2b C    26.7954  -16.8719
            15  C1a C    25.5932  -14.7810
            16  C7a C    28.0039  -16.1751
            17  O7a O    29.2059  -16.8719
            18  O6a O    28.0039  -14.7810
            19  C1a C    30.6445  -16.1494
            20  C1a C    14.7512  -14.0747
BOND        20
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     4   7 1
            7     7   8 1
            8     8   9 2
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 1
            19    2   3 1 #Up
            20    6  20 1
///
ENTRY       C04871                      Compound
NAME        (RS)-2-[4-(3-Chloro-5-(trifluoromethyl-2-pyridyloxy)phenoxy]-
            propionic acid
FORMULA     C15H11ClF3NO4
MASS        361.0329
ENZYME      6.4.1.2 (I)
DBLINKS     PubChem: 7423
            NIKKAJI: J2.757.149B
ATOM        24
            1   C8y C    19.1989  -14.8106
            2   O2a O    17.9914  -14.1105
            3   C8y C    19.1989  -16.2238
            4   N5x N    20.4260  -14.1105
            5   C8y C    16.7900  -14.8106
            6   C8x C    20.4260  -16.9369
            7   X   Cl   17.9914  -16.9177
            8   C8x C    21.6336  -14.8106
            9   C8x C    16.7965  -16.2174
            10  C8x C    15.5760  -14.1105
            11  C8y C    21.6336  -16.2238
            12  C8x C    15.5825  -16.9048
            13  C8x C    14.3682  -14.8171
            14  C1d C    22.8478  -16.9177
            15  C8y C    14.3682  -16.2046
            16  X   F    24.0553  -16.2111
            17  X   F    22.8541  -18.3115
            18  X   F    24.0682  -17.6049
            19  O2a O    13.1607  -16.9048
            20  C1c C    13.1607  -18.3052
            21  C6a C    14.3682  -18.9989
            22  C1a C    11.9465  -18.9989
            23  O6a O    14.3682  -20.3993
            24  O6a O    15.5760  -18.3052
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24    8  11 2
            25   13  15 2
///
ENTRY       C04872                      Compound
NAME        1,2-Diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-
            glycerol
FORMULA     C22H33NO18R2
REMARK
REACTION    R03468
PATHWAY     ko00561  Glycerolipid metabolism
ENZYME      2.4.99.5
DBLINKS     PubChem: 7424
            ChEBI: 16599
            LIPIDMAPS: LMGL0501AC00
ATOM        43
            1   C1z C    34.3287  -24.4110
            2   O2x O    33.1559  -23.7073
            3   O2a O    35.7830  -23.2851
            4   C1x C    34.3287  -25.7716
            5   C6a C    35.5016  -25.0209
            6   C1y C    31.9362  -24.4110
            7   C1y C    35.7830  -21.9247
            8   C1y C    33.1559  -26.4752
            9   O6a O    36.6743  -24.3172
            10  O6a O    35.5016  -26.4283
            11  C1y C    31.9362  -25.7716
            12  C1y C    34.5632  -21.2210
            13  C1y C    36.9558  -21.2210
            14  O1a O    33.1559  -27.8357
            15  C1y C    34.5632  -19.8606
            16  O1a O    33.3905  -21.8778
            17  C1y C    36.9558  -19.8606
            18  O2x O    35.7830  -19.2037
            19  C1b C    33.3905  -19.2037
            20  O2a O    38.1286  -19.1569
            21  C1c C    30.7165  -23.6605
            22  C1c C    30.7165  -22.2531
            23  C1b C    29.4498  -21.5025
            24  O1a O    29.4498  -20.0482
            25  O1a O    29.4498  -24.4110
            26  O1a O    31.9362  -21.5025
            27  N1b N    30.7165  -26.4752
            28  C5a C    30.7165  -27.9295
            29  C1a C    29.4498  -28.6331
            30  O5a O    31.9362  -28.6331
            31  O1a O    38.2224  -21.9247
            32  O1a O    32.1707  -19.9074
            33  C1b C    39.3015  -18.4063
            34  C1c C    40.5212  -19.1100
            35  C1b C    41.6471  -18.3593
            36  O7a O    40.5212  -20.4235
            37  O7a O    42.8667  -19.0630
            38  C7a C    44.0396  -18.3125
            39  O6a O    45.2593  -19.0162
            40  R   R    44.0396  -16.9520
            41  C7a C    41.6940  -21.1272
            42  R   R    42.8667  -20.4235
            43  O6a O    41.6940  -22.4876
BOND        44
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   12  15 1
            15   12  16 1 #Up
            16   13  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   17  20 1 #Up
            20    8  11 1
            21   17  18 1
            22    6  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   21  25 1 #Down
            27   22  26 1 #Up
            28   11  27 1 #Up
            29   27  28 1
            30   28  29 1
            31   28  30 2
            32   13  31 1 #Down
            33   19  32 1
            34   20  33 1
            35   33  34 1
            36   34  35 1
            37   34  36 1 #Up
            38   35  37 1
            39   37  38 1
            40   38  39 2
            41   38  40 1
            42   36  41 1
            43   41  42 1
            44   41  43 2
///
ENTRY       C04873                      Compound
NAME        1-Hexadecylthio-2-hexadecanoylamino-1,2-dideoxy-sn-glycero-3-
            phosphocholine
FORMULA     C40H84N2O5PS
MASS        735.5839
ENZYME      3.1.1.4 (I)
DBLINKS     PubChem: 7425
            NIKKAJI: J562.285I
ATOM        49
            1   C1c C    27.1600  -19.6000
            2   C1b C    27.1600  -21.0000
            3   N1b N    28.3500  -18.9000
            4   O2b O    28.3500  -21.7000
            5   C5a C    29.5400  -19.6000
            6   P1b P    28.3500  -23.0300
            7   C1b C    30.7300  -18.9000
            8   O2b O    29.7500  -23.0300
            9   O1c O    26.9500  -23.0300
            10  O1c O    28.3500  -24.4300
            11  C1b C    31.9200  -19.6000
            12  C1b C    30.3800  -24.2200
            13  C1b C    33.1100  -18.9000
            14  C1b C    31.9200  -24.2200
            15  C1b C    34.3000  -19.6000
            16  N1d N    32.6200  -25.5500 #+
            17  C1b C    35.4900  -18.9000
            18  C1a C    33.4600  -27.1600
            19  C1a C    31.6400  -27.1600
            20  C1a C    34.3000  -25.5500
            21  C1b C    36.6800  -19.6000
            22  C1b C    37.8700  -18.9000
            23  C1b C    37.8700  -17.5700
            24  C1b C    36.6800  -16.8700
            25  C1b C    35.4900  -17.5700
            26  C1b C    34.3000  -16.8700
            27  C1b C    33.1100  -17.5700
            28  C1b C    31.9200  -16.8700
            29  C1b C    30.7300  -17.5700
            30  C1a C    29.5400  -16.8700
            31  C1b C    25.9700  -18.9000
            32  S2a S    25.9700  -17.5000
            33  C1b C    24.7800  -16.8000
            34  C1b C    23.5900  -17.5000
            35  C1b C    22.4000  -16.8000
            36  C1b C    21.2100  -17.5000
            37  C1b C    20.0200  -16.8000
            38  C1b C    18.8300  -17.5000
            39  C1b C    17.6400  -16.8000
            40  C1b C    17.6400  -15.4700
            41  C1b C    18.8300  -14.7700
            42  C1b C    20.0200  -15.4700
            43  C1b C    21.2100  -14.7700
            44  C1b C    22.4000  -15.4700
            45  C1b C    23.5900  -14.7700
            46  C1b C    24.7800  -15.4700
            47  C1b C    25.9700  -14.7700
            48  C1a C    27.1600  -15.4700
            49  O5a O    29.5400  -21.0000
BOND        48
            1     1   2 1
            2     1   3 1 #Up
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30    1  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48    5  49 2
///
ENTRY       C04874                      Compound
NAME        2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-
            dihydropteridine;
            Dihydroneopterin;
            7,8-Dihydroneopterin
FORMULA     C9H13N5O4
MASS        255.0968
REACTION    R03504 R04620 R04621 R04622
PATHWAY     ko00790  Folate biosynthesis
            ko01100  Metabolic pathways
ENZYME      3.1.3.1         3.6.1.-         4.1.2.25
DBLINKS     PubChem: 7426
            ChEBI: 17001
            KNApSAcK: C00007312
            3DMET: B04970
            NIKKAJI: J976.376G
ATOM        18
            1   C8y C    23.9456  -14.7533
            2   C8y C    23.9456  -16.1657
            3   N1x N    22.7194  -14.0599
            4   N5x N    25.1652  -14.0407
            5   N2x N    22.7194  -16.8782
            6   C8y C    25.1780  -16.8782
            7   C1x C    21.5059  -14.7533
            8   C8y C    26.3979  -14.7468
            9   C2y C    21.5124  -16.1720
            10  N4x N    26.4107  -16.1720
            11  O5x O    25.1717  -18.2714
            12  N1a N    27.6049  -14.0407
            13  C1c C    20.3118  -16.8782
            14  C1c C    19.1051  -16.1849
            15  O1a O    20.2675  -18.1558
            16  C1b C    17.8915  -16.8782
            17  O1a O    19.1051  -14.7854
            18  O1a O    16.6847  -16.1849
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1 #Down
            15   14  16 1
            16   14  17 1 #Up
            17   16  18 1
            18    7   9 1
            19    8  10 1
///
ENTRY       C04875                      Compound
NAME        (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-
            naphthol;
            (+/-)-Dihydrobunolol
FORMULA     C17H27NO3
MASS        293.1991
REACTION    R04623
ENZYME      1.1.1.160
DBLINKS     PubChem: 7427
            ChEBI: 29109
            NIKKAJI: J2.757.164F
ATOM        21
            1   C8y C    19.0777  -16.5344
            2   C8y C    17.8623  -15.8366
            3   C8y C    20.2872  -15.8366
            4   C1x C    19.0777  -17.9302
            5   C8x C    17.8623  -14.4351
            6   C1y C    16.6469  -16.5344
            7   C8x C    20.2872  -14.4351
            8   O2a O    21.4970  -16.5285
            9   C1x C    17.8679  -18.6396
            10  C8x C    19.0777  -13.7371
            11  C1x C    16.6525  -17.9359
            12  O1a O    15.4371  -15.8424
            13  C1b C    22.7007  -15.8366
            14  C1c C    23.9161  -16.5285
            15  C1b C    25.1259  -15.8309
            16  O1a O    23.9161  -17.9302
            17  N1b N    26.3414  -16.5285
            18  C1d C    27.5510  -15.8309
            19  C1a C    28.7881  -16.5459
            20  C1a C    27.5519  -14.4488
            21  C1a C    28.7761  -15.1241
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1 #Either
            16   15  17 1
            17   17  18 1
            18    7  10 2
            19    9  11 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
///
ENTRY       C04876                      Compound
NAME        N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-
            L-lysine
FORMULA     C33H54N6O20
MASS        854.3393
DBLINKS     PubChem: 7428
            NIKKAJI: J2.757.187E
ATOM        59
            1   C1y C     0.5448    4.2138
            2   C1y C     0.5448    3.4552
            3   O2a O     1.8931    3.5069
            4   O2x O    -0.1103    4.5862
            5   C1y C    -0.1103    3.0724
            6   N1b N     1.1483    2.7862
            7   C1y C     2.1724    2.0828
            8   C1y C    -0.7621    4.2138
            9   C1y C    -0.7621    3.4552
            10  O1a O    -0.1138    2.3207
            11  C5a C     1.1552    2.1931
            12  C1y C     2.1724    1.3241
            13  O2x O     2.8207    2.4586
            14  C1b C    -1.4103    4.5862
            15  O1a O    -1.4138    3.0828
            16  C1a C     0.5138    1.8035
            17  O5a O     1.8138    1.8345
            18  C1y C     2.8207    0.9414
            19  O1a O     1.5207    0.9517
            20  C1y C     3.4793    2.0828
            21  O1a O    -1.4103    5.3379
            22  C1y C     3.4793    1.3241
            23  O2a O     2.8207    0.1931
            24  O1a O     4.1276    2.4586
            25  N1b N     4.2138    0.6414
            26  C1c C     2.1690   -0.1828
            27  C5a C     4.2138   -0.1069
            28  C5a C     2.1655   -0.9310
            29  C1a C     1.5207    0.1966
            30  C1a C     4.8655   -0.4793
            31  O5a O     3.5655   -0.4828
            32  N1b N     1.3310   -1.6965
            33  O5a O     2.8138   -1.3069
            34  C1c C     1.3310   -2.5276
            35  C5a C     0.6138   -2.7759
            36  C1a C     1.9621   -2.9552
            37  N1b N    -0.0034   -2.1207
            38  O5a O     0.6138   -3.5241
            39  C1c C    -0.2897   -1.3414
            40  C1b C    -1.0172   -1.1655
            41  C6a C     0.2759   -0.8621
            42  C1b C    -1.5862   -1.6483
            43  O6a O     1.0000   -1.0517
            44  O6a O     0.0172   -0.1724
            45  C5a C    -2.2276   -1.2690
            46  N1b N    -2.8931   -1.8310
            47  O5a O    -2.1862   -0.6000
            48  C1c C    -2.8897   -2.7931
            49  C1b C    -3.5034   -3.2172
            50  C6a C    -2.1862   -3.0448
            51  C1b C    -4.2138   -2.9621
            52  O6a O    -2.1828   -3.7793
            53  O6a O    -1.5724   -2.6103
            54  C1b C    -4.6897   -3.5379
            55  C1c C    -5.3828   -3.2897
            56  C6a C    -5.5759   -2.5655
            57  N1a N    -5.8586   -3.8586
            58  O6a O    -6.3035   -2.3759
            59  O6a O    -5.0448   -2.0345
BOND        60
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   14  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   20  24 1
            24   22  25 1 #Down
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30   27  31 2
            31   28  32 1
            32   28  33 2
            33   34  32 1 #Up
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 2
            38   39  37 1 #Down
            39   39  40 1
            40   39  41 1
            41   40  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1
            46   45  47 2
            47   48  46 1 #Down
            48   48  49 1
            49   48  50 1
            50   49  51 1
            51   50  52 1
            52   50  53 2
            53   51  54 1
            54   54  55 1
            55   55  56 1
            56   55  57 1
            57   56  58 1
            58   56  59 2
            59    8   9 1
            60   20  22 1
///
ENTRY       C04877                      Compound
NAME        UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-
            diaminopimelate;
            UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino-
            heptanedioate
FORMULA     C35H55N7O26P2
MASS        1051.2672
REACTION    R02788 R04617
PATHWAY     ko00300  Lysine biosynthesis
            ko00550  Peptidoglycan biosynthesis
ENZYME      6.3.2.10        6.3.2.13
DBLINKS     PubChem: 7429
            ChEBI: 28639
            3DMET: B04971
            NIKKAJI: J2.757.188C
ATOM        70
            1   C1y C    41.0836  -18.3062
            2   C1y C    41.0836  -19.7440
            3   O2x O    39.8443  -17.6043
            4   O2b O    42.3054  -17.6043
            5   C1y C    39.8443  -20.4716
            6   N1b N    42.4595  -21.0266
            7   C1y C    38.6109  -18.3062
            8   P1b P    43.5386  -17.6043
            9   C1y C    38.6109  -19.7440
            10  O2a O    39.8314  -21.8838
            11  C5a C    42.4711  -22.4514
            12  C1b C    37.0072  -17.3263
            13  O2c O    44.7663  -17.6043
            14  O1c O    43.5386  -16.3766
            15  O1c O    43.5386  -18.8249
            16  O1a O    37.3903  -20.4414
            17  C1c C    38.6109  -22.5868
            18  C1a C    43.6929  -23.1488
            19  O5a O    41.2506  -23.1546
            20  P1b P    45.9938  -17.6043
            21  C5a C    38.6109  -23.9990
            22  C1a C    37.3903  -21.8779
            23  O2b O    47.2144  -17.6043
            24  O1c O    45.9938  -16.3766
            25  O1c O    45.9938  -18.8249
            26  N1b N    37.0260  -25.4485
            27  O5a O    39.8314  -24.7150
            28  C1b C    47.4795  -18.8004
            29  C1c C    37.0260  -27.0147
            30  C1y C    48.6452  -19.1706
            31  C5a C    35.6815  -27.4902
            32  C1a C    38.2220  -27.8289
            33  O2x O    49.6192  -18.4675
            34  C1y C    49.0457  -20.3491
            35  N1b N    34.5101  -26.2510
            36  O5a O    35.6815  -28.9022
            37  C1y C    50.6248  -19.2020
            38  C1y C    50.2674  -20.3491
            39  O1a O    48.3239  -21.3348
            40  C1c C    33.2955  -25.2512
            41  N4y N    51.5802  -17.2095
            42  O1a O    50.9881  -21.3290
            43  C1b C    31.9569  -25.6459
            44  C6a C    33.7767  -23.9312
            45  C8y C    50.5325  -16.5741
            46  C8x C    52.6594  -16.5741
            47  C1b C    31.4757  -26.9716
            48  O6a O    35.1455  -23.5622
            49  O6a O    32.6905  -23.0495
            50  N4x N    50.5325  -15.3336
            51  O5x O    49.4651  -17.1779
            52  C8x C    52.6594  -15.3336
            53  C5a C    30.0694  -26.9528
            54  C8y C    51.5802  -14.7239
            55  N1b N    29.5088  -28.5075
            56  O5a O    29.5088  -25.8245
            57  O5x O    51.5802  -13.4907
            58  C1c C    29.5088  -29.9195
            59  C1b C    28.2812  -30.6286
            60  C6a C    30.7364  -30.6286
            61  C1b C    27.0537  -29.9195
            62  O6a O    30.7364  -32.0347
            63  O6a O    31.9569  -29.9195
            64  C1b C    25.8262  -30.6286
            65  C1c C    24.6056  -29.9195
            66  C6a C    23.3987  -30.6286
            67  N1a N    24.6056  -28.5075
            68  O6a O    22.1771  -29.9195
            69  O6a O    23.3987  -32.0347
            70  O1a O    35.3687  -18.2579
BOND        72
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   13  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   20  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   23  28 1
            28   29  26 1 #Up
            29   30  28 1 #Up
            30   29  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   33  37 1
            37   34  38 1
            38   34  39 1 #Down
            39   40  35 1 #Down
            40   37  41 1 #Up
            41   38  42 1 #Down
            42   40  43 1
            43   40  44 1
            44   41  45 1
            45   41  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 2
            49   45  50 1
            50   45  51 2
            51   46  52 2
            52   47  53 1
            53   50  54 1
            54   53  55 1
            55   53  56 2
            56   54  57 2
            57   58  55 1 #Down
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 2
            63   61  64 1
            64   64  65 1
            65   65  66 1
            66   65  67 1 #Down
            67   66  68 1
            68   66  69 2
            69    7   9 1
            70   37  38 1
            71   52  54 1
            72   12  70 1
///
ENTRY       C04880                      Compound
NAME        N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(R1)-beta-D-
            mannosyl-R2;
            3-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-
            mannosyl-R
FORMULA     C20H34NO16R
REACTION    R04662
ENZYME      2.4.1.145
DBLINKS     PubChem: 7432
            ChEBI: 32618
ATOM        38
            1   C1y C    -0.7310   -0.4207
            2   C1y C    -0.7310    0.4069
            3   O2a O     0.0069   -0.9414
            4   C1y C    -1.4483   -0.8414
            5   O2a O    -0.0207    0.8172
            6   O2x O    -1.4483    0.8172
            7   C1y C     0.7172   -1.3483
            8   C1y C    -2.1586   -0.4207
            9   O1a O    -1.4517   -1.6621
            10  C1y C    -0.0172    1.6414
            11  C1y C    -2.1586    0.4069
            12  C1y C     0.7172   -2.1793
            13  O2x O     1.4379   -0.9414
            14  O1a O    -2.8724   -0.8276
            15  C1y C    -0.7276    2.0586
            16  C1y C     0.7034    2.0586
            17  C1b C    -2.8690    0.8172
            18  C1y C     1.4379   -2.6000
            19  N1b N    -0.0655   -2.6759
            20  C1y C     2.1448   -1.3483
            21  C1y C    -0.7276    2.8897
            22  O1a O    -1.4414    1.6552
            23  C1y C     0.7034    2.8897
            24  O1a O     1.4414    1.5379
            25  O1a O    -2.8690    1.6414
            26  C1y C     2.1448   -2.1793
            27  O1a O     1.4379   -3.4207
            28  C5a C    -0.0586   -3.4276
            29  C1b C     2.8552   -0.9414
            30  O2x O    -0.0172    3.2966
            31  C1b C    -1.4414    3.2966
            32  O2a O     1.4103    3.3034
            33  O1a O     2.8586   -2.5897
            34  C1a C     0.5621   -3.9621
            35  O5a O    -0.8379   -3.6966
            36  O1a O     2.8552   -0.1207
            37  O1a O    -1.4414    4.1172
            38  R   R     2.1241    2.8931
BOND        40
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9    10   5 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   16  23 1
            23   16  24 1 #Up
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Down
            27   19  28 1
            28   20  29 1 #Down
            29   21  30 1
            30   21  31 1 #Up
            31   23  32 1 #Up
            32   26  33 1 #Up
            33   28  34 1
            34   28  35 2
            35   29  36 1
            36   31  37 1
            37   32  38 1
            38    8  11 1
            39   20  26 1
            40   23  30 1
///
ENTRY       C04881                      Compound
NAME        N-Acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-
            glucosaminyldiphosphoundecaprenol
FORMULA     C71H118N2O17P2
MASS        1332.7906
REMARK      Same as: G00177
REACTION    R05566
ENZYME      2.4.1.187
DBLINKS     PubChem: 7433
            ChEBI: 16073
            3DMET: B01800
            NIKKAJI: J2.760.509E
ATOM        92
            1   C1b C    39.1300  -19.7400
            2   C1b C    38.0800  -20.4400
            3   C2c C    36.8200  -19.7400
            4   C1a C    36.8200  -18.3400
            5   C1b C    35.6300  -21.8400
            6   C2b C    35.6300  -20.4400
            7   O2b O    33.8800  -22.8900
            8   C1a C    52.8500  -20.4400
            9   C2c C    51.5900  -19.7400
            10  C2b C    50.3300  -20.4400
            11  C1a C    51.5900  -18.3400
            12  C1b C    49.0700  -19.7400
            13  C1b C    47.8800  -20.4400
            14  C2c C    46.6200  -19.7400
            15  C2b C    45.3600  -20.4400
            16  C1a C    46.6200  -18.3400
            17  C1b C    44.1000  -19.7400
            18  C1b C    42.9100  -20.4400
            19  C2c C    41.6500  -19.7400
            20  C2b C    40.3900  -20.4400
            21  C1a C    41.6500  -18.3400
            22  P1b P    32.4100  -22.8900
            23  O2c O    30.9400  -22.8900
            24  O1c O    32.4100  -21.4200
            25  O1c O    32.4100  -24.3600
            26  P1b P    29.4700  -22.8900
            27  O2b O    28.0000  -22.8900
            28  O1c O    29.4700  -21.4200
            29  O1c O    29.4700  -24.3600
            30  C1y C    26.7876  -23.5900
            31  O2x O    25.5921  -22.8996
            32  C1y C    24.3796  -23.5995
            33  C1y C    24.3794  -24.9995
            34  C1y C    25.5749  -25.6899
            35  C1y C    26.7874  -24.9900
            36  C1b C    23.1671  -22.8995
            37  O1a O    25.5749  -27.0899
            38  O2a O    23.1670  -25.6995
            39  N1b N    27.9998  -25.6900
            40  C5a C    27.9998  -27.0900
            41  O5a O    26.7874  -27.7900
            42  C1a C    29.2123  -27.7900
            43  C1y C    21.9546  -26.3995
            44  O2x O    20.7574  -25.7080
            45  C1y C    19.5448  -26.4078
            46  C1y C    19.5445  -27.8078
            47  C1y C    20.7417  -28.4993
            48  C1y C    21.9543  -27.7995
            49  C1b C    18.3324  -25.7078
            50  O1a O    20.7417  -29.8993
            51  N1b N    23.1667  -28.4995
            52  O1a O    18.3321  -28.5078
            53  O1a O    18.3324  -24.3078
            54  C5a C    23.1667  -29.8995
            55  O5a O    21.9543  -30.5995
            56  C1a C    24.3792  -30.5995
            57  O1a O    23.1671  -21.4995
            58  C1b C    38.0800  -20.4400
            59  C2c C    36.8200  -19.7400
            60  C1a C    36.8200  -18.3400
            61  C1b C    35.6300  -21.8400
            62  C2b C    35.6300  -20.4400
            63  C1b C    38.0800  -20.4400
            64  C2c C    36.8200  -19.7400
            65  C1a C    36.8200  -18.3400
            66  C1b C    35.6300  -21.8400
            67  C2b C    35.6300  -20.4400
            68  C1b C    38.0800  -20.4400
            69  C2c C    36.8200  -19.7400
            70  C1a C    36.8200  -18.3400
            71  C1b C    35.6300  -21.8400
            72  C2b C    35.6300  -20.4400
            73  C1b C    38.0800  -20.4400
            74  C2c C    36.8200  -19.7400
            75  C1a C    36.8200  -18.3400
            76  C1b C    35.6300  -21.8400
            77  C2b C    35.6300  -20.4400
            78  C1b C    38.0800  -20.4400
            79  C2c C    36.8200  -19.7400
            80  C1a C    36.8200  -18.3400
            81  C1b C    35.6300  -21.8400
            82  C2b C    35.6300  -20.4400
            83  C1b C    38.0800  -20.4400
            84  C2c C    36.8200  -19.7400
            85  C1a C    36.8200  -18.3400
            86  C1b C    35.6300  -21.8400
            87  C2b C    35.6300  -20.4400
            88  C1b C    38.0800  -20.4400
            89  C2c C    36.8200  -19.7400
            90  C1a C    36.8200  -18.3400
            91  C1b C    35.6300  -21.8400
            92  C2b C    35.6300  -20.4400
BOND        93
            1    12  13 1
            2    13  14 1
            3    14  15 2
            4    14  16 1
            5    15  17 1
            6    10  12 1
            7     8   9 1
            8     9  10 2
            9    17  18 1
            10   18  19 1
            11   19  20 2
            12   19  21 1
            13   20   1 1
            14    9  11 1
            15    7  22 1
            16   22  23 1
            17   22  24 1
            18   22  25 2
            19   23  26 1
            20   26  27 1
            21   26  28 1
            22   26  29 2
            23   30  27 1 #Down
            24   30  31 1
            25   31  32 1
            26   32  33 1
            27   33  34 1
            28   34  35 1
            29   30  35 1
            30   32  36 1 #Up
            31   34  37 1 #Up
            32   33  38 1 #Down
            33   35  39 1 #Down
            34   39  40 1
            35   40  41 2
            36   40  42 1
            37   43  38 1 #Up
            38   43  44 1
            39   44  45 1
            40   45  46 1
            41   46  47 1
            42   47  48 1
            43   43  48 1
            44   45  49 1 #Up
            45   47  50 1 #Up
            46   48  51 1 #Up
            47   46  52 1 #Down
            48   49  53 1
            49   51  54 1
            50   54  55 2
            51   54  56 1
            52   36  57 1
            53    1   2 1
            54    3   4 1
            55    3   2 1
            56    5   6 1
            57    6   3 2
            58    5  58 1
            59   59  60 1
            60   59  58 1
            61   61  62 1
            62   62  59 2
            63   61  63 1
            64   64  65 1
            65   64  63 1
            66   66  67 1
            67   67  64 2
            68   66  68 1
            69   69  70 1
            70   69  68 1
            71   71  72 1
            72   72  69 2
            73   71  73 1
            74   74  75 1
            75   74  73 1
            76   76  77 1
            77   77  74 2
            78   76  78 1
            79   79  80 1
            80   79  78 1
            81   81  82 1
            82   82  79 2
            83   81  83 1
            84   84  85 1
            85   84  83 1
            86   86  87 1
            87   87  84 2
            88   86  88 1
            89   89  90 1
            90   89  88 1
            91   91  92 1
            92   92  89 2
            93   91   7 1
BRACKET     1    35.3500  -22.9600   35.3500  -17.7100
            1    38.2900  -17.7100   38.2900  -22.9600
            1  8
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1   58  59  60  61  62  63  64  65  66  67  68  69  70  71  72  73
            1   74  75  76  77  78  79  80  81  82  83  84  85  86  87  88  89
            1   90  91  92
///
ENTRY       C04882                      Compound
NAME        UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-
            D-alanine;
            UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-
            alanyl-D-alanine;
            UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-6-carboxy-L-lysyl-D-
            alanyl-D-alanine
FORMULA     C41H65N9O28P2
MASS        1193.3414
REACTION    R04617 R05630 R08850
PATHWAY     ko00300  Lysine biosynthesis
            ko00550  Peptidoglycan biosynthesis
ENZYME      2.7.8.13        3.4.17.8        6.3.2.10
DBLINKS     PubChem: 7434
            3DMET: B04972
            NIKKAJI: J2.754.729J
ATOM        80
            1   C1y C    39.9272  -16.9627
            2   C1y C    39.9272  -18.3348
            3   O2x O    38.7339  -16.2807
            4   O2b O    41.1036  -16.2807
            5   C1y C    38.7339  -19.0255
            6   N1b N    41.2571  -19.5708
            7   C1y C    37.5576  -16.9627
            8   P1b P    42.4502  -16.2807
            9   C1y C    37.5576  -18.3348
            10  O2a O    38.7339  -20.3892
            11  C5a C    41.2571  -20.9261
            12  C1b C    36.3814  -16.2807
            13  O2c O    43.8142  -16.2807
            14  O1c O    42.4502  -14.9254
            15  O1c O    42.4502  -17.6360
            16  O1a O    36.3814  -19.0168
            17  C1c C    37.5576  -21.0625
            18  C1a C    42.4332  -21.5994
            19  O5a O    40.0807  -21.6081
            20  O1a O    35.1626  -16.9711
            21  P1b P    45.1780  -16.2807
            22  C5a C    37.5492  -22.4179
            23  C1a C    36.3814  -20.3892
            24  O2b O    46.5246  -16.2978
            25  O1c O    45.1780  -14.9254
            26  O1c O    45.1609  -17.6360
            27  N1b N    36.0403  -23.7987
            28  O5a O    38.7253  -23.0996
            29  C1b C    46.8230  -17.6103
            30  C1c C    36.0403  -25.3074
            31  C1y C    48.1185  -18.0281
            32  C5a C    34.7448  -25.7506
            33  C1a C    37.1826  -26.0829
            34  O2x O    49.2012  -17.2440
            35  C1y C    48.5533  -19.3065
            36  N1b N    33.6367  -24.5658
            37  O5a O    34.7448  -27.1144
            38  C1y C    50.3091  -18.0535
            39  C1y C    49.9086  -19.3065
            40  O1a O    47.7606  -20.4317
            41  C1c C    33.1082  -23.1678
            42  N4y N    51.3747  -15.8459
            43  O1a O    50.7014  -20.4147
            44  C1b C    31.7870  -22.8440
            45  C6a C    34.1226  -22.2898
            46  C8y C    50.2070  -15.1471
            47  C8x C    52.5679  -15.1471
            48  C1b C    30.7641  -23.7134
            49  O6a O    35.4436  -22.6394
            50  O6a O    33.6537  -21.0368
            51  N4x N    50.2070  -13.7663
            52  O5x O    49.0136  -15.8204
            53  C8x C    52.5679  -13.7663
            54  C5a C    29.5964  -23.0230
            55  C8y C    51.3831  -13.0930
            56  N1b N    28.3862  -24.0373
            57  O5a O    29.5793  -21.6677
            58  O5x O    51.3747  -11.7547
            59  C1c C    28.3946  -25.7933
            60  C5a C    29.6646  -26.2448
            61  C1b C    27.2864  -26.5518
            62  N1b N    29.6817  -27.5661
            63  O5a O    30.7812  -25.4525
            64  C1b C    25.9996  -26.0916
            65  C1c C    29.6817  -28.9130
            66  C1b C    25.1387  -27.1315
            67  C5a C    30.9858  -29.3475
            68  C1a C    28.5394  -29.6716
            69  C1c C    23.8941  -26.6796
            70  N1b N    30.9858  -30.7029
            71  O5a O    32.0940  -28.5635
            72  C6a C    23.5362  -25.3756
            73  N1a N    23.0248  -27.7112
            74  C1c C    31.0029  -32.0325
            75  O6a O    22.2236  -25.0261
            76  O6a O    24.4995  -24.4125
            77  C6a C    32.2984  -32.4757
            78  C1a C    29.8606  -32.8082
            79  O6a O    33.4065  -31.6916
            80  O6a O    32.2984  -33.8310
BOND        82
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  27 1 #Up
            30   31  29 1 #Up
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Down
            40   41  36 1 #Down
            41   38  42 1 #Up
            42   39  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   45  49 1
            49   45  50 2
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   48  54 1
            54   51  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 2
            58   59  56 1 #Down
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 2
            63   61  64 1
            64   65  62 1 #Up
            65   64  66 1
            66   65  67 1
            67   65  68 1
            68   66  69 1
            69   67  70 1
            70   67  71 2
            71   69  72 1
            72   69  73 1 #Up
            73   74  70 1 #Up
            74   72  75 1
            75   72  76 2
            76   74  77 1
            77   74  78 1
            78   77  79 1
            79   77  80 2
            80    7   9 1
            81   38  39 1
            82   53  55 1
///
ENTRY       C04883                      Compound
NAME        (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-
            naphthalenone;
            (+/-)-Bunolol
FORMULA     C17H25NO3
MASS        291.1834
REACTION    R04623
ENZYME      1.1.1.160
DBLINKS     PubChem: 7435
            ChEBI: 29110
            NIKKAJI: J244.590E
ATOM        21
            1   C8y C    19.0776  -16.5343
            2   C8y C    17.8622  -15.8365
            3   C8y C    20.2871  -15.8365
            4   C1x C    19.0776  -17.9301
            5   C8x C    17.8622  -14.4350
            6   C5x C    16.6468  -16.5343
            7   C8x C    20.2871  -14.4350
            8   O2a O    21.4969  -16.5284
            9   C1x C    17.8678  -18.6395
            10  C8x C    19.0776  -13.7370
            11  C1x C    16.6524  -17.9358
            12  O5x O    15.4370  -15.8423
            13  C1b C    22.7006  -15.8365
            14  C1c C    23.9159  -16.5284
            15  C1b C    25.1257  -15.8308
            16  O1a O    23.9159  -17.9301
            17  N1b N    26.3412  -16.5284
            18  C1d C    27.5508  -15.8308
            19  C1a C    28.7879  -16.5458
            20  C1a C    27.5517  -14.4487
            21  C1a C    28.7759  -15.1240
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1 #Either
            16   15  17 1
            17   17  18 1
            18    7  10 2
            19    9  11 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
///
ENTRY       C04884                      Compound
NAME        N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-
            glucosylceramide;
            GM2;
            Tay-Sachs ganglioside;
            N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4-
            beta-D-glucosyl-N-acylsphingosine;
            GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer
FORMULA     C50H86N3O26R
REMARK      Same as: G00109
REACTION    R04584 R04586 R04630 R04631 R04632 R04633 R04634
ENZYME      2.4.1.62        2.4.1.92        2.4.99.8        2.4.99.9
            3.2.1.18        3.2.1.23        3.2.1.52
DBLINKS     PubChem: 7436
            ChEBI: 51013
ATOM        80
            1   C1z C    14.4315  -19.4262
            2   O2a O    11.9696  -17.0106
            3   O2x O    14.4315  -20.8198
            4   C1x C    15.5928  -18.7294
            5   C6a C    13.2238  -19.7514
            6   C1y C    11.9696  -15.7565
            7   C1y C    15.6394  -21.4700
            8   C1y C    16.8006  -19.4262
            9   C1y C    10.8082  -15.0597
            10  C1y C    13.1772  -15.0597
            11  C1y C    16.8006  -20.7732
            12  C1c C    15.6394  -22.8636
            13  O1a O    17.9619  -18.7294
            14  C1y C    10.8082  -13.6661
            15  O2a O     9.6006  -15.7100
            16  C1y C    13.1772  -13.6661
            17  O1a O    14.3387  -15.7565
            18  N1b N    17.9619  -21.4700
            19  C1c C    14.4779  -23.5140
            20  O1a O    16.8470  -23.5140
            21  O2x O    11.9696  -13.0158
            22  C1b C     9.6006  -13.0158
            23  C1y C     8.3928  -16.4532
            24  O2a O    14.3387  -13.0158
            25  C5a C    19.1696  -20.7732
            26  O1a O    13.3166  -22.8636
            27  C1b C    14.4779  -24.8611
            28  C1y C     8.3928  -17.8468
            29  O2x O     7.1850  -15.7565
            30  C1y C    15.5000  -12.3191
            31  O5a O    19.1696  -19.3797
            32  C1a C    20.3309  -21.4237
            33  O1a O    13.3166  -25.5579
            34  C1y C     7.1850  -18.5436
            35  N1b N     9.6006  -18.5436
            36  C1y C     5.9772  -16.4532
            37  C1y C    15.5000  -10.9719
            38  C1y C    16.7077  -13.0158
            39  C1y C     5.9772  -17.8468
            40  O1a O     7.1850  -19.8907
            41  C5a C     9.6006  -19.9372
            42  C1b C     4.7695  -15.8029
            43  O2x O    16.7077  -10.2751
            44  C1b C    14.3387  -10.2751
            45  C1y C    17.8690  -12.3191
            46  O1a O    16.6612  -14.3629
            47  O1a O     4.7695  -18.5436
            48  C1a C    10.8082  -20.6339
            49  O5a O     8.3928  -20.6339
            50  C1y C    17.8690  -10.9719
            51  O1a O    19.0767  -13.0158
            52  O2a O    19.0767  -10.2751
            53  C1b C    20.2845  -10.9719
            54  C1c C    21.4458  -10.2287
            55  C1c C    22.6535  -10.9255
            56  N1b N    21.4458   -8.8816
            57  C2b C    23.8614  -10.2287
            58  O1a O    22.7000  -12.3655
            59  C5a C    22.6071   -8.1384
            60  C2b C    25.0690  -10.9255
            61  O5a O    22.6071   -6.7912
            62  R   R    23.8148   -8.8351
            63  C1b C    26.2768  -10.1822
            64  C1b C    27.4846  -10.8790
            65  C1b C    28.6923  -10.1822
            66  C1b C    29.9001  -10.8326
            67  C1b C    31.1079  -10.1358
            68  C1b C    32.3156  -10.8326
            69  C1b C    33.5233  -10.1358
            70  C1b C    34.7311  -10.7861
            71  C1b C    35.9389  -10.0893
            72  C1b C    37.1466  -10.7861
            73  C1b C    38.3544  -10.0893
            74  C1b C    39.5621  -10.7397
            75  C1a C    40.7698  -10.0429
            76  O6a O    12.2483  -18.7759
            77  O6a O    12.8522  -21.0985
            78  O1a O    13.1202  -10.9515
            79  O1a O     8.4149  -13.7480
            80  O1a O     3.5838  -16.5351
BOND        83
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   27  33 1
            33   28  34 1
            34   28  35 1 #Down
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   36  42 1 #Up
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1 #Up
            47   41  48 1
            48   41  49 2
            49   43  50 1
            50   45  51 1 #Down
            51   50  52 1 #Up
            52    8  11 1
            53   16  21 1
            54   36  39 1
            55   45  50 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   54  56 1 #Down
            60   55  57 1
            61   55  58 1 #Up
            62   56  59 1
            63   57  60 2
            64   59  61 2
            65   59  62 1
            66   60  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  76 1
            80    5  77 2
            81   44  78 1
            82   22  79 1
            83   42  80 1
///
ENTRY       C04885                      Compound
NAME        alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-D-
            galactosaminyl-R;
            N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-
            D-galactosaminyl-R
FORMULA     C25H41N2O19R
REACTION    R04635
ENZYME      2.4.99.7
DBLINKS     PubChem: 7437
            ChEBI: 16901
ATOM        47
            1   O2a O    28.7385  -20.1836
            2   C1y C    28.7385  -18.8254
            3   C1y C    29.9095  -18.1229
            4   C1y C    27.5209  -18.1229
            5   C1y C    29.9095  -16.7646
            6   O1a O    31.1272  -18.8254
            7   C1y C    27.5209  -16.7646
            8   O1a O    26.5843  -18.9660
            9   O2a O    31.0804  -16.0621
            10  O2x O    28.7385  -16.0621
            11  C1b C    26.3500  -16.0621
            12  C1y C    31.1272  -14.7039
            13  C1y C    32.2981  -14.0014
            14  C1y C    29.9095  -14.0014
            15  C1y C    32.2981  -12.6432
            16  N1b N    33.5158  -14.7975
            17  C1y C    29.9095  -12.6432
            18  O1a O    28.7385  -14.6570
            19  O2x O    31.1272  -11.9407
            20  O2a O    33.4690  -11.9407
            21  C5a C    33.5158  -16.1558
            22  C1b C    28.7385  -11.9407
            23  R   R    35.0146  -12.6899
            24  O5a O    32.3449  -16.8584
            25  C1a C    34.6867  -16.8584
            26  C1z C    27.2867  -21.3077
            27  O2x O    26.1159  -20.6052
            28  C1x C    27.2867  -22.6659
            29  C6a C    28.4575  -21.9166
            30  C1y C    24.8982  -21.3077
            31  C1y C    26.1159  -23.3684
            32  O6a O    29.6285  -21.2140
            33  O6a O    28.4575  -23.3216
            34  C1y C    24.8982  -22.6659
            35  O1a O    26.1159  -24.7267
            36  C1c C    23.6804  -20.5583
            37  C1c C    23.6804  -19.1532
            38  C1b C    22.4159  -18.4039
            39  O1a O    22.4159  -16.9520
            40  O1a O    22.4159  -21.3077
            41  O1a O    24.8982  -18.4039
            42  N1b N    23.6804  -23.3684
            43  C5a C    23.6804  -24.8203
            44  C1a C    22.4159  -25.5229
            45  O5a O    24.8982  -25.5229
            46  O1a O    27.5183  -12.6182
            47  O1a O    25.1424  -16.7325
BOND        49
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1
            10    7  11 1 #Up
            11   12   9 1 #Up
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   17  22 1 #Up
            22   20  23 1
            23   21  24 2
            24   21  25 1
            25    7  10 1
            26   17  19 1
            27   26  27 1
            28   26   1 1 #Down
            29   26  28 1
            30   26  29 1 #Up
            31   27  30 1
            32   28  31 1
            33   29  32 1
            34   29  33 2
            35   30  34 1
            36   31  35 1 #Down
            37   31  34 1
            38   30  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   36  40 1 #Down
            43   37  41 1 #Up
            44   34  42 1 #Up
            45   42  43 1
            46   43  44 1
            47   43  45 2
            48   22  46 1
            49   11  47 1
///
ENTRY       C04886                      Compound
NAME        alpha-N-Acetylneuraminyl-2,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-
            glucosamine
FORMULA     C25H42N2O19
MASS        674.2382
REMARK      Same as: G00255
REACTION    R04532
ENZYME      2.4.99.1
DBLINKS     PubChem: 7438
            ChEBI: 17725
            NIKKAJI: J842.303B
ATOM        46
            1   O1a O    25.9764  -14.3892
            2   C1y C    22.4386  -15.0967
            3   O2x O    23.6179  -14.3892
            4   C1y C    22.4386  -16.4646
            5   C1y C    24.7972  -15.0967
            6   C1y C    23.6179  -17.1250
            7   O2a O    21.2594  -17.1250
            8   C1y C    24.7972  -16.4646
            9   O1a O    23.6179  -18.4929
            10  N1b N    25.9296  -17.2186
            11  C1b C    21.2122  -14.3892
            12  C1b C    16.2593  -17.3136
            13  C1y C    17.4386  -17.9742
            14  O2x O    18.5707  -17.3136
            15  C1y C    17.4386  -19.3420
            16  C1y C    19.7971  -17.9742
            17  C1y C    18.5707  -20.0024
            18  O1a O    16.2593  -20.0024
            19  C1y C    19.7971  -19.3420
            20  O1a O    18.6178  -21.3704
            21  O1a O    20.9764  -20.0024
            22  O1a O    19.9858  -15.0967
            23  O2a O    15.0329  -18.0212
            24  C1z C    13.8064  -17.3136
            25  O2x O    12.6272  -16.6061
            26  C1x C    13.8064  -18.6817
            27  C1y C    11.4007  -17.3136
            28  C1y C    12.6272  -19.3893
            29  C1y C    11.4007  -18.6817
            30  O1a O    12.6272  -20.7572
            31  C1c C    10.1743  -16.5590
            32  C1c C    10.1743  -15.1438
            33  C1b C     8.9007  -14.3892
            34  O1a O     8.9007  -12.9268
            35  O1a O     8.9007  -17.3136
            36  O1a O    11.4007  -14.2492
            37  N1b N    10.1743  -19.3893
            38  C5a C    10.1743  -20.8514
            39  C1a C     8.9007  -21.5590
            40  O5a O    11.4007  -21.5590
            41  C6a C    14.5139  -16.2272
            42  O6a O    15.9290  -16.2272
            43  O6a O    13.8064  -15.0009
            44  C5a C    25.9091  -18.6274
            45  O5a O    24.6835  -19.3115
            46  C1a C    27.1145  -19.3468
BOND        48
            1     6   8 1
            2     2  11 1 #Up
            3     2   3 1
            4     2   4 1
            5     3   5 1
            6     4   6 1
            7     4   7 1 #Down
            8     5   8 1
            9     5   1 1 #Up
            10    6   9 1 #Up
            11    8  10 1 #Down
            12   13  12 1 #Up
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Up
            18   16  19 1
            19   16   7 1 #Up
            20   17  20 1 #Up
            21   19  21 1 #Down
            22   17  19 1
            23   11  22 1
            24   12  23 1
            25   24  25 1
            26   24  26 1
            27   25  27 1
            28   26  28 1
            29   27  29 1
            30   28  30 1 #Down
            31   28  29 1
            32   27  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   31  35 1 #Down
            37   32  36 1 #Up
            38   29  37 1 #Up
            39   37  38 1
            40   38  39 1
            41   38  40 2
            42   24  41 1 #Up
            43   24  23 1 #Down
            44   41  42 2
            45   41  43 1
            46   10  44 1
            47   44  45 2
            48   44  46 1
///
ENTRY       C04887                      Compound
NAME        alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-
            galactosyl-R
FORMULA     C28H45N2O22R
REACTION    R04564
ENZYME      2.4.99.8
DBLINKS     PubChem: 7439
            ChEBI: 17483
ATOM        53
            1   C1z C    23.5667  -18.1067
            2   O2x O    22.4000  -17.4067
            3   O2a O    25.0133  -16.9867
            4   C1x C    23.5667  -19.4600
            5   C6a C    24.7333  -18.7133
            6   C1y C    21.1867  -18.1067
            7   C1y C    25.0133  -15.6333
            8   C1y C    22.4000  -20.1600
            9   O6a O    25.9000  -18.0133
            10  O6a O    24.7333  -20.1133
            11  C1y C    21.1867  -19.4600
            12  C1y C    23.8000  -14.9333
            13  C1y C    26.1800  -14.9333
            14  O1a O    22.4000  -21.5133
            15  C1y C    23.8000  -13.5800
            16  O1a O    22.6333  -15.5867
            17  C1y C    26.1800  -13.5800
            18  O2x O    25.0133  -12.9267
            19  C1b C    22.6333  -12.9267
            20  O2a O    27.3467  -12.8800
            21  R   R    28.5133  -13.5333
            22  C1c C    19.9733  -17.3600
            23  C1c C    19.9733  -15.9600
            24  O2a O    18.7133  -15.2133
            25  O1a O    18.7133  -18.1067
            26  C1b C    21.1867  -15.2133
            27  N1b N    19.9733  -20.1600
            28  C5a C    19.9733  -21.6067
            29  C1a C    18.7133  -22.3067
            30  O5a O    21.1867  -22.3067
            31  O1a O    27.4400  -15.6333
            32  O1a O    22.6333  -11.5267
            33  O1a O    21.1867  -13.8133
            34  C1z C    17.5000  -14.5133
            35  O2x O    16.3333  -13.8133
            36  C1x C    17.5000  -15.8667
            37  C1y C    15.1200  -14.5133
            38  C1y C    16.3333  -16.5667
            39  C1y C    15.1200  -15.8667
            40  O1a O    16.3333  -17.9200
            41  C1c C    13.9067  -13.7667
            42  C1c C    13.9067  -12.3667
            43  C1b C    12.6467  -11.6200
            44  O1a O    12.6467  -10.1733
            45  O1a O    12.6467  -14.5133
            46  O1a O    15.1200  -11.6200
            47  N1b N    13.9067  -16.5667
            48  C5a C    13.9067  -18.0133
            49  C1a C    12.6467  -18.7133
            50  O5a O    15.1200  -18.7133
            51  C6a C    18.2000  -13.3000
            52  O6a O    19.6000  -13.2996
            53  O6a O    17.4996  -12.0878
BOND        55
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   12  15 1
            15   12  16 1 #Up
            16   13  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   17  20 1 #Up
            20   20  21 1
            21    8  11 1
            22   17  18 1
            23    6  22 1
            24   22  23 1
            25   23  24 1 #Down
            26   22  25 1 #Down
            27   23  26 1
            28   11  27 1 #Up
            29   27  28 1
            30   28  29 1
            31   28  30 2
            32   13  31 1 #Down
            33   19  32 1
            34   26  33 1
            35   34  35 1
            36   34  36 1
            37   35  37 1
            38   36  38 1
            39   37  39 1
            40   38  40 1 #Down
            41   38  39 1
            42   37  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   41  45 1 #Down
            47   42  46 1 #Up
            48   39  47 1 #Up
            49   47  48 1
            50   48  49 1
            51   48  50 2
            52   34  51 1 #Up
            53   34  24 1 #Down
            54   51  52 2
            55   51  53 1
///
ENTRY       C04890                      Compound
NAME        N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-
            glucosaminyl-R;
            N-Acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-
            acetyl-D-glucosaminyl-R
FORMULA     C22H37N2O16R
REACTION    R02789
ENZYME      2.4.1.149
DBLINKS     PubChem: 7442
            ChEBI: 16059
ATOM        41
            1   C1y C    -1.3241   -1.3793
            2   C1y C    -1.3241   -2.1379
            3   O2a O    -0.6759   -1.0035
            4   O2x O    -1.9828   -1.0035
            5   C1y C    -1.9828   -2.5207
            6   N1b N    -0.5897   -2.6966
            7   C1y C    -0.6724   -0.2552
            8   C1y C    -2.6310   -1.3793
            9   C1y C    -2.6310   -2.1379
            10  O1a O    -1.9828   -3.2690
            11  C5a C    -0.5897   -3.4310
            12  C1y C    -0.0138    0.1310
            13  C1y C    -1.3241    0.1310
            14  C1b C    -3.2793   -1.0035
            15  O1a O    -3.2828   -2.5103
            16  C1a C     0.0724   -3.7828
            17  O5a O    -1.2276   -3.8241
            18  C1y C    -0.0138    0.8862
            19  O1a O     0.7172   -0.4310
            20  C1y C    -1.3241    0.8862
            21  O1a O    -1.9724   -0.2414
            22  O1a O    -3.2793   -0.2552
            23  O2a O     0.6345    1.2655
            24  O2x O    -0.6724    1.2621
            25  C1b C    -1.9724    1.2621
            26  C1y C     1.2862    1.6379
            27  O1a O    -1.9724    2.0138
            28  C1y C     1.2862    2.3966
            29  C1y C     1.9345    1.2552
            30  O2x O     1.9345    2.7724
            31  C1b C     0.6345    2.7724
            32  C1y C     2.5931    1.6379
            33  O1a O     1.9345    0.5034
            34  C1y C     2.5931    2.3966
            35  O1a O     0.6345    3.5207
            36  N1b N     3.3276    1.0793
            37  O2a O     3.2414    2.7724
            38  C5a C     3.3276    0.3448
            39  R   R     3.8897    2.3966
            40  C1a C     3.9897   -0.0069
            41  O5a O     2.6897   -0.0483
BOND        43
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   18  23 1 #Up
            23   18  24 1
            24   20  25 1 #Up
            25   26  23 1 #Down
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 1 #Up
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1
            35   32  36 1 #Down
            36   34  37 1 #Up
            37   36  38 1
            38   37  39 1
            39   38  40 1
            40   38  41 2
            41    8   9 1
            42   20  24 1
            43   32  34 1
///
ENTRY       C04891                      Compound
NAME        N-Acetyl-beta-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-D-
            glucosaminyl-R;
            N-Acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-
            acetyl-D-glucosaminyl-R
FORMULA     C22H37N2O16R
REACTION    R02790
ENZYME      2.4.1.150
DBLINKS     PubChem: 7443
            ChEBI: 16198
ATOM        41
            1   C1y C     1.9793    1.0828
            2   C1y C     1.9793    1.8414
            3   C1y C     2.6276    0.6966
            4   O2a O     1.3276    0.7103
            5   O2x O     2.6276    2.2138
            6   C1b C     1.3310    2.2138
            7   C1y C     3.2862    1.0828
            8   O1a O     2.6276   -0.0517
            9   C1y C     0.6793    0.3310
            10  C1y C     3.2862    1.8414
            11  O1a O     1.3310    2.9655
            12  N1b N     4.0207    0.5207
            13  O2x O     0.0207    0.7069
            14  C1y C     0.6793   -0.4276
            15  O2a O     3.9345    2.2138
            16  C5a C     4.0207   -0.2103
            17  C1y C    -0.6276    0.3310
            18  C1y C     0.0207   -0.8103
            19  O1a O     1.4138   -0.9862
            20  R   R     4.5862    1.8414
            21  C1a C     4.6828   -0.5621
            22  O5a O     3.3828   -0.6069
            23  C1b C    -1.2793    0.7069
            24  C1y C    -0.6276   -0.4276
            25  O1a O     0.0172   -1.5586
            26  O2a O    -1.9655    0.1655
            27  O1a O    -1.2793   -0.8000
            28  C1y C    -2.6138   -0.2138
            29  C1y C    -2.6138   -0.9724
            30  O2x O    -3.2724    0.1621
            31  C1y C    -3.2724   -1.3552
            32  N1b N    -1.8793   -1.5310
            33  C1y C    -3.9207   -0.2138
            34  C1y C    -3.9207   -0.9724
            35  O1a O    -3.2724   -2.1069
            36  C5a C    -1.8793   -2.2655
            37  C1b C    -4.5690    0.1621
            38  O1a O    -4.5724   -1.3448
            39  C1a C    -1.2172   -2.6172
            40  O5a O    -2.5172   -2.6586
            41  O1a O    -4.5690    0.9103
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1 #Up
            23   17  24 1
            24   18  25 1 #Up
            25   23  26 1
            26   24  27 1 #Up
            27   28  26 1 #Up
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1
            33   31  34 1
            34   31  35 1 #Up
            35   32  36 1
            36   33  37 1 #Up
            37   34  38 1 #Down
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41    7  10 1
            42   18  24 1
            43   33  34 1
///
ENTRY       C04894                      Compound
NAME        UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N6-(L-alanyl)-L-
            lysyl-D-alanyl-D-alanine;
            UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N6-(L-alanyl)-L-lysyl-D-
            alanyl-D-alanine
FORMULA     C43H70N10O27P2
MASS        1220.3887
REACTION    R04613
ENZYME      2.3.2.10
DBLINKS     PubChem: 7445
            ChEBI: 17329
            NIKKAJI: J2.757.588I
ATOM        82
            1   C1y C    38.6793  -18.4409
            2   C1y C    38.6793  -19.8389
            3   O2x O    37.4911  -17.7419
            4   O2b O    39.8676  -17.7419
            5   C1y C    37.4911  -20.5379
            6   N1b N    39.8676  -20.5379
            7   C1y C    36.3028  -18.4409
            8   P1b P    41.2656  -17.7419
            9   C1y C    36.3028  -19.8389
            10  O2a O    37.4911  -21.9358
            11  C5a C    39.8676  -21.9358
            12  C1b C    35.0446  -17.7419
            13  O2c O    42.6635  -17.7419
            14  O1c O    41.2656  -16.3440
            15  O1c O    41.2656  -19.1399
            16  O1a O    35.0446  -20.5379
            17  C1c C    36.2329  -22.6348
            18  C1a C    38.7492  -22.7746
            19  O5a O    41.1258  -22.6348
            20  O1a O    35.0446  -16.3440
            21  P1b P    44.0615  -17.7419
            22  C5a C    36.2329  -24.0328
            23  C1a C    35.0446  -21.9358
            24  O2b O    45.4595  -17.7419
            25  O1c O    44.0615  -16.3440
            26  O1c O    44.0615  -19.1399
            27  N1b N    35.0446  -24.7318
            28  O5a O    37.4911  -24.7318
            29  C1b C    45.8090  -19.0700
            30  C1c C    33.8564  -23.9629
            31  C1y C    47.0671  -19.7690
            32  C5a C    32.6681  -24.6619
            33  C1a C    33.8564  -22.6348
            34  O2x O    48.1855  -18.9302
            35  C1y C    47.4865  -21.0971
            36  N1b N    31.4099  -23.9629
            37  O5a O    32.5982  -26.0598
            38  C1y C    49.3039  -19.7690
            39  C1y C    48.8845  -21.0971
            40  O1a O    46.7875  -22.2853
            41  C1c C    30.2217  -24.6619
            42  N4y N    50.6319  -18.8603
            43  O1a O    49.5136  -22.2853
            44  C1b C    29.0334  -23.9629
            45  C6a C    30.2217  -26.0598
            46  C8y C    51.8901  -18.0914
            47  C8x C    49.4437  -18.0914
            48  C1b C    27.7752  -24.6619
            49  O6a O    28.9635  -26.7588
            50  O6a O    31.4099  -26.7588
            51  N4x N    51.8901  -16.7634
            52  O5x O    53.0784  -18.7904
            53  C8x C    49.4437  -16.7634
            54  C5a C    26.5870  -23.9629
            55  C8y C    50.6319  -15.9945
            56  N1b N    25.3987  -24.6619
            57  O5a O    26.5870  -22.5649
            58  O5x O    50.6319  -14.5965
            59  C1c C    24.1405  -25.3608
            60  C1b C    22.9522  -24.6619
            61  C5a C    24.1405  -26.7588
            62  C1b C    23.3017  -23.3338
            63  N1b N    25.3288  -27.4578
            64  O5a O    22.9522  -27.4578
            65  C1b C    22.3232  -22.3552
            66  C1b C    22.6727  -20.9573
            67  N1b N    21.6941  -19.9787
            68  C1a C    24.1405  -29.5547
            69  C1c C    25.3288  -28.8558
            70  C5a C    26.5870  -29.5547
            71  N1b N    27.7752  -28.8558
            72  C1c C    28.9635  -29.5547
            73  C6a C    30.2217  -28.8558
            74  O6a O    31.4099  -29.5547
            75  O5a O    26.5870  -30.9527
            76  C1a C    28.9635  -30.9527
            77  O6a O    30.2217  -27.4578
            78  C5a C    21.6941  -18.5787
            79  C1c C    22.9065  -17.8787
            80  O5a O    20.4817  -17.8787
            81  C1a C    22.9065  -16.4787
            82  N1a N    24.1190  -18.5787
BOND        84
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  27 1 #Down
            30   31  29 1 #Up
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Down
            40   41  36 1 #Up
            41   38  42 1 #Up
            42   39  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   45  49 1
            49   45  50 2
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   48  54 1
            54   51  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 2
            58   59  56 1 #Down
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   61  63 1
            63   61  64 2
            64   62  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   38  39 1
            69   53  55 1
            70   68  69 1
            71   69  70 1
            72   70  71 1
            73   72  71 1 #Up
            74   72  73 1
            75   73  74 1
            76   69  63 1 #Up
            77   70  75 2
            78   72  76 1
            79   73  77 2
            80   67  78 1
            81   78  79 1
            82   78  80 2
            83   79  81 1
            84   79  82 1 #Down
///
ENTRY       C04895                      Compound
NAME        2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine
            triphosphate;
            6-(L-erythro-1,2-Dihydroxypropyl 3-triphosphate)-7,8-dihydropterin;
            6-[(1S,2R)-1,2-Dihydroxy-3-triphosphooxypropyl]-7,8-dihydropterin;
            7,8-Dihydroneopterin 3'-triphosphate
FORMULA     C9H16N5O13P3
MASS        494.9957
REACTION    R00424 R04286 R04620 R04637 R04638 R04639
PATHWAY     ko00790  Folate biosynthesis
            ko01100  Metabolic pathways
ENZYME      3.1.3.1         3.5.4.16        3.6.1.-         4.2.3.12
DBLINKS     PubChem: 7446
            ChEBI: 18372
            KNApSAcK: C00007510
            3DMET: B01801
            NIKKAJI: J642.224A
ATOM        30
            1   C8y C    10.2422  -10.4095
            2   C8y C    10.2457   -9.5819
            3   N1x N    10.9595  -10.8302
            4   N5x N     9.5284  -10.8267
            5   N2x N    10.9664   -9.1716
            6   C8y C     9.5284   -9.1681
            7   C1x C    11.6802  -10.4164
            8   C8y C     8.8078  -10.4095
            9   C2y C    11.6836   -9.5853
            10  N4x N     8.8078   -9.5819
            11  O5x O     9.5284   -8.3371
            12  N1a N     8.0905  -10.8267
            13  C1c C    12.3905   -9.1716
            14  C1c C    13.1078   -9.5819
            15  O1a O    12.3871   -8.3440
            16  C1b C    13.8250   -9.1681
            17  O1a O    13.1112  -10.4095
            18  O2b O    14.5422   -9.5750
            19  P1b P    15.3698   -9.5750
            20  O2c O    16.2009   -9.5750
            21  O1c O    15.3664   -8.7474
            22  O1c O    15.3664  -10.4060
            23  P1b P    17.0284   -9.5750
            24  O2c O    17.8595   -9.5750
            25  O1c O    17.0250   -8.7474
            26  O1c O    17.0250  -10.4060
            27  P1b P    18.6871   -9.5750
            28  O1c O    19.5181   -9.5750
            29  O1c O    18.6836   -8.7474
            30  O1c O    18.6836  -10.4060
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1 #Down
            15   14  16 1
            16   14  17 1 #Up
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 2
            30    7   9 1
            31    8  10 1
///
ENTRY       C04896                      Compound
NAME        5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-
            imidazole-4-carboxamide;
            N-(5'-Phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-
            4-imidazolecarboxamide;
            N-(5'-Phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-
            imidazolecarboxamide;
            Phosphoribosyl-formimino-AICAR-phosphate;
            1-(5-Phosphoribosyl)-5-[(5-
            phosphoribosylamino)methylideneamino]imidazole-4-carboxamide
FORMULA     C15H25N5O15P2
MASS        577.0822
REACTION    R04037 R04640
PATHWAY     ko00340  Histidine metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      3.5.4.19        5.3.1.16
DBLINKS     PubChem: 7447
            ChEBI: 18302
            3DMET: B01802
            NIKKAJI: J574.865H
ATOM        37
            1   N4y N    14.9533  -15.9110
            2   C1y C    14.0012  -17.1217
            3   C8y C    16.3279  -15.9110
            4   C8x C    14.5372  -14.5996
            5   O2x O    12.8851  -16.3210
            6   C1y C    13.5786  -18.4331
            7   C8y C    16.7567  -14.5996
            8   N2b N    17.1350  -17.0207
            9   N5x N    15.6405  -13.7988
            10  C1y C    11.7879  -17.1217
            11  C1y C    12.2041  -18.4331
            12  O1a O    14.3858  -19.5429
            13  C5a C    18.0555  -14.1708
            14  C2b C    18.5031  -17.0145
            15  C1b C    10.4827  -16.6929
            16  O1a O    11.3908  -19.5366
            17  N1a N    19.0769  -15.0850
            18  O5a O    18.4029  -12.9677
            19  N1b N    19.2850  -18.3828
            20  O2b O    10.2053  -15.3498
            21  C1y C    21.0109  -19.4124
            22  P1b P     8.8244  -15.3436
            23  O2x O    22.1080  -18.6117
            24  C1y C    21.4207  -20.7240
            25  O1c O     7.4563  -15.3436
            26  O1c O     8.8244  -13.9753
            27  O1c O     8.8182  -16.7181
            28  C1y C    23.2240  -19.4124
            29  C1y C    22.8016  -20.7240
            30  O1a O    20.6135  -21.8273
            31  C1b C    24.5292  -18.9838
            32  O1a O    23.6085  -21.8337
            33  O2b O    25.5506  -19.8916
            34  P1b P    26.9189  -19.8916
            35  O1c O    28.2872  -19.8916
            36  O1c O    26.9189  -18.5233
            37  O1c O    26.9825  -21.2662
BOND        39
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   21  19 1 #Down
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   28  31 1 #Down
            31   29  32 1 #Up
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 1
            36   34  37 2
            37    7   9 1
            38   10  11 1
            39   28  29 1
///
ENTRY       C04898                      Compound
NAME        Oligosaccharide with terminal
            4-deoxy-6-methyl-alpha-D-galact-4-enuronosyl group
FORMULA     C7H9O6(C13H18O12)n
DBLINKS     PubChem: 7448
ATOM        39
            1   C1y C    30.2688  -24.9698
            2   C1y C    30.2688  -23.4557
            3   O2a O    28.3551  -26.0176
            4   C1y C    31.5021  -25.7365
            5   O2x O    31.5021  -22.7081
            6   C6a C    29.0415  -22.7081
            7   C1y C    26.8544  -27.0397
            8   C1y C    32.7475  -24.9698
            9   O1a O    31.4778  -27.2954
            10  C1y C    32.7475  -23.4557
            11  O6a O    29.0415  -21.2131
            12  O2x O    25.6090  -26.2923
            13  C1y C    26.8544  -28.5475
            14  O1a O    33.9989  -25.7428
            15  O2a O    33.9746  -22.7018
            16  C2y C    24.3757  -27.0397
            17  C1y C    25.6090  -29.3079
            18  O1a O    28.0817  -29.2886
            19  C1y C    35.2141  -21.9607
            20  C2x C    24.3757  -28.5475
            21  C7a C    23.1486  -26.2923
            22  O1a O    25.6151  -31.0456
            23  C1y C    35.2141  -20.4464
            24  C1y C    36.4473  -22.7209
            25  O7a O    23.1486  -24.7910
            26  O6a O    21.9153  -27.0397
            27  O2x O    36.4473  -19.7053
            28  C7a C    33.9200  -19.6542
            29  C1y C    37.6988  -21.9607
            30  O1a O    36.4473  -24.4140
            31  C1y C    37.6988  -20.4464
            32  O7a O    33.9868  -18.2103
            33  O1a O    39.1204  -22.7783
            34  O1a O    38.9199  -19.6990
            35  Z   *    41.0462  -19.7053
            36  O6a O    27.8291  -23.4081
            37  O6a O    32.7076  -20.3542
            38  C1a C    35.1992  -17.5103
            39  C1a C    24.3610  -24.0910
BOND        41
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Up
            19   16  20 2
            20   16  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   21  25 1
            25   21  26 2
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   27  31 1
            31   28  32 1
            32   29  33 1 #Down
            33   31  34 1 #Down
            34   34  35 1
            35    8  10 1
            36   17  20 1
            37   29  31 1
            38    6  36 2
            39   28  37 2
            40   32  38 1
            41   25  39 1
BRACKET     1    29.4700  -26.1800   29.4700  -24.6400
            1    39.9700  -18.8300   39.9700  -20.4400
            1  n
  ORIGINAL  1    1   2   4   5   6   8   9  10  11  14  15  19  23  24  27  28
            1   29  30  31  32  33  34  36  37  38
  REPEAT    1
///
ENTRY       C04899                      Compound
NAME        (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine
            dinucleotide 2'-phosphate
FORMULA     C21H32N7O18P3
MASS        763.1017
DBLINKS     PubChem: 7449
            NIKKAJI: J2.760.244D
ATOM        49
            1   N4y N    33.6000   -6.8600
            2   C8y C    32.3400   -6.4400
            3   C1y C    33.3200   -9.1000
            4   C8x C    34.5100   -5.7400
            5   C8y C    32.3400   -5.0400
            6   O2x O    32.2000   -8.3300
            7   C1y C    32.9000  -10.2900
            8   N5x N    33.6700   -4.6200
            9   C1y C    31.2200   -9.0300
            10  C1y C    31.6400  -10.2900
            11  O2b O    33.3900  -11.3400
            12  C1b C    29.9600   -8.6800
            13  O1a O    30.8700  -11.3400
            14  O2b O    28.9800   -8.6100
            15  P1b P    27.5800   -8.6100
            16  O2c O    25.8300   -8.6100
            17  O1c O    27.5800  -10.1500
            18  O1c O    27.5800   -7.2100
            19  P1b P    24.2200   -8.6100
            20  O2b O    22.8200   -8.6100
            21  O1c O    24.2200  -10.0800
            22  O1c O    24.2200   -7.2100
            23  C1b C    21.3500   -8.6100
            24  C1y C    20.5100   -9.2400
            25  O2x O    19.4600   -8.5400
            26  C1y C    20.1600  -10.5700
            27  C1y C    18.4100   -9.3800
            28  C1y C    18.8300  -10.5700
            29  O1a O    21.0000  -11.6900
            30  N1y N    17.7800   -7.7000
            31  O1a O    18.1300  -11.6900
            32  C2x C    18.9700   -6.9300
            33  C1y C    16.5200   -6.9300
            34  C2y C    18.9700   -5.5300
            35  C1x C    16.5200   -5.5300
            36  O1a O    15.3300   -7.7000
            37  C1x C    17.7800   -4.8300
            38  C5a C    20.2300   -4.8300
            39  N1a N    20.2300   -3.4300
            40  O5a O    21.4200   -5.5300
            41  P1b P    34.7900  -11.3400
            42  O1c O    36.1900  -11.3400
            43  O1c O    34.7900  -12.7400
            44  O1c O    34.7900   -9.9400
            45  N5x N    29.8900   -5.0400
            46  C8x C    29.8900   -6.4400
            47  N5x N    31.0800   -7.1400
            48  C8y C    31.0800   -4.3400
            49  N1a N    31.0628   -2.9401
BOND        53
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 1
            9     7  10 1
            10    7  11 1 #Down
            11    9  12 1 #Up
            12   10  13 1 #Down
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   24  23 1 #Down
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1 #Up
            31   30  32 1
            32   30  33 1
            33   32  34 2
            34   33  35 1
            35   33  36 1 #Up
            36   34  37 1
            37   34  38 1
            38   38  39 1
            39   38  40 2
            40    5   8 1
            41    9  10 1
            42   27  28 1
            43   35  37 1
            44   11  41 1
            45   41  42 1
            46   41  43 1
            47   41  44 2
            48   45  46 1
            49   46  47 2
            50   47   2 1
            51    5  48 1
            52   45  48 2
            53   48  49 1
///
ENTRY       C04900                      Compound
NAME        Luteolin
            7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-4'-O-beta-D-
            glucuronide
FORMULA     C33H34O24
MASS        814.144
REMARK
REACTION    R06828 R08127
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.4.1.191       3.2.1.31
DBLINKS     PubChem: 7450
            ChEBI: 37645
            3DMET: B01803
            NIKKAJI: J2.471.143I
ATOM        57
            1   C8y C     3.3074  -27.0325
            2   C8y C     3.3040  -27.8498
            3   O2x O     4.0178  -26.6291
            4   C8x C     2.6109  -26.6256
            5   C8y C     4.0109  -28.2567
            6   C8y C     2.6109  -28.2532
            7   C8y C     4.7178  -27.0360
            8   C8y C     1.9005  -27.0325
            9   C8x C     4.7143  -27.8532
            10  O5x O     4.0074  -29.0670
            11  C8x C     1.9005  -27.8498
            12  O1a O     2.6109  -29.0636
            13  O2a O     1.1971  -26.6222
            14  C1y C     0.3454  -27.0498
            15  C1y C     0.3454  -27.8601
            16  O2x O    -0.3546  -26.6429
            17  O2a O     1.0350  -28.4325
            18  C1y C    -0.3546  -28.2705
            19  C1y C    -1.0615  -27.0498
            20  C1y C     1.0350  -29.6532
            21  C1y C    -1.0615  -27.8601
            22  O1a O    -0.3512  -29.0808
            23  C6a C    -1.7615  -26.6429
            24  C1y C     1.7385  -30.0567
            25  O2x O     0.3316  -30.0567
            26  O1a O    -1.7615  -28.2705
            27  O6a O    -2.4684  -27.0463
            28  C1y C     1.7385  -30.8739
            29  O1a O     2.4419  -29.6532
            30  C1y C     0.3316  -30.8739
            31  C1y C     1.0350  -31.2774
            32  O1a O     2.4419  -31.2774
            33  C6a C    -0.3719  -31.2774
            34  O1a O     1.0350  -32.0912
            35  C8y C     5.4247  -26.6360
            36  C8x C     6.1212  -27.0463
            37  C8x C     5.4247  -25.8257
            38  C8y C     6.8281  -26.6429
            39  C8x C     6.1316  -25.4222
            40  C8y C     6.8316  -25.8325
            41  O2a O     7.5385  -25.4257
            42  O6a O    -1.0852  -30.8629
            43  O6a O    -0.3742  -32.1024
            44  O6a O    -1.7582  -25.8179
            45  O1a O     7.5407  -27.0588
            46  C1y C     8.2500  -25.0083
            47  O2x O     8.9672  -25.4158
            48  C1y C     9.6787  -24.9985
            49  C1y C     9.6730  -24.1736
            50  C1y C     8.9558  -23.7661
            51  C1y C     8.2443  -24.1835
            52  C6a C    10.3960  -25.4060
            53  O6a O    10.4017  -26.2310
            54  O6a O    11.1076  -24.9886
            55  O1a O    10.3846  -23.7562
            56  O1a O     8.9501  -22.9411
            57  O1a O     7.5270  -23.7759
BOND        62
            1    18  22 1 #Up
            2    19  23 1 #Up
            3    20  24 1
            4    20  25 1
            5    21  26 1 #Down
            6    23  27 2
            7    24  28 1
            8    24  29 1 #Down
            9    25  30 1
            10   28  31 1
            11   28  32 1 #Up
            12   30  33 1 #Up
            13   31  34 1 #Down
            14    7   9 2
            15    8  11 1
            16   19  21 1
            17   30  31 1
            18    7  35 1
            19    1   2 2
            20    1   3 1
            21    1   4 1
            22    2   5 1
            23    2   6 1
            24    3   7 1
            25   35  36 2
            26   35  37 1
            27   36  38 1
            28   37  39 2
            29   38  40 2
            30   40  41 1
            31   39  40 1
            32   33  42 1
            33    4   8 2
            34   33  43 2
            35    5   9 1
            36   23  44 1
            37    5  10 2
            38   38  45 1
            39   46  41 1 #Up
            40    6  11 2
            41    6  12 1
            42    8  13 1
            43   14  13 1 #Up
            44   14  15 1
            45   46  47 1
            46   47  48 1
            47   48  49 1
            48   49  50 1
            49   50  51 1
            50   51  46 1
            51   14  16 1
            52   48  52 1 #Up
            53   15  17 1 #Down
            54   52  53 1
            55   15  18 1
            56   52  54 2
            57   16  19 1
            58   49  55 1 #Down
            59   20  17 1 #Up
            60   50  56 1 #Up
            61   18  21 1
            62   51  57 1 #Down
///
ENTRY       C04901                      Compound
NAME        alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-
            galactosaminyl-R
FORMULA     C25H41N2O19R
REMARK      Same as: G00026
REACTION    R04590
ENZYME      2.4.99.4
DBLINKS     PubChem: 7451
            ChEBI: 16565
ATOM        47
            1   O2a O    27.3386  -21.6303
            2   C1y C    27.3386  -20.2721
            3   C1y C    28.5096  -19.5696
            4   C1y C    26.1210  -19.5696
            5   C1y C    28.5096  -18.2113
            6   O1a O    29.7273  -20.2721
            7   C1y C    26.1210  -18.2113
            8   O1a O    25.1843  -20.4127
            9   O2a O    29.6805  -17.5088
            10  O2x O    27.3386  -17.5088
            11  C1b C    24.9500  -17.5088
            12  C1y C    29.7273  -16.1506
            13  O1a O    24.9500  -16.1506
            14  C1y C    30.8982  -15.4481
            15  C1y C    28.5096  -15.4481
            16  C1y C    30.8982  -14.0899
            17  N1b N    32.1159  -16.2442
            18  C1y C    28.5096  -14.0899
            19  O1a O    27.3386  -16.1037
            20  O2x O    29.7273  -13.3874
            21  O2a O    32.0691  -13.3874
            22  C5a C    32.1159  -17.6025
            23  C1b C    27.3386  -13.3874
            24  R   R    33.6147  -14.1366
            25  O5a O    30.9450  -18.3051
            26  C1a C    33.2868  -18.3051
            27  O1a O    27.3386  -12.0291
            28  C1z C    25.8868  -22.7544
            29  O2x O    24.7159  -22.0519
            30  C1x C    25.8868  -24.1126
            31  C6a C    27.0576  -23.3633
            32  C1y C    23.4982  -22.7544
            33  C1y C    24.7159  -24.8151
            34  O6a O    28.2286  -22.6607
            35  O6a O    27.0576  -24.7683
            36  C1y C    23.4982  -24.1126
            37  O1a O    24.7159  -26.1734
            38  C1c C    22.2804  -22.0050
            39  C1c C    22.2804  -20.5999
            40  C1b C    21.0159  -19.8506
            41  O1a O    21.0159  -18.3987
            42  O1a O    21.0159  -22.7544
            43  O1a O    23.4982  -19.8506
            44  N1b N    22.2804  -24.8151
            45  C5a C    22.2804  -26.2670
            46  C1a C    21.0159  -26.9696
            47  O5a O    23.4982  -26.9696
BOND        49
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1
            10    7  11 1 #Up
            11   12   9 1 #Up
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 1
            22   18  23 1 #Up
            23   21  24 1
            24   22  25 2
            25   22  26 1
            26   23  27 1
            27    7  10 1
            28   18  20 1
            29   28  29 1
            30   28   1 1 #Down
            31   28  30 1
            32   28  31 1 #Up
            33   29  32 1
            34   30  33 1
            35   31  34 1
            36   31  35 2
            37   32  36 1
            38   33  37 1 #Down
            39   33  36 1
            40   32  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   38  42 1 #Down
            45   39  43 1 #Up
            46   36  44 1 #Up
            47   44  45 1
            48   45  46 1
            49   45  47 2
///
ENTRY       C04902                      Compound
NAME        beta-D-Galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-
            galactosaminyl-R
FORMULA     C22H37N2O16R
REMARK      Same as: G00025
REACTION    R04575 R04636
ENZYME      2.4.1.102       2.4.1.146
DBLINKS     PubChem: 7452
            ChEBI: 15876
ATOM        41
            1   O2a O    32.5507  -17.5164
            2   C1y C    36.9292  -20.1996
            3   C1y C    38.1102  -19.5085
            4   O2a O    36.9566  -21.9128
            5   C1y C    35.7651  -19.5085
            6   C1y C    38.1102  -18.1490
            7   N1b N    39.7107  -20.1414
            8   C1y C    35.7870  -22.5867
            9   C1y C    35.7651  -18.1490
            10  O1a O    34.5955  -20.1768
            11  O2x O    36.9292  -17.4805
            12  O2a O    39.3017  -17.3514
            13  C5a C    39.7107  -21.4840
            14  O2x O    34.6116  -21.9128
            15  C1y C    35.7870  -23.9462
            16  C1b C    34.5955  -17.4805
            17  R   R    40.4370  -18.1432
            18  O5a O    38.5535  -22.1580
            19  C1a C    40.8803  -22.1523
            20  C1y C    33.4419  -22.5867
            21  C1y C    34.6116  -24.6316
            22  O1a O    36.9566  -24.6078
            23  C1y C    33.4419  -23.9462
            24  C1b C    32.2848  -21.9128
            25  O1a O    34.6059  -25.9673
            26  O1a O    32.2790  -24.6078
            27  O1a O    32.2848  -20.5702
            28  O1a O    27.7623  -14.6883
            29  C1y C    28.4272  -19.2530
            30  C1y C    29.7806  -19.0522
            31  C1y C    27.6048  -18.1777
            32  C1y C    30.2876  -17.7909
            33  N1b N    30.4911  -19.8647
            34  C1y C    28.1119  -16.9163
            35  O1a O    26.2703  -18.3615
            36  O2x O    29.4412  -16.7302
            37  C5a C    29.9904  -21.1104
            38  C1b C    27.2760  -15.8597
            39  C1a C    28.6652  -21.3042
            40  O5a O    30.8263  -22.1668
            41  O1a O    27.9162  -20.5124
BOND        43
            1     9  16 1 #Up
            2    12  17 1
            3    13  18 2
            4    13  19 1
            5    14  20 1
            6    15  21 1
            7    15  22 1 #Down
            8    16   1 1
            9    20  23 1
            10   20  24 1 #Up
            11   21  25 1 #Up
            12   23  26 1 #Up
            13   24  27 1
            14    9  11 1
            15   21  23 1
            16    2   3 1
            17    2   4 1 #Up
            18    2   5 1
            19    3   6 1
            20    3   7 1 #Down
            21    8   4 1 #Up
            22    5   9 1
            23    5  10 1 #Up
            24    6  11 1
            25    6  12 1 #Down
            26    7  13 1
            27    8  14 1
            28   29  30 1
            29   29  31 1
            30   30  32 1
            31   30  33 1 #Down
            32   31  34 1
            33   31  35 1 #Down
            34   32  36 1
            35   32   1 1 #Up
            36   33  37 1
            37   34  38 1 #Up
            38   37  39 1
            39   37  40 2
            40   38  28 1
            41   34  36 1
            42    8  15 1
            43   29  41 1 #Up
///
ENTRY       C04903                      Compound
NAME        3-beta-D-Glucuronosyl-3-beta-D-galactosyl-4-beta-D-galactosyl-O-
            beta-D-xylosylprotein;
            beta-D-Glucuronyl-1,3-D-galactosylproteoglycan
FORMULA     C27H42N2O23R2
REMARK      Same as: G00157
REACTION    R04607 R07397
ENZYME      2.4.1.135       2.4.1.223
DBLINKS     PubChem: 7453
ATOM        54
            1   C1y C    23.2337   -8.6851
            2   C1y C    23.2337  -10.0361
            3   O2a O    24.4149   -8.0067
            4   O2x O    22.0826   -8.0067
            5   C1y C    22.0826  -10.6963
            6   O1a O    24.4149  -10.6963
            7   C1b C    25.6689   -8.7337
            8   C1x C    20.9013   -8.6851
            9   C1y C    20.9013  -10.0361
            10  O1a O    22.0826  -12.0412
            11  C1c C    26.9166   -8.0067
            12  O2a O    19.7504  -10.6963
            13  C5a C    28.1828   -8.7337
            14  N1b N    26.9166   -6.5649
            15  N1b N    29.4368   -8.0067
            16  O5a O    28.1828  -10.1875
            17  C5a C    28.1828   -5.8381
            18  R   R    30.6847   -8.7337
            19  O5a O    28.1828   -4.3902
            20  R   R    29.4368   -6.5649
            21  C1y C    18.5393  -11.3955
            22  O2x O    17.3223  -10.6929
            23  C1y C    16.1113  -11.3921
            24  C1y C    16.1113  -12.7905
            25  C1y C    17.3282  -13.4931
            26  C1y C    18.5393  -12.7939
            27  O2a O    17.3282  -14.8915
            28  C1y C    16.1172  -15.5907
            29  C1b C    14.9003  -10.6929
            30  O1a O    14.9003   -9.2946
            31  O2x O    14.8816  -14.8770
            32  C1y C    13.6706  -15.5759
            33  C1y C    13.6703  -16.9743
            34  C1y C    14.9057  -17.6881
            35  C1y C    16.1169  -16.9891
            36  C1b C    12.4595  -14.8767
            37  O1a O    12.4595  -13.4783
            38  O1a O    14.9003  -13.4897
            39  O1a O    12.4592  -17.6735
            40  O2a O    14.9057  -19.0865
            41  O1a O    19.7504  -13.4931
            42  O1a O    17.3279  -17.6883
            43  C1y C    13.6933  -19.7865
            44  O2x O    12.5110  -19.1041
            45  C1y C    11.2986  -19.8043
            46  C1y C    11.2988  -21.2043
            47  C1y C    12.4811  -21.8867
            48  C1y C    13.6935  -21.1865
            49  C6a C    10.0862  -19.1043
            50  O6a O    10.0862  -17.7043
            51  O6a O     8.8738  -19.8043
            52  O1a O    12.4811  -23.2867
            53  O1a O    10.0864  -21.9043
            54  O1a O    14.9059  -21.8865
BOND        57
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 1 #Down
            12   11  13 1
            13   11  14 1 #Down
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 2
            19   17  20 1
            20    8   9 1
            21   21  12 1 #Up
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   21  26 1
            28   25  27 1 #Up
            29   28  27 1 #Up
            30   23  29 1 #Up
            31   29  30 1
            32   28  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   28  35 1
            38   32  36 1 #Up
            39   36  37 1
            40   24  38 1 #Up
            41   33  39 1 #Up
            42   34  40 1 #Up
            43   26  41 1 #Down
            44   35  42 1 #Down
            45   43  40 1 #Up
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   43  48 1
            52   45  49 1 #Up
            53   49  50 1
            54   49  51 2
            55   47  52 1 #Up
            56   46  53 1 #Down
            57   48  54 1 #Down
///
ENTRY       C04904                      Compound
NAME        N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-
            L-lysyl-D-alanine
FORMULA     C37H61N7O21
MASS        939.3921
DBLINKS     PubChem: 7454
            NIKKAJI: J2.760.267C
ATOM        65
            1   C1y C    -0.9345    3.0448
            2   C1y C    -0.2862    2.6621
            3   O2a O    -2.0552    2.3000
            4   C1y C    -0.9345    3.8034
            5   C1y C     0.3724    3.0448
            6   O2a O    -0.2862    1.9103
            7   C1y C    -3.3690    1.9241
            8   O2x O    -0.2862    4.1793
            9   C1b C    -1.5828    4.1793
            10  C1y C     0.3724    3.8034
            11  N1b N     1.0345    2.8345
            12  C1c C    -0.9379    1.5379
            13  C1y C    -3.3690    1.1655
            14  O2x O    -4.0276    2.3000
            15  O1a O    -1.5828    4.9276
            16  O1a O     1.0207    4.1793
            17  C5a C     1.0345    2.0241
            18  C5a C    -0.9379    0.8517
            19  C1a C    -1.5724    1.7276
            20  C1y C    -4.0276    0.7828
            21  N1b N    -2.7483    0.7069
            22  C1y C    -4.6759    1.9241
            23  C1a C     1.7000    1.6724
            24  O5a O     0.4000    1.6690
            25  N1b N    -0.3448    0.4069
            26  O5a O    -1.6069    0.3966
            27  C1y C    -4.6759    1.1655
            28  O1a O    -4.0276    0.0310
            29  C5a C    -2.7483   -0.0690
            30  C1b C    -5.3241    2.3000
            31  C1c C    -0.3414   -0.3690
            32  O1a O    -5.3276    0.7931
            33  C1a C    -3.3138   -0.4931
            34  O5a O    -2.0655   -0.3793
            35  O1a O    -5.3241    3.0483
            36  C5a C     0.3793   -0.6138
            37  C1a C    -0.9724   -0.7931
            38  N1b N     0.7655    0.1931
            39  O5a O     0.3793   -1.3621
            40  C1c C     1.7931   -0.1000
            41  C1b C     2.2276   -0.7069
            42  C6a C     2.0241    0.6034
            43  C1b C     1.9931   -1.4138
            44  O6a O     2.7621    0.6207
            45  O6a O     1.5759    1.2034
            46  C5a C     2.5862   -1.8690
            47  N1b N     2.3552   -2.6241
            48  O5a O     3.2862   -1.5931
            49  C1c C     2.4483   -3.3793
            50  C1b C     1.8345   -3.8034
            51  C5a C     3.1552   -3.6276
            52  C1b C     1.1276   -3.5448
            53  N1b N     3.7690   -3.1931
            54  O5a O     3.1552   -4.3655
            55  C1b C     0.6483   -4.1241
            56  C1c C     4.8966   -2.7103
            57  C1c C    -0.0414   -3.8724
            58  C6a C     5.5069   -3.1655
            59  C1a C     4.9103   -1.9207
            60  C6a C    -0.2379   -3.1483
            61  N1a N    -0.5207   -4.4414
            62  O6a O     5.5138   -3.9000
            63  O6a O     6.1241   -2.7414
            64  O6a O     0.2931   -2.6207
            65  O6a O    -0.9621   -2.9586
BOND        66
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1 #Down
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 1 #Down
            21   14  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   18  26 2
            26   20  27 1
            27   20  28 1 #Up
            28   21  29 1
            29   22  30 1 #Up
            30   31  25 1 #Down
            31   27  32 1 #Down
            32   29  33 1
            33   29  34 2
            34   30  35 1
            35   31  36 1
            36   31  37 1
            37   36  38 1
            38   36  39 2
            39   40  38 1 #Up
            40   40  41 1
            41   40  42 1
            42   41  43 1
            43   42  44 1
            44   42  45 2
            45   43  46 1
            46   46  47 1
            47   46  48 2
            48   49  47 1 #Down
            49   49  50 1
            50   49  51 1
            51   50  52 1
            52   51  53 1
            53   51  54 2
            54   52  55 1
            55   56  53 1 #Down
            56   55  57 1
            57   56  58 1
            58   56  59 1
            59   57  60 1
            60   57  61 1
            61   58  62 1
            62   58  63 2
            63   60  64 1
            64   60  65 2
            65    8  10 1
            66   22  27 1
///
ENTRY       C04905                      Compound
NAME        1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-
            methylpyridinium bromide
FORMULA     C14H19N4O. Br
MASS        338.0742
REACTION    R04641
ENZYME      3.5.4.20
DBLINKS     PubChem: 7455
            ChEBI: 15797
            NIKKAJI: J2.760.276B
ATOM        20
            1   N5y N    22.2017  -15.5208 #+
            2   C8y C    23.4219  -14.8084
            3   C1b C    22.1783  -16.9106
            4   C8x C    20.9930  -14.8084
            5   C8y C    23.4219  -13.4070
            6   C1a C    24.6190  -15.4974
            7   C8y C    20.9579  -17.5821
            8   C8x C    20.9930  -13.4070
            9   C8x C    22.2017  -12.7063
            10  C1b C    24.6190  -12.7063
            11  C8y C    20.9346  -18.9776
            12  C8x C    19.7550  -16.8521
            13  C1b C    25.8219  -13.4012
            14  N5x N    19.6965  -19.6491
            15  N1a N    22.1257  -19.6900
            16  N5x N    18.4995  -17.4653
            17  C8y C    18.4995  -18.9192
            18  C1a C    17.2793  -19.5791
            19  O1a O    27.0320  -12.7031
            20  X   Br   25.0103  -18.5280 #-
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   12  16 2
            16   14  17 2
            17   17  18 1
            18    8   9 2
            19   16  17 1
            20   13  19 1
///
ENTRY       C04906                      Compound
NAME        N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-
            alpha-D-mannosyl-R;
            2,6-Bis(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R
FORMULA     C22H37N2O16R
REACTION    R04642
ENZYME      2.4.1.201
DBLINKS     PubChem: 7456
            ChEBI: 32601
ATOM        41
            1   C1y C    12.1021   -5.2558
            2   C1y C    12.8257   -4.8463
            3   O2x O    12.1048   -6.0893
            4   C1y C    13.5450   -5.2658
            5   C1y C    12.8150   -6.4996
            6   C1y C    13.5351   -6.0879
            7   O1a O    14.2560   -4.8593
            8   O1a O    14.2419   -6.5066
            9   C1b C    12.8076   -7.3196
            10  O1a O    13.5174   -7.7305
            11  N1b N    12.8271   -4.0184
            12  C5a C    13.5428   -3.5989
            13  C1a C    13.5369   -2.7688
            14  O5a O    14.2607   -4.0072
            15  O2a O    11.3836   -4.8412
            16  C1y C    10.6763   -4.4397
            17  C1y C     9.9552   -4.8592
            18  C1y C    10.6763   -3.6102
            19  C1y C     9.2444   -4.4397
            20  O1a O     9.9559   -5.6741
            21  O2x O     9.9552   -3.2003
            22  O2a O    11.3829   -3.1969
            23  C1y C     9.2444   -3.6102
            24  O1a O     8.5344   -4.8454
            25  C1b C     8.5344   -3.2003
            26  O2a O     7.8236   -3.6102
            27  C1y C     7.1128   -4.0228
            28  C1y C     7.1128   -4.8523
            29  O2x O     6.3917   -3.6171
            30  C1y C     6.3917   -5.2802
            31  C1y C     5.6809   -4.0228
            32  C1y C     5.6809   -4.8523
            33  O1a O     6.3917   -6.0951
            34  C1b C     4.9742   -3.6171
            35  O1a O     4.9708   -5.2622
            36  R   R    12.0950   -3.6079
            37  N1b N     7.8336   -5.2670
            38  C5a C     7.8292   -6.1000
            39  O5a O     7.1038   -6.5085
            40  C1a C     8.5459   -6.5162
            41  O1a O     4.2651   -4.0256
BOND        43
            1     3   5 1
            2    12  13 1
            3     4   6 1
            4    12  14 2
            5     4   7 1 #Up
            6     1  15 1 #Up
            7     6   8 1 #Down
            8     5   6 1
            9     5   9 1 #Up
            10   16  15 1 #Up
            11   16  17 1
            12   16  18 1
            13   17  19 1
            14   17  20 1 #Up
            15   18  21 1
            16   18  22 1 #Down
            17   19  23 1
            18   19  24 1 #Down
            19   23  25 1 #Up
            20   25  26 1
            21   27  26 1 #Up
            22   27  28 1
            23   27  29 1
            24   28  30 1
            25   29  31 1
            26   30  32 1
            27   30  33 1 #Up
            28   31  34 1 #Up
            29   32  35 1 #Down
            30   21  23 1
            31   31  32 1
            32    1   2 1
            33   22  36 1
            34    9  10 1
            35   28  37 1 #Down
            36    1   3 1
            37   37  38 1
            38    2  11 1 #Down
            39   38  39 2
            40    2   4 1
            41   38  40 1
            42   11  12 1
            43   34  41 1
///
ENTRY       C04907                      Compound
NAME        alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-D-
            glucosaminyl-glycoprotein
FORMULA     C25H41N2O19R
REACTION    R04596
ENZYME      2.4.99.6
DBLINKS     PubChem: 7457
ATOM        47
            1   O2a O    17.9200  -20.1600
            2   C1y C    17.9200  -18.8533
            3   C1y C    19.1333  -18.1533
            4   C1y C    16.7067  -18.1533
            5   C1y C    19.1333  -16.7533
            6   O1a O    20.3467  -18.8067
            7   C1y C    16.7067  -16.7533
            8   O1a O    15.6800  -18.9933
            9   O2a O    20.3467  -16.0533
            10  O2x O    17.9200  -16.0533
            11  C1b C    15.5400  -16.0533
            12  C1y C    21.5133  -15.3533
            13  C1y C    21.5133  -13.9533
            14  C1y C    22.7267  -16.0533
            15  O2x O    22.7267  -13.2533
            16  C1b C    20.3467  -13.2533
            17  C1y C    23.9400  -15.3533
            18  O1a O    22.7267  -17.4533
            19  C1y C    23.9400  -13.9533
            20  N1b N    25.0600  -16.1467
            21  O2a O    25.1533  -13.2533
            22  C5a C    25.0600  -17.5467
            23  C1a C    26.2733  -18.2467
            24  O5a O    23.8467  -18.2467
            25  O1a O    19.1333  -13.9533
            26  O1a O    14.3267  -16.7533
            27  R   R    26.5533  -13.2533
            28  C1z C    16.4733  -21.2800
            29  O2x O    15.3067  -20.5800
            30  C1x C    16.4733  -22.6333
            31  C6a C    17.6400  -21.8867
            32  C1y C    14.0933  -21.2800
            33  C1y C    15.3067  -23.3333
            34  O6a O    18.8067  -21.1867
            35  O6a O    17.6400  -23.2867
            36  C1y C    14.0933  -22.6333
            37  O1a O    15.3067  -24.6867
            38  C1c C    12.8800  -20.5333
            39  C1c C    12.8800  -19.1333
            40  C1b C    11.6200  -18.3867
            41  O1a O    11.6200  -16.9400
            42  O1a O    11.6200  -21.2800
            43  O1a O    14.0933  -18.3400
            44  N1b N    12.8800  -23.3333
            45  C5a C    12.8800  -24.7800
            46  C1a C    11.6200  -25.4800
            47  O5a O    14.0933  -25.4800
BOND        49
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1
            10    7  11 1 #Up
            11   12   9 1 #Down
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Up
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   17  20 1 #Down
            20   19  21 1 #Up
            21    7  10 1
            22   17  19 1
            23   20  22 1
            24   22  23 1
            25   22  24 2
            26   16  25 1
            27   11  26 1
            28   21  27 1
            29   28  29 1
            30   28   1 1 #Down
            31   28  30 1
            32   28  31 1 #Up
            33   29  32 1
            34   30  33 1
            35   31  34 1
            36   31  35 2
            37   32  36 1
            38   33  37 1 #Down
            39   33  36 1
            40   32  38 1
            41   38  39 1
            42   39  40 1
            43   40  41 1
            44   38  42 1 #Down
            45   39  43 1 #Up
            46   36  44 1 #Up
            47   44  45 1
            48   45  46 1
            49   45  47 2
///
ENTRY       C04908                      Compound
NAME        1-(4-Hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-
            methylpyridinium bromide
FORMULA     C14H18N3O2. Br
MASS        339.0582
REACTION    R04641
ENZYME      3.5.4.20
DBLINKS     PubChem: 7458
            ChEBI: 16986
            NIKKAJI: J2.760.289D
ATOM        20
            1   N5y N    22.1787  -15.5202 #+
            2   C8y C    23.3995  -14.8134
            3   C1b C    22.1554  -16.9104
            4   C8x C    20.9756  -14.8134
            5   C8y C    23.3995  -13.4058
            6   C1a C    24.5969  -15.5026
            7   C8y C    20.9405  -17.5820
            8   C8x C    20.9756  -13.4058
            9   C8x C    22.1787  -12.7166
            10  C1b C    24.5969  -12.7049
            11  C8y C    20.9112  -18.9839
            12  C8x C    19.7372  -16.8520
            13  C1b C    25.8060  -13.3999
            14  N5x N    19.6730  -19.6497
            15  O1a O    22.1086  -19.6965
            16  N5x N    18.4814  -17.4711
            17  C8y C    18.4756  -18.9197
            18  C1a C    17.2549  -19.5855
            19  O1a O    27.0149  -12.6988
            20  X   Br   24.6027  -18.3531 #-
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   12  16 2
            16   14  17 2
            17   17  18 1
            18    8   9 2
            19   16  17 1
            20   13  19 1
///
ENTRY       C04909                      Compound
NAME        alpha-D-Glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O-
            alkyl-2-O-acylglycerol
FORMULA     C22H36O19R2
REMARK
REACTION    R04643
ENZYME      2.8.2.19
DBLINKS     PubChem: 7459
ATOM        43
            1   C1y C    -0.1517   -0.0483
            2   O2x O    -0.8517    0.3517
            3   O2a O     0.5345    0.3517
            4   C1y C    -0.1517   -0.8483
            5   C1y C    -1.5379   -0.0483
            6   C1b C     1.2207    0.7448
            7   C1y C    -0.8517   -1.2586
            8   O1a O     0.9138   -1.2690
            9   C1b C    -2.2241    0.3517
            10  C1y C    -1.5379   -0.8483
            11  C1y C     1.9069    0.3517
            12  O1a O    -0.8552   -2.0483
            13  O2a O    -2.9103   -0.0483
            14  O1a O    -2.4414   -1.0483
            15  O2x O     2.5931    0.7448
            16  C1y C     1.9069   -0.4552
            17  C1y C    -3.5966   -0.4448
            18  C1y C     3.2931    0.3517
            19  C1y C     2.5931   -0.8586
            20  O1a O     0.9138   -0.6034
            21  O2x O    -4.2966   -0.0483
            22  C1y C    -3.5966   -1.2483
            23  C1y C     3.2931   -0.4552
            24  O2a O     3.9828    0.7448
            25  O1a O     2.5931   -1.6552
            26  C1y C    -4.9828   -0.4448
            27  C1y C    -4.2966   -1.6552
            28  O1a O    -2.6586   -1.8000
            29  O1a O     4.1759   -0.8724
            30  C1b C     3.2966    1.1414
            31  C1y C    -4.9828   -1.2483
            32  C1b C    -5.6724   -0.0483
            33  O1a O    -4.2966   -2.4103
            34  C1c C     3.2966    1.9379
            35  O1a O    -5.6724   -1.6414
            36  O1a O    -6.3552   -0.4448
            37  O7a O     3.9828    2.3345
            38  C1b C     2.6034    2.3345
            39  C7a C     4.6690    1.9379
            40  O2a O     2.6034    3.1310
            41  O6a O     5.3552    2.3345
            42  R   R     4.6655    1.1414
            43  R   R     3.5483    3.5828
BOND        45
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1 #Up
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1 #Down
            14   11  15 1
            15   11  16 1
            16   17  13 1 #Down
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Down
            24   19  25 1 #Up
            25   21  26 1
            26   22  27 1
            27   22  28 1 #Down
            28   23  29 1 #Down
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   27  33 1 #Up
            33   30  34 1
            34   31  35 1 #Down
            35   32  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 2
            41   39  42 1
            42   40  43 1
            43    7  10 1
            44   19  23 1
            45   27  31 1
///
ENTRY       C04910                      Compound
NAME        1,3-beta-D-Galactosyl-N-acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-
            1,4-D-glucosylceramide;
            Ceramidetetrasaccharide;
            Ceramidetetrahexoside;
            Paragloboside;
            Lc4Cer
FORMULA     C45H79N2O23R
REMARK      Same as: G00037
REACTION    R04610 R04644 R04645 R04646
ENZYME      2.4.1.86
DBLINKS     PubChem: 7460
ATOM        71
            1   C1c C    13.4360  -11.0574
            2   C1c C    14.1631  -11.4610
            3   N1b N    13.4291  -10.2296
            4   C1b C    12.7226  -11.4783
            5   C2b C    14.8758  -11.0436
            6   O1a O    14.1700  -12.2923
            7   C5a C    14.1349   -9.8087
            8   O2a O    12.0023  -11.0712
            9   C2b C    15.5961  -11.4472
            10  O5a O    14.1280   -8.9843
            11  R   R    14.8551  -10.2158
            12  C1b C    16.3129  -11.0298
            13  C1b C    17.0324  -11.4335
            14  C1b C    17.7492  -11.0160
            15  C1b C    18.4695  -11.4197
            16  C1b C    19.1855  -11.0022
            17  C1b C    19.9058  -11.4017
            18  C1b C    20.6226  -10.9809
            19  C1b C    21.3463  -11.3879
            20  C1b C    22.0590  -10.9671
            21  C1b C    22.7827  -11.3741
            22  C1b C    23.4961  -10.9533
            23  C1b C    24.2190  -11.3603
            24  C1a C    24.9324  -10.9395
            25  C1y C     7.0602  -16.3811
            26  C1y C     7.0602  -15.5605
            27  C1y C     6.3426  -16.7974
            28  N1b N     7.9286  -16.9557
            29  O2a O     7.7592  -15.1560
            30  O2x O     6.3426  -15.1560
            31  O2a O     6.3426  -17.6147
            32  C1y C     5.6393  -16.3811
            33  C5a C     7.9286  -17.7654
            34  C1y C     7.7668  -14.3430
            35  C1y C     5.6393  -15.5605
            36  C1y C     5.6393  -18.0191
            37  O1a O     4.9328  -16.7863
            38  C1a C     8.6387  -18.0889
            39  O5a O     7.2220  -18.1698
            40  C1y C     8.4810  -13.9191
            41  C1y C     7.0602  -13.9191
            42  C1b C     4.9328  -15.1560
            43  O2x O     4.9259  -17.6147
            44  C1y C     5.6393  -18.8432
            45  C1y C     8.4810  -13.0984
            46  O1a O     9.3453  -14.4936
            47  C1y C     7.0602  -13.0984
            48  O1a O     6.3536  -14.3319
            49  O1a O     4.9328  -14.3430
            50  C1y C     4.2227  -18.0191
            51  C1y C     4.9259  -19.2595
            52  O1a O     6.3426  -19.2484
            53  O2a O     9.1876  -12.6940
            54  O2x O     7.7668  -12.6940
            55  C1b C     6.3536  -12.6940
            56  C1y C     4.2227  -18.8432
            57  C1b C     3.5161  -17.6147
            58  O1a O     4.9259  -20.0767
            59  C1y C     9.8866  -12.2853
            60  O1a O     6.3536  -11.8809
            61  O1a O     3.5126  -19.2484
            62  O1a O     3.5161  -16.7974
            63  C1y C     9.8866  -11.4723
            64  C1y C    10.5857  -12.6940
            65  O2x O    10.5857  -11.0712
            66  C1b C     9.1876  -11.0712
            67  C1y C    11.2957  -12.2853
            68  O1a O    10.5932  -13.5112
            69  C1y C    11.2957  -11.4723
            70  O1a O     8.5612  -11.5898
            71  O1a O    12.0023  -12.6940
BOND        74
            1    23  24 1
            2     1   2 1
            3     1   3 1 #Down
            4     1   4 1
            5     2   5 1
            6     2   6 1 #Up
            7     3   7 1
            8     4   8 1
            9     5   9 2
            10    7  10 2
            11    7  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   25  26 1
            25   25  27 1
            26   25  28 1 #Down
            27   26  29 1 #Up
            28   26  30 1
            29   27  31 1 #Up
            30   27  32 1
            31   28  33 1
            32   34  29 1 #Up
            33   30  35 1
            34   36  31 1 #Up
            35   32  37 1 #Down
            36   33  38 1
            37   33  39 2
            38   34  40 1
            39   34  41 1
            40   35  42 1 #Up
            41   36  43 1
            42   36  44 1
            43   40  45 1
            44   40  46 1 #Down
            45   41  47 1
            46   41  48 1 #Up
            47   42  49 1
            48   43  50 1
            49   44  51 1
            50   44  52 1 #Down
            51   45  53 1 #Up
            52   45  54 1
            53   47  55 1 #Up
            54   50  56 1
            55   50  57 1 #Up
            56   51  58 1 #Up
            57   59  53 1 #Down
            58   55  60 1
            59   56  61 1 #Up
            60   57  62 1
            61   59  63 1
            62   59  64 1
            63   63  65 1
            64   63  66 1 #Up
            65   64  67 1
            66   64  68 1 #Up
            67   65  69 1
            68   66  70 1
            69   67  71 1 #Down
            70   69   8 1 #Up
            71   32  35 1
            72   47  54 1
            73   51  56 1
            74   67  69 1
///
ENTRY       C04911                      Compound
NAME        D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-
            galactosyl-D-glucosylceramide;
            GM1;
            GM1a;
            D-Galactosyl-1,3-beta-N-acetyl-D-galactosaminyl-(N-
            acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine;
            Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1-
            >1'Cer
FORMULA     C56H96N3O31R
REMARK      Same as: G00110
REACTION    R04631 R04633 R04647 R04648 R04649 R04650
PATHWAY     ko05110  Vibrio cholerae infection
ENZYME      2.4.1.62        2.4.99.4        2.4.99.8        2.4.99.9
            3.2.1.18        3.2.1.23
DBLINKS     PubChem: 7461
            ChEBI: 18216
ATOM        91
            1   C1z C    15.6187  -19.4461
            2   O2a O    13.1572  -17.0310
            3   O2x O    15.6187  -20.8395
            4   C1x C    16.7798  -18.7495
            5   C6a C    14.4112  -19.7713
            6   C1y C    13.1572  -15.7770
            7   C1y C    16.8264  -21.4896
            8   C1y C    17.9874  -19.4461
            9   C1y C    11.9960  -15.0803
            10  C1y C    14.3646  -15.0803
            11  C1y C    17.9874  -20.7930
            12  C1c C    16.8264  -22.8829
            13  O1a O    19.1486  -18.7495
            14  C1y C    11.9960  -13.6869
            15  O2a O    10.7886  -15.7306
            16  C1y C    14.3646  -13.6869
            17  O1a O    15.5259  -15.7770
            18  N1b N    19.1486  -21.4896
            19  C1c C    15.6651  -23.5333
            20  O1a O    18.0338  -23.5333
            21  O2x O    13.1572  -13.0368
            22  C1b C    10.7886  -13.0368
            23  C1y C     9.5810  -16.4736
            24  O2a O    15.5259  -13.0368
            25  C5a C    20.3561  -20.7930
            26  O1a O    14.5040  -22.8829
            27  C1b C    15.6651  -24.8801
            28  C1y C     9.5810  -17.8669
            29  O2x O     8.3734  -15.7770
            30  C1y C    16.6870  -12.3401
            31  O5a O    20.3561  -19.3996
            32  C1a C    21.5172  -21.4433
            33  O1a O    14.5040  -25.5768
            34  C1y C     8.3734  -18.5636
            35  N1b N    10.7886  -18.5636
            36  C1y C     7.1658  -16.4736
            37  C1y C    16.6870  -10.9932
            38  C1y C    17.8946  -13.0368
            39  C1y C     7.1658  -17.8669
            40  O2a O     8.3734  -19.9106
            41  C5a C    10.7886  -19.9570
            42  C1b C     5.9583  -15.8234
            43  O2x O    17.8946  -10.2965
            44  C1b C    15.5259  -10.2965
            45  C1y C    19.0557  -12.3401
            46  O1a O    17.8481  -14.3836
            47  O1a O     5.9583  -18.5636
            48  C1a C    11.9960  -20.6537
            49  O5a O     9.5810  -20.6537
            50  C1y C    19.0557  -10.9932
            51  O1a O    20.2632  -13.0368
            52  O2a O    20.2632  -10.2965
            53  C1b C    21.4708  -10.9932
            54  C1c C    22.6319  -10.2500
            55  C1c C    23.8394  -10.9467
            56  N1b N    22.6319   -8.9032
            57  C2b C    25.0471  -10.2500
            58  O1a O    23.8859  -12.3865
            59  C5a C    23.7930   -8.1601
            60  C2b C    26.2545  -10.9467
            61  O5a O    23.7930   -6.8132
            62  R   R    25.0005   -8.8568
            63  C1b C    27.4621  -10.2035
            64  C1b C    28.6697  -10.9002
            65  C1b C    29.8772  -10.2035
            66  C1b C    31.0849  -10.8539
            67  C1b C    32.2925  -10.1573
            68  C1b C    33.5000  -10.8539
            69  C1b C    34.7075  -10.1573
            70  C1b C    35.9151  -10.8073
            71  C1b C    37.1227  -10.1107
            72  C1b C    38.3302  -10.8073
            73  C1b C    39.5378  -10.1107
            74  C1b C    40.7453  -10.7610
            75  C1a C    41.9528  -10.0643
            76  O6a O    13.4359  -18.7959
            77  O6a O    14.0397  -21.1181
            78  O1a O    14.3076  -10.9727
            79  O1a O     9.6031  -13.7688
            80  O1a O     4.7727  -16.5555
            81  C1y C     7.1570  -20.6128
            82  O2x O     5.9529  -19.9176
            83  C1y C     4.7406  -20.6175
            84  C1y C     4.7406  -22.0173
            85  C1y C     5.9447  -22.7125
            86  C1y C     7.1570  -22.0126
            87  C1b C     3.5270  -19.9169
            88  O1a O     3.5222  -22.7208
            89  O1a O     5.9447  -24.1225
            90  O1a O     8.3774  -22.7172
            91  O1a O     2.3086  -20.6203
BOND        95
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   27  33 1
            33   28  34 1
            34   28  35 1 #Down
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   36  42 1 #Up
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1 #Up
            47   41  48 1
            48   41  49 2
            49   43  50 1
            50   45  51 1 #Down
            51   50  52 1 #Up
            52    8  11 1
            53   16  21 1
            54   36  39 1
            55   45  50 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   54  56 1 #Down
            60   55  57 1
            61   55  58 1 #Up
            62   56  59 1
            63   57  60 2
            64   59  61 2
            65   59  62 1
            66   60  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  76 1
            80    5  77 2
            81   44  78 1
            82   22  79 1
            83   42  80 1
            84   81  40 1 #Up
            85   81  82 1
            86   82  83 1
            87   83  84 1
            88   84  85 1
            89   85  86 1
            90   81  86 1
            91   83  87 1 #Up
            92   84  88 1 #Up
            93   85  89 1 #Up
            94   86  90 1 #Down
            95   87  91 1
///
ENTRY       C04913                      Compound
NAME        N-Acetyl-beta-D-galactosaminyl-1,4-beta-D-glucuronyl-N-acetyl-1,3-
            beta-D-galactosaminylproteoglycan
FORMULA     C49H76N4O39R2
REACTION    R04603
ENZYME      2.4.1.175
DBLINKS     PubChem: 7462
ATOM        94
            1   C1y C    29.1936   -7.4992
            2   C1y C    29.1936   -8.8509
            3   O2a O    30.3755   -6.8204
            4   O2x O    28.0420   -6.8204
            5   C1y C    28.0420   -9.5113
            6   O1a O    30.3755   -9.5113
            7   C1b C    31.6301   -7.5479
            8   C1x C    26.8601   -7.4992
            9   C1y C    26.8601   -8.8509
            10  O1a O    28.0420  -10.8569
            11  C1c C    32.8785   -6.8204
            12  O2a O    25.7086   -9.5113
            13  C5a C    34.1452   -7.5479
            14  N1b N    32.8785   -5.3780
            15  N1b N    35.3998   -6.8204
            16  O5a O    34.1452   -9.0024
            17  C5a C    34.1452   -4.6507
            18  R   R    36.6484   -7.5479
            19  O5a O    34.1452   -3.2022
            20  R   R    35.3998   -5.3780
            21  C1y C    24.4970  -10.2109
            22  O2x O    23.2793   -9.5079
            23  C1y C    22.0678  -10.2075
            24  C1y C    22.0678  -11.6065
            25  C1y C    23.2852  -12.3096
            26  C1y C    24.4970  -11.6099
            27  O2a O    23.2852  -13.7087
            28  C1y C    22.0737  -14.4082
            29  C1b C    20.8561   -9.5079
            30  O1a O    20.8561   -8.1090
            31  O2x O    20.8374  -13.6942
            32  C1y C    19.6258  -14.3934
            33  C1y C    19.6255  -15.7925
            34  C1y C    20.8615  -16.5066
            35  C1y C    22.0734  -15.8073
            36  C1b C    18.4141  -13.6939
            37  O1a O    18.4141  -12.2947
            38  O1a O    20.8561  -12.3062
            39  O1a O    18.4138  -16.4920
            40  O2a O    20.8615  -17.9057
            41  O1a O    25.7086  -12.3096
            42  O1a O    23.2849  -16.5068
            43  C1y C    19.6485  -18.6060
            44  O2x O    18.4656  -17.9233
            45  C1y C    17.2526  -18.6238
            46  C1y C    17.2528  -20.0245
            47  C1y C    18.4357  -20.7073
            48  C1y C    19.6487  -20.0067
            49  C6a C    16.0397  -17.9235
            50  O6a O    16.0397  -16.5229
            51  O6a O    14.8267  -18.6238
            52  O1a O    18.4357  -22.1080
            53  O2a O    16.0399  -20.7250
            54  O1a O    20.8617  -20.7071
            55  C1y C    14.8280  -21.4247
            56  O2x O    13.6155  -20.7247
            57  C1y C    12.4035  -21.4244
            58  C1y C    12.4035  -22.8239
            59  C1y C    13.6159  -23.5239
            60  C1y C    14.8280  -22.8242
            61  C1b C    11.1915  -20.7247
            62  O1a O    11.1915  -19.3252
            63  N1b N    16.0399  -23.5239
            64  C5a C    16.0399  -24.9234
            65  O5a O    14.8280  -25.6231
            66  C1a C    17.2519  -25.6231
            67  O1a O    11.1915  -23.5236
            68  O2a O    13.6159  -24.9234
            69  C1y C    12.4040  -25.6231
            70  O2x O    11.1728  -24.9124
            71  C1y C     9.9608  -25.6121
            72  C1y C     9.9609  -27.0116
            73  C1y C    11.1920  -27.7224
            74  C1y C    12.4040  -27.0226
            75  C6a C     8.7488  -24.9124
            76  O6a O     8.7488  -23.5129
            77  O6a O     7.5369  -25.6121
            78  O2a O     8.7489  -27.7114
            79  O1a O    13.6159  -27.7224
            80  O1a O    11.1920  -29.1218
            81  C1y C     7.5365  -28.4114
            82  O2x O     6.3454  -27.7237
            83  C1y C     5.1330  -28.4236
            84  C1y C     5.1329  -29.8236
            85  C1y C     6.3239  -30.5114
            86  C1y C     7.5364  -29.8114
            87  C1b C     3.9205  -27.7236
            88  O1a O     3.9205  -26.3236
            89  O1a O     3.9205  -30.5236
            90  O1a O     6.3239  -31.9114
            91  N1b N     8.7488  -30.5114
            92  C5a C     8.7488  -31.9114
            93  O5a O     7.5364  -32.6114
            94  C1a C     9.9613  -32.6114
BOND        100
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 1 #Down
            12   11  13 1
            13   11  14 1 #Down
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 2
            19   17  20 1
            20    8   9 1
            21   21  12 1 #Up
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   21  26 1
            28   25  27 1 #Up
            29   28  27 1 #Up
            30   23  29 1 #Up
            31   29  30 1
            32   28  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   28  35 1
            38   32  36 1 #Up
            39   36  37 1
            40   24  38 1 #Up
            41   33  39 1 #Up
            42   34  40 1 #Up
            43   26  41 1 #Down
            44   35  42 1 #Down
            45   43  40 1 #Up
            46   43  44 1
            47   44  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   43  48 1
            52   45  49 1 #Up
            53   49  50 1
            54   49  51 2
            55   47  52 1 #Up
            56   46  53 1 #Down
            57   48  54 1 #Down
            58   55  53 1 #Up
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  59 1
            63   59  60 1
            64   55  60 1
            65   57  61 1 #Up
            66   61  62 1
            67   60  63 1 #Down
            68   63  64 1
            69   64  65 2
            70   64  66 1
            71   58  67 1 #Up
            72   59  68 1 #Up
            73   69  68 1 #Up
            74   69  70 1
            75   70  71 1
            76   71  72 1
            77   72  73 1
            78   73  74 1
            79   69  74 1
            80   71  75 1 #Up
            81   75  76 1
            82   75  77 2
            83   72  78 1 #Down
            84   74  79 1 #Down
            85   73  80 1 #Up
            86   81  78 1 #Up
            87   81  82 1
            88   82  83 1
            89   83  84 1
            90   84  85 1
            91   85  86 1
            92   81  86 1
            93   83  87 1 #Up
            94   87  88 1
            95   84  89 1 #Up
            96   85  90 1 #Up
            97   86  91 1 #Down
            98   91  92 1
            99   92  93 2
            100  92  94 1
///
ENTRY       C04914                      Compound
NAME        alpha-D-Mannosyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2-alpha-D-
            mannosyl-1,3)-beta-D-mannosyl-R
FORMULA     C26H44NO21R
REACTION    R04653
ENZYME      2.4.1.143
DBLINKS     PubChem: 7463
            ChEBI: 22407
ATOM        49
            1   C1y C    -0.0724   -0.6345
            2   C1y C     0.6414   -1.0517
            3   O2a O    -0.0655    0.1897
            4   O2x O    -0.7862   -1.0379
            5   O2a O     1.3586   -0.6414
            6   C1y C     0.6345   -1.8759
            7   C1y C    -0.0621    1.0138
            8   C1y C    -0.7931   -1.8655
            9   C1y C     2.0621   -1.0690
            10  C1y C    -0.0828   -2.2828
            11  O1a O     1.3483   -2.2897
            12  C1y C    -0.7793    1.4241
            13  C1y C     0.6483    1.4241
            14  C1b C    -1.5103   -2.2724
            15  C1y C     2.7862   -0.6724
            16  O2x O     2.0414   -1.8931
            17  O1a O    -0.0897   -3.1069
            18  C1y C    -0.7793    2.2483
            19  O1a O    -1.4931    1.0103
            20  C1y C     0.6483    2.2483
            21  O1a O     1.3655    1.0138
            22  O1a O    -1.5172   -3.0966
            23  C1y C     3.4897   -1.1000
            24  N1b N     2.8034    0.1517
            25  C1y C     2.7483   -2.3241
            26  O2x O    -0.0621    2.6621
            27  C1b C    -1.4931    2.6621
            28  O2a O     1.3655    2.6621
            29  C1y C     3.4724   -1.9276
            30  O1a O     4.2138   -0.7034
            31  C5a C     3.5276    0.5483
            32  C1b C     2.7276   -3.1483
            33  O2a O    -2.2069    2.2552
            34  R   R     2.0793    2.2483
            35  O1a O     4.1759   -2.3552
            36  C1a C     4.2310    0.1207
            37  O5a O     3.5448    1.3724
            38  O1a O     3.4345   -3.5759
            39  C1y C    -2.9207    1.8414
            40  O2x O    -3.6345    2.2552
            41  C1y C    -2.9207    1.0172
            42  C1y C    -4.3483    1.8414
            43  C1y C    -3.6345    0.6034
            44  O1a O    -2.2069    0.6034
            45  C1y C    -4.3483    1.0172
            46  C1b C    -5.0621    2.2552
            47  O1a O    -3.6310   -0.2207
            48  O1a O    -5.0621    0.6034
            49  O1a O    -5.7793    1.8414
BOND        52
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     9   5 1 #Up
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   10  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   15  23 1
            23   15  24 1 #Down
            24   16  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1 #Up
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1
            31   25  32 1 #Up
            32   27  33 1
            33   28  34 1
            34   29  35 1 #Down
            35   31  36 1
            36   31  37 2
            37   32  38 1
            38   39  33 1 #Down
            39   39  40 1
            40   39  41 1
            41   40  42 1
            42   41  43 1
            43   41  44 1 #Up
            44   42  45 1
            45   42  46 1 #Up
            46   43  47 1 #Up
            47   45  48 1 #Down
            48   46  49 1
            49    8  10 1
            50   20  26 1
            51   25  29 1
            52   43  45 1
///
ENTRY       C04916                      Compound
NAME        N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-
            ribosyl)-4-imidazolecarboxamide;
            5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-
            phosphoribosyl)imidazole-4-carboxamide;
            Phosphoribulosyl-formimino-AICAR-phosphate
FORMULA     C15H25N5O15P2
MASS        577.0822
REACTION    R04558 R04640
PATHWAY     ko00340  Histidine metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.2.-         4.1.3.-         5.3.1.16
DBLINKS     PubChem: 7464
            ChEBI: 27735
            3DMET: B01804
            NIKKAJI: J2.760.456K
ATOM        37
            1   N4y N    15.8072  -11.7857
            2   C1y C    15.2441  -12.5102
            3   C8y C    16.6332  -11.7857
            4   C8x C    15.5622  -11.0017
            5   O2x O    14.5754  -12.0306
            6   C1y C    14.9880  -13.2941
            7   C8y C    16.8850  -11.0017
            8   N2b N    17.1163  -12.4509
            9   N5x N    16.2206  -10.5221
            10  C1y C    13.9137  -12.5102
            11  C1y C    14.1621  -13.2941
            12  O1a O    15.4711  -13.9594
            13  C5a C    17.6655  -10.7464
            14  C2b C    17.9353  -12.4474
            15  C1b C    13.1366  -12.2548
            16  O1a O    13.6790  -13.9559
            17  N1a N    18.2783  -11.2922
            18  O5a O    17.8339   -9.9376
            19  N1b N    18.4012  -13.2624
            20  O2b O    12.9690  -11.4496
            21  C1b C    17.9878  -13.9732
            22  P1b P    12.1464  -11.4461
            23  C5a C    18.3901  -14.6874
            24  O1c O    11.3273  -11.4461
            25  O1c O    12.1464  -10.6270
            26  O1c O    12.1430  -12.2686
            27  C1c C    17.9809  -15.3905
            28  O5a O    19.2126  -14.6908
            29  C1c C    18.3866  -16.1047
            30  O1a O    17.1583  -15.3871
            31  C1b C    17.9740  -16.8155
            32  O1a O    19.2057  -16.1082
            33  O2b O    18.3797  -17.5255
            34  P1b P    19.1954  -17.5221
            35  O1c O    20.0180  -17.5221
            36  O1c O    19.1954  -16.7030
            37  O1c O    19.1954  -18.3447
BOND        38
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   23  28 2
            28   27  29 1
            29   27  30 1 #Up
            30   29  31 1
            31   29  32 1 #Down
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 1
            36   34  37 2
            37    7   9 1
            38   10  11 1
///
ENTRY       C04917                      Compound
NAME        N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)-
            N-acetyl-D-galactosaminyl-R
FORMULA     C24H40N3O16R
REMARK      Same as: G00029
REACTION    R03514
ENZYME      2.4.1.148
DBLINKS     PubChem: 7465
            ChEBI: 16478
ATOM        44
            1   C1y C    28.6151  -18.6171
            2   C1y C    29.7722  -17.9393
            3   O2a O    29.4975  -20.6625
            4   C1y C    27.4756  -17.9393
            5   C1y C    29.7722  -16.6126
            6   N1b N    30.9819  -19.2306
            7   C1y C    29.0884  -22.9007
            8   C1y C    27.4756  -16.6126
            9   O1a O    26.3360  -18.5938
            10  O2x O    28.6151  -15.9524
            11  O2a O    30.9118  -15.9464
            12  C5a C    32.5597  -19.6982
            13  C1y C    29.0884  -24.2388
            14  O2x O    27.9372  -22.2462
            15  C1b C    26.3418  -15.9524
            16  R   R    32.0572  -16.5952
            17  C1a C    32.5714  -21.0248
            18  O5a O    33.6875  -19.0262
            19  C1y C    27.9372  -24.9110
            20  N1b N    30.5377  -25.2323
            21  C1y C    26.7977  -22.9007
            22  O2a O    25.2199  -16.5074
            23  C1y C    26.7977  -24.2388
            24  O1a O    27.9372  -26.2257
            25  C5a C    31.9694  -26.1790
            26  C1b C    25.6522  -22.2462
            27  C1y C    24.0804  -17.1795
            28  O1a O    25.6522  -24.8933
            29  C1a C    31.9577  -27.4939
            30  O5a O    33.1206  -25.5245
            31  O1a O    24.4952  -22.8948
            32  C1y C    24.0804  -18.5061
            33  O2x O    22.9349  -16.5133
            34  C1y C    22.9349  -19.1840
            35  N1b N    25.3717  -19.5053
            36  C1y C    21.7895  -17.1795
            37  C1y C    21.7895  -18.5061
            38  O1a O    22.9290  -20.4930
            39  C5a C    25.3951  -20.7033
            40  C1b C    20.6499  -16.5133
            41  O1a O    20.6442  -19.1606
            42  C1a C    24.2731  -21.3578
            43  O5a O    26.6516  -21.0890
            44  O1a O    20.6499  -15.1984
BOND        46
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   15  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   20  25 1
            25   21  26 1 #Up
            26   27  22 1 #Up
            27   23  28 1 #Down
            28   25  29 1
            29   25  30 2
            30   26  31 1
            31   27  32 1
            32   27  33 1
            33   32  34 1
            34   32  35 1 #Down
            35   33  36 1
            36   34  37 1
            37   34  38 1 #Up
            38   35  39 1
            39   36  40 1 #Up
            40   37  41 1 #Down
            41   39  42 1
            42   39  43 2
            43   40  44 1
            44    8  10 1
            45   21  23 1
            46   36  37 1
///
ENTRY       C04919                      Compound
NAME        2,3,2'3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-
            glucosamine 1,4'-bisphosphate;
            2,3,2'3'-Tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-
            glucosamine 1,4'-bisphosphate;
            Lipid A disaccharide bisphosphate;
            Lipid IV(A)
FORMULA     C68H130N2O23P2
MASS        1404.854
REMARK
REACTION    R04657 R04658
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.7.1.130       2.-.-.-
DBLINKS     PubChem: 7466
            ChEBI: 29056
            LipidBank: CLS2002 CLS2005 CLS2008
            3DMET: B04973
            NIKKAJI: J2.754.274C
ATOM        95
            1   C1y C    22.4971  -12.1708
            2   C1y C    23.6660  -12.8678
            3   C1y C    22.4971  -10.8024
            4   C1y C    24.8591  -12.1708
            5   O7a O    23.6529  -14.2177
            6   C1b C    20.7527  -10.8269
            7   O2x O    23.6660  -10.1240
            8   C1y C    24.8591  -10.8024
            9   N1b N    26.0210  -12.8305
            10  C7a C    24.3501  -15.3806
            11  O2a O    18.4816  -11.5836
            12  O2b O    26.0210  -10.1182
            13  C5a C    27.2025  -12.1651
            14  C1b C    23.6903  -16.5554
            15  O6a O    25.7069  -15.3749
            16  C1y C    16.2713  -12.6915
            17  C1b C    28.3713  -12.8435
            18  O5a O    27.2084  -10.8083
            19  C1c C    24.3804  -17.7240
            20  C1y C    16.2713  -14.0541
            21  O2x O    15.0839  -12.0131
            22  C1c C    29.5459  -12.1708
            23  C1b C    23.7079  -18.9057
            24  O1a O    25.7069  -17.7485
            25  C1y C    15.0839  -14.7441
            26  N1b N    17.4460  -14.7325
            27  C1y C    13.9091  -12.6915
            28  C1b C    30.7147  -12.8492
            29  O1a O    29.5518  -10.8140
            30  C1b C    24.3980  -20.0744
            31  C1y C    13.9091  -14.0541
            32  O7a O    14.1941  -16.7374
            33  C5a C    18.8997  -15.9563
            34  C1b C    12.7405  -12.0131
            35  C1b C    31.8964  -12.1768
            36  C1b C    23.7324  -21.2491
            37  C7a C    12.8373  -16.7434
            38  C1b C    18.2270  -17.1310
            39  O5a O    20.3230  -15.9738
            40  C1b C    33.0652  -12.8678
            41  C1b C    24.4225  -22.4178
            42  C1b C    12.1706  -17.9179
            43  O6a O    12.1473  -15.5803
            44  C1c C    18.9241  -18.2998
            45  C1b C    34.2398  -12.1825
            46  C1b C    23.7628  -23.5982
            47  C1c C    12.8618  -19.0868
            48  C1b C    18.2573  -19.4744
            49  O1a O    20.2739  -18.2882
            50  C1b C    35.4086  -12.8738
            51  C1b C    22.4060  -23.6113
            52  C1b C    12.1951  -20.2683
            53  O1a O    14.2116  -19.0751
            54  C1b C    18.9416  -20.6432
            55  C1b C    35.4086  -14.2235
            56  C1b C    21.7159  -22.4482
            57  C1b C    12.8921  -21.4371
            58  C1b C    18.2820  -21.8247
            59  C1b C    34.2270  -14.8961
            60  C1b C    22.3815  -21.2608
            61  C1b C    12.2196  -22.6117
            62  C1b C    18.9661  -22.9935
            63  C1b C    33.0652  -14.2177
            64  C1b C    21.6914  -20.1048
            65  C1b C    12.9097  -23.7805
            66  C1b C    18.2994  -24.1681
            67  C1b C    31.8836  -14.8902
            68  C1b C    22.3511  -18.9174
            69  C1b C    12.2441  -24.9551
            70  C1b C    16.9497  -24.1798
            71  C1b C    30.7147  -14.2061
            72  C1a C    21.7276  -17.4275
            73  C1b C    10.8873  -24.9738
            74  C1b C    16.2525  -23.0169
            75  C1a C    29.5402  -14.8714
            76  C1b C    10.2032  -23.8109
            77  C1b C    16.9252  -21.8364
            78  C1b C    10.8628  -22.6304
            79  C1b C    16.2351  -20.6676
            80  C1b C    10.1787  -21.4604
            81  C1b C    16.9005  -19.4930
            82  C1b C    10.8385  -20.2799
            83  C1a C    16.9005  -18.1362
            84  C1a C    10.1541  -19.1170
            85  O1a O    21.2844  -12.8596
            86  P1b P    26.0072   -8.7188
            87  O1c O    26.0001   -7.3241
            88  O1c O    27.4018   -8.7188
            89  O1c O    24.6125   -8.7188
            90  O1a O    12.7405  -10.6131
            91  O2b O    12.5091  -14.0541
            92  P1b P    11.1091  -14.0541
            93  O1c O    11.1091  -15.4541
            94  O1c O     9.7091  -14.0541
            95  O1c O    11.1091  -12.6541
BOND        96
            1     3   6 1 #Up
            2     3   7 1
            3     4   8 1
            4     4   9 1 #Down
            5     5  10 1
            6     6  11 1
            7     8  12 1 #Up
            8     9  13 1
            9    10  14 1
            10   10  15 2
            11   16  11 1 #Up
            12   13  17 1
            13   13  18 2
            14   14  19 1
            15   16  20 1
            16   16  21 1
            17   17  22 1
            18   19  23 1
            19   19  24 1
            20   20  25 1
            21   20  26 1 #Down
            22   21  27 1
            23   22  28 1
            24   22  29 1
            25   23  30 1
            26   25  31 1
            27   25  32 1 #Up
            28   26  33 1
            29   27  34 1 #Up
            30   28  35 1
            31   30  36 1
            32   32  37 1
            33   33  38 1
            34   33  39 2
            35   35  40 1
            36   36  41 1
            37   37  42 1
            38   37  43 2
            39   38  44 1
            40   40  45 1
            41   41  46 1
            42   42  47 1
            43   44  48 1
            44   44  49 1
            45   45  50 1
            46   46  51 1
            47   47  52 1
            48   47  53 1
            49   48  54 1
            50   50  55 1
            51   51  56 1
            52   52  57 1
            53   54  58 1
            54   55  59 1
            55   56  60 1
            56   57  61 1
            57   58  62 1
            58   59  63 1
            59   60  64 1
            60   61  65 1
            61   62  66 1
            62   63  67 1
            63   64  68 1
            64   65  69 1
            65   66  70 1
            66   67  71 1
            67   68  72 1
            68   69  73 1
            69   70  74 1
            70   71  75 1
            71   73  76 1
            72   74  77 1
            73   76  78 1
            74   77  79 1
            75   78  80 1
            76   79  81 1
            77   80  82 1
            78   81  83 1
            79   82  84 1
            80    7   8 1
            81   27  31 1
            82    1  85 1 #Down
            83    1   2 1
            84   12  86 1
            85    1   3 1
            86   86  87 2
            87    2   4 1
            88   86  88 1
            89    2   5 1 #Up
            90   86  89 1
            91   34  90 1
            92   31  91 1 #Down
            93   91  92 1
            94   92  93 2
            95   92  94 1
            96   92  95 1
///
ENTRY       C04920                      Compound
NAME        6-Sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-
            1,3-1-O-alkyl-2-O-acylglycerol
FORMULA     C22H36O22SR2
REMARK
REACTION    R04643
ENZYME      2.8.2.19
DBLINKS     PubChem: 7467
            ChEBI: 17139
ATOM        47
            1   C1y C     0.1276   -0.0138
            2   O2x O    -0.5034    0.3483
            3   O2a O     0.7483    0.3517
            4   C1y C     0.1276   -0.7379
            5   C1y C    -1.1276   -0.0138
            6   C1b C     1.4931    0.6345
            7   C1y C    -0.5034   -1.1069
            8   O1a O     0.8241   -1.3310
            9   C1b C    -1.7483    0.3483
            10  C1y C    -1.1276   -0.7379
            11  C1y C     2.1138    0.2793
            12  O1a O    -0.4931   -1.8103
            13  O2a O    -2.4931    0.0586
            14  O1a O    -1.9690   -0.8862
            15  O2x O     2.7379    0.6345
            16  C1y C     2.1138   -0.4483
            17  C1y C    -3.1138   -0.3034
            18  C1y C     3.3655    0.2793
            19  C1y C     2.7379   -0.8138
            20  O1a O     1.3035   -0.7276
            21  O2x O    -3.7414    0.0552
            22  C1y C    -3.1138   -1.0310
            23  C1y C     3.3655   -0.4483
            24  O2a O     3.9862    0.6379
            25  O1a O     2.7379   -1.6862
            26  C1y C    -4.3655   -0.3034
            27  C1y C    -3.7414   -1.3966
            28  O1a O    -2.3276   -1.5345
            29  O1a O     3.9897   -0.8069
            30  C1b C     3.9862    1.3586
            31  C1y C    -4.3655   -1.0310
            32  C1b C    -4.9862    0.0552
            33  O1a O    -3.7276   -2.3241
            34  C1c C     4.6069    1.7172
            35  O1a O    -4.9862   -1.3862
            36  O2a O    -4.9862    0.7759
            37  O7a O     5.2276    1.3586
            38  C1b C     4.6034    2.4379
            39  S4a S    -5.7069    0.7759
            40  C7a C     5.2310    0.6448
            41  O2a O     5.2241    2.7966
            42  O1d O    -5.7069    1.4897
            43  O1d O    -6.4207    0.7759
            44  O1d O    -5.7069    0.0552
            45  O6a O     5.8552    0.2897
            46  R   R     4.6069    0.2862
            47  R   R     5.8483    2.4414
BOND        49
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1 #Up
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1 #Down
            14   11  15 1
            15   11  16 1
            16   17  13 1 #Down
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Down
            24   19  25 1 #Up
            25   21  26 1
            26   22  27 1
            27   22  28 1 #Down
            28   23  29 1 #Down
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   27  33 1 #Up
            33   30  34 1
            34   31  35 1 #Down
            35   32  36 1
            36   34  37 1
            37   34  38 1
            38   36  39 1
            39   37  40 1
            40   38  41 1
            41   39  42 1
            42   39  43 2
            43   39  44 2
            44   40  45 2
            45   40  46 1
            46   41  47 1
            47    7  10 1
            48   19  23 1
            49   27  31 1
///
ENTRY       C04922                      Compound
NAME        beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-
            galactosyl-1,4-beta-D-glucosylceramide;
            D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-
            1,4-beta-D-glucosylceramide
FORMULA     C45H79N2O23R
REMARK      Same as: G00050
REACTION    R04654 R04656 R04659
ENZYME      2.4.1.149       2.4.1.163       2.4.1.164       2.4.99.10
DBLINKS     PubChem: 7468
ATOM        71
            1   C1c C    14.1897  -11.4340
            2   C1c C    14.9168  -11.8375
            3   N1b N    14.1828  -10.6061
            4   C1b C    13.4763  -11.8548
            5   C2b C    15.6294  -11.4202
            6   O1a O    14.9237  -12.6689
            7   C5a C    14.8885  -10.1853
            8   O2a O    12.7560  -11.4478
            9   C2b C    16.3497  -11.8237
            10  O5a O    14.8816   -9.3608
            11  R   R    15.6087  -10.5923
            12  C1b C    17.0665  -11.4064
            13  C1b C    17.7861  -11.8100
            14  C1b C    18.5029  -11.3926
            15  C1b C    19.2232  -11.7962
            16  C1b C    19.9392  -11.3788
            17  C1b C    20.6595  -11.7783
            18  C1b C    21.3763  -11.3574
            19  C1b C    22.1000  -11.7645
            20  C1b C    22.8126  -11.3436
            21  C1b C    23.5363  -11.7507
            22  C1b C    24.2497  -11.3298
            23  C1b C    24.9727  -11.7369
            24  C1a C    25.6861  -11.3160
            25  C1y C     7.7652  -15.9857
            26  C1y C     7.7652  -16.8135
            27  O2a O     8.4707  -15.5734
            28  O2x O     7.0411  -15.5734
            29  C1y C     7.0411  -17.2333
            30  N1b N     8.4783  -17.2223
            31  C1y C     8.4783  -14.7490
            32  C1y C     6.3357  -15.9857
            33  C1y C     6.3357  -16.8135
            34  O1a O     7.0411  -18.0536
            35  C5a C     8.4783  -18.0467
            36  C1y C     9.1948  -14.3333
            37  C1y C     7.7652  -14.3333
            38  C1b C     5.6225  -15.5734
            39  O2a O     5.6191  -17.2223
            40  C1a C     9.1872  -18.4513
            41  O5a O     7.7652  -18.4589
            42  C1y C     9.1948  -13.5013
            43  O1a O     9.9079  -14.7414
            44  C1y C     7.7652  -13.5013
            45  O1a O     7.0522  -14.7379
            46  O1a O     5.6225  -14.7490
            47  C1y C     4.9137  -17.6345
            48  O2a O     9.9079  -13.0891
            49  O2x O     8.4783  -13.0891
            50  C1b C     7.0522  -13.0891
            51  O2x O     4.1895  -17.2258
            52  C1y C     4.9137  -18.4624
            53  C1y C    10.6210  -12.6768
            54  O1a O     7.0522  -12.2723
            55  C1y C     3.4764  -17.6345
            56  C1y C     4.1895  -18.8857
            57  O1a O     5.6225  -18.8746
            58  C1y C    10.6210  -11.8525
            59  C1y C    11.3264  -13.0891
            60  C1y C     3.4764  -18.4624
            61  C1b C     2.7634  -17.2258
            62  O1a O     4.1895  -19.7025
            63  O2x O    11.3264  -11.4478
            64  C1b C     9.9155  -11.4478
            65  C1y C    12.0505  -12.6768
            66  O1a O    11.3299  -13.9135
            67  O1a O     2.7634  -18.8746
            68  O1a O     2.7634  -16.4013
            69  C1y C    12.0505  -11.8525
            70  O1a O     9.2917  -11.9749
            71  O1a O    12.7560  -13.0891
BOND        74
            1    23  24 1
            2     1   2 1
            3     1   3 1 #Down
            4     1   4 1
            5     2   5 1
            6     2   6 1 #Up
            7     3   7 1
            8     4   8 1
            9     5   9 2
            10    7  10 2
            11    7  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   25  26 1
            25   25  27 1 #Up
            26   25  28 1
            27   26  29 1
            28   26  30 1 #Down
            29   31  27 1 #Up
            30   28  32 1
            31   29  33 1
            32   29  34 1 #Up
            33   30  35 1
            34   31  36 1
            35   31  37 1
            36   32  38 1 #Up
            37   33  39 1 #Down
            38   35  40 1
            39   35  41 2
            40   36  42 1
            41   36  43 1 #Down
            42   37  44 1
            43   37  45 1 #Up
            44   38  46 1
            45   47  39 1 #Up
            46   42  48 1 #Up
            47   42  49 1
            48   44  50 1 #Up
            49   47  51 1
            50   47  52 1
            51   53  48 1 #Down
            52   50  54 1
            53   51  55 1
            54   52  56 1
            55   52  57 1 #Down
            56   53  58 1
            57   53  59 1
            58   55  60 1
            59   55  61 1 #Up
            60   56  62 1 #Up
            61   58  63 1
            62   58  64 1 #Up
            63   59  65 1
            64   59  66 1 #Up
            65   60  67 1 #Up
            66   61  68 1
            67   63  69 1
            68   64  70 1
            69   65  71 1 #Down
            70   69   8 1 #Up
            71   32  33 1
            72   44  49 1
            73   56  60 1
            74   65  69 1
///
ENTRY       C04923                      Compound
NAME        1,3-alpha-D-Mannosyl-(1,2-N-acetyl-alpha-D-glucosaminyl)-1,2-alpha-
            D-mannosyl-1,2-alpha-D-mannosyl-D-mannose
FORMULA     C32H55NO26
MASS        869.3012
REMARK      Same as: G07376
REACTION    R04619
ENZYME      2.4.1.138
DBLINKS     PubChem: 7469
            ChEBI: 29111
            NIKKAJI: J2.754.532G
ATOM        59
            1   C1y C     7.3461  -17.1766
            2   C1y C     6.6621  -17.5718
            3   C1y C     7.3461  -16.3933
            4   N1b N     7.9474  -17.7676
            5   C1y C     5.9884  -17.1766
            6   O1a O     6.6655  -18.3516
            7   O2x O     6.6621  -15.9982
            8   O2a O     7.6094  -14.8190
            9   C5a C     8.7204  -18.1937
            10  C1y C     5.9884  -16.3933
            11  O1a O     5.3154  -17.5718
            12  C1a C     9.4803  -17.8020
            13  O5a O     8.7238  -19.1487
            14  C1b C     5.3154  -15.9982
            15  O1a O     5.3926  -15.3431
            16  O1a O     3.3107  -13.5052
            17  C1b C     4.0375  -13.0633
            18  C1y C     4.6608  -13.4224
            19  C1y C     4.6608  -14.1519
            20  O2x O     5.2799  -13.0633
            21  C1y C     5.2799  -14.5180
            22  O1a O     4.0341  -14.5042
            23  C1y C     5.9094  -13.4224
            24  C1y C     5.9094  -14.1519
            25  O2a O     6.6327  -12.5140
            26  O1a O     1.4732  -15.8719
            27  C1b C     2.0583  -15.5841
            28  C1y C     2.6816  -15.9433
            29  C1y C     2.6816  -16.6685
            30  O2x O     3.3008  -15.5841
            31  C1y C     3.3008  -17.0388
            32  O1a O     2.0549  -17.0250
            33  C1y C     3.9260  -15.9433
            34  C1y C     3.9260  -16.6685
            35  O1a O     3.3008  -17.7538
            36  O2a O     4.8743  -15.5306
            37  O1a O     4.5492  -17.0305
            38  O1a O     3.2315  -10.5594
            39  C1b C     3.9583  -10.1925
            40  C1y C     4.5816  -10.5516
            41  C1y C     4.5816  -11.2810
            42  O2x O     5.2008  -10.1925
            43  C1y C     5.2008  -11.6472
            44  O1a O     3.9549  -11.6375
            45  C1y C     5.8302  -10.5516
            46  C1y C     5.8302  -11.2810
            47  O1a O     5.2008  -12.3621
            48  O2a O     6.5577   -9.4265
            49  O1a O     3.1898   -7.6177
            50  C1b C     3.9208   -7.1966
            51  C1y C     4.5400   -7.5599
            52  C1y C     4.5400   -8.2852
            53  O2x O     5.1591   -7.1966
            54  C1y C     5.1591   -8.6513
            55  O1a O     3.9174   -8.6417
            56  C1y C     5.7885   -7.5599
            57  C1y C     5.7885   -8.2852
            58  O1a O     5.1591   -9.3705
            59  O1a O     6.4118   -7.1931
BOND        63
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5    26  27 1
            6    28  27 1 #Up
            7    28  29 1
            8    28  30 1
            9    29  31 1
            10   29  32 1 #Down
            11   30  33 1
            12   31  34 1
            13   31  35 1 #Up
            14   33  36 1 #Down
            15   33  34 1
            16    2   6 1 #Up
            17   34  37 1 #Up
            18   21  36 1 #Up
            19    3   7 1
            20    3   8 1 #Down
            21    4   9 1
            22    5  10 1
            23   16  17 1
            24   18  17 1 #Up
            25   18  19 1
            26   18  20 1
            27   19  21 1
            28   19  22 1 #Down
            29   20  23 1
            30   38  39 1
            31   40  39 1 #Up
            32   40  41 1
            33   40  42 1
            34   41  43 1
            35   41  44 1 #Down
            36   42  45 1
            37   43  46 1
            38   43  47 1 #Up
            39   45  48 1 #Down
            40   45  46 1
            41   46  25 1 #Up
            42   21  24 1
            43   23  25 1 #Down
            44   23  24 1
            45   24   8 1 #Up
            46    5  11 1 #Down
            47    9  12 1
            48    9  13 2
            49   10  14 1 #Up
            50   14  15 1
            51    7  10 1
            52   49  50 1
            53   51  50 1 #Up
            54   51  52 1
            55   51  53 1
            56   52  54 1
            57   52  55 1 #Down
            58   53  56 1
            59   54  57 1
            60   54  58 1 #Up
            61   56  59 1 #Down
            62   56  57 1
            63   57  48 1 #Up
///
ENTRY       C04924                      Compound
NAME        N-Acetyl-D-galactosaminyl-1,4-beta-N-acetylneuraminyl-2,3-alpha-D-
            galactosyl-1,4-beta-D-glucosylceramide;
            GalNAc-beta1->4Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer
FORMULA     C50H86N3O26R
REMARK      Same as: G00176
REACTION    R04615
ENZYME      2.4.1.165
DBLINKS     PubChem: 7470
            ChEBI: 16121
ATOM        80
            1   O2a O    12.6934  -16.4733
            2   C1y C    12.7400  -15.0733
            3   C1y C    13.9534  -14.4200
            4   C1y C    11.5267  -14.3733
            5   C1y C    13.9534  -13.0667
            6   O1a O    14.9334  -14.9333
            7   C1y C    11.5267  -12.9733
            8   O1a O    10.3133  -15.1200
            9   O2a O    15.1667  -12.3667
            10  O2x O    12.7867  -12.3200
            11  C1b C    10.3600  -12.2733
            12  C1y C    16.3800  -11.7133
            13  O1a O     9.1934  -12.9733
            14  C1y C    16.3800  -10.3133
            15  C1y C    17.5467  -12.4600
            16  O2x O    17.5467   -9.6600
            17  C1b C    15.1667   -9.5667
            18  C1y C    18.7600  -11.7600
            19  O1a O    17.5000  -13.8133
            20  C1y C    18.7600  -10.3600
            21  O1a O    14.0000  -10.3133
            22  O1a O    19.9734  -12.5067
            23  O2a O    20.0200   -9.7067
            24  C1b C    21.2334  -10.4067
            25  C1c C    22.4000   -9.6600
            26  C1c C    23.6134  -10.3600
            27  N1b N    22.4000   -8.3067
            28  C2b C    24.8267   -9.6600
            29  O1a O    23.6600  -11.8067
            30  C5a C    23.5667   -7.5600
            31  C2b C    26.0400  -10.3600
            32  O5a O    23.5667   -6.2067
            33  R   R    24.7800   -8.2600
            34  C1b C    27.2534   -9.6133
            35  C1b C    28.4667  -10.3133
            36  C1b C    29.6800   -9.6133
            37  C1b C    30.8934  -10.2667
            38  C1b C    32.1067   -9.5667
            39  C1b C    33.3200  -10.2667
            40  C1b C    34.5334   -9.5667
            41  C1b C    35.7467  -10.2200
            42  C1b C    36.9600   -9.5200
            43  C1b C    38.1734  -10.2200
            44  C1b C    39.3867   -9.5200
            45  C1b C    40.6000  -10.1733
            46  C1a C    41.8134   -9.4733
            47  C1z C    11.0600  -17.3600
            48  O2x O     9.8934  -16.6600
            49  C1x C    11.0600  -18.7600
            50  C6a C    12.2734  -17.9667
            51  C1y C     8.6800  -17.3600
            52  C1y C     9.8934  -19.4600
            53  O6a O    13.4400  -17.2667
            54  O6a O    12.2734  -19.4134
            55  C1y C     8.6800  -18.7600
            56  O2a O     9.8934  -20.8134
            57  C1c C     7.4667  -16.6134
            58  C1c C     7.4667  -15.2134
            59  C1b C     6.2067  -14.4667
            60  O1a O     6.2067  -13.0200
            61  O1a O     6.2067  -17.3600
            62  O1a O     8.6800  -14.4667
            63  N1b N     7.4667  -19.4600
            64  C5a C     7.4667  -20.9067
            65  C1a C     6.2067  -21.6067
            66  O5a O     8.6800  -21.6067
            67  C1y C     8.7267  -24.3134
            68  C1y C     9.9400  -25.0134
            69  C1y C    11.1534  -24.3134
            70  C1y C    11.1534  -22.9134
            71  C1y C     9.9400  -22.2134
            72  O2x O     8.7267  -22.9134
            73  C1b C     7.5134  -25.0600
            74  O1a O     9.9400  -26.4134
            75  O1a O    12.3667  -25.0134
            76  N1b N    12.3200  -22.2134
            77  O1a O     7.5134  -26.4600
            78  C5a C    13.5800  -22.9134
            79  C1a C    14.7467  -22.2134
            80  O5a O    13.5800  -24.3134
BOND        83
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1
            10    7  11 1 #Up
            11   12   9 1 #Down
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Up
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   17  21 1
            21   18  22 1 #Down
            22   20  23 1 #Up
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1 #Down
            27   26  28 1
            28   26  29 1 #Up
            29   27  30 1
            30   28  31 2
            31   30  32 2
            32   30  33 1
            33   31  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46    7  10 1
            47   18  20 1
            48   47  48 1
            49   47   1 1 #Down
            50   47  49 1
            51   47  50 1 #Up
            52   48  51 1
            53   49  52 1
            54   50  53 1
            55   50  54 2
            56   51  55 1
            57   52  56 1 #Down
            58   52  55 1
            59   51  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   57  61 1 #Down
            64   58  62 1 #Up
            65   55  63 1 #Up
            66   63  64 1
            67   64  65 1
            68   64  66 2
            69   67  68 1
            70   68  69 1
            71   69  70 1
            72   70  71 1
            73   71  72 1
            74   67  72 1
            75   71  56 1 #Up
            76   67  73 1 #Up
            77   68  74 1 #Up
            78   69  75 1 #Up
            79   70  76 1 #Down
            80   73  77 1
            81   76  78 1
            82   78  79 1
            83   78  80 2
///
ENTRY       C04925                      Compound
NAME        N-Acetyl-D-galactosaminyl-N-Acetyl-D-galactosaminyl-1,3-D-
            galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide;
            Forssman hapten;
            GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4Gal-beta1->4Glc-beta1-
            >1'Cer;
            GalNAc-alpha1->3GalNAc-beta1->3Gal-alpha1->4LacCer
FORMULA     C53H92N3O28R
REMARK      Same as: G00095
REACTION    R04182 R04183
ENZYME      2.4.1.88        3.2.1.49
DBLINKS     PubChem: 7471
            ChEBI: 18056
ATOM        85
            1   C1c C    29.4700  -11.6200
            2   C1c C    30.6600  -12.3200
            3   N1b N    29.4700  -10.2200
            4   C1b C    28.2100  -12.3200
            5   C2b C    31.9200  -11.5500
            6   O1a O    30.6600  -13.7200
            7   C5a C    30.6600   -9.4500
            8   O2a O    27.0200  -11.6200
            9   C2b C    33.1100  -12.2500
            10  O5a O    30.6600   -8.0500
            11  R   R    31.8500  -10.1500
            12  C1b C    34.3000  -11.5500
            13  C1b C    35.5600  -12.2500
            14  C1b C    36.7500  -11.5500
            15  C1b C    38.0100  -12.2500
            16  C1b C    39.2000  -11.4800
            17  C1b C    40.4600  -12.1800
            18  C1b C    41.6500  -11.4800
            19  C1b C    42.8400  -12.1800
            20  C1b C    44.1000  -11.4800
            21  C1b C    45.2900  -12.1100
            22  C1b C    46.5500  -11.4100
            23  C1b C    47.7400  -12.1100
            24  C1a C    49.0000  -11.4100
            25  C1y C    13.6500  -22.0500
            26  C1y C    13.6500  -23.4500
            27  O2a O    14.9100  -21.4200
            28  O2x O    12.4600  -21.3500
            29  C1y C    12.4600  -24.1500
            30  N1b N    14.9100  -24.1500
            31  C1y C    14.9100  -20.0200
            32  C1y C    11.2700  -22.0500
            33  C1y C    11.2700  -23.4500
            34  O2a O    12.4600  -25.6200
            35  C5a C    16.1000  -24.8500
            36  C1y C    16.1000  -19.2500
            37  C1y C    13.7200  -19.2500
            38  C1b C    10.0100  -21.3500
            39  O1a O    10.0100  -24.1500
            40  C1a C    17.2900  -24.1500
            41  O5a O    16.1000  -26.2500
            42  C1y C    16.1000  -17.8500
            43  O1a O    17.3600  -20.0200
            44  C1y C    13.7200  -17.8500
            45  O1a O    12.4600  -20.0200
            46  O1a O     8.8200  -22.0500
            47  O2a O    17.3600  -17.2200
            48  O2x O    14.9100  -17.2200
            49  C1b C    12.4600  -17.2200
            50  C1y C    18.5500  -16.5200
            51  O1a O    11.4100  -18.1300
            52  C1y C    18.5500  -15.1200
            53  C1y C    19.7400  -17.2200
            54  O2x O    19.7400  -14.4200
            55  C1b C    17.3600  -14.4200
            56  C1y C    20.9300  -16.5200
            57  O1a O    19.7400  -18.6200
            58  C1y C    20.9300  -15.1200
            59  O1a O    16.2400  -15.3300
            60  O1a O    22.1200  -17.2200
            61  O2a O    22.1200  -14.4200
            62  C1y C    23.3800  -13.7200
            63  C1y C    23.3800  -12.3200
            64  C1y C    24.5700  -14.4200
            65  O2x O    24.5700  -11.6200
            66  C1b C    22.1900  -11.6200
            67  C1y C    25.8300  -13.7200
            68  O1a O    24.5700  -15.8200
            69  C1y C    25.8300  -12.3200
            70  O1a O    21.0700  -12.5300
            71  O1a O    27.0200  -14.4200
            72  C1y C    11.2700  -26.3200
            73  C1y C    11.2700  -27.7200
            74  O2x O    10.0800  -25.6200
            75  C1y C    10.0800  -28.4200
            76  N1b N    12.5300  -28.4200
            77  C1y C     8.8900  -26.3200
            78  C1y C     8.8900  -27.7200
            79  O1a O    10.0800  -29.8900
            80  C5a C    13.7200  -29.1200
            81  C1b C     7.6300  -25.6200
            82  O1a O     7.6300  -28.4200
            83  C1a C    14.9100  -28.4200
            84  O5a O    13.7200  -30.5200
            85  O1a O     6.4400  -26.3200
BOND        89
            1    22  23 1
            2    23  24 1
            3     1   2 1
            4     1   3 1 #Down
            5     1   4 1
            6     2   5 1
            7     2   6 1 #Up
            8     3   7 1
            9     4   8 1
            10    5   9 2
            11    7  10 2
            12    7  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   25  26 1
            25   25  27 1 #Up
            26   25  28 1
            27   26  29 1
            28   26  30 1 #Down
            29   31  27 1 #Up
            30   28  32 1
            31   29  33 1
            32   29  34 1 #Up
            33   30  35 1
            34   31  36 1
            35   31  37 1
            36   32  38 1 #Up
            37   33  39 1 #Up
            38   35  40 1
            39   35  41 2
            40   36  42 1
            41   36  43 1 #Down
            42   37  44 1
            43   37  45 1 #Up
            44   38  46 1
            45   42  47 1 #Down
            46   42  48 1
            47   44  49 1 #Up
            48   50  47 1 #Up
            49   49  51 1
            50   50  52 1
            51   50  53 1
            52   52  54 1
            53   52  55 1 #Up
            54   53  56 1
            55   53  57 1 #Up
            56   54  58 1
            57   55  59 1
            58   56  60 1 #Down
            59   58  61 1 #Up
            60   62  61 1 #Down
            61   62  63 1
            62   62  64 1
            63   63  65 1
            64   63  66 1 #Up
            65   64  67 1
            66   64  68 1 #Up
            67   65  69 1
            68   66  70 1
            69   67  71 1 #Down
            70   69   8 1 #Up
            71   32  33 1
            72   44  48 1
            73   56  58 1
            74   67  69 1
            75   72  73 1
            76   72  74 1
            77   73  75 1
            78   73  76 1 #Down
            79   74  77 1
            80   75  78 1
            81   75  79 1 #Up
            82   76  80 1
            83   77  81 1 #Up
            84   78  82 1 #Up
            85   80  83 1
            86   80  84 2
            87   81  85 1
            88   77  78 1
            89   72  34 1 #Down
///
ENTRY       C04926                      Compound
NAME        alpha-N-Acetylneuraminyl-2,3-beta-D-galactose-1,3-(alpha-N-
            acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl-R;
            N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-
            alpha-neuraminyl-(2->6)]-N-acetyl-D-galactosaminyl-R
FORMULA     C36H58N3O27R
REACTION    R04635
ENZYME      2.4.99.7
DBLINKS     PubChem: 7472
            ChEBI: 17850
ATOM        67
            1   O2a O    18.8533  -23.3800
            2   C1y C    18.8533  -22.0267
            3   C1y C    20.0200  -21.3267
            4   C1y C    17.6400  -21.3267
            5   C1y C    20.0200  -19.9733
            6   O1a O    21.2333  -22.0267
            7   C1y C    17.6400  -19.9733
            8   O1a O    16.7067  -22.1667
            9   O2a O    21.1867  -19.2733
            10  O2x O    18.8533  -19.2733
            11  C1b C    16.4733  -19.2733
            12  C1y C    21.2333  -17.9200
            13  C1y C    22.4467  -17.2200
            14  C1y C    20.0200  -17.2200
            15  C1y C    22.4467  -15.8667
            16  N1b N    23.6600  -18.0133
            17  C1y C    20.0200  -15.8667
            18  O1a O    18.8533  -17.8733
            19  O2x O    21.2333  -15.1667
            20  O2a O    23.6133  -15.1667
            21  C5a C    23.6600  -19.3667
            22  C1b C    18.8533  -15.1667
            23  R   R    25.1533  -15.9133
            24  O5a O    22.4933  -20.0667
            25  C1a C    24.8267  -20.0667
            26  C1z C    17.4067  -24.5000
            27  O2x O    16.2400  -23.8000
            28  C1x C    17.4067  -25.8533
            29  C6a C    18.5733  -25.1067
            30  C1y C    15.0267  -24.5000
            31  C1y C    16.2400  -26.5533
            32  O6a O    19.7400  -24.4067
            33  O6a O    18.5733  -26.5067
            34  C1y C    15.0267  -25.8533
            35  O1a O    16.2400  -27.9067
            36  C1c C    13.8133  -23.7533
            37  C1c C    13.8133  -22.3533
            38  C1b C    12.5533  -21.6067
            39  O1a O    12.5533  -20.1600
            40  O1a O    12.5533  -24.5000
            41  O1a O    15.0267  -21.6067
            42  N1b N    13.8133  -26.5533
            43  C5a C    13.8133  -28.0000
            44  C1a C    12.5533  -28.7000
            45  O5a O    15.0267  -28.7000
            46  O2a O    17.6400  -15.8200
            47  O1a O    15.2600  -19.9267
            48  C1z C    15.5400  -14.2333
            49  O2x O    14.3733  -13.5800
            50  C1x C    15.5400  -15.5867
            51  C6a C    16.6600  -13.5800
            52  C1y C    13.2067  -14.2333
            53  C1y C    14.3733  -16.2400
            54  O6a O    16.6600  -12.2733
            55  O6a O    17.8267  -14.2333
            56  C1y C    13.2067  -15.5867
            57  O1a O    14.3733  -17.5933
            58  C1c C    11.9933  -13.5333
            59  C1c C    11.9933  -12.1333
            60  C1b C    10.8267  -11.4333
            61  O1a O    10.8267  -10.0333
            62  N1b N    11.9933  -16.2867
            63  O1a O    13.2067  -11.4333
            64  O1a O    10.7800  -14.2333
            65  C5a C    11.9933  -17.6400
            66  O5a O    13.2067  -18.3400
            67  C1a C    10.7800  -18.3400
BOND        70
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1
            10    7  11 1 #Up
            11   12   9 1 #Up
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   17  22 1 #Up
            22   20  23 1
            23   21  24 2
            24   21  25 1
            25    7  10 1
            26   17  19 1
            27   26  27 1
            28   26   1 1 #Down
            29   26  28 1
            30   26  29 1 #Up
            31   27  30 1
            32   28  31 1
            33   29  32 1
            34   29  33 2
            35   30  34 1
            36   31  35 1 #Down
            37   31  34 1
            38   30  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   36  40 1 #Down
            43   37  41 1 #Up
            44   34  42 1 #Up
            45   42  43 1
            46   43  44 1
            47   43  45 2
            48   22  46 1
            49   11  47 1
            50   48  49 1
            51   48  50 1
            52   48  46 1 #Down
            53   48  51 1 #Up
            54   49  52 1
            55   50  53 1
            56   51  54 1
            57   51  55 2
            58   52  56 1
            59   53  57 1 #Down
            60   53  56 1
            61   52  58 1
            62   58  59 1
            63   59  60 1
            64   60  61 1
            65   56  62 1 #Up
            66   59  63 1 #Up
            67   58  64 1 #Down
            68   62  65 1
            69   65  66 2
            70   65  67 1
///
ENTRY       C04927                      Compound
NAME        N-Acetylneuraminyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-
            acetylneuraminyl)-D-galactosyl-D-glucosylceramide;
            GD1a;
            NeuAc-alpha2->3Gal-beta1->3GalNAc-beta1->4(NeuAc-alpha2->3)LacCer;
            NeuAc-alpha2->3Gal-beta1->3GalNAc-beta1->4(NeuAc-alpha2->3)Gal-
            beta1->4Glc-beta1->1'Cer
FORMULA     C67H113N4O39R
REMARK      Same as: G00111
REACTION    R04648 R04650 R04660 R04661
ENZYME      2.4.99.4        2.4.99.8        2.4.99.-        3.2.1.18
DBLINKS     PubChem: 7473
            ChEBI: 18163
ATOM        111
            1   C1z C    17.8869  -19.6890
            2   O2a O    15.4260  -17.2745
            3   O2x O    17.8869  -21.0819
            4   C1x C    19.0477  -18.9925
            5   C6a C    16.6797  -20.0140
            6   C1y C    15.4260  -16.0208
            7   C1y C    19.0942  -21.6856
            8   C1y C    20.2549  -19.6890
            9   C1y C    14.3116  -15.3243
            10  C1y C    16.6332  -15.3243
            11  C1y C    20.2549  -21.0355
            12  C1c C    19.0942  -23.0786
            13  O1a O    21.4158  -18.9925
            14  C1y C    14.3116  -13.9314
            15  O2a O    13.1044  -15.9744
            16  C1y C    16.6332  -13.9314
            17  O1a O    17.7940  -16.0208
            18  N1b N    21.4158  -21.6856
            19  C1c C    17.9333  -23.7286
            20  O1a O    20.3014  -23.7286
            21  O2x O    15.4260  -13.2813
            22  C1b C    13.1044  -13.2813
            23  C1y C    11.8971  -16.7173
            24  O2a O    17.7940  -13.2813
            25  C5a C    22.6230  -21.0355
            26  O1a O    16.7725  -23.0786
            27  C1b C    17.9333  -25.0751
            28  C1y C    11.8971  -18.1102
            29  O2x O    10.6899  -16.0208
            30  C1y C    18.9549  -12.5849
            31  O5a O    22.6230  -19.6425
            32  C1a C    23.7838  -21.6391
            33  O1a O    16.7725  -25.7715
            34  C1y C    10.6899  -18.8067
            35  N1b N    13.1044  -18.8067
            36  C1y C     9.4827  -16.7173
            37  C1y C    18.9549  -11.2847
            38  C1y C    20.1621  -13.2813
            39  C1y C     9.4827  -18.1102
            40  O2a O    10.6899  -20.1533
            41  C5a C    13.1044  -20.1997
            42  C1b C     8.2754  -16.0673
            43  O2x O    20.1621  -10.5882
            44  C1b C    17.7940  -10.5882
            45  C1y C    21.3229  -12.5849
            46  O1a O    20.1156  -14.6278
            47  O1a O     8.2754  -18.8067
            48  C1a C    14.3116  -20.8962
            49  O5a O    11.8971  -20.8962
            50  C1y C    21.3229  -11.2847
            51  O1a O    22.5301  -13.2813
            52  O2a O    22.5301  -10.5882
            53  C1b C    23.7373  -11.2847
            54  C1c C    24.8517  -10.5419
            55  C1c C    26.0590  -11.2384
            56  N1b N    24.8517   -9.1953
            57  C2b C    27.2662  -10.5419
            58  O1a O    26.1054  -12.6313
            59  C5a C    26.0125   -8.4524
            60  C2b C    28.4734  -11.2384
            61  O5a O    26.0125   -7.1058
            62  R   R    27.2197   -9.1489
            63  C1b C    29.6807  -10.4954
            64  C1b C    30.8879  -11.1919
            65  C1b C    32.0951  -10.4954
            66  C1b C    33.3024  -11.1454
            67  C1b C    34.4631  -10.4489
            68  C1b C    35.6704  -11.1454
            69  C1b C    36.8776  -10.4489
            70  C1b C    38.0849  -11.0991
            71  C1b C    39.2922  -10.4026
            72  C1b C    40.4994  -11.0991
            73  C1b C    41.7066  -10.4026
            74  C1b C    42.9139  -11.0526
            75  C1a C    44.0746  -10.3561
            76  O6a O    15.7046  -19.0390
            77  O6a O    16.3083  -21.3605
            78  O1a O    16.5868  -11.2384
            79  O1a O    11.8971  -14.0243
            80  O1a O     7.1147  -16.8102
            81  C1y C     9.4827  -20.8498
            82  O2x O     8.2754  -20.1533
            83  C1y C     7.0682  -20.8498
            84  C1y C     7.0682  -22.2428
            85  C1y C     8.2754  -22.9393
            86  C1y C     9.4827  -22.2428
            87  C1b C     5.8610  -20.1533
            88  O1a O     5.9074  -22.9856
            89  O2a O     8.2754  -24.3322
            90  O1a O    10.6899  -22.9393
            91  O1a O     4.6537  -20.8498
            92  C1z C     6.5575  -25.3537
            93  O2x O     5.3967  -24.6572
            94  C1x C     6.5575  -26.7466
            95  C6a C     7.7647  -25.9573
            96  C1y C     4.1895  -25.3537
            97  C1y C     5.3967  -27.4431
            98  O6a O     8.9255  -25.2608
            99  O6a O     7.7647  -27.3967
            100 C1y C     4.1895  -26.7466
            101 O1a O     5.3967  -28.7897
            102 C1c C     2.9822  -24.6108
            103 C1c C     2.9822  -23.2178
            104 C1b C     1.7285  -22.4749
            105 O1a O     1.7285  -21.0355
            106 O1a O     1.7285  -25.3537
            107 O1a O     4.1895  -22.4749
            108 N1b N     2.9822  -27.4431
            109 C5a C     2.9822  -28.8825
            110 C1a C     1.7285  -29.5790
            111 O5a O     4.1895  -29.5790
BOND        116
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   27  33 1
            33   28  34 1
            34   28  35 1 #Down
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   36  42 1 #Up
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1 #Up
            47   41  48 1
            48   41  49 2
            49   43  50 1
            50   45  51 1 #Down
            51   50  52 1 #Up
            52    8  11 1
            53   16  21 1
            54   36  39 1
            55   45  50 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   54  56 1 #Down
            60   55  57 1
            61   55  58 1 #Up
            62   56  59 1
            63   57  60 2
            64   59  61 2
            65   59  62 1
            66   60  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  76 1
            80    5  77 2
            81   44  78 1
            82   22  79 1
            83   42  80 1
            84   81  40 1 #Up
            85   81  82 1
            86   82  83 1
            87   83  84 1
            88   84  85 1
            89   85  86 1
            90   81  86 1
            91   83  87 1 #Up
            92   84  88 1 #Up
            93   85  89 1 #Up
            94   86  90 1 #Down
            95   87  91 1
            96   92  93 1
            97   92  89 1 #Down
            98   92  94 1
            99   92  95 1 #Up
            100  93  96 1
            101  94  97 1
            102  95  98 1
            103  95  99 2
            104  96 100 1
            105  97 101 1 #Down
            106  97 100 1
            107  96 102 1
            108 102 103 1
            109 103 104 1
            110 104 105 1
            111 102 106 1 #Down
            112 103 107 1 #Up
            113 100 108 1 #Up
            114 108 109 1
            115 109 110 1
            116 109 111 2
///
ENTRY       C04930                      Compound
NAME        N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,3-(N-acetyl-
            beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R
FORMULA     C30H50N3O21R
REACTION    R04636
ENZYME      2.4.1.146
DBLINKS     PubChem: 7474
            ChEBI: 17581
ATOM        55
            1   C1y C    35.9532  -18.6073
            2   C1y C    37.1613  -17.9076
            3   O2a O    35.9591  -20.0069
            4   C1y C    34.7391  -17.9076
            5   C1y C    37.1613  -16.5081
            6   N1b N    38.3695  -18.6014
            7   C1y C    34.7391  -20.7067
            8   C1y C    34.7391  -16.5081
            9   O1a O    33.5249  -18.6073
            10  O2x O    35.9532  -15.8024
            11  O2a O    38.3695  -15.8024
            12  C5a C    38.3695  -20.0010
            13  C1y C    34.7391  -22.1063
            14  O2x O    33.5308  -20.0010
            15  C1b C    33.5249  -15.8024
            16  R   R    39.5836  -16.5081
            17  O5a O    37.1673  -20.7067
            18  C1a C    39.5895  -20.7067
            19  C1y C    33.5308  -22.8060
            20  O1a O    35.9591  -22.8060
            21  C1y C    32.3167  -20.7067
            22  O2a O    32.3108  -16.5081
            23  O2a O    33.5308  -24.2055
            24  C1y C    32.3167  -22.1063
            25  C1b C    31.1026  -20.0010
            26  C1y C    31.1026  -15.7904
            27  C1y C    32.3287  -24.9293
            28  O1a O    31.1026  -22.8060
            29  O1a O    29.8885  -20.7067
            30  C1y C    29.8826  -16.4783
            31  O2x O    31.1206  -14.3908
            32  C1y C    32.3587  -26.3288
            33  O2x O    31.1087  -24.2534
            34  C1y C    28.6863  -15.7664
            35  N1b N    29.8706  -17.8776
            36  C1y C    29.9124  -13.6792
            37  C1y C    31.1624  -27.0466
            38  N1b N    33.5848  -27.0046
            39  C1y C    29.9065  -24.9772
            40  C1y C    28.6983  -14.3610
            41  O1a O    27.4663  -16.4543
            42  C5a C    28.6565  -18.5655
            43  C1b C    29.9304  -12.2796
            44  C1y C    29.9363  -26.3706
            45  O1a O    31.1983  -28.4520
            46  C5a C    33.6146  -28.3982
            47  C1b C    28.6863  -24.3012
            48  O1a O    27.4961  -13.6553
            49  C1a C    27.4482  -17.8539
            50  O5a O    28.6325  -19.9651
            51  O1a O    28.7342  -11.5619
            52  O1a O    28.7401  -27.0943
            53  C1a C    34.8407  -29.0801
            54  O5a O    32.4184  -29.1279
            55  O1a O    27.4841  -25.0129
BOND        58
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   15  22 1
            22   19  23 1 #Up
            23   19  24 1
            24   21  25 1 #Up
            25   26  22 1 #Up
            26   27  23 1 #Up
            27   24  28 1 #Up
            28   25  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1
            32   27  33 1
            33   30  34 1
            34   30  35 1 #Down
            35   31  36 1
            36   32  37 1
            37   32  38 1 #Down
            38   33  39 1
            39   34  40 1
            40   34  41 1 #Up
            41   35  42 1
            42   36  43 1 #Up
            43   37  44 1
            44   37  45 1 #Up
            45   38  46 1
            46   39  47 1 #Up
            47   40  48 1 #Down
            48   42  49 1
            49   42  50 2
            50   43  51 1
            51   44  52 1 #Down
            52   46  53 1
            53   46  54 2
            54   47  55 1
            55    8  10 1
            56   21  24 1
            57   36  40 1
            58   39  44 1
///
ENTRY       C04931                      Compound
NAME        Argatroban;
            (2R,4R)-4-Methyl-1[Nalpha-[(3-methyl-1,2,3,4-tetrahydro-8-
            quinolinyl)sulfonyl]-L-arginyl)]-2-piperadinecarboxylic acid
FORMULA     C23H36N6O5S
MASS        508.2468
REMARK
ENZYME      3.4.21.5 (I)
DBLINKS     CAS: 74863-84-6
            PubChem: 7475
            NIKKAJI: J69.894F
ATOM        35
            1   C8y C    25.9711  -20.7854
            2   C8y C    24.7592  -20.0804
            3   C8y C    25.9652  -22.1894
            4   N1x N    27.1887  -20.0863
            5   S4a S    24.7652  -18.6881
            6   C8x C    23.5475  -20.7854
            7   C8x C    24.7592  -22.8826
            8   C1x C    27.1771  -22.8885
            9   C1x C    28.4004  -20.7970
            10  N1b N    25.9711  -17.9948
            11  O3c O    23.5592  -17.9890
            12  O3c O    26.1109  -19.4680
            13  C8x C    23.5475  -22.1894
            14  C1y C    28.3947  -22.2010
            15  C1c C    25.9711  -16.6024
            16  C1a C    29.5947  -22.9001
            17  C5a C    27.1828  -15.9033
            18  C1b C    24.7652  -15.9033
            19  N1y N    28.3888  -16.6024
            20  O5a O    27.1828  -14.5110
            21  C1b C    23.5592  -16.5966
            22  C1y C    29.5889  -15.9033
            23  C1x C    28.4471  -17.9890
            24  C1b C    22.3533  -15.8975
            25  C1x C    30.7949  -16.6024
            26  C6a C    29.5889  -14.5110
            27  C1x C    29.5830  -18.6881
            28  N1b N    21.1473  -16.5966
            29  C1y C    30.7949  -17.9948
            30  O6a O    30.7949  -13.8119
            31  O6a O    28.3771  -13.8119
            32  C2c C    19.9413  -15.8975
            33  C1a C    32.0006  -18.6939
            34  N1a N    18.7296  -16.5908
            35  N2a N    19.9413  -14.4993
BOND        37
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    5  12 2
            12    6  13 1
            13    8  14 1
            14   10  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 2
            31   28  32 1
            32   29  33 1 #Down
            33   32  34 1
            34   32  35 2
            35    7  13 2
            36    9  14 1
            37   27  29 1
///
ENTRY       C04932                      Compound
NAME        2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-
            D-glucosamine 1-phosphate;
            2,3-Bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-2,3-bis(3-
            hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate;
            2,3-Bis-(beta-hydroxymyristoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-
            bis(beta-hydroxymyristoyl)-D-glucosaminyl beta-phosphate;
            2,3-Bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-
            bis(3-hydroxy-tetradecanoyl)-D-glucosaminyl beta-phosphate;
            Lipid A disaccharide
FORMULA     C68H129N2O20P
MASS        1324.8876
REMARK
REACTION    R04606 R04657
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.4.1.182       2.7.1.130
DBLINKS     PubChem: 7476
            ChEBI: 18380
            LipidBank: CLS2125
            3DMET: B04974
            NIKKAJI: J2.754.547E
ATOM        91
            1   C1y C     0.6931    2.2207
            2   C1y C     0.6966    1.5966
            3   C1y C     0.1552    2.5345
            4   N1b N     1.2241    2.5276
            5   C1y C     0.1586    1.2931
            6   O7a O     1.2276    1.2897
            7   O2x O    -0.3793    2.2207
            8   O2b O     0.1517    3.1483
            9   C5a C     1.8414    2.5276
            10  C1y C    -0.3793    1.6035
            11  O1a O     0.1552    0.6793
            12  C7a C     1.2207    0.6759
            13  P1b P     0.1517    3.7655
            14  C1b C     2.1724    3.0759
            15  O5a O     2.1517    1.9966
            16  C1b C    -0.9138    1.2966
            17  C1b C     1.7483    0.3621
            18  O6a O     0.6828    0.3724
            19  O1c O     0.1517    4.3793
            20  O1c O    -0.4621    3.7621
            21  O1c O     0.7690    3.7655
            22  C1c C     2.7966    3.0759
            23  O2a O    -1.1897    0.6414
            24  C1c C     1.7586   -0.2448
            25  C1b C     3.0690    3.5931
            26  O1a O     3.0724    2.5276
            27  C1y C    -2.0586    0.5931
            28  C1b C     2.2724   -0.5655
            29  O1a O     1.2069   -0.5552
            30  C1b C     3.6862    3.5966
            31  C1y C    -2.0586   -0.0310
            32  O2x O    -2.6000    0.9000
            33  C1b C     2.2655   -1.1828
            34  C1b C     3.9931    4.1276
            35  C1y C    -2.6000   -0.3448
            36  N1b N    -1.5310   -0.3379
            37  C1y C    -3.1310    0.5931
            38  C1b C     2.7966   -1.4931
            39  C1b C     4.6069    4.1276
            40  C1y C    -3.1310   -0.0310
            41  O7a O    -2.6000   -0.9586
            42  C5a C    -1.5379   -0.9517
            43  C1b C    -3.6655    0.9000
            44  C1b C     2.7897   -2.1103
            45  C1b C     4.9138    4.6552
            46  O1a O    -3.6655   -0.3345
            47  C7a C    -3.1379   -1.2586
            48  C1b C    -0.9966   -1.2897
            49  O5a O    -2.0724   -1.2552
            50  O1a O    -3.6655    1.5138
            51  C1b C     3.3207   -2.4207
            52  C1b C     4.6069    5.1897
            53  C1b C    -3.1448   -1.8724
            54  O6a O    -3.6690   -0.9483
            55  C1c C    -0.9931   -1.8448
            56  C1b C     3.8552   -2.1207
            57  C1b C     3.9897    5.1897
            58  C1c C    -3.6793   -2.1759
            59  C1b C    -0.4862   -2.1931
            60  O1a O    -1.5517   -2.1828
            61  C1b C     3.8621   -1.5035
            62  C1b C     3.6828    4.6552
            63  C1b C    -3.6862   -2.7897
            64  O1a O    -4.2103   -1.8621
            65  C1b C    -0.4793   -2.7552
            66  C1b C     3.3310   -1.1931
            67  C1b C     3.0690    4.6552
            68  C1b C    -4.2207   -3.0931
            69  C1b C     0.0379   -3.1207
            70  C1b C     3.3379   -0.5759
            71  C1b C     2.7621    4.1276
            72  C1b C    -4.2276   -3.7069
            73  C1b C     0.0310   -3.7379
            74  C1b C     2.8069   -0.2621
            75  C1a C     2.1448    4.1276
            76  C1b C    -4.7655   -4.0103
            77  C1b C     0.5621   -4.0483
            78  C1a C     2.7966    0.3931
            79  C1b C    -4.7690   -4.6241
            80  C1b C     1.0966   -3.7483
            81  C1b C    -4.2414   -4.9379
            82  C1b C     1.1035   -3.1310
            83  C1b C    -3.7034   -4.6345
            84  C1b C     0.5724   -2.8172
            85  C1b C    -3.7000   -4.0207
            86  C1b C     0.5793   -2.2034
            87  C1b C    -3.1621   -3.7172
            88  C1b C     0.0517   -1.8897
            89  C1b C    -3.1552   -3.1034
            90  C1a C     0.0552   -1.2759
            91  C1a C    -2.6207   -2.8000
BOND        92
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 1
            20   13  21 2
            21   14  22 1
            22   16  23 1
            23   17  24 1
            24   22  25 1
            25   22  26 1
            26   27  23 1 #Up
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   27  31 1
            31   27  32 1
            32   28  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 1 #Down
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   35  40 1
            40   35  41 1 #Up
            41   36  42 1
            42   37  43 1 #Up
            43   38  44 1
            44   39  45 1
            45   40  46 1 #Down
            46   41  47 1
            47   42  48 1
            48   42  49 2
            49   43  50 1
            50   44  51 1
            51   45  52 1
            52   47  53 1
            53   47  54 2
            54   48  55 1
            55   51  56 1
            56   52  57 1
            57   53  58 1
            58   55  59 1
            59   55  60 1
            60   56  61 1
            61   57  62 1
            62   58  63 1
            63   58  64 1
            64   59  65 1
            65   61  66 1
            66   62  67 1
            67   63  68 1
            68   65  69 1
            69   66  70 1
            70   67  71 1
            71   68  72 1
            72   69  73 1
            73   70  74 1
            74   71  75 1
            75   72  76 1
            76   73  77 1
            77   74  78 1
            78   76  79 1
            79   77  80 1
            80   79  81 1
            81   80  82 1
            82   81  83 1
            83   82  84 1
            84   83  85 1
            85   84  86 1
            86   85  87 1
            87   86  88 1
            88   87  89 1
            89   88  90 1
            90   89  91 1
            91    7  10 1
            92   37  40 1
///
ENTRY       C04934                      Compound
NAME        N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-
            (N-acetyl-beta-D-glucosaminyl-1,4)-alpha-D-mannosyl-R;
            2,4,6-Tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R
FORMULA     C30H50N3O21R
REACTION    R04642
ENZYME      2.4.1.201
DBLINKS     PubChem: 7477
            ChEBI: 32602
ATOM        55
            1   C1y C     8.6277   -6.4983
            2   C1y C     9.3510   -6.0882
            3   O2x O     8.6264   -7.3302
            4   C1y C    10.0696   -6.5120
            5   C1y C     9.3325   -7.7383
            6   C1y C    10.0558   -7.3324
            7   O1a O    10.7838   -6.1070
            8   O1a O    10.7619   -7.7511
            9   C1b C     9.3281   -8.5611
            10  O1a O    10.0373   -8.9762
            11  N1b N     9.3586   -5.2583
            12  C5a C    10.0718   -4.8460
            13  C1a C    10.0712   -4.0232
            14  O5a O    10.7868   -5.2579
            15  O2a O     7.9236   -6.0608
            16  N1b N     5.0842   -7.7187
            17  C5a C     5.0746   -8.5477
            18  C1y C     5.7892   -5.6626
            19  C1y C     5.7892   -4.8290
            20  C1y C     6.4992   -6.0788
            21  O2a O     5.0750   -6.0642
            22  O2x O     6.4992   -4.4198
            23  C1b C     5.0784   -4.4198
            24  C1y C     7.2169   -5.6626
            25  O1a O     6.4958   -6.8936
            26  C1y C     4.3642   -6.4776
            27  C1y C     7.2169   -4.8290
            28  O2a O     4.3186   -4.8711
            29  C1y C     4.3642   -7.3070
            30  O2x O     3.6431   -6.0642
            31  O2a O     7.9236   -4.4122
            32  C1y C     3.9026   -4.1645
            33  C1y C     3.6431   -7.7232
            34  C1y C     2.9365   -6.4776
            35  R   R     8.6648   -4.7755
            36  C1y C     3.0766   -4.1680
            37  O2x O     4.3117   -3.4434
            38  C1y C     2.9365   -7.3070
            39  O1a O     3.6431   -8.5457
            40  C1b C     2.2264   -6.0642
            41  C1y C     2.6529   -3.4503
            42  N1b N     2.5850   -5.0697
            43  C1y C     3.8991   -2.7326
            44  O1a O     2.2264   -7.7128
            45  O1a O     1.5156   -6.4741
            46  C1y C     3.0697   -2.7361
            47  O1a O     1.8303   -3.4503
            48  C5a C     1.7728   -5.0594
            49  C1b C     4.3049   -2.0219
            50  O1a O     2.6598   -2.0294
            51  C1a C     1.3491   -4.3665
            52  O5a O     1.3560   -5.7908
            53  O1a O     3.8965   -1.3168
            54  O5a O     4.3512   -8.9560
            55  C1a C     5.7884   -8.9727
BOND        58
            1     1   3 1
            2     2  11 1 #Down
            3     2   4 1
            4    11  12 1
            5     3   5 1
            6    12  13 1
            7     4   6 1
            8    12  14 2
            9     1  15 1 #Up
            10    4   7 1 #Up
            11    6   8 1 #Down
            12    5   6 1
            13   16  17 1
            14   18  19 1
            15   18  20 1
            16   18  21 1 #Down
            17   19  22 1
            18   19  23 1 #Up
            19   20  24 1
            20   20  25 1 #Up
            21   26  21 1 #Up
            22   22  27 1
            23   23  28 1
            24   24  15 1 #Up
            25   26  29 1
            26   26  30 1
            27   27  31 1 #Down
            28   32  28 1 #Up
            29   29  33 1
            30   30  34 1
            31   31  35 1
            32   32  36 1
            33   32  37 1
            34   33  38 1
            35   33  39 1 #Up
            36   34  40 1 #Up
            37   36  41 1
            38   36  42 1 #Down
            39   37  43 1
            40   38  44 1 #Down
            41   40  45 1
            42   41  46 1
            43   41  47 1 #Up
            44   42  48 1
            45   43  49 1 #Up
            46   46  50 1 #Down
            47   48  51 1
            48   48  52 2
            49   24  27 1
            50   34  38 1
            51   43  46 1
            52    5   9 1 #Up
            53   49  53 1
            54   29  16 1 #Down
            55    1   2 1
            56   17  54 2
            57    9  10 1
            58   17  55 1
///
ENTRY       C04936                      Compound
NAME        alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-
            glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide;
            Neu5Ac-alpha2->3Gal-beta1->4GlcNAc-beta1->3Gal-beta1->4Glc-beta1-
            >1'Cer
FORMULA     C56H96N3O31R
REMARK      Same as: G00062
REACTION    R04656
ENZYME      2.4.99.10
DBLINKS     PubChem: 7478
            ChEBI: 36528
ATOM        91
            1   C1c C    30.9942   -9.3567
            2   C1c C    32.2001  -10.0062
            3   N1b N    30.9942   -7.9653
            4   C1b C    29.7882  -10.0525
            5   C2b C    33.4061   -9.3104
            6   O1a O    32.2465  -11.4440
            7   C5a C    32.1538   -7.2232
            8   O2a O    28.5822   -9.3567
            9   C2b C    34.6584  -10.0062
            10  O5a O    32.1538   -5.8317
            11  R   R    33.4061   -7.9189
            12  C1b C    35.8644   -9.3104
            13  C1b C    37.0703   -9.9598
            14  C1b C    38.2763   -9.2640
            15  C1b C    39.4822   -9.9598
            16  C1b C    40.6881   -9.2640
            17  C1b C    41.8942   -9.9133
            18  C1b C    43.1001   -9.2176
            19  C1b C    44.3524   -9.9133
            20  C1b C    45.5583   -9.1713
            21  C1b C    46.7644   -9.8670
            22  C1b C    47.9703   -9.1713
            23  C1b C    49.1762   -9.8670
            24  C1a C    50.3822   -9.1249
            25  C1y C    20.1406  -17.0099
            26  C1y C    20.1406  -18.4014
            27  O2a O    21.3465  -16.3142
            28  O2x O    18.9347  -16.3142
            29  C1y C    18.9347  -19.1436
            30  N1b N    21.3465  -19.0971
            31  C1y C    21.3465  -14.9227
            32  C1y C    17.7286  -17.0099
            33  C1y C    17.7286  -18.4014
            34  O1a O    18.9347  -20.5350
            35  C5a C    21.3465  -20.4886
            36  C1y C    22.5525  -14.2269
            37  C1y C    20.1406  -14.2269
            38  C1b C    16.5227  -16.3142
            39  O2a O    16.5227  -19.0971
            40  C1a C    22.5525  -21.1844
            41  O5a O    20.1406  -21.1844
            42  C1y C    22.5525  -12.8355
            43  O1a O    23.7584  -14.9227
            44  C1y C    20.1406  -12.8355
            45  O1a O    18.9347  -14.9227
            46  O1a O    16.5227  -14.9227
            47  C1y C    15.3631  -19.7929
            48  O2a O    23.7584  -12.1397
            49  O2x O    21.3465  -12.1397
            50  C1b C    18.9347  -12.1397
            51  O2x O    14.1108  -19.0971
            52  C1y C    15.3631  -21.1844
            53  C1y C    24.9644  -11.4440
            54  O1a O    18.9347  -10.7482
            55  C1y C    12.9049  -19.7929
            56  C1y C    14.1108  -21.9265
            57  O1a O    16.5227  -21.8801
            58  C1y C    24.9644  -10.0525
            59  C1y C    26.1704  -12.1397
            60  C1y C    12.9049  -21.1844
            61  C1b C    11.6989  -19.0971
            62  O2a O    14.1108  -23.2716
            63  O2x O    26.1704   -9.3567
            64  C1b C    23.8049   -9.3567
            65  C1y C    27.3763  -11.4440
            66  O1a O    26.1704  -13.5312
            67  O1a O    11.6989  -22.0901
            68  O1a O    11.6989  -17.7057
            69  C1y C    27.3763  -10.0525
            70  O1a O    22.7380  -10.2381
            71  O1a O    28.5822  -12.1397
            72  C1z C    12.3483  -24.3385
            73  O2x O    11.1887  -23.6427
            74  C1x C    12.3483  -25.6835
            75  C6a C    13.5079  -24.9414
            76  C1y C     9.9828  -24.3385
            77  C1y C    11.1887  -26.3793
            78  O6a O    14.6674  -24.2456
            79  O6a O    13.5079  -26.3329
            80  C1y C     9.9828  -25.6835
            81  O1a O    11.1887  -27.7243
            82  C1c C     8.7768  -23.5963
            83  C1c C     8.7768  -22.2048
            84  C1b C     7.5245  -21.4627
            85  O1a O     7.5245  -20.0249
            86  O1a O     7.5245  -24.3385
            87  O1a O     9.9828  -21.1827
            88  N1b N     8.7768  -26.3793
            89  C5a C     8.7768  -27.8172
            90  C1a C     7.5245  -28.5129
            91  O5a O     9.9828  -28.5129
BOND        95
            1    23  24 1
            2     1   2 1
            3     1   3 1 #Down
            4     1   4 1
            5     2   5 1
            6     2   6 1 #Up
            7     3   7 1
            8     4   8 1
            9     5   9 2
            10    7  10 2
            11    7  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   25  26 1
            25   25  27 1 #Up
            26   25  28 1
            27   26  29 1
            28   26  30 1 #Down
            29   31  27 1 #Up
            30   28  32 1
            31   29  33 1
            32   29  34 1 #Up
            33   30  35 1
            34   31  36 1
            35   31  37 1
            36   32  38 1 #Up
            37   33  39 1 #Down
            38   35  40 1
            39   35  41 2
            40   36  42 1
            41   36  43 1 #Down
            42   37  44 1
            43   37  45 1 #Up
            44   38  46 1
            45   47  39 1 #Up
            46   42  48 1 #Up
            47   42  49 1
            48   44  50 1 #Up
            49   47  51 1
            50   47  52 1
            51   53  48 1 #Down
            52   50  54 1
            53   51  55 1
            54   52  56 1
            55   52  57 1 #Down
            56   53  58 1
            57   53  59 1
            58   55  60 1
            59   55  61 1 #Up
            60   56  62 1 #Up
            61   58  63 1
            62   58  64 1 #Up
            63   59  65 1
            64   59  66 1 #Up
            65   60  67 1 #Up
            66   61  68 1
            67   63  69 1
            68   64  70 1
            69   65  71 1 #Down
            70   69   8 1 #Up
            71   32  33 1
            72   44  49 1
            73   56  60 1
            74   65  69 1
            75   72  73 1
            76   72  62 1 #Down
            77   72  74 1
            78   72  75 1 #Up
            79   73  76 1
            80   74  77 1
            81   75  78 1
            82   75  79 2
            83   76  80 1
            84   77  81 1 #Down
            85   77  80 1
            86   76  82 1
            87   82  83 1
            88   83  84 1
            89   84  85 1
            90   82  86 1 #Down
            91   83  87 1 #Up
            92   80  88 1 #Up
            93   88  89 1
            94   89  90 1
            95   89  91 2
///
ENTRY       C04937                      Compound
NAME        N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6-(N-acetyl-
            beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3)-beta-D-mannosyl-R
FORMULA     C34H57N2O26R
REACTION    R04653
ENZYME      2.4.1.143
DBLINKS     PubChem: 7479
            ChEBI: 32890
ATOM        63
            1   C1y C     1.0414   -0.9759
            2   C1y C     1.7517   -1.3931
            3   O2a O     1.0483   -0.1517
            4   O2x O     0.3241   -1.3828
            5   O2a O     2.4690   -0.9828
            6   C1y C     1.7483   -2.2172
            7   C1y C     1.0517    0.6690
            8   C1y C     0.3172   -2.2069
            9   C1y C     3.1759   -1.4138
            10  C1y C     1.0310   -2.6241
            11  O1a O     2.4621   -2.6345
            12  C1y C     0.3345    1.0828
            13  C1y C     1.7621    1.0828
            14  C1b C    -0.4000   -2.6138
            15  C1y C     3.9000   -1.0172
            16  O2x O     3.1552   -2.2345
            17  O1a O     1.0241   -3.4517
            18  C1y C     0.3345    1.9069
            19  O1a O    -0.3793    0.6690
            20  C1y C     1.7621    1.9069
            21  O1a O     2.4759    0.6690
            22  O1a O    -0.4069   -3.4414
            23  C1y C     4.6034   -1.4414
            24  N1b N     3.9172   -0.1931
            25  C1y C     3.8621   -2.6655
            26  O2x O     1.0517    2.3207
            27  C1b C    -0.3793    2.3207
            28  O2a O     2.4759    2.3207
            29  C1y C     4.5862   -2.2690
            30  O1a O     5.3241   -1.0448
            31  C5a C     4.6414    0.2069
            32  C1b C     3.8414   -3.4897
            33  O2a O    -1.0931    1.9103
            34  R   R     3.1931    1.9069
            35  O1a O     5.2897   -2.6966
            36  C1a C     5.3448   -0.2241
            37  O5a O     4.6586    1.0310
            38  O1a O     4.5483   -3.9172
            39  C1y C    -1.8207    2.3000
            40  C1y C    -2.5207    1.8621
            41  O2x O    -1.8483    3.1207
            42  O2a O    -2.4931    1.0414
            43  C1y C    -3.2483    2.2483
            44  C1y C    -2.5759    3.5103
            45  C1y C    -3.2069    0.6276
            46  C1y C    -3.2759    3.0759
            47  O1a O    -3.9483    1.8138
            48  C1b C    -2.6034    4.3379
            49  C1y C    -3.2069   -0.1966
            50  O2x O    -3.9207    1.0414
            51  O1a O    -4.0034    3.4621
            52  O1a O    -3.3310    4.7241
            53  C1y C    -3.9207   -0.6103
            54  N1b N    -2.4931   -0.6103
            55  C1y C    -4.6379    0.6276
            56  C1y C    -4.6379   -0.1966
            57  O1a O    -3.9207   -1.4345
            58  C5a C    -2.4931   -1.4345
            59  C1b C    -5.3517    1.0414
            60  O1a O    -5.3517   -0.6103
            61  C1a C    -3.2069   -1.8483
            62  O5a O    -1.7793   -1.8448
            63  O1a O    -6.0655    0.6276
BOND        67
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     9   5 1 #Up
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   10  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   15  23 1
            23   15  24 1 #Down
            24   16  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1 #Up
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1
            31   25  32 1 #Up
            32   27  33 1
            33   28  34 1
            34   29  35 1 #Down
            35   31  36 1
            36   31  37 2
            37   32  38 1
            38   39  33 1 #Down
            39   39  40 1
            40   39  41 1
            41   40  42 1 #Up
            42   40  43 1
            43   41  44 1
            44   45  42 1 #Up
            45   43  46 1
            46   43  47 1 #Up
            47   44  48 1 #Up
            48   45  49 1
            49   45  50 1
            50   46  51 1 #Down
            51   48  52 1
            52   49  53 1
            53   49  54 1 #Down
            54   50  55 1
            55   53  56 1
            56   53  57 1 #Up
            57   54  58 1
            58   55  59 1 #Up
            59   56  60 1 #Down
            60   58  61 1
            61   58  62 2
            62   59  63 1
            63    8  10 1
            64   20  26 1
            65   25  29 1
            66   44  46 1
            67   55  56 1
///
ENTRY       C04938                      Compound
NAME        N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-beta-D-
            glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide
FORMULA     C53H92N3O28R
REMARK      Same as: G00066
REACTION    R04659
ENZYME      2.4.1.149       2.4.1.163
DBLINKS     PubChem: 7480
ATOM        85
            1   C1y C    -0.9448   -0.2138
            2   C1y C    -0.9448   -0.8103
            3   O2a O    -0.4345    0.0793
            4   O2x O    -1.4586    0.0793
            5   C1y C    -1.4586   -1.1103
            6   N1b N    -0.3828   -1.3379
            7   C1y C    -0.4345    0.6690
            8   C1y C    -1.9690   -0.2138
            9   C1y C    -1.9690   -0.8103
            10  O1a O    -1.4621   -1.7000
            11  C5a C    -0.3828   -1.9276
            12  C1y C     0.0828    0.9690
            13  C1y C    -0.9414    0.9690
            14  C1b C    -2.4793    0.0793
            15  O2a O    -2.4828   -1.1035
            16  C1a C    -0.8931   -2.2207
            17  O5a O     0.1276   -2.2207
            18  C1y C     0.0828    1.5655
            19  O1a O     0.5931    0.6759
            20  C1y C    -0.9414    1.5655
            21  O1a O    -1.4552    0.6759
            22  O1a O    -2.4793    0.6690
            23  C1y C    -2.9897   -1.4000
            24  O2a O     0.5931    1.8586
            25  O2x O    -0.4345    1.8586
            26  C1b C    -1.4517    1.8586
            27  C1y C    -2.9897   -1.9931
            28  O2x O    -3.5069   -1.1035
            29  C1y C     1.1035    2.1517
            30  O1a O    -1.4517    2.4483
            31  C1y C    -3.5069   -2.2966
            32  O1a O    -2.4793   -2.2862
            33  C1y C    -4.0172   -1.4000
            34  C1y C     1.1035    2.7483
            35  C1y C     1.6138    1.8517
            36  O2a O    -3.5103   -2.8828
            37  C1y C    -4.0172   -1.9931
            38  C1b C    -4.5276   -1.1035
            39  O2x O     1.6138    3.0414
            40  C1b C     0.5966    3.0414
            41  C1y C     2.1310    2.1517
            42  O1a O     1.6138    1.2621
            43  C1y C    -4.0172   -3.1793
            44  O1a O    -4.5276   -2.2862
            45  O1a O    -4.5276   -0.5172
            46  C1y C     2.1310    2.7483
            47  O1a O     0.5966    3.6310
            48  O1a O     2.6414    1.8586
            49  C1y C    -4.0172   -3.7724
            50  O2x O    -4.5345   -2.8828
            51  O2a O     2.6414    3.0448
            52  C1y C    -4.5345   -4.0759
            53  N1b N    -3.4586   -4.3035
            54  C1y C    -5.0448   -3.1793
            55  C1b C     3.1483    3.3414
            56  C1y C    -5.0448   -3.7724
            57  O1a O    -4.5345   -4.6621
            58  C5a C    -3.4586   -4.8897
            59  C1b C    -5.5552   -2.8828
            60  C1c C     3.6586    3.0448
            61  O1a O    -5.5552   -4.0655
            62  C1a C    -3.9690   -5.1862
            63  O5a O    -2.9448   -5.1828
            64  O1a O    -5.5552   -2.2966
            65  C1c C     4.1724    3.3414
            66  N1b N     3.6586    2.4586
            67  C2b C     4.6828    3.0448
            68  O1a O     4.1724    3.9276
            69  C5a C     3.1483    2.1621
            70  C2b C     5.1931    3.3414
            71  O5a O     3.1483    1.5724
            72  R   R     2.6414    2.4586
            73  C1b C     5.7000    3.0448
            74  C1b C     6.2103    3.3414
            75  C1b C     6.7207    3.0448
            76  C1b C     6.7138    2.4552
            77  C1b C     6.2000    2.1690
            78  C1b C     6.1931    1.5793
            79  C1b C     5.6793    1.2931
            80  C1b C     5.6724    0.7034
            81  C1b C     5.1586    0.4138
            82  C1b C     5.1517   -0.1724
            83  C1b C     4.6379   -0.4621
            84  C1b C     4.6310   -1.0517
            85  C1a C     4.1172   -1.3379
BOND        89
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1 #Up
            24   18  25 1
            25   20  26 1 #Up
            26   23  27 1
            27   23  28 1
            28   29  24 1 #Down
            29   26  30 1
            30   27  31 1
            31   27  32 1 #Down
            32   28  33 1
            33   29  34 1
            34   29  35 1
            35   31  36 1 #Up
            36   31  37 1
            37   33  38 1 #Up
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   35  42 1 #Up
            42   43  36 1 #Up
            43   37  44 1 #Up
            44   38  45 1
            45   39  46 1
            46   40  47 1
            47   41  48 1 #Down
            48   43  49 1
            49   43  50 1
            50   46  51 1 #Up
            51   49  52 1
            52   49  53 1 #Down
            53   50  54 1
            54   51  55 1
            55   52  56 1
            56   52  57 1 #Up
            57   53  58 1
            58   54  59 1 #Up
            59   55  60 1
            60   56  61 1 #Down
            61   58  62 1
            62   58  63 2
            63   59  64 1
            64   60  65 1
            65   60  66 1
            66   65  67 1
            67   65  68 1
            68   66  69 1
            69   67  70 2
            70   69  71 2
            71   69  72 1
            72   70  73 1
            73   73  74 1
            74   74  75 1
            75   75  76 1
            76   76  77 1
            77   77  78 1
            78   78  79 1
            79   79  80 1
            80   80  81 1
            81   81  82 1
            82   82  83 1
            83   83  84 1
            84   84  85 1
            85    8   9 1
            86   20  25 1
            87   33  37 1
            88   41  46 1
            89   54  56 1
///
ENTRY       C04939                      Compound
NAME        N-Acetyl-D-glucosaminyl-1,6-beta-D-galactosyl-1,4-N-acetyl-beta-D-
            glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide
FORMULA     C53H92N3O28R
REMARK      Same as: G00174
REACTION    R04654
ENZYME      2.4.1.163       2.4.1.164
DBLINKS     PubChem: 7481
ATOM        85
            1   C1y C    -0.6138   -0.3966
            2   C1y C    -0.6138   -0.9241
            3   O2a O    -0.1621   -0.1345
            4   O2x O    -1.0724   -0.1345
            5   C1y C    -1.0724   -1.1931
            6   N1b N    -0.1172   -1.3966
            7   C1y C    -0.1586    0.3897
            8   C1y C    -1.5276   -0.3966
            9   C1y C    -1.5276   -0.9241
            10  O1a O    -1.0759   -1.7172
            11  C5a C    -0.1138   -1.9207
            12  C1y C     0.3000    0.6586
            13  C1y C    -0.6138    0.6586
            14  C1b C    -1.9828   -0.1345
            15  O2a O    -1.9828   -1.1862
            16  C1a C    -0.5690   -2.1828
            17  O5a O     0.3414   -2.1793
            18  C1y C     0.3000    1.1897
            19  O1a O     0.7552    0.3966
            20  C1y C    -0.6138    1.1897
            21  O1a O    -1.0690    0.4000
            22  O1a O    -1.9828    0.3897
            23  C1y C    -2.4379   -1.4483
            24  O2a O     0.7552    1.4517
            25  O2x O    -0.1586    1.4517
            26  C1b C    -1.0690    1.4517
            27  O2x O    -2.8966   -1.1862
            28  C1y C    -2.4379   -1.9793
            29  C1y C     1.2103    1.7138
            30  O1a O    -1.0690    1.9759
            31  C1y C    -3.3517   -1.4483
            32  C1y C    -2.8966   -2.2483
            33  O1a O    -1.9828   -2.2414
            34  C1y C     1.2103    2.2448
            35  C1y C     1.6655    1.4448
            36  C1b C    -3.8069   -1.1862
            37  C1y C    -3.3517   -1.9793
            38  O1a O    -2.9000   -2.7724
            39  O2x O     1.6655    2.5069
            40  C1b C     0.7552    2.5069
            41  C1y C     2.1241    1.7138
            42  O1a O     1.6621    0.9207
            43  O2a O    -4.2414   -1.4759
            44  O1a O    -3.8069   -2.2414
            45  C1y C     2.1241    2.2448
            46  O1a O     0.7552    3.0310
            47  O1a O     2.5793    1.4517
            48  C1y C    -4.6966   -1.7379
            49  O2a O     2.5759    2.5103
            50  C1y C    -4.6966   -2.2690
            51  O2x O    -5.1552   -1.4759
            52  C1b C     3.0310    2.7724
            53  C1y C    -5.1552   -2.5379
            54  N1b N    -4.1966   -2.7379
            55  C1y C    -5.6103   -1.7379
            56  C1c C     3.4862    2.5103
            57  C1y C    -5.6103   -2.2690
            58  O1a O    -5.1552   -3.0621
            59  C5a C    -4.1966   -3.2655
            60  C1b C    -6.0621   -1.4759
            61  C1c C     3.9414    2.7724
            62  N1b N     3.4862    1.9828
            63  O1a O    -6.0655   -2.5276
            64  C1a C    -4.6517   -3.5241
            65  O5a O    -3.7414   -3.5241
            66  O1a O    -6.0621   -0.9517
            67  C2b C     4.3966    2.5103
            68  O1a O     3.9414    3.2966
            69  C5a C     3.0310    1.7207
            70  C2b C     4.8517    2.7724
            71  O5a O     3.0310    1.1966
            72  R   R     2.5759    1.9828
            73  C1b C     5.3035    2.5103
            74  C1b C     5.7586    2.7724
            75  C1b C     6.2103    2.5069
            76  C1b C     6.2035    1.9828
            77  C1b C     5.7483    1.7276
            78  C1b C     5.7414    1.2034
            79  C1b C     5.2828    0.9483
            80  C1b C     5.2793    0.4207
            81  C1b C     4.8207    0.1655
            82  C1b C     4.8138   -0.3586
            83  C1b C     4.3586   -0.6138
            84  C1b C     4.3517   -1.1379
            85  C1a C     3.8931   -1.3966
BOND        89
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   23  15 1 #Up
            23   18  24 1 #Up
            24   18  25 1
            25   20  26 1 #Up
            26   23  27 1
            27   23  28 1
            28   29  24 1 #Down
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1 #Down
            33   29  34 1
            34   29  35 1
            35   31  36 1 #Up
            36   31  37 1
            37   32  38 1 #Up
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   35  42 1 #Up
            42   36  43 1
            43   37  44 1 #Up
            44   39  45 1
            45   40  46 1
            46   41  47 1 #Down
            47   48  43 1 #Up
            48   45  49 1 #Up
            49   48  50 1
            50   48  51 1
            51   49  52 1
            52   50  53 1
            53   50  54 1 #Down
            54   51  55 1
            55   52  56 1
            56   53  57 1
            57   53  58 1 #Up
            58   54  59 1
            59   55  60 1 #Up
            60   56  61 1
            61   56  62 1
            62   57  63 1 #Down
            63   59  64 1
            64   59  65 2
            65   60  66 1
            66   61  67 1
            67   61  68 1
            68   62  69 1
            69   67  70 2
            70   69  71 2
            71   69  72 1
            72   70  73 1
            73   73  74 1
            74   74  75 1
            75   75  76 1
            76   76  77 1
            77   77  78 1
            78   78  79 1
            79   79  80 1
            80   80  81 1
            81   81  82 1
            82   82  83 1
            83   83  84 1
            84   84  85 1
            85    8   9 1
            86   20  25 1
            87   32  37 1
            88   41  45 1
            89   55  57 1
///
ENTRY       C04940                      Compound
NAME        (N-Acetyl-beta-D-glucosaminyl-1,2)-alpha-D-mannosyl-1,3-(beta-N-
            acetyl-D-glucosaminyl-1,2-alpha-D-mannosyl-1,6)-beta-D-mannosyl-R
FORMULA     C34H57N2O26R
DBLINKS     PubChem: 7482
ATOM        63
            1   C1y C    -0.4690   -1.8276
            2   C1y C    -0.4690   -2.4759
            3   O2a O     0.0931   -1.5035
            4   O2x O    -1.0276   -1.5000
            5   O2a O     0.0931   -2.8000
            6   C1y C    -1.0276   -2.8000
            7   C1y C     0.0931   -0.8517
            8   C1y C    -1.5931   -1.8276
            9   C1y C     0.6552   -3.1276
            10  C1y C    -1.5931   -2.4759
            11  O1a O    -1.0276   -3.4483
            12  C1y C    -0.4690   -0.5276
            13  C1y C     0.6552   -0.5276
            14  C1b C    -2.1552   -1.5000
            15  C1y C     1.2172   -2.8034
            16  O2x O     0.6517   -3.7724
            17  O1a O    -2.1552   -2.8000
            18  C1y C    -0.4690    0.1207
            19  O1a O    -1.0310   -0.8517
            20  C1y C     0.6552    0.1207
            21  O1a O     1.2172   -0.8517
            22  O1a O    -2.7172   -1.8241
            23  C1y C     1.7793   -3.1276
            24  N1b N     1.2207   -2.1552
            25  C1y C     1.2138   -4.1000
            26  O2x O     0.0931    0.4448
            27  C1b C    -1.0310    0.4448
            28  O2a O     1.2172    0.4448
            29  C1y C     1.7793   -3.7793
            30  O1a O     2.3414   -2.8034
            31  C5a C     1.7828   -1.8310
            32  C1b C     1.2138   -4.7517
            33  O2a O    -1.0345    1.0931
            34  R   R     1.7793    0.1207
            35  O1a O     2.3379   -4.1034
            36  C1a C     2.3448   -2.1552
            37  O5a O     1.7862   -1.1828
            38  O1a O     1.7724   -5.0759
            39  C1y C    -0.2966    1.4690
            40  C1y C    -0.2931    2.1172
            41  O2x O     0.2621    1.1414
            42  O2a O    -0.8552    2.4448
            43  C1y C     0.2690    2.4414
            44  C1y C     0.8276    1.4655
            45  C1y C    -0.8586    3.0931
            46  C1y C     0.8310    2.1138
            47  O1a O     0.2690    3.0897
            48  C1b C     1.3897    1.1379
            49  C1y C    -1.4241    3.4138
            50  O2x O    -0.3034    3.4207
            51  O1a O     1.3931    2.4379
            52  O1a O     1.9517    1.4621
            53  C1y C    -1.4310    4.0621
            54  N1b N    -1.9828    3.0828
            55  C1y C    -0.3069    4.0724
            56  C1y C    -0.8724    4.3897
            57  O1a O    -1.9966    4.3793
            58  C5a C    -1.9793    2.4345
            59  C1b C     0.2517    4.4000
            60  O1a O    -0.8793    5.0414
            61  C1a C    -1.4138    2.1138
            62  O5a O    -2.5379    2.1034
            63  O1a O     0.2483    5.0517
BOND        67
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     9   5 1 #Up
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   10  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   15  23 1
            23   15  24 1 #Down
            24   16  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1 #Up
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1
            31   25  32 1 #Up
            32   27  33 1
            33   28  34 1
            34   29  35 1 #Down
            35   31  36 1
            36   31  37 2
            37   32  38 1
            38   39  33 1 #Down
            39   39  40 1
            40   39  41 1
            41   40  42 1 #Up
            42   40  43 1
            43   41  44 1
            44   45  42 1 #Up
            45   43  46 1
            46   43  47 1 #Up
            47   44  48 1 #Up
            48   45  49 1
            49   45  50 1
            50   46  51 1 #Down
            51   48  52 1
            52   49  53 1
            53   49  54 1 #Down
            54   50  55 1
            55   53  56 1
            56   53  57 1 #Up
            57   54  58 1
            58   55  59 1 #Up
            59   56  60 1 #Down
            60   58  61 1
            61   58  62 2
            62   59  63 1
            63    8  10 1
            64   20  26 1
            65   25  29 1
            66   44  46 1
            67   55  56 1
///
ENTRY       C04942                      Compound
NAME        beta-D-Mannosyl-R
FORMULA     C6H11O6R
COMMENT     R=glycoprotein
REACTION    R07259
ENZYME      2.4.1.144
DBLINKS     PubChem: 7483
            ChEBI: 12384
ATOM        13
            1   O1a O     6.8056   -4.9743
            2   C1y C     6.8056   -4.1434
            3   C1y C     6.0935   -3.7318
            4   C1y C     7.5260   -3.7318
            5   C1y C     6.0935   -2.9043
            6   O1a O     5.3773   -4.1434
            7   C1y C     7.5260   -2.9043
            8   O1a O     8.2422   -4.1434
            9   O2x O     6.8056   -2.4885
            10  C1b C     5.3773   -2.4885
            11  O2a O     8.2422   -2.4885
            12  R   R     8.9585   -2.9043
            13  O1a O     4.6585   -2.9048
BOND        13
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11   11  12 1
            12    7   9 1
            13   10  13 1
///
ENTRY       C04943                      Compound
NAME        N-Acetyl-beta-D-glucosaminyl-1,4-(N-acetyl-beta-D-glucosaminyl-1,2)-
            alpha-D-mannosyl-1,3-beta-D-mannosyl-R;
            3-(2,4-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-
            mannosyl-R
FORMULA     C28H47N2O21R
REACTION    R04662
ENZYME      2.4.1.145
DBLINKS     PubChem: 7484
ATOM        52
            1   C1y C    -0.6335   -7.0507
            2   C1y C    -1.3497   -6.6391
            3   C1y C     0.0870   -6.6391
            4   C1y C    -1.3497   -5.8116
            5   O1a O    -2.0659   -7.0507
            6   C1y C     0.0870   -5.8116
            7   N1b N     0.8031   -7.0507
            8   O2x O    -0.6335   -5.3958
            9   C1b C    -2.0659   -5.3958
            10  O2a O     0.8031   -5.3958
            11  O1a O    -2.7806   -5.8121
            12  C1y C     2.9560   -4.1568
            13  C1y C     2.9560   -4.9842
            14  O2a O     3.6681   -3.7410
            15  O2x O     2.2432   -3.7375
            16  O2a O     3.6674   -5.3946
            17  C1y C     2.2432   -5.3958
            18  C1y C     3.6681   -2.9100
            19  C1y C     1.5194   -4.1568
            20  C1y C     4.3913   -5.8073
            21  C1y C     1.5194   -4.9842
            22  O1a O     2.2432   -6.2233
            23  C1y C     2.9560   -2.4984
            24  C1y C     4.3885   -2.4984
            25  C1b C     0.8031   -3.7375
            26  C1y C     5.1057   -5.3884
            27  O2x O     4.3937   -6.6292
            28  C1y C     2.9560   -1.6710
            29  O1a O     2.2398   -2.9100
            30  C1y C     4.3885   -1.6710
            31  O1a O     5.1047   -2.9100
            32  O1a O     0.0870   -4.1533
            33  C1y C     5.8246   -5.7964
            34  N1b N     5.1010   -4.5595
            35  C1y C     5.1149   -7.0442
            36  O2x O     3.6681   -1.2552
            37  C1b C     2.2398   -1.2552
            38  O2a O     5.1047   -1.2552
            39  C1y C     5.8291   -6.6267
            40  O1a O     6.5355   -5.3755
            41  C5a C     5.8155   -4.1406
            42  C1b C     5.1214   -7.8709
            43  R   R     5.8210   -1.6710
            44  O1a O     6.5446   -7.0347
            45  O5a O     6.5386   -4.5486
            46  C1a C     5.8150   -3.3116
            47  O1a O     5.8369   -8.2790
            48  O1a O     1.5210   -1.6715
            49  O1a O    -0.6417   -7.8792
            50  C5a C     0.7958   -7.8792
            51  O5a O     0.0736   -8.2895
            52  C1a C     1.5108   -8.3021
BOND        55
            1     3   7 1 #Down
            2     4   8 1
            3     4   9 1 #Up
            4     6  10 1 #Up
            5     6   8 1
            6     9  11 1
            7    12  13 1
            8    12  14 1 #Down
            9    12  15 1
            10   13  16 1 #Up
            11   13  17 1
            12   18  14 1 #Up
            13   15  19 1
            14   20  16 1 #Up
            15   17  21 1
            16   17  22 1 #Up
            17   18  23 1
            18   18  24 1
            19   19  25 1 #Up
            20   20  26 1
            21   20  27 1
            22   21  10 1 #Down
            23   23  28 1
            24   23  29 1 #Down
            25   24  30 1
            26   24  31 1 #Up
            27   25  32 1
            28   26  33 1
            29   26  34 1 #Down
            30   27  35 1
            31   28  36 1
            32   28  37 1 #Up
            33   30  38 1 #Up
            34   33  39 1
            35   33  40 1 #Up
            36   34  41 1
            37   35  42 1 #Up
            38   38  43 1
            39   39  44 1 #Down
            40   41  45 2
            41   41  46 1
            42   42  47 1
            43   19  21 1
            44   30  36 1
            45   35  39 1
            46    1   2 1
            47   37  48 1
            48    1   3 1
            49    1  49 1 #Up
            50    2   4 1
            51    7  50 1
            52    2   5 1 #Down
            53   50  51 2
            54    3   6 1
            55   50  52 1
///
ENTRY       C04944                      Compound
NAME        6-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-
            mannosyl-R
FORMULA     C20H34NO16R
REACTION    R04665 R07258
ENZYME      2.4.1.143       2.4.1.155
DBLINKS     PubChem: 7485
            ChEBI: 17182
ATOM        38
            1   C1y C     2.3292    0.1750
            2   C1y C     2.3292   -0.6208
            3   C1y C     3.0204   -1.0167
            4   C1y C     3.7032   -0.6208
            5   C1y C     3.7032    0.1750
            6   O2x O     3.0204    0.5708
            7   O1a O     1.6441   -1.0170
            8   C1b C     1.6441    0.5712
            9   O1a O     3.0214   -1.8083
            10  O1a O     4.3888   -1.0161
            11  O2a O     4.3888    0.5703
            12  O2a O     0.9586    0.1757
            13  C1y C    -0.9792   -3.5500
            14  C1y C    -0.9792   -4.3417
            15  C1y C    -0.2921   -4.7417
            16  C1y C     0.3907   -4.3417
            17  C1y C     0.3907   -3.5500
            18  O2x O    -0.2921   -3.1542
            19  O1a O    -1.6684   -4.7420
            20  N1b N     1.0805   -4.7411
            21  C1b C    -1.6684   -3.1538
            22  O1a O    -0.2911   -5.5333
            23  O2a O     1.1013   -2.1839
            24  O1a O    -2.3539   -3.5493
            25  C5a C     1.0811   -5.5328
            26  C1a C     0.3919   -5.9292
            27  O5a O     1.7667   -5.9281
            28  C1y C    -1.1042   -0.2208
            29  C1y C    -1.1042   -1.0167
            30  C1y C    -0.4171   -1.4125
            31  C1y C     0.2657   -1.0167
            32  C1y C     0.2657   -0.2208
            33  O2x O    -0.4171    0.1750
            34  O1a O    -1.7934   -1.4129
            35  C1b C    -1.7934    0.1754
            36  O1a O    -0.4161   -2.2042
            37  O1a O    -2.4789   -0.2201
            38  R   R     5.1833    0.5708
BOND        40
            1    14  19 1 #Down
            2     3   4 1
            3    16  20 1 #Down
            4     4  10 1 #Up
            5    13  21 1 #Up
            6     4   5 1
            7    15  22 1 #Up
            8     5  11 1 #Up
            9    17  23 1 #Up
            10    5   6 1
            11   21  24 1
            12    8  12 1
            13   20  25 1
            14    6   1 1
            15   25  26 1
            16   25  27 2
            17    2   7 1 #Down
            18    1   2 1
            19    1   8 1 #Up
            20    2   3 1
            21   13  14 1
            22   14  15 1
            23   28  29 1
            24   29  30 1
            25   30  31 1
            26   31  32 1
            27   32  33 1
            28   33  28 1
            29   15  16 1
            30   29  34 1 #Down
            31   32  12 1 #Down
            32   16  17 1
            33   28  35 1 #Up
            34   17  18 1
            35   30  36 1 #Up
            36   31  23 1 #Up
            37   18  13 1
            38   35  37 1
            39    3   9 1 #Up
            40   11  38 1
///
ENTRY       C05001                      Compound
NAME        Fructose 1-phosphate(pyranose)
FORMULA     C6H13O9P
MASS        260.0297
DBLINKS     PubChem: 7488
            ChEBI: 37516
            NIKKAJI: J930.042B
ATOM        16
            1   C1z C    -0.3966    0.4862
            2   C1y C    -0.3966   -0.3448
            3   O2x O    -1.1138    0.9000
            4   C1b C     0.3138    0.0690
            5   O1a O     0.0138    1.2000
            6   C1y C    -1.1138   -0.7586
            7   O1a O     0.3207   -0.7586
            8   C1x C    -1.8345    0.4862
            9   O2b O     1.1138    0.2862
            10  C1y C    -1.8345   -0.3448
            11  O1a O    -1.1138   -1.5897
            12  P1b P     1.9414    0.2862
            13  O1a O    -2.5517   -0.7586
            14  O1c O     2.7724    0.2862
            15  O1c O     1.9414    1.1138
            16  O1c O     1.9414   -0.5448
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Either
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Down
            11    9  12 1
            12   10  13 1 #Down
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    8  10 1
///
ENTRY       C05003                      Compound
NAME        Fructose(pyranose)
FORMULA     C6H12O6
MASS        180.0634
DBLINKS     PubChem: 7489
            ChEBI: 28614
            NIKKAJI: J748.263I
ATOM        12
            1   C1z C    18.4748  -15.8897
            2   C1y C    18.4748  -17.2533
            3   O2x O    17.2871  -15.2047
            4   C1b C    19.4614  -15.3492
            5   O1a O    20.1527  -16.7129
            6   C1y C    17.2871  -17.9383
            7   O1a O    19.6563  -17.9383
            8   C1x C    16.1056  -15.8897
            9   O1a O    20.9571  -15.5440
            10  C1y C    16.1056  -17.2533
            11  O1a O    17.6326  -19.2517
            12  O1a O    15.1315  -18.2211
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Down
            11   10  12 1 #Down
            12    8  10 1
///
ENTRY       C05005                      Compound
NAME        Glycolipid
COMMENT     generic compound
REACTION    R00422 R01120 R01537 R04289
DBLINKS     PubChem: 7490
            ChEBI: 33563
///
ENTRY       C05009                      Compound
NAME        Heme-thiolate(P-450)
FORMULA     C38H37FeN6O6SR2
ENZYME      1.14.13.60 (C)  1.14.21.5 (C)
DBLINKS     PubChem: 7492
            ChEBI: 36073
ATOM        54
            1   C8y C    35.6454  -24.4544
            2   C8x C    34.4132  -24.9336
            3   N4y N    35.7823  -23.0854
            4   C8y C    36.9459  -24.9336
            5   C8y C    33.1811  -24.4544
            6   C8y C    37.0145  -22.8116
            7   C8y C    37.7674  -23.9069
            8   C8y C    32.0174  -25.0705
            9   N5x N    32.9757  -23.1539
            10  C8x C    37.4936  -21.5794
            11  N4y N    32.9073  -20.2789
            12  C8y C    31.0591  -24.1806
            13  C8y C    31.6752  -22.9485
            14  C8y C    37.0145  -20.4158
            15  C8y C    33.0442  -18.9783
            16  C8y C    31.6067  -20.4842
            17  C8x C    31.1275  -21.7164
            18  C8y C    37.6305  -19.1837
            19  N5x N    35.7138  -20.2105
            20  C8y C    31.8805  -18.3622
            21  C8x C    34.2763  -18.2937
            22  C8y C    30.9222  -19.3205
            23  C8y C    36.6722  -18.2937
            24  C8y C    35.5084  -18.9098
            25  C2b C    31.8120  -17.0616
            26  C1a C    29.6216  -19.3205
            27  C1a C    36.6722  -16.9248
            28  C2a C    32.9757  -16.3771
            29  C2b C    38.9311  -18.9783
            30  C2a C    39.8209  -20.0735
            31  C1b C    36.9459  -26.3026
            32  C1b C    38.1097  -27.0556
            33  C6a C    38.1097  -28.4931
            34  O6a O    39.3418  -29.1776
            35  O6a O    36.8775  -29.1776
            36  C1b C    31.9490  -26.3711
            37  C1b C    30.7852  -26.9872
            38  C6a C    30.7168  -28.2878
            39  O6a O    29.5531  -28.9038
            40  O6a O    31.8805  -28.9723
            41  C1a C    29.6900  -24.2491
            42  C1a C    38.9995  -23.9753
            43  Z   Fe   34.2763  -21.7164
            44  C1b C    41.7376  -21.9217
            45  C1c C    42.9698  -21.2372
            46  N1b N    44.1334  -21.9217
            47  C5a C    42.9698  -19.8682
            48  N1b N    44.2019  -19.1837
            49  O5a O    41.8061  -19.1837
            50  C5a C    44.1334  -23.2908
            51  R   R    44.2019  -17.8146
            52  R   R    45.2971  -23.9753
            53  O5a O    42.9013  -23.9753
            54  S2a S    38.6355  -20.8829
BOND        59
            1    11  16 1
            2    13  17 2
            3    14  18 1
            4    14  19 2
            5    15  20 2
            6    15  21 1
            7    16  22 2
            8    18  23 2
            9    19  24 1
            10   20  25 1
            11   22  26 1
            12   23  27 1
            13    6   7 1
            14   12  13 1
            15   16  17 1
            16   20  22 1
            17   21  24 2
            18   23  24 1
            19   25  28 2
            20   18  29 1
            21   29  30 2
            22    1   2 2
            23    4  31 1
            24    1   3 1
            25   31  32 1
            26    1   4 1
            27   32  33 1
            28    2   5 1
            29   33  34 2
            30    3   6 1
            31   33  35 1
            32    4   7 2
            33    8  36 1
            34    5   8 1
            35   36  37 1
            36    5   9 2
            37   37  38 1
            38    6  10 2
            39   38  39 1
            40    8  12 2
            41   38  40 2
            42    9  13 1
            43   12  41 1
            44   10  14 1
            45    7  42 1
            46   11  15 1
            47   11  43 1
            48    3  43 1
            49   45  44 1 #Up
            50   45  46 1
            51   45  47 1
            52   47  48 1
            53   47  49 2
            54   46  50 1
            55   48  51 1
            56   50  52 1
            57   50  53 2
            58   44  54 1
            59   43  54 1
///
ENTRY       C05010                      Compound
NAME        His-Leu
FORMULA     C12H20N4O3
MASS        268.1535
DBLINKS     CAS: 7763-65-7
            PubChem: 7493
            NIKKAJI: J151.040A
ATOM        19
            1   C8y C    -1.9379    0.2034
            2   C1b C    -1.3414    0.6379
            3   C8x C    -1.9379   -0.5448
            4   N4x N    -2.6483    0.4241
            5   C1c C    -0.7345    0.2241
            6   N5x N    -2.6483   -0.7862
            7   C8x C    -3.0862   -0.1966
            8   C5a C    -0.0310    0.4724
            9   N1a N    -0.7414   -0.5690
            10  N1b N     0.5172   -0.0552
            11  O5a O    -0.0310    1.2034
            12  C1c C     1.5103   -0.3276
            13  C1b C     2.1379    0.0276
            14  C6a C     1.5138   -1.0862
            15  C1c C     2.1448    0.8034
            16  O6a O     0.8690   -1.4655
            17  O6a O     2.1655   -1.4483
            18  C1a C     2.7448    1.2448
            19  C1a C     1.5345    1.2414
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   15  19 1
            19    6   7 2
///
ENTRY       C05011                      Compound
NAME        Hydroxytamoxifen;
            4-Hydroxytamoxifen
FORMULA     C26H29NO2
MASS        387.2198
REACTION    R08267 R08269
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.14.14.1
DBLINKS     CAS: 68047-06-3
            PubChem: 7494
            PDB-CCD: OHT
            NIKKAJI: J370.403C
ATOM        29
            1   C2c C    33.2500  -18.0600
            2   C2c C    33.2500  -16.6600
            3   C8y C    34.4400  -18.7600
            4   C8y C    31.9900  -18.8300
            5   C8y C    34.4400  -15.9600
            6   C1b C    31.9900  -16.0300
            7   C8x C    34.4400  -20.1600
            8   C8x C    35.6300  -18.0600
            9   C8x C    32.0600  -20.2300
            10  C8x C    30.8000  -18.1300
            11  C8x C    34.4400  -14.5600
            12  C8x C    35.6300  -16.6600
            13  C1a C    30.8000  -16.7300
            14  C8x C    35.7000  -20.8600
            15  C8x C    36.8900  -18.7600
            16  C8x C    30.8700  -20.9300
            17  C8x C    29.6100  -18.8300
            18  C8x C    35.6300  -13.8600
            19  C8x C    36.8200  -15.9600
            20  C8y C    36.8900  -20.1600
            21  C8y C    29.6100  -20.2300
            22  C8x C    36.8200  -14.5600
            23  O2a O    38.0800  -20.8600
            24  O1a O    28.4200  -20.9300
            25  C1b C    39.3400  -20.0900
            26  C1b C    40.5300  -20.7900
            27  N1c N    41.7200  -20.0900
            28  C1a C    42.9800  -20.7900
            29  C1a C    41.7200  -18.6900
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   15  20 2
            30   17  21 2
            31   19  22 2
///
ENTRY       C05016                      Compound
NAME        L-Glutamate methylester
FORMULA     C6H11NO4
MASS        161.0688
DBLINKS     PubChem: 7495
            NIKKAJI: J441.103J
ATOM        11
            1   C1c C     0.2621   -0.3448
            2   C1b C    -0.3586    0.0724
            3   C7a C     0.9586   -0.0966
            4   N1a N     0.2517   -1.2034
            5   C1b C    -1.0586   -0.1793
            6   O7a O     1.5690   -0.5276
            7   O6a O     0.9586    0.6414
            8   C6a C    -1.5276    0.4034
            9   C1a C     2.4724   -0.1552
            10  O6a O    -2.2586    0.2759
            11  O6a O    -1.2690    1.1103
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    8  11 2
///
ENTRY       C05021                      Compound
NAME        N-Acetyl-beta-D-galactosamine
FORMULA     C8H15NO6
MASS        221.0899
DBLINKS     PubChem: 7497
            ChEBI: 28497
            NIKKAJI: J1.797.265K
ATOM        15
            1   C1y C     0.3586    0.0276
            2   C1y C    -0.3379   -0.3759
            3   C1y C     0.3586    0.8276
            4   N1b N     0.9724   -0.5759
            5   C1y C    -1.0241    0.0276
            6   O1a O    -0.3345   -1.1724
            7   O2x O    -0.3379    1.2310
            8   O1a O     1.0552    1.2310
            9   C5a C     1.7621   -1.0103
            10  C1y C    -1.0241    0.8276
            11  O1a O    -1.7138   -0.3759
            12  C1a C     2.5345   -0.6103
            13  O5a O     1.7690   -1.9862
            14  C1b C    -1.7138    1.2310
            15  O1a O    -2.3241    0.7069
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15    7  10 1
///
ENTRY       C05026                      Compound
NAME        N3-Metyladenine
FORMULA     C6H9N5
MASS        151.0858
DBLINKS     PubChem: 7498
            NIKKAJI: J2.754.594G
ATOM        11
            1   C8y C     0.1793    0.4483
            2   C8y C     0.1793   -0.3069
            3   C1y C    -0.4793    0.8241
            4   N5x N     1.4931    0.4483
            5   N1y N    -0.4793   -0.6931
            6   N4x N     0.8345   -0.6897
            7   N2x N    -1.1276    0.4483
            8   N1a N    -0.4793    1.5759
            9   C8x C     1.4931   -0.3069
            10  C2x C    -1.1276   -0.3069
            11  C1a C    -0.4793   -1.4414
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6   9 1
            12    7  10 2
///
ENTRY       C05028                      Compound
NAME        Norethindrone;
            19-Norethisterone;
            19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one
FORMULA     C20H26O2
MASS        298.1933
REMARK      Same as: D00182
DBLINKS     CAS: 68-22-4
            PubChem: 7499
            ChEBI: 7627
            LIPIDMAPS: LMST02030097
            LipidBank: SST0272
            PDB-CCD: NDR
            3DMET: B01805
            NIKKAJI: J1.416H
ATOM        22
            1   C1y C    26.8452  -17.3412
            2   C1z C    26.8512  -15.9656
            3   C1y C    25.6547  -18.0321
            4   C1x C    29.2262  -17.3473
            5   C1z C    28.0417  -15.2747
            6   C1x C    25.6484  -15.2810
            7   C1a C    26.8019  -14.4420
            8   C1y C    24.4702  -17.3536
            9   C1x C    25.5970  -19.4015
            10  C1x C    29.2324  -15.9718
            11  C3b C    29.1954  -14.5962
            12  O1a O    28.0357  -13.5161
            13  C1x C    24.5279  -15.9779
            14  C1y C    23.2921  -18.0384
            15  C1x C    24.4826  -20.0800
            16  C3a C    30.3488  -13.9116
            17  C2y C    23.2921  -19.3954
            18  C1x C    22.1200  -17.3720
            19  C2x C    22.1200  -20.0800
            20  C1x C    20.9542  -18.0384
            21  C5x C    20.9542  -19.3954
            22  O5x O    19.7884  -20.0616
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    5  12 1 #Up
            12    6  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 3
            16   14  17 1
            17   14  18 1
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22    5  10 1
            23    8  13 1
            24   15  17 1
            25   20  21 1
///
ENTRY       C05031                      Compound
NAME        O6-Methyl-2'-deoxyguanosine
FORMULA     C11H15N5O4
MASS        281.1124
DBLINKS     PubChem: 7501
            NIKKAJI: J366.857F
ATOM        20
            1   N4y N     1.5517    0.2414
            2   C8y C     0.2414    0.2414
            3   C1y C     1.1310   -1.1862
            4   C8x C     1.5517    1.0000
            5   C8y C     0.2414    1.0000
            6   N5x N    -0.4172   -0.1414
            7   O2x O     0.5138   -0.7379
            8   C1x C     0.9138   -1.8897
            9   N5x N     0.8966    1.3828
            10  C8y C    -0.4172    1.3759
            11  C8y C    -1.0655    0.2414
            12  C1y C    -0.0828   -1.1724
            13  C1y C     0.1517   -1.8897
            14  N5x N    -1.0655    1.0000
            15  O2a O    -0.4207    2.1276
            16  N1a N    -1.7172   -0.1276
            17  C1b C    -0.6172   -0.6414
            18  O1a O    -0.2793   -2.5000
            19  C1a C     0.2276    2.5035
            20  O1a O    -1.3414   -0.8345
BOND        22
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   15  19 1
            19   17  20 1
            20    5   9 1
            21   11  14 1
            22   12  13 1
///
ENTRY       C05034                      Compound
NAME        Peptide(-Arg)
FORMULA     C8H16N5O3R(C2H2NOR)n
DBLINKS     PubChem: 7502
ATOM        22
            1   C1c C     2.1172   -0.4517
            2   N1b N     1.4379   -0.9690
            3   C1b C     2.1000    0.3690
            4   C6a C     2.7862   -0.9172
            5   C5a C    -0.0241   -0.4414
            6   C1b C     1.4276    0.8379
            7   O6a O     2.7862   -1.7379
            8   O6a O     3.5448   -0.4724
            9   C1c C    -0.7379   -0.8517
            10  O5a O    -0.0276    0.3793
            11  C1b C     1.6414    1.6241
            12  N1b N    -1.6724   -0.5621
            13  R   R    -0.7379   -1.6724
            14  N1b N     1.0655    2.2000
            15  C5a C    -2.7690   -0.9690
            16  C2c C     1.4241    2.9414
            17  C1c C    -3.4759   -0.5621
            18  O5a O    -2.7690   -1.7897
            19  N1a N     0.9862    3.6034
            20  N2a N     2.1379    2.9414
            21  N1a N    -4.1897   -0.9690
            22  R   R    -3.4759    0.2586
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   17  22 1 #Up
BRACKET     1    -2.3483   -1.2034   -2.3483   -0.2828
            1     0.5517   -0.2138    0.5517   -1.1207
            1  n
  ORIGINAL  1    5   9  10  12  13
  REPEAT    1
///
ENTRY       C05035                      Compound
NAME        Peptide(-Leu)
FORMULA     C8H15N2O3R(C2H2NOR)n
DBLINKS     PubChem: 7503
ATOM        19
            1   C1c C     1.7897    0.0034
            2   N1b N     1.0724   -0.4138
            3   C1b C     1.7862    0.8310
            4   C6a C     2.5000   -0.4103
            5   C5a C     0.0172    0.0000
            6   C1c C     2.5000    1.2448
            7   O6a O     2.5035   -1.2379
            8   O6a O     3.2172    0.0103
            9   C1c C    -0.6966   -0.4172
            10  O5a O     0.0172    0.8276
            11  C1a C     2.4966    2.0759
            12  C1a C     3.2207    0.8345
            13  N1b N    -1.4103   -0.0069
            14  R   R    -0.6931   -1.2483
            15  C5a C    -2.4207   -0.4207
            16  C1c C    -3.1310   -0.0103
            17  O5a O    -2.4172   -1.2517
            18  N1a N    -3.8483   -0.4276
            19  R   R    -3.1345    0.8207
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   13  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   16  19 1 #Up
BRACKET     1    -2.0483   -0.6103   -2.0483    0.2172
            1     0.3724    0.2276    0.3724   -0.6103
            1  n
  ORIGINAL  1    5   9  10  13  14
  REPEAT    1
///
ENTRY       C05036                      Compound
NAME        Peptide(-Lys)
FORMULA     C8H16N3O3R(C2H2NOR)n
DBLINKS     PubChem: 7504
ATOM        20
            1   C1c C     2.0103   -0.2138
            2   N1b N     1.2931   -0.6276
            3   C1b C     2.0103    0.6172
            4   C6a C     2.7207   -0.6276
            5   C5a C     0.2379   -0.2138
            6   C1b C     1.2897    1.0276
            7   O6a O     2.7207   -1.4586
            8   O6a O     3.4414   -0.2138
            9   C1c C    -0.4759   -0.6276
            10  O5a O     0.2379    0.6172
            11  C1b C     1.2897    1.8586
            12  N1b N    -1.1897   -0.2138
            13  R   R    -0.4759   -1.4586
            14  C1b C     0.5724    2.2759
            15  C5a C    -2.2000   -0.6276
            16  N1a N     0.5724    3.1034
            17  C1c C    -2.9138   -0.2138
            18  O5a O    -2.2000   -1.4586
            19  N1a N    -3.6276   -0.6276
            20  R   R    -2.9138    0.6172
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   17  19 1
            19   17  20 1 #Up
BRACKET     1    -1.8172   -0.8103   -1.8172    0.0276
            1     0.6000    0.0276    0.6000   -0.8103
            1  n
  ORIGINAL  1    5   9  10  12  13
  REPEAT    1
///
ENTRY       C05037                      Compound
NAME        Peptide(-Phe)
FORMULA     C13H15N3O4R2
DBLINKS     PubChem: 7505
ATOM        22
            1   C8y C     1.6276    0.9483
            2   C1b C     0.9103    0.5276
            3   C8x C     2.3414    0.5310
            4   C8x C     1.6241    1.7759
            5   C1c C     0.9138   -0.3000
            6   C8x C     3.0586    0.9483
            7   C8x C     2.3379    2.1897
            8   N1b N     0.1966   -0.7138
            9   C6a C     1.6310   -0.7069
            10  C8x C     3.0552    1.7793
            11  C5a C    -0.5207   -0.3034
            12  O6a O     1.6310   -1.5379
            13  O6a O     2.3414   -0.2931
            14  C1c C    -1.2379   -0.7172
            15  O5a O    -0.5207    0.5241
            16  N1b N    -1.9517   -0.3069
            17  R   R    -1.2345   -1.5448
            18  C5a C    -2.6690   -0.7207
            19  C1c C    -3.3828   -0.3138
            20  O5a O    -2.6690   -1.5517
            21  N1a N    -4.1000   -0.7241
            22  R   R    -3.3828    0.5172
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   11  15 2
            15   14  16 1
            16   14  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   19  22 1 #Up
            22    7  10 1
///
ENTRY       C05038                      Compound
NAME        Peptide(-Trp)
FORMULA     C15H16N4O4R2
DBLINKS     PubChem: 7506
ATOM        25
            1   C8y C     0.9793    1.3483
            2   C8y C     1.2034    0.5897
            3   C8y C     0.1793    1.3517
            4   C8x C     1.4000    2.0172
            5   C1b C     1.9310    0.3172
            6   C8x C     0.5414    0.1552
            7   N4x N    -0.0793    0.6414
            8   C8x C    -0.1931    2.0517
            9   C8x C     0.9759    2.7483
            10  C1c C     1.9448   -0.6552
            11  C8x C     0.2172    2.7414
            12  N1b N     1.2345   -1.0724
            13  C6a C     2.5966   -1.0931
            14  C5a C    -0.1759   -0.5655
            15  O6a O     2.6034   -1.9586
            16  O6a O     3.2655   -0.7138
            17  C1c C    -0.8586   -0.9621
            18  O5a O    -0.1793    0.0966
            19  N1b N    -1.7621   -0.6828
            20  R   R    -0.8586   -1.7552
            21  C5a C    -2.4448   -1.0793
            22  C1c C    -3.1310   -0.6828
            23  O5a O    -2.4448   -1.8655
            24  N1a N    -3.8138   -1.0793
            25  R   R    -3.1310    0.1069
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   17  19 1
            19   17  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1 #Up
            25    6   7 1
            26    9  11 1
///
ENTRY       C05039                      Compound
NAME        Peptide(-Tyr)
FORMULA     C11H13N2O4R(C2H2NOR)n
DBLINKS     PubChem: 7507
ATOM        23
            1   C8y C     1.9172    0.9345
            2   C1b C     1.2000    0.5172
            3   C8x C     2.6276    0.5207
            4   C8x C     1.9103    1.7621
            5   C1c C     1.2000   -0.3103
            6   C8x C     3.3448    0.9414
            7   C8x C     2.6241    2.1759
            8   N1b N     0.4862   -0.7241
            9   C6a C     1.9172   -0.7172
            10  C8y C     3.3448    1.7690
            11  C5a C    -0.5655   -0.3172
            12  O6a O     1.9207   -1.5448
            13  O6a O     2.6310   -0.3034
            14  O1a O     4.0621    2.1828
            15  C1c C    -1.2828   -0.7241
            16  O5a O    -0.5655    0.5138
            17  N1b N    -2.0000   -0.3172
            18  R   R    -1.2793   -1.5586
            19  C5a C    -3.0035   -0.7310
            20  C1c C    -3.7207   -0.3241
            21  O5a O    -3.0000   -1.5586
            22  N1a N    -4.4345   -0.7379
            23  R   R    -3.7207    0.5069
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   15  17 1
            17   15  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 1 #Up
            23    7  10 1
BRACKET     1    -2.6276   -0.9103   -2.6276   -0.0724
            1    -0.1897   -0.0724   -0.1897   -0.9103
            1  n
  ORIGINAL  1   11  15  16  17  18
  REPEAT    1
///
ENTRY       C05042                      Compound
NAME        Phosphinothricin;
            2-Amino-4-(hydroxymethylphosphinyl)butanoic acid
FORMULA     C5H12NO4P
MASS        181.0504
REACTION    R08874 R08938
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
ENZYME      2.3.1.183
DBLINKS     CAS: 51276-47-2
            PubChem: 7508
            ChEBI: 52136
            KNApSAcK: C00000797
            NIKKAJI: J8.581B
ATOM        11
            1   P1a P    -1.1241    0.1759
            2   C1b C    -0.3759    0.1759
            3   C1a C    -1.8759    0.1759
            4   O1c O    -1.1241   -0.5724
            5   O3b O    -1.1241    0.9276
            6   C1b C     0.0000   -0.4724
            7   C1c C     0.7517   -0.4724
            8   C6a C     1.1241    0.1759
            9   N1a N     1.1241   -1.1207
            10  O6a O     1.8759    0.1759
            11  O6a O     0.7483    0.8241
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
///
ENTRY       C05046                      Compound
NAME        Protein(Arg,Arg-Pro)
DBLINKS     PubChem: 7510
///
ENTRY       C05047                      Compound
NAME        Protein(Arg-,Lys-,Phe-)
DBLINKS     PubChem: 7511
///
ENTRY       C05048                      Compound
NAME        Protein(Gly-,Ala-,Val-,Leu-,Ile-)
DBLINKS     PubChem: 7512
///
ENTRY       C05049                      Compound
NAME        Protein(Phe-,Leu)
DBLINKS     PubChem: 7513
///
ENTRY       C05052                      Compound
NAME        Ribulose
FORMULA     C5H10O5
MASS        150.0528
DBLINKS     CAS: 488-84-6
            PubChem: 7514
            ChEBI: 28721
            KNApSAcK: C00001131
            NIKKAJI: J6.034H
ATOM        10
            1   C1c C    -0.2241   -0.0034
            2   C1c C    -0.2241   -0.7517
            3   C5a C    -0.2241    0.7483
            4   O1a O     0.4793    0.0103
            5   C1b C    -0.2241   -1.5035
            6   O1a O     0.5621   -0.7414
            7   C1b C    -0.2241    1.4966
            8   O5a O     0.5241    0.7483
            9   O1a O    -0.8724   -1.8759
            10  O1a O     0.4241    1.8724
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     7  10 1
///
ENTRY       C05056                      Compound
NAME        cis-2-Enoyl-CoA
FORMULA     C24H37N7O17P3SR
DBLINKS     PubChem: 7515
ATOM        53
            1   N4y N     0.8517    2.7379
            2   C1y C     0.5414    1.4345
            3   C8y C    -0.4586    2.7379
            4   C8x C     0.8552    3.4966
            5   C1y C     0.3138    0.7310
            6   O2x O    -0.0793    1.8828
            7   C8y C    -0.4586    3.4966
            8   N5x N    -1.1172    2.3552
            9   N5x N     0.1966    3.8793
            10  C1y C    -0.4517    0.7310
            11  O1a O     0.7552    0.1241
            12  C1y C    -0.6897    1.4448
            13  C8y C    -1.1172    3.8724
            14  C8x C    -1.7655    2.7379
            15  O2b O    -0.8345    0.1931
            16  C1b C    -1.3931    1.6655
            17  N5x N    -1.7655    3.4966
            18  N1a N    -1.1172    4.6207
            19  P1b P    -1.6345    0.1966
            20  O2b O    -2.4172    1.1828
            21  O1c O    -1.6241    0.8690
            22  O1c O    -2.3655    0.1793
            23  O1c O    -1.6379   -0.5552
            24  P1b P    -3.6138    1.1690
            25  O2c O    -3.6138   -0.4207
            26  O1c O    -3.6069    1.9276
            27  O1c O    -4.3690    1.1828
            28  P1b P    -3.6103   -1.9483
            29  O2b O    -2.8276   -1.9345
            30  O1c O    -3.6241   -2.8345
            31  O1c O    -4.3621   -1.9345
            32  C1b C    -2.1828   -1.5586
            33  C1d C    -1.5310   -1.9345
            34  C1c C    -0.8828   -1.5586
            35  C1a C    -1.5414   -2.6103
            36  C1a C    -1.5483   -1.1586
            37  C5a C    -0.2345   -1.9345
            38  O1a O    -0.8828   -0.8103
            39  N1b N     0.4172   -1.5586
            40  O5a O    -0.2345   -2.6828
            41  C1b C     1.0655   -1.9345
            42  C1b C     1.7138   -1.5586
            43  C5a C     2.3655   -1.9345
            44  N1b N     3.0138   -1.5586
            45  O5a O     2.3655   -2.6828
            46  C1b C     3.6621   -1.9345
            47  C1b C     4.3138   -1.5586
            48  S2a S     4.9621   -1.9345
            49  C5a C     5.6138   -1.5586
            50  C2b C     6.2621   -1.9345
            51  O5a O     5.6103   -0.8069
            52  C2b C     7.0414   -1.9483
            53  R   R     7.6724   -1.5621
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1
///
ENTRY       C05057                      Compound
NAME        cis-3-Enoyl-CoA
FORMULA     C25H39N7O17P3SR
DBLINKS     PubChem: 7516
            ChEBI: 27773
ATOM        54
            1   N4y N     0.6828    2.6862
            2   C1y C     0.3793    1.4207
            3   C8y C    -0.5931    2.6862
            4   C8x C     0.6828    3.4241
            5   O2x O    -0.2241    1.8586
            6   C1y C     0.1586    0.7379
            7   C8y C    -0.5931    3.4241
            8   N5x N    -1.2310    2.3138
            9   N5x N     0.0448    3.7931
            10  C1y C    -0.8172    1.4310
            11  C1y C    -0.5828    0.7379
            12  O1a O     0.5862    0.1483
            13  C8y C    -1.2310    3.7862
            14  C8x C    -1.8621    2.6862
            15  C1b C    -1.4966    1.6448
            16  O2b O    -0.9586    0.2138
            17  N5x N    -1.8621    3.4241
            18  N1a N    -1.2310    4.5138
            19  O2b O    -2.4931    1.1759
            20  P1b P    -1.7310    0.2207
            21  P1b P    -3.6552    1.1621
            22  O1c O    -1.7241    0.8724
            23  O1c O    -2.4448    0.2034
            24  O1c O    -1.7379   -0.5138
            25  O2c O    -3.6552   -0.3793
            26  O1c O    -3.6517    1.9000
            27  O1c O    -4.3862    1.1759
            28  P1b P    -3.6517   -1.8655
            29  O2b O    -2.8931   -1.8483
            30  O1c O    -3.6655   -2.7276
            31  O1c O    -4.3828   -1.8517
            32  C1b C    -2.2655   -1.4862
            33  C1d C    -1.6345   -1.8517
            34  C1c C    -1.0035   -1.4862
            35  C1a C    -1.6414   -2.5069
            36  C1a C    -1.6483   -1.0966
            37  C5a C    -0.3724   -1.8517
            38  O1a O    -1.0035   -0.7586
            39  N1b N     0.2586   -1.4862
            40  O5a O    -0.3724   -2.5793
            41  C1b C     0.8897   -1.8517
            42  C1b C     1.5207   -1.4862
            43  C5a C     2.1483   -1.8483
            44  N1b N     2.7793   -1.4862
            45  O5a O     2.1517   -2.5793
            46  C1b C     3.4103   -1.8483
            47  C1b C     4.0414   -1.4862
            48  S2a S     4.6724   -1.8483
            49  C5a C     5.3035   -1.4862
            50  C1b C     5.9345   -1.8483
            51  O5a O     5.3035   -0.7586
            52  C2b C     6.5655   -1.4828
            53  C2b C     7.2931   -1.4828
            54  R   R     7.8897   -1.8621
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 2
            53   53  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C05058                      Compound
NAME        m-Aminophenol;
            3-Aminophenol;
            3-Hydroxyaniline
FORMULA     C6H7NO
MASS        109.0528
DBLINKS     CAS: 591-27-5
            PubChem: 7517
            ChEBI: 28924
            NIKKAJI: J1.644F
ATOM        8
            1   C8x C     0.4931    0.2862
            2   C8y C     0.4931   -0.4724
            3   C8y C    -0.1655    0.6621
            4   C8x C    -0.1655   -0.8552
            5   N1a N     1.1414   -0.8448
            6   C8x C    -0.8138    0.2862
            7   O1a O    -0.1690    1.4103
            8   C8x C    -0.8138   -0.4724
BOND        8
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 2
            8     6   8 1
///
ENTRY       C05060                      Compound
NAME        o-Benzosemiquinone;
            2-Hydroxyphenoxy radical
FORMULA     C6H5O2
MASS        109.029
DBLINKS     PubChem: 7518
            NIKKAJI: J520.002D
ATOM        8
            1   C8y C     6.3340   -6.1167
            2   C8y C     5.1132   -5.4202
            3   C8x C     6.3340   -7.5231
            4   O1a O     7.5357   -5.4137
            5   C8x C     3.9116   -6.1167
            6   O1a O     5.1132   -4.0268
            7   C8x C     5.1132   -8.2324
            8   C8x C     3.9116   -7.5231
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     5   8 2
            8     7   8 1
///
ENTRY       C05067                      Compound
NAME        trans-3-Enoyl-CoA
FORMULA     C25H39N7O17P3SR
REACTION    R07314
ENZYME      4.2.1.17
DBLINKS     PubChem: 7520
            ChEBI: 27700
ATOM        54
            1   N4y N     0.6862    2.7000
            2   C1y C     0.3828    1.4276
            3   C8y C    -0.5931    2.7000
            4   C8x C     0.6897    3.4414
            5   O2x O    -0.2207    1.8655
            6   C1y C     0.1621    0.7414
            7   C8y C    -0.5931    3.4414
            8   N5x N    -1.2345    2.3241
            9   N5x N     0.0483    3.8103
            10  C1y C    -0.8172    1.4379
            11  C1y C    -0.5862    0.7414
            12  O1a O     0.5931    0.1483
            13  C8y C    -1.2345    3.8069
            14  C8x C    -1.8690    2.7000
            15  C1b C    -1.5035    1.6552
            16  O2b O    -0.9621    0.2172
            17  N5x N    -1.8690    3.4414
            18  N1a N    -1.2379    4.5379
            19  O2b O    -2.5035    1.1793
            20  P1b P    -1.7379    0.2207
            21  P1b P    -3.6724    1.1690
            22  O1c O    -1.6828    0.9172
            23  O1c O    -2.4552    0.2034
            24  O1c O    -1.7448   -0.5138
            25  O2c O    -3.6724   -0.3828
            26  O1c O    -3.6655    1.9069
            27  O1c O    -4.4069    1.1793
            28  P1b P    -3.6690   -1.8759
            29  O2b O    -2.9069   -1.8586
            30  O1c O    -3.6828   -2.7414
            31  O1c O    -4.4034   -1.8621
            32  C1b C    -2.2759   -1.4931
            33  C1d C    -1.6414   -1.8621
            34  C1c C    -1.0069   -1.4931
            35  C1a C    -1.6276   -2.5414
            36  C1a C    -1.6552   -1.1035
            37  C5a C    -0.3724   -1.8586
            38  O1a O    -1.0069   -0.7621
            39  N1b N     0.2621   -1.4931
            40  O5a O    -0.3724   -2.5931
            41  C1b C     0.8931   -1.8586
            42  C1b C     1.5276   -1.4931
            43  C5a C     2.1621   -1.8586
            44  N1b N     2.7966   -1.4931
            45  O5a O     2.1621   -2.5931
            46  C1b C     3.4310   -1.8586
            47  C1b C     4.0655   -1.4931
            48  S2a S     4.6966   -1.8586
            49  C5a C     5.3310   -1.4931
            50  C1b C     5.9655   -1.8586
            51  O5a O     5.3310   -0.7621
            52  C2b C     6.6000   -1.4931
            53  C2b C     7.2345   -1.8586
            54  R   R     7.8690   -1.4931
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 2
            53   53  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C05071                      Compound
NAME        Chlorsulfuron
FORMULA     C12H12ClN5O4S
MASS        357.0299
ENZYME      2.2.1.6 (I)
DBLINKS     CAS: 64902-72-3
            PubChem: 7521
            PDB-CCD: 1CS
            NIKKAJI: J20.653I
ATOM        23
            1   C8y C    -2.3517   -0.2034
            2   S4a S    -1.6414   -0.1931
            3   C8y C    -2.7138    0.4586
            4   C8x C    -2.7345   -0.8552
            5   N1b N    -0.8517   -0.2034
            6   O3c O    -1.6448   -0.9966
            7   O3c O    -1.6448    0.6241
            8   C8x C    -3.4759    0.4621
            9   X   Cl   -2.3310    1.1035
            10  C8x C    -3.4862   -0.8483
            11  C5a C     0.1414    0.2172
            12  C8x C    -3.8621   -0.1897
            13  N1b N     0.9862   -0.1690
            14  O5a O     0.1379    0.9655
            15  C8y C     1.7379   -0.1690
            16  N5x N     2.1138    0.4897
            17  N5x N     2.1241   -0.8207
            18  C8y C     2.8759    0.4966
            19  C8y C     2.8724   -0.8345
            20  N5x N     3.2483   -0.1586
            21  O2a O     3.2517    1.1483
            22  C1a C     3.2483   -1.4828
            23  C1a C     4.0000    1.1483
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   21  23 1
            23   10  12 1
            24   19  20 1
///
ENTRY       C05073                      Compound
NAME        Coumermycin A1;
            Coumermycin
FORMULA     C55H59N5O20
MASS        1109.3753
REMARK      Same as: D02333
REACTION    R06768
PATHWAY     ko00401  Novobiocin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      5.99.1.3 (I)
DBLINKS     CAS: 4434-05-3
            PubChem: 7522
            KNApSAcK: C00002461
            3DMET: B01806
            NIKKAJI: J31.903A
ATOM        80
            1   C8y C    44.4186  -24.9855
            2   C8y C    44.4186  -26.3562
            3   C8x C    45.5838  -27.0416
            4   C8x C    46.8175  -26.3562
            5   C8y C    46.8175  -24.9855
            6   C8y C    45.5838  -24.3001
            7   O7x O    43.2535  -24.3001
            8   C8y C    42.0198  -24.9855
            9   C8y C    42.0198  -26.3562
            10  C8y C    43.2535  -27.0416
            11  O1a O    43.2535  -28.4124
            12  O6a O    40.8547  -24.3001
            13  C1a C    45.5838  -22.9293
            14  O2a O    47.9826  -24.3001
            15  N1b N    40.8547  -27.0416
            16  C5a C    39.6895  -26.3562
            17  C8y C    38.5244  -27.0416
            18  O5a O    39.6895  -24.9855
            19  C8y C    37.4278  -26.2192
            20  C8y C    36.2626  -27.0416
            21  C8x C    36.6738  -28.3438
            22  N4x N    38.0446  -28.3438
            23  C1a C    37.4278  -24.8484
            24  C5a C    35.0975  -26.3562
            25  N1b N    33.9323  -27.0416
            26  C8y C    32.6986  -26.3562
            27  C8y C    31.5335  -27.0416
            28  O5a O    35.0975  -24.9855
            29  C8y C    32.6986  -24.9855
            30  O7x O    31.5335  -24.3001
            31  C8y C    30.3683  -24.9855
            32  C8y C    30.3683  -26.3562
            33  O6a O    33.8638  -24.3001
            34  O1a O    31.5335  -28.4124
            35  C8y C    29.1347  -24.3001
            36  C8y C    27.9695  -24.9855
            37  C8x C    27.9695  -26.3562
            38  C8x C    29.1347  -27.0416
            39  C1a C    29.1347  -22.9293
            40  O2a O    26.8044  -24.3001
            41  C1y C    26.8044  -21.9698
            42  C1y C    27.9914  -21.2844
            43  C1y C    27.9914  -19.9137
            44  C1y C    26.8044  -19.2283
            45  C1z C    25.6173  -19.9137
            46  O2x O    25.6173  -21.2844
            47  O2a O    26.8044  -17.8575
            48  C1a C    24.4468  -19.2377
            49  C1a C    24.4301  -20.5990
            50  C1a C    25.6173  -17.1722
            51  C1y C    47.9826  -21.9013
            52  O2x O    49.1697  -21.2844
            53  C1z C    49.1697  -19.9137
            54  C1y C    47.9826  -19.2283
            55  C1y C    46.7955  -19.9137
            56  C1y C    46.7955  -21.2844
            57  C1a C    50.3402  -19.2377
            58  C1a C    50.3403  -20.5896
            59  O2a O    47.9826  -17.8575
            60  C1a C    49.1697  -17.1722
            61  O1a O    29.1786  -21.9698
            62  O6a O    30.7769  -21.2844
            63  C7a C    30.7769  -19.9137
            64  O7a O    29.3842  -19.2283
            65  O7a O    45.4028  -19.2283
            66  C7a C    44.0100  -19.9137
            67  O6a O    44.0100  -21.2844
            68  O1a O    45.6084  -21.9698
            69  C8y C    31.9661  -19.2271
            70  C8y C    42.8209  -19.2271
            71  C8x C    31.9661  -17.8564
            72  C8x C    42.8209  -17.8564
            73  N4x N    33.2698  -19.6508
            74  C8y C    34.0755  -18.5417
            75  C8x C    33.2698  -17.4328
            76  C8x C    41.5173  -17.4328
            77  C8y C    40.7116  -18.5417
            78  N4x N    41.5173  -19.6507
            79  C1a C    35.4402  -18.5417
            80  C1a C    39.3468  -18.5417
BOND        88
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12   10  11 1
            13    8  12 2
            14    6  13 1
            15    5  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   16  18 2
            20   17  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   17  22 1
            25   19  23 1
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 2
            30   24  28 2
            31   26  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   29  33 2
            37   27  34 1
            38   31  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   32  38 2
            43   35  39 1
            44   36  40 1
            45   41  40 1 #Down
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   44  45 1
            50   45  46 1
            51   41  46 1
            52   44  47 1 #Down
            53   45  48 1
            54   45  49 1
            55   47  50 1
            56   51  14 1 #Up
            57   51  52 1
            58   52  53 1
            59   53  54 1
            60   54  55 1
            61   55  56 1
            62   51  56 1
            63   53  57 1
            64   53  58 1
            65   54  59 1 #Up
            66   59  60 1
            67   42  61 1 #Up
            68   62  63 2
            69   63  64 1
            70   43  64 1 #Up
            71   55  65 1 #Down
            72   65  66 1
            73   66  67 2
            74   56  68 1 #Down
            75   63  69 1
            76   66  70 1
            77   69  71 2
            78   70  72 2
            79   69  73 1
            80   73  74 1
            81   74  75 2
            82   71  75 1
            83   72  76 1
            84   76  77 2
            85   77  78 1
            86   70  78 1
            87   74  79 1
            88   77  80 1
///
ENTRY       C05075                      Compound
NAME        GRI22222X
ENZYME      5.99.1.3 (I)
DBLINKS     PubChem: 7523
///
ENTRY       C05076                      Compound
NAME        Imazaquin
FORMULA     C17H17N3O3
MASS        311.127
ENZYME      2.2.1.6 (I)
DBLINKS     CAS: 81335-37-7
            PubChem: 7524
            NIKKAJI: J364.773K
ATOM        23
            1   C8y C    -0.3897   -0.1172
            2   C2y C     0.2621   -0.4897
            3   C8y C    -0.3931    0.6517
            4   N5x N    -1.0517   -0.4931
            5   N2x N     0.8276   -0.1621
            6   N1x N     0.2621   -1.1448
            7   C8x C    -1.0552    1.0310
            8   C6a C     0.2552    1.0276
            9   C8y C    -1.7138   -0.1138
            10  C1z C     1.3931   -0.4897
            11  C5x C     1.3931   -1.1448
            12  C8y C    -1.7138    0.6448
            13  O6a O     0.9034    0.6552
            14  O6a O     0.2483    1.7793
            15  C8x C    -2.3724   -0.4966
            16  C1c C     2.2310   -0.4966
            17  C1a C     1.7828    0.4655
            18  O5x O     1.9241   -1.6759
            19  C8x C    -2.3724    1.0207
            20  C8x C    -3.0207   -0.1138
            21  C1a C     2.7655   -1.0621
            22  C1a C     2.8586    0.0793
            23  C8x C    -3.0207    0.6448
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   15  20 2
            20   16  21 1
            21   16  22 1
            22   19  23 2
            23    9  12 2
            24   10  11 1
            25   20  23 1
///
ENTRY       C05079                      Compound
NAME        Nalidixic acid
FORMULA     C12H12N2O3
MASS        232.0848
REMARK      Same as: D00183
ENZYME      5.99.1.3 (I)
DBLINKS     CAS: 389-08-2
            PubChem: 7525
            PDB-CCD: NIX
            3DMET: B01807
            NIKKAJI: J2.039G
ATOM        17
            1   C8y C    21.5285  -16.5510
            2   C8y C    21.5285  -15.1505
            3   N4y N    22.7563  -17.2608
            4   N5x N    20.3072  -17.2671
            5   C8y C    22.7436  -14.4343
            6   C8x C    20.3072  -14.4536
            7   C8x C    23.9373  -16.5575
            8   C1b C    22.7499  -18.6483
            9   C8y C    19.0986  -16.5510
            10  C8y C    23.9713  -15.1376
            11  O5x O    22.7370  -13.0403
            12  C8x C    19.0986  -15.1505
            13  C1a C    21.5478  -19.3454
            14  C1a C    17.8901  -17.2416
            15  C6a C    25.1734  -14.4407
            16  O6a O    26.3821  -15.1313
            17  O6a O    25.2306  -13.0468
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17    7  10 2
            18    9  12 1
///
ENTRY       C05080                      Compound
NAME        Novobiocin
FORMULA     C31H36N2O11
MASS        612.2319
REMARK
REACTION    R06772
PATHWAY     ko00401  Novobiocin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      5.99.1.3 (I)
DBLINKS     CAS: 303-81-1
            PubChem: 7526
            KNApSAcK: C00002487
            PDB-CCD: NOV
            3DMET: B01808
            NIKKAJI: J68.034F
ATOM        44
            1   C8y C    24.9654  -13.9379
            2   C8y C    24.9654  -15.3326
            3   C8y C    23.7608  -13.2468
            4   O7x O    26.1763  -13.2278
            5   C8y C    26.1827  -16.0300
            6   C8x C    23.7608  -16.0363
            7   C8y C    22.5626  -13.9379
            8   C1a C    23.7545  -11.8710
            9   C8y C    27.4636  -13.9252
            10  C8y C    27.4063  -15.3389
            11  O1a O    26.1827  -17.4121
            12  C8x C    22.5626  -15.3326
            13  O2a O    21.3706  -13.2532
            14  O6a O    28.5855  -13.2341
            15  N1b N    29.0167  -15.9412
            16  C1y C    20.1789  -13.9441
            17  C5a C    30.2149  -15.2503
            18  C1y C    20.1789  -15.3389
            19  O2x O    18.9678  -13.2532
            20  C8y C    31.4068  -15.9412
            21  O5a O    30.2149  -13.8745
            22  C1y C    18.9678  -16.0427
            23  O1a O    21.3771  -16.0237
            24  C1z C    17.7760  -13.9441
            25  C8x C    31.4131  -17.3232
            26  C8x C    32.5923  -15.2565
            27  C1y C    17.7760  -15.3389
            28  O7a O    18.9678  -17.4247
            29  C1a C    16.9518  -12.5113
            30  C1a C    16.3495  -14.2231
            31  C8y C    32.5986  -18.0144
            32  C8x C    33.7905  -15.9349
            33  O2a O    16.5777  -16.0237
            34  C7a C    17.7696  -18.1094
            35  C8y C    33.7970  -17.3170
            36  C1b C    32.5986  -19.3964
            37  C1a C    15.1702  -16.0300
            38  N1a N    17.7634  -19.4852
            39  O6a O    16.5777  -17.4185
            40  O1a O    34.9887  -18.0017
            41  C2b C    33.7970  -20.0875
            42  C2c C    33.7970  -21.4633
            43  C1a C    34.9887  -22.1543
            44  C1a C    32.5986  -22.1543
BOND        47
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 2
            14   10  15 1
            15   16  13 1 #Up
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   18  23 1 #Down
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   22  27 1
            27   22  28 1 #Down
            28   24  29 1
            29   24  30 1
            30   25  31 2
            31   26  32 1
            32   27  33 1 #Up
            33   28  34 1
            34   31  35 1
            35   31  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 2
            39   35  40 1
            40   36  41 1
            41   41  42 2
            42   42  43 1
            43   42  44 1
            44    7  12 1
            45    9  10 1
            46   24  27 1
            47   32  35 2
///
ENTRY       C05085                      Compound
NAME        Sulphometuron methyl
ENZYME      2.2.1.6 (I)
DBLINKS     PubChem: 7527
            NIKKAJI: J21.691G
///
ENTRY       C05086            NRP       Compound
NAME        Cyclosporin A;
            Ciclosporin;
            Cyclosporine
FORMULA     C62H111N11O12
MASS        1201.8414
SEQUENCE    0 D-Ala  1 Leu  2 Leu  3 Val  4 Thr  5 Abu  6 Sar  7 Leu  8 Val
            9 Leu  10 Ala  (Cyclization: 0-10)
  GENE      0-10 simA [UP:Q09164]
  ORGANISM  Tolypocladium inflatum
REMARK      Same as: D00184
COMMENT     1, 2, 7 and 9 Leu are modified by N-methyl. (i.e.
            N-Mehtyl-L-leucine)
            3 Val is modified by N-methyl. (i.e. N-Methyl-L-valine)
            4 Thr is modified by (4R)-4-[(E)-butenyl]-4,N-dimethyl. (i.e.
            (4R)-4-[(E)-Butenyl]-4,N-dimethyl-L-threonine)
            Source: Cylindrocarpon lucidum [TAX:301100], Tolypocladium inflatum
            [TAX:29910]
ENZYME      3.1.3.16 (I)
DBLINKS     CAS: 59865-13-3
            PubChem: 7528
            ChEBI: 4031
            LIPIDMAPS: LMPK14000003
            KNApSAcK: C00001517
            3DMET: B04975
            NIKKAJI: J34.321H
ATOM        85
            1   C1c C    28.1636  -13.0743
            2   N1c N    27.0718  -13.7058
            3   C5a C    29.2552  -13.7058
            4   C1c C    28.1636  -11.8170
            5   C5a C    25.9801  -13.0743
            6   C1a C    27.0718  -14.9631
            7   N1b N    30.3469  -13.0743
            8   O5a O    29.2552  -14.9631
            9   C1c C    29.2552  -11.1853
            10  O1a O    27.0718  -11.1853
            11  C1c C    24.8884  -13.7058
            12  O5a O    25.9801  -11.8170
            13  C1c C    31.4386  -13.7058
            14  C1a C    30.3469  -11.8170
            15  N1c N    23.7969  -13.0743
            16  C1c C    24.9524  -15.3994
            17  C5a C    32.5303  -13.0743
            18  C1b C    31.4386  -14.9631
            19  C5a C    22.7052  -13.7058
            20  C1a C    23.7969  -11.8170
            21  C1a C    23.8607  -16.0311
            22  C1a C    26.0440  -16.0311
            23  N1c N    33.6219  -13.7058
            24  O5a O    32.5303  -11.8170
            25  C1c C    21.6136  -13.0743
            26  O5a O    22.7052  -14.9631
            27  C1b C    33.6219  -14.9631
            28  C1a C    34.7137  -13.0743
            29  N1c N    20.5219  -13.7058
            30  C1b C    21.6136  -11.8170
            31  C5a C    34.7137  -15.5949
            32  C5a C    20.5219  -17.2432
            33  C1a C    19.2584  -13.7058
            34  C1c C    20.5219  -11.1853
            35  N1c N    34.7075  -17.3553
            36  O5a O    35.8054  -14.9631
            37  C1c C    19.4302  -19.0650
            38  C1a C    20.5219   -9.9220
            39  C1a C    19.4302  -11.8170
            40  C1c C    34.7137  -20.3222
            41  C1a C    35.9525  -17.3577
            42  N1c N    19.4302  -20.3222
            43  C1b C    18.3385  -18.4332
            44  C5a C    33.6219  -20.9540
            45  C1b C    35.8054  -20.9540
            46  C5a C    20.5219  -20.9540
            47  C1a C    18.3385  -20.9540
            48  C1c C    17.2468  -19.0650
            49  N1b N    32.5303  -20.3222
            50  O5a O    33.6219  -22.2113
            51  C1c C    36.8971  -20.3222
            52  C1c C    21.6136  -20.3222
            53  O5a O    20.5219  -22.2113
            54  C1a C    16.1552  -18.4332
            55  C1c C    31.4386  -20.9540
            56  C1a C    37.9888  -20.9540
            57  C1a C    36.8971  -19.0650
            58  N1b N    22.7052  -20.9540
            59  C1a C    21.6136  -19.1350
            60  C5a C    30.3469  -20.3222
            61  C1c C    31.4631  -22.5913
            62  C5a C    23.7969  -20.3222
            63  N1c N    29.2552  -20.9540
            64  O5a O    30.3469  -19.0650
            65  C1a C    30.2978  -23.5543
            66  C1a C    32.5731  -23.4562
            67  C1c C    24.8884  -20.9540
            68  O5a O    23.7969  -19.0650
            69  C1c C    28.1636  -20.3222
            70  C1a C    29.2552  -22.2113
            71  N1b N    25.9801  -20.3222
            72  C1a C    24.8884  -22.2113
            73  C5a C    27.0718  -20.9540
            74  C1b C    28.1636  -17.9639
            75  O5a O    27.0718  -22.2113
            76  C1c C    29.2552  -17.3321
            77  C1a C    29.2492  -16.0688
            78  C1a C    30.3469  -17.9578
            79  C1a C    32.6521  -15.6629
            80  C1a C    17.2463  -20.4398
            81  O5a O    21.7154  -17.9320
            82  C1b C    29.2552   -9.8000
            83  C2b C    30.4713   -9.0980
            84  C2b C    31.6685   -9.7894
            85  C1a C    32.8550   -9.1044
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   11  16 1
            16   13  17 1
            17   13  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   19  25 1
            25   19  26 2
            26   23  27 1
            27   23  28 1
            28   25  29 1
            29   25  30 1
            30   27  31 1
            31   29  32 1
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   34  38 1
            37   34  39 1
            38   35  40 1
            39   35  41 1
            40   37  42 1
            41   37  43 1
            42   40  44 1
            43   40  45 1
            44   42  46 1
            45   42  47 1
            46   43  48 1
            47   44  49 1
            48   44  50 2
            49   45  51 1
            50   46  52 1
            51   46  53 2
            52   48  54 1
            53   49  55 1
            54   51  56 1
            55   51  57 1
            56   52  58 1
            57   52  59 1
            58   55  60 1
            59   55  61 1
            60   58  62 1
            61   60  63 1
            62   60  64 2
            63   61  65 1
            64   61  66 1
            65   62  67 1
            66   62  68 2
            67   63  69 1
            68   63  70 1
            69   67  71 1
            70   67  72 1
            71   69  73 1
            72   69  74 1
            73   73  75 2
            74   74  76 1
            75   76  77 1
            76   76  78 1
            77   71  73 1
            78   18  79 1
            79   48  80 1
            80   32  81 2
            81   37  32 1
            82    9  82 1
            83   82  83 1
            84   83  84 2
            85   84  85 1
///
ENTRY       C05100                      Compound
NAME        3-Ureidoisobutyrate
FORMULA     C5H10N2O3
MASS        146.0691
REACTION    R03055 R04666
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      3.5.1.6         3.5.2.2
DBLINKS     PubChem: 7529
            ChEBI: 1670
            3DMET: B00750
            NIKKAJI: J1.921.650K
ATOM        10
            1   C1c C     0.5828   -0.2621
            2   C1b C    -0.0655    0.1138
            3   C6a C     1.2345    0.1138
            4   C1a C     0.5828   -1.0138
            5   N1b N    -0.7138   -0.2621
            6   O6a O     1.8828   -0.2621
            7   O6a O     1.2345    0.8621
            8   C5a C    -1.3655    0.1138
            9   N1a N    -1.3621    0.8621
            10  O5a O    -2.0138   -0.2655
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C05102                      Compound
NAME        alpha-Hydroxy fatty acid
FORMULA     C2H3O3R(CH2)n
REACTION    R04121
PATHWAY     ko00071  Fatty acid metabolism
ENZYME      1.14.14.1
DBLINKS     PubChem: 7530
            ChEBI: 10283
ATOM        7
            1   C1c C     0.4207    0.1621
            2   C6a C     1.1310   -0.2517
            3   C1b C    -0.6586   -0.2517
            4   O1a O     0.4207    0.9862
            5   O6a O     1.1276   -1.0759
            6   O6a O     1.8448    0.1655
            7   R   R    -1.7552    0.2448
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
BRACKET     1    -1.1000   -0.4241   -1.1000    0.4759
            1    -0.1690    0.4379   -0.1690   -0.4724
            1  n
  ORIGINAL  1    3
  REPEAT    1
///
ENTRY       C05103                      Compound
NAME        4alpha-Methylzymosterol
FORMULA     C28H46O
MASS        398.3549
REMARK
REACTION    R07495 R07496
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.270
DBLINKS     PubChem: 7531
            ChEBI: 1949
            3DMET: B04976
            NIKKAJI: J669.213C
ATOM        29
            1   C2y C    20.9790  -16.8506
            2   C2y C    19.7795  -16.1571
            3   C1y C    22.1846  -16.1446
            4   C1x C    20.9915  -18.2374
            5   C1z C    18.5864  -16.8568
            6   C1x C    19.7670  -14.7704
            7   C1z C    22.1910  -14.7579
            8   C1x C    24.5961  -16.1571
            9   C1x C    19.7859  -18.9246
            10  C1y C    18.5864  -18.2311
            11  C1x C    17.3994  -16.1760
            12  C1a C    18.5802  -15.5575
            13  C1x C    20.9729  -14.0644
            14  C1y C    23.3966  -14.0582
            15  C1a C    22.1846  -13.3961
            16  C1x C    24.5961  -14.7640
            17  C1y C    17.3994  -18.9246
            18  C1x C    16.2188  -16.8568
            19  C1c C    23.4028  -12.7026
            20  C1y C    16.2188  -18.2311
            21  C1b C    24.5773  -12.0279
            22  C1a C    22.2285  -12.0154
            23  O1a O    15.0382  -18.9059
            24  C1b C    25.7517  -12.7089
            25  C2b C    26.9324  -12.0341
            26  C2c C    28.1068  -12.7151
            27  C1a C    29.2875  -12.0404
            28  C1a C    28.1005  -14.0769
            29  C1a C    17.3984  -20.2996
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 1 #Down
            22   20  23 1 #Up
            23   21  24 1
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   26  28 1
            28    7  13 1
            29    9  10 1
            30   14  16 1
            31   18  20 1
            32   17  29 1
///
ENTRY       C05104                      Compound
NAME        delta7,24-Cholestadien-3beta-ol
FORMULA     C27H44O
MASS        384.3392
REMARK
DBLINKS     PubChem: 7532
            KNApSAcK: C00023748
            3DMET: B04977
            NIKKAJI: J1.827.639I
ATOM        28
            1   C1y C     0.3069   -0.3586
            2   C2y C    -0.2966   -0.7276
            3   C1z C     0.3207    0.3517
            4   C1x C     1.5655   -0.3724
            5   C1y C    -0.9276   -0.3724
            6   C2x C    -0.2931   -1.4517
            7   C1y C     0.9448    0.7207
            8   C1x C    -0.3069    0.7103
            9   C1a C     0.2172    1.2621
            10  C1x C     1.5759    0.3586
            11  C1z C    -1.5448   -0.7345
            12  C1x C    -0.9310    0.3483
            13  C1x C    -0.9207   -1.8207
            14  C1c C     0.9414    1.4690
            15  C1y C    -1.5414   -1.4552
            16  C1x C    -2.1759   -0.3793
            17  C1a C    -1.5828    0.1552
            18  C1b C     1.5897    1.8483
            19  C1a C     0.0414    1.8931
            20  C1x C    -2.1655   -1.8276
            21  C1x C    -2.7793   -0.7172
            22  C1b C     2.2414    1.4759
            23  C1y C    -2.7759   -1.4448
            24  C2b C     2.2276    0.7207
            25  O1a O    -3.4448   -1.8379
            26  C2c C     2.9897    0.7276
            27  C1a C     3.3690    0.0793
            28  C1a C     3.3655    1.3793
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 2
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 1
            31   21  23 1
///
ENTRY       C05107                      Compound
NAME        7-Dehydrodesmosterol
FORMULA     C27H42O
MASS        382.3236
REACTION    R03724 R04667 R07507
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.72
DBLINKS     PubChem: 7533
            ChEBI: 27910
            3DMET: B01809
            NIKKAJI: J2.754.720F
ATOM        28
            1   C1y C     0.2241   -0.4759
            2   C2y C    -0.4414   -0.8655
            3   C1z C     0.2241    0.2897
            4   C1x C     1.5517   -0.4828
            5   C1y C    -1.1069   -0.4862
            6   C2x C    -0.4379   -1.6310
            7   C1y C     0.8931    0.6759
            8   C1x C    -0.4483    0.6724
            9   C1a C     0.2207    1.0414
            10  C1x C     1.5552    0.2862
            11  C1z C    -1.7621   -0.8690
            12  C1x C    -1.1138    0.2828
            13  C2x C    -1.1000   -2.0103
            14  C1c C     0.8931    1.4241
            15  C2y C    -1.7621   -1.6276
            16  C1x C    -2.4207   -0.4966
            17  C1a C    -1.7690   -0.1207
            18  C1b C     1.7310    1.8172
            19  C1a C     0.2414    1.8000
            20  C1x C    -2.4207   -2.0103
            21  C1x C    -3.0690   -0.8690
            22  C1b C     2.3828    1.4483
            23  C1y C    -3.0690   -1.6276
            24  C2b C     3.0276    1.8276
            25  O1a O    -3.7207   -2.0000
            26  C2c C     3.6828    1.4586
            27  C1a C     4.3276    1.8379
            28  C1a C     3.6862    0.7103
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 2
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
///
ENTRY       C05108                      Compound
NAME        14-Demethyllanosterol;
            4,4-Dimethyl-5alpha-cholesta-8,24-dien-3beta-ol;
            4,4-Dimethyl-8,24-cholestadienol
FORMULA     C29H48O
MASS        412.3705
REMARK
REACTION    R05639 R07499 R07509
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.70        1.3.1.72        1.14.13.72
DBLINKS     CAS: 7448-02-4
            PubChem: 7534
            ChEBI: 18364
            KNApSAcK: C00023776
            3DMET: B04978
            NIKKAJI: J14.903I
ATOM        30
            1   C2y C    -0.8552   -0.2966
            2   C2y C    -0.2241   -0.6552
            3   C1z C    -1.4724   -0.6586
            4   C1x C    -0.8621    0.4207
            5   C1y C     0.3793   -0.2759
            6   C1x C    -0.2241   -1.3759
            7   C1y C    -1.4862   -1.3517
            8   C1x C    -2.1034   -0.3034
            9   C1a C    -1.5276    0.2862
            10  C1x C    -0.2310    0.7862
            11  C1z C     0.3897    0.4276
            12  C1x C     1.6379   -0.2759
            13  C1x C    -0.8483   -1.7414
            14  C1z C    -2.0966   -1.7483
            15  C1x C    -2.7276   -0.6655
            16  C1y C     1.0172    0.7966
            17  C1a C     0.3414    1.1690
            18  C1x C     1.6448    0.4345
            19  C1y C    -2.7241   -1.3897
            20  C1a C    -2.6379   -2.5655
            21  C1a C    -1.8000   -2.4448
            22  C1c C     1.0138    1.5483
            23  O1a O    -3.3724   -1.7690
            24  C1b C     1.6586    1.9276
            25  C1a C     0.3621    1.9207
            26  C1b C     2.3103    1.5552
            27  C2b C     2.9586    1.9310
            28  C2c C     3.6103    1.5586
            29  C1a C     4.2586    1.9379
            30  C1a C     3.6138    0.8103
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   14  20 1
            20   14  21 1
            21   16  22 1
            22   19  23 1 #Up
            23   22  24 1
            24   22  25 1 #Down
            25   24  26 1
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
            30    7  13 1
            31   10  11 1
            32   15  19 1
            33   16  18 1
///
ENTRY       C05109                      Compound
NAME        24,25-Dihydrolanosterol
FORMULA     C30H52O
MASS        428.4018
REMARK
REACTION    R03689 R04670
PATHWAY     ko00100  Steroid biosynthesis
ENZYME      1.3.1.72
DBLINKS     CAS: 79-62-9
            PubChem: 7535
            ChEBI: 28113
            KNApSAcK: C00023781
            3DMET: B01810
            NIKKAJI: J40.430F
ATOM        31
            1   C2y C    27.6322  -18.0885
            2   C1z C    28.7363  -17.3905
            3   C2y C    26.4646  -17.4286
            4   C1x C    27.6322  -19.4147
            5   C1z C    28.7617  -16.0961
            6   C1x C    31.0587  -17.3269
            7   C1a C    28.8377  -18.6532
            8   C1z C    25.3286  -18.0949
            9   C1x C    26.4582  -16.1088
            10  C1x C    26.4836  -20.0873
            11  C1y C    29.9102  -15.4170
            12  C1x C    27.6195  -15.4362
            13  C1a C    28.6729  -14.7317
            14  C1x C    31.0714  -16.0834
            15  C1y C    25.3097  -19.3766
            16  C1x C    24.1739  -17.4413
            17  C1a C    25.2972  -16.3625
            18  C1c C    29.9040  -14.0338
            19  C1z C    24.1866  -20.1065
            20  C1x C    23.0506  -18.0441
            21  C1b C    31.0968  -13.3420
            22  C1a C    28.7109  -13.3547
            23  C1y C    23.0317  -19.4401
            24  C1a C    23.1903  -21.6040
            25  C1a C    25.0122  -21.7319
            26  C1b C    32.2962  -14.0273
            27  O1a O    21.8387  -20.1381
            28  C1b C    33.4891  -13.3293
            29  C1c C    34.6885  -14.0146
            30  C1a C    35.8813  -13.3166
            31  C1a C    34.6948  -15.3916
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   11  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   19  24 1
            24   19  25 1
            25   21  26 1
            26   23  27 1 #Up
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31    9  12 1
            32   10  15 1
            33   11  14 1
            34   20  23 1
///
ENTRY       C05110                      Compound
NAME        4alpha-Methylcholesta-8-en-3beta-ol
FORMULA     C28H48O
MASS        400.3705
REMARK
REACTION    R04670 R04671
ENZYME      5.3.3.5
DBLINKS     PubChem: 7536
            ChEBI: 28432
            3DMET: B04979
            NIKKAJI: J2.754.725G
ATOM        29
            1   C2y C    -0.2241   -0.6379
            2   C2y C    -0.8552   -0.2828
            3   C1y C     0.3793   -0.2655
            4   C1x C    -0.2207   -1.3621
            5   C1z C    -1.4724   -0.6448
            6   C1x C    -0.8586    0.4379
            7   C1z C     0.3931    0.4414
            8   C1x C     1.6414   -0.2793
            9   C1x C    -0.8448   -1.7276
            10  C1y C    -1.4655   -1.3655
            11  C1x C    -2.1000   -0.2897
            12  C1a C    -1.5103    0.2448
            13  C1x C    -0.2310    0.8000
            14  C1y C     1.0172    0.8103
            15  C1a C     0.2897    1.3517
            16  C1x C     1.6483    0.4483
            17  C1y C    -2.0931   -1.7345
            18  C1x C    -2.7069   -0.6276
            19  C1c C     1.0138    1.5621
            20  C1y C    -2.7069   -1.4138
            21  C1a C    -2.0724   -2.4862
            22  C1b C     1.6621    1.9379
            23  C1a C     0.1138    1.9828
            24  O1a O    -3.3690   -1.7483
            25  C1b C     2.3138    1.5690
            26  C1b C     2.3000    0.8138
            27  C1c C     3.0655    0.8207
            28  C1a C     3.4414    0.1724
            29  C1a C     3.4379    1.4690
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 1 #Up
            24   22  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    7  13 1
            30    9  10 1
            31   14  16 1
            32   18  20 1
///
ENTRY       C05111                      Compound
NAME        Methostenol;
            4alpha-Methyl-5alpha-cholesta-7-en-3beta-ol
FORMULA     C28H48O
MASS        400.3705
REMARK
REACTION    R04328 R04671
ENZYME      1.1.1.170       1.1.1.270       1.14.13.72      5.3.3.5
DBLINKS     PubChem: 7537
            3DMET: B04980
            NIKKAJI: J12.379J
ATOM        29
            1   C2y C    -0.2586   -0.6966
            2   C1y C    -0.9586   -0.2862
            3   C1y C     0.4345   -0.2966
            4   C2x C    -0.2586   -1.5035
            5   C1z C    -1.6621   -0.6897
            6   C1x C    -0.9517    0.5172
            7   C1z C     0.4448    0.5103
            8   C1x C     1.8310   -0.3138
            9   C1x C    -0.9655   -1.9035
            10  C1y C    -1.6655   -1.4966
            11  C1x C    -2.3552   -0.2828
            12  C1a C    -1.6690    0.1207
            13  C1x C    -0.2483    0.9207
            14  C1y C     1.1483    0.9034
            15  C1a C     0.4414    1.3207
            16  C1x C     1.8379    0.4931
            17  C1y C    -2.3552   -1.9000
            18  C1x C    -3.0586   -0.6897
            19  C1c C     1.1379    1.7276
            20  C1y C    -3.0586   -1.4966
            21  C1a C    -2.3655   -2.7103
            22  C1b C     1.8517    2.1241
            23  C1a C     0.4517    2.1207
            24  O1a O    -3.7586   -1.9000
            25  C1b C     2.5586    1.7276
            26  C1b C     2.5517    0.9207
            27  C1c C     3.3621    0.9207
            28  C1a C     3.7621    1.6207
            29  C1a C     3.7690    0.2207
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   19  22 1
            22   19  23 1
            23   20  24 1 #Up
            24   22  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    7  13 1
            30    9  10 1
            31   14  16 1
            32   18  20 1
///
ENTRY       C05113                      Compound
NAME        Porphyrin
FORMULA     C20H14N4
MASS        310.1218
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
DBLINKS     CAS: 101-60-0
            PubChem: 7538
            ChEBI: 8337
            3DMET: B00751
            NIKKAJI: J9.336J
ATOM        24
            1   C8y C    -1.5690    0.7276
            2   C8x C    -1.9793    0.0034
            3   N4x N    -0.7276    0.7276
            4   C8x C    -1.9793    1.4586
            5   C8y C    -1.5690   -0.7241
            6   C8y C    -0.7276    1.5621
            7   C8x C    -1.4483    1.9862
            8   N5x N    -0.7310   -0.7241
            9   C8x C    -1.9793   -1.4448
            10  C8x C    -0.0034    1.9862
            11  C8y C    -0.7310   -1.5690
            12  C8x C    -1.4517   -1.9828
            13  C8y C     0.7310    1.5621
            14  C8x C    -0.0103   -1.9897
            15  N5x N     0.7310    0.7241
            16  C8x C     1.4552    1.9897
            17  C8y C     0.7241   -1.5690
            18  C8y C     1.5724    0.7241
            19  C8x C     1.9931    1.4483
            20  N4x N     0.7241   -0.7241
            21  C8x C     1.4517   -1.9828
            22  C8x C     1.9828    0.0034
            23  C8y C     1.5690   -0.7345
            24  C8x C     1.9828   -1.4552
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 2
            11    9  12 2
            12   10  13 2
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 2
            17   15  18 2
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 2
            24    6   7 2
            25   11  12 1
            26   18  19 1
            27   22  23 2
            28   23  24 1
///
ENTRY       C05114                      Compound
NAME        Mucopolysaccharide
REACTION    R00423
DBLINKS     PubChem: 7539
            ChEBI: 37395
///
ENTRY       C05116                      Compound
NAME        3-Hydroxybutanoyl-CoA
FORMULA     C25H42N7O18P3S
MASS        853.152
REACTION    R05576 R05595
ENZYME      1.1.1.157       4.2.1.17
DBLINKS     PubChem: 7540
            ChEBI: 37050
            NIKKAJI: J2.754.726E
ATOM        54
            1   N4y N     0.7310    2.7552
            2   C1y C     0.4207    1.4517
            3   C8y C    -0.5793    2.7552
            4   C8x C     0.7310    3.5138
            5   O2x O    -0.2000    1.9000
            6   C1y C     0.1931    0.7483
            7   C8y C    -0.5793    3.5138
            8   N5x N    -1.2379    2.3724
            9   N5x N     0.0759    3.8966
            10  C1y C    -0.8103    1.4621
            11  C1y C    -0.5724    0.7483
            12  O1a O     0.6345    0.1414
            13  C8y C    -1.2379    3.8897
            14  C8x C    -1.8897    2.7552
            15  C1b C    -1.5138    1.6828
            16  O2b O    -0.9586    0.2103
            17  N5x N    -1.8897    3.5138
            18  N1a N    -1.2414    4.6379
            19  O2b O    -2.5379    1.2000
            20  P1b P    -1.7552    0.2172
            21  P1b P    -3.7345    1.1862
            22  O1c O    -1.6965    0.9276
            23  O1c O    -2.5000    0.2207
            24  O1c O    -1.7621   -0.5379
            25  O2c O    -3.7379   -0.4000
            26  O1c O    -3.7310    1.9448
            27  O1c O    -4.4897    1.2000
            28  P1b P    -3.7310   -1.9310
            29  O2b O    -3.0103   -1.9310
            30  O1c O    -3.7448   -2.8172
            31  O1c O    -4.4828   -1.9345
            32  C1b C    -2.3034   -1.5414
            33  C1d C    -1.6552   -1.9172
            34  C1c C    -1.0035   -1.5414
            35  C1a C    -1.6621   -2.5828
            36  C1a C    -1.6690   -1.1414
            37  C5a C    -0.3552   -1.9172
            38  O1a O    -1.0069   -0.7931
            39  N1b N     0.2931   -1.5414
            40  O5a O    -0.3552   -2.6655
            41  C1b C     0.9448   -1.9172
            42  C1b C     1.5931   -1.5414
            43  C5a C     2.2414   -1.9172
            44  N1b N     2.8931   -1.5414
            45  O5a O     2.2414   -2.6655
            46  C1b C     3.5414   -1.9172
            47  C1b C     4.1897   -1.5414
            48  S2a S     4.8379   -1.9207
            49  C5a C     5.4862   -1.5448
            50  C1b C     6.1379   -1.9207
            51  O5a O     5.4483   -0.9724
            52  C1c C     6.7862   -1.5448
            53  C1a C     7.4345   -1.9207
            54  O1a O     6.7862   -0.7931
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C05117                      Compound
NAME        3-Aminobutanoyl-CoA
FORMULA     C25H43N8O17P3S
MASS        852.168
DBLINKS     PubChem: 7541
            ChEBI: 28317
            NIKKAJI: J2.754.727C
ATOM        54
            1   N4y N     0.7310    2.7552
            2   C1y C     0.4207    1.4517
            3   C8y C    -0.5793    2.7552
            4   C8x C     0.7310    3.5138
            5   O2x O    -0.2000    1.9000
            6   C1y C     0.1931    0.7483
            7   C8y C    -0.5793    3.5138
            8   N5x N    -1.2379    2.3724
            9   N5x N     0.0759    3.8966
            10  C1y C    -0.8103    1.4621
            11  C1y C    -0.5724    0.7483
            12  O1a O     0.6345    0.1414
            13  C8y C    -1.2379    3.8897
            14  C8x C    -1.8897    2.7552
            15  C1b C    -1.5138    1.6828
            16  O2b O    -0.9586    0.2103
            17  N5x N    -1.8897    3.5138
            18  N1a N    -1.2414    4.6379
            19  O2b O    -2.5379    1.2000
            20  P1b P    -1.7552    0.2172
            21  P1b P    -3.7345    1.1862
            22  O1c O    -1.6965    0.9276
            23  O1c O    -2.5000    0.2207
            24  O1c O    -1.7621   -0.5379
            25  O2c O    -3.7379   -0.4000
            26  O1c O    -3.7310    1.9448
            27  O1c O    -4.4897    1.2000
            28  P1b P    -3.7310   -1.9310
            29  O2b O    -3.0103   -1.9310
            30  O1c O    -3.7448   -2.8172
            31  O1c O    -4.4828   -1.9345
            32  C1b C    -2.3034   -1.5414
            33  C1d C    -1.6552   -1.9172
            34  C1c C    -1.0035   -1.5414
            35  C1a C    -1.6621   -2.5828
            36  C1a C    -1.6690   -1.1414
            37  C5a C    -0.3552   -1.9172
            38  O1a O    -1.0069   -0.7931
            39  N1b N     0.2931   -1.5414
            40  O5a O    -0.3552   -2.6655
            41  C1b C     0.9448   -1.9172
            42  C1b C     1.5931   -1.5414
            43  C5a C     2.2414   -1.9172
            44  N1b N     2.8931   -1.5414
            45  O5a O     2.2414   -2.6655
            46  C1b C     3.5414   -1.9172
            47  C1b C     4.1897   -1.5414
            48  S2a S     4.8379   -1.9207
            49  C5a C     5.4862   -1.5448
            50  C1b C     6.1379   -1.9207
            51  O5a O     5.4483   -0.9724
            52  C1c C     6.7862   -1.5448
            53  C1a C     7.4345   -1.9207
            54  N1a N     6.7862   -0.7931
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C05118                      Compound
NAME        S-(2-Methylbutanoyl)-dihydrolipoamide
FORMULA     C13H25NO2S2
MASS        291.1327
DBLINKS     PubChem: 7542
            ChEBI: 28692
            NIKKAJI: J2.754.728A
ATOM        18
            1   C1b C    -0.9034   -0.1862
            2   S2a S    -1.5517    0.1862
            3   C1b C    -0.2517    0.1862
            4   C5a C    -2.2000   -0.1862
            5   C1c C     0.3966   -0.1862
            6   C1c C    -2.8517    0.1862
            7   O5a O    -2.2000   -0.9379
            8   C1b C     1.0448    0.1862
            9   S1a S     0.3966   -0.9379
            10  C1b C    -3.5000   -0.1862
            11  C1a C    -2.8517    0.9379
            12  C1b C     1.6965   -0.1862
            13  C1a C    -4.1483    0.1862
            14  C1b C     2.3448    0.1862
            15  C1b C     2.9966   -0.1862
            16  C5a C     3.6448    0.1862
            17  N1a N     4.2931   -0.1897
            18  O5a O     3.6414    0.9379
BOND        17
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
///
ENTRY       C05119                      Compound
NAME        S-(3-Methylbutanoyl)-dihydrolipoamide
FORMULA     C13H25NO2S2
MASS        291.1327
DBLINKS     PubChem: 7543
            ChEBI: 27462
            NIKKAJI: J2.754.735D
ATOM        18
            1   S2a S    -1.5138    0.2931
            2   C5a C    -2.1655   -0.0828
            3   C1b C    -0.8655   -0.0828
            4   C1b C    -2.8138    0.2931
            5   O5a O    -2.1655   -0.8345
            6   C1b C    -0.2172    0.2931
            7   C1c C    -3.4621   -0.0828
            8   C1c C     0.4345   -0.0828
            9   C1a C    -4.1138    0.2931
            10  C1a C    -3.4621   -0.8345
            11  C1b C     1.0828    0.2931
            12  S1a S     0.4345   -0.8345
            13  C1b C     1.7310   -0.0828
            14  C1b C     2.3828    0.2931
            15  C1b C     3.0310   -0.0828
            16  C5a C     3.6793    0.2931
            17  N1a N     4.3276   -0.0862
            18  O5a O     3.6793    1.0414
BOND        17
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
///
ENTRY       C05122                      Compound
NAME        Taurocholate;
            Taurocholic acid;
            Cholyltaurine
FORMULA     C26H45NO7S
MASS        515.2917
REMARK
REACTION    R02797 R03720
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko00121  Secondary bile acid biosynthesis
            ko00430  Taurine and hypotaurine metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.65        3.5.1.24
DBLINKS     CAS: 81-24-3
            PubChem: 7544
            ChEBI: 28865
            3DMET: B04981
            NIKKAJI: J8.603G
ATOM        35
            1   C1y C    18.8098  -20.0587
            2   C1y C    20.0117  -19.3549
            3   C1y C    17.6141  -19.3673
            4   C1y C    18.8162  -21.4411
            5   C1z C    20.0180  -17.9661
            6   C1x C    22.4157  -19.2973
            7   C1z C    16.4247  -20.0648
            8   C1x C    17.6718  -17.9848
            9   C1x C    17.6204  -22.1198
            10  O1a O    19.9931  -22.1198
            11  C1y C    21.2199  -17.2749
            12  C1y C    18.8037  -17.2810
            13  C1a C    20.0443  -16.1680
            14  C1x C    22.4157  -17.9785
            15  C1y C    16.4247  -21.4348
            16  C1x C    15.2352  -19.3859
            17  C1a C    16.4185  -18.7134
            18  C1c C    21.2263  -15.9235
            19  O1a O    17.6221  -16.3157
            20  C1x C    15.2352  -22.1261
            21  C1x C    14.0644  -20.0648
            22  C1b C    22.3969  -15.2446
            23  C1a C    19.9854  -14.9585
            24  C1y C    14.0644  -21.4348
            25  C1b C    23.5677  -15.9296
            26  O1a O    12.8875  -22.1074
            27  C5a C    24.7447  -15.2571
            28  N1b N    25.9155  -15.9359
            29  O5a O    24.6810  -13.8995
            30  C1b C    25.9094  -17.2935
            31  C1b C    27.0800  -17.9724
            32  S4a S    27.0739  -19.3299
            33  O1d O    25.7224  -19.3175
            34  O1d O    27.0739  -20.6750
            35  O1d O    28.4314  -19.3424
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34   32  35 2
            35    8  12 1
            36    9  15 1
            37   11  14 1
            38   21  24 1
///
ENTRY       C05123                      Compound
NAME        2-Hydroxyethanesulfonate;
            2-Hydroxyethanesulfonic acid;
            2-Hydroxyethane-1-sulfonic acid;
            Isethionic acid;
            Isethionate
FORMULA     C2H6O4S
MASS        125.9987
REACTION    R02600 R06981
PATHWAY     ko00430  Taurine and hypotaurine metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.2.-
DBLINKS     CAS: 107-36-8
            PubChem: 7545
            3DMET: B00752
            NIKKAJI: J5.057A
ATOM        7
            1   C1b C    24.8635  -17.0431
            2   S4a S    26.2608  -17.0365
            3   O1d O    26.2544  -15.6392
            4   O1d O    27.6581  -17.0365
            5   O1d O    26.2544  -18.4402
            6   C1b C    24.1399  -15.8035
            7   O1a O    22.7500  -15.8102
BOND        6
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     2   5 2
            5     1   6 1
            6     6   7 1
///
ENTRY       C05125                      Compound
NAME        2-(alpha-Hydroxyethyl)thiamine diphosphate;
            2-Hydroxyethyl-ThPP
FORMULA     C14H23N4O8P2S
MASS        469.0712
REACTION    R00014 R00755 R03050 R03270 R04672 R04673
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00020  Citrate cycle (TCA cycle)
            ko00290  Valine, leucine and isoleucine biosynthesis
            ko00620  Pyruvate metabolism
            ko00650  Butanoate metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.4.1         2.2.1.6         4.1.1.1
DBLINKS     PubChem: 7546
            ChEBI: 978
            3DMET: B04982
            NIKKAJI: J683.157E
ATOM        29
            1   N5y N    -1.2034    0.0897 #+
            2   C8y C    -0.8241    0.8241
            3   C8y C    -0.6207   -0.4966
            4   C1b C    -1.9207    0.5000
            5   S2x S    -0.0103    0.6897
            6   C1c C    -1.1966    1.5621
            7   C8y C     0.1138   -0.1241
            8   C1a C    -0.7552   -1.3138
            9   C8y C    -2.6345    0.0862
            10  C1a C    -2.0172    1.6103
            11  O1a O    -0.7414    2.2517
            12  C1b C     0.8483   -0.5034
            13  C8y C    -2.6345   -0.7448
            14  C8x C    -3.3586    0.4966
            15  C1b C     1.5414   -0.0552
            16  N5x N    -3.3586   -1.1690
            17  N1a N    -1.9207   -1.1586
            18  N5x N    -4.0690    0.0862
            19  O2b O     2.2759   -0.4345
            20  C8y C    -4.0690   -0.7448
            21  P1b P     2.9690    0.0138
            22  C1a C    -4.7828   -1.1586
            23  O2c O     3.7034   -0.3655
            24  O1c O     3.2207   -0.7724
            25  O1c O     2.9276    0.8379
            26  P1b P     4.3966    0.0828
            27  O1c O     5.1276   -0.2931
            28  O1c O     4.6483   -0.7034
            29  O1c O     4.3552    0.9069
BOND        30
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 2
            13    9  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   21  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29    5   7 1
            30   18  20 1
///
ENTRY       C05126                      Compound
NAME        Dimethyl citraconate;
            Citraconic acid dimethyl ester;
            2-Butenedioic acid, 2-methyl-, dimethyl ester, (Z)-;
            Citraconate de dimethyle;
            Citraconic acid, dimethyl ester;
            Dimethyl methylmaleate;
            Methylmaleic acid, dimethyl ester
FORMULA     C7H10O4
MASS        158.0579
DBLINKS     CAS: 617-54-9
            PubChem: 7547
            NIKKAJI: J16.836J
ATOM        11
            1   C2c C    -0.4828    0.2345
            2   C2b C     0.5483   -0.5310
            3   C7a C    -1.6793   -0.2655
            4   C1a C    -0.3276    1.5172
            5   C7a C     1.7448   -0.0345
            6   O7a O    -2.7172    0.4966
            7   O6a O    -1.8310   -1.5621
            8   O7a O     2.7828   -0.8034
            9   O6a O     1.8966    1.2552
            10  C1a C    -3.9172   -0.0172
            11  C1a C     3.9862   -0.2862
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
///
ENTRY       C05127                      Compound
NAME        N-Methylhistamine;
            1-Methylhistamine;
            1-Methyl-4-(2-aminoethyl)imidazole;
            Ntau-Methylhistamine
FORMULA     C6H11N3
MASS        125.0953
REACTION    R02155 R04674
PATHWAY     ko00340  Histidine metabolism
ENZYME      1.4.3.4         2.1.1.8
DBLINKS     CAS: 501-75-7
            PubChem: 7548
            ChEBI: 29009
            3DMET: B00753
            NIKKAJI: J86.801I
ATOM        9
            1   N4y N    14.8999  -18.1815
            2   C8x C    15.3116  -19.5196
            3   C8y C    16.7114  -19.5415
            4   N5x N    17.1648  -18.2170
            5   C8x C    16.0452  -17.3764
            6   C1a C    13.5901  -17.7333
            7   C1b C    17.9424  -20.2300
            8   C1b C    19.1549  -19.5300
            9   N1a N    20.3673  -20.2300
BOND        9
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
///
ENTRY       C05130                      Compound
NAME        Imidazole-4-acetaldehyde;
            Imidazole acetaldehyde
FORMULA     C5H6N2O
MASS        110.048
REACTION    R02150 R04065 R04874
PATHWAY     ko00340  Histidine metabolism
ENZYME      1.2.1.3         1.4.3.22
DBLINKS     CAS: 645-14-7
            PubChem: 7550
            ChEBI: 27398
            3DMET: B00754
            NIKKAJI: J417.577H
ATOM        8
            1   C8x C    21.0633  -17.7458
            2   N5x N    21.4600  -19.0884
            3   C8y C    22.8596  -19.1259
            4   C8x C    23.3277  -17.8065
            5   N4x N    22.2176  -16.9536
            6   C1b C    24.1024  -19.8100
            7   C4a C    25.3149  -19.1100
            8   O4a O    26.5273  -19.8100
BOND        8
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 1
            8     7   8 2
///
ENTRY       C05131                      Compound
NAME        (1-Ribosylimidazole)-4-acetate
FORMULA     C10H14N2O6
MASS        258.0852
REACTION    R04479
PATHWAY     ko00340  Histidine metabolism
DBLINKS     PubChem: 7551
            3DMET: B01811
            NIKKAJI: J2.704.880C
ATOM        18
            1   C1y C     0.6103   -1.0241
            2   N4y N     1.1345    0.0414
            3   O2x O     0.0000   -0.5862
            4   C1y C     0.3793   -1.7414
            5   C8x C     0.4897    0.4207
            6   C8x C     1.7862    0.4207
            7   C1y C    -0.6034   -1.0241
            8   C1y C    -0.3759   -1.7414
            9   O1a O     0.8207   -2.3483
            10  C8y C     0.4897    1.1724
            11  N5x N     1.7862    1.1724
            12  C1b C    -1.3172   -0.7897
            13  O1a O    -0.8207   -2.3448
            14  C1b C     0.0724    1.8897
            15  O1a O    -1.4690   -0.0552
            16  C6a C    -0.7276    2.1034
            17  O6a O    -0.9379    2.9069
            18  O6a O    -1.3138    1.5207
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18    7   8 1
            19   10  11 1
///
ENTRY       C05133                      Compound
NAME        4-Imidazolone-5-acetate;
            Imidazolone acetate;
            (5-Hydroxyimidazole)-4-acetate;
            5-Hydroxy-4-imidazoleacetate
FORMULA     C5H6N2O3
MASS        142.0378
REACTION    R04066 R04214
PATHWAY     ko00340  Histidine metabolism
ENZYME      1.14.13.5       3.5.2.-
DBLINKS     PubChem: 7553
            ChEBI: 27850
            3DMET: B00755
            NIKKAJI: J2.754.764H
ATOM        10
            1   C1y C    -0.1310    0.0000
            2   C5x C    -0.7793   -0.3759
            3   N1x N    -0.1310    0.7517
            4   C1b C     0.5207   -0.3759
            5   N2x N    -1.4241    0.0000
            6   O5x O    -0.7793   -1.1241
            7   C2x C    -1.4241    0.7517
            8   C6a C     1.1690    0.0000
            9   O6a O     1.8172   -0.3759
            10  O6a O     1.1655    0.7517
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     8   9 1
            9     8  10 2
            10    5   7 2
///
ENTRY       C05135                      Compound
NAME        4-(beta-Acetylaminoethyl)imidazole;
            N-Acetylhistamine
FORMULA     C7H11N3O
MASS        153.0902
REACTION    R02152
PATHWAY     ko00340  Histidine metabolism
ENZYME      2.3.1.-
DBLINKS     PubChem: 7555
            ChEBI: 28483
            PDB-CCD: AHN
            3DMET: B00757
            NIKKAJI: J205.971A
ATOM        11
            1   C8x C    16.9358  -17.3849
            2   N5x N    17.3921  -18.7305
            3   C8y C    18.7213  -18.7789
            4   C8x C    19.1997  -17.4632
            5   N4x N    18.0962  -16.6016
            6   C1b C    19.9024  -19.4600
            7   C1b C    21.1149  -18.7600
            8   N1b N    22.3273  -19.4600
            9   C5a C    23.5397  -18.7600
            10  C1a C    24.7522  -19.4600
            11  O5a O    23.5397  -17.3601
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     3   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
///
ENTRY       C05136                      Compound
NAME        GDP-3,6-dideoxy-D-galactose
FORMULA     C16H25N5O14P2
MASS        573.0873
DBLINKS     PubChem: 7556
            NIKKAJI: J2.754.785K
ATOM        37
            1   C8y C     2.7517    1.1897
            2   N4y N     3.4724    0.9621
            3   C8y C     2.7517    1.9483
            4   N5x N     2.0931    0.8069
            5   C1y C     3.0759   -0.1793
            6   C8x C     3.9138    1.5655
            7   N5x N     3.4724    2.1828
            8   C8y C     2.0931    2.3241
            9   C8y C     1.4448    1.1897
            10  O2x O     2.4552    0.2690
            11  C1y C     2.8483   -0.8828
            12  N4x N     1.4448    1.9483
            13  O5x O     2.0897    3.0724
            14  N1a N     0.7931    0.8172
            15  C1y C     1.8517   -0.1690
            16  C1y C     2.0966   -0.8828
            17  O1a O     3.2931   -1.4862
            18  C1b C     1.1379    0.0586
            19  O1a O     1.6655   -1.4931
            20  O2b O     0.4862   -0.3103
            21  P1b P    -0.2655   -0.3103
            22  O2c O    -1.0138   -0.3103
            23  O1c O    -0.2483   -1.0862
            24  O1c O    -0.2621    0.4414
            25  P1b P    -1.7655   -0.3103
            26  O2b O    -2.5138   -0.3103
            27  O1c O    -1.7483   -1.1172
            28  O1c O    -1.7621    0.4414
            29  C1y C    -3.1621   -0.6897
            30  C1y C    -3.1621   -1.4483
            31  O2x O    -3.8207   -0.3138
            32  C1x C    -3.8207   -1.8310
            33  O1a O    -2.5103   -1.8207
            34  C1y C    -4.4690   -0.6897
            35  C1y C    -4.4690   -1.4483
            36  C1a C    -5.1172   -0.3138
            37  O1a O    -5.1207   -1.8207
BOND        40
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   15  18 1 #Up
            18   16  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Up
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   34  36 1 #Up
            36   35  37 1 #Up
            37    6   7 2
            38    9  12 1
            39   15  16 1
            40   34  35 1
///
ENTRY       C05138                      Compound
NAME        17alpha-Hydroxypregnenolone
FORMULA     C21H32O3
MASS        332.2351
REMARK
REACTION    R03327 R03403 R03783 R04675 R04676 R08516 R08517
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.145       1.14.15.6       1.14.99.9       1.14.99.10
            4.1.2.30        5.3.3.1
DBLINKS     CAS: 387-79-1
            PubChem: 7557
            ChEBI: 28750
            3DMET: B04983
            NIKKAJI: J22.718H
ATOM        24
            1   C1y C    32.1517  -22.8823
            2   C1y C    33.3186  -22.1993
            3   C1y C    30.9910  -22.2113
            4   C1x C    32.1639  -24.2245
            5   C1z C    33.3246  -20.8511
            6   C1x C    35.6824  -22.2173
            7   C1z C    29.8363  -22.8884
            8   C1x C    30.9788  -20.8631
            9   C2x C    31.0030  -24.8834
            10  C1z C    34.4915  -20.1801
            11  C1x C    32.1457  -20.1861
            12  C1a C    33.3310  -19.1704
            13  C1x C    35.6582  -20.8631
            14  C2y C    29.8363  -24.2184
            15  C1x C    28.6876  -22.2294
            16  C1a C    29.7911  -21.2320
            17  C5a C    34.4915  -18.8257
            18  O1a O    35.8033  -20.1801
            19  C1x C    28.6876  -24.8895
            20  C1x C    27.5451  -22.8884
            21  C1a C    33.3548  -17.9578
            22  O5a O    35.6280  -18.0275
            23  C1y C    27.5451  -24.2184
            24  O1a O    26.4024  -24.8713
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   10  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   17  22 2
            22   19  23 1
            23   23  24 1 #Up
            24    8  11 1
            25    9  14 2
            26   10  13 1
            27   20  23 1
///
ENTRY       C05139                      Compound
NAME        16alpha-Hydroxydehydroepiandrosterone;
            5-Androstene-3beta,16alpha-diol-17-one
FORMULA     C19H28O3
MASS        304.2038
REMARK
REACTION    R03408 R04678
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.145       1.14.14.1       5.3.3.1
DBLINKS     CAS: 1232-73-1
            PubChem: 7558
            ChEBI: 27771
            LIPIDMAPS: LMST02020064
            3DMET: B01812
            NIKKAJI: J14.213A
ATOM        22
            1   C1y C    29.4371  -17.9401
            2   C1y C    28.2492  -17.2630
            3   C1y C    30.6189  -17.2507
            4   C1x C    29.4431  -19.3066
            5   C1z C    27.0797  -17.9524
            6   C1x C    28.3069  -15.8905
            7   C1z C    30.6250  -15.8782
            8   C1x C    32.9947  -17.1869
            9   C2x C    28.2615  -19.9837
            10  C2y C    27.0797  -19.3004
            11  C1x C    25.9041  -17.2816
            12  C1a C    27.0734  -16.6106
            13  C1x C    29.4248  -15.2012
            14  C5x C    31.8191  -15.1889
            15  C1a C    30.6119  -14.3640
            16  C1y C    33.0008  -15.8843
            17  C1x C    25.9041  -19.9898
            18  C1x C    24.7469  -17.9524
            19  O5x O    31.8191  -13.8532
            20  O1a O    34.1642  -15.2196
            21  C1y C    24.7469  -19.3004
            22  O1a O    23.5836  -19.9651
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 2
            19   16  20 1 #Down
            20   17  21 1
            21   21  22 1 #Up
            22    7  13 1
            23    9  10 2
            24   14  16 1
            25   18  21 1
///
ENTRY       C05140                      Compound
NAME        16alpha-Hydroxyandrost-4-ene-3,17-dione;
            4-Androsten-16alpha-ol-3,17-dione
FORMULA     C19H26O3
MASS        302.1882
REMARK
REACTION    R04678
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.145       5.3.3.1
DBLINKS     CAS: 63-02-5
            PubChem: 7559
            ChEBI: 27582
            LIPIDMAPS: LMST02020065
            3DMET: B01813
            NIKKAJI: J337.168I
ATOM        22
            1   C1y C     0.3276   -0.4103
            2   C1y C    -0.3345   -0.0310
            3   C1y C     0.9931   -0.0241
            4   C1x C     0.3172   -1.2034
            5   C1z C    -0.9931   -0.4172
            6   C1x C    -0.3414    0.7379
            7   C1z C     0.9966    0.7448
            8   C1x C     2.3241   -0.0276
            9   C1x C    -0.3276   -1.5552
            10  C2y C    -0.9931   -1.1759
            11  C1x C    -1.6414   -0.0448
            12  C1a C    -1.0035    0.5069
            13  C1x C     0.3241    1.1241
            14  C5x C     1.6621    1.1276
            15  C1a C     0.9172    1.6207
            16  C1y C     2.3276    0.7379
            17  C2x C    -1.6483   -1.5586
            18  C1x C    -2.3000   -0.4172
            19  O5x O     1.6655    1.8793
            20  O1a O     2.9793    1.1103
            21  C5x C    -2.3000   -1.1759
            22  O5x O    -2.9517   -1.5483
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 2
            19   16  20 1 #Down
            20   17  21 1
            21   21  22 2
            22    7  13 1
            23    9  10 1
            24   14  16 1
            25   18  21 1
///
ENTRY       C05141                      Compound
NAME        Estriol;
            1,3,5(10)-Estratriene-3,16-alpha,17beta-triol
FORMULA     C18H24O3
MASS        288.1725
REMARK      Same as: D00185
REACTION    R03089 R04681 R04682 R04683
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
            map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
ENZYME      1.1.1.62        1.14.14.1       2.4.1.17
DBLINKS     CAS: 50-27-1
            PubChem: 7560
            ChEBI: 27974
            LipidBank: SST0014
            PDB-CCD: ESL
            3DMET: B01814
            NIKKAJI: J4.099A
ATOM        21
            1   C1y C    23.5304  -17.3600
            2   C1y C    22.3397  -18.0510
            3   C1z C    23.5304  -15.9842
            4   C1x C    25.9056  -17.3661
            5   C1y C    21.1551  -17.3723
            6   C1x C    22.3460  -19.4205
            7   C1y C    24.7273  -15.2932
            8   C1x C    22.3336  -15.3055
            9   C1a C    23.4255  -14.5838
            10  C1y C    25.9119  -15.9904
            11  C8y C    19.9768  -18.0572
            12  C1x C    21.1675  -15.9287
            13  C1x C    21.1614  -20.0992
            14  O1a O    24.7273  -13.9544
            15  O1a O    27.0779  -15.3241
            16  C8y C    19.9768  -19.4145
            17  C8x C    18.7985  -17.3908
            18  C8x C    18.7985  -20.1054
            19  C8x C    17.6386  -18.0572
            20  C8y C    17.6386  -19.4145
            21  O1a O    16.4726  -20.0807
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   10  15 1 #Down
            15   11  16 2
            16   11  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    7  10 1
            22    8  12 1
            23   13  16 1
            24   19  20 1
///
ENTRY       C05143                      Compound
NAME        Dhurrin;
            (S)-4-Hydroxymandelonitrile beta-D-glucoside
FORMULA     C14H17NO7
MASS        311.1005
REMARK
REACTION    R04296
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      2.4.1.85
DBLINKS     CAS: 499-20-7
            PubChem: 7561
            ChEBI: 27826
            KNApSAcK: C00001442
            3DMET: B01815
            NIKKAJI: J10.589I
ATOM        22
            1   C1y C    -0.5552    0.3483
            2   O2a O     0.0931    0.7276
            3   O2x O    -1.2103    0.7241
            4   C1y C    -0.5552   -0.4103
            5   C1c C     0.8690    1.1000
            6   C1y C    -1.8621    0.3483
            7   C1y C    -1.2103   -0.7931
            8   O1a O     0.0966   -0.7828
            9   C8y C     1.2379    0.4448
            10  C3b C     1.4862    1.4172
            11  C1y C    -1.8621   -0.4103
            12  C1b C    -2.5103    0.7241
            13  O1a O    -1.2138   -1.5414
            14  C8x C     0.8552   -0.2034
            15  C8x C     1.9828    0.4345
            16  N3a N     2.1517    1.7586
            17  O1a O    -2.5138   -0.7828
            18  O1a O    -3.1586    0.3483
            19  C8x C     1.2172   -0.8586
            20  C8x C     2.3517   -0.2172
            21  C8y C     1.9690   -0.8621
            22  O1a O     2.3379   -1.5172
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 2
            15   10  16 3
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 2
            19   15  20 1
            20   19  21 1
            21   21  22 1
            22    7  11 1
            23   20  21 2
///
ENTRY       C05144                      Compound
NAME        (beta-D-Mannuronate)n;
            Poly(beta-D-mannuronate);
            Polymannuronate
FORMULA     (C6H8O6)n
REACTION    R08692 R08693
ENZYME      2.4.1.33        5.1.3.-
DBLINKS     PubChem: 7562
ATOM        14
            1   C1y C    27.9297  -22.0039
            2   C1y C    27.9297  -23.3835
            3   O2x O    29.1248  -21.3228
            4   C6a C    26.7347  -21.3228
            5   C1y C    29.1248  -24.0763
            6   O1a O    26.7288  -24.0531
            7   C1x C    30.3316  -22.0039
            8   O6a O    26.7406  -19.9548
            9   O6a O    25.5514  -22.0097
            10  C1y C    30.3316  -23.3835
            11  O1a O    29.1190  -25.4385
            12  Z   *    24.7978  -24.0531
            13  Z   *    33.3466  -20.8970
            14  O1a O    31.8681  -24.2043
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13   10  14 1 #Up
            14    7  10 1
BRACKET     1    25.6900  -24.7100   25.6900  -23.2400
            1    31.9900  -20.5800   31.9900  -22.0500
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  14
  REPEAT    1
///
ENTRY       C05145                      Compound
NAME        3-Aminoisobutyric acid;
            3-Aminoisobutanoate;
            3-Amino-2-methylpropanoate
FORMULA     C4H9NO2
MASS        103.0633
REMARK
REACTION    R04666
PATHWAY     ko00240  Pyrimidine metabolism
            ko01100  Metabolic pathways
ENZYME      3.5.1.6
DBLINKS     CAS: 144-90-1
            PubChem: 7563
            3DMET: B04984
            NIKKAJI: J79.462G
ATOM        7
            1   C1c C    28.7700  -20.5800
            2   C6a C    27.5800  -19.8800
            3   C1b C    30.0300  -19.8800
            4   C1a C    28.7700  -21.9800
            5   O6a O    26.3900  -20.5800
            6   O6a O    27.5800  -18.4800
            7   N1a N    31.2200  -20.5800
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C05146                      Compound
NAME        Hydantoin;
            Glycolylurea
FORMULA     C3H4N2O2
MASS        100.0273
DBLINKS     CAS: 461-72-3
            PubChem: 7564
            ChEBI: 27612
            PDB-CCD: HYN
            NIKKAJI: J2.588G
ATOM        7
            1   N1x N    16.2384  -17.5700
            2   C5x C    15.1203  -18.4125
            3   C1x C    15.5761  -19.7363
            4   N1x N    16.9759  -19.7119
            5   C5x C    17.3852  -18.3731
            6   O5x O    18.6972  -17.9214
            7   O5x O    13.7815  -18.0031
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     2   7 2
///
ENTRY       C05147                      Compound
NAME        trans-L-3-Hydroxyproline
FORMULA     C5H9NO3
MASS        131.0582
REACTION    R04374
ENZYME      4.2.1.77
DBLINKS     PubChem: 7565
            ChEBI: 16889
            PDB-CCD: HY3
            NIKKAJI: J191.774I
ATOM        9
            1   C1y C     0.0138   -0.1000
            2   C1y C     0.0138    0.6483
            3   C6a C     0.6621   -0.4759
            4   N1x N    -0.6379   -0.4759
            5   C1x C    -1.2828    0.6483
            6   O1a O     0.5448    1.1793
            7   O6a O     0.6586   -1.2241
            8   O6a O     1.3103   -0.1000
            9   C1x C    -1.2828   -0.1000
BOND        9
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5   9 1
///
ENTRY       C05148                      Compound
NAME        Debromoaplysiatoxin
FORMULA     C32H48O10
MASS        592.3247
COMMENT     Source: Lyngbya majuscula [TAX:158786], Oscillatoria nigroviridis
            [TAX:482564]
DBLINKS     CAS: 52423-28-6
            PubChem: 7566
            NIKKAJI: J10.963K
ATOM        42
            1   C1z C    -1.2690    1.1483
            2   O2x O    -1.9276    0.7655
            3   C1x C    -0.6034    0.7724
            4   O2x O     0.0000    1.1448
            5   C1z C    -1.2690    1.9069
            6   C1z C    -2.5793    1.1483
            7   C1y C    -0.6000    0.0069
            8   C1y C     0.7000    0.0172
            9   C1x C    -1.9276    2.2828
            10  C1a C    -0.7759    2.5345
            11  C1a C    -0.5241    1.9069
            12  C1y C    -2.5793    1.9069
            13  C1x C    -3.2379    0.7724
            14  O1a O    -2.5793    0.3966
            15  C1y C     0.0517   -0.3655
            16  O7x O    -1.2621   -0.3862
            17  C1c C     1.3517   -0.3517
            18  C1a C    -3.2276    2.2828
            19  C7x C    -3.2517    0.0138
            20  C1a C     0.0586   -1.1138
            21  C7x C    -1.2724   -1.1414
            22  C1b C     2.0000    0.0276
            23  C1a C     1.3586   -1.1035
            24  O7x O    -2.5931   -0.3690
            25  O6a O    -3.9034   -0.3552
            26  C1x C    -1.9379   -1.5241
            27  O6a O    -0.6276   -1.5207
            28  C1b C     2.6517   -0.3414
            29  C1y C    -2.5966   -1.1345
            30  C1c C     3.2966    0.0379
            31  C1c C    -3.2483   -1.5035
            32  C8y C     3.9517   -0.3310
            33  O2a O     3.2931    0.7897
            34  C1a C    -3.8931   -1.1207
            35  O1a O    -3.2379   -2.2655
            36  C8x C     3.9586   -1.0828
            37  C8x C     4.5931    0.0448
            38  C1a C     3.9379    1.1690
            39  C8y C     4.6069   -1.4552
            40  C8x C     5.2483   -0.3207
            41  C8x C     5.2552   -1.0690
            42  O1a O     4.6138   -2.2069
BOND        45
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    7  16 1
            16    8  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 2
            25   21  26 1
            26   21  27 2
            27   22  28 1
            28   24  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   33  38 1
            38   36  39 2
            39   37  40 1
            40   39  41 1
            41   39  42 1
            42    8  15 1
            43    9  12 1
            44   26  29 1
            45   40  41 2
///
ENTRY       C05149            PK        Compound
NAME        Bryostatin 1
FORMULA     C47H68O17
MASS        904.4457
SEQUENCE    0 Mtk  1 Mak  2 Mad  3 Mak  4 Isd  5 Mak  6 Mad  7 Mak  8 Mak
            9 Isk  10 Mak  11 Mak  12 Man
  GENE      0-3 bryA [UP:Q5QGY3]
  ORGANISM  Candidatus Endobugula sertula (Bugula neritina bacterial symbiont)
REMARK
COMMENT     Source: Bugula neritina [TAX: 10212]
DBLINKS     CAS: 83314-01-6
            PubChem: 7567
            NIKKAJI: J91.917I
ATOM        64
            1   C2y C    24.1703  -11.8308
            2   C1x C    24.1703  -13.2401
            3   C1y C    25.3907  -13.9447
            4   O2x O    26.6112  -13.2401
            5   C1y C    26.6112  -11.8308
            6   C1x C    25.3907  -11.1262
            7   C2x C    25.3907  -15.3540
            8   C2x C    26.6112  -16.0586
            9   C1z C    26.6112  -17.4679
            10  C1z C    27.8316  -18.1725
            11  O2x O    29.0520  -17.4679
            12  C1y C    27.8316  -19.5817
            13  C2y C    29.0520  -20.2864
            14  C1x C    30.2726  -19.5817
            15  C1y C    30.2726  -18.1725
            16  O1a O    27.8316  -16.7632
            17  C1a C    25.4098  -18.1617
            18  C1a C    25.4098  -16.7741
            19  O7a O    26.6132  -20.2852
            20  C7a C    26.6132  -21.6944
            21  C2b C    25.4098  -22.3894
            22  O6a O    27.8516  -22.4095
            23  C2b C    24.2157  -21.7000
            24  C2b C    23.0160  -22.3928
            25  C2b C    21.8189  -21.7018
            26  C1b C    20.6207  -22.3937
            27  C1b C    19.4229  -21.7022
            28  C1a C    18.2252  -22.3939
            29  C1a C    31.4930  -20.2864
            30  C1c C    32.7135  -19.5817
            31  C1y C    32.7135  -18.1725
            32  C1x C    31.4930  -17.4679
            33  O1a O    33.9209  -20.2790
            34  O7x O    33.9339  -17.4679
            35  C7x C    33.9339  -16.0586
            36  C1x C    32.7135  -15.3540
            37  C1y C    31.4930  -16.0586
            38  C1x C    30.2766  -15.3563
            39  C1y C    30.2766  -13.9470
            40  C1x C    31.5159  -13.2313
            41  C1y C    31.5157  -11.8221
            42  C1z C    30.2952  -11.1176
            43  C1z C    29.0560  -11.8332
            44  O2x O    29.0561  -13.2425
            45  C1x C    27.8504  -11.1151
            46  O1a O    29.0560  -10.7058
            47  C1a C    29.5906   -9.7562
            48  C1a C    30.9998   -9.8971
            49  C2b C    22.9498  -11.1262
            50  C7a C    21.7464  -11.8212
            51  O7a O    20.5512  -11.1311
            52  O6a O    21.7463  -13.2398
            53  C1a C    19.3521  -11.8237
            54  O7a O    32.7193  -11.1270
            55  C7a C    33.9221  -11.8215
            56  C1a C    35.1175  -11.1311
            57  O6a O    33.9223  -13.2398
            58  O6a O    35.1772  -15.3405
            59  O1a O    30.4135  -16.6223
            60  C2b C    29.0520  -21.6864
            61  C7a C    30.2644  -22.3864
            62  O7a O    31.4527  -21.7004
            63  C1a C    32.6478  -22.3906
            64  O6a O    30.2647  -23.7998
BOND        67
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   11  15 1
            17   10  16 1 #Up
            18    9  17 1
            19    9  18 1
            20   12  19 1 #Down
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   21  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   15  32 1
            34   30  33 1 #Down
            35   31  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   39  44 1
            47    5  45 1
            48   45  43 1
            49   43  46 1 #Down
            50   42  47 1
            51   42  48 1
            52    1  49 2
            53   49  50 1
            54   50  51 1
            55   50  52 2
            56   51  53 1
            57   41  54 1 #Up
            58   54  55 1
            59   55  56 1
            60   55  57 2
            61   35  58 2
            62   37  59 1 #Down
            63   13  60 2
            64   60  61 1
            65   61  62 1
            66   62  63 1
            67   61  64 2
///
ENTRY       C05150                      Compound
NAME        Teleocidin B-1
DBLINKS     PubChem: 7568
///
ENTRY       C05151                      Compound
NAME        12-O-Tetradecanoylphorbol 13-acetate;
            Phorbol 12-myristate 13-acetate;
            12-Tetradecanoylphorbol 13-acetate
FORMULA     C36H56O8
MASS        616.3975
REMARK
DBLINKS     CAS: 16561-29-8
            PubChem: 7569
            ChEBI: 37537
            KNApSAcK: C00003491
            NIKKAJI: J4.078I
ATOM        44
            1   C1z C    36.7907  -16.0789
            2   C1y C    36.8211  -17.4848
            3   C1z C    38.0041  -16.6973
            4   C1y C    35.4560  -15.4618
            5   O7a O    37.9328  -15.3728
            6   C1y C    35.6500  -18.2740
            7   C1a C    39.1917  -17.3914
            8   C1a C    39.1917  -15.9853
            9   C1y C    34.3607  -16.2378
            10  O7a O    35.4444  -14.0616
            11  C7a C    37.9269  -13.9727
            12  C1z C    34.3854  -17.6439
            13  C2x C    35.9564  -19.6449
            14  C1a C    33.0318  -15.6266
            15  C1a C    39.1390  -13.2607
            16  O6a O    36.7031  -13.2724
            17  C1y C    33.1382  -18.2506
            18  O1a O    34.3737  -19.0441
            19  C2y C    35.0621  -20.7272
            20  C1z C    32.8029  -19.5969
            21  C2x C    31.9438  -17.5024
            22  C1x C    33.6619  -20.7155
            23  C1b C    35.6617  -21.9977
            24  C5x C    31.4084  -19.7033
            25  O1a O    32.7912  -21.0030
            26  C2y C    30.8789  -18.4153
            27  O1a O    37.0561  -21.9920
            28  O5x O    30.6674  -20.8980
            29  C1a C    29.5138  -18.0798
            30  C7a C    34.2321  -13.3612
            31  C1b C    33.0249  -14.0601
            32  O6a O    34.2314  -11.9634
            33  C1b C    31.8177  -13.3612
            34  C1b C    30.6105  -14.0601
            35  C1b C    29.4033  -13.3612
            36  C1b C    28.1961  -14.0601
            37  C1b C    26.9889  -13.3612
            38  C1b C    25.7817  -14.0601
            39  C1b C    24.5745  -13.3612
            40  C1b C    23.3674  -14.0601
            41  C1b C    22.1602  -13.3612
            42  C1b C    20.9530  -14.0601
            43  C1b C    19.7458  -13.3612
            44  C1a C    18.5386  -14.0601
BOND        47
            1    11  16 2
            2    12  17 1
            3    12  18 1 #Down
            4    13  19 2
            5    17  20 1
            6    17  21 1
            7    19  22 1
            8    19  23 1
            9    20  24 1
            10   20  25 1 #Up
            11   21  26 2
            12   23  27 1
            13   24  28 2
            14   26  29 1
            15    2   3 1
            16    9  12 1
            17   20  22 1
            18   24  26 1
            19   10  30 1
            20    1   2 1
            21   30  31 1
            22    1   3 1
            23   30  32 2
            24    1   4 1
            25   31  33 1
            26    1   5 1 #Down
            27   33  34 1
            28    2   6 1
            29   34  35 1
            30    3   7 1
            31   35  36 1
            32    3   8 1
            33   36  37 1
            34    4   9 1
            35   37  38 1
            36    4  10 1 #Up
            37   38  39 1
            38    5  11 1
            39   39  40 1
            40    6  12 1
            41   40  41 1
            42    6  13 1
            43   41  42 1
            44    9  14 1 #Down
            45   42  43 1
            46   11  15 1
            47   43  44 1
///
ENTRY       C05152                      Compound
NAME        Salfredin
ENZYME      1.1.1.21 (I)
DBLINKS     PubChem: 7570
///
ENTRY       C05153                      Compound
NAME        7-Hydroxy-(S)-usnate
FORMULA     C18H16O7
MASS        344.0896
DBLINKS     PubChem: 7571
            NIKKAJI: J5.374K
ATOM        25
            1   C1z C     0.5724    0.3862
            2   C8y C    -0.7414    0.3862
            3   C2y C     0.5724   -0.3724
            4   C5x C     1.2276    0.7724
            5   C1a C     0.0345    0.9241
            6   C8y C    -0.7414   -0.3724
            7   C8y C    -1.4000    0.7621
            8   O2x O    -0.0862   -0.7517
            9   C2x C     1.2345   -0.7517
            10  C1y C     1.8931    0.3931
            11  O5x O     1.2241    1.5241
            12  C8y C    -1.4000   -0.7552
            13  C8y C    -2.0483    0.3862
            14  O1a O    -1.4000    1.5138
            15  C5x C     1.8966   -0.3759
            16  C5a C     2.5379    0.7690
            17  C8y C    -2.0483   -0.3724
            18  C5a C    -1.4000   -1.5035
            19  C1a C    -2.6966    0.7621
            20  O5x O     2.5448   -0.7483
            21  C1a C     3.1897    0.3966
            22  O5a O     2.5345    1.5207
            23  O1a O    -2.7000   -0.7414
            24  C1a C    -2.0517   -1.8759
            25  O5a O    -0.7517   -1.8793
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   15  20 2
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25    6   8 1
            26   10  15 1
            27   13  17 1
///
ENTRY       C05155                      Compound
NAME        5-Amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone
FORMULA     C10H8ClN3O5
MASS        285.0152
REACTION    R04602
ENZYME      1.13.11.36
DBLINKS     PubChem: 7572
            ChEBI: 17881
            3DMET: B00758
            NIKKAJI: J2.754.838E
ATOM        19
            1   N4y N    -0.7552   -0.2621
            2   C8y C    -0.7552    0.4966
            3   C5a C    -0.3862   -0.9172
            4   N5x N    -1.4103   -0.6448
            5   C8y C    -1.4103    0.8690
            6   O5x O    -0.1069    0.8724
            7   C2c C     0.3621   -0.9207
            8   O5a O    -0.7621   -1.5655
            9   C8x C    -2.0621   -0.2621
            10  C8y C    -2.0621    0.4966
            11  X   Cl   -1.4138    1.6207
            12  C2b C     0.7414   -0.2724
            13  O1a O     0.7345   -1.5724
            14  N1a N    -2.7103    0.8690
            15  C2b C     1.4931   -0.2759
            16  C2b C     1.8724    0.3690
            17  C6a C     2.6207    0.3655
            18  O6a O     3.0103   -0.2793
            19  O6a O     2.9966    1.0138
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 2
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    9  10 1
///
ENTRY       C05156                      Compound
NAME        Aminoacyl-tRNA
FORMULA     C12H19NO11PR3(C5H8O6PR)n
REACTION    R04684 R04685
ENZYME      2.3.2.12
DBLINKS     PubChem: 7573
            ChEBI: 2651
ATOM        41
            1   C1y C     0.0828    0.1828
            2   C1y C    -0.1690    0.9483
            3   C1y C     0.9034    0.1828
            4   O2b O    -0.4862   -0.8586
            5   O2x O     0.4759    1.4172
            6   C1b C    -0.5552    1.7621
            7   C1y C     1.1379    0.9379
            8   O1a O     1.3931   -0.4552
            9   P1b P    -0.4862   -1.6655
            10  O2b O    -1.3552    1.7621
            11  R   R     1.9069    1.1828
            12  O2b O     1.1172   -1.6724
            13  O1c O    -0.4862   -2.4655
            14  O1c O    -1.2862   -1.6655
            15  P1b P    -2.6897    1.7621
            16  C1b C     2.0172   -1.6724
            17  O2b O    -2.6897    2.5655
            18  O1c O    -2.6241    0.9759
            19  O1c O    -3.4931    1.7621
            20  C1y C     2.5655   -2.4759
            21  C1y C    -2.6897    3.3621
            22  C1y C     2.8172   -3.2414
            23  O2x O     3.2138   -2.0069
            24  C1y C    -2.9379    4.1276
            25  C1y C    -1.8690    3.3621
            26  C1y C     3.6345   -3.2414
            27  O7a O     2.2690   -4.1069
            28  C1y C     3.8690   -2.4897
            29  O2x O    -2.2966    4.5966
            30  C1b C    -3.3207    4.9103
            31  C1y C    -1.6379    4.1172
            32  O1a O    -1.4621    2.8448
            33  O1a O     4.1138   -3.8897
            34  C7a C     1.6138   -3.6414
            35  R   R     4.5241   -1.8483
            36  O1a O    -4.1241    4.9103
            37  R   R    -0.8690    4.3621
            38  C1c C     0.8448   -3.9069
            39  O6a O     1.6138   -2.8414
            40  N1a N     0.8379   -4.6966
            41  R   R     0.1724   -3.4517
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1 #Up
            40   38  41 1
            41    5   7 1
            42   26  28 1
            43   29  31 1
BRACKET     1    -2.0483    1.3379   -2.0483    2.2276
            1     0.2517   -1.2000    0.2517   -2.0793
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C05157                      Compound
NAME        Peptidyl-aminoacyl-tRNA
FORMULA     C14H21N2O12PR4(C2H2NOR)n(C5H8O6PR)n
REACTION    R04685
ENZYME      2.3.2.12
DBLINKS     PubChem: 7574
ATOM        51
            1   C1y C     0.7828    1.2483
            2   C1y C     0.5345    2.0035
            3   C1y C     1.5862    1.2483
            4   O2b O     0.2207    0.2207
            5   O2x O     1.1690    2.4655
            6   C1b C     0.1483    2.8034
            7   C1y C     1.8207    1.9931
            8   O1a O     2.0586    0.6138
            9   P1b P     0.2207   -0.5724
            10  O2b O    -0.6379    2.8034
            11  R   R     2.5793    2.2310
            12  O2b O     1.8035   -0.5828
            13  O1c O     0.2862   -1.3379
            14  O1c O    -0.5690   -0.5724
            15  P1b P    -1.9552    2.8034
            16  C1b C     2.6897   -0.5828
            17  O2b O    -1.9552    3.5931
            18  O1c O    -1.9552    2.0103
            19  O1c O    -2.7448    2.8034
            20  C1y C     3.2310   -1.3759
            21  C1y C    -1.9552    4.3828
            22  C1y C     3.4759   -2.1310
            23  O2x O     3.8655   -0.9138
            24  C1y C    -2.2000    5.1379
            25  C1y C    -1.1483    4.3828
            26  C1y C     4.2828   -2.1310
            27  O7a O     2.9345   -2.9828
            28  C1y C     4.5138   -1.3862
            29  O2x O    -1.5655    5.6000
            30  C1b C    -2.5759    5.9069
            31  C1y C    -0.9138    5.1276
            32  O1a O    -0.6759    3.7483
            33  O1a O     4.7759   -2.6552
            34  C7a C     2.1655   -3.4310
            35  R   R     5.1621   -0.7517
            36  O1a O    -3.3655    5.9069
            37  R   R    -0.1552    5.3655
            38  C1c C     1.4759   -3.0345
            39  O6a O     2.1655   -4.2207
            40  N1b N     0.7897   -3.4310
            41  R   R     1.4793   -2.2414
            42  C5a C    -0.6241   -2.9207
            43  C1c C    -1.3103   -3.3172
            44  O5a O    -0.6276   -2.1310
            45  N1b N    -2.2138   -3.0345
            46  R   R    -1.3103   -4.1103
            47  C5a C    -3.2724   -3.4310
            48  C1c C    -3.9552   -3.0345
            49  O5a O    -3.2724   -4.2207
            50  N1a N    -4.6414   -3.4310
            51  R   R    -3.9552   -2.2414
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42   42  43 1
            43   42  44 2
            44   43  45 1
            45   43  46 1 #Down
            46   45  47 1
            47   47  48 1
            48   47  49 2
            49   48  50 1
            50   48  51 1 #Up
            51    5   7 1
            52   26  28 1
            53   29  31 1
BRACKET     1    -2.8793   -3.6517   -2.8793   -2.7621
            1    -0.0793   -2.7000   -0.0793   -3.5828
            1  n
  ORIGINAL  1   42  43  44  45  46
  REPEAT    1
            2    -1.3379    2.3897   -1.3379    3.2483
            2     0.9517   -0.1000    0.9517   -0.9724
            2  n
  ORIGINAL  2    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    2
///
ENTRY       C05158                      Compound
NAME        trans-beta-D-Glucosyl-2-hydroxycinnamate;
            beta-D-Glucosyl-2-coumarate
FORMULA     C15H18O8
MASS        326.1002
REMARK
REACTION    R03710 R04686
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.114       5.2.1.-
DBLINKS     PubChem: 7575
            ChEBI: 17531
            3DMET: B01816
            NIKKAJI: J7.037H
ATOM        23
            1   C8y C    30.6600  -23.6600
            2   C8x C    30.6600  -25.0600
            3   C8x C    31.8500  -25.7600
            4   C8x C    33.1100  -25.0600
            5   C8x C    33.1100  -23.6600
            6   C8y C    31.8500  -22.9600
            7   C2b C    29.4700  -22.9600
            8   C2b C    28.2800  -23.6600
            9   C6a C    27.0900  -22.9600
            10  O6a O    25.9000  -23.6600
            11  O6a O    27.0900  -21.5600
            12  O2a O    31.8500  -21.5600
            13  C1y C    33.0400  -20.8600
            14  O2x O    34.2300  -21.5600
            15  C1y C    35.4900  -20.8600
            16  C1y C    35.4900  -19.4600
            17  C1y C    34.3000  -18.7600
            18  C1y C    33.0400  -19.4600
            19  C1b C    36.6800  -21.5600
            20  O1a O    37.8700  -20.8600
            21  O1a O    34.3000  -17.3600
            22  O1a O    31.8500  -18.7600
            23  O1a O    36.6800  -18.7600
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12    6  12 1
            13   13  12 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   15  19 1 #Up
            21   19  20 1
            22   17  21 1 #Up
            23   18  22 1 #Down
            24   16  23 1 #Down
///
ENTRY       C05159                      Compound
NAME        6-(2,6-Bis[N-acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-
            mannosyl-R
FORMULA     C28H47N2O21R
REACTION    R04665
ENZYME      2.4.1.155
DBLINKS     PubChem: 7576
            ChEBI: 17651
ATOM        52
            1   C1y C     7.9958   -3.0375
            2   C1y C     7.9958   -3.8042
            3   C1y C     8.6579   -4.1833
            4   C1y C     9.3157   -3.8042
            5   C1y C     9.3157   -3.0375
            6   O2x O     8.6579   -2.6583
            7   O1a O     7.3357   -4.1837
            8   C1b C     7.3357   -2.6580
            9   O1a O     8.6589   -4.9458
            10  O1a O     9.9805   -4.1828
            11  O2a O     6.1086   -3.0826
            12  O2a O     9.9805   -2.6589
            13  C1y C    -0.1125   -3.4208
            14  C1y C    -0.1125   -4.1833
            15  C1y C     0.5495   -4.5667
            16  C1y C     1.2115   -4.1833
            17  C1y C     1.2115   -3.4208
            18  O2x O     0.5495   -3.0375
            19  O1a O    -0.7726   -4.5670
            20  N1b N     1.8721   -4.5661
            21  C1b C    -0.7726   -3.0371
            22  O1a O     0.5506   -5.3292
            23  O1a O    -1.4331   -3.4201
            24  C5a C     1.8728   -5.3286
            25  C1a C     2.5334   -5.7114
            26  O5a O     1.2128   -5.7125
            27  O2a O     2.0930   -2.8839
            28  C1y C     4.0375   -7.1417
            29  C1y C     4.0375   -7.9042
            30  C1y C     4.6995   -8.2875
            31  C1y C     5.3574   -7.9042
            32  C1y C     5.3574   -7.1417
            33  O2x O     4.6995   -6.7583
            34  O1a O     3.3774   -8.2879
            35  N1b N     6.0180   -8.2870
            36  C1b C     3.3774   -6.7580
            37  O1a O     4.7006   -9.0500
            38  O1a O     2.7127   -7.1409
            39  C5a C     6.0186   -9.0495
            40  C1a C     6.6834   -9.4281
            41  O5a O     5.3586   -9.4292
            42  O2a O     6.2638   -5.6255
            43  C1y C     3.8333   -3.4625
            44  C1y C     3.8333   -4.2250
            45  C1y C     4.4954   -4.6083
            46  C1y C     5.1532   -4.2250
            47  C1y C     5.1532   -3.4625
            48  O2x O     4.4954   -3.0833
            49  O1a O     3.1732   -4.6087
            50  C1b C     3.1732   -3.0830
            51  O1a O     4.4964   -5.3708
            52  R   R    10.7417   -2.6583
BOND        55
            1    24  26 2
            2    17  27 1 #Up
            3     2   7 1 #Down
            4     1   2 1
            5     1   8 1 #Up
            6     2   3 1
            7    13  14 1
            8    14  15 1
            9    28  29 1
            10   29  30 1
            11   30  31 1
            12   31  32 1
            13   32  33 1
            14   33  28 1
            15   15  16 1
            16   29  34 1 #Down
            17   16  17 1
            18   31  35 1 #Down
            19   17  18 1
            20   28  36 1 #Up
            21   18  13 1
            22   30  37 1 #Up
            23    3   9 1 #Up
            24   36  38 1
            25   14  19 1 #Down
            26   35  39 1
            27    3   4 1
            28   39  40 1
            29   16  20 1 #Down
            30   39  41 2
            31    4  10 1 #Up
            32   32  42 1 #Up
            33   13  21 1 #Up
            34    4   5 1
            35   15  22 1 #Up
            36    8  11 1
            37   21  23 1
            38    5   6 1
            39   43  44 1
            40   44  45 1
            41   45  46 1
            42   46  47 1
            43   47  48 1
            44   48  43 1
            45   20  24 1
            46   44  49 1 #Down
            47    5  12 1 #Up
            48   43  50 1 #Up
            49   24  25 1
            50   45  51 1 #Up
            51   46  42 1 #Up
            52   50  27 1
            53   47  11 1 #Down
            54    6   1 1
            55   12  52 1
///
ENTRY       C05161                      Compound
NAME        2,5-Diaminohexanoate
FORMULA     C6H14N2O2
MASS        146.1055
REACTION    R02852 R04687 R04688
PATHWAY     ko00310  Lysine degradation
ENZYME      1.4.1.12        5.4.3.4
DBLINKS     PubChem: 7577
            ChEBI: 16926
            3DMET: B04985
            NIKKAJI: J2.364.555F
ATOM        10
            1   C1c C     0.5862   -0.2621
            2   C1b C    -0.0655    0.1138
            3   C6a C     1.2345    0.1138
            4   N1a N     0.5862   -1.0138
            5   C1b C    -0.7138   -0.2621
            6   O6a O     1.8828   -0.2655
            7   O6a O     1.2310    0.8621
            8   C1c C    -1.3621    0.1138
            9   C1a C    -2.0138   -0.2621
            10  N1a N    -1.3621    0.8621
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 1
///
ENTRY       C05163                      Compound
NAME        O-Methyl-scyllo-inositol;
            1-O-Methyl-scyllo-inositol
FORMULA     C7H14O6
MASS        194.079
DBLINKS     PubChem: 7579
            NIKKAJI: J2.172.259F
ATOM        13
            1   C1y C     0.0483   -0.6172
            2   C1y C    -0.6000   -0.2345
            3   C1y C     0.7069   -0.2345
            4   O2a O     0.0448   -1.3655
            5   C1y C    -0.6000    0.5241
            6   O1a O    -1.2517   -0.6069
            7   C1y C     0.7069    0.5241
            8   O1a O     1.3552   -0.6069
            9   C1a C    -0.6034   -1.7414
            10  C1y C     0.0483    0.9000
            11  O1a O    -1.2517    0.9000
            12  O1a O     1.3552    0.9034
            13  O1a O     0.0448    1.6483
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Down
            13    7  10 1
///
ENTRY       C05165                      Compound
NAME        2-Amino-5-oxocyclohex-1-enecarbonyl-CoA;
            2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA
FORMULA     C28H43N8O18P3S
MASS        904.1629
REACTION    R03998 R03999 R05546
PATHWAY     ko00629  Carbazole degradation
ENZYME      1.14.13.40
DBLINKS     PubChem: 7580
            ChEBI: 18206
            NIKKAJI: J653.557G
ATOM        58
            1   N4y N     0.4276    3.2000
            2   C1y C     0.1138    1.8966
            3   C8y C    -0.8862    3.2000
            4   C8x C     0.4276    3.9586
            5   O2x O    -0.5069    2.3448
            6   C1y C    -0.1138    1.1931
            7   C8y C    -0.8862    3.9586
            8   N5x N    -1.5414    2.8172
            9   N5x N    -0.2276    4.3414
            10  C1y C    -1.1172    1.9103
            11  C1y C    -0.8793    1.1931
            12  O1a O     0.3310    0.5862
            13  C8y C    -1.5414    4.3345
            14  C8x C    -2.1931    3.2000
            15  C1b C    -1.8172    2.1310
            16  O2b O    -1.2621    0.6552
            17  N5x N    -2.1931    3.9586
            18  N1a N    -1.5448    5.0828
            19  O2b O    -2.8448    1.6448
            20  P1b P    -2.0586    0.6621
            21  P1b P    -4.0414    1.6310
            22  O1c O    -2.0035    1.3759
            23  O1c O    -2.7931    0.6414
            24  O1c O    -2.0655   -0.0931
            25  O2c O    -4.0414    0.0448
            26  O1c O    -4.0345    2.3897
            27  O1c O    -4.7931    1.6448
            28  P1b P    -4.0345   -1.4862
            29  O2b O    -3.2552   -1.4690
            30  O1c O    -4.0483   -2.3724
            31  O1c O    -4.7897   -1.4724
            32  C1b C    -2.6069   -1.0966
            33  C1d C    -1.9586   -1.4724
            34  C1c C    -1.3103   -1.0966
            35  C1a C    -1.9448   -2.1379
            36  C1a C    -1.9448   -0.6655
            37  C5a C    -0.6586   -1.4724
            38  O1a O    -1.3103   -0.3448
            39  N1b N    -0.0103   -1.0966
            40  O5a O    -0.6586   -2.2207
            41  C1b C     0.6379   -1.4724
            42  C1b C     1.2897   -1.0966
            43  C5a C     1.9379   -1.4724
            44  N1b N     2.5862   -1.0966
            45  O5a O     1.9379   -2.2207
            46  C1b C     3.2379   -1.4690
            47  C1b C     3.8862   -1.0966
            48  S2a S     4.5379   -1.4724
            49  C5a C     5.1897   -1.8448
            50  C2y C     5.1897   -2.5966
            51  O5a O     5.8379   -1.4690
            52  C2y C     5.8483   -2.9690
            53  C1x C     4.5414   -2.9690
            54  C1x C     5.8483   -3.7276
            55  N1a N     6.4965   -2.5931
            56  C5x C     4.5414   -3.7276
            57  C1x C     5.1897   -4.1103
            58  O5x O     3.8897   -4.1000
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57   56  58 2
            58    7   9 1
            59   10  11 1
            60   14  17 1
            61   56  57 1
///
ENTRY       C05167                      Compound
NAME        alpha-Amino acid
FORMULA     C2H4NO2R
REACTION    R00145 R00146 R00493 R01339 R01342 R04191 R06124 R06131
            R06132
PATHWAY     ko00910  Nitrogen metabolism
ENZYME      1.4.1.1         1.4.1.2         1.4.1.3         1.4.1.4
            1.4.1.5         1.4.1.7         1.4.1.8         1.4.1.9
            1.4.1.10        1.4.1.12        1.4.1.15        1.4.1.19
            1.4.1.20        1.4.3.1         1.4.3.2         1.4.3.3
            1.4.3.7         1.4.3.11        1.4.99.1        2.6.1.-
            3.1.1.43        4.3.1.3         4.3.1.6         4.3.1.7
            4.3.1.9         4.3.1.10        4.3.1.17        4.3.1.18
            4.3.1.19        4.3.1.20        4.3.1.23        4.3.1.24
            4.3.1.25
DBLINKS     PubChem: 7581
ATOM        6
            1   C1c C     0.0000   -0.3759
            2   C6a C     0.0000    0.3759
            3   N1a N     0.6483   -0.7483
            4   R   R    -0.6483   -0.7483
            5   O6a O     0.6517    0.7483
            6   O6a O    -0.6517    0.7483
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
///
ENTRY       C05169                      Compound
NAME        Protein aspartate
FORMULA     C5H6N2O4R2
DBLINKS     PubChem: 7582
ATOM        13
            1   C1c C     0.1966   -0.2621
            2   C5a C    -0.5034   -0.6172
            3   C1b C     0.8931   -0.6172
            4   N1b N     0.1966    0.5862
            5   N1b N    -1.1724   -0.2069
            6   O5a O    -0.5034   -1.3828
            7   C6a C     1.5448   -0.1931
            8   C5a C    -0.4828    0.9759
            9   R   R    -2.3448   -0.6724
            10  O6a O     1.5552    0.5862
            11  O6a O     2.2621   -0.5448
            12  O5a O    -1.1621    0.5828
            13  R   R    -0.4828    1.7655
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 2
            12    8  13 1
///
ENTRY       C05172                      Compound
NAME        Selenophosphate
FORMULA     PH3SeO3
MASS        161.8985
REACTION    R03595 R08219 R08224
PATHWAY     ko00450  Selenoamino acid metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.9.3         2.9.1.1         2.9.1.2
DBLINKS     PubChem: 7583
            ChEBI: 16144
            3DMET: B01817
            NIKKAJI: J976.373B
ATOM        5
            1   P1a P     0.0000    0.0000
            2   O1c O    -0.7517    0.0000
            3   O1c O     0.7517    0.0000
            4   O1c O     0.0000   -0.7517
            5   Z   Se    0.0000    0.7517
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
///
ENTRY       C05174                      Compound
NAME        (S)-Cheilanthifoline;
            (6aS)-6,6a,11,14-Tetrahydro-8-methoxy-12H-benzo[a]-1,3-
            benzodioxolo[4,5-g]quinolizim-9-ol
FORMULA     C19H19NO4
MASS        325.1314
REMARK
REACTION    R03834 R04690
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.21.1       1.14.21.2
DBLINKS     CAS: 483-44-3
            PubChem: 7585
            ChEBI: 16233
            KNApSAcK: C00026087
            3DMET: B01818
            NIKKAJI: J12.996H
ATOM        24
            1   C1y C    -0.1138   -0.1931
            2   C8y C    -0.8448   -0.5828
            3   N1y N     0.5931   -0.6207
            4   C1x C    -0.0966    0.6345
            5   C8y C    -0.8690   -1.4138
            6   C8x C    -1.5517   -0.1448
            7   C1x C     1.3172   -0.2241
            8   C1x C     0.5724   -1.4517
            9   C8y C     0.6310    1.0310
            10  C1x C    -0.1586   -1.8483
            11  C8x C    -1.6035   -1.8103
            12  C8y C    -2.2828   -0.5345
            13  C8y C     1.3345    0.6034
            14  C8x C     0.6448    1.8517
            15  C8y C    -2.3103   -1.3724
            16  O1a O    -2.9931   -0.0966
            17  C8y C     2.0552    1.0000
            18  C8x C     1.3690    2.2517
            19  O2a O    -3.0483   -1.7655
            20  C8y C     2.0724    1.8276
            21  O2x O     2.8379    0.7310
            22  C1a C    -3.7483   -1.3310
            23  O2x O     2.8621    2.0690
            24  C1x C     3.3345    1.3897
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 2
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24    8  10 1
            25    9  13 2
            26   12  15 2
            27   18  20 1
            28   23  24 1
///
ENTRY       C05175                      Compound
NAME        6,7,12b,13e-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-
            g]quinolizine;
            (S)-Stylopine;
            Stylopine;
            l-Tetrahydrocoptisine
FORMULA     C19H17NO4
MASS        323.1158
REMARK
REACTION    R04690 R04691
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.21.1       2.1.1.122
DBLINKS     CAS: 84-39-9
            PubChem: 7586
            ChEBI: 18285
            KNApSAcK: C00026095
            3DMET: B00759
            NIKKAJI: J34.134G
ATOM        24
            1   C1y C    -0.1103   -0.2138
            2   C8y C    -0.8276   -0.6276
            3   N1y N     0.6103   -0.6207
            4   C1x C    -0.1172    0.6138
            5   C8y C    -0.8207   -1.4586
            6   C8x C    -1.5448   -0.2103
            7   C1x C     1.3241   -0.1966
            8   C1x C     0.6172   -1.4483
            9   C8y C     0.5966    1.0345
            10  C8x C    -1.5448   -1.8793
            11  C1x C    -0.1000   -1.8690
            12  C8y C    -2.2655   -0.6241
            13  C8y C     1.3138    0.6310
            14  C8x C     0.5862    1.8552
            15  C8y C    -2.2655   -1.4621
            16  O2x O    -3.0621   -0.3690
            17  C8y C     2.0207    1.0483
            18  C8x C     1.2931    2.2759
            19  O2x O    -3.0621   -1.7241
            20  C1x C    -3.5552   -1.0448
            21  C8y C     2.0103    1.8759
            22  O2x O     2.8103    0.8034
            23  O2x O     2.7931    2.1414
            24  C1x C     3.2862    1.4793
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   21  23 1
            23   22  24 1
            24    8  11 1
            25    9  13 2
            26   12  15 2
            27   18  21 1
            28   19  20 1
            29   23  24 1
///
ENTRY       C05176                      Compound
NAME        (S)-N-Methylcoclaurine;
            (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-
            methyl-7-isoquinolinol
FORMULA     C18H21NO3
MASS        299.1521
REMARK
REACTION    R04692 R04693 R04694 R05732 R08458 R08459
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.71      1.14.18.1       1.14.21.3       2.1.1.115
            2.1.1.140
DBLINKS     CAS: 3423-07-2
            PubChem: 7587
            ChEBI: 17041
            KNApSAcK: C00025268
            3DMET: B01819
            NIKKAJI: J351.144H
ATOM        22
            1   C8y C    -0.5552   -0.5000
            2   C1y C     0.1621   -0.0931
            3   C8y C    -0.5586   -1.3276
            4   C8x C    -1.2655   -0.0897
            5   C1b C     0.1655    0.7345
            6   N1y N     0.8759   -0.5069
            7   C8x C    -1.2655   -1.7379
            8   C1x C     0.1552   -1.7414
            9   C8y C    -1.9828   -0.5000
            10  C8y C     0.8828    1.1414
            11  C1x C     0.8724   -1.3310
            12  C1a C     1.5897   -0.0966
            13  C8y C    -1.9828   -1.3276
            14  O1a O    -2.6966   -0.0897
            15  C8x C     1.5931    0.7276
            16  C8x C     0.8828    1.9655
            17  O2a O    -2.6966   -1.7379
            18  C8x C     2.3069    1.1345
            19  C8x C     1.6000    2.3759
            20  C1a C    -3.4103   -1.3276
            21  C8y C     2.3103    1.9621
            22  O1a O     3.0276    2.3690
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   21  22 1
            22    8  11 1
            23    9  13 2
            24   19  21 1
///
ENTRY       C05177                      Compound
NAME        Berbamunine;
            (1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-
            tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-
            isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-
            isoquinolinol
FORMULA     C36H40N2O6
MASS        596.2886
REMARK
REACTION    R04694
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
ENZYME      1.14.21.3
DBLINKS     CAS: 485-18-7
            PubChem: 7588
            ChEBI: 16777
            KNApSAcK: C00025262 C00027522
            3DMET: B01820
            NIKKAJI: J2.403.084I
ATOM        44
            1   C8y C    -3.4103   -1.9552
            2   C1y C    -2.7310   -1.5621
            3   C8y C    -3.4138   -2.7414
            4   C8x C    -4.0931   -1.5586
            5   C1b C    -2.7276   -0.7724
            6   N1y N    -2.0517   -1.9586
            7   C8x C    -4.0931   -3.1379
            8   C1x C    -2.7379   -3.1414
            9   C8y C    -4.7759   -1.9552
            10  C8y C    -2.0448   -0.3862
            11  C1x C    -2.0655   -2.7414
            12  C1a C    -1.3655   -1.5759
            13  C8y C    -4.7759   -2.7414
            14  O1a O    -5.4586   -1.5586
            15  C8x C    -1.3655   -0.7828
            16  C8x C    -2.0414    0.4034
            17  O2a O    -5.4586   -3.1379
            18  C8y C    -0.6793   -0.3897
            19  C8x C    -1.3586    0.7966
            20  C1a C    -6.1379   -2.7483
            21  O2a O    -0.0034   -0.7862
            22  C8y C    -0.6759    0.3966
            23  C8y C     0.6759   -0.3966
            24  O1a O     0.0034    0.7862
            25  C8x C     0.6793    0.3897
            26  C8x C     1.3586   -0.7966
            27  C8x C     1.3655    0.7828
            28  C8x C     2.0414   -0.4034
            29  C8y C     2.0448    0.3862
            30  C1b C     2.7276    0.7724
            31  C1y C     2.7310    1.5621
            32  C8y C     3.4103    1.9552
            33  N1y N     2.0517    1.9586
            34  C8y C     3.4138    2.7414
            35  C8x C     4.0931    1.5586
            36  C1x C     2.0655    2.7414
            37  C1a C     1.3655    1.5759
            38  C8x C     4.0931    3.1379
            39  C1x C     2.7379    3.1414
            40  C8y C     4.7759    1.9552
            41  C8y C     4.7759    2.7414
            42  O1a O     5.4586    1.5586
            43  O2a O     5.4586    3.1379
            44  C1a C     6.1379    2.7483
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   21  23 1
            23   22  24 1
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 2
            28   27  29 2
            29   29  30 1
            30   31  30 1 #Down
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   33  37 1
            37   34  38 2
            38   34  39 1
            39   35  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43   43  44 1
            44    8  11 1
            45    9  13 2
            46   19  22 1
            47   28  29 1
            48   36  39 1
            49   40  41 2
///
ENTRY       C05178                      Compound
NAME        (R)-Reticuline;
            (1R)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-
            methoxy-2-methyl-7-isoquinolinol
FORMULA     C19H23NO4
MASS        329.1627
REMARK
REACTION    R04695 R04696 R05216 R08788
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.5.1.27        1.14.21.4       2.1.1.115       2.1.1.-
DBLINKS     CAS: 3968-19-2
            PubChem: 7589
            ChEBI: 17428
            3DMET: B01821
            NIKKAJI: J471.974C
ATOM        24
            1   C8y C    27.6507  -18.2695
            2   C1y C    28.8402  -17.5407
            3   C8y C    27.6274  -19.6688
            4   C8x C    26.4264  -17.6106
            5   C1b C    28.7935  -16.1472
            6   N1y N    30.0761  -18.1878
            7   C8x C    26.5079  -20.4092
            8   C1x C    28.9333  -20.3334
            9   C8y C    25.2252  -18.3395
            10  C8y C    30.0178  -15.4418
            11  C1x C    30.1228  -19.5871
            12  C1a C    31.2597  -17.4474
            13  C8y C    25.1962  -19.7445
            14  O1a O    23.9950  -17.6865
            15  C8x C    31.2306  -16.1414
            16  C8x C    30.0121  -14.0425
            17  O2a O    24.0767  -20.4849
            18  C8y C    32.4375  -15.4301
            19  C8x C    31.2190  -13.3428
            20  C1a C    22.8407  -19.8203
            21  C8y C    32.4316  -14.0366
            22  O1a O    33.6385  -16.1589
            23  O2a O    33.6385  -13.3486
            24  C1a C    34.8571  -14.0599
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   18  22 1
            22   21  23 1
            23   23  24 1
            24    8  11 1
            25    9  13 2
            26   19  21 1
///
ENTRY       C05179                      Compound
NAME        Salutaridine;
            Sinoacutine;
            5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7-
            one
FORMULA     C19H21NO4
MASS        327.1471
REMARK
REACTION    R04696 R04697
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.248       1.14.21.4
DBLINKS     CAS: 1936-18-1
            PubChem: 7590
            ChEBI: 17225
            KNApSAcK: C00001916
            3DMET: B01822
            NIKKAJI: J7.824G
ATOM        24
            1   C1z C    -0.0862   -0.2448
            2   C8y C    -0.0862    0.5621
            3   C2y C     0.6069   -0.6517
            4   C2x C    -0.7862   -0.6414
            5   C1x C     0.6069    0.1655
            6   C8y C     0.6103    0.9621
            7   C8y C    -0.7862    0.9621
            8   C1y C     1.3069   -0.2483
            9   C2x C     0.6034   -1.4552
            10  C2y C    -0.7931   -1.4448
            11  C1x C     2.0000    0.1552
            12  C1x C     1.3103    0.5552
            13  C8x C     0.6103    1.7690
            14  C8y C    -0.7862    1.7690
            15  O1a O    -1.4862    0.5552
            16  N1y N     2.0069   -0.6552
            17  C5x C    -0.0966   -1.8517
            18  O2a O    -1.4931   -1.8448
            19  C8x C    -0.0828    2.1759
            20  O2a O    -1.4862    2.1759
            21  C1a C     2.7862   -0.4414
            22  O5x O    -0.1034   -2.6621
            23  C1a C    -2.1897   -1.4379
            24  C1a C    -2.1862    1.7724
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   10  18 1
            18   13  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 2
            22   18  23 1
            23   20  24 1
            24    8  12 1
            25   10  17 1
            26   11  16 1
            27   14  19 2
///
ENTRY       C05183                      Compound
NAME        Ferrocytochrome b-561
REACTION    R04698
ENZYME      1.2.2.4
DBLINKS     PubChem: 7592
            ChEBI: 15910
///
ENTRY       C05184                      Compound
NAME        Ferrocytochrome c-552.5
DBLINKS     PubChem: 7593
            ChEBI: 5039
///
ENTRY       C05189                      Compound
NAME        Protopine
FORMULA     C20H19NO5
MASS        353.1263
REMARK
REACTION    R04699 R04700
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.37      1.14.13.55
DBLINKS     CAS: 130-86-9
            PubChem: 7594
            ChEBI: 16415
            KNApSAcK: C00001906
            3DMET: B01823
            NIKKAJI: J40.085H
ATOM        26
            1   C8y C     1.2621    0.6379
            2   C8y C     1.9621    1.0414
            3   C8y C     0.5586    1.0483
            4   C1x C     1.2552   -0.1690
            5   C8y C     1.9621    1.8517
            6   O2x O     2.7310    0.7931
            7   C1x C    -0.1414    0.6448
            8   C8x C     0.5655    1.8552
            9   N1y N     0.5483   -0.5690
            10  C8x C     1.2759    2.2517
            11  O2x O     2.7276    2.1034
            12  C1x C     3.2000    1.4414
            13  C5x C    -0.1379   -0.1690
            14  C1x C     0.5379   -1.3724
            15  C1a C     1.5517   -1.1586
            16  C8y C    -0.8345   -0.5724
            17  O5x O    -1.0103    0.3379
            18  C1x C    -0.1690   -1.7724
            19  C8y C    -0.8310   -1.3862
            20  C8x C    -1.5241   -0.1690
            21  C8x C    -1.5310   -1.7897
            22  C8y C    -2.2276   -0.5724
            23  C8y C    -2.2310   -1.3828
            24  O2x O    -3.0069   -0.3207
            25  O2x O    -3.0138   -1.6207
            26  C1x C    -3.4793   -0.9759
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   16  19 2
            19   16  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26    8  10 2
            27   11  12 1
            28   18  19 1
            29   22  23 1
            30   25  26 1
///
ENTRY       C05190                      Compound
NAME        6-Hydroxyprotopine
FORMULA     C20H19NO6
MASS        369.1212
REMARK
REACTION    R04699 R04701
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.55
DBLINKS     PubChem: 7595
            ChEBI: 17104
            3DMET: B04986
            NIKKAJI: J2.754.865B
ATOM        27
            1   C8y C     1.2172    0.7034
            2   C8y C     1.9172    1.1069
            3   C8y C     0.5103    1.1138
            4   C1x C     1.2103   -0.1034
            5   C8y C     1.9138    1.9172
            6   O2x O     2.6862    0.8621
            7   C1x C    -0.1862    0.7103
            8   C8x C     0.5207    1.9241
            9   N1y N     0.5000   -0.5034
            10  C8x C     1.2276    2.3172
            11  O2x O     2.6828    2.1690
            12  C1x C     3.1517    1.5069
            13  C5x C    -0.1828   -0.1034
            14  C1y C     0.4931   -1.3069
            15  C1a C     1.5069   -1.0897
            16  C8y C    -0.8793   -0.5069
            17  O5x O    -1.0586    0.4069
            18  C1x C    -0.2172   -1.7069
            19  O1a O     1.2034   -1.7276
            20  C8y C    -0.8793   -1.3207
            21  C8x C    -1.5690   -0.1034
            22  C8x C    -1.5759   -1.7241
            23  C8y C    -2.2724   -0.5069
            24  C8y C    -2.2759   -1.3172
            25  O2x O    -3.0552   -0.2552
            26  O2x O    -3.0621   -1.5552
            27  C1x C    -3.5276   -0.9103
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   14  19 1
            19   16  20 2
            20   16  21 1
            21   20  22 1
            22   21  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27    8  10 2
            28   11  12 1
            29   18  20 1
            30   23  24 1
            31   26  27 1
///
ENTRY       C05191                      Compound
NAME        Dihydrosanguinarine;
            13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-
            i]phenanthridine
FORMULA     C20H15NO4
MASS        333.1001
REMARK
REACTION    R04701 R04702 R04703
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.5.3.12        1.14.13.56
DBLINKS     CAS: 3606-45-9
            PubChem: 7596
            ChEBI: 17209
            KNApSAcK: C00001847 C00024647
            3DMET: B01824
            NIKKAJI: J394.144B
ATOM        25
            1   C8y C    15.9690   -9.2439
            2   C8y C    15.2553   -9.6547
            3   C8y C    16.6868   -9.6701
            4   C8x C    15.9829   -8.4223
            5   C8y C    15.2399  -10.4777
            6   C8x C    14.5389   -9.2299
            7   C8y C    17.4005   -9.2663
            8   N1y N    16.6798  -10.4987
            9   C8x C    16.7022   -8.0185
            10  C1x C    15.9577  -10.9039
            11  C8x C    13.8182   -9.6477
            12  C8y C    17.4144   -8.4391
            13  C8x C    18.1043   -9.6855
            14  C1a C    17.3976  -10.9110
            15  C8x C    18.1268   -8.0409
            16  C8y C    18.8222   -9.2761
            17  C8y C    18.8361   -8.4531
            18  O2x O    19.5975   -9.5454
            19  O2x O    19.6200   -8.2176
            20  C1x C    20.0938   -8.8878
            21  C8y C    14.5239  -10.8990
            22  C8y C    13.8112  -10.4763
            23  O2x O    13.1889  -11.0235
            24  C1x C    13.5171  -11.7843
            25  O2x O    14.3421  -11.7074
BOND        30
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5     5  21 1
            6     5  10 1
            7     6  11 2
            8     7  12 2
            9     7  13 1
            10    8  14 1
            11   12  15 1
            12   13  16 2
            13   15  17 2
            14   16  18 1
            15   17  19 1
            16   18  20 1
            17    8  10 1
            18    9  12 1
            19   11  22 1
            20   16  17 1
            21   19  20 1
            22    1   2 1
            23    1   3 2
            24    1   4 1
            25    2   5 2
            26   21  22 2
            27   22  23 1
            28   23  24 1
            29   24  25 1
            30   25  21 1
///
ENTRY       C05192                      Compound
NAME        10-Hydroxydihydrochelirubine
DBLINKS     PubChem: 7597
///
ENTRY       C05193                      Compound
NAME        12-Hydroxydihydrochelirubine;
            12-Hydroxychelirubine
FORMULA     C21H17NO6
MASS        379.1056
REMARK
REACTION    R04705 R04708
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.57      2.1.1.120
DBLINKS     CAS: 131984-77-5
            PubChem: 7598
            ChEBI: 15716
            KNApSAcK: C00027673
            3DMET: B01825
            NIKKAJI: J612.408I
ATOM        28
            1   C8y C    14.8106   -7.4814
            2   C8y C    14.0970   -7.8922
            3   C8y C    15.5285   -7.9076
            4   C8x C    14.8246   -6.6598
            5   C8y C    14.0816   -8.7152
            6   C8y C    13.3806   -7.4674
            7   C8y C    16.2421   -7.5038
            8   N1y N    15.5214   -8.7362
            9   C8y C    15.5439   -6.2560
            10  C1x C    14.7994   -9.1414
            11  C8x C    12.6599   -7.8852
            12  O2a O    13.3861   -6.6444
            13  C8y C    16.2561   -6.6766
            14  C8x C    16.9460   -7.9230
            15  C1a C    16.2393   -9.1485
            16  C1a C    12.6682   -6.2307
            17  C8x C    16.9684   -6.2784
            18  C8y C    17.6638   -7.5136
            19  C8y C    17.6778   -6.6906
            20  O2x O    18.4392   -7.7829
            21  O2x O    18.4616   -6.4551
            22  C1x C    18.9355   -7.1253
            23  C8y C    13.3655   -9.1365
            24  C8y C    12.6528   -8.7138
            25  O2x O    12.0305   -9.2610
            26  C1x C    12.3588  -10.0218
            27  O2x O    13.1838   -9.9449
            28  O1a O    15.5529   -5.4310
BOND        33
            1     3   7 1
            2     3   8 1
            3     4   9 2
            4     5  23 1
            5     5  10 1
            6     6  11 2
            7     6  12 1
            8     7  13 2
            9     7  14 1
            10    8  15 1
            11   12  16 1
            12   13  17 1
            13   14  18 2
            14   17  19 2
            15   18  20 1
            16   19  21 1
            17   20  22 1
            18    8  10 1
            19    9  13 1
            20   11  24 1
            21   18  19 1
            22   21  22 1
            23    1   2 1
            24    1   3 2
            25    1   4 1
            26    2   5 2
            27   23  24 2
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  23 1
            32    2   6 1
            33    9  28 1
///
ENTRY       C05194                      Compound
NAME        Dihydrochelirubine;
            13,14-Dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-
            dioxolo[4,5-i]phenanthridine
FORMULA     C21H17NO5
MASS        363.1107
REMARK
REACTION    R04706 R04707 R04708
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.5.3.12        1.14.13.57      2.1.1.119
DBLINKS     CAS: 28342-26-9
            PubChem: 7599
            ChEBI: 17789
            KNApSAcK: C00024643
            3DMET: B01826
            NIKKAJI: J452.140D
ATOM        27
            1   C8y C    15.6523  -13.4814
            2   C8y C    14.9386  -13.8922
            3   C8y C    16.3701  -13.9076
            4   C8x C    15.6663  -12.6598
            5   C8y C    14.9232  -14.7152
            6   C8y C    14.2222  -13.4674
            7   C8y C    17.0838  -13.5038
            8   N1y N    16.3631  -14.7362
            9   C8x C    16.3855  -12.2560
            10  C1x C    15.6411  -15.1414
            11  C8x C    13.5015  -13.8852
            12  O2a O    14.2277  -12.6444
            13  C8y C    17.0978  -12.6766
            14  C8x C    17.7877  -13.9230
            15  C1a C    17.0809  -15.1485
            16  C1a C    13.5099  -12.2307
            17  C8x C    17.8101  -12.2784
            18  C8y C    18.5055  -13.5136
            19  C8y C    18.5195  -12.6906
            20  O2x O    19.2809  -13.7829
            21  O2x O    19.3033  -12.4551
            22  C1x C    19.7772  -13.1253
            23  C8y C    14.2072  -15.1365
            24  C8y C    13.4945  -14.7138
            25  O2x O    12.8722  -15.2610
            26  C1x C    13.2004  -16.0218
            27  O2x O    14.0254  -15.9449
BOND        32
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5     5  23 1
            6     5  10 1
            7     6  11 2
            8     6  12 1
            9     7  13 2
            10    7  14 1
            11    8  15 1
            12   12  16 1
            13   13  17 1
            14   14  18 2
            15   17  19 2
            16   18  20 1
            17   19  21 1
            18   20  22 1
            19    8  10 1
            20    9  13 1
            21   11  24 1
            22   18  19 1
            23   21  22 1
            24    1   2 1
            25    1   3 2
            26    1   4 1
            27    2   5 2
            28   23  24 2
            29   24  25 1
            30   25  26 1
            31   26  27 1
            32   27  23 1
///
ENTRY       C05195                      Compound
NAME        3-Hydroxybenzoyl-CoA
FORMULA     C28H40N7O18P3S
MASS        887.1363
REACTION    R02449 R04709
ENZYME      1.14.13.58      2.3.1.151
DBLINKS     PubChem: 7600
            ChEBI: 15484
            NIKKAJI: J2.754.889J
ATOM        57
            1   N4y N     0.2172    2.7552
            2   C1y C    -0.0793    1.5172
            3   C8y C    -1.0345    2.7552
            4   C8x C     0.2172    3.4759
            5   O2x O    -0.6724    1.9414
            6   C1y C    -0.3000    0.8448
            7   C8y C    -1.0345    3.4759
            8   N5x N    -1.6552    2.3897
            9   N5x N    -0.4069    3.8379
            10  C1y C    -1.2517    1.5276
            11  C1y C    -1.0276    0.8448
            12  O1a O     0.1207    0.2724
            13  C8y C    -1.6552    3.8310
            14  C8x C    -2.2759    2.7552
            15  C1b C    -1.9172    1.7345
            16  O2b O    -1.3862    0.3379
            17  N5x N    -2.2759    3.4759
            18  N1a N    -1.6586    4.5414
            19  O2b O    -2.8931    1.2793
            20  P1b P    -2.1448    0.3414
            21  P1b P    -4.0310    1.2655
            22  O1c O    -2.8448    0.3241
            23  O1c O    -2.2034    1.1103
            24  O1c O    -2.1517   -0.3759
            25  O2c O    -4.0345   -0.2448
            26  O1c O    -4.0276    1.9828
            27  O1c O    -4.7448    1.2793
            28  P1b P    -4.0276   -1.7000
            29  O2b O    -3.2862   -1.6862
            30  O1c O    -4.0414   -2.5448
            31  O1c O    -4.7414   -1.6897
            32  C1b C    -2.6690   -1.3276
            33  C1d C    -2.0517   -1.6897
            34  C1c C    -1.1310   -1.2966
            35  C1a C    -2.0448   -2.3276
            36  C1a C    -2.0414   -1.0103
            37  C5a C    -0.5103   -1.6552
            38  O1a O    -1.1310   -0.5862
            39  N1b N     0.1034   -1.2966
            40  O5a O    -0.5103   -2.3655
            41  C1b C     0.7207   -1.6552
            42  C1b C     1.3379   -1.2966
            43  C5a C     1.9552   -1.6552
            44  N1b N     2.5759   -1.2966
            45  O5a O     1.9552   -2.3655
            46  C1b C     3.1897   -1.6552
            47  C1b C     3.8069   -1.2966
            48  S2a S     4.4207   -1.6552
            49  C5a C     5.0414   -1.2931
            50  C8y C     5.6586   -1.6517
            51  O5a O     5.0414   -0.5828
            52  C8x C     6.2724   -1.2828
            53  C8x C     5.6586   -2.3690
            54  C8y C     6.9000   -1.6517
            55  C8x C     6.2724   -2.7241
            56  C8x C     6.9000   -2.3690
            57  O1a O     7.5310   -1.2897
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   52  54 1
            54   53  55 2
            55   54  56 2
            56   54  57 1
            57    7   9 1
            58   10  11 1
            59   14  17 1
            60   55  56 1
///
ENTRY       C05196                      Compound
NAME        Dihydroflavodoxin
REACTION    R04710
ENZYME      1.97.1.4
DBLINKS     PubChem: 7601
///
ENTRY       C05197                      Compound
NAME        [Formate C-acetyltransferase]-glycine
FORMULA     C3H4N2O2R2
COMMENT     unactivated form of formate C-acetyltransferase (ec 2.3.1.54)
REACTION    R04710
ENZYME      1.97.1.4
DBLINKS     PubChem: 7602
ATOM        9
            1   C1b C    37.9846  -23.4083
            2   C5a C    36.7682  -24.1126
            3   N1b N    37.9846  -22.0115
            4   N1b N    35.5576  -23.4083
            5   O5a O    36.7682  -25.5153
            6   C5a C    36.7682  -21.3130
            7   R   R    34.3470  -24.1126
            8   O5a O    36.7682  -19.9161
            9   R   R    35.5576  -22.0115
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 2
            8     6   9 1
///
ENTRY       C05198                      Compound
NAME        5'-Deoxyadenosine
FORMULA     C10H13N5O3
MASS        251.1018
REACTION    R01078 R04710 R06895 R07767 R07768 R08862 R08873 R08875
            R08893
ENZYME      1.1.-.-         1.3.99.22       1.97.1.4        2.8.1.6
            2.8.1.8
DBLINKS     CAS: 4754-39-6
            PubChem: 7603
            ChEBI: 17319
            PDB-CCD: 5AD
            NIKKAJI: J103.510J
ATOM        18
            1   N4y N    26.7211  -26.7288
            2   C8y C    26.9077  -25.4578
            3   C1y C    25.4189  -27.2132
            4   C8x C    27.7254  -27.5599
            5   C8y C    28.1209  -24.9957
            6   N5x N    25.9166  -24.6314
            7   C1y C    24.9879  -28.5820
            8   O2x O    24.2814  -26.4178
            9   N5x N    28.9430  -27.0932
            10  C8y C    28.3119  -23.6892
            11  C8x C    26.1078  -23.3249
            12  C1y C    23.5791  -28.5820
            13  O1a O    25.7923  -29.7373
            14  C1y C    23.1392  -27.2132
            15  N5x N    27.3032  -22.8626
            16  N1a N    29.6006  -23.2004
            17  O1a O    22.7792  -29.7373
            18  C1a C    21.8283  -26.7288
BOND        20
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   14  18 1 #Up
            18    5   9 1
            19   11  15 1
            20   12  14 1
///
ENTRY       C05199                      Compound
NAME        Flavodoxin semiquinone
REACTION    R04710
ENZYME      1.97.1.4
DBLINKS     PubChem: 7604
///
ENTRY       C05200                      Compound
NAME        3-Hexaprenyl-4,5-dihydroxybenzoate
FORMULA     C37H54O4
MASS        562.4022
REACTION    R04711 R06865
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.114
DBLINKS     PubChem: 7605
            ChEBI: 18081
            3DMET: B00760
            NIKKAJI: J2.754.909H
ATOM        41
            1   C1b C    36.7259  -18.6840
            2   C2b C    37.9382  -17.9841
            3   C2c C    39.1504  -18.6840
            4   C1b C    40.3628  -17.9841
            5   C1a C    39.1504  -20.0838
            6   C1b C    41.5751  -18.6840
            7   C1b C    31.8767  -18.6840
            8   C2b C    33.0890  -17.9841
            9   C2c C    34.3012  -18.6840
            10  C1b C    35.5135  -17.9841
            11  C1a C    34.3012  -20.0838
            12  C1b C    27.0275  -18.6840
            13  C2b C    28.2398  -17.9841
            14  C2c C    29.4521  -18.6840
            15  C1b C    30.6643  -17.9841
            16  C1a C    29.4521  -20.0838
            17  C1b C    22.1782  -18.6840
            18  C2b C    23.3906  -17.9841
            19  C2c C    24.6029  -18.6840
            20  C1b C    25.8151  -17.9841
            21  C1a C    24.6029  -20.0838
            22  C1b C    17.3355  -18.6840
            23  C2b C    18.5476  -17.9841
            24  C8y C    16.1231  -17.9841
            25  C2c C    19.7600  -18.6840
            26  C1b C    20.9723  -17.9841
            27  C1a C    19.7600  -20.0838
            28  C2b C    42.7873  -17.9841
            29  C2c C    43.9996  -18.6840
            30  C1a C    45.2120  -17.9841
            31  C1a C    43.9996  -20.0838
            32  C8x C    16.1224  -16.5776
            33  C8y C    14.9172  -18.6782
            34  C8y C    14.9172  -15.8755
            35  C8y C    13.6943  -17.9819
            36  O1a O    14.9113  -20.0765
            37  C8x C    13.6943  -16.5776
            38  C6a C    14.9113  -14.4655
            39  O1a O    12.4832  -18.6723
            40  O6a O    13.6884  -13.7750
            41  O6a O    16.1167  -13.7750
BOND        41
            1    20  12 1
            2    10   1 1
            3     4   6 1
            4    22  23 1
            5     1   2 1
            6    22  24 1
            7    12  13 1
            8    23  25 2
            9     3   4 1
            10   25  26 1
            11   13  14 2
            12   25  27 1
            13   26  17 1
            14    7   8 1
            15    6  28 1
            16   14  15 1
            17   28  29 2
            18   29  30 1
            19   14  16 1
            20   29  31 1
            21   15   7 1
            22    8   9 2
            23    3   5 1
            24   17  18 1
            25    9  10 1
            26   18  19 2
            27    2   3 2
            28   19  20 1
            29    9  11 1
            30   19  21 1
            31   24  32 1
            32   24  33 2
            33   32  34 2
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   38  40 1
            40   38  41 2
            41   35  37 2
///
ENTRY       C05201                      Compound
NAME        (R,S)-Tetrahydrobenzylisoquinoline;
            (RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinoline
FORMULA     C16H17N
MASS        223.1361
REACTION    R04713
ENZYME      2.1.1.115
DBLINKS     PubChem: 7606
            ChEBI: 16804
            NIKKAJI: J2.754.910A
ATOM        17
            1   C1y C    -0.0828   -0.1517
            2   C8y C    -0.8034   -0.5621
            3   C1b C    -0.0793    0.6828
            4   N1x N     0.6345   -0.5655
            5   C8y C    -0.8069   -1.3897
            6   C8x C    -1.5207   -0.1483
            7   C8y C     0.6345    1.1035
            8   C1x C     0.6310   -1.3966
            9   C1x C    -0.0897   -1.8103
            10  C8x C    -1.5207   -1.8069
            11  C8x C    -2.2414   -0.5621
            12  C8x C     1.3517    0.6897
            13  C8x C     0.6345    1.9310
            14  C8x C    -2.2414   -1.3897
            15  C8x C     2.0690    1.1000
            16  C8x C     1.3552    2.3448
            17  C8x C     2.0690    1.9276
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    8   9 1
            18   11  14 2
            19   16  17 1
///
ENTRY       C05202                      Compound
NAME        3'-Hydroxy-N-methyl-(S)-coclaurine;
            (S)-3'-Hydroxy-N-methylcoclaurine
FORMULA     C18H21NO4
MASS        315.1471
REMARK
REACTION    R03832 R04693 R05732 R08794
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.71      1.14.18.1       2.1.1.115       2.1.1.116
DBLINKS     PubChem: 7607
            ChEBI: 17079
            3DMET: B01827
            NIKKAJI: J351.145F
ATOM        23
            1   C8y C     0.5000   -0.6483
            2   C1y C     1.2138   -0.2345
            3   C8y C     0.4966   -1.4759
            4   C8x C    -0.2172   -0.2310
            5   C1b C     1.2172    0.5966
            6   N1y N     1.9310   -0.6517
            7   C8x C    -0.2172   -1.8897
            8   C1x C     1.2069   -1.8931
            9   C8y C    -0.9379   -0.6483
            10  C8y C     0.5069    1.0103
            11  C1x C     1.9276   -1.4828
            12  C1a C     2.6517   -0.2379
            13  C8y C    -0.9379   -1.4759
            14  O1a O    -1.6552   -0.2310
            15  C8x C     0.5034    1.8414
            16  C8x C    -0.2069    0.5966
            17  O2a O    -1.6552   -1.8897
            18  C8y C    -0.2172    2.2552
            19  C8x C    -0.9276    1.0035
            20  C1a C    -2.3759   -1.4759
            21  C8y C    -0.9310    1.8345
            22  O1a O    -0.2207    3.0793
            23  O1a O    -1.6517    2.2483
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   21  23 1
            23    8  11 1
            24    9  13 2
            25   19  21 2
///
ENTRY       C05203                      Compound
NAME        6-O-Methylnorlaudanosoline
FORMULA     C17H19NO4
MASS        301.1314
REACTION    R04714 R04715
ENZYME      2.1.1.121       2.1.1.128
DBLINKS     PubChem: 7608
            ChEBI: 15944
            NIKKAJI: J2.754.914D
ATOM        22
            1   C8y C    -0.6172   -0.5448
            2   C8y C    -0.6172   -1.3690
            3   C1y C     0.0966   -0.1310
            4   C8x C    -1.3310   -0.1310
            5   C8x C    -1.3310   -1.7828
            6   C1x C     0.0966   -1.7828
            7   C1b C     0.0966    0.6931
            8   N1x N     0.8138   -0.5448
            9   C8y C    -2.0483   -0.5448
            10  C8y C    -2.0483   -1.3690
            11  C1x C     0.8138   -1.3690
            12  C8y C     0.8103    1.1069
            13  O1a O    -2.7621   -0.1310
            14  O2a O    -2.7621   -1.7828
            15  C8x C     1.5276    0.6931
            16  C8x C     0.8103    1.9310
            17  C1a C    -3.4759   -1.3690
            18  C8y C     2.2414    1.1069
            19  C8x C     1.5276    2.3448
            20  C8y C     2.2414    1.9310
            21  O1a O     2.9552    0.6931
            22  O1a O     2.9552    2.3448
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22    8  11 1
            23    9  10 1
            24   19  20 2
///
ENTRY       C05204                      Compound
NAME        (S)-7,8,13,14-Tetrahydroprotoberberine;
            (S)-Tetrahydroprotoberberine
FORMULA     C17H17N
MASS        235.1361
REMARK
REACTION    R04716
ENZYME      2.1.1.122
DBLINKS     CAS: 131-10-2
            PubChem: 7609
            ChEBI: 50400
            NIKKAJI: J356.631E
ATOM        18
            1   C1y C    28.8637  -20.9411
            2   C8y C    27.6524  -21.6398
            3   N1y N    30.0806  -21.6282
            4   C1x C    28.8521  -19.5435
            5   C8y C    27.6641  -23.0432
            6   C8x C    26.4413  -20.9351
            7   C1x C    31.2860  -20.9120
            8   C1x C    30.0923  -23.0258
            9   C8y C    30.0575  -18.8330
            10  C8x C    26.4413  -23.7536
            11  C1x C    28.8811  -23.7362
            12  C8x C    25.2242  -21.6339
            13  C8y C    31.2687  -19.5144
            14  C8x C    30.0399  -17.4471
            15  C8x C    25.2242  -23.0491
            16  C8x C    32.3924  -18.8097
            17  C8x C    31.2337  -16.7366
            18  C8x C    32.4449  -17.4121
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   14  17 2
            17   16  18 2
            18    8  11 1
            19    9  13 2
            20   12  15 2
            21   17  18 1
///
ENTRY       C05205                      Compound
NAME        [Cytochrome c] methionine;
            [Cytochrome c] L-methionine
FORMULA     C6H10N2O2SR2
REACTION    R04717
ENZYME      2.1.1.123       2.1.1.124
DBLINKS     PubChem: 7610
ATOM        13
            1   C1c C    22.1207  -15.0890
            2   C5a C    20.9097  -14.3870
            3   N1b N    23.3316  -14.3870
            4   C1b C    22.1207  -16.4872
            5   N1b N    19.6930  -15.0890
            6   O5a O    20.9097  -12.9890
            7   C5a C    24.5425  -15.0890
            8   C1b C    20.9097  -17.1892
            9   R   R    18.4821  -14.3870
            10  O5a O    24.5425  -16.4872
            11  R   R    25.7533  -14.3870
            12  S2a S    20.9097  -18.5873
            13  C1a C    19.6930  -19.2893
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
///
ENTRY       C05206                      Compound
NAME        Histone L-arginine;
            Histone-arginine
FORMULA     C7H13N5O2R2
REACTION    R04718
ENZYME      2.1.1.125
DBLINKS     PubChem: 7611
ATOM        16
            1   C1c C    20.3421  -16.8697
            2   C1b C    21.5528  -17.5716
            3   C5a C    19.1315  -17.5716
            4   N1b N    20.3421  -15.4719
            5   C1b C    22.7633  -16.8697
            6   N1b N    17.9149  -16.8697
            7   O5a O    19.1315  -18.9692
            8   C5a C    19.1315  -14.7700
            9   C1b C    23.9741  -17.5716
            10  R   R    16.7042  -17.5716
            11  O5a O    17.9149  -15.4719
            12  R   R    19.1315  -13.3721
            13  N1b N    25.1907  -16.8697
            14  C2c C    26.4014  -17.5716
            15  N1a N    27.6120  -16.8697
            16  N2a N    26.4014  -18.9692
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
///
ENTRY       C05207                      Compound
NAME        [Myeline basic protein] L-arginine;
            [Myelin basic protein]-arginine
FORMULA     C7H13N5O2R2
REACTION    R04719
ENZYME      2.1.1.126
DBLINKS     PubChem: 7612
ATOM        16
            1   C1c C    20.3421  -16.8697
            2   C1b C    21.5528  -17.5716
            3   C5a C    19.1315  -17.5716
            4   N1b N    20.3421  -15.4719
            5   C1b C    22.7633  -16.8697
            6   N1b N    17.9149  -16.8697
            7   O5a O    19.1315  -18.9692
            8   C5a C    19.1315  -14.7700
            9   C1b C    23.9741  -17.5716
            10  R   R    16.7042  -17.5716
            11  O5a O    17.9149  -15.4719
            12  R   R    19.1315  -13.3721
            13  N1b N    25.1907  -16.8697
            14  C2c C    26.4014  -17.5716
            15  N1a N    27.6120  -16.8697
            16  N2a N    26.4014  -18.9692
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
///
ENTRY       C05208                      Compound
NAME        1-Alkyl-2-arachidonyl-sn-glycero-3-phosphocholine;
            1-Organyl-2-arachidonyl-sn-glycero-3-phosphocholine
FORMULA     C28H50NO7PR
REMARK
REACTION    R04720
ENZYME      2.3.1.147
DBLINKS     PubChem: 7613
            ChEBI: 28894
ATOM        38
            1   C2b C    -1.3667  -10.2500
            2   C1b C    -2.0852  -10.6740
            3   C1b C    -2.8164  -10.2648
            4   C2b C     0.8042  -10.2500
            5   C1b C     0.1018  -10.6447
            6   C2b C    -0.5764  -10.2500
            7   C1b C     4.5382  -10.6420
            8   C2b C     3.8392  -10.2432
            9   C2b C     3.0305  -10.2509
            10  C1b C     2.3469  -10.6455
            11  C2b C     1.6439  -10.2509
            12  C2b C     5.2583  -10.2208
            13  C1c C    10.4151  -10.6194
            14  C1b C    10.4082  -11.4570
            15  O7a O     9.5807  -10.6159
            16  C1b C    10.4151   -9.7818
            17  O2b O    11.0750  -11.9566
            18  C7a C     8.8895  -10.2137
            19  O2a O    11.1168   -9.3193
            20  P1b P    11.9137  -11.9566
            21  C1b C     8.1906  -10.6159
            22  O6a O     8.9005   -9.3980
            23  O2b O    12.7523  -11.9566
            24  O1c O    11.9240  -11.1168
            25  O1c O    11.9206  -12.7940
            26  C1b C     7.4995  -10.2212
            27  C1b C    13.1747  -12.6805
            28  C1b C     6.8005  -10.6194
            29  C1b C    14.0092  -12.6805
            30  C2b C     6.1017  -10.2212
            31  N1d N    14.4247  -13.4043 #+
            32  C1a C    15.2609  -13.3974
            33  C1a C    13.9389  -14.0930
            34  C1a C    14.8402  -14.1346
            35  R   R    11.8627   -9.6972
            36  C1b C    -3.5390  -10.6888
            37  C1b C    -4.2661  -10.2796
            38  C1a C    -4.9887  -10.7036
BOND        37
            1     9  10 1
            2    10  11 1
            3     1   2 1
            4     7  12 1
            5     2   3 1
            6    13  14 1
            7    13  15 1
            8    13  16 1
            9    14  17 1
            10   15  18 1
            11   16  19 1
            12   17  20 1
            13   18  21 1
            14   18  22 2
            15   20  23 1
            16   20  24 1
            17   20  25 2
            18   21  26 1
            19   23  27 1
            20   26  28 1
            21   27  29 1
            22   28  30 1
            23   29  31 1
            24   31  32 1
            25   31  33 1
            26   31  34 1
            27    4   5 1
            28   19  35 1
            29   30  12 2
            30   11   4 2
            31    6   1 2
            32    5   6 1
            33    3  36 1
            34    7   8 1
            35   36  37 1
            36    8   9 2
            37   37  38 1
///
ENTRY       C05209                      Compound
NAME        1-Alkyl-2-lyso-sn-glycero-3-phosphoethanolamine;
            1-Organyl-2-lyso-sn-glycero-3-phosphoethanolamine;
            1-Radyl-2-lyso-sn-glycero-3-phosphoethanolamine
FORMULA     C5H13NO6PR
REMARK
COMMENT     R=alkyl or acyl group
REACTION    R04720 R04721
ENZYME      2.3.1.147       2.3.1.148
DBLINKS     PubChem: 7614
ATOM        14
            1   C1c C    10.1151   -5.8277
            2   C1b C    10.1082   -6.6570
            3   O1a O     9.2890   -5.8242
            4   C1b C    10.1151   -4.9985
            5   O2b O    10.7667   -7.1524
            6   O2a O    10.8085   -4.5401
            7   P1b P    11.5970   -7.1524
            8   O2b O    12.4273   -7.1524
            9   O1c O    11.6073   -6.3210
            10  O1c O    11.6039   -7.9815
            11  C1b C    12.8455   -7.8680
            12  C1b C    13.6717   -7.8680
            13  N1a N    14.0830   -8.5835
            14  R   R    11.5460   -4.9139
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13    6  14 1
///
ENTRY       C05210                      Compound
NAME        1-Alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine;
            1-Organyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine
FORMULA     C25H43NO7PR
REMARK
REACTION    R04720
ENZYME      2.3.1.147
DBLINKS     PubChem: 7615
ATOM        35
            1   C2b C    -1.4667  -10.7292
            2   C1b C    -2.1894  -11.1532
            3   C1b C    -2.9247  -10.7440
            4   C2b C     0.7125  -10.7292
            5   C1b C     0.0060  -11.1239
            6   C2b C    -0.6722  -10.7292
            7   C1b C     4.4674  -11.1212
            8   C2b C     3.7642  -10.7224
            9   C2b C     2.9513  -10.7301
            10  C1b C     2.2636  -11.1247
            11  C2b C     1.5564  -10.7301
            12  C2b C     5.1916  -10.7000
            13  C1c C    10.3734  -11.0986
            14  C1b C    10.3665  -11.9403
            15  O7a O     9.5349  -11.0951
            16  C1b C    10.3734  -10.2568
            17  O2b O    11.0375  -12.4441
            18  C7a C     8.8395  -10.6929
            19  O2a O    11.0793   -9.7901
            20  P1b P    11.8804  -12.4441
            21  C1b C     8.1364  -11.0951
            22  O6a O     8.8505   -9.8730
            23  O2b O    12.7231  -12.4441
            24  O1c O    11.8907  -11.6001
            25  O1c O    11.8873  -13.2857
            26  C1b C     7.4412  -10.7004
            27  C1b C    13.1455  -13.1722
            28  C1b C     6.7422  -11.0986
            29  C1b C    13.9842  -13.1722
            30  C2b C     6.0392  -10.7004
            31  N1a N    14.4039  -13.8960
            32  R   R    11.8294  -10.1722
            33  C1b C    -3.6515  -11.1680
            34  C1b C    -4.3828  -10.7588
            35  C1a C    -5.1095  -11.1828
BOND        34
            1     9  10 1
            2    10  11 1
            3     1   2 1
            4     7  12 1
            5     2   3 1
            6    13  14 1
            7    13  15 1
            8    13  16 1
            9    14  17 1
            10   15  18 1
            11   16  19 1
            12   17  20 1
            13   18  21 1
            14   18  22 2
            15   20  23 1
            16   20  24 1
            17   20  25 2
            18   21  26 1
            19   23  27 1
            20   26  28 1
            21   27  29 1
            22   28  30 1
            23   29  31 1
            24    4   5 1
            25   19  32 1
            26   30  12 2
            27   11   4 2
            28    6   1 2
            29    5   6 1
            30    3  33 1
            31    7   8 1
            32   33  34 1
            33    8   9 2
            34   34  35 1
///
ENTRY       C05212                      Compound
NAME        1-Radyl-2-acyl-sn-glycero-3-phosphocholine;
            1-Organyl-2-acyl-sn-glycero-3-phosphocholine;
            2-Acyl-1-alkyl-sn-glycero-3-phosphocholine
FORMULA     C9H19NO7PR2
REMARK
REACTION    R03438 R04721 R07387 R07389
PATHWAY     ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.148       2.7.8.2         3.1.1.4
DBLINKS     PubChem: 7616
ATOM        20
            1   C1c C     3.0776  -11.0903
            2   C1b C     3.0707  -11.9195
            3   O7a O     2.2515  -11.0868
            4   C1b C     3.0776  -10.2610
            5   O2b O     3.7334  -12.4107
            6   O2a O     3.7752   -9.7984
            7   P1b P     4.5637  -12.4107
            8   O2b O     5.3940  -12.4107
            9   O1c O     4.5740  -11.5793
            10  O1c O     4.5706  -13.2398
            11  C1b C     5.8122  -13.1263
            12  C1b C     6.6383  -13.1263
            13  N1d N     7.0497  -13.8460 #+
            14  C1a C     7.8776  -13.8391
            15  C1a C     6.5722  -14.5263
            16  C1a C     7.4610  -14.5679
            17  R   R     4.5127  -10.1764
            18  C7a C     1.5375  -10.6667
            19  R   R     0.8208  -11.0833
            20  O6a O     1.5333   -9.8375
BOND        19
            1     1   4 1
            2     2   5 1
            3     4   6 1
            4     5   7 1
            5     7   8 1
            6     7   9 1
            7     7  10 2
            8     8  11 1
            9    11  12 1
            10   12  13 1
            11   13  14 1
            12   13  15 1
            13   13  16 1
            14    6  17 1
            15    3  18 1
            16    1   2 1
            17   18  19 1
            18    1   3 1
            19   18  20 2
///
ENTRY       C05217                      Compound
NAME        1-Organyl-2-lyso-sn-glycero-3-phospholipid
FORMULA     C3H7O6PR2
REACTION    R04722
ENZYME      2.3.1.149
DBLINKS     PubChem: 7617
ATOM        12
            1   C1c C     4.8318   -7.4610
            2   C1b C     4.8249   -8.2903
            3   O1a O     4.0057   -7.4575
            4   C1b C     4.8318   -6.6318
            5   O2b O     5.4834   -8.7857
            6   O2a O     5.5252   -6.1734
            7   P1b P     6.3137   -8.7857
            8   O2b O     7.1440   -8.7857
            9   O1c O     6.3240   -7.9543
            10  O1c O     6.3206   -9.6148
            11  R   R     7.5622   -9.5013
            12  R   R     6.2627   -6.5472
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6  12 1
///
ENTRY       C05218                      Compound
NAME        1-Radyl-2-acetyl-sn-glycero-3-phospholipid;
            1-Alkyl-2-acetyl-sn-glycero-3-phospholipid
FORMULA     C5H9O7PR2
REACTION    R04722
ENZYME      2.3.1.149
DBLINKS     PubChem: 7618
ATOM        15
            1   C1c C     2.5693   -6.7235
            2   C1b C     2.5624   -7.5528
            3   O7a O     1.7432   -6.7200
            4   C1b C     2.5693   -5.8943
            5   O2b O     3.2209   -8.0482
            6   O2a O     3.2627   -5.4359
            7   P1b P     4.0512   -8.0482
            8   O2b O     4.8815   -8.0482
            9   O1c O     4.0615   -7.2168
            10  O1c O     4.0581   -8.8773
            11  R   R     5.2997   -8.7638
            12  R   R     4.0002   -5.8097
            13  C7a C     1.0292   -6.3042
            14  C1a C     0.3167   -6.7167
            15  O6a O     1.0302   -5.4792
BOND        14
            1     1   4 1
            2     2   5 1
            3     4   6 1
            4     5   7 1
            5     7   8 1
            6     7   9 1
            7     7  10 2
            8     8  11 1
            9     6  12 1
            10    3  13 1
            11    1   2 1
            12   13  14 1
            13    1   3 1
            14   13  15 2
///
ENTRY       C05220                      Compound
NAME        5,6,8,14-Tetradehydro-3,6-dimethoxy-17-methyl-morphinan-4,7-diol;
            Salutaridinol
FORMULA     C19H23NO4
MASS        329.1627
REMARK
REACTION    R04697 R04723
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.248       2.3.1.150
DBLINKS     PubChem: 7619
            ChEBI: 18373
            3DMET: B01828
            NIKKAJI: J13.021D
ATOM        24
            1   C1z C    -0.0862   -0.2448
            2   C8y C    -0.0862    0.5621
            3   C2y C     0.6069   -0.6517
            4   C2x C    -0.7862   -0.6414
            5   C1x C     0.6069    0.1655
            6   C8y C     0.6103    0.9621
            7   C8y C    -0.7862    0.9621
            8   C1y C     1.3069   -0.2483
            9   C2x C     0.6034   -1.4552
            10  C2y C    -0.7931   -1.4448
            11  C1x C     2.0000    0.1552
            12  C1x C     1.3103    0.5552
            13  C8x C     0.6103    1.7690
            14  C8y C    -0.7862    1.7690
            15  O1a O    -1.4862    0.5552
            16  N1y N     2.0069   -0.6552
            17  C1y C    -0.0966   -1.8517
            18  O2a O    -1.4931   -1.8448
            19  C8x C    -0.0828    2.1759
            20  O2a O    -1.4862    2.1759
            21  C1a C     2.7862   -0.4414
            22  O1a O    -0.1034   -2.6621
            23  C1a C    -2.1897   -1.4379
            24  C1a C    -2.1862    1.7724
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   10  18 1
            18   13  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 1 #Down
            22   18  23 1
            23   20  24 1
            24    8  12 1
            25   10  17 1
            26   11  16 1
            27   14  19 2
///
ENTRY       C05223                      Compound
NAME        Dodecanoyl-[acyl-carrier protein];
            Dodecanoyl-[acp];
            Lauroyl-[acyl-carrier protein]
FORMULA     C12H23OSR
REMARK
REACTION    R04014 R04724 R04725 R04726 R05146
PATHWAY     ko00061  Fatty acid biosynthesis
            ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.9         1.3.1.10        2.3.1.41        2.3.1.85
            2.3.1.86        2.3.1.179       2.3.1.180       2.3.1.-
            3.1.2.14        3.1.2.21
DBLINKS     PubChem: 7620
            ChEBI: 16759
ATOM        15
            1   C1b C    27.3717  -16.8759
            2   C1b C    28.5729  -16.1704
            3   C1b C    26.1587  -16.1704
            4   C1b C    29.7917  -16.8643
            5   C1b C    24.9516  -16.8759
            6   C5a C    30.9989  -16.1645
            7   C1b C    23.7328  -16.1821
            8   S2a S    32.2177  -16.8585
            9   O5a O    30.9931  -14.7591
            10  C1b C    22.5316  -16.8818
            11  R   R    33.6113  -16.8585
            12  C1b C    21.3128  -16.1821
            13  C1b C    20.0999  -16.8759
            14  C1b C    18.8811  -16.1704
            15  C1a C    17.6623  -16.8643
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
///
ENTRY       C05226                      Compound
NAME        N-Carbamoyl-D-amino acid
FORMULA     C3H5N2O3R
REACTION    R02190
ENZYME      3.5.1.77
DBLINKS     PubChem: 7623
ATOM        9
            1   C6a C     7.8667   -5.0250
            2   O6a O     8.5811   -4.6083
            3   O6a O     7.1480   -4.6083
            4   C1c C     7.8667   -5.8542
            5   N1b N     7.1480   -6.2667
            6   R   R     8.5811   -6.2667
            7   C5a C     7.1480   -7.0958
            8   O5a O     6.4294   -7.5125
            9   N1a N     7.8667   -7.5125
BOND        8
            1     4   5 1 #Up
            2     1   3 2
            3     4   6 1
            4     1   2 1
            5     5   7 1
            6     1   4 1
            7     7   8 2
            8     7   9 1
///
ENTRY       C05227                      Compound
NAME        UDP-sugar;
            UDP-monosaccharide
COMMENT     generic compound in reaction hierarchy
REACTION    R03986 R08845
ENZYME      2.7.7.64        3.6.1.45
DBLINKS     PubChem: 7624
            ChEBI: 17297
///
ENTRY       C05229                      Compound
NAME        Phaseollidin hydrate
FORMULA     C20H22O5
MASS        342.1467
REACTION    R04728
ENZYME      4.2.1.97
DBLINKS     PubChem: 7625
            ChEBI: 17465
            NIKKAJI: J2.755.064I
ATOM        25
            1   C1y C     0.4690    0.5931
            2   C1y C     0.4724    1.3966
            3   C8y C     1.1724    0.1897
            4   O2x O    -0.2207    0.1862
            5   C8y C    -0.9172    1.3966
            6   C1x C     1.1759    1.7931
            7   C8y C     1.8690    0.5931
            8   C8x C     1.1724   -0.6138
            9   C8y C    -0.9207    0.5966
            10  C8x C    -1.6138    1.8035
            11  O2x O     1.8690    1.4034
            12  C8x C     2.5655    0.1931
            13  C8x C     1.8724   -1.0172
            14  C8y C    -1.6207    0.1966
            15  C8x C    -2.3069    1.4069
            16  C8y C     2.5655   -0.6138
            17  C8y C    -2.3103    0.6034
            18  C1b C    -1.6241   -0.6103
            19  O1a O     3.2690   -1.0172
            20  O1a O    -3.0172    0.2034
            21  C1b C    -0.9276   -1.0138
            22  C1d C    -0.9241   -1.8207
            23  C1a C    -1.6276   -2.2241
            24  C1a C    -0.2241   -2.2241
            25  O1a O    -0.2138   -1.4000
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 2
            15   12  16 2
            16   14  17 2
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 1
            25    5   9 2
            26    7  11 1
            27   13  16 1
            28   15  17 1
///
ENTRY       C05230                      Compound
NAME        Phaseollidin;
            (-)-Phaseollidin
FORMULA     C20H20O4
MASS        324.1362
REMARK
REACTION    R04728
ENZYME      4.2.1.97
DBLINKS     CAS: 37831-70-2
            PubChem: 7626
            ChEBI: 17556
            KNApSAcK: C00002558
            3DMET: B01829
            NIKKAJI: J18.400D
ATOM        24
            1   C1y C     0.4586    0.5345
            2   C1y C     0.4621    1.3379
            3   C8y C     1.1621    0.1310
            4   O2x O    -0.2310    0.1276
            5   C8y C    -0.9276    1.3379
            6   C1x C     1.1655    1.7345
            7   C8y C     1.8586    0.5345
            8   C8x C     1.1621   -0.6724
            9   C8y C    -0.9310    0.5379
            10  C8x C    -1.6241    1.7448
            11  O2x O     1.8586    1.3448
            12  C8x C     2.5552    0.1345
            13  C8x C     1.8621   -1.0759
            14  C8y C    -1.6310    0.1379
            15  C8x C    -2.3172    1.3483
            16  C8y C     2.5552   -0.6724
            17  C8y C    -2.3207    0.5448
            18  C1b C    -1.6345   -0.6690
            19  O1a O     3.2586   -1.0759
            20  O1a O    -3.0276    0.1448
            21  C2b C    -0.9379   -1.0724
            22  C2c C    -0.9345   -1.8793
            23  C1a C    -1.6379   -2.2828
            24  C1a C    -0.2345   -2.2828
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 2
            15   12  16 2
            16   14  17 2
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   21  22 2
            22   22  23 1
            23   22  24 1
            24    5   9 2
            25    7  11 1
            26   13  16 1
            27   15  17 1
///
ENTRY       C05231                      Compound
NAME        L-3-Aminobutyryl-CoA
FORMULA     C25H43N8O17P3S
MASS        852.168
REACTION    R03030
ENZYME      4.3.1.14
DBLINKS     PubChem: 7627
            ChEBI: 15512
            NIKKAJI: J2.755.065G
ATOM        54
            1   N4y N     4.1474  -10.6031
            2   C1y C     3.2625  -11.2012
            3   C8y C     5.4786  -10.6031
            4   C8x C     4.1474   -9.8320
            5   C1y C     3.0307  -11.9171
            6   O2x O     2.6335  -10.7487
            7   C8y C     5.4786   -9.8320
            8   N5x N     6.1428  -10.9943
            9   N5x N     4.8151   -9.4451
            10  C1y C     2.2527  -11.9171
            11  O1a O     3.4805  -12.5323
            12  C1y C     2.0148  -11.1908
            13  C8y C     6.1428   -9.4520
            14  C8x C     6.8098  -10.6031
            15  O2b O     1.8107  -12.5358
            16  C1b C     1.2988  -10.9701
            17  N5x N     6.8098   -9.8320
            18  N1a N     6.1393   -8.6956
            19  P1b P     1.0533  -12.4599
            20  O2b O     0.2581  -11.4570
            21  O1c O     1.1120  -11.7336
            22  O1c O     0.3098  -12.4772
            23  O1c O     1.0499  -13.2241
            24  P1b P    -0.9552  -11.4708
            25  O2c O    -0.9621  -13.1303
            26  O1c O    -0.9483  -10.5997
            27  O1c O    -1.7228  -11.4570
            28  P1b P    -0.9586  -14.6380
            29  O2b O    -0.1668  -14.6243
            30  O1c O    -0.9517  -15.3885
            31  O1c O    -1.7263  -14.6243
            32  C1b C     0.4898  -14.2401
            33  C1d C     1.1464  -14.6243
            34  C1c C     1.8072  -14.2401
            35  C1a C     1.1464  -15.3850
            36  C1a C     1.1395  -13.7807
            37  C5a C     2.4672  -14.6243
            38  O1a O     1.8072  -13.4835
            39  N1b N     3.1280  -14.2401
            40  O5a O     2.4672  -15.3850
            41  C1b C     3.7880  -14.6243
            42  C1b C     4.4447  -14.2401
            43  C5a C     5.1055  -14.6243
            44  N1b N     5.7655  -14.2401
            45  O5a O     5.1055  -15.3850
            46  C1b C     6.4263  -14.6243
            47  C1b C     7.0829  -14.2401
            48  S2a S     7.7430  -14.6243
            49  C5a C     8.4038  -14.2401
            50  C1b C     9.0603  -14.6243
            51  O5a O     8.4038  -13.4801
            52  C1c C     9.7246  -14.2401
            53  C1a C    10.3811  -14.6243
            54  N1a N     9.7266  -13.4727
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53    7   9 1
            54   10  12 1
            55   14  17 1
            56   52  54 1 #Up
///
ENTRY       C05232                      Compound
NAME        (2S)-2-Methylacyl-CoA
FORMULA     C24H39N7O17P3SR
REACTION    R04729
ENZYME      5.1.99.4
DBLINKS     PubChem: 7628
            ChEBI: 15451
ATOM        53
            1   N4y N     4.0297  -14.3505
            2   C1y C     3.7207  -15.6552
            3   C8y C     2.7113  -14.3505
            4   C8x C     4.0297  -13.5889
            5   C1y C     3.4875  -16.3651
            6   O2x O     3.0943  -15.2102
            7   C8y C     2.7113  -13.5889
            8   N5x N     2.0539  -14.7370
            9   N5x N     3.3723  -13.2060
            10  C1y C     2.7182  -16.3651
            11  O1a O     3.9290  -16.9701
            12  C1y C     2.4858  -15.6448
            13  C8y C     2.0539  -13.2171
            14  C8x C     1.4033  -14.3505
            15  O2b O     2.3395  -16.9004
            16  C1b C     1.7793  -15.4254
            17  N5x N     1.4033  -13.5889
            18  N1a N     2.0539  -12.4682
            19  P1b P     1.5392  -16.8935
            20  O2b O     0.7569  -15.9125
            21  O1c O     0.8017  -16.9142
            22  O1c O     1.4764  -16.0829
            23  O1c O     1.5323  -17.6517
            24  P1b P    -0.4504  -15.9228
            25  O2c O    -0.4504  -17.5165
            26  O1c O    -0.4435  -15.1647
            27  O1c O    -1.2017  -15.9125
            28  P1b P    -0.4470  -19.0501
            29  O2b O     0.3395  -19.0329
            30  O1c O    -0.4573  -19.9374
            31  O1c O    -1.1983  -19.0363
            32  C1b C     0.9859  -18.6535
            33  C1d C     1.6365  -19.0363
            34  C1c C     2.6107  -18.6224
            35  C1a C     1.6469  -19.7076
            36  C1a C     1.6469  -18.3230
            37  C5a C     3.2647  -19.0053
            38  O1a O     2.6107  -17.8746
            39  N1b N     3.9117  -18.6224
            40  O5a O     3.2647  -19.7531
            41  C1b C     4.5658  -19.0053
            42  C1b C     5.2129  -18.6224
            43  C5a C     5.8669  -19.0053
            44  N1b N     6.5210  -18.6224
            45  O5a O     5.8669  -19.7531
            46  C1b C     7.1639  -19.0018
            47  C1b C     7.8180  -18.6224
            48  S2a S     8.4651  -19.0053
            49  C5a C     9.1156  -18.6190
            50  C1c C     9.7697  -18.9984
            51  O5a O     9.1156  -17.8711
            52  R   R    10.4239  -18.6194
            53  C1a C     9.7695  -19.7528
BOND        55
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 2
            6     3   8 1
            7     4   9 2
            8     5  10 1
            9     5  11 1 #Down
            10    6  12 1
            11    7  13 1
            12    8  14 2
            13   10  15 1 #Down
            14   12  16 1 #Up
            15   13  17 2
            16   13  18 1
            17   15  19 1
            18   16  20 1
            19   19  21 1
            20   19  22 1
            21   19  23 2
            22   20  24 1
            23   24  25 1
            24   24  26 1
            25   24  27 2
            26   25  28 1
            27   28  29 1
            28   28  30 1
            29   28  31 2
            30   29  32 1
            31   32  33 1
            32   33  34 1
            33   33  35 1
            34   33  36 1
            35   34  37 1
            36   34  38 1
            37   37  39 1
            38   37  40 2
            39   39  41 1
            40   41  42 1
            41   42  43 1
            42   43  44 1
            43   43  45 2
            44   44  46 1
            45   46  47 1
            46   47  48 1
            47   48  49 1
            48   49  50 1
            49   49  51 2
            50    7   9 1
            51   10  12 1
            52   14  17 1
            53   50  52 1
            54    2   1 1 #Up
            55   50  53 1 #Down
///
ENTRY       C05234                      Compound
NAME        Detyrosinated alpha-tubulin
FORMULA     C2H4NO2R(C2H2NOR)n
REACTION    R04730
ENZYME      6.3.2.25
DBLINKS     PubChem: 7629
ATOM        11
            1   N1a N    33.7400  -22.6800
            2   C1c C    34.9300  -21.9800
            3   C5a C    36.1900  -22.6800
            4   N1b N    37.3800  -21.9800
            5   O5a O    36.1900  -24.0800
            6   C1c C    38.5700  -22.6800
            7   R   R    38.5700  -24.0800
            8   C6a C    39.8300  -21.9800
            9   O6a O    39.8300  -20.5800
            10  O6a O    41.0200  -22.6800
            11  R   R    34.9300  -20.5800
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     6   7 1 #Down
            7     6   8 1
            8     8   9 2
            9     8  10 1
            10    2  11 1 #Up
BRACKET     1    36.0500  -24.9900   36.0500  -20.5100
            1    38.6400  -20.5100   38.6400  -24.9900
            1  n
  ORIGINAL  1    3   4   5   6   7
  REPEAT    1
///
ENTRY       C05235                      Compound
NAME        Hydroxyacetone;
            Acetol;
            1-Hydroxy-2-propanone;
            2-Ketopropyl alcohol;
            Acetone alcohol;
            Pyruvinalcohol;
            Pyruvic alcohol;
            Methylketol
FORMULA     C3H6O2
MASS        74.0368
REACTION    R02528
PATHWAY     ko00260  Glycine, serine and threonine metabolism
ENZYME      1.1.1.-
DBLINKS     CAS: 116-09-6
            PubChem: 7630
            ChEBI: 27957
            KNApSAcK: C00019558
            3DMET: B00761
            NIKKAJI: J2.470H
ATOM        5
            1   C5a C    -0.3724    0.0000
            2   C1b C     0.5586    0.5414
            3   C1a C    -0.3724   -1.0793
            4   O5a O    -1.3241    0.5414
            5   O1a O     1.5103    0.0000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C05236                      Compound
NAME        5-Methyltetrahydropteroyl-L-glutamate
DBLINKS     PubChem: 7631
///
ENTRY       C05237                      Compound
NAME        Tetrahydropteroyl-L-glutamate
DBLINKS     PubChem: 7632
///
ENTRY       C05239                      Compound
NAME        5-Aminoimidazole;
            Aminoimidazole;
            4-Aminoimidazole
FORMULA     C3H5N3
MASS        83.0483
REACTION    R04731 R04732
PATHWAY     ko00230  Purine metabolism
ENZYME      3.5.4.8         4.1.1.-
DBLINKS     CAS: 4919-03-3
            PubChem: 7633
            ChEBI: 16607
            3DMET: B00762
            NIKKAJI: J507.002C
ATOM        6
            1   C8y C    -0.4310   -0.1241
            2   C8x C    -0.4310    0.6241
            3   N4x N     0.2138   -0.5000
            4   N1a N    -1.0793   -0.5000
            5   N5x N     0.8655    0.6241
            6   C8x C     0.8655   -0.1241
BOND        6
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   6 2
///
ENTRY       C05241                      Compound
NAME        Ureidoglycolate
DBLINKS     PubChem: 7634
            ChEBI: 49050
///
ENTRY       C05242                      Compound
NAME        6-Hydroxy-2-oxohexanoate
DBLINKS     PubChem: 7635
            ChEBI: 28028
            NIKKAJI: J2.755.074F
///
ENTRY       C05243                      Compound
NAME        (R)-N-Methylcoclaurine;
            (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-
            methyl-7-isoquinolinol
FORMULA     C18H21NO3
MASS        299.1521
REMARK
REACTION    R04694 R05210 R05215 R08458
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
ENZYME      1.14.21.3
DBLINKS     CAS: 5096-70-8
            PubChem: 7636
            ChEBI: 16387
            KNApSAcK: C00025619
            3DMET: B01830
            NIKKAJI: J564.027J
ATOM        22
            1   C8y C    -0.5552   -0.5034
            2   C1y C     0.1621   -0.0897
            3   C8y C    -0.5586   -1.3310
            4   C8x C    -1.2724   -0.0862
            5   C1b C     0.1655    0.7379
            6   N1y N     0.8759   -0.5103
            7   C8x C    -1.2724   -1.7448
            8   C1x C     0.1552   -1.7483
            9   C8y C    -1.9931   -0.5034
            10  C8y C     0.8793    1.1517
            11  C1x C     0.8724   -1.3379
            12  C1a C     1.5966   -0.0966
            13  C8y C    -1.9931   -1.3310
            14  O1a O    -2.7103   -0.0862
            15  C8x C     0.8897    1.9793
            16  C8x C     1.5931    0.7276
            17  O2a O    -2.7103   -1.7448
            18  C8x C     1.6103    2.3862
            19  C8x C     2.3172    1.1345
            20  C1a C    -3.4310   -1.3345
            21  C8y C     2.3241    1.9655
            22  O1a O     3.0483    2.3724
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   21  22 1
            22    8  11 1
            23    9  13 2
            24   19  21 1
///
ENTRY       C05247                      Compound
NAME        10-Hydroxydihydrosanguinarine
FORMULA     C20H15NO5
MASS        349.095
REMARK
REACTION    R04702 R04707
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.56      2.1.1.119
DBLINKS     PubChem: 7637
            ChEBI: 15878
            3DMET: B01831
            NIKKAJI: J2.187.611I
ATOM        26
            1   C8y C    15.6523  -13.8855
            2   C8y C    14.9386  -14.2964
            3   C8y C    16.3701  -14.3118
            4   C8x C    15.6663  -13.0640
            5   C8y C    14.9232  -15.1194
            6   C8y C    14.2222  -13.8716
            7   C8y C    17.0838  -13.9080
            8   N1y N    16.3631  -15.1404
            9   C8x C    16.3855  -12.6602
            10  C1x C    15.6411  -15.5456
            11  C8x C    13.5015  -14.2893
            12  O1a O    14.2277  -13.0486
            13  C8y C    17.0978  -13.0808
            14  C8x C    17.7877  -14.3272
            15  C1a C    17.0809  -15.5526
            16  C8x C    17.8101  -12.6826
            17  C8y C    18.5055  -13.9178
            18  C8y C    18.5195  -13.0948
            19  O2x O    19.2809  -14.1870
            20  O2x O    19.3033  -12.8593
            21  C1x C    19.7772  -13.5295
            22  C8y C    14.2072  -15.5406
            23  C8y C    13.4945  -15.1179
            24  O2x O    12.8722  -15.6652
            25  C1x C    13.2004  -16.4260
            26  O2x O    14.0254  -16.3491
BOND        31
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5     5  22 1
            6     5  10 1
            7     6  11 2
            8     6  12 1
            9     7  13 2
            10    7  14 1
            11    8  15 1
            12   13  16 1
            13   14  17 2
            14   16  18 2
            15   17  19 1
            16   18  20 1
            17   19  21 1
            18    8  10 1
            19    9  13 1
            20   11  23 1
            21   17  18 1
            22   20  21 1
            23    1   2 1
            24    1   3 2
            25    1   4 1
            26    2   5 2
            27   22  23 2
            28   23  24 1
            29   24  25 1
            30   25  26 1
            31   26  22 1
///
ENTRY       C05250                      Compound
NAME        [Protein-PII];
            Nitrogen regulatory protein P-II
FORMULA     C10H10N2O3R2
REACTION    R04733
ENZYME      2.7.7.59
DBLINKS     PubChem: 7638
ATOM        17
            1   C1c C    36.4685  -23.4743
            2   C1b C    37.6547  -24.1698
            3   C5a C    35.2822  -24.1581
            4   N1b N    36.4744  -22.1129
            5   C8y C    38.8351  -23.4860
            6   N1b N    33.5234  -23.6204
            7   O5a O    35.2765  -25.5255
            8   C5a C    35.2939  -21.4174
            9   C8x C    38.8351  -22.1069
            10  C8x C    40.0214  -24.1872
            11  R   R    32.3372  -24.2982
            12  O5a O    34.1077  -22.1012
            13  R   R    35.2999  -20.0500
            14  C8x C    40.0214  -21.4174
            15  C8x C    41.2193  -23.4860
            16  C8y C    41.2193  -22.1069
            17  O1a O    42.4055  -21.4174
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   14  16 1
            16   16  17 1
            17   15  16 2
///
ENTRY       C05251                      Compound
NAME        Ubiquinone-0
ENZYME      2.2.1.6 (I)
DBLINKS     PubChem: 7639
            ChEBI: 27906
///
ENTRY       C05252                      Compound
NAME        2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-Tri-
            hydroxypropyl)-5,6,7,8-tetrahydroxypterin
FORMULA     C9H15N5O8
MASS        321.0921
DBLINKS     PubChem: 7640
            NIKKAJI: J2.755.075D
ATOM        22
            1   C8y C    -0.9759    0.2310
            2   C8y C    -0.9793   -0.6000
            3   N1y N    -0.2552    0.6379
            4   C8y C    -1.6931    0.6414
            5   N1y N    -0.2621   -1.0172
            6   N5x N    -1.6931   -1.0172
            7   C1z C     0.4621    0.2241
            8   O1b O    -0.2517    1.4690
            9   N4x N    -2.4103    0.2310
            10  O5x O    -1.6897    1.4724
            11  C1y C     0.4586   -0.6034
            12  O1b O    -0.2655   -1.8483
            13  C8y C    -2.4103   -0.6000
            14  C1c C     1.1724    0.6379
            15  O1a O     1.1724   -0.1897
            16  O1a O     1.1655   -1.0207
            17  N1a N    -3.1310   -1.0172
            18  C1c C     1.8897    0.2276
            19  O1a O     1.1690    1.4690
            20  C1b C     2.6034    0.6379
            21  O1a O     2.6034   -0.1897
            22  O1a O     3.3207    0.2276
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22    7  11 1
            23    9  13 1
///
ENTRY       C05253                      Compound
NAME        2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-
            dihydroxypterin
FORMULA     C9H15N5O6
MASS        289.1022
DBLINKS     PubChem: 7641
            NIKKAJI: J2.755.076B
ATOM        20
            1   C8y C    -0.8931    0.3138
            2   C8y C    -0.8966   -0.5138
            3   N1x N    -0.1724    0.7241
            4   C8y C    -1.6103    0.7276
            5   N1y N    -0.1793   -0.9345
            6   N5x N    -1.6103   -0.9310
            7   C1y C     0.5448    0.3069
            8   N4x N    -2.3310    0.3138
            9   O5x O    -1.6103    1.5552
            10  C1y C     0.5414   -0.5207
            11  O1b O    -0.1828   -1.7621
            12  C8y C    -2.3310   -0.5138
            13  C1c C     1.2517    0.7241
            14  O1a O     1.2483   -0.9345
            15  N1a N    -3.0483   -0.9310
            16  C1c C     1.9690    0.3103
            17  O1a O     1.2517    1.5517
            18  C1b C     2.6862    0.7241
            19  O1a O     1.9690   -0.5138
            20  O1a O     3.4034    0.3103
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20    7  10 1
            21    8  12 1
///
ENTRY       C05258                      Compound
NAME        (S)-3-Hydroxyhexadecanoyl-CoA
FORMULA     C37H66N7O18P3S
MASS        1021.3398
REACTION    R04737 R04738
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        1.1.1.211       4.2.1.17        4.2.1.74
DBLINKS     PubChem: 7645
            ChEBI: 27402
            3DMET: B04987
            NIKKAJI: J2.755.077K
ATOM        66
            1   C1b C    13.1760  -11.0527
            2   C1b C    13.8905  -10.6402
            3   C1b C    14.6049  -11.0527
            4   C1b C    15.3194  -10.6402
            5   C1b C    16.0339  -11.0527
            6   C1b C    16.7484  -10.6402
            7   C1b C    17.4628  -11.0527
            8   C1b C    18.1773  -10.6402
            9   C1b C    18.8918  -11.0527
            10  C1b C    19.6062  -10.6402
            11  C1b C    20.3207  -11.0527
            12  C1b C    21.0352  -10.6402
            13  C1a C    21.7497  -11.0527
            14  N4y N     6.2774   -6.3263
            15  C1y C     5.9635   -7.6456
            16  C8y C     4.9547   -6.3263
            17  C8x C     6.2850   -5.5617
            18  O2x O     5.3425   -7.1922
            19  C1y C     5.7330   -8.3617
            20  C8y C     4.9547   -5.5617
            21  N5x N     4.2882   -6.7210
            22  N5x N     5.6178   -5.1850
            23  C1y C     4.7208   -7.6318
            24  C1y C     4.9616   -8.3617
            25  O1a O     6.1836   -8.9724
            26  C8y C     4.2882   -5.1948
            27  C8x C     3.6320   -6.3263
            28  C1b C     4.0122   -7.4116
            29  O2b O     4.5780   -8.9061
            30  N5x N     3.6320   -5.5617
            31  N1a N     4.2882   -4.4309
            32  O2b O     2.9717   -7.9043
            33  P1b P     3.7713   -8.9027
            34  P1b P     1.7642   -7.9181
            35  O1c O     3.8238   -8.1762
            36  O1c O     3.0241   -8.9165
            37  O1c O     3.7644   -9.6603
            38  O2c O     1.7642   -9.5203
            39  O1c O     1.7711   -7.1501
            40  O1c O     1.0031   -7.9043
            41  P1b P     1.7677  -11.0741
            42  O2b O     2.5597  -11.0527
            43  O1c O     1.7573  -11.9677
            44  O1c O     1.0066  -11.0561
            45  C1b C     3.2091  -10.6760
            46  C1d C     3.8728  -11.0527
            47  C1c C     4.5290  -10.6760
            48  C1a C     3.8583  -11.7268
            49  C1a C     3.8514  -10.2710
            50  C5a C     5.1817  -11.0527
            51  O1a O     4.5290   -9.9150
            52  N1b N     5.8414  -10.6760
            53  O5a O     5.1817  -11.8138
            54  C1b C     6.4941  -11.0527
            55  C1b C     7.1537  -10.6760
            56  C5a C     7.8140  -11.0527
            57  N1b N     8.4668  -10.6760
            58  O5a O     7.8140  -11.8138
            59  C1b C     9.1264  -11.0527
            60  C1b C     9.7757  -10.6725
            61  S2a S    10.4353  -11.0527
            62  C5a C    11.0811  -10.6794
            63  C1b C    11.7373  -11.0527
            64  O5a O    11.0811   -9.9219
            65  C1c C    12.3901  -10.6794
            66  O1a O    12.3901   -9.9219
BOND        68
            1     3   4 1
            2     7   8 1
            3     8   9 1
            4     4   5 1
            5     9  10 1
            6     2   3 1
            7    10  11 1
            8     5   6 1
            9    11  12 1
            10    1   2 1
            11   12  13 1
            12    6   7 1
            13   15  14 1 #Up
            14   14  16 1
            15   14  17 1
            16   15  18 1
            17   15  19 1
            18   16  20 2
            19   16  21 1
            20   17  22 2
            21   18  23 1
            22   19  24 1
            23   19  25 1 #Down
            24   20  26 1
            25   21  27 2
            26   23  28 1 #Up
            27   24  29 1 #Down
            28   26  30 2
            29   26  31 1
            30   28  32 1
            31   29  33 1
            32   32  34 1
            33   33  35 1
            34   33  36 1
            35   33  37 2
            36   34  38 1
            37   34  39 1
            38   34  40 2
            39   38  41 1
            40   41  42 1
            41   41  43 1
            42   41  44 2
            43   42  45 1
            44   45  46 1
            45   46  47 1
            46   46  48 1
            47   46  49 1
            48   47  50 1
            49   47  51 1
            50   50  52 1
            51   50  53 2
            52   52  54 1
            53   54  55 1
            54   55  56 1
            55   56  57 1
            56   56  58 2
            57   57  59 1
            58   59  60 1
            59   60  61 1
            60   61  62 1
            61   62  63 1
            62   62  64 2
            63   63  65 1
            64   65  66 1 #Up
            65   20  22 1
            66   23  24 1
            67   27  30 1
            68    1  65 1
///
ENTRY       C05259                      Compound
NAME        3-Oxopalmitoyl-CoA;
            3-Ketopalmitoyl-CoA;
            3-Oxohexadecanoyl-CoA
FORMULA     C37H64N7O18P3S
MASS        1019.3241
REACTION    R03991 R04737
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        1.1.1.211       2.3.1.16        2.3.1.155
DBLINKS     PubChem: 7646
            ChEBI: 15491
            3DMET: B04988
            NIKKAJI: J2.755.078I
ATOM        66
            1   N4y N    -0.9034    2.0690
            2   C1y C    -1.0690    1.0138
            3   C8y C    -1.6897    2.0690
            4   C8x C    -0.9000    2.5241
            5   O2x O    -1.4379    1.2828
            6   C1y C    -1.2034    0.5897
            7   C8y C    -1.6897    2.5241
            8   N5x N    -2.0828    1.8379
            9   N5x N    -1.2931    2.7552
            10  C1y C    -1.8103    1.0207
            11  C1y C    -1.6655    0.5897
            12  O1a O    -0.9414    0.2241
            13  C8y C    -2.0828    2.7483
            14  C8x C    -2.4759    2.0690
            15  C1b C    -2.2345    1.1517
            16  O2b O    -1.9000    0.2655
            17  N5x N    -2.4759    2.5241
            18  N1a N    -2.0828    3.2000
            19  O2b O    -2.8517    0.8621
            20  P1b P    -2.3793    0.2690
            21  P1b P    -3.5724    0.8552
            22  O1c O    -2.3448    0.6966
            23  O1c O    -2.8172    0.2586
            24  O1c O    -2.3724   -0.1172
            25  O2c O    -3.5724   -0.1034
            26  O1c O    -3.5793    1.2931
            27  O1c O    -4.0241    0.8621
            28  P1b P    -3.5690   -1.0241
            29  O2b O    -3.0621   -1.0241
            30  O1c O    -3.5759   -1.5552
            31  O1c O    -3.9862   -1.0241
            32  C1b C    -2.7103   -0.7897
            33  C1d C    -2.3172   -1.0138
            34  C1c C    -1.9276   -0.7897
            35  C1a C    -2.3241   -1.3690
            36  C1a C    -2.3241   -0.4828
            37  C5a C    -1.5345   -1.0138
            38  O1a O    -1.9276   -0.3379
            39  N1b N    -1.1448   -0.7897
            40  O5a O    -1.5345   -1.4621
            41  C1b C    -0.7552   -1.0138
            42  C1b C    -0.3621   -0.7897
            43  C5a C     0.0276   -1.0138
            44  N1b N     0.4172   -0.7897
            45  O5a O     0.0276   -1.4621
            46  C1b C     0.8103   -1.0138
            47  C1b C     1.2000   -0.7897
            48  S2a S     1.5931   -1.0138
            49  C5a C     1.9828   -0.7897
            50  C1b C     2.3724   -1.0138
            51  O5a O     1.9828   -0.3345
            52  C5a C     2.7897   -0.7690
            53  C1b C     3.2103   -1.0103
            54  O5a O     2.7897   -0.2828
            55  C1b C     3.6310   -0.7655
            56  C1b C     4.0517   -1.0069
            57  C1b C     4.4724   -0.7655
            58  C1b C     4.8931   -1.0069
            59  C1b C     5.3138   -0.7586
            60  C1b C     5.7310   -1.0035
            61  C1b C     6.1517   -0.7586
            62  C1b C     6.5724   -1.0000
            63  C1b C     6.9931   -0.7586
            64  C1b C     7.4138   -0.9966
            65  C1b C     7.8345   -0.7552
            66  C1a C     8.2517   -0.9966
BOND        68
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66    7   9 1
            67   10  11 1
            68   14  17 1
///
ENTRY       C05260                      Compound
NAME        (S)-3-Hydroxytetradecanoyl-CoA
FORMULA     C35H62N7O18P3S
MASS        993.3085
REACTION    R04739 R04740
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        1.1.1.211       4.2.1.17        4.2.1.74
DBLINKS     PubChem: 7647
            ChEBI: 27466
            3DMET: B04989
            NIKKAJI: J2.755.089D
ATOM        64
            1   C1b C    13.8880  -11.0525
            2   C1b C    14.6025  -10.6400
            3   C1b C    15.3169  -11.0525
            4   C1b C    16.0314  -10.6400
            5   C1b C    16.7459  -11.0525
            6   C1b C    17.4604  -10.6400
            7   C1b C    18.1748  -11.0525
            8   C1b C    18.8893  -10.6400
            9   C1b C    19.6038  -11.0525
            10  C1b C    20.3182  -10.6400
            11  C1a C    21.0327  -11.0525
            12  N4y N     6.9860   -6.3261
            13  C1y C     6.6755   -7.6453
            14  C8y C     5.6668   -6.3261
            15  C8x C     6.9894   -5.5615
            16  O2x O     6.0470   -7.1920
            17  C1y C     6.4416   -8.3615
            18  C8y C     5.6668   -5.5615
            19  N5x N     5.0002   -6.7207
            20  N5x N     6.3264   -5.1853
            21  C1y C     5.4294   -7.6315
            22  C1y C     5.6737   -8.3615
            23  O1a O     6.8922   -8.9722
            24  C8y C     5.0002   -5.1951
            25  C8x C     4.3441   -6.3261
            26  C1b C     4.7208   -7.4114
            27  O2b O     5.2824   -8.9059
            28  N5x N     4.3441   -5.5615
            29  N1a N     5.0002   -4.4312
            30  O2b O     3.6837   -7.9041
            31  P1b P     4.4800   -8.9025
            32  P1b P     2.4763   -7.9179
            33  O1c O     4.5359   -8.1759
            34  O1c O     3.7362   -8.9163
            35  O1c O     4.4731   -9.6601
            36  O2c O     2.4763   -9.5200
            37  O1c O     2.4832   -7.1499
            38  O1c O     1.7152   -7.9041
            39  P1b P     2.4797  -11.0739
            40  O2b O     3.2683  -11.0525
            41  O1c O     2.4694  -11.9675
            42  O1c O     1.7186  -11.0559
            43  C1b C     3.9177  -10.6758
            44  C1d C     4.5815  -11.0525
            45  C1c C     5.2376  -10.6758
            46  C1a C     4.5669  -11.7266
            47  C1a C     4.5600  -10.2707
            48  C5a C     5.8938  -11.0525
            49  O1a O     5.2376   -9.9147
            50  N1b N     6.5500  -10.6758
            51  O5a O     5.8938  -11.8136
            52  C1b C     7.2027  -11.0525
            53  C1b C     7.8623  -10.6758
            54  C5a C     8.5185  -11.0525
            55  N1b N     9.1754  -10.6758
            56  O5a O     8.5185  -11.8136
            57  C1b C     9.8350  -11.0525
            58  C1b C    10.4877  -10.6723
            59  S2a S    11.1440  -11.0525
            60  C5a C    11.7932  -10.6792
            61  C1b C    12.4459  -11.0525
            62  O5a O    11.7932   -9.9216
            63  C1c C    13.1022  -10.6792
            64  O1a O    13.1022   -9.9216
BOND        66
            1     2   3 1
            2    10  11 1
            3     5   6 1
            4     1   2 1
            5     6   7 1
            6     3   4 1
            7     7   8 1
            8     8   9 1
            9     4   5 1
            10    9  10 1
            11   13  12 1 #Up
            12   12  14 1
            13   12  15 1
            14   13  16 1
            15   13  17 1
            16   14  18 2
            17   14  19 1
            18   15  20 2
            19   16  21 1
            20   17  22 1
            21   17  23 1 #Down
            22   18  24 1
            23   19  25 2
            24   21  26 1 #Up
            25   22  27 1 #Down
            26   24  28 2
            27   24  29 1
            28   26  30 1
            29   27  31 1
            30   30  32 1
            31   31  33 1
            32   31  34 1
            33   31  35 2
            34   32  36 1
            35   32  37 1
            36   32  38 2
            37   36  39 1
            38   39  40 1
            39   39  41 1
            40   39  42 2
            41   40  43 1
            42   43  44 1
            43   44  45 1
            44   44  46 1
            45   44  47 1
            46   45  48 1
            47   45  49 1
            48   48  50 1
            49   48  51 2
            50   50  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 1
            54   54  56 2
            55   55  57 1
            56   57  58 1
            57   58  59 1
            58   59  60 1
            59   60  61 1
            60   60  62 2
            61   61  63 1
            62   63  64 1 #Up
            63   18  20 1
            64   21  22 1
            65   25  28 1
            66    1  63 1
///
ENTRY       C05261                      Compound
NAME        3-Oxotetradecanoyl-CoA
FORMULA     C35H60N7O18P3S
MASS        991.2928
REACTION    R03858 R04739
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        1.1.1.211       2.3.1.16
DBLINKS     PubChem: 7648
            ChEBI: 28726
            NIKKAJI: J2.755.090H
ATOM        64
            1   C1b C    26.4013  -21.0369
            2   C1b C    27.6119  -20.3380
            3   C1b C    28.8223  -21.0369
            4   C1b C    30.0330  -20.3380
            5   C1b C    31.2436  -21.0369
            6   C1b C    32.4542  -20.3380
            7   C1b C    33.6647  -21.0369
            8   C1b C    34.8754  -20.3380
            9   C1b C    36.0860  -21.0369
            10  C1b C    37.2964  -20.3380
            11  C1a C    38.5070  -21.0369
            12  N4y N    14.7069  -13.0288
            13  C1y C    14.1808  -15.2639
            14  C8y C    12.4717  -13.0288
            15  C8x C    14.7126  -11.7332
            16  O2x O    13.1159  -14.4959
            17  C1y C    13.7844  -16.4774
            18  C8y C    12.4717  -11.7332
            19  N5x N    11.3422  -13.6973
            20  N5x N    13.5893  -11.0958
            21  C1y C    12.0694  -15.2406
            22  C1y C    12.4834  -16.4774
            23  O1a O    14.5479  -17.5122
            24  C8y C    11.3422  -11.1124
            25  C8x C    10.2304  -13.0288
            26  C1b C    10.8687  -14.8676
            27  O2b O    11.8204  -17.3998
            28  N5x N    10.2304  -11.7332
            29  N1a N    11.3422   -9.8180
            30  O2b O     9.1115  -15.7024
            31  P1b P    10.4607  -17.3941
            32  P1b P     7.0657  -15.7258
            33  O1c O    10.5554  -16.1630
            34  O1c O     9.2004  -17.4175
            35  O1c O    10.4490  -18.6777
            36  O2c O     7.0657  -18.4403
            37  O1c O     7.0774  -14.4246
            38  O1c O     5.7762  -15.7024
            39  P1b P     7.0715  -21.0732
            40  O2b O     8.4077  -21.0369
            41  O1c O     7.0540  -22.5873
            42  O1c O     5.7819  -21.0427
            43  C1b C     9.5080  -20.3987
            44  C1d C    10.6327  -21.0369
            45  C1c C    11.7444  -20.3987
            46  C1a C    10.6079  -22.1791
            47  C1a C    10.5963  -19.7123
            48  C5a C    12.8563  -21.0369
            49  O1a O    11.7444  -19.1091
            50  N1b N    13.9681  -20.3987
            51  O5a O    12.8563  -22.3265
            52  C1b C    15.0740  -21.0369
            53  C1b C    16.1916  -20.3987
            54  C5a C    17.3035  -21.0369
            55  N1b N    18.4165  -20.3987
            56  O5a O    17.3035  -22.3265
            57  C1b C    19.5341  -21.0369
            58  C1b C    20.6400  -20.3928
            59  S2a S    21.7520  -21.0369
            60  C5a C    22.8520  -20.4044
            61  C1b C    23.9579  -21.0369
            62  O5a O    22.8520  -19.1208
            63  C5a C    25.0699  -20.4044
            64  O5a O    25.0699  -19.1208
BOND        66
            1     2   3 1
            2    10  11 1
            3     5   6 1
            4     1   2 1
            5     6   7 1
            6     3   4 1
            7     7   8 1
            8     8   9 1
            9     4   5 1
            10    9  10 1
            11   13  12 1 #Up
            12   12  14 1
            13   12  15 1
            14   13  16 1
            15   13  17 1
            16   14  18 2
            17   14  19 1
            18   15  20 2
            19   16  21 1
            20   17  22 1
            21   17  23 1 #Down
            22   18  24 1
            23   19  25 2
            24   21  26 1 #Up
            25   22  27 1 #Down
            26   24  28 2
            27   24  29 1
            28   26  30 1
            29   27  31 1
            30   30  32 1
            31   31  33 1
            32   31  34 1
            33   31  35 2
            34   32  36 1
            35   32  37 1
            36   32  38 2
            37   36  39 1
            38   39  40 1
            39   39  41 1
            40   39  42 2
            41   40  43 1
            42   43  44 1
            43   44  45 1
            44   44  46 1
            45   44  47 1
            46   45  48 1
            47   45  49 1
            48   48  50 1
            49   48  51 2
            50   50  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 1
            54   54  56 2
            55   55  57 1
            56   57  58 1
            57   58  59 1
            58   59  60 1
            59   60  61 1
            60   60  62 2
            61   61  63 1
            62   63  64 2
            63   18  20 1
            64   21  22 1
            65   25  28 1
            66    1  63 1
///
ENTRY       C05262                      Compound
NAME        (S)-3-Hydroxydodecanoyl-CoA
FORMULA     C33H58N7O18P3S
MASS        965.2772
REMARK
REACTION    R04170 R04741
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        1.1.1.211       4.2.1.17        4.2.1.74
DBLINKS     PubChem: 7649
            ChEBI: 27668
            LIPIDMAPS: LMFA07050012
            3DMET: B04990
            NIKKAJI: J2.755.091F
ATOM        62
            1   N4y N    21.8595  -15.9371
            2   C1y C    21.3179  -18.1996
            3   C8y C    19.5840  -15.9371
            4   C8x C    21.8595  -14.6221
            5   O2x O    20.2416  -17.4197
            6   C1y C    20.9248  -19.4178
            7   C8y C    19.5840  -14.6221
            8   N5x N    18.4431  -16.6011
            9   N5x N    20.7185  -13.9583
            10  C1y C    19.1779  -18.1803
            11  C1y C    19.5969  -19.4178
            12  O1a O    21.6855  -20.4751
            13  C8y C    18.4431  -13.9712
            14  C8x C    17.3150  -15.9371
            15  C1b C    17.9597  -17.7936
            16  O2b O    18.9265  -20.3525
            17  N5x N    17.3150  -14.6221
            18  N1a N    18.4366  -12.6690
            19  O2b O    16.1805  -18.6379
            20  P1b P    17.5406  -20.3461
            21  P1b P    14.1050  -18.6637
            22  O1c O    17.5738  -19.1085
            23  O1c O    16.2708  -20.3783
            24  O1c O    17.5342  -21.6547
            25  O2c O    14.1050  -21.4161
            26  O1c O    14.0479  -17.3487
            27  O1c O    12.7964  -18.6379
            28  P1b P    14.1113  -24.0719
            29  O2b O    15.4714  -24.0397
            30  O1c O    14.0921  -25.6060
            31  O1c O    12.8028  -24.0461
            32  C1b C    16.5930  -23.3950
            33  C1d C    17.7146  -24.0461
            34  C1c C    18.8428  -23.3950
            35  C1a C    17.7404  -25.0839
            36  C1a C    17.6888  -22.6989
            37  C5a C    19.9707  -24.0461
            38  O1a O    18.8428  -22.0930
            39  N1b N    21.0989  -23.3950
            40  O5a O    19.9707  -25.3483
            41  C1b C    22.2268  -24.0461
            42  C1b C    23.3550  -23.3950
            43  C5a C    24.4829  -24.0461
            44  N1b N    25.6045  -23.3950
            45  O5a O    24.4829  -25.3483
            46  C1b C    26.7326  -24.0461
            47  C1b C    27.8606  -23.3950
            48  S2a S    28.9887  -24.0461
            49  C5a C    30.1103  -23.3886
            50  C1b C    31.2383  -24.0397
            51  O5a O    30.1167  -22.0930
            52  C1c C    32.3664  -23.3886
            53  C1b C    33.4944  -24.0397
            54  O1a O    32.3535  -22.0930
            55  C1b C    34.6160  -23.3886
            56  C1b C    34.6160  -22.0930
            57  C1b C    35.7441  -21.4419
            58  C1b C    35.7441  -20.1399
            59  C1b C    34.6160  -19.4889
            60  C1b C    33.4944  -20.1399
            61  C1b C    32.3664  -19.4889
            62  C1a C    31.2383  -20.1399
BOND        64
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1 #Up
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62    7   9 1
            63   10  11 1
            64   14  17 1
///
ENTRY       C05263                      Compound
NAME        3-Oxododecanoyl-CoA
FORMULA     C33H56N7O18P3S
MASS        963.2615
REMARK
REACTION    R04741 R04742
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        1.1.1.211       2.3.1.16
DBLINKS     PubChem: 7650
            ChEBI: 27868
            LIPIDMAPS: LMFA07050013
            3DMET: B04991
            NIKKAJI: J2.755.092D
ATOM        62
            1   N4y N    -0.2517    2.5586
            2   C1y C    -0.5414    1.3483
            3   C8y C    -1.4690    2.5586
            4   C8x C    -0.2517    3.2621
            5   O2x O    -1.1172    1.7655
            6   C1y C    -0.7517    0.6966
            7   C8y C    -1.4690    3.2621
            8   N5x N    -2.0793    2.2034
            9   N5x N    -0.8621    3.6172
            10  C1y C    -1.6862    1.3586
            11  C1y C    -1.4621    0.6966
            12  O1a O    -0.3448    0.1310
            13  C8y C    -2.0793    3.6103
            14  C8x C    -2.6828    2.5586
            15  C1b C    -2.3379    1.5655
            16  O2b O    -1.8207    0.1966
            17  N5x N    -2.6828    3.2621
            18  N1a N    -2.0828    4.3069
            19  O2b O    -3.2897    1.1138
            20  P1b P    -2.5621    0.2000
            21  P1b P    -4.4000    1.1000
            22  O1c O    -2.5069    0.8621
            23  O1c O    -3.2414    0.1828
            24  O1c O    -2.5655   -0.5000
            25  O2c O    -4.4000   -0.3724
            26  O1c O    -4.3931    1.8035
            27  O1c O    -5.1000    1.1138
            28  P1b P    -4.3966   -1.7931
            29  O2b O    -3.6690   -1.7759
            30  O1c O    -4.4069   -2.6138
            31  O1c O    -5.0966   -1.7793
            32  C1b C    -3.0690   -1.4310
            33  C1d C    -2.4690   -1.7793
            34  C1c C    -1.8655   -1.4310
            35  C1a C    -2.4552   -2.3345
            36  C1a C    -2.4828   -1.0586
            37  C5a C    -1.2621   -1.7793
            38  O1a O    -1.8655   -0.7345
            39  N1b N    -0.6586   -1.4310
            40  O5a O    -1.2621   -2.4759
            41  C1b C    -0.0552   -1.7793
            42  C1b C     0.5483   -1.4310
            43  C5a C     1.1517   -1.7793
            44  N1b N     1.7517   -1.4310
            45  O5a O     1.1517   -2.4759
            46  C1b C     2.3552   -1.7793
            47  C1b C     2.9586   -1.4310
            48  S2a S     3.5621   -1.7793
            49  C5a C     4.1621   -1.4276
            50  C1b C     4.7655   -1.7759
            51  O5a O     4.1655   -0.7345
            52  C5a C     5.3690   -1.4276
            53  C1b C     5.9724   -1.7759
            54  O5a O     5.3621   -0.7345
            55  C1b C     6.5724   -1.4276
            56  C1b C     6.5724   -0.7345
            57  C1b C     7.1759   -0.3862
            58  C1b C     7.1759    0.3103
            59  C1b C     6.5724    0.6586
            60  C1b C     5.9724    0.3103
            61  C1b C     5.3690    0.6586
            62  C1a C     4.7655    0.3103
BOND        64
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62    7   9 1
            63   10  11 1
            64   14  17 1
///
ENTRY       C05264                      Compound
NAME        (S)-Hydroxydecanoyl-CoA;
            (S)-3-Hydroxydecanoyl-CoA
FORMULA     C31H54N7O18P3S
MASS        937.2459
REMARK
REACTION    R04743 R04744
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        1.1.1.211       4.2.1.17        4.2.1.74
DBLINKS     PubChem: 7651
            ChEBI: 28325
            LIPIDMAPS: LMFA07050014
            3DMET: B04992
            NIKKAJI: J2.755.093B
ATOM        60
            1   C1b C    15.2809  -11.0939
            2   C1b C    15.9953  -10.6814
            3   C1c C    14.5664  -10.6814
            4   C1b C    16.7098  -11.0939
            5   C1b C    17.4243  -10.6814
            6   C1b C    18.1388  -11.0939
            7   C1b C    18.8532  -10.6814
            8   N4y N     8.4503   -6.3316
            9   C1y C     8.1363   -7.6551
            10  C8y C     7.1276   -6.3316
            11  C8x C     8.4538   -5.5671
            12  O2x O     7.5112   -7.1941
            13  C1y C     7.9059   -8.3637
            14  C8y C     7.1276   -5.5671
            15  N5x N     6.4645   -6.7228
            16  N5x N     7.7906   -5.1835
            17  C1y C     6.8936   -7.6371
            18  C1y C     7.1345   -8.3637
            19  O1a O     8.3565   -8.9742
            20  C8y C     6.4645   -5.1904
            21  C8x C     5.8083   -6.3316
            22  C1b C     6.1850   -7.4177
            23  O2b O     6.7467   -8.9115
            24  N5x N     5.8083   -5.5671
            25  N1a N     6.4645   -4.4374
            26  O2b O     5.1480   -7.9061
            27  P1b P     5.9443   -8.9046
            28  P1b P     3.9405   -7.9199
            29  O1c O     6.0001   -8.1780
            30  O1c O     5.2004   -8.9184
            31  O1c O     5.9374   -9.6656
            32  O2c O     3.9405   -9.5221
            33  O1c O     3.9474   -7.1520
            34  O1c O     3.1794   -7.9061
            35  P1b P     3.9440  -11.0760
            36  O2b O     4.7326  -11.0546
            37  O1c O     3.9336  -11.9695
            38  O1c O     3.1829  -11.0581
            39  C1b C     5.3819  -10.6814
            40  C1d C     6.0415  -11.0546
            41  C1c C     6.7018  -10.6814
            42  C1a C     6.0311  -11.7322
            43  C1a C     6.0242  -10.2763
            44  C5a C     7.3581  -11.0546
            45  O1a O     6.7018   -9.9203
            46  N1b N     8.0142  -10.6814
            47  O5a O     7.3581  -11.8156
            48  C1b C     8.6669  -11.0546
            49  C1b C     9.3266  -10.6814
            50  C5a C     9.9828  -11.0546
            51  N1b N    10.6355  -10.6814
            52  O5a O     9.9828  -11.8156
            53  C1b C    11.2992  -11.0546
            54  C1b C    11.9520  -10.6779
            55  S2a S    12.6082  -11.0546
            56  C5a C    13.2574  -10.6814
            57  C1b C    13.9102  -11.0546
            58  O5a O    13.2574   -9.9272
            59  O1a O    14.5664   -9.9272
            60  C1a C    19.5677  -11.0939
BOND        62
            1     5   6 1
            2     1   2 1
            3     6   7 1
            4     2   4 1
            5     4   5 1
            6     9   8 1 #Up
            7     8  10 1
            8     8  11 1
            9     9  12 1
            10    9  13 1
            11   10  14 2
            12   10  15 1
            13   11  16 2
            14   12  17 1
            15   13  18 1
            16   13  19 1 #Down
            17   14  20 1
            18   15  21 2
            19   17  22 1 #Up
            20   18  23 1 #Down
            21   20  24 2
            22   20  25 1
            23   22  26 1
            24   23  27 1
            25   26  28 1
            26   27  29 1
            27   27  30 1
            28   27  31 2
            29   28  32 1
            30   28  33 1
            31   28  34 2
            32   32  35 1
            33   35  36 1
            34   35  37 1
            35   35  38 2
            36   36  39 1
            37   39  40 1
            38   40  41 1
            39   40  42 1
            40   40  43 1
            41   41  44 1
            42   41  45 1
            43   44  46 1
            44   44  47 2
            45   46  48 1
            46   48  49 1
            47   49  50 1
            48   50  51 1
            49   50  52 2
            50   51  53 1
            51   53  54 1
            52   54  55 1
            53   55  56 1
            54   56  57 1
            55   56  58 2
            56   57   3 1
            57    3  59 1 #Up
            58   14  16 1
            59   17  18 1
            60   21  24 1
            61    1   3 1
            62    7  60 1
///
ENTRY       C05265                      Compound
NAME        3-Oxodecanoyl-CoA
FORMULA     C31H52N7O18P3S
MASS        935.2302
REMARK
REACTION    R03778 R04743
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        1.1.1.211       2.3.1.16
DBLINKS     PubChem: 7652
            ChEBI: 28528
            3DMET: B04993
            NIKKAJI: J2.755.094K
ATOM        60
            1   N4y N    -0.1862    2.2552
            2   C1y C    -0.4241    1.2517
            3   C8y C    -1.1966    2.2552
            4   C8x C    -0.1862    2.8414
            5   O2x O    -0.9069    1.5966
            6   C1y C    -0.6000    0.7069
            7   C8y C    -1.1966    2.8414
            8   N5x N    -1.7035    1.9586
            9   N5x N    -0.6931    3.1345
            10  C1y C    -1.3724    1.2586
            11  C1y C    -1.1931    0.7069
            12  O1a O    -0.2621    0.2379
            13  C8y C    -1.7035    3.1310
            14  C8x C    -2.2034    2.2552
            15  C1b C    -1.9172    1.4276
            16  O2b O    -1.4897    0.2897
            17  N5x N    -2.2034    2.8414
            18  N1a N    -1.7103    3.7069
            19  O2b O    -2.7103    1.0517
            20  P1b P    -2.1034    0.2931
            21  P1b P    -3.6310    1.0448
            22  O1c O    -2.0586    0.8448
            23  O1c O    -2.6690    0.2828
            24  O1c O    -2.1103   -0.2862
            25  O2c O    -3.6310   -0.1793
            26  O1c O    -3.6310    1.6310
            27  O1c O    -4.2138    1.0517
            28  P1b P    -3.6310   -1.3621
            29  O2b O    -2.9966   -1.3621
            30  O1c O    -3.6276   -1.9414
            31  O1c O    -4.3000   -1.3655
            32  C1b C    -2.5276   -1.0621
            33  C1d C    -2.0276   -1.3517
            34  C1c C    -1.5276   -1.0586
            35  C1a C    -2.0103   -1.8379
            36  C1a C    -2.0379   -0.7517
            37  C5a C    -1.0241   -1.3517
            38  O1a O    -1.5276   -0.4828
            39  N1b N    -0.5241   -1.0586
            40  O5a O    -1.0241   -1.9310
            41  C1b C    -0.0207   -1.3517
            42  C1b C     0.4793   -1.0586
            43  C5a C     0.9793   -1.3517
            44  N1b N     1.4828   -1.0586
            45  O5a O     0.9793   -1.9310
            46  C1b C     1.9862   -1.3517
            47  C1b C     2.4862   -1.0586
            48  S2a S     2.9828   -1.3483
            49  C5a C     3.4862   -1.0586
            50  C1b C     3.9862   -1.3483
            51  O5a O     3.4862   -0.4828
            52  C5a C     4.4862   -1.0586
            53  C1b C     4.9897   -1.3483
            54  O5a O     4.4862   -0.4828
            55  C1b C     5.4897   -1.0586
            56  C1b C     5.9897   -1.3483
            57  C1b C     6.4897   -1.0586
            58  C1b C     6.9931   -1.3483
            59  C1b C     7.4828   -1.0586
            60  C1a C     7.9759   -1.3448
BOND        62
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60    7   9 1
            61   10  11 1
            62   14  17 1
///
ENTRY       C05266                      Compound
NAME        (S)-Hydroxyoctanoyl-CoA;
            (S)-3-Hydroxyoctanoyl-CoA
FORMULA     C29H50N7O18P3S
MASS        909.2146
REMARK
REACTION    R04745 R04746
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        1.1.1.211       4.2.1.17        4.2.1.74
DBLINKS     PubChem: 7653
            ChEBI: 28632
            LIPIDMAPS: LMFA07050015
            3DMET: B04994
            NIKKAJI: J915.535J
ATOM        58
            1   N4y N     0.0621    2.3379
            2   C1y C    -0.1931    1.2759
            3   C8y C    -1.0069    2.3379
            4   C8x C     0.0655    2.9552
            5   O2x O    -0.6966    1.6448
            6   C1y C    -0.3793    0.7034
            7   C8y C    -1.0069    2.9552
            8   N5x N    -1.5448    2.0241
            9   N5x N    -0.4690    3.2621
            10  C1y C    -1.1966    1.2862
            11  C1y C    -1.0000    0.7034
            12  O1a O    -0.0172    0.2069
            13  C8y C    -1.5448    3.2552
            14  C8x C    -2.0759    2.3379
            15  C1b C    -1.7655    1.4621
            16  O2b O    -1.3103    0.2621
            17  N5x N    -2.0759    2.9552
            18  N1a N    -1.5448    3.8655
            19  O2b O    -2.6000    1.0690
            20  P1b P    -1.9586    0.2690
            21  P1b P    -3.5759    1.0586
            22  O1c O    -1.9172    0.8483
            23  O1c O    -2.5586    0.2552
            24  O1c O    -1.9690   -0.3448
            25  O2c O    -3.5759   -0.2345
            26  O1c O    -3.5724    1.6724
            27  O1c O    -4.1897    1.0690
            28  P1b P    -3.5759   -1.4828
            29  O2b O    -2.9345   -1.4655
            30  O1c O    -3.5793   -2.2000
            31  O1c O    -4.1862   -1.4690
            32  C1b C    -2.4103   -1.1655
            33  C1d C    -1.8793   -1.4655
            34  C1c C    -1.3517   -1.1655
            35  C1a C    -1.8897   -2.0103
            36  C1a C    -1.8931   -0.8379
            37  C5a C    -0.8207   -1.4655
            38  O1a O    -1.3517   -0.5517
            39  N1b N    -0.2931   -1.1655
            40  O5a O    -0.8207   -2.0793
            41  C1b C     0.2345   -1.4655
            42  C1b C     0.7690   -1.1655
            43  C5a C     1.2966   -1.4655
            44  N1b N     1.8207   -1.1655
            45  O5a O     1.2966   -2.0793
            46  C1b C     2.3552   -1.4655
            47  C1b C     2.8793   -1.1621
            48  S2a S     3.4103   -1.4655
            49  C5a C     3.9310   -1.1655
            50  C1b C     4.4552   -1.4655
            51  O5a O     3.9276   -0.5586
            52  C1c C     4.9862   -1.1655
            53  C1b C     5.6172   -1.4655
            54  O1a O     4.9862   -0.5586
            55  C1b C     6.2310   -1.1069
            56  C1b C     6.8517   -1.4655
            57  C1b C     7.4690   -1.1069
            58  C1a C     8.0862   -1.4655
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1 #Up
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58    7   9 1
            59   10  11 1
            60   14  17 1
///
ENTRY       C05267                      Compound
NAME        3-Oxooctanoyl-CoA
FORMULA     C29H48N7O18P3S
MASS        907.1989
REMARK
REACTION    R04745 R04747
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        1.1.1.211       2.3.1.16
DBLINKS     PubChem: 7654
            ChEBI: 28264
            LIPIDMAPS: LMFA07050016
            3DMET: B04995
            NIKKAJI: J2.755.103C
ATOM        58
            1   N4y N     0.0897    2.4310
            2   C1y C    -0.1759    1.3310
            3   C8y C    -1.0207    2.4310
            4   C8x C     0.0931    3.0724
            5   O2x O    -0.7000    1.7103
            6   C1y C    -0.3655    0.7345
            7   C8y C    -1.0207    3.0724
            8   N5x N    -1.5793    2.1069
            9   N5x N    -0.4655    3.3966
            10  C1y C    -1.2172    1.3379
            11  C1y C    -1.0172    0.7345
            12  O1a O     0.0069    0.2207
            13  C8y C    -1.5793    3.3931
            14  C8x C    -2.1276    2.4310
            15  C1b C    -1.8069    1.5241
            16  O2b O    -1.3414    0.2759
            17  N5x N    -2.1276    3.0724
            18  N1a N    -1.5793    4.0276
            19  O2b O    -2.6828    1.1138
            20  P1b P    -2.0138    0.2828
            21  P1b P    -3.6931    1.1035
            22  O1c O    -1.9655    0.8862
            23  O1c O    -2.6345    0.2690
            24  O1c O    -2.0207   -0.3586
            25  O2c O    -3.6931   -0.2414
            26  O1c O    -3.6862    1.7448
            27  O1c O    -4.3310    1.1138
            28  P1b P    -3.6897   -1.5379
            29  O2b O    -3.0276   -1.5241
            30  O1c O    -3.6966   -2.2897
            31  O1c O    -4.3276   -1.5276
            32  C1b C    -2.4793   -1.2103
            33  C1d C    -1.9276   -1.5241
            34  C1c C    -1.3793   -1.2103
            35  C1a C    -1.9379   -2.0897
            36  C1a C    -1.9448   -0.8690
            37  C5a C    -0.8310   -1.5241
            38  O1a O    -1.3793   -0.5724
            39  N1b N    -0.2759   -1.2103
            40  O5a O    -0.8310   -2.1586
            41  C1b C     0.2724   -1.5241
            42  C1b C     0.8207   -1.2103
            43  C5a C     1.3690   -1.5241
            44  N1b N     1.9172   -1.2103
            45  O5a O     1.3690   -2.1586
            46  C1b C     2.4724   -1.5241
            47  C1b C     3.0207   -1.2069
            48  S2a S     3.5690   -1.5241
            49  C5a C     4.1138   -1.2103
            50  C1b C     4.6621   -1.5241
            51  O5a O     4.1138   -0.5793
            52  C5a C     5.2103   -1.2103
            53  C1b C     5.7586   -1.5241
            54  O5a O     5.2103   -0.5793
            55  C1b C     6.3035   -1.2103
            56  C1b C     6.8517   -1.5241
            57  C1b C     7.3966   -1.2103
            58  C1a C     7.9448   -1.5241
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58    7   9 1
            59   10  11 1
            60   14  17 1
///
ENTRY       C05268                      Compound
NAME        (S)-Hydroxyhexanoyl-CoA;
            (S)-3-Hydroxyhexanoyl-CoA
FORMULA     C27H46N7O18P3S
MASS        881.1833
REMARK
REACTION    R04748 R04749
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        1.1.1.211       4.2.1.17        4.2.1.74
DBLINKS     PubChem: 7655
            ChEBI: 28276
            LIPIDMAPS: LMFA07050017
            3DMET: B04996
            NIKKAJI: J2.755.104A
ATOM        56
            1   N4y N     0.4000    2.6207
            2   C1y C     0.1103    1.4069
            3   C8y C    -0.8207    2.6207
            4   C8x C     0.4034    3.3241
            5   C1y C    -0.1069    0.7517
            6   O2x O    -0.4655    1.8241
            7   C8y C    -0.8207    3.3241
            8   N5x N    -1.4310    2.2621
            9   N5x N    -0.2103    3.6793
            10  C1y C    -0.8138    0.7517
            11  O1a O     0.3103    0.1862
            12  C1y C    -1.0379    1.4207
            13  C8y C    -1.4310    3.6724
            14  C8x C    -2.0379    2.6207
            15  O2b O    -1.1690    0.2448
            16  C1b C    -1.6897    1.6207
            17  N5x N    -2.0379    3.3241
            18  N1a N    -1.4310    4.3724
            19  P1b P    -1.9103    0.2517
            20  O2b O    -2.6414    1.1690
            21  O1c O    -1.8586    0.9172
            22  O1c O    -2.5966    0.2379
            23  O1c O    -1.9172   -0.4483
            24  P1b P    -3.7552    1.1552
            25  O2c O    -3.7552   -0.3207
            26  O1c O    -3.7483    1.8621
            27  O1c O    -4.4552    1.1690
            28  P1b P    -3.7517   -1.7414
            29  O2b O    -3.0276   -1.7276
            30  O1c O    -3.7586   -2.5690
            31  O1c O    -4.4517   -1.7310
            32  C1b C    -2.4276   -1.3828
            33  C1d C    -1.8172   -1.7276
            34  C1c C    -1.2138   -1.3828
            35  C1a C    -1.8276   -2.3483
            36  C1a C    -1.8345   -1.0069
            37  C5a C    -0.6069   -1.7276
            38  O1a O    -1.2138   -0.6828
            39  N1b N    -0.0069   -1.3828
            40  O5a O    -0.6069   -2.4276
            41  C1b C     0.5966   -1.7276
            42  C1b C     1.2034   -1.3828
            43  C5a C     1.8103   -1.7276
            44  N1b N     2.4103   -1.3828
            45  O5a O     1.8103   -2.4276
            46  C1b C     3.0172   -1.7276
            47  C1b C     3.6172   -1.3793
            48  S2a S     4.2241   -1.7276
            49  C5a C     4.8207   -1.3828
            50  C1b C     5.4241   -1.7276
            51  O5a O     4.8207   -0.6897
            52  C1c C     6.0241   -1.3828
            53  C1b C     6.6241   -1.7276
            54  O1a O     6.0241   -0.6897
            55  C1b C     7.2207   -1.3793
            56  C1a C     7.8207   -1.7241
BOND        58
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1 #Up
            54   53  55 1
            55   55  56 1
            56    7   9 1
            57   10  12 1
            58   14  17 1
///
ENTRY       C05269                      Compound
NAME        3-Oxohexanoyl-CoA;
            3-Ketohexanoyl-CoA
FORMULA     C27H44N7O18P3S
MASS        879.1676
REMARK
REACTION    R01177 R04748
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        1.1.1.211       2.3.1.9         2.3.1.16
DBLINKS     CAS: 19774-86-8
            PubChem: 7656
            ChEBI: 27648
            LIPIDMAPS: LMFA07050018
            3DMET: B04997
            NIKKAJI: J2.755.105J
ATOM        56
            1   N4y N     0.4000    2.6276
            2   C1y C     0.1172    1.4138
            3   C8y C    -0.8207    2.6276
            4   C8x C     0.4034    3.3310
            5   C1y C    -0.1000    0.7483
            6   O2x O    -0.4655    1.8276
            7   C8y C    -0.8207    3.3310
            8   N5x N    -1.4345    2.2690
            9   N5x N    -0.2000    3.6897
            10  C1y C    -0.8138    0.7483
            11  O1a O     0.3103    0.1897
            12  C1y C    -1.0379    1.4172
            13  C8y C    -1.4345    3.6828
            14  C8x C    -2.0379    2.6276
            15  O2b O    -1.1724    0.2517
            16  C1b C    -1.6897    1.6276
            17  N5x N    -2.0379    3.3310
            18  N1a N    -1.4345    4.3793
            19  P1b P    -1.9138    0.2552
            20  O2b O    -2.6414    1.1793
            21  O1c O    -1.8966    0.9241
            22  O1c O    -2.5966    0.2379
            23  O1c O    -1.9207   -0.4483
            24  P1b P    -3.7621    1.1586
            25  O2c O    -3.7621   -0.3172
            26  O1c O    -3.7517    1.8655
            27  O1c O    -4.4621    1.1793
            28  P1b P    -3.7586   -1.7448
            29  O2b O    -3.0310   -1.7345
            30  O1c O    -3.7690   -2.5724
            31  O1c O    -4.4586   -1.7379
            32  C1b C    -2.4276   -1.3828
            33  C1d C    -1.8207   -1.7345
            34  C1c C    -1.2103   -1.3828
            35  C1a C    -1.8310   -2.3552
            36  C1a C    -1.8379   -1.0103
            37  C5a C    -0.6103   -1.7345
            38  O1a O    -1.2103   -0.6828
            39  N1b N     0.0000   -1.3828
            40  O5a O    -0.6103   -2.4310
            41  C1b C     0.6034   -1.7345
            42  C1b C     1.2069   -1.3828
            43  C5a C     1.8138   -1.7345
            44  N1b N     2.4207   -1.3828
            45  O5a O     1.8138   -2.4310
            46  C1b C     3.0241   -1.7345
            47  C1b C     3.6345   -1.3828
            48  S2a S     4.2379   -1.7345
            49  C5a C     4.8310   -1.3862
            50  C1b C     5.4241   -1.7345
            51  O5a O     4.8310   -0.6966
            52  C5a C     6.0276   -1.3862
            53  C1b C     6.6207   -1.7345
            54  O5a O     6.0276   -0.6966
            55  C1b C     7.2207   -1.3862
            56  C1a C     7.8138   -1.7345
BOND        58
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   55  56 1
            56    7   9 1
            57   10  12 1
            58   14  17 1
///
ENTRY       C05270                      Compound
NAME        Hexanoyl-CoA
FORMULA     C27H46N7O17P3S
MASS        865.1884
REMARK
REACTION    R04747 R04751 R06985 R08796 R08797
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.8         1.3.1.38        1.3.3.6         1.3.99.2
            1.3.99.3        1.3.99.13       1.3.99.-        2.3.1.16
DBLINKS     PubChem: 7657
            ChEBI: 27540
            LIPIDMAPS: LMFA07050001
            PDB-CCD: HXC
            3DMET: B04998
            NIKKAJI: J358.059H
ATOM        55
            1   N4y N     0.5103    2.6103
            2   C1y C     0.2207    1.3931
            3   C8y C    -0.7103    2.6103
            4   C8x C     0.5138    3.3138
            5   C1y C     0.0103    0.7379
            6   O2x O    -0.3552    1.8138
            7   C8y C    -0.7103    3.3138
            8   N5x N    -1.3241    2.2517
            9   N5x N    -0.0966    3.6690
            10  C1y C    -0.7034    0.7379
            11  O1a O     0.4207    0.1724
            12  C1y C    -0.9276    1.4034
            13  C8y C    -1.3241    3.6621
            14  C8x C    -1.9276    2.6103
            15  O2b O    -1.0586    0.2379
            16  C1b C    -1.5759    1.6103
            17  N5x N    -1.9276    3.3138
            18  N1a N    -1.3241    4.3621
            19  P1b P    -1.8000    0.2448
            20  O2b O    -2.5345    1.1552
            21  O1c O    -1.7517    0.9069
            22  O1c O    -2.4862    0.2276
            23  O1c O    -1.8069   -0.4586
            24  P1b P    -3.6483    1.1448
            25  O2c O    -3.6483   -0.3345
            26  O1c O    -3.6448    1.8517
            27  O1c O    -4.3483    1.1552
            28  P1b P    -3.6483   -1.7552
            29  O2b O    -2.9172   -1.7414
            30  O1c O    -3.6552   -2.5828
            31  O1c O    -4.3448   -1.7448
            32  C1b C    -2.3138   -1.3966
            33  C1d C    -1.7103   -1.7414
            34  C1c C    -1.1035   -1.3966
            35  C1a C    -1.7207   -2.3655
            36  C1a C    -1.7241   -1.0207
            37  C5a C    -0.5000   -1.7414
            38  O1a O    -1.1035   -0.6931
            39  N1b N     0.1034   -1.3966
            40  O5a O    -0.5000   -2.4414
            41  C1b C     0.7103   -1.7414
            42  C1b C     1.3138   -1.3966
            43  C5a C     1.9207   -1.7414
            44  N1b N     2.5241   -1.3966
            45  O5a O     1.9207   -2.4414
            46  C1b C     3.1276   -1.7414
            47  C1b C     3.7345   -1.3931
            48  S2a S     4.3345   -1.7414
            49  C5a C     4.9310   -1.3966
            50  C1b C     5.5345   -1.7414
            51  O5a O     4.9276   -0.7000
            52  C1b C     6.1310   -1.3966
            53  C1b C     6.7345   -1.7414
            54  C1b C     7.3276   -1.3966
            55  C1a C     7.9276   -1.7414
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55    7   9 1
            56   10  12 1
            57   14  17 1
///
ENTRY       C05271                      Compound
NAME        trans-Hex-2-enoyl-CoA;
            (2E)-Hexenoyl-CoA
FORMULA     C27H44N7O17P3S
MASS        863.1727
REMARK
REACTION    R04749 R04751 R06985
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.8         1.3.1.38        1.3.3.6         1.3.99.2
            1.3.99.3        1.3.99.13       1.3.99.-        4.2.1.17
            4.2.1.74
DBLINKS     PubChem: 7658
            ChEBI: 28706
            LIPIDMAPS: LMFA07050019
            3DMET: B04999
            NIKKAJI: J2.755.178E
ATOM        55
            1   N4y N     0.5103    2.6069
            2   C1y C     0.2207    1.3931
            3   C8y C    -0.7103    2.6069
            4   C8x C     0.5103    3.3103
            5   C1y C     0.0034    0.7379
            6   O2x O    -0.3552    1.8138
            7   C8y C    -0.7103    3.3103
            8   N5x N    -1.3241    2.2483
            9   N5x N    -0.1000    3.6655
            10  C1y C    -0.7034    0.7379
            11  O1a O     0.4207    0.1724
            12  C1y C    -0.9276    1.4069
            13  C8y C    -1.3241    3.6586
            14  C8x C    -1.9276    2.6069
            15  O2b O    -1.0586    0.2345
            16  C1b C    -1.5793    1.6103
            17  N5x N    -1.9276    3.3103
            18  N1a N    -1.3241    4.3586
            19  P1b P    -1.8000    0.2414
            20  O2b O    -2.5345    1.1552
            21  O1c O    -1.7517    0.9069
            22  O1c O    -2.4862    0.2241
            23  O1c O    -1.8069   -0.4586
            24  P1b P    -3.6448    1.1448
            25  O2c O    -3.6448   -0.3345
            26  O1c O    -3.6379    1.8517
            27  O1c O    -4.3448    1.1552
            28  P1b P    -3.6414   -1.7552
            29  O2b O    -2.9172   -1.7414
            30  O1c O    -3.6517   -2.5828
            31  O1c O    -4.3414   -1.7448
            32  C1b C    -2.3172   -1.3966
            33  C1d C    -1.7103   -1.7414
            34  C1c C    -1.1035   -1.3966
            35  C1a C    -1.7207   -2.3621
            36  C1a C    -1.7241   -1.0207
            37  C5a C    -0.5000   -1.7414
            38  O1a O    -1.1035   -0.6931
            39  N1b N     0.1034   -1.3966
            40  O5a O    -0.5000   -2.4414
            41  C1b C     0.7034   -1.7414
            42  C1b C     1.3138   -1.3966
            43  C5a C     1.9207   -1.7414
            44  N1b N     2.5207   -1.3966
            45  O5a O     1.9207   -2.4414
            46  C1b C     3.1276   -1.7414
            47  C1b C     3.7276   -1.3931
            48  S2a S     4.3345   -1.7414
            49  C5a C     4.9310   -1.3966
            50  C2b C     5.5345   -1.7379
            51  O5a O     4.9310   -0.7000
            52  C2b C     6.1345   -1.3966
            53  C1b C     6.7345   -1.7345
            54  C1b C     7.3310   -1.3931
            55  C1a C     7.9310   -1.7310
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55    7   9 1
            56   10  12 1
            57   14  17 1
///
ENTRY       C05272                      Compound
NAME        trans-Hexadec-2-enoyl-CoA;
            trans-2-Hexadecenoyl-CoA;
            (2E)-Hexadecenoyl-CoA
FORMULA     C37H64N7O17P3S
MASS        1003.3292
REMARK
REACTION    R01278 R01279 R01282 R04738 R05103
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.8         1.3.1.38        1.3.3.6         1.3.99.3
            1.3.99.13       1.3.99.-        4.2.1.17        4.2.1.74
DBLINKS     PubChem: 7659
            ChEBI: 28935
            LIPIDMAPS: LMFA07050020
            3DMET: B05000
            NIKKAJI: J2.755.187D
ATOM        65
            1   C1b C    13.1699  -11.0520
            2   C1b C    13.8844  -10.6395
            3   N4y N     6.2755   -6.3290
            4   C1y C     5.9616   -7.6525
            5   C8y C     4.9528   -6.3290
            6   C8x C     6.2790   -5.5645
            7   O2x O     5.3330   -7.1949
            8   C1y C     5.7277   -8.3645
            9   C8y C     4.9528   -5.5645
            10  N5x N     4.2863   -6.7203
            11  N5x N     5.6159   -5.1906
            12  C1y C     4.7190   -7.6345
            13  C1y C     4.9597   -8.3645
            14  O1a O     6.1817   -8.9751
            15  C8y C     4.2863   -5.1921
            16  C8x C     3.6302   -6.3290
            17  C1b C     4.0103   -7.4109
            18  O2b O     4.5761   -8.9089
            19  N5x N     3.6302   -5.5645
            20  N1a N     4.2863   -4.4365
            21  O2b O     2.9698   -7.9070
            22  P1b P     3.7661   -8.9020
            23  P1b P     1.7623   -7.9173
            24  O1c O     3.8220   -8.1754
            25  O1c O     3.0222   -8.9193
            26  O1c O     3.7626   -9.6630
            27  O2c O     1.7623   -9.5230
            28  O1c O     1.7692   -7.1529
            29  O1c O     1.0013   -7.9070
            30  P1b P     1.7657  -11.0734
            31  O2b O     2.5544  -11.0520
            32  O1c O     1.7554  -11.9669
            33  O1c O     1.0047  -11.0555
            34  C1b C     3.2037  -10.6788
            35  C1d C     3.8675  -11.0520
            36  C1c C     4.5272  -10.6788
            37  C1a C     3.8565  -11.7296
            38  C1a C     3.8496  -10.2737
            39  C5a C     5.1798  -11.0520
            40  O1a O     4.5272   -9.9177
            41  N1b N     5.8360  -10.6788
            42  O5a O     5.1798  -11.8130
            43  C1b C     6.4888  -11.0520
            44  C1b C     7.1484  -10.6788
            45  C5a C     7.8080  -11.0520
            46  N1b N     8.4573  -10.6788
            47  O5a O     7.8080  -11.8130
            48  C1b C     9.1211  -11.0520
            49  C1b C     9.7738  -10.6753
            50  S2a S    10.4300  -11.0520
            51  C5a C    11.0793  -10.6788
            52  C2b C    11.7355  -11.0520
            53  O5a O    11.0793   -9.9246
            54  C2b C    12.3882  -10.6788
            55  C1b C    14.5988  -11.0520
            56  C1b C    15.3133  -10.6395
            57  C1b C    16.0278  -11.0520
            58  C1b C    16.7423  -10.6395
            59  C1b C    17.4567  -11.0520
            60  C1b C    18.1712  -10.6395
            61  C1b C    18.8857  -11.0520
            62  C1b C    19.6001  -10.6395
            63  C1b C    20.3146  -11.0520
            64  C1b C    21.0291  -10.6395
            65  C1a C    21.7436  -11.0520
BOND        67
            1     8  13 1
            2     8  14 1 #Down
            3     9  15 1
            4    10  16 2
            5    12  17 1 #Up
            6    13  18 1 #Down
            7    15  19 2
            8    15  20 1
            9    17  21 1
            10   18  22 1
            11   21  23 1
            12   22  24 1
            13   22  25 1
            14   22  26 2
            15   23  27 1
            16   23  28 1
            17   23  29 2
            18   27  30 1
            19   30  31 1
            20   30  32 1
            21   30  33 2
            22   31  34 1
            23   34  35 1
            24   35  36 1
            25   35  37 1
            26   35  38 1
            27   36  39 1
            28   36  40 1
            29   39  41 1
            30   39  42 2
            31   41  43 1
            32   43  44 1
            33   44  45 1
            34   45  46 1
            35   45  47 2
            36   46  48 1
            37   48  49 1
            38   49  50 1
            39   50  51 1
            40   51  52 1
            41   51  53 2
            42   52  54 2
            43    9  11 1
            44   12  13 1
            45   16  19 1
            46    1  54 1
            47    2  55 1
            48    1   2 1
            49   55  56 1
            50    4   3 1 #Up
            51   56  57 1
            52    3   5 1
            53   57  58 1
            54    3   6 1
            55   58  59 1
            56    4   7 1
            57   59  60 1
            58    4   8 1
            59   60  61 1
            60    5   9 2
            61   61  62 1
            62    5  10 1
            63   62  63 1
            64    6  11 2
            65   63  64 1
            66    7  12 1
            67   64  65 1
///
ENTRY       C05273                      Compound
NAME        trans-Tetradec-2-enoyl-CoA;
            (2E)-Tetradecenoyl-CoA
FORMULA     C35H60N7O17P3S
MASS        975.2979
REMARK
REACTION    R03989 R03990 R04740
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.8         1.3.1.38        1.3.3.6         1.3.99.3
            1.3.99.13       1.3.99.-        4.2.1.17        4.2.1.74
DBLINKS     PubChem: 7660
            ChEBI: 27721
            LIPIDMAPS: LMFA07050021
            3DMET: B05001
            NIKKAJI: J2.755.213G
ATOM        63
            1   C1b C    13.8515  -11.0910
            2   C1b C    14.5660  -10.6785
            3   C2b C    13.1371  -10.6785
            4   C1b C    15.2805  -11.0910
            5   C1b C    15.9950  -10.6785
            6   C1b C    16.7094  -11.0910
            7   C1b C    17.4239  -10.6785
            8   C1b C    18.1384  -11.0910
            9   C1b C    18.8528  -10.6785
            10  C1b C    19.5673  -11.0910
            11  C1b C    20.2818  -10.6785
            12  C1a C    20.9962  -11.0910
            13  N4y N     7.0244   -6.3288
            14  C1y C     6.7105   -7.6522
            15  C8y C     5.7017   -6.3288
            16  C8x C     7.0278   -5.5642
            17  C1y C     6.4765   -8.3642
            18  O2x O     6.0819   -7.1947
            19  C8y C     5.7017   -5.5642
            20  N5x N     5.0351   -6.7199
            21  N5x N     6.3648   -5.1909
            22  C1y C     5.7086   -8.3642
            23  O1a O     6.9306   -8.9749
            24  C1y C     5.4643   -7.6342
            25  C8y C     5.0351   -5.1909
            26  C8x C     4.3748   -6.3288
            27  O2b O     5.3174   -8.9086
            28  C1b C     4.7557   -7.4182
            29  N5x N     4.3748   -5.5642
            30  N1a N     5.0351   -4.4367
            31  P1b P     4.5149   -8.9017
            32  O2b O     3.7186   -7.9068
            33  O1c O     4.5708   -8.1786
            34  O1c O     3.7711   -8.9190
            35  O1c O     4.5080   -9.6628
            36  P1b P     2.5112   -7.9206
            37  O2c O     2.5112   -9.5227
            38  O1c O     2.5181   -7.1526
            39  O1c O     1.7501   -7.9068
            40  P1b P     2.5147  -11.0732
            41  O2b O     3.3032  -11.0552
            42  O1c O     2.5043  -11.9667
            43  O1c O     1.7536  -11.0586
            44  C1b C     3.9526  -10.6785
            45  C1d C     4.6122  -11.0552
            46  C1c C     5.2725  -10.6785
            47  C1a C     4.6018  -11.7293
            48  C1a C     4.5984  -10.2734
            49  C5a C     5.9287  -11.0552
            50  O1a O     5.2725   -9.9174
            51  N1b N     6.5849  -10.6785
            52  O5a O     5.9287  -11.8163
            53  C1b C     7.2376  -11.0552
            54  C1b C     7.8972  -10.6785
            55  C5a C     8.5534  -11.0552
            56  N1b N     9.2061  -10.6785
            57  O5a O     8.5534  -11.8163
            58  C1b C     9.8699  -11.0552
            59  C1b C    10.5226  -10.6750
            60  S2a S    11.1789  -11.0552
            61  C5a C    11.8281  -10.6785
            62  C2b C    12.4843  -11.0517
            63  O5a O    11.8281   -9.9242
BOND        65
            1     7   8 1
            2     8   9 1
            3     4   5 1
            4     9  10 1
            5     1   3 1
            6    10  11 1
            7     5   6 1
            8    11  12 1
            9     1   2 1
            10    6   7 1
            11    2   4 1
            12   14  13 1 #Up
            13   13  15 1
            14   13  16 1
            15   14  17 1
            16   14  18 1
            17   15  19 2
            18   15  20 1
            19   16  21 2
            20   17  22 1
            21   17  23 1 #Down
            22   18  24 1
            23   19  25 1
            24   20  26 2
            25   22  27 1 #Down
            26   24  28 1 #Up
            27   25  29 2
            28   25  30 1
            29   27  31 1
            30   28  32 1
            31   31  33 1
            32   31  34 1
            33   31  35 2
            34   32  36 1
            35   36  37 1
            36   36  38 1
            37   36  39 2
            38   37  40 1
            39   40  41 1
            40   40  42 1
            41   40  43 2
            42   41  44 1
            43   44  45 1
            44   45  46 1
            45   45  47 1
            46   45  48 1
            47   46  49 1
            48   46  50 1
            49   49  51 1
            50   49  52 2
            51   51  53 1
            52   53  54 1
            53   54  55 1
            54   55  56 1
            55   55  57 2
            56   56  58 1
            57   58  59 1
            58   59  60 1
            59   60  61 1
            60   61  62 1
            61   61  63 2
            62   62   3 2
            63   19  21 1
            64   22  24 1
            65   26  29 1
///
ENTRY       C05274                      Compound
NAME        Decanoyl-CoA
FORMULA     C31H54N7O17P3S
MASS        921.251
REMARK
REACTION    R04742 R04753 R04754
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.8         1.3.1.38        1.3.3.6         1.3.99.3
            1.3.99.13       1.3.99.-        2.3.1.16
DBLINKS     PubChem: 7661
            ChEBI: 28493
            LIPIDMAPS: LMFA07050022
            3DMET: B05002
            NIKKAJI: J362.551F
ATOM        59
            1   N4y N     0.0103    2.5655
            2   C1y C    -0.2759    1.3552
            3   C8y C    -1.2069    2.5655
            4   C8x C     0.0138    3.2655
            5   C1y C    -0.4931    0.7000
            6   O2x O    -0.8517    1.7724
            7   C8y C    -1.2069    3.2655
            8   N5x N    -1.8207    2.2103
            9   N5x N    -0.5966    3.6241
            10  C1y C    -1.2000    0.7000
            11  O1a O    -0.0793    0.1414
            12  C1y C    -1.4207    1.3655
            13  C8y C    -1.8207    3.6172
            14  C8x C    -2.4207    2.5655
            15  O2b O    -1.5552    0.2000
            16  C1b C    -2.0724    1.5690
            17  N5x N    -2.4207    3.2655
            18  N1a N    -1.8207    4.3138
            19  P1b P    -2.2966    0.2069
            20  O2b O    -3.0276    1.1207
            21  O1c O    -2.2448    0.8690
            22  O1c O    -2.9793    0.1897
            23  O1c O    -2.3034   -0.4966
            24  P1b P    -4.1379    1.1069
            25  O2c O    -4.1379   -0.3655
            26  O1c O    -4.1310    1.8103
            27  O1c O    -4.8379    1.1207
            28  P1b P    -4.1345   -1.7897
            29  O2b O    -3.4069   -1.7724
            30  O1c O    -4.1448   -2.6103
            31  O1c O    -4.8345   -1.7759
            32  C1b C    -2.8103   -1.4276
            33  C1d C    -2.2034   -1.7724
            34  C1c C    -1.6000   -1.4276
            35  C1a C    -2.2138   -2.3931
            36  C1a C    -2.2207   -1.0552
            37  C5a C    -0.9966   -1.7724
            38  O1a O    -1.6000   -0.7276
            39  N1b N    -0.3931   -1.4276
            40  O5a O    -0.9966   -2.4690
            41  C1b C     0.2069   -1.7724
            42  C1b C     0.8103   -1.4276
            43  C5a C     1.4172   -1.7724
            44  N1b N     2.0172   -1.4276
            45  O5a O     1.4172   -2.4690
            46  C1b C     2.6207   -1.7724
            47  C1b C     3.2241   -1.4241
            48  S2a S     3.8241   -1.7724
            49  C5a C     4.4310   -1.4276
            50  C1b C     5.0310   -1.7759
            51  O5a O     4.4241   -0.7276
            52  C1b C     5.6345   -1.4276
            53  C1b C     6.2345   -1.7793
            54  C1b C     6.8414   -1.4310
            55  C1b C     6.8379   -0.7310
            56  C1b C     7.4379   -0.3759
            57  C1b C     7.4310    0.3276
            58  C1b C     6.8172    0.6759
            59  C1a C     6.2069    0.3276
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59    7   9 1
            60   10  12 1
            61   14  17 1
///
ENTRY       C05275                      Compound
NAME        trans-Dec-2-enoyl-CoA;
            (2E)-Decenoyl-CoA
FORMULA     C31H52N7O17P3S
MASS        919.2353
REMARK
REACTION    R04744 R04753 R04754
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.8         1.3.1.38        1.3.3.6         1.3.99.3
            1.3.99.13       1.3.99.-        4.2.1.17        4.2.1.74
DBLINKS     PubChem: 7662
            ChEBI: 10723
            LIPIDMAPS: LMFA07050023
            3DMET: B05003
            NIKKAJI: J2.755.219F
ATOM        59
            1   C1b C    15.2802  -11.0924
            2   C1b C    15.9947  -10.6799
            3   C2b C    14.5658  -10.6799
            4   C1b C    16.7092  -11.0924
            5   C1b C    17.4237  -10.6799
            6   C1b C    18.1381  -11.0924
            7   C1b C    18.8526  -10.6799
            8   C1a C    19.5671  -11.0924
            9   N4y N     8.4497   -6.3302
            10  C1y C     8.1392   -7.6536
            11  C8y C     7.1305   -6.3302
            12  C8x C     8.4531   -5.5656
            13  C1y C     7.9053   -8.3656
            14  O2x O     7.5107   -7.1961
            15  C8y C     7.1305   -5.5656
            16  N5x N     6.4639   -6.7214
            17  N5x N     7.7901   -5.1855
            18  C1y C     7.1339   -8.3656
            19  O1a O     8.3559   -8.9763
            20  C1y C     6.8931   -7.6357
            21  C8y C     6.4639   -5.1924
            22  C8x C     5.8036   -6.3302
            23  O2b O     6.7461   -8.9100
            24  C1b C     6.1845   -7.4121
            25  N5x N     5.8036   -5.5656
            26  N1a N     6.4639   -4.4353
            27  P1b P     5.9436   -8.9031
            28  O2b O     5.1474   -7.9082
            29  O1c O     5.9996   -8.1766
            30  O1c O     5.1999   -8.9204
            31  O1c O     5.9367   -9.6642
            32  P1b P     3.9400   -7.9185
            33  O2c O     3.9400   -9.5241
            34  O1c O     3.9469   -7.1540
            35  O1c O     3.1789   -7.9082
            36  P1b P     3.9434  -11.0746
            37  O2b O     4.7320  -11.0531
            38  O1c O     3.9331  -11.9681
            39  O1c O     3.1823  -11.0566
            40  C1b C     5.3814  -10.6799
            41  C1d C     6.0409  -11.0531
            42  C1c C     6.7013  -10.6799
            43  C1a C     6.0306  -11.7307
            44  C1a C     6.0237  -10.2749
            45  C5a C     7.3574  -11.0531
            46  O1a O     6.7013   -9.9189
            47  N1b N     8.0137  -10.6799
            48  O5a O     7.3574  -11.8142
            49  C1b C     8.6664  -11.0531
            50  C1b C     9.3260  -10.6799
            51  C5a C     9.9822  -11.0531
            52  N1b N    10.6349  -10.6799
            53  O5a O     9.9822  -11.8142
            54  C1b C    11.2987  -11.0531
            55  C1b C    11.9514  -10.6764
            56  S2a S    12.6076  -11.0531
            57  C5a C    13.2569  -10.6799
            58  C2b C    13.9096  -11.0531
            59  O5a O    13.2569   -9.9258
BOND        61
            1     5   6 1
            2     1   2 1
            3     6   7 1
            4     2   4 1
            5     7   8 1
            6     4   5 1
            7     1   3 1
            8    10   9 1 #Up
            9     9  11 1
            10    9  12 1
            11   10  13 1
            12   10  14 1
            13   11  15 2
            14   11  16 1
            15   12  17 2
            16   13  18 1
            17   13  19 1 #Down
            18   14  20 1
            19   15  21 1
            20   16  22 2
            21   18  23 1 #Down
            22   20  24 1 #Up
            23   21  25 2
            24   21  26 1
            25   23  27 1
            26   24  28 1
            27   27  29 1
            28   27  30 1
            29   27  31 2
            30   28  32 1
            31   32  33 1
            32   32  34 1
            33   32  35 2
            34   33  36 1
            35   36  37 1
            36   36  38 1
            37   36  39 2
            38   37  40 1
            39   40  41 1
            40   41  42 1
            41   41  43 1
            42   41  44 1
            43   42  45 1
            44   42  46 1
            45   45  47 1
            46   45  48 2
            47   47  49 1
            48   49  50 1
            49   50  51 1
            50   51  52 1
            51   51  53 2
            52   52  54 1
            53   54  55 1
            54   55  56 1
            55   56  57 1
            56   57  58 1
            57   57  59 2
            58   58   3 2
            59   15  17 1
            60   18  20 1
            61   22  25 1
///
ENTRY       C05276                      Compound
NAME        trans-Oct-2-enoyl-CoA;
            (2E)-Octenoyl-CoA
FORMULA     C29H48N7O17P3S
MASS        891.204
REMARK
REACTION    R03776 R03777 R04746
PATHWAY     ko00062  Fatty acid elongation in mitochondria
            ko00071  Fatty acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.8         1.3.1.38        1.3.3.6         1.3.99.3
            1.3.99.13       1.3.99.-        4.2.1.17        4.2.1.74
DBLINKS     PubChem: 7663
            ChEBI: 27537
            LIPIDMAPS: LMFA07050024
            3DMET: B05004
            NIKKAJI: J2.755.239K
ATOM        57
            1   N4y N     0.1828    2.3966
            2   C1y C    -0.0828    1.3035
            3   C8y C    -0.9207    2.3966
            4   C8x C     0.1828    3.0345
            5   C1y C    -0.2724    0.7103
            6   O2x O    -0.6034    1.6793
            7   C8y C    -0.9207    3.0345
            8   N5x N    -1.4724    2.0759
            9   N5x N    -0.3724    3.3517
            10  C1y C    -0.9138    0.7103
            11  O1a O     0.0966    0.2034
            12  C1y C    -1.1138    1.3138
            13  C8y C    -1.4724    3.3483
            14  C8x C    -2.0172    2.3966
            15  O2b O    -1.2379    0.2621
            16  C1b C    -1.7035    1.4966
            17  N5x N    -2.0172    3.0345
            18  N1a N    -1.4759    3.9793
            19  P1b P    -1.9069    0.2655
            20  O2b O    -2.5655    1.0897
            21  O1c O    -1.8586    0.8655
            22  O1c O    -2.5241    0.2517
            23  O1c O    -1.9138   -0.3655
            24  P1b P    -3.5690    1.0793
            25  O2c O    -3.5690   -0.2517
            26  O1c O    -3.5690    1.7172
            27  O1c O    -4.2000    1.0897
            28  P1b P    -3.5690   -1.5345
            29  O2b O    -2.8793   -1.5345
            30  O1c O    -3.5621   -2.1690
            31  O1c O    -4.2931   -1.5414
            32  C1b C    -2.3690   -1.2103
            33  C1d C    -1.8241   -1.5241
            34  C1c C    -1.2793   -1.2069
            35  C1a C    -1.8069   -2.0552
            36  C1a C    -1.8345   -0.8724
            37  C5a C    -0.7345   -1.5241
            38  O1a O    -1.2793   -0.5793
            39  N1b N    -0.1897   -1.2069
            40  O5a O    -0.7345   -2.1517
            41  C1b C     0.3586   -1.5241
            42  C1b C     0.9034   -1.2069
            43  C5a C     1.4483   -1.5241
            44  N1b N     1.9931   -1.2069
            45  O5a O     1.4483   -2.1517
            46  C1b C     2.5379   -1.5241
            47  C1b C     3.0828   -1.2069
            48  S2a S     3.6241   -1.5207
            49  C5a C     4.1690   -1.2069
            50  C2b C     4.7138   -1.5207
            51  O5a O     4.1690   -0.5793
            52  C2b C     5.2586   -1.2069
            53  C1b C     5.8035   -1.5207
            54  C1b C     6.3483   -1.2069
            55  C1b C     6.8931   -1.5207
            56  C1b C     7.4414   -1.2069
            57  C1a C     7.9828   -1.5207
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
///
ENTRY       C05278                      Compound
NAME        (R)-3-Hydroxycapryloyl-CoA
ENZYME      5.1.2.3
DBLINKS     PubChem: 7665
            ChEBI: 28573
            NIKKAJI: J913.657F
///
ENTRY       C05279                      Compound
NAME        trans,cis-Lauro-2,6-dienoyl-CoA
FORMULA     C33H54N7O17P3S
MASS        945.251
REACTION    R04756
PATHWAY     ko00071  Fatty acid metabolism
ENZYME      5.3.3.8
DBLINKS     PubChem: 7666
            ChEBI: 28387
            3DMET: B05005
            NIKKAJI: J2.755.267F
ATOM        61
            1   N4y N    -0.6414    1.3655
            2   C1y C    -1.1379    1.2069
            3   C8y C     0.2552    1.3655
            4   C8x C    -0.6414    1.8897
            5   C1y C    -1.3000    0.7138
            6   O2x O    -1.5586    1.5172
            7   C8y C     0.2586    1.8897
            8   N5x N     0.7069    1.1069
            9   N5x N    -0.1931    2.1483
            10  C1y C    -1.8207    0.7138
            11  O1a O    -0.9931    0.2931
            12  C1y C    -1.9793    1.2069
            13  C8y C     0.7069    2.1448
            14  C8x C     1.1552    1.3621
            15  O2b O    -2.0862    0.3172
            16  C1b C    -2.4759    1.3690
            17  N5x N     1.1552    1.8862
            18  N1a N     0.7103    2.6621
            19  P1b P    -2.7724    0.3172
            20  O2b O    -3.2207    0.9793
            21  O1c O    -3.3172    0.3172
            22  O1c O    -2.7724    0.9241
            23  O1c O    -2.7724   -0.2034
            24  P1b P    -3.7448    0.9793
            25  O2c O    -3.7345   -0.0655
            26  O1c O    -3.7448    1.5035
            27  O1c O    -4.2621    0.9862
            28  P1b P    -3.7483   -1.0035
            29  O2b O    -3.2241   -1.0035
            30  O1c O    -3.7517   -1.5241
            31  O1c O    -4.2690   -1.0035
            32  C1b C    -2.7793   -0.7414
            33  C1d C    -2.3276   -1.0035
            34  C1c C    -1.8828   -0.7414
            35  C1a C    -2.3276   -1.5241
            36  C1a C    -2.3310   -0.4862
            37  C5a C    -1.4310   -1.0035
            38  O1a O    -1.8828   -0.2241
            39  N1b N    -0.9828   -0.7414
            40  O5a O    -1.4310   -1.5241
            41  C1b C    -0.5345   -1.0035
            42  C1b C    -0.0862   -0.7414
            43  C5a C     0.3621   -1.0035
            44  N1b N     0.8138   -0.7414
            45  O5a O     0.3621   -1.5241
            46  C1b C     1.2586   -1.0035
            47  C1b C     1.7069   -0.7414
            48  S2a S     2.1517   -1.0000
            49  C5a C     2.6448   -0.7310
            50  C2b C     3.1241   -1.0138
            51  O5a O     2.6517   -0.1724
            52  C2b C     3.6034   -0.7345
            53  C1b C     4.0828   -1.0138
            54  C1b C     4.5655   -0.7345
            55  C2b C     5.0448   -1.0138
            56  C2b C     5.6035   -1.0138
            57  C1b C     6.0828   -0.7310
            58  C1b C     6.5655   -1.0103
            59  C1b C     7.0448   -0.7276
            60  C1b C     7.5241   -1.0069
            61  C1a C     8.0069   -0.7276
BOND        63
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 2
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61    7   9 1
            62   10  12 1
            63   14  17 1
///
ENTRY       C05280                      Compound
NAME        cis,cis-3,6-Dodecadienoyl-CoA
FORMULA     C33H54N7O17P3S
MASS        945.251
REACTION    R04756
PATHWAY     ko00071  Fatty acid metabolism
ENZYME      5.3.3.8
DBLINKS     PubChem: 7667
            ChEBI: 28002
            3DMET: B05006
            NIKKAJI: J2.755.268D
ATOM        61
            1   N4y N    -0.4724    2.0793
            2   C1y C    -0.6931    1.1586
            3   C8y C    -1.4000    2.0793
            4   C8x C    -0.4724    2.6172
            5   C1y C    -0.8552    0.6621
            6   O2x O    -1.1310    1.4759
            7   C8y C    -1.4000    2.6172
            8   N5x N    -1.8655    1.8103
            9   N5x N    -0.9379    2.8862
            10  C1y C    -1.3966    0.6621
            11  O1a O    -0.5414    0.2310
            12  C1y C    -1.5655    1.1655
            13  C8y C    -1.8655    2.8793
            14  C8x C    -2.3241    2.0793
            15  O2b O    -1.6690    0.2793
            16  C1b C    -2.0586    1.3241
            17  N5x N    -2.3241    2.6172
            18  N1a N    -1.8655    3.4103
            19  P1b P    -2.2310    0.2828
            20  O2b O    -2.7862    0.9793
            21  O1c O    -2.1897    0.7897
            22  O1c O    -2.7483    0.2724
            23  O1c O    -2.2345   -0.2483
            24  P1b P    -3.6310    0.9690
            25  O2c O    -3.6310   -0.1517
            26  O1c O    -3.6276    1.5069
            27  O1c O    -4.1655    0.9793
            28  P1b P    -3.6276   -1.2345
            29  O2b O    -3.0759   -1.2207
            30  O1c O    -3.6379   -1.8621
            31  O1c O    -4.1621   -1.2241
            32  C1b C    -2.6207   -0.9586
            33  C1d C    -2.1586   -1.2241
            34  C1c C    -1.4724   -0.9655
            35  C1a C    -2.1517   -1.6690
            36  C1a C    -2.1517   -0.7138
            37  C5a C    -1.0103   -1.2310
            38  O1a O    -1.4724   -0.4379
            39  N1b N    -0.5517   -0.9655
            40  O5a O    -1.0103   -1.7621
            41  C1b C    -0.0931   -1.2310
            42  C1b C     0.3655   -0.9655
            43  C5a C     0.8241   -1.2310
            44  N1b N     1.2828   -0.9655
            45  O5a O     0.8241   -1.7621
            46  C1b C     1.7414   -1.2310
            47  C1b C     2.2034   -0.9655
            48  S2a S     2.6586   -1.2345
            49  C5a C     3.1103   -0.9552
            50  C1b C     3.6517   -1.2483
            51  O5a O     3.1000   -0.4241
            52  C2b C     4.0414   -0.8586
            53  C2b C     4.5621   -0.8586
            54  C1b C     4.9103   -1.2000
            55  C2b C     5.4793   -0.8586
            56  C2b C     6.0172   -0.8586
            57  C1b C     6.4035   -1.1552
            58  C1b C     6.8690   -0.8897
            59  C1b C     7.3448   -1.0931
            60  C1b C     7.7862   -0.8586
            61  C1a C     8.1103   -1.0966
BOND        63
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 2
            53   53  54 1
            54   54  55 1
            55   55  56 2
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61    7   9 1
            62   10  12 1
            63   14  17 1
///
ENTRY       C05281                      Compound
NAME        5-Methylbarbiturate;
            5-Methylbarbituric acid
FORMULA     C5H6N2O3
MASS        142.0378
REACTION    R01413 R03870
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      1.17.99.4       3.5.2.1
DBLINKS     PubChem: 7668
            ChEBI: 28492
            NIKKAJI: J497.987G
ATOM        10
            1   C5x C    27.1661  -20.6790
            2   C1y C    28.3682  -21.3793
            3   N1x N    25.9524  -21.3734
            4   O5x O    27.1661  -19.2785
            5   C5x C    28.3682  -22.7856
            6   C1a C    29.5819  -20.6848
            7   C5x C    25.9524  -22.7798
            8   N1x N    27.1545  -23.4858
            9   O5x O    24.7327  -23.4742
            10  O5x O    29.5806  -23.4856
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7   8 1
            10    5  10 2
///
ENTRY       C05282                      Compound
NAME        (5-L-Glutamyl)-L-glutamate
FORMULA     C10H16N2O7
MASS        276.0958
DBLINKS     PubChem: 7669
            NIKKAJI: J203.335F
ATOM        19
            1   O6a O    21.8464  -19.2587
            2   C6a C    23.0594  -19.9590
            3   C1c C    24.2725  -19.2587
            4   N1b N    25.4856  -19.9590
            5   C5a C    26.6986  -19.2587
            6   C1b C    27.9117  -19.9590
            7   C1b C    29.1247  -19.2587
            8   C1c C    30.3379  -19.9590
            9   C6a C    31.5509  -19.2587
            10  O6a O    32.7639  -19.9590
            11  O6a O    31.5509  -17.8583
            12  N1a N    30.3379  -21.3596
            13  O5a O    26.6986  -17.8580
            14  O6a O    23.0594  -21.3596
            15  C1b C    24.2725  -17.8582
            16  C1b C    23.0803  -17.1698
            17  C6a C    23.0801  -15.7572
            18  O6a O    21.8893  -15.0695
            19  O6a O    24.3154  -15.0437
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1 #Down
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    8  12 1 #Up
            12    5  13 2
            13    2  14 2
            14    3  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
///
ENTRY       C05283                      Compound
NAME        (5-L-Glutamyl)-L-glutamine
FORMULA     C10H17N3O6
MASS        275.1117
DBLINKS     PubChem: 7670
            NIKKAJI: J392.530G
ATOM        19
            1   O6a O    17.6373  -16.8000
            2   C6a C    18.8497  -17.5000
            3   C1c C    20.0622  -16.8000
            4   N1b N    21.2746  -17.5000
            5   C5a C    22.4870  -16.8000
            6   C1b C    23.6995  -17.5000
            7   C1b C    24.9119  -16.8000
            8   C1c C    26.1244  -17.5000
            9   C6a C    27.3368  -16.8000
            10  O6a O    28.5492  -17.5000
            11  O6a O    27.3368  -15.4004
            12  N1a N    26.1244  -18.8999
            13  O5a O    22.4870  -15.4001
            14  O6a O    18.8497  -18.8999
            15  C1b C    20.0622  -15.4003
            16  C1b C    18.8706  -14.7122
            17  C5a C    18.8704  -13.3003
            18  N1a N    17.6802  -12.6130
            19  O5a O    20.1050  -12.5872
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1 #Down
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    8  12 1 #Up
            12    5  13 2
            13    2  14 2
            14    3  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
///
ENTRY       C05284                      Compound
NAME        11beta-Hydroxyandrost-4-ene-3,17-dione;
            Androst-4-ene-3,17-dione-11beta-ol;
            4-Androsten-11beta-ol-3,17-dione
FORMULA     C19H26O3
MASS        302.1882
REMARK
REACTION    R02725 R04758 R08945 R08980 R08995
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.62        1.1.1.146       1.14.15.4
DBLINKS     CAS: 382-44-5
            PubChem: 7671
            ChEBI: 27967
            LIPIDMAPS: LMST02020066
            3DMET: B01832
            NIKKAJI: J104.102I
ATOM        22
            1   C1y C    -0.1759    0.0276
            2   C1z C    -1.1172   -0.5103
            3   C1y C     0.7552   -0.5138
            4   C1y C    -0.1724    1.1069
            5   C2y C    -1.1207   -1.5931
            6   C1x C    -2.0552    0.0310
            7   C1a C    -1.1241    0.5759
            8   C1y C     1.6897    0.0172
            9   C1x C     0.7552   -1.6000
            10  C1x C     0.7655    1.6414
            11  O1a O    -0.9379    1.8690
            12  C1x C    -0.1862   -2.1379
            13  C2x C    -2.0552   -2.1345
            14  C1x C    -2.9897   -0.5103
            15  C1z C     1.6965    1.0966
            16  C1x C     2.7138   -0.3207
            17  C5x C    -2.9897   -1.5931
            18  C5x C     2.7241    1.4276
            19  C1a C     1.6897    2.1828
            20  C1x C     3.3552    0.5483
            21  O5x O    -3.9345   -2.1310
            22  O5x O     2.7172    2.5103
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   17  21 2
            21   18  22 2
            22    9  12 1
            23   10  15 1
            24   14  17 1
            25   18  20 1
///
ENTRY       C05285                      Compound
NAME        Adrenosterone
FORMULA     C19H24O3
MASS        300.1725
REACTION    R04758
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.146
DBLINKS     CAS: 382-45-6
            PubChem: 7672
            LipidBank: SST0128
            3DMET: B01833
            NIKKAJI: J5.714B
ATOM        22
            1   C1y C    -0.2586    0.0276
            2   C1z C    -1.5138   -0.7034
            3   C1y C     1.0138   -0.6828
            4   C5x C    -0.2897    1.5000
            5   C2y C    -1.4862   -2.1586
            6   C1x C    -2.7759    0.0000
            7   C1a C    -1.5379    0.7483
            8   C1y C     2.2759    0.1034
            9   C1x C     1.0138   -2.1207
            10  C1x C     0.9759    2.2552
            11  O5x O    -1.5483    2.2103
            12  C1x C    -0.2138   -2.8690
            13  C2x C    -2.7586   -2.9172
            14  C1x C    -4.0621   -0.7345
            15  C1z C     2.2345    1.5586
            16  C1x C     3.6793   -0.3345
            17  C5x C    -4.0621   -2.2103
            18  C5x C     3.6310    2.0414
            19  C1a C     2.4207    2.9966
            20  C1x C     4.5034    0.8483
            21  O5x O    -5.3000   -2.9517
            22  O5x O     4.0621    3.3931
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   17  21 2
            21   18  22 2
            22    9  12 1
            23   10  15 1
            24   14  17 1
            25   18  20 1
///
ENTRY       C05290                      Compound
NAME        19-Hydroxyandrost-4-ene-3,17-dione;
            19-Hydroxyandrostenedione
FORMULA     C19H26O3
MASS        302.1882
REMARK
REACTION    R01840 R04759
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.14.14.1
DBLINKS     CAS: 510-64-5
            PubChem: 7675
            ChEBI: 27576
            LIPIDMAPS: LMST02020067
            3DMET: B01834
            NIKKAJI: J117.011B
ATOM        22
            1   C1x C    31.6689  -30.3422
            2   C5x C    31.6689  -31.7053
            3   C2x C    32.8493  -32.3868
            4   C2y C    34.0298  -31.7053
            5   C1z C    34.0298  -30.3422
            6   C1x C    32.8493  -29.6607
            7   C1x C    35.2102  -32.3868
            8   C1x C    36.3906  -31.7053
            9   C1y C    36.3906  -30.3422
            10  C1y C    35.2102  -29.6607
            11  C1y C    37.5711  -29.6607
            12  C1z C    37.5711  -28.2976
            13  C1x C    36.3906  -27.6161
            14  C1x C    35.2102  -28.2976
            15  C1x C    39.9319  -29.6607
            16  C1x C    39.9319  -28.2976
            17  C5x C    38.7515  -27.6161
            18  O5x O    30.4885  -32.3868
            19  O5x O    38.7515  -26.2531
            20  C1b C    34.0298  -28.9792
            21  C1a C    37.5711  -26.6546
            22  O1a O    32.8104  -28.2751
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   17  19 2
            23    5  20 1 #Up
            24   12  21 1 #Up
            25   20  22 1
///
ENTRY       C05291                      Compound
NAME        7alpha-Hydroxytestosterone
FORMULA     C19H28O3
MASS        304.2038
REMARK
REACTION    R02503 R04760
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.14.14.1
DBLINKS     CAS: 62-83-9
            PubChem: 7676
            LIPIDMAPS: LMST02020068
            3DMET: B05007
            NIKKAJI: J239.114G
ATOM        22
            1   C1y C    28.8913  -17.2702
            2   C1y C    30.0722  -17.9610
            3   C1z C    27.7041  -17.9485
            4   C1x C    28.9038  -15.9070
            5   C1y C    31.2532  -17.2827
            6   C1y C    30.0658  -19.3243
            7   C2y C    27.7041  -19.3178
            8   C1x C    26.5231  -17.2640
            9   C1a C    27.6915  -16.5854
            10  C1x C    30.0910  -15.2350
            11  C1z C    31.1958  -15.9259
            12  C1x C    33.6024  -17.3013
            13  C1x C    28.8787  -20.0026
            14  O1a O    31.2406  -20.0090
            15  C2x C    26.5231  -19.9964
            16  C1x C    25.3421  -17.9485
            17  C1y C    32.4465  -15.2538
            18  C1a C    31.2532  -14.5564
            19  C1x C    33.6150  -15.9447
            20  C5x C    25.3421  -19.3178
            21  O1a O    32.5103  -13.8907
            22  O5x O    24.1550  -19.9900
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 2
            15    8  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1
            19   15  20 1
            20   17  21 1 #Up
            21   20  22 2
            22    7  13 1
            23   10  11 1
            24   16  20 1
            25   17  19 1
///
ENTRY       C05293                      Compound
NAME        5beta-Dihydrotestosterone
FORMULA     C19H30O2
MASS        290.2246
REMARK
REACTION    R02498
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.3.1.3
DBLINKS     CAS: 571-22-2
            PubChem: 7677
            LIPIDMAPS: LMST02020069
            PDB-CCD: BDT
            3DMET: B01835
            NIKKAJI: J16.844K
ATOM        21
            1   C1y C    30.0239  -17.6595
            2   C1y C    28.8338  -16.9701
            3   C1y C    31.2197  -16.9584
            4   C1x C    30.0298  -19.0313
            5   C1z C    27.7398  -17.6654
            6   C1x C    28.8106  -15.5690
            7   C1z C    31.2197  -15.5876
            8   C1x C    33.5913  -16.9701
            9   C1x C    28.8397  -19.7023
            10  C1y C    27.7398  -19.0011
            11  C1x C    26.4797  -16.9946
            12  C1a C    27.6740  -16.2990
            13  C1x C    30.0181  -14.9040
            14  C1y C    32.4072  -14.8981
            15  C1a C    31.1859  -14.2276
            16  C1x C    33.5973  -15.5993
            17  C1x C    26.4797  -19.7082
            18  C1x C    25.3201  -17.6654
            19  O1a O    32.4072  -13.5344
            20  C5x C    25.3201  -19.0186
            21  O5x O    24.1547  -19.6906
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
///
ENTRY       C05294                      Compound
NAME        19-Hydroxytestosterone;
            17beta,19-Dihydroxyandrost-4-en-3-one
FORMULA     C19H28O3
MASS        304.2038
REMARK
REACTION    R02501 R04761
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.14.14.1
DBLINKS     PubChem: 7678
            ChEBI: 798
            LIPIDMAPS: LMST02020070
            3DMET: B01836
            NIKKAJI: J426.714A
ATOM        22
            1   C1z C    27.7801  -17.8262
            2   C1y C    28.9958  -17.1382
            3   C2y C    27.7801  -19.2702
            4   C1x C    26.5575  -17.1382
            5   C1b C    27.7801  -16.4537
            6   C1y C    30.2185  -17.8262
            7   C1x C    28.9958  -15.7318
            8   C1x C    29.0299  -19.9752
            9   C2x C    26.5881  -19.9752
            10  C1x C    25.3247  -17.8262
            11  O1a O    26.5881  -15.7487
            12  C1y C    31.4274  -17.1382
            13  C1x C    30.2185  -19.2702
            14  C1x C    30.1844  -15.0064
            15  C5x C    25.3247  -19.2702
            16  C1z C    31.4274  -15.7318
            17  O5x O    24.1362  -19.9581
            18  C1a C    31.4274  -14.3253
            19  C1x C    33.8523  -17.1382
            20  C1x C    33.8523  -15.7318
            21  C1y C    32.6399  -15.0318
            22  O1a O    32.6399  -13.6318
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   12  16 1
            16   15  17 2
            17   16  18 1 #Up
            18    8  13 1
            19   10  15 1
            20   14  16 1
            21   12  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   21  22 1 #Up
///
ENTRY       C05295                      Compound
NAME        19-Oxotestosterone
FORMULA     C19H26O3
MASS        302.1882
REMARK
REACTION    R03087 R04761
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.14.14.1
DBLINKS     PubChem: 7679
            NIKKAJI: J1.968.925E
ATOM        22
            1   C1x C    18.5353  -17.1854
            2   C5x C    18.5353  -18.5881
            3   C2x C    19.7276  -19.2193
            4   C2y C    20.9199  -18.5881
            5   C1z C    20.9199  -17.1854
            6   C1x C    19.7276  -16.4839
            7   C1x C    22.1123  -19.2193
            8   C1x C    23.2344  -18.5881
            9   C1y C    23.2344  -17.1854
            10  C1y C    22.1123  -16.4839
            11  C1y C    24.4969  -16.4839
            12  C1z C    24.4969  -15.1513
            13  C1x C    23.2344  -14.4500
            14  C1x C    22.1123  -15.1513
            15  O5x O    17.4132  -19.2193
            16  C1a C    24.4969  -13.8188
            17  C4a C    20.9199  -15.8527
            18  C1x C    26.8815  -16.4839
            19  C1x C    26.8815  -15.1513
            20  C1y C    25.6892  -14.4500
            21  O1a O    25.6892  -13.1174
            22  O4a O    19.7074  -15.1527
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18   12  16 1 #Up
            19    5  17 1 #Up
            20   11  18 1
            21   18  19 1
            22   19  20 1
            23   12  20 1
            24   20  21 1 #Up
            25   17  22 2
///
ENTRY       C05296                      Compound
NAME        7alpha-Hydroxyandrost-4-ene-3,17-dione;
            7alpha-Hydroxyandrostenedione
FORMULA     C19H26O3
MASS        302.1882
REMARK
REACTION    R01842 R04760
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.14.14.1
DBLINKS     PubChem: 7680
            ChEBI: 27768
            LIPIDMAPS: LMST02020071
            3DMET: B01837
            NIKKAJI: J337.164F
ATOM        22
            1   C1y C    20.8252  -18.5270
            2   C1y C    21.9965  -19.2692
            3   C1z C    19.5929  -19.2692
            4   C1x C    20.8252  -17.1278
            5   C1y C    23.2220  -18.5270
            6   C1y C    22.0135  -20.6650
            7   C2y C    19.5929  -20.6650
            8   C1x C    18.4013  -18.5440
            9   C1a C    19.5929  -17.9040
            10  C1x C    22.0135  -16.4877
            11  C1z C    23.2220  -17.2061
            12  C1x C    24.5464  -19.0206
            13  C1x C    20.8049  -21.3629
            14  O1a O    23.2220  -21.3460
            15  C2x C    18.4013  -21.3629
            16  C1x C    17.1926  -19.2862
            17  C5x C    24.5294  -16.6953
            18  C1a C    23.2220  -15.7489
            19  C1x C    25.3226  -17.8460
            20  C5x C    17.1926  -20.6650
            21  O5x O    24.5044  -15.3846
            22  O5x O    15.9772  -21.3460
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 2
            15    8  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1
            19   15  20 1
            20   17  21 2
            21   20  22 2
            22    7  13 1
            23   10  11 1
            24   16  20 1
            25   17  19 1
///
ENTRY       C05297                      Compound
NAME        19-Oxoandrost-4-ene-3,17-dione;
            19-Oxoandrostenedione
FORMULA     C19H24O3
MASS        300.1725
REMARK
REACTION    R02351 R04759
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.14.14.1
DBLINKS     PubChem: 7681
            ChEBI: 799
            LIPIDMAPS: LMST02020072
            3DMET: B05008
            NIKKAJI: J101.998H
ATOM        22
            1   C1x C    35.3580  -23.2610
            2   C5x C    35.3580  -24.6141
            3   C2x C    36.5298  -25.2907
            4   C2y C    37.7017  -24.6141
            5   C1z C    37.7017  -23.2610
            6   C1x C    36.5298  -22.5844
            7   C1x C    38.8735  -25.2907
            8   C1x C    40.0453  -24.6141
            9   C1y C    40.0453  -23.2610
            10  C1y C    38.8735  -22.5844
            11  C1y C    41.2172  -22.5844
            12  C1z C    41.2172  -21.2313
            13  C1x C    40.0453  -20.5547
            14  C1x C    38.8735  -21.2313
            15  C1x C    43.5607  -22.5844
            16  C1x C    43.5607  -21.2313
            17  C5x C    42.3890  -20.5547
            18  O5x O    34.1862  -25.2907
            19  O5x O    42.3890  -19.2017
            20  C4a C    37.7017  -21.9079
            21  C1a C    41.2172  -19.6003
            22  O4a O    36.4912  -21.2089
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   17  19 2
            23    5  20 1 #Up
            24   12  21 1 #Up
            25   20  22 2
///
ENTRY       C05298                      Compound
NAME        2-Hydroxyestrone
FORMULA     C18H22O3
MASS        286.1569
REMARK
REACTION    R02354 R02355 R04762
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.14.14.1       2.1.1.6
DBLINKS     CAS: 362-06-1
            PubChem: 7682
            ChEBI: 1156
            LIPIDMAPS: LMST02010032
            3DMET: B01838
            NIKKAJI: J108.087C
ATOM        21
            1   C1y C    41.0975  -22.4737
            2   C1y C    39.9183  -23.1677
            3   C1z C    41.1036  -21.1041
            4   C1x C    43.4682  -22.4860
            5   C1y C    38.7330  -22.4860
            6   C1x C    39.8937  -24.5190
            7   C1x C    39.9061  -20.4285
            8   C5x C    42.2952  -20.4225
            9   C1a C    41.0114  -19.6486
            10  C1x C    43.4742  -21.1163
            11  C8y C    37.5660  -23.1739
            12  C1x C    38.7206  -21.1226
            13  C1x C    38.7453  -25.2007
            14  O5x O    42.2952  -19.1532
            15  C8y C    37.5660  -24.5251
            16  C8x C    36.3929  -22.5044
            17  C8x C    36.3929  -25.2069
            18  C8y C    35.2382  -23.1739
            19  C8y C    35.2382  -24.5251
            20  O1a O    34.0775  -25.1884
            21  O1a O    34.0024  -22.4617
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   18  21 1
///
ENTRY       C05299                      Compound
NAME        2-Methoxyestrone
FORMULA     C19H24O3
MASS        300.1725
REMARK
REACTION    R00536 R04353 R04762
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      2.1.1.6         2.4.1.17        2.8.2.15
DBLINKS     CAS: 362-08-3
            PubChem: 7683
            ChEBI: 1189
            LIPIDMAPS: LMST02010033
            3DMET: B01839
            NIKKAJI: J101.999F
ATOM        22
            1   C1y C    41.2090  -22.5281
            2   C1y C    40.0306  -23.2216
            3   C1z C    41.2151  -21.1595
            4   C1x C    43.5780  -22.5404
            5   C1y C    38.8461  -22.5404
            6   C1x C    40.0060  -24.5720
            7   C1x C    40.0184  -20.4843
            8   C5x C    42.4059  -20.4783
            9   C1a C    41.1930  -19.7050
            10  C1x C    43.5840  -21.1717
            11  C8y C    37.6799  -23.2278
            12  C1x C    38.8337  -21.1779
            13  C1x C    38.8584  -25.2532
            14  O5x O    42.4059  -19.2099
            15  C8y C    37.6799  -24.5781
            16  C8x C    36.5077  -22.5588
            17  C8x C    36.5077  -25.2594
            18  C8y C    35.3538  -23.2278
            19  C8y C    35.3538  -24.5781
            20  O1a O    34.1939  -25.2409
            21  O2a O    34.1188  -22.5161
            22  C1a C    34.1188  -21.1161
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   18  21 1
            25   21  22 1
///
ENTRY       C05300                      Compound
NAME        16alpha-Hydroxyestrone
FORMULA     C18H22O3
MASS        286.1569
REMARK
REACTION    R02356 R04681 R04682
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.62        1.14.14.1
DBLINKS     CAS: 566-76-7
            PubChem: 7684
            LIPIDMAPS: LMST02010034
            3DMET: B01840
            NIKKAJI: J130.683I
ATOM        21
            1   C8x C    16.9400  -22.7500
            2   C8y C    16.9400  -24.1500
            3   C8x C    18.1524  -24.8500
            4   C8y C    19.3649  -24.1500
            5   C8y C    19.3649  -22.7500
            6   C8x C    18.1524  -22.0500
            7   C1x C    20.5773  -24.8500
            8   C1x C    21.7897  -24.1500
            9   C1y C    21.7897  -22.7500
            10  C1y C    20.5773  -22.0500
            11  C1y C    23.0022  -22.0500
            12  C1z C    23.0022  -20.6500
            13  C1x C    21.7897  -19.9500
            14  C1x C    20.5773  -20.6500
            15  C1x C    25.4270  -22.0500
            16  C1y C    25.4270  -20.6500
            17  C5x C    24.2146  -19.9500
            18  C1a C    23.0022  -19.2500
            19  O5x O    24.2146  -18.5500
            20  O1a O    15.7276  -24.8500
            21  O1a O    26.6266  -19.9573
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 2
            23    2  20 1
            24   16  21 1 #Down
///
ENTRY       C05301                      Compound
NAME        2-Hydroxyestradiol;
            2-Hydroxyestradiol-17beta;
            2-OH-Estradiol
FORMULA     C18H24O3
MASS        288.1725
REMARK
REACTION    R03088 R03090 R04764
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.14.14.1       2.1.1.6
DBLINKS     CAS: 362-05-0
            PubChem: 7685
            ChEBI: 28744
            PDB-CCD: ECS
            NIKKAJI: J108.138A
ATOM        21
            1   C1y C    31.1877  -17.4067
            2   C1y C    30.0374  -18.0673
            3   C1z C    31.1933  -16.0856
            4   C1x C    33.5391  -17.4351
            5   C1y C    28.8928  -17.3895
            6   C1x C    30.0374  -19.3939
            7   C1x C    30.0602  -15.4136
            8   C1y C    32.3492  -15.4364
            9   C1a C    31.1877  -14.6225
            10  C1x C    33.5582  -16.1140
            11  C8y C    27.7369  -18.0559
            12  C1x C    28.9042  -16.0684
            13  C1x C    28.8814  -20.0488
            14  O1a O    32.3436  -13.8314
            15  C8y C    27.7313  -19.3825
            16  C8x C    26.5867  -17.3895
            17  C8x C    26.5867  -20.0430
            18  C8y C    25.3740  -18.0559
            19  C8y C    25.3664  -19.3825
            20  O1a O    24.2804  -20.0430
            21  O1a O    24.2064  -17.4012
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   18  21 1
///
ENTRY       C05302                      Compound
NAME        2-Methoxyestradiol-17beta
FORMULA     C19H26O3
MASS        302.1882
REMARK
REACTION    R00537 R04354 R04764
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      2.1.1.6         2.4.1.17        2.8.2.15
DBLINKS     CAS: 362-07-2
            PubChem: 7686
            ChEBI: 28955
            LIPIDMAPS: LMST02010035
            PDB-CCD: ESM
            3DMET: B01841
            NIKKAJI: J104.105C
ATOM        22
            1   C1y C    28.8985  -17.3191
            2   C1y C    30.0740  -18.0150
            3   C8y C    27.7114  -18.0033
            4   C1x C    28.9102  -15.9624
            5   C1y C    31.2552  -17.3366
            6   C1x C    30.0740  -19.3776
            7   C8y C    27.7054  -19.3659
            8   C8x C    26.5300  -17.3191
            9   C1x C    30.0974  -15.2898
            10  C1z C    31.2611  -15.9799
            11  C1x C    33.6003  -17.3658
            12  C1x C    28.8868  -20.0501
            13  C8x C    26.5300  -20.0443
            14  C8y C    25.3545  -18.0033
            15  C1y C    32.4483  -15.3132
            16  C1a C    31.2552  -14.6173
            17  C1x C    33.6178  -16.0090
            18  C8y C    25.3488  -19.3659
            19  O2a O    24.1440  -17.3015
            20  O1a O    32.4423  -13.9447
            21  O1a O    24.1616  -20.0443
            22  C1a C    24.1440  -15.9039
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   10  16 1 #Up
            16   11  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1 #Up
            20   18  21 1
            21   19  22 1
            22    7  12 1
            23    9  10 1
            24   14  18 1
            25   15  17 1
///
ENTRY       C05305                      Compound
NAME        Ferricytochrome b-561
REACTION    R04698
ENZYME      1.2.2.4
DBLINKS     PubChem: 7687
            ChEBI: 16078
///
ENTRY       C05306                      Compound
NAME        Chlorophyll a
FORMULA     C55H72MgN4O5
MASS        892.5353
REACTION    R05618 R06284 R06288 R08584 R08585 R09071
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.62        3.1.1.14
DBLINKS     CAS: 479-61-8
            PubChem: 7688
            ChEBI: 18230
            KNApSAcK: C00001528
            PDB-CCD: CL1
            NIKKAJI: J246.979K
ATOM        65
            1   C8y C    21.8715  -19.6097
            2   C8y C    20.6218  -20.1865
            3   N4y N    21.8586  -18.4177
            4   C8y C    22.9161  -20.2443
            5   C8y C    19.3528  -19.6161
            6   C1y C    20.6281  -21.6222
            7   C8y C    23.2750  -18.4049
            8   Z   Mg   20.6474  -17.2256
            9   C8y C    23.8326  -19.2765
            10  C5x C    22.9161  -21.6222
            11  C1y C    18.5580  -20.1353
            12  N5x N    19.3464  -18.2318
            13  C7a C    21.1665  -23.2114
            14  C8x C    23.9800  -17.1617
            15  N4y N    19.3528  -15.9568
            16  C1a C    25.0118  -19.3085
            17  O5x O    23.9350  -22.6410
            18  C1y C    17.4557  -19.1483
            19  C1b C    19.1541  -21.3081
            20  C8y C    18.0198  -18.2318
            21  O7a O    20.2051  -24.0703
            22  O6a O    22.5379  -23.2051
            23  C8y C    23.2557  -15.9568
            24  C8y C    19.3528  -14.5212
            25  C8y C    18.0390  -15.9568
            26  C1a C    16.1356  -18.6933
            27  C1b C    19.1734  -26.2107
            28  C8x C    17.3853  -17.0847
            29  C1a C    21.4678  -24.9034
            30  C8y C    23.8326  -14.8223
            31  N5x N    21.8458  -15.9568
            32  C8y C    18.3274  -14.0213
            33  C8x C    20.5833  -13.8098
            34  C8y C    17.4110  -14.9186
            35  C7a C    20.4294  -26.9350
            36  C8y C    22.9161  -13.9059
            37  C1b C    24.9925  -14.2969
            38  C8y C    21.8458  -14.5212
            39  C2b C    18.3594  -12.8229
            40  C1a C    15.7767  -14.9506
            41  O7a O    20.4231  -28.3577
            42  O6a O    21.1665  -26.0890
            43  C1a C    22.9096  -12.5345
            44  C1a C    25.8129  -15.4633
            45  C2a C    19.3849  -12.3038
            46  C1b C    21.6728  -29.0755
            47  C2b C    22.8070  -28.4347
            48  C2c C    23.9350  -29.0883
            49  C1b C    25.0695  -28.4347
            50  C1a C    23.9350  -30.3893
            51  C1b C    26.1909  -29.0883
            52  C1b C    27.3188  -28.4347
            53  C1c C    28.4468  -29.0883
            54  C1b C    29.5747  -28.4347
            55  C1a C    28.4468  -30.3893
            56  C1b C    30.6964  -29.0883
            57  C1b C    31.8372  -28.4347
            58  C1c C    32.9586  -29.0883
            59  C1b C    34.0802  -28.4347
            60  C1a C    32.9586  -30.3893
            61  C1b C    35.2082  -29.0883
            62  C1b C    36.3361  -28.4347
            63  C1c C    37.4576  -29.0883
            64  C1a C    38.5918  -28.4347
            65  C1a C    37.4576  -30.3893
BOND        71
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1 #Down
            13    7  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   11  18 1
            18   11  19 1 #Up
            19   12  20 1
            20   13  21 1
            21   13  22 2
            22   14  23 1
            23   15  24 1
            24   15  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 2
            28   21  29 1
            29   23  30 1
            30   23  31 2
            31   24  32 2
            32   24  33 1
            33   25  34 2
            34   27  35 1
            35   30  36 2
            36   30  37 1
            37   31  38 1
            38   32  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 2
            42   36  43 1
            43   37  44 1
            44   39  45 2
            45   41  46 1
            46   46  47 1
            47   47  48 2
            48   48  49 1
            49   48  50 1
            50   49  51 1
            51   51  52 1
            52   52  53 1
            53   53  54 1
            54   53  55 1 #Up
            55   54  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   58  60 1 #Up
            60   59  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   63  65 1
            65    6  10 1
            66    7   9 1
            67   18  20 1
            68   25  28 1
            69   32  34 1
            70   33  38 2
            71   36  38 1
///
ENTRY       C05307                      Compound
NAME        Chlorophyll b
FORMULA     C55H70MgN4O6
MASS        906.5146
REACTION    R08585 R09067 R09068 R09069 R09070
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.294       2.5.1.62        3.1.1.14
DBLINKS     CAS: 519-62-0
            PubChem: 7689
            ChEBI: 27888
            KNApSAcK: C00007376
            NIKKAJI: J246.980D
ATOM        66
            1   C8y C    32.0852  -21.3039
            2   C8y C    30.8357  -21.8870
            3   N4y N    32.0726  -20.1055
            4   C8y C    33.1297  -21.9318
            5   C8y C    29.5670  -21.3102
            6   C1y C    30.8422  -23.3159
            7   C8y C    33.4886  -20.0927
            8   Z   Mg   30.8613  -18.9136
            9   C8y C    34.0461  -20.9770
            10  C5x C    33.1297  -23.3159
            11  C1y C    28.7787  -21.8229
            12  N5x N    29.5605  -19.9261
            13  C7a C    31.3803  -24.9051
            14  C8x C    34.1934  -18.8559
            15  N4y N    29.5670  -17.6449
            16  C1a C    35.2252  -20.9962
            17  O5x O    34.1487  -24.3411
            18  C1y C    27.6702  -20.8425
            19  C1b C    29.3747  -23.0020
            20  C8y C    28.2340  -19.9261
            21  O7a O    30.4255  -25.7702
            22  O6a O    32.7518  -24.8986
            23  C8y C    33.4694  -17.6449
            24  C8y C    29.5670  -16.2159
            25  C8y C    28.2534  -17.6449
            26  C1a C    26.3501  -20.3939
            27  C1b C    29.3875  -27.8975
            28  C8x C    27.5998  -18.7790
            29  C1a C    31.6752  -26.5904
            30  C8y C    34.0461  -16.5171
            31  N5x N    32.0660  -17.6449
            32  C8y C    28.5481  -15.7096
            33  C8x C    30.7974  -15.4919
            34  C8y C    27.6254  -16.6068
            35  C7a C    30.6498  -28.6280
            36  C8y C    33.1297  -15.5942
            37  C1b C    35.2060  -15.9916
            38  C8y C    32.0660  -16.2159
            39  C2b C    28.5737  -14.5114
            40  C1a C    25.9912  -16.6453
            41  O7a O    30.6435  -30.0508
            42  O6a O    31.3803  -27.7823
            43  C4a C    33.1234  -14.2295
            44  C1a C    36.0261  -17.1578
            45  C2a C    29.5990  -13.9924
            46  C1b C    31.8867  -30.7748
            47  O4a O    34.3025  -13.5373
            48  C2b C    33.0272  -30.1212
            49  C2c C    34.1487  -30.7813
            50  C1b C    35.2828  -30.1212
            51  C1a C    34.1487  -32.0821
            52  C1b C    36.4043  -30.7813
            53  C1b C    37.5321  -30.1212
            54  C1c C    38.6599  -30.7813
            55  C1b C    39.7877  -30.1212
            56  C1a C    38.6599  -32.0821
            57  C1b C    40.9155  -30.7813
            58  C1b C    42.0433  -30.1212
            59  C1c C    43.1711  -30.7813
            60  C1b C    44.2924  -30.1212
            61  C1a C    43.1711  -32.0821
            62  C1b C    45.4202  -30.7813
            63  C1b C    46.5480  -30.1212
            64  C1c C    47.6758  -30.7813
            65  C1a C    48.8036  -30.1212
            66  C1a C    47.6758  -32.0821
BOND        72
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   11  18 1
            18   11  19 1 #Up
            19   12  20 1
            20   13  21 1
            21   13  22 2
            22   14  23 1
            23   15  24 1
            24   15  25 1
            25   18  26 1 #Down
            26   19  27 1
            27   20  28 2
            28   21  29 1
            29   23  30 1
            30   23  31 2
            31   24  32 2
            32   24  33 1
            33   25  34 2
            34   27  35 1
            35   30  36 2
            36   30  37 1
            37   31  38 1
            38   32  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 2
            42   36  43 1
            43   37  44 1
            44   39  45 2
            45   41  46 1
            46   43  47 2
            47   46  48 1
            48   48  49 2
            49   49  50 1
            50   49  51 1
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   54  56 1 #Up
            56   55  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   59  61 1 #Up
            61   60  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   64  66 1
            66    6  10 1
            67    7   9 1
            68   18  20 1
            69   25  28 1
            70   32  34 1
            71   33  38 2
            72   36  38 1
///
ENTRY       C05308                      Compound
NAME        Linalyl diphosphate;
            LPP
FORMULA     C10H20O7P2
MASS        314.0684
REMARK
DBLINKS     PubChem: 7690
            KNApSAcK: C00000832 C00000833
            NIKKAJI: J1.003.191E
ATOM        19
            1   C1a C    22.7500  -11.2000
            2   C1d C    23.6600  -12.3200
            3   C2b C    24.8500  -13.0200
            4   C2a C    26.1100  -12.3200
            5   C1b C    22.4700  -13.0200
            6   C1b C    21.2100  -12.3200
            7   C2b C    20.0200  -13.0200
            8   C2c C    18.8300  -12.3200
            9   C1a C    17.5700  -13.0200
            10  C1a C    18.8300  -10.9200
            11  O2b O    24.5700  -11.2000
            12  P1b P    24.5700   -9.7300
            13  O2c O    25.9700   -9.7300
            14  O1c O    23.1700   -9.7300
            15  O1c O    24.5700   -8.3300
            16  P1b P    27.3700   -9.7300
            17  O1c O    28.7700   -9.7300
            18  O1c O    27.3700  -11.2000
            19  O1c O    27.3700   -8.2600
BOND        18
            1     2   1 1
            2     2   3 1
            3     3   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     8  10 1
            10    2  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
///
ENTRY       C05309                      Compound
NAME        Semiquinone;
            Semiquinone radical;
            Semidione;
            Benzosemiquinone
COMMENT     generic compound in reaction hierarchy
            including p-Benzosemiquinone [CPD:C02389], o-Benzosemiquinone
            [CPD:C05060] and related compounds
REACTION    R00083 R02364
ENZYME      1.6.5.5         1.10.3.2
DBLINKS     PubChem: 7691
            ChEBI: 15817
///
ENTRY       C05310                      Compound
NAME        Ferricytochrome c-552.5
DBLINKS     PubChem: 7692
            ChEBI: 5027
///
ENTRY       C05312                      Compound
NAME        [Formate C-acetyltransferase]-glycin-2-yl radical
FORMULA     C3H3N2O2R2
COMMENT     active form of formate C-acetyltransferase (ec 2.3.1.54)
REACTION    R04710
ENZYME      1.97.1.4
DBLINKS     PubChem: 7694
ATOM        9
            1   C1b C     7.6453   -6.7461 #^
            2   C5a C     6.4293   -7.4501
            3   N1b N     7.6453   -5.3497
            4   N1b N     5.2191   -6.7461
            5   O5a O     6.4293   -8.8524
            6   C5a C     6.4293   -4.6514
            7   R   R     4.0089   -7.4501
            8   O5a O     6.4293   -3.2549
            9   R   R     5.2191   -5.3497
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 2
            8     6   9 1
///
ENTRY       C05313                      Compound
NAME        3-Hexaprenyl-4-hydroxy-5-methoxybenzoate
FORMULA     C38H56O4
MASS        576.4179
REACTION    R04711 R06866
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.114
DBLINKS     PubChem: 7695
            ChEBI: 16835
            3DMET: B00764
            NIKKAJI: J2.755.454G
ATOM        42
            1   C2b C    38.5857  -18.0372
            2   C2c C    39.7969  -18.7365
            3   C1b C    41.0080  -18.0372
            4   C1a C    39.7969  -20.1350
            5   C1b C    37.3747  -18.7365
            6   C2b C    33.7414  -18.0372
            7   C2c C    34.9524  -18.7365
            8   C1b C    36.1635  -18.0372
            9   C1a C    34.9524  -20.1350
            10  C1b C    32.5302  -18.7365
            11  C2b C    28.9023  -18.0372
            12  C2c C    30.1135  -18.7365
            13  C1b C    31.3247  -18.0372
            14  C1a C    30.1135  -20.1350
            15  C1b C    27.6913  -18.7365
            16  C1b C    18.0024  -18.7365
            17  C2b C    19.2135  -18.0372
            18  C8y C    16.7912  -18.0372
            19  C2c C    20.4245  -18.7365
            20  C1b C    21.6357  -18.0372
            21  C1a C    20.4245  -20.1350
            22  C1b C    22.8468  -18.7365
            23  C2b C    24.0580  -18.0372
            24  C2c C    25.2690  -18.7365
            25  C1b C    26.4802  -18.0372
            26  C1a C    25.2690  -20.1350
            27  C1b C    42.2192  -18.7365
            28  C2b C    43.4302  -18.0372
            29  C2c C    44.6414  -18.7365
            30  C1a C    45.8525  -18.0372
            31  C1a C    44.6414  -20.1350
            32  C8y C    15.5826  -18.7504
            33  C8x C    16.7912  -16.6357
            34  C8y C    14.3680  -18.0372
            35  O1a O    15.5826  -20.1461
            36  C8y C    15.5826  -15.9470
            37  C8x C    14.3680  -16.6357
            38  O2a O    13.1406  -18.7504
            39  C6a C    15.5826  -14.5455
            40  C1a C    11.9259  -18.0372
            41  O6a O    16.7971  -13.8323
            42  O6a O    14.3680  -13.8206
BOND        42
            1    22  23 1
            2    12  13 1
            3    23  24 2
            4     2   4 1
            5    24  25 1
            6    12  14 1
            7    24  26 1
            8    25  15 1
            9    13  10 1
            10    8   5 1
            11    7   8 1
            12    3  27 1
            13   11  15 1
            14   27  28 1
            15   28  29 2
            16    7   9 1
            17   29  30 1
            18   16  17 1
            19   29  31 1
            20    1   5 1
            21   16  18 1
            22    6  10 1
            23   17  19 2
            24    2   3 1
            25   19  20 1
            26    1   2 2
            27   19  21 1
            28   11  12 2
            29   20  22 1
            30    6   7 2
            31   18  32 2
            32   18  33 1
            33   32  34 1
            34   32  35 1
            35   33  36 2
            36   34  37 2
            37   34  38 1
            38   36  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 2
            42   36  37 1
///
ENTRY       C05314                      Compound
NAME        N-Methyl-(R,S)-tetrahydrobenzylisoquinoline;
            N-Methyl-(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline
FORMULA     C17H19N
MASS        237.1518
REACTION    R04713
ENZYME      2.1.1.115
DBLINKS     PubChem: 7696
            ChEBI: 15979
            NIKKAJI: J2.755.456C
ATOM        18
            1   C8y C     3.9823  -13.0328
            2   C1y C     4.7030  -12.6224
            3   C8y C     3.9789  -13.8603
            4   C8x C     3.2685  -12.6190
            5   C1b C     4.7065  -11.7948
            6   N1y N     5.4203  -13.0397
            7   C1x C     4.6961  -14.2810
            8   C8x C     3.2685  -14.2776
            9   C8x C     2.5478  -13.0328
            10  C8y C     5.4203  -11.3707
            11  C1x C     5.4168  -13.8672
            12  C1a C     6.2444  -13.0362
            13  C8x C     2.5478  -13.8603
            14  C8x C     6.1375  -11.7879
            15  C8x C     5.4203  -10.5431
            16  C8x C     6.8547  -11.3707
            17  C8x C     6.1375  -10.1328
            18  C8x C     6.8547  -10.5431
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    8  13 1
            13   10  14 2
            14   10  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  11 1
            19    9  13 2
            20   17  18 1
///
ENTRY       C05315                      Compound
NAME        Palmatine;
            5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium
FORMULA     C21H22NO4
MASS        352.1549
REMARK
REACTION    R03721 R07241 R08795
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
ENZYME      1.3.3.8         2.1.1.118       2.1.1.147
DBLINKS     CAS: 3486-67-7
            PubChem: 7697
            ChEBI: 16096
            KNApSAcK: C00001898 C00027159
            3DMET: B00765
            NIKKAJI: J12.970D
ATOM        26
            1   C8y C    28.8691  -16.2749
            2   C8y C    27.6439  -15.5981
            3   N5y N    30.0769  -15.5690 #+
            4   C8x C    28.8050  -17.6694
            5   C8y C    27.6323  -14.1978
            6   C8x C    26.4420  -16.3216
            7   C8x C    31.2846  -16.2516
            8   C1x C    30.0594  -14.1687
            9   C8y C    30.1002  -18.3579
            10  C8x C    26.4012  -13.5036
            11  C1x C    28.8341  -13.4802
            12  C8y C    25.2109  -15.6390
            13  C8y C    31.3021  -17.6519
            14  C8x C    30.1060  -19.7581
            15  C8y C    25.1875  -14.2328
            16  O2a O    24.0148  -16.3566
            17  C8y C    32.5098  -18.3462
            18  C8x C    31.3196  -20.4408
            19  O2a O    23.9681  -13.5560
            20  C1a C    22.7954  -15.6798
            21  C8y C    32.4574  -19.7347
            22  O2a O    33.7235  -17.6285
            23  C1a C    22.7722  -14.2738
            24  O2a O    33.7409  -20.4349
            25  C1a C    34.9370  -18.3112
            26  C1a C    34.9603  -19.7230
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26    8  11 1
            27    9  13 2
            28   12  15 2
            29   18  21 1
///
ENTRY       C05316                      Compound
NAME        Dihydromacarpine;
            13,14-Dihydro-5,7-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-
            dioxolo[4,5-i]phenanthridine
FORMULA     C22H19NO6
MASS        393.1212
REMARK
REACTION    R04705 R04768
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.5.3.12        2.1.1.120
DBLINKS     CAS: 77785-12-7
            PubChem: 7698
            ChEBI: 18029
            KNApSAcK: C00024644 C00028198
            3DMET: B01842
            NIKKAJI: J613.285E
ATOM        29
            1   C8y C    15.6523  -13.6772
            2   C8y C    14.9386  -14.0880
            3   C8y C    16.3701  -14.1034
            4   C8x C    15.6663  -12.8556
            5   C8y C    14.9232  -14.9110
            6   C8y C    14.2222  -13.6632
            7   C8y C    17.0838  -13.6996
            8   N1y N    16.3631  -14.9320
            9   C8y C    16.3855  -12.4518
            10  C1x C    15.6411  -15.3373
            11  C8x C    13.5015  -14.0810
            12  O2a O    14.2277  -12.8402
            13  C8y C    17.0978  -12.8725
            14  C8x C    17.7877  -14.1188
            15  C1a C    17.0809  -15.3443
            16  C1a C    13.5099  -12.4265
            17  C8x C    17.8101  -12.4743
            18  C8y C    18.5055  -13.7094
            19  C8y C    18.5195  -12.8864
            20  O2x O    19.2809  -13.9787
            21  O2x O    19.3033  -12.6509
            22  C1x C    19.7772  -13.3211
            23  C8y C    14.2072  -15.3323
            24  C8y C    13.4945  -14.9096
            25  O2x O    12.8722  -15.4568
            26  C1x C    13.2004  -16.2176
            27  O2x O    14.0254  -16.1407
            28  O2a O    16.3946  -11.6269
            29  C1a C    15.6847  -11.2066
BOND        34
            1     3   8 1
            2     4   9 2
            3     5  23 1
            4     5  10 1
            5     6  11 2
            6     6  12 1
            7     7  13 2
            8     7  14 1
            9     8  15 1
            10   12  16 1
            11   13  17 1
            12   14  18 2
            13   17  19 2
            14   18  20 1
            15   19  21 1
            16   20  22 1
            17    8  10 1
            18    9  13 1
            19   11  24 1
            20   18  19 1
            21   21  22 1
            22    1   2 1
            23    1   3 2
            24    1   4 1
            25    2   5 2
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  23 1
            31    2   6 1
            32    9  28 1
            33    3   7 1
            34   28  29 1
///
ENTRY       C05317                      Compound
NAME        Nororientaline
FORMULA     C18H21NO4
MASS        315.1471
REACTION    R04714
ENZYME      2.1.1.121
DBLINKS     PubChem: 7699
            ChEBI: 17048
            NIKKAJI: J2.755.463F
ATOM        23
            1   C8y C    -0.7793   -0.5862
            2   C8y C    -0.7828   -1.4172
            3   C1y C    -0.0586   -0.1759
            4   C8x C    -1.4966   -0.1759
            5   C8x C    -1.4966   -1.8310
            6   C1x C    -0.0655   -1.8345
            7   C1b C    -0.0552    0.6517
            8   N1x N     0.6586   -0.5931
            9   C8y C    -2.2172   -0.5862
            10  C8y C    -2.2172   -1.4172
            11  C1x C     0.6552   -1.4207
            12  C8y C     0.6621    1.0621
            13  O1a O    -2.9310   -0.1724
            14  O2a O    -2.9310   -1.8276
            15  C8x C     1.3724    0.6448
            16  C8x C     0.6621    1.8862
            17  C1a C    -3.6517   -1.4138
            18  C8y C     2.0862    1.0552
            19  C8x C     1.3793    2.2966
            20  C8y C     2.0897    1.8793
            21  O2a O     2.8000    0.6379
            22  O1a O     2.8069    2.2897
            23  C1a C     3.5103    1.0552
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    8  11 1
            24    9  10 2
            25   19  20 1
///
ENTRY       C05318                      Compound
NAME        cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine
FORMULA     C18H20N
MASS        250.1596
REACTION    R04716
ENZYME      2.1.1.122
DBLINKS     PubChem: 7700
            ChEBI: 50537
            NIKKAJI: J2.755.471G
ATOM        19
            1   C1y C    28.8177  -20.9393
            2   C8y C    27.6024  -21.6402
            3   N2y N    30.0385  -21.6286 #+
            4   C1x C    28.8060  -19.5371
            5   C8y C    27.6141  -23.0482
            6   C8x C    26.3874  -20.9332
            7   C1x C    31.2478  -20.9101
            8   C1x C    30.0503  -23.0308
            9   C8y C    30.0153  -18.8243
            10  C8x C    26.3874  -23.7609
            11  C1x C    28.8351  -23.7435
            12  C8x C    25.1663  -21.6343
            13  C8y C    31.2305  -19.5079
            14  C8x C    29.9977  -17.4339
            15  C8x C    25.1663  -23.0541
            16  C8x C    32.3578  -18.8009
            17  C8x C    31.1954  -16.7211
            18  C8x C    32.4105  -17.3988
            19  C1a C    31.7410  -22.8186
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   14  17 2
            17   16  18 2
            18    8  11 1
            19    9  13 2
            20   12  15 2
            21   17  18 1
            22    3  19 1 #Up
///
ENTRY       C05319                      Compound
NAME        [Cytochrome c] S-methylmethionine;
            [Cytochrome c] S-methyl-L-methionine
FORMULA     C7H13N2O2SR2
REACTION    R04717
ENZYME      2.1.1.123       2.1.1.124
DBLINKS     PubChem: 7701
ATOM        14
            1   C1c C    22.1207  -15.0890
            2   C5a C    20.9097  -14.3870
            3   N1b N    23.3316  -14.3870
            4   C1b C    22.1207  -16.4872
            5   N1b N    19.6930  -15.0890
            6   O5a O    20.9097  -12.9890
            7   C5a C    24.5425  -15.0890
            8   C1b C    20.9097  -17.1892
            9   R   R    18.4821  -14.3870
            10  O5a O    24.5425  -16.4872
            11  R   R    25.7533  -14.3870
            12  S0  S    20.9097  -18.5873 #+
            13  C1a C    19.6930  -19.2893
            14  C1a C    22.1221  -19.2873
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   12  14 1
///
ENTRY       C05320                      Compound
NAME        Histone N(omega)-methyl-L-arginine;
            Histone-N(omega)-methylarginine
FORMULA     C8H15N5O2R2
REACTION    R04718
ENZYME      2.1.1.125
DBLINKS     PubChem: 7702
ATOM        17
            1   C1c C    19.7124  -16.8699
            2   C1b C    20.9231  -17.5718
            3   C5a C    18.5017  -17.5718
            4   N1b N    19.7124  -15.4721
            5   C1b C    22.1336  -16.8699
            6   N1b N    17.2851  -16.8699
            7   O5a O    18.5017  -18.9695
            8   C5a C    18.5017  -14.7702
            9   C1b C    23.3444  -17.5718
            10  R   R    16.0744  -17.5718
            11  O5a O    17.2851  -15.4721
            12  R   R    18.5017  -13.3723
            13  N1b N    24.5610  -16.8699
            14  C2c C    25.7717  -17.5718
            15  N1b N    26.9824  -16.8699
            16  N2a N    25.7717  -18.9695
            17  C1a C    28.1932  -17.5718
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
///
ENTRY       C05321                      Compound
NAME        [Myeline basic protein] N(omega)-methyl-L-arginine;
            [Myelin basic protein]-N(omega)-methylarginine
FORMULA     C8H15N5O2R2
REACTION    R04719
ENZYME      2.1.1.126
DBLINKS     PubChem: 7703
ATOM        17
            1   C1c C    19.7124  -16.8699
            2   C1b C    20.9231  -17.5718
            3   C5a C    18.5017  -17.5718
            4   N1b N    19.7124  -15.4721
            5   C1b C    22.1336  -16.8699
            6   N1b N    17.2851  -16.8699
            7   O5a O    18.5017  -18.9695
            8   C5a C    18.5017  -14.7702
            9   C1b C    23.3444  -17.5718
            10  R   R    16.0744  -17.5718
            11  O5a O    17.2851  -15.4721
            12  R   R    18.5017  -13.3723
            13  N1b N    24.5610  -16.8699
            14  C2c C    25.7717  -17.5718
            15  N1b N    26.9824  -16.8699
            16  N2a N    25.7717  -18.9695
            17  C1a C    28.1932  -17.5718
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
///
ENTRY       C05322                      Compound
NAME        7-O-Acetylsalutaridinol;
            Salutaridinol acetate
FORMULA     C21H25NO5
MASS        371.1733
REMARK
REACTION    R04723 R04769
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.3.1.150
DBLINKS     PubChem: 7704
            ChEBI: 16184
            3DMET: B01843
            NIKKAJI: J727.867E
ATOM        27
            1   C1z C     0.0379    0.1138
            2   C8y C     0.0310    0.9172
            3   C2y C     0.7241   -0.2931
            4   C2x C    -0.6690   -0.2828
            5   C1x C     0.7241    0.5241
            6   C8y C     0.7310    1.3172
            7   C8y C    -0.6690    1.3172
            8   C1y C     1.4241    0.1069
            9   C2x C     0.7241   -1.0966
            10  C2y C    -0.6690   -1.0862
            11  C1x C     2.1172    0.5103
            12  C1x C     1.4310    0.9138
            13  C8x C     0.7310    2.1276
            14  C8y C    -0.6690    2.1276
            15  O1a O    -1.3621    0.9138
            16  N1y N     2.1241   -0.3000
            17  C1y C     0.0241   -1.4931
            18  O2a O    -1.3862   -1.4966
            19  C8x C     0.0379    2.5310
            20  O2a O    -1.3690    2.5310
            21  C1a C     2.9035   -0.0862
            22  O7a O     0.0138   -2.3069
            23  C1a C    -2.1000   -1.0793
            24  C1a C    -2.0690    2.1276
            25  C7a C    -0.7034   -2.7138
            26  C1a C    -1.4138   -2.2966
            27  O6a O    -0.7103   -3.5379
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   10  18 1
            18   13  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 1 #Down
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   25  26 1
            26   25  27 2
            27    8  12 1
            28   10  17 1
            29   11  16 1
            30   14  19 2
///
ENTRY       C05324                      Compound
NAME        Nicotianamine
FORMULA     C12H21N3O6
MASS        303.143
REACTION    R00075 R07277
ENZYME      2.5.1.43        2.6.1.80
DBLINKS     CAS: 34441-14-0
            PubChem: 7705
            ChEBI: 17721
            KNApSAcK: C00016287
            NIKKAJI: J18.352K
ATOM        21
            1   N1y N    19.9531  -22.2670
            2   C1b C    21.1703  -21.5642
            3   C1b C    22.3876  -22.2670
            4   C1c C    23.6048  -21.5642
            5   C6a C    24.8220  -22.2670
            6   N1b N    23.6048  -20.1586
            7   O6a O    26.0244  -21.5727
            8   O6a O    24.8221  -23.6724
            9   C1b C    24.8241  -19.4546
            10  C1b C    26.0254  -20.1484
            11  C1c C    27.2169  -19.4605
            12  C6a C    28.4131  -20.1514
            13  O6a O    29.6072  -19.4620
            14  O6a O    28.4131  -21.5639
            15  N1a N    27.2171  -18.0505
            16  C1y C    18.5475  -22.2670
            17  C1x C    19.9531  -23.6725
            18  C1x C    18.5475  -23.6725
            19  C6a C    17.5537  -21.2731
            20  O6a O    16.2028  -21.6351
            21  O6a O    17.9156  -19.9223
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1 #Down
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   11  15 1 #Down
            15    1  16 1
            16    1  17 1
            17   16  18 1
            18   18  17 1
            19   16  19 1 #Up
            20   19  20 1
            21   19  21 2
///
ENTRY       C05325                      Compound
NAME        Purine mononucleotide
FORMULA     C10H13N4O7P
MASS        332.0522
COMMENT     generic compound in reaction hierarchy
REACTION    R03699
ENZYME      2.7.1.143
DBLINKS     PubChem: 7706
            PDB-CCD: P5P PR5
            NIKKAJI: J1.151.317D
ATOM        22
            1   N4y N    27.8600  -17.5000
            2   C1y C    26.3900  -18.2000
            3   C8y C    29.1200  -17.1500
            4   C8x C    27.0900  -16.4500
            5   O2x O    25.2700  -17.4300
            6   C1y C    25.9700  -19.4600
            7   C8y C    29.1200  -15.7500
            8   N5x N    30.3100  -17.7800
            9   N5x N    27.8600  -15.3300
            10  C1y C    24.2200  -18.2000
            11  C1y C    24.6400  -19.4600
            12  O1a O    26.8100  -20.5800
            13  C8x C    30.3100  -15.1200
            14  C8x C    31.4300  -17.1500
            15  C1b C    22.9600  -17.7800
            16  O1a O    23.8700  -20.5800
            17  N5x N    31.4300  -15.7500
            18  O2b O    22.6800  -16.5200
            19  P1b P    21.2800  -16.5200
            20  O1c O    21.2800  -17.9200
            21  O1c O    21.2800  -15.1200
            22  O1c O    19.8800  -16.5200
BOND        24
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   15  18 1
            18    7   9 1
            19   10  11 1
            20   14  17 1
            21   18  19 1
            22   19  20 1
            23   19  21 2
            24   19  22 1
///
ENTRY       C05326                      Compound
NAME        Uridylyl-[protein-PII];
            Uridylylated nitrogen regulatory protein P-II;
            P-II-UMP
FORMULA     C19H21N4O11PR2
REACTION    R04733
ENZYME      2.7.7.59
DBLINKS     PubChem: 7707
ATOM        37
            1   C1y C    38.5700  -22.8900
            2   N4y N    40.0400  -22.2600
            3   O2x O    37.4500  -22.0500
            4   C1y C    38.1500  -24.2200
            5   C8y C    41.2300  -22.9600
            6   C8x C    40.0400  -20.8600
            7   C1y C    36.3300  -22.8900
            8   C1y C    36.7500  -24.2200
            9   O1a O    38.9900  -25.3400
            10  N4x N    42.4900  -22.2600
            11  O5x O    41.3000  -24.3600
            12  C8x C    41.2300  -20.1600
            13  C1b C    35.0000  -22.4700
            14  O1a O    35.9100  -25.3400
            15  C8y C    42.4200  -20.8600
            16  O2b O    34.0200  -23.4500
            17  O5x O    43.6100  -20.1600
            18  P1b P    32.6200  -23.4500
            19  O1c O    32.6200  -24.8500
            20  O2b O    31.2200  -23.4500
            21  O1c O    32.6200  -22.0500
            22  C1c C    25.2700  -25.4800
            23  C1b C    26.4600  -26.1800
            24  C5a C    24.0800  -26.1800
            25  N1b N    25.2700  -24.1500
            26  C8y C    27.6500  -25.5500
            27  N1b N    22.3300  -25.6200
            28  O5a O    24.0800  -27.5800
            29  C5a C    24.0800  -23.4500
            30  C8x C    27.6500  -24.1500
            31  C8x C    28.8400  -26.2500
            32  R   R    21.1400  -26.3200
            33  O5a O    22.8900  -24.1500
            34  R   R    24.0800  -22.0500
            35  C8x C    28.8400  -23.4500
            36  C8x C    30.0300  -25.5500
            37  C8y C    30.0300  -24.1500
BOND        39
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    7   8 1
            22   12  15 1
            23   22  23 1
            24   22  24 1
            25   22  25 1 #Up
            26   23  26 1
            27   24  27 1
            28   24  28 2
            29   25  29 1
            30   26  30 1
            31   26  31 2
            32   27  32 1
            33   29  33 2
            34   29  34 1
            35   30  35 2
            36   31  36 1
            37   35  37 1
            38   37  20 1
            39   36  37 2
///
ENTRY       C05328                      Compound
NAME        D-2-Amino-hexano-6-lactam
FORMULA     C6H12N2O
MASS        128.095
REACTION    R04736
ENZYME      5.1.1.15
DBLINKS     PubChem: 7708
            ChEBI: 29090
            NIKKAJI: J207.956I
ATOM        9
            1   C1y C     0.5793   -0.2966
            2   C5x C     0.4000    0.5069
            3   C1x C     0.0586   -0.9345
            4   N1a N     1.3828   -0.4897
            5   N1x N    -0.3414    0.8724
            6   O5x O     1.0517    1.0172
            7   C1x C    -0.7690   -0.9276
            8   C1x C    -1.0862    0.5276
            9   C1x C    -1.2759   -0.2759
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     8   9 1
///
ENTRY       C05329                      Compound
NAME        (2R)-2-Methylacyl-CoA
FORMULA     C24H39N7O17P3SR
REACTION    R04729
ENZYME      5.1.99.4
DBLINKS     PubChem: 7709
            ChEBI: 15450
ATOM        53
            1   N4y N     6.7630   -8.3713
            2   C1y C     6.4540   -9.6760
            3   C8y C     5.4446   -8.3713
            4   C8x C     6.7630   -7.6097
            5   C1y C     6.2208  -10.3859
            6   O2x O     5.8276   -9.2310
            7   C8y C     5.4446   -7.6097
            8   N5x N     4.7872   -8.7578
            9   N5x N     6.1056   -7.2268
            10  C1y C     5.4515  -10.3859
            11  O1a O     6.6623  -10.9909
            12  C1y C     5.2191   -9.6656
            13  C8y C     4.7872   -7.2379
            14  C8x C     4.1366   -8.3713
            15  O2b O     5.0728  -10.9212
            16  C1b C     4.5126   -9.4462
            17  N5x N     4.1366   -7.6097
            18  N1a N     4.7872   -6.4890
            19  P1b P     4.2725  -10.9143
            20  O2b O     3.4902   -9.9333
            21  O1c O     3.5350  -10.9350
            22  O1c O     4.2097  -10.1037
            23  O1c O     4.2656  -11.6725
            24  P1b P     2.2829   -9.9436
            25  O2c O     2.2829  -11.5373
            26  O1c O     2.2898   -9.1855
            27  O1c O     1.5316   -9.9333
            28  P1b P     2.2863  -13.0709
            29  O2b O     3.0728  -13.0537
            30  O1c O     2.2760  -13.9582
            31  O1c O     1.5350  -13.0571
            32  C1b C     3.7192  -12.6743
            33  C1d C     4.3698  -13.0571
            34  C1c C     5.3440  -12.6432
            35  C1a C     4.3802  -13.7284
            36  C1a C     4.3802  -12.3438
            37  C5a C     5.9980  -13.0261
            38  O1a O     5.3440  -11.8954
            39  N1b N     6.6450  -12.6432
            40  O5a O     5.9980  -13.7739
            41  C1b C     7.2991  -13.0261
            42  C1b C     7.9462  -12.6432
            43  C5a C     8.6002  -13.0261
            44  N1b N     9.2543  -12.6432
            45  O5a O     8.6002  -13.7739
            46  C1b C     9.8972  -13.0226
            47  C1b C    10.5513  -12.6432
            48  S2a S    11.1984  -13.0261
            49  C5a C    11.8489  -12.6398
            50  C1c C    12.5030  -13.0192
            51  O5a O    11.8489  -11.8919
            52  R   R    13.1572  -12.6402
            53  C1a C    12.5028  -13.7736
BOND        55
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 2
            6     3   8 1
            7     4   9 2
            8     5  10 1
            9     5  11 1 #Down
            10    6  12 1
            11    7  13 1
            12    8  14 2
            13   10  15 1 #Down
            14   12  16 1 #Up
            15   13  17 2
            16   13  18 1
            17   15  19 1
            18   16  20 1
            19   19  21 1
            20   19  22 1
            21   19  23 2
            22   20  24 1
            23   24  25 1
            24   24  26 1
            25   24  27 2
            26   25  28 1
            27   28  29 1
            28   28  30 1
            29   28  31 2
            30   29  32 1
            31   32  33 1
            32   33  34 1
            33   33  35 1
            34   33  36 1
            35   34  37 1
            36   34  38 1
            37   37  39 1
            38   37  40 2
            39   39  41 1
            40   41  42 1
            41   42  43 1
            42   43  44 1
            43   43  45 2
            44   44  46 1
            45   46  47 1
            46   47  48 1
            47   48  49 1
            48   49  50 1
            49   49  51 2
            50    7   9 1
            51   10  12 1
            52   14  17 1
            53   50  52 1
            54    2   1 1 #Up
            55   50  53 1 #Up
///
ENTRY       C05330                      Compound
NAME        Homocysteine;
            2-Amino-4-mercaptobutyric acid
FORMULA     C4H9NO2S
MASS        135.0354
REACTION    R01110
ENZYME      1.8.4.1
DBLINKS     PubChem: 7710
            ChEBI: 17230
            NIKKAJI: J1.203C
ATOM        8
            1   C1c C    30.3092  -21.9702
            2   C1b C    31.8670  -21.5869
            3   C6a C    29.3416  -21.0090
            4   N1a N    29.6307  -23.1637
            5   C1b C    32.8156  -22.5670
            6   O6a O    28.0286  -21.3733
            7   O6a O    29.6998  -19.6896
            8   S1a S    34.1412  -22.2404
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
///
ENTRY       C05332                      Compound
NAME        Phenethylamine;
            2-Phenylethylamine;
            beta-Phenylethylamine;
            Phenylethylamine
FORMULA     C8H11N
MASS        121.0891
REACTION    R00699 R02612 R02613 R07301
PATHWAY     ko00360  Phenylalanine metabolism
ENZYME      1.4.3.4         1.4.3.21        1.4.99.4        3.5.1.85
            4.1.1.28        4.1.1.53
DBLINKS     CAS: 64-04-0
            PubChem: 7711
            ChEBI: 18397
            KNApSAcK: C00001426
            PDB-CCD: PEA
            3DMET: B00766
            NIKKAJI: J4.833J
ATOM        9
            1   C8y C     0.0172   -0.1517
            2   C8x C    -0.6414   -0.5345
            3   C8x C     0.0172    0.6069
            4   C1b C     0.6690   -0.5276
            5   C8x C    -1.2897   -0.1517
            6   C8x C    -0.6414    0.9793
            7   C1b C     1.3172   -0.1483
            8   C8x C    -1.2897    0.6069
            9   N1a N     1.8448   -0.6759
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     6   8 2
///
ENTRY       C05334                      Compound
NAME        4'-Methoxy-5,7-dihydroxyflavonone;
            Isosakuranetin;
            4'-Methylnaringenin
FORMULA     C16H14O5
MASS        286.0841
REMARK
DBLINKS     CAS: 480-43-3
            PubChem: 7712
            KNApSAcK: C00000973
            3DMET: B01844
            NIKKAJI: J12.391I
ATOM        21
            1   C8y C    10.9818  -11.5913
            2   C8y C    10.9852  -10.7602
            3   C5x C    11.6990  -12.0051
            4   C8y C    10.2680  -12.0051
            5   O2x O    11.7059  -10.3499
            6   C8x C    10.2680  -10.3464
            7   C1x C    12.4163  -11.5982
            8   O5x O    11.6956  -12.8361
            9   C8x C     9.5473  -11.5913
            10  O1a O    10.2714  -12.8327
            11  C1y C    12.4197  -10.7671
            12  C8y C     9.5473  -10.7602
            13  C8y C    13.1404  -10.3533
            14  O1a O     8.8301  -10.3464
            15  C8x C    13.8542  -10.7775
            16  C8x C    13.1404   -9.5257
            17  C8x C    14.5749  -10.3637
            18  C8x C    13.8611   -9.1189
            19  C8y C    14.5783   -9.5326
            20  O2a O    15.2990   -9.1223
            21  C1a C    16.0109   -9.5391
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   11  13 1 #Down
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  11 1
            21    9  12 2
            22   18  19 1
            23   20  21 1
///
ENTRY       C05335                      Compound
NAME        L-Selenomethionine
FORMULA     C5H11NO2Se
MASS        196.9955
REACTION    R04770 R04771 R04772 R04773 R04774 R04775
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      2.1.1.12        2.5.1.6         4.4.1.11        6.1.1.10
DBLINKS     CAS: 3211-76-5
            PubChem: 7713
            ChEBI: 27585
            PDB-CCD: MSE
            3DMET: B05009
            NIKKAJI: J13.127J
ATOM        9
            1   O6a O    27.5100  -25.3400
            2   C6a C    28.6300  -24.7100
            3   C1c C    29.8200  -25.3400
            4   C1b C    30.9400  -24.7100
            5   C1b C    32.0600  -25.3400
            6   O6a O    28.6300  -23.3800
            7   N1a N    29.8200  -26.6700
            8   Z   Se   33.2500  -24.6400
            9   C1a C    35.0700  -25.3400
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     3   7 1 #Down
            7     5   8 1
            8     8   9 1
///
ENTRY       C05336                      Compound
NAME        Selenomethionyl-tRNA(Met)
FORMULA     C20H30N6O11PSeR(C5H8O6PR)n
REACTION    R00172 R04773
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      6.1.1.10
DBLINKS     PubChem: 7714
            ChEBI: 9100
ATOM        53
            1   C1c C     6.0414  -28.3407
            2   C7a C     5.3655  -27.8993
            3   C1b C     6.7655  -27.9372
            4   N1a N     6.0655  -29.1717
            5   O6a O     4.6414  -28.3027
            6   C1b C     7.4793  -28.3613
            7   Z   Se    8.2035  -27.9579
            8   C1a C     8.9104  -28.3820
            9   O7a O     5.3625  -27.0708
            10  N4y N     5.8914  -25.4342
            11  C8y C     6.5259  -25.8722
            12  C8x C     6.1776  -24.6066
            13  C8y C     7.2569  -25.3342
            14  N5x N     6.6052  -26.7135
            15  N5x N     7.0363  -24.6101
            16  C8y C     8.0018  -25.6618
            17  C8x C     7.3914  -27.0618
            18  N5x N     8.0983  -26.5446
            19  N1a N     8.6569  -25.1722
            20  C1y C     1.3569  -23.0204
            21  C1y C     1.1052  -22.2617
            22  C1y C     2.1672  -23.0204
            23  O2b O     0.7879  -24.0583
            24  O2x O     1.7466  -21.7928
            25  C1b C     0.7190  -21.4514
            26  C1y C     2.4017  -22.2721
            27  O1a O     2.6431  -23.6617
            28  P1b P     0.7879  -24.8617
            29  O2b O    -0.0776  -21.4514
            30  R   R     3.1672  -22.0307
            31  O2b O     2.3845  -24.8686
            32  O1c O     0.7879  -25.6549
            33  O1c O    -0.0052  -24.8617
            34  P1b P    -1.4052  -21.4514
            35  C1b C     3.2810  -24.8686
            36  O2b O    -1.4052  -20.6549
            37  O1c O    -1.4052  -22.2514
            38  O1c O    -2.2017  -21.4514
            39  C1y C     3.8259  -25.6686
            40  C1y C    -1.4052  -19.8583
            41  C1y C     4.0741  -26.4273
            42  O2x O     4.4672  -25.2031
            43  C1y C    -1.6534  -19.0962
            44  C1y C    -0.5914  -19.8583
            45  C1y C     4.8914  -26.4273
            46  O1a O     3.6301  -27.1227
            47  C1y C     5.1190  -25.6790
            48  O2x O    -1.0121  -18.6359
            49  C1b C    -2.0328  -18.3359
            50  C1y C    -0.3569  -19.1066
            51  O1a O    -0.1155  -20.4997
            52  O1a O    -2.8259  -18.3359
            53  R   R     0.4086  -18.8686
BOND        57
            1    13  16 1
            2    14  17 2
            3    16  18 2
            4    16  19 1
            5    13  15 1
            6    17  18 1
            7     1   3 1
            8     1   4 1 #Down
            9     2   5 2
            10    2   9 1
            11    3   6 1
            12    6   7 1
            13    7   8 1
            14    1   2 1
            15   10  11 1
            16   10  12 1
            17   11  13 2
            18   11  14 1
            19   12  15 2
            20   20  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   25  29 1
            29   26  30 1 #Up
            30   28  31 1
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   31  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 2
            38   39  35 1 #Up
            39   40  36 1 #Down
            40   39  41 1
            41   39  42 1
            42   40  43 1
            43   40  44 1
            44   41  45 1
            45   41  46 1 #Down
            46   42  47 1
            47   43  48 1
            48   43  49 1 #Up
            49   44  50 1
            50   44  51 1 #Down
            51   45   9 1 #Down
            52   47  10 1 #Up
            53   49  52 1
            54   50  53 1 #Up
            55   24  26 1
            56   45  47 1
            57   48  50 1
BRACKET     1    -0.7500  -21.8900   -0.7500  -21.0100
            1     1.5500  -24.3800    1.5500  -25.2700
            1  n
  ORIGINAL  1   20  21  22  23  24  25  26  27  28  29  30  32  33
  REPEAT    1
///
ENTRY       C05337                      Compound
NAME        Chenodeoxycholoyl-CoA;
            3alpha,7alpha-Dihydroxy-5beta-cholanoyl-CoA
FORMULA     C45H74N7O19P3S
MASS        1141.3973
REACTION    R03974 R04546 R04811 R08743 R08744 R08745
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko00121  Secondary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.1.65        2.3.1.176       3.1.2.27        6.2.1.7
DBLINKS     PubChem: 7715
            ChEBI: 28701
            3DMET: B05010
            NIKKAJI: J1.665.314D
ATOM        75
            1   C1y C    27.6124  -27.5457
            2   C1y C    28.6017  -28.1522
            3   C1z C    27.5503  -26.2844
            4   C1x C    25.3268  -27.5701
            5   C1y C    29.7419  -27.5619
            6   C1y C    28.6261  -29.4542
            7   C1y C    26.4426  -25.6294
            8   C1x C    28.6422  -25.6455
            9   C1a C    27.5503  -24.9500
            10  C1x C    25.3348  -26.2682
            11  C1z C    30.8416  -28.2007
            12  C1x C    29.7501  -26.2844
            13  C1x C    29.7257  -30.1092
            14  O1a O    27.4697  -30.1092
            15  C1c C    26.4741  -24.3031
            16  C1y C    30.8801  -29.4703
            17  C1x C    31.9495  -27.5701
            18  C1a C    30.8416  -26.8746
            19  C1b C    25.2639  -23.6401
            20  C1x C    31.9333  -30.1253
            21  C1x C    33.0573  -28.2089
            22  C1b C    24.1076  -24.2951
            23  C1y C    33.0494  -29.4783
            24  C5a C    22.9674  -23.6239
            25  O1a O    34.1894  -30.1495
            26  S2a S    21.8190  -24.2868
            27  O5a O    22.9512  -22.3866
            28  C1b C    20.6788  -23.6239
            29  C1b C    19.5305  -24.2868
            30  N1b N    18.3824  -23.6239
            31  C5a C    17.2340  -24.2868
            32  C1b C    16.0938  -23.6239
            33  O5a O    17.2340  -25.6050
            34  C1b C    14.9456  -24.2868
            35  N1b N    13.7972  -23.6239
            36  C5a C    12.6492  -24.2868
            37  C1c C    11.5087  -23.6239
            38  O5a O    12.6571  -25.6132
            39  C1d C    10.3606  -24.2868
            40  O1a O    11.5087  -22.2977
            41  C1b C     9.2122  -23.6239
            42  C1a C    10.3444  -25.4596
            43  C1a C    10.3829  -22.9204
            44  O2b O     8.0720  -24.2868
            45  P1b P     6.6974  -24.2645
            46  O2c O     6.6893  -21.6104
            47  O1c O     6.6732  -25.8334
            48  O1c O     5.3633  -24.2401
            49  P1b P     6.6893  -18.8125
            50  O2b O     8.7999  -18.7881
            51  O1c O     6.6974  -17.4702
            52  O1c O     5.3550  -18.7881
            53  C1b C    10.6113  -17.9310
            54  C1y C    11.8485  -18.3191
            55  C1y C    12.2690  -19.5808
            56  O2x O    12.9240  -17.5509
            57  C1y C    13.6193  -19.5808
            58  O2b O    11.5896  -20.5348
            59  C1y C    14.0238  -18.3435
            60  O1a O    14.3957  -20.6562
            61  P1b P    10.1826  -20.5268
            62  N4y N    14.5655  -16.0388
            63  O1c O    10.1245  -19.2653
            64  O1c O     8.8888  -20.5591
            65  O1c O    10.1746  -21.8529
            66  C8y C    12.2528  -16.0388
            67  C8x C    14.5735  -14.7044
            68  C8y C    12.2528  -14.7044
            69  N5x N    11.0964  -16.7182
            70  N5x N    13.4171  -14.0253
            71  C8y C    11.0964  -14.0415
            72  C8x C     9.9481  -16.0388
            73  N5x N     9.9481  -14.7044
            74  N1a N    11.0882  -12.7154
            75  C1a C    27.6819  -23.6067
BOND        81
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   24  27 2
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   32  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  38 2
            38   37  39 1
            39   37  40 1
            40   39  41 1
            41   39  42 1
            42   39  43 1
            43   41  44 1
            44   44  45 1
            45   45  46 1
            46   45  47 1
            47   45  48 2
            48   46  49 1
            49   49  50 1
            50   49  51 1
            51   49  52 2
            52   50  53 1
            53   54  53 1 #Up
            54   54  55 1
            55   54  56 1
            56   55  57 1
            57   55  58 1 #Down
            58   56  59 1
            59   57  60 1 #Down
            60   58  61 1
            61   59  62 1 #Up
            62   61  63 1
            63   61  64 1
            64   61  65 2
            65   62  66 1
            66   62  67 1
            67   66  68 2
            68   66  69 1
            69   67  70 2
            70   68  71 1
            71   69  72 2
            72   71  73 2
            73   71  74 1
            74    7  10 1
            75    8  12 1
            76   13  16 1
            77   21  23 1
            78   57  59 1
            79   68  70 1
            80   72  73 1
            81   15  75 1 #Up
///
ENTRY       C05338                      Compound
NAME        4-Hydroxyphenylacetyl-CoA
FORMULA     C29H42N7O18P3S
MASS        901.152
REACTION    R02699 R04776 R04777
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      2.3.1.14        2.3.1.-         6.2.1.-
DBLINKS     PubChem: 7716
            ChEBI: 28773
            3DMET: B05011
            NIKKAJI: J2.755.553E
ATOM        58
            1   N4y N     0.1586    2.6034
            2   C1y C    -0.1310    1.3966
            3   C8y C    -1.0586    2.6034
            4   C8x C     0.1586    3.3103
            5   C1y C    -0.3414    0.7414
            6   O2x O    -0.7069    1.8103
            7   C8y C    -1.0586    3.3103
            8   N5x N    -1.6690    2.2483
            9   N5x N    -0.4483    3.6621
            10  C1y C    -1.0517    0.7414
            11  O1a O     0.0690    0.1793
            12  C1y C    -1.2724    1.4069
            13  C8y C    -1.6690    3.6552
            14  C8x C    -2.2724    2.6034
            15  O2b O    -1.4069    0.2414
            16  C1b C    -1.9241    1.6103
            17  N5x N    -2.2724    3.3103
            18  N1a N    -1.6724    4.3517
            19  P1b P    -2.1483    0.2483
            20  O2b O    -2.8759    1.1621
            21  O1c O    -2.0966    0.9103
            22  O1c O    -2.8310    0.2310
            23  O1c O    -2.1552   -0.4517
            24  P1b P    -3.9862    1.1483
            25  O2c O    -3.9862   -0.3241
            26  O1c O    -3.9828    1.8517
            27  O1c O    -4.6862    1.1448
            28  P1b P    -3.9828   -1.7448
            29  O2b O    -3.2586   -1.7310
            30  O1c O    -3.9966   -2.5690
            31  O1c O    -4.6828   -1.7310
            32  C1b C    -2.6586   -1.3828
            33  C1d C    -2.0552   -1.7310
            34  C1c C    -1.4517   -1.3828
            35  C1a C    -2.0621   -2.3517
            36  C1a C    -2.0690   -1.0103
            37  C5a C    -0.8483   -1.7310
            38  O1a O    -1.4517   -0.6862
            39  N1b N    -0.2483   -1.3828
            40  O5a O    -0.8483   -2.4276
            41  C1b C     0.3552   -1.7310
            42  C1b C     0.9586   -1.3828
            43  C5a C     1.5621   -1.7310
            44  N1b N     2.1655   -1.3828
            45  O5a O     1.5621   -2.4276
            46  C1b C     2.7655   -1.7310
            47  C1b C     3.3690   -1.3828
            48  S2a S     3.9724   -1.7310
            49  C5a C     4.5759   -1.3828
            50  C1b C     5.1793   -1.7310
            51  O5a O     4.5759   -0.6862
            52  C8y C     5.7828   -1.3828
            53  C8x C     6.3862   -1.7310
            54  C8x C     5.7828   -0.6897
            55  C8x C     6.9897   -1.3862
            56  C8x C     6.3828   -0.3379
            57  C8y C     6.9862   -0.6862
            58  O1a O     7.5897   -0.3345
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 2
            55   54  56 1
            56   55  57 1
            57   57  58 1
            58    7   9 1
            59   10  12 1
            60   14  17 1
            61   56  57 2
///
ENTRY       C05339                      Compound
NAME        Phosphinate;
            Phosphinic acid;
            Hypophosphorous acid;
            Hyopophosphite
FORMULA     H3PO2
MASS        65.9871
REMARK      Same as: D02334
ENZYME      6.3.2.3 (I)     6.3.2.4 (I)
DBLINKS     CAS: 6303-21-5
            PubChem: 7717
            ChEBI: 29031
            NIKKAJI: J95.183H
ATOM        3
            1   P1a P    25.9000  -17.9900
            2   O3b O    25.9000  -16.5900
            3   O1c O    27.3000  -17.9900
BOND        2
            1     1   2 2
            2     1   3 1
///
ENTRY       C05340                      Compound
NAME        beta-Alanyl-L-arginine
FORMULA     C9H19N5O3
MASS        245.1488
REACTION    R00912 R03935
PATHWAY     ko00410  beta-Alanine metabolism
ENZYME      3.4.13.4        6.3.2.11
DBLINKS     PubChem: 7718
            ChEBI: 28712
            3DMET: B00767
            NIKKAJI: J2.755.554C
ATOM        17
            1   C1c C    -0.5276    0.0483
            2   N1b N    -1.5276   -0.9621
            3   C1b C     0.4724   -0.9552
            4   C6a C    -0.5379    1.4690
            5   C5a C    -2.5276    0.0448
            6   C1b C     1.4655    0.0517
            7   O6a O    -1.5414    2.4724
            8   O6a O     0.6931    2.1862
            9   C1b C    -3.5276   -0.9655
            10  O5a O    -2.5345    1.4655
            11  C1b C     2.4724   -0.9483
            12  C1b C    -4.5276    0.0345
            13  N1b N     3.4655    0.0552
            14  N1a N    -5.7138   -0.7517
            15  C2c C     4.4724   -0.9448
            16  N1a N     5.4655    0.0586
            17  N2a N     4.4655   -2.3621
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 2
///
ENTRY       C05341                      Compound
NAME        beta-Alanyl-L-lysine
FORMULA     C9H19N3O3
MASS        217.1426
REACTION    R00910 R00911
PATHWAY     ko00410  beta-Alanine metabolism
ENZYME      3.4.13.4        6.3.2.11
DBLINKS     PubChem: 7719
            ChEBI: 27749
            3DMET: B00768
            NIKKAJI: J2.008.870B
ATOM        15
            1   C1c C     0.1103   -0.0897
            2   N1b N    -0.7310   -0.9414
            3   C1b C     0.9552   -0.9345
            4   C6a C     0.1069    1.1103
            5   C5a C    -1.5759   -0.0931
            6   C1b C     1.8000   -0.0862
            7   O6a O    -0.7448    1.9586
            8   O6a O     1.1448    1.7138
            9   C1b C    -2.4172   -0.9448
            10  O5a O    -1.5793    1.1069
            11  C1b C     2.6448   -0.9310
            12  C1b C    -3.2655   -0.0966
            13  C1b C     3.4862   -0.0828
            14  N1a N    -4.2655   -0.7655
            15  N1a N     4.3310   -0.9276
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
///
ENTRY       C05342                      Compound
NAME        Psicofuranin;
            Angustmycin C
FORMULA     C11H15N5O5
MASS        297.1073
ENZYME      6.3.5.2 (I)
DBLINKS     CAS: 1874-54-0
            PubChem: 7720
            KNApSAcK: C00018666
            NIKKAJI: J20.386F
ATOM        21
            1   C1z C     1.1241   -1.1345
            2   N4y N     1.1724    0.7517
            3   O2x O     0.2103   -0.4655
            4   C1y C     0.7759   -2.2138
            5   C1b C     1.6862   -2.1069
            6   C8y C     0.1138    1.1000
            7   C8x C     1.8276    1.6448
            8   C1y C    -0.7034   -1.1345
            9   C1y C    -0.3552   -2.2138
            10  O1a O     1.0621   -3.3034
            11  O1a O     2.6655   -1.5345
            12  C8y C     0.1207    2.2069
            13  N5x N    -0.8414    0.5414
            14  N5x N     1.1828    2.5448
            15  C1b C    -1.5103   -0.3241
            16  O1a O    -0.9310   -3.1931
            17  C8y C    -0.8414    2.7621
            18  C8x C    -1.7966    1.0966
            19  O1a O    -2.3138   -1.1241
            20  N5x N    -1.7966    2.2069
            21  N1a N    -0.8483    3.8966
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 2
            14    8  15 1 #Up
            15    9  16 1 #Down
            16   12  17 1
            17   13  18 2
            18   15  19 1
            19   17  20 2
            20   17  21 1
            21    8   9 1
            22   12  14 1
            23   18  20 1
///
ENTRY       C05343                      Compound
NAME        (R)-4-Hydroxymandelate
FORMULA     C8H8O4
MASS        168.0423
REACTION    R04161
PATHWAY     ko00362  Benzoate degradation via hydroxylation
ENZYME      5.1.2.2
DBLINKS     PubChem: 7721
            ChEBI: 32803
            NIKKAJI: J74.175B
ATOM        12
            1   C1c C    30.0505  -16.2396
            2   C8y C    28.8463  -16.9376
            3   C6a C    31.2612  -16.9313
            4   O1a O    30.0505  -14.8434
            5   C8x C    28.8463  -18.3469
            6   C8x C    27.6230  -16.2396
            7   O6a O    31.2612  -18.3276
            8   O6a O    32.4652  -16.2268
            9   C8x C    27.6230  -19.0577
            10  C8x C    26.4188  -16.9376
            11  C8y C    26.4188  -18.3469
            12  O1a O    25.2083  -19.0386
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     6  10 2
            10    9  11 2
            11   11  12 1
            12   10  11 1
///
ENTRY       C05344                      Compound
NAME        GDP-4-dehydro-6-deoxy-L-mannose;
            GDP-4-oxo-6-deoxy-L-mannose;
            GDP-4-oxo-L-rhamnose
FORMULA     C16H23N5O15P2
MASS        587.0666
DBLINKS     PubChem: 7722
            ChEBI: 27719
            3DMET: B01845
            NIKKAJI: J2.755.627B
ATOM        38
            1   N4y N    29.6285  -14.6738
            2   C8y C    28.3199  -14.2585
            3   C1y C    28.5591  -16.9322
            4   C8x C    30.4400  -13.5727
            5   C8y C    28.3199  -12.8745
            6   N5x N    27.1184  -14.9569
            7   O2x O    27.4455  -16.1395
            8   C1y C    28.1375  -18.2408
            9   N5x N    29.6347  -12.4529
            10  C8y C    27.1184  -12.1887
            11  C8y C    25.9356  -14.2585
            12  C1y C    26.3447  -16.9322
            13  C1y C    26.7599  -18.2408
            14  O1a O    28.9427  -19.3480
            15  N4x N    25.9356  -12.8745
            16  O5x O    27.1122  -10.8236
            17  N1a N    24.7467  -14.9380
            18  C1b C    25.0486  -16.5044
            19  O1a O    25.9546  -19.3480
            20  O2b O    24.0233  -17.4166
            21  P1b P    22.6582  -17.4166
            22  O2c O    21.2868  -17.4166
            23  O1c O    22.6582  -16.0452
            24  O1c O    22.6518  -18.7817
            25  P1b P    19.9216  -17.4166
            26  O2b O    18.5564  -17.4166
            27  O1c O    19.9216  -16.0452
            28  O1c O    19.9216  -18.7817
            29  C1y C    17.3737  -18.1023
            30  C1y C    17.3737  -19.4863
            31  O2x O    16.1722  -17.4229
            32  C1y C    16.1722  -20.1909
            33  O1a O    18.5564  -20.1721
            34  C1y C    14.9893  -18.1023
            35  C5x C    14.9893  -19.4863
            36  O1a O    16.1660  -21.5560
            37  C1a C    13.8004  -17.4229
            38  O5x O    13.8004  -20.1657
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Down
            36   34  37 1 #Down
            37   35  38 2
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   34  35 1
///
ENTRY       C05345                      Compound
NAME        beta-D-Fructose 6-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R00867 R01819 R01827 R01830 R02073 R02703 R02731 R02732
            R02740 R03321 R03920 R04779 R04780 R05607 R09084
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00030  Pentose phosphate pathway
            ko00051  Fructose and mannose metabolism
            ko00500  Starch and sucrose metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.17        1.1.1.140       2.2.1.1         2.2.1.2
            2.7.1.1         2.7.1.4         2.7.1.11        2.7.1.90
            2.7.1.105       2.7.1.146       3.1.3.11        3.1.3.46
            5.3.1.8         5.3.1.9
DBLINKS     PubChem: 7723
            ChEBI: 16084
            KNApSAcK: C00019548
            PDB-CCD: F6P
            3DMET: B01846
            NIKKAJI: J879.002G
ATOM        16
            1   C1y C    -0.0103    0.3241
            2   O2x O     0.6552    0.8034
            3   C1y C     0.2552   -0.4586
            4   C1b C    -0.8000    0.5724
            5   C1z C     1.3448    0.3069
            6   C1y C     1.0931   -0.4586
            7   O1a O    -0.2241   -1.1379
            8   O2b O    -1.2966   -0.0931
            9   C1b C     1.9241    0.9000
            10  O1a O     2.1000    0.0310
            11  O1a O     1.5793   -1.1345
            12  P1b P    -2.1276   -0.0897
            13  O1a O     2.7207    0.6931
            14  O1c O    -2.9517   -0.0828
            15  O1c O    -2.1310   -0.9138
            16  O1c O    -2.1310    0.7379
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Down
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    5   6 1
///
ENTRY       C05346                      Compound
NAME        Allosamidine
FORMULA     C25H42N4O14
MASS        622.2698
ENZYME      3.2.1.14 (I)
DBLINKS     CAS: 103782-08-7
            PubChem: 7724
            KNApSAcK: C00000379
            PDB-CCD: AO3
            NIKKAJI: J398.999B
ATOM        43
            1   C1y C    20.9300  -16.2400
            2   C1y C    23.5900  -13.3000
            3   C1y C    23.5900  -14.7000
            4   C1y C    24.7800  -15.4000
            5   C1y C    26.0400  -14.7000
            6   C1y C    26.0400  -13.3000
            7   O2x O    24.7800  -12.6000
            8   O2a O    27.3000  -11.6900
            9   C1y C    31.2200  -12.8800
            10  C1y C    31.2200  -11.4800
            11  C1y C    29.8900  -11.0600
            12  C1y C    29.0500  -12.1800
            13  C1y C    29.8900  -13.3000
            14  N2x N    32.5500  -13.3000
            15  C2y C    33.3900  -12.1800
            16  O2x O    32.5500  -11.0600
            17  N1c N    34.7900  -12.1800
            18  C1a C    35.4900  -10.9900
            19  C1a C    35.4900  -13.3700
            20  O1a O    29.4700  -14.6300
            21  N1b N    27.2524  -15.4000
            22  C5a C    27.2524  -16.8000
            23  O5a O    26.0400  -17.5000
            24  C1a C    28.4649  -17.5000
            25  O2a O    22.3776  -15.4000
            26  O1a O    24.7800  -16.8000
            27  C1b C    22.3776  -12.6000
            28  O1a O    22.3776  -11.2000
            29  O2x O    19.7160  -15.5427
            30  C1y C    18.5051  -16.2453
            31  C1y C    18.5082  -17.6453
            32  C1y C    19.7222  -18.3427
            33  C1y C    20.9331  -17.6400
            34  N1b N    22.1447  -18.3360
            35  C5a C    22.1447  -19.7360
            36  O5a O    20.9323  -20.4360
            37  C1a C    23.3572  -20.4360
            38  O1a O    19.7222  -19.7427
            39  O1a O    17.2958  -18.3453
            40  C1b C    17.2927  -15.5453
            41  O1a O    17.2927  -14.1453
            42  C1b C    28.9001  -10.0701
            43  O1a O    28.9001   -8.6701
BOND        46
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     6   8 1 #Up
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12    9  13 1
            13    9  14 1
            14   14  15 2
            15   15  16 1
            16   10  16 1
            17   15  17 1
            18   17  18 1
            19   17  19 1
            20   13  20 1 #Up
            21   12   8 1 #Down
            22    5  21 1 #Down
            23   21  22 1
            24   22  23 2
            25   22  24 1
            26    3  25 1 #Down
            27    4  26 1 #Down
            28    2  27 1 #Up
            29   27  28 1
            30    1  25 1 #Up
            31    1  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36    1  33 1
            37   33  34 1 #Down
            38   34  35 1
            39   35  36 2
            40   35  37 1
            41   32  38 1 #Down
            42   31  39 1 #Down
            43   30  40 1 #Up
            44   40  41 1
            45   11  42 1 #Up
            46   42  43 1
///
ENTRY       C05347                      Compound
NAME        Phosphonoacetohydroxamate
ENZYME      4.2.1.11 (I)
DBLINKS     PubChem: 7725
            ChEBI: 44692
///
ENTRY       C05348                      Compound
NAME        Phosphoglycolohydroxamate
ENZYME      5.3.1.1 (I)
DBLINKS     PubChem: 7726
            ChEBI: 28475
///
ENTRY       C05349                      Compound
NAME        Ciprofloxacin
FORMULA     C17H18FN3O3
MASS        331.1332
REMARK      Same as: D00186
ENZYME      5.99.1.3 (I)
DBLINKS     CAS: 85721-33-1
            PubChem: 7727
            NIKKAJI: J21.732H
ATOM        24
            1   C8y C    23.1552  -17.6571
            2   C8y C    23.1552  -19.0610
            3   C8x C    24.3486  -19.7630
            4   C8y C    25.6121  -19.0610
            5   C8y C    25.6121  -17.6571
            6   C8x C    24.3486  -16.9551
            7   N4y N    26.8054  -19.7630
            8   C8x C    27.9988  -19.0610
            9   C8y C    27.9988  -17.6571
            10  C8y C    26.8054  -16.9551
            11  N1y N    21.9619  -19.7630
            12  C1x C    20.7685  -19.0610
            13  C1x C    19.5050  -19.7630
            14  N1x N    19.5050  -21.1669
            15  C1x C    20.6983  -21.8689
            16  C1x C    21.9619  -21.1669
            17  X   F    21.9619  -16.9551
            18  O5x O    26.8054  -15.5512
            19  C6a C    29.1921  -16.9551
            20  O6a O    30.3855  -17.6571
            21  O6a O    29.1921  -15.5512
            22  C1y C    26.8054  -21.1669
            23  C1x C    27.5074  -22.3603
            24  C1x C    26.1035  -22.3603
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    2  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19    1  17 1
            20   10  18 2
            21    9  19 1
            22   19  20 1
            23   19  21 2
            24    7  22 1
            25   22  23 1
            26   22  24 1
            27   23  24 1
///
ENTRY       C05350                      Compound
NAME        2-Hydroxy-3-(4-hydroxyphenyl)propenoate;
            4-Hydroxy-enol-phenylpyruvate
FORMULA     C9H8O4
MASS        180.0423
REACTION    R03342
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      5.3.2.1
DBLINKS     PubChem: 7728
            3DMET: B00769
            NIKKAJI: J898.634G
ATOM        13
            1   C8x C    11.5500  -21.9800
            2   C8y C    11.5500  -23.3800
            3   C8x C    12.7624  -24.0800
            4   C8x C    13.9749  -23.3800
            5   C8y C    13.9749  -21.9800
            6   C8x C    12.7624  -21.2800
            7   O1a O    10.3376  -24.0800
            8   C2b C    15.2060  -21.2690
            9   C2c C    16.4112  -21.9647
            10  C6a C    17.5935  -21.2819
            11  O6a O    18.7875  -21.9712
            12  O6a O    17.5935  -19.8802
            13  O1a O    16.4116  -23.3796
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13    9  13 1
///
ENTRY       C05351                      Compound
NAME        Phenylamide sulfate;
            Phenylsulfamidate;
            N-Phenylsulfamate
DBLINKS     PubChem: 7729
///
ENTRY       C05353                      Compound
NAME        TES;
            N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic acid
FORMULA     C6H15NO6S
MASS        229.062
DBLINKS     CAS: 7365-44-8
            PubChem: 7730
            ChEBI: 44356
            PDB-CCD: NES
            NIKKAJI: J23.382J
ATOM        14
            1   C1d C     1.3172    0.1897
            2   N1b N     0.2897    0.7621
            3   C1b C     2.1241    1.0483
            4   C1b C     0.6586   -0.7586
            5   C1b C     2.2310   -0.5241
            6   C1b C    -0.7069    0.1552
            7   O1a O     3.2655    0.7621
            8   O1a O     1.1793   -1.8172
            9   O1a O     3.3276   -0.1172
            10  C1b C    -1.7241    0.7207
            11  S4a S    -2.7276    0.1172
            12  O1d O    -2.0414   -0.8241
            13  O1d O    -3.5724    0.9241
            14  O1d O    -3.6207   -0.6414
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   11  14 2
///
ENTRY       C05354                      Compound
NAME        Cyclopropylcarbinyl cation
DBLINKS     PubChem: 7731
///
ENTRY       C05355                      Compound
NAME        alpha-Phosphono sulfonate triacid
ENZYME      2.5.1.21 (I)
DBLINKS     PubChem: 7732
///
ENTRY       C05356                      Compound
NAME        5(S)-HPETE;
            5(S)-Hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoic acid;
            (6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoate;
            (6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoic acid;
            (5S,6E,8Z,11Z,14Z)-5-Hydroperoxyicosa-6,8,11,14-tetraenoate
FORMULA     C20H32O4
MASS        336.2301
REMARK
REACTION    R01595 R03058 R07034
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
            map07034  Eicosanoids
ENZYME      1.11.1.9        1.13.11.34
DBLINKS     PubChem: 7733
            ChEBI: 15632
            LIPIDMAPS: LMFA03060012
            LipidBank: XPR6001
            3DMET: B01847
            NIKKAJI: J360.970G
ATOM        24
            1   C1c C    25.8585  -15.0236
            2   C2b C    24.5904  -15.0294
            3   C1b C    26.9456  -15.6605
            4   O2a O    25.8293  -13.0189
            5   C2b C    23.4916  -15.6782
            6   C1b C    28.0386  -15.0236
            7   O1a O    27.0742  -12.3059
            8   C2b C    22.3871  -15.0411
            9   C1b C    29.1314  -15.6605
            10  C2b C    21.1305  -15.0470
            11  C6a C    30.2243  -15.0236
            12  C1b C    20.0434  -17.1802
            13  O6a O    31.3230  -15.6548
            14  O6a O    30.2243  -13.7613
            15  C2b C    21.0487  -19.3543
            16  C2b C    22.3169  -19.3484
            17  C1b C    23.4040  -18.7055
            18  C2b C    24.5026  -19.3309
            19  C2b C    25.7534  -19.3250
            20  C1b C    26.8346  -18.6881
            21  C1b C    27.9157  -19.3133
            22  C1b C    28.9970  -18.6821
            23  C1b C    30.0839  -19.3075
            24  C1a C    31.1652  -18.6704
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
///
ENTRY       C05357                      Compound
NAME        Oxidized azurin;
            Azurinox
REACTION    R00785 R05751
ENZYME      1.7.2.1         1.20.98.1
DBLINKS     PubChem: 7734
///
ENTRY       C05358                      Compound
NAME        Reduced azurin;
            Azurinred
REACTION    R00785 R05751
ENZYME      1.7.2.1         1.20.98.1
DBLINKS     PubChem: 7735
///
ENTRY       C05359                      Compound
NAME        e-;
            electron
REACTION    R00002 R00067 R00153 R01078 R02802 R04782 R05352 R05398
            R05482 R05494 R05505 R05545 R06404 R07687 R08862 R08873
            R08875
ENZYME      1.1.-.-         1.3.-.-         1.14.-.-        1.18.6.1
            1.97.1.-        2.8.1.6
DBLINKS     PubChem: 7736
            ChEBI: 10545
///
ENTRY       C05360                      Compound
NAME        Diimine
FORMULA     N2H2
MASS        30.0218
REACTION    R02802 R04782
ENZYME      1.18.6.1
DBLINKS     PubChem: 7737
ATOM        2
            1   N2a N    17.2200  -14.5600
            2   N2a N    18.6200  -14.5600
BOND        1
            1     1   2 2
///
ENTRY       C05361                      Compound
NAME        Hydrazine
FORMULA     N2H4
MASS        32.0374
REACTION    R00153 R04782 R07173 R07174 R08251
PATHWAY     ko00983  Drug metabolism - other enzymes
ENZYME      1.7.99.8        1.18.6.1
DBLINKS     CAS: 302-01-2
            PubChem: 7738
            ChEBI: 15571
            3DMET: B00770
            NIKKAJI: J1.516D
ATOM        2
            1   N1a N    29.4700  -20.2300
            2   N1a N    28.0700  -20.2300
BOND        1
            1     1   2 1
///
ENTRY       C05364                      Compound
NAME        4-Carboxy-2-oxo-3-hexenedioate
FORMULA     C7H6O7
MASS        202.0114
REACTION    R04482 R04781
ENZYME      4.2.1.80        5.3.3.10
DBLINKS     PubChem: 7739
            3DMET: B00771
            NIKKAJI: J2.374.675A
ATOM        14
            1   C2c C    -0.3931   -0.1241
            2   C2b C     0.4069   -0.9241
            3   C1b C    -1.2000   -0.9207
            4   C6a C    -0.4000    1.0138
            5   C5a C     1.2000   -0.1207
            6   C6a C    -2.0035   -0.1172
            7   O6a O     0.5828    1.5862
            8   O6a O    -1.3862    1.5793
            9   C6a C     2.0000   -0.9207
            10  O5a O     1.1966    1.0138
            11  O6a O    -1.7069    0.9828
            12  O6a O    -3.1000   -0.4103
            13  O6a O     1.7069   -2.0103
            14  O6a O     3.0931   -0.6276
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13    9  14 2
///
ENTRY       C05365                      Compound
NAME        E-Coniferyl alcohol
REMARK
DBLINKS     PubChem: 7740
            NIKKAJI: J246.055F
///
ENTRY       C05366                      Compound
NAME        (+)-Pinoresinol
FORMULA     C20H22O6
MASS        358.1416
REMARK
PATHWAY     map01061  Biosynthesis of phenylpropanoids
DBLINKS     CAS: 487-36-5
            PubChem: 7741
            KNApSAcK: C00007190
            NIKKAJI: J322.968H
ATOM        26
            1   C1y C    25.4100  -15.3300
            2   C1y C    26.8100  -15.3300
            3   C1y C    27.2426  -13.9985
            4   O2x O    26.1100  -13.1756
            5   C1x C    24.9774  -13.9985
            6   C1y C    24.9774  -16.6615
            7   O2x O    26.1100  -17.4844
            8   C1x C    27.2426  -16.6615
            9   C8y C    28.5622  -13.5697
            10  C8x C    29.6065  -14.5099
            11  C8y C    30.9380  -14.0773
            12  C8y C    31.2290  -12.7078
            13  C8x C    30.1847  -11.7676
            14  C8x C    28.8533  -12.2003
            15  O1a O    32.5427  -12.2813
            16  O2a O    31.9759  -15.0117
            17  C1a C    33.3293  -14.5724
            18  C8y C    23.6578  -17.0903
            19  C8x C    22.6135  -16.1501
            20  C8y C    21.2820  -16.5827
            21  C8y C    20.9910  -17.9522
            22  C8x C    22.0353  -18.8924
            23  C8x C    23.3667  -18.4597
            24  O1a O    19.6773  -18.3787
            25  O2a O    20.2441  -15.6483
            26  C1a C    18.8907  -16.0876
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    3   9 1 #Down
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17   12  15 1
            18   11  16 1
            19   16  17 1
            20    6  18 1 #Down
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   18  23 1
            27   21  24 1
            28   20  25 1
            29   25  26 1
///
ENTRY       C05367                      Compound
NAME        2-Naphthylamide sulfate
DBLINKS     PubChem: 7742
///
ENTRY       C05369                      Compound
NAME        Octylamide sulfate
DBLINKS     PubChem: 7743
///
ENTRY       C05370                      Compound
NAME        Calyculin A
FORMULA     C50H81N4O15P
MASS        1008.5436
COMMENT     Source: Calyx [TAX:295246]
ENZYME      3.1.3.16 (I)
DBLINKS     CAS: 101932-71-2
            PubChem: 7744
            NIKKAJI: J342.392A
ATOM        70
            1   C1z C    -0.5966   -0.4793
            2   O2x O    -0.9448   -0.1241
            3   C1z C    -0.1586   -0.1966
            4   O2x O    -0.1724   -0.7379
            5   C1x C    -1.0345   -0.7379
            6   C1y C    -0.8862    0.2931
            7   C1y C    -0.1414    0.2931
            8   C1a C     0.4966   -0.2862
            9   C1a C     0.1586   -0.6207
            10  C1y C    -0.1724   -1.2172
            11  C1y C    -1.0345   -1.2172
            12  C1c C    -1.3103    0.5310
            13  O2b O     0.0862    0.6897
            14  C1y C    -0.5966   -1.4724
            15  C1b C     0.2172   -1.4724
            16  O1a O    -1.4414   -1.4414
            17  C1b C    -1.3103    0.9931
            18  O2a O    -1.7310    0.3103
            19  P1b P     0.6034    0.6897
            20  C1a C    -0.5828   -1.9345
            21  C2b C     0.6414   -1.2172
            22  C1c C    -1.7207    1.2448
            23  C1a C    -1.7483   -0.1552
            24  O1c O     0.5414    0.1931
            25  O1c O     0.6034    1.1552
            26  O1c O     1.0793    0.6897
            27  C2b C     1.0345   -1.4724
            28  C1c C    -1.7207    1.7069
            29  O1a O    -2.1276    1.0207
            30  C8y C     1.4586   -1.2483
            31  C1c C    -2.1276    1.9586
            32  C1a C    -1.3103    1.9276
            33  N5x N     1.8828   -1.4414
            34  C8x C     1.4897   -0.7931
            35  C1c C    -2.0828    2.3655
            36  O1a O    -2.5621    1.7966
            37  C8y C     2.1897   -1.0759
            38  O2x O     1.9552   -0.7000
            39  C2b C    -2.4759    2.6276
            40  C1a C    -1.6138    2.5103
            41  C1c C     2.6207   -1.1035
            42  C2c C    -2.3690    3.0517
            43  C1b C     2.8448   -1.5138
            44  C1a C     2.9000   -0.7276
            45  C2c C    -2.8414    3.2828
            46  C1a C    -1.9517    3.1690
            47  C1b C     2.5931   -1.9035
            48  C2b C    -2.8241    3.7483
            49  C1a C    -3.2483    3.0828
            50  N1b N     2.7862   -2.3276
            51  C2b C    -3.3483    4.0103
            52  C5a C     2.5517   -2.7172
            53  C2b C    -3.4517    4.4621
            54  C1c C     2.7586   -3.1448
            55  O5a O     2.0862   -2.7069
            56  C2c C    -3.8931    4.5966
            57  C1c C     3.2172   -3.1724
            58  O1a O     2.4931   -3.5379
            59  C2b C    -3.8345    5.1793
            60  C1a C    -4.4897    4.4034
            61  C1c C     3.4241   -3.5690
            62  O1a O     3.4690   -2.7759
            63  C3b C    -3.3483    5.4414
            64  C1b C     3.8931   -3.6103
            65  N1c N     3.1828   -3.9586
            66  N3a N    -2.8241    5.7448
            67  O2a O     4.1103   -4.0000
            68  C1a C     2.7276   -3.9414
            69  C1a C     3.3655   -4.3828
            70  C1a C     4.5655   -4.0310
BOND        72
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Down
            13   10  14 1
            14   10  15 1 #Down
            15   11  16 1 #Up
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 1
            25   19  26 2
            26   21  27 2
            27   22  28 1
            28   22  29 1 #Down
            29   27  30 1
            30   28  31 1
            31   28  32 1 #Down
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   31  36 1 #Down
            36   33  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Up
            40   37  41 1
            41   39  42 2
            42   41  43 1
            43   41  44 1 #Up
            44   42  45 1
            45   42  46 1
            46   43  47 1
            47   45  48 2
            48   45  49 1
            49   47  50 1
            50   48  51 1
            51   50  52 1
            52   51  53 2
            53   52  54 1
            54   52  55 2
            55   53  56 1
            56   54  57 1
            57   54  58 1 #Down
            58   56  59 2
            59   56  60 1
            60   57  61 1
            61   57  62 1 #Up
            62   59  63 1
            63   61  64 1
            64   61  65 1 #Down
            65   63  66 3
            66   64  67 1
            67   65  68 1
            68   65  69 1
            69   67  70 1
            70    6   7 1
            71   11  14 1
            72   37  38 1
///
ENTRY       C05371            PKNRP     Compound
NAME        Microcystin-LR
FORMULA     C49H74N10O12
MASS        994.5488
SEQUENCE    0 Phenylacetate  1 Mtd  2 Mtd  3 Mae  4 Mtn  5 D-Glu  6 Ala
            7 D-Ala  8 Leu  9 D-Asp  10 Arg  (Cyclization: 5-10)
  GENE      [1] 0-1 mcyG [UP:Q8G985]; 2-3 mcyD [UP:Q8G987]; 4-5 McyE
                [UP:Q8G986]; 6-7 mcyA [UP:Q8G983]; 8-9 mcyB [UP:Q8G982];
                10 mcyC [UP:Q8G981]
            [2] 0-1 mcyG [UP:Q8G985]; 2-3 mcyD [UP:Q8G987]; 4-6 mcyE
                [UP:Q8G986]; 6-7 McyA [UP:Q8G983]; 8-9 McyB [UP:Q8G982];
                10 McyC [UP:Q8G981]
            [3] 0-1 mcyG [UP:Q9RNB5]; 2-3 mcyD [UP:Q9RNB2]; 4-6 mcyE
                [UP:Q9RNB3]; 6-7 McyA [UP:Q9RNB1]; 8-9 McyB [UP:Q9RNB0];
                10 McyC [UP:Q9RNA9]
  ORGANISM  [1] Anabaena circinalis 90
            [2] Oscillatoria agardhii (Planktothrix agardhii)
            [3] Microcystis aeruginosa
REMARK
COMMENT     6 Ala is modified by N-methyldehydro. (i.e. N-Methyldehydroalanine,
            Mdha)
            9 D-Asp is modified by erythro-beta-methyl. (i.e.
            D-erythro-beta-Methylaspartic acid, D-MeAsp)
            Source: Microcystis aeruginosa [TAX:1126], Microcystis viridis
            [TAX:44822], Anabaena flos-aquae [TAX:1166]
PATHWAY     map01054  Nonribosomal peptide structures
ENZYME      3.1.3.16 (I)
DBLINKS     CAS: 101043-37-2
            PubChem: 7745
            ChEBI: 6925
            3DMET: B01848
ATOM        71
            1   C1c C    13.7315   -7.6276
            2   C1b C    14.4427   -8.0344
            3   C1c C    14.4445   -8.8510
            4   C1a C    15.1516   -9.2578
            5   C1a C    13.7351   -9.2609
            6   C8x C     0.9513   -5.2312
            7   C8x C     0.2495   -5.6650
            8   C8x C     0.2752   -6.4911
            9   C8x C     1.0004   -6.8798
            10  C8y C     1.7022   -6.4461
            11  C8x C     1.6787   -5.6235
            12  C1b C     2.4042   -6.8500
            13  C1c C     3.1083   -6.4417
            14  C1c C     3.8167   -6.8458
            15  C2b C     4.5208   -6.4375
            16  C2c C     5.2250   -6.8417
            17  C2b C     5.9333   -6.4333
            18  C2b C     6.6375   -6.8375
            19  C1c C     7.3417   -6.4292
            20  N1b N     8.0458   -6.8333
            21  O2a O     3.1065   -5.6250
            22  C1a C     3.8185   -7.6625
            23  C1a C     5.2268   -7.6583
            24  C1c C     7.3399   -5.6125
            25  C5a C     8.0451   -5.2026
            26  C5a C     8.0485   -7.6500
            27  C1c C     8.7601   -8.0560
            28  O5a O     7.3437   -8.0606
            29  C1b C     8.7627   -8.8727
            30  N1b N     9.4649   -7.6454
            31  C1b C     8.0537   -9.2833
            32  C1b C     8.0564  -10.1000
            33  N1b N     7.3516  -10.5106
            34  C2c C     7.3542  -11.3273
            35  N2a N     6.6494  -11.7379
            36  N1a N     8.0616  -11.7333
            37  C5a C    10.1724   -8.0515
            38  C1c C    10.8813   -7.6409
            39  O5a O    10.1750   -8.8681
            40  C1c C    11.5888   -8.0469
            41  C1a C    10.8787   -6.8242
            42  C6a C    11.5914   -8.8636
            43  O6a O    12.2989   -9.2696
            44  O6a O    10.8866   -9.2742
            45  C1a C     3.8159   -5.2151
            46  N1b N    12.3021   -7.6324
            47  C5a C    13.0177   -8.0428
            48  O5a O    13.0201   -8.8678
            49  N1b N    14.4620   -6.6866
            50  C1a C     6.6243   -5.2018
            51  O5a O     8.7608   -5.6130
            52  N1b N     8.0427   -4.3776
            53  C1c C     8.7560   -3.9630
            54  C6a C     8.7536   -3.1380
            55  C1b C     9.4667   -4.3708
            56  C1b C    10.1792   -3.9583
            57  C5a C    10.8917   -4.3667
            58  N1c N    11.6042   -3.9542
            59  C2c C    12.3167   -4.3625
            60  C5a C    13.0292   -3.9500
            61  N1b N    13.7417   -4.3583
            62  O5a O    10.8935   -5.1917
            63  C1a C    11.6024   -3.1292
            64  C2a C    12.3185   -5.1875
            65  O5a O    13.0274   -3.1250
            66  C1c C    13.7435   -5.1833
            67  C1a C    13.1632   -5.8932
            68  C5a C    14.4589   -5.5943
            69  O5a O    15.1724   -5.1802
            70  O6a O     9.4668   -2.7235
            71  O6a O     8.0379   -2.7276
BOND        72
            1     8   9 2
            2    30  37 1
            3    18  19 1
            4    37  38 1
            5     9  10 1
            6    37  39 2
            7    19  20 1
            8    38  40 1
            9    10  11 2
            10   38  41 1 #Up
            11   13  21 1 #Down
            12   40  42 1 #Up
            13   11   6 1
            14   42  43 1
            15   14  22 1 #Down
            16   42  44 2
            17    1   2 1 #Up
            18   21  45 1
            19   16  23 1
            20   10  12 1
            21   40  46 1
            22   19  24 1
            23   46  47 1
            24   47   1 1
            25    3   4 1
            26   47  48 2
            27   24  25 1
            28    1  49 1
            29   12  13 1
            30   24  50 1 #Down
            31   20  26 1
            32   25  51 2
            33   25  52 1
            34   26  27 1
            35   52  53 1
            36   13  14 1
            37   53  54 1 #Up
            38   26  28 2
            39   53  55 1
            40    3   5 1
            41   55  56 1
            42   27  29 1 #Up
            43   56  57 1
            44   14  15 1
            45   57  58 1
            46   27  30 1
            47   58  59 1
            48    2   3 1
            49   59  60 1
            50   29  31 1
            51   60  61 1
            52   15  16 2
            53   57  62 2
            54   31  32 1
            55   58  63 1
            56    6   7 2
            57   59  64 2
            58   32  33 1
            59   60  65 2
            60   16  17 1
            61   61  66 1
            62   33  34 1
            63   66  67 1 #Up
            64    7   8 1
            65   66  68 1
            66   68  49 1
            67   34  35 2
            68   68  69 2
            69   17  18 2
            70   54  70 1
            71   34  36 1
            72   54  71 2
///
ENTRY       C05372                      Compound
NAME        Tautomycin
FORMULA     C41H66O13
MASS        766.4503
COMMENT     PP1, PP2A inhibitor
ENZYME      3.1.3.16 (I)
DBLINKS     CAS: 109946-35-2
            PubChem: 7746
            KNApSAcK: C00017872
            NIKKAJI: J712.489I
ATOM        54
            1   C1z C     3.0552   -0.2931
            2   O2x O     2.7862    0.2207
            3   O2x O     3.3379    0.2310
            4   C1x C     2.7103   -0.8207
            5   C1x C     3.3138   -0.8138
            6   C1y C     2.1862    0.2448
            7   C1y C     3.9517    0.2207
            8   C1x C     2.1345   -0.7966
            9   C1x C     3.9000   -0.8207
            10  C1y C     1.8655   -0.2552
            11  C1c C     1.9138    0.7862
            12  C1y C     4.2310   -0.2931
            13  C1b C     4.2724    0.7138
            14  C1a C     1.2414   -0.2552
            15  C1b C     1.3035    0.8345
            16  C1a C     2.2448    1.3035
            17  C1a C     4.8345   -0.2931
            18  C1b C     4.8828    0.6897
            19  C1b C     1.0345    1.3517
            20  C1c C     5.1897    1.2034
            21  C1c C     0.4207    1.3759
            22  C5a C     5.7897    1.1897
            23  C1a C     4.9448    1.7310
            24  C1c C     0.0862    0.8759
            25  O1a O     0.1345    1.9172
            26  C1a C     6.1103    1.6965
            27  O5a O     6.1448    0.6759
            28  C5a C    -0.4862    0.9069
            29  C1a C     0.3586    0.3310
            30  C1b C    -0.8310    0.3931
            31  O5a O    -0.7207    1.5103
            32  C1c C    -1.4345    0.4172
            33  C1c C    -1.7655   -0.0828
            34  O1a O    -1.6931    0.9828
            35  C1c C    -2.4000   -0.0483
            36  O2a O    -1.4931   -0.6379
            37  O7a O    -2.7345   -0.5517
            38  C1c C    -2.6724    0.5034
            39  C1a C    -1.8379   -1.1517
            40  C7a C    -3.3586   -0.4759
            41  C1a C    -3.2897    0.6414
            42  C1a C    -2.5517    1.0690
            43  C1b C    -3.7172   -0.9690
            44  O6a O    -3.6138    0.0862
            45  C1c C    -4.3276   -0.8966
            46  C2y C    -4.7069   -1.3862
            47  O1a O    -4.5724   -0.3276
            48  C2y C    -5.3448   -1.3862
            49  C7x C    -4.5138   -1.9724
            50  C7x C    -5.5276   -1.9862
            51  C1a C    -5.7138   -0.8966
            52  O7x O    -5.0276   -2.3517
            53  O6a O    -3.9103   -2.1586
            54  O6a O    -6.1310   -2.1931
BOND        56
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Up
            13   10  14 1 #Down
            14   11  15 1
            15   11  16 1 #Up
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 2
            27   24  28 1
            28   24  29 1 #Down
            29   28  30 1
            30   28  31 2
            31   30  32 1
            32   32  33 1
            33   32  34 1 #Down
            34   33  35 1
            35   33  36 1 #Up
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1
            39   37  40 1
            40   38  41 1
            41   38  42 1
            42   40  43 1
            43   40  44 2
            44   43  45 1
            45   45  46 1
            46   45  47 1 #Down
            47   46  48 2
            48   46  49 1
            49   48  50 1
            50   48  51 1
            51   49  52 1
            52   49  53 2
            53   50  54 2
            54    8  10 1
            55    9  12 1
            56   50  52 1
///
ENTRY       C05373                      Compound
NAME        29-MOS
ENZYME      5.4.99.7 (I)
DBLINKS     PubChem: 7747
///
ENTRY       C05375                      Compound
NAME        2-Hydroxy-2-hydropyrone-4,6-dicarboxylate
FORMULA     C7H6O6
MASS        186.0164
REACTION    R04278 R04279 R04489
PATHWAY     ko00362  Benzoate degradation via hydroxylation
ENZYME      1.2.1.45        5.5.1.1
DBLINKS     PubChem: 7749
            NIKKAJI: J2.755.734A
ATOM        13
            1   C2y C     0.3034    0.6448
            2   C2x C    -0.4034    0.2379
            3   C2x C     1.0103    0.2379
            4   C6a C     0.2966    1.4793
            5   C2y C    -0.4034   -0.5897
            6   C1y C     1.0103   -0.5897
            7   O6a O    -0.4241    1.8966
            8   O6a O     0.8862    2.0655
            9   O2x O     0.3034   -0.9931
            10  C6a C    -1.1241   -1.0000
            11  O1a O     1.7241   -1.0035
            12  O6a O    -1.3414   -1.8035
            13  O6a O    -1.8483   -0.5862
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11   10  12 1
            12   10  13 2
            13    6   9 1
///
ENTRY       C05376                      Compound
NAME        Biochanin A-beta-D-glucoside;
            Biochanin A 7-O-beta-D-glucoside;
            Sissotrin
FORMULA     C22H22O10
MASS        446.1213
REMARK
REACTION    R06795 R06796
PATHWAY     ko00943  Isoflavonoid biosynthesis
ENZYME      2.3.1.115       2.4.1.170
DBLINKS     CAS: 5928-26-7
            PubChem: 7750
            ChEBI: 28751
            3DMET: B01849
            NIKKAJI: J14.104F
ATOM        32
            1   C8y C    27.0191  -15.1980
            2   C8x C    27.0191  -16.5985
            3   C8y C    28.2350  -17.2988
            4   C8x C    28.2350  -14.4977
            5   C8y C    29.4436  -15.1980
            6   C8y C    29.4375  -16.5985
            7   C8y C    30.6474  -17.3040
            8   C8y C    31.8634  -16.6089
            9   C8x C    31.8693  -15.2084
            10  O2x O    30.6595  -14.5030
            11  C8y C    33.0733  -17.3144
            12  C8x C    33.0602  -18.7134
            13  C8x C    34.2701  -19.4187
            14  C8y C    35.4859  -18.7237
            15  C8x C    35.4918  -17.3232
            16  C8x C    34.2820  -16.6177
            17  O5x O    30.6415  -18.7046
            18  O2a O    36.6958  -19.4291
            19  C1a C    37.9116  -18.7341
            20  O1a O    28.2382  -18.6993
            21  O2a O    25.8066  -14.4972
            22  C1y C    24.5933  -15.1968
            23  O2x O    23.3866  -14.4988
            24  C1y C    22.1734  -15.1983
            25  C1y C    22.1725  -16.5989
            26  C1y C    23.3851  -17.2998
            27  C1y C    24.5984  -16.6002
            28  C1b C    20.9608  -14.4976
            29  O1a O    20.9594  -17.2986
            30  O1a O    23.3844  -18.7003
            31  O1a O    25.8123  -17.2986
            32  O1a O    19.7475  -15.1972
BOND        35
            1    14  15 1
            2    15  16 2
            3    16  11 1
            4     5   6 1
            5     7  17 2
            6     6   7 1
            7    14  18 1
            8     7   8 1
            9    18  19 1
            10    8   9 2
            11    3  20 1
            12    9  10 1
            13    1  21 1
            14   10   5 1
            15   22  21 1 #Up
            16    8  11 1
            17    1   2 2
            18    2   3 1
            19    3   6 2
            20   22  23 1
            21   23  24 1
            22   24  25 1
            23   25  26 1
            24   26  27 1
            25   27  22 1
            26    5   4 2
            27   24  28 1 #Up
            28    4   1 1
            29   25  29 1 #Down
            30   11  12 2
            31   26  30 1 #Up
            32   12  13 1
            33   27  31 1 #Down
            34   13  14 2
            35   28  32 1
///
ENTRY       C05377                      Compound
NAME        Menadione;
            Vitamin K3;
            2-Methyl-1,4-naphthoquinone
FORMULA     C11H8O2
MASS        172.0524
REMARK      Same as: D02335
DBLINKS     CAS: 58-27-5
            PubChem: 7751
            ChEBI: 28869
            LipidBank: VVK0025
            PDB-CCD: VK3
            3DMET: B01850
            NIKKAJI: J4.591H
ATOM        13
            1   C8y C    24.9900  -16.5900
            2   C8y C    24.9900  -15.1200
            3   C5x C    26.2500  -17.2900
            4   C8x C    23.8000  -17.2200
            5   C5x C    26.2500  -14.4200
            6   C8x C    23.8000  -14.4200
            7   C2y C    27.4400  -16.5900
            8   O5x O    26.2500  -18.6200
            9   C8x C    22.6100  -16.5900
            10  C2x C    27.4400  -15.1200
            11  O5x O    26.2500  -13.0900
            12  C8x C    22.6100  -15.1200
            13  C1a C    28.6300  -17.2900
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  10 2
            14    9  12 1
///
ENTRY       C05378                      Compound
NAME        beta-D-Fructose 1,6-bisphosphate
FORMULA     C6H14O12P2
MASS        339.996
REACTION    R01070 R02071 R02073 R04779 R04780 R09084
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko00030  Pentose phosphate pathway
            ko00051  Fructose and mannose metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01061  Biosynthesis of phenylpropanoids
            map01062  Biosynthesis of terpenoids and steroids
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.7.1.11        2.7.1.56        2.7.1.90        2.7.1.146
            3.1.3.11        4.1.2.13
DBLINKS     PubChem: 7752
            ChEBI: 28013
            PDB-CCD: FBP
            3DMET: B01851
            NIKKAJI: J322.162H
ATOM        20
            1   C1z C     0.6034    0.2034
            2   O2x O    -0.0828    0.7000
            3   C1y C     0.3552   -0.5621
            4   C1b C     1.1828    0.7966
            5   O1a O     1.3621   -0.0724
            6   C1y C    -0.7483    0.2207
            7   C1y C    -0.4828   -0.5621
            8   O1a O     0.8414   -1.2379
            9   O2b O     1.9379    0.4483
            10  C1b C    -1.5414    0.4690
            11  O1a O    -0.9655   -1.2414
            12  P1b P     2.7621    0.4483
            13  O2b O    -2.0345   -0.1966
            14  O1c O     2.7552   -0.3759
            15  O1c O     3.5862    0.4483
            16  O1c O     2.7552    1.2759
            17  P1b P    -2.8655   -0.1931
            18  O1c O    -3.6897   -0.1862
            19  O1c O    -2.8690   -1.0172
            20  O1c O    -2.8690    0.6345
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     6  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20    6   7 1
///
ENTRY       C05379                      Compound
NAME        Oxalosuccinate;
            Oxalosuccinic acid
FORMULA     C6H6O7
MASS        190.0114
REACTION    R00268 R01899 R08201
PATHWAY     ko00020  Citrate cycle (TCA cycle)
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.42        6.4.1.7
DBLINKS     CAS: 1948-82-9
            PubChem: 7753
            ChEBI: 7815
            3DMET: B05012
            NIKKAJI: J13.032J
ATOM        13
            1   O6a O    19.0624   -9.0300
            2   C6a C    20.2749   -8.3300
            3   C1b C    21.4873   -9.0300
            4   C1c C    22.6997   -8.3300
            5   C5a C    23.9122   -9.0300
            6   C6a C    25.1246   -8.3300
            7   O6a O    26.3370   -9.0300
            8   O6a O    20.2749   -6.9302
            9   C6a C    22.6997   -6.9301
            10  O6a O    21.4725   -6.2215
            11  O6a O    23.8974   -6.2386
            12  O5a O    23.9122  -10.4297
            13  O6a O    25.1246   -6.9300
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 1
            8     4   9 1
            9     9  10 2
            10    9  11 1
            11    5  12 2
            12    6  13 2
///
ENTRY       C05380                      Compound
NAME        Nicotinurate;
            Nicotinuric acid;
            Nicotinylglycine
FORMULA     C8H8N2O3
MASS        180.0535
REACTION    R01723
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
DBLINKS     CAS: 583-08-4
            PubChem: 7754
            ChEBI: 7563
            3DMET: B00772
            NIKKAJI: J11.524J
ATOM        13
            1   C8y C    -0.8000    0.9345
            2   C5a C     0.5793    1.6276
            3   C8x C    -2.0345    1.6448
            4   C8x C    -0.8000   -0.4897
            5   N1b N     1.9414    0.9414
            6   O5a O     0.5621    2.7241
            7   C8x C    -3.2621    0.9345
            8   N5x N    -2.0345   -1.2000
            9   C1b C     1.5690   -0.4310
            10  C8x C    -3.2621   -0.4897
            11  C6a C     2.2793   -1.6586
            12  O6a O     1.5690   -2.8828
            13  O6a O     3.6966   -1.6552
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 2
            13    8  10 2
///
ENTRY       C05381                      Compound
NAME        3-Carboxy-1-hydroxypropyl-ThPP
FORMULA     C16H25N4O10P2S
MASS        527.0767
REACTION    R00621 R03316
PATHWAY     ko00020  Citrate cycle (TCA cycle)
ENZYME      1.2.4.2
DBLINKS     PubChem: 7755
            ChEBI: 1463
            NIKKAJI: J2.755.812G
ATOM        33
            1   N5y N    38.6053  -11.0408 #+
            2   C8y C    39.2459   -9.8004
            3   C8y C    39.5894  -12.0310
            4   C1b C    37.3938  -10.3478
            5   S2x S    40.6203  -10.0274
            6   C1c C    38.6168   -8.5540
            7   C8y C    40.8300  -11.4019
            8   C1a C    39.4320  -13.4112
            9   C8y C    36.1882  -11.0468
            10  C1b C    37.2309   -8.4726
            11  O1a O    39.3856   -7.3893
            12  C1b C    42.0705  -12.0426
            13  C8y C    36.1882  -12.4502
            14  C8x C    34.9652  -10.3536
            15  C1b C    43.2411  -11.2855
            16  N5x N    34.9652  -13.1667
            17  N1a N    37.3938  -13.1491
            18  N5x N    33.7655  -11.0468
            19  O2b O    44.4816  -11.9261
            20  C8y C    33.7655  -12.4502
            21  P1b P    45.6523  -11.1690
            22  C1a C    32.5599  -13.1491
            23  O2c O    46.8926  -11.8096
            24  O1c O    46.0074  -12.6366
            25  P1b P    48.0634  -11.0524
            26  O1c O    49.2980  -11.6874
            27  O1c O    48.4186  -12.5201
            28  O1c O    45.6523   -9.7733
            29  O1c O    48.0634   -9.6568
            30  C1b C    36.6019   -7.2187
            31  C6a C    35.1969   -7.1360
            32  O6a O    34.4291   -8.3020
            33  O6a O    34.5736   -5.8930
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 2
            13    9  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   23  25 1
            25   25  26 1
            26   25  27 1
            27    5   7 1
            28   18  20 1
            29   21  28 2
            30   25  29 2
            31   10  30 1
            32   30  31 1
            33   31  32 2
            34   31  33 1
///
ENTRY       C05382                      Compound
NAME        Sedoheptulose 7-phosphate;
            D-Sedoheptulose 7-phosphate;
            D-altro-Heptulose 7-phosphate;
            altro-Heptulose 7-phosphate
FORMULA     C7H15O10P
MASS        290.0403
REACTION    R01641 R01827 R01843 R01844 R01845 R05645 R06590 R06863
            R08575
PATHWAY     ko00030  Pentose phosphate pathway
            ko00540  Lipopolysaccharide biosynthesis
            ko00710  Carbon fixation in photosynthetic organisms
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.2.1.1         2.2.1.2         2.7.1.11        2.7.1.14
            3.1.3.11        3.1.3.37        5.-.-.-
DBLINKS     PubChem: 7756
            ChEBI: 15721
            3DMET: B05013
            NIKKAJI: J604.570G
ATOM        18
            1   C1c C    24.3978  -25.6190
            2   C1c C    24.3978  -27.0090
            3   C1c C    24.3978  -24.2222
            4   O1a O    25.7944  -25.6190
            5   C1c C    24.4485  -28.4058
            6   O1a O    25.7944  -27.0090
            7   C5a C    24.3978  -22.8322
            8   O1a O    23.0076  -24.2222
            9   C1b C    24.4485  -29.9112
            10  O1a O    25.7688  -28.4058
            11  C1b C    24.3978  -21.4354
            12  O5a O    25.7944  -22.8322
            13  O2b O    25.5830  -30.6095
            14  O1a O    25.6086  -20.7436
            15  P1b P    26.9732  -30.6095
            16  O1c O    26.9732  -29.2193
            17  O1c O    28.3634  -30.6095
            18  O1c O    26.9732  -32.0061
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
///
ENTRY       C05383                      Compound
NAME        Aminosugars
COMMENT     generic compound
REACTION    R04299
DBLINKS     PubChem: 7757
            ChEBI: 28963
///
ENTRY       C05385                      Compound
NAME        D-Glucuronate 1-phosphate;
            1-Phospho-alpha-D-glucuronate
FORMULA     C6H11O10P
MASS        274.009
REACTION    R01381 R01476
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
            ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.1.43        2.7.7.44
DBLINKS     PubChem: 7759
            ChEBI: 28547
            3DMET: B05014
            NIKKAJI: J294.575D
ATOM        17
            1   C1y C    26.3190  -25.5859
            2   O2x O    25.1075  -24.8809
            3   C1y C    26.3190  -26.9897
            4   O2b O    27.5306  -24.8868
            5   C1y C    23.8957  -25.5859
            6   C1y C    25.1075  -27.6830
            7   O1a O    27.5306  -27.6830
            8   P1b P    28.8823  -25.1016
            9   C1y C    23.8957  -26.9897
            10  C6a C    22.6842  -24.8809
            11  O1a O    25.1075  -29.0868
            12  O1c O    29.0498  -23.2068
            13  O1c O    29.5778  -26.5761
            14  O1c O    30.4223  -24.9597
            15  O1a O    22.6842  -27.6887
            16  O6a O    21.4667  -25.5859
            17  O6a O    22.6842  -23.4888
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16   10  17 2
            17    6   9 1
///
ENTRY       C05386                      Compound
NAME        GDP-6-deoxy-L-mannose;
            GDP-L-rhamnose
FORMULA     C16H25N5O15P2
MASS        589.0822
DBLINKS     PubChem: 7760
            ChEBI: 27886
            3DMET: B01852
ATOM        38
            1   N4y N    29.5606  -14.7809
            2   C8y C    28.2420  -14.3647
            3   C1y C    28.9424  -17.0713
            4   C8x C    30.3682  -13.6769
            5   C8y C    28.2420  -12.9765
            6   N5x N    27.0369  -15.0649
            7   O2x O    27.8067  -16.2511
            8   C1y C    28.5259  -18.3583
            9   N5x N    29.5670  -12.5539
            10  C8y C    27.0369  -12.2889
            11  C8y C    25.8509  -14.3647
            12  C1y C    26.7089  -17.0461
            13  C1y C    27.1505  -18.3583
            14  O1a O    29.3398  -19.4626
            15  N4x N    25.8509  -12.9765
            16  O5x O    27.0369  -10.9198
            17  N1a N    24.6583  -15.0461
            18  C1b C    25.3966  -16.6297
            19  O1a O    26.3620  -19.4752
            20  O2b O    24.2040  -17.3048
            21  P1b P    22.8351  -17.3048
            22  O2c O    21.4595  -17.3048
            23  O1c O    22.8160  -18.6738
            24  O1c O    22.8413  -15.9357
            25  P1b P    20.0905  -17.3048
            26  O2b O    18.7150  -17.3110
            27  O1c O    20.0715  -18.7307
            28  O1c O    20.0968  -15.9357
            29  C1y C    17.5290  -17.9924
            30  C1y C    17.5290  -19.3616
            31  O2x O    16.3302  -17.3110
            32  C1y C    16.3302  -20.0493
            33  O1a O    18.7150  -20.0493
            34  C1y C    15.1378  -17.9924
            35  C1y C    15.1378  -19.3616
            36  O1a O    16.3364  -21.4247
            37  C1a C    13.9642  -17.3110
            38  O1a O    13.9642  -20.0493
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   29  26 1 #Down
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Down
            36   34  37 1 #Down
            37   35  38 1 #Up
            38    5   9 1
            39   11  15 1
            40   12  13 1
            41   34  35 1
///
ENTRY       C05392                      Compound
NAME        Oligouronide with 4-deoxy-alpha-L-erythro-hex-4-enopyranuronosyl
            group
FORMULA     C6H8O6(C6H8O6)n
REMARK      Same as: D02324 G00316 G02561 G07287 G07471
COMMENT     delta-Dimer (n=1)
REACTION    R03706
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      4.2.2.3         4.2.2.11
DBLINKS     PubChem: 7762
ATOM        24
            1   C1y C    29.2797  -22.0500
            2   C1y C    29.2797  -20.6500
            3   O2x O    30.4922  -22.7500
            4   C1y C    31.7046  -22.0500
            5   C1y C    31.7046  -20.6500
            6   C1y C    30.4922  -19.9500
            7   O1a O    30.4922  -18.5503
            8   O1a O    32.9211  -19.9477
            9   O1a O    36.0011  -22.8223
            10  C6a C    28.0526  -22.7586
            11  O6a O    26.8496  -21.8541
            12  O6a O    28.0528  -24.1499
            13  C2y C    20.4400  -20.6500
            14  C2x C    20.4400  -22.0500
            15  C1y C    21.6524  -22.7500
            16  C1y C    22.8649  -22.0500
            17  C1y C    22.8649  -20.6500
            18  O2x O    21.6524  -19.9500
            19  C6a C    19.2276  -19.9500
            20  O1a O    21.6524  -24.1498
            21  O6a O    18.0321  -20.6404
            22  O6a O    19.2275  -18.5502
            23  O1a O    24.0960  -22.9710
            24  O2a O    27.5073  -20.0900
BOND        25
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   6 1
            7     6   7 1 #Down
            8     5   8 1 #Down
            9     4   9 1 #Down
            10    1  10 1 #Either
            11   10  11 1
            12   10  12 2
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  18 1
            19   13  19 1
            20   15  20 1 #Up
            21   19  21 2
            22   19  22 1
            23   16  23 1 #Up
            24   17  24 1 #Up
            25    2  24 1 #Up
BRACKET     1    25.9000  -23.1700   25.9000  -19.0400
            1    34.2300  -19.7400   34.2300  -23.8700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8  10  11  12  24
  REPEAT    1
///
ENTRY       C05393                      Compound
NAME        3-Deoxy-D-manno-octulosono-lipid(A)
DBLINKS     PubChem: 7763
///
ENTRY       C05394                      Compound
NAME        3-Keto-beta-D-galactose
FORMULA     C6H10O6
MASS        178.0477
REACTION    R04783 R06144
ENZYME      3.2.1.23
DBLINKS     PubChem: 7764
            ChEBI: 27453
            NIKKAJI: J2.369.908G
ATOM        12
            1   C1y C    -0.4966    0.4793
            2   C1y C    -0.4966   -0.2690
            3   O2x O     0.1517    0.8517
            4   C1b C    -1.1379    0.8517
            5   C5x C     0.1517   -0.6483
            6   O1a O    -1.1379   -0.6483
            7   C1y C     0.8069    0.4793
            8   O1a O    -1.7138    0.3690
            9   C1y C     0.8069   -0.2690
            10  O5x O     0.1517   -1.3966
            11  O1a O     1.4586    0.8517
            12  O1a O     1.4586   -0.6483
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C05396                      Compound
NAME        Lactose 6-phosphate
FORMULA     C12H23O14P
MASS        422.0825
REMARK      Same as: G10517
REACTION    R03256 R04393
PATHWAY     ko00052  Galactose metabolism
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.7.1.69        3.2.1.23        3.2.1.85
DBLINKS     PubChem: 7765
            3DMET: B05015
            NIKKAJI: J2.755.851H
ATOM        27
            1   C1y C     1.5448    0.5931
            2   C1y C     1.5448    1.4207
            3   O2a O     0.8276    0.1828
            4   C1y C     2.2552    0.1828
            5   O2x O     2.2552    1.8379
            6   C1b C     0.8276    1.8379
            7   C1y C     0.1069   -0.2345
            8   C1y C     2.9793    0.5931
            9   O1a O     2.2552   -0.6448
            10  C1y C     2.9793    1.4207
            11  O1a O     0.1966    1.2966
            12  O2x O    -0.6138    0.1828
            13  C1y C     0.1069   -1.0621
            14  O1a O     3.6897    0.1828
            15  O1a O     3.6897    1.8379
            16  C1y C    -1.3276   -0.2345
            17  C1y C    -0.6138   -1.4759
            18  O1a O     0.8241   -1.4759
            19  C1y C    -1.3276   -1.0621
            20  C1b C    -2.0414    0.1828
            21  O1a O    -0.6103   -2.3034
            22  O1a O    -2.0414   -1.4759
            23  O2b O    -2.6724   -0.3552
            24  P1b P    -3.5000   -0.3552
            25  O1c O    -3.5069   -1.1793
            26  O1c O    -4.3276   -0.3552
            27  O1c O    -3.5069    0.4724
BOND        28
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Either
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27    8  10 1
            28   17  19 1
///
ENTRY       C05399                      Compound
NAME        Melibiitol;
            6-O-alpha-D-Galactosyl-D-glucitol
FORMULA     C12H24O11
MASS        344.1319
REACTION    R02926
PATHWAY     ko00052  Galactose metabolism
ENZYME      3.2.1.22
DBLINKS     PubChem: 7766
            ChEBI: 27527
            3DMET: B01853
            NIKKAJI: J15.208K
ATOM        23
            1   C1y C    30.7300  -20.6500
            2   C1y C    30.7300  -22.0500
            3   O2x O    31.9900  -19.9500
            4   C1b C    29.5400  -19.9500
            5   C1y C    31.9900  -22.7500
            6   O1a O    29.5400  -22.7500
            7   C1y C    33.1800  -20.6500
            8   O1a O    28.3500  -20.6500
            9   C1y C    33.1800  -22.0500
            10  O1a O    31.9900  -24.1500
            11  O2a O    34.4400  -19.9500
            12  O1a O    34.3700  -22.7500
            13  C1b C    41.6500  -19.9500
            14  C1c C    40.4600  -20.6500
            15  C1c C    39.2700  -19.9500
            16  O1a O    40.4600  -22.0500
            17  C1c C    38.0100  -20.6500
            18  O1a O    39.2700  -18.5500
            19  C1c C    36.8200  -19.9500
            20  O1a O    38.0100  -22.0500
            21  C1b C    35.6300  -20.6500
            22  O1a O    36.8200  -18.5500
            23  O1a O    42.8624  -20.6500
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    9  12 1 #Down
            12    7   9 1
            13   13  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   15  17 1
            17   15  18 1 #Down
            18   17  19 1
            19   17  20 1 #Down
            20   19  21 1
            21   19  22 1 #Up
            22   21  11 1
            23   13  23 1
///
ENTRY       C05400                      Compound
NAME        Epimelibiose;
            6-O-(alpha-D-Galactopyranosyl)-D-mannopyranose
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: G10529
REACTION    R01329
PATHWAY     ko00052  Galactose metabolism
ENZYME      3.2.1.22
DBLINKS     CAS: 17296-19-4
            PubChem: 7767
            ChEBI: 4808
            3DMET: B01854
            NIKKAJI: J92.817H
ATOM        23
            1   C1y C    25.9820  -20.2825
            2   O2x O    24.7687  -19.5769
            3   O2a O    27.1951  -19.5826
            4   C1y C    25.9820  -21.6883
            5   C1y C    23.5497  -20.2825
            6   C1b C    28.4081  -18.8827
            7   C1y C    24.7687  -22.3823
            8   O1a O    27.1891  -22.3823
            9   C1y C    23.5497  -21.6883
            10  C1b C    22.3423  -19.5886
            11  C1y C    29.6155  -19.5769
            12  O1a O    24.7746  -23.7821
            13  O1a O    22.3423  -22.3880
            14  O1a O    21.1350  -20.2825
            15  C1y C    29.6155  -20.9825
            16  O2x O    30.8345  -18.8770
            17  C1y C    30.8345  -21.6824
            18  O1a O    28.4081  -21.6824
            19  C1y C    32.0418  -19.5769
            20  C1y C    32.0418  -20.9825
            21  O1a O    30.8345  -23.0763
            22  O1a O    33.2609  -18.8770
            23  O1a O    33.2551  -21.6824
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Up
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   19  22 1 #Either
            22   20  23 1 #Up
            23    7   9 1
            24   19  20 1
///
ENTRY       C05401                      Compound
NAME        3-beta-D-Galactosyl-sn-glycerol;
            Galactosylglycerol
FORMULA     C9H18O8
MASS        254.1002
REACTION    R01104 R03467 R03616 R04471
PATHWAY     ko00052  Galactose metabolism
            ko00561  Glycerolipid metabolism
ENZYME      3.1.1.26        3.2.1.22        3.2.1.-
DBLINKS     PubChem: 7768
            ChEBI: 15754
            KNApSAcK: C00019351
            PDB-CCD: RGG
            3DMET: B05016
            NIKKAJI: J362.297E
ATOM        17
            1   C1y C    24.1093  -20.3266
            2   C1y C    24.1093  -21.7272
            3   O2x O    25.3231  -19.5797
            4   C1b C    22.8955  -19.6264
            5   C1y C    25.3231  -22.3807
            6   O1a O    22.8955  -22.3807
            7   C1y C    26.5369  -20.3266
            8   C1y C    26.5369  -21.7272
            9   O1a O    25.3231  -23.7813
            10  O2a O    27.7507  -19.5797
            11  O1a O    27.7507  -22.3807
            12  O1a O    21.6817  -20.3266
            13  O1a O    32.6058  -19.5797
            14  C1b C    31.3920  -18.8794
            15  C1c C    30.1782  -19.5797
            16  C1b C    28.9644  -18.8794
            17  O1a O    30.1782  -20.9802
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     7  10 1 #Up
            10    8  11 1 #Down
            11    7   8 1
            12    4  12 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1 #Up
            17   16  10 1
///
ENTRY       C05402                      Compound
NAME        Melibiose;
            6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose;
            D-Gal-alpha1->6D-Glucose
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: G01275
REACTION    R01101 R02410 R05549
PATHWAY     ko00052  Galactose metabolism
ENZYME      3.2.1.22        3.2.1.26
DBLINKS     CAS: 585-99-9
            PubChem: 7769
            ChEBI: 28053
            KNApSAcK: C00001142
            3DMET: B05017
            NIKKAJI: J6.735K
ATOM        23
            1   C1y C    -0.8517    0.3241
            2   O2x O    -1.5310    0.7103
            3   O2a O    -0.1793    0.7172
            4   C1y C    -0.8517   -0.4552
            5   C1y C    -2.2069    0.3241
            6   C1b C     0.4931    1.1069
            7   C1y C    -1.5310   -0.8448
            8   O1a O    -0.1759   -0.8448
            9   C1y C    -2.2069   -0.4552
            10  C1b C    -2.8690    0.7103
            11  C1y C     1.1690    0.7172
            12  O1a O    -1.5310   -1.6241
            13  O1a O    -2.8690   -0.8448
            14  O1a O    -3.4655    0.2103
            15  C1y C     1.1690   -0.0586
            16  O2x O     1.8379    1.1069
            17  C1y C     1.8379   -0.4483
            18  O1a O     0.4966   -0.4448
            19  C1y C     2.5172    0.7207
            20  C1y C     2.5172   -0.0586
            21  O1a O     1.8379   -1.2276
            22  O1a O     3.1966    1.1138
            23  O1a O     3.1931   -0.4483
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Up
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   19  22 1 #Either
            22   20  23 1 #Down
            23    7   9 1
            24   19  20 1
///
ENTRY       C05403                      Compound
NAME        3-Ketolactose
FORMULA     C12H20O11
MASS        340.1006
REMARK      Same as: G10531
REACTION    R01680 R04783
ENZYME      1.1.99.13       3.2.1.23
DBLINKS     PubChem: 7770
            NIKKAJI: J680.764J
ATOM        23
            1   C1y C     0.9000    0.5310
            2   C1y C     0.9000    1.3586
            3   O2a O     0.1828    0.1207
            4   C1y C     1.6103    0.1207
            5   O2x O     1.6103    1.7759
            6   C1b C     0.1828    1.7759
            7   C1y C    -0.5379   -0.2966
            8   C1y C     2.3310    0.5310
            9   O1a O     1.6103   -0.7069
            10  C1y C     2.3310    1.3586
            11  O1a O    -0.4483    1.2379
            12  O2x O    -1.2586    0.1207
            13  C1y C    -0.5379   -1.1241
            14  O1a O     3.0448    0.1207
            15  O1a O     3.0448    1.7759
            16  C1y C    -1.9724   -0.2966
            17  C5x C    -1.2586   -1.5379
            18  O1a O     0.1793   -1.5379
            19  C1y C    -1.9724   -1.1241
            20  C1b C    -2.6862    0.1207
            21  O5x O    -1.2552   -2.3655
            22  O1a O    -2.6862   -1.5379
            23  O1a O    -3.3172   -0.4172
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Either
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 2
            21   19  22 1 #Up
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       C05404                      Compound
NAME        D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose;
            D-Gal-alpha1->6D-Gal-alpha1->6D-Glucose;
            Manninotriose
FORMULA     C18H32O16
MASS        504.169
REMARK      Same as: G00501
REACTION    R03635 R05549
PATHWAY     ko00052  Galactose metabolism
ENZYME      3.2.1.22        3.2.1.26
DBLINKS     CAS: 13382-86-0
            PubChem: 7771
            3DMET: B05018
            NIKKAJI: J396.387J
ATOM        34
            1   C1y C    -0.5448    0.5552
            2   O2x O     0.1724    0.9690
            3   C1b C    -1.2586    0.9690
            4   C1y C    -0.5448   -0.2690
            5   C1y C     0.8828    0.5552
            6   O2a O    -1.9724    0.5586
            7   C1y C     0.1724   -0.6828
            8   O1a O    -1.2586   -0.6828
            9   O2a O     1.5966    0.9655
            10  C1y C     0.8828   -0.2690
            11  C1y C    -2.6931    0.1448
            12  O1a O     0.1724   -1.5069
            13  C1b C     2.3069    1.3793
            14  O1a O     1.5966   -0.6793
            15  O2x O    -3.4034    0.5552
            16  C1y C    -2.6931   -0.6828
            17  C1y C     3.0241    0.9724
            18  C1y C    -4.1207    0.1448
            19  C1y C    -3.4034   -1.0931
            20  O1a O    -1.9759   -1.0931
            21  C1y C     3.0276    0.1483
            22  O2x O     3.7345    1.3862
            23  C1y C    -4.1207   -0.6828
            24  C1b C    -4.8345    0.5552
            25  O1a O    -3.4034   -1.9172
            26  C1y C     3.7414   -0.2621
            27  O1a O     2.3138   -0.2690
            28  C1y C     4.4517    0.9759
            29  O1a O    -4.8345   -1.0931
            30  O1a O    -5.5483    0.1448
            31  C1y C     4.4552    0.1517
            32  O1a O     3.7414   -1.0862
            33  O1a O     5.1655    1.3931
            34  O1a O     5.1724   -0.2586
BOND        36
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Down
            9     5  10 1
            10   11   6 1 #Down
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1 #Down
            14   11  15 1
            15   11  16 1
            16   17  13 1 #Up
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   21  27 1 #Down
            27   22  28 1
            28   23  29 1 #Up
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   28  33 1 #Either
            33   31  34 1 #Down
            34    7  10 1
            35   19  23 1
            36   28  31 1
///
ENTRY       C05405                      Compound
NAME        L-Arabinono-1,5-lactone
FORMULA     C5H8O5
MASS        148.0372
DBLINKS     PubChem: 7772
            NIKKAJI: J2.364.988H
ATOM        10
            1   C1y C     4.5557  -12.5533
            2   C1y C     5.2707  -12.1434
            3   C1y C     3.8366  -12.1434
            4   O1a O     4.5447  -13.3842
            5   C7x C     5.2707  -11.3083
            6   O1a O     5.9822  -12.5533
            7   C1x C     3.8366  -11.3083
            8   O1a O     3.1141  -12.5499
            9   O7x O     4.5557  -10.8949
            10  O6a O     5.9822  -10.8915
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 2
            10    7   9 1
///
ENTRY       C05406                      Compound
NAME        5-Hydroxy-2,4-dioxopentanoate
FORMULA     C5H6O5
MASS        146.0215
REACTION    R01335 R04375
PATHWAY     ko00053  Ascorbate and aldarate metabolism
ENZYME      1.1.1.-         3.7.1.-
DBLINKS     PubChem: 7773
            NIKKAJI: J2.755.853D
ATOM        10
            1   O6a O    18.6900  -19.6000
            2   C6a C    19.9024  -20.3000
            3   C5a C    21.1149  -19.6000
            4   C1b C    22.3273  -20.3000
            5   C5a C    23.5397  -19.6000
            6   C1b C    24.7522  -20.3000
            7   O1a O    25.9646  -19.6000
            8   O6a O    19.9024  -21.7000
            9   O5a O    21.1149  -18.2000
            10  O5a O    23.5397  -18.2000
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     3   9 2
            9     5  10 2
///
ENTRY       C05407                      Compound
NAME        2-Dehydro-3-deoxy-D-alabinonate
DBLINKS     PubChem: 7774
            NIKKAJI: J1.965.898H
///
ENTRY       C05410                      Compound
NAME        Gulono-1,4-lactone
FORMULA     C6H10O6
MASS        178.0477
DBLINKS     PubChem: 7776
            NIKKAJI: J206.919I
ATOM        12
            1   C1y C    -0.0207   -0.4069
            2   C1y C    -0.1172    0.4448
            3   O7x O     1.1793   -0.3034
            4   C1c C    -0.7655   -0.6793
            5   C1y C     0.5345    0.8207
            6   O1a O    -0.7655    0.8207
            7   C7x C     1.1828    0.4448
            8   C1b C    -0.7655   -1.4276
            9   O1a O    -1.4138   -0.3034
            10  O1a O     0.5345    1.5724
            11  O6a O     1.8310    0.8241
            12  O1a O    -1.4138   -1.8035
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 2
            11    8  12 1
            12    5   7 1
///
ENTRY       C05411                      Compound
NAME        L-Xylonate
FORMULA     C5H10O6
MASS        166.0477
REACTION    R04515
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
ENZYME      4.1.1.-
DBLINKS     PubChem: 7777
            ChEBI: 48092
            3DMET: B05019
            NIKKAJI: J2.367.490D
ATOM        11
            1   C1c C    20.6127  -18.3762
            2   C1c C    20.6089  -19.7645
            3   C1c C    20.5501  -16.9879
            4   O1a O    19.2281  -18.3762
            5   C6a C    20.6053  -21.1527
            6   O1a O    22.1301  -19.7459
            7   C1b C    20.5537  -15.6033
            8   O1a O    21.9346  -16.9879
            9   O6a O    19.4016  -21.8394
            10  O6a O    21.8052  -21.8468
            11  O1a O    21.7537  -14.9055
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
///
ENTRY       C05412                      Compound
NAME        L-Lyxonate
FORMULA     C5H10O6
MASS        166.0477
REACTION    R04784
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00053  Ascorbate and aldarate metabolism
ENZYME      4.1.1.-
DBLINKS     PubChem: 7778
            3DMET: B05020
            NIKKAJI: J237.995C
ATOM        11
            1   C1c C    20.6686  -18.3733
            2   C1c C    20.6649  -19.7705
            3   C1c C    20.6724  -16.9723
            4   O1a O    19.2677  -18.3733
            5   C6a C    20.6611  -21.1716
            6   O1a O    19.2639  -19.7705
            7   C1b C    20.6760  -15.5713
            8   O1a O    22.0733  -16.9723
            9   O6a O    19.4465  -21.8683
            10  O6a O    21.8684  -21.8758
            11  O1a O    21.8870  -14.8708
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
///
ENTRY       C05413                      Compound
NAME        Phytoene
FORMULA     C40H64
MASS        544.5008
REMARK
REACTION    R04786 R07270 R07916
PATHWAY     ko00906  Carotenoid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.99.-       2.5.1.32
DBLINKS     PubChem: 7779
            ChEBI: 8191
            LIPIDMAPS: LMPR01070254
            LipidBank: VCA1001
            3DMET: B00773
            NIKKAJI: J14.118F
ATOM        40
            1   C1a C     7.7700  -11.4100
            2   C2c C     8.9824  -10.7100
            3   C2b C    10.1949  -11.4100
            4   C1b C    11.4073  -10.7100
            5   C1b C    12.6197  -11.4100
            6   C2c C    13.8322  -10.7100
            7   C2b C    15.0446  -11.4100
            8   C1b C    16.2570  -10.7100
            9   C1b C    17.4695  -11.4100
            10  C2c C    18.6819  -10.7100
            11  C2b C    19.8944  -11.4100
            12  C1b C    21.1068  -10.7100
            13  C1b C    22.3192  -11.4100
            14  C2c C    23.5317  -10.7100
            15  C2b C    24.7441  -11.4100
            16  C2b C    25.9565  -10.7100
            17  C2b C    27.1690  -11.4100
            18  C2b C    28.3814  -10.7100
            19  C2c C    29.5938  -11.4100
            20  C1b C    30.8063  -10.7100
            21  C1b C    32.0187  -11.4100
            22  C2b C    33.2311  -10.7100
            23  C2c C    34.4436  -11.4100
            24  C1b C    35.6560  -10.7100
            25  C1b C    36.8685  -11.4100
            26  C2b C    38.0809  -10.7100
            27  C2c C    39.2933  -11.4100
            28  C1b C    40.5058  -10.7100
            29  C1b C    41.7182  -11.4100
            30  C2b C    42.9306  -10.7100
            31  C1a C     8.9824   -9.3102
            32  C1a C    13.8322   -9.3103
            33  C1a C    18.6819   -9.3100
            34  C1a C    23.5317   -9.3100
            35  C1a C    29.5938  -12.8099
            36  C1a C    34.4436  -12.8100
            37  C1a C    39.2933  -12.8098
            38  C2c C    44.1275  -11.4012
            39  C1a C    45.3155  -10.7153
            40  C1a C    44.1276  -12.8097
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30    2  31 1
            31    6  32 1
            32   10  33 1
            33   14  34 1
            34   19  35 1
            35   23  36 1
            36   27  37 1
            37   30  38 2
            38   38  39 1
            39   38  40 1
///
ENTRY       C05414                      Compound
NAME        Phytofluene
FORMULA     C40H62
MASS        542.4852
REMARK
REACTION    R04786 R04787
PATHWAY     ko00906  Carotenoid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.99.-
DBLINKS     PubChem: 7780
            ChEBI: 28129
            3DMET: B00774
            NIKKAJI: J6.385A
ATOM        40
            1   C1a C     6.7255   -9.8780
            2   C2c C     7.9387   -9.1775
            3   C2b C     9.1521   -9.8780
            4   C1b C    10.3653   -9.1775
            5   C1b C    11.5786   -9.8780
            6   C2c C    12.7919   -9.1775
            7   C2b C    14.0052   -9.8780
            8   C1b C    15.2184   -9.1775
            9   C1b C    16.4318   -9.8780
            10  C2c C    17.6450   -9.1775
            11  C2b C    18.8584   -9.8780
            12  C2b C    20.0717   -9.1775
            13  C2b C    21.2849   -9.8780
            14  C2c C    22.4983   -9.1775
            15  C2b C    23.7115   -9.8780
            16  C2b C    24.9248   -9.1775
            17  C2b C    26.1381   -9.8780
            18  C2b C    27.3514   -9.1775
            19  C2c C    28.5646   -9.8780
            20  C1b C    29.7780   -9.1775
            21  C1b C    30.9912   -9.8780
            22  C2b C    32.2045   -9.1775
            23  C2c C    33.4178   -9.8780
            24  C1b C    34.6311   -9.1775
            25  C1b C    35.8444   -9.8780
            26  C2b C    37.0577   -9.1775
            27  C2c C    38.2709   -9.8780
            28  C1b C    39.4843   -9.1775
            29  C1b C    40.6976   -9.8780
            30  C2b C    41.9108   -9.1775
            31  C1a C     7.9387   -7.7768
            32  C1a C    12.7919   -7.7769
            33  C1a C    17.6450   -7.7766
            34  C1a C    22.4983   -7.7766
            35  C1a C    28.5646  -11.2789
            36  C1a C    33.4178  -11.2790
            37  C1a C    38.2709  -11.2788
            38  C2c C    43.1086   -9.8692
            39  C1a C    44.2974   -9.1828
            40  C1a C    43.1087  -11.2787
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30    2  31 1
            31    6  32 1
            32   10  33 1
            33   14  34 1
            34   19  35 1
            35   23  36 1
            36   27  37 1
            37   30  38 2
            38   38  39 1
            39   38  40 1
///
ENTRY       C05416                      Compound
NAME        5-Cholestene;
            Cholest-5-ene
FORMULA     C27H46
MASS        370.36
REACTION    R04789 R04790
ENZYME      1.14.13.-
DBLINKS     CAS: 570-74-1
            PubChem: 7781
            ChEBI: 28810
            NIKKAJI: J79.660C
ATOM        27
            1   C1y C    -0.6379   -0.7690
            2   C1y C     0.0759   -0.3552
            3   C1y C    -1.3552   -0.3552
            4   C1x C    -0.6379   -1.6035
            5   C1z C     0.0759    0.4759
            6   C1x C     0.8621   -0.6103
            7   C1z C    -2.0690   -0.7690
            8   C1x C    -1.3552    0.4759
            9   C2x C    -1.3552   -2.0138
            10  C1y C     0.8621    0.7345
            11  C1x C    -0.6379    0.8862
            12  C1a C     0.2517    1.2897
            13  C1x C     1.3345    0.0655
            14  C2y C    -2.0690   -1.6035
            15  C1x C    -2.7862   -0.3552
            16  C1a C    -2.0690    0.0655
            17  C1c C     1.1276    1.5276
            18  C1x C    -2.7862   -2.0138
            19  C1x C    -3.5000   -0.7690
            20  C1b C     1.9310    1.6897
            21  C1a C     0.5655    2.1552
            22  C1x C    -3.5000   -1.6035
            23  C1b C     2.4724    1.0724
            24  C1b C     3.2690    1.2241
            25  C1c C     3.8000    0.5931
            26  C1a C     3.5138   -0.1828
            27  C1a C     4.6172    0.7448
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 1
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27    8  11 1
            28    9  14 2
            29   10  13 1 #Up
            30   19  22 1
///
ENTRY       C05417                      Compound
NAME        5,6beta-Epoxy-5beta-cholestane
FORMULA     C27H46O
MASS        386.3549
REACTION    R04789 R04791
ENZYME      1.14.13.-       3.3.2.-
DBLINKS     PubChem: 7782
            NIKKAJI: J2.755.870D
ATOM        28
            1   C1z C    -2.9172   -3.0621
            2   C1z C    -2.9172   -1.7862
            3   C1y C    -1.8138   -3.7103
            4   O2x O    -3.0207   -4.3483
            5   C1x C    -4.0207   -3.7103
            6   C1y C    -1.8138   -1.1310
            7   C1x C    -4.0207   -1.1310
            8   C1a C    -2.9035   -0.5517
            9   C1x C    -0.6828   -3.0621
            10  C1x C    -5.1241   -3.0621
            11  C1y C    -0.6828   -1.7862
            12  C1x C    -1.8345    0.1552
            13  C1x C    -5.1241   -1.7862
            14  C1y C     0.4207   -1.1310
            15  C1x C    -0.6828    0.7586
            16  C1z C     0.4207    0.1034
            17  C1x C     1.6241   -1.5483
            18  C1y C     1.5862    0.5517
            19  C1a C     0.4000    1.4621
            20  C1x C     2.3138   -0.4793
            21  C1c C     1.9517    1.7724
            22  C1b C     3.2034    2.0621
            23  C1a C     1.0517    2.7034
            24  C1b C     3.5862    3.3000
            25  C1b C     4.8759    3.6138
            26  C1c C     5.2379    4.8690
            27  C1a C     4.3724    5.7793
            28  C1a C     6.5103    5.1586
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 1 #Up
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 1 #Down
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28    3   4 1
            29    9  11 1
            30   10  13 1
            31   15  16 1
            32   18  20 1 #Up
///
ENTRY       C05418                      Compound
NAME        Cholesterol-5beta,6beta-epoxide;
            5beta,6beta-Epoxycholestan-3beta-ol;
            5,6beta-Epoxy-5beta-cholestan-3beta-ol
FORMULA     C27H46O2
MASS        402.3498
REACTION    R01453 R04792
ENZYME      1.14.13.-       3.3.2.11
DBLINKS     CAS: 4025-59-6
            PubChem: 7783
            ChEBI: 28164
            LipidBank: SST9036
            NIKKAJI: J362.555I
ATOM        29
            1   C1z C    -1.7759   -1.6310
            2   C1z C    -1.7759   -0.8241
            3   C1y C    -1.0724   -2.0345
            4   O2x O    -1.7931   -2.4035
            5   C1x C    -2.4690   -2.0345
            6   C1y C    -1.0724   -0.4207
            7   C1x C    -2.4690   -0.4207
            8   C1a C    -1.7828   -0.0138
            9   C1x C    -0.3759   -1.6310
            10  C1y C    -3.1724   -1.6310
            11  C1y C    -0.3724   -0.8241
            12  C1x C    -1.0724    0.3897
            13  C1x C    -3.1724   -0.8241
            14  O1a O    -3.8759   -2.0379
            15  C1y C     0.3310   -0.4207
            16  C1x C    -0.3724    0.7931
            17  C1z C     0.3310    0.3897
            18  C1x C     1.7310   -0.4207
            19  C1y C     1.0345    0.7931
            20  C1a C     0.3276    1.1966
            21  C1x C     1.7310    0.3897
            22  C1c C     1.0345    1.6000
            23  C1b C     1.7517    2.0138
            24  C1a C     0.3207    2.0138
            25  C1b C     2.4655    1.6000
            26  C1b C     3.1793    2.0103
            27  C1c C     3.8931    1.5966
            28  C1a C     4.6069    2.0103
            29  C1a C     3.8931    0.7724
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13   10  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   17  20 1 #Up
            20   18  21 1
            21   19  22 1
            22   22  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    3   4 1 #Up
            30    9  11 1
            31   10  13 1
            32   16  17 1
            33   19  21 1
///
ENTRY       C05421                      Compound
NAME        15-cis-Phytoene
FORMULA     C40H64
MASS        544.5008
REMARK
REACTION    R04218 R07510
ENZYME      1.14.99.-       2.5.1.32
DBLINKS     PubChem: 7785
            ChEBI: 27787
            LIPIDMAPS: LMPR01070255
            KNApSAcK: C00000905
            3DMET: B00775
            NIKKAJI: J39.585D
ATOM        40
            1   C1a C     7.7000  -12.1100
            2   C2c C     8.9124  -11.4100
            3   C2b C    10.1249  -12.1100
            4   C1b C    11.3373  -11.4100
            5   C1b C    12.5497  -12.1100
            6   C2c C    13.7622  -11.4100
            7   C2b C    14.9746  -12.1100
            8   C1b C    16.1870  -11.4100
            9   C1b C    17.3995  -12.1100
            10  C2c C    18.6119  -11.4100
            11  C2b C    19.8244  -12.1100
            12  C1b C    21.0368  -11.4100
            13  C1b C    22.2492  -12.1100
            14  C2c C    23.4617  -11.4100
            15  C2b C    24.6741  -12.1100
            16  C2b C    25.8865  -11.4100
            17  C1a C     8.9124  -10.0102
            18  C1a C    13.7622  -10.0103
            19  C1a C    18.6119  -10.0100
            20  C1a C    23.4617  -10.0100
            21  C2b C    27.2865  -11.4100
            22  C2b C    28.5124  -12.1100
            23  C2c C    29.7249  -11.4100
            24  C1b C    30.9373  -12.1100
            25  C1b C    32.1497  -11.4100
            26  C2b C    33.3622  -12.1100
            27  C2c C    34.5746  -11.4100
            28  C1b C    35.7870  -12.1100
            29  C1b C    36.9995  -11.4100
            30  C2b C    38.2119  -12.1100
            31  C2c C    39.4244  -11.4100
            32  C1a C    29.7249  -10.0102
            33  C1a C    34.5746  -10.0100
            34  C1b C    40.6260  -12.1038
            35  C1a C    39.4244  -10.0101
            36  C1b C    41.8124  -11.4100
            37  C2b C    43.0249  -12.1100
            38  C2c C    44.2373  -11.4100
            39  C1a C    45.4518  -12.1112
            40  C1a C    44.2373  -10.0100
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16    2  17 1
            17    6  18 1
            18   10  19 1
            19   14  20 1
            20   16  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31   23  32 1
            32   27  33 1
            33   31  34 1
            34   31  35 1
            35   34  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   38  40 1
///
ENTRY       C05422                      Compound
NAME        Dehydroascorbate;
            Dehydroascorbic acid;
            L-Dehydroascorbate;
            L-Dehydroascorbic acid
FORMULA     C6H6O6
MASS        174.0164
REACTION    R00068 R00644 R01108 R02535 R03185 R03186 R03912 R04785
            R07178 R07179 R07214 R07679 R08358
PATHWAY     ko00053  Ascorbate and aldarate metabolism
            ko00480  Glutathione metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.2.3         1.8.5.1         1.10.3.3        1.10.99.3
            1.11.1.11       1.14.17.1       1.14.17.3       1.14.17.4
            3.1.1.17
DBLINKS     CAS: 490-83-5
            PubChem: 7786
            ChEBI: 27956
            KNApSAcK: C00007380
            3DMET: B01855
            NIKKAJI: J12.580F
ATOM        12
            1   C1y C    38.4409  -17.5007
            2   C5x C    38.8887  -18.8209
            3   O7x O    39.5750  -16.6863
            4   C5x C    40.2904  -18.8209
            5   C7x C    40.7092  -17.5181
            6   O5x O    41.1221  -19.9493
            7   O6a O    41.6921  -16.5235
            8   C1c C    37.2342  -16.8040
            9   C1b C    36.0273  -17.5007
            10  O5x O    38.0734  -19.9586
            11  O1a O    37.2339  -15.3938
            12  O1a O    34.7946  -16.7891
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 2
            7     4   5 1
            8     1   8 1
            9     8   9 1
            10    2  10 2
            11    8  11 1 #Down
            12    9  12 1
///
ENTRY       C05423                      Compound
NAME        5,6alpha-Epoxy-5alpha-cholestane
FORMULA     C27H46O
MASS        386.3549
REACTION    R04790 R04794
ENZYME      1.14.13.-       3.3.2.-
DBLINKS     PubChem: 7787
            NIKKAJI: J143.586H
ATOM        28
            1   C1z C    18.5555  -18.6494
            2   C1z C    18.5555  -17.2843
            3   C1y C    19.7457  -19.3321
            4   O2x O    18.5264  -19.9564
            5   C1x C    17.3828  -19.3321
            6   C1y C    19.7457  -16.6018
            7   C1x C    17.3828  -16.6018
            8   C1a C    18.5438  -15.9133
            9   C1x C    20.9240  -18.6494
            10  C1x C    16.1928  -18.6494
            11  C1y C    20.9300  -17.2843
            12  C1x C    19.7457  -15.2307
            13  C1x C    16.1928  -17.2843
            14  C1y C    22.1200  -16.6018
            15  C1x C    20.9300  -14.5482
            16  C1z C    22.1200  -15.2307
            17  C1x C    24.4886  -16.6018
            18  C1y C    23.3102  -14.5482
            19  C1a C    22.1142  -13.8655
            20  C1x C    24.4886  -15.2307
            21  C1c C    23.3102  -13.1830
            22  C1b C    24.5236  -12.4830
            23  C1a C    22.1026  -12.4830
            24  C1b C    25.7312  -13.1830
            25  C1b C    26.9389  -12.4889
            26  C1c C    28.1465  -13.1888
            27  C1a C    29.3542  -12.4889
            28  C1a C    28.1465  -14.5832
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 1 #Up
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 1 #Down
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28    3   4 1 #Down
            29    9  11 1
            30   10  13 1
            31   15  16 1
            32   18  20 1
///
ENTRY       C05424                      Compound
NAME        5alpha-Cholestan-5alpha,6beta-diol
FORMULA     C27H48O2
MASS        404.3654
REACTION    R04791 R04794
ENZYME      3.3.2.-
DBLINKS     PubChem: 7788
            NIKKAJI: J2.755.871B
ATOM        29
            1   C1y C    19.7402  -16.1582
            2   C1y C    20.9242  -16.8407
            3   C1z C    18.5505  -16.8407
            4   C1x C    19.7402  -14.7934
            5   C1y C    22.1082  -16.1582
            6   C1x C    20.9126  -18.2112
            7   C1z C    18.5505  -18.2112
            8   C1x C    17.3722  -16.1582
            9   C1a C    18.5388  -15.4759
            10  C1x C    20.9242  -14.1051
            11  C1z C    22.1082  -14.7934
            12  C1x C    24.4762  -16.1582
            13  C1y C    19.7402  -18.8937
            14  C1x C    17.3722  -18.8937
            15  O1a O    18.5155  -19.5119
            16  C1x C    16.1825  -16.8407
            17  C1y C    23.2981  -14.1051
            18  C1a C    22.1025  -13.4228
            19  C1x C    24.4762  -14.7934
            20  O1a O    19.7402  -20.2876
            21  C1x C    16.1825  -18.2112
            22  C1c C    23.2981  -12.7405
            23  C1b C    24.5112  -12.0464
            24  C1a C    22.0908  -12.0406
            25  C1b C    25.7185  -12.7405
            26  C1b C    26.9259  -12.0464
            27  C1c C    28.1332  -12.7463
            28  C1a C    29.3463  -12.0523
            29  C1a C    28.1332  -14.1402
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15    8  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   17  22 1
            22   22  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    7  13 1
            30   10  11 1
            31   16  21 1
            32   17  19 1
///
ENTRY       C05425                      Compound
NAME        3beta,5alpha,6beta-Cholestanetriol;
            Cholestane-3beta-5alpha,6beta-triol
FORMULA     C27H48O3
MASS        420.3603
REACTION    R04792 R07597
ENZYME      3.3.2.11
DBLINKS     CAS: 1253-84-5
            PubChem: 7789
            ChEBI: 28082
            LipidBank: SST9037
            NIKKAJI: J40.579E
ATOM        30
            1   C1y C    -1.0345   -0.3241
            2   C1y C    -0.3345   -0.7276
            3   C1z C    -1.7379   -0.7276
            4   C1x C    -1.0345    0.4828
            5   C1y C     0.3655   -0.3241
            6   C1x C    -0.3414   -1.5379
            7   C1z C    -1.7379   -1.5379
            8   C1x C    -2.4345   -0.3241
            9   C1a C    -1.7448    0.0793
            10  C1x C    -0.3345    0.8897
            11  C1z C     0.3655    0.4828
            12  C1x C     1.7655   -0.3241
            13  C1y C    -1.0345   -1.9414
            14  C1x C    -2.4345   -1.9414
            15  O1a O    -1.7586   -2.3069
            16  C1x C    -3.1379   -0.7276
            17  C1y C     1.0690    0.8897
            18  C1a C     0.3621    1.2931
            19  C1x C     1.7655    0.4828
            20  O1a O    -1.0345   -2.7655
            21  C1y C    -3.1379   -1.5379
            22  C1c C     1.0690    1.6965
            23  O1a O    -3.8414   -1.9414
            24  C1b C     1.7862    2.1069
            25  C1a C     0.3552    2.1103
            26  C1b C     2.5000    1.6965
            27  C1b C     3.2138    2.1069
            28  C1c C     3.9276    1.6931
            29  C1a C     4.6448    2.1034
            30  C1a C     3.9276    0.8690
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15    8  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   17  22 1
            22   21  23 1 #Up
            23   22  24 1
            24   22  25 1 #Down
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30    7  13 1
            31   10  11 1
            32   16  21 1
            33   17  19 1
///
ENTRY       C05426                      Compound
NAME        RING
DBLINKS     PubChem: 7790
///
ENTRY       C05427                      Compound
NAME        Phytyl diphosphate
FORMULA     C20H42O7P2
MASS        456.2406
REMARK
REACTION    R02063 R04795 R06284 R06858 R07500 R08756 R09067
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko00900  Terpenoid backbone biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.83        1.3.1.-         2.5.1.62        2.5.1.74
            2.5.1.-
DBLINKS     PubChem: 7791
            ChEBI: 18187
            LipidBank: IIP0039
            KNApSAcK: C00007255
            3DMET: B05021
            NIKKAJI: J841.050J
ATOM        29
            1   C1a C    14.6902  -21.7029
            2   C1c C    15.9004  -21.0023
            3   C1b C    17.1105  -21.7029
            4   C1b C    18.3207  -21.0023
            5   C1b C    19.5308  -21.7029
            6   C1c C    20.7410  -21.0023
            7   C1b C    21.9511  -21.7029
            8   C1a C    15.9004  -19.6011
            9   C1a C    20.7410  -19.6011
            10  C1b C    23.1653  -21.0037
            11  C1b C    24.3780  -21.7058
            12  C1c C    25.5924  -21.0066
            13  C1b C    26.8049  -21.7087
            14  C1b C    28.0193  -21.0095
            15  C1b C    29.2320  -21.7116
            16  C1a C    25.5941  -19.6053
            17  C2c C    30.4362  -21.0093
            18  C2b C    31.6464  -21.7099
            19  C1b C    32.8565  -21.0093
            20  O2b O    34.0709  -21.7085
            21  P1b P    38.2703  -21.7170
            22  O1c O    39.6716  -21.7170
            23  O2c O    36.8691  -21.7099
            24  O1c O    38.2632  -20.3158
            25  O1c O    38.2632  -23.1182
            26  P1b P    35.4679  -21.7099
            27  O1c O    35.4608  -20.3087
            28  O1c O    35.4608  -23.1111
            29  C1a C    30.4362  -19.6081
BOND        28
            1    14  15 1
            2     2   8 1
            3    12  16 1 #Up
            4    15  17 1
            5     6   9 1 #Up
            6    17  18 2
            7     4   5 1
            8    18  19 1
            9     7  10 1
            10   19  20 1
            11    2   3 1
            12   10  11 1
            13   21  22 1
            14    5   6 1
            15   21  23 1
            16   11  12 1
            17   21  24 2
            18    1   2 1
            19   21  25 1
            20   12  13 1
            21   26  23 1
            22   26  20 1
            23    6   7 1
            24   26  27 2
            25   13  14 1
            26   26  28 1
            27    3   4 1
            28   17  29 1
///
ENTRY       C05430                      Compound
NAME        zeta-Carotene
FORMULA     C40H60
MASS        540.4695
REMARK
REACTION    R04787 R04798 R04799
PATHWAY     ko00906  Carotenoid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.99.30      1.14.99.-
DBLINKS     PubChem: 7794
            ChEBI: 28068
            LIPIDMAPS: LMPR01070256
            LipidBank: VCA1003
            KNApSAcK: C00000934
            3DMET: B00776
            NIKKAJI: J39.830F
ATOM        40
            1   C1a C     2.1467   -8.8667
            2   C2c C     3.3591   -8.1667
            3   C2b C     4.5715   -8.8667
            4   C1b C     5.7840   -8.1667
            5   C1b C     6.9964   -8.8667
            6   C2c C     8.2088   -8.1667
            7   C2b C     9.4213   -8.8667
            8   C1b C    10.6337   -8.1667
            9   C1b C    11.8462   -8.8667
            10  C2c C    13.0586   -8.1667
            11  C2b C    14.2710   -8.8667
            12  C2b C    15.4835   -8.1667
            13  C2b C    16.6959   -8.8667
            14  C2c C    17.9083   -8.1667
            15  C2b C    19.1208   -8.8667
            16  C2b C    20.3332   -8.1667
            17  C2b C    21.5456   -8.8667
            18  C2b C    22.7581   -8.1667
            19  C2c C    23.9705   -8.8667
            20  C2b C    25.1829   -8.1667
            21  C2b C    26.3954   -8.8667
            22  C2b C    27.6078   -8.1667
            23  C2c C    28.8202   -8.8667
            24  C1b C    30.0327   -8.1667
            25  C1b C    31.2451   -8.8667
            26  C2b C    32.4576   -8.1667
            27  C2c C    33.6700   -8.8667
            28  C1b C    34.8824   -8.1667
            29  C1b C    36.0949   -8.8667
            30  C2b C    37.3073   -8.1667
            31  C2c C    38.5197   -8.8667
            32  C1a C    39.7322   -8.1667
            33  C1a C     3.3591   -6.7667
            34  C1a C     8.2088   -6.7667
            35  C1a C    13.0586   -6.7667
            36  C1a C    17.9083   -6.7667
            37  C1a C    23.9705  -10.2666
            38  C1a C    28.8203  -10.2665
            39  C1a C    33.6700  -10.2665
            40  C1a C    38.5197  -10.2665
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32    2  33 1
            33    6  34 1
            34   10  35 1
            35   14  36 1
            36   19  37 1
            37   23  38 1
            38   27  39 1
            39   31  40 1
///
ENTRY       C05431                      Compound
NAME        Neurosporene
FORMULA     C40H58
MASS        538.4539
REMARK
REACTION    R04798 R04800 R04801 R06960 R07532
PATHWAY     ko00906  Carotenoid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.99.30
DBLINKS     PubChem: 7795
            ChEBI: 16833
            KNApSAcK: C00000912
            3DMET: B00777
            NIKKAJI: J12.234C
ATOM        40
            1   C1a C     2.0067   -8.0267
            2   C2c C     3.2200   -7.3267
            3   C2b C     4.4333   -8.0267
            4   C1b C     5.6467   -7.3267
            5   C1b C     6.8600   -8.0267
            6   C2c C     8.0733   -7.3267
            7   C2b C     9.2867   -8.0267
            8   C2b C    10.5000   -7.3267
            9   C2b C    11.7133   -8.0267
            10  C2c C    12.9267   -7.3267
            11  C2b C    14.1400   -8.0267
            12  C2b C    15.3533   -7.3267
            13  C2b C    16.5667   -8.0267
            14  C2c C    17.7800   -7.3267
            15  C2b C    18.9933   -8.0267
            16  C2b C    20.2067   -7.3267
            17  C2b C    21.4200   -8.0267
            18  C2b C    22.6333   -7.3267
            19  C2c C    23.8467   -8.0267
            20  C2b C    25.0600   -7.3267
            21  C2b C    26.2733   -8.0267
            22  C2b C    27.4867   -7.3267
            23  C2c C    28.7000   -8.0267
            24  C1b C    29.9133   -7.3267
            25  C1b C    31.1267   -8.0267
            26  C2b C    32.3400   -7.3267
            27  C2c C    33.5533   -8.0267
            28  C1b C    34.7200   -7.3267
            29  C1b C    35.9333   -8.0267
            30  C2b C    37.1467   -7.3267
            31  C2c C    38.3600   -8.0267
            32  C1a C    39.5733   -7.3267
            33  C1a C     3.2200   -5.9267
            34  C1a C     8.0733   -5.9267
            35  C1a C    12.9267   -5.9267
            36  C1a C    17.7800   -5.9267
            37  C1a C    23.8467   -9.4267
            38  C1a C    28.7000   -9.4267
            39  C1a C    33.5533   -9.4267
            40  C1a C    38.3600   -9.4267
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32    2  33 1
            33    6  34 1
            34   10  35 1
            35   14  36 1
            36   19  37 1
            37   23  38 1
            38   27  39 1
            39   31  40 1
///
ENTRY       C05432                      Compound
NAME        Lycopene
FORMULA     C40H56
MASS        536.4382
REMARK
REACTION    R03823 R04799 R04800 R05341 R06963 R07512 R07518 R07519
            R07844 R07846
PATHWAY     ko00906  Carotenoid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.99.30      1.14.99.-
DBLINKS     CAS: 502-65-8
            PubChem: 7796
            ChEBI: 15948
            LIPIDMAPS: LMPR01070257
            LipidBank: VCA0010
            KNApSAcK: C00000911
            PDB-CCD: LYC
            3DMET: B00778
            NIKKAJI: J6.206E
ATOM        40
            1   C1a C     2.2867  -20.6267
            2   C2c C     3.5000  -19.9267
            3   C2b C     4.7133  -20.6267
            4   C1b C     5.9267  -19.9267
            5   C1b C     7.1400  -20.6267
            6   C2c C     8.3533  -19.9267
            7   C2b C     9.5667  -20.6267
            8   C2b C    10.7800  -19.9267
            9   C2b C    11.9933  -20.6267
            10  C2c C    13.2067  -19.9267
            11  C2b C    14.4200  -20.6267
            12  C2b C    15.6333  -19.9267
            13  C2b C    16.8467  -20.6267
            14  C2c C    18.0600  -19.9267
            15  C2b C    19.2733  -20.6267
            16  C2b C    20.4867  -19.9267
            17  C2b C    21.7000  -20.6267
            18  C2b C    22.9133  -19.9267
            19  C2c C    24.1267  -20.6267
            20  C2b C    25.3400  -19.9267
            21  C2b C    26.5533  -20.6267
            22  C2b C    27.7667  -19.9267
            23  C2c C    28.9800  -20.6267
            24  C2b C    30.1933  -19.9267
            25  C2b C    31.4067  -20.6267
            26  C2b C    32.6200  -19.9267
            27  C2c C    33.8333  -20.6267
            28  C1b C    35.0000  -19.9267
            29  C1b C    36.2133  -20.6267
            30  C2b C    37.4267  -19.9267
            31  C2c C    38.6400  -20.6267
            32  C1a C    39.8533  -19.9267
            33  C1a C     3.5000  -18.5267
            34  C1a C     8.3533  -18.5267
            35  C1a C    13.2067  -18.5267
            36  C1a C    18.0600  -18.5267
            37  C1a C    24.1267  -22.0267
            38  C1a C    28.9800  -22.0267
            39  C1a C    33.8333  -22.0267
            40  C1a C    38.6400  -22.0267
BOND        39
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32    2  33 1
            33    6  34 1
            34   10  35 1
            35   14  36 1
            36   19  37 1
            37   23  38 1
            38   27  39 1
            39   31  40 1
///
ENTRY       C05433                      Compound
NAME        alpha-Carotene
FORMULA     C40H56
MASS        536.4382
REMARK
REACTION    R06962 R06964 R07530 R07850
PATHWAY     ko00906  Carotenoid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-
DBLINKS     CAS: 7488-99-5
            PubChem: 7797
            ChEBI: 28425
            LIPIDMAPS: LMPR01070258
            LipidBank: VCA0009
            KNApSAcK: C00003765
            3DMET: B00779
            NIKKAJI: J5.728B
ATOM        40
            1   C1x C     5.8800  -20.2533
            2   C1x C     5.8800  -21.6533
            3   C2x C     7.0924  -22.3533
            4   C2y C     8.3049  -21.6533
            5   C1y C     8.3049  -20.2533
            6   C1z C     7.0924  -19.5533
            7   C2b C     9.5191  -19.5533
            8   C2b C    10.7315  -20.2533
            9   C2c C    11.9440  -19.5533
            10  C2b C    13.1564  -20.2533
            11  C2b C    14.3688  -19.5533
            12  C2b C    15.5813  -20.2533
            13  C2c C    16.7937  -19.5533
            14  C2b C    18.0062  -20.2533
            15  C2b C    19.2186  -19.5533
            16  C2b C    20.4310  -20.2533
            17  C2b C    21.6435  -19.5533
            18  C2c C    22.8559  -20.2533
            19  C2b C    24.0683  -19.5533
            20  C2b C    25.2808  -20.2533
            21  C2b C    26.4932  -19.5533
            22  C2c C    27.7056  -20.2533
            23  C2b C    28.9181  -19.5533
            24  C2b C    30.1305  -20.2533
            25  C2y C    31.3429  -19.5533
            26  C1z C    32.5733  -20.2533
            27  C1x C    33.7813  -19.5457
            28  C1x C    33.7724  -18.1457
            29  C1x C    32.5420  -17.4457
            30  C2y C    31.3807  -18.1533
            31  C1a C    31.5933  -21.2333
            32  C1a C    33.5533  -21.2333
            33  C1a C    30.1540  -17.4423
            34  C1a C    27.7056  -21.6533
            35  C1a C    22.8559  -21.6533
            36  C1a C    16.7937  -18.1533
            37  C1a C    11.9440  -18.1533
            38  C1a C     8.0733  -18.5733
            39  C1a C     6.1133  -18.5733
            40  C1a C     9.5187  -22.3541
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   25  30 2
            32   26  31 1
            33   26  32 1
            34   30  33 1
            35   22  34 1
            36   18  35 1
            37   13  36 1
            38    9  37 1
            39    6  38 1
            40    6  39 1
            41    4  40 1
///
ENTRY       C05434                      Compound
NAME        beta-Zeacarotene
FORMULA     C40H58
MASS        538.4539
REMARK
REACTION    R04801 R04803 R07856
PATHWAY     ko00906  Carotenoid biosynthesis
ENZYME      1.14.99.30
DBLINKS     PubChem: 7798
            ChEBI: 27533
            LIPIDMAPS: LMPR01070259
            LipidBank: VCA1008
            KNApSAcK: C00022807
            NIKKAJI: J276.705H
ATOM        40
            1   C2y C     3.9667  -11.2000
            2   C2b C     5.1791  -10.5000
            3   C2b C     6.3915  -11.2000
            4   C2c C     7.6040  -10.5000
            5   C2b C     8.8164  -11.2000
            6   C2b C    10.0288  -10.5000
            7   C2b C    11.2413  -11.2000
            8   C2c C    12.4537  -10.5000
            9   C2b C    13.6662  -11.2000
            10  C2b C    14.8786  -10.5000
            11  C2b C    16.0910  -11.2000
            12  C2b C    17.3035  -10.5000
            13  C2c C    18.5159  -11.2000
            14  C2b C    19.7283  -10.5000
            15  C2b C    20.9408  -11.2000
            16  C2b C    22.1532  -10.5000
            17  C2c C    23.3656  -11.2000
            18  C1b C    24.5781  -10.5000
            19  C1b C    25.7905  -11.2000
            20  C2b C    27.0029  -10.5000
            21  C2c C    28.2154  -11.2000
            22  C1b C    29.4278  -10.5000
            23  C1b C    30.6402  -11.2000
            24  C2b C    31.8527  -10.5000
            25  C2c C    33.0651  -11.2000
            26  C1a C    34.2776  -10.5000
            27  C1z C     2.7533  -10.5000
            28  C1x C     1.5411  -11.2004
            29  C1x C     1.5416  -12.6004
            30  C1x C     2.7549  -13.3004
            31  C2y C     3.9671  -12.6000
            32  C1a C     5.1794  -13.2994
            33  C1a C     3.4533   -9.2867
            34  C1a C     2.0533   -9.2867
            35  C1a C     7.6040   -9.1000
            36  C1a C    12.4537   -9.1000
            37  C1a C    18.5159  -12.6000
            38  C1a C    23.3656  -12.5999
            39  C1a C    28.2154  -12.5999
            40  C1a C    33.0651  -12.5998
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26    1  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31    1  31 2
            32   31  32 1
            33   27  33 1
            34   27  34 1
            35    4  35 1
            36    8  36 1
            37   13  37 1
            38   17  38 1
            39   21  39 1
            40   25  40 1
///
ENTRY       C05435                      Compound
NAME        gamma-Carotene
FORMULA     C40H56
MASS        536.4382
REMARK
REACTION    R03824 R04803 R05341 R07516 R07540 R07541 R07542 R07548
            R07552 R07555 R07852
PATHWAY     ko00906  Carotenoid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.99.30
DBLINKS     PubChem: 7799
            ChEBI: 27740
            LIPIDMAPS: LMPR01070260
            LipidBank: VCA1007
            KNApSAcK: C00000926
            3DMET: B00781
            NIKKAJI: J5.953F
ATOM        40
            1   C2y C     5.0880  -22.1261
            2   C2b C     6.3018  -21.4259
            3   C2b C     7.5154  -22.1261
            4   C2c C     8.7291  -21.4259
            5   C2b C     9.9429  -22.1261
            6   C2b C    11.1565  -21.4259
            7   C2b C    12.3702  -22.1261
            8   C2c C    13.5839  -21.4259
            9   C2b C    14.7976  -22.1261
            10  C2b C    16.0113  -21.4259
            11  C2b C    17.2250  -22.1261
            12  C2b C    18.4387  -21.4259
            13  C2c C    19.6523  -22.1261
            14  C2b C    20.8661  -21.4259
            15  C2b C    22.0798  -22.1261
            16  C2b C    23.2934  -21.4259
            17  C2c C    24.5072  -22.1261
            18  C2b C    25.7208  -21.4259
            19  C2b C    26.9345  -22.1261
            20  C2b C    28.1483  -21.4259
            21  C2c C    29.3619  -22.1261
            22  C1b C    30.5756  -21.4259
            23  C1b C    31.7893  -22.1261
            24  C2b C    33.0030  -21.4259
            25  C2c C    34.2167  -22.1261
            26  C1a C    35.3837  -21.4259
            27  C1a C     8.7291  -20.0255
            28  C1a C    13.5839  -20.0255
            29  C1a C    24.5072  -23.5266
            30  C1a C    29.3619  -23.5266
            31  C1a C    34.2167  -23.5266
            32  C1z C     3.8733  -21.4200
            33  C1x C     2.6588  -22.1164
            34  C1x C     2.6546  -23.5164
            35  C1x C     3.8693  -24.2225
            36  C2y C     5.0839  -23.5261
            37  C1a C     4.8533  -20.4400
            38  C1a C     2.8933  -20.4400
            39  C1a C     6.2936  -24.2294
            40  C1a C    19.6467  -23.5200
BOND        40
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26    4  27 1
            27    8  28 1
            28   17  29 1
            29   21  30 1
            30   25  31 1
            31    1  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36    1  36 2
            37   32  37 1
            38   32  38 1
            39   36  39 1
            40   13  40 1
///
ENTRY       C05437                      Compound
NAME        Zymosterol;
            delta8,24-Cholestadien-3beta-ol;
            5alpha-Cholesta-8,24-dien-3beta-ol
FORMULA     C27H44O
MASS        384.3392
REMARK
REACTION    R03765 R04427 R04804 R07496 R07498
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.72        2.1.1.41        5.3.3.5
DBLINKS     CAS: 128-33-6
            PubChem: 7800
            ChEBI: 18252
            LipidBank: SST9103
            KNApSAcK: C00023749
            3DMET: B01856
            NIKKAJI: J10.048J
ATOM        28
            1   C1y C     5.6606  -19.7482
            2   C2y C     4.9534  -20.1594
            3   C1z C     5.6640  -18.9376
            4   C1x C     7.0708  -19.7516
            5   C2y C     4.2539  -19.7593
            6   C1x C     4.9713  -21.0087
            7   C1y C     6.3670  -18.5298
            8   C1x C     4.9500  -18.5333
            9   C1a C     5.6358  -18.0704
            10  C1x C     7.0743  -18.9410
            11  C1z C     3.5612  -20.1663
            12  C1x C     4.2470  -18.9445
            13  C1x C     4.2608  -21.3709
            14  C1c C     6.3705  -17.7364
            15  C1y C     3.5612  -20.9708
            16  C1x C     2.8609  -19.7696
            17  C1a C     3.5122  -19.3687
            18  C1b C     7.0597  -17.3390
            19  C1a C     5.5143  -17.4018
            20  C1x C     2.8609  -21.3744
            21  C1x C     2.1751  -20.1663
            22  C1b C     7.7497  -17.7399
            23  C1y C     2.1751  -20.9708
            24  C2b C     8.4389  -17.3424
            25  O1a O     1.4859  -21.3640
            26  C2c C     9.1247  -17.7468
            27  C1a C     9.8105  -17.3493
            28  C1a C     9.1212  -18.5367
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 2
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 1
            31   21  23 1
///
ENTRY       C05439                      Compound
NAME        5alpha-Cholesta-7,24-dien-3beta-ol
FORMULA     C27H44O
MASS        384.3392
REMARK
REACTION    R04667 R04804 R05703
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.72        5.3.3.5
DBLINKS     PubChem: 7801
            ChEBI: 16290
            3DMET: B05022
            NIKKAJI: J530.073H
ATOM        28
            1   C1y C     4.5898  -12.4982
            2   C2y C     3.8826  -12.9094
            3   C1z C     4.5932  -11.6876
            4   C1x C     6.0000  -12.5016
            5   C1y C     3.1831  -12.5093
            6   C2x C     3.9005  -13.7587
            7   C1y C     5.2962  -11.2798
            8   C1x C     3.8792  -11.2833
            9   C1a C     4.5650  -10.8204
            10  C1x C     6.0035  -11.6910
            11  C1z C     2.4904  -12.9163
            12  C1x C     3.1762  -11.6945
            13  C1x C     3.1900  -14.1209
            14  C1c C     5.2997  -10.4864
            15  C1y C     2.4904  -13.7208
            16  C1x C     1.7901  -12.5196
            17  C1a C     2.4414  -12.1187
            18  C1b C     5.9889  -10.0890
            19  C1a C     4.4435  -10.1518
            20  C1x C     1.7901  -14.1244
            21  C1x C     1.1043  -12.9163
            22  C1b C     6.6789  -10.4899
            23  C1y C     1.1043  -13.7208
            24  C2b C     7.3681  -10.0924
            25  O1a O     0.4151  -14.1140
            26  C2c C     8.0539  -10.4968
            27  C1a C     8.7397  -10.0993
            28  C1a C     8.0504  -11.2867
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 2
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 1
            31   21  23 1
///
ENTRY       C05440                      Compound
NAME        Ergosta-5,7,22,24(28)-tetraen-3beta-ol;
            Ergosta-5,7,22,24(24(1))-tetraen-3beta-ol;
            5,7,22,24(28)-Ergostatetraenol
FORMULA     C28H42O
MASS        394.3236
REMARK
REACTION    R04763 R05641 R07506
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.71
DBLINKS     PubChem: 7802
            ChEBI: 18249
            3DMET: B05023
            NIKKAJI: J492.623D
ATOM        29
            1   C1y C    22.6239  -17.5721
            2   C2y C    21.3983  -18.2611
            3   C1z C    22.6239  -16.1713
            4   C1x C    23.9562  -18.0061
            5   C1y C    20.1916  -17.5530
            6   C2x C    21.3983  -19.6619
            7   C1y C    23.9562  -15.7411
            8   C1x C    21.4173  -15.4633
            9   C1a C    22.6202  -14.7667
            10  C1x C    24.7784  -16.8717
            11  C1z C    18.9774  -18.2497
            12  C1x C    20.2030  -16.1561
            13  C2x C    20.1802  -20.3584
            14  C1c C    23.9525  -14.3365
            15  C2y C    18.9697  -19.6504
            16  C1x C    17.7631  -17.5493
            17  C1a C    18.9697  -16.8489
            18  C1x C    17.7631  -20.3546
            19  C1x C    16.5526  -18.2497
            20  C1y C    16.5526  -19.6504
            21  O1a O    15.3345  -20.3508
            22  C2b C    25.1524  -13.6500
            23  C2b C    26.3649  -14.3500
            24  C2c C    27.5773  -13.6500
            25  C1c C    28.7897  -14.3500
            26  C1a C    30.0022  -13.6500
            27  C2a C    27.5773  -12.2500
            28  C1a C    28.7897  -15.7499
            29  C1a C    22.7371  -13.6338
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   20  21 1 #Up
            21    7  10 1
            22    8  12 1
            23   13  15 2
            24   19  20 1
            25   14  22 1
            26   22  23 2
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   24  27 2
            31   25  28 1
            32   14  29 1 #Down
///
ENTRY       C05441                      Compound
NAME        Vitamin D2;
            Ergocalciferol
FORMULA     C28H44O
MASS        396.3392
REMARK      Same as: D00187
REACTION    R03677
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
DBLINKS     CAS: 50-14-6
            PubChem: 7803
            ChEBI: 28934
            LipidBank: VVD0351
            PDB-CCD: D2V
            3DMET: B01857
            NIKKAJI: J1.907K
ATOM        29
            1   C1z C    26.0840  -19.2948
            2   C1y C    26.0781  -20.6545
            3   C1y C    27.2642  -18.6237
            4   C1x C    24.9210  -18.6179
            5   C1a C    26.0724  -17.9411
            6   C2y C    24.9210  -21.3314
            7   C1x C    28.4331  -20.6603
            8   C1x C    28.4447  -19.3065
            9   C1c C    27.2526  -17.2640
            10  C1x C    23.7405  -19.2948
            11  C2b C    24.9210  -22.6855
            12  C1x C    23.7405  -20.6545
            13  C2b C    28.4272  -16.5755
            14  C1a C    26.0724  -16.5928
            15  C2b C    23.7464  -23.3681
            16  C2b C    29.6018  -17.2409
            17  C1c C    30.7763  -16.5525
            18  C1c C    31.9508  -17.2236
            19  C1a C    30.7647  -15.1986
            20  C1a C    33.1253  -16.5350
            21  C1a C    31.9623  -18.5775
            22  C2y C    23.7464  -24.7648
            23  C1x C    22.5242  -25.4702
            24  C1y C    22.5240  -26.8669
            25  C1x C    23.7335  -27.5655
            26  C1x C    24.9557  -26.8600
            27  C2y C    24.9559  -25.4633
            28  C2a C    26.1656  -24.7649
            29  O1a O    21.3143  -27.5653
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   13  16 2
            16   16  17 1
            17   17  18 1
            18   17  19 1 #Down
            19   18  20 1
            20   18  21 1
            21    7   8 1
            22   10  12 1
            23   15  22 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   27  28 2
            31   24  29 1 #Down
///
ENTRY       C05442                      Compound
NAME        Stigmasterol
FORMULA     C29H48O
MASS        412.3705
REMARK
REACTION    R07489
PATHWAY     ko00100  Steroid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 83-48-7
            PubChem: 7804
            ChEBI: 28824
            LipidBank: SST9068
            KNApSAcK: C00003674 C00023774
            3DMET: B01858
            NIKKAJI: J4.635C
ATOM        30
            1   C1y C    22.8773  -21.7340
            2   C1y C    21.7360  -22.3869
            3   C1z C    22.8709  -20.4088
            4   C1x C    25.1789  -21.7783
            5   C1y C    20.5693  -21.7466
            6   C1x C    21.7422  -23.7248
            7   C1y C    24.0187  -19.7302
            8   C1x C    21.7233  -19.7430
            9   C1a C    22.8836  -18.8551
            10  C1x C    25.1789  -20.3896
            11  C1z C    19.4343  -22.3996
            12  C1x C    20.5946  -20.2756
            13  C2x C    20.5884  -24.3969
            14  C1c C    24.0122  -18.3480
            15  C2y C    19.4406  -23.7375
            16  C1x C    18.2739  -21.7594
            17  C1a C    19.4660  -20.7701
            18  C2b C    25.2043  -17.6506
            19  C1a C    22.8898  -17.5238
            20  C1x C    18.2930  -24.4096
            21  C1x C    17.1326  -22.4187
            22  C2b C    26.4027  -18.3353
            23  C1y C    17.1452  -23.7439
            24  C1c C    27.5948  -17.6378
            25  O1a O    15.9468  -24.4350
            26  C1c C    28.8122  -18.3480
            27  C1a C    30.0041  -17.6569
            28  C1a C    28.8184  -19.9393
            29  C1b C    27.5939  -16.2401
            30  C1a C    26.3706  -15.5348
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
            32   24  29 1 #Up
            33   29  30 1
///
ENTRY       C05443                      Compound
NAME        Vitamin D3;
            Cholecalciferol
FORMULA     C27H44O
MASS        384.3392
REMARK      Same as: D00188
REACTION    R03311 R03611
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.14.15.-
DBLINKS     CAS: 67-97-0
            PubChem: 7805
            ChEBI: 28940
            LipidBank: VVD0237
            3DMET: B01859
            NIKKAJI: J2.367A
ATOM        28
            1   C1z C    26.6024  -20.0553
            2   C1y C    26.5965  -21.4109
            3   C1y C    27.7842  -19.3832
            4   C1x C    25.4321  -19.3775
            5   C1a C    26.5909  -18.6939
            6   C2y C    25.4321  -22.0887
            7   C1x C    28.9545  -21.4224
            8   C1x C    28.9603  -20.0668
            9   C1c C    27.7842  -17.9928
            10  C1x C    24.2503  -20.0553
            11  C2b C    25.4380  -23.4502
            12  C1x C    24.2503  -21.4109
            13  C1b C    28.9430  -17.3267
            14  C1a C    26.5850  -17.3498
            15  C2b C    24.2561  -24.1338
            16  C1b C    30.1247  -17.9987
            17  C1b C    31.2951  -17.3092
            18  C1c C    32.4768  -17.9755
            19  C1a C    33.6472  -17.2860
            20  C1a C    32.4884  -19.3369
            21  C2y C    24.2561  -25.5338
            22  C1x C    23.0626  -26.2234
            23  C1y C    23.0631  -27.6234
            24  C1x C    24.2757  -28.3230
            25  C1x C    25.4692  -27.6334
            26  C2y C    25.4688  -26.2334
            27  C2a C    26.6812  -25.5334
            28  O1a O    21.8506  -28.3234
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20    7   8 1
            21   10  12 1
            22   15  21 2
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29   26  27 2
            30   23  28 1 #Down
///
ENTRY       C05444                      Compound
NAME        3alpha,7alpha,26-Trihydroxy-5beta-cholestane;
            5beta-Cholestane-3alpha,7alpha,26-triol
FORMULA     C27H48O3
MASS        420.3603
REMARK
REACTION    R04805 R04806 R08758
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.1         1.14.13.15
DBLINKS     PubChem: 7806
            ChEBI: 28540
            LipidBank: BBA0328 SST9002
            3DMET: B05024
            NIKKAJI: J676.110K
ATOM        30
            1   C1y C    29.2905  -26.7944
            2   C1y C    28.0182  -27.4751
            3   C1z C    29.2343  -25.3970
            4   C1x C    30.5454  -27.2391
            5   C1y C    26.8158  -26.7717
            6   C1y C    28.0182  -28.8725
            7   C1y C    30.5683  -24.9794
            8   C1x C    28.0364  -24.6937
            9   C1a C    29.1597  -23.9950
            10  C1x C    31.3804  -26.1184
            11  C1z C    25.6043  -27.4659
            12  C1x C    26.8249  -25.3788
            13  C1x C    26.8067  -29.5667
            14  O1a O    29.0703  -30.0106
            15  C1y C    25.5998  -28.8635
            16  C1x C    24.3930  -26.7672
            17  C1a C    25.6656  -26.0684
            18  C1x C    24.3930  -29.5667
            19  C1x C    23.1816  -27.4659
            20  C1y C    23.1816  -28.8635
            21  O1a O    22.4783  -30.0703
            22  C1c C    30.9055  -23.6539
            23  C1b C    32.2588  -23.2913
            24  C1b C    32.6214  -21.9380
            25  C1b C    33.9748  -21.5754
            26  C1c C    34.3373  -20.2221
            27  C1b C    35.6906  -19.8595
            28  O1a O    36.0418  -18.5463
            29  C1a C    33.3517  -19.2366
            30  C1a C    29.9135  -22.6746
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   20  21 1 #Down
            21    7  10 1 #Up
            22    8  12 1
            23   13  15 1
            24   19  20 1
            25    7  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   26  29 1
            33   22  30 1 #Down
///
ENTRY       C05445                      Compound
NAME        3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al
FORMULA     C27H46O3
MASS        418.3447
REMARK
REACTION    R04506 R04805 R08758 R08760
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.1         1.2.1.3         1.14.13.15
DBLINKS     PubChem: 7807
            ChEBI: 27428
            3DMET: B05025
            NIKKAJI: J2.755.883F
ATOM        30
            1   C1y C    28.4787  -25.0740
            2   C1y C    27.2673  -25.7529
            3   C1z C    28.4904  -23.6694
            4   C1x C    29.8071  -25.5246
            5   C1y C    26.0616  -25.0447
            6   C1y C    27.2673  -27.1516
            7   C1y C    29.8305  -23.2539
            8   C1x C    27.2907  -22.9613
            9   C1a C    28.4845  -22.2707
            10  C1x C    30.6440  -24.3951
            11  C1z C    24.8443  -25.7412
            12  C1x C    26.0733  -23.6519
            13  C1x C    26.0498  -27.8481
            14  O1a O    28.4670  -27.8481
            15  C1y C    24.8384  -27.1399
            16  C1x C    23.6386  -25.0389
            17  C1a C    24.8326  -24.3425
            18  C1x C    23.6386  -27.8422
            19  C1x C    22.4214  -25.7412
            20  C1y C    22.4214  -27.1399
            21  O1a O    21.4266  -28.1290
            22  C1c C    30.1823  -21.8877
            23  C1b C    31.5346  -21.5254
            24  C1b C    31.8970  -20.1731
            25  C1b C    33.2493  -19.8107
            26  C1c C    33.6116  -18.4584
            27  C4a C    34.9639  -18.0961
            28  O4a O    35.3148  -16.7839
            29  C1a C    32.6267  -17.4737
            30  C1a C    29.1926  -20.9077
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   20  21 1 #Down
            21    7  10 1 #Up
            22    8  12 1
            23   13  15 1
            24   19  20 1
            25    7  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 2
            32   26  29 1
            33   22  30 1 #Down
///
ENTRY       C05446                      Compound
NAME        3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane;
            5beta-Cholestane-3alpha,7alpha,12alpha,26-tetraol;
            5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol
FORMULA     C27H48O4
MASS        436.3553
REMARK
REACTION    R03507 R04807 R04808 R08759
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.161       1.14.13.15
DBLINKS     CAS: 862-53-3
            PubChem: 7808
            ChEBI: 17278
            LipidBank: BBA0316
            3DMET: B05026
            NIKKAJI: J1.513.287F
ATOM        31
            1   C1y C    28.2680  -17.5330
            2   C1y C    27.0974  -18.2086
            3   C1z C    28.2680  -16.1820
            4   C1x C    30.6091  -17.5330
            5   C1y C    25.9326  -17.5330
            6   C1y C    27.0915  -19.5597
            7   C1y C    29.4501  -15.5064
            8   C1y C    27.0974  -15.5064
            9   C1a C    27.7735  -14.7611
            10  C1x C    30.6091  -16.1820
            11  C1z C    24.7504  -18.2086
            12  C1x C    25.9326  -16.1820
            13  C1x C    25.9326  -20.2353
            14  C1c C    29.4501  -14.1554
            15  C1y C    24.7504  -19.5597
            16  C1x C    23.5858  -17.5330
            17  C1a C    24.7387  -16.8576
            18  C1b C    30.6439  -13.4682
            19  C1a C    28.4603  -12.9024
            20  C1x C    23.5858  -20.2353
            21  C1x C    22.4152  -18.2086
            22  C1b C    31.8379  -14.1611
            23  C1y C    22.4152  -19.5597
            24  C1b C    33.0317  -13.4682
            25  O1a O    21.2330  -20.2353
            26  C1c C    34.2313  -14.1611
            27  C1b C    35.4251  -13.4739
            28  C1a C    34.2253  -15.5414
            29  O1a O    28.2980  -20.2565
            30  O1a O    26.8771  -14.1132
            31  O1a O    36.6308  -14.1721
BOND        34
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     3   9 1 #Up
            6     4  10 1
            7     5  11 1
            8     5  12 1
            9     6  13 1
            10    7  14 1
            11   11  15 1
            12   11  16 1
            13   11  17 1 #Up
            14   14  18 1
            15   14  19 1 #Down
            16   15  20 1
            17   16  21 1
            18   18  22 1
            19   20  23 1
            20   22  24 1
            21   23  25 1 #Down
            22   24  26 1
            23   26  27 1
            24   26  28 1
            25    7  10 1
            26    8  12 1
            27   13  15 1
            28   21  23 1
            29    1   2 1
            30    6  29 1 #Down
            31    1   3 1
            32    8  30 1 #Down
            33    1   4 1
            34   27  31 1
///
ENTRY       C05447                      Compound
NAME        3alpha,7alpha-Dihydroxy-5beta-cholest-24-enoyl-CoA
FORMULA     C48H78N7O19P3S
MASS        1181.4286
REACTION    R04547 R04809 R08740
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.99.-        1.17.99.3       4.2.1.107
DBLINKS     PubChem: 7809
            ChEBI: 27393
            3DMET: B05027
            NIKKAJI: J2.755.897F
ATOM        78
            1   C1y C    10.1237  -15.5130
            2   C1y C    10.7818  -15.8932
            3   C1z C    10.1314  -14.7452
            4   C1x C     8.7889  -15.5165
            5   C1y C    11.4474  -15.5241
            6   C1y C    10.7783  -16.6578
            7   C1y C     9.4615  -14.3684
            8   C1x C    10.7928  -14.3684
            9   C1a C    10.1168  -13.9592
            10  C1x C     8.7966  -14.7452
            11  C1z C    12.0978  -15.9078
            12  C1x C    11.4509  -14.7561
            13  C1x C    11.4288  -17.0414
            14  O1a O    10.1168  -17.0268
            15  C1c C     9.4691  -13.5970
            16  C1y C    12.0868  -16.6689
            17  C1x C    12.7669  -15.5387
            18  C1a C    12.0944  -15.1363
            19  C1b C     8.8000  -13.2210
            20  C1a C    10.1348  -13.2134
            21  C1x C    12.7414  -17.0559
            22  C1x C    13.4181  -15.9299
            23  C1b C     8.1309  -13.6046
            24  C1y C    13.4070  -16.6867
            25  C2b C     7.4583  -13.2210
            26  O1a O    14.0616  -17.0780
            27  C2c C     6.7969  -13.6046
            28  C5a C     6.1202  -13.2210
            29  C1a C     6.7969  -14.3794
            30  S2a S     5.4544  -13.6046
            31  O5a O     6.1167  -12.4419
            32  C1b C     4.7742  -13.2134
            33  C1b C     4.1017  -13.6046
            34  N1b N     3.4216  -13.2134
            35  C5a C     2.7490  -13.6046
            36  C1b C     2.0723  -13.2134
            37  O5a O     2.7490  -14.3905
            38  C1b C     1.3921  -13.6046
            39  N1b N     0.7195  -13.2134
            40  C5a C     0.0393  -13.6046
            41  C1c C    -0.6332  -13.2134
            42  O5a O     0.0393  -14.3905
            43  C1d C    -1.3134  -13.6046
            44  O1a O    -0.6332  -12.4385
            45  C1b C    -1.9935  -13.2134
            46  C1a C    -1.3203  -14.3027
            47  C1a C    -1.3279  -12.8000
            48  O2b O    -2.6626  -13.6046
            49  P1b P    -3.4741  -13.6191
            50  O2c O    -3.4818  -12.0286
            51  O1c O    -3.4852  -14.5440
            52  O1c O    -4.2642  -13.6081
            53  P1b P    -3.4818  -10.3759
            54  O2b O    -2.2348  -10.3572
            55  O1c O    -3.4741   -9.5823
            56  O1c O    -4.2642  -10.3572
            57  C1b C    -1.1676   -9.8568
            58  C1y C    -0.4397  -10.0835
            59  C1y C    -0.1874  -10.8293
            60  O2x O     0.2004   -9.6301
            61  C1y C     0.6096  -10.8293
            62  O2b O    -0.5855  -11.3961
            63  C1y C     0.8474  -10.0945
            64  O1a O     1.0707  -11.4583
            65  P1b P    -1.4156  -11.3850
            66  N4y N     1.1730   -8.7376
            67  O1c O    -1.3534  -10.6392
            68  O1c O    -2.1760  -11.4072
            69  O1c O    -1.4191  -12.1751
            70  C8y C    -0.1908   -8.7376
            71  C8x C     1.1730   -7.9517
            72  C8y C    -0.1908   -7.9517
            73  N5x N    -0.8820   -9.1400
            74  N5x N     0.4852   -7.5495
            75  C8y C    -0.8820   -7.5605
            76  C8x C    -1.5546   -8.7376
            77  N5x N    -1.5546   -7.9517
            78  N1a N    -0.8820   -6.7845
BOND        84
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 2
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   30  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   35  37 2
            37   36  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 1
            43   41  44 1
            44   43  45 1
            45   43  46 1
            46   43  47 1
            47   45  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 1
            51   49  52 2
            52   50  53 1
            53   53  54 1
            54   53  55 1
            55   53  56 2
            56   54  57 1
            57   58  57 1 #Up
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   59  62 1 #Down
            62   60  63 1
            63   61  64 1 #Down
            64   62  65 1
            65   63  66 1 #Up
            66   65  67 1
            67   65  68 1
            68   65  69 2
            69   66  70 1
            70   66  71 1
            71   70  72 2
            72   70  73 1
            73   71  74 2
            74   72  75 1
            75   73  76 2
            76   75  77 2
            77   75  78 1
            78    7  10 1
            79    8  12 1
            80   13  16 1
            81   22  24 1
            82   61  63 1
            83   72  74 1
            84   76  77 1
///
ENTRY       C05448                      Compound
NAME        3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA
FORMULA     C48H80N7O20P3S
MASS        1199.4392
REACTION    R04809 R04810
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        4.2.1.107
DBLINKS     PubChem: 7810
            ChEBI: 27403
            3DMET: B05028
            NIKKAJI: J2.755.940I
ATOM        79
            1   C1y C     9.9112  -15.9464
            2   C1y C    10.5693  -16.3266
            3   C1z C     9.9189  -15.1785
            4   C1x C     8.5764  -15.9499
            5   C1y C    11.2349  -15.9574
            6   C1y C    10.5658  -17.0911
            7   C1y C     9.2490  -14.8017
            8   C1x C    10.5803  -14.8017
            9   C1a C     9.9043  -14.3926
            10  C1x C     8.5841  -15.1785
            11  C1z C    11.8853  -16.3411
            12  C1x C    11.2384  -15.1895
            13  C1x C    11.2163  -17.4747
            14  O1a O     9.9043  -17.4602
            15  C1c C     9.2566  -14.0303
            16  C1y C    11.8743  -17.1022
            17  C1x C    12.5544  -15.9720
            18  C1a C    11.8819  -15.5697
            19  C1b C     8.5875  -13.6543
            20  C1a C     9.9223  -13.6467
            21  C1x C    12.5289  -17.4892
            22  C1x C    13.2056  -16.3633
            23  C1b C     7.9184  -14.0379
            24  C1y C    13.1945  -17.1201
            25  C1c C     7.2458  -13.6543
            26  O1a O    13.8491  -17.5113
            27  C1c C     6.5844  -14.0379
            28  O1a O     7.2458  -12.8788
            29  C5a C     5.9077  -13.6543
            30  C1a C     6.5844  -14.8128
            31  S2a S     5.2419  -14.0379
            32  O5a O     5.9042  -12.8753
            33  C1b C     4.5617  -13.6467
            34  C1b C     3.8892  -14.0379
            35  N1b N     3.2091  -13.6467
            36  C5a C     2.5365  -14.0379
            37  C1b C     1.8598  -13.6467
            38  O5a O     2.5365  -14.8238
            39  C1b C     1.1796  -14.0379
            40  N1b N     0.5070  -13.6467
            41  C5a C    -0.1732  -14.0379
            42  C1c C    -0.8457  -13.6467
            43  O5a O    -0.1732  -14.8238
            44  C1d C    -1.5259  -14.0379
            45  O1a O    -0.8457  -12.8719
            46  C1b C    -2.2060  -13.6467
            47  C1a C    -1.5328  -14.7361
            48  C1a C    -1.5404  -13.2333
            49  O2b O    -2.8751  -14.0379
            50  P1b P    -3.6866  -14.0525
            51  O2c O    -3.6943  -12.4620
            52  O1c O    -3.6977  -14.9773
            53  O1c O    -4.4767  -14.0414
            54  P1b P    -3.6943  -10.8092
            55  O2b O    -2.4473  -10.7905
            56  O1c O    -3.6866  -10.0156
            57  O1c O    -4.4767  -10.7905
            58  C1b C    -1.3801  -10.2901
            59  C1y C    -0.6522  -10.5168
            60  C1y C    -0.3999  -11.2626
            61  O2x O    -0.0121  -10.0634
            62  C1y C     0.3971  -11.2626
            63  O2b O    -0.7980  -11.8294
            64  C1y C     0.6349  -10.5279
            65  O1a O     0.8582  -11.8917
            66  P1b P    -1.6281  -11.8184
            67  N4y N     0.9605   -9.1710
            68  O1c O    -1.5659  -11.0725
            69  O1c O    -2.3885  -11.8405
            70  O1c O    -1.6316  -12.6085
            71  C8y C    -0.4033   -9.1710
            72  C8x C     0.9605   -8.3850
            73  C8y C    -0.4033   -8.3850
            74  N5x N    -1.0945   -9.5733
            75  N5x N     0.2727   -7.9828
            76  C8y C    -1.0945   -7.9939
            77  C8x C    -1.7671   -9.1710
            78  N5x N    -1.7671   -8.3850
            79  N1a N    -1.0945   -7.2178
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1
            30   29  31 1
            31   29  32 2
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  38 2
            38   37  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 1
            45   44  46 1
            46   44  47 1
            47   44  48 1
            48   46  49 1
            49   49  50 1
            50   50  51 1
            51   50  52 1
            52   50  53 2
            53   51  54 1
            54   54  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   59  58 1 #Up
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 1 #Down
            63   61  64 1
            64   62  65 1 #Down
            65   63  66 1
            66   64  67 1 #Up
            67   66  68 1
            68   66  69 1
            69   66  70 2
            70   67  71 1
            71   67  72 1
            72   71  73 2
            73   71  74 1
            74   72  75 2
            75   73  76 1
            76   74  77 2
            77   76  78 2
            78   76  79 1
            79    7  10 1
            80    8  12 1
            81   13  16 1
            82   22  24 1
            83   62  64 1
            84   73  75 1
            85   77  78 1
///
ENTRY       C05449                      Compound
NAME        3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA
FORMULA     C48H78N7O20P3S
MASS        1197.4235
REACTION    R04810 R04811
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        2.3.1.176
DBLINKS     PubChem: 7811
            ChEBI: 28533
            3DMET: B05029
            NIKKAJI: J2.755.941G
ATOM        79
            1   C1y C     4.2862   -1.8172
            2   C1y C     4.7276   -2.0724
            3   C1z C     4.2897   -1.3035
            4   C1x C     3.3931   -1.8207
            5   C1y C     5.1724   -1.8241
            6   C1y C     4.7241   -2.5828
            7   C1y C     3.8448   -1.0517
            8   C1x C     4.7345   -1.0517
            9   C1a C     4.2793   -0.7759
            10  C1x C     3.3966   -1.3035
            11  C1z C     5.6103   -2.0828
            12  C1x C     5.1759   -1.3103
            13  C1x C     5.1621   -2.8414
            14  O1a O     4.2793   -2.8310
            15  C1c C     3.8483   -0.5345
            16  C1y C     5.6035   -2.5897
            17  C1x C     6.0586   -1.8345
            18  C1a C     5.6069   -1.5655
            19  C1b C     3.4000   -0.2793
            20  C1a C     4.2931   -0.2759
            21  C1x C     6.0414   -2.8517
            22  C1x C     6.4931   -2.0966
            23  C1b C     2.9517   -0.5379
            24  C1y C     6.4862   -2.6034
            25  C5a C     2.5000   -0.2793
            26  O1a O     6.9241   -2.8655
            27  C1c C     2.0552   -0.5379
            28  O5a O     2.5000    0.2379
            29  C5a C     1.6035   -0.2793
            30  C1a C     2.0552   -1.0586
            31  S2a S     1.1586   -0.5379
            32  O5a O     1.6000    0.2414
            33  C1b C     0.7034   -0.2759
            34  C1b C     0.2517   -0.5379
            35  N1b N    -0.2034   -0.2759
            36  C5a C    -0.6552   -0.5379
            37  C1b C    -1.1069   -0.2759
            38  O5a O    -0.6552   -1.0655
            39  C1b C    -1.5621   -0.5379
            40  N1b N    -2.0138   -0.2759
            41  C5a C    -2.4690   -0.5379
            42  C1c C    -2.9207   -0.2759
            43  O5a O    -2.4690   -1.0655
            44  C1d C    -3.3759   -0.5379
            45  O1a O    -2.9207    0.2448
            46  C1b C    -3.8310   -0.2759
            47  C1a C    -3.3828   -1.0069
            48  C1a C    -3.3862    0.0000
            49  O2b O    -4.2793   -0.5379
            50  P1b P    -4.8241   -0.5483
            51  O2c O    -4.8276    0.5172
            52  O1c O    -4.8310   -1.1690
            53  O1c O    -5.3517   -0.5414
            54  P1b P    -4.8276    1.6241
            55  O2b O    -3.9931    1.6345
            56  O1c O    -4.8241    2.1552
            57  O1c O    -5.3517    1.6345
            58  C1b C    -3.2759    1.9724
            59  C1y C    -2.7897    1.8207
            60  C1y C    -2.6207    1.3207
            61  O2x O    -2.3621    2.1241
            62  C1y C    -2.0862    1.3207
            63  O2b O    -2.8897    0.9414
            64  C1y C    -1.9276    1.8138
            65  O1a O    -1.7793    0.9000
            66  P1b P    -3.4448    0.9483
            67  N4y N    -1.7103    2.7207
            68  O1c O    -3.4034    1.4483
            69  O1c O    -3.9552    0.9345
            70  O1c O    -3.4483    0.4207
            71  C8y C    -2.6241    2.7207
            72  C8x C    -1.7103    3.2483
            73  C8y C    -2.6241    3.2483
            74  N5x N    -3.0862    2.4517
            75  N5x N    -2.1690    3.5172
            76  C8y C    -3.0862    3.5103
            77  C8x C    -3.5379    2.7207
            78  N5x N    -3.5379    3.2483
            79  N1a N    -3.0862    4.0345
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   27  30 1
            30   29  31 1
            31   29  32 2
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  38 2
            38   37  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 1
            45   44  46 1
            46   44  47 1
            47   44  48 1
            48   46  49 1
            49   49  50 1
            50   50  51 1
            51   50  52 1
            52   50  53 2
            53   51  54 1
            54   54  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   59  58 1 #Up
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 1 #Down
            63   61  64 1
            64   62  65 1 #Down
            65   63  66 1
            66   64  67 1 #Up
            67   66  68 1
            68   66  69 1
            69   66  70 2
            70   67  71 1
            71   67  72 1
            72   71  73 2
            73   71  74 1
            74   72  75 2
            75   73  76 1
            76   74  77 2
            77   76  78 2
            78   76  79 1
            79    7  10 1
            80    8  12 1
            81   13  16 1
            82   22  24 1
            83   62  64 1
            84   73  75 1
            85   77  78 1
///
ENTRY       C05450                      Compound
NAME        3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA;
            3alpha,7alpha,12alpha,24zeta-Tetrahydroxy-5beta-cholestanoyl-CoA
FORMULA     C48H80N7O21P3S
MASS        1215.4341
REACTION    R04812 R04813
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        4.2.1.107
DBLINKS     PubChem: 7812
            ChEBI: 27458
            3DMET: B05030
            NIKKAJI: J2.755.944A
ATOM        80
            1   C1y C    10.7904  -18.5464
            2   C1y C    11.4484  -18.9266
            3   C1z C    10.7980  -17.7785
            4   C1x C     9.4556  -18.5499
            5   C1y C    12.1141  -18.5574
            6   C1y C    11.4449  -19.6911
            7   C1y C    10.1281  -17.4017
            8   C1y C    11.4595  -17.4017
            9   C1a C    10.7835  -16.9926
            10  C1x C     9.4633  -17.7785
            11  C1z C    12.7645  -18.9411
            12  C1x C    12.1176  -17.7895
            13  C1x C    12.0954  -20.0747
            14  O1a O    10.7835  -20.0602
            15  C1c C    10.1358  -16.6303
            16  C1y C    12.7535  -19.7022
            17  C1x C    13.4336  -18.5720
            18  C1a C    12.7611  -18.1697
            19  C1b C     9.4667  -16.2543
            20  C1a C    10.8014  -16.2467
            21  C1x C    13.4081  -20.0892
            22  C1x C    14.0848  -18.9633
            23  C1b C     8.7975  -16.6379
            24  C1y C    14.0737  -19.7201
            25  C1c C     8.1250  -16.2543
            26  O1a O    14.7283  -20.1113
            27  C1c C     7.4635  -16.6379
            28  O1a O     8.1250  -15.4788
            29  C5a C     6.7868  -16.2543
            30  C1a C     7.4635  -17.4128
            31  S2a S     6.1211  -16.6379
            32  O5a O     6.7833  -15.4753
            33  C1b C     5.4409  -16.2467
            34  C1b C     4.7684  -16.6379
            35  N1b N     4.0883  -16.2467
            36  C5a C     3.4156  -16.6379
            37  C1b C     2.7389  -16.2467
            38  O5a O     3.4156  -17.4238
            39  C1b C     2.0587  -16.6379
            40  N1b N     1.3862  -16.2467
            41  C5a C     0.7060  -16.6379
            42  C1c C     0.0335  -16.2467
            43  O5a O     0.7060  -17.4238
            44  C1d C    -0.6467  -16.6379
            45  O1a O     0.0335  -15.4719
            46  C1b C    -1.3268  -16.2467
            47  C1a C    -0.6536  -17.3361
            48  C1a C    -0.6612  -15.8333
            49  O2b O    -1.9960  -16.6379
            50  P1b P    -2.8074  -16.6525
            51  O2c O    -2.8151  -15.0620
            52  O1c O    -2.8185  -17.5773
            53  O1c O    -3.5975  -16.6414
            54  P1b P    -2.8151  -13.4092
            55  O2b O    -1.5681  -13.3905
            56  O1c O    -2.8074  -12.6156
            57  O1c O    -3.5975  -13.3905
            58  C1b C    -0.5009  -12.8901
            59  C1y C     0.2270  -13.1168
            60  C1y C     0.4793  -13.8626
            61  O2x O     0.8671  -12.6634
            62  C1y C     1.2763  -13.8626
            63  O2b O     0.0811  -14.4294
            64  C1y C     1.5141  -13.1279
            65  O1a O     1.7374  -14.4917
            66  P1b P    -0.7490  -14.4184
            67  N4y N     1.8397  -11.7710
            68  O1c O    -0.6867  -13.6725
            69  O1c O    -1.5094  -14.4405
            70  O1c O    -0.7525  -15.2085
            71  C8y C     0.4759  -11.7710
            72  C8x C     1.8397  -10.9850
            73  C8y C     0.4759  -10.9850
            74  N5x N    -0.2154  -12.1733
            75  N5x N     1.1518  -10.5828
            76  C8y C    -0.2154  -10.5939
            77  C8x C    -0.8879  -11.7710
            78  N5x N    -0.8879  -10.9850
            79  N1a N    -0.2154   -9.8178
            80  O1a O    11.4651  -16.6410
BOND        86
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1
            30   29  31 1
            31   29  32 2
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  38 2
            38   37  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 1
            45   44  46 1
            46   44  47 1
            47   44  48 1
            48   46  49 1
            49   49  50 1
            50   50  51 1
            51   50  52 1
            52   50  53 2
            53   51  54 1
            54   54  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   59  58 1 #Up
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 1 #Down
            63   61  64 1
            64   62  65 1 #Down
            65   63  66 1
            66   64  67 1 #Up
            67   66  68 1
            68   66  69 1
            69   66  70 2
            70   67  71 1
            71   67  72 1
            72   71  73 2
            73   71  74 1
            74   72  75 2
            75   73  76 1
            76   74  77 2
            77   76  78 2
            78   76  79 1
            79    7  10 1
            80    8  12 1
            81   13  16 1
            82   22  24 1
            83   62  64 1
            84   73  75 1
            85   77  78 1
            86    8  80 1 #Up
///
ENTRY       C05451                      Compound
NAME        7alpha-Hydroxy-5beta-cholestan-3-one;
            5beta-Cholestan-7alpha-ol-3-one
FORMULA     C27H46O2
MASS        402.3498
REMARK
REACTION    R04817 R04818 R04819
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.50        1.3.1.3
DBLINKS     PubChem: 7813
            ChEBI: 2290
            LipidBank: BBA0438
            3DMET: B05031
            NIKKAJI: J2.755.945J
ATOM        29
            1   C1y C    31.6595  -25.4990
            2   C1y C    30.4478  -26.1780
            3   C1z C    31.6770  -24.0941
            4   C1x C    32.9882  -25.9497
            5   C1y C    29.2478  -25.4698
            6   C1y C    30.4478  -27.5771
            7   C1y C    33.0176  -23.6785
            8   C1x C    30.4713  -23.3859
            9   C1x C    33.8312  -24.8200
            10  C1z C    28.0302  -26.1663
            11  C1x C    29.2596  -24.0766
            12  C1x C    29.2361  -28.2736
            13  O1a O    31.1386  -28.7829
            14  C1y C    28.0244  -27.5654
            15  C1x C    26.8187  -25.4698
            16  C1a C    28.0185  -24.7673
            17  C1x C    26.8187  -28.2678
            18  C1x C    25.6070  -26.1663
            19  C5x C    25.6070  -27.5654
            20  O5x O    24.6059  -28.5605
            21  C1a C    31.6770  -22.6941
            22  C1c C    33.7385  -22.4467
            23  C1b C    35.1385  -22.4451
            24  C1b C    35.8371  -21.2318
            25  C1b C    37.2371  -21.2301
            26  C1c C    37.9356  -20.0168
            27  C1a C    39.3400  -20.0151
            28  C1a C    37.2367  -18.8095
            29  C1a C    33.0517  -21.2509
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Down
            13   10  14 1
            14   10  15 1
            15   10  16 1 #Up
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   19  20 2
            20    7   9 1 #Up
            21    8  11 1
            22   12  14 1
            23   18  19 1
            24    3  21 1 #Up
            25    7  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 1
            32   22  29 1 #Down
///
ENTRY       C05452                      Compound
NAME        3alpha,7alpha-Dihydroxy-5beta-cholestane;
            5beta-Cholestane-3alpha,7alpha-diol
FORMULA     C27H48O2
MASS        404.3654
REMARK
REACTION    R04806 R04818 R04819 R07204
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.50        1.14.13.15      1.14.13.96
DBLINKS     PubChem: 7814
            ChEBI: 28047
            LipidBank: BBA0435
            3DMET: B05032
            NIKKAJI: J608.249A
ATOM        29
            1   C1y C    18.8775  -13.2213
            2   C1y C    17.7033  -13.8989
            3   C1z C    18.8775  -11.8660
            4   C1x C    21.2259  -13.2213
            5   C1y C    16.5349  -13.2213
            6   C1y C    17.6974  -15.2542
            7   C1y C    20.0634  -11.1883
            8   C1x C    17.7033  -11.1883
            9   C1a C    18.8716  -10.6507
            10  C1x C    21.2259  -11.8660
            11  C1z C    15.3490  -13.8989
            12  C1x C    16.5349  -11.8660
            13  C1x C    16.5349  -15.9318
            14  C1c C    20.0634   -9.8330
            15  C1y C    15.3490  -15.2542
            16  C1x C    14.1807  -13.2213
            17  C1a C    15.3373  -12.5436
            18  C1b C    21.2610   -9.1437
            19  C1a C    19.4199   -8.5779
            20  C1x C    14.1807  -15.9318
            21  C1x C    13.0066  -13.8989
            22  C1b C    22.4586   -9.8388
            23  C1y C    13.0066  -15.2542
            24  C1b C    23.6561   -9.1437
            25  O1a O    11.8207  -15.9318
            26  C1c C    24.8595   -9.8388
            27  C1a C    26.0570   -9.1494
            28  C1a C    24.8537  -11.2234
            29  O1a O    18.9079  -15.9530
BOND        32
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     3   9 1 #Up
            7     4  10 1
            8     5  11 1
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12   11  15 1
            13   11  16 1
            14   11  17 1 #Up
            15   14  18 1
            16   14  19 1 #Down
            17   15  20 1
            18   16  21 1
            19   18  22 1
            20   20  23 1
            21   22  24 1
            22   23  25 1 #Down
            23   24  26 1
            24   26  27 1
            25   26  28 1
            26    7  10 1
            27    8  12 1
            28   13  15 1
            29   21  23 1
            30    1   2 1
            31    6  29 1 #Down
            32    1   3 1
///
ENTRY       C05453                      Compound
NAME        7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one;
            5beta-Cholesten-7alpha,12alpha-diol-3-one
FORMULA     C27H46O3
MASS        418.3447
REACTION    R04823 R04824 R04825
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.50        1.3.1.3
DBLINKS     PubChem: 7815
            ChEBI: 2288
            LipidBank: BBA0439
            3DMET: B05033
            NIKKAJI: J2.755.946H
ATOM        30
            1   C5x C    23.4186  -25.3754
            2   C1x C    24.4673  -26.0744
            3   C1y C    25.7255  -25.3754
            4   C1z C    25.7255  -23.9773
            5   C1x C    24.4673  -23.2782
            6   C1x C    23.4186  -23.9773
            7   C1x C    26.9139  -26.0744
            8   C1y C    28.1024  -25.3754
            9   C1y C    28.1024  -23.9773
            10  C1y C    26.9139  -23.2782
            11  C1y C    29.2907  -23.2782
            12  C1z C    29.2907  -21.9500
            13  C1y C    28.1024  -21.3209
            14  C1x C    26.9139  -21.9500
            15  C1x C    31.6676  -23.2782
            16  C1x C    31.6676  -21.9500
            17  C1y C    30.4791  -21.3209
            18  C1a C    28.8713  -20.4121
            19  C1c C    30.4791  -19.9926
            20  C1b C    31.6676  -19.2936
            21  C1a C    25.7255  -22.6491
            22  C1b C    32.8559  -19.9926
            23  C1b C    34.0443  -19.2936
            24  C1c C    35.2328  -19.9926
            25  C1a C    29.5004  -19.0140
            26  C1a C    36.3513  -19.2936
            27  C1a C    35.2328  -21.3209
            28  O1a O    29.2907  -26.0744
            29  O5x O    22.2303  -26.0744
            30  O1a O    28.1024  -19.9228
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    4  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1
            23   19  20 1
            24    4  21 1 #Up
            25   20  22 1
            26   22  23 1
            27   23  24 1
            28   19  25 1 #Down
            29   24  26 1
            30   24  27 1
            31    8  28 1 #Down
            32    1  29 2
            33   13  30 1 #Down
///
ENTRY       C05454                      Compound
NAME        3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane;
            5beta-Cholestane-3alpha,7alpha,12alpha-triol;
            3alpha,7alpha,12alpha-Trihydroxycoprostane
FORMULA     C27H48O3
MASS        420.3603
REMARK
REACTION    R04807 R04824 R04825 R07204
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.50        1.14.13.15      1.14.13.96
DBLINKS     CAS: 547-96-6
            PubChem: 7816
            ChEBI: 16496
            LipidBank: BBA0347 SST9020
            3DMET: B01860
            NIKKAJI: J40.089K
ATOM        30
            1   C1y C    28.8175  -17.2813
            2   C1y C    27.6433  -17.9589
            3   C1z C    28.8175  -15.9260
            4   C1x C    31.1659  -17.2813
            5   C1y C    26.4749  -17.2813
            6   C1y C    27.6374  -19.3142
            7   C1y C    30.0034  -15.2483
            8   C1y C    27.6433  -15.2483
            9   C1a C    28.3916  -14.4307
            10  C1x C    31.1659  -15.9260
            11  C1z C    25.2890  -17.9589
            12  C1x C    26.4749  -15.9260
            13  C1x C    26.4749  -19.9918
            14  C1c C    30.0034  -13.8930
            15  C1y C    25.2890  -19.3142
            16  C1x C    24.1207  -17.2813
            17  C1a C    25.2773  -16.6036
            18  C1b C    31.2010  -13.2037
            19  C1a C    28.7999  -13.1979
            20  C1x C    24.1207  -19.9918
            21  C1x C    22.9466  -17.9589
            22  C1b C    32.3986  -13.8988
            23  C1y C    22.9466  -19.3142
            24  C1b C    33.5961  -13.2037
            25  O1a O    21.7607  -19.9918
            26  C1c C    34.7995  -13.8988
            27  C1a C    35.9970  -13.2094
            28  C1a C    34.7937  -15.2834
            29  O1a O    28.8479  -20.0130
            30  O1a O    27.6323  -13.8507
BOND        33
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     3   9 1 #Up
            7     4  10 1
            8     5  11 1
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12   11  15 1
            13   11  16 1
            14   11  17 1 #Up
            15   14  18 1
            16   14  19 1 #Down
            17   15  20 1
            18   16  21 1
            19   18  22 1
            20   20  23 1
            21   22  24 1
            22   23  25 1 #Down
            23   24  26 1
            24   26  27 1
            25   26  28 1
            26    7  10 1
            27    8  12 1
            28   13  15 1
            29   21  23 1
            30    1   2 1
            31    6  29 1 #Down
            32    1   3 1
            33    8  30 1 #Down
///
ENTRY       C05455                      Compound
NAME        7alpha-Hydroxycholest-4-en-3-one
FORMULA     C27H44O2
MASS        400.3341
REMARK
REACTION    R04263 R04264 R04817 R04826
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.181       1.3.1.3         1.14.13.95
DBLINKS     PubChem: 7817
            ChEBI: 17899
            LipidBank: BBA0449
            3DMET: B05034
            NIKKAJI: J602.383E
ATOM        29
            1   C1y C    29.6091  -17.9688
            2   C1y C    28.3251  -18.6794
            3   C1z C    29.6156  -16.5664
            4   C1x C    32.0367  -17.9813
            5   C1y C    27.1880  -17.9813
            6   C1y C    28.3767  -20.0567
            7   C1y C    30.8292  -15.8683
            8   C1x C    28.3892  -15.8747
            9   C1a C    29.6051  -15.1829
            10  C1x C    32.0367  -16.5790
            11  C1z C    25.9869  -18.6857
            12  C1x C    27.1753  -16.5852
            13  C1x C    27.1943  -20.7610
            14  O1a O    29.5588  -20.7420
            15  C1c C    30.7654  -14.4974
            16  C2y C    25.9869  -20.0692
            17  C1x C    24.7857  -18.0002
            18  C1a C    26.0028  -17.2108
            19  C1b C    32.0177  -13.8183
            20  C1a C    29.6532  -13.8119
            21  C2x C    24.7857  -20.7671
            22  C1x C    23.6034  -18.6857
            23  C1b C    33.2000  -14.5101
            24  C5x C    23.6034  -20.0692
            25  C1b C    33.2000  -15.8747
            26  O5x O    22.4149  -20.7484
            27  C1c C    34.5709  -15.8747
            28  C1a C    35.2501  -14.6924
            29  C1a C    35.2501  -17.0570
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 2
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29    7  10 1
            30    8  12 1
            31   13  16 1
            32   22  24 1
///
ENTRY       C05458                      Compound
NAME        7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one
FORMULA     C27H46O3
MASS        418.3447
REACTION    R04827
ENZYME      1.3.99.5
DBLINKS     PubChem: 7819
            3DMET: B05036
            NIKKAJI: J2.755.971I
ATOM        30
            1   C1y C    -0.3448   -0.7138
            2   C1y C     0.3690   -0.3138
            3   C1y C    -1.0517   -0.2966
            4   C1y C    -0.3448   -1.5379
            5   C1z C     0.3793    0.5138
            6   C1x C     1.1517   -0.5793
            7   C1z C    -1.7690   -0.7069
            8   C1x C    -1.0448    0.5241
            9   C1x C    -1.0586   -1.9483
            10  O1a O     0.0621   -2.2483
            11  C1y C     1.1690    0.7586
            12  C1y C    -0.3310    0.9310
            13  C1a C     0.3724    1.3379
            14  C1x C     1.6483    0.0862
            15  C1y C    -1.7724   -1.5310
            16  C1x C    -2.4828   -0.2931
            17  C1a C    -1.7759    0.1172
            18  C1c C     1.1621    1.5897
            19  O1a O    -0.3345    1.7586
            20  C1x C    -2.4828   -1.9448
            21  C1x C    -3.1966   -0.7069
            22  C1b C     1.8724    2.0069
            23  C1a C     0.5724    2.1759
            24  C5x C    -3.1966   -1.5310
            25  C1b C     2.5862    1.5931
            26  O5x O    -4.2483   -2.2828
            27  C1b C     2.5828    0.7690
            28  C1c C     3.4069    0.7690
            29  C1a C     3.9897    1.3552
            30  C1a C     4.1207    0.3552
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 2
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30    8  12 1
            31    9  15 1
            32   11  14 1
            33   21  24 1
///
ENTRY       C05460                      Compound
NAME        3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoA
FORMULA     C48H78N7O20P3S
MASS        1197.4235
REACTION    R04592 R04813 R08735
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.99.-        1.17.99.3       4.2.1.107
DBLINKS     PubChem: 7820
            ChEBI: 27505
            3DMET: B05037
            NIKKAJI: J2.755.972G
ATOM        79
            1   C1y C    10.1237  -15.5130
            2   C1y C    10.7818  -15.8932
            3   C1z C    10.1314  -14.7452
            4   C1x C     8.7889  -15.5165
            5   C1y C    11.4474  -15.5241
            6   C1y C    10.7783  -16.6578
            7   C1y C     9.4615  -14.3684
            8   C1y C    10.7928  -14.3684
            9   C1a C    10.1168  -13.9592
            10  C1x C     8.7966  -14.7452
            11  C1z C    12.0978  -15.9078
            12  C1x C    11.4509  -14.7561
            13  C1x C    11.4288  -17.0414
            14  O1a O    10.1168  -17.0268
            15  C1c C     9.4691  -13.5970
            16  C1y C    12.0868  -16.6689
            17  C1x C    12.7669  -15.5387
            18  C1a C    12.0944  -15.1363
            19  C1b C     8.8000  -13.2210
            20  C1a C    10.1348  -13.2134
            21  C1x C    12.7414  -17.0559
            22  C1x C    13.4181  -15.9299
            23  C1b C     8.1309  -13.6046
            24  C1y C    13.4070  -16.6867
            25  C2b C     7.4583  -13.2210
            26  O1a O    14.0616  -17.0780
            27  C2c C     6.7969  -13.6046
            28  C5a C     6.1202  -13.2210
            29  C1a C     6.7969  -14.3794
            30  S2a S     5.4544  -13.6046
            31  O5a O     6.1167  -12.4419
            32  C1b C     4.7742  -13.2134
            33  C1b C     4.1017  -13.6046
            34  N1b N     3.4216  -13.2134
            35  C5a C     2.7490  -13.6046
            36  C1b C     2.0723  -13.2134
            37  O5a O     2.7490  -14.3905
            38  C1b C     1.3921  -13.6046
            39  N1b N     0.7195  -13.2134
            40  C5a C     0.0393  -13.6046
            41  C1c C    -0.6332  -13.2134
            42  O5a O     0.0393  -14.3905
            43  C1d C    -1.3134  -13.6046
            44  O1a O    -0.6332  -12.4385
            45  C1b C    -1.9935  -13.2134
            46  C1a C    -1.3203  -14.3027
            47  C1a C    -1.3279  -12.8000
            48  O2b O    -2.6626  -13.6046
            49  P1b P    -3.4741  -13.6191
            50  O2c O    -3.4818  -12.0286
            51  O1c O    -3.4852  -14.5440
            52  O1c O    -4.2642  -13.6081
            53  P1b P    -3.4818  -10.3759
            54  O2b O    -2.2348  -10.3572
            55  O1c O    -3.4741   -9.5823
            56  O1c O    -4.2642  -10.3572
            57  C1b C    -1.1676   -9.8568
            58  C1y C    -0.4397  -10.0835
            59  C1y C    -0.1874  -10.8293
            60  O2x O     0.2004   -9.6301
            61  C1y C     0.6096  -10.8293
            62  O2b O    -0.5855  -11.3961
            63  C1y C     0.8474  -10.0945
            64  O1a O     1.0707  -11.4583
            65  P1b P    -1.4156  -11.3850
            66  N4y N     1.1730   -8.7376
            67  O1c O    -1.3534  -10.6392
            68  O1c O    -2.1760  -11.4072
            69  O1c O    -1.4191  -12.1751
            70  C8y C    -0.1908   -8.7376
            71  C8x C     1.1730   -7.9517
            72  C8y C    -0.1908   -7.9517
            73  N5x N    -0.8820   -9.1400
            74  N5x N     0.4852   -7.5495
            75  C8y C    -0.8820   -7.5605
            76  C8x C    -1.5546   -8.7376
            77  N5x N    -1.5546   -7.9517
            78  N1a N    -0.8820   -6.7845
            79  O1a O    10.7776  -13.4035
BOND        85
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Up
            26   25  27 2
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   30  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   35  37 2
            37   36  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 1
            43   41  44 1
            44   43  45 1
            45   43  46 1
            46   43  47 1
            47   45  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 1
            51   49  52 2
            52   50  53 1
            53   53  54 1
            54   53  55 1
            55   53  56 2
            56   54  57 1
            57   58  57 1 #Up
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   59  62 1 #Down
            62   60  63 1
            63   61  64 1 #Down
            64   62  65 1
            65   63  66 1 #Up
            66   65  67 1
            67   65  68 1
            68   65  69 2
            69   66  70 1
            70   66  71 1
            71   70  72 2
            72   70  73 1
            73   71  74 2
            74   72  75 1
            75   73  76 2
            76   75  77 2
            77   75  78 1
            78    7  10 1
            79    8  12 1
            80   13  16 1
            81   22  24 1
            82   61  63 1
            83   72  74 1
            84   76  77 1
            85    8  79 1 #Up
///
ENTRY       C05463                      Compound
NAME        Taurodeoxycholate;
            Taurodeoxycholic acid
FORMULA     C26H45NO6S
MASS        499.2968
REMARK
REACTION    R04487
ENZYME      3.5.1.24
DBLINKS     PubChem: 7823
            ChEBI: 9410
            LIPIDMAPS: LMST05040004
            3DMET: B05040
            NIKKAJI: J339.140J
ATOM        34
            1   C1y C    26.8678  -18.3291
            2   C1y C    25.6830  -19.0119
            3   C1z C    26.8852  -16.9574
            4   C1x C    29.2374  -18.3582
            5   C1y C    24.4982  -18.3115
            6   C1x C    25.6830  -20.3835
            7   C1y C    28.0817  -16.2921
            8   C1y C    25.7064  -16.2687
            9   C1a C    26.8795  -15.5859
            10  C1x C    29.2548  -16.9867
            11  C1z C    23.3075  -19.0002
            12  C1x C    24.5099  -16.9400
            13  C1x C    24.4865  -21.0606
            14  C1c C    28.0993  -14.9206
            15  O1a O    25.7005  -14.8856
            16  C1y C    23.3017  -20.3719
            17  C1x C    22.1169  -18.3057
            18  C1a C    23.2958  -17.6228
            19  C1b C    29.2958  -14.2436
            20  C1a C    26.9145  -13.6545
            21  C1x C    22.1169  -21.0546
            22  C1x C    20.9262  -19.0002
            23  C1b C    30.4806  -14.9440
            24  C1y C    20.9262  -20.3719
            25  C5a C    31.6712  -14.2727
            26  O1a O    19.7357  -21.0489
            27  N1b N    32.8502  -14.9790
            28  O5a O    31.6654  -12.8953
            29  C1b C    34.0524  -14.3077
            30  C1b C    35.2256  -15.0081
            31  S4a S    36.6030  -15.0081
            32  O1d O    37.9804  -15.0081
            33  O1d O    36.5972  -13.6307
            34  O1d O    36.5972  -16.3798
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   31  34 2
            34    7  10 1
            35    8  12 1
            36   13  16 1
            37   22  24 1
///
ENTRY       C05464                      Compound
NAME        Glycodeoxycholate
FORMULA     C26H43NO5
MASS        449.3141
REMARK
REACTION    R04486
ENZYME      3.5.1.24
DBLINKS     PubChem: 7824
            ChEBI: 27471
            3DMET: B05041
            NIKKAJI: J14.409F
ATOM        32
            1   C1y C    -0.2000   -0.7483
            2   C1y C    -0.9034   -1.1517
            3   C1z C    -0.1897    0.0621
            4   C1x C     1.1966   -0.7655
            5   C1y C    -1.6000   -0.7379
            6   C1x C    -0.9034   -1.9621
            7   C1y C     0.5138    0.4552
            8   C1y C    -0.8897    0.4690
            9   C1a C    -0.1966    0.8724
            10  C1x C     1.2069    0.0448
            11  C1z C    -2.3069   -1.1448
            12  C1x C    -1.5931    0.0724
            13  C1x C    -1.6069   -2.3621
            14  C1c C     0.5103    1.2690
            15  O1a O    -0.8966    1.2862
            16  C1y C    -2.3103   -1.9552
            17  C1x C    -3.0069   -0.7345
            18  C1a C    -2.3172   -0.3310
            19  C1b C     1.2103    1.6828
            20  C1a C    -0.1966    1.6759
            21  C1x C    -3.0069   -2.3586
            22  C1x C    -3.7172   -1.1448
            23  C1b C     1.9138    1.2724
            24  C1y C    -3.7172   -1.9552
            25  C5a C     2.6138    1.6828
            26  O1a O    -4.4207   -2.3552
            27  N1b N     3.3172    1.2724
            28  O5a O     2.6138    2.4931
            29  C1b C     4.0172    1.6828
            30  C6a C     4.7207    1.2724
            31  O6a O     5.4207    1.6828
            32  O6a O     4.7207    0.4621
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32    7  10 1
            33    8  12 1
            34   13  16 1
            35   22  24 1
///
ENTRY       C05465                      Compound
NAME        Taurochenodeoxycholate;
            Taurochenodeoxycholic acid;
            Chenodeoxycholoyltaurine
FORMULA     C26H45NO6S
MASS        499.2968
REMARK
REACTION    R03977 R07205 R08745
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko00121  Secondary bile acid biosynthesis
ENZYME      1.14.13.97      2.3.1.65        3.5.1.24
DBLINKS     CAS: 516-35-8
            PubChem: 7825
            ChEBI: 16525 9407
            LIPIDMAPS: LMST05040005
            PDB-CCD: TUD
            3DMET: B05042
            NIKKAJI: J13.987D
ATOM        34
            1   C1y C    26.6699  -20.9200
            2   C1y C    25.4794  -21.6027
            3   C1z C    26.6816  -19.5542
            4   C1x C    29.0338  -20.9491
            5   C1y C    24.3003  -20.9083
            6   C1y C    25.4794  -22.9745
            7   C1y C    27.8781  -18.8830
            8   C1x C    25.5026  -18.8598
            9   C1a C    26.6699  -18.1768
            10  C1x C    29.0512  -19.5833
            11  C1z C    23.0980  -21.5913
            12  C1x C    24.2420  -19.5369
            13  C1x C    24.2886  -23.6573
            14  O1a O    26.6642  -23.6632
            15  C1c C    27.8955  -17.5057
            16  C1y C    23.0920  -22.9685
            17  C1x C    21.9189  -20.9025
            18  C1a C    23.0864  -20.2139
            19  C1b C    29.0920  -16.8344
            20  C1a C    26.7050  -16.8053
            21  C1x C    21.9189  -23.6516
            22  C1x C    20.7167  -21.5913
            23  C1b C    30.2768  -17.5289
            24  C1y C    20.7167  -22.9685
            25  C5a C    31.4676  -16.8635
            26  O1a O    19.7361  -23.9376
            27  N1b N    32.6525  -17.5639
            28  O5a O    31.4850  -15.4920
            29  C1b C    33.8430  -16.9044
            30  C1b C    35.0278  -17.5989
            31  S4a S    36.4053  -17.5989
            32  O1d O    37.7769  -17.5989
            33  O1d O    36.4635  -16.2274
            34  O1d O    36.4635  -18.9764
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   31  34 2
            34    7  10 1
            35    8  12 1
            36   13  16 1
            37   22  24 1
///
ENTRY       C05466                      Compound
NAME        Glycochenodeoxycholate;
            Glycochenodeoxycholic acid;
            Chenodeoxyglycocholate
FORMULA     C26H43NO5
MASS        449.3141
REMARK
REACTION    R03975 R07289 R08744
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko00121  Secondary bile acid biosynthesis
ENZYME      2.3.1.65        2.8.2.34        3.5.1.24
DBLINKS     CAS: 640-79-9
            PubChem: 7826
            ChEBI: 36274
            PDB-CCD: CHO
            3DMET: B05043
            NIKKAJI: J22.601G
ATOM        32
            1   C1y C    24.7449  -21.0875
            2   C1y C    23.4790  -21.7702
            3   C1z C    24.6925  -19.7224
            4   C1x C    27.0435  -21.0468
            5   C1y C    22.3006  -21.0701
            6   C1y C    23.4790  -23.1411
            7   C1y C    25.8826  -19.0457
            8   C1x C    23.5023  -19.0223
            9   C1a C    24.6809  -18.3456
            10  C1x C    27.0494  -19.7517
            11  C1z C    21.1047  -21.7585
            12  C1x C    22.3123  -19.6991
            13  C1x C    22.2890  -23.8178
            14  O1a O    24.6749  -23.8295
            15  C1c C    25.8942  -17.6748
            16  C1y C    21.0988  -23.1294
            17  C1x C    19.9204  -21.0642
            18  C1a C    21.0930  -20.3817
            19  C1b C    27.0902  -17.0038
            20  C1a C    24.7159  -16.9747
            21  C1x C    19.9204  -23.8178
            22  C1x C    18.7245  -21.7585
            23  C1b C    28.2861  -17.6805
            24  C1y C    18.7245  -23.1294
            25  C5a C    29.4704  -16.9981
            26  O1a O    17.5402  -23.8178
            27  N1b N    30.6605  -17.6805
            28  O5a O    29.4704  -15.6213
            29  C1b C    31.8447  -16.9981
            30  C6a C    33.0349  -17.6805
            31  O6a O    34.2192  -16.9921
            32  O6a O    33.0349  -19.0574
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32    7  10 1
            33    8  12 1
            34   13  16 1
            35   22  24 1
///
ENTRY       C05467                      Compound
NAME        3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA;
            3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-CoA
FORMULA     C48H78N7O21P3S
MASS        1213.4184
REACTION    R03719 R04812
PATHWAY     ko00120  Primary bile acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.35        2.3.1.176
DBLINKS     PubChem: 7827
            ChEBI: 27379
            3DMET: B05044
            NIKKAJI: J2.755.975A
ATOM        80
            1   C1y C     4.6966   -2.0793
            2   C1y C     4.2517   -1.8207
            3   C1y C     5.1414   -1.8241
            4   C1y C     4.6897   -2.5897
            5   C1z C     4.2552   -1.3069
            6   C1x C     3.3552   -1.8172
            7   C1z C     5.5862   -2.0897
            8   C1x C     5.1448   -1.3103
            9   C1x C     5.1310   -2.8517
            10  O1a O     4.3241   -2.9483
            11  C1y C     3.8103   -1.0483
            12  C1y C     4.7000   -1.0552
            13  C1a C     4.2517   -0.7897
            14  C1x C     3.3586   -1.3035
            15  C1y C     5.5793   -2.5966
            16  C1x C     6.0310   -1.8345
            17  C1a C     5.5828   -1.5724
            18  C1c C     3.8172   -0.5345
            19  O1a O     5.0621   -0.6862
            20  C1x C     6.0207   -2.8586
            21  C1x C     6.4690   -2.1000
            22  C1b C     3.3621   -0.2690
            23  C1a C     4.2655   -0.2690
            24  C1y C     6.4621   -2.6103
            25  C1b C     2.9103   -0.5345
            26  O1a O     6.8207   -2.9655
            27  C5a C     2.4586   -0.2690
            28  C1c C     2.0069   -0.5345
            29  O5a O     2.4586    0.2517
            30  C5a C     1.5552   -0.2655
            31  C1a C     2.0069   -1.0552
            32  S2a S     1.1000   -0.5276
            33  O5a O     1.5483    0.2310
            34  C1b C     0.6448   -0.2621
            35  C1b C     0.1862   -0.5276
            36  N1b N    -0.2724   -0.2621
            37  C5a C    -0.7276   -0.5276
            38  C1b C    -1.1793   -0.2621
            39  O5a O    -0.7276   -1.0552
            40  C1b C    -1.6379   -0.5276
            41  N1b N    -2.0931   -0.2655
            42  C5a C    -2.5517   -0.5276
            43  C1c C    -3.0035   -0.2655
            44  O5a O    -2.5517   -1.0552
            45  C1d C    -3.4655   -0.5276
            46  O1a O    -3.0035    0.2621
            47  C1b C    -3.9172   -0.2655
            48  C1a C    -3.4690   -1.0000
            49  C1a C    -3.4724    0.0172
            50  O2b O    -4.3724   -0.5276
            51  P1b P    -4.9207   -0.5379
            52  O2c O    -4.9207    0.5345
            53  O1c O    -4.9276   -1.1621
            54  O1c O    -5.4483   -0.5345
            55  P1b P    -4.9207    1.6483
            56  O2b O    -4.0828    1.6586
            57  O1c O    -4.9207    2.1793
            58  O1c O    -5.4552    1.6552
            59  C1b C    -3.3621    2.0000
            60  C1y C    -2.8690    1.8414
            61  C1y C    -2.7034    1.3414
            62  O2x O    -2.4448    2.1517
            63  C1y C    -2.1655    1.3414
            64  O2b O    -2.9724    0.9655
            65  C1y C    -2.0035    1.8379
            66  O1a O    -1.8586    0.9172
            67  P1b P    -3.5345    0.9690
            68  N4y N    -1.7862    2.7483
            69  O1c O    -3.4897    1.4724
            70  O1c O    -4.0517    0.9552
            71  O1c O    -3.5379    0.4345
            72  C8y C    -2.7069    2.7483
            73  C8x C    -1.7862    3.2828
            74  C8y C    -2.7069    3.2828
            75  N5x N    -3.1690    2.4862
            76  N5x N    -2.2448    3.5552
            77  C8y C    -3.1690    3.5483
            78  C8x C    -3.6276    2.7483
            79  N5x N    -3.6276    3.2828
            80  N1a N    -3.1724    4.0724
BOND        86
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29   28  30 1
            30   28  31 1
            31   30  32 1
            32   30  33 2
            33   32  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   37  39 2
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   42  44 2
            44   43  45 1
            45   43  46 1
            46   45  47 1
            47   45  48 1
            48   45  49 1
            49   47  50 1
            50   50  51 1
            51   51  52 1
            52   51  53 1
            53   51  54 2
            54   52  55 1
            55   55  56 1
            56   55  57 1
            57   55  58 2
            58   56  59 1
            59   60  59 1 #Up
            60   60  61 1
            61   60  62 1
            62   61  63 1
            63   61  64 1 #Down
            64   62  65 1
            65   63  66 1 #Down
            66   64  67 1
            67   65  68 1 #Up
            68   67  69 1
            69   67  70 1
            70   67  71 2
            71   68  72 1
            72   68  73 1
            73   72  74 2
            74   72  75 1
            75   73  76 2
            76   74  77 1
            77   75  78 2
            78   77  79 2
            79   77  80 1
            80    8  12 1
            81    9  15 1
            82   11  14 1
            83   21  24 1
            84   63  65 1
            85   74  76 1
            86   78  79 1
///
ENTRY       C05468                      Compound
NAME        5beta-Cyprinolsulfate
FORMULA     C27H48O8S
MASS        532.307
REMARK
REACTION    R04808
PATHWAY     ko00120  Primary bile acid biosynthesis
DBLINKS     PubChem: 7828
            ChEBI: 2149
            LIPIDMAPS: LMST05020004
            3DMET: B05045
            NIKKAJI: J2.755.981F
ATOM        36
            1   C1y C    -1.2897   -0.8379
            2   C1y C    -0.5759   -0.4379
            3   C1y C    -1.9966   -0.4207
            4   C1y C    -1.2897   -1.6621
            5   C1z C    -0.5655    0.3897
            6   C1x C     0.2103   -0.7034
            7   C1z C    -2.7138   -0.8310
            8   C1x C    -1.9897    0.4000
            9   C1x C    -2.0035   -2.0724
            10  O1a O    -0.8828   -2.3724
            11  C1y C     0.2241    0.6379
            12  C1y C    -1.2759    0.8069
            13  C1a C    -0.5724    1.2138
            14  C1x C     0.7034   -0.0379
            15  C1y C    -2.7172   -1.6552
            16  C1x C    -3.4241   -0.4172
            17  C1a C    -2.7207   -0.0069
            18  C1c C     0.2172    1.4655
            19  O1a O    -1.2793    1.6345
            20  C1x C    -3.4241   -2.0690
            21  C1x C    -4.1414   -0.8310
            22  C1b C     0.9276    1.8828
            23  C1a C    -0.3724    2.0517
            24  C1y C    -4.1414   -1.6552
            25  C1b C     1.6414    1.4690
            26  O1a O    -5.1931   -2.4069
            27  C1b C     1.6379    0.6448
            28  C1c C     2.4621    0.6448
            29  C1b C     3.1759    1.0621
            30  C1b C     3.1759    0.2310
            31  O2a O     3.9724    0.8897
            32  O1a O     3.1724   -0.5897
            33  S4a S     5.0586    0.8931
            34  O1d O     5.0552    1.7207
            35  O1d O     5.8828    0.8931
            36  O1d O     5.0552    0.0690
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   33  34 1
            34   33  35 2
            35   33  36 2
            36    8  12 1
            37    9  15 1
            38   11  14 1
            39   21  24 1
///
ENTRY       C05469                      Compound
NAME        17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione;
            5beta-Pregnane-17alpha,21-diol-3,11,20-trione;
            4,5beta-Dihydrocortisone
FORMULA     C21H30O5
MASS        362.2093
REMARK
REACTION    R02893 R04829 R04830
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50        1.3.1.3
DBLINKS     CAS: 68-54-2
            PubChem: 7829
            ChEBI: 18093
            LIPIDMAPS: LMST02030095
            3DMET: B01861
            NIKKAJI: J789.264K
ATOM        26
            1   C1x C    13.4400  -26.8100
            2   C5x C    13.4400  -28.2100
            3   C1x C    14.6524  -28.9100
            4   C1y C    15.8649  -28.2100
            5   C1z C    15.8649  -26.8100
            6   C1x C    14.6524  -26.1100
            7   C1x C    17.0773  -28.9100
            8   C1x C    18.2897  -28.2100
            9   C1y C    18.2897  -26.8100
            10  C1y C    17.0773  -26.1100
            11  C1y C    19.5022  -26.1100
            12  C1z C    19.5022  -24.7100
            13  C1x C    18.2897  -24.0100
            14  C5x C    17.0773  -24.7100
            15  C1x C    21.9270  -26.1100
            16  C1x C    21.9270  -24.7100
            17  C1z C    20.7146  -24.0100
            18  C1a C    15.8649  -25.4100
            19  C5a C    20.7146  -22.6100
            20  C1b C    21.9311  -21.9077
            21  O5a O    19.5062  -21.9123
            22  O1a O    23.1286  -22.5992
            23  O1a O    22.0669  -23.6477
            24  O5x O    12.2276  -28.9100
            25  O5x O    15.8669  -24.0112
            26  C1a C    19.5022  -23.3100
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   17  19 1 #Up
            23   19  20 1
            24   19  21 2
            25   20  22 1
            26   17  23 1 #Down
            27    2  24 2
            28   14  25 2
            29   12  26 1 #Up
///
ENTRY       C05470                      Compound
NAME        Tetrahydrocortisone;
            Urocortisone
FORMULA     C21H32O5
MASS        364.225
REMARK
REACTION    R04829 R04830 R04831
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50        1.1.1.53
DBLINKS     CAS: 53-05-4
            PubChem: 7830
            LIPIDMAPS: LMST02030098
            3DMET: B05046
            NIKKAJI: J4.138F
ATOM        26
            1   C1x C    14.4200  -27.4400
            2   C1y C    14.4200  -28.8400
            3   C1x C    15.6324  -29.5400
            4   C1y C    16.8449  -28.8400
            5   C1z C    16.8449  -27.4400
            6   C1x C    15.6324  -26.7400
            7   C1x C    18.0573  -29.5400
            8   C1x C    19.2697  -28.8400
            9   C1y C    19.2697  -27.4400
            10  C1y C    18.0573  -26.7400
            11  C1y C    20.4822  -26.7400
            12  C1z C    20.4822  -25.3400
            13  C1x C    19.2697  -24.6400
            14  C5x C    18.0573  -25.3400
            15  C1x C    22.9070  -26.7400
            16  C1x C    22.9070  -25.3400
            17  C1z C    21.6946  -24.6400
            18  C1a C    16.8449  -26.0400
            19  C1a C    20.4822  -23.9400
            20  C5a C    21.6946  -23.2400
            21  C1b C    22.9111  -22.5377
            22  O5a O    20.4862  -22.5423
            23  O1a O    24.1086  -23.2292
            24  O1a O    23.0469  -24.2777
            25  O1a O    13.2076  -29.5400
            26  O5x O    16.8469  -24.6412
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27   17  24 1 #Down
            28    2  25 1 #Down
            29   14  26 2
///
ENTRY       C05471                      Compound
NAME        11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione;
            5beta-Pregnane-11beta,17alpha,21-triol-3,20-dione
FORMULA     C21H32O5
MASS        364.225
REACTION    R02841 R04832 R04833
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50        1.3.1.3
DBLINKS     CAS: 1482-50-4
            PubChem: 7831
            LipidBank: SST0243
            3DMET: B01862
            NIKKAJI: J39.546C
ATOM        26
            1   C1x C    12.9500  -25.9000
            2   C5x C    12.9500  -27.3000
            3   C1x C    14.1624  -28.0000
            4   C1y C    15.3749  -27.3000
            5   C1z C    15.3749  -25.9000
            6   C1x C    14.1624  -25.2000
            7   C1x C    16.5873  -28.0000
            8   C1x C    17.7997  -27.3000
            9   C1y C    17.7997  -25.9000
            10  C1y C    16.5873  -25.2000
            11  C1y C    19.0122  -25.2000
            12  C1z C    19.0122  -23.8000
            13  C1x C    17.7997  -23.1000
            14  C1y C    16.5873  -23.8000
            15  C1x C    21.4370  -25.2000
            16  C1x C    21.4370  -23.8000
            17  C1z C    20.2246  -23.1000
            18  C1a C    15.3749  -24.5000
            19  C1a C    19.0122  -22.4000
            20  C5a C    20.2246  -21.7000
            21  C1b C    21.4411  -20.9977
            22  O5a O    19.0162  -21.0023
            23  O1a O    22.6386  -21.6892
            24  O1a O    21.5769  -22.7377
            25  O1a O    15.3769  -23.1012
            26  O5x O    11.7376  -28.0000
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   20  21 1
            25   20  22 2
            26   21  23 1
            27   17  24 1 #Down
            28   14  25 1 #Up
            29    2  26 2
///
ENTRY       C05472                      Compound
NAME        Urocortisol;
            Tetrahydrocortisol;
            5beta-Pregnane-3alpha,11beta,17alpha,21-tetrol-20-one
FORMULA     C21H34O5
MASS        366.2406
REMARK
REACTION    R04832 R04833 R04834
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50        1.1.1.53
DBLINKS     CAS: 53-02-1
            PubChem: 7832
            ChEBI: 28320
            LIPIDMAPS: LMST02030099
            3DMET: B05047
            NIKKAJI: J39.547A
ATOM        26
            1   C1x C    15.2600  -16.5200
            2   C1y C    15.2600  -17.9200
            3   C1x C    16.4724  -18.6200
            4   C1y C    17.6849  -17.9200
            5   C1z C    17.6849  -16.5200
            6   C1x C    16.4724  -15.8200
            7   C1x C    18.8973  -18.6200
            8   C1x C    20.1097  -17.9200
            9   C1y C    20.1097  -16.5200
            10  C1y C    18.8973  -15.8200
            11  C1y C    21.3222  -15.8200
            12  C1z C    21.3222  -14.4200
            13  C1x C    20.1097  -13.7200
            14  C1y C    18.8973  -14.4200
            15  C1x C    23.7470  -15.8200
            16  C1x C    23.7470  -14.4200
            17  C1z C    22.5346  -13.7200
            18  C1a C    17.6849  -15.1202
            19  O1a O    17.6869  -13.7212
            20  C1a C    21.3222  -13.0200
            21  O1a O    14.0476  -18.6200
            22  C5a C    22.5346  -12.3200
            23  C1b C    23.7511  -11.6177
            24  O5a O    21.3262  -11.6223
            25  O1a O    24.9486  -12.3093
            26  O1a O    23.7470  -13.0200
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24    2  21 1 #Down
            25   17  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   17  26 1 #Down
///
ENTRY       C05473                      Compound
NAME        11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al
FORMULA     C21H30O5
MASS        362.2093
REACTION    R03713 R03714 R04835 R04836
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50        1.3.1.3
DBLINKS     PubChem: 7833
            3DMET: B05048
            NIKKAJI: J2.755.992A
ATOM        26
            1   C1z C    27.2473  -15.1843
            2   C1y C    27.2344  -16.5707
            3   C1x C    26.0028  -14.4782
            4   C4a C    27.2575  -13.7979
            5   C1y C    26.0028  -17.2639
            6   C1y C    24.7937  -15.1714
            7   C1y C    24.7937  -16.5707
            8   C1x C    26.0028  -18.6729
            9   O1a O    23.5684  -14.4621
            10  C1z C    23.5684  -17.2639
            11  C1x C    24.7937  -19.3661
            12  C1y C    23.5555  -18.6471
            13  C1x C    22.3593  -16.5707
            14  C1a C    23.5684  -15.8647
            15  C1x C    22.3464  -19.3436
            16  C1x C    21.1342  -17.2639
            17  C5x C    21.1213  -18.6471
            18  O5x O    19.8670  -19.3436
            19  C1x C    29.6591  -16.5933
            20  C1x C    29.6720  -15.2069
            21  C1y C    28.4662  -14.4956
            22  C5a C    28.4792  -13.0900
            23  C1b C    29.7062  -12.3966
            24  O5a O    27.2813  -12.3836
            25  O4a O    26.0451  -13.0979
            26  O1a O    30.8897  -13.0947
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18    6   7 1
            19   11  12 1
            20   16  17 1
            21    2  19 1
            22   19  20 1
            23   20  21 1
            24    1  21 1
            25   21  22 1
            26   22  23 1
            27   22  24 2
            28    4  25 2
            29   23  26 1
///
ENTRY       C05474                      Compound
NAME        3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al
FORMULA     C21H32O5
MASS        364.225
REACTION    R04835 R04836
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50
DBLINKS     PubChem: 7834
            3DMET: B05049
            NIKKAJI: J2.755.993J
ATOM        26
            1   C1x C     9.9400  -29.9600
            2   C1y C     9.9400  -31.3600
            3   C1x C    11.1524  -32.0600
            4   C1y C    12.3649  -31.3600
            5   C1z C    12.3649  -29.9600
            6   C1x C    11.1524  -29.2600
            7   C1x C    13.5773  -32.0600
            8   C1x C    14.7897  -31.3600
            9   C1y C    14.7897  -29.9600
            10  C1y C    13.5773  -29.2600
            11  C1y C    16.0022  -29.2600
            12  C1z C    16.0022  -27.8600
            13  C1x C    14.7897  -27.1600
            14  C1y C    13.5773  -27.8600
            15  C1x C    18.4270  -29.2600
            16  C1x C    18.4270  -27.8600
            17  C1y C    17.2146  -27.1600
            18  C5a C    17.2146  -25.7600
            19  C4a C    16.0022  -26.4600
            20  C1a C    12.3649  -28.5600
            21  O1a O    12.3669  -27.1612
            22  O1a O     8.7276  -32.0600
            23  C1b C    18.4311  -25.0577
            24  O5a O    16.0062  -25.0623
            25  O1a O    19.6286  -25.7492
            26  O4a O    14.7898  -25.7600
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23    5  20 1 #Up
            24   14  21 1 #Up
            25    2  22 1 #Down
            26   18  23 1
            27   18  24 2
            28   23  25 1
            29   19  26 2
///
ENTRY       C05475                      Compound
NAME        11beta,21-Dihydroxy-5beta-pregnane-3,20-dione;
            5beta-Pregnane-11beta,21-diol-3,20-dione
FORMULA     C21H32O4
MASS        348.2301
REACTION    R03850 R04837 R04838
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50        1.3.1.3
DBLINKS     CAS: 566-01-8
            PubChem: 7835
            3DMET: B05050
            NIKKAJI: J401.582G
ATOM        25
            1   C1x C    11.6200  -28.3500
            2   C5x C    11.6200  -29.7500
            3   C1x C    12.8324  -30.4500
            4   C1y C    14.0449  -29.7500
            5   C1z C    14.0449  -28.3500
            6   C1x C    12.8324  -27.6500
            7   C1x C    15.2573  -30.4500
            8   C1x C    16.4697  -29.7500
            9   C1y C    16.4697  -28.3500
            10  C1y C    15.2573  -27.6500
            11  C1y C    17.6822  -27.6500
            12  C1z C    17.6822  -26.2500
            13  C1x C    16.4697  -25.5500
            14  C1y C    15.2573  -26.2500
            15  C1x C    20.1070  -27.6500
            16  C1x C    20.1070  -26.2500
            17  C1y C    18.8946  -25.5500
            18  C1a C    17.6822  -24.8500
            19  C1a C    14.0449  -26.9500
            20  O5x O    10.4076  -30.4500
            21  O1a O    14.0469  -25.5512
            22  C5a C    18.8946  -24.1500
            23  C1b C    20.1111  -23.4477
            24  O5a O    17.6862  -23.4523
            25  O1a O    21.3086  -24.1392
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1
            22    5  19 1
            23    2  20 2
            24   14  21 1
            25   17  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
///
ENTRY       C05476                      Compound
NAME        Tetrahydrocorticosterone
FORMULA     C21H34O4
MASS        350.2457
REMARK
REACTION    R04837 R04838 R04840
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50        1.1.1.146
DBLINKS     CAS: 68-42-8
            PubChem: 7836
            LIPIDMAPS: LMST02030100
            3DMET: B01863
            NIKKAJI: J4.858E
ATOM        25
            1   C1x C    12.9500  -14.4200
            2   C1y C    12.9500  -15.8200
            3   C1x C    14.1624  -16.5200
            4   C1y C    15.3749  -15.8200
            5   C1z C    15.3749  -14.4200
            6   C1x C    14.1624  -13.7200
            7   C1x C    16.5873  -16.5200
            8   C1x C    17.7997  -15.8200
            9   C1y C    17.7997  -14.4200
            10  C1y C    16.5873  -13.7200
            11  C1y C    19.0122  -13.7200
            12  C1z C    19.0122  -12.3200
            13  C1x C    17.7997  -11.6200
            14  C1y C    16.5873  -12.3200
            15  C1x C    21.4370  -13.7200
            16  C1x C    21.4370  -12.3200
            17  C1y C    20.2246  -11.6200
            18  C5a C    20.2246  -10.2200
            19  C1b C    21.4411   -9.5177
            20  O5a O    19.0162   -9.5223
            21  O1a O    22.6386  -10.2092
            22  C1a C    15.3749  -13.0200
            23  O1a O    11.7376  -16.5200
            24  O1a O    15.3769  -11.6212
            25  C1a C    19.0122  -10.9200
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   18  19 1
            23   18  20 2
            24   19  21 1
            25    5  22 1 #Up
            26    2  23 1 #Down
            27   14  24 1 #Up
            28   12  25 1 #Up
///
ENTRY       C05477                      Compound
NAME        21-Hydroxy-5beta-pregnane-3,11,20-trione
FORMULA     C21H30O4
MASS        346.2144
REACTION    R04842 R04843 R08994
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50
DBLINKS     PubChem: 7837
            3DMET: B05051
            NIKKAJI: J2.755.994H
ATOM        25
            1   C1y C    -0.4552   -0.2897
            2   C1y C     0.2448   -0.6931
            3   C1z C    -1.1483   -0.6966
            4   C5x C    -0.4621    0.5172
            5   C1y C     0.9448   -0.2793
            6   C1x C     0.2483   -1.5000
            7   C1y C    -1.1483   -1.4966
            8   C1x C    -1.8379   -0.3000
            9   C1a C    -1.1552    0.0931
            10  C1x C     0.2379    0.9276
            11  O5x O    -1.1724    0.9207
            12  C1z C     0.9483    0.5276
            13  C1x C     2.3517   -0.2828
            14  C1x C    -0.4517   -1.8931
            15  C1x C    -1.8379   -1.8966
            16  C1x C    -2.5241   -0.6966
            17  C1y C     1.6483    0.9310
            18  C1a C     0.9448    1.3207
            19  C1x C     2.3552    0.5207
            20  C5x C    -2.5241   -1.4966
            21  C5a C     1.6517    1.7172
            22  O5x O    -3.2103   -1.8862
            23  C1b C     2.3414    2.1138
            24  O5a O     0.9690    2.1207
            25  O1a O     3.0483    1.7000
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   17  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25    7  14 1
            26   10  12 1
            27   16  20 1
            28   17  19 1
///
ENTRY       C05478                      Compound
NAME        3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione;
            5beta-Pregnane-3alpha,21-diol-11,20-dione
FORMULA     C21H32O4
MASS        348.2301
REACTION    R04840 R04842 R04843 R04844
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.50        1.1.1.53        1.1.1.146
DBLINKS     CAS: 566-03-0
            PubChem: 7838
            3DMET: B05052
            NIKKAJI: J188.431J
ATOM        25
            1   C1y C    -0.9103   -0.3655
            2   C1y C     0.3828   -1.1069
            3   C1z C    -2.2207   -1.1069
            4   C5x C    -0.9103    1.1310
            5   C1y C     1.7000   -0.3655
            6   C1x C     0.3828   -2.6138
            7   C1y C    -2.2345   -2.5862
            8   C1x C    -3.5138   -0.3655
            9   C1a C    -2.2207    0.3897
            10  C1x C     0.3828    1.8724
            11  O5x O    -2.2207    1.8897
            12  C1z C     1.7138    1.1172
            13  C1x C     3.1103   -0.8138
            14  C1x C    -0.9103   -3.3552
            15  C1x C    -3.5276   -3.3310
            16  C1x C    -4.8241   -1.1069
            17  C1y C     3.1310    1.5655
            18  C1a C     1.7207    2.6897
            19  C1x C     3.9552    0.3897
            20  C1y C    -4.8379   -2.5862
            21  C5a C     3.7724    2.9276
            22  O1a O    -6.1793   -3.3310
            23  C1b C     5.2517    3.0655
            24  O5a O     2.9103    4.1517
            25  O1a O     6.0966    1.8379
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 1
            19   15  20 1
            20   17  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25    7  14 1
            26   10  12 1
            27   16  20 1
            28   17  19 1
///
ENTRY       C05479                      Compound
NAME        5beta-Pregnane-3,20-dione
FORMULA     C21H32O2
MASS        316.2402
REACTION    R02215 R02219 R04845 R04846 R06166
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.50        1.1.1.277       1.3.1.3         1.3.99.6
DBLINKS     CAS: 128-23-4
            PubChem: 7839
            ChEBI: 30154
            LipidBank: SST0097
            PDB-CCD: CI2
            3DMET: B05053
            NIKKAJI: J6.569B
ATOM        23
            1   C1x C    12.8800  -27.5100
            2   C5x C    12.8800  -28.9100
            3   C1x C    14.0924  -29.6100
            4   C1y C    15.3049  -28.9100
            5   C1z C    15.3049  -27.5100
            6   C1x C    14.0924  -26.8100
            7   C1x C    16.5173  -29.6100
            8   C1x C    17.7297  -28.9100
            9   C1y C    17.7297  -27.5100
            10  C1y C    16.5173  -26.8100
            11  C1y C    18.9422  -26.8100
            12  C1z C    18.9422  -25.4100
            13  C1x C    17.7297  -24.7100
            14  C1x C    16.5173  -25.4100
            15  C1x C    21.3670  -26.8100
            16  C1x C    21.3670  -25.4100
            17  C1y C    20.1546  -24.7100
            18  C5a C    20.1546  -23.3100
            19  C1a C    18.9422  -24.0100
            20  C1a C    15.3049  -26.1100
            21  O5x O    11.6676  -29.6100
            22  C1a C    21.3711  -22.6077
            23  O5a O    18.9462  -22.6123
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23    5  20 1 #Up
            24    2  21 2
            25   18  22 1
            26   18  23 2
///
ENTRY       C05480                      Compound
NAME        3alpha-Hydroxy-5beta-pregnane-20-one
FORMULA     C21H34O2
MASS        318.2559
REACTION    R04845 R04846 R04847
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.50        1.1.1.53
DBLINKS     PubChem: 7840
            ChEBI: 1712
            LipidBank: SST0098
            3DMET: B05054
            NIKKAJI: J6.567F
ATOM        23
            1   C1x C    14.1400  -27.1600
            2   C1y C    14.1400  -28.5600
            3   C1x C    15.3524  -29.2600
            4   C1y C    16.5649  -28.5600
            5   C1z C    16.5649  -27.1600
            6   C1x C    15.3524  -26.4600
            7   C1x C    17.7773  -29.2600
            8   C1x C    18.9897  -28.5600
            9   C1y C    18.9897  -27.1600
            10  C1y C    17.7773  -26.4600
            11  C1y C    20.2022  -26.4600
            12  C1z C    20.2022  -25.0600
            13  C1x C    18.9897  -24.3600
            14  C1x C    17.7773  -25.0600
            15  C1x C    22.6270  -26.4600
            16  C1x C    22.6270  -25.0600
            17  C1y C    21.4146  -24.3600
            18  O1a O    12.9276  -29.2600
            19  C1a C    16.5649  -25.7600
            20  C1a C    20.2022  -23.6600
            21  C5a C    21.4146  -22.9600
            22  C1a C    22.6311  -22.2577
            23  O5a O    20.2062  -22.2623
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Down
            22    5  19 1
            23   12  20 1
            24   17  21 1
            25   21  22 1
            26   21  23 2
///
ENTRY       C05481                      Compound
NAME        Cortolone
FORMULA     C21H34O5
MASS        366.2406
REACTION    R04831
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.53
DBLINKS     CAS: 516-42-7
            PubChem: 7841
            3DMET: B05055
            NIKKAJI: J6.310J
ATOM        26
            1   C1x C    14.4900  -25.1300
            2   C1y C    14.4900  -26.5300
            3   C1x C    15.7024  -27.2300
            4   C1y C    16.9149  -26.5300
            5   C1z C    16.9149  -25.1300
            6   C1x C    15.7024  -24.4300
            7   C1x C    18.1273  -27.2300
            8   C1x C    19.3397  -26.5300
            9   C1y C    19.3397  -25.1300
            10  C1y C    18.1273  -24.4300
            11  C1y C    20.5522  -24.4300
            12  C1z C    20.5522  -23.0300
            13  C1x C    19.3397  -22.3300
            14  C5x C    18.1273  -23.0300
            15  C1x C    22.9770  -24.4300
            16  C1x C    22.9770  -23.0300
            17  C1z C    21.7646  -22.3300
            18  O1a O    13.2776  -27.2300
            19  C1c C    21.7646  -20.9300
            20  C1b C    22.9811  -20.2277
            21  O1a O    24.1786  -20.9192
            22  O1a O    20.5562  -20.2323
            23  C1a C    20.5522  -21.6300
            24  C1a C    16.9149  -23.7300
            25  O5x O    16.9169  -22.3312
            26  O1a O    23.1169  -21.9677
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Down
            22   17  19 1
            23   19  20 1
            24   20  21 1
            25   19  22 1 #Up
            26   12  23 1 #Up
            27    5  24 1 #Up
            28   14  25 2
            29   17  26 1 #Down
///
ENTRY       C05482                      Compound
NAME        Cortol
FORMULA     C21H36O5
MASS        368.2563
REACTION    R04834
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.53
DBLINKS     PubChem: 7842
            3DMET: B05056
            NIKKAJI: J6.307J
ATOM        26
            1   C1x C    14.1400  -26.9500
            2   C1y C    14.1400  -28.3500
            3   C1x C    15.3524  -29.0500
            4   C1y C    16.5649  -28.3500
            5   C1z C    16.5649  -26.9500
            6   C1x C    15.3524  -26.2500
            7   C1x C    17.7773  -29.0500
            8   C1x C    18.9897  -28.3500
            9   C1y C    18.9897  -26.9500
            10  C1y C    17.7773  -26.2500
            11  C1y C    20.2022  -26.2500
            12  C1z C    20.2022  -24.8500
            13  C1x C    18.9897  -24.1500
            14  C1y C    17.7773  -24.8500
            15  C1x C    22.6270  -26.2500
            16  C1x C    22.6270  -24.8500
            17  C1z C    21.4146  -24.1500
            18  C1a C    16.5649  -25.5500
            19  O1a O    16.5669  -24.1512
            20  C1a C    20.2022  -23.4500
            21  C1c C    21.4146  -22.7500
            22  C1b C    22.6311  -22.0477
            23  O1a O    23.8286  -22.7392
            24  O1a O    20.2062  -22.0523
            25  O1a O    22.7669  -23.7877
            26  O1a O    12.9276  -29.0500
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1
            25   21  22 1
            26   22  23 1
            27   21  24 1 #Up
            28   17  25 1 #Down
            29    2  26 1 #Down
///
ENTRY       C05483                      Compound
NAME        3alpha,20alpha,21-Trihydroxy-5beta-pregnane-11-one
FORMULA     C21H34O4
MASS        350.2457
REACTION    R04844
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.53
DBLINKS     PubChem: 7843
            3DMET: B05057
            NIKKAJI: J2.755.996D
ATOM        25
            1   C1x C    12.6000  -28.7000
            2   C1y C    12.6000  -30.1000
            3   C1x C    13.8124  -30.8000
            4   C1y C    15.0249  -30.1000
            5   C1z C    15.0249  -28.7000
            6   C1x C    13.8124  -28.0000
            7   C1x C    16.2373  -30.8000
            8   C1x C    17.4497  -30.1000
            9   C1y C    17.4497  -28.7000
            10  C1y C    16.2373  -28.0000
            11  C1y C    18.6622  -28.0000
            12  C1z C    18.6622  -26.6000
            13  C1x C    17.4497  -25.9000
            14  C5x C    16.2373  -26.6000
            15  C1x C    21.0870  -28.0000
            16  C1x C    21.0870  -26.6000
            17  C1y C    19.8746  -25.9000
            18  C1a C    18.6622  -25.2000
            19  C1c C    19.8746  -24.5000
            20  C1b C    21.0911  -23.7977
            21  O1a O    18.6662  -23.8023
            22  O1a O    22.2886  -24.4892
            23  O5x O    15.0269  -25.9012
            24  C1a C    15.0249  -27.3000
            25  O1a O    11.3876  -30.8000
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   19  21 1
            25   20  22 1
            26   14  23 2
            27    5  24 1
            28    2  25 1 #Down
///
ENTRY       C05484                      Compound
NAME        Pregnanediol;
            5beta-Pregnane-3alpha,20alpha-diol;
            Pregnandiol;
            Diol
FORMULA     C21H36O2
MASS        320.2715
REMARK      Same as: D00189
REACTION    R04847
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.53
DBLINKS     CAS: 80-92-2
            PubChem: 7844
            3DMET: B05058
            NIKKAJI: J4.884D
ATOM        23
            1   C1x C    28.5600  -18.2000
            2   C1y C    28.5600  -19.6000
            3   C1x C    29.7500  -20.3000
            4   C1y C    30.9400  -19.6000
            5   C1z C    30.9400  -18.2000
            6   C1x C    29.7500  -17.5000
            7   C1x C    32.1300  -20.3000
            8   C1x C    33.2500  -19.6000
            9   C1y C    33.2500  -18.2000
            10  C1y C    32.1300  -17.5000
            11  C1y C    34.4400  -17.5000
            12  C1z C    34.4400  -16.1700
            13  C1x C    33.2500  -15.4700
            14  C1x C    32.1300  -16.1700
            15  C1x C    36.8200  -17.5000
            16  C1x C    36.8200  -16.1700
            17  C1y C    35.6300  -15.4700
            18  C1c C    35.6300  -14.1400
            19  C1a C    36.8200  -13.4400
            20  O1a O    34.4400  -13.4400
            21  C1a C    34.4400  -14.7700
            22  C1a C    30.9400  -16.8700
            23  O1a O    27.3700  -20.3000
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1
            22   18  19 1
            23   18  20 1 #Up
            24   12  21 1 #Up
            25    5  22 1 #Up
            26    2  23 1 #Down
///
ENTRY       C05485                      Compound
NAME        21-Hydroxypregnenolone
FORMULA     C21H32O3
MASS        332.2351
REACTION    R03784 R04163
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.145       1.14.99.10      5.3.3.1
DBLINKS     CAS: 1164-98-3
            PubChem: 7845
            ChEBI: 28043
            3DMET: B05059
            NIKKAJI: J924.614B
ATOM        24
            1   C1x C    11.1300  -24.5000
            2   C1y C    11.1300  -25.9000
            3   C1x C    12.3424  -26.6000
            4   C2y C    13.5549  -25.9000
            5   C1z C    13.5549  -24.5000
            6   C1x C    12.3424  -23.8000
            7   C2x C    14.7673  -26.6000
            8   C1x C    15.9797  -25.9000
            9   C1y C    15.9797  -24.5000
            10  C1y C    14.7673  -23.8000
            11  C1y C    17.1922  -23.8000
            12  C1z C    17.1922  -22.4000
            13  C1x C    15.9797  -21.7000
            14  C1x C    14.7673  -22.4000
            15  C1x C    19.6170  -23.8000
            16  C1x C    19.6170  -22.4000
            17  C1y C    18.4046  -21.7000
            18  O1a O     9.9176  -26.6000
            19  C1a C    13.5549  -23.1002
            20  C5a C    18.4046  -20.3000
            21  C1a C    17.1922  -21.0000
            22  C1b C    19.6211  -19.5977
            23  O5a O    17.1962  -19.6023
            24  O1a O    20.8186  -20.2892
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22    5  19 1 #Up
            23   17  20 1 #Up
            24   12  21 1 #Up
            25   20  22 1
            26   20  23 2
            27   22  24 1
///
ENTRY       C05487                      Compound
NAME        17alpha,21-Dihydroxypregnenolone
FORMULA     C21H32O4
MASS        348.2301
REACTION    R04675 R04849 R04850
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.145       1.14.15.4       1.14.99.10      5.3.3.1
DBLINKS     CAS: 1167-48-2
            PubChem: 7846
            ChEBI: 27832
            3DMET: B05060
            NIKKAJI: J2.756.013J
ATOM        25
            1   C1x C    12.0400  -25.9700
            2   C1y C    12.0400  -27.3700
            3   C1x C    13.2524  -28.0700
            4   C2y C    14.4649  -27.3700
            5   C1z C    14.4649  -25.9700
            6   C1x C    13.2524  -25.2700
            7   C2x C    15.6773  -28.0700
            8   C1x C    16.8897  -27.3700
            9   C1y C    16.8897  -25.9700
            10  C1y C    15.6773  -25.2700
            11  C1y C    18.1022  -25.2700
            12  C1z C    18.1022  -23.8700
            13  C1x C    16.8897  -23.1700
            14  C1x C    15.6773  -23.8700
            15  C1x C    20.5270  -25.2700
            16  C1x C    20.5270  -23.8700
            17  C1z C    19.3146  -23.1700
            18  C1a C    14.4649  -24.5702
            19  O1a O    10.8276  -28.0700
            20  C1a C    18.1022  -22.4703
            21  C5a C    19.3146  -21.7700
            22  C1b C    20.5311  -21.0677
            23  O5a O    18.1062  -21.0723
            24  O1a O    21.7286  -21.7592
            25  O1a O    20.6669  -22.8077
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22    2  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1 #Up
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   17  25 1 #Down
///
ENTRY       C05488                      Compound
NAME        11-Deoxycortisol;
            Cortodoxone
FORMULA     C21H30O4
MASS        346.2144
REMARK      Same as: D03595
REACTION    R02843 R03326 R04849
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.145       1.14.15.4       1.14.99.10      5.3.3.1
DBLINKS     CAS: 152-58-9
            PubChem: 7847
            ChEBI: 28324
            3DMET: B01864
            NIKKAJI: J5.867J
ATOM        25
            1   C1y C    24.9786  -14.0059
            2   C1y C    23.7709  -14.7118
            3   C1z C    24.9786  -12.6290
            4   C1x C    27.3765  -14.0176
            5   C1y C    22.5806  -14.0293
            6   C1x C    23.7825  -16.0947
            7   C1z C    26.1804  -11.9405
            8   C1x C    23.7650  -11.9464
            9   C1a C    24.9727  -11.2754
            10  C1x C    27.3765  -12.6407
            11  C1z C    21.3962  -14.7235
            12  C1x C    22.6391  -12.6407
            13  C1x C    22.5922  -16.7714
            14  C5a C    26.1804  -10.5929
            15  O1a O    27.1198  -11.4563
            16  C2y C    21.3962  -16.0887
            17  C1x C    20.2177  -14.0467
            18  C1a C    21.3845  -13.3699
            19  C1b C    27.3590   -9.9161
            20  O5a O    25.0136   -9.9044
            21  C2x C    20.2177  -16.7714
            22  C1x C    19.0450  -14.7235
            23  O1a O    28.5726  -10.6220
            24  C5x C    19.0450  -16.0887
            25  O5x O    17.8723  -16.7539
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   14  20 2
            20   16  21 2
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   24  25 2
            25    7  10 1
            26    8  12 1
            27   13  16 1
            28   22  24 1
///
ENTRY       C05489                      Compound
NAME        11beta,17alpha,21-Trihydroxypregnenolone
FORMULA     C21H32O5
MASS        364.225
REACTION    R02840 R04850
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.145       1.14.15.4       5.3.3.1
DBLINKS     PubChem: 7848
            ChEBI: 27783
            3DMET: B05061
            NIKKAJI: J2.756.014H
ATOM        26
            1   C1x C    13.7200  -25.7600
            2   C1y C    13.7200  -27.1600
            3   C1x C    14.9324  -27.8600
            4   C2y C    16.1449  -27.1600
            5   C1z C    16.1449  -25.7600
            6   C1x C    14.9324  -25.0600
            7   C2x C    17.3573  -27.8600
            8   C1x C    18.5697  -27.1600
            9   C1y C    18.5697  -25.7600
            10  C1y C    17.3573  -25.0600
            11  C1y C    19.7822  -25.0600
            12  C1z C    19.7822  -23.6600
            13  C1x C    18.5697  -22.9600
            14  C1y C    17.3573  -23.6600
            15  C1x C    22.2070  -25.0600
            16  C1x C    22.2070  -23.6600
            17  C1z C    20.9946  -22.9600
            18  C1a C    19.7822  -22.2600
            19  C1a C    16.1449  -24.3600
            20  O1a O    12.5076  -27.8600
            21  C5a C    20.9946  -21.5600
            22  O1a O    22.3469  -22.5977
            23  C1b C    22.2111  -20.8577
            24  O5a O    19.7862  -20.8623
            25  O1a O    23.4086  -21.5492
            26  O1a O    16.1469  -22.9612
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1
            22    5  19 1
            23    2  20 1
            24   17  21 1
            25   17  22 1 #Down
            26   21  23 1
            27   21  24 2
            28   23  25 1
            29   14  26 1
///
ENTRY       C05490                      Compound
NAME        11-Dehydrocorticosterone
FORMULA     C21H28O4
MASS        344.1988
REMARK
REACTION    R03848 R08994
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.1.1.146       1.1.1.-
DBLINKS     CAS: 72-23-1
            PubChem: 7849
            LIPIDMAPS: LMST02030101
            3DMET: B05062
            NIKKAJI: J5.250G
ATOM        25
            1   C1x C     9.5900  -15.7500
            2   C5x C     9.5900  -17.1500
            3   C2x C    10.8024  -17.8500
            4   C2y C    12.0149  -17.1500
            5   C1z C    12.0149  -15.7500
            6   C1x C    10.8024  -15.0500
            7   C1x C    13.2273  -17.8500
            8   C1x C    14.4397  -17.1500
            9   C1y C    14.4397  -15.7500
            10  C1y C    13.2273  -15.0500
            11  C1y C    15.6522  -15.0500
            12  C1z C    15.6522  -13.6500
            13  C1x C    14.4397  -12.9500
            14  C5x C    13.2273  -13.6500
            15  C1x C    18.0770  -15.0500
            16  C1x C    18.0770  -13.6500
            17  C1y C    16.8646  -12.9500
            18  C1a C    15.6522  -12.2500
            19  C5a C    16.8646  -11.5500
            20  C1b C    18.0811  -10.8477
            21  O5a O    15.6562  -10.8523
            22  O1a O    19.2786  -11.5392
            23  O5x O    12.0169  -12.9512
            24  C1a C    12.0149  -14.3500
            25  O5x O     8.3776  -17.8500
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   19  21 2
            25   20  22 1
            26   14  23 2
            27    5  24 1
            28    2  25 2
///
ENTRY       C05497                      Compound
NAME        21-Deoxycortisol;
            4-Pregnene-11beta,17alpha-diol-3,20-dione;
            11beta,17alpha-Dihydroxyprogesterone
FORMULA     C21H30O4
MASS        346.2144
REMARK
REACTION    R02838 R03329 R04852
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.14.15.4       1.14.99.9       1.14.99.10
DBLINKS     CAS: 641-77-0
            PubChem: 7850
            LIPIDMAPS: LMST02030102
            3DMET: B05063
            NIKKAJI: J205.915K
ATOM        25
            1   C1y C    26.7862  -17.1838
            2   C1y C    27.9808  -16.4846
            3   C1y C    25.6033  -16.5079
            4   C1x C    26.7920  -18.5591
            5   C1z C    27.9866  -15.1151
            6   C1x C    30.3640  -16.4262
            7   C1z C    24.4262  -17.1955
            8   C1y C    25.5917  -15.1327
            9   C1x C    25.6091  -19.2291
            10  C1z C    29.1754  -14.4275
            11  C1x C    26.7803  -14.4334
            12  C1a C    27.9808  -13.7691
            13  C1x C    30.3640  -15.1268
            14  C2y C    24.4262  -18.5532
            15  C1x C    23.2432  -16.5253
            16  C1a C    24.4145  -15.8494
            17  O1a O    24.3795  -14.4451
            18  C5a C    29.1811  -13.0872
            19  O1a O    30.2241  -13.6175
            20  C2x C    23.2432  -19.2350
            21  C1x C    22.0836  -17.1955
            22  C1a C    30.3407  -12.4230
            23  O5a O    28.0158  -12.4113
            24  C5x C    22.0836  -18.5532
            25  O5x O    20.9181  -19.2175
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1
            17   10  18 1
            18   10  19 1 #Down
            19   14  20 2
            20   15  21 1
            21   18  22 1
            22   18  23 2
            23   20  24 1
            24   24  25 2
            25    8  11 1
            26    9  14 1
            27   10  13 1
            28   21  24 1
///
ENTRY       C05498                      Compound
NAME        11beta-Hydroxyprogesterone
FORMULA     C21H30O3
MASS        330.2195
REACTION    R02218 R03849 R04852
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.14.15.4       1.14.99.9       1.14.99.10
DBLINKS     CAS: 600-57-7
            PubChem: 7851
            ChEBI: 28247
            3DMET: B05064
            NIKKAJI: J66.993H
ATOM        24
            1   C1x C    12.7400  -27.0900
            2   C5x C    12.7400  -28.4900
            3   C2x C    13.9524  -29.1900
            4   C2y C    15.1649  -28.4900
            5   C1z C    15.1649  -27.0900
            6   C1x C    13.9524  -26.3900
            7   C1x C    16.3773  -29.1900
            8   C1x C    17.5897  -28.4900
            9   C1y C    17.5897  -27.0900
            10  C1y C    16.3773  -26.3900
            11  C1y C    18.8022  -26.3900
            12  C1z C    18.8022  -24.9900
            13  C1x C    17.5897  -24.2900
            14  C1y C    16.3773  -24.9900
            15  C1x C    21.2270  -26.3900
            16  C1x C    21.2270  -24.9900
            17  C1y C    20.0146  -24.2900
            18  C1a C    15.1649  -25.6900
            19  C5a C    20.0146  -22.8900
            20  C1a C    18.8022  -23.5900
            21  O1a O    15.1669  -24.2912
            22  O5x O    11.5276  -29.1900
            23  C1a C    21.2311  -22.1877
            24  O5a O    18.8062  -22.1923
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   17  19 1 #Up
            23   12  20 1 #Up
            24   14  21 1 #Up
            25    2  22 2
            26   19  23 1
            27   19  24 2
///
ENTRY       C05499                      Compound
NAME        17alpha,20alpha-Dihydroxycholesterol
FORMULA     C27H46O3
MASS        418.3447
REMARK
REACTION    R04676 R04853
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      1.14.15.6       1.14.99.9
DBLINKS     PubChem: 7852
            ChEBI: 783
            3DMET: B05065
            NIKKAJI: J2.756.020B
ATOM        30
            1   C1y C    37.3102  -24.1517
            2   C1y C    36.1408  -24.8265
            3   C1z C    37.3102  -22.8019
            4   C1x C    39.6488  -24.1517
            5   C1y C    34.9772  -24.1517
            6   C1x C    36.1349  -26.1763
            7   C1z C    38.4912  -22.1272
            8   C1x C    36.1408  -22.1272
            9   C1a C    37.3043  -21.4522
            10  C1x C    39.6488  -22.8019
            11  C1z C    33.7963  -24.8265
            12  C1x C    34.9772  -22.8019
            13  C2x C    34.9772  -26.8511
            14  C1d C    38.4912  -20.7774
            15  C2y C    33.7963  -26.1763
            16  C1x C    32.6328  -24.1517
            17  C1a C    33.7846  -23.4768
            18  C1b C    39.6838  -20.0909
            19  C1a C    37.2926  -20.1551
            20  C1x C    32.6328  -26.8511
            21  C1x C    31.4635  -24.8265
            22  C1b C    40.8764  -20.7831
            23  C1y C    31.4635  -26.1763
            24  C1b C    42.0690  -20.0909
            25  O1a O    30.2826  -26.8511
            26  C1c C    43.2675  -20.7831
            27  C1a C    44.4601  -20.0967
            28  C1a C    43.2617  -22.3712
            29  O1a O    39.6187  -21.5343
            30  O1a O    38.4912  -19.3091
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
            32    7  29 1 #Down
            33   14  30 1 #Up
///
ENTRY       C05500                      Compound
NAME        20alpha-Hydroxycholesterol;
            20-Hydroxycholesterol
FORMULA     C27H46O2
MASS        402.3498
REMARK
REACTION    R01454 R04853 R04854
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.14.15.6       1.14.99.9
DBLINKS     CAS: 516-72-3
            PubChem: 7853
            ChEBI: 1296
            3DMET: B01865
            NIKKAJI: J631.217I
ATOM        29
            1   C1x C    32.0691  -26.2326
            2   C1y C    32.0691  -27.6068
            3   C1x C    33.2592  -28.2939
            4   C2y C    34.4494  -27.6068
            5   C1z C    34.4494  -26.2326
            6   C1x C    33.2592  -25.5455
            7   C2x C    35.6395  -28.2939
            8   C1x C    36.8296  -27.6068
            9   C1y C    36.8296  -26.2326
            10  C1y C    35.6395  -25.5455
            11  C1y C    38.0198  -25.5455
            12  C1z C    38.0198  -24.1712
            13  C1x C    36.8296  -23.4841
            14  C1x C    35.6395  -24.1712
            15  C1x C    40.3999  -25.5455
            16  C1x C    40.3999  -24.1712
            17  C1y C    39.2098  -23.4841
            18  C1a C    38.0198  -22.7970
            19  C1a C    34.4494  -24.8583
            20  O1a O    30.8790  -28.2939
            21  C1d C    40.3999  -22.7970
            22  O1a O    41.5775  -23.4769
            23  C1b C    40.3999  -21.4228
            24  C1a C    41.5775  -22.1170
            25  C1b C    41.5776  -20.7429
            26  C1b C    41.5777  -19.3617
            27  C1c C    42.7481  -18.6858
            28  C1a C    43.9117  -19.3576
            29  C1a C    42.7483  -17.3003
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22    5  19 1 #Up
            23    2  20 1 #Up
            24   17  21 1
            25   21  22 1
            26   21  23 1
            27   21  24 1 #Up
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 1
///
ENTRY       C05501                      Compound
NAME        20alpha,22beta-Dihydroxycholesterol;
            (22R)-20alpha,22-Dihydroxycholesterol
FORMULA     C27H46O3
MASS        418.3447
REMARK
REACTION    R03933 R04854 R04855
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.14.15.6
DBLINKS     PubChem: 7854
            ChEBI: 1294
            3DMET: B05066
            NIKKAJI: J401.177E
ATOM        30
            1   C1y C    26.9810  -23.8288
            2   C1y C    25.8103  -24.5044
            3   C1z C    26.9810  -22.4775
            4   C1x C    29.3223  -23.8288
            5   C1y C    24.6454  -23.8288
            6   C1x C    25.8044  -25.8557
            7   C1y C    28.1634  -21.8020
            8   C1x C    25.8103  -21.8020
            9   C1a C    26.9751  -21.1263
            10  C1x C    29.3223  -22.4775
            11  C1z C    23.4631  -24.5044
            12  C1x C    24.6454  -22.4775
            13  C2x C    24.6454  -26.5313
            14  C1d C    28.1634  -20.4507
            15  C2y C    23.4631  -25.8557
            16  C1x C    22.2983  -23.8288
            17  C1a C    23.4514  -23.1532
            18  C1c C    29.3573  -19.7634
            19  C1a C    26.9634  -19.8277
            20  C1x C    22.2983  -26.5313
            21  C1x C    21.1276  -24.5044
            22  C1b C    30.5513  -20.4564
            23  C1y C    21.1276  -25.8557
            24  C1b C    31.7453  -19.7634
            25  O1a O    19.9453  -26.5313
            26  C1c C    32.9451  -20.4564
            27  C1a C    34.1391  -19.7692
            28  C1a C    32.9393  -22.0463
            29  O1a O    28.1634  -18.9807
            30  O1a O    29.3603  -18.3403
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
            32   14  29 1 #Up
            33   18  30 1 #Down
///
ENTRY       C05502                      Compound
NAME        22beta-Hydroxycholesterol;
            (22R)-22-Hydroxycholesterol
FORMULA     C27H46O2
MASS        402.3498
REMARK
REACTION    R02723 R04855
PATHWAY     ko00140  Steroid hormone biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.14.15.6
DBLINKS     CAS: 17954-98-2
            PubChem: 7855
            ChEBI: 1301
            LipidBank: SST9039
            3DMET: B01866
            NIKKAJI: J14.202F
ATOM        29
            1   C1y C    27.6104  -24.8784
            2   C1y C    26.4397  -25.5539
            3   C1z C    27.6104  -23.5271
            4   C1x C    29.9516  -24.8784
            5   C1y C    25.2748  -24.8784
            6   C1x C    26.4338  -26.9052
            7   C1y C    28.7927  -22.8516
            8   C1x C    26.4397  -22.8516
            9   C1a C    27.6045  -22.1759
            10  C1x C    29.9516  -23.5271
            11  C1z C    24.0925  -25.5539
            12  C1x C    25.2748  -23.5271
            13  C2x C    25.2748  -27.5808
            14  C1c C    28.7927  -21.5003
            15  C2y C    24.0925  -26.9052
            16  C1x C    22.9278  -24.8784
            17  C1a C    24.0808  -24.2028
            18  C1c C    29.9866  -20.8130
            19  C1a C    27.5928  -20.8073
            20  C1x C    22.9278  -27.5808
            21  C1x C    21.7571  -25.5539
            22  C1b C    31.1806  -21.5060
            23  C1y C    21.7571  -26.9052
            24  C1b C    32.3745  -20.8130
            25  O1a O    20.5748  -27.5808
            26  C1c C    33.5743  -21.5060
            27  C1a C    34.7683  -20.8188
            28  C1a C    33.5685  -23.0959
            29  O1a O    29.9896  -19.3903
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    7  10 1
            29    8  12 1
            30   13  15 2
            31   21  23 1
            32   18  29 1 #Down
///
ENTRY       C05503                      Compound
NAME        Estradiol-17beta 3-glucuronide;
            17beta-Estradiol 3-(beta-D-glucuronide)
FORMULA     C24H32O8
MASS        448.2097
REMARK
REACTION    R03091
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      2.4.1.17
DBLINKS     PubChem: 7856
            ChEBI: 36489
            LIPIDMAPS: LMST05010007
            3DMET: B01867
            NIKKAJI: J506.208J
ATOM        32
            1   C1y C    32.9217  -16.0523
            2   C1y C    31.7129  -15.3339
            3   C1y C    34.1423  -15.3515
            4   C1x C    32.9217  -17.4539
            5   C8y C    30.4924  -16.0406
            6   C1x C    31.7246  -13.9383
            7   C1z C    34.1480  -13.9557
            8   C1x C    36.5540  -15.3166
            9   C1x C    31.7012  -18.1487
            10  C8y C    30.4866  -17.4422
            11  C8x C    29.2719  -15.3339
            12  C1x C    32.9509  -13.2434
            13  C1y C    35.3685  -13.2668
            14  C1a C    34.1423  -12.5543
            15  C1x C    36.5716  -13.9908
            16  C8x C    29.2719  -18.1430
            17  C8x C    28.0630  -16.0406
            18  O1a O    35.3628  -11.8593
            19  C8y C    28.0573  -17.4422
            20  O2a O    26.8310  -18.1430
            21  C1y C    25.7621  -18.8321
            22  O2x O    24.5359  -18.2012
            23  C1y C    25.7331  -20.1635
            24  C1y C    23.4846  -18.8962
            25  C1y C    24.6118  -20.8467
            26  O1a O    26.8718  -20.7883
            27  C1y C    23.4439  -20.2219
            28  C6a C    22.2642  -18.2713
            29  O1a O    24.6468  -22.1548
            30  O1a O    22.3284  -20.9051
            31  O6a O    22.2875  -16.9633
            32  O6a O    21.1429  -18.9604
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1 #Up
            18   16  19 2
            19   19  20 1
            20   21  20 1 #Up
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 1 #Down
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 2
            32    7  12 1
            33    9  10 1
            34   13  15 1
            35   17  19 1
            36   25  27 1
///
ENTRY       C05504                      Compound
NAME        16-Glucuronide-estriol;
            16alpha,17beta-Estriol 16-(beta-D-glucuronide)
FORMULA     C24H32O9
MASS        464.2046
REMARK
REACTION    R04683
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      2.4.1.17
DBLINKS     CAS: 1852-50-2
            PubChem: 7857
            LIPIDMAPS: LMST05010008
            3DMET: B01868
            NIKKAJI: J459.851B
ATOM        33
            1   C1y C    15.6422  -15.1671
            2   C1y C    14.9284  -15.5844
            3   C1z C    15.6422  -14.3395
            4   C1x C    17.0698  -15.1706
            5   C1y C    14.2147  -15.1740
            6   C1x C    14.9319  -16.4085
            7   C1y C    16.3629  -13.9257
            8   C1x C    14.9250  -13.9326
            9   C1a C    15.5802  -13.5016
            10  C1y C    17.0733  -14.3430
            11  C8y C    13.5078  -15.5878
            12  C1x C    14.2216  -14.3085
            13  C1x C    14.2181  -16.8154
            14  O1a O    16.3629  -13.1223
            15  O2a O    17.7767  -13.9464
            16  C8y C    13.5078  -16.4051
            17  C8x C    12.7974  -15.1913
            18  C1y C    18.4733  -14.3430
            19  C8x C    12.7974  -16.8189
            20  C8x C    12.1009  -15.5878
            21  O2x O    19.1733  -13.9499
            22  C1y C    18.4698  -15.1464
            23  C8y C    12.1009  -16.4051
            24  C1y C    19.8664  -14.3499
            25  C1y C    19.1629  -15.5533
            26  O1a O    17.7698  -15.5464
            27  O1a O    11.3974  -16.8051
            28  C1y C    19.8595  -15.1533
            29  C6a C    20.5629  -13.9568
            30  O1a O    19.1595  -16.3533
            31  O1a O    20.5526  -15.5602
            32  O6a O    21.2526  -14.3568
            33  O6a O    20.5560  -13.1533
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   10  15 1 #Down
            15   11  16 2
            16   11  17 1
            17   18  15 1 #Down
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   21  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Down
            29   25  30 1 #Down
            30   28  31 1 #Up
            31   29  32 1
            32   29  33 2
            33    7  10 1
            34    8  12 1
            35   13  16 1
            36   20  23 1
            37   25  28 1
///
ENTRY       C05511                      Compound
NAME        alpha-D-Ribose 1-diphosphate
DBLINKS     PubChem: 7858
            ChEBI: 28764
///
ENTRY       C05512                      Compound
NAME        Deoxyinosine
FORMULA     C10H12N4O4
MASS        252.0859
REACTION    R02556 R02748
PATHWAY     ko00230  Purine metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.2.1         2.4.2.4         3.5.4.4
DBLINKS     CAS: 890-38-0
            PubChem: 7859
            ChEBI: 28997
            PDB-CCD: 2ND
            3DMET: B01869
            NIKKAJI: J128.131C
ATOM        18
            1   N4y N     0.1724    0.3828
            2   C8y C     0.8034   -0.0517
            3   C1y C    -0.5862    0.1379
            4   C8x C     0.4552    1.2069
            5   C8y C     1.5310    0.4828
            6   N5x N     0.8828   -0.8897
            7   O2x O    -1.2586    0.6414
            8   C1x C    -0.8379   -0.6000
            9   N5x N     1.3103    1.2034
            10  C8y C     2.2690    0.1586
            11  C8x C     1.6621   -1.2379
            12  C1y C    -1.9069    0.1724
            13  C1y C    -1.6552   -0.6000
            14  N4x N     2.3655   -0.7172
            15  O5x O     2.9207    0.6448
            16  C1b C    -2.6897    0.4310
            17  O1a O    -2.1379   -1.2655
            18  O1a O    -3.3034   -0.1207
BOND        20
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18    5   9 1
            19   11  14 1
            20   12  13 1
///
ENTRY       C05513                      Compound
NAME        Urate-3-ribonucleoside;
            Uric acid ribonucleoside
FORMULA     C10H12N4O7
MASS        300.0706
REACTION    R02646
PATHWAY     ko00230  Purine metabolism
ENZYME      2.4.2.16
DBLINKS     PubChem: 7860
            ChEBI: 50547
            NIKKAJI: J2.328.067A
ATOM        21
            1   C1y C    37.0905  -22.7805
            2   N4y N    38.6268  -22.2991
            3   O2x O    36.0103  -21.9834
            4   C1y C    36.6804  -24.1381
            5   C8y C    39.8325  -22.9930
            6   C8y C    38.6352  -20.9168
            7   C1y C    34.8780  -22.8095
            8   C1y C    35.2940  -24.1381
            9   O1a O    37.4949  -25.2529
            10  N4x N    41.0456  -22.2992
            11  O5x O    39.8423  -24.3773
            12  C8y C    39.8290  -20.2150
            13  C1b C    33.5610  -22.3820
            14  O1a O    34.4736  -25.2471
            15  C8y C    41.0403  -20.9080
            16  O1a O    32.4462  -23.2080
            17  O5x O    42.2489  -20.2209
            18  N4x N    39.5304  -18.8628
            19  C8y C    38.1521  -18.7288
            20  N4x N    37.5988  -19.9983
            21  O5x O    37.4555  -17.5444
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17    7   8 1
            18   12  15 1
            19   12  18 1
            20   18  19 1
            21   19  20 1
            22    6  20 1
            23   19  21 2
///
ENTRY       C05515                      Compound
NAME        5-Ureido-4-imidazole carboxylate;
            4-Ureido-5-imidazolecarboxylic acid
FORMULA     C5H6N4O3
MASS        170.044
REACTION    R02141 R04857
PATHWAY     ko00230  Purine metabolism
ENZYME      3.5.2.-         3.5.3.-
DBLINKS     PubChem: 7861
            ChEBI: 27580
            3DMET: B00782
            NIKKAJI: J805.606D
ATOM        12
            1   C8y C     7.1592   -5.5931
            2   C8y C     7.1585   -4.7667
            3   N4x N     7.9431   -5.8453
            4   N5x N     7.9431   -4.5107
            5   C8x C     8.4303   -5.1801
            6   C6a C     6.4504   -4.3399
            7   O6a O     6.4611   -3.5133
            8   O6a O     5.7274   -4.7439
            9   N1b N     6.7853   -6.3299
            10  C5a C     5.9596   -6.3741
            11  O5a O     5.5856   -7.1109
            12  N1a N     5.5079   -5.6816
BOND        12
            1     2   6 1
            2     1   2 2
            3     6   7 1
            4     1   3 1
            5     6   8 2
            6     2   4 1
            7     1   9 1
            8     3   5 1
            9     9  10 1
            10    4   5 2
            11   10  11 2
            12   10  12 1
///
ENTRY       C05516                      Compound
NAME        5-Amino-4-imidazole carboxylate;
            4-Amino-5-imidazolecarboxylic acid
FORMULA     C4H5N3O2
MASS        127.0382
REACTION    R04732 R04857
PATHWAY     ko00230  Purine metabolism
ENZYME      3.5.3.-         4.1.1.-
DBLINKS     PubChem: 7862
            ChEBI: 28280
            3DMET: B00783
            NIKKAJI: J2.361.602E
ATOM        9
            1   C8y C     6.5592   -7.6931
            2   C8y C     6.5585   -6.8667
            3   N4x N     7.3431   -7.9453
            4   N5x N     7.3431   -6.6107
            5   C8x C     7.8303   -7.2801
            6   C6a C     5.8462   -6.4441
            7   O6a O     5.8611   -5.6133
            8   O6a O     5.1233   -6.8439
            9   N1a N     5.8891   -8.1769
BOND        9
            1     3   5 1
            2     4   5 2
            3     2   6 1
            4     1   2 2
            5     6   7 1
            6     1   3 1
            7     6   8 2
            8     2   4 1
            9     1   9 1
///
ENTRY       C05519                      Compound
NAME        L-Allothreonine;
            L-allo-Threonine
FORMULA     C4H9NO3
MASS        119.0582
REACTION    R06171
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko01100  Metabolic pathways
ENZYME      4.1.2.5
DBLINKS     CAS: 28954-12-3
            PubChem: 7864
            ChEBI: 28718
            PDB-CCD: ALO
            3DMET: B01870
            NIKKAJI: J1.327G
ATOM        8
            1   O6a O    22.5407  -18.2704
            2   C6a C    23.7531  -17.5704
            3   C1c C    24.9657  -18.2704
            4   C1c C    26.1781  -17.5704
            5   C1a C    27.3906  -18.2704
            6   O6a O    23.7531  -16.1705
            7   N1a N    24.9657  -19.6703
            8   O1a O    26.1781  -16.1700
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     3   7 1 #Down
            7     4   8 1 #Up
///
ENTRY       C05520                      Compound
NAME        2-Amino-3-oxoadipate;
            2-Amino-3-oxohexanedioic acid
FORMULA     C6H9NO5
MASS        175.0481
REMARK
ENZYME      2.3.1.37
DBLINKS     PubChem: 7865
            ChEBI: 28095
            LIPIDMAPS: LMFA01100036
            3DMET: B05067
            NIKKAJI: J2.368.971E
ATOM        12
            1   C6a C    13.4400   -7.2333
            2   C1c C    14.6524   -7.9333
            3   C5a C    15.8649   -7.2333
            4   C1b C    17.0773   -7.9333
            5   C1b C    18.2898   -7.2333
            6   C6a C    19.5022   -7.9333
            7   O6a O    20.7146   -7.2333
            8   O6a O    19.5022   -9.3333
            9   O6a O    12.2276   -7.9333
            10  O6a O    13.4400   -5.8333
            11  N1a N    14.6524   -9.3333
            12  O5a O    15.8649   -5.8333
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     6   8 1
            8     1   9 2
            9     1  10 1
            10    2  11 1
            11    3  12 2
///
ENTRY       C05524                      Compound
NAME        Aminoacyl-L-methionine
REACTION    R00657
PATHWAY     ko00270  Cysteine and methionine metabolism
ENZYME      3.4.13.12
DBLINKS     PubChem: 7868
///
ENTRY       C05526                      Compound
NAME        S-Glutathionyl-L-cysteine
FORMULA     C13H22N4O8S2
MASS        426.0879
REACTION    R00900 R04860
PATHWAY     ko00270  Cysteine and methionine metabolism
ENZYME      1.8.1.9         1.8.1.10        1.8.4.3
DBLINKS     PubChem: 7869
            NIKKAJI: J2.756.162D
ATOM        27
            1   O6a O    19.8880  -22.0555
            2   C6a C    21.0784  -21.3552
            3   C1c C    22.3389  -22.0555
            4   C1b C    23.5293  -21.3552
            5   C1b C    24.7197  -22.0555
            6   C5a C    25.9801  -21.3552
            7   N1b N    27.1705  -22.0555
            8   C1c C    28.3609  -21.3552
            9   C5a C    29.6213  -22.0555
            10  N1b N    30.8117  -21.3552
            11  C1b C    32.0021  -22.0555
            12  C6a C    33.2625  -21.3552
            13  O6a O    34.4529  -22.0555
            14  O6a O    21.0784  -19.9548
            15  N1a N    22.3389  -23.4559
            16  O5a O    25.9801  -19.9548
            17  C1b C    28.3609  -19.9548
            18  S3a S    29.5513  -19.2545
            19  O5a O    29.6213  -23.4559
            20  O6a O    33.2625  -19.9548
            21  S3a S    29.5513  -17.8545
            22  C1b C    28.5613  -16.8645
            23  C1c C    28.5613  -15.4645
            24  C6a C    29.7737  -14.7645
            25  N1a N    27.3489  -14.7645
            26  O6a O    29.7737  -13.3645
            27  O6a O    30.9862  -15.4645
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    2  14 2
            14    3  15 1 #Down
            15    6  16 2
            16    8  17 1 #Up
            17   17  18 1
            18    9  19 2
            19   12  20 2
            20   18  21 1
            21   21  22 1
            22   23  22 1 #Down
            23   23  24 1
            24   23  25 1
            25   24  26 2
            26   24  27 1
///
ENTRY       C05527                      Compound
NAME        3-Sulfinylpyruvate;
            3-Sulfinopyruvate
FORMULA     C3H4O5S
MASS        151.9779
REACTION    R02618 R02619 R04861
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.1.-         2.6.1.1
DBLINKS     PubChem: 7870
            ChEBI: 1665
            3DMET: B00785
            NIKKAJI: J2.365.114I
ATOM        9
            1   O6a O    18.2700   -7.5600
            2   C6a C    19.4824   -6.8600
            3   C5a C    20.6949   -7.5600
            4   C1b C    21.9073   -6.8600
            5   S4a S    23.1197   -7.5600
            6   O6a O    19.4824   -5.4600
            7   O5a O    20.6949   -8.9600
            8   O1d O    23.1197   -8.9600
            9   O1d O    24.3322   -6.8600
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     3   7 2
            7     5   8 2
            8     5   9 1
///
ENTRY       C05528                      Compound
NAME        3-Sulfopyruvate;
            3-Sulfopyruvic acid
FORMULA     C3H4O6S
MASS        167.9729
REACTION    R02433 R05693 R05694 R05774 R07136 R07137 R08590
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00680  Methane metabolism
ENZYME      1.1.1.272       2.6.1.1         4.1.1.79
DBLINKS     PubChem: 7871
            ChEBI: 16894
            KNApSAcK: C00000764
            PDB-CCD: SPV
            3DMET: B00786
            NIKKAJI: J1.837.369F
ATOM        10
            1   S4a S    -1.9414    0.5310
            2   C1b C    -0.5241    0.5310
            3   O1d O    -1.9448   -0.8862
            4   O1d O    -3.3552    0.5310
            5   O1d O    -1.9448    1.9483
            6   C5a C     0.7034   -0.1759
            7   C6a C     2.3138   -0.1759
            8   O5a O     0.6966   -1.5931
            9   O6a O     2.6828   -1.5414
            10  O6a O     3.3103    0.8276
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2
///
ENTRY       C05529                      Compound
NAME        H2S2O3
FORMULA     H2S2O3
MASS        113.9445
DBLINKS     PubChem: 7872
            ChEBI: 5587
            PDB-CCD: THJ
            3DMET: B00787
            NIKKAJI: J221.613B
ATOM        5
            1   S4a S     0.0000    0.0000
            2   O1d O    -0.0034    0.8241
            3   O1d O    -0.8241    0.0034
            4   O1d O    -0.0034   -0.8241
            5   S1a S     0.8276    0.0000
BOND        4
            1     1   2 1
            2     1   3 2
            3     1   4 2
            4     1   5 1
///
ENTRY       C05533                      Compound
NAME        Oxaloglutarate
FORMULA     C7H8O7
MASS        204.027
REACTION    R01936 R04862
PATHWAY     ko00300  Lysine biosynthesis
ENZYME      1.1.1.87
DBLINKS     PubChem: 7875
            ChEBI: 7814
            3DMET: B05068
            NIKKAJI: J39.061E
ATOM        14
            1   C1c C    -0.1103   -0.1793
            2   C5a C     0.5931   -1.4069
            3   C1b C     1.1207    0.5241
            4   C6a C    -1.4793    0.1862
            5   C6a C    -0.6345   -2.1103
            6   O5a O     1.9621   -1.7690
            7   C1b C     0.1207    1.5241
            8   O6a O    -1.8483    1.5552
            9   O6a O    -2.4828   -0.8172
            10  O6a O    -1.8586   -1.3966
            11  O6a O    -0.6379   -3.5276
            12  C6a C     1.3448    2.2345
            13  O6a O     2.5724    1.5310
            14  O6a O     1.3379    3.6517
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   12  13 1
            13   12  14 2
///
ENTRY       C05535                      Compound
NAME        alpha-Aminoadipoyl-S-acyl enzyme;
            Aminoadip.-S
FORMULA     C6H10NO3SR
REACTION    R04390 R04863
PATHWAY     ko00300  Lysine biosynthesis
ENZYME      1.2.1.31
DBLINKS     PubChem: 7876
ATOM        12
            1   S2a S     2.8672   -6.7794
            2   C5a C     2.1581   -7.1969
            3   C1b C     1.4419   -6.7794
            4   O5a O     2.1546   -8.0240
            5   C1b C     0.7259   -7.1969
            6   C1b C     0.0174   -6.7794
            7   C1c C    -0.6987   -7.1969
            8   C6a C    -1.4004   -6.7794
            9   N1a N    -0.7022   -8.0240
            10  O6a O    -2.1177   -7.1969
            11  O6a O    -1.4053   -5.9557
            12  R   R     3.7292   -6.7792
BOND        11
            1     1   2 1
            2     2   3 1
            3     2   4 2
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Down
            9     8  10 1
            10    8  11 2
            11    1  12 1
///
ENTRY       C05537                      Compound
NAME        N-Succinyl-2-amino-6-oxopimelate
FORMULA     C11H15NO8
MASS        289.0798
DBLINKS     PubChem: 7877
            NIKKAJI: J2.756.198E
ATOM        20
            1   C1c C    -1.4103   -1.3862
            2   N1b N    -0.0414   -1.7483
            3   C1b C    -2.4931   -0.5483
            4   C6a C    -2.0759   -2.7172
            5   C5a C     1.1828   -1.0345
            6   C1b C    -1.7414    0.9517
            7   O6a O    -3.5621   -2.8069
            8   O6a O    -1.2552   -3.9621
            9   C1b C     2.4069   -1.7448
            10  O5a O     1.1793    0.3828
            11  C1b C    -2.9103    1.8310
            12  C1b C     3.6310   -1.0310
            13  C5a C    -1.8241    2.8724
            14  C6a C     4.8586   -1.7379
            15  C6a C    -2.0345    4.2483
            16  O5a O    -0.5724    2.7483
            17  O6a O     4.8552   -3.1552
            18  O6a O     6.0828   -1.0310
            19  O6a O    -0.9483    5.1138
            20  O6a O    -3.3310    4.7552
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 2
///
ENTRY       C05539                      Compound
NAME        N-Acetyl-L-2-amino-6-oxopimelate;
            L-2-Acetamido-6-oxoheptanedioate;
            L-2-Acetamido-6-oxopimelate
FORMULA     C9H13NO6
MASS        231.0743
REACTION    R04364 R04467
PATHWAY     ko00300  Lysine biosynthesis
ENZYME      2.3.1.89        2.6.1.-
DBLINKS     PubChem: 7878
            ChEBI: 17355
            3DMET: B00788
            NIKKAJI: J788.070G
ATOM        16
            1   C1c C     0.8897    0.0966
            2   C1b C     0.2448    0.4690
            3   N1b N     0.8862   -0.6517
            4   C6a C     1.5345    0.4724
            5   C1b C    -0.4000    0.0931
            6   C5a C     1.5310   -1.0276
            7   O6a O     2.1828    0.1034
            8   O6a O     1.5310    1.2241
            9   C1b C    -1.0483    0.4655
            10  C1a C     2.1793   -0.6517
            11  O5a O     1.5276   -1.7759
            12  C5a C    -1.6931    0.0897
            13  C6a C    -2.3379    0.4621
            14  O5a O    -1.6965   -0.6621
            15  O6a O    -2.9862    0.0862
            16  O6a O    -2.3448    1.2103
BOND        15
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
///
ENTRY       C05544                      Compound
NAME        Protein N6-methyl-L-lysine
FORMULA     C8H15N3O2R2
REACTION    R03875 R04866
PATHWAY     ko00310  Lysine degradation
ENZYME      2.1.1.43        2.1.1.59        2.1.1.60
DBLINKS     PubChem: 7880
ATOM        15
            1   C1c C    20.9351  -16.8588
            2   C5a C    19.7246  -17.5605
            3   N1b N    20.9351  -15.4612
            4   C1b C    22.1454  -17.5605
            5   N1b N    18.5081  -16.8588
            6   O5a O    19.7246  -18.9582
            7   C5a C    19.7246  -14.7595
            8   C1b C    23.3559  -16.8588
            9   R   R    17.2976  -17.5605
            10  O5a O    18.5081  -15.4612
            11  R   R    19.7246  -13.3619
            12  C1b C    24.5664  -17.5605
            13  C1b C    25.7828  -16.8588
            14  N1b N    26.9933  -17.5605
            15  C1a C    28.2058  -16.8605
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
///
ENTRY       C05545                      Compound
NAME        Protein N6,N6-dimethyl-L-lysine
FORMULA     C9H17N3O2R2
REACTION    R04866 R04867
PATHWAY     ko00310  Lysine degradation
ENZYME      2.1.1.43        2.1.1.59        2.1.1.60
DBLINKS     PubChem: 7881
ATOM        16
            1   C1c C    20.9351  -16.8588
            2   C5a C    19.7246  -17.5605
            3   N1b N    20.9351  -15.4612
            4   C1b C    22.1454  -17.5605
            5   N1b N    18.5081  -16.8588
            6   O5a O    19.7246  -18.9582
            7   C5a C    19.7246  -14.7595
            8   C1b C    23.3559  -16.8588
            9   R   R    17.2976  -17.5605
            10  O5a O    18.5081  -15.4612
            11  R   R    19.7246  -13.3619
            12  C1b C    24.5664  -17.5605
            13  C1b C    25.7828  -16.8588
            14  N1c N    26.9933  -17.5605
            15  C1a C    28.2058  -16.8605
            16  C1a C    26.9933  -18.9605
BOND        15
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
///
ENTRY       C05546                      Compound
NAME        Protein N6,N6,N6-trimethyl-L-lysine
FORMULA     C10H20N3O2R2
REACTION    R04313 R04867
PATHWAY     ko00310  Lysine degradation
ENZYME      2.1.1.43        2.1.1.59        2.1.1.60        3.4.-.-
DBLINKS     PubChem: 7882
ATOM        17
            1   C1c C     3.8258  -10.1547
            2   C5a C     3.1120  -10.5685
            3   N1b N     3.8258   -9.3306
            4   C1b C     4.5395  -10.5685
            5   N1b N     2.3947  -10.1547
            6   O5a O     3.1120  -11.3927
            7   C5a C     3.1120   -8.9168
            8   C1b C     5.2533  -10.1547
            9   R   R     1.6809  -10.5685
            10  O5a O     2.3947   -9.3306
            11  R   R     3.1120   -8.0927
            12  C1b C     5.9671  -10.5685
            13  C1b C     6.6844  -10.1547
            14  N1d N     7.3982  -10.5685 #+
            15  C1a C     7.3967  -11.3935
            16  C1a C     8.1134  -10.1573
            17  C1a C     8.1947  -10.7834
BOND        16
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     7  10 2
            8     7  11 1
            9     8  12 1
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13    1   2 1
            14   14  16 1
            15    1   3 1 #Up
            16   14  17 1
///
ENTRY       C05548                      Compound
NAME        6-Acetamido-2-oxohexanoate;
            2-Oxo-6-acetamidocaproate
FORMULA     C8H13NO4
MASS        187.0845
REACTION    R04029 R04142 R04174
PATHWAY     ko00310  Lysine degradation
ENZYME      1.2.4.-         2.6.1.65        2.6.1.-         3.5.1.17
DBLINKS     PubChem: 7884
            3DMET: B00789
            NIKKAJI: J2.368.593K
ATOM        13
            1   C1b C     0.9345   -0.2862
            2   C5a C     1.6483    0.1276
            3   C1b C     0.2207    0.1276
            4   C6a C     2.3621   -0.2862
            5   O5a O     1.6483    0.9517
            6   C1b C    -0.4931   -0.2862
            7   O6a O     3.0793    0.1276
            8   O6a O     2.3621   -1.1103
            9   C1b C    -1.2103    0.1276
            10  N1b N    -1.9241   -0.2862
            11  C5a C    -2.6379    0.1276
            12  C1a C    -3.3517   -0.2862
            13  O5a O    -2.6379    0.9517
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C05551                      Compound
NAME        Penicillin G;
            Benzylpenicillin
FORMULA     C16H18N2O4S
MASS        334.0987
REMARK      Same as: D02336
COMMENT     Source: Penicillium chrysogenum [TAX:5076]
REACTION    R04103 R04318 R04868
ENZYME      2.3.1.164       3.5.1.11        3.5.2.6
DBLINKS     CAS: 61-33-6
            PubChem: 7885
            ChEBI: 18208
            PDB-CCD: PNN
            3DMET: B01871
            NIKKAJI: J2.342F
ATOM        23
            1   C1y C    28.4000  -14.5226
            2   C5x C    28.4000  -15.9274
            3   N1y N    29.8049  -15.9274
            4   C1y C    29.8049  -14.5226
            5   C1y C    31.1394  -16.3488
            6   C1z C    31.9822  -15.2249
            7   S2x S    31.1394  -14.1010
            8   C1a C    32.9657  -16.2083
            9   C1a C    32.9657  -14.2415
            10  C6a C    31.6311  -17.6833
            11  O6a O    33.0358  -17.6833
            12  O6a O    30.7881  -18.8071
            13  N1b N    27.2059  -13.8201
            14  C5a C    26.0118  -14.5226
            15  O5x O    27.2059  -16.6297
            16  O5a O    26.0118  -15.9274
            17  C1b C    24.7923  -13.8250
            18  C8y C    23.5999  -14.5203
            19  C8x C    22.3863  -13.8196
            20  C8x C    21.1728  -14.5203
            21  C8x C    21.1728  -15.9215
            22  C8x C    22.3863  -16.6221
            23  C8x C    23.5999  -15.9215
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
///
ENTRY       C05552                      Compound
NAME        N6-D-Biotinyl-L-lysine;
            Biocytin;
            epsilon-N-Biotinyl-L-lysine
FORMULA     C16H28N4O4S
MASS        372.1831
REACTION    R01077 R04869
PATHWAY     ko00780  Biotin metabolism
            ko01100  Metabolic pathways
ENZYME      3.4.-.-         3.5.1.12
DBLINKS     PubChem: 7886
            3DMET: B05069
            NIKKAJI: J9.428E
ATOM        25
            1   C1y C    -3.0552    0.6069
            2   C1y C    -4.4517    0.6138
            3   C1y C    -3.0586   -0.1966
            4   N1x N    -3.0552    1.4241
            5   C1x C    -4.4552   -0.1897
            6   N1x N    -4.4517    1.4241
            7   S2x S    -3.7621   -0.5966
            8   C1b C    -2.3690   -0.5966
            9   C5x C    -3.7517    1.8241
            10  C1b C    -1.6690   -0.2034
            11  O5x O    -3.7655    2.6345
            12  C1b C    -0.9724   -0.6034
            13  C1b C    -0.2724   -0.2069
            14  C5a C     0.4172   -0.6069
            15  N1b N     1.1172   -0.2034
            16  O5a O     0.4138   -1.4138
            17  C1b C     1.8103   -0.5966
            18  C1b C     2.5069   -0.1966
            19  C1b C     3.2034   -0.5931
            20  C1b C     3.8931   -0.1897
            21  C1c C     4.5897   -0.5897
            22  C6a C     5.2862   -0.1862
            23  N1a N     4.5862   -1.3966
            24  O6a O     5.9828   -0.5897
            25  O6a O     5.2793    0.6172
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1 #Up
            23   22  24 1
            24   22  25 2
            25    5   7 1
            26    6   9 1
///
ENTRY       C05554                      Compound
NAME        Aerobactin
FORMULA     C22H36N4O13
MASS        564.2279
REACTION    R04357
PATHWAY     ko00310  Lysine degradation
ENZYME      6.3.2.27
DBLINKS     PubChem: 7887
            ChEBI: 18157
            3DMET: B01872
            NIKKAJI: J93.384H
ATOM        39
            1   O1b O     7.2083   -6.2167
            2   N1c N     7.6208   -6.9292
            3   C1b C     7.2125   -7.6417
            4   C1b C     7.6250   -8.3542
            5   C1b C     7.2167   -9.0667
            6   C1b C     7.6292   -9.7792
            7   C1c C     7.2208  -10.4917
            8   C6a C     7.6333  -11.2042
            9   C5a C     8.4458   -6.9292
            10  C1a C     8.8583   -7.6436
            11  O5a O     8.8583   -6.2147
            12  O6a O     7.2217  -11.9191
            13  O6a O     8.4583  -11.2032
            14  N1b N     6.3958  -10.4917
            15  C5a C     5.9792  -11.2042
            16  O5a O     6.3877  -11.9209
            17  C1b C     5.1542  -11.1996
            18  C1d C     4.7457  -10.4828
            19  C1b C     3.9207  -10.4782
            20  C5a C     3.5000  -11.1875
            21  N1b N     2.6750  -11.1833
            22  O5a O     3.9065  -11.9054
            23  C1c C     2.2583  -10.4667
            24  C6a C     1.4333  -10.4625
            25  C1b C     2.6716   -9.7526
            26  C1b C     2.2542   -9.0333
            27  C1b C     2.6625   -8.3167
            28  C1b C     2.2458   -7.6000
            29  N1c N     2.6542   -6.8833
            30  C5a C     3.4792   -6.8833
            31  O5a O     3.8917   -6.1689
            32  C1a C     3.8917   -7.5978
            33  O1b O     2.2396   -6.1700
            34  O6a O     1.0244   -9.7460
            35  O6a O     1.0172  -11.1749
            36  O1a O     4.1542   -9.8917
            37  C6a C     5.1500   -9.7625
            38  O6a O     5.9749   -9.7525
            39  O6a O     4.7289   -9.0531
BOND        38
            1    19  20 1
            2     2   3 1
            3    20  21 1
            4     9  11 2
            5    20  22 2
            6     5   6 1
            7    21  23 1
            8     8  12 1
            9    23  24 1 #Down
            10    1   2 1
            11   23  25 1
            12    8  13 2
            13   25  26 1
            14    6   7 1
            15   26  27 1
            16    7  14 1
            17   27  28 1
            18    3   4 1
            19   28  29 1
            20   14  15 1
            21   29  30 1
            22    7   8 1 #Up
            23   30  31 2
            24   15  16 2
            25   30  32 1
            26   29  33 1
            27   15  17 1
            28   24  34 2
            29    2   9 1
            30   24  35 1
            31   17  18 1
            32   18  36 1
            33    4   5 1
            34   18  37 1
            35   18  19 1
            36   37  38 1
            37    9  10 1
            38   37  39 2
///
ENTRY       C05555                      Compound
NAME        Aminoadip.
COMMENT     intermediate
DBLINKS     PubChem: 7888
///
ENTRY       C05556                      Compound
NAME        delta-(L-2-Aminoadipyl)-L-cysteinyl-D-valine;
            N-[L-5-Amino-5-carboxypentanoyl]-L-cysteinyl-D-valine;
            L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine;
            ACV
FORMULA     C14H25N3O6S
MASS        363.1464
REACTION    R04870 R04872
PATHWAY     ko00311  Penicillin and cephalosporin biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.21.3.1        6.3.2.26
DBLINKS     PubChem: 7889
            ChEBI: 28496
            PDB-CCD: ACV
            3DMET: B05070
            NIKKAJI: J1.270.234E
ATOM        24
            1   C1c C     0.8517    0.4069
            2   C5a C     0.8517   -0.4138
            3   N1b N     0.0207    0.4138
            4   C1b C     1.5793    0.8379
            5   N1b N     1.6965   -0.4103
            6   O5a O     0.2655   -0.9966
            7   C5a C    -0.6931    0.0000
            8   S1a S     1.5724    1.6828
            9   C1c C     2.5448   -0.4103
            10  C1b C    -1.4069    0.4138
            11  O5a O    -0.7000   -0.8241
            12  C1c C     2.5448    0.4138
            13  C6a C     3.1276   -0.9966
            14  C1b C    -2.1207    0.0000
            15  C1a C     3.3379    0.2034
            16  C1a C     3.1241    1.0035
            17  O6a O     2.9103   -1.7897
            18  O6a O     3.9207   -0.7793
            19  C1b C    -2.8310    0.4138
            20  C1c C    -3.5448    0.0000
            21  C6a C    -4.2621    0.4138
            22  N1a N    -3.5483   -0.8241
            23  O6a O    -4.9793    0.0034
            24  O6a O    -4.2655    1.2379
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   21  24 2
///
ENTRY       C05557                      Compound
NAME        Isopenicillin N
FORMULA     C14H21N3O6S
MASS        359.1151
REACTION    R04147 R04868 R04872 R06361
PATHWAY     ko00311  Penicillin and cephalosporin biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.21.3.1        2.3.1.164       5.1.1.17
DBLINKS     PubChem: 7890
            ChEBI: 18165
            KNApSAcK: C00000778
            PDB-CCD: IP1
            3DMET: B01873
            NIKKAJI: J480.698K
ATOM        24
            1   N1y N    27.7402  -23.4622
            2   C1y C    27.7344  -22.1134
            3   C1y C    30.0703  -23.4682
            4   C5x C    26.3970  -23.4622
            5   C1y C    26.3913  -22.1191
            6   S2x S    28.8965  -21.4359
            7   C1z C    30.0760  -22.1191
            8   C6a C    31.0454  -24.4375
            9   O5x O    25.4277  -24.4084
            10  N1b N    25.0365  -22.1074
            11  C1a C    31.3667  -22.4637
            12  C1a C    31.0163  -21.1557
            13  O6a O    30.3448  -25.6347
            14  O6a O    32.4236  -24.4375
            15  C5a C    23.8393  -22.7908
            16  C1b C    22.6422  -22.1017
            17  O5a O    23.9034  -24.1747
            18  C1b C    21.4450  -22.7908
            19  C1b C    20.2536  -22.1017
            20  C1c C    19.0565  -22.7908
            21  C6a C    17.8593  -22.1017
            22  N1a N    19.0448  -24.1747
            23  O6a O    16.6622  -22.7848
            24  O6a O    17.8653  -20.7176
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   21  24 2
            24    4   5 1
            25    6   7 1
///
ENTRY       C05560                      Compound
NAME        L-2-Aminoadipate adenylate;
            5-Adenylyl-2-aminoadipate;
            alpha-Aminoadipoyl-C6-AMP
FORMULA     C16H23N6O10P
MASS        490.1213
REACTION    R03098 R04863
PATHWAY     ko00300  Lysine biosynthesis
ENZYME      1.2.1.31
DBLINKS     PubChem: 7891
            3DMET: B01874
            NIKKAJI: J2.756.232I
ATOM        33
            1   N4y N     2.9552    0.4931
            2   C8y C     3.5483    0.0828
            3   C1y C     2.2448    0.2586
            4   C8x C     3.2172    1.2655
            5   C8y C     4.2241    0.5828
            6   N5x N     3.6172   -0.7034
            7   O2x O     1.6138    0.7345
            8   C1y C     2.0069   -0.4276
            9   N5x N     4.0172    1.2621
            10  C8y C     4.9207    0.2828
            11  C8x C     4.3552   -1.0276
            12  C1y C     1.0035    0.2966
            13  C1y C     1.2414   -0.4276
            14  O1a O     2.2345   -1.1621
            15  N5x N     5.0069   -0.5414
            16  N1a N     5.5310    0.7345
            17  C1b C     0.2828    0.5241
            18  O1a O     0.9966   -1.1586
            19  O2b O    -0.4034    0.1379
            20  P1b P    -1.1931    0.1414
            21  O7a O    -1.9828    0.1414
            22  O1c O    -1.1966    0.9172
            23  O1c O    -1.1966   -0.6483
            24  C7a C    -2.6586   -0.2552
            25  C1b C    -3.3414    0.1414
            26  O6a O    -2.6621   -1.0448
            27  C1b C    -4.0241   -0.2552
            28  C1b C    -4.7034    0.1414
            29  C1c C    -5.3862   -0.2552
            30  C6a C    -6.0621    0.1414
            31  N1a N    -5.3897   -1.0448
            32  O6a O    -6.7448   -0.2552
            33  O6a O    -6.0655    0.9276
BOND        35
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1 #Down
            31   30  32 1
            32   30  33 2
            33    5   9 1
            34   11  15 1
            35   12  13 1
///
ENTRY       C05562                      Compound
NAME        Imidazole-4-methanol
FORMULA     C4H6N2O
MASS        98.048
DBLINKS     CAS: 822-55-9
            PubChem: 7892
            ChEBI: 28182
            NIKKAJI: J100.709B
ATOM        7
            1   C8y C    -0.0241    0.0897
            2   C8x C    -1.3207    0.0897
            3   N4x N    -0.0241   -0.6621
            4   C1b C     0.9724    1.0931
            5   N5x N    -1.3207   -0.6621
            6   C8x C    -0.6724   -1.0379
            7   O1a O     2.3897    1.0931
BOND        7
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   6 2
///
ENTRY       C05565                      Compound
NAME        Hydantoin-5-propionate;
            Hydantoin-propionate
FORMULA     C6H8N2O4
MASS        172.0484
REACTION    R00069 R04875
PATHWAY     ko00340  Histidine metabolism
ENZYME      1.14.13.-       1.17.3.2
DBLINKS     PubChem: 7893
            3DMET: B05071
            NIKKAJI: J2.368.416K
ATOM        12
            1   C1y C    -0.6000    0.5103
            2   N1x N    -0.6000   -0.7621
            3   C5x C    -2.8069    0.5103
            4   C1b C     0.7552    0.8828
            5   C5x C    -1.7035   -1.4034
            6   N1x N    -2.8069   -0.7621
            7   O5x O    -3.8069    1.5103
            8   C1b C     1.9655    0.1793
            9   O5x O    -1.7138   -2.6759
            10  C6a C     3.3241    0.5448
            11  O6a O     4.3103   -0.4414
            12  O6a O     3.6793    1.9069
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     8  10 1
            10   10  11 1
            11   10  12 2
            12    5   6 1
///
ENTRY       C05568                      Compound
NAME        Imidazole lactate;
            Imidazole lactic acid;
            2-Hydroxy-3-(1H-imidazol-5-yl)-propanoic acid
FORMULA     C6H8N2O3
MASS        156.0535
REACTION    R04876
PATHWAY     ko00340  Histidine metabolism
DBLINKS     PubChem: 7894
            ChEBI: 27487
            3DMET: B05072
            NIKKAJI: J1.107.342E
ATOM        11
            1   C8y C    15.9301   -8.8306
            2   C1b C    14.7941   -9.4737
            3   C8x C    15.9301   -7.5203
            4   N4x N    17.0540   -9.4798
            5   C1c C    13.6582   -8.8246
            6   N5x N    18.1900   -7.5203
            7   C8x C    18.1900   -8.8306
            8   C6a C    12.5282   -9.4737
            9   O1a O    13.6582   -7.5144
            10  O6a O    12.5282  -10.8536
            11  O6a O    11.3982   -8.8186
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 2
            11    6   7 2
///
ENTRY       C05570                      Compound
NAME        Ergothioneine
FORMULA     C9H16N3O2S
MASS        230.0963
COMMENT     Source: Limulus polyphemus [TAX:6850]
REACTION    R04877 R04878
PATHWAY     ko00340  Histidine metabolism
DBLINKS     CAS: 497-30-3
            PubChem: 7896
            ChEBI: 4828
            3DMET: B00790
            NIKKAJI: J96.989C
ATOM        15
            1   C8y C     9.6648   -4.6217
            2   C1b C     8.9572   -4.2141
            3   C8x C     9.6648   -5.3638
            4   N5x N    10.9517   -4.6217
            5   C1c C     8.2461   -4.6217
            6   N4x N    10.3069   -5.7328
            7   C8y C    10.9517   -5.3638
            8   C6a C     7.5419   -4.2141
            9   N1d N     8.2461   -5.4397 #+
            10  O6a O     6.8309   -4.6217
            11  O6a O     7.5419   -3.3927
            12  C1a C     7.5275   -5.8522
            13  C1a C     8.9647   -5.8522
            14  C1a C     8.2492   -6.2678
            15  S1a S    11.5942   -5.7340
BOND        15
            1     2   5 1
            2     3   6 1
            3     4   7 2
            4     5   8 1
            5     5   9 1 #Down
            6     8  10 1
            7     8  11 2
            8     6   7 1
            9     9  12 1
            10    1   2 1
            11    9  13 1
            12    1   3 2
            13    9  14 1
            14    1   4 1
            15    7  15 1
///
ENTRY       C05571                      Compound
NAME        Thiourocanic acid
FORMULA     C6H6N2O2S
MASS        170.015
REACTION    R04877
PATHWAY     ko00340  Histidine metabolism
DBLINKS     PubChem: 7897
            3DMET: B00791
            NIKKAJI: J2.368.053J
ATOM        11
            1   C8y C    12.2482   -6.3842
            2   C2b C    11.5405   -5.9807
            3   C8x C    12.2482   -7.1263
            4   N5x N    13.5350   -6.3842
            5   C2b C    10.8294   -6.3842
            6   N4x N    12.8861   -7.4953
            7   C8y C    13.5350   -7.1263
            8   C6a C    10.1253   -5.9807
            9   O6a O     9.4142   -6.3842
            10  O6a O    10.1253   -5.1594
            11  S1a S    14.1775   -7.4965
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
            10    6   7 1
            11    7  11 1
///
ENTRY       C05572                      Compound
NAME        4-Oxoglutaramate;
            4-Ketoglutaramate
FORMULA     C5H7NO4
MASS        145.0375
REACTION    R00270 R04283
PATHWAY     ko00340  Histidine metabolism
DBLINKS     PubChem: 7898
            ChEBI: 30883
            3DMET: B00792
            NIKKAJI: J2.363.539I
ATOM        10
            1   C5a C    -0.0931    1.0931
            2   C1b C    -0.4621   -0.2724
            3   C5a C    -0.0897    2.5103
            4   O5a O     1.3207    1.0931
            5   C1b C     0.2448   -1.4966
            6   N1a N     0.9103    3.5138
            7   O5a O    -1.0931    3.5138
            8   C6a C    -0.1241   -2.8655
            9   O6a O    -1.4897   -3.2310
            10  O6a O     0.8759   -3.8655
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C05574                      Compound
NAME        Isoglutamate;
            Isoglutamic acid;
            3-Aminopentanedioic acid
FORMULA     C5H9NO4
MASS        147.0532
DBLINKS     PubChem: 7900
            ChEBI: 28791
            PDB-CCD: B3D
            3DMET: B00793
            NIKKAJI: J80.351K
ATOM        10
            1   O6a O    11.2000  -10.9900
            2   C6a C    12.4124  -10.2900
            3   C1b C    13.6249  -10.9900
            4   C1c C    14.8373  -10.2900
            5   C1b C    16.0497  -10.9900
            6   C6a C    17.2622  -10.2900
            7   O6a O    18.4746  -10.9900
            8   O6a O    12.4124   -8.8902
            9   O6a O    17.2622   -8.8903
            10  N1a N    14.8373   -8.8900
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     6   9 2
            9     4  10 1
///
ENTRY       C05575                      Compound
NAME        Hercynine;
            Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine
FORMULA     C9H16N3O2
MASS        198.1243
REACTION    R01169 R04436 R04878
PATHWAY     ko00340  Histidine metabolism
ENZYME      2.1.1.44
DBLINKS     CAS: 534-30-5
            PubChem: 7901
            ChEBI: 15781
            3DMET: B00794
ATOM        14
            1   C8y C     5.2648   -7.2092
            2   C1b C     4.5613   -6.8057
            3   C8x C     5.2648   -7.9471
            4   N5x N     6.5475   -7.2092
            5   C1c C     3.8544   -7.2092
            6   N4x N     5.9027   -8.3161
            7   C8x C     6.5475   -7.9471
            8   C6a C     3.1544   -6.8057
            9   N1d N     3.8544   -8.0230 #+
            10  O6a O     2.4475   -7.2092
            11  O6a O     3.1544   -5.9885
            12  C1a C     3.1400   -8.4355
            13  C1a C     4.5689   -8.4355
            14  C1a C     3.8575   -8.8470
BOND        14
            1     1   4 1
            2     2   5 1
            3     3   6 1
            4     4   7 2
            5     5   8 1
            6     5   9 1 #Down
            7     8  10 1
            8     8  11 2
            9     6   7 1
            10    9  12 1
            11    1   2 1
            12    9  13 1
            13    1   3 2
            14    9  14 1
///
ENTRY       C05576                      Compound
NAME        3,4-Dihydroxyphenylethyleneglycol
FORMULA     C8H10O4
MASS        170.0579
REACTION    R04880 R04881
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.1         2.1.1.6
DBLINKS     PubChem: 7902
            3DMET: B05073
            NIKKAJI: J45.947J
ATOM        12
            1   C8y C     0.5931   -0.0241
            2   C8x C    -0.1034   -1.2552
            3   C8x C    -0.1276    1.1966
            4   C1c C     2.0035   -0.0207
            5   C8y C    -1.5207   -1.2655
            6   C8x C    -1.5448    1.1828
            7   C1b C     3.4207   -0.0207
            8   O1a O     2.0000    1.3966
            9   C8y C    -2.2414   -0.0483
            10  O1a O    -2.2379   -2.4897
            11  O1a O     3.4172    1.3966
            12  O1a O    -3.6586   -0.0483
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12    6   9 1
///
ENTRY       C05577                      Compound
NAME        3,4-Dihydroxymandelaldehyde
FORMULA     C8H8O4
MASS        168.0423
REACTION    R02532 R02919 R04880 R04882 R04883
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.1         1.2.1.5         1.4.3.4
DBLINKS     PubChem: 7903
            3DMET: B05074
            NIKKAJI: J678.576J
ATOM        12
            1   C8y C     0.5931   -0.0241
            2   C8x C    -0.1034   -1.2552
            3   C8x C    -0.1276    1.1966
            4   C1c C     2.0035   -0.0207
            5   C8y C    -1.5207   -1.2655
            6   C8x C    -1.5448    1.1828
            7   C4a C     3.4207   -0.0207
            8   O1a O     2.0000    1.3966
            9   C8y C    -2.2414   -0.0483
            10  O1a O    -2.2379   -2.4897
            11  O4a O     3.4172    1.3966
            12  O1a O    -3.6586   -0.0483
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12    6   9 1
///
ENTRY       C05578                      Compound
NAME        5,6-Dihydroxyindole;
            DHI
FORMULA     C8H7NO2
MASS        149.0477
REACTION    R03674 R04884 R04885 R07313
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.18.1       4.1.1.84        4.1.1.-
DBLINKS     CAS: 3131-52-0
            PubChem: 7904
            ChEBI: 27404
            PDB-CCD: 3ID
            3DMET: B00795
            NIKKAJI: J434.158I
ATOM        11
            1   C8y C    25.6630  -16.0983
            2   C8y C    25.6571  -17.5017
            3   C8x C    24.4583  -15.3965
            4   C8x C    26.9963  -15.6714
            5   C8x C    24.4583  -18.1975
            6   N4x N    26.9905  -17.9403
            7   C8y C    23.2420  -16.0983
            8   C8x C    27.8208  -16.8058
            9   C8y C    23.2420  -17.4958
            10  O1a O    22.0315  -15.3965
            11  O1a O    22.0315  -18.1975
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    6   8 1
            12    7   9 2
///
ENTRY       C05579                      Compound
NAME        Indole-5,6-quinone
FORMULA     C8H5NO2
MASS        147.032
REACTION    R04884 R04886
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.18.1
DBLINKS     PubChem: 7905
            ChEBI: 27406
            3DMET: B00796
            NIKKAJI: J434.157K
ATOM        11
            1   C2y C     5.5082  -11.6904
            2   C2y C     5.5047  -12.5180
            3   C2x C     4.7978  -11.2766
            4   C2x C     6.2944  -11.4387
            5   C2x C     4.7978  -12.9283
            6   N1x N     6.2910  -12.7766
            7   C5x C     4.0806  -11.6904
            8   C2x C     6.7806  -12.1076
            9   C5x C     4.0806  -12.5145
            10  O5x O     3.3668  -11.2766
            11  O5x O     3.3668  -12.9283
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 2
            11    6   8 1
            12    7   9 1
///
ENTRY       C05580                      Compound
NAME        3,4-Dihydroxymandelate;
            3,4-Dihydroxymandelic acid;
            Dihydroxymandelic acid
FORMULA     C8H8O5
MASS        184.0372
REACTION    R04882 R04883 R04887
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.5         2.1.1.6
DBLINKS     CAS: 775-01-9
            PubChem: 7906
            ChEBI: 27637
            3DMET: B05075
            NIKKAJI: J128.158E
ATOM        13
            1   C8y C    21.0000  -17.9900
            2   C1c C    22.1900  -17.2900
            3   C6a C    23.4500  -17.9900
            4   O6a O    24.6400  -17.2900
            5   O1a O    22.1900  -15.8900
            6   O6a O    23.4500  -19.3900
            7   C8x C    18.5500  -17.9900
            8   C8y C    18.5500  -19.3900
            9   C8y C    19.7400  -20.0900
            10  C8x C    21.0000  -19.3900
            11  C8x C    19.7400  -17.2900
            12  O1a O    17.3600  -20.0900
            13  O1a O    19.7400  -21.4900
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1
            5     3   6 2
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10   1 1
            10    1  11 2
            11    7  11 1
            12    8  12 1
            13    9  13 1
///
ENTRY       C05581                      Compound
NAME        3-Methoxy-4-hydroxyphenylacetaldehyde;
            (4-Hydroxy-3-methoxyphenyl)acetaldehyde
FORMULA     C9H10O3
MASS        166.063
REACTION    R04888 R04889 R04890
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.5         1.4.3.4
DBLINKS     PubChem: 7907
            ChEBI: 28111
            3DMET: B00797
            NIKKAJI: J13.618B
ATOM        12
            1   C8y C    -1.0345   -0.9310
            2   C8x C     0.3793   -0.9069
            3   C8y C    -1.7586    0.2862
            4   O2a O    -2.0414   -1.9276
            5   C8y C     1.0690    0.3276
            6   C8x C    -1.0690    1.5207
            7   O1a O    -3.1793    0.2897
            8   C1a C    -3.4103   -2.2897
            9   C8x C     0.3448    1.5448
            10  C1b C     2.2931    1.0448
            11  C4a C     3.5172    0.3345
            12  O4a O     4.8862    0.7034
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10   10  11 1
            11   11  12 2
            12    6   9 1
///
ENTRY       C05582                      Compound
NAME        Homovanillate;
            Homovanillic acid;
            3-Methoxy-4-hydroxyphenylacetate
FORMULA     C9H10O4
MASS        182.0579
REACTION    R03304 R04888 R04889
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.5         2.1.1.6
DBLINKS     CAS: 306-08-1
            PubChem: 7908
            KNApSAcK: C00029504
            3DMET: B00798
            NIKKAJI: J61.262F
ATOM        13
            1   C8x C    12.9500   -6.6500
            2   C8y C    12.9500   -8.0500
            3   C8y C    14.1624   -8.7500
            4   C8x C    15.3749   -8.0500
            5   C8y C    15.3749   -6.6500
            6   C8x C    14.1624   -5.9500
            7   C1b C    16.6124   -5.9500
            8   C6a C    17.8249   -6.6500
            9   O6a O    19.0560   -5.9390
            10  O6a O    17.8250   -8.0498
            11  O2a O    14.1624  -10.1498
            12  O1a O    11.7376   -8.7500
            13  C1a C    12.9332  -10.8597
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    8  10 1
            11    3  11 1
            12    2  12 1
            13   11  13 1
///
ENTRY       C05583                      Compound
NAME        3-Methoxy-4-hydroxyphenylglycolaldehyde
FORMULA     C9H10O4
MASS        182.0579
REACTION    R04891 R04892 R04893 R04894
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.5         1.4.3.4
DBLINKS     PubChem: 7909
            3DMET: B05076
            NIKKAJI: J2.370.679B
ATOM        13
            1   C8y C     0.9034    0.1138
            2   C8x C     0.2138   -1.1241
            3   C1c C     2.1276    0.8276
            4   C8x C     0.1793    1.3276
            5   C8y C    -1.2000   -1.1448
            6   C4a C     3.3517    0.1207
            7   O1a O     2.1241    2.2448
            8   C8x C    -1.2345    1.3069
            9   C8y C    -1.9241    0.0690
            10  O2a O    -2.2069   -2.1414
            11  O4a O     4.5793    0.8276
            12  O1a O    -3.3414    0.0759
            13  C1a C    -3.5759   -2.5035
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    9  12 1
            12   10  13 1
            13    8   9 2
///
ENTRY       C05584                      Compound
NAME        3-Methoxy-4-hydroxymandelate;
            Vanillylmandelic acid
FORMULA     C9H10O5
MASS        198.0528
REACTION    R04887 R04891 R04892
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.5         2.1.1.6
DBLINKS     CAS: 55-10-7
            PubChem: 7910
            ChEBI: 20106 27622
            3DMET: B05077
            NIKKAJI: J27.583B
ATOM        14
            1   C8x C    22.1900  -19.8100
            2   C8y C    22.1900  -21.2100
            3   C8y C    23.4024  -21.9100
            4   C8x C    24.6149  -21.2100
            5   C8y C    24.6149  -19.8100
            6   C8x C    23.4024  -19.1100
            7   C1c C    25.8524  -19.1100
            8   C6a C    27.0649  -19.8100
            9   O6a O    28.2773  -19.1100
            10  O1a O    25.8586  -17.7103
            11  O6a O    27.0649  -21.2098
            12  O2a O    23.4024  -23.3098
            13  C1a C    22.1732  -24.0197
            14  O1a O    20.9776  -21.9100
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 1
            11    8  11 2
            12    3  12 1
            13   12  13 1
            14    2  14 1
///
ENTRY       C05585                      Compound
NAME        Gentisate aldehyde;
            2,5-Dihydroxybenzaldehyde
FORMULA     C7H6O3
MASS        138.0317
REACTION    R02518 R02520 R02655 R02657
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.29        1.2.3.1         1.13.12.-       4.1.1.-
DBLINKS     PubChem: 7911
            ChEBI: 28508
            3DMET: B00799
            NIKKAJI: J7.451I
ATOM        10
            1   C8x C    17.8500  -23.0300
            2   C8y C    17.8500  -24.4300
            3   C8x C    19.0624  -25.1300
            4   C8x C    20.2749  -24.4300
            5   C8y C    20.2749  -23.0300
            6   C8y C    19.0624  -22.3300
            7   O1a O    16.6376  -25.1300
            8   O1a O    21.5060  -22.3190
            9   C4a C    19.0624  -20.9302
            10  O4a O    17.8332  -20.2203
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     6   9 1
            10    9  10 2
///
ENTRY       C05587                      Compound
NAME        3-Methoxytyramine
FORMULA     C9H13NO2
MASS        167.0946
REACTION    R04301 R04890 R08831
PATHWAY     ko00350  Tyrosine metabolism
            ko00965  Betalain biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.4.3.4         2.1.1.6
DBLINKS     CAS: 554-52-9
            PubChem: 7912
            3DMET: B00800
            NIKKAJI: J31.076J
ATOM        12
            1   C8y C    24.1582  -17.6274
            2   C8x C    25.3542  -16.9412
            3   C8y C    24.1624  -19.0344
            4   C8y C    26.6240  -17.6548
            5   C8x C    25.3626  -19.7552
            6   C8x C    26.6282  -19.0618
            7   C1b C    27.8124  -16.9400
            8   C1b C    29.0249  -17.6400
            9   N1a N    30.2373  -16.9400
            10  O2a O    22.9450  -16.9272
            11  O1a O    22.9332  -19.7325
            12  C1a C    21.7385  -17.6241
BOND        12
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    1  10 1
            11    3  11 1
            12   10  12 1
///
ENTRY       C05588                      Compound
NAME        L-Metanephrine
FORMULA     C10H15NO3
MASS        197.1052
REACTION    R02920 R04894
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.4         2.1.1.6
DBLINKS     PubChem: 7913
            3DMET: B05078
            NIKKAJI: J363.335G
ATOM        14
            1   C8y C    27.2031  -21.3396
            2   C1c C    28.4134  -20.6408
            3   C1b C    29.6237  -21.3396
            4   N1b N    30.8340  -20.6408
            5   C1a C    32.0443  -21.3396
            6   C8x C    25.9929  -20.6408
            7   C8y C    24.7825  -21.3396
            8   C8y C    24.7825  -22.7371
            9   C8x C    25.9929  -23.4359
            10  C8x C    27.2031  -22.7371
            11  O1a O    23.5536  -23.4469
            12  O1a O    28.4134  -19.2435
            13  O2a O    23.5536  -20.6299
            14  C1a C    22.3505  -21.3243
BOND        14
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    1  10 1
            11    8  11 1
            12    2  12 1 #Up
            13    7  13 1
            14   13  14 1
///
ENTRY       C05589                      Compound
NAME        L-Normetanephrine
FORMULA     C9H13NO3
MASS        183.0895
REACTION    R02534 R04893
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.3.4         2.1.1.6
DBLINKS     PubChem: 7914
            3DMET: B05079
            NIKKAJI: J342.886I
ATOM        13
            1   C8y C    27.5720  -21.0699
            2   C8x C    26.9160  -22.3102
            3   C1c C    28.7850  -20.9226
            4   C8x C    26.8272  -19.8843
            5   C8y C    25.5083  -22.3649
            6   C1b C    29.9946  -21.6265
            7   O1a O    28.7782  -19.5183
            8   C8x C    25.4229  -19.9355
            9   C8y C    24.7668  -21.1758
            10  O2a O    24.3842  -23.3113
            11  N1a N    31.2143  -20.9192
            12  O1a O    23.3591  -21.1724
            13  C1a C    22.9014  -23.2689
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13    8   9 2
///
ENTRY       C05590                      Compound
NAME        HI;
            Hydroiodic acid;
            Hydrogen iodide
FORMULA     HI
MASS        127.9123
REACTION    R03539 R03973 R08520 R08521
ENZYME      1.11.1.8
DBLINKS     PubChem: 7915
            ChEBI: 43451
            NIKKAJI: J95.185D
ATOM        1
            1   X   I    22.5400  -19.6700
BOND        0
///
ENTRY       C05592                      Compound
NAME        3-Carboxymethylmuconate
FORMULA     C8H8O6
MASS        200.0321
DBLINKS     PubChem: 7916
            ChEBI: 28251
            NIKKAJI: J2.756.587E
ATOM        14
            1   C2c C     0.8276   -0.5207
            2   C2b C     0.4690    0.8586
            3   C1b C     2.6931   -0.8517
            4   C2b C    -0.6724   -1.3172
            5   C2b C    -0.9483    0.8586
            6   C6a C     3.9172   -0.1379
            7   C6a C    -2.2034   -1.3207
            8   C6a C    -2.1310    1.3966
            9   O6a O     5.1483   -0.8414
            10  O6a O     3.9138    1.2793
            11  O6a O    -2.7828   -0.1345
            12  O6a O    -2.7897   -2.5897
            13  O6a O    -2.2586    2.6897
            14  O6a O    -3.1897    0.6379
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    8  13 1
            13    8  14 2
///
ENTRY       C05593                      Compound
NAME        3-Hydroxyphenylacetate;
            3-Hydroxyphenylacetic acid
FORMULA     C8H8O3
MASS        152.0473
REACTION    R02515 R02517 R03299 R06791
PATHWAY     ko00350  Tyrosine metabolism
            ko00360  Phenylalanine metabolism
            ko00643  Styrene degradation
ENZYME      1.14.13.3       1.14.13.63
DBLINKS     CAS: 621-37-4
            PubChem: 7917
            ChEBI: 17445
            PDB-CCD: 3HP
            3DMET: B00801
            NIKKAJI: J3.004J
ATOM        11
            1   C8y C    22.0518  -22.4759
            2   C8x C    22.0518  -23.8747
            3   C8x C    23.2673  -24.5707
            4   C8x C    24.4755  -23.8747
            5   C8y C    24.4755  -22.4759
            6   C8x C    23.2673  -21.7728
            7   O1a O    20.8397  -21.7722
            8   C1b C    25.6885  -21.7737
            9   C6a C    26.9005  -22.4776
            10  O6a O    28.1136  -21.7755
            11  O6a O    26.8994  -23.8766
BOND        11
            1     5   6 2
            2     6   1 1
            3     1   7 1
            4     1   2 2
            5     5   8 1
            6     2   3 1
            7     8   9 1
            8     3   4 2
            9     9  10 1
            10    4   5 1
            11    9  11 2
///
ENTRY       C05594                      Compound
NAME        3-Methoxy-4-hydroxyphenylethyleneglycol
FORMULA     C9H12O4
MASS        184.0736
REACTION    R04881
PATHWAY     ko00350  Tyrosine metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.6
DBLINKS     PubChem: 7918
            3DMET: B05080
            NIKKAJI: J227.869C
ATOM        13
            1   C8y C     0.8448    0.1655
            2   C8x C     0.1379   -1.0655
            3   C1c C     2.2586    0.1690
            4   C8x C     0.1345    1.3897
            5   C8y C    -1.2759   -1.0690
            6   C1b C     3.6759    0.1690
            7   O1a O     2.2552    1.5828
            8   C8x C    -1.2793    1.3828
            9   C8y C    -1.9862    0.1552
            10  O2a O    -1.9897   -2.2897
            11  O1a O     4.0379    1.5379
            12  O1a O    -3.4034    0.1586
            13  C1a C    -3.4069   -2.2862
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13    8   9 2
///
ENTRY       C05595                      Compound
NAME        4-Hydroxyphenylacetylglutamic acid;
            p-Hydroxyphenylacetylglutamic acid;
            4-Hydroxyphenylacetylglutamate;
            p-Hydroxyphenylacetylglutamate
FORMULA     C13H15NO6
MASS        281.0899
REACTION    R04776
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      2.3.1.14
DBLINKS     PubChem: 7919
            ChEBI: 28036
            3DMET: B05081
            NIKKAJI: J2.756.599I
ATOM        20
            1   C8y C    10.5700  -23.4500
            2   C8x C    10.5700  -24.8500
            3   C8x C    11.7824  -25.5500
            4   C8y C    12.9949  -24.8500
            5   C8x C    12.9949  -23.4500
            6   C8x C    11.7824  -22.7500
            7   O1a O     9.3576  -22.7500
            8   C1b C    14.2324  -25.5500
            9   C5a C    15.4449  -24.8500
            10  N1b N    16.6573  -25.5500
            11  C1c C    17.8697  -24.8500
            12  C1b C    19.0822  -25.5500
            13  C1b C    20.2946  -24.8500
            14  C6a C    21.5070  -25.5500
            15  O6a O    22.7195  -24.8500
            16  O5a O    15.4449  -23.4502
            17  C6a C    17.8697  -23.4501
            18  O6a O    16.6425  -22.7415
            19  O6a O    19.0674  -22.7586
            20  O6a O    21.5070  -26.9499
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  16 2
            17   11  17 1
            18   17  18 2
            19   17  19 1
            20   14  20 2
///
ENTRY       C05596                      Compound
NAME        p-Hydroxyphenylacetylglycine;
            4-Hydroxyphenylacetylglycine
FORMULA     C10H11NO4
MASS        209.0688
REACTION    R04777
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      2.3.1.-
DBLINKS     PubChem: 7920
            ChEBI: 28595
            3DMET: B00802
            NIKKAJI: J628.638K
ATOM        15
            1   C8y C    14.2100  -26.8100
            2   C8x C    14.2100  -28.2100
            3   C8x C    15.4224  -28.9100
            4   C8y C    16.6349  -28.2100
            5   C8x C    16.6349  -26.8100
            6   C8x C    15.4224  -26.1100
            7   O1a O    12.9976  -26.1100
            8   C1b C    17.8660  -28.9210
            9   C5a C    19.0712  -28.2253
            10  N1b N    20.2535  -28.9081
            11  C1b C    21.4475  -28.2188
            12  C6a C    22.6354  -28.9048
            13  O6a O    23.8265  -28.2171
            14  O5a O    19.0716  -26.8104
            15  O6a O    22.6355  -30.3098
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 2
            15   12  15 2
///
ENTRY       C05597                      Compound
NAME        Phenylacetylglutamine
FORMULA     C13H16N2O4
MASS        264.111
DBLINKS     PubChem: 7921
            ChEBI: 8087
            NIKKAJI: J574.474A
ATOM        19
            1   C1c C     1.7207   -0.4448
            2   N1b N     1.7241    0.9724
            3   C1b C     1.3517   -1.8103
            4   C6a C     3.1379   -0.4448
            5   C5a C     0.1414    1.4172
            6   C1b C     1.7172   -3.1759
            7   O6a O     3.8448   -1.6690
            8   O6a O     3.8448    0.7828
            9   C1b C    -0.7276    2.3897
            10  O5a O     1.2034    2.9103
            11  C5a C     1.3483   -4.5448
            12  C8y C    -2.1414    2.3862
            13  N1a N     2.0517   -5.7690
            14  O5a O    -0.0207   -4.9069
            15  C8x C    -2.8448    1.1586
            16  C8x C    -2.8517    3.6103
            17  C8x C    -4.2621    1.1517
            18  C8x C    -4.2655    3.6069
            19  C8x C    -4.9690    2.3759
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   18  19 2
///
ENTRY       C05598                      Compound
NAME        Phenylacetylglycine
FORMULA     C10H11NO3
MASS        193.0739
REACTION    R05841
PATHWAY     ko00360  Phenylalanine metabolism
ENZYME      2.3.1.13
DBLINKS     PubChem: 7922
            ChEBI: 27480
            3DMET: B00803
            NIKKAJI: J11.682C
ATOM        14
            1   C8y C    -1.6793    0.9414
            2   C1b C    -0.2655    0.9448
            3   C8x C    -2.3862   -0.2862
            4   C8x C    -2.3897    2.1655
            5   C5a C     0.6000   -0.0241
            6   C8x C    -3.8000   -0.2897
            7   C8x C    -3.8034    2.1621
            8   N1b N     2.1862   -0.4690
            9   O5a O     1.6621    1.4655
            10  C8x C    -4.5103    0.9345
            11  C1b C     2.1793   -1.8862
            12  C6a C     3.5966   -1.8862
            13  O6a O     4.3035   -3.1138
            14  O6a O     4.3035   -0.6586
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14    7  10 2
///
ENTRY       C05600                      Compound
NAME        2-Hydroxyhepta-2,4-dienedioate;
            2-Hydroxyhepta-2,4-diene-1,7-dioate
FORMULA     C7H8O5
MASS        172.0372
REACTION    R04134 R04380 R04895 R06897
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      4.1.1.68        4.2.1.-         5.3.3.-
DBLINKS     PubChem: 7923
            3DMET: B00804
            NIKKAJI: J2.756.600F
ATOM        12
            1   C2b C    25.7215  -23.5438
            2   C2b C    24.4996  -22.8422
            3   C2c C    26.9374  -22.8365
            4   C2b C    23.2894  -23.5497
            5   C6a C    28.1534  -23.5321
            6   O1a O    26.9374  -21.4391
            7   C1b C    22.0792  -22.8539
            8   O6a O    29.3578  -22.8305
            9   O6a O    28.1534  -24.9294
            10  C6a C    20.8691  -23.5555
            11  O6a O    19.6530  -22.8599
            12  O6a O    20.8748  -24.9528
BOND        11
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C05601                      Compound
NAME        4-Hydroxy-2-oxo-heptanedioate;
            4-Hydroxy-2-ketopimelate;
            4-Hydroxy-2-oxoheptanedioic acid
FORMULA     C7H10O6
MASS        190.0477
REMARK
REACTION    R01645 R04131 R04895
ENZYME      4.1.2.-         4.2.1.-
DBLINKS     PubChem: 7924
            3DMET: B05082
            NIKKAJI: J2.371.917G
ATOM        13
            1   C1b C     0.6000   -0.2241
            2   C1c C    -0.1103    0.1862
            3   C5a C     1.3172    0.1897
            4   C1b C    -0.8276   -0.2276
            5   O1a O    -0.0793    1.0586
            6   C6a C     2.0345   -0.2207
            7   O5a O     1.3172    1.0138
            8   C1b C    -1.5448    0.1793
            9   O6a O     2.7517    0.1931
            10  O6a O     2.0379   -1.0448
            11  C6a C    -2.2621   -0.2310
            12  O6a O    -2.9759    0.1828
            13  O6a O    -2.2621   -1.0552
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C05604                      Compound
NAME        2-Carboxy-2,3-dihydro-5,6-dihydroxyindole;
            Leucodopachrome;
            cyclo-Dopa
FORMULA     C9H9NO4
MASS        195.0532
REACTION    R02962 R03672 R04885 R08816 R08821
PATHWAY     ko00350  Tyrosine metabolism
            ko00965  Betalain biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.4.1.-         4.1.1.-
DBLINKS     CAS: 18766-67-1
            PubChem: 7927
            3DMET: B01875
            NIKKAJI: J260.088I
ATOM        14
            1   C8y C    24.6103  -16.0921
            2   C8y C    24.6746  -17.4961
            3   C1x C    25.9502  -15.6649
            4   C8x C    23.4052  -15.3958
            5   N1x N    25.9385  -17.9351
            6   C8x C    23.4052  -18.1925
            7   C1y C    26.7692  -16.8058
            8   C8y C    22.1882  -16.0921
            9   C8y C    22.1882  -17.4961
            10  C6a C    28.1676  -16.8117
            11  O1a O    20.9771  -15.3958
            12  O1a O    20.9771  -18.1925
            13  O6a O    28.8637  -18.0228
            14  O6a O    28.8754  -15.6006
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1 #Up
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14    5   7 1
            15    8   9 2
///
ENTRY       C05605                      Compound
NAME        Copachrome
DBLINKS     PubChem: 7928
///
ENTRY       C05606                      Compound
NAME        Melanin
PATHWAY     ko04916  Melanogenesis
DBLINKS     CAS: 8049-97-6
            PubChem: 7929
            NIKKAJI: J358.072E
///
ENTRY       C05607                      Compound
NAME        Phenyllactate;
            (R)-Phenyllactate
FORMULA     C9H10O3
MASS        166.063
REACTION    R01370 R01371 R07796
PATHWAY     ko00360  Phenylalanine metabolism
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
ENZYME      1.1.1.222       1.1.1.237       2.8.3.17
DBLINKS     CAS: 7326-19-4
            PubChem: 7930
            ChEBI: 32978
            KNApSAcK: C00000150
            3DMET: B05083
            NIKKAJI: J70.490C
ATOM        12
            1   C8x C    19.5300  -18.2700
            2   C8x C    19.5300  -19.6700
            3   C8x C    20.7424  -20.3700
            4   C8x C    21.9549  -19.6700
            5   C8x C    21.9549  -18.2700
            6   C8y C    20.7424  -17.5700
            7   C1b C    20.7424  -16.1702
            8   C1c C    21.9380  -15.4798
            9   O1a O    23.1252  -16.1652
            10  C6a C    21.9382  -14.0703
            11  O6a O    23.1295  -13.3824
            12  O6a O    20.7047  -13.3578
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     8   9 1 #Down
            10    8  10 1
            11   10  11 1
            12   10  12 2
///
ENTRY       C05608                      Compound
NAME        4-Hydroxycinnamyl aldehyde;
            p-Coumaraldehyde
FORMULA     C9H8O2
MASS        148.0524
REMARK
REACTION    R01615 R06579 R07437
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.195       1.2.1.44        1.14.13.-
DBLINKS     CAS: 2538-87-6
            PubChem: 7931
            3DMET: B00806
            NIKKAJI: J460.239K
ATOM        11
            1   C8y C    34.6557  -17.9230
            2   C8x C    34.6557  -19.3276
            3   C8x C    35.8722  -20.0299
            4   C8y C    37.0887  -19.3276
            5   C8x C    37.0887  -17.9230
            6   C8x C    35.8722  -17.2206
            7   O1a O    38.3239  -20.0410
            8   C2b C    33.4393  -17.2206
            9   C2b C    32.2398  -17.9133
            10  C4a C    31.0485  -17.2255
            11  O4a O    31.0485  -15.8255
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
///
ENTRY       C05610                      Compound
NAME        Sinapoyl aldehyde;
            Sinapaldehyde
FORMULA     C11H12O4
MASS        208.0736
REMARK
REACTION    R02220 R03918 R06576 R07441 R07442
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.195       1.2.1.44        1.2.1.68        2.1.1.68
DBLINKS     CAS: 4206-58-0
            PubChem: 7932
            ChEBI: 27949
            KNApSAcK: C00002775
            3DMET: B00807
            NIKKAJI: J329.696B
ATOM        15
            1   C8y C    23.1700  -20.0200
            2   C8x C    23.1700  -21.4200
            3   C8y C    24.3824  -22.1200
            4   C8y C    25.5949  -21.4200
            5   C8y C    25.5949  -20.0200
            6   C8x C    24.3824  -19.3200
            7   O2a O    26.8260  -19.3090
            8   C1a C    26.8260  -17.9090
            9   O2a O    24.3824  -23.5198
            10  C1a C    23.1532  -24.2297
            11  O1a O    26.8260  -22.1310
            12  C2b C    21.9576  -19.3200
            13  C2b C    20.7621  -20.0104
            14  C4a C    19.5747  -19.3249
            15  O4a O    19.5747  -17.9249
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     3   9 1
            10    9  10 1
            11    4  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
///
ENTRY       C05613                      Compound
NAME        Benzylformate
FORMULA     C8H8O2
MASS        136.0524
DBLINKS     CAS: 104-57-4
            PubChem: 7933
            3DMET: B00808
            NIKKAJI: J53.979A
ATOM        10
            1   C8y C    -0.2862    0.1655
            2   C8x C    -0.2862   -0.6586
            3   C8x C    -1.0000    0.5793
            4   C1b C     0.4276    0.5759
            5   C8x C    -1.0000   -1.0724
            6   C8x C    -1.7138    0.1655
            7   O2a O     1.1414    0.1655
            8   C8x C    -1.7138   -0.6586
            9   C7a C     1.8586    0.5759
            10  O6a O     2.5724    0.1621
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 2
            10    6   8 2
///
ENTRY       C05615                      Compound
NAME        Lignin
DBLINKS     CAS: 9005-53-2
            PubChem: 7934
            NIKKAJI: J209.206I
///
ENTRY       C05616                      Compound
NAME        3-O-Methylgallate;
            3-O-Methylgallic acid
FORMULA     C8H8O5
MASS        184.0372
REACTION    R03551 R04280
PATHWAY     ko00362  Benzoate degradation via hydroxylation
ENZYME      1.13.11.8
DBLINKS     PubChem: 7935
            ChEBI: 28647
            3DMET: B00809
            NIKKAJI: J217.773K
ATOM        13
            1   C8y C    26.1907  -16.8749
            2   C8x C    26.1907  -15.4763
            3   C8y C    24.9787  -17.5742
            4   O2a O    27.4029  -17.5742
            5   C8y C    24.9787  -14.7713
            6   C8y C    23.7607  -16.8749
            7   O1a O    24.9787  -18.9728
            8   C8x C    23.7607  -15.4763
            9   C6a C    24.9787  -13.3668
            10  O1a O    22.5487  -17.5742
            11  O6a O    26.1966  -12.6734
            12  O6a O    23.7665  -12.6675
            13  C1a C    28.5919  -16.8867
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    9  11 1
            11    9  12 2
            12    6   8 2
            13    4  13 1
///
ENTRY       C05618                      Compound
NAME        3-Chlorocatechol
FORMULA     C6H5ClO2
MASS        143.9978
REACTION    R06839 R06857 R07827
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
ENZYME      1.3.1.19        1.13.11.1       1.13.11.39
DBLINKS     CAS: 4018-65-9
            PubChem: 7936
            ChEBI: 27715
            3DMET: B00810
            NIKKAJI: J254.943C
ATOM        9
            1   C8y C    29.4433  -16.9724
            2   C8y C    28.2328  -16.2584
            3   C8y C    29.4433  -18.3698
            4   O1a O    30.6537  -16.2958
            5   C8x C    27.0189  -16.9724
            6   O1a O    28.2328  -14.8608
            7   C8x C    28.2328  -19.0873
            8   X   Cl   30.6537  -19.0533
            9   C8x C    27.0189  -18.3698
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7   9 2
///
ENTRY       C05619                      Compound
NAME        5-Hydroxyferulate
FORMULA     C10H10O5
MASS        210.0528
REMARK
REACTION    R02379 R06583 R07440
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-       2.1.1.68        6.2.1.12
DBLINKS     PubChem: 7937
            KNApSAcK: C00007336
            3DMET: B00811
            NIKKAJI: J821.082I
ATOM        15
            1   C8y C    20.5800  -20.3000
            2   C8x C    20.5800  -21.7000
            3   C8y C    21.7924  -22.4000
            4   C8y C    23.0049  -21.7000
            5   C8y C    23.0049  -20.3000
            6   C8x C    21.7924  -19.6000
            7   O2a O    24.2360  -19.5890
            8   C1a C    24.2360  -18.1890
            9   O1a O    24.2360  -22.4110
            10  O1a O    21.7924  -23.7998
            11  C2b C    19.3676  -19.6000
            12  C2b C    18.1721  -20.2904
            13  C6a C    16.9847  -19.6049
            14  O6a O    15.7935  -20.2929
            15  O6a O    16.9845  -18.2002
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     4   9 1
            10    3  10 1
            11    1  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   13  15 2
///
ENTRY       C05620                      Compound
NAME        N-Acetyl-D-phenylalanine
FORMULA     C11H13NO3
MASS        207.0895
REACTION    R03903
PATHWAY     ko00360  Phenylalanine metabolism
ENZYME      2.3.1.36
DBLINKS     CAS: 10172-89-1
            PubChem: 7938
            ChEBI: 28203
            3DMET: B01876
            NIKKAJI: J207.899F
ATOM        15
            1   C1c C     0.4345    0.3034
            2   C1b C    -0.1483    0.8000
            3   N1b N     0.4345   -0.4414
            4   C6a C     1.1448    0.5552
            5   C8y C    -0.7931    0.4172
            6   C5a C     1.0828   -0.8207
            7   O6a O     1.7552    0.1172
            8   O6a O     1.1552    1.2379
            9   C8x C    -0.7931   -0.3345
            10  C8x C    -1.4414    0.8000
            11  C1a C     1.0793   -1.5690
            12  O5a O     1.7310   -0.4448
            13  C8x C    -1.4414   -0.7103
            14  C8x C    -2.1034    0.4172
            15  C8x C    -2.1034   -0.3345
BOND        15
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    9  13 2
            13   10  14 1
            14   13  15 1
            15   14  15 2
///
ENTRY       C05622                      Compound
NAME        Malonylapiin;
            7-O-[beta-D-apiosyl-(1->2)-(6-malonyl-beta-D-glucoside)]
FORMULA     C29H30O17
MASS        650.1483
REMARK
REACTION    R04618
PATHWAY     ko00944  Flavone and flavonol biosynthesis
ENZYME      2.3.1.115
DBLINKS     PubChem: 7939
            3DMET: B01877
            NIKKAJI: J2.433.390F
ATOM        46
            1   C8y C     2.1379   -0.7207
            2   C8y C     2.1069   -1.5517
            3   O2x O     2.8724   -0.3345
            4   C8x C     1.4414   -0.2793
            5   C8y C     2.8069   -1.9897
            6   C8y C     1.3828   -1.9379
            7   C8y C     3.5759   -0.7793
            8   C8y C     0.7069   -0.6724
            9   C8x C     3.5414   -1.6069
            10  O5x O     2.7759   -2.8207
            11  C8x C     0.6793   -1.5000
            12  O1a O     1.3552   -2.7655
            13  C8y C     4.3103   -0.3897
            14  O2a O     0.0034   -0.2310
            15  C8x C     4.3379    0.4379
            16  C8x C     5.0138   -0.8310
            17  C1y C    -0.7138    0.1862
            18  C8x C     5.0724    0.8276
            19  C8x C     5.7448   -0.4379
            20  C1y C    -1.4345   -0.2241
            21  O2x O    -0.7103    1.0138
            22  C8y C     5.7724    0.3897
            23  O2a O    -1.4345   -1.0552
            24  C1y C    -2.1483    0.1897
            25  C1y C    -1.4276    1.4345
            26  O1a O     6.5035    0.7724
            27  C1y C    -2.2241   -1.3069
            28  C1y C    -2.1483    1.0207
            29  O1a O    -2.8690   -0.2241
            30  C1b C    -1.4241    2.2621
            31  C1y C    -2.4828   -2.0966
            32  O2x O    -2.9000   -0.8207
            33  O1a O    -2.8655    1.4379
            34  O7a O    -2.1414    2.6793
            35  C1z C    -3.3103   -2.0966
            36  O1a O    -1.9966   -2.7690
            37  C1x C    -3.5690   -1.3069
            38  C7a C    -2.1414    3.5034
            39  C1b C    -3.8000   -2.7690
            40  O1a O    -2.9345   -2.8345
            41  C1b C    -2.8552    3.9172
            42  O6a O    -1.4241    3.9138
            43  O1a O    -4.6241   -2.6828
            44  C6a C    -2.8517    4.7414
            45  O6a O    -2.1379    5.1517
            46  O6a O    -3.5655    5.1552
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   13  15 2
            15   13  16 1
            16   17  14 1 #Up
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   20  23 1 #Down
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   27  23 1 #Up
            27   24  28 1
            28   24  29 1 #Up
            29   25  30 1 #Up
            30   27  31 1
            31   27  32 1
            32   28  33 1 #Down
            33   30  34 1
            34   31  35 1
            35   31  36 1 #Down
            36   32  37 1
            37   34  38 1
            38   35  39 1 #Up
            39   35  40 1 #Down
            40   38  41 1
            41   38  42 2
            42   39  43 1
            43   41  44 1
            44   44  45 1
            45   44  46 2
            46    7   9 2
            47    8  11 2
            48   19  22 1
            49   25  28 1
            50   35  37 1
///
ENTRY       C05623                      Compound
NAME        Quercetin 3-O-glucoside;
            Isoquercitrin;
            2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-
            4H-1-benzopyran-4-one;
            Isotrifoliin
FORMULA     C21H20O12
MASS        464.0955
REMARK
REACTION    R02158 R04900 R06797 R06812 R06814
PATHWAY     ko00944  Flavone and flavonol biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.3.1.116       2.4.1.91        2.4.1.159       2.4.1.239
            2.4.2.35
DBLINKS     CAS: 21637-25-2
            PubChem: 7940
            ChEBI: 28299
            KNApSAcK: C00005373
            3DMET: B01878
            NIKKAJI: J11.252F
ATOM        33
            1   C1y C    31.2948  -17.6723
            2   O2x O    31.2948  -19.0726
            3   C1y C    32.5104  -19.7727
            4   C1y C    33.7189  -19.0726
            5   C1y C    33.7189  -17.6723
            6   C1y C    32.5104  -16.9721
            7   C1b C    32.5123  -21.1731
            8   O1a O    34.9322  -16.9730
            9   O1a O    32.5123  -15.7818
            10  O1a O    34.9322  -19.7719
            11  O1a O    31.3004  -21.8747
            12  O2a O    30.0824  -16.9714
            13  C8y C    28.8825  -14.8703
            14  C8y C    28.8767  -16.2691
            15  C8y C    30.0941  -14.1739
            16  O2x O    27.6709  -14.1622
            17  C8y C    27.6592  -16.9657
            18  C8x C    30.1000  -12.7749
            19  C8x C    31.2999  -14.8820
            20  C8y C    26.4536  -14.8586
            21  C8y C    26.4478  -16.2574
            22  O5x O    27.6535  -18.3645
            23  C8x C    31.3116  -12.0785
            24  C8y C    32.5172  -14.1856
            25  C8x C    25.2480  -14.1562
            26  C8y C    25.2480  -16.9597
            27  C8y C    32.5231  -12.7866
            28  C8y C    24.0305  -14.8586
            29  C8x C    24.0305  -16.2574
            30  O1a O    25.2480  -18.3587
            31  O1a O    33.7405  -12.0902
            32  O1a O    22.8189  -14.1562
            33  O1a O    33.7271  -14.8908
BOND        36
            1     3   7 1 #Up
            2     2   3 1
            3     5   8 1 #Up
            4     1  12 1 #Up
            5     3   4 1
            6     6   9 1 #Down
            7     4   5 1
            8     4  10 1 #Down
            9     5   6 1
            10    7  11 1
            11    6   1 1
            12   13  14 2
            13   13  15 1
            14   13  16 1
            15   14  17 1
            16   14  12 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   17  22 2
            22   18  23 2
            23   19  24 1
            24   20  25 2
            25   21  26 2
            26   23  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   20  21 1
            33   24  27 2
            34   28  29 2
            35    1   2 1
            36   24  33 1
///
ENTRY       C05625                      Compound
NAME        Rutin;
            3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-
            2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one;
            Quercetin 3-rutinoside;
            Rutoside;
            Phytomelin
FORMULA     C27H30O16
MASS        610.1534
REMARK      Same as: D08499
COMMENT     Rutin: major constituent of Forsythia fruit
REACTION    R04900 R06811
PATHWAY     ko00944  Flavone and flavonol biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.159       2.4.2.35
DBLINKS     CAS: 153-18-4
            PubChem: 7941
            ChEBI: 28527
            KNApSAcK: C00005413
            PDB-CCD: RUT
            3DMET: B01879
            NIKKAJI: J818D
ATOM        43
            1   C8y C    27.0900  -14.0700
            2   C8x C    27.0900  -15.4700
            3   C8y C    28.2800  -16.1700
            4   C8x C    28.2800  -13.3700
            5   C8y C    29.4700  -14.0700
            6   C8y C    29.4700  -15.4700
            7   C8y C    30.6600  -16.1700
            8   C8y C    31.9200  -15.4700
            9   C8y C    31.9200  -14.0700
            10  O2x O    30.7300  -13.3700
            11  C8y C    33.1100  -13.3700
            12  C8x C    34.3000  -14.0700
            13  C8y C    35.4900  -13.4400
            14  C8y C    35.4900  -12.0400
            15  C8x C    34.3000  -11.3400
            16  C8x C    33.1100  -12.0400
            17  O1a O    28.2800  -17.5700
            18  O1a O    25.9000  -13.3700
            19  O5x O    30.6600  -17.5700
            20  O1a O    36.6800  -11.3400
            21  O1a O    36.6800  -14.0700
            22  O2a O    33.2500  -16.1700
            23  C1y C    34.7200  -17.5000
            24  O2x O    34.7200  -18.8300
            25  C1y C    35.9100  -19.5300
            26  C1y C    37.1000  -18.8300
            27  C1y C    37.1000  -17.5000
            28  C1y C    35.9100  -16.8000
            29  O1a O    35.9100  -15.4000
            30  O1a O    38.2900  -16.8000
            31  O1a O    38.2900  -19.5300
            32  C1b C    35.9100  -20.9300
            33  O2a O    34.6500  -21.6300
            34  C1y C    33.4600  -20.9300
            35  O2x O    33.4600  -19.5300
            36  C1y C    32.2700  -18.8300
            37  C1y C    31.0800  -19.5300
            38  C1y C    31.0800  -20.9300
            39  C1y C    32.2700  -21.6300
            40  C1a C    32.2700  -17.4300
            41  O1a O    29.8900  -18.8300
            42  O1a O    29.8900  -21.6300
            43  O1a O    32.2700  -23.0300
BOND        47
            1     9  10 1
            2    13  21 1
            3    10   5 1
            4     8  22 1
            5    23  22 1 #Up
            6     9  11 1
            7     1   2 2
            8     2   3 1
            9     3   6 2
            10    5   4 2
            11   23  24 1
            12   24  25 1
            13   25  26 1
            14   26  27 1
            15   27  28 1
            16   28  23 1
            17    4   1 1
            18   28  29 1 #Down
            19   11  12 2
            20   27  30 1 #Up
            21   12  13 1
            22   26  31 1 #Down
            23   13  14 2
            24   25  32 1 #Up
            25   14  15 1
            26   32  33 1
            27   15  16 2
            28   34  33 1 #Up
            29   16  11 1
            30    5   6 1
            31    3  17 1
            32    6   7 1
            33    1  18 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  34 1
            40    7   8 1
            41   36  40 1 #Down
            42    7  19 2
            43   37  41 1 #Up
            44    8   9 2
            45   38  42 1 #Down
            46   14  20 1
            47   39  43 1 #Down
///
ENTRY       C05627                      Compound
NAME        4-Hydroxystyrene;
            4-Vinylphenol
FORMULA     C8H8O
MASS        120.0575
REACTION    R02952
PATHWAY     ko00940  Phenylpropanoid biosynthesis
ENZYME      4.1.1.-
DBLINKS     CAS: 2628-17-3
            PubChem: 7942
            ChEBI: 1883
            3DMET: B00812
            NIKKAJI: J38.247G
ATOM        9
            1   C8y C    21.1400  -20.5800
            2   C8x C    21.1400  -21.9800
            3   C8x C    22.3524  -22.6800
            4   C8y C    23.5649  -21.9800
            5   C8x C    23.5649  -20.5800
            6   C8x C    22.3524  -19.8800
            7   O1a O    24.7960  -22.6910
            8   C2b C    19.9276  -19.8800
            9   C2a C    18.7321  -20.5704
BOND        9
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 2
///
ENTRY       C05629                      Compound
NAME        Phenylpropanoate;
            3-Phenyl-propionic acid;
            3-Phenylpropanoic acid;
            3-phenylpropionic acid
FORMULA     C9H10O2
MASS        150.0681
REACTION    R02252 R04899 R06780 R06782
PATHWAY     ko00360  Phenylalanine metabolism
ENZYME      1.3.1.31        1.14.12.19
DBLINKS     CAS: 501-52-0
            PubChem: 7943
            ChEBI: 28631
            PDB-CCD: HCI
            3DMET: B00813
            NIKKAJI: J2.601H
ATOM        11
            1   C8y C    28.1642  -20.9195
            2   C1b C    28.1577  -19.5290
            3   C8x C    26.9594  -21.6180
            4   C8x C    29.3880  -21.6180
            5   C1b C    29.3623  -18.8242
            6   C8x C    26.9594  -23.0277
            7   C8x C    29.3880  -23.0277
            8   C6a C    29.3623  -17.4335
            9   C8x C    28.1642  -23.7390
            10  O6a O    30.5671  -16.7352
            11  O6a O    28.1513  -16.7415
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    7   9 1
///
ENTRY       C05631                      Compound
NAME        Eriodictyol
FORMULA     C15H12O6
MASS        288.0634
REMARK
REACTION    R02442 R03590 R03640 R04901 R04902 R07991 R08012
PATHWAY     ko00941  Flavonoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.219       1.1.1.234       1.14.11.9       1.14.11.22
            1.14.13.21      1.14.13.88
DBLINKS     CAS: 552-58-9
            PubChem: 7944
            ChEBI: 28412
            KNApSAcK: C00000960
            PDB-CCD: ERD
            3DMET: B01880
            NIKKAJI: J139.243C
ATOM        21
            1   C8y C    23.8240  -15.4920
            2   C8y C    23.8240  -16.8908
            3   O2x O    25.0364  -14.7863
            4   C8x C    22.6118  -14.7863
            5   C5x C    25.0364  -17.5895
            6   C8y C    22.6118  -17.5895
            7   C1y C    26.2476  -15.4920
            8   C8y C    21.3994  -15.4920
            9   C1x C    26.2476  -16.8908
            10  O5x O    25.0364  -18.9882
            11  C8x C    21.3994  -16.8908
            12  O1a O    22.6061  -18.9882
            13  C8y C    27.4600  -14.7863
            14  O1a O    20.1870  -14.7863
            15  C8x C    27.4600  -13.3934
            16  C8x C    28.6722  -15.4920
            17  C8x C    28.6722  -12.6947
            18  C8y C    29.8845  -14.7923
            19  C8y C    29.8845  -13.3934
            20  O1a O    31.0969  -12.6947
            21  O1a O    31.0974  -15.4969
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   13  15 1
            15   13  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20    7   9 1
            21    8  11 1
            22   18  19 2
            23   18  21 1
///
ENTRY       C05634                      Compound
NAME        5-Hydroxyindoleacetaldehyde
FORMULA     C10H9NO2
MASS        175.0633
REACTION    R02908 R04903 R04904
PATHWAY     ko00380  Tryptophan metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.3         1.2.3.1         1.4.3.4
DBLINKS     PubChem: 7945
            ChEBI: 50157
            3DMET: B00814
            NIKKAJI: J139.626I
ATOM        13
            1   C8y C    22.1200  -17.2900
            2   C8x C    22.1200  -18.7600
            3   C8x C    23.3100  -19.4600
            4   C8y C    24.5000  -18.7600
            5   C8y C    24.5000  -17.2900
            6   C8x C    23.3100  -16.5900
            7   N4x N    25.8300  -19.1800
            8   C8x C    26.6700  -18.0600
            9   C8y C    25.8300  -16.8700
            10  O1a O    20.8600  -16.5900
            11  C1b C    26.2500  -15.5400
            12  C4a C    27.6500  -15.1900
            13  O4a O    28.0700  -13.8600
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 2
///
ENTRY       C05635                      Compound
NAME        5-Hydroxyindoleacetate
FORMULA     C10H9NO3
MASS        191.0582
REACTION    R04903 R04904 R04905 R04906
PATHWAY     ko00380  Tryptophan metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.3         1.2.3.1         2.1.1.4         6.3.2.-
DBLINKS     PubChem: 7946
            ChEBI: 27823
            KNApSAcK: C00000104
            3DMET: B00815
            NIKKAJI: J11.030B
ATOM        14
            1   C8y C    -0.9862    0.4241
            2   C8y C    -0.9897   -0.9897
            3   C8y C     1.4690    0.4138
            4   C8x C    -2.2103    1.1345
            5   N4x N     0.2310   -1.7035
            6   C8x C    -2.2103   -1.7000
            7   C8x C     1.4621   -1.0000
            8   C1b C     2.4655    1.4207
            9   C8y C    -3.4345    0.4241
            10  C8x C    -3.4345   -0.9897
            11  C6a C     3.6897    0.7138
            12  O1a O    -4.6621    1.1345
            13  O6a O     3.6897   -0.7000
            14  O6a O     4.9172    1.4207
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14    5   7 1
            15    9  10 2
///
ENTRY       C05636                      Compound
NAME        3-Hydroxykynurenamine
FORMULA     C9H12N2O2
MASS        180.0899
REACTION    R04172 R04907
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.4.3.4         4.1.1.-
DBLINKS     PubChem: 7947
            3DMET: B00816
            NIKKAJI: J2.069.296K
ATOM        13
            1   C8y C    -0.4517    0.5103
            2   C8y C    -0.4517   -0.9069
            3   C5a C     0.7690    1.2241
            4   C8x C    -1.6759    1.2172
            5   C8y C    -1.6759   -1.6138
            6   N1a N     0.5448   -1.9069
            7   C1b C     1.9966    0.5138
            8   O5a O     0.7655    2.6414
            9   C8x C    -2.9000    0.5103
            10  C8x C    -2.9000   -0.9069
            11  O1a O    -1.6828   -3.0310
            12  C1b C     3.2207    1.2276
            13  N1a N     4.4448    0.5172
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   12  13 1
            13    9  10 2
///
ENTRY       C05637                      Compound
NAME        4,8-Dihydroxyquinoline;
            Quinoline-4,8-diol
FORMULA     C9H7NO2
MASS        161.0477
REACTION    R04907
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.4.3.4
DBLINKS     PubChem: 7948
            ChEBI: 28883
            3DMET: B00817
            NIKKAJI: J1.576.862B
ATOM        12
            1   C8y C    -0.0034   -0.4138
            2   C8y C     0.0000    0.4138
            3   C8y C     0.7138   -0.8310
            4   C8x C    -0.7138   -0.8276
            5   C8y C    -0.7138    0.8310
            6   N5x N     0.7207    0.8276
            7   C8x C     1.4345   -0.4207
            8   O1a O     0.7103   -1.6552
            9   C8x C    -1.4345   -0.4138
            10  C8x C    -1.4345    0.4138
            11  O1a O    -0.7138    1.6586
            12  C8x C     1.4379    0.4103
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  12 1
            13    9  10 1
///
ENTRY       C05638                      Compound
NAME        5-Hydroxykynurenamine
FORMULA     C9H12N2O2
MASS        180.0899
REACTION    R04908 R04909
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.4.3.4         4.1.1.28
DBLINKS     PubChem: 7949
            3DMET: B00818
            NIKKAJI: J2.367.443B
ATOM        13
            1   C8y C    -0.1655    0.0931
            2   C5a C     0.5517    0.5138
            3   C8y C    -0.1655   -0.7345
            4   C8x C    -0.8828    0.5103
            5   C1b C     1.2655    0.0966
            6   O5a O     0.5483    1.3379
            7   C8x C    -0.8828   -1.1448
            8   N1a N     0.5483   -1.1483
            9   C8y C    -1.5931    0.0931
            10  C1b C     1.9828    0.5103
            11  C8x C    -1.5931   -0.7345
            12  O1a O    -2.3103    0.5103
            13  N1a N     2.6931    0.1000
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13    9  11 2
///
ENTRY       C05639                      Compound
NAME        4,6-Dihydroxyquinoline;
            Quinoline-4,6-diol
FORMULA     C9H7NO2
MASS        161.0477
REACTION    R04908
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.4.3.4
DBLINKS     PubChem: 7950
            ChEBI: 28799
            3DMET: B00819
            NIKKAJI: J2.366.464J
ATOM        12
            1   C8y C     0.1172   -0.2069
            2   C8y C     0.1207    0.6207
            3   C8y C     0.8345   -0.6207
            4   C8x C    -0.5966   -0.6207
            5   C8x C    -0.5966    1.0379
            6   N5x N     0.8414    1.0345
            7   C8x C     1.5552   -0.2138
            8   O1a O     0.8310   -1.4483
            9   C8y C    -1.3172   -0.2069
            10  C8x C    -1.3172    0.6207
            11  C8x C     1.5586    0.6172
            12  O1a O    -2.0310   -0.6207
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    9  12 1
            12    7  11 1
            13    9  10 1
///
ENTRY       C05640                      Compound
NAME        Cinnavalininate
FORMULA     C14H8N2O6
MASS        300.0382
REACTION    R02670
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.11.1.6
DBLINKS     PubChem: 7951
            3DMET: B00820
            NIKKAJI: J21.374H
ATOM        22
            1   C8y C     0.7862   -0.1966
            2   C8y C     0.7793   -1.6069
            3   C8y C     2.0138    0.5034
            4   N5x N    -0.4379    0.5172
            5   O2x O    -0.4483   -2.3138
            6   C8x C     1.9966   -2.3207
            7   C8y C     3.2310   -0.2069
            8   C6a C     2.0069    1.9241
            9   C8y C    -1.6690   -0.1862
            10  C8y C    -1.6724   -1.6000
            11  C8y C     3.2241   -1.6207
            12  N1a N     4.4552    0.5069
            13  O6a O     3.2345    2.6379
            14  O6a O     0.7759    2.6276
            15  C8y C    -2.8931    0.5241
            16  C8x C    -2.8931   -2.3103
            17  O5x O     4.4483   -2.3276
            18  C8x C    -4.1172   -0.1862
            19  C6a C    -2.9000    1.9414
            20  C8x C    -4.1172   -1.6000
            21  O6a O    -1.6793    2.6552
            22  O6a O    -4.1310    2.6414
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 2
            16   11  17 2
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 2
            22    7  11 1
            23    9  10 1
            24   18  20 2
///
ENTRY       C05641                      Compound
NAME        5-(3'-Carboxy-3'-oxopropenyl)-4,6-dihydroxypicolinate;
            5-(3-Carboxy-3-oxopropenyl)-4,6-dihydroxypyridine-2-carboxylate
FORMULA     C10H7NO7
MASS        253.0223
REACTION    R03253 R04910
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.3.1.-         1.13.11.10
DBLINKS     PubChem: 7952
            3DMET: B05084
            NIKKAJI: J2.756.633B
ATOM        18
            1   C8y C    21.6300  -10.1500
            2   C8y C    21.6300  -11.5500
            3   N4x N    22.8424  -12.2500
            4   C8y C    24.0549  -11.5500
            5   C8x C    24.0549  -10.1500
            6   C8y C    22.8424   -9.4500
            7   O5x O    20.4176  -12.2500
            8   C6a C    25.2673  -12.2500
            9   O6a O    25.2673  -13.6500
            10  O6a O    26.4797  -11.5500
            11  O1a O    22.8424   -8.0500
            12  C2b C    20.4176   -9.4500
            13  C2b C    19.2051  -10.1500
            14  C5a C    19.2051  -11.5500
            15  O5a O    17.9927  -12.2500
            16  C6a C    20.1851  -13.3224
            17  O6a O    21.5851  -13.3224
            18  O6a O    19.1952  -14.3124
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 2
            8     4   8 1
            9     8   9 2
            10    8  10 1
            11    6  11 1
            12    1  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   14  16 1
            17   16  17 2
            18   16  18 1
///
ENTRY       C05642                      Compound
NAME        Formyl-N-acetyl-5-methoxykynurenamine
FORMULA     C13H16N2O4
MASS        264.111
REACTION    R03628
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.13.11.52
DBLINKS     PubChem: 7953
            3DMET: B00821
            NIKKAJI: J1.007.065A
ATOM        19
            1   C8y C    25.9628  -21.3440
            2   C8y C    25.9628  -22.7513
            3   C8x C    24.7423  -20.6490
            4   C5a C    27.1658  -20.6433
            5   C8x C    24.7423  -23.4463
            6   N1b N    27.1716  -23.4521
            7   C8y C    23.5335  -21.3440
            8   C1b C    28.3687  -21.3498
            9   O5a O    27.1658  -19.2477
            10  C8x C    23.5335  -22.7513
            11  C4a C    28.3746  -22.7455
            12  O2a O    22.3189  -20.6490
            13  C1b C    29.5834  -20.6375
            14  O4a O    29.5834  -23.4463
            15  C1a C    21.1043  -21.3381
            16  N1b N    30.8038  -21.3381
            17  C5a C    32.0185  -20.6316
            18  C1a C    33.2273  -21.3323
            19  O5a O    32.0126  -19.2300
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    7  10 2
///
ENTRY       C05643                      Compound
NAME        6-Hydroxymelatonin
FORMULA     C13H16N2O3
MASS        248.1161
REACTION    R03629
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.14.14.1
DBLINKS     CAS: 2208-41-5
            PubChem: 7954
            3DMET: B00822
            NIKKAJI: J102.947I
ATOM        18
            1   C8y C    13.6500  -23.0300
            2   C8y C    13.6500  -24.4300
            3   C8x C    14.8624  -25.1300
            4   C8y C    16.0749  -24.4300
            5   C8y C    16.0749  -23.0300
            6   C8x C    14.8624  -22.3300
            7   C8y C    17.4064  -24.8626
            8   C8x C    18.2293  -23.7300
            9   N4x N    17.4064  -22.5974
            10  O2a O    12.4376  -25.1300
            11  C1a C    11.2421  -24.4396
            12  C1b C    17.8375  -26.1894
            13  C1b C    19.2169  -26.4826
            14  N1b N    20.1795  -25.4131
            15  C5a C    21.5297  -25.6998
            16  O5a O    22.4844  -24.6386
            17  C1a C    21.9626  -27.0309
            18  O1a O    12.4376  -22.3300
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    2  10 1
            12   10  11 1
            13    7  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   15  17 1
            19    1  18 1
///
ENTRY       C05644                      Compound
NAME        3-Methylindolepyruvate
FORMULA     C12H11NO3
MASS        217.0739
REACTION    R01973
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      2.1.1.47
DBLINKS     PubChem: 7955
            ChEBI: 28549
            3DMET: B05085
            NIKKAJI: J2.756.638C
ATOM        16
            1   C8y C    -2.2828    0.3759
            2   C8y C     0.1724    0.3655
            3   C8y C    -2.2862   -1.0414
            4   C8x C    -3.5069    1.0828
            5   C1c C     1.5345    0.7345
            6   C8x C     0.1655   -1.0517
            7   N4x N    -1.0621   -1.7552
            8   C8x C    -3.5069   -1.7483
            9   C8x C    -4.7310    0.3759
            10  C5a C     2.7621    0.0241
            11  C1a C     1.5310    2.1517
            12  C8x C    -4.7310   -1.0414
            13  C6a C     3.9862    0.7379
            14  O5a O     2.7586   -1.3931
            15  O6a O     5.2138    0.0345
            16  O6a O     3.9793    2.1552
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   13  16 2
            16    6   7 1
            17    9  12 2
///
ENTRY       C05645                      Compound
NAME        4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate
FORMULA     C10H9NO5
MASS        223.0481
REACTION    R03954 R04171
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      2.6.1.7
DBLINKS     PubChem: 7956
            3DMET: B00823
            NIKKAJI: J2.756.639A
ATOM        16
            1   C8y C    -1.2862    0.3103
            2   C8y C    -1.2862   -1.1035
            3   C5a C    -0.0655    1.0241
            4   C8x C    -2.5103    1.0207
            5   C8y C    -2.5103   -1.8138
            6   N1a N    -0.2724   -1.8966
            7   C1b C     1.1621    0.3172
            8   O5a O    -0.0690    2.4414
            9   C8x C    -3.7345    0.3103
            10  C8x C    -3.7345   -1.1035
            11  O1a O    -2.5172   -3.2310
            12  C5a C     2.3862    1.0276
            13  C6a C     3.6103    0.3207
            14  O5a O     2.3828    2.4448
            15  O6a O     3.6103   -1.0931
            16  O6a O     4.8379    1.0276
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16    9  10 2
///
ENTRY       C05646                      Compound
NAME        5-Hydroxyindolepyruvate
FORMULA     C11H9NO4
MASS        219.0532
REACTION    R02700
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      2.6.1.27
DBLINKS     PubChem: 7957
            3DMET: B00824
            NIKKAJI: J2.756.640E
ATOM        16
            1   C8y C    -1.5483    0.2207
            2   C8y C    -1.5552   -1.1966
            3   C8y C     0.9034    0.2103
            4   C8x C    -2.7724    0.9276
            5   N4x N    -0.3310   -1.9103
            6   C8x C    -2.7724   -1.9035
            7   C8x C     0.9000   -1.2069
            8   C1b C     1.9035    1.2172
            9   C8y C    -3.9966    0.2207
            10  C8x C    -3.9966   -1.1966
            11  C5a C     2.9035    0.2172
            12  O1a O    -5.2276    0.9276
            13  C6a C     3.9034    1.2207
            14  O5a O     2.8966   -1.2000
            15  O6a O     5.2690    0.8552
            16  O6a O     3.5310    2.5897
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   13  16 2
            16    5   7 1
            17    9  10 2
///
ENTRY       C05647                      Compound
NAME        Formyl-5-hydroxykynurenamine
FORMULA     C10H12N2O3
MASS        208.0848
REACTION    R02909
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.13.11.52
DBLINKS     PubChem: 7958
            3DMET: B00825
            NIKKAJI: J2.756.641C
ATOM        15
            1   C8y C    25.0453  -15.7982
            2   C8y C    25.0453  -17.2001
            3   C8x C    23.8344  -15.0989
            4   C5a C    26.2528  -15.0955
            5   C8x C    23.8344  -17.8994
            6   N1b N    26.2528  -17.8994
            7   C8y C    22.6235  -15.7982
            8   C1b C    27.4672  -15.7948
            9   O5a O    26.2494  -13.6936
            10  C8x C    22.6235  -17.2001
            11  C4a C    27.4672  -17.1967
            12  O1a O    21.4058  -15.0989
            13  C1b C    28.6780  -15.0887
            14  O4a O    28.6780  -17.8959
            15  N1a N    29.8889  -15.7913
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   11  14 2
            14   13  15 1
            15    7  10 2
///
ENTRY       C05648                      Compound
NAME        5-Hydroxy-N-formylkynurenine;
            5-Hydroxy-N-formyl-L-kynurenine
FORMULA     C11H12N2O5
MASS        252.0746
REACTION    R02702 R04911
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.13.11.52      3.5.1.9
DBLINKS     PubChem: 7959
            ChEBI: 2065
            3DMET: B05086
            NIKKAJI: J2.756.642A
ATOM        18
            1   C8y C    26.5773  -21.6794
            2   C8y C    26.5773  -23.0812
            3   C5a C    27.7883  -20.9767
            4   C8x C    25.3665  -20.9802
            5   C8x C    25.3665  -23.7804
            6   N1b N    27.7883  -23.7804
            7   C1b C    28.9991  -21.6759
            8   O5a O    27.7848  -19.5749
            9   C8y C    24.1557  -21.6794
            10  C8x C    24.1557  -23.0812
            11  C4a C    28.9991  -23.0778
            12  C1c C    30.2099  -20.9699
            13  O1a O    22.9414  -20.9802
            14  O4a O    30.2099  -23.7771
            15  C6a C    30.2065  -19.5715
            16  N1a N    31.4208  -21.6726
            17  O6a O    31.4173  -18.8655
            18  O6a O    28.9889  -18.8723
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 1 #Up
            16   15  17 1
            17   15  18 2
            18    9  10 2
///
ENTRY       C05649                      Compound
NAME        Dihydropteridine;
            6,7-Dihydropteridine
FORMULA     C6H6N4
MASS        134.0592
COMMENT     generic compound in reaction hierarchy
REACTION    R07354 R07355
ENZYME      1.5.1.34
DBLINKS     PubChem: 7960
            ChEBI: 30156
            NIKKAJI: J2.756.650B
ATOM        10
            1   C2y C     5.1014  -12.5152
            2   C2y C     5.1083  -11.6855
            3   C2x C     5.8172  -12.9255
            4   N2x N     4.3926  -12.9263
            5   N2x N     5.8268  -11.2737
            6   N2x N     4.3926  -11.2710
            7   N2x N     6.5358  -12.5172
            8   C1x C     3.6767  -12.5152
            9   C2x C     6.5427  -11.6917
            10  C1x C     3.6767  -11.6855
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7   9 1
            11    8  10 1
///
ENTRY       C05650                      Compound
NAME        Tetrahydropteridine;
            5,6,7,8-Tetrahydropteridine
FORMULA     C6H8N4
MASS        136.0749
COMMENT     generic compound in reaction hierarchy
REACTION    R07354 R07355
ENZYME      1.5.1.34        1.14.13.12 (C)
DBLINKS     PubChem: 7961
            ChEBI: 28889
            NIKKAJI: J113.487F
ATOM        10
            1   C8y C     4.9806  -12.7736
            2   C8y C     4.9875  -11.9439
            3   C8x C     5.6964  -13.1880
            4   N1x N     4.2717  -13.1846
            5   N5x N     5.7060  -11.5362
            6   N1x N     4.2717  -11.5293
            7   N5x N     6.4150  -12.7797
            8   C1x C     3.5559  -12.7736
            9   C8x C     6.4219  -11.9500
            10  C1x C     3.5559  -11.9439
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7   9 1
            11    8  10 1
///
ENTRY       C05651                      Compound
NAME        5-Hydroxykynurenine;
            5-Hydroxy-L-kynurenine
FORMULA     C10H12N2O4
MASS        224.0797
REACTION    R04909 R04911 R04913
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      2.6.1.27        3.5.1.9         4.1.1.28
DBLINKS     PubChem: 7962
            ChEBI: 2076
            3DMET: B05087
            NIKKAJI: J2.756.656A
ATOM        16
            1   C8y C    25.9539  -21.3790
            2   C5a C    27.1651  -20.6728
            3   C8y C    25.9539  -22.7813
            4   C8x C    24.7428  -20.6796
            5   C1b C    28.3762  -21.3757
            6   O5a O    27.1616  -19.2740
            7   C8x C    24.7428  -23.4807
            8   N1a N    27.1651  -23.4807
            9   C8y C    23.5316  -21.3790
            10  C1c C    29.5873  -20.6694
            11  C8x C    23.5316  -22.7813
            12  O1a O    22.3171  -20.6796
            13  C6a C    30.7985  -21.3722
            14  N1a N    29.5976  -19.2740
            15  O6a O    30.7985  -22.7710
            16  O6a O    32.0131  -20.6694
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Down
            14   13  15 1
            15   13  16 2
            16    9  11 2
///
ENTRY       C05652                      Compound
NAME        4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate
FORMULA     C10H9NO5
MASS        223.0481
REACTION    R04913 R04914
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      2.6.1.27
DBLINKS     PubChem: 7963
            3DMET: B00826
            NIKKAJI: J2.756.661H
ATOM        16
            1   C8y C    -1.1448    0.0414
            2   C5a C     0.0759    0.7517
            3   C8y C    -1.1448   -1.3759
            4   C8x C    -2.3690    0.7483
            5   C1b C     1.3000    0.0448
            6   O5a O     0.0724    2.1690
            7   C8x C    -2.3690   -2.0828
            8   N1a N     0.0759   -2.0828
            9   C8y C    -3.5966    0.0414
            10  C5a C     2.5241    0.7586
            11  C8x C    -3.5966   -1.3759
            12  O1a O    -4.8241    0.7483
            13  C6a C     3.7517    0.0483
            14  O5a O     2.5207    2.1759
            15  O6a O     3.7483   -1.3655
            16  O6a O     4.9759    0.7552
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   13  16 2
            16    9  11 2
///
ENTRY       C05653                      Compound
NAME        Formylanthranilate;
            N-Formylanthranilate;
            2-(Formylamino)-benzoic acid
FORMULA     C8H7NO3
MASS        165.0426
REACTION    R00988 R03936 R04915 R05719
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.13.11.47      3.5.1.9         3.7.1.3
DBLINKS     CAS: 3342-77-6
            PubChem: 7964
            ChEBI: 36575
            3DMET: B00827
            NIKKAJI: J576.445I
ATOM        12
            1   C8y C    -0.4069    0.5897
            2   C8y C    -0.4069   -0.8276
            3   C8x C    -1.6310    1.2966
            4   C6a C     0.8138    1.3000
            5   C8x C    -1.6310   -1.5379
            6   N1b N     0.8138   -1.5379
            7   C8x C    -2.8552    0.5897
            8   O6a O     2.0414    0.6000
            9   O6a O     0.8069    2.7138
            10  C8x C    -2.8552   -0.8276
            11  C4a C     2.0414   -0.8241
            12  O4a O     3.2655   -1.5310
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   11  12 2
            12    7  10 2
///
ENTRY       C05654                      Compound
NAME        5-(2'-Formylethyl)-4,6-dihydroxypicolinate;
            5-(beta-Formylethyl)-4,6-dihydroxypicolinate
FORMULA     C9H9NO5
MASS        211.0481
REACTION    R04916 R04917 R04918
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.2.1.-
DBLINKS     PubChem: 7965
            3DMET: B05088
            NIKKAJI: J2.377.150K
ATOM        15
            1   C8y C    26.5665  -20.3344
            2   C8y C    26.5665  -21.7006
            3   N4x N    27.7496  -22.3836
            4   C8y C    28.9327  -21.7006
            5   C8x C    28.9327  -20.3344
            6   C8y C    27.7496  -19.6513
            7   O5x O    25.3835  -22.3836
            8   C6a C    30.1158  -22.3836
            9   O6a O    30.1158  -23.7497
            10  O6a O    31.2988  -21.7006
            11  O1a O    27.7496  -18.2852
            12  C1b C    25.3835  -19.6513
            13  C1b C    24.2003  -20.3344
            14  C4a C    22.9878  -19.6344
            15  O4a O    21.7754  -20.3344
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 2
            8     4   8 1
            9     8   9 2
            10    8  10 1
            11    6  11 1
            12    1  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 2
///
ENTRY       C05655                      Compound
NAME        5-(2'-Carboxyethyl)-4,6-dihydroxypicolinate;
            5-(beta-Carboxyethyl)-4,6-dihydroxypicolinate
FORMULA     C9H9NO6
MASS        227.043
REACTION    R04916 R04917
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.2.1.-
DBLINKS     PubChem: 7966
            3DMET: B05089
            NIKKAJI: J2.756.686C
ATOM        16
            1   C8y C    26.5665  -20.3344
            2   C8y C    26.5665  -21.7006
            3   N4x N    27.7496  -22.3836
            4   C8y C    28.9327  -21.7006
            5   C8x C    28.9327  -20.3344
            6   C8y C    27.7496  -19.6513
            7   O5x O    25.3835  -22.3836
            8   C6a C    30.1158  -22.3836
            9   O6a O    30.1158  -23.7497
            10  O6a O    31.2988  -21.7006
            11  O1a O    27.7496  -18.2852
            12  C1b C    25.3835  -19.6513
            13  C1b C    24.2003  -20.3344
            14  C6a C    22.9878  -19.6344
            15  O6a O    21.7754  -20.3344
            16  O6a O    22.9878  -18.2344
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 2
            8     4   8 1
            9     8   9 2
            10    8  10 1
            11    6  11 1
            12    1  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
///
ENTRY       C05656                      Compound
NAME        5-(3'-Carboxy-3'-oxopropyl)-4,6-dihydroxypicolinate;
            5-(gamma-Carboxy-gamma-oxopropyl)-4,6-dihydroxypicolinate
FORMULA     C10H9NO7
MASS        255.0379
REACTION    R04910 R04918
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.3.1.-
DBLINKS     PubChem: 7967
            3DMET: B05090
            NIKKAJI: J2.756.696K
ATOM        18
            1   C8y C    26.5665  -20.3344
            2   C8y C    26.5665  -21.7006
            3   N4x N    27.7496  -22.3836
            4   C8y C    28.9327  -21.7006
            5   C8x C    28.9327  -20.3344
            6   C8y C    27.7496  -19.6513
            7   O5x O    25.3835  -22.3836
            8   C6a C    30.1158  -22.3836
            9   O6a O    30.1158  -23.7497
            10  O6a O    31.2988  -21.7006
            11  O1a O    27.7496  -18.2852
            12  C1b C    25.3835  -19.6513
            13  C1b C    24.2003  -20.3344
            14  C5a C    22.9878  -19.6344
            15  C6a C    21.7754  -20.3344
            16  O5a O    22.9878  -18.2344
            17  O6a O    20.5630  -19.6344
            18  O6a O    21.7754  -21.7344
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 2
            8     4   8 1
            9     8   9 2
            10    8  10 1
            11    6  11 1
            12    1  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 1
            18   15  18 2
///
ENTRY       C05657                      Compound
NAME        6-Hydroxyindolelactate
FORMULA     C11H11NO4
MASS        221.0688
DBLINKS     PubChem: 7968
            ChEBI: 27524 36665
            NIKKAJI: J2.756.704E
ATOM        16
            1   C8y C    -1.8103    0.6172
            2   C8y C     0.6448    0.6069
            3   C8y C    -1.8138   -0.8000
            4   C8x C    -3.0345    1.3241
            5   C8x C     0.6379   -0.8103
            6   C1b C     2.0069    0.9759
            7   N4x N    -0.5931   -1.5138
            8   C8x C    -3.0345   -1.5069
            9   C8x C    -4.2586    0.6172
            10  C1c C     3.2345    0.2655
            11  C8y C    -4.2586   -0.8000
            12  C6a C     4.4586    0.9793
            13  O1a O     3.2276   -1.1517
            14  O1a O    -5.5517   -1.4724
            15  O6a O     5.6862    0.2759
            16  O6a O     4.4517    2.3966
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16    5   7 1
            17    9  11 2
///
ENTRY       C05658                      Compound
NAME        Indoxyl
FORMULA     C8H7NO
MASS        133.0528
REACTION    R02339 R03911 R06048
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.14.16.-       2.4.1.220
DBLINKS     PubChem: 7969
            ChEBI: 17840
            3DMET: B00828
            NIKKAJI: J6.171I
ATOM        10
            1   C8y C    22.4054  -20.3669
            2   C8y C    22.3990  -21.6810
            3   C8y C    24.6785  -20.3766
            4   C8x C    21.2704  -19.7115
            5   C8x C    21.2704  -22.3364
            6   N4x N    23.5340  -22.3428
            7   C8x C    24.6754  -21.6906
            8   O1a O    25.6026  -19.4430
            9   C8x C    20.1322  -20.3669
            10  C8x C    20.1322  -21.6810
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6   7 1
            11    9  10 2
///
ENTRY       C05659                      Compound
NAME        5-Methoxytryptamine;
            5-MeOT
FORMULA     C11H14N2O
MASS        190.1106
REACTION    R02912
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      2.1.1.-
DBLINKS     CAS: 608-07-1
            PubChem: 7970
            ChEBI: 2089
            3DMET: B00829
            NIKKAJI: J7.009B
ATOM        14
            1   C8y C    19.1800  -15.3300
            2   C8x C    19.1800  -16.7300
            3   C8x C    20.3924  -17.4300
            4   C8y C    21.6049  -16.7300
            5   C8y C    21.6049  -15.3300
            6   C8x C    20.3924  -14.6300
            7   N4x N    22.9364  -17.1626
            8   C8x C    23.7593  -16.0300
            9   C8y C    22.9364  -14.8974
            10  O2a O    17.9676  -14.6300
            11  C1a C    16.7721  -15.3204
            12  C1b C    23.3675  -13.5706
            13  C1b C    24.7469  -13.2774
            14  N1a N    25.7095  -14.3469
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12   10  11 1
            13    9  12 1
            14   12  13 1
            15   13  14 1
///
ENTRY       C05660                      Compound
NAME        5-Methoxyindoleacetate
FORMULA     C11H11NO3
MASS        205.0739
REACTION    R04905
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      2.1.1.4
DBLINKS     PubChem: 7971
            3DMET: B00830
            NIKKAJI: J139.625K
ATOM        15
            1   C8y C    -0.6828    0.4345
            2   C8y C    -0.6897   -0.9828
            3   C8y C     1.7724    0.4241
            4   C8x C    -1.9069    1.1448
            5   N4x N     0.5345   -1.6965
            6   C8x C    -1.9069   -1.6897
            7   C8x C     1.7655   -0.9931
            8   C1b C     2.9931    1.1379
            9   C8y C    -3.1310    0.4345
            10  C8x C    -3.1310   -0.9828
            11  C6a C     4.2172    0.4310
            12  O2a O    -4.1345    1.4379
            13  O6a O     4.2172   -0.9828
            14  O6a O     5.4448    1.1379
            15  C1a C    -5.3655    0.7345
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15    5   7 1
            16    9  10 2
///
ENTRY       C05662                      Compound
NAME        Homoisocitrate;
            3-Carboxy-2-hydroxyadipate;
            (-)-1-Hydroxy-1,2,4-butanetricarboxylate;
            (1R,2S)-1-Hydroxybutane-1,2,4-tricarboxylate
FORMULA     C7H10O7
MASS        206.0427
REACTION    R01934 R04371 R04862
PATHWAY     ko00300  Lysine biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.87        1.1.1.286       4.2.1.36
DBLINKS     PubChem: 7972
            ChEBI: 15404 30903
            3DMET: B01881
            NIKKAJI: J2.204.427C
ATOM        14
            1   C1c C     8.3275   -7.8589
            2   C1b C     7.6125   -7.4414
            3   C1c C     9.0466   -7.4414
            4   C6a C     8.3275   -8.6863
            5   C1b C     6.8900   -7.8589
            6   C6a C     9.7650   -7.8589
            7   O6a O     7.6091   -9.0962
            8   O6a O     9.0500   -9.0962
            9   C6a C     6.1750   -7.4414
            10  O6a O     9.7863   -8.6581
            11  O6a O    10.4841   -7.4379
            12  O6a O     6.1785   -6.6105
            13  O6a O     5.4559   -7.8589
            14  O1a O     9.0457   -6.6129
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2
            13    3  14 1 #Up
///
ENTRY       C05663                      Compound
NAME        6-Hydroxykynurenate;
            6-Hydroxykynurenic acid;
            4,6-Dihydroxyquinaldic acid
FORMULA     C10H7NO4
MASS        205.0375
REACTION    R04914
PATHWAY     ko00380  Tryptophan metabolism
DBLINKS     CAS: 3778-29-8
            PubChem: 7973
            KNApSAcK: C00001540
            3DMET: B00831
            NIKKAJI: J101.665B
ATOM        15
            1   C8y C    20.0687  -19.0613
            2   C8y C    20.0755  -17.6598
            3   N5x N    21.2792  -19.7672
            4   C8x C    18.8649  -19.7604
            5   C8y C    21.2929  -16.9641
            6   C8x C    18.8649  -16.9573
            7   C8y C    22.4967  -19.0716
            8   C8x C    17.6544  -19.0613
            9   C8x C    22.5035  -17.6700
            10  O1a O    21.2827  -15.5626
            11  C8y C    17.6544  -17.6598
            12  C6a C    23.7072  -19.7672
            13  O1a O    16.4370  -16.9573
            14  O6a O    23.7072  -21.1653
            15  O6a O    24.9177  -19.0681
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15    7   9 1
            16    8  11 2
///
ENTRY       C05665                      Compound
NAME        3-Aminopropanal;
            beta-Aminopropion aldehyde
FORMULA     C3H7NO
MASS        73.0528
REACTION    R00904 R03139 R09076 R09077
PATHWAY     ko00410  beta-Alanine metabolism
ENZYME      1.2.1.3         1.2.1.19        1.4.3.21        1.4.3.22
            1.5.3.16        1.5.3.17
DBLINKS     PubChem: 7975
            3DMET: B00832
            NIKKAJI: J676.182H
ATOM        5
            1   C1b C    27.1848  -20.2977
            2   C1b C    25.9853  -20.9867
            3   C4a C    28.3842  -20.9867
            4   N1a N    24.7797  -20.2977
            5   O4a O    29.5898  -20.2977
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2
///
ENTRY       C05668                      Compound
NAME        3-Hydroxypropionyl-CoA;
            3-Hydroxypropionyl coenzyme A;
            3-Hydroxypropanoyl-CoA;
            3-Hydroxypropanoyl coenzymeA;
            beta-Hydroxypropionyl-CoA
FORMULA     C24H40N7O18P3S
MASS        839.1363
REACTION    R03045 R03157 R03158 R04919
PATHWAY     ko00410  beta-Alanine metabolism
            ko00640  Propanoate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.-         3.1.2.4         4.2.1.17        6.2.1.-
DBLINKS     PubChem: 7976
            ChEBI: 27762
            3DMET: B05091
            NIKKAJI: J2.757.150F
ATOM        53
            1   N4y N    23.4415  -15.8636
            2   C1y C    22.9110  -18.0913
            3   C8y C    21.2020  -15.8636
            4   C8x C    23.4474  -14.5730
            5   O2x O    21.8505  -17.3250
            6   C1y C    22.5222  -19.2994
            7   C8y C    21.2020  -14.5730
            8   N5x N    20.0765  -16.5235
            9   N5x N    22.3278  -13.9188
            10  C1y C    20.8072  -18.0735
            11  C1y C    21.2138  -19.2994
            12  O1a O    23.2061  -20.1898
            13  C8y C    20.0765  -13.9306
            14  C8x C    18.9684  -15.8636
            15  C1b C    19.6109  -17.6962
            16  O2b O    20.5598  -20.2187
            17  N5x N    18.9684  -14.5730
            18  N1a N    20.0765  -12.7164
            19  O2b O    17.9251  -18.5978
            20  P1b P    19.1983  -20.2069
            21  P1b P    15.8099  -18.5509
            22  O1c O    19.1522  -18.9166
            23  O1c O    18.0136  -20.1661
            24  O1c O    19.1869  -21.4975
            25  O2c O    15.8099  -21.3322
            26  O1c O    15.8217  -17.1839
            27  O1c O    14.5955  -18.5978
            28  P1b P    15.8156  -24.0192
            29  O2b O    17.1536  -23.9898
            30  O1c O    15.7984  -25.5337
            31  O1c O    14.5310  -23.9956
            32  C1b C    18.2555  -23.3531
            33  C1d C    19.3692  -23.9898
            34  C1c C    20.4772  -23.3531
            35  C1a C    19.4217  -25.1329
            36  C1a C    19.4099  -22.7401
            37  C5a C    21.5910  -23.9898
            38  O1a O    20.4772  -22.2797
            39  N1b N    22.6989  -23.3531
            40  O5a O    21.5910  -25.2041
            41  C1b C    23.8069  -23.9898
            42  C1b C    24.9207  -23.3531
            43  C5a C    26.0286  -23.9898
            44  N1b N    27.1367  -23.3531
            45  O5a O    26.0286  -25.2744
            46  C1b C    28.2504  -23.9898
            47  C1b C    29.3584  -23.3474
            48  S2a S    30.4661  -23.9898
            49  C5a C    31.6716  -23.3178
            50  C1b C    32.8844  -24.0180
            51  C1b C    34.0971  -23.3178
            52  O5a O    31.6822  -21.9179
            53  O1a O    35.3009  -24.0127
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  11 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   49  52 2
            55   51  53 1
///
ENTRY       C05669                      Compound
NAME        beta-Nitropropanoate;
            beta-Nitropropanoic acid;
            beta-Nitropropionic acid;
            3-Nitropropanoate;
            3-Nitropropionic acid
FORMULA     C3H5NO4
MASS        119.0219
REACTION    R00916 R03900
PATHWAY     ko00410  beta-Alanine metabolism
ENZYME      1.3.1.16
DBLINKS     CAS: 504-88-1
            PubChem: 7977
            ChEBI: 16348
            KNApSAcK: C00018684
            PDB-CCD: 3NP
            3DMET: B00833
            NIKKAJI: J12.998D
ATOM        8
            1   O3a O     9.2624   -6.4400 #-
            2   N2b N    10.4749   -7.1400 #+
            3   C1b C    11.6873   -6.4400
            4   C1b C    12.8997   -7.1400
            5   C6a C    14.1122   -6.4400
            6   O6a O    15.3246   -7.1400
            7   O3a O    10.4749   -8.5398
            8   O6a O    14.1122   -5.0403
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     2   7 2
            7     5   8 2
///
ENTRY       C05670                      Compound
NAME        beta-Aminopropionitrile;
            3-Aminopropiononitrile
FORMULA     C3H6N2
MASS        70.0531
REACTION    R00917 R03971 R06614
PATHWAY     ko00410  beta-Alanine metabolism
            ko00460  Cyanoamino acid metabolism
ENZYME      2.3.2.2         4.1.1.-
DBLINKS     CAS: 151-18-8
            PubChem: 7978
            ChEBI: 27413
            3DMET: B00834
            NIKKAJI: J10.983E
ATOM        5
            1   C1b C    -0.4793    0.1069
            2   C1b C     0.3690   -1.3690
            3   C3b C     0.7241    1.3103
            4   N1a N    -0.4828   -2.8379
            5   N3a N    -0.1310    2.7862
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 3
///
ENTRY       C05672                      Compound
NAME        2-Amino-3-phosphonopropanoate;
            Phosphonoalanine
FORMULA     C3H8NO5P
MASS        169.014
REACTION    R04051
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
            ko01100  Metabolic pathways
ENZYME      2.6.1.-
DBLINKS     PubChem: 7979
            3DMET: B05092
            NIKKAJI: J81.069J
ATOM        10
            1   P1b P     2.0621    2.0035
            2   C1b C    -0.5379    2.0414
            3   O1c O     3.7621    2.0035
            4   O1c O     2.0586    0.3034
            5   O1c O     2.0586    3.7034
            6   C1c C    -2.3793    0.2034
            7   C6a C    -2.3828   -2.3966
            8   N1a N     0.1345   -0.4690
            9   O6a O    -4.6379   -3.6931
            10  O6a O    -0.1345   -3.7000
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
///
ENTRY       C05673                      Compound
NAME        CMP-2-aminoethylphosphonate;
            CMPciliatine
FORMULA     C11H20N4O10P2
MASS        430.0655
REACTION    R04247 R04920 R04921
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.7.14        2.7.8.1         2.7.8.-
DBLINKS     PubChem: 7980
            3DMET: B01882
            NIKKAJI: J2.757.165D
ATOM        27
            1   C1y C     1.7276    0.0828
            2   N4y N     2.5172    0.3345
            3   O2x O     1.0552    0.5897
            4   C1y C     1.4793   -0.6828
            5   C8y C     3.1172   -0.2310
            6   C8x C     2.7034    1.1310
            7   C1y C     0.3828    0.0966
            8   C1y C     0.6448   -0.6828
            9   O1a O     1.7345   -1.4828
            10  N5x N     3.9069    0.0069
            11  O5x O     2.9310   -1.0379
            12  C8x C     3.4931    1.3724
            13  C1b C    -0.4034    0.3483
            14  O1a O     0.3862   -1.4897
            15  C8y C     4.0897    0.8069
            16  O2b O    -1.0655   -0.1483
            17  N1a N     4.8862    1.0414
            18  P1b P    -1.8828   -0.1483
            19  O2c O    -2.7034   -0.1483
            20  O1c O    -1.8862   -0.9690
            21  O1c O    -1.8862    0.6690
            22  P1b P    -3.5172   -0.1483
            23  C1b C    -4.3379   -0.1483
            24  O1c O    -3.5241   -0.9690
            25  O1c O    -3.5241    0.6690
            26  C1b C    -4.7517    0.5655
            27  N1a N    -5.5759    0.5655
BOND        28
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27    7   8 1
            28   12  15 1
///
ENTRY       C05674                      Compound
NAME        CMP-N-trimethyl-2-aminoethylphosphonate;
            CMP-2-trimethylaminoethylphosphonate
FORMULA     C14H27N4O10P2
MASS        473.1202
REACTION    R02590 R04922
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
ENZYME      2.7.7.15        2.7.8.2
DBLINKS     PubChem: 7981
            3DMET: B01883
            NIKKAJI: J858C
ATOM        30
            1   C1y C     2.6000   -0.6483
            2   N4y N     3.0241    0.6310
            3   O2x O     1.9414   -0.1759
            4   C1y C     2.3448   -1.4276
            5   C8y C     2.3103    1.0379
            6   C8x C     3.7310    1.0414
            7   C1y C     1.2828   -0.6483
            8   C1y C     1.5345   -1.4276
            9   O1a O     2.9207   -2.0035
            10  N5x N     2.3138    1.8483
            11  O5x O     1.5276    0.8310
            12  C8x C     3.7276    1.8517
            13  C1b C     0.7069   -0.0759
            14  O1a O     0.9517   -2.0035
            15  C8y C     3.0207    2.2552
            16  O2b O    -0.0310   -0.2276
            17  N1a N     3.0172    3.0759
            18  P1b P    -0.8207   -0.2276
            19  O2c O    -1.6069   -0.2310
            20  O1c O    -0.8207   -1.0483
            21  O1c O    -0.8207    0.5828
            22  P1b P    -2.4207   -0.2276
            23  C1b C    -3.2276   -0.2276
            24  O1c O    -2.4207   -1.0414
            25  O1c O    -2.4207    0.5897
            26  C1b C    -3.9276    0.1793
            27  N1d N    -4.5034   -0.3931 #+
            28  C1a C    -3.9310   -0.9690
            29  C1a C    -4.9103   -1.1000
            30  C1a C    -5.0862    0.1828
BOND        31
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   27  30 1
            30    7   8 1
            31   12  15 1
///
ENTRY       C05675                      Compound
NAME        Diacylglyceryl-2-aminoethylphosphonate
FORMULA     C7H12NO7PR2
REACTION    R04920 R04923
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.8.1
DBLINKS     PubChem: 7982
ATOM        18
            1   C1c C    -0.9586    0.5103
            2   C1b C    -0.9586   -0.3621
            3   C1b C    -0.2034    0.9483
            4   O7a O    -1.7172    0.9483
            5   O2b O    -0.2034   -0.8000
            6   O7a O     0.5517    0.5103
            7   C7a C    -2.4724    0.5103
            8   P1b P     0.5448   -0.8000
            9   C7a C     1.3103    0.9483
            10  O6a O    -2.4724   -0.3621
            11  R   R    -3.2310    0.9483
            12  C1b C     1.2897   -0.8103
            13  O1c O     0.5448   -1.5483
            14  O1c O     0.5448   -0.0483
            15  O6a O     1.3103    1.8207
            16  R   R     2.0655    0.5103
            17  C1b C     1.6552   -1.4552
            18  N1a N     2.4035   -1.4690
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15    9  16 1
            16   12  17 1
            17   17  18 1
///
ENTRY       C05676                      Compound
NAME        Diacylglyceryl-N-trimethyl-2-aminoethylphosphonate;
            Diacylglyceryl-2-trimethylaminoethylphosphonate
FORMULA     C10H19NO7PR2
REACTION    R04922 R04923
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.8.2
DBLINKS     PubChem: 7983
ATOM        21
            1   P1b P     0.1172   -0.4897
            2   C1b C     0.8241   -0.4966
            3   O2b O    -0.5897   -0.4897
            4   O1c O     0.1172   -1.1931
            5   O1c O     0.1172    0.2241
            6   C1b C     1.1690   -1.1103
            7   C1b C    -1.3035   -0.0759
            8   N1d N     1.8724   -1.1207 #+
            9   C1c C    -1.3035    0.7483
            10  C1a C     2.6276   -1.8586
            11  C1a C     2.9172   -0.7759
            12  C1a C     1.5862   -2.1483
            13  O7a O    -2.0172    1.1621
            14  C1b C    -0.5897    1.1621
            15  C7a C    -2.7310    0.7483
            16  O7a O     0.1276    0.7483
            17  O6a O    -2.7310   -0.0759
            18  R   R    -3.4448    1.1621
            19  C7a C     0.8414    1.1621
            20  O6a O     0.8414    1.9862
            21  R   R     1.5552    0.7483
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   16  19 1
            19   19  20 2
            20   19  21 1
///
ENTRY       C05677                      Compound
NAME        Lipophosphonoglycan
REACTION    R04924
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
DBLINKS     PubChem: 7984
///
ENTRY       C05678                      Compound
NAME        1-Hydroxy-2-aminoethylphosphonate
FORMULA     C2H8NO4P
MASS        141.0191
REACTION    R04249 R04924
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
ENZYME      1.1.99.-
DBLINKS     PubChem: 7985
            3DMET: B05093
            NIKKAJI: J431.383F
ATOM        8
            1   P1b P     0.0828    0.5138
            2   C1c C     0.0828   -0.2345
            3   O1c O    -0.6690    0.5138
            4   O1c O     0.8310    0.5138
            5   O1c O     0.0828    1.2655
            6   C1b C    -0.5690   -0.6103
            7   O1a O     0.7276   -0.6069
            8   N1a N    -0.5690   -1.3586
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     6   8 1
///
ENTRY       C05679                      Compound
NAME        N-Monomethyl-2-aminoethylphosphonate;
            2-Methylaminoethylphosphonate
FORMULA     C3H10NO3P
MASS        139.0398
REACTION    R04250 R04925
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
DBLINKS     PubChem: 7986
            3DMET: B01884
            NIKKAJI: J431.381J
ATOM        8
            1   C1b C     0.1448   -0.0310
            2   P1b P     0.1448    0.7172
            3   C1b C    -0.5034   -0.4069
            4   O1c O    -0.6034    0.7172
            5   O1c O     0.8966    0.7172
            6   O1c O     0.1448    1.4690
            7   N1b N    -0.5034   -1.1586
            8   C1a C     0.2793   -2.0241
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
///
ENTRY       C05680                      Compound
NAME        N-Dimethyl-2-aminoethylphosphonate;
            2-Dimethylaminoethylphosphonate
FORMULA     C4H12NO3P
MASS        153.0555
REACTION    R02592 R04925
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
DBLINKS     PubChem: 7987
            3DMET: B00835
            NIKKAJI: J431.382H
ATOM        9
            1   P1b P     0.3000    0.9483
            2   C1b C     0.3000    0.1966
            3   O1c O    -0.4483    0.9483
            4   O1c O     1.0517    0.9483
            5   O1c O     0.3000    1.6965
            6   C1b C    -0.3483   -0.1793
            7   N1c N    -0.3483   -0.9276
            8   C1a C     0.4345   -1.7931
            9   C1a C    -1.2379   -1.8345
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
///
ENTRY       C05681                      Compound
NAME        Ceramide 2-aminoethylphosphonate;
            Ceramide ciliatine
FORMULA     C21H42N2O5PR
REMARK
REACTION    R04921
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
            ko00600  Sphingolipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.8.-
DBLINKS     PubChem: 7988
            LIPIDMAPS: LMSP04000000
ATOM        30
            1   C1c C     1.8517    0.0483
            2   C1b C     2.3931   -0.2655
            3   C1c C     1.3103   -0.2690
            4   N1b N     1.8483    0.6690
            5   O2b O     2.9345    0.0517
            6   C2b C     0.7759    0.0448
            7   O1a O     1.3069   -0.8931
            8   C5a C     2.3862    0.9828
            9   P1b P     3.6724    0.0552
            10  C2b C     0.2345   -0.2724
            11  O5a O     2.9000    0.7241
            12  R   R     2.3828    1.6103
            13  C1b C     4.4000    0.0552
            14  O1c O     3.6690   -0.6862
            15  O1c O     3.6690    0.8000
            16  C1b C    -0.3069    0.0345
            17  C1b C     4.7655   -0.5793
            18  C1b C    -0.8448   -0.2793
            19  N1a N     5.4966   -0.5793
            20  C1b C    -1.3828    0.0345
            21  C1b C    -1.9207   -0.2793
            22  C1b C    -2.4621    0.0310
            23  C1b C    -2.9966   -0.2828
            24  C1b C    -3.5379    0.0310
            25  C1b C    -4.0793   -0.2828
            26  C1b C    -4.6172    0.0241
            27  C1b C    -5.1552   -0.2897
            28  C1b C    -5.6931    0.0241
            29  C1b C    -6.2345   -0.2897
            30  C1a C    -6.7793    0.0241
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
///
ENTRY       C05682                      Compound
NAME        Phosphonoacetate;
            Phosphonoacetic acid;
            Fosfonet
FORMULA     C2H5O5P
MASS        139.9875
REMARK
REACTION    R00318 R04251
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
ENZYME      3.11.1.2
DBLINKS     CAS: 4408-78-0
            PubChem: 7989
            ChEBI: 15732
            PDB-CCD: PAE
            3DMET: B00836
            NIKKAJI: J138.397C
ATOM        8
            1   P1b P     0.3241    0.4690
            2   C1b C     0.3241   -0.2793
            3   O1c O    -0.4241    0.4690
            4   O1c O     1.0759    0.4690
            5   O1c O     0.3241    1.2207
            6   C6a C    -0.3241   -0.6552
            7   O6a O    -0.9724   -0.2828
            8   O6a O    -0.3241   -1.4103
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
///
ENTRY       C05683                      Compound
NAME        2-Aminoethylphosphocholate
FORMULA     C26H46NO7P
MASS        515.3012
REMARK
REACTION    R04252
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
DBLINKS     PubChem: 7990
            ChEBI: 1019
            3DMET: B05094
            NIKKAJI: J2.758.807G
ATOM        35
            1   C1y C    -1.3828   -1.0621
            2   C1y C    -0.6690   -0.6552
            3   C1y C    -2.1034   -0.6483
            4   C1y C    -1.3759   -1.8862
            5   C1z C    -0.6759    0.1690
            6   C1x C     0.1207   -0.9138
            7   C1z C    -2.8207   -1.0586
            8   C1x C    -2.1138    0.1759
            9   C1x C    -2.0862   -2.2931
            10  O1a O    -0.6517   -2.3000
            11  C1y C     0.0931    0.4241
            12  C1y C    -1.4000    0.5828
            13  C1a C    -0.7069    1.0552
            14  C1x C     0.5966   -0.2483
            15  C1y C    -2.8103   -1.8793
            16  C1x C    -3.5448   -0.6448
            17  C1a C    -2.8276   -0.2345
            18  C1c C     0.4483    1.2103
            19  O1a O    -1.4103    1.4034
            20  C1x C    -3.5241   -2.2862
            21  C1x C    -4.2586   -1.0517
            22  C1b C     1.1414    1.3828
            23  C1a C    -0.2690    1.9276
            24  C1y C    -4.2483   -1.8724
            25  C1b C     1.8655    0.9759
            26  O1a O    -5.0724   -2.3793
            27  C5a C     2.5724    1.3724
            28  N1b N     3.2793    0.9483
            29  O5a O     2.5862    2.2034
            30  C1b C     4.0000    1.3517
            31  C1b C     4.7103    0.9276
            32  P1b P     5.4310    1.3276
            33  O1c O     6.2552    1.3276
            34  O1c O     5.4241    0.5034
            35  O1c O     5.4241    2.1552
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 2
            35    8  12 1
            36    9  15 1
            37   11  14 1
            38   21  24 1
///
ENTRY       C05684                      Compound
NAME        Selenite
FORMULA     SeO3
MASS        127.9013
REACTION    R03596 R03597 R03600 R03602 R04927 R04940 R07229
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      1.8.1.-         1.8.7.1         1.8.99.1        1.8.99.2
            1.97.1.9
DBLINKS     PubChem: 7991
            ChEBI: 18212
            3DMET: B01885
            NIKKAJI: J2.758.808E
ATOM        4
            1   Z   Se    2.6375   -5.7167
            2   O0  O     2.6333   -4.8917
            3   O0  O     1.8125   -5.7167 #-
            4   O0  O     2.6333   -6.5417 #-
BOND        3
            1     1   3 1
            2     1   2 2
            3     1   4 1
///
ENTRY       C05686                      Compound
NAME        Adenylylselenate;
            Adenosine-5'-phosphoselenate
FORMULA     C10H14N5O10PSe
MASS        474.9644
REACTION    R04927 R04928 R04929
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      1.8.99.2        2.7.1.25        2.7.7.4
DBLINKS     PubChem: 7993
            3DMET: B01886
            NIKKAJI: J2.758.815H
ATOM        27
            1   N4y N     8.7674   -5.6449
            2   C8y C     9.3915   -6.0794
            3   C1y C     8.0087   -5.8898
            4   C8x C     9.0501   -4.8208
            5   C8y C    10.1191   -5.5449
            6   N5x N     9.4742   -6.9174
            7   O2x O     7.3363   -5.3863
            8   C1y C     7.7536   -6.6277
            9   N5x N     9.9053   -4.8242
            10  C8y C    10.8605   -5.8691
            11  C8x C    10.2536   -7.2656
            12  C1y C     6.6811   -5.8553
            13  C1y C     6.9363   -6.6277
            14  O1a O     8.2294   -7.3001
            15  N5x N    10.9570   -6.7449
            16  N1a N    11.5156   -5.3829
            17  C1b C     5.9018   -5.6036
            18  O1a O     6.6742   -7.4070
            19  O2b O     5.2915   -6.1553
            20  P1b P     4.4639   -6.1553
            21  O2b O     3.6398   -6.1553
            22  O1c O     4.4605   -6.9794
            23  O1c O     4.4605   -5.3311
            24  Z   Se    2.8156   -6.1518
            25  O1a O     1.9915   -6.1518
            26  O0  O     2.8122   -6.9760
            27  O0  O     2.8122   -5.3242
BOND        29
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   24  27 2
            27    5   9 1
            28   11  15 1
            29   12  13 1
///
ENTRY       C05688                      Compound
NAME        L-Selenocysteine
FORMULA     C3H7NO2Se
MASS        168.9642
REMARK
REACTION    R03598 R03599 R03601 R04930 R04931 R04932 R04933 R04934
            R04944 R04945 R04946
PATHWAY     ko00450  Selenoamino acid metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.9         2.5.1.47        2.5.1.48        4.4.1.1
            4.4.1.16
DBLINKS     CAS: 10236-58-5
            PubChem: 7995
            ChEBI: 9093
            PDB-CCD: CSE
            3DMET: B05095
            NIKKAJI: J401.997K
ATOM        7
            1   O6a O    28.9037  -25.3348
            2   C6a C    30.1158  -24.6350
            3   C1c C    31.3280  -25.3348
            4   C1b C    32.5401  -24.6350
            5   O6a O    30.1158  -23.2355
            6   N1a N    31.3280  -26.7343
            7   Z   Se   33.7543  -25.3360
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 1 #Down
            6     4   7 1
///
ENTRY       C05689                      Compound
NAME        Se-Methyl-L-selenocysteine
FORMULA     C4H9NO2Se
MASS        182.9799
REACTION    R04931 R04935
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      2.1.1.9         2.3.2.2
DBLINKS     PubChem: 7996
            ChEBI: 9068
            3DMET: B05096
            NIKKAJI: J362.852C
ATOM        8
            1   O6a O    24.5000  -22.7500
            2   C6a C    25.7124  -22.0500
            3   C1c C    26.9249  -22.7500
            4   C1b C    28.1373  -22.0500
            5   Z   Se   29.3497  -22.7500
            6   O6a O    25.7124  -20.6502
            7   N1a N    26.9249  -24.1498
            8   C1a C    31.2473  -21.5685
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     3   7 1 #Down
            7     5   8 1
///
ENTRY       C05690                      Compound
NAME        Se-Methylselenomethionine
FORMULA     C6H14NO2Se
MASS        212.019
REACTION    R04772
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      2.1.1.12
DBLINKS     PubChem: 7997
            3DMET: B05097
            NIKKAJI: J1.656.498B
ATOM        10
            1   C1c C    30.0300  -25.3400
            2   C1b C    31.2900  -24.6400
            3   C6a C    28.8400  -24.6400
            4   N1a N    30.0300  -26.7400
            5   C1b C    32.4800  -25.3400
            6   O6a O    27.6500  -25.3400
            7   O6a O    28.8400  -23.2400
            8   Z   Se   33.6700  -24.6400 #+
            9   C1a C    34.9300  -25.3400
            10  C1a C    33.6700  -23.2400
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 1
///
ENTRY       C05691                      Compound
NAME        Se-Adenosylselenomethionine
FORMULA     C15H23N6O5Se
MASS        447.0895
REACTION    R04771 R04939
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      2.1.1.-         2.5.1.6
DBLINKS     PubChem: 7998
            PDB-CCD: EEM
            NIKKAJI: J2.758.818B
ATOM        27
            1   N4y N    34.9760  -24.1892
            2   C8y C    36.0353  -24.9265
            3   C1y C    33.6767  -24.6047
            4   C8x C    35.4500  -22.7904
            5   C8y C    37.2700  -24.0195
            6   N5x N    36.1699  -26.3488
            7   O2x O    32.5413  -23.7561
            8   C1y C    33.2496  -25.8571
            9   N5x N    36.8956  -22.7963
            10  C8y C    38.5283  -24.5755
            11  C8x C    37.4983  -26.9399
            12  C1y C    31.4353  -24.5461
            13  C1y C    31.8685  -25.8571
            14  O1a O    33.6592  -27.1914
            15  N5x N    38.6863  -26.0619
            16  N1a N    39.6343  -23.7502
            17  C1b C    30.1362  -24.1365
            18  O1a O    31.4178  -27.1856
            19  Z   Se   29.0242  -24.9733 #+
            20  C1b C    27.8069  -24.2710
            21  C1a C    28.9662  -26.3662
            22  C1b C    26.5955  -24.9675
            23  C1c C    25.3898  -24.2710
            24  C6a C    24.1784  -24.9675
            25  N1a N    25.3898  -22.8666
            26  O6a O    22.9670  -24.2710
            27  O6a O    24.1784  -26.3662
BOND        29
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   24  27 2
            27    5   9 1
            28   11  15 1
            29   12  13 1
///
ENTRY       C05692                      Compound
NAME        Se-Adenosyl-L-selenohomocysteine;
            Se-Adenosylselenohomocysteine
FORMULA     C14H20N6O5Se
MASS        432.066
REACTION    R04936 R04939
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      2.1.1.-         3.3.1.1
DBLINKS     PubChem: 7999
            3DMET: B05098
            NIKKAJI: J2.758.825E
ATOM        26
            1   N4y N    35.5205  -25.3864
            2   C8y C    36.8436  -24.9629
            3   C1y C    34.1915  -25.8275
            4   C8x C    34.7023  -24.2549
            5   C8y C    36.8493  -23.5642
            6   N5x N    38.0448  -25.6534
            7   O2x O    33.0599  -25.0034
            8   C1y C    33.7563  -27.1563
            9   N5x N    35.5262  -23.1349
            10  C8y C    38.0448  -22.8621
            11  C8x C    39.2461  -24.9629
            12  C1y C    31.9225  -25.8275
            13  C1y C    32.3636  -27.1563
            14  O1a O    34.5513  -28.4737
            15  N5x N    39.2461  -23.5642
            16  N1a N    38.0389  -21.4694
            17  C1b C    30.5994  -25.3864
            18  O1a O    31.5396  -28.2822
            19  Z   Se   29.3924  -26.0885
            20  C1b C    28.1854  -25.3864
            21  C1b C    26.9783  -26.0885
            22  C1c C    25.7713  -25.3864
            23  C6a C    24.5701  -26.0885
            24  N1a N    25.7713  -23.9937
            25  O6a O    23.3572  -25.3864
            26  O6a O    24.5701  -27.4872
BOND        28
            1     1   2 1 #Up
            2     3   1 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   23  26 2
            26    5   9 1
            27   11  15 2
            28   12  13 1
///
ENTRY       C05693                      Compound
NAME        R;
            Methyl group acceptor
REACTION    R04939 R05657 R09180
ENZYME      2.1.1.-
DBLINKS     PubChem: 8000
///
ENTRY       C05694                      Compound
NAME        CH3-R;
            Methyl-acceptor
REACTION    R04939 R05657 R09180
ENZYME      2.1.1.-
DBLINKS     PubChem: 8001
///
ENTRY       C05695                      Compound
NAME        gamma-Glutamyl-Se-methylselenocysteine;
            5-L-Glutamyl-Se-methylselenocysteine
FORMULA     C9H16N2O5Se
MASS        312.0224
REACTION    R04935
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      2.3.2.2
DBLINKS     PubChem: 8002
            3DMET: B05099
            NIKKAJI: J948.875H
ATOM        17
            1   C1c C    33.3291  -25.0369
            2   N1b N    32.1492  -25.7203
            3   C1b C    34.4975  -25.7145
            4   C6a C    33.3233  -23.6757
            5   C5a C    30.9691  -25.0426
            6   Z   Se   35.6775  -25.0310
            7   O6a O    34.5325  -22.9456
            8   O6a O    32.1433  -22.9981
            9   C1b C    29.7892  -25.7262
            10  O5a O    30.9691  -23.6817
            11  C1a C    37.4942  -25.6911
            12  C1b C    28.6209  -25.0486
            13  C1c C    27.4410  -25.7379
            14  C6a C    26.2609  -25.0603
            15  N1a N    27.4410  -27.0989
            16  O6a O    26.2609  -23.6933
            17  O6a O    25.0810  -25.7436
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1 #Down
            15   14  16 1
            16   14  17 2
///
ENTRY       C05696                      Compound
NAME        3'-Phosphoadenylylselenate;
            3'-Phosphoadenosine-5'-phosphoselanate
FORMULA     C10H15N5O13P2Se
MASS        554.9307
REACTION    R04928 R04940
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      2.7.1.25
DBLINKS     PubChem: 8003
            NIKKAJI: J2.758.828J
ATOM        31
            1   N4y N    27.3517  -14.3966
            2   C1y C    26.4844  -16.6846
            3   C8y C    26.0507  -13.9691
            4   C8x C    28.1501  -13.2841
            5   C1y C    26.0695  -17.9669
            6   O2x O    25.3529  -15.8674
            7   C8y C    26.0569  -12.6053
            8   N5x N    24.8500  -14.6543
            9   N5x N    27.3580  -12.1966
            10  C1y C    24.6803  -17.9669
            11  O1a O    26.8803  -19.0669
            12  C1y C    24.2467  -16.6656
            13  C8y C    24.8690  -11.9013
            14  C8x C    23.6934  -13.9064
            15  O2b O    23.8947  -19.0795
            16  C1b C    22.9455  -16.2635
            17  N5x N    23.6685  -12.5863
            18  N1a N    24.8752  -10.5373
            19  P1b P    23.8947  -20.4435
            20  O2b O    21.5753  -16.2635
            21  O1c O    23.8947  -21.8137
            22  O1c O    25.2587  -20.4435
            23  O1c O    22.5245  -20.4435
            24  P1b P    20.2113  -16.2635
            25  O2b O    18.8411  -16.2635
            26  O1c O    20.2113  -17.6273
            27  O1c O    20.2113  -14.8931
            28  Z   Se   16.9171  -16.2635
            29  O1a O    16.9171  -17.6273
            30  O0  O    15.5469  -16.2635
            31  O0  O    16.9171  -14.8931
BOND        33
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 2
            30   28  31 2
            31    7   9 1
            32   10  12 1
            33   14  17 1
///
ENTRY       C05697                      Compound
NAME        Selenate;
            Selenic acid
FORMULA     H2SeO4
MASS        145.9118
REACTION    R03603 R04929 R07229
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      1.97.1.9        2.7.7.4
DBLINKS     CAS: 7783-08-6
            PubChem: 8004
            ChEBI: 18170
            PDB-CCD: SE4
            3DMET: B01887
            NIKKAJI: J43.592I
ATOM        5
            1   Z   Se   28.8400  -16.9400
            2   O1a O    30.5944  -16.9400
            3   O1a O    27.4415  -16.9342
            4   O0  O    28.8342  -15.5415
            5   O0  O    28.8342  -18.3385
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
///
ENTRY       C05698                      Compound
NAME        Selenohomocysteine
FORMULA     C4H9NO2Se
MASS        182.9799
REACTION    R04774 R04936 R04941 R04942 R04943
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      3.3.1.1         4.2.1.22        4.4.1.8
DBLINKS     PubChem: 8005
            3DMET: B05100
            NIKKAJI: J1.427.504E
ATOM        8
            1   C1c C    30.7300  -25.3400
            2   C1b C    31.9200  -24.6400
            3   C6a C    29.4700  -24.6400
            4   N1a N    30.7300  -26.7400
            5   C1b C    33.1100  -25.3400
            6   O6a O    28.2800  -25.3400
            7   O6a O    29.4700  -23.2400
            8   Z   Se   34.3700  -24.6400
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
///
ENTRY       C05699                      Compound
NAME        L-Selenocystathionine
FORMULA     C7H14N2O4Se
MASS        270.0119
REACTION    R04930 R04941 R04942 R04944 R04945 R04946
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      2.5.1.48        4.2.1.22        4.4.1.1         4.4.1.8
DBLINKS     PubChem: 8006
            3DMET: B05101
            NIKKAJI: J2.765.550E
ATOM        14
            1   C1c C    28.2717  -25.3328
            2   C1b C    29.4611  -24.6331
            3   C6a C    27.0122  -24.6331
            4   N1a N    28.2717  -26.7322
            5   C1b C    30.6506  -25.3328
            6   O6a O    25.8227  -25.3328
            7   O6a O    27.0122  -23.2338
            8   Z   Se   31.9101  -24.6331
            9   C1b C    33.0996  -25.3328
            10  C1c C    34.2891  -24.6331
            11  C6a C    35.5485  -25.3328
            12  N1a N    34.2891  -23.2338
            13  O6a O    36.7380  -24.6331
            14  O6a O    35.5485  -26.7322
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
///
ENTRY       C05702                      Compound
NAME        O-Phosphorylhomoserine
FORMULA     C4H10NO6P
MASS        199.0246
REACTION    R04944
ENZYME      2.5.1.48
DBLINKS     PubChem: 8009
            NIKKAJI: J2.374.317E
ATOM        12
            1   P1b P    24.5632  -17.1638
            2   O2b O    23.1595  -17.1702
            3   O1c O    25.9733  -17.1638
            4   O1c O    24.5632  -15.6898
            5   O1c O    24.5697  -18.5739
            6   C1b C    23.1595  -15.7667
            7   C1b C    21.9370  -15.0616
            8   C1c C    20.7209  -15.7667
            9   C6a C    19.5047  -15.0616
            10  N1a N    20.7209  -17.1702
            11  O6a O    18.2886  -15.7731
            12  O6a O    19.5047  -13.7984
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
///
ENTRY       C05703                      Compound
NAME        Methaneselenol
FORMULA     CH4Se
MASS        95.9478
REACTION    R04770
PATHWAY     ko00450  Selenoamino acid metabolism
ENZYME      4.4.1.11
DBLINKS     PubChem: 8010
            3DMET: B01888
            NIKKAJI: J151.317F
ATOM        2
            1   C1a C    -0.3724   -0.1793
            2   Z   Se    0.3724    0.1793
BOND        1
            1     1   2 1
///
ENTRY       C05704                      Compound
NAME        Selenocystine
FORMULA     C6H12N2O4Se2
MASS        335.9128
REACTION    R04932
PATHWAY     ko00450  Selenoamino acid metabolism
DBLINKS     PubChem: 8011
            ChEBI: 28553
            3DMET: B05102
            NIKKAJI: J14.789C
ATOM        14
            1   C1c C    34.5179  -24.6157
            2   C1b C    33.3424  -25.2940
            3   C6a C    35.6990  -25.2940
            4   N1a N    34.5179  -23.2591
            5   Z   Se   32.1670  -24.6157
            6   O6a O    36.8743  -24.6157
            7   O6a O    35.6990  -26.6507
            8   Z   Se   30.4130  -25.3643
            9   C1b C    29.2376  -24.6860
            10  C1c C    28.0621  -25.3643
            11  C6a C    26.8810  -24.6860
            12  N1a N    28.0621  -26.7209
            13  O6a O    25.7057  -25.3643
            14  O6a O    26.8810  -23.3293
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
///
ENTRY       C05705                      Compound
NAME        Selenocysteine seleninic acid;
            Selenocysteine seleninate;
            3-Seleninoalanine
FORMULA     C3H7NO4Se
MASS        200.954
REACTION    R04933
PATHWAY     ko00450  Selenoamino acid metabolism
DBLINKS     PubChem: 8012
            PDB-CCD: SEC
            3DMET: B05103
            NIKKAJI: J2.758.831J
ATOM        9
            1   C1c C    30.6600  -25.3400
            2   C1b C    31.9200  -24.6400
            3   C6a C    29.4700  -24.6400
            4   N1a N    30.6600  -26.8800
            5   Z   Se   33.1100  -25.3400
            6   O6a O    28.2800  -25.3400
            7   O6a O    29.4700  -23.2400
            8   O1a O    34.7900  -24.1500
            9   O0  O    33.1100  -26.8800
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C05706                      Compound
NAME        Se-Propenylselenocysteine Se-oxide
FORMULA     C6H11NO3Se
MASS        224.9904
REACTION    R04934
PATHWAY     ko00450  Selenoamino acid metabolism
DBLINKS     PubChem: 8013
            3DMET: B05104
            NIKKAJI: J2.758.834D
ATOM        11
            1   O6a O    25.9000  -18.2700
            2   C6a C    27.1124  -17.5700
            3   C1c C    28.3249  -18.2700
            4   C1b C    29.5373  -17.5700
            5   Z   Se   30.6097  -18.3400
            6   C2b C    31.9622  -17.5700
            7   C2b C    33.1746  -18.2700
            8   O6a O    27.1124  -16.1702
            9   N1a N    28.3249  -19.6698
            10  O0  O    30.6097  -19.7399
            11  C1a C    34.3911  -17.5677
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     2   8 2
            8     3   9 1 #Down
            9     5  10 2
            10    7  11 1
///
ENTRY       C05707                      Compound
NAME        Selenohomocystine
FORMULA     C8H16N2O4Se2
MASS        363.9441
REACTION    R04943
PATHWAY     ko00450  Selenoamino acid metabolism
DBLINKS     PubChem: 8014
            KNApSAcK: C00015218
            3DMET: B05105
            NIKKAJI: J1.367.527I
ATOM        16
            1   Z   Se   23.7300  -40.8100
            2   C1b C    22.5400  -41.5100
            3   C1b C    21.2800  -40.8100
            4   C1c C    20.0900  -41.5100
            5   C6a C    18.9000  -40.8100
            6   O6a O    17.6400  -41.5100
            7   N1a N    20.0900  -42.9100
            8   O6a O    18.9000  -39.4100
            9   Z   Se   25.5500  -41.5100
            10  C1b C    26.7400  -40.8100
            11  C1b C    28.0000  -41.5100
            12  C1c C    29.1900  -40.8100
            13  C6a C    30.3800  -41.5100
            14  N1a N    29.1900  -39.4100
            15  O6a O    31.5700  -40.8100
            16  O6a O    30.3800  -42.9100
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     4   7 1 #Down
            7     5   8 2
            8     1   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1 #Down
            14   13  15 1
            15   13  16 2
///
ENTRY       C05708                      Compound
NAME        Selenomethionine Se-oxide
FORMULA     C5H11NO3Se
MASS        212.9904
REACTION    R04775
PATHWAY     ko00450  Selenoamino acid metabolism
DBLINKS     PubChem: 8015
            PDB-CCD: MSO
            3DMET: B05106
            NIKKAJI: J2.377.670G
ATOM        10
            1   C1c C    29.9600  -25.6900
            2   C1b C    31.2200  -24.9200
            3   C6a C    28.7700  -24.9900
            4   N1a N    29.9600  -27.1600
            5   C1b C    32.5500  -25.6900
            6   O6a O    27.5100  -25.6900
            7   O6a O    28.7700  -23.5900
            8   Z   Se   33.8100  -24.9200
            9   C1a C    35.4200  -25.9700
            10  O0  O    33.8100  -23.4500
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C05710                      Compound
NAME        N-Hydroxy-amino acid;
            N-Hydroxy-L-amino acid
FORMULA     C2H4NO3R
REACTION    R01260 R04947
PATHWAY     ko00460  Cyanoamino acid metabolism
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-
DBLINKS     PubChem: 8017
ATOM        7
            1   C1c C    26.5271  -20.6298
            2   C6a C    26.5271  -22.0317
            3   R   R    25.3171  -19.9257
            4   N1b N    27.7429  -19.9257
            5   O6a O    25.3171  -22.7241
            6   O6a O    27.7429  -22.7241
            7   O1b O    28.9529  -20.6298
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     4   7 1
///
ENTRY       C05711                      Compound
NAME        gamma-Glutamyl-beta-cyanoalanine
FORMULA     C9H13N3O5
MASS        243.0855
REACTION    R03970
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      2.3.2.2
DBLINKS     PubChem: 8018
            3DMET: B05107
            NIKKAJI: J640.876A
ATOM        17
            1   C1c C    -0.3414   -2.0690
            2   N1b N    -1.1793   -1.0690
            3   C1b C     0.9172   -1.7276
            4   C6a C    -0.3448   -3.3690
            5   C5a C    -0.2655   -0.1414
            6   C3b C     2.1759   -2.0586
            7   O6a O    -1.4724   -4.0138
            8   O6a O     0.7793   -4.0207
            9   C1b C    -1.2655    0.8586
            10  O5a O     1.1517   -0.1414
            11  N3a N     3.4759   -2.0586
            12  C1b C    -0.2621    1.8586
            13  C1c C    -1.2621    2.8586
            14  C6a C    -0.1724    3.7724
            15  N1a N    -2.6793    2.8586
            16  O6a O     1.1621    3.2897
            17  O6a O    -0.4241    5.1724
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 3
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
///
ENTRY       C05712                      Compound
NAME        Cyanohydrin
FORMULA     C2HNOR2
REACTION    R01409 R02811 R02829 R04948 R04949
PATHWAY     ko00460  Cyanoamino acid metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-       2.4.1.63        2.4.1.85        2.4.1.178
            3.2.1.21        4.1.2.10        4.1.2.11        4.1.2.37
DBLINKS     PubChem: 8019
ATOM        6
            1   C1d C    -0.2483    0.0034
            2   C3b C     0.5517   -0.2103
            3   O1a O    -0.2483   -0.8276
            4   R   R    -0.2483    0.8276
            5   R   R    -1.0724    0.0034
            6   N3a N     1.2690    0.2069
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 3
///
ENTRY       C05713                      Compound
NAME        Cyanoglycoside;
            Cyanoglucoside
FORMULA     C8H11NO6R2
REACTION    R04948 R04949
PATHWAY     ko00460  Cyanoamino acid metabolism
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.63        2.4.1.85        2.4.1.178       3.2.1.21
DBLINKS     PubChem: 8020
ATOM        17
            1   C1y C    21.0390  -16.4856
            2   O2x O    22.2373  -15.7901
            3   C1y C    21.0390  -17.8651
            4   O2a O    19.9518  -15.1880
            5   C1y C    23.4299  -16.4856
            6   C1y C    22.2373  -18.5607
            7   O1a O    20.0570  -18.8414
            8   C1d C    19.9518  -13.8085
            9   C1y C    23.4299  -17.8651
            10  C1b C    24.4002  -15.5036
            11  O1a O    22.2607  -19.9461
            12  C3b C    21.2845  -14.1592
            13  R   R    19.9518  -12.4290
            14  R   R    18.5665  -13.8085
            15  O1a O    24.4002  -18.8414
            16  O1a O    25.7387  -15.8544
            17  N3a N    22.4828  -13.4695
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Down
            11    8  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   12  17 3
            17    6   9 1
///
ENTRY       C05714                      Compound
NAME        alpha-Aminopropiononitrile
FORMULA     C3H6N2
MASS        70.0531
REACTION    R01410 R03542
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      3.5.5.1
DBLINKS     PubChem: 8021
            ChEBI: 27959
            3DMET: B05108
            NIKKAJI: J27.747I
ATOM        5
            1   C1c C    30.4557  -21.0700
            2   C3b C    31.6664  -20.3676
            3   C1a C    29.2452  -20.3709
            4   N1a N    30.4524  -22.4715
            5   N3a N    32.8804  -21.0666
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 3
///
ENTRY       C05715                      Compound
NAME        gamma-Amino-gamma-cyanobutanoate;
            4-Amino-4-cyanobutanoic acid
FORMULA     C5H8N2O2
MASS        128.0586
REMARK
REACTION    R01650 R01887
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      3.5.5.1
DBLINKS     PubChem: 8022
            ChEBI: 28474
            LIPIDMAPS: LMFA01100037
            3DMET: B05109
            NIKKAJI: J2.361.768D
ATOM        9
            1   C1c C    29.8842  -21.7414
            2   C1b C    31.0970  -21.0417
            3   C3b C    28.6714  -21.0417
            4   N1a N    29.8842  -23.1408
            5   C1b C    32.3099  -21.7414
            6   N3a N    27.4585  -21.7414
            7   C6a C    33.5227  -21.0417
            8   O6a O    33.5227  -19.6423
            9   O6a O    34.7354  -21.7414
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 3
            6     5   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C05717                      Compound
NAME        alpha-Amino-gamma-cyanobutanoate;
            2-Amino-4-cyanobutanoic acid
FORMULA     C5H8N2O2
MASS        128.0586
REMARK
DBLINKS     PubChem: 8023
            LIPIDMAPS: LMFA01100038
            3DMET: B05110
            NIKKAJI: J1.940.373D
ATOM        9
            1   C1c C    32.2604  -21.7533
            2   C6a C    33.4651  -21.0514
            3   C1b C    31.0555  -21.0572
            4   N1a N    32.2545  -23.1510
            5   O6a O    34.6874  -21.7473
            6   O6a O    33.4594  -19.6477
            7   C1b C    29.8391  -21.7650
            8   C3b C    28.6342  -21.0631
            9   N3a N    27.4177  -21.7650
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 3
///
ENTRY       C05718                      Compound
NAME        2-Oxoacid oxime
FORMULA     C2H2NO3R
REACTION    R04009 R04947
PATHWAY     ko00460  Cyanoamino acid metabolism
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-
DBLINKS     PubChem: 8024
ATOM        7
            1   C2c C    35.2743  -25.5035
            2   C6a C    36.4888  -24.7971
            3   R   R    34.0599  -24.8029
            4   N2b N    35.2743  -26.9047
            5   O6a O    37.7031  -25.4977
            6   O6a O    36.4888  -23.4016
            7   O1b O    34.0657  -27.6054
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     4   7 1
///
ENTRY       C05720                      Compound
NAME        Reduced 2,6-Dichlorophenolindophenol
DBLINKS     PubChem: 8025
///
ENTRY       C05721                      Compound
NAME        Reduced methylene blue
DBLINKS     PubChem: 8026
///
ENTRY       C05723                      Compound
NAME        Poly-gamma-D-glutamate
FORMULA     (C5H7NO3)n
REACTION    R00263
PATHWAY     ko00471  D-Glutamine and D-glutamate metabolism
DBLINKS     PubChem: 8028
ATOM        11
            1   C1c C    32.0600  -21.0000
            2   N1a N    30.8700  -21.7000
            3   C1b C    33.2500  -21.7000
            4   C6a C    32.0600  -19.6000
            5   C1b C    34.5100  -21.0000
            6   C4a C    35.7000  -21.7000
            7   Z   *    37.5200  -20.9300
            8   O4a O    35.7000  -23.1000
            9   O6a O    33.2500  -18.9000
            10  O6a O    30.8700  -18.9000
            11  Z   *    28.8177  -21.2677
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     4   9 2
            9     4  10 1
            10    2  11 1
BRACKET     1    30.1000  -22.5400   30.1000  -20.3700
            1    36.4000  -20.3700   36.4000  -22.5400
            1  n
  ORIGINAL  1    1   2   3   4   5   6   8   9  10
  REPEAT    1
///
ENTRY       C05726                      Compound
NAME        S-Substituted L-cysteine;
            R-S-Cysteine
FORMULA     C3H6NO2SR
COMMENT     R=alkyl group [CPD:C02749]
            R=aromatic group [CPD:C02882]
REACTION    R04950 R04951
PATHWAY     ko00480  Glutathione metabolism
ENZYME      2.3.1.80        3.4.11.1        3.4.11.2        3.4.11.23
            3.4.13.3
DBLINKS     PubChem: 8029
            ChEBI: 47910
ATOM        8
            1   N1a N    34.1932  -16.8835
            2   C1c C    35.3844  -16.1828
            3   C6a C    36.6456  -16.8835
            4   O6a O    37.8367  -16.1828
            5   C1b C    35.3844  -14.7815
            6   S2a S    36.5755  -14.0808
            7   O6a O    36.6456  -18.2848
            8   R   R    36.5755  -12.6799
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1 #Up
            5     5   6 1
            6     3   7 2
            7     6   8 1
///
ENTRY       C05727                      Compound
NAME        S-Substituted N-acetyl-L-cysteine;
            Mercapturic acid
FORMULA     C5H8NO3SR
REACTION    R04950
PATHWAY     ko00480  Glutathione metabolism
ENZYME      2.3.1.80
DBLINKS     PubChem: 8030
            ChEBI: 47911
ATOM        11
            1   N1b N    38.7007  -18.3671
            2   C1c C    39.8929  -17.6658
            3   C6a C    41.1551  -18.3671
            4   O6a O    42.3471  -17.6658
            5   C1b C    39.8929  -16.2634
            6   S2a S    41.0849  -15.5621
            7   O6a O    41.1551  -19.7695
            8   R   R    41.0849  -14.1601
            9   C5a C    37.4782  -17.6746
            10  C1a C    36.2664  -18.3878
            11  O5a O    37.4671  -16.2401
BOND        10
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 1 #Up
            5     5   6 1
            6     3   7 2
            7     6   8 1
            8     1   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       C05729                      Compound
NAME        R-S-Cysteinylglycine
FORMULA     C5H9N2O3SR
REACTION    R03916 R04951
PATHWAY     ko00480  Glutathione metabolism
ENZYME      2.3.2.2         3.4.11.1        3.4.11.2        3.4.11.23
            3.4.13.3
DBLINKS     PubChem: 8031
ATOM        12
            1   N1a N    36.6205  -12.8855
            2   C1c C    37.8109  -12.1852
            3   C5a C    39.0713  -12.8855
            4   N1b N    40.2617  -12.1852
            5   C1b C    41.4521  -12.8855
            6   C6a C    42.7125  -12.1852
            7   O6a O    43.9028  -12.8855
            8   C1b C    37.8109  -10.7848
            9   S2a S    39.0013  -10.0845
            10  O5a O    39.0713  -14.2859
            11  O6a O    42.7125  -10.7848
            12  R   R    39.0013   -8.6845
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 1 #Up
            8     8   9 1
            9     3  10 2
            10    6  11 2
            11    9  12 1
///
ENTRY       C05730                      Compound
NAME        Glutathionylspermidine;
            N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine
FORMULA     C17H34N6O5S
MASS        434.2311
REACTION    R01917 R01918 R03822 R08350
PATHWAY     ko00480  Glutathione metabolism
            ko01100  Metabolic pathways
ENZYME      3.5.1.78        3.5.1.-         6.3.1.8         6.3.1.9
DBLINKS     CAS: 33932-35-3
            PubChem: 8032
            ChEBI: 16613
            PDB-CCD: TS5
            3DMET: B01889
ATOM        29
            1   C1c C    19.6087  -16.8902
            2   N1b N    18.4175  -17.6246
            3   C5a C    20.8425  -17.5462
            4   C1b C    19.5659  -15.4851
            5   C5a C    17.1836  -16.9613
            6   N1b N    22.0337  -16.8116
            7   O5a O    20.8853  -18.9442
            8   S1a S    20.7498  -14.7504
            9   C1b C    15.9926  -17.7032
            10  O5a O    17.1410  -15.5635
            11  C1b C    23.2674  -17.4678
            12  C1b C    14.7586  -17.0399
            13  C5a C    24.4514  -16.7332
            14  C1c C    13.5747  -17.7816
            15  N1b N    25.6854  -17.3892
            16  O5a O    24.4086  -15.3352
            17  C6a C    12.3337  -17.1183
            18  N1a N    13.6175  -19.1796
            19  C1b C    26.8765  -16.6548
            20  O6a O    11.1783  -17.9171
            21  O6a O    12.2852  -15.7203
            22  C1b C    28.1103  -17.3181
            23  C1b C    29.3015  -16.5762
            24  N1b N    30.5353  -17.2395
            25  C1b C    31.7264  -16.4978
            26  C1b C    32.9602  -17.1611
            27  C1b C    34.1441  -16.4194
            28  C1b C    35.3781  -17.0827
            29  N1a N    36.5693  -16.3408
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 1 #Down
            18   15  19 1
            19   17  20 1
            20   17  21 2
            21   19  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
///
ENTRY       C05731                      Compound
NAME        3-Ketosucrose;
            3-Dehydro-alpha-D-glucosyl-beta-D-fructofuranoside
FORMULA     C12H20O11
MASS        340.1006
REMARK      Same as: G10585
REACTION    R00807 R00808
PATHWAY     ko00500  Starch and sucrose metabolism
ENZYME      1.1.99.13
DBLINKS     CAS: 1883-12-1
            PubChem: 8033
            ChEBI: 17429
            3DMET: B01890
ATOM        23
            1   C1z C     5.1609  -10.8578
            2   O2a O     4.5471  -11.4060
            3   O2x O     5.8505  -10.3612
            4   C1y C     5.4126  -11.6267
            5   C1b C     4.5816  -10.2681
            6   C1y C     3.8333  -11.8198
            7   C1y C     6.5161  -10.8440
            8   C1y C     6.2505  -11.6267
            9   O1a O     4.9264  -12.2991
            10  O1a O     3.8264  -10.6129
            11  O2x O     3.1092  -11.4060
            12  C1y C     3.8333  -12.6474
            13  C1b C     7.3057  -10.5957
            14  O1a O     6.7299  -12.3026
            15  C1y C     2.3988  -11.8233
            16  C5x C     3.1092  -13.0612
            17  O1a O     4.5436  -13.0612
            18  O1a O     7.8023  -11.2612
            19  C1y C     2.3988  -12.6474
            20  C1b C     1.6816  -11.4060
            21  O5x O     3.1092  -13.8888
            22  O1a O     1.6816  -13.0612
            23  O1a O     1.0505  -11.9440
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 2
            21   19  22 1 #Down
            22   20  23 1
            23    7   8 1
            24   16  19 1
///
ENTRY       C05734                      Compound
NAME        Glycogen amylose chain(n);
            Glycogen amylose chain(n+3);
            Glycogen amylose chain
DBLINKS     PubChem: 8034
///
ENTRY       C05735                      Compound
NAME        Glycogen amylopectin chain(n)
DBLINKS     PubChem: 8035
///
ENTRY       C05737                      Compound
NAME        Maltose 6-phosphate
PATHWAY     ko02060  Phosphotransferase system (PTS)
DBLINKS     PubChem: 8036
///
ENTRY       C05742                      Compound
NAME        Glycogen amylose chain(n)-1,6-amylose chain(4)
DBLINKS     PubChem: 8037
///
ENTRY       C05743                      Compound
NAME        Glycogen amylose chain-1,6-alpha-D-glucose
DBLINKS     PubChem: 8038
///
ENTRY       C05744                      Compound
NAME        Acetoacetyl-[acp];
            Acetoacetyl-[acyl-carrier protein]
FORMULA     C4H5O2SR
REACTION    R04355 R04533
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.100       2.3.1.41        2.3.1.85        2.3.1.86
            2.3.1.179       2.3.1.180
DBLINKS     PubChem: 8039
ATOM        8
            1   C5a C    25.0249  -23.5200
            2   C1b C    23.8116  -24.2199
            3   S2a S    26.2381  -24.2140
            4   O5a O    25.0190  -22.1144
            5   C5a C    22.6043  -23.5258
            6   R   R    27.6322  -24.2140
            7   C1a C    21.3911  -24.2316
            8   O5a O    22.5926  -22.1201
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
///
ENTRY       C05745                      Compound
NAME        Butyryl-[acp];
            Butyryl-[acyl-carrier protein]
FORMULA     C4H7OSR
REMARK
REACTION    R04429 R04430 R04952 R08939
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.9         1.3.1.10        2.3.1.41        2.3.1.85
            2.3.1.86        2.3.1.179       2.3.1.180       2.3.1.184
DBLINKS     PubChem: 8040
            LIPIDMAPS: LMFA07060004
ATOM        7
            1   C5a C    25.0658  -23.5258
            2   C1b C    23.8526  -24.2317
            3   S2a S    26.2790  -24.2258
            4   O5a O    25.0601  -22.1259
            5   C1b C    22.6392  -23.5375
            6   R   R    27.6732  -24.2201
            7   C1a C    21.4260  -24.2432
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
///
ENTRY       C05746                      Compound
NAME        3-Oxohexanoyl-[acp];
            3-Oxohexanoyl-[acyl-carrier protein]
FORMULA     C6H9O2SR
REMARK
REACTION    R04952 R04953
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.100       2.3.1.41        2.3.1.85        2.3.1.86
            2.3.1.179       2.3.1.180
DBLINKS     PubChem: 8041
            LIPIDMAPS: LMFA07060005
ATOM        10
            1   C1b C    25.0369  -24.2202
            2   C5a C    23.8172  -23.5259
            3   C5a C    26.2449  -23.5142
            4   C1b C    22.6150  -24.2262
            5   O5a O    23.8113  -22.1193
            6   S2a S    27.4645  -24.2145
            7   O5a O    26.2390  -22.1136
            8   C1b C    21.4070  -23.5259
            9   R   R    28.8593  -24.2145
            10  C1a C    20.1932  -24.2262
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8  10 1
///
ENTRY       C05747                      Compound
NAME        (R)-3-Hydroxyhexanoyl-[acp];
            (R)-3-Hydroxyhexanoyl-[acyl-carrier protein];
            D-3-Hydroxyhexanoyl-[acp];
            D-3-Hydroxyhexanoyl-[acyl-carrier protein]
FORMULA     C6H11O2SR
REMARK
REACTION    R04953 R04954
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.100       2.3.1.85        2.3.1.86        4.2.1.58
DBLINKS     PubChem: 8042
            LIPIDMAPS: LMFA07060006
ATOM        10
            1   C1b C    34.0725  -21.3499
            2   C1c C    32.8533  -20.6559
            3   C5a C    35.2742  -20.6442
            4   C1b C    31.6459  -21.3559
            5   O1a O    32.8417  -19.2500
            6   S2a S    36.4931  -21.3442
            7   O5a O    35.2682  -19.2443
            8   C1b C    30.4327  -20.6559
            9   R   R    37.8931  -21.3442
            10  C1a C    29.2252  -21.3559
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8  10 1
///
ENTRY       C05748                      Compound
NAME        trans-Hex-2-enoyl-[acp];
            trans-Hex-2-enoyl-[acyl-carrier protein];
            (2E)-Hexenoyl-[acp]
FORMULA     C6H9OSR
REMARK
REACTION    R04954 R04955 R04956
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.9         1.3.1.10        2.3.1.85        2.3.1.86
            4.2.1.58
DBLINKS     PubChem: 8043
            LIPIDMAPS: LMFA07060007
ATOM        9
            1   C5a C    26.2268  -23.4908
            2   C2b C    25.0308  -24.1968
            3   S2a S    27.4461  -24.1909
            4   O5a O    26.2210  -22.0906
            5   C2b C    23.8115  -23.5024
            6   R   R    28.8463  -24.1851
            7   C1b C    22.5981  -24.2085
            8   C1b C    21.3904  -23.5024
            9   C1a C    20.1828  -24.2085
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C05749                      Compound
NAME        Hexanoyl-[acp];
            Hexanoyl-[acyl-carrier protein]
FORMULA     C6H11OSR
REMARK
REACTION    R04955 R04956 R04957
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.9         1.3.1.10        2.3.1.41        2.3.1.85
            2.3.1.86        2.3.1.179       2.3.1.180
DBLINKS     PubChem: 8044
            LIPIDMAPS: LMFA07060039
ATOM        9
            1   C5a C    26.2341  -23.4906
            2   C1b C    25.0254  -24.1972
            3   S2a S    27.4545  -24.1913
            4   O5a O    26.2224  -22.0892
            5   C1b C    23.8050  -23.5022
            6   R   R    28.8500  -24.1913
            7   C1b C    22.5963  -24.2029
            8   C1b C    21.3935  -23.5022
            9   C1a C    20.1789  -24.2029
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C05750                      Compound
NAME        3-Oxooctanoyl-[acp];
            3-Oxooctanoyl-[acyl-carrier protein]
FORMULA     C8H13O2SR
REMARK
REACTION    R04536 R04957
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.100       2.3.1.41        2.3.1.85        2.3.1.86
            2.3.1.179       2.3.1.180
DBLINKS     PubChem: 8045
            LIPIDMAPS: LMFA07060008
ATOM        12
            1   C1b C    26.2094  -24.2434
            2   C5a C    24.9959  -23.5433
            3   C5a C    27.4231  -23.5375
            4   C1b C    23.7823  -24.2493
            5   O5a O    24.9900  -22.1430
            6   S2a S    28.6366  -24.2317
            7   O5a O    27.4114  -22.1315
            8   C1b C    22.5805  -23.5433
            9   R   R    30.0310  -24.2317
            10  C1b C    21.3668  -24.2493
            11  C1b C    20.1533  -23.5549
            12  C1a C    18.9456  -24.2551
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
///
ENTRY       C05751                      Compound
NAME        trans-Oct-2-enoyl-[acp];
            trans-Oct-2-enoyl-[acyl-carrier protein];
            2-Octenoyl-[acyl-carrier protein];
            (2E)-Octenoyl-[acp]
FORMULA     C8H13OSR
REMARK
REACTION    R04537 R04958 R04959
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.9         1.3.1.10        2.3.1.85        2.3.1.86
            4.2.1.58        4.2.1.59        4.2.1.61
DBLINKS     PubChem: 8046
            LIPIDMAPS: LMFA07060009
ATOM        11
            1   C2b C    25.0196  -23.5431
            2   C2b C    26.2343  -24.2439
            3   C1b C    23.8106  -24.2497
            4   C5a C    27.4490  -23.5371
            5   C1b C    22.6017  -23.5431
            6   S2a S    28.6639  -24.2380
            7   O5a O    27.4433  -22.1354
            8   C1b C    21.3868  -24.2497
            9   R   R    30.0597  -24.2380
            10  C1b C    20.1721  -23.5605
            11  C1a C    18.9689  -24.2556
BOND        10
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
///
ENTRY       C05752                      Compound
NAME        Octanoyl-[acp];
            Octanoyl-[acyl-carrier protein]
FORMULA     C8H15OSR
REMARK
REACTION    R04958 R04959 R04960 R07766 R07768 R08157
PATHWAY     ko00061  Fatty acid biosynthesis
            ko00785  Lipoic acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.9         1.3.1.10        2.3.1.41        2.3.1.85
            2.3.1.86        2.3.1.179       2.3.1.180       2.3.1.181
            2.8.1.8         3.1.2.-
DBLINKS     PubChem: 8047
            ChEBI: 7725
            LIPIDMAPS: LMFA07060010
ATOM        11
            1   C1b C    25.0196  -23.5431
            2   C1b C    26.2343  -24.2439
            3   C1b C    23.8106  -24.2497
            4   C5a C    27.4490  -23.5371
            5   C1b C    22.6017  -23.5431
            6   S2a S    28.6639  -24.2380
            7   O5a O    27.4433  -22.1354
            8   C1b C    21.3868  -24.2497
            9   R   R    30.0597  -24.2380
            10  C1b C    20.1721  -23.5605
            11  C1a C    18.9689  -24.2556
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
///
ENTRY       C05753                      Compound
NAME        3-Oxodecanoyl-[acp];
            3-Oxodecanoyl-[acyl-carrier protein]
FORMULA     C10H17O2SR
REMARK
REACTION    R04534 R04960
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.100       2.3.1.41        2.3.1.85        2.3.1.86
            2.3.1.179       2.3.1.180
DBLINKS     PubChem: 8048
            LIPIDMAPS: LMFA07060011
ATOM        14
            1   C5a C    26.2156  -23.5082
            2   C1b C    27.4353  -24.2085
            3   C1b C    25.0135  -24.2144
            4   O5a O    26.2797  -22.1077
            5   C5a C    28.6434  -23.5024
            6   C1b C    23.8054  -23.5082
            7   S2a S    29.8631  -24.2028
            8   O5a O    28.6375  -22.0960
            9   C1b C    22.5915  -24.2144
            10  R   R    31.2579  -24.2028
            11  C1b C    21.3717  -23.5258
            12  C1b C    20.1696  -24.2202
            13  C1b C    18.9556  -23.5258
            14  C1a C    17.7361  -24.2144
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
///
ENTRY       C05754                      Compound
NAME        trans-Dec-2-enoyl-[acp];
            trans-Dec-2-enoyl-[acyl-carrier protein];
            trans-2-Decenoyl-[acyl-carrier protein];
            (2E)-Decenoyl-[acp]
FORMULA     C10H17OSR
REMARK
REACTION    R04535 R04961 R04962 R07639
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.9         1.3.1.10        2.3.1.85        2.3.1.86
            4.2.1.58        4.2.1.60        4.2.1.61        5.3.3.14
DBLINKS     PubChem: 8049
            LIPIDMAPS: LMFA07060012
ATOM        13
            1   C2b C     1.5897   -0.2517
            2   C2b C     0.8690    0.1586
            3   C5a C     2.3034    0.1655
            4   C1b C     0.1586   -0.2552
            5   S2a S     3.0241   -0.2483
            6   O5a O     2.3000    0.9931
            7   C1b C    -0.5552    0.1586
            8   R   R     3.8483   -0.2483
            9   C1b C    -1.2724   -0.2552
            10  C1b C    -1.9931    0.1517
            11  C1b C    -2.7069   -0.2621
            12  C1b C    -3.4207    0.1517
            13  C1a C    -4.1414   -0.2552
BOND        12
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
///
ENTRY       C05755                      Compound
NAME        Decanoyl-[acp];
            Decanoyl-[acyl-carrier protein]
FORMULA     C10H19OSR
REMARK
REACTION    R04961 R04962 R04963 R08158
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.9         1.3.1.10        2.3.1.41        2.3.1.85
            2.3.1.86        2.3.1.179       2.3.1.180       3.1.2.-
DBLINKS     PubChem: 8050
            ChEBI: 4349
            LIPIDMAPS: LMFA07060013
ATOM        13
            1   C1b C    27.4724  -24.2263
            2   C1b C    26.2518  -23.5314
            3   C5a C    28.6811  -23.5197
            4   C1b C    25.0486  -24.2322
            5   S2a S    29.9017  -24.2205
            6   O5a O    28.6754  -22.1180
            7   C1b C    23.8397  -23.5314
            8   R   R    31.2976  -24.2205
            9   C1b C    22.6250  -24.2322
            10  C1b C    21.4044  -23.5431
            11  C1b C    20.1955  -24.2439
            12  C1b C    18.9866  -23.5431
            13  C1a C    17.7660  -24.2322
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
///
ENTRY       C05756                      Compound
NAME        3-Oxododecanoyl-[acp];
            3-Oxododecanoyl-[acyl-carrier protein]
FORMULA     C12H21O2SR
REMARK
REACTION    R04963 R04964
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.100       2.3.1.41        2.3.1.85        2.3.1.86
            2.3.1.179       2.3.1.180
DBLINKS     PubChem: 8051
            LIPIDMAPS: LMFA07060014
ATOM        16
            1   C1b C    26.2665  -24.2604
            2   C5a C    27.4730  -23.5552
            3   C1b C    25.0600  -23.5552
            4   C1b C    28.6912  -24.2487
            5   O5a O    27.4671  -22.1505
            6   C1b C    23.8535  -24.2604
            7   C5a C    29.8977  -23.5493
            8   C1b C    22.6353  -23.5667
            9   S2a S    31.1157  -24.2428
            10  O5a O    29.8860  -22.1447
            11  C1b C    21.4288  -24.2662
            12  R   R    32.5088  -24.2428
            13  C1b C    20.2106  -23.5667
            14  C1b C    18.9984  -24.2604
            15  C1b C    17.7802  -23.5552
            16  C1a C    16.5620  -24.2487
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
///
ENTRY       C05757                      Compound
NAME        (R)-3-Hydroxydodecanoyl-[acp];
            (R)-3-Hydroxydodecanoyl-[acyl-carrier protein];
            D-3-Hydroxydodecanoyl-[acp];
            D-3-Hydroxydodecanoyl-[acyl-carrier protein]
FORMULA     C12H23O2SR
REMARK
REACTION    R04964 R04965
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.100       2.3.1.85        2.3.1.86        4.2.1.58
            4.2.1.60        4.2.1.61
DBLINKS     PubChem: 8052
            LIPIDMAPS: LMFA07060015
ATOM        16
            1   C1b C    35.2966  -21.3904
            2   C1c C    36.5032  -20.6852
            3   C1b C    34.0957  -20.6852
            4   C1b C    37.7215  -21.3845
            5   O1a O    36.4973  -19.2862
            6   C1b C    32.8834  -21.3904
            7   C5a C    38.9281  -20.6793
            8   C1b C    31.6651  -20.6910
            9   S2a S    40.1462  -21.3729
            10  O5a O    38.9164  -19.2746
            11  C1b C    30.4585  -21.3962
            12  R   R    41.5335  -21.3671
            13  C1b C    29.2402  -20.6910
            14  C1b C    28.0219  -21.3904
            15  C1b C    26.8096  -20.6852
            16  C1a C    25.6030  -21.3845
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
///
ENTRY       C05758                      Compound
NAME        trans-Dodec-2-enoyl-[acp];
            trans-Dodec-2-enoyl-[acyl-carrier protein];
            (2E)-Dodecenoyl-[acp]
FORMULA     C12H21OSR
REMARK
REACTION    R04724 R04725 R04965
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.9         1.3.1.10        2.3.1.85        2.3.1.86
            4.2.1.58        4.2.1.60        4.2.1.61
DBLINKS     PubChem: 8053
            LIPIDMAPS: LMFA07060016
ATOM        15
            1   C1b C     0.8552   -0.2517
            2   C2b C     1.5655    0.1655
            3   C1b C     0.1379    0.1655
            4   C2b C     2.2862   -0.2448
            5   C1b C    -0.5759   -0.2517
            6   C5a C     3.0000    0.1690
            7   C1b C    -1.2966    0.1586
            8   S2a S     3.7207   -0.2414
            9   O5a O     2.9966    1.0000
            10  C1b C    -2.0069   -0.2552
            11  R   R     4.5448   -0.2414
            12  C1b C    -2.7276    0.1586
            13  C1b C    -3.4448   -0.2517
            14  C1b C    -4.1655    0.1655
            15  C1a C    -4.8862   -0.2448
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
///
ENTRY       C05759                      Compound
NAME        3-Oxotetradecanoyl-[acp];
            3-Oxotetradecanoyl-[acyl-carrier protein]
FORMULA     C14H25O2SR
REMARK
REACTION    R04566 R04726
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.100       2.3.1.41        2.3.1.85        2.3.1.86
            2.3.1.179       2.3.1.180
DBLINKS     PubChem: 8054
            LIPIDMAPS: LMFA07060017
ATOM        18
            1   C5a C    28.6849  -23.5377
            2   C1b C    27.4728  -24.2428
            3   C1b C    29.8972  -24.2313
            4   O5a O    28.6733  -22.1332
            5   C1b C    26.2721  -23.5377
            6   C5a C    31.1094  -23.5260
            7   C1b C    25.0600  -24.2428
            8   S2a S    32.3217  -24.2254
            9   O5a O    31.0920  -22.1273
            10  C1b C    23.8479  -23.5493
            11  R   R    33.7145  -24.2254
            12  C1b C    22.6356  -24.2487
            13  C1b C    21.4234  -23.5493
            14  C1b C    20.2054  -24.2428
            15  C1b C    18.9931  -23.5377
            16  C1b C    17.7752  -24.2313
            17  C1b C    16.5571  -23.5260
            18  C1a C    15.3448  -24.2254
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
///
ENTRY       C05760                      Compound
NAME        trans-Tetradec-2-enoyl-[acp];
            trans-Tetradec-2-enoyl-[acyl-carrier protein];
            (2E)-Tetradecenoyl-[acp]
FORMULA     C14H25OSR
REMARK
REACTION    R04568 R04966 R04967
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.9         1.3.1.10        2.3.1.85        2.3.1.86
            4.2.1.61
DBLINKS     PubChem: 8055
            LIPIDMAPS: LMFA07060018
ATOM        17
            1   C1b C     1.5552   -0.2448
            2   C2b C     2.2690    0.1690
            3   C1b C     0.8414    0.1690
            4   C2b C     2.9862   -0.2414
            5   C1b C     0.1241   -0.2448
            6   C5a C     3.7034    0.1759
            7   C1b C    -0.5931    0.1621
            8   S2a S     4.4207   -0.2379
            9   O5a O     3.6966    1.0035
            10  C1b C    -1.3069   -0.2517
            11  R   R     5.2448   -0.2379
            12  C1b C    -2.0241    0.1621
            13  C1b C    -2.7448   -0.2448
            14  C1b C    -3.4621    0.1690
            15  C1b C    -4.1828   -0.2414
            16  C1b C    -4.9034    0.1759
            17  C1a C    -5.6207   -0.2379
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
///
ENTRY       C05761                      Compound
NAME        Tetradecanoyl-[acp];
            Tetradecanoyl-[acyl-carrier protein];
            Myristoyl-[acyl-carrier protein]
FORMULA     C14H27OSR
REMARK
REACTION    R04966 R04967 R04968 R05075 R08159
PATHWAY     ko00061  Fatty acid biosynthesis
            ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.9         1.3.1.10        2.3.1.41        2.3.1.85
            2.3.1.86        2.3.1.179       2.3.1.180       2.3.1.-
            3.1.2.14
DBLINKS     PubChem: 8056
            ChEBI: 50651
ATOM        17
            1   C1b C    27.4816  -24.2142
            2   C1b C    28.6895  -23.5140
            3   C1b C    26.2738  -23.5140
            4   C1b C    29.9030  -24.2085
            5   C1b C    25.0600  -24.2142
            6   C5a C    31.1166  -23.5024
            7   C1b C    23.8464  -23.5257
            8   S2a S    32.3304  -24.2026
            9   O5a O    31.1751  -22.1019
            10  C1b C    22.6328  -24.2259
            11  R   R    33.7249  -24.2026
            12  C1b C    21.4250  -23.5257
            13  C1b C    20.2054  -24.2142
            14  C1b C    18.9917  -23.5140
            15  C1b C    17.7721  -24.2085
            16  C1b C    16.5528  -23.5024
            17  C1a C    15.3390  -24.2026
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
///
ENTRY       C05762                      Compound
NAME        3-Oxohexadecanoyl-[acp];
            3-Oxohexadecanoyl-[acyl-carrier protein]
FORMULA     C16H29O2SR
REMARK
REACTION    R04543 R04968
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.1.1.100       2.3.1.41        2.3.1.85        2.3.1.86
            2.3.1.179       2.3.1.180
DBLINKS     PubChem: 8057
            LIPIDMAPS: LMFA07060019
ATOM        20
            1   C1b C    28.6988  -24.2265
            2   C1b C    27.4897  -23.5256
            3   C5a C    29.9019  -23.5256
            4   C1b C    26.2866  -24.2265
            5   C1b C    31.1226  -24.2207
            6   O5a O    29.8961  -22.1237
            7   C1b C    25.0658  -23.5315
            8   C5a C    32.3259  -23.5139
            9   C1b C    23.8625  -24.2324
            10  S2a S    33.5408  -24.2148
            11  O5a O    32.3143  -22.1120
            12  C1b C    22.6477  -23.5315
            13  R   R    34.9368  -24.2148
            14  C1b C    21.4327  -24.2265
            15  C1b C    20.2179  -23.5256
            16  C1b C    18.9971  -24.2207
            17  C1b C    17.7881  -23.5139
            18  C1b C    16.5732  -24.2148
            19  C1b C    15.3582  -23.5081
            20  C1a C    14.1434  -24.2031
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C05763                      Compound
NAME        trans-Hexadec-2-enoyl-[acp];
            trans-Hexadec-2-enoyl-[acyl-carrier protein];
            (2E)-Hexadecenoyl-[acp]
FORMULA     C16H29OSR
REMARK
REACTION    R04544 R04969 R04970
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01100  Metabolic pathways
ENZYME      1.3.1.9         1.3.1.10        2.3.1.85        2.3.1.86
            4.2.1.61
DBLINKS     PubChem: 8058
            LIPIDMAPS: LMFA07060020
ATOM        19
            1   C1b C     1.5414    0.1724
            2   C1b C     0.8310   -0.2414
            3   C1b C     2.2552   -0.2414
            4   C1b C     0.1103    0.1655
            5   C2b C     2.9655    0.1724
            6   C1b C    -0.6000   -0.2483
            7   C2b C     3.6862   -0.2379
            8   C1b C    -1.3172    0.1655
            9   C5a C     4.3966    0.1759
            10  C1b C    -2.0345   -0.2414
            11  S2a S     5.1138   -0.2345
            12  O5a O     4.3897    1.0035
            13  C1b C    -2.7517    0.1724
            14  R   R     5.9379   -0.2345
            15  C1b C    -3.4690   -0.2379
            16  C1b C    -4.1862    0.1759
            17  C1b C    -4.9069   -0.2345
            18  C1b C    -5.6207    0.1828
            19  C1a C    -6.3379   -0.2310
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
///
ENTRY       C05764                      Compound
NAME        Hexadecanoyl-[acp];
            Hexadecanoyl-[acyl-carrier protein]
FORMULA     C16H31OSR
REMARK
REACTION    R01706 R04969 R04970 R07762 R08161
PATHWAY     ko00061  Fatty acid biosynthesis
            ko01040  Biosynthesis of unsaturated fatty acids
            ko01100  Metabolic pathways
ENZYME      1.3.1.9         1.3.1.10        1.14.19.2       2.3.1.41
            2.3.1.85        2.3.1.86        2.3.1.179       2.3.1.-
            3.1.2.14
DBLINKS     PubChem: 8059
            ChEBI: 5697
            LIPIDMAPS: LMFA07060040
ATOM        19
            1   C1b C    27.4626  -23.5078
            2   C1b C    26.2585  -24.2092
            3   C1b C    28.6725  -24.2092
            4   C1b C    25.0370  -23.5195
            5   C1b C    29.8764  -23.5078
            6   C1b C    23.8330  -24.2209
            7   C1b C    31.0979  -24.2032
            8   C1b C    22.6174  -23.5195
            9   C5a C    32.3020  -23.5019
            10  C1b C    21.4016  -24.2092
            11  S2a S    33.5176  -24.1975
            12  O5a O    32.2903  -22.0991
            13  C1b C    20.1860  -23.5078
            14  R   R    34.9145  -24.1975
            15  C1b C    18.9702  -24.2032
            16  C1b C    17.7546  -23.5019
            17  C1b C    16.5330  -24.1975
            18  C1b C    15.3232  -23.4902
            19  C1a C    14.1076  -24.1915
BOND        18
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
///
ENTRY       C05765                      Compound
NAME        L-Glutamyl 1-phosphate;
            alpha-L-Glutamyl phosphate
FORMULA     C5H10NO7P
MASS        227.0195
REACTION    R00241
ENZYME      2.7.2.13
DBLINKS     PubChem: 8060
            ChEBI: 28296
            NIKKAJI: J2.278.669E
ATOM        14
            1   C7a C     0.4310    0.3828
            2   C1c C    -0.2000    0.0138
            3   O7a O     0.9828    0.0172
            4   O6a O     0.4276    1.1172
            5   C1b C    -0.8345    0.3793
            6   N1a N    -0.2069   -0.7207
            7   P1b P     1.7103   -0.5172
            8   C1b C    -1.4621    0.0138
            9   O1c O     1.6897   -1.3966
            10  O1c O     2.3241   -0.9241
            11  O1c O     2.0793    0.1345
            12  C6a C    -2.1000    0.3759
            13  O6a O    -2.7345    0.0103
            14  O6a O    -2.1069    1.1103
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    7  11 2
            11    8  12 1
            12   12  13 1
            13   12  14 2
///
ENTRY       C05766                      Compound
NAME        Uroporphyrinogen I
FORMULA     C40H44N4O16
MASS        836.2752
REACTION    R03166 R04971 R04972
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      4.1.1.37
DBLINKS     CAS: 1867-62-5
            PubChem: 8061
            ChEBI: 28766
            3DMET: B00837
            NIKKAJI: J39.042I
ATOM        60
            1   C8y C    -1.3552    1.8759
            2   C8y C    -1.8897    1.3517
            3   C8y C    -0.6897    1.5241
            4   C1b C    -1.3414    2.6241
            5   C8y C    -1.5552    0.6759
            6   C1b C    -2.6414    1.3586
            7   C1x C    -0.0069    1.7828
            8   N4x N    -0.8138    0.7862
            9   C1b C    -1.9897    3.0103
            10  C1x C    -1.9103   -0.0172
            11  C6a C    -3.0138    2.0103
            12  C8y C     0.6586    1.5035
            13  C6a C    -1.9724    3.7586
            14  C8y C    -1.5552   -0.7000
            15  O6a O    -3.7655    2.0103
            16  O6a O    -2.6345    2.6586
            17  C8y C     1.3069    1.8862
            18  N4x N     0.8172    0.7690
            19  O6a O    -2.6138    4.1483
            20  O6a O    -1.3138    4.1207
            21  C8y C    -1.8931   -1.3724
            22  N4x N    -0.8103   -0.8138
            23  C8y C     1.8621    1.3862
            24  C1b C     1.3035    2.6379
            25  C8y C     1.5621    0.6966
            26  C8y C    -1.3586   -1.8966
            27  C1b C    -2.6414   -1.3828
            28  C8y C    -0.6897   -1.5552
            29  C1b C     2.6103    1.3897
            30  C6a C     1.9517    3.0138
            31  C1x C     1.8448    0.0034
            32  C1b C    -1.3655   -2.6448
            33  C1b C    -3.0035   -2.0414
            34  C1x C    -0.0069   -1.8069
            35  C1b C     2.9862    2.0414
            36  O6a O     1.9483    3.7690
            37  O6a O     2.6000    2.6379
            38  C8y C     1.5448   -0.6897
            39  C6a C    -2.0207   -3.0172
            40  C6a C    -3.7552   -2.0483
            41  C8y C     0.6655   -1.5241
            42  C6a C     3.7345    2.0414
            43  C8y C     1.8655   -1.3690
            44  N4x N     0.8000   -0.7862
            45  O6a O    -2.0241   -3.7724
            46  O6a O    -2.6655   -2.6310
            47  O6a O    -4.1172   -2.7069
            48  O6a O    -4.1345   -1.4034
            49  C8y C     1.3241   -1.8828
            50  O6a O     4.1069    2.6966
            51  O6a O     4.1069    1.3931
            52  C1b C     2.6172   -1.3828
            53  C1b C     1.3966   -2.6276
            54  C6a C     2.9828   -2.0379
            55  C1b C     2.0828   -2.9379
            56  O6a O     3.7379   -2.0448
            57  O6a O     2.5931   -2.6828
            58  C6a C     2.1517   -3.6862
            59  O6a O     2.8379   -3.9931
            60  O6a O     1.5379   -4.1138
BOND        64
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   14  21 2
            21   14  22 1
            22   17  23 1
            23   17  24 1
            24   18  25 1
            25   21  26 1
            26   21  27 1
            27   22  28 1
            28   23  29 1
            29   24  30 1
            30   25  31 1
            31   26  32 1
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 2
            37   31  38 1
            38   32  39 1
            39   33  40 1
            40   34  41 1
            41   35  42 1
            42   38  43 2
            43   38  44 1
            44   39  45 1
            45   39  46 2
            46   40  47 1
            47   40  48 2
            48   41  49 2
            49   42  50 1
            50   42  51 2
            51   43  52 1
            52   49  53 1
            53   52  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   58  59 1
            59   58  60 2
            60    5   8 1
            61   23  25 2
            62   26  28 2
            63   41  44 1
            64   43  49 1
///
ENTRY       C05767                      Compound
NAME        Uroporphyrin I
FORMULA     C40H38N4O16
MASS        830.2283
REACTION    R04971
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     PubChem: 8062
            ChEBI: 27484
            3DMET: B00838
            NIKKAJI: J12.288B
ATOM        60
            1   C8y C    -1.3552    1.8759
            2   C8y C    -1.8897    1.3517
            3   C8y C    -0.6897    1.5241
            4   C1b C    -1.3414    2.6241
            5   C8y C    -1.5552    0.6759
            6   C1b C    -2.6414    1.3586
            7   C8x C    -0.0069    1.7828
            8   N4x N    -0.8138    0.7862
            9   C1b C    -1.9897    3.0103
            10  C8x C    -1.9103   -0.0172
            11  C6a C    -3.0138    2.0103
            12  C8y C     0.6586    1.5035
            13  C6a C    -1.9724    3.7586
            14  C8y C    -1.5552   -0.7000
            15  O6a O    -3.7655    2.0103
            16  O6a O    -2.6345    2.6586
            17  C8y C     1.3069    1.8862
            18  N5x N     0.8172    0.7690
            19  O6a O    -2.6138    4.1483
            20  O6a O    -1.3138    4.1207
            21  C8y C    -1.8931   -1.3724
            22  N5x N    -0.8103   -0.8138
            23  C8y C     1.8621    1.3862
            24  C1b C     1.3035    2.6379
            25  C8y C     1.5621    0.6966
            26  C8y C    -1.3586   -1.8966
            27  C1b C    -2.6414   -1.3828
            28  C8y C    -0.6897   -1.5552
            29  C1b C     2.6103    1.3897
            30  C6a C     1.9517    3.0138
            31  C8x C     1.8448    0.0034
            32  C1b C    -1.3655   -2.6448
            33  C1b C    -3.0035   -2.0414
            34  C8x C    -0.0069   -1.8069
            35  C1b C     2.9862    2.0414
            36  O6a O     1.9483    3.7690
            37  O6a O     2.6000    2.6379
            38  C8y C     1.5448   -0.6897
            39  C6a C    -2.0207   -3.0172
            40  C6a C    -3.7552   -2.0483
            41  C8y C     0.6655   -1.5241
            42  C6a C     3.7345    2.0414
            43  C8y C     1.8655   -1.3690
            44  N4x N     0.8000   -0.7862
            45  O6a O    -2.0241   -3.7724
            46  O6a O    -2.6655   -2.6310
            47  O6a O    -4.1172   -2.7069
            48  O6a O    -4.1345   -1.4034
            49  C8y C     1.3241   -1.8828
            50  O6a O     4.1069    2.6966
            51  O6a O     4.1069    1.3931
            52  C1b C     2.6172   -1.3828
            53  C1b C     1.3966   -2.6276
            54  C6a C     2.9828   -2.0379
            55  C1b C     2.0828   -2.9379
            56  O6a O     3.7379   -2.0448
            57  O6a O     2.5931   -2.6828
            58  C6a C     2.1517   -3.6862
            59  O6a O     2.8379   -3.9931
            60  O6a O     1.5379   -4.1138
BOND        64
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 2
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 1
            18   13  19 1
            19   13  20 2
            20   14  21 1
            21   14  22 1
            22   17  23 2
            23   17  24 1
            24   18  25 2
            25   21  26 2
            26   21  27 1
            27   22  28 2
            28   23  29 1
            29   24  30 1
            30   25  31 1
            31   26  32 1
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 2
            37   31  38 2
            38   32  39 1
            39   33  40 1
            40   34  41 2
            41   35  42 1
            42   38  43 1
            43   38  44 1
            44   39  45 1
            45   39  46 2
            46   40  47 1
            47   40  48 2
            48   41  49 1
            49   42  50 1
            50   42  51 2
            51   43  52 1
            52   49  53 1
            53   52  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   58  59 1
            59   58  60 2
            60    5   8 1
            61   23  25 1
            62   26  28 1
            63   41  44 1
            64   43  49 2
///
ENTRY       C05768                      Compound
NAME        Coproporphyrinogen I
FORMULA     C36H44N4O8
MASS        660.3159
REACTION    R04972 R04973
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      4.1.1.37
DBLINKS     PubChem: 8063
            ChEBI: 28607
            PDB-CCD: 1CP
            3DMET: B00839
            NIKKAJI: J357.100I
ATOM        48
            1   C8y C     0.6621   -1.5345
            2   C8y C     1.3241   -1.8966
            3   C1x C    -0.0138   -1.8207
            4   N4x N     0.7966   -0.7931
            5   C8y C     1.8724   -1.3793
            6   C1b C     1.3966   -2.6448
            7   C8y C    -0.7000   -1.5621
            8   C8y C     1.5448   -0.6966
            9   C1a C     2.6241   -1.3897
            10  C1b C     2.0862   -2.9586
            11  C8y C    -1.3724   -1.9103
            12  N4x N    -0.8207   -0.8172
            13  C1x C     1.8483    0.0034
            14  C6a C     2.1586   -3.7069
            15  C8y C    -1.9069   -1.3793
            16  C1a C    -1.3793   -2.6655
            17  C8y C    -1.5690   -0.7069
            18  C8y C     1.5655    0.7000
            19  O6a O     2.8483   -4.0207
            20  O6a O     1.5414   -4.1414
            21  C1b C    -2.6586   -1.3931
            22  C1x C    -1.9241   -0.0172
            23  C8y C     1.8690    1.3931
            24  N4x N     0.8138    0.7724
            25  C1b C    -3.0276   -2.0517
            26  C8y C    -1.5690    0.6793
            27  C8y C     1.3069    1.8931
            28  C1b C     2.6207    1.3966
            29  C8y C     0.6552    1.5103
            30  C6a C    -3.7828   -2.0586
            31  C8y C    -1.9069    1.3586
            32  N4x N    -0.8241    0.7897
            33  C1a C     1.3035    2.6483
            34  C1b C     2.9966    2.0517
            35  C1x C    -0.0138    1.7966
            36  O6a O    -4.1483   -2.7207
            37  O6a O    -4.1621   -1.4138
            38  C8y C    -1.3690    1.8828
            39  C1a C    -2.6621    1.3655
            40  C8y C    -0.7000    1.5310
            41  C6a C     3.7483    2.0517
            42  C1b C    -1.3586    2.6379
            43  O6a O     4.1241    2.7069
            44  O6a O     4.1241    1.4000
            45  C1b C    -2.0035    3.0241
            46  C6a C    -1.9897    3.7793
            47  O6a O    -2.6379    4.1690
            48  O6a O    -1.3310    4.1414
BOND        52
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   17  22 1
            22   18  23 2
            23   18  24 1
            24   21  25 1
            25   22  26 1
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 2
            31   26  32 1
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 2
            37   31  38 1
            38   31  39 1
            39   32  40 1
            40   34  41 1
            41   38  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1
            46   46  47 1
            47   46  48 2
            48    5   8 2
            49   15  17 2
            50   27  29 2
            51   35  40 1
            52   38  40 2
///
ENTRY       C05769                      Compound
NAME        Coproporphyrin I
FORMULA     C36H38N4O8
MASS        654.269
REACTION    R04973
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     PubChem: 8064
            ChEBI: 28421
            3DMET: B00840
            NIKKAJI: J14.377D
ATOM        48
            1   C8y C     1.5655    0.7000
            2   C8y C     1.8690    1.3931
            3   C8x C     1.8483    0.0034
            4   N5x N     0.8138    0.7724
            5   C8y C     1.3069    1.8931
            6   C1b C     2.6207    1.3966
            7   C8y C     1.5448   -0.6966
            8   C8y C     0.6552    1.5103
            9   C1a C     1.3035    2.6483
            10  C1b C     2.9966    2.0517
            11  C8y C     1.8724   -1.3793
            12  N4x N     0.7966   -0.7931
            13  C8x C    -0.0138    1.7966
            14  C6a C     3.7483    2.0517
            15  C8y C     1.3241   -1.8966
            16  C1a C     2.6241   -1.3897
            17  C8y C     0.6621   -1.5345
            18  C8y C    -0.7000    1.5310
            19  O6a O     4.1241    2.7069
            20  O6a O     4.1241    1.4000
            21  C1b C     1.3966   -2.6448
            22  C8x C    -0.0138   -1.8207
            23  C8y C    -1.3690    1.8828
            24  N4x N    -0.8241    0.7897
            25  C1b C     2.0862   -2.9586
            26  C8y C    -0.7000   -1.5621
            27  C8y C    -1.9069    1.3586
            28  C1b C    -1.3586    2.6379
            29  C8y C    -1.5690    0.6793
            30  C6a C     2.1586   -3.7069
            31  C8y C    -1.3724   -1.9103
            32  N5x N    -0.8207   -0.8172
            33  C1a C    -2.6621    1.3655
            34  C1b C    -2.0035    3.0241
            35  C8x C    -1.9241   -0.0172
            36  O6a O     2.8483   -4.0207
            37  O6a O     1.5414   -4.1414
            38  C8y C    -1.9069   -1.3793
            39  C1a C    -1.3793   -2.6655
            40  C8y C    -1.5690   -0.7069
            41  C6a C    -1.9897    3.7793
            42  C1b C    -2.6586   -1.3931
            43  O6a O    -2.6379    4.1690
            44  O6a O    -1.3310    4.1414
            45  C1b C    -3.0276   -2.0517
            46  C6a C    -3.7828   -2.0586
            47  O6a O    -4.1483   -2.7207
            48  O6a O    -4.1621   -1.4138
BOND        52
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   17  22 2
            22   18  23 2
            23   18  24 1
            24   21  25 1
            25   22  26 1
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   28  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 2
            37   31  38 2
            38   31  39 1
            39   32  40 1
            40   34  41 1
            41   38  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1
            46   46  47 1
            47   46  48 2
            48    5   8 1
            49   15  17 1
            50   27  29 2
            51   35  40 2
            52   38  40 1
///
ENTRY       C05770                      Compound
NAME        Coproporphyrin III
FORMULA     C36H38N4O8
MASS        654.269
REACTION    R04178
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     CAS: 14643-66-4
            PubChem: 8065
            ChEBI: 27609
            3DMET: B00841
            NIKKAJI: J14.910A
ATOM        48
            1   C8y C     0.4207   -1.3862
            2   C8y C     1.0828   -1.7448
            3   C8x C    -0.2552   -1.6724
            4   N4x N     0.5552   -0.6448
            5   C8y C     1.6310   -1.2276
            6   C1b C     1.0931   -2.5000
            7   C8y C    -0.9414   -1.4138
            8   C8y C     1.3035   -0.5483
            9   C1a C     2.3828   -1.2414
            10  C1b C     1.7517   -2.8690
            11  C8y C    -1.6138   -1.7621
            12  N5x N    -1.0621   -0.6690
            13  C8x C     1.6069    0.1517
            14  C6a C     1.7552   -3.6241
            15  C8y C    -2.1483   -1.2310
            16  C1b C    -1.6207   -2.5138
            17  C8y C    -1.8103   -0.5552
            18  C8y C     1.3241    0.8517
            19  O6a O     2.4172   -3.9931
            20  O6a O     1.1103   -4.0034
            21  C1a C    -2.9000   -1.2414
            22  C1b C    -0.9517   -2.8862
            23  C8x C    -2.1655    0.1310
            24  C8y C     1.6276    1.5414
            25  N5x N     0.5724    0.9241
            26  C6a C    -0.9483   -3.6379
            27  C8y C    -1.8103    0.8276
            28  C8y C     1.0621    2.0414
            29  C1b C     2.3793    1.5448
            30  C8y C     0.4138    1.6586
            31  O6a O    -0.2897   -4.0138
            32  O6a O    -1.6035   -4.0172
            33  N4x N    -1.0655    0.9379
            34  C8y C    -2.1483    1.5103
            35  C1a C     1.0586    2.8000
            36  C1b C     2.7552    2.2034
            37  C8x C    -0.2552    1.9448
            38  C8y C    -0.9414    1.6828
            39  C8y C    -1.6138    2.0345
            40  C1a C    -2.9035    1.5138
            41  C6a C     3.5069    2.2034
            42  C1b C    -1.6000    2.7862
            43  O6a O     3.8828    2.8552
            44  O6a O     3.8828    1.5483
            45  C1b C    -2.2448    3.1759
            46  C6a C    -2.2310    3.9276
            47  O6a O    -2.8793    4.3172
            48  O6a O    -1.5724    4.2897
BOND        52
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 2
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 1
            38   34  39 1
            39   34  40 1
            40   36  41 1
            41   39  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1
            46   46  47 1
            47   46  48 2
            48    5   8 1
            49   15  17 1
            50   28  30 1
            51   37  38 1
            52   38  39 2
///
ENTRY       C05771                      Compound
NAME        1-Aminopropan-2-ol
FORMULA     C3H9NO
MASS        75.0684
REACTION    R04975
DBLINKS     PubChem: 8066
            NIKKAJI: J1.961E
ATOM        5
            1   C1c C    -0.2586    0.0000
            2   C1b C     0.3897   -0.3793
            3   C1a C    -0.9103   -0.3793
            4   O1a O    -0.2621    0.7552
            5   N1a N     1.0414    0.0000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
///
ENTRY       C05772                      Compound
NAME        Precorrin 3A
FORMULA     C43H50N4O16
MASS        878.3222
REACTION    R03948 R05217
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.13.83      2.1.1.130
DBLINKS     PubChem: 8067
            ChEBI: 28307
            3DMET: B01891
ATOM        63
            1   C1z C    -2.1138    1.4862
            2   C2y C    -1.7379    0.7345
            3   C1y C    -1.5172    2.0690
            4   C1b C    -2.9448    1.4897
            5   C1a C    -2.4241    2.2517
            6   C2y C    -2.1345   -0.0276
            7   N1x N    -0.9138    0.8621
            8   C2y C    -0.7793    1.6759
            9   C1b C    -1.5035    2.8966
            10  C6a C    -3.3517    2.2103
            11  C8y C    -1.7379   -0.7862
            12  C1a C    -2.9586   -0.0310
            13  C2x C    -0.0241    1.9586
            14  C1b C    -2.2172    3.3138
            15  O6a O    -4.1828    2.2172
            16  O6a O    -2.9345    2.9276
            17  C8y C    -2.1172   -1.5276
            18  N4x N    -0.9172   -0.9069
            19  C2y C     0.7138    1.6483
            20  C6a C    -2.2103    4.1448
            21  C8y C    -1.5172   -2.1034
            22  C1b C    -2.9310   -1.6655
            23  C8y C    -0.7862   -1.7276
            24  C1z C     1.4276    2.0724
            25  N2x N     0.8897    0.8379
            26  O6a O    -2.9207    4.5655
            27  O6a O    -1.4862    4.5552
            28  C1b C    -1.5276   -2.9345
            29  C6a C    -3.2172   -2.4379
            30  C1x C    -0.0241   -2.0103
            31  C1y C     2.0483    1.5241
            32  C1b C     1.4241    2.9103
            33  C1a C     0.6310    2.2793
            34  C2y C     1.7138    0.7621
            35  C1b C    -2.2517   -3.3517
            36  O6a O    -4.0310   -2.5759
            37  O6a O    -2.6931   -3.0759
            38  C8y C     0.7207   -1.7000
            39  C1b C     2.8759    1.5276
            40  C6a C     2.1414    3.3241
            41  C2x C     2.0241   -0.0069
            42  C6a C    -2.2552   -4.1828
            43  C8y C     1.4448   -2.0897
            44  N4x N     0.8724   -0.8862
            45  C1b C     3.2828    2.2483
            46  O6a O     2.1379    4.1517
            47  O6a O     2.8621    2.9138
            48  C8y C     1.6931   -0.7724
            49  O6a O    -2.9724   -4.5931
            50  O6a O    -1.5414   -4.6000
            51  C8y C     2.0517   -1.5276
            52  C1b C     1.5276   -2.9138
            53  C6a C     4.1138    2.2517
            54  C1b C     2.8517   -1.3069
            55  C1b C     2.2828   -3.2586
            56  O6a O     4.5241    2.9724
            57  O6a O     4.5345    1.5345
            58  C6a C     3.4379   -1.8862
            59  C6a C     2.3621   -4.0862
            60  O6a O     4.2379   -1.6690
            61  O6a O     3.2310   -2.6897
            62  O6a O     1.6828   -4.5621
            63  O6a O     3.1241   -4.4276
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 2
            16   11  17 2
            17   11  18 1
            18   13  19 1
            19   14  20 1
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 2
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   22  29 1
            29   23  30 1
            30   24  31 1
            31   24  32 1 #Up
            32   24  33 1 #Down
            33   25  34 1
            34   28  35 1
            35   29  36 1
            36   29  37 2
            37   30  38 1
            38   31  39 1 #Down
            39   32  40 1
            40   34  41 2
            41   35  42 1
            42   38  43 2
            43   38  44 1
            44   39  45 1
            45   40  46 1
            46   40  47 2
            47   41  48 1
            48   42  49 1
            49   42  50 2
            50   43  51 1
            51   43  52 1
            52   45  53 1
            53   51  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 2
            57   54  58 1
            58   55  59 1
            59   58  60 1
            60   58  61 2
            61   59  62 1
            62   59  63 2
            63    7   8 1
            64   21  23 2
            65   31  34 1
            66   44  48 1
            67   48  51 2
///
ENTRY       C05773                      Compound
NAME        Cobyrinate;
            Cobyrinic acid;
            Cob(II)yrinate;
            Cob(II)yrinic acid
FORMULA     C45H59CoN4O14
MASS        938.336
REACTION    R04975 R05814 R05815
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      5.4.1.2         6.3.1.-
DBLINKS     PubChem: 8068
            ChEBI: 33907
            3DMET: B01892
ATOM        64
            1   C2y C    36.2090  -20.2417
            2   C1y C    35.0271  -19.6118
            3   C2y C    37.4314  -19.7858
            4   N1y N    35.9955  -21.5533
            5   C1z C    34.0586  -20.5522
            6   C1b C    35.0442  -18.2776
            7   C2y C    38.6188  -20.2869
            8   C1z C    34.6726  -21.7622
            9   C1b C    32.6301  -19.7826
            10  C1a C    32.9778  -17.5191
            11  C1b C    33.8893  -17.6016
            12  C1z C    39.7667  -19.6063
            13  N2x N    38.9000  -21.5929
            14  C1y C    34.6783  -24.2100
            15  C6a C    31.2617  -20.2604
            16  C6a C    33.9062  -16.2721
            17  C1y C    40.7691  -20.4958
            18  C1b C    39.7611  -18.2552
            19  C1a C    41.0410  -18.9538
            20  C2y C    40.2285  -21.7170
            21  O6a O    31.3324  -21.4903
            22  O6a O    30.0348  -19.4410
            23  O6a O    33.2415  -15.0713
            24  O6a O    35.0723  -15.6149
            25  C1b C    42.1033  -20.4902
            26  C6a C    40.9215  -17.5847
            27  C2x C    40.7297  -22.9553
            28  C1y C    34.0586  -25.4160
            29  N2x N    35.9899  -24.4080
            30  C1b C    42.7625  -19.3241
            31  O6a O    40.9215  -16.2561
            32  O6a O    42.0807  -18.2495
            33  C2y C    40.1946  -24.1879
            34  C1z C    35.0216  -26.3392
            35  C1b C    32.7470  -25.6293
            36  C2y C    36.2034  -25.7310
            37  C6a C    44.1023  -19.3128
            38  C1z C    40.7748  -25.4105
            39  N2x N    38.8716  -24.3742
            40  C1b C    35.0103  -27.6792
            41  C6a C    32.2798  -26.8732
            42  C2y C    37.4314  -26.1868
            43  O6a O    44.7605  -18.1536
            44  O6a O    44.7773  -20.4732
            45  C1y C    39.8006  -26.3168
            46  C1a C    42.1251  -25.4447
            47  C2y C    38.6300  -25.6858
            48  C1b C    33.8397  -28.3485
            49  O6a O    30.9682  -27.0990
            50  O6a O    33.1239  -27.9039
            51  C1b C    39.8076  -27.5497
            52  C6a C    33.8342  -29.6940
            53  C1b C    41.1516  -28.2030
            54  O6a O    32.6794  -30.3531
            55  O6a O    34.9820  -30.3644
            56  C6a C    41.1053  -29.6053
            57  O6a O    40.2731  -30.4319
            58  O6a O    42.5369  -30.2186
            59  Z   Co   37.3521  -23.0463 #+
            60  C1a C    36.2479  -28.1999
            61  C1a C    33.5191  -22.4461
            62  C1a C    37.4587  -27.5369
            63  C1a C    37.4600  -18.4358
            64  C1a C    41.4374  -26.5725
BOND        68
            1     5   9 1 #Up
            2     5  10 1 #Down
            3     6  11 1
            4     7  12 1
            5     7  13 2
            6     8  14 1
            7     9  15 1
            8    11  16 1
            9    12  17 1
            10   12  18 1 #Up
            11   12  19 1 #Down
            12   13  20 1
            13   15  21 1
            14   15  22 2
            15   16  23 1
            16   16  24 2
            17   17  25 1 #Down
            18   18  26 1
            19   20  27 2
            20   14  28 1
            21   14  29 1
            22   25  30 1
            23   26  31 1
            24   26  32 2
            25   27  33 1
            26   28  34 1
            27   28  35 1 #Up
            28   29  36 2
            29   30  37 1
            30   33  38 1
            31   33  39 2
            32   34  40 1 #Down
            33   35  41 1
            34   36  42 1
            35   37  43 1
            36   37  44 2
            37   38  45 1
            38   38  46 1
            39   39  47 1
            40   40  48 1
            41   41  49 1
            42   41  50 2
            43   45  51 1 #Down
            44   48  52 1
            45   51  53 1
            46   52  54 1
            47   52  55 2
            48   53  56 1
            49   56  57 1
            50   56  58 2
            51    5   8 1
            52   17  20 1
            53   34  36 1
            54   42  47 2
            55   45  47 1
            56    1   2 1
            57    1   3 2
            58   34  60 1 #Up
            59    1   4 1
            60    2   5 1
            61    4  59 1
            62    8  61 1 #Down
            63    2   6 1 #Down
            64   42  62 1
            65    3   7 1
            66    3  63 1
            67    4   8 1
            68   38  64 1
///
ENTRY       C05774                      Compound
NAME        Cobinamide;
            Cob(I)inamide
FORMULA     C48H72CoN11O8
MASS        989.4897
REACTION    R04975 R07268
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      2.5.1.17
DBLINKS     PubChem: 8069
            ChEBI: 28956
            PDB-CCD: CBY
ATOM        68
            1   Z   Co   37.8635  -20.9623
            2   N1y N    36.4665  -19.6263
            3   N2x N    36.4605  -22.4385
            4   N2x N    39.3275  -19.6689
            5   N2x N    39.2909  -22.4019
            6   C1z C    35.1673  -19.8398
            7   C2y C    36.6862  -18.3453
            8   C1y C    35.1673  -22.2494
            9   C2y C    36.6740  -23.7377
            10  C2y C    39.0469  -18.3818
            11  C2y C    40.6329  -19.7910
            12  C2y C    39.0592  -23.6888
            13  C2y C    40.6024  -22.2310
            14  C1z C    34.5694  -18.6503
            15  C1a C    33.8802  -20.1752
            16  C1y C    35.5149  -17.7292
            17  C2y C    37.8757  -17.8939
            18  C1y C    34.5694  -23.4205
            19  C1z C    35.5149  -24.3416
            20  C2y C    37.8757  -24.1953
            21  C1z C    40.1876  -17.7230
            22  C1y C    41.1636  -18.5893
            23  C2x C    41.1270  -21.0111
            24  C1y C    40.2058  -24.3172
            25  C1z C    41.1698  -23.4145
            26  C1b C    32.2140  -18.7781
            27  C1a C    34.2218  -17.3754
            28  C1b C    35.5393  -16.4177
            29  C1a C    37.8697  -16.5641
            30  C1b C    33.2824  -23.6402
            31  C1b C    35.5027  -25.6531
            32  C1a C    37.3254  -27.1910
            33  C1a C    37.8697  -25.5129
            34  C1b C    40.1816  -16.3994
            35  C1a C    38.5627  -15.0076
            36  C1b C    42.4811  -18.5831
            37  C1b C    40.3401  -25.6287
            38  C1a C    42.3685  -22.3789
            39  C1a C    41.6577  -24.6588
            40  C5a C    31.1413  -17.5035
            41  C1b C    34.4109  -15.7527
            42  C5a C    32.8248  -24.8663
            43  C1b C    34.3499  -26.3119
            44  C5a C    41.3161  -15.7345
            45  C1b C    43.1279  -17.4424
            46  C1b C    41.5358  -26.1716
            47  N1a N    29.7659  -17.4973
            48  O5a O    31.6024  -16.3110
            49  C5a C    34.4231  -14.4413
            50  N1a N    31.5316  -25.0736
            51  O5a O    33.6483  -25.8727
            52  C5a C    34.3437  -27.6295
            53  N1a N    41.3100  -14.4229
            54  O5a O    42.4569  -16.3932
            55  C5a C    44.4393  -17.4364
            56  C5a C    41.6577  -27.4770
            57  N1a N    33.2945  -13.7703
            58  O5a O    35.5699  -13.7946
            59  N1b N    33.2152  -28.2823
            60  O5a O    35.4723  -28.2945
            61  N1a N    45.0920  -16.2956
            62  O5a O    45.1042  -18.5771
            63  N1a N    40.5902  -28.2274
            64  O5a O    42.8716  -28.0199
            65  C1b C    33.2152  -29.6426
            66  C1c C    32.0319  -30.3318
            67  C1a C    30.8607  -29.6486
            68  O1a O    32.0319  -31.6860
BOND        72
            1     1   2 1
            2     2   6 1
            3     2   7 1
            4     3   8 1
            5     3   9 2
            6     4  10 2
            7     4  11 1
            8     5  12 1
            9     5  13 2
            10    6  14 1
            11    6  15 1 #Down
            12    7  16 1
            13    7  17 2
            14    8  18 1
            15    9  19 1
            16    9  20 1
            17   10  21 1
            18   11  22 1
            19   11  23 2
            20   12  24 1
            21   13  25 1
            22   14  26 1 #Up
            23   14  27 1 #Down
            24   16  28 1 #Down
            25   17  29 1
            26   18  30 1 #Up
            27   19  31 1 #Down
            28   19  32 1 #Up
            29   20  33 1
            30   21  34 1 #Up
            31   21  35 1 #Down
            32   22  36 1 #Down
            33   24  37 1 #Down
            34   25  38 1
            35   25  39 1
            36   26  40 1
            37   28  41 1
            38   30  42 1
            39   31  43 1
            40   34  44 1
            41   36  45 1
            42   37  46 1
            43   40  47 1
            44   40  48 2
            45   41  49 1
            46   42  50 1
            47   42  51 2
            48   43  52 1
            49   44  53 1
            50   44  54 2
            51   45  55 1
            52   46  56 1
            53   49  57 1
            54   49  58 2
            55   52  59 1
            56   52  60 2
            57   55  61 1
            58   55  62 2
            59   56  63 1
            60   56  64 2
            61   59  65 1
            62   65  66 1
            63   66  67 1 #Down
            64   66  68 1
            65    6   8 1
            66   10  17 1
            67   12  20 2
            68   13  23 1
            69   14  16 1
            70   18  19 1
            71   21  22 1
            72   24  25 1
///
ENTRY       C05775                      Compound
NAME        alpha-Ribazole;
            N1-(alpha-D-Ribosyl)-5,6-dimethylbenzimidazole
FORMULA     C14H18N2O4
MASS        278.1267
REACTION    R04594 R05223
PATHWAY     ko00740  Riboflavin metabolism
            ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.8.26        3.1.3.73
DBLINKS     CAS: 132-13-8
            PubChem: 8070
            ChEBI: 10329
            3DMET: B05111
            NIKKAJI: J10.013G
ATOM        20
            1   O2x O    19.8669  -14.0882
            2   C1y C    20.3186  -15.4133
            3   C1y C    21.7185  -15.3932
            4   C1y C    22.1319  -14.0556
            5   C1y C    20.9876  -13.2491
            6   C8y C    15.8900  -17.3600
            7   C8y C    15.8900  -18.7600
            8   C8x C    17.1024  -19.4600
            9   C8y C    18.3149  -18.7600
            10  C8y C    18.3149  -17.3600
            11  C8x C    17.1024  -16.6600
            12  N5x N    19.6464  -19.1926
            13  C8x C    20.4693  -18.0600
            14  N4y N    19.6464  -16.9274
            15  O1a O    22.5541  -16.5093
            16  O1a O    23.4420  -13.6091
            17  C1b C    20.9670  -11.8304
            18  O1a O    19.7698  -11.1618
            19  C1a C    14.6776  -16.6600
            20  C1a C    14.6776  -19.4600
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    9  12 1
            13   12  13 2
            14   13  14 1
            15   10  14 1
            16    2  14 1 #Up
            17    3  15 1 #Up
            18    4  16 1 #Up
            19    5  17 1 #Down
            20   17  18 1
            21    6  19 1
            22    7  20 1
///
ENTRY       C05776                      Compound
NAME        Vitamin B12;
            Cobalamin (III);
            Cob(III)alamin
FORMULA     C62H88CoN13O14PR
REMARK      Same as: D00191
PATHWAY     ko02010  ABC transporters
DBLINKS     PubChem: 8071
            ChEBI: 28911
            NIKKAJI: J203.514F
ATOM        92
            1   Z   Co   23.0566  -15.4147 #+
            2   N2x N    21.7276  -14.1535
            3   N1y N    21.7276  -16.8112
            4   N2x N    24.4304  -14.1985
            5   N2x N    24.4004  -16.7811
            6   N5x N    25.1704  -25.5382
            7   C1z C    20.5041  -14.3485
            8   C2y C    21.9454  -12.9373
            9   C1y C    20.5041  -16.6309
            10  C2y C    21.9303  -18.0348
            11  C2y C    24.1676  -12.9747
            12  C2y C    25.6766  -14.3111
            13  C2y C    24.1827  -17.9897
            14  C2y C    25.6466  -16.6159
            15  C8y C    26.3341  -25.9061
            16  C8x C    24.4571  -26.5293
            17  C1z C    19.9408  -13.2299
            18  C1a C    19.2877  -14.6790
            19  C1y C    20.8343  -12.3590
            20  C2y C    23.0640  -12.5169
            21  C1y C    19.9408  -17.7345
            22  C1z C    20.8343  -18.6130
            23  C2y C    23.0640  -18.4702
            24  C1z C    25.2488  -12.3590
            25  C1y C    26.1722  -13.1774
            26  C2x C    26.1347  -15.4598
            27  C1y C    25.2638  -18.5830
            28  C1z C    26.1722  -17.7345
            29  C8y C    26.3265  -27.1299
            30  C8x C    27.3852  -25.3055
            31  N4y N    25.1704  -27.5127
            32  C1b C    17.0922  -13.2225
            33  C1a C    19.6105  -12.0213
            34  C1b C    20.8568  -11.1204
            35  C1a C    23.0566  -11.2630
            36  C1b C    18.6045  -17.8621
            37  C1b C    20.4693  -20.8242
            38  C1a C    21.7331  -21.3707
            39  C1a C    23.0566  -19.7090
            40  C1b C    25.2412  -11.1054
            41  C1a C    23.8374  -10.0064
            42  C1b C    27.4184  -13.1700
            43  C1b C    25.3914  -19.8216
            44  C1a C    27.3733  -17.4193
            45  C1a C    26.6300  -18.9056
            46  C8x C    27.3852  -27.7380
            47  C8y C    28.4438  -25.9061
            48  C1y C    19.5786  -29.6958
            49  C5a C    16.4841  -12.1489
            50  C1b C    19.7908  -10.4973
            51  C5a C    18.1690  -19.0108
            52  C1b C    19.2481  -21.1673
            53  C5a C    26.3148  -10.4823
            54  C1b C    28.0191  -12.0888
            55  C1b C    26.8675  -20.1921
            56  C8y C    28.4438  -27.1299
            57  C1a C    29.5023  -25.3055
            58  C1y C    19.2107  -28.5247
            59  O2x O    18.5199  -30.2965
            60  N1a N    15.2453  -12.1339
            61  O5a O    17.1072  -11.0827
            62  C5a C    19.8058   -9.2511
            63  N1a N    16.9454  -19.2135
            64  O5a O    18.9500  -19.9568
            65  C5a C    19.2407  -22.4136
            66  N1a N    26.3074   -9.2361
            67  O5a O    27.3960  -11.0978
            68  C5a C    29.2653  -12.0814
            69  C5a C    27.2677  -21.5633
            70  C1a C    29.5023  -27.7380
            71  C1y C    17.9795  -28.5097
            72  O1a O    19.9389  -27.5487
            73  C1y C    17.6041  -29.6658
            74  N1a N    18.7323   -8.6277
            75  O5a O    20.8868   -8.6428
            76  N1b N    18.1671  -23.0367
            77  O5a O    20.2993  -23.0443
            78  N1a N    29.8810  -11.0002
            79  O5a O    29.8958  -13.1624
            80  N1a N    26.2542  -22.2766
            81  O5a O    28.4087  -22.0815
            82  O2b O    17.2736  -27.5112
            83  C1b C    16.3503  -30.0862
            84  C1b C    18.1671  -24.3206
            85  P1b P    15.9148  -26.9106
            86  O1a O    16.0951  -31.3775
            87  C1c C    17.0485  -24.9661
            88  O2b O    17.0559  -26.2500
            89  O1c O    14.7738  -26.2500 #-
            90  O1c O    14.9839  -27.8415
            91  C1a C    15.9449  -24.3206
            92  R   R    28.1189  -14.8424
BOND        99
            1     1   3 1
            2     2   7 1
            3     2   8 2
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     4  12 2
            8     5  13 2
            9     5  14 1
            10    6  15 1
            11    6  16 2
            12    7  17 1
            13    7  18 1 #Down
            14    8  19 1
            15    8  20 1
            16    9  21 1
            17   10  22 1
            18   10  23 2
            19   11  24 1
            20   12  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 1
            24   15  29 2
            25   15  30 1
            26   16  31 1
            27   17  32 1 #Up
            28   17  33 1 #Down
            29   19  34 1 #Down
            30   20  35 1
            31   21  36 1 #Up
            32   22  37 1 #Down
            33   22  38 1 #Up
            34   23  39 1
            35   24  40 1 #Up
            36   24  41 1 #Down
            37   25  42 1 #Down
            38   27  43 1 #Down
            39   28  44 1
            40   28  45 1
            41   29  46 1
            42   30  47 2
            43   48  31 1 #Up
            44   32  49 1
            45   34  50 1
            46   36  51 1
            47   37  52 1
            48   40  53 1
            49   42  54 1
            50   43  55 1
            51   46  56 2
            52   47  57 1
            53   48  58 1
            54   48  59 1
            55   49  60 1
            56   49  61 2
            57   50  62 1
            58   51  63 1
            59   51  64 2
            60   52  65 1
            61   53  66 1
            62   53  67 2
            63   54  68 1
            64   55  69 1
            65   56  70 1
            66   58  71 1
            67   58  72 1 #Up
            68   73  59 1
            69   62  74 1
            70   62  75 2
            71   65  76 1
            72   65  77 2
            73   68  78 1
            74   68  79 2
            75   69  80 1
            76   69  81 2
            77   71  82 1 #Up
            78   73  83 1 #Down
            79   76  84 1
            80   82  85 1
            81   83  86 1
            82   84  87 1
            83   85  88 1
            84   85  89 1
            85   85  90 2
            86   87  91 1 #Down
            87    7   9 1
            88   11  20 2
            89   13  23 1
            90   14  26 2
            91   17  19 1
            92   21  22 1
            93   24  25 1
            94   27  28 1
            95   29  31 1
            96   47  56 1
            97   71  73 1
            98   87  88 1
            99    1  92 1
///
ENTRY       C05777                      Compound
NAME        Coenzyme F430;
            Factor F430
FORMULA     C42H51N6NiO13
MASS        905.2868
REACTION    R03951
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     CAS: 73145-13-8
            PubChem: 8072
            ChEBI: 28265
            3DMET: B05112
            NIKKAJI: J1.996.004H
ATOM        62
            1   N2x N    24.6446  -21.1050
            2   N1y N    26.7588  -23.4210
            3   N2x N    28.8730  -21.1050
            4   N2x N    26.7588  -18.7890
            5   C2y C    25.6564  -24.2222
            6   C1y C    26.0777  -25.5182
            7   C1y C    27.4404  -25.5180
            8   C2y C    27.8614  -24.2220
            9   C2y C    29.6900  -22.2301
            10  C1y C    31.0124  -21.8008
            11  C1z C    31.0128  -20.4104
            12  C1z C    29.6906  -19.9804
            13  C2x C    29.3350  -23.5547
            14  C1y C    27.8896  -17.9674
            15  C1y C    27.4576  -16.6382
            16  C1z C    26.0600  -16.6382
            17  C2y C    25.6281  -17.9674
            18  C1y C    23.8421  -20.0003
            19  C1y C    22.5434  -20.4222
            20  C1y C    22.5434  -21.7876
            21  C2y C    23.8420  -22.2096
            22  C1x C    28.9857  -18.3757
            23  C2y C    24.1969  -23.5343
            24  C1x C    24.1970  -18.6756
            25  C1x C    21.5738  -22.7573
            26  C1x C    21.9286  -24.0819
            27  C5x C    23.2533  -24.4369
            28  N1x N    30.0454  -18.6557
            29  C5x C    31.4168  -18.6557
            30  C1x C    32.2004  -19.7247
            31  C1a C    32.3375  -20.7653
            32  C1b C    31.9821  -22.7704
            33  C1b C    33.3535  -22.7704
            34  C6a C    34.0391  -23.9581
            35  O6a O    35.4105  -23.9581
            36  C1b C    28.6280  -26.2037
            37  C6a C    28.6280  -27.5751
            38  O6a O    27.4404  -28.2608
            39  O6a O    29.8157  -28.2608
            40  O6a O    33.3535  -25.1457
            41  O5x O    32.1025  -17.4681
            42  C1b C    24.8901  -26.2039
            43  C1b C    24.8901  -27.5753
            44  C6a C    23.7024  -28.2610
            45  O6a O    22.3778  -27.9061
            46  O6a O    23.7024  -29.6323
            47  O5x O    23.6082  -25.7615
            48  C1b C    21.3558  -19.7366
            49  C6a C    20.1681  -20.4222
            50  O6a O    18.9805  -19.7366
            51  O6a O    20.1681  -21.7936
            52  C1b C    25.7051  -15.3135
            53  C1a C    24.7353  -16.2833
            54  C5a C    26.6747  -14.3439
            55  O5a O    28.0461  -14.3439
            56  N1a N    25.9891  -13.1562
            57  C1b C    28.4272  -15.6685
            58  C1b C    29.7519  -16.0234
            59  C6a C    30.4376  -14.8358
            60  O6a O    31.8089  -14.8358
            61  O6a O    29.7519  -13.6481
            62  Z   Ni   26.6902  -21.0897 #+
BOND        68
            1     2   5 1
            2     5   6 1
            3     6   7 1
            4     7   8 1
            5     2   8 1
            6     3   9 2
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10    3  12 1
            11    9  13 1
            12    8  13 2
            13    4  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17    4  17 2
            18    1  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22    1  21 2
            23   12  22 1 #Down
            24   14  22 1 #Down
            25   21  23 1
            26   23   5 2
            27   18  24 1 #Up
            28   24  17 1
            29   20  25 1 #Up
            30   25  26 1
            31   26  27 1
            32   23  27 1
            33   12  28 1 #Up
            34   28  29 1
            35   11  30 1 #Up
            36   30  29 1
            37   11  31 1 #Down
            38   10  32 1 #Down
            39   32  33 1
            40   33  34 1
            41   34  35 2
            42    7  36 1 #Up
            43   36  37 1
            44   37  38 2
            45   37  39 1
            46   34  40 1
            47   29  41 2
            48    6  42 1 #Down
            49   42  43 1
            50   43  44 1
            51   44  45 1
            52   44  46 2
            53   27  47 2
            54   19  48 1 #Down
            55   48  49 1
            56   49  50 1
            57   49  51 2
            58   16  52 1 #Up
            59   16  53 1 #Down
            60   52  54 1
            61   54  55 2
            62   54  56 1
            63   15  57 1 #Down
            64   57  58 1
            65   58  59 1
            66   59  60 1
            67   59  61 2
            68    2  62 1
///
ENTRY       C05778                      Compound
NAME        Sirohydrochlorin
FORMULA     C42H46N4O16
MASS        862.2909
REACTION    R02864 R03947 R03950 R05807
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.76        2.1.1.107       4.99.1.3        4.99.1.4
DBLINKS     CAS: 65207-12-7
            PubChem: 8073
            ChEBI: 18023
            KNApSAcK: C00007315
            3DMET: B01893
            NIKKAJI: J18.481K
ATOM        62
            1   C8y C     1.6759    0.8310
            2   C1y C     1.9655    1.5241
            3   C8x C     1.9793    0.1448
            4   N5x N     0.9310    0.8862
            5   C1z C     1.3897    2.0103
            6   C1b C     2.7138    1.5448
            7   C8y C     1.6931   -0.5586
            8   C8y C     0.7552    1.6138
            9   C1b C     2.0035    2.4621
            10  C1a C     0.8517    2.5517
            11  C1b C     3.0690    2.2034
            12  C1z C     2.0310   -1.2241
            13  N4x N     0.9517   -0.6724
            14  C8x C     0.0828    1.8793
            15  C6a C     1.9241    3.2103
            16  C6a C     3.8172    2.2207
            17  C1y C     1.4966   -1.7586
            18  C1b C     2.3828   -1.8966
            19  C1a C     2.5655   -0.6828
            20  C8y C     0.8310   -1.4138
            21  C8y C    -0.5931    1.6069
            22  O6a O     2.5276    3.6483
            23  O6a O     1.2310    3.5069
            24  O6a O     4.1793    2.8862
            25  O6a O     4.2103    1.5862
            26  C1b C     1.1379   -2.4138
            27  C6a C     3.1310   -1.9207
            28  C8x C     0.1690   -1.7138
            29  C8y C    -1.2690    1.9379
            30  N4x N    -0.7000    0.8621
            31  C1b C     1.5207   -3.0586
            32  O6a O     3.4759   -2.5966
            33  O6a O     3.5345   -1.2862
            34  C8y C    -0.5207   -1.4724
            35  C8y C    -1.7862    1.4000
            36  C1b C    -1.4621    2.6690
            37  C8y C    -1.4379    0.7310
            38  C6a C     1.1586   -3.7103
            39  C8y C    -1.1759   -1.8345
            40  N5x N    -0.6586   -0.7345
            41  C1b C    -2.5138    1.6069
            42  C6a C    -2.1517    2.9655
            43  C8x C    -1.7724    0.0345
            44  O6a O     1.5414   -4.3552
            45  O6a O     0.4069   -3.7172
            46  C8y C    -1.7241   -1.3172
            47  C1b C    -1.1655   -2.5862
            48  C8y C    -1.4069   -0.6379
            49  C1b C    -3.0966    1.1310
            50  O6a O    -2.7552    2.5207
            51  O6a O    -2.2310    3.7138
            52  C1b C    -2.4724   -1.3483
            53  C6a C    -1.8103   -2.9690
            54  C6a C    -3.7966    1.4000
            55  C1b C    -2.8241   -2.0138
            56  O6a O    -1.7966   -3.7207
            57  O6a O    -2.4655   -2.6034
            58  O6a O    -4.3828    0.9310
            59  O6a O    -3.9069    2.1414
            60  C6a C    -3.5724   -2.0414
            61  O6a O    -3.9207   -2.7069
            62  O6a O    -3.9655   -1.4034
BOND        66
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 2
            7     4   8 1
            8     5   9 1 #Up
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   12  19 1 #Down
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   16  25 2
            25   17  26 1 #Down
            26   18  27 1
            27   20  28 2
            28   21  29 2
            29   21  30 1
            30   26  31 1
            31   27  32 1
            32   27  33 2
            33   28  34 1
            34   29  35 1
            35   29  36 1
            36   30  37 1
            37   31  38 1
            38   34  39 1
            39   34  40 2
            40   35  41 1
            41   36  42 1
            42   37  43 1
            43   38  44 1
            44   38  45 2
            45   39  46 2
            46   39  47 1
            47   40  48 1
            48   41  49 1
            49   42  50 1
            50   42  51 2
            51   46  52 1
            52   47  53 1
            53   49  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 2
            57   54  58 1
            58   54  59 2
            59   55  60 1
            60   60  61 1
            61   60  62 2
            62    5   8 1
            63   17  20 1
            64   35  37 2
            65   43  48 2
            66   46  48 1
///
ENTRY       C05779                      Compound
NAME        Apoferritin
REACTION    R04155
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     PubChem: 8074
///
ENTRY       C05780                      Compound
NAME        Apotransferrin
REACTION    R04124
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     PubChem: 8075
///
ENTRY       C05781                      Compound
NAME        Oxyhemoglobin
REACTION    R03682
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     PubChem: 8076
            ChEBI: 7861
            NIKKAJI: J300.910F
///
ENTRY       C05782                      Compound
NAME        Myoglobin
REACTION    R04977
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     PubChem: 8077
            ChEBI: 7044
            NIKKAJI: J300.906H
///
ENTRY       C05783                      Compound
NAME        Cytochrome a
REACTION    R00312
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     PubChem: 8078
///
ENTRY       C05784                      Compound
NAME        Catalase
REACTION    R00313
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     PubChem: 8079
///
ENTRY       C05785                      Compound
NAME        Peroxidase
REACTION    R00314
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     CAS: 9003-99-0
            PubChem: 8080
            NIKKAJI: J209.236K
///
ENTRY       C05786                      Compound
NAME        (3Z)-Phycocyanobilin
FORMULA     C33H38N4O6
MASS        586.2791
REACTION    R04978 R05040 R05817
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.3.7.5
DBLINKS     PubChem: 8081
            ChEBI: 15617
            3DMET: B01894
            NIKKAJI: J2.759.269D
ATOM        43
            1   C8y C    11.7543   -8.4374
            2   C8y C    12.4267   -8.9236
            3   C2b C    11.0405   -8.8512
            4   N4x N    12.0026   -7.6443
            5   C8y C    13.1026   -8.4305
            6   C1b C    12.4302   -9.7477
            7   C2y C    10.3267   -8.4408
            8   C8y C    12.8440   -7.6305
            9   C1a C    13.8888   -8.6822
            10  C2y C     9.6578   -8.9270
            11  N2x N    10.1233   -7.6236
            12  C2b C    13.2578   -6.9098
            13  C2y C     8.9819   -8.4339
            14  C1b C     9.6578   -9.7512
            15  C2y C     9.2440   -7.6408
            16  C2y C    12.8371   -6.1891
            17  C1a C     8.1957   -8.6857
            18  C1b C     8.9474  -10.1650
            19  C2b C     8.8267   -6.9133
            20  C2y C    13.0888   -5.3995
            21  N1x N    12.0026   -6.1891
            22  C6a C     8.9474  -10.9891
            23  C2y C     9.2474   -6.1960
            24  C1y C    12.4164   -4.9201
            25  C2b C    13.8716   -5.1408
            26  C5x C    11.7578   -5.3995
            27  O6a O     8.2336  -11.4029
            28  O6a O     9.6612  -11.3995
            29  C2y C     8.9957   -5.4064
            30  N1x N    10.0784   -6.1960
            31  C1a C    12.4164   -4.0926
            32  C1a C    14.4888   -5.6926
            33  O5x O    11.2819   -4.7926
            34  C2y C     9.6647   -4.9236
            35  C1a C     8.2164   -5.1443
            36  C5x C    10.3302   -5.4064
            37  C1b C     9.6681   -4.0960
            38  O5x O    10.7853   -4.7650
            39  C1a C    10.3853   -3.6891
            40  C1b C    13.1464  -10.1571
            41  C6a C    13.1499  -10.9821
            42  O6a O    13.8661  -11.3916
            43  O6a O    12.4372  -11.3977
BOND        46
            1     2   5 1
            2     2   6 1
            3     3   7 2
            4     4   8 1
            5     5   9 1
            6     7  10 1
            7     7  11 1
            8     8  12 1
            9    10  13 2
            10   10  14 1
            11   11  15 2
            12   12  16 2
            13   13  17 1
            14   14  18 1
            15   15  19 1
            16   16  20 1
            17   16  21 1
            18   18  22 1
            19   19  23 2
            20   20  24 1
            21   20  25 2
            22   21  26 1
            23   22  27 1
            24   22  28 2
            25   23  29 1
            26   23  30 1
            27   24  31 1 #Down
            28   25  32 1
            29   26  33 2
            30   29  34 2
            31   29  35 1
            32   30  36 1
            33   34  37 1
            34   36  38 2
            35   37  39 1
            36    5   8 2
            37   13  15 1
            38   24  26 1
            39   34  36 1
            40    6  40 1
            41    1   2 2
            42   40  41 1
            43    1   3 1
            44   41  42 2
            45    1   4 1
            46   41  43 1
///
ENTRY       C05787                      Compound
NAME        Bilirubin beta-diglucuronide;
            Bilirubin-bisglucuronoside
FORMULA     C45H52N4O18
MASS        936.3277
REACTION    R00062 R02389 R04979
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.-.-.-         2.4.1.17        2.4.1.95        3.2.1.31
DBLINKS     CAS: 17459-92-6
            PubChem: 8082
            ChEBI: 18392
            3DMET: B01895
            NIKKAJI: J345.141K
ATOM        67
            1   C1y C    22.3715  -12.4128
            2   C1y C    21.6880  -13.6175
            3   C1y C    22.3874  -14.8160
            4   C1y C    23.7716  -14.8062
            5   C1y C    24.4624  -13.6016
            6   O2x O    23.7620  -12.4066
            7   O7a O    25.8502  -13.5948
            8   O1a O    21.7054  -16.0288
            9   C6a C    21.6751  -11.2153
            10  O1a O    20.3002  -13.6259
            11  O1a O    24.4766  -16.0098
            12  O6a O    22.3595  -10.0110
            13  O6a O    20.2874  -11.2224
            14  C1y C    35.4903  -14.5724
            15  C1y C    36.1853  -13.3701
            16  C1y C    35.4830  -12.1621
            17  C1y C    34.0988  -12.1668
            18  C1y C    33.4109  -13.3760
            19  O2x O    34.0998  -14.5736
            20  O7a O    32.0230  -13.3777
            21  O1a O    36.1767  -10.9590
            22  C6a C    36.1892  -15.7723
            23  O1a O    37.5731  -13.3667
            24  O1a O    33.4053  -10.9676
            25  O6a O    35.4935  -16.9742
            26  O6a O    37.5771  -15.7704
            27  C2y C    34.8544  -21.0211
            28  C2y C    35.9241  -21.8281
            29  N1x N    35.3025  -19.7527
            30  C2y C    37.0354  -21.0583
            31  C5x C    36.6413  -19.7823
            32  C2y C    23.1597  -21.0686
            33  C2y C    22.0704  -21.8583
            34  N1x N    22.7445  -19.7884
            35  C2y C    20.9015  -21.1315
            36  C1a C    22.0542  -23.2442
            37  C5x C    21.3341  -19.8560
            38  O5x O    20.7638  -18.6015
            39  C8y C    30.3383  -21.0510
            40  C8y C    30.7453  -19.7734
            41  C1b C    28.9722  -21.7370
            42  N4x N    31.4199  -21.8303
            43  C8y C    32.0872  -19.7734
            44  C1b C    30.3908  -18.4669
            45  C8y C    27.6362  -21.0510
            46  C8y C    32.5013  -21.0510
            47  C1a C    32.7498  -18.6034
            48  C1b C    30.7396  -17.1602
            49  C8y C    27.2151  -19.7850
            50  N4x N    26.5466  -21.8490
            51  C2b C    33.6540  -21.7195
            52  C7a C    30.3791  -15.8418
            53  C8y C    25.8852  -19.7850
            54  C1b C    27.5593  -18.4844
            55  C8y C    25.4593  -21.0510
            56  O6a O    29.5987  -15.8534
            57  C1a C    25.2050  -18.6150
            58  C1b C    27.2034  -17.1778
            59  C2b C    24.3067  -21.7370
            60  C7a C    27.5407  -15.8708
            61  O6a O    28.4099  -15.8534
            62  C2b C    35.8937  -23.2155
            63  C2a C    37.0792  -23.9391
            64  C2b C    19.5786  -21.5528
            65  C2a C    19.2856  -22.9079
            66  C1a C    38.3466  -21.5141
            67  O5x O    37.4826  -18.6768
BOND        72
            1    16  17 1
            2    17  18 1
            3    18  19 1
            4    32  33 1
            5    32  34 1
            6    33  35 2
            7    33  36 1
            8    34  37 1
            9    37  38 2
            10   35  37 1
            11   19  14 1
            12    3   4 1
            13   18  20 1 #Up
            14    2  10 1 #Down
            15   16  21 1 #Up
            16    4   5 1
            17   14  22 1 #Up
            18    4  11 1 #Down
            19   15  23 1 #Down
            20    5   6 1
            21   17  24 1 #Down
            22    9  12 1
            23   22  25 1
            24    6   1 1
            25   22  26 2
            26    9  13 2
            27    5   7 1 #Up
            28    1   2 1
            29    3   8 1 #Up
            30   27  28 1
            31   27  29 1
            32   28  30 2
            33   39  40 2
            34   39  41 1
            35   39  42 1
            36   40  43 1
            37   40  44 1
            38   41  45 1
            39   42  46 1
            40   43  47 1
            41   44  48 1
            42   45  49 2
            43   45  50 1
            44   46  51 1
            45   48  52 1
            46   49  53 1
            47   49  54 1
            48   50  55 1
            49   52  20 1
            50   52  56 2
            51   53  57 1
            52   54  58 1
            53   55  59 1
            54   58  60 1
            55   59  32 2
            56   60   7 1
            57   60  61 2
            58   43  46 2
            59   53  55 2
            60   51  27 2
            61   29  31 1
            62   28  62 1
            63   30  31 1
            64   62  63 2
            65    2   3 1
            66   35  64 1
            67    1   9 1 #Up
            68   64  65 2
            69   14  15 1
            70   30  66 1
            71   15  16 1
            72   31  67 2
///
ENTRY       C05788                      Compound
NAME        Urobilinogens
DBLINKS     PubChem: 8083
///
ENTRY       C05789                      Compound
NAME        L-Urobilinogen;
            L-Stercobilinogen;
            Stercobilinogen
FORMULA     C33H48N4O6
MASS        596.3574
REACTION    R06255 R06257
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     PubChem: 8084
            ChEBI: 6320
            3DMET: B05113
            NIKKAJI: J37.259E
ATOM        43
            1   C8y C    15.6000  -16.0102
            2   C8y C    15.3505  -15.2254
            3   C1b C    16.3125  -16.4249
            4   N4x N    14.9400  -16.4933
            5   C8y C    14.5254  -15.2254
            6   C1b C    15.7531  -14.5130
            7   C8y C    17.0289  -16.0102
            8   C8y C    14.2638  -16.0102
            9   C1a C    14.1069  -14.5049
            10  C1b C    15.3425  -13.8127
            11  C8y C    17.2825  -15.2214
            12  N4x N    17.7012  -16.4933
            13  C1b C    13.5513  -16.4289
            14  C6a C    15.3344  -12.9875
            15  C8y C    18.1116  -15.2214
            16  C1b C    16.8761  -14.5090
            17  C8y C    18.3694  -16.0102
            18  C1y C    12.8444  -16.0183
            19  O6a O    14.6180  -12.5811
            20  O6a O    16.0429  -12.5771
            21  C1a C    18.5263  -14.4969
            22  C1b C    17.2785  -13.7885
            23  C1b C    19.0737  -16.4127
            24  C1y C    12.5896  -15.2294
            25  N1x N    12.1751  -16.5053
            26  C6a C    17.2785  -12.9634
            27  C1y C    19.7941  -16.0023
            28  C1y C    11.7561  -15.2294
            29  C1b C    13.0043  -14.5090
            30  C5x C    11.5056  -16.0183
            31  O6a O    17.9910  -12.5489
            32  O6a O    16.5540  -12.5569
            33  C1y C    20.0437  -15.2094
            34  N1x N    20.4663  -16.4892
            35  C1a C    11.5445  -14.4245
            36  C1a C    12.7840  -13.7041
            37  O5x O    10.7845  -16.4249
            38  C1y C    20.8767  -15.2094
            39  C1a C    19.6332  -14.4929
            40  C5x C    21.1263  -16.0023
            41  C1b C    21.2914  -14.4929
            42  O5x O    21.8428  -16.4087
            43  C1a C    20.8728  -13.7684
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 1
            38   33  39 1
            39   34  40 1
            40   38  41 1
            41   40  42 2
            42   41  43 1
            43    5   8 2
            44   15  17 2
            45   28  30 1
            46   38  40 1
///
ENTRY       C05790                      Compound
NAME        I-Urobilinogen;
            Mesobilirubinogen;
            Urobilinogen
FORMULA     C33H44N4O6
MASS        592.3261
REACTION    R06254 R06256 R06257
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     CAS: 14684-37-8
            PubChem: 8085
            ChEBI: 29026
            3DMET: B05114
            NIKKAJI: J710.141D
ATOM        43
            1   C8y C    15.6000  -15.3727
            2   C8y C    15.3505  -14.5879
            3   C1b C    16.3125  -15.7874
            4   N4x N    14.9400  -15.8558
            5   C8y C    14.5254  -14.5879
            6   C1b C    15.7531  -13.8755
            7   C8y C    17.0289  -15.3727
            8   C8y C    14.2638  -15.3727
            9   C1a C    14.1069  -13.8674
            10  C1b C    15.3425  -13.1752
            11  C8y C    17.2825  -14.5839
            12  N4x N    17.7012  -15.8558
            13  C1b C    13.5513  -15.7914
            14  C6a C    15.3344  -12.3500
            15  C8y C    18.1116  -14.5839
            16  C1b C    16.8761  -13.8715
            17  C8y C    18.3694  -15.3727
            18  C1y C    12.8444  -15.3808
            19  O6a O    14.6180  -11.9436
            20  O6a O    16.0429  -11.9396
            21  C1a C    18.5263  -13.8594
            22  C1b C    17.2785  -13.1510
            23  C1b C    19.0737  -15.7752
            24  C2y C    12.5896  -14.5919
            25  N1x N    12.1751  -15.8678
            26  C6a C    17.2785  -12.3259
            27  C1y C    19.7941  -15.3648
            28  C2y C    11.7561  -14.5919
            29  C1b C    13.0043  -13.8715
            30  C5x C    11.5056  -15.3808
            31  O6a O    17.9910  -11.9114
            32  O6a O    16.5540  -11.9194
            33  C2y C    20.0437  -14.5719
            34  N1x N    20.4663  -15.8517
            35  C1a C    11.5445  -13.7870
            36  C1a C    12.7840  -13.0666
            37  O5x O    10.7845  -15.7874
            38  C2y C    20.8767  -14.5719
            39  C1a C    19.6332  -13.8554
            40  C5x C    21.1263  -15.3648
            41  C1b C    21.2914  -13.8554
            42  O5x O    21.8428  -15.7712
            43  C1a C    20.8728  -13.1309
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 2
            38   33  39 1
            39   34  40 1
            40   38  41 1
            41   40  42 2
            42   41  43 1
            43    5   8 2
            44   15  17 2
            45   28  30 1
            46   38  40 1
///
ENTRY       C05791                      Compound
NAME        D-Urobilinogen
FORMULA     C33H42N4O6
MASS        590.3104
REACTION    R00070 R04979 R06256
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.-.-.-         3.2.1.31
DBLINKS     PubChem: 8086
            3DMET: B05115
            NIKKAJI: J2.759.294E
ATOM        43
            1   C8y C    -0.7414   -1.0069
            2   C8y C    -0.9931   -0.2241
            3   C1b C    -0.0276   -1.4207
            4   N4x N    -1.4034   -1.4931
            5   C8y C    -1.8172   -0.2241
            6   C1b C    -0.5931    0.4897
            7   C8y C     0.6862   -1.0069
            8   C8y C    -2.0793   -1.0069
            9   C1a C    -2.2379    0.5000
            10  C1b C    -1.0000    1.1931
            11  C8y C     0.9414   -0.2172
            12  N4x N     1.3586   -1.4897
            13  C1b C    -2.7897   -1.4241
            14  C6a C    -1.0103    2.0172
            15  C8y C     1.7690   -0.2172
            16  C1b C     0.5310    0.4931
            17  C8y C     2.0276   -1.0069
            18  C1y C    -3.5034   -1.0172
            19  O6a O    -1.7241    2.4241
            20  O6a O    -0.3000    2.4310
            21  C1a C     2.1828    0.5069
            22  C1b C     0.9379    1.2138
            23  C1b C     2.7345   -1.4138
            24  C2y C    -3.7552   -0.2276
            25  N1x N    -4.1690   -1.5035
            26  C6a C     0.9345    2.0379
            27  C1y C     3.4517   -1.0000
            28  C2y C    -4.5897   -0.2276
            29  C1b C    -3.3414    0.4931
            30  C5x C    -4.8414   -1.0172
            31  O6a O     1.6483    2.4552
            32  O6a O     0.2138    2.4483
            33  C2y C     3.7034   -0.2069
            34  N1x N     4.1241   -1.4862
            35  C1a C    -4.8035    0.5828
            36  C1a C    -3.5586    1.3035
            37  O5x O    -5.5621   -1.4207
            38  C2y C     4.5379   -0.2069
            39  C1a C     3.2897    0.5103
            40  C5x C     4.7897   -1.0000
            41  C2b C     4.9483    0.5103
            42  O5x O     5.5035   -1.4069
            43  C2a C     4.5345    1.2345
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 2
            38   33  39 1
            39   34  40 1
            40   38  41 1
            41   40  42 2
            42   41  43 2
            43    5   8 2
            44   15  17 2
            45   28  30 1
            46   38  40 1
///
ENTRY       C05792                      Compound
NAME        Urobilins
DBLINKS     PubChem: 8087
///
ENTRY       C05793                      Compound
NAME        L-Urobilin;
            L-Stercobilin;
            Stercobilin
FORMULA     C33H46N4O6
MASS        594.3417
REACTION    R06255
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     CAS: 34217-90-8
            PubChem: 8088
            ChEBI: 29023
            3DMET: B05116
            NIKKAJI: J37.198J
ATOM        43
            1   C8y C    15.6000  -16.5186
            2   C8y C    15.3505  -15.7337
            3   C2b C    16.3125  -16.9332
            4   N4x N    14.9400  -17.0016
            5   C8y C    14.5254  -15.7337
            6   C1b C    15.7531  -15.0213
            7   C2y C    17.0289  -16.5186
            8   C8y C    14.2638  -16.5186
            9   C1a C    14.1069  -15.0133
            10  C1b C    15.3425  -14.3211
            11  C2y C    17.2825  -15.7297
            12  N2x N    17.7012  -17.0016
            13  C1b C    13.5513  -16.9372
            14  C6a C    15.3344  -13.4959
            15  C2y C    18.1116  -15.7297
            16  C1b C    16.8761  -15.0173
            17  C2y C    18.3694  -16.5186
            18  C1y C    12.8444  -16.5266
            19  O6a O    14.6180  -13.0894
            20  O6a O    16.0429  -13.0854
            21  C1a C    18.5263  -15.0052
            22  C1b C    17.2785  -14.2968
            23  C1b C    19.0737  -16.9211
            24  C1y C    12.5896  -15.7378
            25  N1x N    12.1751  -17.0136
            26  C6a C    17.2785  -13.4717
            27  C1y C    19.7941  -16.5106
            28  C1y C    11.7561  -15.7378
            29  C1b C    13.0043  -15.0173
            30  C5x C    11.5056  -16.5266
            31  O6a O    17.9910  -13.0572
            32  O6a O    16.5540  -13.0652
            33  C1y C    20.0437  -15.7177
            34  N1x N    20.4663  -16.9976
            35  C1a C    11.5445  -14.9329
            36  C1a C    12.7840  -14.2124
            37  O5x O    10.7845  -16.9332
            38  C1y C    20.8767  -15.7177
            39  C1a C    19.6332  -15.0013
            40  C5x C    21.1263  -16.5106
            41  C1b C    21.2914  -15.0013
            42  O5x O    21.8428  -16.9170
            43  C1a C    20.8728  -14.2768
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 1
            38   33  39 1
            39   34  40 1
            40   38  41 1
            41   40  42 2
            42   41  43 1
            43    5   8 2
            44   15  17 1
            45   28  30 1
            46   38  40 1
///
ENTRY       C05794                      Compound
NAME        Urobilin;
            I-Urobilin
FORMULA     C33H42N4O6
MASS        590.3104
REACTION    R06254
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     PubChem: 8089
            ChEBI: 36378
            3DMET: B05117
            NIKKAJI: J31.894I
ATOM        43
            1   C8y C    15.6000  -16.2061
            2   C8y C    15.3505  -15.4212
            3   C2b C    16.3125  -16.6207
            4   N4x N    14.9400  -16.6891
            5   C8y C    14.5254  -15.4212
            6   C1b C    15.7531  -14.7088
            7   C2y C    17.0289  -16.2061
            8   C8y C    14.2638  -16.2061
            9   C1a C    14.1069  -14.7008
            10  C1b C    15.3425  -14.0086
            11  C2y C    17.2825  -15.4172
            12  N2x N    17.7012  -16.6891
            13  C1b C    13.5513  -16.6247
            14  C6a C    15.3344  -13.1834
            15  C2y C    18.1116  -15.4172
            16  C1b C    16.8761  -14.7048
            17  C2y C    18.3694  -16.2061
            18  C1y C    12.8444  -16.2141
            19  O6a O    14.6180  -12.7769
            20  O6a O    16.0429  -12.7729
            21  C1a C    18.5263  -14.6927
            22  C1b C    17.2785  -13.9843
            23  C1b C    19.0737  -16.6086
            24  C2y C    12.5896  -15.4253
            25  N1x N    12.1751  -16.7011
            26  C6a C    17.2785  -13.1592
            27  C1y C    19.7941  -16.1981
            28  C2y C    11.7561  -15.4253
            29  C1b C    13.0043  -14.7048
            30  C5x C    11.5056  -16.2141
            31  O6a O    17.9910  -12.7447
            32  O6a O    16.5540  -12.7527
            33  C2y C    20.0437  -15.4052
            34  N1x N    20.4663  -16.6851
            35  C1a C    11.5445  -14.6204
            36  C1a C    12.7840  -13.8999
            37  O5x O    10.7845  -16.6207
            38  C2y C    20.8767  -15.4052
            39  C1a C    19.6332  -14.6888
            40  C5x C    21.1263  -16.1981
            41  C1b C    21.2914  -14.6888
            42  O5x O    21.8428  -16.6045
            43  C1a C    20.8728  -13.9643
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 2
            38   33  39 1
            39   34  40 1
            40   38  41 1
            41   40  42 2
            42   41  43 1
            43    5   8 2
            44   15  17 1
            45   28  30 1
            46   38  40 1
///
ENTRY       C05795                      Compound
NAME        D-Urobilin
FORMULA     C33H40N4O6
MASS        588.2948
REACTION    R00070
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     PubChem: 8090
            3DMET: B05118
            NIKKAJI: J2.759.311I
ATOM        43
            1   C8y C    15.6000  -15.7894
            2   C8y C    15.3505  -15.0046
            3   C2b C    16.3125  -16.2040
            4   N4x N    14.9400  -16.2724
            5   C8y C    14.5254  -15.0046
            6   C1b C    15.7531  -14.2922
            7   C2y C    17.0289  -15.7894
            8   C8y C    14.2638  -15.7894
            9   C1a C    14.1069  -14.2841
            10  C1b C    15.3425  -13.5919
            11  C2y C    17.2825  -15.0005
            12  N2x N    17.7012  -16.2724
            13  C1b C    13.5513  -16.2081
            14  C6a C    15.3344  -12.7667
            15  C2y C    18.1116  -15.0005
            16  C1b C    16.8761  -14.2881
            17  C2y C    18.3694  -15.7894
            18  C1y C    12.8444  -15.7975
            19  O6a O    14.6180  -12.3603
            20  O6a O    16.0429  -12.3562
            21  C1a C    18.5263  -14.2760
            22  C1b C    17.2785  -13.5677
            23  C1b C    19.0737  -16.1919
            24  C2y C    12.5896  -15.0086
            25  N1x N    12.1751  -16.2844
            26  C6a C    17.2785  -12.7426
            27  C1y C    19.7941  -15.7814
            28  C2y C    11.7561  -15.0086
            29  C1b C    13.0043  -14.2881
            30  C5x C    11.5056  -15.7975
            31  O6a O    17.9910  -12.3281
            32  O6a O    16.5540  -12.3360
            33  C2y C    20.0437  -14.9885
            34  N1x N    20.4663  -16.2684
            35  C1a C    11.5445  -14.2037
            36  C1a C    12.7840  -13.4832
            37  O5x O    10.7845  -16.2040
            38  C2y C    20.8767  -14.9885
            39  C1a C    19.6332  -14.2721
            40  C5x C    21.1263  -15.7814
            41  C2b C    21.2914  -14.2721
            42  O5x O    21.8428  -16.1879
            43  C2a C    20.8728  -13.5476
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 1
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 1
            36   30  37 2
            37   33  38 2
            38   33  39 1
            39   34  40 1
            40   38  41 1
            41   40  42 2
            42   41  43 2
            43    5   8 2
            44   15  17 1
            45   28  30 1
            46   38  40 1
///
ENTRY       C05796                      Compound
NAME        Galactan
FORMULA     (C12H20O11)n
REMARK      Same as: G10534
REACTION    R00506 R01105
PATHWAY     ko00052  Galactose metabolism
ENZYME      2.4.1.-         3.2.1.23
DBLINKS     PubChem: 8091
            ChEBI: 37165
ATOM        25
            1   C1y C     1.0414    0.0172
            2   C1y C     1.4414    0.7103
            3   O2a O     0.2379    0.0172
            4   C1y C     1.4379   -0.6862
            5   O2x O     2.2414    0.7069
            6   C1b C     1.0448    1.4034
            7   C1y C    -0.6655   -0.0276
            8   C1y C     2.2448   -0.6897
            9   O1a O     1.0345   -1.3793
            10  C1y C     2.6517    0.0103
            11  O1a O    -0.0621    1.3897
            12  O2x O    -1.0690    0.6690
            13  C1y C    -1.0690   -0.7241
            14  O1a O     2.6586   -1.2897
            15  O1a O     3.4552    0.0069
            16  C1y C    -1.8690    0.6724
            17  C1y C    -1.8759   -0.7241
            18  O1a O    -0.6552   -1.3793
            19  Z   *     4.7207    0.0034
            20  C1y C    -2.2759   -0.0241
            21  C1b C    -2.2724    1.3690
            22  O1a O    -2.2828   -1.4207
            23  O1a O    -3.0828   -0.0241
            24  O1a O    -3.3690    1.3862
            25  Z   *    -4.3379   -0.0345
BOND        26
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   20  23 1 #Up
            23   21  24 1
            24   23  25 1
            25    8  10 1
            26   17  20 1
BRACKET     1    -3.7793   -0.4793   -3.7793    0.4276
            1     4.1000    0.5000    4.1000   -0.3793
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  20  21  22  23  24
  REPEAT    1
///
ENTRY       C05797                      Compound
NAME        Pheophytin a
FORMULA     C55H74N4O5
MASS        870.5659
REACTION    R08584
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     PubChem: 8092
            ChEBI: 8108
            PDB-CCD: PHO
            3DMET: B01896
            NIKKAJI: J37.089D
ATOM        64
            1   C8y C    21.8715  -19.6097
            2   C8y C    20.6218  -20.1865
            3   N4x N    21.8586  -18.4177
            4   C8y C    22.9161  -20.2443
            5   C8y C    19.3528  -19.6161
            6   C1y C    20.6281  -21.6222
            7   C8y C    23.2750  -18.4049
            8   C8y C    23.8326  -19.2765
            9   C5x C    22.9161  -21.6222
            10  C1y C    18.5580  -20.1353
            11  N5x N    19.3464  -18.2318
            12  C7a C    21.1665  -23.2114
            13  C8x C    23.9800  -17.1617
            14  N4x N    19.3528  -15.9568
            15  C1a C    25.0118  -19.3085
            16  O5x O    23.9350  -22.6410
            17  C1y C    17.4557  -19.1483
            18  C1b C    19.1541  -21.3081
            19  C8y C    18.0198  -18.2318
            20  O7a O    20.2051  -24.0703
            21  O6a O    22.5379  -23.2051
            22  C8y C    23.2557  -15.9568
            23  C8y C    19.3528  -14.5212
            24  C8y C    18.0390  -15.9568
            25  C1a C    16.1356  -18.6933
            26  C1b C    19.1734  -26.2107
            27  C8x C    17.3853  -17.0847
            28  C1a C    21.4678  -24.9034
            29  C8y C    23.8326  -14.8223
            30  N5x N    21.8458  -15.9568
            31  C8y C    18.3274  -14.0213
            32  C8x C    20.5833  -13.8098
            33  C8y C    17.4110  -14.9186
            34  C7a C    20.4294  -26.9350
            35  C8y C    22.9161  -13.9059
            36  C1b C    24.9925  -14.2969
            37  C8y C    21.8458  -14.5212
            38  C2b C    18.3594  -12.8229
            39  C1a C    15.7767  -14.9506
            40  O7a O    20.4231  -28.3577
            41  O6a O    21.1665  -26.0890
            42  C1a C    22.9096  -12.5345
            43  C1a C    25.8129  -15.4633
            44  C2a C    19.3849  -12.3038
            45  C1b C    21.6728  -29.0755
            46  C2b C    22.8070  -28.4347
            47  C2c C    23.9350  -29.0883
            48  C1b C    25.0695  -28.4347
            49  C1a C    23.9350  -30.3893
            50  C1b C    26.1909  -29.0883
            51  C1b C    27.3188  -28.4347
            52  C1c C    28.4468  -29.0883
            53  C1b C    29.5747  -28.4347
            54  C1a C    28.4468  -30.3893
            55  C1b C    30.6964  -29.0883
            56  C1b C    31.8372  -28.4347
            57  C1c C    32.9586  -29.0883
            58  C1b C    34.0802  -28.4347
            59  C1a C    32.9586  -30.3893
            60  C1b C    35.2082  -29.0883
            61  C1b C    36.3361  -28.4347
            62  C1c C    37.4576  -29.0883
            63  C1a C    38.5918  -28.4347
            64  C1a C    37.4576  -30.3893
BOND        69
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1 #Down
            12    7  13 2
            13    8  15 1
            14    9  16 2
            15   10  17 1
            16   10  18 1 #Up
            17   11  19 1
            18   12  20 1
            19   12  21 2
            20   13  22 1
            21   14  23 1
            22   14  24 1
            23   17  25 1 #Down
            24   18  26 1
            25   19  27 2
            26   20  28 1
            27   22  29 1
            28   22  30 2
            29   23  31 2
            30   23  32 1
            31   24  33 2
            32   26  34 1
            33   29  35 2
            34   29  36 1
            35   30  37 1
            36   31  38 1
            37   33  39 1
            38   34  40 1
            39   34  41 2
            40   35  42 1
            41   36  43 1
            42   38  44 2
            43   40  45 1
            44   45  46 1
            45   46  47 2
            46   47  48 1
            47   47  49 1
            48   48  50 1
            49   50  51 1
            50   51  52 1
            51   52  53 1
            52   52  54 1 #Up
            53   53  55 1
            54   55  56 1
            55   56  57 1
            56   57  58 1
            57   57  59 1 #Up
            58   58  60 1
            59   60  61 1
            60   61  62 1
            61   62  63 1
            62   62  64 1
            63    6   9 1
            64    7   8 1
            65   17  19 1
            66   24  27 1
            67   31  33 1
            68   32  37 2
            69   35  37 1
///
ENTRY       C05798                      Compound
NAME        Bacterio-pheophytins
FORMULA     C56H78N4O6
MASS        902.5921
REACTION    R04795
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
DBLINKS     PubChem: 8093
            3DMET: B01897
            NIKKAJI: J679.042I
ATOM        66
            1   C8y C    -0.7828    0.3034
            2   C8y C    -0.0966    0.6000
            3   C8y C    -1.4862    0.5862
            4   C1y C    -0.4552   -0.4000
            5   C8y C     0.5966    0.3138
            6   N4x N    -0.0414    1.3483
            7   C1y C    -2.1517    0.2552
            8   N5x N    -1.6000    1.3276
            9   C5x C     0.2759   -0.4000
            10  C7a C    -0.8379   -1.0483
            11  C8y C     1.0862    0.8828
            12  C8y C     0.6897    1.5207
            13  C1y C    -2.6828    0.7828
            14  C1b C    -2.1586   -0.5000
            15  C8y C    -2.3379    1.4483
            16  O5x O     0.6483   -1.0483
            17  O7a O    -0.6483   -1.7724
            18  O6a O    -1.5931   -1.0483
            19  C1a C     1.8414    0.8828
            20  C8x C     0.9552    2.1897
            21  C1a C    -3.4379    0.7897
            22  C1b C    -2.8138   -0.8724
            23  C8x C    -2.6379    2.1138
            24  C1a C     0.0759   -1.9655
            25  C8y C     0.6793    2.8690
            26  C7a C    -2.8172   -1.6276
            27  C8y C    -2.3966    2.8034
            28  C1y C     1.0172    3.5414
            29  N5x N    -0.0621    2.9759
            30  O7a O    -2.2862   -2.1621
            31  O6a O    -3.4690   -2.0000
            32  N4x N    -1.6586    2.9414
            33  C8y C    -2.7552    3.4621
            34  C1y C     0.4828    4.0655
            35  C1b C     1.7690    3.5414
            36  C8y C    -0.1862    3.7138
            37  C1b C    -2.2828   -2.9035
            38  C8y C    -1.5621    3.6862
            39  C8y C    -2.2414    4.0069
            40  C1a C    -3.5103    3.4621
            41  C1a C     0.4759    4.8207
            42  C1a C     2.1414    4.1966
            43  C8x C    -0.8862    4.0552
            44  C1b C    -1.7483   -3.4310
            45  C5a C    -2.2483    4.7621
            46  C2b C    -1.2138   -2.9000
            47  C1a C    -2.7862    5.2966
            48  O5a O    -1.7138    5.2966
            49  C2c C    -0.6862   -3.4276
            50  C1b C    -0.1517   -2.8966
            51  C1a C    -0.6897   -4.1828
            52  C1b C     0.3828   -3.4241
            53  C1b C     0.9103   -2.8897
            54  C1c C     1.4448   -3.4207
            55  C1b C     1.9759   -2.8862
            56  C1a C     1.4414   -4.1724
            57  C1b C     2.5103   -3.4172
            58  C1b C     3.0414   -2.8828
            59  C1c C     3.5724   -3.4103
            60  C1b C     4.1069   -2.8793
            61  C1a C     3.5690   -4.1655
            62  C1b C     4.6345   -3.4069
            63  C1b C     5.1690   -2.8724
            64  C1c C     5.7035   -3.4034
            65  C1a C     6.2310   -2.8690
            66  C1a C     5.6966   -4.1586
BOND        71
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   10  18 2
            18   11  19 1
            19   12  20 2
            20   13  21 1 #Down
            21   14  22 1
            22   15  23 2
            23   17  24 1
            24   20  25 1
            25   22  26 1
            26   23  27 1
            27   25  28 1
            28   25  29 2
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   27  33 2
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   30  37 1
            37   32  38 1
            38   33  39 1
            39   33  40 1
            40   34  41 1 #Down
            41   35  42 1
            42   36  43 2
            43   37  44 1
            44   39  45 1
            45   44  46 1
            46   45  47 1
            47   45  48 2
            48   46  49 2
            49   49  50 1
            50   49  51 1
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   54  56 1 #Up
            56   55  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   59  61 1 #Up
            61   60  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   64  66 1
            66    5   9 1
            67   11  12 1
            68   13  15 1
            69   34  36 1
            70   38  39 2
            71   38  43 1
///
ENTRY       C05799                      Compound
NAME        Bacterio-chlorophylls
COMMENT     Bacterio-chlorophyll a [CPD:C11242]; Bacterio-chlorophyll b
            [CPD:C11243]; Bacterio-chlorophyll c,d,e core structure [CPD:C11244]
DBLINKS     PubChem: 8094
            ChEBI: 38201
///
ENTRY       C05800                      Compound
NAME        2-Hexaprenylphenol
FORMULA     C36H54O
MASS        502.4175
REACTION    R04980
ENZYME      1.14.13.-
DBLINKS     PubChem: 8095
            ChEBI: 1110
            3DMET: B00842
            NIKKAJI: J2.759.726B
ATOM        37
            1   C1b C    21.2657   -8.5951
            2   C2b C    21.9885   -8.1784
            3   C2c C    22.7113   -8.5951
            4   C1b C    23.4341   -8.1784
            5   C1a C    22.7113   -9.4284
            6   C1b C    20.5453   -8.1742
            7   C1b C    18.3741   -8.5951
            8   C2b C    19.0969   -8.1784
            9   C2c C    19.8197   -8.5951
            10  C1a C    19.8197   -9.4284
            11  C1b C    17.6537   -8.1742
            12  C1b C    15.4824   -8.5909
            13  C2b C    16.2052   -8.1742
            14  C2c C    16.9280   -8.5909
            15  C1a C    16.9280   -9.4242
            16  C1b C    14.7620   -8.1701
            17  C1b C     9.7078   -8.5909
            18  C2b C    10.4306   -8.1742
            19  C8y C     8.9892   -8.1742
            20  C2c C    11.1534   -8.5909
            21  C1b C    11.8763   -8.1742
            22  C1a C    11.1534   -9.4242
            23  C1b C    12.5949   -8.5909
            24  C2b C    13.3177   -8.1742
            25  C2c C    14.0405   -8.5909
            26  C1a C    14.0405   -9.4242
            27  C1b C    24.1528   -8.5951
            28  C2b C    24.8756   -8.1784
            29  C2c C    25.5984   -8.5951
            30  C1a C    26.3212   -8.1784
            31  C1a C    25.5984   -9.4284
            32  C8y C     8.2954   -8.5853
            33  C8x C     8.9892   -7.3667
            34  C8x C     7.5871   -8.1742
            35  O1a O     8.2954   -9.3930
            36  C8x C     8.2954   -6.9667
            37  C8x C     7.5871   -7.3667
BOND        37
            1     1   2 1
            2    18  20 2
            3     9  10 1
            4    20  21 1
            5     3   5 1
            6    20  22 1
            7     6   1 1
            8    21  23 1
            9    16  12 1
            10   23  24 1
            11    2   3 2
            12   24  25 2
            13   25  16 1
            14   12  13 1
            15   25  26 1
            16   11   7 1
            17    4  27 1
            18   13  14 2
            19   27  28 1
            20   14  11 1
            21   28  29 2
            22   29  30 1
            23   14  15 1
            24   29  31 1
            25    7   8 1
            26    3   4 1
            27    8   9 2
            28   17  18 1
            29    9   6 1
            30   17  19 1
            31   19  32 2
            32   19  33 1
            33   32  34 1
            34   32  35 1
            35   33  36 2
            36   34  37 2
            37   36  37 1
///
ENTRY       C05801                      Compound
NAME        2-Hexaprenyl-6-hydroxyphenol;
            3-Hexaprenylcatechol
FORMULA     C36H54O2
MASS        518.4124
REACTION    R04980 R04981
ENZYME      1.14.13.-       2.1.1.-
DBLINKS     PubChem: 8096
            ChEBI: 1107
            3DMET: B00843
            NIKKAJI: J2.759.729G
ATOM        38
            1   C1b C    10.9527   -3.3332
            2   C2b C    11.6756   -2.9165
            3   C2c C    12.3984   -3.3332
            4   C1b C    13.1212   -2.9165
            5   C1a C    12.3984   -4.1665
            6   C1b C    13.8398   -3.3332
            7   C1b C     8.0690   -3.3332
            8   C2b C     8.7918   -2.9165
            9   C2c C     9.5146   -3.3332
            10  C1b C    10.2374   -2.9165
            11  C1a C     9.5146   -4.1665
            12  C1b C     5.1819   -3.3332
            13  C2b C     5.9047   -2.9165
            14  C2c C     6.6275   -3.3332
            15  C1b C     7.3503   -2.9165
            16  C1a C     6.6275   -4.1665
            17  C1b C     2.2981   -3.3332
            18  C2b C     3.0209   -2.9165
            19  C2c C     3.7437   -3.3332
            20  C1b C     4.4665   -2.9165
            21  C1a C     3.7437   -4.1665
            22  C1b C    -0.5889   -3.3332
            23  C2b C     0.1339   -2.9165
            24  C2c C     0.8567   -3.3332
            25  C1b C     1.5795   -2.9165
            26  C1a C     0.8567   -4.1665
            27  C2b C    14.5626   -2.9165
            28  C2c C    15.2854   -3.3332
            29  C1a C    16.0082   -2.9165
            30  C1a C    15.2854   -4.1665
            31  C8y C    -1.3100   -2.9208
            32  C8y C    -2.0039   -3.3319
            33  C8x C    -1.3100   -2.1167
            34  C8y C    -2.7081   -2.9208
            35  O1a O    -2.0039   -4.1395
            36  C8x C    -2.0039   -1.7132
            37  C8x C    -2.7081   -2.1167
            38  O1a O    -3.4294   -3.3388
BOND        38
            1    19  20 1
            2     9  11 1
            3    19  21 1
            4    20  12 1
            5    10   1 1
            6     4   6 1
            7    22  23 1
            8     1   2 1
            9    23  24 2
            10   12  13 1
            11   24  25 1
            12    3   4 1
            13   24  26 1
            14   25  17 1
            15   13  14 2
            16    6  27 1
            17    7   8 1
            18   27  28 2
            19   14  15 1
            20   28  29 1
            21   28  30 1
            22   14  16 1
            23   15   7 1
            24    8   9 2
            25    3   5 1
            26   17  18 1
            27    9  10 1
            28   18  19 2
            29    2   3 2
            30   31  32 2
            31   31  33 1
            32   32  34 1
            33   32  35 1
            34   33  36 2
            35   34  37 2
            36   34  38 1
            37   36  37 1
            38   31  22 1
///
ENTRY       C05802                      Compound
NAME        2-Hexaprenyl-6-methoxyphenol
FORMULA     C37H56O2
MASS        532.428
REACTION    R04981 R04982 R06866
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-       2.1.1.-
DBLINKS     PubChem: 8097
            ChEBI: 1109
            3DMET: B00844
            NIKKAJI: J2.759.730K
ATOM        39
            1   C1b C    21.9721   -8.5898
            2   C2b C    22.6949   -8.1732
            3   C2c C    23.4177   -8.5898
            4   C1b C    24.1363   -8.1732
            5   C1a C    23.4177   -9.4232
            6   C1b C    24.8591   -8.5898
            7   C1b C    19.0850   -8.5898
            8   C2b C    19.8078   -8.1732
            9   C2c C    20.5306   -8.5898
            10  C1b C    21.2493   -8.1732
            11  C1a C    20.5306   -9.4232
            12  C1b C    16.2008   -8.5898
            13  C2b C    16.9236   -8.1732
            14  C2c C    17.6464   -8.5898
            15  C1b C    18.3650   -8.1732
            16  C1a C    17.6464   -9.4232
            17  C1b C    13.3137   -8.5898
            18  C2b C    14.0365   -8.1732
            19  C2c C    14.7593   -8.5898
            20  C1b C    15.4780   -8.1732
            21  C1a C    14.7593   -9.4232
            22  C1b C    10.4267   -8.5898
            23  C2b C    11.1495   -8.1732
            24  C2c C    11.8723   -8.5898
            25  C1b C    12.5909   -8.1732
            26  C1a C    11.8723   -9.4232
            27  C2b C    25.5819   -8.1732
            28  C2c C    26.3047   -8.5898
            29  C1a C    27.0234   -8.1732
            30  C1a C    26.3047   -9.4232
            31  C8y C     9.7017   -8.1770
            32  C8y C     9.0155   -8.5846
            33  C8x C     9.7017   -7.3694
            34  C8y C     8.3079   -8.1770
            35  O1a O     9.0155   -9.3922
            36  C8x C     9.0155   -6.9659
            37  C8x C     8.3079   -7.3694
            38  O2a O     7.5858   -8.5915
            39  C1a C     6.8720   -8.1736
BOND        39
            1     9  11 1
            2    19  21 1
            3    20  12 1
            4    10   1 1
            5     4   6 1
            6    22  23 1
            7     1   2 1
            8    23  24 2
            9    12  13 1
            10   24  25 1
            11    3   4 1
            12   24  26 1
            13   25  17 1
            14   13  14 2
            15    6  27 1
            16    7   8 1
            17   27  28 2
            18   14  15 1
            19   28  29 1
            20   28  30 1
            21   14  16 1
            22   15   7 1
            23    8   9 2
            24    3   5 1
            25   17  18 1
            26    9  10 1
            27   18  19 2
            28    2   3 2
            29   19  20 1
            30   31  32 2
            31   31  33 1
            32   32  34 1
            33   32  35 1
            34   33  36 2
            35   34  37 2
            36   34  38 1
            37   38  39 1
            38   36  37 1
            39   31  22 1
///
ENTRY       C05803                      Compound
NAME        2-Hexaprenyl-6-methoxy-1,4-benzoquinone
FORMULA     C37H54O3
MASS        546.4073
REACTION    R04982 R04983
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-       2.1.1.-
DBLINKS     PubChem: 8098
            ChEBI: 27752
            3DMET: B00845
            NIKKAJI: J2.759.731I
ATOM        40
            1   C1b C    21.9805   -9.0316
            2   C2b C    22.7033   -8.6149
            3   C2c C    23.4261   -9.0316
            4   C1b C    24.1447   -8.6149
            5   C1a C    23.4261   -9.8649
            6   C1b C    24.8675   -9.0316
            7   C1b C    19.0916   -9.0316
            8   C2b C    19.8144   -8.6149
            9   C2c C    20.5372   -9.0316
            10  C1b C    21.2559   -8.6149
            11  C1a C    20.5372   -9.8649
            12  C1b C    16.2046   -9.0316
            13  C2b C    16.9274   -8.6149
            14  C2c C    17.6502   -9.0316
            15  C1b C    18.3688   -8.6149
            16  C1a C    17.6502   -9.8649
            17  C1b C    13.3175   -9.0316
            18  C2b C    14.0403   -8.6149
            19  C2c C    14.7631   -9.0316
            20  C1b C    15.4818   -8.6149
            21  C1a C    14.7631   -9.8649
            22  C1b C    10.4305   -9.0316
            23  C2b C    11.1533   -8.6149
            24  C2c C    11.8761   -9.0316
            25  C1b C    12.5947   -8.6149
            26  C1a C    11.8761   -9.8649
            27  C2b C    25.5903   -8.6149
            28  C2c C    26.3131   -9.0316
            29  C1a C    27.0318   -8.6149
            30  C1a C    26.3131   -9.8649
            31  C2y C     9.7069   -8.6163
            32  C5x C     9.0172   -9.0197
            33  C2x C     9.7069   -7.8086
            34  C2y C     8.3130   -8.6163
            35  O5x O     9.0172   -9.8273
            36  C5x C     9.0172   -7.4010
            37  C2x C     8.3130   -7.8086
            38  O2a O     7.5875   -9.0266
            39  O5x O     9.0207   -6.5727
            40  C1a C     6.8737   -8.6163
BOND        40
            1    19  21 1
            2    20  12 1
            3    10   1 1
            4     4   6 1
            5    22  23 1
            6     1   2 1
            7    23  24 2
            8    12  13 1
            9    24  25 1
            10    3   4 1
            11   24  26 1
            12   25  17 1
            13   13  14 2
            14    6  27 1
            15    7   8 1
            16   27  28 2
            17   14  15 1
            18   28  29 1
            19   28  30 1
            20   14  16 1
            21   15   7 1
            22    8   9 2
            23    3   5 1
            24   17  18 1
            25    9  10 1
            26   18  19 2
            27    2   3 2
            28   19  20 1
            29    9  11 1
            30   31  32 1
            31   31  33 2
            32   32  34 1
            33   32  35 2
            34   33  36 1
            35   34  37 2
            36   34  38 1
            37   36  39 2
            38   38  40 1
            39   36  37 1
            40   31  22 1
///
ENTRY       C05804                      Compound
NAME        2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinone
FORMULA     C38H56O3
MASS        560.4229
REACTION    R04983 R04984
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-       2.1.1.-
DBLINKS     PubChem: 8099
            ChEBI: 28711
            3DMET: B00846
            NIKKAJI: J93.211F
ATOM        41
            1   C1b C    17.1853   -8.0279
            2   C2b C    17.9081   -7.6112
            3   C2c C    18.6309   -8.0279
            4   C1b C    19.3495   -7.6112
            5   C1a C    18.6309   -8.8612
            6   C1b C    20.0723   -8.0279
            7   C1b C    14.3011   -8.0279
            8   C2b C    15.0239   -7.6112
            9   C2c C    15.7467   -8.0279
            10  C1b C    16.4653   -7.6112
            11  C1a C    15.7467   -8.8612
            12  C1b C    11.4140   -8.0279
            13  C2b C    12.1368   -7.6112
            14  C2c C    12.8596   -8.0279
            15  C1b C    13.5783   -7.6112
            16  C1a C    12.8596   -8.8612
            17  C1b C     8.5270   -8.0279
            18  C2b C     9.2498   -7.6112
            19  C2c C     9.9726   -8.0279
            20  C1b C    10.6912   -7.6112
            21  C1a C     9.9726   -8.8612
            22  C1b C     5.6395   -8.0279
            23  C2b C     6.3623   -7.6112
            24  C2c C     7.0851   -8.0279
            25  C1b C     7.8037   -7.6112
            26  C1a C     7.0851   -8.8612
            27  C2b C    20.7951   -7.6112
            28  C2c C    21.5180   -8.0279
            29  C1a C    22.2366   -7.6112
            30  C1a C    21.5180   -8.8612
            31  C2y C     4.9151   -7.6139
            32  C5x C     4.2254   -8.0208
            33  C2y C     4.9151   -6.8064
            34  C2y C     3.5178   -7.6139
            35  O5x O     4.2254   -8.8285
            36  C5x C     4.2254   -6.4022
            37  C1a C     5.6331   -6.3918
            38  C2x C     3.5178   -6.8064
            39  O2a O     2.7957   -8.0277
            40  O5x O     4.2254   -5.5738
            41  C1a C     2.0819   -7.6139
BOND        41
            1    20  12 1
            2    10   1 1
            3     4   6 1
            4    22  23 1
            5     1   2 1
            6    23  24 2
            7    12  13 1
            8    24  25 1
            9     3   4 1
            10   24  26 1
            11   25  17 1
            12   13  14 2
            13    6  27 1
            14    7   8 1
            15   27  28 2
            16   14  15 1
            17   28  29 1
            18   28  30 1
            19   14  16 1
            20   15   7 1
            21    8   9 2
            22    3   5 1
            23   17  18 1
            24    9  10 1
            25   18  19 2
            26    2   3 2
            27   19  20 1
            28    9  11 1
            29   19  21 1
            30   31  32 1
            31   31  33 2
            32   32  34 1
            33   32  35 2
            34   33  36 1
            35   33  37 1
            36   34  38 2
            37   34  39 1
            38   36  40 2
            39   39  41 1
            40   36  38 1
            41   31  22 1
///
ENTRY       C05805                      Compound
NAME        2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
FORMULA     C38H56O4
MASS        576.4179
REACTION    R02175 R04984
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-       2.1.1.114
DBLINKS     PubChem: 8100
            ChEBI: 28753
            3DMET: B00847
            NIKKAJI: J2.068.755J
ATOM        42
            1   C1b C    12.8898  -11.1708
            2   C2b C    13.6126  -10.7541
            3   C2c C    14.3354  -11.1708
            4   C1b C    15.0541  -10.7541
            5   C1a C    14.3354  -12.0041
            6   C1b C    15.7769  -11.1708
            7   C1b C    10.0028  -11.1708
            8   C2b C    10.7256  -10.7541
            9   C2c C    11.4484  -11.1708
            10  C1b C    12.1670  -10.7541
            11  C1a C    11.4484  -12.0041
            12  C1b C     7.1157  -11.1708
            13  C2b C     7.8385  -10.7541
            14  C2c C     8.5613  -11.1708
            15  C1b C     9.2800  -10.7541
            16  C1a C     8.5613  -12.0041
            17  C1b C     4.2287  -11.1708
            18  C2b C     4.9515  -10.7541
            19  C2c C     5.6743  -11.1708
            20  C1b C     6.3929  -10.7541
            21  C1a C     5.6743  -12.0041
            22  C1b C     1.3416  -11.1708
            23  C2b C     2.0644  -10.7541
            24  C2c C     2.7872  -11.1708
            25  C1b C     3.5059  -10.7541
            26  C1a C     2.7872  -12.0041
            27  C2b C    16.4997  -10.7541
            28  C2c C    17.2225  -11.1708
            29  C1a C    17.9411  -10.7541
            30  C1a C    17.2225  -12.0041
            31  C2y C     0.6152  -10.7574
            32  C5x C    -0.0745  -11.1643
            33  C2y C     0.6152   -9.9498
            34  C2y C    -0.7787  -10.7574
            35  O5x O    -0.0745  -11.9720
            36  C5x C    -0.0745   -9.5457
            37  C1a C     1.3332   -9.5353
            38  C2y C    -0.7787   -9.9498
            39  O2a O    -1.5042  -11.1712
            40  O5x O    -0.0710   -8.7174
            41  O1a O    -1.5008   -9.5319
            42  C1a C    -2.2180  -10.7574
BOND        42
            1    10   1 1
            2     4   6 1
            3    22  23 1
            4     1   2 1
            5    23  24 2
            6    12  13 1
            7    24  25 1
            8     3   4 1
            9    24  26 1
            10   25  17 1
            11   13  14 2
            12    6  27 1
            13    7   8 1
            14   27  28 2
            15   14  15 1
            16   28  29 1
            17   28  30 1
            18   14  16 1
            19   15   7 1
            20    8   9 2
            21    3   5 1
            22   17  18 1
            23    9  10 1
            24   18  19 2
            25    2   3 2
            26   19  20 1
            27    9  11 1
            28   19  21 1
            29   20  12 1
            30   31  32 1
            31   31  33 2
            32   32  34 1
            33   32  35 2
            34   33  36 1
            35   33  37 1
            36   34  38 2
            37   34  39 1
            38   36  40 2
            39   38  41 1
            40   39  42 1
            41   36  38 1
            42   31  22 1
///
ENTRY       C05807                      Compound
NAME        2-Polyprenylphenol
FORMULA     C11H14O(C5H8)n
REMARK
REACTION    R04985 R08768
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.1.1.-
DBLINKS     PubChem: 8102
ATOM        17
            1   C8y C    -1.8035    0.1793
            2   C8y C    -2.5138   -0.2345
            3   C1b C    -1.0414   -0.2552
            4   C8x C    -1.8035    1.0035
            5   C8x C    -3.2310    0.1793
            6   O1a O    -2.5138   -1.0586
            7   C2b C    -0.2828    0.1862
            8   C8x C    -2.5138    1.4172
            9   C8x C    -3.2310    1.0035
            10  C2c C     0.4759   -0.2483
            11  C1b C     1.2345    0.1966
            12  C1a C     0.4828   -1.1241
            13  C1b C     2.0586   -0.2379
            14  C2b C     2.8138    0.2034
            15  C2c C     3.5759   -0.2310
            16  C1a C     4.3345    0.2103
            17  C1a C     3.5793   -1.1069
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     7  10 2
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   15  17 1
            17    8   9 1
BRACKET     1    -1.4310   -0.4483   -1.4310    0.3828
            1     1.6207    0.4034    1.6207   -0.4276
            1  n
  ORIGINAL  1    3   7  10  11  12
  REPEAT    1
///
ENTRY       C05808                      Compound
NAME        5-Hydroxy-2-polyprenylphenol
FORMULA     C11H14O2(C5H8)n
REMARK
DBLINKS     PubChem: 8103
ATOM        18
            1   C8y C    -1.6241    0.1138
            2   C8y C    -2.3345   -0.2966
            3   C8x C    -1.6241    0.9414
            4   C1b C    -0.8621   -0.3207
            5   C8x C    -3.0517    0.1138
            6   O1a O    -2.3345   -1.1241
            7   C8x C    -2.3345    1.3517
            8   C2b C    -0.1034    0.1241
            9   C8y C    -3.0517    0.9414
            10  C2c C     0.6552   -0.3103
            11  O1a O    -3.7655    1.3517
            12  C1b C     1.4138    0.1310
            13  C1a C     0.6621   -1.1897
            14  C1b C     2.2379   -0.3034
            15  C2b C     2.9931    0.1379
            16  C2c C     3.7552   -0.2966
            17  C1a C     4.5138    0.1483
            18  C1a C     3.7586   -1.1724
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   16  18 1
            18    7   9 1
BRACKET     1    -1.2517   -0.5103   -1.2517    0.3172
            1     1.8000    0.3379    1.8000   -0.4897
            1  n
  ORIGINAL  1    4   8  10  12  13
  REPEAT    1
///
ENTRY       C05809                      Compound
NAME        3-Octaprenyl-4-hydroxybenzoate;
            4-Hydroxy-3-octaprenylbenzoate
FORMULA     C47H70O3
MASS        682.5325
REACTION    R04986 R05615
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.-         4.1.1.-
DBLINKS     PubChem: 8104
            ChEBI: 1617 50116
            3DMET: B00848
            NIKKAJI: J2.759.756D
ATOM        50
            1   C8x C    22.7500  -16.5900
            2   C8x C    22.7500  -17.9900
            3   C8y C    23.9400  -18.6900
            4   C8y C    25.2000  -17.9900
            5   C8x C    25.2000  -16.5900
            6   C8y C    23.9400  -15.8900
            7   C1b C    26.3900  -18.6900
            8   C2b C    27.6500  -17.9900
            9   C2c C    28.8400  -18.6900
            10  C1b C    30.0300  -17.9900
            11  C1b C    31.2900  -18.6900
            12  C2b C    32.4800  -17.9900
            13  C2c C    33.6700  -18.6900
            14  C1a C    34.9300  -17.9900
            15  O1a O    23.9400  -20.0900
            16  C6a C    23.9400  -14.4900
            17  O6a O    22.7500  -13.7900
            18  O6a O    25.1300  -13.7900
            19  C1a C    28.8400  -20.0900
            20  C1a C    33.6700  -20.0900
            21  C1b C    26.3900  -18.6900
            22  C2b C    27.6500  -17.9900
            23  C2c C    28.8400  -18.6900
            24  C1b C    30.0300  -17.9900
            25  C1a C    28.8400  -20.0900
            26  C1b C    26.3900  -18.6900
            27  C2b C    27.6500  -17.9900
            28  C2c C    28.8400  -18.6900
            29  C1b C    30.0300  -17.9900
            30  C1a C    28.8400  -20.0900
            31  C1b C    26.3900  -18.6900
            32  C2b C    27.6500  -17.9900
            33  C2c C    28.8400  -18.6900
            34  C1b C    30.0300  -17.9900
            35  C1a C    28.8400  -20.0900
            36  C1b C    26.3900  -18.6900
            37  C2b C    27.6500  -17.9900
            38  C2c C    28.8400  -18.6900
            39  C1b C    30.0300  -17.9900
            40  C1a C    28.8400  -20.0900
            41  C1b C    26.3900  -18.6900
            42  C2b C    27.6500  -17.9900
            43  C2c C    28.8400  -18.6900
            44  C1b C    30.0300  -17.9900
            45  C1a C    28.8400  -20.0900
            46  C1b C    26.3900  -18.6900
            47  C2b C    27.6500  -17.9900
            48  C2c C    28.8400  -18.6900
            49  C1b C    30.0300  -17.9900
            50  C1a C    28.8400  -20.0900
BOND        50
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7    11  12 1
            8    12  13 2
            9    13  14 1
            10    3  15 1
            11    6  16 1
            12   16  17 2
            13   16  18 1
            14   13  20 1
            15    4   7 1
            16    7   8 1
            17    8   9 2
            18    9  10 1
            19    9  19 1
            20   10  21 1
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   41  42 1
            42   42  43 2
            43   43  44 1
            44   43  45 1
            45   44  46 1
            46   46  47 1
            47   47  48 2
            48   48  49 1
            49   48  50 1
            50   49  11 1
BRACKET     1    26.1800  -19.6700   26.1800  -17.7800
            1    30.1000  -17.5700   30.1000  -19.3900
            1  7
  ORIGINAL  1    7   8   9  10  19
  REPEAT    1   21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36
            1   37  38  39  40  41  42  43  44  45  46  47  48  49  50
///
ENTRY       C05810                      Compound
NAME        2-Octaprenylphenol
FORMULA     C46H70O
MASS        638.5427
REACTION    R04986 R04987
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.1.1.-
DBLINKS     PubChem: 8105
            ChEBI: 40407
            PDB-CCD: 8PP
            3DMET: B00849
            NIKKAJI: J2.759.758K
ATOM        47
            1   C1b C    20.2566   -6.8471
            2   C2b C    20.9794   -6.4346
            3   C1b C    19.5338   -6.4346
            4   C2c C    21.7022   -6.8471
            5   C1a C    22.4250   -6.4346
            6   C1a C    21.7022   -7.6804
            7   C1b C    17.3737   -6.8471
            8   C2b C    18.0965   -6.4346
            9   C1b C    16.6509   -6.4346
            10  C2c C    18.8110   -6.8471
            11  C1a C    18.8110   -7.6804
            12  C1b C    11.5965   -6.8458
            13  C2b C    12.3193   -6.4333
            14  C2c C    13.0338   -6.8458
            15  C1b C    13.7566   -6.4333
            16  C1a C    13.0338   -7.6791
            17  C1b C    14.4794   -6.8458
            18  C1b C     8.7081   -6.8458
            19  C2b C     9.4309   -6.4333
            20  C2c C    10.1537   -6.8458
            21  C1b C    10.8765   -6.4333
            22  C1a C    10.1537   -7.6791
            23  C1b C     5.8252   -6.8458
            24  C2b C     6.5480   -6.4333
            25  C2c C     7.2667   -6.8458
            26  C1b C     7.9853   -6.4333
            27  C1a C     7.2667   -7.6791
            28  C1b C     2.9340   -6.8458
            29  C2b C     3.6568   -6.4333
            30  C2c C     4.3796   -6.8458
            31  C1b C     5.1024   -6.4333
            32  C1a C     4.3796   -7.6791
            33  C1b C     0.0507   -6.8458
            34  C2b C     0.7735   -6.4333
            35  C2c C     1.4921   -6.8458
            36  C1b C     2.2108   -6.4333
            37  C1a C     1.4921   -7.6791
            38  C2b C    15.2022   -6.4333
            39  C2c C    15.9250   -6.8458
            40  C1a C    15.9250   -7.6791
            41  C8y C    -0.6704   -6.4376
            42  C8y C    -1.3600   -6.8445
            43  C8x C    -0.6704   -5.6342
            44  C8x C    -2.0642   -6.4376
            45  O1a O    -1.3600   -7.6480
            46  C8x C    -1.3600   -5.2342
            47  C8x C    -2.0642   -5.6342
BOND        47
            1    24  25 2
            2     2   4 2
            3    25  26 1
            4    13  14 2
            5    25  27 1
            6    26  18 1
            7     7   8 1
            8    14  15 1
            9    28  29 1
            10   29  30 2
            11   14  16 1
            12   30  31 1
            13    7   9 1
            14   30  32 1
            15   31  23 1
            16   15  17 1
            17    4   5 1
            18   33  34 1
            19    8  10 2
            20   34  35 2
            21   18  19 1
            22   35  36 1
            23   10   3 1
            24   35  37 1
            25   36  28 1
            26   19  20 2
            27   17  38 1
            28    1   3 1
            29   38  39 2
            30   39   9 1
            31   20  21 1
            32   39  40 1
            33   10  11 1
            34   20  22 1
            35   21  12 1
            36    4   6 1
            37    1   2 1
            38   23  24 1
            39   12  13 1
            40   41  42 2
            41   41  43 1
            42   42  44 1
            43   42  45 1
            44   43  46 2
            45   44  47 2
            46   46  47 1
            47   41  33 1
///
ENTRY       C05811                      Compound
NAME        2-Octaprenyl-6-hydroxyphenol;
            3-Octaprenylcatechol
FORMULA     C46H70O2
MASS        654.5376
REACTION    R04987 R04988
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.-
DBLINKS     PubChem: 8106
            ChEBI: 1233
            3DMET: B00850
            NIKKAJI: J2.759.759I
ATOM        48
            1   C1b C    21.5954   -6.1306
            2   C2b C    22.3515   -5.7472
            3   C1b C    20.8309   -5.7472
            4   C2c C    23.1118   -6.1306
            5   C1a C    23.8680   -5.7472
            6   C1a C    23.1118   -6.9014
            7   C1b C    18.5625   -6.1306
            8   C2b C    19.3270   -5.7472
            9   C1b C    17.8064   -5.7472
            10  C2c C    20.0748   -6.1306
            11  C1a C    20.0748   -6.9014
            12  C1b C    12.5020   -6.1293
            13  C2b C    13.2664   -5.7459
            14  C2c C    14.0143   -6.1293
            15  C1b C    14.7704   -5.7459
            16  C1a C    14.0143   -6.9001
            17  C1b C    15.5307   -6.1293
            18  C1b C     9.4719   -6.1293
            19  C2b C    10.2322   -5.7459
            20  C2c C    10.9925   -6.1293
            21  C1b C    11.7486   -5.7459
            22  C1a C    10.9925   -6.9001
            23  C1b C     6.4515   -6.1293
            24  C2b C     7.2076   -5.7459
            25  C2c C     7.9597   -6.1293
            26  C1b C     8.7116   -5.7459
            27  C1a C     7.9597   -6.9001
            28  C1b C     3.4186   -6.1293
            29  C2b C     4.1748   -5.7459
            30  C2c C     4.9351   -6.1293
            31  C1b C     5.6912   -5.7459
            32  C1a C     4.9351   -6.9001
            33  C1b C     0.3895   -6.1293
            34  C2b C     1.1498   -5.7459
            35  C2c C     1.9017   -6.1293
            36  C1b C     2.6621   -5.7459
            37  C1a C     1.9017   -6.9001
            38  C2b C    16.2868   -5.7459
            39  C2c C    17.0471   -6.1293
            40  C1a C    17.0471   -6.9001
            41  C8y C    -0.3695   -5.7543
            42  C8y C    -1.0509   -6.1578
            43  C8x C    -0.3695   -4.9592
            44  C8y C    -1.7426   -5.7543
            45  O1a O    -1.0509   -6.9529
            46  C8x C    -1.0509   -4.5641
            47  C8x C    -1.7426   -4.9592
            48  O1a O    -2.4514   -6.1647
BOND        48
            1    14  15 1
            2    28  29 1
            3    29  30 2
            4    14  16 1
            5    30  31 1
            6     7   9 1
            7    30  32 1
            8    31  23 1
            9    15  17 1
            10    4   5 1
            11   33  34 1
            12    8  10 2
            13   34  35 2
            14   18  19 1
            15   35  36 1
            16   10   3 1
            17   35  37 1
            18   36  28 1
            19   19  20 2
            20   17  38 1
            21    1   3 1
            22   38  39 2
            23   39   9 1
            24   20  21 1
            25   39  40 1
            26   10  11 1
            27   20  22 1
            28   21  12 1
            29    4   6 1
            30    1   2 1
            31   23  24 1
            32   12  13 1
            33   41  33 1
            34   24  25 2
            35    2   4 2
            36   25  26 1
            37   13  14 2
            38   25  27 1
            39   26  18 1
            40    7   8 1
            41   41  42 2
            42   41  43 1
            43   42  44 1
            44   42  45 1
            45   43  46 2
            46   44  47 2
            47   44  48 1
            48   46  47 1
///
ENTRY       C05812                      Compound
NAME        2-Octaprenyl-6-methoxyphenol
FORMULA     C47H72O2
MASS        668.5532
REACTION    R04988 R04989
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-       2.1.1.-
DBLINKS     PubChem: 8107
            ChEBI: 1235
            3DMET: B00851
            NIKKAJI: J2.759.762I
ATOM        49
            1   C1b C    23.3358   -7.9250
            2   C2b C    24.0919   -7.5416
            3   C1b C    22.5713   -7.5416
            4   C2c C    24.8564   -7.9250
            5   C1a C    25.6125   -7.5416
            6   C1a C    24.8564   -8.6958
            7   C1b C    20.3070   -7.9250
            8   C2b C    21.0673   -7.5416
            9   C1b C    19.5509   -7.5416
            10  C2c C    21.8152   -7.9250
            11  C1a C    21.8152   -8.6958
            12  C1b C    14.2423   -7.9237
            13  C2b C    15.0068   -7.5403
            14  C2c C    15.7588   -7.9237
            15  C1b C    16.5149   -7.5403
            16  C1a C    15.7588   -8.6945
            17  C1b C    17.2752   -7.9237
            18  C1b C    11.2164   -7.9237
            19  C2b C    11.9726   -7.5403
            20  C2c C    12.7329   -7.9237
            21  C1b C    13.4890   -7.5403
            22  C1a C    12.7329   -8.6945
            23  C1b C     8.1960   -7.9237
            24  C2b C     8.9522   -7.5403
            25  C2c C     9.7042   -7.9237
            26  C1b C    10.4561   -7.5403
            27  C1a C     9.7042   -8.6945
            28  C1b C     5.1590   -7.9237
            29  C2b C     5.9151   -7.5403
            30  C2c C     6.6796   -7.9237
            31  C1b C     7.4357   -7.5403
            32  C1a C     6.6796   -8.6945
            33  C1b C     2.1340   -7.9237
            34  C2b C     2.8902   -7.5403
            35  C2c C     3.6421   -7.9237
            36  C1b C     4.4025   -7.5403
            37  C1a C     3.6421   -8.6945
            38  C2b C    18.0314   -7.5403
            39  C2c C    18.7917   -7.9237
            40  C1a C    18.7917   -8.6945
            41  C8y C     1.3750   -7.5487
            42  C8y C     0.6936   -7.9522
            43  C8x C     1.3750   -6.7536
            44  C8y C     0.0020   -7.5487
            45  O1a O     0.6936   -8.7473
            46  C8x C     0.6936   -6.3585
            47  C8x C     0.0020   -6.7536
            48  O2a O    -0.7076   -7.9591
            49  C1a C    -1.4207   -7.5453
BOND        49
            1    28  29 1
            2    29  30 2
            3    14  16 1
            4    30  31 1
            5     7   9 1
            6    30  32 1
            7    31  23 1
            8    15  17 1
            9     4   5 1
            10   33  34 1
            11    8  10 2
            12   34  35 2
            13   18  19 1
            14   35  36 1
            15   10   3 1
            16   35  37 1
            17   36  28 1
            18   19  20 2
            19   17  38 1
            20    1   3 1
            21   38  39 2
            22   39   9 1
            23   20  21 1
            24   39  40 1
            25   10  11 1
            26   20  22 1
            27   21  12 1
            28    4   6 1
            29    1   2 1
            30   23  24 1
            31   12  13 1
            32   41  33 1
            33   24  25 2
            34    2   4 2
            35   25  26 1
            36   13  14 2
            37   25  27 1
            38   26  18 1
            39    7   8 1
            40   14  15 1
            41   41  42 2
            42   41  43 1
            43   42  44 1
            44   42  45 1
            45   43  46 2
            46   44  47 2
            47   44  48 1
            48   48  49 1
            49   46  47 1
///
ENTRY       C05813                      Compound
NAME        2-Octaprenyl-6-methoxy-1,4-benzoquinone
FORMULA     C47H70O3
MASS        682.5325
REACTION    R04989 R04990
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-       2.1.1.-
DBLINKS     PubChem: 8108
            ChEBI: 28423
            3DMET: B00852
            NIKKAJI: J2.759.805F
ATOM        50
            1   C1b C    54.2503  -19.6260
            2   C2b C    55.5326  -18.9832
            3   C1b C    52.9542  -18.9832
            4   C2c C    56.8288  -19.6260
            5   C1a C    58.1111  -18.9832
            6   C1a C    56.8288  -20.9330
            7   C1b C    49.1147  -19.6260
            8   C2b C    50.4039  -18.9832
            9   C1b C    47.8326  -18.9832
            10  C2c C    51.6719  -19.6260
            11  C1a C    51.6719  -20.9330
            12  C1b C    38.8309  -19.6238
            13  C2b C    40.1273  -18.9810
            14  C2c C    41.4024  -19.6238
            15  C1b C    42.6845  -18.9810
            16  C1a C    41.4024  -20.9308
            17  C1b C    43.9737  -19.6238
            18  C1b C    33.7000  -19.6238
            19  C2b C    34.9821  -18.9810
            20  C2c C    36.2713  -19.6238
            21  C1b C    37.5536  -18.9810
            22  C1a C    36.2713  -20.9308
            23  C1b C    28.5784  -19.6238
            24  C2b C    29.8605  -18.9810
            25  C2c C    31.1358  -19.6238
            26  C1b C    32.4108  -18.9810
            27  C1a C    31.1358  -20.9308
            28  C1b C    23.4286  -19.6238
            29  C2b C    24.7107  -18.9810
            30  C2c C    26.0071  -19.6238
            31  C1b C    27.2892  -18.9810
            32  C1a C    26.0071  -20.9308
            33  C1b C    18.2992  -19.6238
            34  C2b C    19.5813  -18.9810
            35  C2c C    20.8565  -19.6238
            36  C1b C    22.1457  -18.9810
            37  C1a C    20.8565  -20.9308
            38  C2b C    45.2558  -18.9810
            39  C2c C    46.5450  -19.6238
            40  C1a C    46.5450  -20.9308
            41  C2y C    17.0122  -18.9950
            42  C5x C    15.8570  -19.6709
            43  C2x C    17.0122  -17.6468
            44  C2y C    14.6841  -18.9950
            45  O5x O    15.8570  -21.0892
            46  C5x C    15.8570  -16.9686
            47  C2x C    14.6841  -17.6468
            48  O2a O    13.4749  -19.6826
            49  O5x O    15.8627  -15.6552
            50  C1a C    12.2716  -18.9950
BOND        50
            1    29  30 2
            2    14  16 1
            3    30  31 1
            4     7   9 1
            5    30  32 1
            6    31  23 1
            7    15  17 1
            8     4   5 1
            9    33  34 1
            10    8  10 2
            11   34  35 2
            12   18  19 1
            13   35  36 1
            14   10   3 1
            15   35  37 1
            16   36  28 1
            17   19  20 2
            18   17  38 1
            19    1   3 1
            20   38  39 2
            21   39   9 1
            22   20  21 1
            23   39  40 1
            24   10  11 1
            25   20  22 1
            26   21  12 1
            27    4   6 1
            28    1   2 1
            29   23  24 1
            30   12  13 1
            31   41  33 1
            32   24  25 2
            33    2   4 2
            34   25  26 1
            35   13  14 2
            36   25  27 1
            37   26  18 1
            38    7   8 1
            39   14  15 1
            40   28  29 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 2
            45   43  46 1
            46   44  47 2
            47   44  48 1
            48   46  49 2
            49   48  50 1
            50   46  47 1
///
ENTRY       C05814                      Compound
NAME        2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinone
FORMULA     C48H72O3
MASS        696.5481
REACTION    R04990 R06146
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-       2.1.1.-
DBLINKS     PubChem: 8109
            ChEBI: 28636
            3DMET: B00853
            NIKKAJI: J28.579J
ATOM        51
            1   C1b C    24.0895   -6.0148
            2   C2b C    24.8457   -5.6356
            3   C1b C    23.3251   -5.6356
            4   C2c C    25.6101   -6.0148
            5   C1a C    26.3663   -5.6356
            6   C1a C    25.6101   -6.7856
            7   C1b C    21.0608   -6.0148
            8   C2b C    21.8211   -5.6356
            9   C1b C    20.3047   -5.6356
            10  C2c C    22.5689   -6.0148
            11  C1a C    22.5689   -6.7856
            12  C1b C    14.9961   -6.0135
            13  C2b C    15.7606   -5.6343
            14  C2c C    16.5126   -6.0135
            15  C1b C    17.2687   -5.6343
            16  C1a C    16.5126   -6.7843
            17  C1b C    18.0290   -6.0135
            18  C1b C    11.9702   -6.0135
            19  C2b C    12.7263   -5.6343
            20  C2c C    13.4866   -6.0135
            21  C1b C    14.2428   -5.6343
            22  C1a C    13.4866   -6.7843
            23  C1b C     8.9498   -6.0135
            24  C2b C     9.7059   -5.6343
            25  C2c C    10.4580   -6.0135
            26  C1b C    11.2099   -5.6343
            27  C1a C    10.4580   -6.7843
            28  C1b C     5.9128   -6.0135
            29  C2b C     6.6689   -5.6343
            30  C2c C     7.4334   -6.0135
            31  C1b C     8.1895   -5.6343
            32  C1a C     7.4334   -6.7843
            33  C1b C     2.8878   -6.0135
            34  C2b C     3.6439   -5.6343
            35  C2c C     4.3959   -6.0135
            36  C1b C     5.1562   -5.6343
            37  C1a C     4.3959   -6.7843
            38  C2b C    18.7851   -5.6343
            39  C2c C    19.5454   -6.0135
            40  C1a C    19.5454   -6.7843
            41  C2y C     2.1288   -5.6427
            42  C5x C     1.4474   -6.0413
            43  C2y C     2.1288   -4.8475
            44  C2y C     0.7557   -5.6427
            45  O5x O     1.4474   -6.8329
            46  C5x C     1.4474   -4.4475
            47  C1a C     2.8342   -4.4372
            48  C2x C     0.7557   -4.8475
            49  O2a O     0.0427   -6.0447
            50  O5x O     1.4509   -3.6283
            51  C1a C    -0.6669   -5.6427
BOND        51
            1    14  16 1
            2    30  31 1
            3     7   9 1
            4    30  32 1
            5    31  23 1
            6    15  17 1
            7     4   5 1
            8    33  34 1
            9     8  10 2
            10   34  35 2
            11   18  19 1
            12   35  36 1
            13   10   3 1
            14   35  37 1
            15   36  28 1
            16   19  20 2
            17   17  38 1
            18    1   3 1
            19   38  39 2
            20   39   9 1
            21   20  21 1
            22   39  40 1
            23   10  11 1
            24   20  22 1
            25   21  12 1
            26    4   6 1
            27    1   2 1
            28   23  24 1
            29   12  13 1
            30   41  33 1
            31   24  25 2
            32    2   4 2
            33   25  26 1
            34   13  14 2
            35   25  27 1
            36   26  18 1
            37    7   8 1
            38   14  15 1
            39   28  29 1
            40   29  30 2
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 2
            45   43  46 1
            46   43  47 1
            47   44  48 2
            48   44  49 1
            49   46  50 2
            50   49  51 1
            51   46  48 1
///
ENTRY       C05815                      Compound
NAME        2-Octaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone
FORMULA     C48H72O4
MASS        712.5431
REACTION    R05614 R06146
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-       2.1.1.64
DBLINKS     PubChem: 8110
            ChEBI: 27688
            KNApSAcK: C00019349
            3DMET: B00854
            NIKKAJI: J2.759.807B
ATOM        52
            1   C1b C    18.3215   -8.1694
            2   C2b C    19.0401   -7.7527
            3   C2c C    19.7588   -8.1694
            4   C1a C    20.4774   -7.7527
            5   C1a C    19.7588   -8.9986
            6   C1b C    15.4511   -8.1694
            7   C2b C    16.1656   -7.7527
            8   C2c C    16.8842   -8.1694
            9   C1b C    17.6029   -7.7527
            10  C1a C    16.8842   -8.9986
            11  C1b C    12.5766   -8.1694
            12  C2b C    13.2952   -7.7527
            13  C2c C    14.0138   -8.1694
            14  C1b C    14.7325   -7.7527
            15  C1a C    14.0138   -8.9986
            16  C1b C     9.7057   -8.1694
            17  C2b C    10.4202   -7.7527
            18  C2c C    11.1388   -8.1694
            19  C1b C    11.8575   -7.7527
            20  C1a C    11.1388   -8.9986
            21  C1b C     6.8307   -8.1694
            22  C2b C     7.5494   -7.7527
            23  C2c C     8.2680   -8.1694
            24  C1b C     8.9866   -7.7527
            25  C1a C     8.2680   -8.9986
            26  C1b C     3.9641   -8.1694
            27  C2b C     4.6785   -7.7527
            28  C2c C     5.3972   -8.1694
            29  C1b C     6.1158   -7.7527
            30  C1a C     5.3972   -8.9986
            31  C1b C     1.0928   -8.1694
            32  C2b C     1.8114   -7.7527
            33  C2c C     2.5301   -8.1694
            34  C1b C     3.2487   -7.7527
            35  C1a C     2.5301   -8.9986
            36  C1b C    -1.7776   -8.1694
            37  C2b C    -1.0590   -7.7527
            38  C2c C    -0.3445   -8.1694
            39  C1b C     0.3741   -7.7527
            40  C1a C    -0.3445   -8.9986
            41  C2y C    -2.5224   -7.7453
            42  C5x C    -3.2121   -8.1487
            43  C2y C    -2.5224   -6.9418
            44  C2y C    -3.9121   -7.7453
            45  O5x O    -3.2121   -8.9522
            46  C5x C    -3.2121   -6.5384
            47  C1a C    -1.8052   -6.5280
            48  C2y C    -3.9121   -6.9418
            49  O2a O    -4.6301   -8.1556
            50  O5x O    -3.2086   -5.7142
            51  O1a O    -4.6301   -6.5280
            52  C1a C    -5.3439   -7.7418
BOND        52
            1    26  27 1
            2    14   6 1
            3    27  28 2
            4     7   8 2
            5    28  29 1
            6    29  21 1
            7    13  15 1
            8    28  30 1
            9     8   9 1
            10   31  32 1
            11   16  17 1
            12   32  33 2
            13    9   1 1
            14   33  34 1
            15   34  26 1
            16   17  18 2
            17   33  35 1
            18    3   5 1
            19   18  19 1
            20   36  37 1
            21   19  11 1
            22   37  38 2
            23    8  10 1
            24   38  39 1
            25   39  31 1
            26   18  20 1
            27   38  40 1
            28    2   3 2
            29    1   2 1
            30   21  22 1
            31   11  12 1
            32   22  23 2
            33    6   7 1
            34   23  24 1
            35   24  16 1
            36   12  13 2
            37   23  25 1
            38    3   4 1
            39   13  14 1
            40   41  42 1
            41   41  43 2
            42   41  36 1
            43   42  44 1
            44   42  45 2
            45   43  46 1
            46   43  47 1
            47   44  48 2
            48   44  49 1
            49   46  50 2
            50   48  51 1
            51   49  52 1
            52   46  48 1
///
ENTRY       C05817                      Compound
NAME        (1R,6R)-6-Hydroxy-2-succinylcyclohexa-2,4-diene-1-carboxylate;
            (1R,6R)-2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate;
            SHCHC
FORMULA     C11H12O6
MASS        240.0634
REACTION    R04031 R08166
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.2.1.113       4.2.99.20
DBLINKS     PubChem: 8112
            ChEBI: 39564
            PDB-CCD: 164
            3DMET: B05119
            NIKKAJI: J2.759.808K
ATOM        17
            1   C1y C    10.6400  -29.4000
            2   C2x C    10.6400  -30.8000
            3   C2x C    11.8524  -31.5000
            4   C2x C    13.0649  -30.8000
            5   C2y C    13.0649  -29.4000
            6   C1y C    11.8524  -28.7000
            7   C6a C    11.8524  -27.3002
            8   O1a O     9.4276  -28.7000
            9   C5a C    14.3024  -28.7000
            10  C1b C    15.5149  -29.4000
            11  C1b C    16.7273  -28.7000
            12  C6a C    17.9397  -29.4000
            13  O6a O    19.1522  -28.7000
            14  O5a O    14.3086  -27.3003
            15  O6a O    17.9397  -30.7999
            16  O6a O    13.0480  -26.6097
            17  O6a O    10.6232  -26.5904
BOND        17
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 1 #Down
            8     1   8 1 #Up
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 2
            15   12  15 2
            16    7  16 2
            17    7  17 1
///
ENTRY       C05818                      Compound
NAME        2-Demethylmenaquinone
FORMULA     C15H14O2(C5H8)n
REMARK
REACTION    R04993 R05617
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.-         2.5.1.74
DBLINKS     PubChem: 8113
            ChEBI: 28192
ATOM        22
            1   C8x C    16.5900  -16.2400
            2   C8x C    16.5900  -17.6400
            3   C8x C    17.7800  -18.3400
            4   C8y C    19.0400  -17.6400
            5   C8y C    19.0400  -16.2400
            6   C8x C    17.7800  -15.5400
            7   C5x C    20.2300  -18.3400
            8   C2y C    21.4200  -17.6400
            9   C2x C    21.4200  -16.2400
            10  C5x C    20.2300  -15.5400
            11  O5x O    20.2300  -14.1400
            12  O5x O    20.2300  -19.7400
            13  C1b C    22.6100  -18.3400
            14  C2b C    23.8700  -17.6400
            15  C2c C    25.0600  -18.3400
            16  C1b C    26.2500  -17.6400
            17  C1b C    27.5100  -18.3400
            18  C2b C    28.7000  -17.6400
            19  C2c C    29.8900  -18.3400
            20  C1a C    31.1500  -17.6400
            21  C1a C    25.0600  -19.7400
            22  C1a C    29.8900  -19.7400
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   10  11 2
            13    7  12 2
            14    8  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  21 1
            23   19  22 1
BRACKET     1    22.1900  -19.1100   22.1900  -16.8700
            1    26.8100  -16.8700   26.8100  -19.1100
            1  n
  ORIGINAL  1   13  14  15  16  21
  REPEAT    1
///
ENTRY       C05819                      Compound
NAME        Menaquinol;
            Reduced menaquinone;
            Vitamin K2 hydroquinone;
            Reduced vitamin K2
FORMULA     C16H18O2(C5H8)n
REACTION    R02964 R02965
ENZYME      1.6.5.2         1.12.5.1
DBLINKS     PubChem: 8114
            ChEBI: 18151
ATOM        23
            1   C8x C    13.4400  -14.7700
            2   C8x C    13.4400  -16.1700
            3   C8x C    14.6524  -16.8700
            4   C8y C    15.8649  -16.1700
            5   C8y C    15.8649  -14.7700
            6   C8x C    14.6524  -14.0700
            7   C8y C    17.0773  -16.8700
            8   C8y C    18.2897  -16.1700
            9   C8y C    18.2897  -14.7700
            10  C8y C    17.0773  -14.0700
            11  O1a O    17.0773  -12.6700
            12  O1a O    17.0773  -18.2700
            13  C1b C    19.4873  -14.0785
            14  C1a C    19.4873  -16.8615
            15  C2b C    20.6756  -14.7645
            16  C2c C    21.8664  -14.0769
            17  C1b C    23.0560  -14.7637
            18  C1b C    24.2461  -14.0765
            19  C2b C    25.4362  -14.7635
            20  C2c C    26.6261  -14.0763
            21  C1a C    27.8162  -14.7635
            22  C1a C    26.6261  -12.6702
            23  C1a C    21.8664  -12.6702
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13    7  12 1
            14    9  13 1
            15    8  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   20  22 1
            24   16  23 1
BRACKET     1    19.0400  -15.6100   19.0400  -12.9500
            1    23.5900  -12.9500   23.5900  -15.6100
            1  n
  ORIGINAL  1   13  15  16  17  23
  REPEAT    1
///
ENTRY       C05820                      Compound
NAME        (L-Seryl)adenylate;
            L-Seryl-adenylate
FORMULA     C13H19N6O9P
MASS        434.0951
DBLINKS     PubChem: 8115
            NIKKAJI: J2.759.865J
ATOM        29
            1   N4y N    29.1659  -20.5567
            2   C8y C    30.2389  -21.2974
            3   C1y C    27.8830  -20.9766
            4   C8x C    29.6499  -19.1571
            5   C8y C    31.4752  -20.3875
            6   N5x N    30.3730  -22.7201
            7   O2x O    26.7400  -20.1193
            8   C1y C    27.4514  -22.2304
            9   N5x N    31.1021  -19.1630
            10  C8y C    32.7349  -20.9416
            11  C8x C    31.7026  -23.3091
            12  C1y C    25.6321  -20.9182
            13  C1y C    26.0635  -22.2304
            14  O1a O    28.1105  -23.3675
            15  N5x N    32.8981  -22.4345
            16  N1a N    33.8427  -20.1136
            17  C1b C    24.3083  -20.4868
            18  O1a O    25.6145  -23.5542
            19  O2b O    23.2703  -21.4139
            20  P1b P    21.8707  -21.4139
            21  O1c O    21.8650  -22.8135
            22  O7a O    20.4771  -21.4139
            23  O1c O    21.8650  -20.0202
            24  C7a C    19.2976  -20.7200
            25  C1c C    18.0851  -21.4200
            26  C1b C    16.8727  -20.7200
            27  O1a O    15.6603  -21.4200
            28  O6a O    19.2976  -19.3200
            29  N1a N    18.0851  -22.8200
BOND        31
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    5   9 1
            24   11  15 1
            25   12  13 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   24  28 2
            31   25  29 1 #Down
///
ENTRY       C05821            NRP       Compound
NAME        Enterochelin;
            Enterobactin;
            Tri-(2,3-dihydroxy-N-benzoyl-L-serine)-ester;
            Tri-(N-(2,3-dihydroxybenzoyl)-L-serine)-ester
FORMULA     C30H27N3O15
MASS        669.1442
SEQUENCE    0 DHBA  1 Ser  (Trimer)
  GENE      0 entE [UP:P10378]; entB [UP:P0ADI4]; 1 entF [UP:P11454]
  ORGANISM  Escherichia coli
REMARK
PATHWAY     ko01053  Biosynthesis of siderophore group nonribosomal peptides
            map01061  Biosynthesis of phenylpropanoids
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 28384-96-5
            PubChem: 8116
            ChEBI: 28855
            KNApSAcK: C00000735
            PDB-CCD: EB4
            NIKKAJI: J17.543I
ATOM        48
            1   C8y C     7.1980  -18.4151
            2   C5a C     7.1980  -17.5833
            3   C8y C     7.9194  -18.8220
            4   C8x C     6.4835  -18.8220
            5   N1b N     7.9159  -17.1689
            6   O5a O     6.4801  -17.1689
            7   C8y C     7.9194  -19.6503
            8   O1a O     8.6374  -18.4082
            9   C8x C     6.4835  -19.6503
            10  C1y C     7.9159  -16.3371
            11  C8x C     7.2014  -20.0682
            12  O1a O     8.6374  -20.0682
            13  C7x C     8.6339  -15.9267
            14  C1x C     7.1980  -15.9267
            15  O7x O     8.6339  -15.0984
            16  O6a O     9.3553  -16.3371
            17  O7x O     7.1980  -15.0984
            18  C1x C     9.3553  -14.6805
            19  C7x C     6.4801  -14.6805
            20  C1y C     9.3553  -13.8522
            21  C1y C     6.4801  -13.8522
            22  O6a O     5.7663  -15.0984
            23  N1b N    10.0733  -13.4384
            24  C7x C     8.6339  -13.4384
            25  N1b N     5.7663  -13.4384
            26  C1x C     7.1980  -13.4384
            27  C5a C    10.7913  -13.8522
            28  O7x O     7.9159  -13.8522
            29  O6a O     8.6339  -12.6100
            30  C5a C     5.0448  -13.8522
            31  C8y C    11.5092  -13.4384
            32  O5a O    10.7913  -14.6805
            33  C8y C     4.3268  -13.4384
            34  O5a O     5.0448  -14.6805
            35  C8y C    12.2195  -13.8487
            36  C8x C    11.5057  -12.6066
            37  C8y C     3.6124  -13.8556
            38  C8x C     4.3303  -12.6135
            39  C8y C    12.9375  -13.4384
            40  O1a O    12.2195  -14.6805
            41  C8x C    12.2195  -12.1921
            42  C8y C     2.8944  -13.4418
            43  O1a O     3.6158  -14.6839
            44  C8x C     3.6124  -12.1956
            45  C8x C    12.9375  -12.6066
            46  O1a O    13.6555  -13.8487
            47  C8x C     2.8944  -12.6135
            48  O1a O     2.1730  -13.8556
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9    10   5 1 #Up
            10    7  11 1
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1 #Up
            23   20  24 1
            24   21  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 2
            29   25  30 1
            30   27  31 1
            31   27  32 2
            32   30  33 1
            33   30  34 2
            34   31  35 2
            35   31  36 1
            36   33  37 1
            37   33  38 2
            38   35  39 1
            39   35  40 1
            40   36  41 2
            41   37  42 2
            42   37  43 1
            43   38  44 1
            44   39  45 2
            45   39  46 1
            46   42  47 1
            47   42  48 1
            48    9  11 2
            49   26  28 1
            50   41  45 1
            51   44  47 2
///
ENTRY       C05822                      Compound
NAME        3'-CMP;
            Cytidine 3'-phosphate
FORMULA     C9H14N3O8P
MASS        323.0519
REACTION    R02370 R03929
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      3.1.3.6         3.1.4.16
DBLINKS     CAS: 84-52-6
            PubChem: 8117
            ChEBI: 53013
            PDB-CCD: C3P
            3DMET: B01898
            NIKKAJI: J60.869F
ATOM        21
            1   C1y C     0.6448   -0.2310
            2   N4y N     1.1379    1.0759
            3   C1y C     0.4034   -0.9690
            4   O2x O    -0.0069    0.2345
            5   C8y C     0.4552    1.4759
            6   C8x C     1.8241    1.4621
            7   C1y C    -0.3862   -0.9690
            8   O1a O     0.8690   -1.5966
            9   C1y C    -0.6379   -0.2207
            10  N5x N     0.4586    2.2586
            11  O5x O    -0.2241    1.0862
            12  C8x C     1.8241    2.2552
            13  O2b O    -0.8483   -1.6035
            14  C1b C    -1.3793    0.0103
            15  C8y C     1.1379    2.6552
            16  P1b P    -1.1759   -2.3966
            17  O1a O    -1.9552   -0.5172
            18  N1a N     1.1379    3.4345
            19  O1c O    -0.3172   -2.3966
            20  O1c O    -1.7862   -1.7931
            21  O1c O    -1.1759   -3.2586
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Down
            13    9  14 1 #Up
            14   10  15 2
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1
            20   16  21 2
            21    7   9 1
            22   12  15 1
///
ENTRY       C05823                      Compound
NAME        3-Mercaptolactate;
            L-3-Mercaptolactate;
            (R)-3-Mercaptolactate
FORMULA     C3H6O3S
MASS        122.0038
REACTION    R03104
PATHWAY     ko00270  Cysteine and methionine metabolism
ENZYME      1.1.1.27
DBLINKS     PubChem: 8118
            3DMET: B05120
            NIKKAJI: J397.550I
ATOM        7
            1   C1c C    27.2021  -21.7164
            2   C6a C    28.4080  -21.0200
            3   C1b C    25.9835  -21.0266
            4   O1a O    27.1957  -23.1220
            5   O6a O    28.4014  -19.6145
            6   O6a O    29.6266  -21.7100
            7   S1a S    24.7777  -21.7293
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
///
ENTRY       C05824                      Compound
NAME        S-Sulfo-L-cysteine
FORMULA     C3H7NO5S2
MASS        200.9766
REACTION    R02409 R03132 R04860
PATHWAY     ko00270  Cysteine and methionine metabolism
ENZYME      1.8.4.3         2.5.1.47        2.5.1.48
DBLINKS     CAS: 1637-71-4
            PubChem: 8119
            PDB-CCD: CSU
            3DMET: B01899
            NIKKAJI: J832.997D
ATOM        11
            1   S4a S    19.7195  -16.5101
            2   S3a S    20.9351  -15.8145
            3   O1d O    18.4982  -15.8028
            4   O1d O    19.7136  -17.9068
            5   O1d O    19.3630  -15.1542
            6   C1b C    22.1506  -16.5158
            7   C1c C    23.3526  -15.8071
            8   C6a C    24.5601  -16.5062
            9   O6a O    25.7677  -15.7999
            10  N1a N    23.3470  -14.4088
            11  O6a O    24.5632  -17.9044
BOND        10
            1     2   6 1
            2     6   7 1
            3     1   2 1
            4     7   8 1
            5     1   3 1
            6     8   9 1
            7     1   4 2
            8     7  10 1 #Down
            9     1   5 2
            10    8  11 2
///
ENTRY       C05825                      Compound
NAME        2-Amino-5-oxohexanoate
FORMULA     C6H11NO3
MASS        145.0739
REACTION    R04687 R04688
PATHWAY     ko00310  Lysine degradation
ENZYME      1.4.1.12
DBLINKS     PubChem: 8120
            ChEBI: 1010
            3DMET: B00855
            NIKKAJI: J137.029D
ATOM        10
            1   C1c C     5.8517  -12.2461
            2   C1b C     5.1361  -11.8355
            3   C6a C     6.5667  -11.8320
            4   N1a N     5.8483  -13.0770
            5   C1b C     4.4246  -12.2530
            6   O6a O     7.2823  -12.2427
            7   O6a O     6.5633  -11.0012
            8   C5a C     3.7130  -11.8389
            9   C1a C     2.9940  -12.2565
            10  O5a O     3.7082  -11.0151
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C05827                      Compound
NAME        Methylimidazole acetaldehyde;
            1-Methylimidazole-4-acetaldehyde;
            Methylimidazoleacetaldehyde
FORMULA     C6H8N2O
MASS        124.0637
REACTION    R04674 R04996
PATHWAY     ko00340  Histidine metabolism
ENZYME      1.2.1.5         1.4.3.4
DBLINKS     CAS: 19639-03-3
            PubChem: 8121
            ChEBI: 28104
            3DMET: B00856
            NIKKAJI: J417.576J
ATOM        9
            1   C8y C    28.2087  -22.7915
            2   C8x C    28.6324  -21.4629
            3   N5x N    26.7966  -22.7980
            4   C1b C    28.8893  -23.9983
            5   N4y N    27.4963  -20.6476
            6   C8x C    26.3600  -21.4629
            7   C4a C    30.2949  -23.9983
            8   C1a C    27.4835  -19.2419
            9   O4a O    30.9947  -25.2051
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     7   9 2
            9     5   6 1
///
ENTRY       C05828                      Compound
NAME        Methylimidazoleacetic acid;
            Tele-methylimidazoleacetic acid;
            1-Methyl-4-imidazoleacetic acid;
            1-Methylimidazole-4-acetate;
            Methylimidazoleacetate
FORMULA     C6H8N2O2
MASS        140.0586
REACTION    R04996
PATHWAY     ko00340  Histidine metabolism
ENZYME      1.2.1.5
DBLINKS     CAS: 2625-49-2
            PubChem: 8122
            3DMET: B00857
            NIKKAJI: J257.475F
ATOM        10
            1   C8y C    28.2255  -22.7533
            2   C8x C    28.6492  -21.4240
            3   N5x N    26.8126  -22.7596
            4   C1b C    28.9062  -23.9604
            5   N4y N    27.5126  -20.6083
            6   C8x C    26.3760  -21.4240
            7   C6a C    30.3124  -23.9604
            8   C1a C    27.4998  -19.2020
            9   O6a O    30.9996  -22.7468
            10  O6a O    31.0125  -25.1678
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    5   6 1
///
ENTRY       C05829                      Compound
NAME        N-Carbamyl-L-glutamate
FORMULA     C6H10N2O5
MASS        190.059
REMARK      Same as: D07130
REACTION    R00254 R04875
PATHWAY     ko00340  Histidine metabolism
ENZYME      3.5.1.87
DBLINKS     PubChem: 8123
            3DMET: B00858
            NIKKAJI: J2.088.972A
ATOM        13
            1   C1c C     0.0586   -0.5345
            2   C1b C     0.4310    0.1172
            3   N1b N    -0.5862   -0.9138
            4   C6a C     0.7034   -0.9069
            5   C1b C     0.0517    0.7655
            6   C5a C    -1.2310   -0.5379
            7   O6a O     1.3517   -0.5276
            8   O6a O     0.7000   -1.6586
            9   C6a C     0.4207    1.4172
            10  N1a N    -1.8793   -0.9172
            11  O5a O    -1.2379    0.2138
            12  O6a O     0.0414    2.0655
            13  O6a O     1.1724    1.4172
BOND        12
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12    9  13 2
///
ENTRY       C05830                      Compound
NAME        8-Methoxykynurenate
FORMULA     C11H9NO4
MASS        219.0532
REACTION    R03955
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      2.1.1.-
DBLINKS     PubChem: 8124
            3DMET: B00859
            NIKKAJI: J13.735I
ATOM        16
            1   C8y C    34.1133  -25.7046
            2   C8y C    34.1262  -24.3012
            3   C8y C    32.9032  -26.3932
            4   N5x N    35.3235  -26.4189
            5   C8y C    35.3492  -23.6126
            6   C8x C    32.9161  -23.5932
            7   C8x C    31.6933  -25.6851
            8   O2a O    32.8903  -27.7900
            9   C8y C    36.5400  -25.7303
            10  C8x C    36.5528  -24.3270
            11  O1a O    35.3364  -22.2093
            12  C8x C    31.6996  -24.2883
            13  C1a C    33.8817  -28.7748
            14  C6a C    37.7436  -26.4255
            15  O6a O    38.9537  -25.7174
            16  O6a O    37.7372  -27.8286
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14   14  15 1
            15   14  16 2
            16    7  12 2
            17    9  10 1
///
ENTRY       C05831                      Compound
NAME        3-Methoxyanthranilate;
            3-Methoxyanthranilic acid
FORMULA     C8H9NO3
MASS        167.0582
REACTION    R02671
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      2.1.1.-
DBLINKS     PubChem: 8125
            ChEBI: 27440
            3DMET: B00860
            NIKKAJI: J516.182G
ATOM        12
            1   C8y C     0.1276    0.5483
            2   C8y C     0.1241   -0.2793
            3   C8x C    -0.5897    0.9655
            4   C6a C     0.8379    0.9690
            5   C8y C    -0.6000   -0.6931
            6   N1a N     0.8310   -0.6931
            7   C8x C    -1.3103    0.5552
            8   O6a O     1.5517    0.5552
            9   O6a O     0.8379    1.7931
            10  C8x C    -1.3138   -0.2724
            11  O2a O    -0.6069   -1.5207
            12  C1a C     0.1103   -1.9310
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11   11  12 1
            12    7  10 2
///
ENTRY       C05832                      Compound
NAME        5-Hydroxyindoleacetylglycine
FORMULA     C12H12N2O4
MASS        248.0797
REACTION    R04906
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      6.3.2.-
DBLINKS     PubChem: 8126
            3DMET: B00861
            NIKKAJI: J2.759.911G
ATOM        18
            1   C8y C    -1.4379    0.1241
            2   C8y C    -1.4414   -0.6276
            3   C8y C    -0.1379    0.1172
            4   C8x C    -2.0862    0.5000
            5   N4x N    -0.7931   -1.0069
            6   C8x C    -2.0931   -1.0000
            7   C8x C    -0.1379   -0.6345
            8   C1b C     0.5103    0.4966
            9   C8y C    -2.7379    0.1310
            10  C8x C    -2.7414   -0.6207
            11  C5a C     1.1552    0.1207
            12  O1a O    -3.3862    0.5069
            13  N1b N     1.8000    0.5000
            14  O5a O     1.1517   -0.6276
            15  C1b C     2.4483    0.1276
            16  C6a C     3.0931    0.5069
            17  O6a O     3.7379    0.1310
            18  O6a O     3.0897    1.2552
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 2
            18    5   7 1
            19    9  10 2
///
ENTRY       C05834                      Compound
NAME        3-Methyldioxyindole;
            3-Hydroxy-3-methyloxindole
FORMULA     C9H9NO2
MASS        163.0633
REACTION    R03092
PATHWAY     ko00380  Tryptophan metabolism
DBLINKS     PubChem: 8127
            ChEBI: 28254
            3DMET: B05121
            NIKKAJI: J562.257C
ATOM        12
            1   C8y C    -0.3931    0.3448
            2   C8y C    -0.3966   -0.4034
            3   C1z C     0.9069    0.3414
            4   C8x C    -1.0414    0.7241
            5   N1x N     0.2517   -0.7828
            6   C8x C    -1.0483   -0.7759
            7   C5x C     0.9034   -0.4103
            8   C1a C     1.5552    0.7207
            9   O1a O     1.1000    1.0655
            10  C8x C    -1.6931    0.3552
            11  C8x C    -1.6965   -0.3966
            12  O5x O     1.5483   -0.7828
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 1
            11    7  12 2
            12    5   7 1
            13   10  11 2
///
ENTRY       C05835                      Compound
NAME        2-Formaminobenzoylacetate
FORMULA     C10H9NO4
MASS        207.0532
REACTION    R00991 R03097
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      1.13.11.-
DBLINKS     PubChem: 8128
            3DMET: B00862
            NIKKAJI: J1.771.655G
ATOM        15
            1   C8y C    -0.5966    0.1448
            2   C8y C    -0.6000   -0.6069
            3   C5a C     0.0448    0.5276
            4   C8x C    -1.2448    0.5207
            5   C8x C    -1.2517   -0.9793
            6   N1b N     0.0414   -0.9793
            7   C1b C     0.6897    0.1517
            8   O5a O     0.0414    1.2759
            9   C8x C    -1.8966    0.1517
            10  C8x C    -1.9000   -0.6000
            11  C4a C     0.6862   -0.6000
            12  C6a C     1.3379    0.5310
            13  O4a O     1.3345   -0.9724
            14  O6a O     1.9828    0.1552
            15  O6a O     1.3345    1.2793
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 2
            15    9  10 2
///
ENTRY       C05837                      Compound
NAME        Glucobrassicin;
            Indolylmethyl glucosinolate
FORMULA     C16H20N2O9S2
MASS        448.061
REMARK
REACTION    R04094 R08167
PATHWAY     ko00380  Tryptophan metabolism
            ko00966  Glucosinolate biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.8.2.-         3.2.1.147
DBLINKS     CAS: 4356-52-9
            PubChem: 8130
            ChEBI: 29028
            KNApSAcK: C00000125
            3DMET: B05122
            NIKKAJI: J37.088F
ATOM        29
            1   C8y C    -2.0862    1.0690
            2   C8y C    -0.7862    1.0621
            3   C8y C    -2.0897    0.3172
            4   C8x C    -2.7345    1.4448
            5   C1b C    -0.1414    1.4414
            6   C8x C    -0.7897    0.3103
            7   N4x N    -1.4414   -0.0621
            8   C8x C    -2.7414   -0.0552
            9   C8x C    -3.3862    1.0759
            10  C2c C     0.5069    1.0655
            11  C8x C    -3.3897    0.3241
            12  S2a S     0.5000    0.3172
            13  N2b N     1.1517    1.4448
            14  C1y C     0.5103   -0.4931
            15  O2a O     1.7966    1.8241
            16  O2x O    -0.1414   -0.8690
            17  C1y C     1.1586   -0.8724
            18  S4a S     2.5000    1.2966
            19  C1y C    -0.1414   -1.6172
            20  C1y C     1.1552   -1.6207
            21  O1a O     1.8035   -0.5000
            22  O1d O     3.2310    0.8379
            23  O1d O     3.1069    1.9828
            24  O1d O     1.8759    0.6483
            25  C1y C     0.5069   -1.9931
            26  C1b C    -0.7897   -2.0035
            27  O1a O     1.8000   -2.0000
            28  O1a O     0.5000   -2.7448
            29  O1a O    -1.4448   -1.6345
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   14  12 1 #Up
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 1
            22   18  23 2
            23   18  24 2
            24   19  25 1
            25   19  26 1 #Up
            26   20  27 1 #Up
            27   25  28 1 #Down
            28   26  29 1
            29    6   7 1
            30    9  11 2
            31   20  25 1
///
ENTRY       C05838                      Compound
NAME        cis-2-Hydroxycinnamate;
            2-Coumarinate
FORMULA     C9H8O3
MASS        164.0473
REMARK
REACTION    R04998 R04999
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      3.2.1.21
DBLINKS     PubChem: 8131
            ChEBI: 28873
            3DMET: B00864
            NIKKAJI: J2.367.125E
ATOM        12
            1   C8y C    36.1900  -12.4600
            2   C8y C    36.1900  -13.8600
            3   C8x C    34.9300  -14.5600
            4   C8x C    33.7400  -13.8600
            5   C8x C    33.7400  -12.4600
            6   C8x C    34.9300  -11.7600
            7   O1a O    36.1900  -15.4000
            8   C2b C    37.3800  -11.7600
            9   C2b C    38.5700  -12.4600
            10  C6a C    38.5700  -13.8600
            11  O6a O    39.7600  -14.5600
            12  O6a O    37.5200  -14.5600
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   10  12 1
///
ENTRY       C05839                      Compound
NAME        cis-beta-D-Glucosyl-2-hydroxycinnamate;
            beta-D-Glucosyl-2-coumarinate
FORMULA     C15H18O8
MASS        326.1002
REMARK
REACTION    R04686 R04998
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      3.2.1.21        5.2.1.-
DBLINKS     PubChem: 8132
            3DMET: B01900
            NIKKAJI: J1.836.894C
ATOM        23
            1   C8y C    37.7300   -9.4500
            2   C8y C    37.7300  -10.8500
            3   C8x C    36.4700  -11.5500
            4   C8x C    35.2800  -10.8500
            5   C8x C    35.2800   -9.4500
            6   C8x C    36.4700   -8.7500
            7   O2a O    37.7300  -12.3900
            8   C2b C    38.9200   -8.7500
            9   C2b C    40.1100   -9.4500
            10  C6a C    40.1100  -10.8500
            11  O6a O    41.3000  -11.5500
            12  O6a O    39.0600  -11.5500
            13  C1y C    36.5176  -13.0900
            14  O2x O    35.3221  -12.3996
            15  C1y C    34.1096  -13.0995
            16  C1y C    34.1094  -14.4995
            17  C1y C    35.3049  -15.1899
            18  C1y C    36.5174  -14.4900
            19  O1a O    35.3047  -16.5898
            20  C1b C    32.8784  -12.3885
            21  O1a O    31.6815  -13.0795
            22  O1a O    32.8866  -15.2054
            23  O1a O    37.7466  -15.2000
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13   13   7 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   17  19 1 #Up
            21   15  20 1 #Up
            22   20  21 1
            23   16  22 1 #Down
            24   18  23 1 #Down
///
ENTRY       C05840                      Compound
NAME        Iminoaspartate;
            Iminoaspartic acid;
            Iminosuccinate
FORMULA     C4H5NO4
MASS        131.0219
REACTION    R00481 R04292 R07407 R07410
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
            ko01100  Metabolic pathways
ENZYME      1.4.1.21        1.4.3.16        2.5.1.72
DBLINKS     PubChem: 8133
            ChEBI: 50616
            KNApSAcK: C00007565
            3DMET: B00865
            NIKKAJI: J1.894.303D
ATOM        9
            1   C2c C     0.2897    0.0828
            2   C1b C    -0.3552   -0.2897
            3   C6a C     0.9345   -0.2897
            4   N2a N     0.2862    0.8345
            5   C6a C    -1.0069    0.0793
            6   O6a O     1.5828    0.0897
            7   O6a O     0.9310   -1.0414
            8   O6a O    -1.6517   -0.2966
            9   O6a O    -1.0103    0.8310
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
///
ENTRY       C05841                      Compound
NAME        Nicotinate D-ribonucleoside
FORMULA     C11H14NO6
MASS        256.0821
REACTION    R02295 R03346 R03347
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
ENZYME      2.4.2.1         2.7.1.-         3.1.3.5
DBLINKS     PubChem: 8134
            ChEBI: 27748
            3DMET: B01901
            NIKKAJI: J2.759.974E
ATOM        18
            1   C1y C    -0.1690   -0.5414
            2   N5y N     0.6276   -0.3241 #+
            3   O2x O    -0.8379   -0.0586
            4   C1y C    -0.4241   -1.3276
            5   C8x C     1.3517    0.0897
            6   C8x C    -0.0862    0.0966
            7   C1y C    -1.5035   -0.5448
            8   C1y C    -1.2483   -1.3276
            9   O1a O     0.1586   -1.9103
            10  C8y C     1.3552    0.9172
            11  C8x C    -0.0828    0.9241
            12  C1b C    -2.3138   -0.3241
            13  O1a O    -1.8414   -1.9103
            14  C8x C     0.6345    1.3345
            15  C6a C     2.0621    1.3414
            16  O1a O    -2.5241    0.4793
            17  O6a O     2.7793    0.9241
            18  O6a O     2.0586    2.1724
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18    7   8 1
            19   11  14 1
///
ENTRY       C05842                      Compound
NAME        N1-Methyl-2-pyridone-5-carboxamide;
            N'-Methyl-2-pyridone-5-carboxamide;
            1-Methyl-5-carboxylamide-2-pyridone
FORMULA     C7H8N2O2
MASS        152.0586
REACTION    R08408
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.3.1
DBLINKS     CAS: 701-44-0
            PubChem: 8135
            3DMET: B00866
            NIKKAJI: J121.846H
ATOM        11
            1   C8y C    35.7983  -17.5675
            2   C8x C    35.8048  -18.9616
            3   C8x C    34.5848  -16.8705
            4   C5a C    37.0054  -16.8510
            5   N4y N    34.5978  -19.6652
            6   C8x C    33.3779  -17.5739
            7   N1a N    38.2187  -17.5546
            8   O5a O    36.9988  -15.4440
            9   C8y C    33.3845  -18.9745
            10  C1a C    34.5914  -21.0657
            11  O5x O    32.1645  -19.6652
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    9  11 2
            11    6   9 1
///
ENTRY       C05843                      Compound
NAME        N1-Methyl-4-pyridone-5-carboxamide;
            N'-Methyl-4-pyridone-5-carboxamide;
            1-Methyl-4-pyridone-3-carboximide
FORMULA     C7H8N2O2
MASS        152.0586
REACTION    R04085
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.3.1
DBLINKS     CAS: 769-49-3
            PubChem: 8136
            3DMET: B01902
            NIKKAJI: J367.452E
ATOM        11
            1   C8y C    35.1585  -17.5985
            2   C8y C    33.9462  -16.9021
            3   C8x C    35.1649  -18.9978
            4   C5a C    36.3642  -16.8829
            5   C8x C    32.7405  -17.6050
            6   O5x O    33.9333  -15.4965
            7   N4y N    33.9591  -19.7007
            8   N1a N    37.5765  -17.5856
            9   O5a O    36.3579  -15.4770
            10  C8x C    32.7468  -19.0041
            11  C1a C    33.9528  -21.0998
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    7  11 1
            11    7  10 1
///
ENTRY       C05844                      Compound
NAME        5-L-Glutamyl-taurine;
            5-Glutamyl-taurine
FORMULA     C7H14N2O6S
MASS        254.0573
REACTION    R01687
PATHWAY     ko00430  Taurine and hypotaurine metabolism
ENZYME      2.3.2.2
DBLINKS     PubChem: 8137
            3DMET: B01903
            NIKKAJI: J12.619E
ATOM        16
            1   S4a S    -2.5517    0.0724
            2   C1b C    -1.9000   -0.3034
            3   O1d O    -3.2000    0.4483
            4   O1d O    -2.9276   -0.5724
            5   O1d O    -2.1793    0.7241
            6   C1b C    -1.2517    0.0690
            7   N1b N    -0.6000   -0.3069
            8   C5a C     0.0448    0.0690
            9   C1b C     0.6931   -0.3069
            10  O5a O     0.0414    0.8172
            11  C1b C     1.3379    0.0690
            12  C1c C     1.9828   -0.3069
            13  C6a C     2.6276    0.0690
            14  N1a N     1.9793   -1.0552
            15  O6a O     3.2759   -0.3069
            16  O6a O     2.6241    0.8172
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1 #Up
            14   13  15 1
            15   13  16 2
///
ENTRY       C05845                      Compound
NAME        N-Acetyl-D-galactosaminyldiphosphoundecaprenol
FORMULA     C54H87NO12P2
MASS        1003.5704
DBLINKS     PubChem: 8138
            NIKKAJI: J2.760.134K
ATOM        69
            1   C1b C    24.9625   -7.3916
            2   C2b C    25.6770   -6.9791
            3   C1b C    24.2481   -6.9791
            4   C2c C    26.3915   -7.3916
            5   C1a C    27.1059   -6.9791
            6   C1a C    26.3915   -8.2166
            7   C2b C     3.5332   -7.4204
            8   C2c C     4.2476   -7.0078
            9   C1b C     4.9621   -7.4204
            10  C1b C     2.8187   -7.0078
            11  O2b O     2.0876   -7.4454
            12  C1a C     4.2476   -6.1829
            13  C1b C    15.6748   -6.9988
            14  C2b C    16.3892   -7.4114
            15  C2c C    17.1037   -6.9988
            16  C1a C    17.1037   -6.1738
            17  C1b C    17.8146   -7.4072
            18  C1b C    11.3924   -7.0078
            19  C2b C    12.1068   -7.4204
            20  C2c C    12.8213   -7.0078
            21  C1a C    12.8213   -6.1829
            22  C1b C    13.5323   -7.4162
            23  C2b C     5.6766   -7.0078
            24  C2c C     6.3911   -7.4204
            25  C1a C     6.3911   -8.2454
            26  C1b C     7.1055   -7.0078
            27  C2b C     7.8200   -7.4204
            28  C2c C     8.5345   -7.0078
            29  C1a C     8.5345   -6.1829
            30  C1b C     9.2489   -7.4204
            31  C2b C     9.9634   -7.0078
            32  C2c C    10.6779   -7.4204
            33  C1a C    10.6779   -8.2454
            34  C2b C    14.2458   -7.0020
            35  C2c C    14.9612   -7.4130
            36  C1a C    14.9631   -8.2380
            37  C2b C    18.5282   -6.9930
            38  C2c C    19.2436   -7.4040
            39  C1b C    19.9571   -6.9898
            40  C1a C    19.2455   -8.2289
            41  C2b C    20.6726   -7.4007
            42  C2c C    21.3861   -6.9865
            43  C1b C    22.1056   -7.3975
            44  C1a C    21.3842   -6.1616
            45  C2b C    22.8150   -6.9833
            46  C2c C    23.5305   -7.3942
            47  C1a C    23.5323   -8.2192
            48  C1y C    -2.1549   -8.6231
            49  C1y C    -2.1549   -7.8356
            50  C1y C    -2.8904   -9.0148
            51  N1b N    -1.4235   -9.0148
            52  O2x O    -2.8904   -7.4364
            53  O2b O    -1.4235   -7.4330
            54  C1y C    -3.6320   -8.6231
            55  O1a O    -2.9008   -9.8024
            56  C5a C    -1.4269   -9.8024
            57  C1y C    -3.6320   -7.8356
            58  P1b P    -0.5701   -7.4330
            59  O1a O    -4.3616   -9.0113
            60  C1a C    -0.6991  -10.2015
            61  O5a O    -2.1694  -10.1981
            62  C1b C    -4.3616   -7.4364
            63  O2c O     0.2758   -7.4330
            64  O1c O    -0.5735   -6.6419
            65  O1c O    -0.5735   -8.2204
            66  O1a O    -4.3666   -6.6454
            67  P1b P     1.1334   -7.4330
            68  O1c O     1.1341   -6.6419
            69  O1c O     1.1341   -8.2204
BOND        69
            1     4   5 1
            2     1   3 1
            3     4   6 1
            4     1   2 1
            5     2   4 2
            6    15  16 1
            7    39  41 1
            8    24  25 1
            9    41  42 2
            10   15  17 1
            11   42  43 1
            12   24  26 1
            13   42  44 1
            14    8   9 1
            15   43  45 1
            16   26  27 1
            17   45  46 2
            18    8  12 1
            19   46   3 1
            20   27  28 2
            21   46  47 1
            22    7   8 2
            23   28  29 1
            24   18  19 1
            25   28  30 1
            26    7  10 1
            27   30  31 1
            28   19  20 2
            29   31  32 2
            30   13  14 1
            31   32  33 1
            32   32  18 1
            33   20  21 1
            34   22  34 1
            35   20  22 1
            36   34  35 2
            37   35  36 1
            38   35  13 1
            39   14  15 2
            40   17  37 1
            41    9  23 1
            42   37  38 2
            43   10  11 1
            44   38  39 1
            45   23  24 2
            46   38  40 1
            47   58  64 1
            48   58  65 2
            49   62  66 1
            50   63  67 1
            51   67  11 1
            52   67  68 1
            53   67  69 2
            54   54  57 1
            55   48  49 1
            56   48  50 1
            57   48  51 1 #Down
            58   49  52 1
            59   49  53 1 #Down
            60   50  54 1
            61   50  55 1 #Up
            62   51  56 1
            63   52  57 1
            64   53  58 1
            65   54  59 1 #Up
            66   56  60 1
            67   56  61 2
            68   57  62 1 #Up
            69   58  63 1
///
ENTRY       C05846                      Compound
NAME        (Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl-1,4-N-acetyl-D-
            glucosaminyldiphosphoundecaprenol
DBLINKS     PubChem: 8139
///
ENTRY       C05847                      Compound
NAME        all-trans-Polyprenyl diphosphate;
            Polyisopentenylpyrophosphate;
            Polyisopentenyldiphosphate;
            trans-Polyisopentenyldiphosphate;
            Polyprenyl diphosphate
FORMULA     C5H12O7P2(C5H8)n
REACTION    R05000
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.39        2.5.1.-
DBLINKS     PubChem: 8140
            ChEBI: 55337
            LipidBank: IIP0012 IIP0014 IIP0016 IIP0019 IIP0023
ATOM        19
            1   C2c C    25.7600  -15.7500
            2   C1a C    25.7600  -17.1500
            3   C1a C    26.9724  -15.0500
            4   C2b C    24.5476  -15.0500
            5   C1b C    23.3351  -15.7500
            6   C1b C    22.1227  -15.0500
            7   C2c C    20.9103  -15.7500
            8   C1a C    20.9103  -17.1500
            9   C2b C    19.6978  -15.0500
            10  C1b C    18.4854  -15.7500
            11  O2b O    17.2730  -15.0500
            12  P1b P    15.8730  -15.0500
            13  O1c O    15.8730  -13.6500
            14  O1c O    15.8730  -16.4500
            15  O2c O    14.4730  -15.0500
            16  P1b P    13.0730  -15.0500
            17  O1c O    13.0730  -16.4500
            18  O1c O    11.6730  -15.0500
            19  O1c O    13.0730  -13.6500
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   16  19 1
BRACKET     1    18.4100  -18.1300   18.4100  -13.5100
            1    22.3300  -13.5100   22.3300  -18.1300
            1  n
  ORIGINAL  1    6   7   8   9  10
  REPEAT    1
///
ENTRY       C05848                      Compound
NAME        4-Hydroxy-3-polyprenylbenzoate
FORMULA     C12H14O3(C5H8)n
REMARK
REACTION    R04985 R05000 R08770
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.39        2.5.1.-         4.1.1.-
DBLINKS     PubChem: 8141
            KNApSAcK: C00000852
ATOM        20
            1   C8x C    22.7500  -16.5900
            2   C8x C    22.7500  -17.9900
            3   C8y C    23.9624  -18.6900
            4   C8y C    25.1749  -17.9900
            5   C8x C    25.1749  -16.5900
            6   C8y C    23.9624  -15.8900
            7   C1b C    26.4124  -18.6900
            8   C2b C    27.6249  -17.9900
            9   C2c C    28.8373  -18.6900
            10  C1b C    30.0497  -17.9900
            11  C1b C    31.2622  -18.6900
            12  C2b C    32.4746  -17.9900
            13  C2c C    33.6870  -18.6900
            14  C1a C    34.8995  -17.9900
            15  O1a O    23.9624  -20.0898
            16  C6a C    23.9624  -14.4902
            17  O6a O    22.7332  -13.7803
            18  O6a O    25.1580  -13.7998
            19  C1a C    28.8373  -20.0900
            20  C1a C    33.6870  -20.0899
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    3  15 1
            16    6  16 1
            17   16  17 2
            18   16  18 1
            19    9  19 1
            20   13  20 1
BRACKET     1    26.2500  -19.6700   26.2500  -17.7800
            1    30.1700  -17.5700   30.1700  -19.3900
            1  n
  ORIGINAL  1    7   8   9  10  19
  REPEAT    1
///
ENTRY       C05849                      Compound
NAME        Vitamin K1 epoxide;
            (2,3-Epoxyphytyl)menaquinone;
            2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone;
            2,3-Epoxyphylloquinone;
            1a,7a-Dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-
            naphth[2,3-b]oxirene-2,7-dione;
            Phylloquinone oxide;
            Phylloquinone epoxide;
            Phylloquinone-2,3-epoxide;
            Vitamin K1 2,3-epoxide;
            Vitamin K1 oxide
FORMULA     C31H46O3
MASS        466.3447
REMARK
REACTION    R03510 R03511 R03512 R05144 R05830
ENZYME      1.1.4.1         1.1.4.2         1.14.99.20      6.4.-.-
DBLINKS     CAS: 25486-55-9
            PubChem: 8142
            ChEBI: 28371
            3DMET: B05123
            NIKKAJI: J16.897A
ATOM        34
            1   C1z C    18.4069  -15.1654
            2   C1z C    18.3933  -16.5579
            3   O2x O    19.6159  -15.8651
            4   C5x C    17.2045  -14.4524
            5   C1b C    19.6159  -14.4455
            6   C5x C    17.1842  -17.2440
            7   C1a C    19.6024  -17.2643
            8   C8y C    15.9888  -15.1451
            9   O5x O    17.1909  -13.0463
            10  C2b C    20.8181  -15.1518
            11  C8y C    15.9752  -16.5376
            12  O5x O    17.1706  -18.6500
            13  C8x C    14.7797  -14.4319
            14  C2c C    22.0339  -14.4388
            15  C8x C    14.7661  -17.2371
            16  C8x C    13.5570  -15.1315
            17  C1b C    23.2362  -15.1451
            18  C1a C    22.0272  -13.0394
            19  C8x C    13.5501  -16.5307
            20  C1b C    24.4453  -14.4319
            21  C1b C    25.6544  -15.1382
            22  C1c C    26.8634  -14.4252
            23  C1b C    28.0656  -15.1315
            24  C1a C    26.8498  -13.0258
            25  C1b C    29.2747  -14.4183
            26  C1b C    30.4837  -15.1180
            27  C1c C    31.6859  -14.4116
            28  C1b C    32.9019  -15.1111
            29  C1a C    31.6792  -13.0122
            30  C1b C    34.1040  -14.4047
            31  C1b C    35.3131  -15.1044
            32  C1c C    36.5222  -14.3980
            33  C1a C    37.7312  -15.0975
            34  C1a C    36.5155  -12.9920
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 2
            13   10  14 2
            14   11  15 2
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34    2   3 1
            35    8  11 1
            36   16  19 2
///
ENTRY       C05850                      Compound
NAME        Reduced Vitamin K;
            Vitamin K hydroquinone
FORMULA     C11H9O2R
COMMENT     generic compound in reaction hierarchy
REACTION    R03643
ENZYME      1.6.5.2
DBLINKS     PubChem: 8143
ATOM        14
            1   C8y C    28.0669  -24.8254
            2   C8y C    28.0533  -26.2179
            3   C8y C    26.8645  -24.1124
            4   C1a C    29.2759  -24.1055
            5   C8y C    26.8442  -26.9040
            6   R   R    29.2624  -26.9243
            7   C8y C    25.6488  -24.8051
            8   O1a O    26.8509  -22.7063
            9   C8y C    25.6352  -26.1976
            10  O1a O    26.8306  -28.3100
            11  C8x C    24.4397  -24.0919
            12  C8x C    24.4261  -26.8971
            13  C8x C    23.2170  -24.7915
            14  C8x C    23.2101  -26.1907
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14    7   9 1
            15   13  14 2
///
ENTRY       C05851                      Compound
NAME        Coumarin;
            Coumarine;
            Cumarin;
            2H-1-Benzopyran-2-one;
            1,2-Benzopyrone;
            2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone;
            5,6-Benzo-2-pyrone;
            Benzo-alpha-pyrone;
            cis-o-Coumarinic acid lactone;
            Coumarinic anhydride;
            o-Hydroxycinnamic acid lactone;
            Rattex;
            Tonka bean camphor
FORMULA     C9H6O2
MASS        146.0368
REMARK      Same as: D07751
REACTION    R04999
PATHWAY     ko00940  Phenylpropanoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 91-64-5
            PubChem: 8144
            ChEBI: 28794
            KNApSAcK: C00002460
            PDB-CCD: COU
            3DMET: B00867
            NIKKAJI: J3.218B
ATOM        11
            1   C8y C    23.7472  -19.8162
            2   C8y C    23.7589  -18.4153
            3   O7x O    24.9497  -20.5283
            4   C8x C    22.5332  -20.5167
            5   C8x C    24.9731  -17.7323
            6   C8x C    22.5449  -17.7091
            7   C8y C    26.1637  -19.8396
            8   C8x C    21.3133  -19.8045
            9   C8x C    26.1813  -18.4444
            10  C8x C    21.2609  -18.4036
            11  O6a O    27.3720  -20.5400
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 2
            11    7   9 1
            12    8  10 1
///
ENTRY       C05852                      Compound
NAME        2-Hydroxyphenylacetate
FORMULA     C8H8O3
MASS        152.0473
REACTION    R01372 R05001 R05450 R05487
PATHWAY     ko00360  Phenylalanine metabolism
            ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.27      1.14.13.-
DBLINKS     CAS: 614-75-5
            PubChem: 8145
            PDB-CCD: OHP
            3DMET: B00868
            NIKKAJI: J27.607C
ATOM        11
            1   C8y C    -0.1931   -0.3448
            2   C8y C    -0.1862    0.4862
            3   C8x C    -0.9172   -0.7517
            4   C1b C     0.5172   -0.7586
            5   C8x C    -0.9034    0.9069
            6   O1a O     0.5241    0.9069
            7   C8x C    -1.6276   -0.3345
            8   C6a C     1.2345   -0.3414
            9   C8x C    -1.6207    0.4966
            10  O6a O     1.9448   -0.7586
            11  O6a O     1.2276    0.4897
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 2
            11    7   9 2
///
ENTRY       C05853                      Compound
NAME        Phenylethyl alcohol;
            Phenethyl alcohol;
            2-Phenylethanol
FORMULA     C8H10O
MASS        122.0732
REMARK      Same as: D00192
REACTION    R02611
PATHWAY     ko00360  Phenylalanine metabolism
ENZYME      1.1.1.90
DBLINKS     CAS: 60-12-8
            PubChem: 8146
            ChEBI: 49000
            KNApSAcK: C00002663
            PDB-CCD: PEL
            3DMET: B00869
            NIKKAJI: J1.924K
ATOM        9
            1   C8y C    24.0158  -19.9151
            2   C8x C    22.7903  -20.6155
            3   C8x C    24.0217  -18.5145
            4   C1b C    25.2181  -20.6212
            5   C8x C    21.5881  -19.9035
            6   C8x C    22.8079  -17.8141
            7   C1b C    26.4261  -19.9094
            8   C8x C    21.5939  -18.5028
            9   O1a O    27.6342  -20.6097
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     6   8 2
///
ENTRY       C05855                      Compound
NAME        4-Hydroxycinnamyl alcohol 4-D-glucoside;
            p-Coumaryl alcohol 4-O-glucoside
FORMULA     C15H20O7
MASS        312.1209
REMARK
REACTION    R04005 R04006
PATHWAY     ko00940  Phenylpropanoid biosynthesis
ENZYME      2.4.1.111       3.2.1.126
DBLINKS     PubChem: 8148
            ChEBI: 27588
            3DMET: B01904
            NIKKAJI: J712.075C
ATOM        22
            1   C8y C    32.1838  -15.4378
            2   C8x C    32.1838  -16.8410
            3   C8x C    33.3990  -17.5426
            4   C8y C    34.6142  -16.8410
            5   C8x C    34.6142  -15.4378
            6   C8x C    33.3990  -14.7362
            7   C2b C    30.9687  -14.7362
            8   C2b C    29.7705  -15.4282
            9   C1b C    28.5804  -14.7411
            10  O2a O    35.8481  -17.5536
            11  C1y C    37.0633  -18.2552
            12  O2x O    37.0636  -19.6469
            13  C1y C    38.2789  -20.3483
            14  C1y C    39.4940  -19.6465
            15  C1y C    39.4937  -18.2548
            16  C1y C    38.2783  -17.5534
            17  C1b C    38.2791  -21.7521
            18  O1a O    39.5008  -22.4572
            19  O1a O    40.6993  -20.3423
            20  O1a O    40.7032  -17.5561
            21  O1a O    38.2780  -16.1394
            22  O1a O    28.5804  -13.3411
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    4  10 1
            11   11  10 1 #Up
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   11  16 1
            18   13  17 1 #Up
            19   17  18 1
            20   14  19 1 #Down
            21   15  20 1 #Up
            22   16  21 1 #Down
            23    9  22 1
///
ENTRY       C05856                      Compound
NAME        Thiamine aldehyde;
            Thiamin aldehyde
FORMULA     C12H15N4OS
MASS        263.0967
REACTION    R00033 R00072
PATHWAY     ko00730  Thiamine metabolism
ENZYME      1.1.3.23
DBLINKS     PubChem: 8149
            ChEBI: 27824
            3DMET: B00871
            NIKKAJI: J2.760.166I
ATOM        18
            1   C1b C    29.2546  -15.0200
            2   C8y C    28.1032  -15.7062
            3   C8y C    26.9403  -15.0257
            4   C8x C    28.0974  -17.0494
            5   N5x N    25.7714  -15.6829
            6   N1a N    26.9344  -13.6709
            7   N5x N    26.9286  -17.7123
            8   C8y C    25.7655  -17.0320
            9   C1a C    24.5910  -17.7006
            10  N5y N    30.4935  -15.7122 #+
            11  C8y C    30.6565  -17.0733
            12  C8y C    32.0014  -17.3389
            13  S2x S    32.6696  -16.1419
            14  C8x C    31.7376  -15.1365
            15  C1a C    29.6284  -18.0264
            16  C1b C    32.5955  -18.6223
            17  C4a C    34.0139  -18.7505
            18  O4a O    34.8177  -17.6095
BOND        19
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     8   9 1
            9     7   8 1
            10    1  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   10  14 2
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 2
///
ENTRY       C05857                      Compound
NAME        (Phosphoglyceryl)n-(Phosphoglyceryl)3-N-acetyl-beta-D-mannosaminyl-
            1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol
FORMULA     C80H139N2O32P5(C3H7O5P)n(C3H7O5P)n(C3H7O5P)n
DBLINKS     PubChem: 8150
ATOM        146
            1   C1b C    35.3937   -3.3622
            2   C2b C    36.1080   -2.9581
            3   C2c C    36.8101   -3.3622
            4   C1b C    37.5162   -2.9581
            5   C1a C    36.8101   -4.1581
            6   C1b C    32.5649   -3.3622
            7   C2b C    33.2668   -2.9581
            8   C2c C    33.9854   -3.3622
            9   C1b C    34.6875   -2.9581
            10  C1a C    33.9854   -4.1581
            11  C1b C    29.7320   -3.3622
            12  C2b C    30.4340   -2.9581
            13  C2c C    31.1526   -3.3622
            14  C1b C    31.8546   -2.9581
            15  C1a C    31.1526   -4.1581
            16  C1b C    26.8991   -3.3622
            17  C2b C    27.6052   -2.9581
            18  C2c C    28.3113   -3.3622
            19  C1b C    29.0258   -2.9581
            20  C1a C    28.3113   -4.1581
            21  C1b C    24.0690   -3.3622
            22  C2b C    24.7710   -2.9581
            23  C2c C    25.4772   -3.3622
            24  C1b C    26.1958   -2.9581
            25  C1a C    25.4772   -4.1581
            26  C1b C    21.2362   -3.3622
            27  C2b C    21.9465   -2.9581
            28  C2c C    22.6442   -3.3622
            29  C1b C    23.3546   -2.9581
            30  C1a C    22.6442   -4.1581
            31  C1b C    18.3991   -3.3622
            32  C2b C    19.1136   -2.9581
            33  C2c C    19.8155   -3.3622
            34  C1b C    20.5259   -2.9581
            35  C1a C    19.8155   -4.1581
            36  C1b C    15.5658   -3.3622
            37  C2b C    16.2802   -2.9581
            38  C2c C    16.9906   -3.3622
            39  C1b C    17.6966   -2.9581
            40  C1a C    16.9906   -4.1581
            41  C1b C    12.7407   -3.3623
            42  C2b C    13.4469   -2.9581
            43  C2c C    14.1571   -3.3623
            44  C1b C    14.8675   -2.9581
            45  C1a C    14.1571   -4.1665
            46  C1b C    38.2265   -3.3622
            47  C2b C    38.9368   -2.9581
            48  C2c C    39.6429   -3.3622
            49  C1b C    40.3491   -2.9581
            50  C1a C    39.6429   -4.1581
            51  C1b C    41.0635   -3.3623
            52  C2b C    41.7697   -2.9581
            53  C2c C    42.4716   -3.3623
            54  C1a C    43.1820   -2.9582
            55  C1a C    42.4716   -4.1582
            56  O2b O    11.9114   -2.8674
            57  C1y C     4.9661   -4.9306
            58  C1y C     4.9661   -5.7576
            59  O2x O     4.2484   -4.5112
            60  O2a O     5.6837   -4.5112
            61  C1y C     4.2484   -6.1694
            62  N1b N     5.6837   -6.1694
            63  C1y C     3.5349   -4.9306
            64  C1y C     6.4056   -4.0960
            65  C1y C     3.5349   -5.7576
            66  O2a O     4.2484   -7.0005
            67  C5a C     5.6762   -7.0005
            68  C1b C     2.8055   -4.5112
            69  C1y C     6.4056   -3.2648
            70  C1y C     7.1191   -4.5112
            71  O2a O     2.8055   -6.1694
            72  C1b C     3.8366   -7.7107
            73  C1a C     6.3980   -7.4158
            74  O5a O     4.9626   -7.4047
            75  O2a O     2.7978   -3.6766
            76  O2x O     7.1191   -2.8530
            77  C1b C     5.6837   -2.8530
            78  C1y C     7.8367   -4.0960
            79  O1a O     7.1039   -5.2102
            80  C1b C     2.8055   -7.0005
            81  C1c C     4.2560   -8.4283
            82  C1b C     2.0919   -3.2648
            83  C1y C     7.8367   -3.2648
            84  O1a O     5.6762   -2.0142
            85  N1b N     8.5586   -4.5112
            86  C1c C     2.0954   -7.4047
            87  C1b C     3.8443   -9.1460
            88  O1a O     5.5142   -8.4096
            89  C1c C     2.0919   -2.4336
            90  O2b O     8.5586   -2.8530
            91  C5a C     8.5469   -5.3424
            92  C1b C     2.0954   -8.2318
            93  O1a O     1.3777   -6.9930
            94  O2b O     4.2560   -9.8637
            95  C1b C     1.3701   -2.0219
            96  O1a O     2.7411   -2.0751
            97  P1b P     9.3857   -2.8530
            98  C1a C     9.2686   -5.7576
            99  O5a O     7.8333   -5.7466
            100 O2b O     1.3777   -8.6435
            101 P1b P     4.2560  -10.6906
            102 O2b O     1.3591   -1.1906
            103 O2c O    10.2168   -2.8530
            104 O1c O     9.3552   -1.9505
            105 O1c O     9.3780   -3.6842
            106 P1b P     1.3777   -9.4706
            107 O2b O     5.5066  -10.6906
            108 O1c O     4.2297  -11.5142
            109 O1c O     3.4249  -10.6831
            110 P1b P     1.3777   -0.3637
            111 P1b P    11.0439   -2.8530
            112 O2b O     0.0898   -9.4706
            113 O1c O     1.4462  -10.2042
            114 O1c O     2.2089   -9.4706
            115 C1b C     6.2201  -11.1025
            116 O2b O     2.6241   -0.3637
            117 O1c O     1.3591    0.5651
            118 O1c O     0.5508   -0.3637
            119 O1c O    11.0514   -1.8786
            120 O1c O    11.0439   -3.6842
            121 C1b C    -0.6237   -9.8823
            122 C1c C     6.9419  -10.6906
            123 C1b C     3.3460    0.0482
            124 C1c C    -1.3456   -9.4706
            125 C1b C     7.6520  -11.1025
            126 O1a O     6.9419   -9.7806
            127 C1c C     4.0595   -0.3637
            128 C1b C    -2.0556   -9.8823
            129 O1a O    -1.3456   -8.6435
            130 O2b O     8.3697  -10.6906
            131 C1b C     4.7737    0.0482
            132 O1a O     4.0595   -1.1906
            133 O2b O    -2.7733   -9.4706
            134 P1b P     9.2009  -10.6906
            135 O2b O     5.4872   -0.3637
            136 P1b P    -3.5997   -9.4706
            137 O1c O    10.7905  -10.6796
            138 O1c O     9.1932   -9.7806
            139 O1c O     9.1932  -11.5219
            140 P1b P     6.3225   -0.3637
            141 O1c O    -4.8449   -9.4706
            142 O1c O    -3.5962   -8.6435
            143 O1c O    -3.5962  -10.3017
            144 O1c O     7.6818   -0.3900
            145 O1c O     6.3150   -1.1906
            146 O1c O     6.3150    0.4676
BOND        147
            1     6   7 1
            2     4  46 1
            3    23  24 1
            4    46  47 1
            5    12  13 2
            6    47  48 2
            7    23  25 1
            8    48  49 1
            9    24  16 1
            10   48  50 1
            11    3   4 1
            12   49  51 1
            13   13  14 1
            14   51  52 1
            15   26  27 1
            16   52  53 2
            17    7   8 2
            18   53  54 1
            19   27  28 2
            20   53  55 1
            21   41  56 1
            22   13  15 1
            23   28  29 1
            24   14   6 1
            25   28  30 1
            26   29  21 1
            27    8   9 1
            28   31  32 1
            29   16  17 1
            30   32  33 2
            31    3   5 1
            32   33  34 1
            33   17  18 2
            34   33  35 1
            35   34  26 1
            36    8  10 1
            37   18  19 1
            38   36  37 1
            39    9   1 1
            40   37  38 2
            41   18  20 1
            42   38  39 1
            43   19  11 1
            44   38  40 1
            45   39  31 1
            46    2   3 2
            47    1   2 1
            48   41  42 1
            49   21  22 1
            50   42  43 2
            51   11  12 1
            52   43  44 1
            53   22  23 2
            54   43  45 1
            55   44  36 1
            56   57  58 1
            57   57  59 1
            58   57  60 1 #Up
            59   58  61 1
            60   58  62 1 #Up
            61   59  63 1
            62   64  60 1 #Down
            63   61  65 1
            64   61  66 1 #Up
            65   62  67 1
            66   63  68 1 #Up
            67   64  69 1
            68   64  70 1
            69   65  71 1 #Down
            70   66  72 1
            71   67  73 1
            72   67  74 2
            73   68  75 1
            74   69  76 1
            75   69  77 1 #Up
            76   70  78 1
            77   70  79 1 #Up
            78   71  80 1
            79   72  81 1
            80   75  82 1
            81   76  83 1
            82   77  84 1
            83   78  85 1 #Down
            84   80  86 1
            85   81  87 1
            86   81  88 1
            87   82  89 1
            88   83  90 1 #Down
            89   85  91 1
            90   86  92 1
            91   86  93 1
            92   87  94 1
            93   89  95 1
            94   89  96 1
            95   90  97 1
            96   91  98 1
            97   91  99 2
            98   92 100 1
            99   94 101 1
            100  95 102 1
            101  97 103 1
            102  97 104 1
            103  97 105 2
            104 100 106 1
            105 101 107 1
            106 101 108 1
            107 101 109 2
            108 102 110 1
            109 103 111 1
            110 106 112 1
            111 106 113 1
            112 106 114 2
            113 107 115 1
            114 110 116 1
            115 110 117 1
            116 110 118 2
            117 111  56 1
            118 111 119 1
            119 111 120 2
            120 112 121 1
            121 115 122 1
            122 116 123 1
            123 121 124 1
            124 122 125 1
            125 122 126 1
            126 123 127 1
            127 124 128 1
            128 124 129 1
            129 125 130 1
            130 127 131 1
            131 127 132 1
            132 128 133 1
            133 130 134 1
            134 131 135 1
            135 133 136 1
            136 134 137 1
            137 134 138 1
            138 134 139 2
            139 135 140 1
            140 136 141 1
            141 136 142 1
            142 136 143 2
            143 140 144 1
            144 140 145 1
            145 140 146 2
            146  63  65 1
            147  78  83 1
BRACKET     1     4.8700  -11.0700    4.8700  -10.2300
            1     9.7500  -10.2300    9.7500  -11.0700
            1  n
  ORIGINAL  1  107 115 122 125 126 130 134 138 139
  REPEAT    1
            2     2.0000   -0.7700    2.0000    0.0500
            2     6.9400    0.0500    6.9400   -0.7700
            2  n
  ORIGINAL  2  116 123 127 131 132 135 140 145 146
  REPEAT    2
            3    -4.1700   -9.8500   -4.1700   -9.0000
            3     0.6900   -9.0000    0.6900   -9.8500
            3  n
  ORIGINAL  3  112 121 124 128 129 133 136 142 143
  REPEAT    3
///
ENTRY       C05858                      Compound
NAME        (Phosphoglycerylglycosyl)n-(Phosphoglyceryl)3-N-acetyl-beta-D-
            mannosaminyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol
FORMULA     C80H139N2O32P5(C9H17O10P)n(C9H17O10P)n(C9H17O10P)n
DBLINKS     PubChem: 8151
ATOM        179
            1   C1b C    25.7395   -7.2914
            2   C2b C    26.4497   -6.8831
            3   C2c C    27.1559   -7.2914
            4   C1b C    27.8620   -6.8831
            5   C1a C    27.1559   -8.1081
            6   C1b C    22.9107   -7.2914
            7   C2b C    23.6168   -6.8831
            8   C2c C    24.3271   -7.2914
            9   C1b C    25.0333   -6.8831
            10  C1a C    24.3271   -8.1081
            11  C1b C    20.0820   -7.2914
            12  C2b C    20.7882   -6.8831
            13  C2c C    21.4984   -7.2914
            14  C1b C    22.2046   -6.8831
            15  C1a C    21.4984   -8.1081
            16  C1b C    17.2533   -7.2914
            17  C2b C    17.9594   -6.8831
            18  C2c C    18.6655   -7.2914
            19  C1b C    19.3758   -6.8831
            20  C1a C    18.6655   -8.1081
            21  C1b C    14.4232   -7.2914
            22  C2b C    15.1293   -6.8831
            23  C2c C    15.8355   -7.2914
            24  C1b C    16.5458   -6.8831
            25  C1a C    15.8355   -8.1081
            26  C1b C    11.5945   -7.2914
            27  C2b C    12.3007   -6.8831
            28  C2c C    13.0067   -7.2914
            29  C1b C    13.7129   -6.8831
            30  C1a C    13.0067   -8.1081
            31  C1b C     8.7616   -7.2914
            32  C2b C     9.4719   -6.8831
            33  C2c C    10.1780   -7.2914
            34  C1b C    10.8842   -6.8831
            35  C1a C    10.1780   -8.1081
            36  C1b C     5.9366   -7.2914
            37  C2b C     6.6469   -6.8831
            38  C2c C     7.3531   -7.2914
            39  C1b C     8.0591   -6.8831
            40  C1a C     7.3531   -8.1081
            41  C1b C     3.1074   -7.2956
            42  C2b C     3.8136   -6.8873
            43  C2c C     4.5238   -7.2956
            44  C1b C     5.2300   -6.8873
            45  C1a C     4.5238   -8.1123
            46  O2b O     2.2917   -6.8667
            47  C1y C    -4.6621   -8.9201
            48  C1y C    -4.6621   -9.7513
            49  O2x O    -5.3839   -8.5125
            50  O2a O    -3.9486   -8.5125
            51  C1y C    -5.3839  -10.1665
            52  N1b N    -3.9486  -10.1665
            53  C1y C    -6.1026   -8.9201
            54  C1y C    -3.2267   -8.0931
            55  C1y C    -6.1026   -9.7513
            56  O2a O    -5.3763  -10.9977
            57  C5a C    -3.9561  -10.9943
            58  C1b C    -6.8224   -8.5125
            59  C1y C    -3.2267   -7.2620
            60  C1y C    -2.5056   -8.5125
            61  O2a O    -6.8224  -10.1665
            62  C1b C    -5.7880  -11.7078
            63  C1a C    -3.2344  -11.4095
            64  O5a O    -4.6697  -11.4060
            65  O2a O    -6.8315   -7.6737
            66  O2x O    -2.5056   -6.8543
            67  C1b C    -3.9486   -6.8543
            68  C1y C    -1.7914   -8.0931
            69  O1a O    -2.4862   -9.2225
            70  C1b C    -6.8224  -10.9943
            71  C1c C    -5.3763  -12.4296
            72  C1b C    -7.5430   -7.2620
            73  C1y C    -1.7914   -7.2620
            74  O1a O    -3.9561   -6.0155
            75  N1b N    -1.0779   -8.5125
            76  C1c C    -7.5339  -11.4060
            77  C1b C    -5.7880  -13.1355
            78  O1a O    -4.1181  -12.3949
            79  C1c C    -7.5430   -6.4349
            80  O2b O    -1.0779   -6.8543
            81  C5a C    -1.0779   -9.3319
            82  C1b C    -7.5339  -12.2296
            83  O1a O    -8.2621  -10.9824
            84  O2b O    -5.3686  -13.8573
            85  C1b C    -8.2621   -6.0232
            86  O1a O    -6.8914   -6.0681
            87  P1b P    -0.2467   -6.8543
            88  C1a C    -0.3637   -9.7513
            89  O5a O    -1.7990   -9.7436
            90  O2b O    -8.2621  -12.6372
            91  P1b P    -5.3763  -14.6885
            92  O2b O    -8.2767   -5.1961
            93  O2c O     0.5845   -6.8543
            94  O1c O    -0.2695   -5.9138
            95  O1c O    -0.2467   -7.6814
            96  P1b P    -8.2530  -13.4684
            97  O2b O    -4.1258  -14.6885
            98  O1c O    -5.4026  -15.5079
            99  O1c O    -6.2051  -14.6885
            100 P1b P    -8.2621   -4.4742
            101 P1b P     1.4115   -6.8543
            102 O2b O    -9.5491  -13.4684
            103 O1c O    -8.1799  -14.1971
            104 O1c O    -7.4176  -13.4684
            105 C1b C    -3.4081  -14.2691
            106 O2b O    -7.0224   -4.4819
            107 O1c O    -8.2767   -3.6736
            108 O1c O    -8.9777   -4.4742
            109 O1c O     1.4191   -5.8757
            110 O1c O     1.4115   -7.6814
            111 C1b C   -10.2648  -13.8836
            112 C1c C    -2.6904  -14.6885
            113 C1b C    -6.2887   -4.8750
            114 C1c C   -10.9714  -13.4684
            115 O2a O    -2.6980  -15.5079
            116 C1b C    -1.9727  -14.2691
            117 C1c C    -5.5880   -4.4362
            118 O2a O   -10.9805  -12.6372
            119 C1b C   -11.6996  -13.8836
            120 C1y C    -2.6980  -16.3391
            121 O2b O    -1.2551  -14.6885
            122 O2a O    -5.6068   -3.6168
            123 C1b C    -4.8586   -4.8328
            124 C1y C   -10.9805  -11.8102
            125 O2b O   -12.4111  -13.4684
            126 O2x O    -3.4233  -16.7585
            127 C1y C    -1.9803  -16.7585
            128 P1b P    -0.4315  -14.6885
            129 C1y C    -5.6143   -2.7780
            130 O2b O    -4.1561   -4.3947
            131 O2x O   -10.2648  -11.3866
            132 C1y C   -11.7052  -11.3866
            133 P1b P   -13.2340  -13.4684
            134 C1y C    -3.4233  -17.5931
            135 C1y C    -1.9803  -17.5931
            136 O1a O    -1.2551  -16.3467
            137 O1c O     1.0302  -14.7072
            138 O1c O    -0.4315  -13.7777
            139 O1c O    -0.4315  -15.5155
            140 O2x O    -4.8849   -2.3663
            141 C1y C    -6.3305   -2.3663
            142 P1b P    -3.4385   -4.3947
            143 C1y C   -10.2648  -10.5520
            144 C1y C   -11.7052  -10.5520
            145 O1a O   -12.4257  -11.8102
            146 O1c O   -14.4749  -13.4684
            147 O1c O   -13.2340  -12.6372
            148 O1c O   -13.2340  -14.2954
            149 C1y C    -2.6980  -18.0083
            150 C1b C    -4.1638  -17.8872
            151 O1a O    -1.2551  -18.0083
            152 C1y C    -4.8849   -1.5316
            153 C1y C    -6.3305   -1.5316
            154 O1a O    -7.0552   -2.7780
            155 O1c O    -3.4461   -5.1165
            156 O1c O    -2.1540   -4.3947
            157 O1c O    -3.4461   -3.6888
            158 C1y C   -10.9805  -10.1326
            159 C1b C    -9.5310  -10.2233
            160 O1a O   -12.4257  -10.1326
            161 O1a O    -2.6980  -18.8353
            162 O1a O    -4.1714  -18.8133
            163 C1y C    -5.6143   -1.1122
            164 C1b C    -4.1714   -1.1122
            165 O1a O    -7.0552   -1.1122
            166 O1a O   -10.9805   -9.3056
            167 O1a O    -9.4892   -9.4302
            168 O1a O    -5.5915   -0.2236
            169 O1a O    -3.4496   -1.5316
            170 C1b C    28.5682   -7.2914
            171 C2b C    29.2785   -6.8831
            172 C2c C    29.9846   -7.2914
            173 C1b C    30.6908   -6.8831
            174 C1a C    29.9846   -8.1081
            175 C1b C    31.4010   -7.2915
            176 C2b C    32.1072   -6.8831
            177 C2c C    32.8133   -7.2915
            178 C1a C    33.5195   -6.8832
            179 C1a C    32.8133   -8.1082
BOND        183
            1    13  15 1
            2    28  29 1
            3    14   6 1
            4    46  41 1
            5    28  30 1
            6    29  21 1
            7     8   9 1
            8    31  32 1
            9    16  17 1
            10   32  33 2
            11    3   5 1
            12   33  34 1
            13   17  18 2
            14   33  35 1
            15   34  26 1
            16    8  10 1
            17   18  19 1
            18   36  37 1
            19    9   1 1
            20   37  38 2
            21   18  20 1
            22   38  39 1
            23   19  11 1
            24   38  40 1
            25   39  31 1
            26    2   3 2
            27    1   2 1
            28   41  42 1
            29   21  22 1
            30   42  43 2
            31   11  12 1
            32   43  44 1
            33   22  23 2
            34   43  45 1
            35   44  36 1
            36   47  48 1
            37   47  49 1
            38   47  50 1 #Up
            39   48  51 1
            40   48  52 1 #Up
            41   49  53 1
            42   54  50 1 #Down
            43   51  55 1
            44   51  56 1 #Up
            45   52  57 1
            46   53  58 1 #Up
            47   54  59 1
            48   54  60 1
            49   55  61 1 #Down
            50   56  62 1
            51   57  63 1
            52   57  64 2
            53   58  65 1
            54   59  66 1
            55   59  67 1 #Up
            56   60  68 1
            57   60  69 1 #Up
            58   61  70 1
            59   62  71 1
            60   65  72 1
            61   66  73 1
            62   67  74 1
            63   68  75 1 #Down
            64   70  76 1
            65   71  77 1
            66   71  78 1
            67   72  79 1
            68   73  80 1 #Down
            69   75  81 1
            70   76  82 1
            71   76  83 1
            72   77  84 1
            73   79  85 1
            74   79  86 1
            75   80  87 1
            76   81  88 1
            77   81  89 2
            78   82  90 1
            79   84  91 1
            80   85  92 1
            81   87  93 1
            82   87  94 1
            83   87  95 2
            84   90  96 1
            85   91  97 1
            86   91  98 1
            87   91  99 2
            88   92 100 1
            89   93 101 1
            90   96 102 1
            91   96 103 1
            92   96 104 2
            93   97 105 1
            94  100 106 1
            95  100 107 1
            96  100 108 2
            97  101  46 1
            98  101 109 1
            99  101 110 2
            100 102 111 1
            101 105 112 1
            102 106 113 1
            103 111 114 1
            104 112 115 1
            105 112 116 1
            106 113 117 1
            107 114 118 1
            108 114 119 1
            109 120 115 1 #Down
            110 116 121 1
            111 117 122 1
            112 117 123 1
            113 124 118 1 #Down
            114 119 125 1
            115 120 126 1
            116 120 127 1
            117 121 128 1
            118 129 122 1 #Down
            119 123 130 1
            120 124 131 1
            121 124 132 1
            122 125 133 1
            123 126 134 1
            124 127 135 1
            125 127 136 1 #Down
            126 128 137 1
            127 128 138 1
            128 128 139 2
            129 129 140 1
            130 129 141 1
            131 130 142 1
            132 131 143 1
            133 132 144 1
            134 132 145 1 #Down
            135 133 146 1
            136 133 147 1
            137 133 148 2
            138 134 149 1
            139 134 150 1 #Up
            140 135 151 1 #Up
            141 140 152 1
            142 141 153 1
            143 141 154 1 #Down
            144 142 155 1
            145 142 156 1
            146 142 157 2
            147 143 158 1
            148 143 159 1 #Up
            149 144 160 1 #Up
            150 149 161 1 #Down
            151 150 162 1
            152 152 163 1
            153 152 164 1 #Up
            154 153 165 1 #Up
            155 158 166 1 #Down
            156 159 167 1
            157 163 168 1 #Down
            158 164 169 1
            159  53  55 1
            160  68  73 1
            161 135 149 1
            162 144 158 1
            163 153 163 1
            164   6   7 1
            165   4 170 1
            166  23  24 1
            167 170 171 1
            168  12  13 2
            169 171 172 2
            170  23  25 1
            171 172 173 1
            172  24  16 1
            173 172 174 1
            174   3   4 1
            175 173 175 1
            176  13  14 1
            177 175 176 1
            178  26  27 1
            179 176 177 2
            180   7   8 2
            181 177 178 1
            182  27  28 2
            183 177 179 1
BRACKET     1   -13.8700  -13.8200  -13.8700  -12.9900
            1    -8.9000  -12.9900   -8.9000  -13.8200
            1  n
  ORIGINAL  1  102 111 114 118 119 124 125 131 132 133 143 144 145 147 148 158
            1  159 160 166 167
  REPEAT    1
            2    -4.7900  -15.0800   -4.7900  -14.2200
            2     0.1200  -14.2200    0.1200  -15.0800
            2  n
  ORIGINAL  2   97 105 112 115 116 120 121 126 127 128 134 135 136 138 139 149
            2  150 151 161 162
  REPEAT    2
            3    -7.6500   -4.8700   -7.6500   -4.0200
            3    -2.8500   -3.9700   -2.8500   -4.8000
            3  n
  ORIGINAL  3  106 113 117 122 123 129 130 140 141 142 152 153 154 155 157 163
            3  164 165 168 169
  REPEAT    3
///
ENTRY       C05859                      Compound
NAME        Dehydrodolichol diphosphate;
            Dehydrodolichyl diphosphate
FORMULA     C20H36O7P2(C5H8)n
REACTION    R05556 R08375
PATHWAY     ko00900  Terpenoid backbone biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.-
DBLINKS     PubChem: 8152
ATOM        34
            1   C1b C    38.5700  -14.9800
            2   C1b C    37.5200  -15.6800
            3   C2c C    36.2600  -14.9800
            4   C1a C    36.2600  -13.5800
            5   C1b C    35.0700  -17.0800
            6   C2b C    35.0700  -15.6800
            7   C1b C    34.0200  -17.7100
            8   C2c C    32.7600  -17.0100
            9   C1a C    32.7600  -15.6100
            10  C1b C    31.5700  -19.1100
            11  C2b C    31.5700  -17.7100
            12  O2b O    30.3100  -19.9500
            13  P1b P    28.8400  -19.9500
            14  O2c O    27.3700  -19.9500
            15  O1c O    28.8400  -18.4800
            16  O1c O    28.8400  -21.4200
            17  P1b P    25.9000  -19.9500
            18  O1c O    24.4300  -19.9500
            19  O1c O    25.9000  -18.4800
            20  O1c O    25.9000  -21.4200
            21  C1a C    52.2900  -15.6800
            22  C2c C    51.0300  -14.9800
            23  C2b C    49.7700  -15.6800
            24  C1a C    51.0300  -13.5800
            25  C1b C    48.5100  -14.9800
            26  C1b C    47.3200  -15.6800
            27  C2c C    46.0600  -14.9800
            28  C2b C    44.8000  -15.6800
            29  C1a C    46.0600  -13.5800
            30  C1b C    43.5400  -14.9800
            31  C1b C    42.3500  -15.6800
            32  C2c C    41.0900  -14.9800
            33  C2b C    39.8300  -15.6800
            34  C1a C    41.0900  -13.5800
BOND        33
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   25  26 1
            21   26  27 1
            22   27  28 2
            23   27  29 1
            24   28  30 1
            25   23  25 1
            26   21  22 1
            27   22  23 2
            28   30  31 1
            29   31  32 1
            30   32  33 2
            31   32  34 1
            32   33   1 1
            33   22  24 1
BRACKET     1    34.7900  -18.2000   34.7900  -12.9500
            1    37.8000  -12.9500   37.8000  -18.2000
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C05860                      Compound
NAME        beta-D-Mannosyldiacetylchitobiosyldiphosphodolichol;
            beta-1,4-D-Mannosylchitobiosyldiphosphodolichol;
            Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol
FORMULA     C42H74N2O22P2(C5H8)n
REMARK      Same as: G00003
REACTION    R04502 R05002
ENZYME      2.4.1.132       2.4.1.142
DBLINKS     PubChem: 8153
            ChEBI: 18396
            LipidBank: IIP0091
ATOM        73
            1   C1b C    41.0200  -13.9300
            2   C1b C    39.9700  -14.6300
            3   C2c C    38.7100  -13.9300
            4   C1a C    38.7100  -12.5300
            5   C1b C    37.5200  -16.0300
            6   C2b C    37.5200  -14.6300
            7   C1b C    36.4700  -16.6600
            8   C1c C    35.2100  -15.9600
            9   C1a C    35.2100  -14.5600
            10  C1b C    34.0200  -18.0600
            11  C1b C    34.0200  -16.6600
            12  O2b O    32.7600  -18.9000
            13  P1b P    31.2900  -18.9000
            14  O2c O    29.8200  -18.9000
            15  O1c O    31.2900  -17.4300
            16  O1c O    31.2900  -20.3700
            17  P1b P    28.3500  -18.9000
            18  O2b O    26.8800  -18.9000
            19  O1c O    28.3500  -17.4300
            20  O1c O    28.3500  -20.3700
            21  C1y C    25.6900  -19.6000
            22  O2x O    24.5000  -18.9000
            23  C1y C    23.3100  -19.6000
            24  C1y C    23.3100  -21.0000
            25  C1y C    24.5000  -21.7000
            26  C1y C    25.6900  -21.0000
            27  C1b C    22.0500  -18.9000
            28  O2a O    22.0500  -21.7000
            29  O1a O    24.5000  -23.1000
            30  N1b N    26.8800  -21.7000
            31  O1a O    22.0500  -17.5000
            32  C1a C    54.7400  -14.6300
            33  C2c C    53.4800  -13.9300
            34  C2b C    52.2200  -14.6300
            35  C1a C    53.4800  -12.5300
            36  C1b C    50.9600  -13.9300
            37  C1b C    49.7700  -14.6300
            38  C2c C    48.5100  -13.9300
            39  C2b C    47.2500  -14.6300
            40  C1a C    48.5100  -12.5300
            41  C1b C    45.9900  -13.9300
            42  C1b C    44.8000  -14.6300
            43  C2c C    43.5400  -13.9300
            44  C2b C    42.2800  -14.6300
            45  C1a C    43.5400  -12.5300
            46  C1y C    20.8376  -22.4000
            47  O2x O    19.6421  -21.7096
            48  C1y C    18.4296  -22.4095
            49  C1y C    18.4294  -23.8095
            50  C1y C    19.6249  -24.4999
            51  C1y C    20.8374  -23.8000
            52  C1b C    17.2171  -21.7095
            53  O1a O    19.6249  -25.8999
            54  O2a O    17.2170  -24.5095
            55  N1b N    22.0498  -24.5000
            56  C5a C    26.8800  -23.1000
            57  O5a O    25.6676  -23.8000
            58  C1a C    28.0924  -23.8000
            59  C5a C    22.0498  -25.9000
            60  O5a O    20.8374  -26.6000
            61  C1a C    23.2623  -26.6000
            62  O1a O    17.2171  -20.3095
            63  C1y C    16.0046  -25.2095
            64  O2x O    14.8074  -24.5180
            65  C1y C    13.5948  -25.2178
            66  C1y C    13.5945  -26.6178
            67  C1y C    14.7917  -27.3093
            68  C1y C    16.0043  -26.6095
            69  C1b C    12.3824  -24.5178
            70  O1a O    14.7917  -28.7093
            71  O1a O    17.2167  -27.3095
            72  O1a O    12.3821  -27.3178
            73  O1a O    12.3824  -23.1178
BOND        75
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   21  18 1 #Down
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   21  26 1
            27   23  27 1 #Up
            28   24  28 1 #Down
            29   25  29 1 #Up
            30   26  30 1 #Down
            31   27  31 1
            32   36  37 1
            33   37  38 1
            34   38  39 2
            35   38  40 1
            36   39  41 1
            37   34  36 1
            38   32  33 1
            39   33  34 2
            40   41  42 1
            41   42  43 1
            42   43  44 2
            43   43  45 1
            44   44   1 1
            45   33  35 1
            46   46  28 1 #Up
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   46  51 1
            53   48  52 1 #Up
            54   50  53 1 #Up
            55   49  54 1 #Down
            56   51  55 1 #Down
            57   30  56 1
            58   56  57 2
            59   56  58 1
            60   55  59 1
            61   59  60 2
            62   59  61 1
            63   52  62 1
            64   63  54 1 #Up
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   63  68 1
            71   65  69 1 #Up
            72   67  70 1 #Up
            73   68  71 1 #Up
            74   66  72 1 #Down
            75   69  73 1
BRACKET     1    37.2400  -17.1500   37.2400  -11.9000
            1    40.2500  -11.9000   40.2500  -17.1500
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C05861                      Compound
NAME        alpha-D-Mannosyl-beta-D-mannosyl-
            diacetylchitobiosyldiphosphodolichol;
            alpha-1,3-D-Mannosyl-beta-1,4-D-
            mannosylchitobiosyldiphosphodolichol;
            Man-alpha1->3Man-beta1->4GlcNAc-beta1->4GlcNAc-PP-Dol
FORMULA     C48H84N2O27P2(C5H8)n
REMARK      Same as: G00004
REACTION    R05002
ENZYME      2.4.1.132
DBLINKS     PubChem: 8154
            ChEBI: 28067
ATOM        84
            1   C1b C    41.0200  -13.9300
            2   C1b C    39.9700  -14.6300
            3   C2c C    38.7100  -13.9300
            4   C1a C    38.7100  -12.5300
            5   C1b C    37.5200  -16.0300
            6   C2b C    37.5200  -14.6300
            7   C1b C    36.4700  -16.6600
            8   C1c C    35.2100  -15.9600
            9   C1a C    35.2100  -14.5600
            10  C1b C    34.0200  -18.0600
            11  C1b C    34.0200  -16.6600
            12  O2b O    32.7600  -18.9000
            13  P1b P    31.2900  -18.9000
            14  O2c O    29.8200  -18.9000
            15  O1c O    31.2900  -17.4300
            16  O1c O    31.2900  -20.3700
            17  P1b P    28.3500  -18.9000
            18  O2b O    26.8800  -18.9000
            19  O1c O    28.3500  -17.4300
            20  O1c O    28.3500  -20.3700
            21  C1y C    25.6900  -19.6000
            22  O2x O    24.5000  -18.9000
            23  C1y C    23.3100  -19.6000
            24  C1y C    23.3100  -21.0000
            25  C1y C    24.5000  -21.7000
            26  C1y C    25.6900  -21.0000
            27  C1b C    22.0500  -18.9000
            28  O2a O    22.0500  -21.7000
            29  O1a O    24.5000  -23.1000
            30  N1b N    26.8800  -21.7000
            31  O1a O    22.0500  -17.5000
            32  C1a C    54.7400  -14.6300
            33  C2c C    53.4800  -13.9300
            34  C2b C    52.2200  -14.6300
            35  C1a C    53.4800  -12.5300
            36  C1b C    50.9600  -13.9300
            37  C1b C    49.7700  -14.6300
            38  C2c C    48.5100  -13.9300
            39  C2b C    47.2500  -14.6300
            40  C1a C    48.5100  -12.5300
            41  C1b C    45.9900  -13.9300
            42  C1b C    44.8000  -14.6300
            43  C2c C    43.5400  -13.9300
            44  C2b C    42.2800  -14.6300
            45  C1a C    43.5400  -12.5300
            46  C1y C    20.8376  -22.4000
            47  O2x O    19.6421  -21.7096
            48  C1y C    18.4296  -22.4095
            49  C1y C    18.4294  -23.8095
            50  C1y C    19.6249  -24.4999
            51  C1y C    20.8374  -23.8000
            52  C1b C    17.2171  -21.7095
            53  O1a O    19.6249  -25.8999
            54  O2a O    17.2170  -24.5095
            55  N1b N    22.0498  -24.5000
            56  C5a C    26.8800  -23.1000
            57  O5a O    25.6676  -23.8000
            58  C1a C    28.0924  -23.8000
            59  C5a C    22.0498  -25.9000
            60  O5a O    20.8374  -26.6000
            61  C1a C    23.2623  -26.6000
            62  O1a O    17.2171  -20.3095
            63  C1y C    16.0046  -25.2095
            64  O2x O    14.8074  -24.5180
            65  C1y C    13.5948  -25.2178
            66  C1y C    13.5945  -26.6178
            67  C1y C    14.7917  -27.3093
            68  C1y C    16.0043  -26.6095
            69  C1b C    12.3824  -24.5178
            70  O2a O    14.7917  -28.7093
            71  O1a O    17.2167  -27.3095
            72  O1a O    12.3821  -27.3178
            73  O1a O    12.3824  -23.1178
            74  C1y C    13.5793  -29.4093
            75  O2x O    12.3634  -28.7073
            76  C1y C    11.1509  -29.4073
            77  C1y C    11.1510  -30.8073
            78  C1y C    12.3669  -31.5093
            79  C1y C    13.5793  -30.8093
            80  C1b C     9.9385  -28.7073
            81  O1a O    12.3669  -32.9093
            82  O1a O    14.7917  -31.5093
            83  O1a O     9.9385  -31.5073
            84  O1a O     9.9385  -27.3073
BOND        87
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   21  18 1 #Down
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   21  26 1
            27   23  27 1 #Up
            28   24  28 1 #Down
            29   25  29 1 #Up
            30   26  30 1 #Down
            31   27  31 1
            32   36  37 1
            33   37  38 1
            34   38  39 2
            35   38  40 1
            36   39  41 1
            37   34  36 1
            38   32  33 1
            39   33  34 2
            40   41  42 1
            41   42  43 1
            42   43  44 2
            43   43  45 1
            44   44   1 1
            45   33  35 1
            46   46  28 1 #Up
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   46  51 1
            53   48  52 1 #Up
            54   50  53 1 #Up
            55   49  54 1 #Down
            56   51  55 1 #Down
            57   30  56 1
            58   56  57 2
            59   56  58 1
            60   55  59 1
            61   59  60 2
            62   59  61 1
            63   52  62 1
            64   63  54 1 #Up
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   63  68 1
            71   65  69 1 #Up
            72   67  70 1 #Up
            73   68  71 1 #Up
            74   66  72 1 #Down
            75   69  73 1
            76   74  70 1 #Down
            77   74  75 1
            78   75  76 1
            79   76  77 1
            80   77  78 1
            81   78  79 1
            82   74  79 1
            83   76  80 1 #Up
            84   78  81 1 #Up
            85   79  82 1 #Up
            86   77  83 1 #Down
            87   80  84 1
BRACKET     1    37.2400  -17.1500   37.2400  -11.9000
            1    40.2500  -11.9000   40.2500  -17.1500
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C05864                      Compound
NAME        (alpha-D-Mannosyl)4-beta-D-mannosyl-
            diacetylchitobiosyldiphosphodolichol
FORMULA     C66H114N2O42P2(C5H8)n
REMARK      Same as: G00006
DBLINKS     PubChem: 8157
            ChEBI: 37633
            LipidBank: IIP0095
ATOM        117
            1   C1b C    42.2100  -11.8300
            2   C1b C    41.1600  -12.5300
            3   C2c C    39.9000  -11.8300
            4   C1a C    39.9000  -10.4300
            5   C1b C    38.7100  -13.9300
            6   C2b C    38.7100  -12.5300
            7   C1b C    37.6600  -14.5600
            8   C1c C    36.4000  -13.8600
            9   C1a C    36.4000  -12.4600
            10  C1b C    35.2100  -15.9600
            11  C1b C    35.2100  -14.5600
            12  O2b O    33.9500  -16.8000
            13  P1b P    32.4800  -16.8000
            14  O2c O    31.0100  -16.8000
            15  O1c O    32.4800  -15.3300
            16  O1c O    32.4800  -18.2700
            17  P1b P    29.5400  -16.8000
            18  O2b O    28.0700  -16.8000
            19  O1c O    29.5400  -15.3300
            20  O1c O    29.5400  -18.2700
            21  C1y C    26.8800  -17.5000
            22  O2x O    25.6900  -16.8000
            23  C1y C    24.5000  -17.5000
            24  C1y C    24.5000  -18.9000
            25  C1y C    25.6900  -19.6000
            26  C1y C    26.8800  -18.9000
            27  C1b C    23.2400  -16.8000
            28  O2a O    23.2400  -19.6000
            29  O1a O    25.6900  -21.0000
            30  N1b N    28.0700  -19.6000
            31  O1a O    23.2400  -15.4000
            32  C1a C    55.9300  -12.5300
            33  C2c C    54.6700  -11.8300
            34  C2b C    53.4100  -12.5300
            35  C1a C    54.6700  -10.4300
            36  C1b C    52.1500  -11.8300
            37  C1b C    50.9600  -12.5300
            38  C2c C    49.7000  -11.8300
            39  C2b C    48.4400  -12.5300
            40  C1a C    49.7000  -10.4300
            41  C1b C    47.1800  -11.8300
            42  C1b C    45.9900  -12.5300
            43  C2c C    44.7300  -11.8300
            44  C2b C    43.4700  -12.5300
            45  C1a C    44.7300  -10.4300
            46  C1y C    22.0276  -20.3000
            47  O2x O    20.8321  -19.6096
            48  C1y C    19.6196  -20.3095
            49  C1y C    19.6194  -21.7095
            50  C1y C    20.8149  -22.3999
            51  C1y C    22.0274  -21.7000
            52  C1b C    18.4071  -19.6095
            53  O1a O    20.8149  -23.7999
            54  O2a O    18.4070  -22.4095
            55  N1b N    23.2398  -22.4000
            56  C5a C    28.0700  -21.0000
            57  O5a O    26.8576  -21.7000
            58  C1a C    29.2824  -21.7000
            59  C5a C    23.2398  -23.8000
            60  O5a O    22.0274  -24.5000
            61  C1a C    24.4523  -24.5000
            62  O1a O    18.4071  -18.2095
            63  C1y C    17.1946  -23.1095
            64  O2x O    15.9974  -22.4180
            65  C1y C    14.7848  -23.1178
            66  C1y C    14.7845  -24.5178
            67  C1y C    15.9817  -25.2093
            68  C1y C    17.1943  -24.5095
            69  C1b C    13.5724  -22.4178
            70  O2a O    15.9817  -26.6093
            71  O1a O    18.4067  -25.2095
            72  O1a O    13.5721  -25.2178
            73  O2a O    13.5724  -21.0178
            74  C1y C    14.7693  -27.3093
            75  O2x O    13.5534  -26.6073
            76  C1y C    12.3409  -27.3073
            77  C1y C    12.3410  -28.7073
            78  C1y C    13.5569  -29.4093
            79  C1y C    14.7693  -28.7093
            80  C1b C    11.1285  -26.6073
            81  O1a O    13.5569  -30.8093
            82  O2a O    15.9817  -29.4093
            83  O1a O    11.1285  -29.4073
            84  O1a O    11.1285  -25.2073
            85  C1y C    12.3600  -20.3178
            86  O2x O    12.3596  -18.9003
            87  C1y C    11.1470  -18.2007
            88  C1y C     9.9347  -18.9010
            89  C1y C     9.9351  -20.3184
            90  C1y C    11.1477  -21.0181
            91  O1a O     8.7227  -21.0184
            92  O1a O    11.1477  -22.4181
            93  C1b C    11.1470  -16.8007
            94  O1a O     8.7223  -18.2010
            95  O1a O    12.3594  -16.1007
            96  C1y C    15.9817  -30.8093
            97  O2x O    14.7572  -31.5165
            98  C1y C    14.7574  -32.9165
            99  C1y C    15.9699  -33.6163
            100 C1y C    17.1944  -32.9091
            101 C1y C    17.1942  -31.5091
            102 O2a O    18.4067  -30.8091
            103 O1a O    18.4069  -33.6091
            104 C1b C    13.5450  -33.6165
            105 O1a O    15.9699  -35.0163
            106 O1a O    12.3325  -32.9165
            107 C1y C    19.6191  -31.5091
            108 O2x O    19.6190  -32.8999
            109 C1y C    20.8313  -33.6000
            110 C1y C    22.0438  -32.9001
            111 C1y C    22.0440  -31.5094
            112 C1y C    20.8316  -30.8092
            113 O1a O    20.8316  -29.4092
            114 O1a O    23.2564  -30.8094
            115 C1b C    20.8313  -35.0000
            116 O1a O    19.6189  -35.7000
            117 O1a O    23.2563  -33.6001
BOND        123
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   21  18 1 #Down
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   21  26 1
            27   23  27 1 #Up
            28   24  28 1 #Down
            29   25  29 1 #Up
            30   26  30 1 #Down
            31   27  31 1
            32   36  37 1
            33   37  38 1
            34   38  39 2
            35   38  40 1
            36   39  41 1
            37   34  36 1
            38   32  33 1
            39   33  34 2
            40   41  42 1
            41   42  43 1
            42   43  44 2
            43   43  45 1
            44   44   1 1
            45   33  35 1
            46   46  28 1 #Up
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   46  51 1
            53   48  52 1 #Up
            54   50  53 1 #Up
            55   49  54 1 #Down
            56   51  55 1 #Down
            57   30  56 1
            58   56  57 2
            59   56  58 1
            60   55  59 1
            61   59  60 2
            62   59  61 1
            63   52  62 1
            64   63  54 1 #Up
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   63  68 1
            71   65  69 1 #Up
            72   67  70 1 #Up
            73   68  71 1 #Up
            74   66  72 1 #Down
            75   69  73 1
            76   74  70 1 #Down
            77   74  75 1
            78   75  76 1
            79   76  77 1
            80   77  78 1
            81   78  79 1
            82   74  79 1
            83   76  80 1 #Up
            84   78  81 1 #Up
            85   79  82 1 #Up
            86   77  83 1 #Down
            87   80  84 1
            88   85  73 1 #Down
            89   85  86 1
            90   86  87 1
            91   87  88 1
            92   88  89 1
            93   89  90 1
            94   85  90 1
            95   89  91 1 #Up
            96   90  92 1 #Up
            97   87  93 1 #Up
            98   88  94 1 #Down
            99   93  95 1
            100  96  82 1 #Down
            101  96  97 1
            102  97  98 1
            103  98  99 1
            104  99 100 1
            105 100 101 1
            106  96 101 1
            107 101 102 1 #Up
            108 100 103 1 #Up
            109  98 104 1 #Up
            110  99 105 1 #Down
            111 104 106 1
            112 107 102 1 #Down
            113 107 108 1
            114 108 109 1
            115 109 110 1
            116 110 111 1
            117 111 112 1
            118 107 112 1
            119 112 113 1 #Up
            120 111 114 1 #Up
            121 109 115 1 #Up
            122 115 116 1
            123 110 117 1 #Down
BRACKET     1    38.4300  -15.0500   38.4300   -9.8000
            1    41.4400   -9.8000   41.4400  -15.0500
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C05868                      Compound
NAME        (alpha-D-Mannosyl)8-beta-D-mannosyl-
            diacetylchitobiosyldiphosphodolichol
FORMULA     C90H154N2O62P2(C5H8)n
REMARK      Same as: G00007
REACTION    R05010
DBLINKS     PubChem: 8161
            ChEBI: 59093
            LipidBank: IIP0099
ATOM        161
            1   C1b C    43.4000   -9.3800
            2   C1b C    42.3500  -10.0800
            3   C2c C    41.0900   -9.3800
            4   C1a C    41.0900   -7.9800
            5   C1b C    39.9000  -11.4800
            6   C2b C    39.9000  -10.0800
            7   C1b C    38.8500  -12.1100
            8   C1c C    37.5900  -11.4100
            9   C1a C    37.5900  -10.0100
            10  C1b C    36.4000  -13.5100
            11  C1b C    36.4000  -12.1100
            12  O2b O    35.1400  -14.3500
            13  P1b P    33.6700  -14.3500
            14  O2c O    32.2000  -14.3500
            15  O1c O    33.6700  -12.8800
            16  O1c O    33.6700  -15.8200
            17  P1b P    30.7300  -14.3500
            18  O2b O    29.2600  -14.3500
            19  O1c O    30.7300  -12.8800
            20  O1c O    30.7300  -15.8200
            21  C1y C    28.0700  -15.0500
            22  O2x O    26.8800  -14.3500
            23  C1y C    25.6900  -15.0500
            24  C1y C    25.6900  -16.4500
            25  C1y C    26.8800  -17.1500
            26  C1y C    28.0700  -16.4500
            27  C1b C    24.4300  -14.3500
            28  O2a O    24.4300  -17.1500
            29  O1a O    26.8800  -18.5500
            30  N1b N    29.2600  -17.1500
            31  O1a O    24.4300  -12.9500
            32  C1a C    57.1200  -10.0800
            33  C2c C    55.8600   -9.3800
            34  C2b C    54.6000  -10.0800
            35  C1a C    55.8600   -7.9800
            36  C1b C    53.3400   -9.3800
            37  C1b C    52.1500  -10.0800
            38  C2c C    50.8900   -9.3800
            39  C2b C    49.6300  -10.0800
            40  C1a C    50.8900   -7.9800
            41  C1b C    48.3700   -9.3800
            42  C1b C    47.1800  -10.0800
            43  C2c C    45.9200   -9.3800
            44  C2b C    44.6600  -10.0800
            45  C1a C    45.9200   -7.9800
            46  C1y C    23.2176  -17.8500
            47  O2x O    22.0221  -17.1596
            48  C1y C    20.8096  -17.8595
            49  C1y C    20.8094  -19.2595
            50  C1y C    22.0049  -19.9499
            51  C1y C    23.2174  -19.2500
            52  C1b C    19.5971  -17.1595
            53  O1a O    22.0049  -21.3499
            54  O2a O    19.5970  -19.9595
            55  N1b N    24.4298  -19.9500
            56  C5a C    29.2600  -18.5500
            57  O5a O    28.0476  -19.2500
            58  C1a C    30.4724  -19.2500
            59  C5a C    24.4298  -21.3500
            60  O5a O    23.2174  -22.0500
            61  C1a C    25.6423  -22.0500
            62  O1a O    19.5971  -15.7595
            63  C1y C    18.3846  -20.6595
            64  O2x O    17.1874  -19.9680
            65  C1y C    15.9748  -20.6678
            66  C1y C    15.9745  -22.0678
            67  C1y C    17.1717  -22.7593
            68  C1y C    18.3843  -22.0595
            69  C1b C    14.7624  -19.9678
            70  O2a O    17.1717  -24.1593
            71  O1a O    19.5967  -22.7595
            72  O1a O    14.7621  -22.7678
            73  O2a O    14.7624  -18.5678
            74  C1y C    15.9593  -24.8593
            75  O2x O    14.7434  -24.1573
            76  C1y C    13.5309  -24.8573
            77  C1y C    13.5310  -26.2573
            78  C1y C    14.7469  -26.9593
            79  C1y C    15.9593  -26.2593
            80  C1b C    12.3185  -24.1573
            81  O1a O    14.7469  -28.3593
            82  O2a O    17.1717  -26.9593
            83  O1a O    12.3185  -26.9573
            84  O1a O    12.3185  -22.7573
            85  C1y C    13.5500  -17.8678
            86  O2x O    13.5496  -16.4503
            87  C1y C    12.3370  -15.7507
            88  C1y C    11.1247  -16.4510
            89  C1y C    11.1251  -17.8684
            90  C1y C    12.3377  -18.5681
            91  O2a O     9.9127  -18.5684
            92  O1a O    12.3377  -19.9681
            93  C1b C    12.3370  -14.3507
            94  O1a O     9.9123  -15.7510
            95  O2a O    13.5494  -13.6507
            96  C1y C    17.1717  -28.3593
            97  O2x O    15.9472  -29.0665
            98  C1y C    15.9474  -30.4665
            99  C1y C    17.1599  -31.1663
            100 C1y C    18.3844  -30.4591
            101 C1y C    18.3842  -29.0591
            102 O2a O    19.5967  -28.3591
            103 O1a O    19.5969  -31.1591
            104 C1b C    14.7350  -31.1665
            105 O1a O    17.1599  -32.5663
            106 O1a O    13.5225  -30.4665
            107 C1y C    20.8091  -29.0591
            108 O2x O    20.8090  -30.4499
            109 C1y C    22.0213  -31.1500
            110 C1y C    23.2338  -30.4501
            111 C1y C    23.2340  -29.0594
            112 C1y C    22.0216  -28.3592
            113 O1a O    22.0216  -26.9592
            114 O1a O    24.4464  -28.3594
            115 C1b C    22.0213  -32.5500
            116 O1a O    20.8089  -33.2500
            117 O1a O    24.4463  -31.1501
            118 C1y C     8.7003  -17.8684
            119 O2x O     8.7005  -16.4502
            120 C1y C     7.4882  -15.7499
            121 C1y C     6.2757  -16.4497
            122 C1y C     6.2754  -17.8679
            123 C1y C     7.4877  -18.5682
            124 O1a O     5.0632  -15.7497
            125 C1b C     7.4882  -14.3499
            126 O1a O     5.0630  -18.5679
            127 O2a O     7.4877  -19.9682
            128 O1a O     8.7007  -13.6499
            129 C1y C     6.2753  -20.6682
            130 O2x O     5.0739  -19.9743
            131 C1y C     3.8613  -20.6740
            132 C1y C     3.8611  -22.0740
            133 C1y C     5.0624  -22.7680
            134 C1y C     6.2750  -22.0682
            135 C1b C     2.6489  -19.9740
            136 O1a O     7.4874  -22.7682
            137 O1a O     5.0624  -24.1680
            138 O1a O     2.6486  -22.7740
            139 O1a O     2.6489  -18.5740
            140 C1y C    14.7618  -12.9507
            141 O2x O    15.9801  -13.6541
            142 C1y C    17.1925  -12.9541
            143 C1y C    17.1925  -11.5541
            144 C1y C    15.9743  -10.8507
            145 C1y C    14.7619  -11.5507
            146 O1a O    18.4050  -10.8541
            147 C1b C    18.4050  -13.6541
            148 O1a O    15.9743   -9.4507
            149 O2a O    13.5494  -10.8507
            150 C1y C    13.5494   -9.4507
            151 O1a O    18.4050  -15.0541
            152 O2x O    14.7849   -8.7371
            153 C1y C    14.7846   -7.3371
            154 C1y C    13.5720   -6.6373
            155 C1y C    12.3366   -7.3509
            156 C1y C    12.3368   -8.7509
            157 O1a O    11.1244   -9.4509
            158 O1a O    11.1241   -6.6509
            159 C1b C    15.9970   -6.6371
            160 O1a O    17.2095   -7.3371
            161 O1a O    13.5720   -5.2373
BOND        171
            1     1   2 1
            2     3   4 1
            3     3   2 1
            4     5   6 1
            5     6   3 2
            6     5   7 1
            7     8   9 1
            8     8   7 1
            9    10  11 1
            10   11   8 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 2
            20   21  18 1 #Down
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   21  26 1
            27   23  27 1 #Up
            28   24  28 1 #Down
            29   25  29 1 #Up
            30   26  30 1 #Down
            31   27  31 1
            32   36  37 1
            33   37  38 1
            34   38  39 2
            35   38  40 1
            36   39  41 1
            37   34  36 1
            38   32  33 1
            39   33  34 2
            40   41  42 1
            41   42  43 1
            42   43  44 2
            43   43  45 1
            44   44   1 1
            45   33  35 1
            46   46  28 1 #Up
            47   46  47 1
            48   47  48 1
            49   48  49 1
            50   49  50 1
            51   50  51 1
            52   46  51 1
            53   48  52 1 #Up
            54   50  53 1 #Up
            55   49  54 1 #Down
            56   51  55 1 #Down
            57   30  56 1
            58   56  57 2
            59   56  58 1
            60   55  59 1
            61   59  60 2
            62   59  61 1
            63   52  62 1
            64   63  54 1 #Up
            65   63  64 1
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   63  68 1
            71   65  69 1 #Up
            72   67  70 1 #Up
            73   68  71 1 #Up
            74   66  72 1 #Down
            75   69  73 1
            76   74  70 1 #Down
            77   74  75 1
            78   75  76 1
            79   76  77 1
            80   77  78 1
            81   78  79 1
            82   74  79 1
            83   76  80 1 #Up
            84   78  81 1 #Up
            85   79  82 1 #Up
            86   77  83 1 #Down
            87   80  84 1
            88   85  73 1 #Down
            89   85  86 1
            90   86  87 1
            91   87  88 1
            92   88  89 1
            93   89  90 1
            94   85  90 1
            95   89  91 1 #Up
            96   90  92 1 #Up
            97   87  93 1 #Up
            98   88  94 1 #Down
            99   93  95 1
            100  96  82 1 #Down
            101  96  97 1
            102  97  98 1
            103  98  99 1
            104  99 100 1
            105 100 101 1
            106  96 101 1
            107 101 102 1 #Up
            108 100 103 1 #Up
            109  98 104 1 #Up
            110  99 105 1 #Down
            111 104 106 1
            112 107 102 1 #Down
            113 107 108 1
            114 108 109 1
            115 109 110 1
            116 110 111 1
            117 111 112 1
            118 107 112 1
            119 112 113 1 #Up
            120 111 114 1 #Up
            121 109 115 1 #Up
            122 115 116 1
            123 110 117 1 #Down
            124 118  91 1 #Down
            125 118 119 1
            126 119 120 1
            127 120 121 1
            128 121 122 1
            129 122 123 1
            130 118 123 1
            131 121 124 1 #Down
            132 120 125 1 #Up
            133 122 126 1 #Up
            134 123 127 1 #Up
            135 125 128 1
            136 129 127 1 #Down
            137 129 130 1
            138 130 131 1
            139 131 132 1
            140 132 133 1
            141 133 134 1
            142 129 134 1
            143 131 135 1 #Up
            144 134 136 1 #Up
            145 133 137 1 #Up
            146 132 138 1 #Down
            147 135 139 1
            148 140  95 1 #Down
            149 140 141 1
            150 141 142 1
            151 142 143 1
            152 143 144 1
            153 144 145 1
            154 140 145 1
            155 143 146 1 #Down
            156 142 147 1 #Up
            157 144 148 1 #Up
            158 145 149 1 #Up
            159 150 149 1 #Down
            160 147 151 1
            161 150 152 1
            162 152 153 1
            163 153 154 1
            164 154 155 1
            165 155 156 1
            166 150 156 1
            167 156 157 1 #Up
            168 155 158 1 #Up
            169 153 159 1 #Up
            170 159 160 1
            171 154 161 1 #Down
BRACKET     1    39.6200  -12.6000   39.6200   -7.3500
            1    42.6300   -7.3500   42.6300  -12.6000
            1  n
  ORIGINAL  1    2   3   4   5   6
  REPEAT    1
///
ENTRY       C05869                      Compound
NAME        (alpha-D-Mannosyl)9-beta-D-mannosyl-
            diacetylchitobiosyldiphosphodolichol
REACTION    R05010
DBLINKS     PubChem: 8162
///
ENTRY       C05883                      Compound
NAME        Protein
            N-(N-acetyl-D-glucosaminyl-(alpha-D-mannosyl)3-beta-D-mannosyl-
            diacetylchitobiosyl)-L-asparagine
DBLINKS     PubChem: 8172
///
ENTRY       C05892                      Compound
NAME        UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine;
            UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine
FORMULA     C34H55N7O24P2
MASS        1007.2774
REACTION    R02786 R04573
PATHWAY     ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      6.3.2.7         6.3.2.10
DBLINKS     PubChem: 8180
            ChEBI: 16329
            3DMET: B05129
            NIKKAJI: J2.760.227D
ATOM        67
            1   C1y C    38.7380  -20.1446
            2   C1y C    38.7380  -21.5390
            3   O2x O    37.5200  -19.4475
            4   O2b O    39.9294  -19.4475
            5   C1y C    37.5200  -22.2452
            6   N1b N    39.9294  -22.2452
            7   C1y C    36.3109  -20.1446
            8   P1b P    41.2974  -19.4475
            9   C1y C    36.3109  -21.5390
            10  O2a O    37.5023  -23.6485
            11  C5a C    39.9205  -23.6485
            12  C1b C    35.1019  -19.4475
            13  O2c O    42.7005  -19.4475
            14  O1c O    41.2798  -18.0441
            15  O1c O    41.2798  -20.8418
            16  O1a O    35.1019  -22.2362
            17  C1c C    36.2933  -24.3367
            18  C1a C    38.7114  -24.3367
            19  O5a O    41.1295  -24.3457
            20  O1a O    35.0842  -18.0531
            21  P1b P    44.0951  -19.4475
            22  C5a C    36.2933  -25.7313
            23  C1a C    35.0842  -23.6395
            24  O2b O    45.4895  -19.4475
            25  O1c O    44.0862  -18.0441
            26  O1c O    44.0862  -20.8418
            27  N1b N    35.0752  -26.4285
            28  O5a O    37.4936  -26.4285
            29  C1b C    45.8601  -20.8065
            30  C1c C    33.8575  -25.7224
            31  C1y C    47.0782  -21.4950
            32  C5a C    32.6571  -26.4196
            33  C1a C    33.8575  -24.3280
            34  O2x O    48.1989  -20.6829
            35  C1y C    47.5104  -22.8277
            36  N1b N    31.4480  -25.7224
            37  O5a O    32.6394  -27.8142
            38  C1y C    49.3286  -21.4950
            39  C1y C    48.9051  -22.8277
            40  O1a O    46.7956  -24.0278
            41  C1c C    30.2300  -26.4109
            42  N4y N    50.7054  -20.5506
            43  O1a O    49.5846  -24.0278
            44  C1b C    29.0209  -25.7137
            45  C6a C    30.2213  -27.8142
            46  C8y C    51.9144  -19.8447
            47  C8x C    49.4963  -19.8447
            48  C1b C    27.8119  -26.4109
            49  O6a O    29.0122  -28.5024
            50  O6a O    31.4304  -28.5114
            51  N4x N    51.9144  -18.4500
            52  O5x O    53.1238  -20.5329
            53  C8x C    49.4963  -18.4500
            54  C5a C    26.5938  -25.7224
            55  C8y C    50.7054  -17.7442
            56  N1b N    25.3848  -26.4196
            57  O5a O    26.5938  -24.3191
            58  O5x O    50.7143  -16.3408
            59  C1c C    24.1670  -27.1081
            60  C1b C    22.9666  -26.3932
            61  C6a C    24.1580  -28.5024
            62  C1b C    23.3196  -25.0429
            63  O6a O    25.3584  -29.2173
            64  O6a O    22.9400  -29.1909
            65  C1b C    22.3311  -24.0631
            66  C1b C    22.6930  -22.7128
            67  N1a N    21.7046  -21.7333
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  27 1 #Down
            30   31  29 1 #Up
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Down
            40   41  36 1 #Up
            41   38  42 1 #Up
            42   39  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   45  49 1
            49   45  50 2
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   48  54 1
            54   51  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 2
            58   59  56 1 #Down
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   61  63 1
            63   61  64 2
            64   62  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   38  39 1
            69   53  55 1
///
ENTRY       C05893                      Compound
NAME        Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-
            alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine;
            GlcNAc-(1->4)-Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-
            diphosphoundecaprenol
FORMULA     C94H156N8O26P2
MASS        1875.0606
REMARK      Same as: G10553
REACTION    R05030 R05662 R06178 R08779 R08855
PATHWAY     ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.2.10        2.4.1.129       2.4.1.227       6.3.5.-
DBLINKS     PubChem: 8181
            ChEBI: 27692
            3DMET: B05130
            NIKKAJI: J2.760.261D
ATOM        130
            1   C1y C    35.0000  -20.6500
            2   C1y C    33.8100  -19.9500
            3   C1y C    36.1200  -20.0200
            4   O2a O    35.0000  -24.0800
            5   C1y C    33.8100  -18.6200
            6   O2a O    31.7100  -20.1600
            7   C1y C    36.1200  -18.6200
            8   N1b N    37.3100  -20.6500
            9   C1c C    33.8100  -24.7800
            10  O2x O    35.0000  -17.9200
            11  C1b C    32.6200  -17.9200
            12  C1y C    29.8900  -21.2800
            13  O2b O    37.3100  -17.9200
            14  C5a C    33.8100  -26.1100
            15  C1a C    32.6200  -24.0800
            16  O1a O    32.6200  -16.5900
            17  C1y C    29.8900  -22.6800
            18  O2x O    28.7000  -20.6500
            19  N1b N    32.6200  -26.7400
            20  O5a O    34.9300  -26.8100
            21  C1y C    28.6300  -23.3100
            22  N1b N    31.0100  -23.3100
            23  C1y C    27.5100  -21.2800
            24  C1c C    31.5000  -27.4400
            25  C1y C    27.5100  -22.6100
            26  O1a O    28.6300  -24.6400
            27  C5a C    32.1300  -22.6100
            28  C1b C    26.3200  -20.6500
            29  C5a C    30.3100  -26.7400
            30  C1a C    31.4300  -28.7700
            31  O1a O    26.3200  -23.3100
            32  C1a C    33.3200  -23.3100
            33  O5a O    32.1300  -21.2800
            34  O1a O    26.3200  -19.2500
            35  N1b N    29.1200  -27.3700
            36  O5a O    30.3100  -25.4100
            37  C1c C    27.9300  -26.6700
            38  C1b C    26.7400  -27.3700
            39  C6a C    27.5800  -25.4100
            40  C1b C    25.6200  -26.6700
            41  O6a O    26.2500  -25.5500
            42  O6a O    27.5800  -24.0100
            43  C5a C    24.4300  -27.3700
            44  N1b N    23.2400  -26.6700
            45  O5a O    24.4300  -28.7700
            46  C1c C    22.0500  -27.3700
            47  C5a C    20.8600  -26.6700
            48  C1b C    22.0500  -28.7700
            49  N1b N    19.7400  -27.3700
            50  O5a O    20.8600  -25.3400
            51  C1b C    20.8600  -29.4000
            52  C1c C    18.4800  -28.0000
            53  C1b C    20.8600  -30.8000
            54  C5a C    17.3600  -27.3000
            55  C1a C    18.4800  -29.4000
            56  C1b C    19.6700  -31.4300
            57  N1b N    16.1700  -28.0000
            58  O5a O    17.3600  -25.9700
            59  N1a N    19.6700  -32.7600
            60  C1c C    14.9800  -28.6300
            61  C6a C    13.7900  -28.0000
            62  C1a C    14.9800  -30.0300
            63  O6a O    12.6000  -28.6300
            64  O6a O    13.8600  -26.6000
            65  C1b C    48.4400  -14.7700
            66  C1b C    47.3900  -15.4700
            67  C2c C    46.1300  -14.7700
            68  C1a C    46.1300  -13.3700
            69  C1b C    44.9400  -16.8700
            70  C2b C    44.9400  -15.4700
            71  O2b O    43.1900  -17.9200
            72  C1a C    62.1600  -15.4700
            73  C2c C    60.9000  -14.7700
            74  C2b C    59.6400  -15.4700
            75  C1a C    60.9000  -13.3700
            76  C1b C    58.3800  -14.7700
            77  C1b C    57.1900  -15.4700
            78  C2c C    55.9300  -14.7700
            79  C2b C    54.6700  -15.4700
            80  C1a C    55.9300  -13.3700
            81  C1b C    53.4100  -14.7700
            82  C1b C    52.2200  -15.4700
            83  C2c C    50.9600  -14.7700
            84  C2b C    49.7000  -15.4700
            85  C1a C    50.9600  -13.3700
            86  P1b P    41.7200  -17.9200
            87  O2c O    40.2500  -17.9200
            88  O1c O    41.7200  -16.4500
            89  O1c O    41.7200  -19.3900
            90  P1b P    38.7800  -17.9200
            91  O1c O    38.7800  -16.4500
            92  O1c O    38.7800  -19.3900
            93  C5a C    38.2999  -21.6399
            94  C1a C    39.9322  -21.0923
            95  O5a O    38.2999  -23.0399
            96  C1b C    47.3900  -15.4700
            97  C2c C    46.1300  -14.7700
            98  C1a C    46.1300  -13.3700
            99  C1b C    44.9400  -16.8700
            100 C2b C    44.9400  -15.4700
            101 C1b C    47.3900  -15.4700
            102 C2c C    46.1300  -14.7700
            103 C1a C    46.1300  -13.3700
            104 C1b C    44.9400  -16.8700
            105 C2b C    44.9400  -15.4700
            106 C1b C    47.3900  -15.4700
            107 C2c C    46.1300  -14.7700
            108 C1a C    46.1300  -13.3700
            109 C1b C    44.9400  -16.8700
            110 C2b C    44.9400  -15.4700
            111 C1b C    47.3900  -15.4700
            112 C2c C    46.1300  -14.7700
            113 C1a C    46.1300  -13.3700
            114 C1b C    44.9400  -16.8700
            115 C2b C    44.9400  -15.4700
            116 C1b C    47.3900  -15.4700
            117 C2c C    46.1300  -14.7700
            118 C1a C    46.1300  -13.3700
            119 C1b C    44.9400  -16.8700
            120 C2b C    44.9400  -15.4700
            121 C1b C    47.3900  -15.4700
            122 C2c C    46.1300  -14.7700
            123 C1a C    46.1300  -13.3700
            124 C1b C    44.9400  -16.8700
            125 C2b C    44.9400  -15.4700
            126 C1b C    47.3900  -15.4700
            127 C2c C    46.1300  -14.7700
            128 C1a C    46.1300  -13.3700
            129 C1b C    44.9400  -16.8700
            130 C2b C    44.9400  -15.4700
BOND        131
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11   12   6 1 #Up
            12    7  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   17  21 1
            21   17  22 1 #Down
            22   18  23 1
            23   24  19 1 #Up
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1
            30   25  31 1 #Down
            31   27  32 1
            32   27  33 2
            33   28  34 1
            34   29  35 1
            35   29  36 2
            36   37  35 1 #Down
            37   37  38 1
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   39  42 2
            42   40  43 1
            43   43  44 1
            44   43  45 2
            45   46  44 1 #Up
            46   46  47 1
            47   46  48 1
            48   47  49 1
            49   47  50 2
            50   48  51 1
            51   52  49 1 #Down
            52   51  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57   54  58 2
            58   56  59 1
            59   60  57 1 #Down
            60   60  61 1
            61   60  62 1
            62   61  63 1
            63   61  64 2
            64    7  10 1
            65   23  25 1
            66   76  77 1
            67   77  78 1
            68   78  79 2
            69   78  80 1
            70   79  81 1
            71   74  76 1
            72   72  73 1
            73   73  74 2
            74   81  82 1
            75   82  83 1
            76   83  84 2
            77   83  85 1
            78   84  65 1
            79   73  75 1
            80   71  86 1
            81   86  87 1
            82   86  88 1
            83   86  89 2
            84   87  90 1
            85   90  13 1
            86   90  91 1
            87   90  92 2
            88    8  93 1
            89   93  94 1
            90   93  95 2
            91   65  66 1
            92   67  68 1
            93   67  66 1
            94   69  70 1
            95   70  67 2
            96   69  96 1
            97   97  98 1
            98   97  96 1
            99   99 100 1
            100 100  97 2
            101  99 101 1
            102 102 103 1
            103 102 101 1
            104 104 105 1
            105 105 102 2
            106 104 106 1
            107 107 108 1
            108 107 106 1
            109 109 110 1
            110 110 107 2
            111 109 111 1
            112 112 113 1
            113 112 111 1
            114 114 115 1
            115 115 112 2
            116 114 116 1
            117 117 118 1
            118 117 116 1
            119 119 120 1
            120 120 117 2
            121 119 121 1
            122 122 123 1
            123 122 121 1
            124 124 125 1
            125 125 122 2
            126 124 126 1
            127 127 128 1
            128 127 126 1
            129 129 130 1
            130 130 127 2
            131 129  71 1
BRACKET     1    44.6600  -17.9900   44.6600  -12.7400
            1    47.6700  -12.7400   47.6700  -17.9900
            1  8
  ORIGINAL  1   66  67  68  69  70
  REPEAT    1   96  97  98  99 100 101 102 103 104 105 106 107 108 109 110 111
            1  112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127
            1  128 129 130
///
ENTRY       C05894                      Compound
NAME        Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-
            alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine
FORMULA     C94H157N9O25P2
MASS        1874.0766
REMARK
REACTION    R05030 R05031 R08776 R08855
PATHWAY     ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.2.10        2.3.2.-         6.3.5.-
DBLINKS     PubChem: 8182
            3DMET: B05131
            NIKKAJI: J2.760.275D
ATOM        130
            1   C1y C    34.9300  -20.6500
            2   C1y C    33.8100  -19.9500
            3   C1y C    36.1200  -19.9500
            4   O2a O    34.9300  -24.0800
            5   C1y C    33.8100  -18.6200
            6   O2a O    31.6400  -20.1600
            7   C1y C    36.1200  -18.6200
            8   N1b N    37.3100  -20.6500
            9   C1c C    33.8100  -24.7100
            10  O2x O    35.0000  -17.9200
            11  C1b C    32.6200  -17.9200
            12  C1y C    29.8200  -21.2800
            13  O2b O    37.3100  -17.9200
            14  C5a C    37.2400  -21.9800
            15  C5a C    33.8100  -26.0400
            16  C1a C    32.6200  -24.0800
            17  O1a O    32.6200  -16.5900
            18  C1y C    29.8200  -22.6100
            19  O2x O    28.6300  -20.5800
            20  C1a C    36.0500  -22.6100
            21  O5a O    38.4300  -22.6800
            22  N1b N    32.6200  -26.7400
            23  O5a O    34.9300  -26.7400
            24  C1y C    28.6300  -23.3100
            25  N1b N    30.9400  -23.3100
            26  C1y C    27.5100  -21.2100
            27  C1c C    31.4300  -27.4400
            28  C1y C    27.5100  -22.6100
            29  O1a O    28.6300  -24.6400
            30  C5a C    32.1300  -22.6100
            31  C1b C    26.3200  -20.5800
            32  C5a C    30.3100  -26.6700
            33  C1a C    31.4300  -28.7700
            34  O1a O    26.3200  -23.2400
            35  C1a C    33.3200  -23.2400
            36  O5a O    32.1300  -21.2100
            37  O1a O    26.3200  -19.2500
            38  N1b N    29.1200  -27.3700
            39  O5a O    30.3100  -25.3400
            40  C1c C    27.9300  -26.6700
            41  C1b C    26.7400  -27.3700
            42  C5a C    27.5800  -25.3400
            43  C1b C    25.5500  -26.6700
            44  N1a N    26.1800  -25.5500
            45  O5a O    27.5800  -24.0100
            46  C5a C    24.3600  -27.3700
            47  N1b N    23.1700  -26.6700
            48  O5a O    24.3600  -28.7000
            49  C1c C    22.0500  -27.3700
            50  C5a C    20.8600  -26.6700
            51  C1b C    21.9800  -28.7000
            52  N1b N    19.6700  -27.3000
            53  O5a O    20.8600  -25.2700
            54  C1b C    20.7900  -29.4000
            55  C1c C    18.4800  -28.0000
            56  C1b C    20.7900  -30.7300
            57  C5a C    17.2900  -27.3000
            58  C1a C    18.4800  -29.3300
            59  C1b C    19.6000  -31.4300
            60  N1b N    16.1000  -28.0000
            61  O5a O    17.2900  -25.9000
            62  N1a N    19.6000  -32.7600
            63  C1c C    14.9800  -28.6300
            64  C6a C    13.7900  -27.9300
            65  C1a C    14.9800  -30.0300
            66  O6a O    12.6000  -28.6300
            67  O6a O    13.7900  -26.6000
            68  C1b C    48.4400  -14.7700
            69  C1b C    47.3900  -15.4700
            70  C2c C    46.1300  -14.7700
            71  C1a C    46.1300  -13.3700
            72  C1b C    44.9400  -16.8700
            73  C2b C    44.9400  -15.4700
            74  O2b O    43.1900  -17.9200
            75  C1a C    62.1600  -15.4700
            76  C2c C    60.9000  -14.7700
            77  C2b C    59.6400  -15.4700
            78  C1a C    60.9000  -13.3700
            79  C1b C    58.3800  -14.7700
            80  C1b C    57.1900  -15.4700
            81  C2c C    55.9300  -14.7700
            82  C2b C    54.6700  -15.4700
            83  C1a C    55.9300  -13.3700
            84  C1b C    53.4100  -14.7700
            85  C1b C    52.2200  -15.4700
            86  C2c C    50.9600  -14.7700
            87  C2b C    49.7000  -15.4700
            88  C1a C    50.9600  -13.3700
            89  P1b P    41.7200  -17.9200
            90  O2c O    40.2500  -17.9200
            91  O1c O    41.7200  -16.4500
            92  O1c O    41.7200  -19.3900
            93  P1b P    38.7800  -17.9200
            94  O1c O    38.7800  -16.4500
            95  O1c O    38.7800  -19.3900
            96  C1b C    47.3900  -15.4700
            97  C2c C    46.1300  -14.7700
            98  C1a C    46.1300  -13.3700
            99  C1b C    44.9400  -16.8700
            100 C2b C    44.9400  -15.4700
            101 C1b C    47.3900  -15.4700
            102 C2c C    46.1300  -14.7700
            103 C1a C    46.1300  -13.3700
            104 C1b C    44.9400  -16.8700
            105 C2b C    44.9400  -15.4700
            106 C1b C    47.3900  -15.4700
            107 C2c C    46.1300  -14.7700
            108 C1a C    46.1300  -13.3700
            109 C1b C    44.9400  -16.8700
            110 C2b C    44.9400  -15.4700
            111 C1b C    47.3900  -15.4700
            112 C2c C    46.1300  -14.7700
            113 C1a C    46.1300  -13.3700
            114 C1b C    44.9400  -16.8700
            115 C2b C    44.9400  -15.4700
            116 C1b C    47.3900  -15.4700
            117 C2c C    46.1300  -14.7700
            118 C1a C    46.1300  -13.3700
            119 C1b C    44.9400  -16.8700
            120 C2b C    44.9400  -15.4700
            121 C1b C    47.3900  -15.4700
            122 C2c C    46.1300  -14.7700
            123 C1a C    46.1300  -13.3700
            124 C1b C    44.9400  -16.8700
            125 C2b C    44.9400  -15.4700
            126 C1b C    47.3900  -15.4700
            127 C2c C    46.1300  -14.7700
            128 C1a C    46.1300  -13.3700
            129 C1b C    44.9400  -16.8700
            130 C2b C    44.9400  -15.4700
BOND        131
            1    46  48 2
            2    49  47 1 #Up
            3    49  50 1
            4    49  51 1
            5    50  52 1
            6    50  53 2
            7    51  54 1
            8    55  52 1 #Down
            9    54  56 1
            10   55  57 1
            11   55  58 1
            12   56  59 1
            13   57  60 1
            14   57  61 2
            15   59  62 1
            16   63  60 1 #Down
            17   63  64 1
            18   63  65 1
            19   64  66 1
            20   64  67 2
            21    7  10 1
            22   26  28 1
            23    1   2 1
            24    1   3 1
            25    1   4 1 #Up
            26    2   5 1
            27    2   6 1 #Down
            28    3   7 1
            29    3   8 1 #Down
            30    4   9 1
            31    5  10 1
            32    5  11 1 #Up
            33   12   6 1 #Up
            34    7  13 1 #Down
            35    8  14 1
            36    9  15 1
            37    9  16 1 #Up
            38   11  17 1
            39   12  18 1
            40   12  19 1
            41   14  20 1
            42   14  21 2
            43   15  22 1
            44   15  23 2
            45   18  24 1
            46   18  25 1 #Down
            47   19  26 1
            48   27  22 1 #Up
            49   24  28 1
            50   24  29 1 #Up
            51   25  30 1
            52   26  31 1 #Up
            53   27  32 1
            54   27  33 1
            55   28  34 1 #Down
            56   30  35 1
            57   30  36 2
            58   31  37 1
            59   32  38 1
            60   32  39 2
            61   40  38 1 #Down
            62   40  41 1
            63   40  42 1
            64   41  43 1
            65   42  44 1
            66   42  45 2
            67   43  46 1
            68   46  47 1
            69   79  80 1
            70   80  81 1
            71   81  82 2
            72   81  83 1
            73   82  84 1
            74   77  79 1
            75   75  76 1
            76   76  77 2
            77   84  85 1
            78   85  86 1
            79   86  87 2
            80   86  88 1
            81   87  68 1
            82   76  78 1
            83   74  89 1
            84   89  90 1
            85   89  91 1
            86   89  92 2
            87   90  93 1
            88   93  13 1
            89   93  94 1
            90   93  95 2
            91   68  69 1
            92   70  71 1
            93   70  69 1
            94   72  73 1
            95   73  70 2
            96   72  96 1
            97   97  98 1
            98   97  96 1
            99   99 100 1
            100 100  97 2
            101  99 101 1
            102 102 103 1
            103 102 101 1
            104 104 105 1
            105 105 102 2
            106 104 106 1
            107 107 108 1
            108 107 106 1
            109 109 110 1
            110 110 107 2
            111 109 111 1
            112 112 113 1
            113 112 111 1
            114 114 115 1
            115 115 112 2
            116 114 116 1
            117 117 118 1
            118 117 116 1
            119 119 120 1
            120 120 117 2
            121 119 121 1
            122 122 123 1
            123 122 121 1
            124 124 125 1
            125 125 122 2
            126 124 126 1
            127 127 128 1
            128 127 126 1
            129 129 130 1
            130 130 127 2
            131 129  74 1
BRACKET     1    44.6600  -17.9900   44.6600  -12.7400
            1    47.6000  -12.7400   47.6000  -17.9900
            1  8
  ORIGINAL  1   69  70  71  72  73
  REPEAT    1   96  97  98  99 100 101 102 103 104 105 106 107 108 109 110 111
            1  112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127
            1  128 129 130
///
ENTRY       C05895                      Compound
NAME        Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-
            alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine
FORMULA     C104H172N14O30P2
MASS        2159.1839
REMARK
REACTION    R05031 R08778
PATHWAY     ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.2.10        2.3.2.-
DBLINKS     PubChem: 8183
            3DMET: B05132
            NIKKAJI: J2.760.310F
ATOM        150
            1   C1y C    34.9300  -19.6000
            2   C1y C    33.8100  -18.9000
            3   C1y C    36.1200  -18.9000
            4   O2a O    34.9300  -23.0300
            5   C1y C    33.8100  -17.5700
            6   O2a O    31.6400  -19.1100
            7   C1y C    36.1200  -17.5700
            8   N1b N    37.3100  -19.6000
            9   C1c C    33.8100  -23.6600
            10  O2x O    35.0000  -16.8700
            11  C1b C    32.6200  -16.8700
            12  C1y C    29.8200  -20.2300
            13  O2b O    37.3100  -16.8700
            14  C5a C    37.2400  -20.9300
            15  C5a C    33.8100  -24.9900
            16  C1a C    32.6200  -23.0300
            17  O1a O    32.6200  -15.5400
            18  C1y C    29.8200  -21.5600
            19  O2x O    28.6300  -19.5300
            20  C1a C    36.0500  -21.5600
            21  O5a O    38.4300  -21.6300
            22  N1b N    32.6200  -25.6900
            23  O5a O    34.9300  -25.6900
            24  C1y C    28.6300  -22.2600
            25  N1b N    30.9400  -22.2600
            26  C1y C    27.5100  -20.1600
            27  C1c C    31.4300  -26.3900
            28  C1y C    27.5100  -21.5600
            29  O1a O    28.6300  -23.5900
            30  C5a C    32.1300  -21.5600
            31  C1b C    26.3200  -19.5300
            32  C5a C    30.3100  -25.6200
            33  C1a C    31.4300  -27.7200
            34  O1a O    26.3200  -22.1900
            35  C1a C    33.3200  -22.1900
            36  O5a O    32.1300  -20.1600
            37  O1a O    26.3200  -18.2000
            38  N1b N    29.1200  -26.3200
            39  O5a O    30.3100  -24.2900
            40  C1c C    27.9300  -25.6200
            41  C1b C    26.7400  -26.3200
            42  C5a C    27.5800  -24.2900
            43  C1b C    25.5500  -25.6200
            44  N1a N    26.1800  -24.5000
            45  O5a O    27.5800  -22.9600
            46  C5a C    24.3600  -26.3200
            47  N1b N    23.1700  -25.6200
            48  O5a O    24.3600  -27.6500
            49  C1c C    22.0500  -26.3200
            50  C5a C    20.8600  -25.6200
            51  C1b C    21.9800  -27.6500
            52  N1b N    19.6700  -26.2500
            53  O5a O    20.8600  -24.2200
            54  C1b C    20.7900  -28.3500
            55  C1c C    18.4800  -26.9500
            56  C1b C    20.7900  -29.6800
            57  C5a C    17.2900  -26.2500
            58  C1a C    18.4800  -28.2800
            59  C1b C    19.6000  -30.3800
            60  N1b N    16.1000  -26.9500
            61  O5a O    17.2900  -24.8500
            62  N1b N    19.6000  -31.7100
            63  C1c C    14.9800  -27.5800
            64  C6a C    13.7900  -26.8800
            65  C1a C    14.9800  -28.9800
            66  O6a O    12.6000  -27.5800
            67  O6a O    13.7900  -25.5500
            68  C1b C    48.4400  -13.7200
            69  C1b C    47.3900  -14.4200
            70  C2c C    46.1300  -13.7200
            71  C1a C    46.1300  -12.3200
            72  C1b C    44.9400  -15.8200
            73  C2b C    44.9400  -14.4200
            74  O2b O    43.1900  -16.8700
            75  C1a C    62.1600  -14.4200
            76  C2c C    60.9000  -13.7200
            77  C2b C    59.6400  -14.4200
            78  C1a C    60.9000  -12.3200
            79  C1b C    58.3800  -13.7200
            80  C1b C    57.1900  -14.4200
            81  C2c C    55.9300  -13.7200
            82  C2b C    54.6700  -14.4200
            83  C1a C    55.9300  -12.3200
            84  C1b C    53.4100  -13.7200
            85  C1b C    52.2200  -14.4200
            86  C2c C    50.9600  -13.7200
            87  C2b C    49.7000  -14.4200
            88  C1a C    50.9600  -12.3200
            89  P1b P    41.7200  -16.8700
            90  O2c O    40.2500  -16.8700
            91  O1c O    41.7200  -15.4000
            92  O1c O    41.7200  -18.3400
            93  P1b P    38.7800  -16.8700
            94  O1c O    38.7800  -15.4000
            95  O1c O    38.7800  -18.3400
            96  C5a C    20.8124  -32.4100
            97  C1b C    22.0249  -31.7100
            98  N1b N    23.2373  -32.4100
            99  O5a O    20.8124  -33.8100
            100 C5a C    24.4524  -31.7100
            101 C1b C    25.6649  -32.4100
            102 N1b N    26.8773  -31.7100
            103 C5a C    28.0897  -32.4100
            104 C1b C    29.3022  -31.7100
            105 N1b N    30.5146  -32.4100
            106 O5a O    24.4524  -30.3100
            107 O5a O    28.0897  -33.8100
            108 C5a C    31.7324  -31.7100
            109 C1b C    32.9449  -32.4100
            110 N1b N    34.1573  -31.7100
            111 C5a C    35.3697  -32.4100
            112 C1b C    36.5822  -31.7100
            113 N1a N    37.7946  -32.4100
            114 O5a O    31.7324  -30.3100
            115 O5a O    35.3697  -33.8100
            116 C1b C    47.3900  -14.4200
            117 C2c C    46.1300  -13.7200
            118 C1a C    46.1300  -12.3200
            119 C1b C    44.9400  -15.8200
            120 C2b C    44.9400  -14.4200
            121 C1b C    47.3900  -14.4200
            122 C2c C    46.1300  -13.7200
            123 C1a C    46.1300  -12.3200
            124 C1b C    44.9400  -15.8200
            125 C2b C    44.9400  -14.4200
            126 C1b C    47.3900  -14.4200
            127 C2c C    46.1300  -13.7200
            128 C1a C    46.1300  -12.3200
            129 C1b C    44.9400  -15.8200
            130 C2b C    44.9400  -14.4200
            131 C1b C    47.3900  -14.4200
            132 C2c C    46.1300  -13.7200
            133 C1a C    46.1300  -12.3200
            134 C1b C    44.9400  -15.8200
            135 C2b C    44.9400  -14.4200
            136 C1b C    47.3900  -14.4200
            137 C2c C    46.1300  -13.7200
            138 C1a C    46.1300  -12.3200
            139 C1b C    44.9400  -15.8200
            140 C2b C    44.9400  -14.4200
            141 C1b C    47.3900  -14.4200
            142 C2c C    46.1300  -13.7200
            143 C1a C    46.1300  -12.3200
            144 C1b C    44.9400  -15.8200
            145 C2b C    44.9400  -14.4200
            146 C1b C    47.3900  -14.4200
            147 C2c C    46.1300  -13.7200
            148 C1a C    46.1300  -12.3200
            149 C1b C    44.9400  -15.8200
            150 C2b C    44.9400  -14.4200
BOND        151
            1    46  48 2
            2    49  47 1 #Up
            3    49  50 1
            4    49  51 1
            5    50  52 1
            6    50  53 2
            7    51  54 1
            8    55  52 1 #Down
            9    54  56 1
            10   55  57 1
            11   55  58 1
            12   56  59 1
            13   57  60 1
            14   57  61 2
            15   59  62 1
            16   63  60 1 #Down
            17   63  64 1
            18   63  65 1
            19   64  66 1
            20   64  67 2
            21    7  10 1
            22   26  28 1
            23    1   2 1
            24    1   3 1
            25    1   4 1 #Up
            26    2   5 1
            27    2   6 1 #Down
            28    3   7 1
            29    3   8 1 #Down
            30    4   9 1
            31    5  10 1
            32    5  11 1 #Up
            33   12   6 1 #Up
            34    7  13 1 #Down
            35    8  14 1
            36    9  15 1
            37    9  16 1 #Up
            38   11  17 1
            39   12  18 1
            40   12  19 1
            41   14  20 1
            42   14  21 2
            43   15  22 1
            44   15  23 2
            45   18  24 1
            46   18  25 1 #Down
            47   19  26 1
            48   27  22 1 #Up
            49   24  28 1
            50   24  29 1 #Up
            51   25  30 1
            52   26  31 1 #Up
            53   27  32 1
            54   27  33 1
            55   28  34 1 #Down
            56   30  35 1
            57   30  36 2
            58   31  37 1
            59   32  38 1
            60   32  39 2
            61   40  38 1 #Down
            62   40  41 1
            63   40  42 1
            64   41  43 1
            65   42  44 1
            66   42  45 2
            67   43  46 1
            68   46  47 1
            69   79  80 1
            70   80  81 1
            71   81  82 2
            72   81  83 1
            73   82  84 1
            74   77  79 1
            75   75  76 1
            76   76  77 2
            77   84  85 1
            78   85  86 1
            79   86  87 2
            80   86  88 1
            81   87  68 1
            82   76  78 1
            83   74  89 1
            84   89  90 1
            85   89  91 1
            86   89  92 2
            87   90  93 1
            88   93  13 1
            89   93  94 1
            90   93  95 2
            91   62  96 1
            92   96  97 1
            93   97  98 1
            94   96  99 2
            95   98 100 1
            96  100 101 1
            97  101 102 1
            98  102 103 1
            99  103 104 1
            100 104 105 1
            101 100 106 2
            102 103 107 2
            103 105 108 1
            104 108 109 1
            105 109 110 1
            106 110 111 1
            107 111 112 1
            108 112 113 1
            109 108 114 2
            110 111 115 2
            111  68  69 1
            112  70  71 1
            113  70  69 1
            114  72  73 1
            115  73  70 2
            116  72 116 1
            117 117 118 1
            118 117 116 1
            119 119 120 1
            120 120 117 2
            121 119 121 1
            122 122 123 1
            123 122 121 1
            124 124 125 1
            125 125 122 2
            126 124 126 1
            127 127 128 1
            128 127 126 1
            129 129 130 1
            130 130 127 2
            131 129 131 1
            132 132 133 1
            133 132 131 1
            134 134 135 1
            135 135 132 2
            136 134 136 1
            137 137 138 1
            138 137 136 1
            139 139 140 1
            140 140 137 2
            141 139 141 1
            142 142 143 1
            143 142 141 1
            144 144 145 1
            145 145 142 2
            146 144 146 1
            147 147 148 1
            148 147 146 1
            149 149 150 1
            150 150 147 2
            151 149  74 1
BRACKET     1    44.6600  -16.8700   44.6600  -11.6900
            1    47.6000  -11.6900   47.6000  -16.8700
            1  8
  ORIGINAL  1   69  70  71  72  73
  REPEAT    1  116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131
            1  132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147
            1  148 149 150
///
ENTRY       C05896                      Compound
NAME        Crosslinked peptideglycan
PATHWAY     ko00550  Peptidoglycan biosynthesis
            ko01100  Metabolic pathways
DBLINKS     PubChem: 8184
///
ENTRY       C05897                      Compound
NAME        Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-
            2,6-diaminopimeloyl-D-alanyl-D-alanine
FORMULA     C87H143N7O23P2
MASS        1715.9711
REMARK      Same as: G10556
REACTION    R05032 R05630
PATHWAY     ko00550  Peptidoglycan biosynthesis
ENZYME      2.4.1.227       2.7.8.13
DBLINKS     PubChem: 8185
            3DMET: B05133
            NIKKAJI: J2.760.323H
ATOM        119
            1   C1y C    35.3500  -17.3600
            2   C1y C    34.0900  -18.0600
            3   C1y C    35.3500  -15.9600
            4   N1b N    36.5400  -18.0600
            5   C1y C    32.9000  -17.3600
            6   O2a O    34.0900  -19.4600
            7   O2x O    34.0900  -15.2600
            8   O2b O    36.5400  -15.2600
            9   C5a C    36.5400  -19.4600
            10  C1y C    32.9000  -15.9600
            11  O1a O    31.7100  -18.0600
            12  C1c C    32.9000  -20.1600
            13  P1b P    37.9400  -15.2600
            14  C1a C    35.2800  -20.1600
            15  O5a O    37.7300  -20.2300
            16  C1b C    31.7100  -15.2600
            17  C5a C    32.9000  -21.5600
            18  C1a C    31.6400  -19.4600
            19  O2c O    39.3400  -15.2600
            20  O1c O    37.9400  -13.7900
            21  O1c O    37.9400  -16.6600
            22  O1a O    30.4500  -15.8900
            23  N1b N    31.6400  -22.2600
            24  O5a O    34.0900  -22.2600
            25  C1c C    30.4500  -22.9600
            26  C5a C    29.1900  -22.1900
            27  C1a C    30.4500  -24.3600
            28  N1b N    28.0000  -22.8900
            29  O5a O    29.2600  -20.7900
            30  C1c C    26.8100  -23.5900
            31  C6a C    25.5500  -22.8900
            32  C1b C    26.8100  -24.9900
            33  O6a O    25.5500  -21.4900
            34  C1b C    47.5300  -12.1100
            35  C1b C    46.4800  -12.8100
            36  C2c C    45.2200  -12.1100
            37  C1a C    45.2200  -10.7100
            38  C1b C    44.0300  -14.2100
            39  C2b C    44.0300  -12.8100
            40  O2b O    42.2800  -15.2600
            41  C1a C    61.2500  -12.8100
            42  C2c C    59.9900  -12.1100
            43  C2b C    58.7300  -12.8100
            44  C1a C    59.9900  -10.7100
            45  C1b C    57.4700  -12.1100
            46  C1b C    56.2800  -12.8100
            47  C2c C    55.0200  -12.1100
            48  C2b C    53.7600  -12.8100
            49  C1a C    55.0200  -10.7100
            50  C1b C    52.5000  -12.1100
            51  C1b C    51.3100  -12.8100
            52  C2c C    50.0500  -12.1100
            53  C2b C    48.7900  -12.8100
            54  C1a C    50.0500  -10.7100
            55  P1b P    40.8100  -15.2600
            56  O1c O    40.8100  -13.7900
            57  O1c O    40.8100  -16.7300
            58  O6a O    24.3600  -23.5900
            59  C1b C    25.6200  -25.6900
            60  C5a C    25.6200  -27.0900
            61  N1b N    24.4300  -27.7900
            62  O5a O    26.8100  -27.7900
            63  C1c C    23.3100  -29.1200
            64  C5a C    22.0500  -28.6300
            65  C1b C    23.3100  -30.5200
            66  N1b N    20.7900  -29.4000
            67  O5a O    22.0500  -27.2300
            68  C1b C    24.5000  -31.2200
            69  C1c C    19.6000  -30.1000
            70  C1b C    24.5000  -32.6900
            71  C5a C    18.4100  -29.3300
            72  C1a C    19.6000  -31.5000
            73  C1c C    25.7600  -33.3900
            74  N1b N    17.1500  -30.0300
            75  O5a O    18.4100  -27.9300
            76  C6a C    25.7600  -34.7900
            77  N1a N    26.9500  -32.6900
            78  C1c C    15.9600  -30.8000
            79  O6a O    26.9500  -35.4900
            80  O6a O    24.5000  -35.4900
            81  C6a C    14.7700  -29.8900
            82  C1a C    15.9600  -32.2000
            83  O6a O    13.5800  -30.5900
            84  O6a O    14.7700  -28.4900
            85  C1b C    46.4800  -12.8100
            86  C2c C    45.2200  -12.1100
            87  C1a C    45.2200  -10.7100
            88  C1b C    44.0300  -14.2100
            89  C2b C    44.0300  -12.8100
            90  C1b C    46.4800  -12.8100
            91  C2c C    45.2200  -12.1100
            92  C1a C    45.2200  -10.7100
            93  C1b C    44.0300  -14.2100
            94  C2b C    44.0300  -12.8100
            95  C1b C    46.4800  -12.8100
            96  C2c C    45.2200  -12.1100
            97  C1a C    45.2200  -10.7100
            98  C1b C    44.0300  -14.2100
            99  C2b C    44.0300  -12.8100
            100 C1b C    46.4800  -12.8100
            101 C2c C    45.2200  -12.1100
            102 C1a C    45.2200  -10.7100
            103 C1b C    44.0300  -14.2100
            104 C2b C    44.0300  -12.8100
            105 C1b C    46.4800  -12.8100
            106 C2c C    45.2200  -12.1100
            107 C1a C    45.2200  -10.7100
            108 C1b C    44.0300  -14.2100
            109 C2b C    44.0300  -12.8100
            110 C1b C    46.4800  -12.8100
            111 C2c C    45.2200  -12.1100
            112 C1a C    45.2200  -10.7100
            113 C1b C    44.0300  -14.2100
            114 C2b C    44.0300  -12.8100
            115 C1b C    46.4800  -12.8100
            116 C2c C    45.2200  -12.1100
            117 C1a C    45.2200  -10.7100
            118 C1b C    44.0300  -14.2100
            119 C2b C    44.0300  -12.8100
BOND        119
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1 #Up
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1
            20   13  21 2
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   25  23 1 #Up
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   30  28 1 #Down
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33    7  10 1
            34   45  46 1
            35   46  47 1
            36   47  48 2
            37   47  49 1
            38   48  50 1
            39   43  45 1
            40   41  42 1
            41   42  43 2
            42   50  51 1
            43   51  52 1
            44   52  53 2
            45   52  54 1
            46   53  34 1
            47   42  44 1
            48   40  55 1
            49   55  19 1
            50   55  56 1
            51   55  57 2
            52   31  58 1
            53   32  59 1
            54   59  60 1
            55   60  61 1
            56   60  62 2
            57   63  61 1 #Up
            58   63  64 1
            59   63  65 1
            60   64  66 1
            61   64  67 2
            62   65  68 1
            63   69  66 1 #Down
            64   68  70 1
            65   69  71 1
            66   69  72 1
            67   70  73 1
            68   71  74 1
            69   71  75 2
            70   73  76 1
            71   73  77 1 #Up
            72   78  74 1 #Down
            73   76  79 1
            74   76  80 2
            75   78  81 1
            76   78  82 1
            77   81  83 1
            78   81  84 2
            79   34  35 1
            80   36  37 1
            81   36  35 1
            82   38  39 1
            83   39  36 2
            84   38  85 1
            85   86  87 1
            86   86  85 1
            87   88  89 1
            88   89  86 2
            89   88  90 1
            90   91  92 1
            91   91  90 1
            92   93  94 1
            93   94  91 2
            94   93  95 1
            95   96  97 1
            96   96  95 1
            97   98  99 1
            98   99  96 2
            99   98 100 1
            100 101 102 1
            101 101 100 1
            102 103 104 1
            103 104 101 2
            104 103 105 1
            105 106 107 1
            106 106 105 1
            107 108 109 1
            108 109 106 2
            109 108 110 1
            110 111 112 1
            111 111 110 1
            112 113 114 1
            113 114 111 2
            114 113 115 1
            115 116 117 1
            116 116 115 1
            117 118 119 1
            118 119 116 2
            119 118  40 1
BRACKET     1    43.6800  -15.3300   43.6800  -10.0800
            1    46.6900  -10.0800   46.6900  -15.3300
            1  8
  ORIGINAL  1   35  36  37  38  39
  REPEAT    1   85  86  87  88  89  90  91  92  93  94  95  96  97  98  99 100
            1  101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116
            1  117 118 119
///
ENTRY       C05898                      Compound
NAME        Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-
            alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
FORMULA     C95H156N8O28P2
MASS        1919.0504
REMARK      Same as: G10555
REACTION    R04519 R05032
PATHWAY     ko00550  Peptidoglycan biosynthesis
ENZYME      2.4.1.129       2.4.1.227
DBLINKS     PubChem: 8186
            3DMET: B05134
            NIKKAJI: J2.760.508G
ATOM        133
            1   O2a O    29.7500  -16.3800
            2   C1y C    26.8800  -17.7100
            3   C1y C    26.8800  -19.1100
            4   O2x O    25.6900  -17.0100
            5   C1y C    25.6900  -19.7400
            6   N1b N    28.0700  -19.7400
            7   C1y C    24.5000  -17.7100
            8   C1y C    24.5000  -19.0400
            9   O1a O    25.6900  -21.1400
            10  C5a C    29.2600  -19.0400
            11  C1b C    23.3100  -17.0100
            12  O1a O    23.3100  -19.7400
            13  C1a C    30.3800  -19.7400
            14  O5a O    29.2600  -17.6400
            15  O1a O    23.3100  -15.6100
            16  C1y C    35.3500  -16.5900
            17  C1y C    34.0900  -17.2900
            18  C1y C    35.3500  -15.1900
            19  N1b N    36.6100  -17.5700
            20  C1y C    32.9000  -16.5900
            21  O2a O    34.0900  -20.1600
            22  O2x O    34.0900  -14.4900
            23  O2b O    36.5400  -14.4900
            24  C1y C    32.9000  -15.1900
            25  C1c C    32.9000  -20.8600
            26  P1b P    37.9400  -14.4900
            27  C1b C    31.7100  -14.4900
            28  C5a C    32.9000  -22.2600
            29  C1a C    31.6400  -20.1600
            30  O2c O    39.3400  -14.4900
            31  O1c O    37.9400  -13.0200
            32  O1c O    37.9400  -15.8900
            33  O1a O    31.7100  -12.8800
            34  N1b N    31.6400  -22.9600
            35  O5a O    34.0900  -22.9600
            36  C1c C    30.4500  -23.6600
            37  C5a C    29.1900  -22.8900
            38  C1a C    30.4500  -25.0600
            39  N1b N    28.0000  -23.5900
            40  O5a O    29.1900  -21.4900
            41  C1c C    26.8100  -24.2900
            42  C6a C    25.6200  -23.8700
            43  C1b C    26.8100  -25.6900
            44  O6a O    25.6200  -22.4700
            45  C1b C    47.5300  -11.3400
            46  C1b C    46.4800  -12.0400
            47  C2c C    45.2200  -11.3400
            48  C1a C    45.2200   -9.9400
            49  C1b C    44.0300  -13.4400
            50  C2b C    44.0300  -12.0400
            51  O2b O    42.2800  -14.4900
            52  C1a C    61.2500  -12.0400
            53  C2c C    59.9900  -11.3400
            54  C2b C    58.7300  -12.0400
            55  C1a C    59.9900   -9.9400
            56  C1b C    57.4700  -11.3400
            57  C1b C    56.2800  -12.0400
            58  C2c C    55.0200  -11.3400
            59  C2b C    53.7600  -12.0400
            60  C1a C    55.0200   -9.9400
            61  C1b C    52.5000  -11.3400
            62  C1b C    51.3100  -12.0400
            63  C2c C    50.0500  -11.3400
            64  C2b C    48.7900  -12.0400
            65  C1a C    50.0500   -9.9400
            66  P1b P    40.8100  -14.4900
            67  O1c O    40.8100  -13.0200
            68  O1c O    40.8100  -15.9600
            69  O6a O    24.4300  -24.5700
            70  C1b C    25.6200  -26.3900
            71  C5a C    25.6200  -27.7900
            72  N1b N    24.4300  -28.4900
            73  O5a O    26.8100  -28.4900
            74  C1c C    23.3100  -29.8200
            75  C5a C    22.0500  -29.3300
            76  C1b C    23.3100  -31.2200
            77  N1b N    20.7900  -30.1000
            78  O5a O    22.0500  -27.9300
            79  C1b C    24.5000  -31.9200
            80  C1c C    19.6000  -30.8000
            81  C1b C    24.5000  -33.3900
            82  C5a C    18.4100  -30.0300
            83  C1a C    19.6000  -32.2000
            84  C1c C    25.7600  -34.0900
            85  N1b N    17.1500  -30.7300
            86  O5a O    18.4100  -28.6300
            87  C6a C    25.7600  -35.4900
            88  N1a N    26.9500  -33.3900
            89  C1c C    15.9600  -31.5000
            90  O6a O    26.9500  -36.1900
            91  O6a O    24.5000  -36.1900
            92  C6a C    14.7700  -30.5900
            93  C1a C    15.9600  -32.9000
            94  O6a O    13.5800  -31.2900
            95  O6a O    14.7700  -29.1900
            96  C5a C    38.0469  -18.4427
            97  C1a C    39.2801  -17.5410
            98  O5a O    38.0810  -19.8031
            99  C1b C    46.4800  -12.0400
            100 C2c C    45.2200  -11.3400
            101 C1a C    45.2200   -9.9400
            102 C1b C    44.0300  -13.4400
            103 C2b C    44.0300  -12.0400
            104 C1b C    46.4800  -12.0400
            105 C2c C    45.2200  -11.3400
            106 C1a C    45.2200   -9.9400
            107 C1b C    44.0300  -13.4400
            108 C2b C    44.0300  -12.0400
            109 C1b C    46.4800  -12.0400
            110 C2c C    45.2200  -11.3400
            111 C1a C    45.2200   -9.9400
            112 C1b C    44.0300  -13.4400
            113 C2b C    44.0300  -12.0400
            114 C1b C    46.4800  -12.0400
            115 C2c C    45.2200  -11.3400
            116 C1a C    45.2200   -9.9400
            117 C1b C    44.0300  -13.4400
            118 C2b C    44.0300  -12.0400
            119 C1b C    46.4800  -12.0400
            120 C2c C    45.2200  -11.3400
            121 C1a C    45.2200   -9.9400
            122 C1b C    44.0300  -13.4400
            123 C2b C    44.0300  -12.0400
            124 C1b C    46.4800  -12.0400
            125 C2c C    45.2200  -11.3400
            126 C1a C    45.2200   -9.9400
            127 C1b C    44.0300  -13.4400
            128 C2b C    44.0300  -12.0400
            129 C1b C    46.4800  -12.0400
            130 C2c C    45.2200  -11.3400
            131 C1a C    45.2200   -9.9400
            132 C1b C    44.0300  -13.4400
            133 C2b C    44.0300  -12.0400
BOND        134
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1 #Down
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15    7   8 1
            16   16  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   20   1 1 #Down
            25   21  25 1
            26   23  26 1
            27   24  27 1 #Up
            28   25  28 1
            29   25  29 1 #Up
            30   26  30 1
            31   26  31 1
            32   26  32 2
            33   27  33 1
            34   28  34 1
            35   28  35 2
            36   36  34 1 #Up
            37   36  37 1
            38   36  38 1
            39   37  39 1
            40   37  40 2
            41   41  39 1 #Down
            42   41  42 1
            43   41  43 1
            44   42  44 2
            45   22  24 1
            46   56  57 1
            47   57  58 1
            48   58  59 2
            49   58  60 1
            50   59  61 1
            51   54  56 1
            52   52  53 1
            53   53  54 2
            54   61  62 1
            55   62  63 1
            56   63  64 2
            57   63  65 1
            58   64  45 1
            59   53  55 1
            60   51  66 1
            61   66  30 1
            62   66  67 1
            63   66  68 2
            64   42  69 1
            65   43  70 1
            66   70  71 1
            67   71  72 1
            68   71  73 2
            69   74  72 1 #Up
            70   74  75 1
            71   74  76 1
            72   75  77 1
            73   75  78 2
            74   76  79 1
            75   80  77 1 #Down
            76   79  81 1
            77   80  82 1
            78   80  83 1
            79   81  84 1
            80   82  85 1
            81   82  86 2
            82   84  87 1
            83   84  88 1 #Up
            84   89  85 1 #Down
            85   87  90 1
            86   87  91 2
            87   89  92 1
            88   89  93 1
            89   92  94 1
            90   92  95 2
            91   19  96 1
            92   96  97 1
            93   96  98 2
            94   45  46 1
            95   47  48 1
            96   47  46 1
            97   49  50 1
            98   50  47 2
            99   49  99 1
            100 100 101 1
            101 100  99 1
            102 102 103 1
            103 103 100 2
            104 102 104 1
            105 105 106 1
            106 105 104 1
            107 107 108 1
            108 108 105 2
            109 107 109 1
            110 110 111 1
            111 110 109 1
            112 112 113 1
            113 113 110 2
            114 112 114 1
            115 115 116 1
            116 115 114 1
            117 117 118 1
            118 118 115 2
            119 117 119 1
            120 120 121 1
            121 120 119 1
            122 122 123 1
            123 123 120 2
            124 122 124 1
            125 125 126 1
            126 125 124 1
            127 127 128 1
            128 128 125 2
            129 127 129 1
            130 130 131 1
            131 130 129 1
            132 132 133 1
            133 133 130 2
            134 132  51 1
BRACKET     1    43.6800  -14.4900   43.6800   -9.3100
            1    46.6900   -9.3100   46.6900  -14.4900
            1  8
  ORIGINAL  1   46  47  48  49  50
  REPEAT    1   99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114
            1  115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130
            1  131 132 133
///
ENTRY       C05901                      Compound
NAME        3,3',4'5-Tetrahydroxystilbene;
            Piceatannol
FORMULA     C14H12O4
MASS        244.0736
REMARK
REACTION    R04257
PATHWAY     ko00945  Stilbenoid, diarylheptanoid and gingerol biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.-.-
DBLINKS     CAS: 10083-24-6
            PubChem: 8189
            ChEBI: 28814
            KNApSAcK: C00002895
            PDB-CCD: PIT
            3DMET: B00872
            NIKKAJI: J61.264B
ATOM        18
            1   C8y C     2.1966   -0.2310
            2   C8y C     2.1897   -0.9828
            3   C8x C     1.5483    0.1483
            4   O1a O     2.8379    0.1517
            5   C8x C     1.5379   -1.3517
            6   O1a O     2.8345   -1.3552
            7   C8y C     0.8966   -0.2241
            8   C8x C     0.8931   -0.9759
            9   C2b C     0.2517    0.1517
            10  C2b C    -0.3966   -0.2276
            11  C8y C    -1.0379    0.1414
            12  C8x C    -1.6862   -0.2276
            13  C8x C    -1.0379    0.8897
            14  C8y C    -2.3345    0.1448
            15  C8y C    -1.6828    1.2655
            16  C8x C    -2.3310    0.8931
            17  O1a O    -2.9828   -0.2241
            18  O1a O    -1.6931    2.0172
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18    7   8 2
            19   15  16 2
///
ENTRY       C05902                      Compound
NAME        3-Methoxyapigenin;
            3-O-Methylkaempferol
FORMULA     C16H12O6
MASS        300.0634
REMARK
REACTION    R05035
ENZYME      2.1.1.76
DBLINKS     PubChem: 8190
            KNApSAcK: C00001062
            3DMET: B00873
            NIKKAJI: J94.493I
ATOM        22
            1   C8y C    26.8997  -23.2614
            2   C8y C    26.8997  -21.8621
            3   C8y C    28.1057  -23.9710
            4   C8y C    25.6872  -23.9645
            5   O2x O    28.1186  -21.1656
            6   C8x C    25.6872  -21.1591
            7   C8y C    29.3247  -23.2743
            8   O5x O    28.1693  -25.3703
            9   C8x C    24.4747  -23.2614
            10  O1a O    25.6743  -25.3703
            11  C8y C    29.3311  -21.8750
            12  C8y C    24.4747  -21.8621
            13  O2a O    30.5307  -23.9710
            14  C8y C    30.5370  -21.1591
            15  O1a O    23.2559  -21.1591
            16  C1a C    31.7366  -23.2614
            17  C8x C    31.7432  -21.8621
            18  C8x C    30.5370  -19.7661
            19  C8x C    32.9555  -21.1656
            20  C8x C    31.7495  -19.0696
            21  C8y C    32.9555  -19.7724
            22  O1a O    34.1616  -19.0567
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    7  11 2
            23    9  12 2
            24   20  21 1
///
ENTRY       C05903                      Compound
NAME        Kaempferol;
            3,4',5,7-Tetrahydroxyflavone;
            4H-1-Benzopyran-4-one,
            3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol;
            C.I. 75640;
            Indigo yellow;
            Kaempherol;
            Kempferol;
            Nimbecetin;
            Pelargidenolon;
            Populnetin;
            Rhamnolutein;
            Rhamnolutin;
            Robigenin;
            Swartziol;
            Trifolitin
FORMULA     C15H10O6
MASS        286.0477
REMARK
REACTION    R03126 R05035 R06538 R06557 R06611 R06807 R06808
PATHWAY     ko00941  Flavonoid biosynthesis
            ko00944  Flavone and flavonol biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.23      1.14.13.21      1.14.13.88      2.1.1.76
            2.1.1.155       2.4.1.91        2.4.1.234
DBLINKS     CAS: 520-18-3
            PubChem: 8191
            ChEBI: 28499
            KNApSAcK: C00004565
            PDB-CCD: KMP
            3DMET: B00874
            NIKKAJI: J1.575J
ATOM        21
            1   C8y C    23.8303  -16.8521
            2   C8y C    23.7662  -15.4486
            3   C8y C    24.9717  -17.5509
            4   C8y C    22.5548  -17.5450
            5   O2x O    24.9834  -14.7497
            6   C8x C    22.5548  -14.7438
            7   C8y C    26.1771  -16.8578
            8   O5x O    24.9658  -18.9544
            9   C8x C    21.3376  -16.8521
            10  O1a O    22.5607  -18.9487
            11  C8y C    26.1830  -15.4603
            12  C8y C    21.3376  -15.4486
            13  O1a O    27.3826  -17.5626
            14  C8y C    27.4702  -14.7614
            15  O1a O    20.1263  -14.7438
            16  C8x C    28.6115  -15.4719
            17  C8x C    27.4059  -13.3637
            18  C8x C    29.8286  -14.7730
            19  C8x C    28.6231  -12.6706
            20  C8y C    29.8346  -13.3753
            21  O1a O    31.0458  -12.6822
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    7  11 2
            22    9  12 2
            23   19  20 1
///
ENTRY       C05904                      Compound
NAME        Pelargonidin;
            3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride;
            3,4',5,7-Tetrahydroxyflavylium chloride;
            Pelargonidin chloride;
            Pelargonidol chloride
FORMULA     C15H11O5
MASS        271.0606
REMARK
REACTION    R04276 R06534 R06541
PATHWAY     ko00941  Flavonoid biosynthesis
            ko00942  Anthocyanin biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.77        1.14.11.19      2.4.1.115
DBLINKS     CAS: 134-04-3
            PubChem: 8192
            ChEBI: 25863 28510
            KNApSAcK: C00007232
            3DMET: B01905
            NIKKAJI: J244.797E
ATOM        20
            1   C8y C    27.0329  -18.0170
            2   C8y C    27.0329  -16.6132
            3   C8x C    28.2437  -18.7188
            4   C8y C    25.7928  -18.7188
            5   O2x O    28.2437  -15.9406 #+
            6   C8x C    25.7928  -15.9406
            7   C8y C    29.4251  -18.0170
            8   C8x C    24.5763  -18.0170
            9   O1a O    25.7928  -20.1343
            10  C8y C    29.4251  -16.6132
            11  C8y C    24.5763  -16.6132
            12  O1a O    30.6358  -18.7188
            13  C8y C    30.6358  -15.9406
            14  O1a O    23.3596  -15.9406
            15  C8x C    31.8700  -16.6132
            16  C8x C    30.6358  -14.5252
            17  C8x C    33.0807  -15.9406
            18  C8x C    31.8700  -13.8233
            19  C8y C    33.0807  -14.5252
            20  O1a O    34.3032  -13.8233
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20    7  10 2
            21    8  11 1
            22   18  19 2
///
ENTRY       C05905                      Compound
NAME        Cyanidin;
            3,3',4',5,7-Pentahydroxyflavylium chloride;
            Chlorure de 3,3',4',5,7-pentahydroxyflavylium;
            3,3',4',5,7-Pentahydroxyflavyliumchlorid;
            2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chloride;
            3,3',4',5,7-Pentahydroxy-2-phenylbenzopyrylium chloride;
            Cyanidin chloride;
            Cyanidine;
            Cyanidol;
            Cyanidol chloride;
            IdB 1027
FORMULA     C15H11O6
MASS        287.0556
REMARK
REACTION    R05036 R06535 R06542 R07908
PATHWAY     ko00941  Flavonoid biosynthesis
            ko00942  Anthocyanin biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.77        1.14.11.19      2.4.1.115       2.4.1.-
DBLINKS     CAS: 528-58-5
            PubChem: 8193
            ChEBI: 27843
            KNApSAcK: C00006614
            3DMET: B01906
            NIKKAJI: J401.296H
ATOM        21
            1   C8y C    26.2217  -15.4932
            2   C8y C    27.4381  -14.8208
            3   O2x O    25.0406  -14.8208 #+
            4   C8y C    26.2217  -16.8966
            5   C8x C    28.6659  -15.4932
            6   C8x C    27.4381  -13.4058
            7   C8y C    23.8302  -15.4932
            8   C8x C    25.0406  -17.6040
            9   O1a O    27.4381  -17.6040
            10  C8y C    29.8763  -14.8208
            11  C8x C    28.6659  -12.7041
            12  C8y C    23.8302  -16.8966
            13  C8x C    22.5907  -14.8208
            14  C8y C    29.8763  -13.4058
            15  O1a O    31.0810  -15.5342
            16  C8y C    22.5907  -17.6040
            17  C8y C    21.3743  -15.4932
            18  O1a O    31.0984  -12.7041
            19  C8x C    21.3743  -16.8966
            20  O1a O    22.5907  -19.0133
            21  O1a O    20.1581  -14.8208
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 1
            18   16  19 2
            19   16  20 1
            20   17  21 1
            21    8  12 2
            22   11  14 2
            23   17  19 1
///
ENTRY       C05906                      Compound
NAME        Leucocyanidin;
            2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol;
            3,3',4,4',5,7-Flavanhexol;
            3,4-Cyanidiol;
            Leucoanthocyanidol;
            Leucocianidol;
            Leucocyanidol;
            Leukocyanidine;
            Procyanidol;
            Resivit;
            2,3-trans-3,4-cis-Leucocyanidin
FORMULA     C15H14O7
MASS        306.074
REMARK      Same as: D08112
REACTION    R03636 R05036 R05723 R06532 R07366
PATHWAY     ko00941  Flavonoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.219       1.14.11.19      1.17.1.3
DBLINKS     CAS: 93527-39-0
            PubChem: 8194
            ChEBI: 15758
            KNApSAcK: C00007235 C00008991
            3DMET: B01907
            NIKKAJI: J862.804A
ATOM        22
            1   C8y C    27.0382  -18.0017
            2   C8y C    27.0447  -16.6022
            3   C1y C    28.2508  -18.7111
            4   C8y C    25.8321  -18.7048
            5   O2x O    28.2637  -15.9055
            6   C8x C    25.8321  -15.8991
            7   C1y C    29.4698  -18.0146
            8   O1a O    28.3144  -20.1108
            9   C8x C    24.6195  -18.0017
            10  O1a O    25.8192  -20.1108
            11  C1y C    29.4763  -16.6086
            12  C8y C    24.6195  -16.6022
            13  O1a O    30.6760  -18.7111
            14  C8y C    30.6824  -15.8991
            15  O1a O    23.4005  -15.8991
            16  C8x C    31.8884  -16.6022
            17  C8x C    30.6824  -14.4994
            18  C8y C    33.1011  -15.9055
            19  C8x C    31.8950  -13.8092
            20  C8y C    33.1011  -14.5060
            21  O1a O    34.3071  -16.6022
            22  O1a O    34.3071  -13.7963
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Up
            13   11  14 1 #Down
            14   12  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22    7  11 1
            23    9  12 1
            24   19  20 1
///
ENTRY       C05907                      Compound
NAME        Luteoforol;
            3-Deoxyleucocyanidin
FORMULA     C15H14O6
MASS        290.079
REMARK
REACTION    R04901
PATHWAY     ko00941  Flavonoid biosynthesis
ENZYME      1.1.1.219       1.1.1.234
DBLINKS     CAS: 24897-98-1
            PubChem: 8195
            KNApSAcK: C00008977
            3DMET: B05137
            NIKKAJI: J972.193B
ATOM        21
            1   C8y C    27.0546  -16.5672
            2   C8y C    27.0482  -17.9667
            3   O2x O    28.2670  -15.8707
            4   C8x C    25.8357  -15.8644
            5   C1y C    28.2541  -18.6761
            6   C8y C    25.8357  -18.6697
            7   C1y C    29.4795  -16.5801
            8   C8y C    24.6232  -16.5672
            9   C1x C    29.4729  -17.9796
            10  O1a O    28.2476  -20.0756
            11  C8x C    24.6232  -17.9667
            12  O1a O    25.8228  -20.0756
            13  C8y C    30.6854  -15.8644
            14  O1a O    23.4044  -15.8644
            15  C8x C    31.8913  -16.5672
            16  C8x C    30.6854  -14.4712
            17  C8y C    33.1038  -15.8707
            18  C8x C    31.8979  -13.7748
            19  C8y C    33.1102  -14.4778
            20  O1a O    34.3097  -16.5672
            21  O1a O    34.3097  -13.7619
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   17  20 1
            20   19  21 1
            21    7   9 1
            22    8  11 1
            23   18  19 1
///
ENTRY       C05908                      Compound
NAME        Delphinidin;
            3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium chloride;
            Chlorure de
            3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyrylium;
            3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)benzopyryliumchlorid;
            3,3',4',5,5',7-Hexahydroxy-2-phenylbenzopyrylium chloride;
            3,3',4',5,5',7-Hexahydroxyflavylium chloride;
            Delfinidol chloride;
            Delphinidin chloride;
            Delphinidine;
            Delphinidol;
            Ephdine;
            IdB 1056
FORMULA     C15H11O7
MASS        303.0505
REMARK
REACTION    R05037 R06536 R06543
PATHWAY     ko00941  Flavonoid biosynthesis
            ko00942  Anthocyanin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.77        1.14.11.19      2.4.1.115
DBLINKS     CAS: 528-53-0
            PubChem: 8196
            ChEBI: 28436
            KNApSAcK: C00020091
            3DMET: B01908
            NIKKAJI: J402.606C
ATOM        22
            1   C8y C    26.2452  -16.1940
            2   C8y C    27.4568  -15.4916
            3   O2x O    25.0393  -15.4916 #+
            4   C8y C    26.2392  -17.5929
            5   C8x C    27.4568  -14.0925
            6   C8x C    28.6743  -16.1940
            7   C8y C    23.8218  -16.1823
            8   C8x C    25.0218  -18.2893
            9   O1a O    27.4509  -18.3011
            10  C8y C    28.6743  -13.3901
            11  C8y C    29.8800  -15.4916
            12  C8y C    23.8159  -17.5869
            13  C8x C    22.6102  -15.4856
            14  C8y C    29.8800  -14.0925
            15  O1a O    28.6743  -11.9912
            16  O1a O    31.0976  -16.1880
            17  C8y C    22.6102  -18.2836
            18  C8y C    21.3985  -16.1823
            19  O1a O    31.0976  -13.3901
            20  C8x C    21.3985  -17.5869
            21  O1a O    22.6159  -19.6825
            22  O1a O    20.1811  -15.4856
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13   10  14 2
            14   10  15 1
            15   11  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 1
            22    8  12 1
            23   11  14 1
            24   18  20 2
///
ENTRY       C05909                      Compound
NAME        Leucodelphinidin
FORMULA     C15H14O8
MASS        322.0689
REMARK
REACTION    R05037 R05038 R06533
PATHWAY     ko00941  Flavonoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.219       1.14.11.19      1.17.1.3
DBLINKS     PubChem: 8197
            KNApSAcK: C00008992 C00020637
            3DMET: B01909
            NIKKAJI: J2.768.814D
ATOM        23
            1   C8y C    27.0244  -17.2744
            2   C8y C    27.0185  -18.6806
            3   O2x O    28.2473  -16.5865
            4   C8x C    25.8146  -16.5806
            5   C1y C    28.2356  -19.3930
            6   C8y C    25.8146  -19.3871
            7   C1y C    29.4571  -17.2860
            8   C8y C    24.5917  -17.2744
            9   C1y C    29.4512  -18.6923
            10  O1a O    28.2239  -20.7873
            11  C8x C    24.5917  -18.6806
            12  O1a O    25.7970  -20.7873
            13  C8y C    30.6624  -16.5806
            14  O1a O    23.3819  -16.5806
            15  O1a O    30.6566  -19.3930
            16  C8x C    31.8722  -17.2744
            17  C8x C    30.6683  -15.1805
            18  C8y C    33.0893  -16.5865
            19  C8y C    31.8781  -14.4796
            20  C8y C    33.0893  -15.1863
            21  O1a O    34.2875  -17.2744
            22  O1a O    31.8664  -13.0735
            23  O1a O    34.2875  -14.4679
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 2
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   13  16 2
            16   13  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23    7   9 1
            24    8  11 1
            25   19  20 1
///
ENTRY       C05911                      Compound
NAME        Pentahydroxyflavanone;
            Dihydrotricetin
FORMULA     C15H12O7
MASS        304.0583
REMARK
REACTION    R02443 R04902 R05039 R06551
PATHWAY     ko00941  Flavonoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.9       1.14.11.22      1.14.13.88
DBLINKS     PubChem: 8199
            ChEBI: 48026
            KNApSAcK: C00008342
            3DMET: B01910
ATOM        22
            1   C8y C    23.7984  -17.5928
            2   C8y C    23.7984  -16.2197
            3   C5x C    25.0197  -18.2940
            4   C8y C    22.5947  -18.3057
            5   O2x O    25.0080  -15.5184
            6   C8x C    22.5830  -15.5301
            7   C1x C    26.2352  -17.5811
            8   O5x O    25.0256  -19.7022
            9   C8x C    21.3617  -17.6513
            10  O1a O    22.5947  -19.7139
            11  C1y C    26.2352  -16.1786
            12  C8y C    21.3443  -16.2313
            13  C8y C    27.3921  -15.4891
            14  O1a O    20.1347  -15.5476
            15  C8x C    27.3921  -14.1043
            16  C8x C    28.6194  -16.1612
            17  C8y C    28.6368  -13.3797
            18  C8y C    29.8347  -15.4657
            19  C8y C    29.8524  -14.0809
            20  O1a O    28.5960  -11.9715
            21  O1a O    31.0386  -16.1729
            22  O1a O    31.0677  -13.3680
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12   11  13 1 #Down
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22    7  11 1
            23    9  12 1
            24   18  19 1
///
ENTRY       C05912                      Compound
NAME        (3Z)-Phycoerythrobilin
FORMULA     C33H38N4O6
MASS        586.2791
REACTION    R04978 R05819
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.3.7.3
DBLINKS     PubChem: 8200
            ChEBI: 15618
            3DMET: B01911
            NIKKAJI: J2.372.358A
ATOM        43
            1   C8y C     9.4626  -10.2290
            2   C8y C    10.1350  -10.7152
            3   C2b C     8.7488  -10.6428
            4   N4x N     9.7109   -9.4359
            5   C8y C    10.8109  -10.2221
            6   C1b C    10.1385  -11.5393
            7   C2y C     8.0350  -10.2324
            8   C8y C    10.5523   -9.4221
            9   C1a C    11.5971  -10.4738
            10  C2y C     7.3661  -10.7186
            11  N2x N     7.8316   -9.4152
            12  C2b C    10.9661   -8.7014
            13  C2y C     6.6902  -10.2255
            14  C1b C     7.3661  -11.5428
            15  C2y C     6.9523   -9.4324
            16  C2y C    10.5454   -7.9807
            17  C1a C     5.9040  -10.4773
            18  C1b C     6.6557  -11.9566
            19  C1b C     6.5350   -8.7049
            20  C2y C    10.7971   -7.1911
            21  N1x N     9.7109   -7.9807
            22  C6a C     6.6557  -12.7807
            23  C1y C     6.9557   -7.9876
            24  C1y C    10.1247   -6.7117
            25  C2b C    11.5799   -6.9324
            26  C5x C     9.4661   -7.1911
            27  O6a O     5.9419  -13.1945
            28  O6a O     7.3695  -13.1911
            29  C2y C     6.7040   -7.1980
            30  N1x N     7.7867   -7.9876
            31  C1a C    10.1247   -5.8842
            32  C1a C    12.1971   -7.4842
            33  O5x O     8.9902   -6.5842
            34  C2y C     7.3730   -6.7152
            35  C1a C     5.9247   -6.9359
            36  C5x C     8.0385   -7.1980
            37  C2b C     7.3764   -5.8876
            38  O5x O     8.4936   -6.5566
            39  C2a C     8.0936   -5.4807
            40  C1b C    10.8548  -11.9488
            41  C6a C    10.8583  -12.7738
            42  O6a O    11.5745  -13.1832
            43  O6a O    10.1455  -13.1893
BOND        46
            1     2   6 1
            2     3   7 2
            3     4   8 1
            4     5   9 1
            5     7  10 1
            6     7  11 1
            7     8  12 1
            8    10  13 2
            9    10  14 1
            10   11  15 2
            11   12  16 2
            12   13  17 1
            13   14  18 1
            14   15  19 1
            15   16  20 1
            16   16  21 1
            17   18  22 1
            18   19  23 1
            19   20  24 1
            20   20  25 2
            21   21  26 1
            22   22  27 1
            23   22  28 2
            24   23  29 1
            25   23  30 1
            26   24  31 1 #Down
            27   25  32 1
            28   26  33 2
            29   29  34 2
            30   29  35 1
            31   30  36 1
            32   34  37 1
            33   36  38 2
            34   37  39 2
            35    5   8 2
            36   13  15 1
            37   24  26 1
            38   34  36 1
            39    6  40 1
            40    1   2 2
            41   40  41 1
            42    1   3 1
            43   41  42 2
            44    1   4 1
            45   41  43 1
            46    2   5 1
///
ENTRY       C05913                      Compound
NAME        (3Z)-Phytochromobilin
FORMULA     C33H36N4O6
MASS        584.2635
REACTION    R03678 R05040
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
ENZYME      1.3.7.4
DBLINKS     PubChem: 8201
            ChEBI: 15619
            3DMET: B01912
            NIKKAJI: J654.602A
ATOM        43
            1   C8y C     9.3793   -7.0624
            2   C8y C    10.0517   -7.5486
            3   C2b C     8.6655   -7.4762
            4   N4x N     9.6276   -6.2693
            5   C8y C    10.7276   -7.0555
            6   C1b C    10.0552   -8.3727
            7   C2y C     7.9517   -7.0658
            8   C8y C    10.4690   -6.2555
            9   C1a C    11.5138   -7.3072
            10  C2y C     7.2828   -7.5520
            11  N2x N     7.7483   -6.2486
            12  C2b C    10.8828   -5.5348
            13  C2y C     6.6069   -7.0589
            14  C1b C     7.2828   -8.3762
            15  C2y C     6.8690   -6.2658
            16  C2y C    10.4621   -4.8141
            17  C1a C     5.8207   -7.3107
            18  C1b C     6.5724   -8.7900
            19  C2b C     6.4517   -5.5383
            20  C2y C    10.7138   -4.0245
            21  N1x N     9.6276   -4.8141
            22  C6a C     6.5724   -9.6141
            23  C2y C     6.8724   -4.8210
            24  C1y C    10.0414   -3.5451
            25  C2b C    11.4966   -3.7658
            26  C5x C     9.3828   -4.0245
            27  O6a O     5.8586  -10.0279
            28  O6a O     7.2862  -10.0245
            29  C2y C     6.6207   -4.0314
            30  N1x N     7.7034   -4.8210
            31  C1a C    10.0414   -2.7176
            32  C1a C    12.1138   -4.3176
            33  O5x O     8.9069   -3.4176
            34  C2y C     7.2897   -3.5486
            35  C1a C     5.8414   -3.7693
            36  C5x C     7.9552   -4.0314
            37  C2b C     7.2931   -2.7210
            38  O5x O     8.4103   -3.3900
            39  C2a C     8.0103   -2.3141
            40  C1b C    10.7714   -8.7821
            41  C6a C    10.7749   -9.6071
            42  O6a O    11.4911  -10.0166
            43  O6a O    10.0622  -10.0227
BOND        46
            1     2   5 1
            2     2   6 1
            3     3   7 2
            4     4   8 1
            5     5   9 1
            6     7  10 1
            7     7  11 1
            8     8  12 1
            9    10  13 2
            10   10  14 1
            11   11  15 2
            12   12  16 2
            13   13  17 1
            14   14  18 1
            15   15  19 1
            16   16  20 1
            17   16  21 1
            18   18  22 1
            19   19  23 2
            20   20  24 1
            21   20  25 2
            22   21  26 1
            23   22  27 1
            24   22  28 2
            25   23  29 1
            26   23  30 1
            27   24  31 1 #Down
            28   25  32 1
            29   26  33 2
            30   29  34 2
            31   29  35 1
            32   30  36 1
            33   34  37 1
            34   36  38 2
            35   37  39 2
            36    5   8 2
            37   13  15 1
            38   24  26 1
            39   34  36 1
            40    6  40 1
            41    1   2 2
            42   40  41 1
            43    1   3 1
            44   41  42 2
            45    1   4 1
            46   41  43 1
///
ENTRY       C05914                      Compound
NAME        Bathorhodopsin
FORMULA     C20H28R
REACTION    R02905 R05041
PATHWAY     ko00830  Retinol metabolism
DBLINKS     PubChem: 8202
ATOM        21
            1   C2y C    -1.9759   -0.1241
            2   C1z C    -2.6897    0.2897
            3   C2y C    -1.9724   -0.9552
            4   C2b C    -1.2655    0.2897
            5   C1x C    -3.4103   -0.1241
            6   C1a C    -1.9759    0.7103
            7   C1a C    -3.4138    0.7034
            8   C1x C    -2.6897   -1.3690
            9   C1a C    -1.2586   -1.3690
            10  C2b C    -0.5483   -0.1207
            11  C1x C    -3.4103   -0.9552
            12  C2c C     0.1690    0.2931
            13  C2b C     0.8862   -0.1172
            14  C1a C     0.1690    1.1241
            15  C2b C     1.6035    0.3000
            16  C2b C     2.3207   -0.1103
            17  C2c C     3.0345    0.3034
            18  C2b C     3.7483   -0.1069
            19  C1a C     3.0345    1.1345
            20  C2b C     4.4655    0.3103
            21  R   R     5.1828   -0.1034
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21    8  11 1
///
ENTRY       C05915                      Compound
NAME        Lumirhodopsin
FORMULA     C20H28R
REACTION    R05041 R06194
PATHWAY     ko00830  Retinol metabolism
DBLINKS     PubChem: 8203
ATOM        21
            1   C2y C    -1.9759   -0.1241
            2   C1z C    -2.6897    0.2897
            3   C2y C    -1.9724   -0.9552
            4   C2b C    -1.2655    0.2897
            5   C1x C    -3.4103   -0.1241
            6   C1a C    -1.9759    0.7103
            7   C1a C    -3.4138    0.7034
            8   C1x C    -2.6897   -1.3690
            9   C1a C    -1.2586   -1.3690
            10  C2b C    -0.5483   -0.1207
            11  C1x C    -3.4103   -0.9552
            12  C2c C     0.1690    0.2931
            13  C2b C     0.8862   -0.1172
            14  C1a C     0.1690    1.1241
            15  C2b C     1.6035    0.3000
            16  C2b C     2.3207   -0.1103
            17  C2c C     3.0345    0.3034
            18  C2b C     3.7483   -0.1069
            19  C1a C     3.0345    1.1345
            20  C2b C     4.4655    0.3103
            21  R   R     5.1828   -0.1034
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21    8  11 1
///
ENTRY       C05916                      Compound
NAME        Metarhodopsin
FORMULA     C20H28R
REACTION    R02127 R06194
PATHWAY     ko00830  Retinol metabolism
DBLINKS     PubChem: 8204
ATOM        21
            1   C2y C    -1.9759   -0.1276
            2   C1z C    -2.6897    0.2862
            3   C2y C    -1.9724   -0.9552
            4   C2b C    -1.2655    0.2862
            5   C1x C    -3.4103   -0.1276
            6   C1a C    -3.4138    0.7034
            7   C1a C    -1.9759    0.7069
            8   C1x C    -2.6897   -1.3724
            9   C1a C    -1.2586   -1.3690
            10  C2b C    -0.5483   -0.1241
            11  C1x C    -3.4103   -0.9552
            12  C2c C     0.1690    0.2931
            13  C2b C     0.8862   -0.1172
            14  C1a C     0.1690    1.1241
            15  C2b C     1.6035    0.2966
            16  C2b C     2.3207   -0.1138
            17  C2c C     3.0345    0.3034
            18  C2b C     3.7483   -0.1103
            19  C1a C     3.0345    1.1310
            20  C2b C     4.4655    0.3069
            21  R   R     5.1828   -0.0655
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21    8  11 1
///
ENTRY       C05917                      Compound
NAME        Iodopsin
FORMULA     C20H28R
REACTION    R02128 R03836
PATHWAY     ko00830  Retinol metabolism
DBLINKS     PubChem: 8205
ATOM        21
            1   C2y C    -1.7000    0.3586
            2   C1z C    -2.4207    0.7759
            3   C2y C    -1.7000   -0.4690
            4   C2b C    -0.9862    0.7724
            5   C1x C    -3.1379    0.3586
            6   C1a C    -3.1414    1.1931
            7   C1a C    -1.7069    1.1966
            8   C1x C    -2.4207   -0.8828
            9   C1a C    -0.9897   -0.8828
            10  C2b C    -0.2690    0.3552
            11  C1x C    -3.1379   -0.4690
            12  C2c C     0.4483    0.7690
            13  C2b C     1.1621    0.3517
            14  C1a C     0.4414    1.5966
            15  C2b C     1.8793    0.7655
            16  C2b C     2.5966    0.3483
            17  C2c C     2.5931   -0.4828
            18  C2b C     3.3034   -0.9000
            19  C1a C     1.8724   -0.8897
            20  C2b C     3.3000   -1.7276
            21  R   R     4.0138   -2.1414
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21    8  11 1
///
ENTRY       C05918                      Compound
NAME        all-trans-Dehydroretinal;
            Dehydroretinaldehyde;
            Dehydroretinaldehyd;
            (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
            2,4,6,8-nonatetraenal;
            alpha-Retinene;
            3,4-Didehydroretinal;
            3-Dehydroretinal;
            all-trans-3-Dehydroretinal;
            3-Dehydroretinaldehyde;
            all-trans-3,4-Dehydroretinal;
            Dehydroretinal;
            Retinene 2;
            trans-3-Dehydroretinal;
            Vitamin A2 aldehyde
FORMULA     C20H26O
MASS        282.1984
REMARK
REACTION    R02129 R05043 R05044
DBLINKS     CAS: 472-87-7
            PubChem: 8206
            LIPIDMAPS: LMPR01090006
            LipidBank: VVA0013
            3DMET: B00875
            NIKKAJI: J12.671C
ATOM        21
            1   C2y C    -1.7793   -0.1241
            2   C1z C    -2.4310    0.2517
            3   C2y C    -1.7793   -0.8759
            4   C2b C    -1.1379    0.2552
            5   C1x C    -3.0793   -0.1241
            6   C1a C    -3.0828    0.6241
            7   C1a C    -1.7897    0.6310
            8   C2x C    -2.4310   -1.2483
            9   C1a C    -1.1379   -1.2483
            10  C2b C    -0.4897   -0.1103
            11  C2x C    -3.0793   -0.8759
            12  C2c C     0.1517    0.2690
            13  C2b C     0.8034   -0.1000
            14  C1a C     0.1483    1.0172
            15  C2b C     1.4448    0.2793
            16  C2b C     2.0966   -0.0862
            17  C2c C     2.7414    0.2931
            18  C2b C     3.3862   -0.0828
            19  C1a C     2.7379    1.0414
            20  C4a C     4.0310    0.2966
            21  O4a O     4.6793   -0.0793
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21    8  11 2
///
ENTRY       C05919                      Compound
NAME        11-cis-Dehydroretinal
FORMULA     C20H26O
MASS        282.1984
REMARK
REACTION    R05043 R05045
DBLINKS     PubChem: 8207
            LIPIDMAPS: LMPR01090007
            LipidBank: VVA0015
            3DMET: B00876
            NIKKAJI: J2.240.493H
ATOM        21
            1   C2y C    -1.4724    0.3034
            2   C1z C    -2.1207    0.6793
            3   C2y C    -1.4724   -0.4448
            4   C2b C    -0.8276    0.6828
            5   C1x C    -2.7724    0.3034
            6   C1a C    -2.7759    1.0552
            7   C1a C    -1.4793    1.0586
            8   C2x C    -2.1207   -0.8207
            9   C1a C    -0.8276   -0.8207
            10  C2b C    -0.1793    0.3172
            11  C2x C    -2.7724   -0.4448
            12  C2c C     0.4621    0.6966
            13  C2b C     1.1138    0.3310
            14  C1a C     0.4586    1.4483
            15  C2b C     1.7552    0.7103
            16  C2b C     2.4035    0.3414
            17  C2c C     2.4000   -0.4069
            18  C2b C     3.0448   -0.7828
            19  C1a C     1.7483   -0.7793
            20  C4a C     3.0414   -1.5310
            21  O4a O     2.3931   -1.9035
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21    8  11 2
///
ENTRY       C05920                      Compound
NAME        Porphyropsin
FORMULA     C20H26R
REACTION    R05044 R05045
DBLINKS     PubChem: 8208
ATOM        21
            1   C2y C    -1.7000    0.3586
            2   C1z C    -2.4207    0.7724
            3   C2y C    -1.7000   -0.4690
            4   C2b C    -0.9862    0.7690
            5   C1x C    -3.1379    0.3586
            6   C1a C    -3.1414    1.1897
            7   C1a C    -1.7069    1.1931
            8   C2x C    -2.4207   -0.8862
            9   C1a C    -0.9897   -0.8862
            10  C2b C    -0.2690    0.3552
            11  C2x C    -3.1379   -0.4690
            12  C2c C     0.4448    0.7655
            13  C2b C     1.1621    0.3517
            14  C1a C     0.4414    1.5931
            15  C2b C     1.8793    0.7586
            16  C2b C     2.5966    0.3448
            17  C2c C     2.5931   -0.4862
            18  C2b C     3.3034   -0.8966
            19  C1a C     1.8724   -0.8931
            20  C2b C     3.3000   -1.7276
            21  R   R     4.0138   -2.0966
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21    8  11 2
///
ENTRY       C05921                      Compound
NAME        Biotinyl-5'-AMP
FORMULA     C20H28N7O9PS
MASS        573.1407
REACTION    R01074 R03762 R05145
PATHWAY     ko00780  Biotin metabolism
            ko01100  Metabolic pathways
ENZYME      6.2.1.11        6.3.4.9         6.3.4.10        6.3.4.11
            6.3.4.15
DBLINKS     PubChem: 8209
            ChEBI: 3110
            3DMET: B05138
            NIKKAJI: J734.022B
ATOM        38
            1   N4y N     4.1207    0.4966
            2   C8y C     3.4069    0.7310
            3   C1y C     3.6414   -0.7448
            4   C8x C     4.5621    1.1035
            5   C8y C     3.4103    1.4793
            6   N5x N     2.7621    0.3552
            7   O2x O     3.0345   -0.3034
            8   C1y C     3.4069   -1.4586
            9   N5x N     4.1241    1.7069
            10  C8y C     2.7621    1.8552
            11  C8x C     2.1138    0.7276
            12  C1y C     2.4276   -0.7448
            13  C1y C     2.6586   -1.4586
            14  O1a O     3.5966   -2.1793
            15  N5x N     2.1138    1.4793
            16  N1a N     2.7552    2.6034
            17  C1b C     1.8897   -0.2103
            18  O1a O     2.4586   -2.1793
            19  O2b O     1.1069   -0.4931
            20  P1b P     0.3586   -0.4931
            21  O7a O    -0.3931   -0.4931
            22  O1c O     0.3552    0.2586
            23  O1c O     0.3552   -1.2414
            24  C7a C    -1.0414   -0.8621
            25  C1b C    -1.6862   -0.4862
            26  O6a O    -1.0448   -1.6138
            27  C1b C    -2.3379   -0.8586
            28  C1b C    -2.9828   -0.4828
            29  C1b C    -3.6345   -0.8552
            30  C1y C    -4.2759   -0.4828
            31  C1y C    -4.2724    0.2690
            32  S2x S    -4.9276   -0.8552
            33  C1y C    -5.5724    0.2759
            34  N1x N    -4.2586    1.0345
            35  C1x C    -5.5759   -0.4759
            36  N1x N    -5.5724    1.0345
            37  C5x C    -4.9138    1.4138
            38  O5x O    -4.9207    2.1621
BOND        42
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   30  29 1 #Down
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   37  38 2
            38    5   9 1
            39   11  15 2
            40   12  13 1
            41   33  35 1
            42   36  37 1
///
ENTRY       C05922                      Compound
NAME        Formamidopyrimidine nucleoside triphosphate
FORMULA     C10H18N5O15P3
MASS        541.0012
REACTION    R00428 R05046
PATHWAY     ko00790  Folate biosynthesis
            ko01100  Metabolic pathways
ENZYME      3.5.4.16
DBLINKS     PubChem: 8210
            3DMET: B01913
            NIKKAJI: J1.129.374C
ATOM        33
            1   C8y C    41.8544  -19.0625
            2   C8y C    41.8544  -17.6760
            3   N1b N    40.6659  -19.7589
            4   N5x N    43.0619  -19.7589
            5   C8y C    43.0619  -16.9794
            6   N1b N    40.6659  -16.9731
            7   C1y C    39.7778  -21.2924
            8   C8y C    44.2632  -19.0625
            9   N4x N    44.2632  -17.6760
            10  O5x O    43.0747  -15.5929
            11  C4a C    39.4711  -17.6695
            12  O2x O    38.6532  -20.4745
            13  C1y C    39.3433  -22.6150
            14  N1a N    45.4708  -19.7526
            15  O4a O    38.2698  -16.9667
            16  C1y C    37.5287  -21.2924
            17  C1y C    37.9567  -22.6150
            18  O1a O    40.0270  -23.8098
            19  C1b C    36.8194  -20.0848
            20  O1a O    37.2476  -23.8098
            21  O2b O    35.4330  -20.0848
            22  P1b P    34.0399  -20.0783
            23  O2c O    32.6536  -20.0655
            24  O1c O    34.0336  -18.6854
            25  O1c O    34.0336  -21.4649
            26  P1b P    31.2605  -20.0592
            27  O2c O    29.8742  -20.0527
            28  O1c O    31.2542  -18.6727
            29  O1c O    31.2542  -21.4521
            30  P1b P    28.4811  -20.0464
            31  O1c O    27.0947  -20.0464
            32  O1c O    28.4748  -18.6536
            33  O1c O    28.4748  -21.4330
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1 #Up
            19   17  20 1 #Down
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 2
            33    8   9 1
            34   16  17 1
///
ENTRY       C05923                      Compound
NAME        2,5-Diaminopyrimidine nucleoside triphosphate
FORMULA     C9H18N5O14P3
MASS        513.0063
REACTION    R05046 R05048
PATHWAY     ko00790  Folate biosynthesis
            ko01100  Metabolic pathways
ENZYME      3.5.4.16
DBLINKS     PubChem: 8211
            ChEBI: 929
            3DMET: B01914
            NIKKAJI: J2.760.614H
ATOM        31
            1   C1y C     1.7345   -0.7828
            2   O2x O     1.0690   -0.3000
            3   N1b N     2.2586    0.1276
            4   C1y C     1.4828   -1.5586
            5   C1y C     0.4103   -0.7828
            6   C8y C     2.9690    0.5345
            7   C1y C     0.6621   -1.5586
            8   O1a O     1.8828   -2.2724
            9   C1b C    -0.0103   -0.0655
            10  C8y C     2.9690    1.3552
            11  N5x N     3.6724    0.1276
            12  O1a O     0.2414   -2.2724
            13  O2b O    -0.8310   -0.0655
            14  C8y C     3.6724    1.7690
            15  N1a N     2.2552    1.7690
            16  C8y C     4.3862    0.5345
            17  P1b P    -1.6517   -0.0621
            18  N4x N     4.3862    1.3552
            19  O5x O     3.6793    2.5828
            20  N1a N     5.0966    0.1310
            21  O2c O    -2.4690   -0.0586
            22  O1c O    -1.6552    0.7621
            23  O1c O    -1.6552   -0.8828
            24  P1b P    -3.2897   -0.0517
            25  O2c O    -4.1103   -0.0483
            26  O1c O    -3.2931    0.7690
            27  O1c O    -3.2931   -0.8759
            28  P1b P    -4.9310   -0.0448
            29  O1c O    -5.7517   -0.0448
            30  O1c O    -4.9345    0.7793
            31  O1c O    -4.9345   -0.8655
BOND        32
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1 #Up
            9     6  10 2
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 2
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   16  20 1
            20   17  21 1
            21   17  22 1
            22   17  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    5   7 1
            32   16  18 1
///
ENTRY       C05924                      Compound
NAME        Molybdopterin
FORMULA     C10H14N5O6PS2
MASS        395.0123
COMMENT     Ref.1. Annu. Rev. Biochem. 66, 233-267
            2. J Biol Chem 1992 May25; 267 (15): 10199-202, PMID: 1587808
REACTION    R04637
PATHWAY     ko00790  Folate biosynthesis
ENZYME      1.17.3.2 (C)
DBLINKS     PubChem: 8212
            ChEBI: 44074
            3DMET: B05139
            NIKKAJI: J1.100.870D
ATOM        24
            1   S1a S     5.2658  -11.0897
            2   S1a S     6.6711  -11.9210
            3   C2y C     5.2589  -11.8961
            4   C2y C     5.9654  -12.3211
            5   C1y C     4.5608  -12.3177
            6   C1y C     5.9585  -13.1421
            7   C1y C     4.5573  -13.1387
            8   N1x N     3.8356  -11.8927
            9   C1b C     6.6573  -13.5518
            10  N1x N     3.8287  -13.5388
            11  C8y C     3.1340  -12.3108
            12  O2b O     7.3699  -13.1559
            13  C8y C     3.1306  -13.1318
            14  C8y C     2.4241  -11.8892
            15  P1b P     8.0917  -13.5691
            16  N5x N     2.4241  -13.5353
            17  N4x N     1.7142  -12.3108
            18  O5x O     2.4172  -11.0793
            19  O1c O     8.5014  -12.8676
            20  O1c O     8.7940  -14.0011
            21  O1c O     7.5583  -14.4177
            22  C8y C     1.7142  -13.1318
            23  N1a N     1.0093  -13.5319
            24  O2x O     5.2433  -13.5477
BOND        26
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     5   8 1
            7     6   9 1
            8     7  10 1
            9     8  11 1
            10    9  12 1
            11   10  13 1
            12   11  14 1
            13   12  15 1
            14   13  16 1
            15   14  17 1
            16   14  18 2
            17   15  19 1
            18   15  20 2
            19   15  21 1
            20   16  22 2
            21   22  23 1
            22    3   4 2
            23   11  13 2
            24   17  22 1
            25    6  24 1
            26   24   7 1
///
ENTRY       C05925                      Compound
NAME        Dihydroneopterin phosphate;
            2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine
            phosphate
FORMULA     C9H14N5O7P
MASS        335.0631
REACTION    R04621 R04638
PATHWAY     ko00790  Folate biosynthesis
ENZYME      3.6.1.-
DBLINKS     PubChem: 8213
            ChEBI: 48954
            3DMET: B05140
            NIKKAJI: J2.760.636I
ATOM        22
            1   C8y C    24.7685  -15.4830
            2   C8y C    24.7685  -14.0733
            3   N2x N    23.5617  -16.1808
            4   C8y C    25.9883  -16.1808
            5   N1x N    23.5617  -13.3814
            6   N5x N    25.9883  -13.3814
            7   C2y C    22.3477  -15.4830
            8   N4x N    27.1951  -15.4830
            9   O5x O    25.9696  -17.5776
            10  C1x C    22.3477  -14.0733
            11  C8y C    27.1951  -14.0733
            12  C1c C    21.1280  -16.1751
            13  N1a N    28.4033  -13.3756
            14  C1c C    19.9153  -15.4702
            15  O1a O    21.1223  -17.5716
            16  C1b C    18.7015  -16.1635
            17  O1a O    19.9094  -14.0676
            18  O2b O    18.6957  -17.5659
            19  P1b P    17.2929  -17.5659
            20  O1c O    15.8964  -17.5600
            21  O1c O    17.2872  -16.1635
            22  O1c O    17.2872  -18.9628
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   14  16 1
            16   14  17 1 #Up
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    7  10 1
            23    8  11 1
///
ENTRY       C05926                      Compound
NAME        Neopterin;
            [S-(R*,S*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-one;
            [S-(R*,S*)]-2-amino-6-(1,2,3-trihydroxypropyl)-1H-pteridine-4-one;
            [S-(R*,S*)]-2-Amino-6-(1,2,3-trihydroxypropyl)-1H-pteridin-4-on;
            6-(D-erythro-1,2,3-Trihydroxypropyl)pterin;
            6-D-erythro-Neopterin;
            D-erythro-Neopterin;
            D-Neopterin
FORMULA     C9H11N5O4
MASS        253.0811
REACTION    R04622
PATHWAY     ko00790  Folate biosynthesis
DBLINKS     CAS: 2009-64-5
            PubChem: 8214
            PDB-CCD: NEU
            3DMET: B01915
            NIKKAJI: J108.020B
ATOM        18
            1   C8y C    20.9156  -17.5934
            2   C8y C    20.9222  -16.1912
            3   N5x N    22.1313  -18.3074
            4   N5x N    19.7000  -18.3009
            5   N5x N    22.1442  -15.4965
            6   C8y C    19.7000  -15.4900
            7   C8x C    23.3535  -17.6128
            8   C8y C    18.4778  -17.5999
            9   C8y C    23.3600  -16.2041
            10  N4x N    18.4778  -16.1912
            11  O5x O    19.6871  -14.0878
            12  N1a N    17.2685  -18.2946
            13  C1c C    24.5691  -15.5094
            14  C1c C    25.7721  -16.2106
            15  O1a O    24.5562  -14.1136
            16  C1b C    25.7656  -17.6128
            17  O1a O    26.9749  -15.5029
            18  O1a O    26.9170  -18.3009
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1 #Down
            15   14  16 1
            16   14  17 1 #Down
            17   16  18 1
            18    7   9 1
            19    8  10 1
///
ENTRY       C05927                      Compound
NAME        7,8-Dihydromethanopterin
FORMULA     C30H43N6O16P
MASS        774.2473
REACTION    R03388
PATHWAY     ko00790  Folate biosynthesis
DBLINKS     PubChem: 8215
            3DMET: B01916
            NIKKAJI: J2.760.657A
ATOM        53
            1   C8y C     2.4566   -7.4284
            2   C8y C     2.4566   -8.2669
            3   N2x N     3.1818   -7.0074
            4   C8y C     1.7315   -7.0185
            5   N1x N     3.1893   -8.6810
            6   N5x N     1.7315   -8.6845
            7   C2y C     3.9103   -7.4284
            8   N4x N     1.0285   -7.4284
            9   O5x O     1.7315   -6.1945
            10  C1y C     3.9180   -8.2669
            11  C8y C     1.0285   -8.2669
            12  C1c C     4.6210   -7.0109
            13  C1a C     4.6320   -8.6734
            14  N1a N     0.3280   -8.6699
            15  N1b N     5.3350   -7.4174
            16  C1a C     4.6355   -6.2091
            17  C8y C     6.0516   -7.0115
            18  C8x C     6.0516   -6.1841
            19  C8x C     6.7581   -7.4324
            20  C8x C     6.7581   -5.7699
            21  C8x C     7.4832   -7.0115
            22  C8y C     7.4832   -6.1841
            23  C1b C     8.2014   -5.7699
            24  C1c C     8.9113   -6.1764
            25  C1c C     9.6220   -5.7665
            26  O1a O     8.9113   -7.0004
            27  C1c C    10.3361   -6.1764
            28  O1a O     9.6220   -4.9426
            29  C1b C    11.0536   -5.7665
            30  O1a O    10.3395   -6.9970
            31  O2a O    11.7642   -6.1730
            32  C1y C    12.5440   -5.9165
            33  O2x O    13.2145   -6.3962
            34  C1y C    12.8004   -5.1367
            35  C1y C    13.8733   -5.9199
            36  C1y C    13.6279   -5.1402
            37  O1a O    12.3172   -4.4628
            38  C1b C    14.6496   -6.1764
            39  O1a O    14.1152   -4.4628
            40  O2b O    14.8259   -6.9859
            41  P1b P    15.6422   -6.9859
            42  O2b O    16.4697   -6.9859
            43  O1c O    15.6422   -6.1620
            44  O1c O    15.6422   -7.8099
            45  C1c C    17.2536   -7.2458
            46  C1b C    17.4181   -8.0553
            47  C6a C    17.8689   -6.7039
            48  C1b C    16.8029   -8.5973
            49  O6a O    18.6561   -6.9603
            50  O6a O    17.7036   -5.8909
            51  C6a C    16.9681   -9.4026
            52  O6a O    16.3487   -9.9556
            53  O6a O    17.7478   -9.6667
BOND        56
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   15  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1 #Up
            26   25  27 1
            27   25  28 1 #Down
            28   27  29 1
            29   27  30 1 #Up
            30   29  31 1
            31   32  31 1 #Down
            32   32  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1 #Down
            37   35  38 1 #Up
            38   36  39 1 #Down
            39   38  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1
            46   45  47 1 #Down
            47   46  48 1
            48   47  49 1
            49   47  50 2
            50   48  51 1
            51   51  52 1
            52   51  53 2
            53    7  10 1
            54    8  11 1
            55   21  22 2
            56   35  36 1
///
ENTRY       C05928                      Compound
NAME        10-Formyltetrahydrofolyl L-glutamate;
            10-Formyl-THF-L-glutamate
FORMULA     C25H30N8O10
MASS        602.2085
REACTION    R01654 R05197
ENZYME      6.3.2.12        6.3.2.17
DBLINKS     PubChem: 8216
            NIKKAJI: J2.760.737C
ATOM        43
            1   C8y C    -4.3759   -0.4034
            2   C8y C    -4.3724   -1.1138
            3   N1x N    -3.7621   -0.0483
            4   C8y C    -4.9862   -0.0517
            5   N1x N    -3.7552   -1.4655
            6   N5x N    -4.9862   -1.4690
            7   C1y C    -3.1483   -0.4000
            8   N4x N    -5.6000   -0.4034
            9   O5x O    -4.9931    0.6586
            10  C1x C    -3.1414   -1.1069
            11  C8y C    -5.6000   -1.1138
            12  C1b C    -2.5414   -0.0448
            13  N1a N    -6.2103   -1.4690
            14  N1c N    -1.9241   -0.4000
            15  C8y C    -1.3172   -0.0414
            16  C4a C    -1.9310   -1.1069
            17  C8x C    -1.3172    0.6655
            18  C8x C    -0.7000   -0.3931
            19  O4a O    -1.3172   -1.4621
            20  C8x C    -0.7069    1.0241
            21  C8x C    -0.0897   -0.0345
            22  C8y C    -0.0931    0.6759
            23  C5a C     0.5138    1.0241
            24  N1b N     1.1276    0.6759
            25  O5a O     0.5103    1.7345
            26  C1c C     1.7414    1.0276
            27  C1b C     2.3517    0.6793
            28  C6a C     1.7345    1.7379
            29  C1b C     2.3724   -0.0241
            30  O6a O     2.3483    2.0897
            31  O6a O     1.1207    2.0862
            32  C5a C     2.9862   -0.3655
            33  N1b N     3.5966   -0.0034
            34  O5a O     2.9931   -1.0724
            35  C1c C     4.2103   -0.3517
            36  C1b C     4.8276   -0.0034
            37  C6a C     4.2069   -1.0621
            38  C1b C     4.8379    0.7000
            39  O6a O     4.8172   -1.4172
            40  O6a O     3.5931   -1.4138
            41  C6a C     5.4586    1.0379
            42  O6a O     6.0655    0.6759
            43  O6a O     5.4655    1.7483
BOND        45
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   20  22 2
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 2
            34   33  35 1
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 2
            40   38  41 1
            41   41  42 1
            42   41  43 2
            43    7  10 1
            44    8  11 1
            45   21  22 1
///
ENTRY       C05929                      Compound
NAME        10-Formyltetrahydrofolylpolyglutamate;
            10-Formyl-THF-polyglutamate
FORMULA     C25H30N8O10(C5H7NO3)n
REACTION    R05197
ENZYME      6.3.2.17
DBLINKS     PubChem: 8217
ATOM        52
            1   C8y C    -4.7931   -0.4276
            2   C8y C    -4.7862   -0.9862
            3   N1x N    -4.3069   -0.1483
            4   C8y C    -5.2724   -0.1483
            5   N1x N    -4.3000   -1.2655
            6   N5x N    -5.2724   -1.2655
            7   C1y C    -3.8241   -0.4241
            8   N4x N    -5.7586   -0.4276
            9   O5x O    -5.2828    0.4103
            10  C1x C    -3.8241   -0.9828
            11  C8y C    -5.7586   -0.9862
            12  C1b C    -3.3448   -0.1448
            13  N1a N    -6.2379   -1.2655
            14  N1c N    -2.8621   -0.4241
            15  C8y C    -2.3759   -0.1414
            16  C4a C    -2.8621   -0.9828
            17  C8x C    -2.3793    0.4172
            18  C8x C    -1.8931   -0.4207
            19  O4a O    -2.3793   -1.2655
            20  C8x C    -1.8966    0.7000
            21  C8x C    -1.4069   -0.1345
            22  C8y C    -1.4103    0.4241
            23  C5a C    -0.9310    0.7000
            24  N1b N    -0.4483    0.4241
            25  O5a O    -0.9345    1.2621
            26  C1c C     0.0345    0.7034
            27  C1b C     0.5207    0.4276
            28  C6a C     0.0310    1.2621
            29  C1b C     0.5310   -0.1276
            30  O6a O     0.5138    1.5414
            31  O6a O    -0.4552    1.5414
            32  C5a C     1.0207   -0.3966
            33  N1b N     1.7655   -0.1103
            34  O5a O     1.0241   -0.9552
            35  C1c C     2.2517   -0.3897
            36  C1b C     2.7310   -0.1103
            37  C6a C     2.2448   -0.9483
            38  C1b C     2.7414    0.4414
            39  O6a O     2.7310   -1.2276
            40  O6a O     1.7621   -1.2207
            41  C5a C     3.2345    0.7138
            42  N1b N     4.0172    0.4345
            43  O5a O     3.2414    1.2724
            44  C1c C     4.5034    0.7103
            45  C1b C     4.9897    0.4345
            46  C6a C     4.5000    1.2690
            47  C1b C     5.0000   -0.1207
            48  O6a O     4.9793    1.5483
            49  O6a O     4.0138    1.5448
            50  C6a C     5.4897   -0.3897
            51  O6a O     6.0379   -0.0724
            52  O6a O     5.4931   -0.9517
BOND        54
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   20  22 2
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   32  34 2
            34   33  35 1
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 2
            40   38  41 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   44  45 1
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48   46  49 2
            49   47  50 1
            50   50  51 1
            51   50  52 2
            52    7  10 1
            53    8  11 1
            54   21  22 1
BRACKET     1     1.2966   -0.5517    1.2966    0.0655
            1     3.5000    0.9069    3.5000    0.2759
            1  n
  ORIGINAL  1   33  35  36  37  38  39  40  41  43
  REPEAT    1
///
ENTRY       C05930                      Compound
NAME        Poly-L-glutamate;
            Poly-gamma-L-glutamate
FORMULA     C10H16N2O7(C5H7NO3)n
REACTION    R04242
ENZYME      3.4.19.9
DBLINKS     PubChem: 8218
ATOM        28
            1   C1c C    -0.5103   -0.8483
            2   N1b N    -1.1621   -0.4759
            3   C1b C     0.1379   -0.4759
            4   C6a C    -0.5138   -1.6000
            5   C5a C    -2.1621   -0.8586
            6   C1b C     0.1552    0.2655
            7   O6a O     0.2069   -1.9966
            8   O6a O    -1.2103   -2.0448
            9   C1b C    -2.8172   -0.5000
            10  O5a O    -2.1552   -1.6103
            11  C5a C     0.8103    0.6276
            12  C1b C    -2.8310    0.2448
            13  N1b N     1.8552    0.2517
            14  O5a O     0.8172    1.3759
            15  C1c C    -3.4828    0.6138
            16  C1c C     2.5069    0.6241
            17  C6a C    -3.4862    1.3655
            18  N1a N    -4.1276    0.2379
            19  C1b C     3.1552    0.2517
            20  C6a C     2.5035    1.3724
            21  O6a O    -2.7897    1.7448
            22  O6a O    -4.1345    1.7345
            23  C1b C     3.1724   -0.4897
            24  O6a O     3.2517    1.7931
            25  O6a O     1.8517    1.7448
            26  C6a C     3.8276   -0.8517
            27  O6a O     4.4690   -0.4690
            28  O6a O     3.8345   -1.6035
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   17  22 2
            22   19  23 1
            23   20  24 1
            24   20  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 2
BRACKET     1    -1.7793   -1.0621   -1.7793   -0.2310
            1     1.1724    0.8690    1.1724    0.0379
            1  n
  ORIGINAL  1    1   2   3   4   6   7   8  11  14
  REPEAT    1
///
ENTRY       C05931                      Compound
NAME        N-Succinyl-L-glutamate;
            (2S)-2-(3-Carboxypropanoylamino)pentanedioic acid
FORMULA     C9H13NO7
MASS        247.0692
REACTION    R00411 R05049
PATHWAY     ko00330  Arginine and proline metabolism
ENZYME      1.2.1.71        3.5.1.96
DBLINKS     PubChem: 8219
            ChEBI: 48957
            3DMET: B00877
            NIKKAJI: J347.295G
ATOM        17
            1   C1c C     0.7966   -0.5966
            2   N1b N     0.8000    0.1552
            3   C1b C     0.1483   -0.9724
            4   C6a C     1.4448   -0.9655
            5   C5a C     0.8034    0.9034
            6   C1b C    -0.5000   -0.6000
            7   O6a O     2.0897   -0.5862
            8   O6a O     1.4414   -1.7172
            9   C1b C     0.1586    1.2793
            10  O5a O     1.4483    1.2828
            11  C6a C    -1.1448   -0.9759
            12  C1b C    -0.4897    0.9034
            13  O6a O    -1.7966   -0.6000
            14  O6a O    -1.1517   -1.7241
            15  C6a C    -1.1345    1.2793
            16  O6a O    -1.7793    0.9034
            17  O6a O    -1.1379    2.0276
BOND        16
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   15  17 2
///
ENTRY       C05932                      Compound
NAME        N-Succinyl-L-glutamate 5-semialdehyde;
            (2S)-2-(3-Carboxypropanoylamino)-5-oxopentanoic acid
FORMULA     C9H13NO6
MASS        231.0743
REACTION    R04217 R05049
PATHWAY     ko00330  Arginine and proline metabolism
ENZYME      1.2.1.71        2.6.1.81
DBLINKS     PubChem: 8220
            ChEBI: 27657
            3DMET: B00878
            NIKKAJI: J2.760.759D
ATOM        16
            1   C1c C     0.6828   -0.6345
            2   N1b N     0.6862    0.1172
            3   C1b C     0.0379   -1.0069
            4   C6a C     1.3345   -1.0035
            5   C5a C     0.6931    0.8655
            6   C1b C    -0.6138   -0.6379
            7   O6a O     1.9793   -0.6241
            8   O6a O     1.3276   -1.7552
            9   C1b C     0.0448    1.2414
            10  O5a O     1.3379    1.2448
            11  C4a C    -1.2586   -1.0138
            12  C1b C    -0.6000    0.8655
            13  O4a O    -1.2621   -1.7621
            14  C6a C    -1.2448    1.2414
            15  O6a O    -1.8931    0.8655
            16  O6a O    -1.2517    1.9931
BOND        15
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12   11  13 2
            13   12  14 1
            14   14  15 1
            15   14  16 2
///
ENTRY       C05933                      Compound
NAME        N-(omega)-Hydroxyarginine
FORMULA     C6H14N4O3
MASS        190.1066
REACTION    R00111 R00558
PATHWAY     ko00330  Arginine and proline metabolism
ENZYME      1.14.13.39
DBLINKS     PubChem: 8221
            ChEBI: 7101
            3DMET: B05141
            NIKKAJI: J390.553E
ATOM        13
            1   C1b C    17.3451  -14.7585
            2   C1c C    18.0628  -15.1719
            3   C1b C    16.6233  -15.1829
            4   C6a C    18.7777  -14.7551
            5   N1a N    18.0559  -15.9952
            6   C1b C    15.9083  -14.7730
            7   O6a O    19.4996  -15.1684
            8   O6a O    18.7742  -13.9318
            9   N1b N    15.1906  -15.1898
            10  C2c C    14.4723  -14.7764
            11  N1a N    13.7573  -15.1829
            12  N2b N    14.4689  -13.9497
            13  O1b O    15.1807  -13.5334
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   12  13 1
///
ENTRY       C05936                      Compound
NAME        N4-Acetylaminobutanal;
            4-Acetamidobutanal
FORMULA     C6H11NO2
MASS        129.079
REACTION    R04025 R05050 R09075
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      1.2.1.3         1.4.3.4         1.5.3.15
DBLINKS     PubChem: 8223
            ChEBI: 7386
            3DMET: B00880
            NIKKAJI: J763.548F
ATOM        9
            1   C1b C    35.3543  -26.7079
            2   N1b N    34.1454  -26.0097
            3   C1b C    36.5697  -26.0097
            4   C5a C    32.9364  -26.7079
            5   C1b C    37.7785  -26.7079
            6   C1a C    31.7276  -26.0097
            7   O5a O    33.0001  -28.1171
            8   C4a C    38.9873  -26.0097
            9   O4a O    40.2149  -26.7179
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 2
///
ENTRY       C05938                      Compound
NAME        L-4-Hydroxyglutamate semialdehyde
FORMULA     C5H9NO4
MASS        147.0532
REACTION    R04443 R05051
PATHWAY     ko00330  Arginine and proline metabolism
ENZYME      1.5.1.12        1.5.99.8
DBLINKS     PubChem: 8224
            ChEBI: 27809
            3DMET: B01917
            NIKKAJI: J2.760.771C
ATOM        10
            1   C1b C     0.1966   -0.1862
            2   C1c C    -0.4483    0.1862
            3   C1c C     0.8414    0.1862
            4   C6a C    -1.0966   -0.1862
            5   N1a N    -0.4552    0.9379
            6   C4a C     1.4862   -0.1862
            7   O1a O     0.8379    0.9379
            8   O6a O    -1.7448    0.1862
            9   O6a O    -1.1000   -0.9379
            10  O4a O     1.4828   -0.9379
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 2
            9     6  10 2
///
ENTRY       C05939                      Compound
NAME        Linatine;
            N-(gamma-L-Glutamyl)amino-D-proline
FORMULA     C10H17N3O5
MASS        259.1168
REACTION    R02895
PATHWAY     ko00330  Arginine and proline metabolism
DBLINKS     CAS: 10139-06-7
            PubChem: 8225
            ChEBI: 28004
            3DMET: B01918
            NIKKAJI: J8.984B
ATOM        18
            1   C1y C     2.0035    0.2103
            2   N1y N     1.3276   -0.2655
            3   C1x C     2.6690   -0.2862
            4   C6a C     2.0000    1.0379
            5   N1b N     0.6172    0.1483
            6   C1x C     1.5724   -1.0586
            7   C1x C     2.4000   -1.0724
            8   O6a O     2.7138    1.4448
            9   O6a O     1.2793    1.4552
            10  C5a C    -0.0931   -0.2690
            11  C1b C    -0.8069    0.1414
            12  O5a O    -0.0966   -1.1000
            13  C1b C    -1.5241   -0.2690
            14  C1c C    -2.2379    0.1414
            15  C6a C    -2.9552   -0.2690
            16  N1a N    -2.2414    0.9724
            17  O6a O    -3.6724    0.1414
            18  O6a O    -2.9586   -1.1000
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1 #Up
            16   15  17 1
            17   15  18 2
            18    6   7 1
///
ENTRY       C05941                      Compound
NAME        2-Oxo-4-hydroxy-5-aminovalerate
FORMULA     C5H9NO4
MASS        147.0532
REACTION    R04446
PATHWAY     ko00330  Arginine and proline metabolism
DBLINKS     PubChem: 8226
            3DMET: B01919
            NIKKAJI: J2.364.584J
ATOM        10
            1   C1b C     0.1966   -0.1862
            2   C5a C    -0.4517    0.1862
            3   C1c C     0.8414    0.1897
            4   C6a C    -1.1000   -0.1897
            5   O5a O    -0.4586    0.9345
            6   C1b C     1.4931   -0.1828
            7   O1a O     0.8379    0.9379
            8   O6a O    -1.7483    0.1862
            9   O6a O    -1.1035   -0.9414
            10  N1a N     1.4897   -0.9310
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 2
            9     6  10 1
///
ENTRY       C05942                      Compound
NAME        Pyrrole-2-carboxylate
FORMULA     C5H5NO2
MASS        111.032
REACTION    R04447
PATHWAY     ko00330  Arginine and proline metabolism
DBLINKS     PubChem: 8227
            ChEBI: 36751
            PDB-CCD: PYC
            3DMET: B00881
            NIKKAJI: J1.713B
ATOM        8
            1   C8y C     0.0862    0.0448
            2   C6a C     0.7276   -0.3276
            3   C8x C     0.0862    0.7966
            4   N4x N    -0.5655   -0.3276
            5   O6a O     1.3724    0.0517
            6   O6a O     0.7241   -1.0793
            7   C8x C    -1.2138    0.7966
            8   C8x C    -1.2138    0.0448
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   8 2
///
ENTRY       C05944                      Compound
NAME        Pantothenol;
            (R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;
            Dexpanthenol;
            2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;
            (+)-Panthenol;
            Bepanthen;
            Bepanthene;
            Bepantol;
            D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide;
            Cozyme;
            D(+)-Panthenol;
            D(+)-Pantothenyl alcohol;
            D-P-A Injection;
            D-Panthenol;
            d-Pantothenol;
            d-Pantothenyl alcohol;
            Ilopan;
            Motilyn;
            Panadon;
            Panthenol;
            Panthoderm;
            Pantol;
            Pantothenyl alcohol;
            N-Pantoyl-propanolamine;
            Provitamin B;
            Synapan;
            Thenalton;
            Zentinic
FORMULA     C9H19NO4
MASS        205.1314
REMARK      Same as: D00193
REACTION    R03927
PATHWAY     ko00770  Pantothenate and CoA biosynthesis
DBLINKS     CAS: 81-13-0
            PubChem: 8228
            ChEBI: 27373
            3DMET: B00882
            NIKKAJI: J4.605A
ATOM        14
            1   O1a O    22.7960  -15.3620
            2   C1b C    23.9950  -14.6697
            3   C1d C    25.1940  -15.3620
            4   C1c C    26.3929  -14.6697
            5   C5a C    27.5919  -15.3620
            6   N1b N    28.7909  -14.6697
            7   C1b C    29.9899  -15.3620
            8   C1b C    31.1888  -14.6697
            9   C1b C    32.3878  -15.3620
            10  O1a O    33.5868  -14.6697
            11  C1a C    24.2150  -16.4793
            12  C1a C    26.1729  -16.4793
            13  O1a O    26.3929  -13.2853
            14  O5a O    27.5919  -16.7463
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    3  11 1
            11    3  12 1
            12    4  13 1 #Up
            13    5  14 2
///
ENTRY       C05945                      Compound
NAME        L-Arginine phosphate;
            N5-[Imino(phosphonoamino)methyl]L-ornithine;
            omega-N-Phosphoarginine;
            Arginine phosphate;
            L-Arginine-NG-phosphoric acid;
            Phosphoarginine A;
            N-Phospho-L-arginine;
            N(omega)-Phospho-L-arginine;
            Phosphoarginine
FORMULA     C6H15N4O5P
MASS        254.078
REACTION    R00554
PATHWAY     ko00330  Arginine and proline metabolism
ENZYME      2.7.3.3
DBLINKS     CAS: 1189-11-3
            PubChem: 8229
            ChEBI: 18412
            3DMET: B01920
            NIKKAJI: J20.415C
ATOM        16
            1   C2c C    31.0863  -16.6237
            2   N1b N    29.8836  -17.3126
            3   N1b N    32.3007  -17.3242
            4   N2a N    31.0805  -15.2167
            5   C1b C    28.6691  -16.6179
            6   P1b P    33.6960  -17.3242
            7   C1b C    27.4606  -17.3066
            8   O1c O    35.1030  -17.3242
            9   O1c O    33.6669  -18.7256
            10  O1c O    33.6669  -15.7773
            11  C1b C    26.2579  -16.6120
            12  C1c C    25.0436  -17.3009
            13  C6a C    23.8351  -16.5946
            14  N1a N    25.0319  -18.7079
            15  O6a O    22.6148  -17.3009
            16  O6a O    23.8992  -15.2634
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1 #Down
            14   13  15 1
            15   13  16 2
///
ENTRY       C05946                      Compound
NAME        D-4-Hydroxy-2-oxoglutarate
FORMULA     C5H6O6
MASS        162.0164
REACTION    R00471 R05052 R05053
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      2.6.1.1         2.6.1.21        2.6.1.23        4.1.1.3
            4.1.2.14        4.1.3.16
DBLINKS     PubChem: 8230
            3DMET: B01921
            NIKKAJI: J465.641E
ATOM        11
            1   C1c C     0.6483    0.1724
            2   C6a C     1.2931   -0.2000
            3   C1b C     0.0034   -0.2034
            4   O1a O     0.6448    0.9207
            5   O6a O     1.9379    0.1793
            6   O6a O     1.2897   -0.9517
            7   C5a C    -0.6448    0.1655
            8   C6a C    -1.2897   -0.2069
            9   O5a O    -0.6483    0.9172
            10  O6a O    -1.9414    0.1655
            11  O6a O    -1.2931   -0.9586
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 2
///
ENTRY       C05947                      Compound
NAME        L-erythro-4-Hydroxyglutamate
FORMULA     C5H9NO5
MASS        163.0481
REACTION    R04444 R04445 R05051 R05052 R05053
PATHWAY     ko00330  Arginine and proline metabolism
            ko01100  Metabolic pathways
ENZYME      1.5.1.12        1.5.99.8        2.6.1.1         2.6.1.21
            2.6.1.23
DBLINKS     PubChem: 8231
            ChEBI: 6331
            3DMET: B01922
            NIKKAJI: J83.286C
ATOM        11
            1   C1c C    -0.6448    0.1655
            2   C6a C    -1.2897   -0.2069
            3   C1b C     0.0034   -0.2034
            4   N1a N    -0.6483    0.9172
            5   O6a O    -1.9414    0.1655
            6   O6a O    -1.2931   -0.9586
            7   C1c C     0.6483    0.1724
            8   C6a C     1.2931   -0.2000
            9   O1a O     0.6448    0.9207
            10  O6a O     1.9379    0.1793
            11  O6a O     1.2897   -0.9483
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2
///
ENTRY       C05949                      Compound
NAME        12-Keto-leukotriene B4;
            12-Keto-LTB4;
            5-Hydroxy-12-oxo-delta5,8,11,14-eicosapolyenoic acid
FORMULA     C20H30O4
MASS        334.2144
REMARK
REACTION    R03863 R03864
PATHWAY     ko00590  Arachidonic acid metabolism
DBLINKS     PubChem: 8233
            ChEBI: 27814
            LIPIDMAPS: LMFA03020024
            LipidBank: XPR3111
            3DMET: B01923
            NIKKAJI: J662.082E
ATOM        24
            1   C2b C    26.3861  -15.8082
            2   C2b C    24.9906  -15.8433
            3   C1c C    27.5890  -15.1017
            4   C2b C    23.7818  -15.1485
            5   C1b C    28.8037  -15.7908
            6   O1a O    27.5890  -13.6886
            7   C2b C    22.5731  -15.8492
            8   C1b C    30.0065  -15.0783
            9   C2b C    21.3584  -15.1601
            10  C1b C    31.2212  -15.7674
            11  C2b C    20.1496  -15.8609
            12  C6a C    32.4183  -15.0607
            13  C5a C    18.9292  -15.1601
            14  O6a O    33.6328  -15.7498
            15  O6a O    32.4183  -13.6535
            16  C1b C    17.7206  -15.8609
            17  O5a O    18.9175  -13.7527
            18  C2b C    17.7206  -17.2681
            19  C2b C    18.9292  -17.9746
            20  C1b C    20.1496  -17.2681
            21  C1b C    21.3584  -17.9746
            22  C1b C    22.5731  -17.2739
            23  C1b C    23.7818  -17.9805
            24  C1a C    24.9906  -17.2855
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 2
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
///
ENTRY       C05950                      Compound
NAME        20-COOH-Leukotriene B4;
            20-COOH-LTB4;
            20-Carboxy-leukotriene B4;
            5,12-Dihydroxy-delta5,8,11,14-eicosapolyendioic acid
FORMULA     C20H30O6
MASS        366.2042
REMARK
REACTION    R04616
PATHWAY     ko00590  Arachidonic acid metabolism
DBLINKS     PubChem: 8234
            ChEBI: 27562
            LIPIDMAPS: LMFA03020016
            LipidBank: XPR3118
            3DMET: B01924
            NIKKAJI: J2.760.808F
ATOM        26
            1   C1c C    26.3904  -22.1103
            2   C1b C    27.5744  -22.7912
            3   C2b C    25.2143  -22.8767
            4   O1a O    26.3828  -20.7329
            5   C1b C    28.7429  -22.0948
            6   C2b C    23.8369  -22.8762
            7   C1b C    29.9348  -22.7681
            8   C2b C    22.6684  -22.1565
            9   C6a C    31.1185  -22.0715
            10  C2b C    21.4768  -22.8453
            11  O6a O    32.2949  -22.7526
            12  O6a O    31.1809  -20.7019
            13  C2b C    20.3006  -22.1644
            14  C2b C    19.1166  -22.8607
            15  C1c C    17.9248  -22.1644
            16  C1b C    16.7408  -22.8607
            17  O1a O    17.9093  -20.7870
            18  C2b C    16.7408  -25.0277
            19  C2b C    17.9248  -25.7085
            20  C1b C    19.1166  -25.0277
            21  C1b C    20.3006  -25.7085
            22  C1b C    21.4768  -25.0353
            23  C1b C    22.6684  -25.7164
            24  C6a C    23.8524  -25.0429
            25  O6a O    25.0285  -25.7240
            26  O6a O    23.8447  -23.6965
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 1
            16   15  17 1 #Up
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 2
///
ENTRY       C05951                      Compound
NAME        Leukotriene D4;
            LTD4
FORMULA     C25H40N2O6S
MASS        496.2607
REMARK
REACTION    R03867 R05055
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
            ko04664  Fc epsilon RI signaling pathway
            ko05310  Asthma
ENZYME      2.3.2.2         2.3.2.-
DBLINKS     CAS: 73836-78-9
            PubChem: 8235
            LIPIDMAPS: LMFA03020006
            LipidBank: XPR3301
            3DMET: B01925
            NIKKAJI: J591.181H
ATOM        34
            1   C1c C    25.8085  -13.7535
            2   S2a S    26.4302  -15.4057
            3   C1c C    26.9369  -13.0973
            4   C2b C    24.6572  -13.0973
            5   C1b C    27.7428  -15.4000
            6   C1b C    28.0825  -13.7535
            7   O1a O    26.9426  -11.7788
            8   C2b C    23.5288  -13.7477
            9   C1c C    28.3934  -16.5456
            10  C1b C    29.2282  -13.1029
            11  C2b C    22.3832  -13.0914
            12  C5a C    29.7060  -16.5399
            13  N1a N    27.7486  -17.6912
            14  C1b C    30.3623  -13.7592
            15  C2b C    21.2376  -13.7477
            16  N1b N    30.3738  -17.6856
            17  O5a O    30.3738  -15.4000
            18  C6a C    31.5022  -13.1029
            19  C2b C    20.0976  -13.0914
            20  C1b C    31.6863  -17.6856
            21  O6a O    32.6478  -13.7592
            22  O6a O    31.5022  -11.7501
            23  C2b C    18.7851  -13.0973
            24  C6a C    32.3426  -18.8312
            25  C1b C    17.6625  -15.3022
            26  O6a O    33.6552  -18.8253
            27  O6a O    31.6922  -19.9594
            28  C2b C    18.7103  -17.5588
            29  C2b C    20.0228  -17.5532
            30  C1b C    21.1569  -16.8854
            31  C1b C    22.3084  -17.5358
            32  C1b C    23.4366  -16.8680
            33  C1b C    24.5938  -17.5243
            34  C1a C    25.5322  -16.6665
BOND        33
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 2
            23   20  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 2
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
///
ENTRY       C05952                      Compound
NAME        Leukotriene E4;
            LTE4;
            (7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyeicosa-7,9,11,14-
            tetraenoate;
            (7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyicosa-7,9,11,14-
            tetraenoate
FORMULA     C23H37NO5S
MASS        439.2392
REMARK
REACTION    R04256 R05055 R05207
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
            ko04080  Neuroactive ligand-receptor interaction
            ko04664  Fc epsilon RI signaling pathway
ENZYME      1.14.13.34      2.3.2.-
DBLINKS     CAS: 75715-89-8
            PubChem: 8236
            ChEBI: 15650
            LIPIDMAPS: LMFA03020002
            LipidBank: XPR3401
            3DMET: B01926
            NIKKAJI: J264.600E
ATOM        30
            1   C1c C    26.2512  -14.8484
            2   C1c C    27.3699  -14.2033
            3   S2a S    26.8677  -16.4924
            4   C2b C    25.1095  -14.1976
            5   C1b C    28.5061  -14.8542
            6   O1a O    27.3757  -12.8904
            7   C1b C    28.1692  -16.4867
            8   C2b C    23.9908  -14.8484
            9   C1b C    29.6420  -14.2033
            10  C1c C    28.8143  -17.6169
            11  C2b C    22.8548  -14.1976
            12  C1b C    30.7665  -14.8542
            13  C6a C    30.1158  -17.6169
            14  N1a N    28.1750  -18.7528
            15  C2b C    21.7189  -14.8427
            16  C6a C    31.8966  -14.2091
            17  O6a O    30.7779  -18.7472
            18  O6a O    30.7779  -16.4809
            19  C2b C    20.5886  -14.1920
            20  O6a O    33.0269  -14.8598
            21  O6a O    31.8966  -12.8619
            22  C2b C    19.2871  -14.2033
            23  C1b C    18.1740  -16.3896
            24  C2b C    19.2072  -18.6215
            25  C2b C    20.5144  -18.6159
            26  C1b C    21.6390  -17.9537
            27  C1b C    22.7805  -18.6045
            28  C1b C    23.8994  -17.9423
            29  C1b C    25.0411  -18.5873
            30  C1a C    25.9715  -17.7425
BOND        29
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   19  22 2
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
///
ENTRY       C05953                      Compound
NAME        Prostaglandin A2;
            PGA2;
            Medullin
FORMULA     C20H30O4
MASS        334.2144
REMARK
REACTION    R02583 R05056
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
DBLINKS     PubChem: 8237
            ChEBI: 27820
            LIPIDMAPS: LMFA03010035
            LipidBank: XPR1001
            3DMET: B01927
            NIKKAJI: J15.713I
ATOM        24
            1   C1y C    21.7541  -14.9952
            2   C1y C    21.7720  -16.3920
            3   C5x C    20.5199  -14.5142
            4   C1b C    23.0239  -13.8592
            5   C2x C    20.4273  -16.7571
            6   C2b C    22.9775  -17.0701
            7   C2x C    19.6563  -15.5980
            8   O5x O    20.1549  -13.1520
            9   C2b C    24.2294  -14.5547
            10  C2b C    24.1773  -16.3747
            11  C2b C    25.6147  -14.5488
            12  C1c C    25.3827  -17.0527
            13  C1b C    26.8145  -13.8476
            14  C1b C    26.5768  -16.3631
            15  O1a O    25.3770  -18.4554
            16  C1b C    28.0200  -14.5372
            17  C1b C    27.7766  -17.0470
            18  C1b C    29.2140  -13.8360
            19  C1b C    28.9821  -16.3572
            20  C6a C    30.4195  -14.5199
            21  C1b C    30.1877  -17.0411
            22  O6a O    31.6134  -13.8187
            23  O6a O    30.4252  -15.9051
            24  C1a C    31.3932  -16.3456
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24    5   7 2
///
ENTRY       C05954                      Compound
NAME        Prostaglandin B2;
            PGB2
FORMULA     C20H30O4
MASS        334.2144
REMARK
REACTION    R05057
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
DBLINKS     CAS: 13367-85-6
            PubChem: 8238
            ChEBI: 28099
            LIPIDMAPS: LMFA03010018
            LipidBank: XPR1101
            3DMET: B01928
            NIKKAJI: J16.062H
ATOM        24
            1   C2y C    21.8555  -15.0031
            2   C2y C    21.8728  -16.4037
            3   C5x C    20.5481  -14.5187
            4   C1b C    22.9528  -13.8591
            5   C1x C    20.4488  -16.7656
            6   C2b C    23.0052  -17.0808
            7   C1x C    19.6842  -15.6041
            8   O5x O    20.1803  -13.1587
            9   C2b C    24.1609  -14.5361
            10  C2b C    24.2835  -16.3572
            11  C2b C    25.5441  -14.5361
            12  C1c C    25.4099  -17.0691
            13  C1b C    26.7463  -13.8300
            14  C1b C    26.6180  -16.3746
            15  O1a O    25.4040  -18.4699
            16  C1b C    27.9545  -14.5187
            17  C1b C    27.8262  -17.0576
            18  C1b C    29.1569  -13.8183
            19  C1b C    29.0284  -16.3689
            20  C6a C    30.3591  -14.5070
            21  C1b C    30.2308  -17.0516
            22  O6a O    31.5616  -13.8007
            23  O6a O    30.3708  -15.8959
            24  C1a C    31.4331  -16.3629
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24    5   7 1
///
ENTRY       C05955                      Compound
NAME        Prostaglandin C2;
            PGC2
FORMULA     C20H30O4
MASS        334.2144
REMARK
REACTION    R05056 R05057
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
DBLINKS     PubChem: 8239
            ChEBI: 27555
            LIPIDMAPS: LMFA03010133
            LipidBank: XPR1201
            3DMET: B01929
            NIKKAJI: J10.364K
ATOM        24
            1   C1y C    21.7611  -15.0010
            2   C2y C    21.7726  -16.4052
            3   C5x C    20.5145  -14.5153
            4   C1b C    22.9955  -14.0590
            5   C2x C    20.4210  -16.7681
            6   C2b C    22.9838  -17.0783
            7   C1x C    19.6486  -15.6037
            8   O5x O    20.1459  -13.1520
            9   C2b C    24.2125  -14.7435
            10  C2b C    24.2593  -16.3526
            11  C2b C    25.5994  -14.7378
            12  C1c C    25.3946  -17.0666
            13  C1b C    26.7989  -14.0355
            14  C1b C    26.5998  -16.3761
            15  O1a O    25.3886  -18.4708
            16  C1b C    28.0159  -14.7261
            17  C1b C    27.8112  -17.0606
            18  C1b C    29.2154  -14.0179
            19  C1b C    29.0224  -16.3643
            20  C6a C    30.4267  -14.7144
            21  C1b C    30.2219  -17.0549
            22  O6a O    31.6263  -14.0062
            23  O6a O    30.4327  -16.1069
            24  C1a C    31.4331  -16.3584
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24    5   7 1
///
ENTRY       C05956                      Compound
NAME        Prostaglandin G2;
            PGG2
FORMULA     C20H32O6
MASS        368.2199
REMARK
REACTION    R00073 R01590
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
            map07034  Eicosanoids
ENZYME      1.14.99.1
DBLINKS     CAS: 51982-36-6
            PubChem: 8240
            ChEBI: 27647
            LIPIDMAPS: LMFA03010009
            LipidBank: XPR1601
            PDB-CCD: PGX
            3DMET: B01930
            NIKKAJI: J10.404C
ATOM        26
            1   C1y C    22.0797  -15.8003
            2   C1y C    22.0156  -14.4473
            3   C1y C    20.8130  -16.2206
            4   C2b C    23.2544  -16.4741
            5   C1y C    20.7958  -14.0327
            6   C1b C    23.4732  -13.2208
            7   C1x C    20.0070  -15.1324
            8   O2x O    19.4656  -16.2149
            9   C2b C    24.4233  -15.8003
            10  O2x O    19.4484  -14.0327
            11  C2b C    24.6420  -13.9002
            12  C1c C    25.5921  -16.4741
            13  C2b C    25.9779  -13.9002
            14  C1b C    26.7610  -15.8003
            15  O2a O    25.5921  -17.8271
            16  C1b C    27.1411  -13.2208
            17  C1b C    27.9356  -16.4741
            18  O1a O    26.7610  -18.4950
            19  C1b C    28.3041  -13.8887
            20  C1b C    29.1103  -15.8003
            21  C1b C    29.4614  -13.2150
            22  C1b C    30.2733  -16.4741
            23  C6a C    30.6303  -13.8714
            24  C1a C    31.4480  -15.8003
            25  O6a O    31.8165  -13.1747
            26  O6a O    30.6418  -15.2533
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     5  10 1 #Down
            10    6  11 1
            11    9  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 2
            26    5   7 1
            27    8  10 1
///
ENTRY       C05957                      Compound
NAME        Prostaglandin J2;
            PGJ2
FORMULA     C20H30O4
MASS        334.2144
REMARK
REACTION    R02801 R05058
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
DBLINKS     CAS: 60203-57-8
            PubChem: 8241
            ChEBI: 27485
            LIPIDMAPS: LMFA03010019
            LipidBank: XPR1901
            3DMET: B01931
            NIKKAJI: J39.531E
ATOM        24
            1   C1y C    21.7807  -16.1401
            2   C1y C    21.7690  -14.7418
            3   C5x C    20.4350  -16.5128
            4   C2b C    22.9867  -16.8216
            5   C2x C    20.5281  -14.2583
            6   C1b C    23.0041  -13.6115
            7   C2x C    19.6600  -15.3477
            8   O5x O    19.9339  -17.8296
            9   C2b C    24.1811  -16.1284
            10  C2b C    24.2451  -14.2233
            11  C1c C    25.3871  -16.8042
            12  C2b C    25.6317  -14.2174
            13  C1b C    26.5814  -16.1108
            14  O1a O    25.3754  -18.2082
            15  C1b C    26.8261  -13.5241
            16  C1b C    27.7931  -16.7983
            17  C1b C    28.0321  -14.2116
            18  C1b C    28.9991  -16.1051
            19  C1b C    29.2264  -13.5066
            20  C1b C    30.1935  -16.7867
            21  C6a C    30.4381  -14.2000
            22  C1a C    31.3995  -16.0992
            23  O6a O    31.6384  -13.4949
            24  O6a O    30.4498  -15.5866
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24    5   7 2
///
ENTRY       C05958                      Compound
NAME        delta-12-Prostaglandin J2;
            delta-12-PGJ2
FORMULA     C20H30O4
MASS        334.2144
REMARK
REACTION    R05058 R07067
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
DBLINKS     CAS: 87893-54-7
            PubChem: 8242
            ChEBI: 28130
            LIPIDMAPS: LMFA03010020
            LipidBank: XPR1726
            3DMET: B01932
            NIKKAJI: J351.577J
ATOM        24
            1   C2y C    20.8537  -26.0071
            2   C1y C    20.8410  -24.6064
            3   C5x C    19.4322  -26.3758
            4   C2b C    21.9958  -26.6950
            5   C2x C    19.5222  -24.1233
            6   C1b C    22.0450  -23.8857
            7   C2x C    18.6540  -25.2126
            8   O5x O    18.7032  -27.5962
            9   C1b C    23.2080  -25.9907
            10  C2b C    23.2571  -24.5900
            11  C1c C    24.4203  -26.6869
            12  C2b C    24.4695  -23.8774
            13  C1b C    25.6160  -25.9824
            14  O1a O    24.4120  -28.0874
            15  C1b C    24.4695  -22.4769
            16  C1b C    26.8365  -26.6786
            17  C1b C    25.6652  -21.7888
            18  C1b C    28.0405  -25.9744
            19  C1b C    25.6652  -20.3883
            20  C1b C    29.2529  -26.6622
            21  C6a C    26.8776  -19.6757
            22  C1a C    30.4650  -25.9660
            23  O6a O    26.8693  -18.2750
            24  O6a O    28.0897  -20.3883
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24    5   7 2
///
ENTRY       C05959                      Compound
NAME        11-epi-Prostaglandin F2alpha;
            11-epi-Prostaglandin F2a;
            11-epi-PGF2alpha;
            11-epi-PGF2a
FORMULA     C20H34O5
MASS        354.2406
REMARK
REACTION    R02799
PATHWAY     ko00590  Arachidonic acid metabolism
ENZYME      1.1.1.188
DBLINKS     PubChem: 8243
            ChEBI: 27595
            LIPIDMAPS: LMFA03010036
            LipidBank: XPR1719
            3DMET: B01933
            NIKKAJI: J401.553
ATOM        25
            1   C1y C    20.7084  -24.6017
            2   C1y C    20.7213  -26.0003
            3   C1y C    19.4619  -24.1193
            4   C1b C    21.9807  -23.8821
            5   C1y C    19.3717  -26.3682
            6   C2b C    21.9318  -26.6872
            7   C1x C    18.5950  -25.2070
            8   O1a O    18.7420  -22.8760
            9   C2b C    23.1912  -24.5854
            10  O1a O    18.6441  -27.5868
            11  C2b C    23.1421  -25.9840
            12  C2b C    24.4015  -23.8738
            13  C1c C    24.3524  -26.6791
            14  C1b C    24.4015  -22.4754
            15  C1b C    25.5466  -25.9757
            16  O1a O    24.3444  -28.0775
            17  C1b C    25.6038  -21.7883
            18  C1b C    26.7652  -26.6708
            19  C1b C    25.6038  -20.3897
            20  C1b C    27.9755  -25.9676
            21  C6a C    26.8060  -19.6782
            22  C1b C    29.1778  -26.6545
            23  O6a O    26.7979  -18.2798
            24  O6a O    28.0246  -20.3897
            25  C1a C    30.3964  -25.9593
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Up
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C05960                      Compound
NAME        15-Keto-prostaglandin F2alpha;
            15-Keto-prostaglandin F2a;
            15-Keto-PGF2alpha;
            15-Keto-PGF2a
FORMULA     C20H32O5
MASS        352.225
REMARK
REACTION    R02683
PATHWAY     ko00590  Arachidonic acid metabolism
ENZYME      1.1.1.141       1.1.1.196
DBLINKS     PubChem: 8244
            ChEBI: 28442
            LIPIDMAPS: LMFA03010026
            LipidBank: XPR1511
            3DMET: B01934
            NIKKAJI: J366.794D
ATOM        25
            1   C1y C    20.7084  -24.6017
            2   C1y C    20.7213  -26.0003
            3   C1y C    19.4619  -24.1193
            4   C1b C    21.9807  -23.8821
            5   C1y C    19.3717  -26.3682
            6   C2b C    21.9318  -26.6872
            7   C1x C    18.5950  -25.2070
            8   O1a O    18.7420  -22.8760
            9   C2b C    23.1912  -24.5854
            10  O1a O    18.6441  -27.5868
            11  C2b C    23.1421  -25.9840
            12  C2b C    24.4015  -23.8738
            13  C5a C    24.3524  -26.6791
            14  C1b C    24.4015  -22.4754
            15  C1b C    25.5466  -25.9757
            16  O5a O    24.3444  -28.0775
            17  C1b C    25.6038  -21.7883
            18  C1b C    26.7652  -26.6708
            19  C1b C    25.6038  -20.3897
            20  C1b C    27.9755  -25.9676
            21  C6a C    26.8060  -19.6782
            22  C1b C    29.1778  -26.6545
            23  O6a O    26.7979  -18.2798
            24  O6a O    28.0246  -20.3897
            25  C1a C    30.3964  -25.9593
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C05961                      Compound
NAME        6-Keto-prostaglandin F1alpha;
            6-Keto-prostaglandin F1a;
            6-Keto-PGF1alpha;
            6-Keto-PGF1a
FORMULA     C20H34O6
MASS        370.2355
REMARK
REACTION    R03521 R05059
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
DBLINKS     CAS: 58962-34-8
            PubChem: 8245
            ChEBI: 28158
            LIPIDMAPS: LMFA03010001
            LipidBank: XPR1811
            3DMET: B01935
            NIKKAJI: J240.195I
ATOM        26
            1   C1y C    20.7330  -23.5720
            2   C1y C    20.7461  -24.9632
            3   C1y C    19.5014  -23.0921
            4   C1b C    22.0069  -22.8562
            5   C1y C    19.4037  -25.3294
            6   C2b C    21.9583  -25.6547
            7   C1x C    18.6391  -24.1741
            8   O1a O    18.7773  -21.8554
            9   C5a C    21.9989  -21.4406
            10  O1a O    18.6797  -26.5413
            11  C2b C    23.1542  -24.9550
            12  C1b C    23.2111  -20.7246
            13  O5a O    20.7704  -20.7329
            14  C1c C    24.3661  -25.6384
            15  C1b C    24.4313  -21.4324
            16  C1b C    25.5540  -24.9469
            17  O1a O    24.3581  -27.0377
            18  C1b C    25.6517  -20.7246
            19  C1b C    26.7662  -25.6302
            20  C1b C    26.8719  -21.4324
            21  C1b C    27.9621  -24.9307
            22  C6a C    28.0923  -20.7246
            23  C1b C    29.1580  -25.6222
            24  O6a O    29.3125  -21.4324
            25  O6a O    28.0841  -19.3091
            26  C1a C    30.3702  -24.9224
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26    5   7 1
///
ENTRY       C05962                      Compound
NAME        6-Keto-prostaglandin E1;
            6-Keto-PGE1
FORMULA     C20H32O6
MASS        368.2199
REMARK
REACTION    R05059
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
DBLINKS     CAS: 67786-53-2
            PubChem: 8246
            ChEBI: 28269
            LIPIDMAPS: LMFA03010012
            LipidBank: XPR1430
            3DMET: B01936
            NIKKAJI: J428.385F
ATOM        26
            1   C1y C    20.7330  -23.5720
            2   C1y C    20.7461  -24.9632
            3   C5x C    19.5014  -23.0921
            4   C1b C    22.0069  -22.8562
            5   C1y C    19.4037  -25.3294
            6   C2b C    21.9583  -25.6547
            7   C1x C    18.6391  -24.1741
            8   O5x O    18.7773  -21.8554
            9   C5a C    21.9989  -21.4406
            10  O1a O    18.6797  -26.5413
            11  C2b C    23.1542  -24.9550
            12  C1b C    23.2111  -20.7246
            13  O5a O    20.7704  -20.7329
            14  C1c C    24.3661  -25.6384
            15  C1b C    24.4313  -21.4324
            16  C1b C    25.5540  -24.9469
            17  O1a O    24.3581  -27.0377
            18  C1b C    25.6517  -20.7246
            19  C1b C    26.7662  -25.6302
            20  C1b C    26.8719  -21.4324
            21  C1b C    27.9621  -24.9307
            22  C6a C    28.0923  -20.7246
            23  C1b C    29.1580  -25.6222
            24  O6a O    29.3125  -21.4324
            25  O6a O    28.0841  -19.3091
            26  C1a C    30.3702  -24.9224
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26    5   7 1
///
ENTRY       C05963                      Compound
NAME        Thromboxane B2;
            TXB2
FORMULA     C20H34O6
MASS        370.2355
REMARK
REACTION    R03878 R05060
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
DBLINKS     CAS: 54397-85-2
            PubChem: 8247
            ChEBI: 28728
            LIPIDMAPS: LMFA03030002
            LipidBank: XPR2101
            3DMET: B01937
            NIKKAJI: J37.201C
ATOM        26
            1   C1y C    22.6072  -17.2432
            2   C1y C    22.5955  -18.6416
            3   C1y C    21.3952  -16.5323
            4   C1b C    23.8192  -16.5381
            5   O2x O    21.3719  -19.3409
            6   C2b C    23.8018  -19.3409
            7   C1x C    20.1714  -17.2140
            8   O1a O    21.3836  -15.1104
            9   C2b C    25.0313  -17.2432
            10  C1y C    20.1657  -18.6183
            11  C2b C    25.0138  -18.6416
            12  C2b C    26.2492  -16.5440
            13  O1a O    18.9478  -19.3176
            14  C1c C    26.2143  -19.3468
            15  C1b C    26.2376  -15.1395
            16  C1b C    27.4262  -18.6475
            17  O1a O    26.2083  -20.7454
            18  C1b C    27.4496  -14.4402
            19  C1b C    28.6384  -19.3526
            20  C1b C    27.4496  -13.0417
            21  C1b C    29.8504  -18.6592
            22  C6a C    28.6501  -12.3426
            23  C1b C    31.0509  -19.3642
            24  O6a O    28.6441  -10.9498
            25  O6a O    29.8563  -13.0359
            26  C1a C    32.2629  -18.6825
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    9  12 2
            12   10  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26    7  10 1
///
ENTRY       C05964                      Compound
NAME        11-Dehydro-thromboxane B2
FORMULA     C20H32O6
MASS        368.2199
REMARK
REACTION    R05060
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
DBLINKS     CAS: 67910-12-7
            PubChem: 8248
            ChEBI: 28667
            LIPIDMAPS: LMFA03030004
            LipidBank: XPR2121
            3DMET: B01938
            NIKKAJI: J265.059B
ATOM        26
            1   C1y C    22.6072  -17.2432
            2   C1y C    22.5955  -18.6416
            3   C1y C    21.3952  -16.5323
            4   C1b C    23.8192  -16.5381
            5   O7x O    21.3719  -19.3409
            6   C2b C    23.8018  -19.3409
            7   C1x C    20.1714  -17.2140
            8   O1a O    21.3836  -15.1104
            9   C2b C    25.0313  -17.2432
            10  C7x C    20.1657  -18.6183
            11  C2b C    25.0138  -18.6416
            12  C2b C    26.2492  -16.5440
            13  O6a O    18.9478  -19.3176
            14  C1c C    26.2143  -19.3468
            15  C1b C    26.2376  -15.1395
            16  C1b C    27.4262  -18.6475
            17  O1a O    26.2083  -20.7454
            18  C1b C    27.4496  -14.4402
            19  C1b C    28.6384  -19.3526
            20  C1b C    27.4496  -13.0417
            21  C1b C    29.8504  -18.6592
            22  C6a C    28.6501  -12.3426
            23  C1b C    31.0509  -19.3642
            24  O6a O    28.6441  -10.9498
            25  O6a O    29.8563  -13.0359
            26  C1a C    32.2629  -18.6825
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    9  12 2
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26    7  10 1
///
ENTRY       C05965                      Compound
NAME        12(S)-HPETE;
            (5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid;
            (5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoate;
            12-Hydroperoxyeicosatetraenoate;
            12-Hydroperoxyicosatetraenoate;
            12-Hydroperoxyeicosatetraenoic acid;
            12-Hydroperoxyicosatetraenoic acid
FORMULA     C20H32O4
MASS        336.2301
REMARK
REACTION    R01596 R07039 R07040
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.13.11.31      5.4.4.-
DBLINKS     PubChem: 8249
            ChEBI: 15626
            LIPIDMAPS: LMFA03060013
            LipidBank: XPR6002
            3DMET: B01939
            NIKKAJI: J341.562G
ATOM        24
            1   C2b C    22.1668  -16.1934
            2   C2b C    20.9995  -15.4929
            3   C2b C    19.5520  -15.4929
            4   C1b C    18.3379  -16.1934
            5   C2b C    17.1706  -15.4929
            6   C2b C    15.7698  -15.4929
            7   C1b C    14.5558  -16.1934
            8   C1b C    13.3417  -15.4929
            9   C1b C    12.1277  -16.1934
            10  C6a C    10.9136  -15.4929
            11  O6a O     9.6995  -16.1934
            12  O6a O    10.9136  -14.0921
            13  C2b C    23.4275  -15.4929
            14  C1c C    24.6416  -16.1934
            15  C1b C    25.8089  -15.4929
            16  C2b C    27.0230  -16.1934
            17  C2b C    28.4238  -16.1934
            18  C1b C    29.6378  -15.4929
            19  C1b C    30.8518  -16.1934
            20  C1b C    32.0659  -15.4929
            21  O2a O    24.5949  -17.5942
            22  O1a O    23.3809  -18.2946
            23  C1b C    33.2799  -16.1934
            24  C1a C    34.4939  -15.4929
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    1  13 2
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   14  21 1 #Down
            21   21  22 1
            22   20  23 1
            23   23  24 1
///
ENTRY       C05966                      Compound
NAME        15(S)-HPETE;
            (5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid;
            15-Hydroperoxyeicosatetraenoate;
            15-Hydroperoxyicosatetraenoate;
            15-Hydroperoxyeicosatetraenoic acid;
            15-Hydroperoxyicosatetraenoic acid;
            (5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoate
FORMULA     C20H32O4
MASS        336.2301
REMARK
REACTION    R01593 R07035 R07042 R07043
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
ENZYME      1.11.1.9        1.13.11.33      1.14.14.1
DBLINKS     PubChem: 8250
            ChEBI: 15628
            LIPIDMAPS: LMFA03060014
            LipidBank: XPR6003
            KNApSAcK: C00000400
            3DMET: B01940
            NIKKAJI: J461.011C
ATOM        24
            1   C1c C     3.0862    0.0379
            2   C2b C     2.3966    0.0379
            3   C1b C     3.6862   -0.3069
            4   O2a O     3.2655    0.6966
            5   C2b C     1.8035   -0.3069
            6   C1b C     4.2759    0.0379
            7   O1a O     3.9241    0.8759
            8   C2b C     1.2069    0.0379
            9   C1b C     4.8724   -0.3069
            10  C2b C     0.5207    0.0379
            11  C1b C     5.4690    0.0379
            12  C1b C    -0.0759   -0.3069
            13  C1a C     6.0621   -0.3069
            14  C2b C    -0.6690    0.0379
            15  C2b C    -1.3586    0.0379
            16  C1b C    -1.9552   -0.3069
            17  C2b C    -2.5483    0.0379
            18  C2b C    -3.2379    0.0379
            19  C1b C    -3.8241   -0.3069
            20  C1b C    -4.4276    0.0379
            21  C1b C    -5.0241   -0.3069
            22  C6a C    -5.6172    0.0379
            23  O6a O    -6.2138   -0.3069
            24  O6a O    -5.6172    0.7241
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
///
ENTRY       C05970                      Compound
NAME        Glyceroglycolipid
DBLINKS     PubChem: 8251
///
ENTRY       C05971                      Compound
NAME        L-Lysophosphatidylethanolamine
FORMULA     (C6H13NO7PR)2
DBLINKS     PubChem: 8252
ATOM        32
            1   C1c C     3.2034    0.8655
            2   C1b C     2.7897    0.1483
            3   O7a O     4.0276    0.8655
            4   C1b C     2.7897    1.5793
            5   O2b O     3.2034   -0.5655
            6   C7a C     4.4414    1.5793
            7   O1a O     3.2034    2.2931
            8   P1b P     3.1966   -1.3897
            9   O6a O     4.0276    2.2931
            10  R   R     5.2655    1.5793
            11  O2b O     2.3724   -1.3897
            12  O1c O     3.1897   -2.2138
            13  O1c O     4.0207   -1.3897
            14  C1b C     1.6586   -1.8000
            15  C1b C     0.9448   -1.3897
            16  N1a N     0.2276   -1.8000
            17  O2b O    -2.5035   -0.7448
            18  C1b C    -2.9172   -0.0310
            19  P1b P    -2.5138   -1.5690
            20  C1c C    -2.5035    0.6862
            21  O2b O    -3.3414   -1.5759
            22  O1c O    -2.5172   -2.3931
            23  O1c O    -1.6862   -1.5690
            24  C1b C    -2.9172    1.4000
            25  O1a O    -1.6793    0.6862
            26  C1b C    -4.0621   -1.9759
            27  O7a O    -2.5035    2.1138
            28  C1b C    -4.7690   -1.5483
            29  C7a C    -2.9172    2.8276
            30  N1a N    -5.4897   -1.9483
            31  O6a O    -2.5035    3.5414
            32  R   R    -3.7414    2.8276
BOND        30
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   17  18 1
            17   17  19 1
            18   18  20 1
            19   19  21 1
            20   19  22 1
            21   19  23 2
            22   20  24 1
            23   20  25 1 #Down
            24   21  26 1
            25   24  27 1
            26   26  28 1
            27   27  29 1
            28   28  30 1
            29   29  31 2
            30   29  32 1
///
ENTRY       C05973                      Compound
NAME        2-Acyl-sn-glycero-3-phosphoethanolamine;
            L-1-Lysophosphatidylethanolamine;
            O-(2-Acyl-sn-glycero-3-phospho)-ethanolamine
FORMULA     C6H13NO7PR
REMARK
REACTION    R02054 R03417 R04864
PATHWAY     ko00564  Glycerophospholipid metabolism
ENZYME      2.3.1.40        3.1.1.5         3.1.1.32
DBLINKS     PubChem: 8253
            LIPIDMAPS: LMGP0205AA00
ATOM        16
            1   C1c C    27.9417  -19.9440
            2   C1b C    27.2416  -21.1574
            3   O7a O    29.6218  -19.8740
            4   C1b C    27.2358  -18.7423
            5   O2b O    27.9417  -22.3709
            6   C7a C    30.2869  -18.6547
            7   O1a O    27.9359  -17.5230
            8   P1b P    27.9359  -23.7768
            9   O6a O    29.5751  -17.4297
            10  R   R    31.6811  -18.6490
            11  O2b O    26.5298  -23.7768
            12  O1c O    27.9300  -25.1770
            13  O1c O    29.3361  -23.7768
            14  C1b C    25.3165  -24.4712
            15  C1b C    24.1146  -23.7768
            16  N1a N    22.8955  -24.4652
BOND        15
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13   11  14 1
            14   14  15 1
            15   15  16 1
///
ENTRY       C05974                      Compound
NAME        2-Acyl-sn-glycero-3-phosphoserine
FORMULA     C7H13NO9PR
REMARK
REACTION    R04034
PATHWAY     ko00564  Glycerophospholipid metabolism
ENZYME      3.1.1.32
DBLINKS     PubChem: 8254
            ChEBI: 37646
            LIPIDMAPS: LMGP0305AA00
ATOM        19
            1   C1c C    28.5555  -20.8423
            2   C1b C    27.8624  -22.0552
            3   C1b C    27.8495  -19.6356
            4   O7a O    29.9611  -20.8423
            5   O2b O    28.5555  -23.2619
            6   O1a O    28.5491  -18.4161
            7   C7a C    30.6222  -19.6163
            8   P1b P    28.5491  -24.6673
            9   O6a O    29.9097  -18.3905
            10  R   R    32.0150  -19.6099
            11  O2b O    27.1435  -24.6673
            12  O1c O    28.5426  -26.0666
            13  O1c O    29.9548  -24.6673
            14  C1b C    25.9369  -25.3670
            15  C1c C    24.7239  -24.6673
            16  C6a C    23.5173  -25.3541
            17  N1a N    24.7176  -23.2682
            18  O6a O    22.3043  -24.6610
            19  O6a O    23.5110  -26.7532
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 2
            9     7  10 1
            10    8  11 1
            11    8  12 1
            12    8  13 2
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1 #Up
            17   16  18 1
            18   16  19 2
///
ENTRY       C05976                      Compound
NAME        Aminoacyl-phosphatidylglycerol
FORMULA     C10H15NO11PR3
REMARK
REACTION    R04684
PATHWAY     ko00564  Glycerophospholipid metabolism
DBLINKS     PubChem: 8256
ATOM        26
            1   C1b C    24.5314  -17.7686
            2   C1c C    25.1862  -16.5527
            3   O7a O    26.5892  -16.5527
            4   C1b C    24.4846  -15.3367
            5   C7a C    27.2907  -15.3367
            6   O7a O    25.1862  -14.1207
            7   O6a O    26.5892  -14.1207
            8   R   R    28.6938  -15.3367
            9   C7a C    24.4846  -12.9047
            10  O6a O    25.1862  -11.6888
            11  R   R    23.0816  -12.9047
            12  O2b O    24.9055  -19.1249
            13  P1b P    24.9055  -20.5280
            14  O2b O    26.3086  -20.5280
            15  O1c O    23.5025  -20.5280
            16  O1c O    24.9055  -21.9310
            17  C1b C    27.5246  -21.1827
            18  C1c C    28.7406  -20.5280
            19  C1b C    29.9565  -21.1827
            20  O1a O    28.7406  -19.1249
            21  O7a O    31.1726  -20.4812
            22  C7a C    32.3885  -21.1827
            23  C1c C    33.6045  -20.4812
            24  O6a O    32.3885  -22.5858
            25  N1a N    33.6045  -19.0781
            26  R   R    34.8205  -21.1827
BOND        25
            1     1   2 1
            2     2   3 1 #Up
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     5   8 1
            8     6   9 1
            9     9  10 2
            10    9  11 1
            11    1  12 1
            12   13  14 1
            13   13  12 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1 #Up
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1 #Up
            25   23  26 1
///
ENTRY       C05977                      Compound
NAME        2-Acyl-1-alkyl-sn-glycero-3-phosphate
FORMULA     C4H7O7PR2
REMARK
REACTION    R04162 R04361
PATHWAY     ko00565  Ether lipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.-         3.1.3.4
DBLINKS     PubChem: 8257
ATOM        14
            1   C1c C    -0.2621    0.3448
            2   C1b C    -0.6690   -0.3690
            3   O7a O     0.5655    0.3448
            4   C1b C    -0.6759    1.0586
            5   O2b O    -0.2621   -1.0828
            6   C7a C     0.9793    1.0655
            7   O2a O    -0.2655    1.7793
            8   P1b P    -0.2655   -1.9138
            9   O6a O     0.5586    1.7828
            10  R   R     1.8103    1.0655
            11  R   R    -0.6862    2.5000
            12  O1c O     0.5552   -1.9138
            13  O1c O    -1.0931   -1.9138
            14  O1c O    -0.2724   -2.7379
BOND        13
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 2
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13    8  14 2
///
ENTRY       C05979                      Compound
NAME        Propane-1-ol;
            Propanol;
            1-Propanol;
            Propan-1-ol;
            Propyl alcohol;
            1-Hydroxypropane;
            Ethylcarbinol;
            n-Propanol;
            n-Propyl alcohol;
            Optal;
            Osmosol extra;
            UN 1274
FORMULA     C3H8O
MASS        60.0575
REMARK
REACTION    R02377 R05061
PATHWAY     ko00561  Glycerolipid metabolism
ENZYME      1.1.1.202       2.3.1.152
DBLINKS     CAS: 71-23-8
            PubChem: 8258
            ChEBI: 28831
            PDB-CCD: POL
            3DMET: B00883
            NIKKAJI: J1.422B
ATOM        4
            1   C1b C    -0.3241    0.1862
            2   C1b C     0.3241   -0.1862
            3   C1a C    -0.9690   -0.1862
            4   O1a O     0.9690    0.1862
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1
///
ENTRY       C05980                      Compound
NAME        Cardiolipin;
            Diphosphatidylglycerol;
            1',3'-Bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol
FORMULA     C13H18O17P2R4
REMARK
REACTION    R02030 R07390 R09037 R09038
PATHWAY     ko00564  Glycerophospholipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.-         2.7.8.-         3.1.1.-
DBLINKS     PubChem: 8259
            ChEBI: 28494
            LIPIDMAPS: LMGP12010000
            NIKKAJI: J294.528B
ATOM        36
            1   P1b P    30.9955  -22.7727
            2   O2b O    32.4029  -22.7727
            3   O2b O    29.5999  -22.7784
            4   O1c O    30.9898  -21.3712
            5   O1c O    30.9898  -24.1740
            6   C1b C    33.6152  -23.4704
            7   C1b C    28.3877  -23.4761
            8   C1c C    34.8275  -22.7727
            9   C1c C    27.1754  -22.7784
            10  O7a O    36.0399  -23.4704
            11  C1b C    34.8275  -21.3712
            12  C1b C    25.9630  -23.4761
            13  O1a O    27.1754  -21.3771
            14  C7a C    37.2581  -22.7727
            15  O7a O    36.0399  -20.6735
            16  O2b O    24.7448  -22.7784
            17  O6a O    37.2581  -21.3712
            18  R   R    38.4634  -23.4704
            19  C7a C    36.0399  -19.2720
            20  P1b P    23.3433  -22.7784
            21  O6a O    34.8275  -18.5685
            22  R   R    37.2581  -18.5685
            23  O2b O    21.9479  -22.7843
            24  O1c O    23.3375  -21.3771
            25  O1c O    23.3375  -24.1799
            26  C1b C    20.7295  -23.4820
            27  C1c C    19.5172  -22.7843
            28  O7a O    18.3050  -23.4820
            29  C1b C    19.5172  -21.3828
            30  C7a C    17.0925  -22.7843
            31  O7a O    20.7295  -20.6851
            32  O6a O    17.0925  -21.3828
            33  R   R    15.8994  -23.4820
            34  C7a C    20.7295  -19.2836
            35  O6a O    19.5172  -18.5859
            36  R   R    21.9479  -18.5859
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1 #Up
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23   20  24 1
            24   20  25 2
            25   23  26 1
            26   26  27 1
            27   27  28 1 #Down
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 2
            32   30  33 1
            33   31  34 1
            34   34  35 2
            35   34  36 1
///
ENTRY       C05981                      Compound
NAME        Phosphatidylinositol-3,4,5-trisphosphate;
            1-Phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate;
            1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-
            bisphosphate)
FORMULA     C11H20O22P4R2
REMARK
REACTION    R04504 R04513 R04545
PATHWAY     ko00562  Inositol phosphate metabolism
            ko04012  ErbB signaling pathway
            ko04062  Chemokine signaling pathway
            ko04070  Phosphatidylinositol signaling system
            ko04144  Endocytosis
            ko04150  mTOR signaling pathway
            ko04370  VEGF signaling pathway
            ko04510  Focal adhesion
            ko04530  Tight junction
            ko04650  Natural killer cell mediated cytotoxicity
            ko04660  T cell receptor signaling pathway
            ko04662  B cell receptor signaling pathway
            ko04664  Fc epsilon RI signaling pathway
            ko04666  Fc gamma R-mediated phagocytosis
            ko04722  Neurotrophin signaling pathway
            ko04810  Regulation of actin cytoskeleton
            ko04910  Insulin signaling pathway
            ko04914  Progesterone-mediated oocyte maturation
            ko04960  Aldosterone-regulated sodium reabsorption
            ko05142  Chagas disease
            ko05200  Pathways in cancer
            ko05212  Pancreatic cancer
            ko05213  Endometrial cancer
            ko05214  Glioma
            ko05215  Prostate cancer
            ko05218  Melanoma
            ko05220  Chronic myeloid leukemia
            ko05221  Acute myeloid leukemia
            ko05222  Small cell lung cancer
            ko05223  Non-small cell lung cancer
ENZYME      2.7.1.153       3.1.3.67
DBLINKS     PubChem: 8260
            ChEBI: 16618
ATOM        39
            1   O1c O     9.1341   -9.1453
            2   P1b P     9.9604   -9.1419
            3   O1c O    10.7846   -9.1419
            4   O2b O     9.9604   -8.3170
            5   O1c O     9.9604   -9.9668
            6   P1b P    11.5305   -5.0077
            7   O2b O    11.5271   -5.8302
            8   O1c O    10.7072   -5.0111
            9   O1c O    11.5271   -4.1802
            10  O1c O    12.3579   -5.0077
            11  C1y C    10.6815   -6.2447
            12  C1y C    10.6815   -7.0741
            13  C1y C     9.9604   -5.8390
            14  C1y C     9.9604   -7.4944
            15  O2b O    11.3957   -7.4875
            16  C1y C     9.2538   -6.2447
            17  O1a O     9.9604   -5.0164
            18  C1y C     9.2538   -7.0741
            19  P1b P    12.2197   -7.4841
            20  O2b O     8.5346   -5.8306
            21  O1a O     8.5396   -7.4841
            22  O1c O    13.0423   -7.4841
            23  O1c O    12.2197   -6.6615
            24  O1c O    12.2197   -8.3115
            25  P1b P     7.7121   -5.8237
            26  O2b O     6.8846   -5.8237
            27  O1c O     7.7155   -4.9963
            28  O1c O     7.7086   -6.6463
            29  C1b C     6.8846   -4.9982
            30  C1c C     6.1708   -4.5877
            31  C1b C     6.1708   -3.7664
            32  O7a O     5.4605   -4.9982
            33  O7a O     6.8846   -3.3526
            34  C7a C     4.7459   -4.5835
            35  C7a C     6.8846   -2.5277
            36  O6a O     4.7459   -3.7622
            37  R   R     4.0356   -4.9940
            38  O6a O     6.1667   -2.1208
            39  R   R     7.6032   -2.1166
BOND        39
            1    11  13 1
            2    12  14 1
            3    12  15 1 #Down
            4    13  16 1
            5    13  17 1 #Down
            6    14  18 1
            7    14   4 1 #Up
            8    15  19 1
            9    16  20 1 #Up
            10   18  21 1 #Up
            11   19  22 1
            12   19  23 1
            13   19  24 2
            14   20  25 1
            15   25  26 1
            16   25  27 1
            17   25  28 2
            18   16  18 1
            19    2   4 1
            20    2   5 2
            21    1   2 1
            22    2   3 1
            23    6   7 1
            24    6   8 1
            25    6   9 1
            26    6  10 2
            27   11   7 1 #Up
            28   11  12 1
            29   26  29 1
            30   29  30 1
            31   30  31 1
            32   30  32 1 #Down
            33   31  33 1
            34   32  34 1
            35   33  35 1
            36   34  36 2
            37   34  37 1
            38   35  38 2
            39   35  39 1
///
ENTRY       C05983                      Compound
NAME        Propionyladenylate;
            Propionyl-adenosine monophosphate
FORMULA     C13H18N5O8P
MASS        403.0893
REACTION    R00926 R01354
PATHWAY     ko00640  Propanoate metabolism
ENZYME      6.2.1.1         6.2.1.17
DBLINKS     PubChem: 8261
            3DMET: B01941
            NIKKAJI: J1.735.026I
ATOM        27
            1   N4y N     1.1310   -0.0345
            2   C8y C     1.5897   -0.3586
            3   C1y C     0.5724   -0.2138
            4   C8x C     1.3448    0.5655
            5   C8y C     2.1276    0.0345
            6   N5x N     1.6448   -0.9690
            7   O2x O     0.0897    0.1517
            8   C1y C     0.3862   -0.7552
            9   N5x N     1.9690    0.5621
            10  C8y C     2.6724   -0.2000
            11  C8x C     2.2172   -1.2241
            12  C1y C    -0.3897   -0.1931
            13  C1y C    -0.2069   -0.7552
            14  O1a O     0.5690   -1.3276
            15  N5x N     2.7379   -0.8414
            16  N1a N     3.1483    0.1552
            17  C1b C    -0.9552   -0.0138
            18  O1a O    -0.4000   -1.3241
            19  O2b O    -0.9690    0.5724
            20  P1b P    -1.5759    0.5793
            21  O7a O    -2.1793    0.5862
            22  O1c O    -1.5793    1.1862
            23  O1c O    -1.5793   -0.0241
            24  C7a C    -2.7000    0.8862
            25  C1b C    -3.2207    0.5862
            26  O6a O    -2.7034    1.4897
            27  C1a C    -3.7414    0.8862
BOND        29
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 1
            27    5   9 1
            28   11  15 1
            29   12  13 1
///
ENTRY       C05984                      Compound
NAME        2-Hydroxybutanoic acid;
            2-Hydroxybutyrate;
            2-Hydroxybutyric acid
FORMULA     C4H8O3
MASS        104.0473
REMARK
REACTION    R01000
PATHWAY     ko00640  Propanoate metabolism
ENZYME      1.1.1.27
DBLINKS     PubChem: 8262
            ChEBI: 1148
            LIPIDMAPS: LMFA01050342
            LipidBank: DFA0270
            3DMET: B01942
            NIKKAJI: J57.683B
ATOM        7
            1   C1c C    -0.0724   -0.1276
            2   C6a C     0.4483    0.1724
            3   C1b C    -0.5931    0.1690
            4   O1a O    -0.0759   -0.7310
            5   O6a O     0.9690   -0.1241
            6   O6a O     0.4448    0.7759
            7   C1a C    -1.1138   -0.1310
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C05985                      Compound
NAME        2-Propyn-1-al
FORMULA     C3H2O
MASS        54.0106
REACTION    R02940 R03535 R05062
PATHWAY     ko00640  Propanoate metabolism
ENZYME      1.1.2.8         1.2.1.3         1.2.99.3
DBLINKS     PubChem: 8263
            ChEBI: 27976
            3DMET: B00884
            NIKKAJI: J38.007E
ATOM        4
            1   C3b C     0.2621    0.0000
            2   C4a C    -0.2586   -0.3000
            3   C3a C     0.7793    0.3034
            4   O4a O    -0.7793    0.0000
BOND        3
            1     1   2 1
            2     1   3 3
            3     2   4 2
///
ENTRY       C05986                      Compound
NAME        2-Propyn-1-ol;
            Prop-2-yn-1-ol;
            Prop-2-yne-1-ol;
            Prop-2-in-1-ol;
            1-Hydroxy-2-propyne;
            1-Propyn-3-ol;
            1-Propyn-3-yl alcohol;
            2-Propynol;
            2-Propynyl alcohol;
            3-Hydroxy-1-propyne;
            3-Propynol;
            Ethynylcarbinol;
            NA 1986;
            Propargyl alcohol;
            Propynyl alcohol
FORMULA     C3H4O
MASS        56.0262
REACTION    R05062
PATHWAY     ko00640  Propanoate metabolism
ENZYME      1.1.2.8
DBLINKS     CAS: 107-19-7
            PubChem: 8264
            ChEBI: 28905
            3DMET: B00885
            NIKKAJI: J13B
ATOM        4
            1   C3b C     0.2621    0.0000
            2   C1b C    -0.2586   -0.3000
            3   C3a C     0.7793    0.3034
            4   O1a O    -0.7793    0.0000
BOND        3
            1     1   2 1
            2     1   3 3
            3     2   4 1
///
ENTRY       C05989                      Compound
NAME        3-Oxopropionyl-CoA;
            Malonyl semialdehyde-CoA
FORMULA     C24H38N7O18P3S
MASS        837.1207
REACTION    R00744 R04919
PATHWAY     ko00640  Propanoate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.-
DBLINKS     PubChem: 8265
            3DMET: B05142
            NIKKAJI: J2.760.831K
ATOM        53
            1   N4y N     0.8345    3.2000
            2   C1y C     0.5621    1.4586
            3   C8y C    -0.4655    3.2000
            4   C8x C     0.8448    3.9552
            5   C1y C     0.3310    0.7586
            6   O2x O    -0.0552    1.9069
            7   C8y C    -0.4655    3.9552
            8   N5x N    -1.1172    2.8241
            9   N5x N     0.1862    4.3379
            10  C1y C    -0.4310    0.7586
            11  O1a O     0.7759    0.1552
            12  C1y C    -0.6690    1.4759
            13  C8y C    -1.1172    4.3276
            14  C8x C    -1.7690    3.2000
            15  O2b O    -0.8103    0.2310
            16  C1b C    -1.3690    1.6931
            17  N5x N    -1.7690    3.9552
            18  N1a N    -1.1241    5.0793
            19  P1b P    -1.6035    0.2310
            20  O2b O    -2.3897    1.2138
            21  O1c O    -1.5517    0.9414
            22  O1c O    -2.3379    0.2172
            23  O1c O    -1.6069   -0.5172
            24  P1b P    -3.5724    1.2000
            25  O2c O    -3.5724   -0.5448
            26  O1c O    -3.5793    1.9276
            27  O1c O    -4.3241    1.2138
            28  P1b P    -3.5655   -2.1897
            29  O2b O    -2.7379   -2.1897
            30  O1c O    -3.5793   -3.0690
            31  O1c O    -4.2621   -2.1897
            32  C1b C    -2.1517   -1.8000
            33  C1d C    -1.5069   -2.1759
            34  C1c C    -0.8552   -1.8000
            35  C1a C    -1.5207   -2.7586
            36  C1a C    -1.5207   -1.2931
            37  C5a C    -0.2138   -2.1759
            38  O1a O    -0.8552   -1.0621
            39  N1b N     0.4345   -1.8000
            40  O5a O    -0.2138   -2.9172
            41  C1b C     1.0724   -2.1759
            42  C1b C     1.7172   -1.8000
            43  C5a C     2.3759   -2.1759
            44  N1b N     3.0207   -1.8000
            45  O5a O     2.3759   -2.9172
            46  C1b C     3.6621   -2.1759
            47  C1b C     4.3069   -1.8000
            48  S2a S     4.9586   -2.1759
            49  C5a C     5.6035   -1.8000
            50  C1b C     6.2448   -2.1759
            51  O5a O     5.6035   -1.0586
            52  C4a C     6.8897   -1.8000
            53  O4a O     6.8897   -1.0586
BOND        55
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 2
            53    7   9 1
            54   10  12 1
            55   14  17 1
///
ENTRY       C05990                      Compound
NAME        Isoscoparine;
            Isoscoparin;
            C-Glucosyl-6 chrysoeriol;
            Chrysoeriol 6-C-glucoside
FORMULA     C22H22O11
MASS        462.1162
REMARK
REACTION    R03731
ENZYME      2.1.1.78
DBLINKS     CAS: 20013-23-4
            PubChem: 8266
            KNApSAcK: C00001058
            3DMET: B01943
            NIKKAJI: J338.086F
ATOM        33
            1   C8y C    15.8601  -17.0288
            2   C8y C    15.8601  -18.4282
            3   O2x O    17.1196  -16.2825
            4   C8x C    14.6474  -16.2825
            5   C8y C    17.1196  -19.1279
            6   C8y C    14.6474  -19.1279
            7   C8y C    18.3324  -16.9822
            8   C8y C    13.4346  -17.0288
            9   C8x C    18.3324  -18.4282
            10  O5x O    17.1196  -20.5273
            11  C8y C    13.4346  -18.4282
            12  O1a O    14.6474  -20.4806
            13  C8y C    19.5452  -16.2825
            14  O1a O    12.2685  -16.3292
            15  C8x C    19.5452  -14.9298
            16  C8x C    20.7580  -16.9822
            17  C8x C    20.7580  -14.2301
            18  C8y C    21.9708  -16.3292
            19  C8y C    21.9708  -14.9298
            20  O1a O    23.1836  -14.2301
            21  O2a O    23.1369  -17.0288
            22  C1y C     9.7963  -19.1279
            23  C1y C     9.7963  -20.5273
            24  C1y C    11.0090  -21.2270
            25  C1y C    12.2218  -20.5273
            26  C1y C    12.2218  -19.1279
            27  O2x O    11.0090  -18.4282
            28  O1a O    11.0090  -22.6263
            29  C1b C     8.5834  -18.4282
            30  O1a O    13.4346  -21.2270
            31  O1a O     8.5834  -21.2270
            32  O1a O     7.3706  -19.1279
            33  C1a C    24.3665  -16.3463
BOND        36
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 2
            7     5   9 1
            8     5  10 2
            9     6  11 2
            10    6  12 1
            11    7  13 1
            12    8  14 1
            13   13  15 1
            14   13  16 2
            15   15  17 2
            16   16  18 1
            17   17  19 1
            18   19  20 1
            19    7   9 2
            20    8  11 1
            21   18  19 2
            22   18  21 1
            23    1   2 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   26  11 1 #Up
            31   24  28 1 #Up
            32   22  29 1 #Up
            33   25  30 1 #Down
            34   23  31 1 #Down
            35   29  32 1
            36   21  33 1
///
ENTRY       C05993                      Compound
NAME        Acetyl adenylate;
            5'-Acetylphosphoadenosine
FORMULA     C12H16N5O8P
MASS        389.0736
REACTION    R00236 R00316 R00322
PATHWAY     ko00230  Purine metabolism
            ko00620  Pyruvate metabolism
ENZYME      3.6.1.20        6.2.1.1
DBLINKS     PubChem: 8267
            ChEBI: 37666
            3DMET: B01944
            NIKKAJI: J227.896K
ATOM        26
            1   N4y N    30.6541  -19.6175
            2   C8y C    31.7274  -20.3584
            3   C1y C    29.3708  -20.0375
            4   C8x C    31.1382  -18.2175
            5   C8y C    32.9639  -19.4483
            6   N5x N    31.8615  -21.7815
            7   O2x O    28.2275  -19.1800
            8   C1y C    28.9391  -21.2916
            9   N5x N    32.5906  -18.2234
            10  C8y C    34.2240  -20.0025
            11  C8x C    33.1915  -22.3707
            12  C1y C    27.1193  -19.9791
            13  C1y C    27.5508  -21.2916
            14  O1a O    29.5983  -22.5691
            15  N5x N    34.3872  -21.4958
            16  N1a N    35.3322  -19.1743
            17  C1b C    25.7951  -19.5476
            18  O1a O    27.0317  -22.5457
            19  O2b O    24.7568  -20.4749
            20  P1b P    23.3568  -20.4749
            21  O7a O    21.9628  -20.4749
            22  O1c O    23.3511  -21.8749
            23  O1c O    23.3511  -19.0809
            24  C7a C    21.2628  -19.2617
            25  C1a C    19.8686  -19.2617
            26  O6a O    21.9628  -18.0543
BOND        28
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26    5   9 1
            27   11  15 1
            28   12  13 1
///
ENTRY       C05994                      Compound
NAME        2-Propylmalate;
            2-Propylmalic acid;
            Malic acid, 2-propyl-
FORMULA     C7H12O5
MASS        176.0685
REACTION    R05063
PATHWAY     ko00620  Pyruvate metabolism
ENZYME      4.1.3.-
DBLINKS     PubChem: 8268
            ChEBI: 28652
            3DMET: B00886
            NIKKAJI: J2.369.079I
ATOM        12
            1   C1d C    -0.1069   -0.2621
            2   C1b C     0.5448   -0.6345
            3   C1b C    -0.4862    0.3862
            4   C6a C    -0.7517   -0.6379
            5   O1a O     0.2655    0.3862
            6   C6a C     1.1897   -0.2586
            7   C1b C    -0.4897    1.1379
            8   O6a O    -1.4034   -0.2621
            9   O6a O    -0.7552   -1.3862
            10  O6a O     1.8345   -0.6345
            11  O6a O     1.1862    0.4931
            12  C1a C    -1.0241    1.6724
BOND        11
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
///
ENTRY       C05995                      Compound
NAME        7-Hydroxy-6-methyl-8-ribityl lumazine
FORMULA     C12H16N4O7
MASS        328.1019
REACTION    R04458
PATHWAY     ko00740  Riboflavin metabolism
DBLINKS     PubChem: 8269
            ChEBI: 27581
            3DMET: B01945
            NIKKAJI: J2.760.844B
ATOM        23
            1   C8y C    -0.3448    0.7276
            2   N4y N     0.3034    0.3517
            3   C8y C    -0.3414    1.4793
            4   N5x N    -0.9897    0.3552
            5   C8y C     0.9552    0.7241
            6   C1b C     0.6759   -0.2931
            7   N5x N     0.3103    1.8517
            8   C8y C    -0.9897    1.8552
            9   C8y C    -1.6414    0.7276
            10  C8y C     0.9586    1.4724
            11  O1a O     1.5966    0.3483
            12  C1c C     0.3069   -0.9379
            13  N4x N    -1.6414    1.4793
            14  O5x O    -1.0000    2.6034
            15  O5x O    -2.2897    0.3586
            16  C1a C     1.6000    1.8552
            17  C1c C     0.6793   -1.5828
            18  O1a O    -0.4448   -0.9379
            19  C1c C     0.3103   -2.2310
            20  O1a O     1.4310   -1.5828
            21  C1b C     0.6862   -2.8759
            22  O1a O    -0.4414   -2.2241
            23  O1a O     0.3069   -3.5207
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   17  19 1
            19   17  20 1 #Down
            20   19  21 1
            21   19  22 1 #Up
            22   21  23 1
            23    7  10 1
            24    9  13 1
///
ENTRY       C05996                      Compound
NAME        Branched chain fatty acid
REACTION    R02663 R03175 R04098
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
DBLINKS     PubChem: 8270
            ChEBI: 35819
///
ENTRY       C05997                      Compound
NAME        3-Hydroxyisopentyl-CoA;
            3-Hydroxyisopentyl coenzyme A
FORMULA     C26H46N7O17P3S
MASS        853.1884
DBLINKS     PubChem: 8271
            ChEBI: 27874
            NIKKAJI: J2.760.859K
ATOM        54
            1   N4y N    42.3465  -12.0347
            2   C1y C    41.0571  -12.4418
            3   C8y C    43.4034  -12.7812
            4   C8x C    42.8217  -10.6388
            5   O2x O    39.9229  -11.5984
            6   C1y C    40.6208  -13.7023
            7   C8y C    44.6540  -11.8601
            8   N5x N    43.5392  -14.1968
            9   N5x N    44.2663  -10.6483
            10  C1y C    38.8078  -12.3935
            11  C1y C    39.2538  -13.7023
            12  O1a O    41.0377  -15.0403
            13  C8y C    45.9144  -12.4224
            14  C8x C    44.8674  -14.7980
            15  C1b C    37.5086  -11.9864
            16  O2b O    38.7983  -15.0209
            17  N5x N    46.0598  -13.9058
            18  N1a N    47.0098  -11.5984
            19  O2b O    37.4698  -10.6095
            20  P1b P    37.4020  -15.0209
            21  P1b P    36.0544  -10.5901
            22  O1c O    37.3826  -13.6247
            23  O1c O    35.9962  -15.0015
            24  O1c O    37.3826  -16.3975
            25  O2c O    34.6680  -10.5901
            26  O1c O    36.0544   -9.1942
            27  O1c O    36.0544  -12.0058
            28  P1b P    33.2622  -10.5901
            29  O2b O    31.8660  -10.5901
            30  O1c O    33.2622   -9.1843
            31  O1c O    33.2622  -12.0058
            32  C1b C    30.6542   -9.8824
            33  C1d C    29.4424  -10.5901
            34  C1c C    28.2303   -9.8824
            35  C1a C    29.0738  -11.9377
            36  C1a C    30.1307  -11.8118
            37  C5a C    27.0185  -10.5901
            38  O1a O    28.2208   -8.4862
            39  N1b N    25.8067   -9.8824
            40  O5a O    27.0185  -11.9864
            41  C1b C    24.6045  -10.5901
            42  C1b C    23.3924   -9.8824
            43  C5a C    22.1710  -10.5901
            44  N1b N    20.9688   -9.8824
            45  O5a O    22.1710  -11.9864
            46  C1b C    19.7666  -10.5901
            47  C1b C    18.5545   -9.8824
            48  S2a S    17.3331  -10.5901
            49  C1b C    16.1309   -9.9018
            50  C1b C    14.9286  -10.5901
            51  C1d C    13.7362   -9.9018
            52  C1a C    14.4051   -8.6900
            53  C1a C    13.0089   -8.6900
            54  O1a O    12.4952  -10.5901
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   51  53 1
            53   51  54 1
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C05998                      Compound
NAME        3-Hydroxyisovaleryl-CoA;
            3-Hydroxyisovaleryl coenzyme A
FORMULA     C26H44N7O18P3S
MASS        867.1676
REACTION    R04137
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
ENZYME      4.2.1.17
DBLINKS     PubChem: 8272
            ChEBI: 28291
            3DMET: B05143
            NIKKAJI: J2.760.860D
ATOM        55
            1   N4y N    24.1114  -20.4897
            2   C1y C    22.8802  -20.8188
            3   C8y C    25.1171  -21.2883
            4   C8x C    24.5807  -19.2953
            5   O2x O    21.8441  -20.0632
            6   C1y C    22.4963  -22.0135
            7   C8y C    26.2020  -20.5935
            8   N5x N    25.1901  -22.5681
            9   N5x N    25.8605  -19.3562
            10  C1y C    20.8019  -20.8006
            11  C1y C    21.1980  -22.0135
            12  O1a O    23.2580  -23.0436
            13  C8y C    27.3477  -21.1603
            14  C8x C    26.3421  -23.1532
            15  C1b C    19.6073  -20.4289
            16  O2b O    20.5580  -22.9278
            17  N5x N    27.4148  -22.4402
            18  N1a N    28.4509  -20.5203
            19  O2b O    17.8826  -21.2517
            20  P1b P    19.2112  -22.9156
            21  P1b P    15.7494  -22.1598
            22  O1c O    17.9618  -22.9460
            23  O1c O    19.1990  -24.1954
            24  O1c O    19.1714  -21.5320
            25  O2c O    15.7494  -24.7379
            26  O1c O    15.7310  -20.7764
            27  O1c O    14.4756  -22.1476
            28  P1b P    15.7494  -27.3647
            29  O2b O    17.1328  -27.3647
            30  O1c O    15.7432  -28.7483
            31  O1c O    14.4816  -27.3647
            32  C1b C    18.3213  -26.6639
            33  C1d C    19.5159  -27.3585
            34  C1c C    20.7166  -26.6577
            35  C1a C    19.5159  -28.7361
            36  C1a C    19.5097  -25.9751
            37  C5a C    21.8258  -27.2977
            38  O1a O    20.7044  -25.2741
            39  N1b N    23.0205  -26.6029
            40  O5a O    21.8197  -28.6812
            41  C1b C    24.2150  -27.2916
            42  C1b C    25.4034  -26.5968
            43  C5a C    26.5981  -27.2855
            44  N1b N    27.7987  -26.5846
            45  O5a O    26.5919  -28.6690
            46  C1b C    28.9934  -27.2794
            47  C1b C    30.1878  -26.5786
            48  S2a S    31.3825  -27.2734
            49  C5a C    32.5709  -26.5724
            50  C1b C    33.7656  -27.2672
            51  O5a O    32.5649  -25.1890
            52  C1d C    34.9601  -26.5664
            53  C1a C    36.1725  -27.2664
            54  O1a O    34.9546  -25.2002
            55  C1a C    36.1725  -25.8664
BOND        57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52    7   9 1
            53   10  11 1
            54   14  17 1
            55   52  53 1
            56   52  54 1
            57   52  55 1
///
ENTRY       C05999                      Compound
NAME        Lactaldehyde;
            2-Hydroxypropionaldehyde;
            2-Hydroxypropanal
FORMULA     C3H6O2
MASS        74.0368
REACTION    R01048 R02531 R02577 R07139
PATHWAY     ko00561  Glycerolipid metabolism
            ko00620  Pyruvate metabolism
ENZYME      1.1.1.21        1.1.1.283       4.2.1.30
DBLINKS     CAS: 598-35-6
            PubChem: 8273
            ChEBI: 18419
            3DMET: B05144
            NIKKAJI: J2.715D
ATOM        5
            1   C1c C    -0.2586    0.0000
            2   C4a C     0.3897    0.3759
            3   C1a C    -0.9103    0.3759
            4   O1a O    -0.2586   -0.7517
            5   O4a O     1.0379    0.0000
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     2   5 2
///
ENTRY       C06000                      Compound
NAME        (S)-3-Hydroxyisobutyryl-CoA
FORMULA     C25H42N7O18P3S
MASS        853.152
REACTION    R04224 R05064
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko01100  Metabolic pathways
ENZYME      3.1.2.4         4.2.1.17
DBLINKS     PubChem: 8274
            ChEBI: 28259
            3DMET: B05145
            NIKKAJI: J2.760.861B
ATOM        54
            1   N4y N    26.5845  -22.1577
            2   C1y C    26.0541  -24.3849
            3   C8y C    24.3456  -22.1577
            4   C8x C    26.5904  -20.8675
            5   O2x O    24.9939  -23.6188
            6   C1y C    25.6654  -25.5926
            7   C8y C    24.3456  -20.8675
            8   N5x N    23.2204  -22.8175
            9   N5x N    25.4711  -20.2135
            10  C1y C    23.9509  -24.3671
            11  C1y C    24.3574  -25.5926
            12  O1a O    26.3491  -26.4828
            13  C8y C    23.2204  -20.2253
            14  C8x C    22.1126  -22.1577
            15  C1b C    22.7549  -23.9899
            16  O2b O    23.7035  -26.5117
            17  N5x N    22.1126  -20.8675
            18  N1a N    23.2204  -19.0114
            19  O2b O    21.0695  -24.8912
            20  P1b P    22.3424  -26.4999
            21  P1b P    18.9549  -24.8443
            22  O1c O    22.2963  -25.2099
            23  O1c O    21.1580  -26.4591
            24  O1c O    22.3310  -27.7902
            25  O2c O    18.9549  -27.6249
            26  O1c O    18.9667  -23.4777
            27  O1c O    17.7408  -24.8912
            28  P1b P    18.9606  -30.3112
            29  O2b O    20.2982  -30.2818
            30  O1c O    18.9434  -31.8253
            31  O1c O    17.6763  -30.2876
            32  C1b C    21.3998  -29.6453
            33  C1d C    22.5133  -30.2818
            34  C1c C    23.6210  -29.6453
            35  C1a C    22.5657  -31.4246
            36  C1a C    22.5539  -29.0324
            37  C5a C    24.7345  -30.2818
            38  O1a O    23.6210  -28.5722
            39  N1b N    25.8421  -29.6453
            40  O5a O    24.7345  -31.4958
            41  C1b C    26.9498  -30.2818
            42  C1b C    28.0633  -29.6453
            43  C5a C    29.1709  -30.2818
            44  N1b N    30.2787  -29.6453
            45  O5a O    29.1709  -31.5661
            46  C1b C    31.3921  -30.2818
            47  C1b C    32.4998  -29.6396
            48  S2a S    33.6072  -30.2818
            49  C5a C    34.8124  -29.6100
            50  C1c C    36.0249  -30.3100
            51  C1b C    37.2373  -29.6100
            52  O5a O    34.8230  -28.2104
            53  C1a C    36.0249  -31.7098
            54  O1a O    37.2373  -28.2100
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48    7   9 1
            49   10  11 1
            50   14  17 1
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   49  52 2
            55   50  53 1 #Down
            56   51  54 1
///
ENTRY       C06001                      Compound
NAME        (S)-3-Hydroxyisobutyrate
FORMULA     C4H8O3
MASS        104.0473
REACTION    R05064 R05066
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.31        1.1.1.35        3.1.2.4
DBLINKS     PubChem: 8275
            3DMET: B01946
            NIKKAJI: J61.903E
ATOM        7
            1   C1c C    -0.2034   -0.3552
            2   C6a C     0.5138    0.0586
            3   C1b C    -0.9207    0.0552
            4   C1a C    -0.2069   -1.1828
            5   O6a O     1.2310   -0.3483
            6   O6a O     0.5103    0.8897
            7   O1a O    -0.9241    0.8828
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C06002                      Compound
NAME        (S)-Methylmalonate semialdehyde
FORMULA     C4H6O3
MASS        102.0317
REACTION    R00935 R01438 R03381 R03869 R03871 R03872 R04187 R04188
            R05066
PATHWAY     ko00280  Valine, leucine and isoleucine degradation
            ko00640  Propanoate metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.31        1.1.1.35        1.2.1.3         1.2.1.18
            1.2.1.27        1.2.3.1         2.6.1.18        2.6.1.22
DBLINKS     PubChem: 8276
            ChEBI: 27821
            3DMET: B01947
            NIKKAJI: J2.359.609A
ATOM        7
            1   C1c C    -0.2034   -0.3552
            2   C6a C     0.5138    0.0586
            3   C4a C    -0.9207    0.0552
            4   C1a C    -0.2069   -1.1828
            5   O6a O     1.2310   -0.3483
            6   O6a O     0.5103    0.8897
            7   O4a O    -0.9241    0.8828
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 2
///
ENTRY       C06005                      Compound
NAME        (S)-3-Hydroxy-3-methyl-2-oxopentanoate
DBLINKS     PubChem: 8278
            ChEBI: 27765
            NIKKAJI: J2.760.866C
///
ENTRY       C06006                      Compound
NAME        (S)-2-Aceto-2-hydroxybutanoate;
            (S)-2-Hydroxy-2-ethyl-3-oxobutanoate
FORMULA     C6H10O4
MASS        146.0579
REACTION    R04673 R05069 R08648
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.86        2.2.1.6         5.4.99.3
DBLINKS     PubChem: 8279
            ChEBI: 27681 49256
            3DMET: B01948
            NIKKAJI: J372.593F
ATOM        10
            1   C1d C    22.1461  -16.0600
            2   C5a C    21.4348  -17.2649
            3   C6a C    23.3638  -15.3551
            4   C1b C    20.9286  -15.3551
            5   O1a O    22.8382  -17.2649
            6   C1a C    22.1333  -18.4761
            7   O5a O    20.0312  -17.2584
            8   O6a O    24.5622  -16.0600
            9   O6a O    23.3510  -13.9515
            10  C1a C    19.7171  -16.0600
BOND        9
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
///
ENTRY       C06007                      Compound
NAME        (R)-2,3-Dihydroxy-3-methylpentanoate;
            (R)-2,3-Dihydroxy-3-methylvalerate;
            (2R,3R)-2,3-Dihydroxy-3-methylpentanoate
FORMULA     C6H12O4
MASS        148.0736
REACTION    R05068 R05070
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.86        4.2.1.9
DBLINKS     PubChem: 8280
            ChEBI: 27512 49258
            PDB-CCD: DMV
            3DMET: B05146
            NIKKAJI: J2.760.883C
ATOM        10
            1   C1d C    21.5348  -15.8515
            2   C1c C    22.7478  -16.5574
            3   C1b C    20.3156  -16.5574
            4   C1a C    22.2215  -14.6386
            5   O1a O    20.8289  -14.6386
            6   C6a C    23.9669  -15.8515
            7   O1a O    22.7413  -18.0900
            8   C1a C    19.1091  -15.8643
            9   O6a O    25.1671  -16.5574
            10  O6a O    23.9606  -14.4460
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     6   9 1
            9     6  10 2
///
ENTRY       C06008                      Compound
NAME        (3R)-3-Methyl-2-oxopentanoic acid;
            (R)-2-Oxo-3-methylpentanoic acid;
            (R)-2-Oxo-3-methylpentanoate
FORMULA     C6H10O3
MASS        130.063
REMARK
DBLINKS     PubChem: 8281
            ChEBI: 28379
            LIPIDMAPS: LMFA01020280
            3DMET: B00887
            NIKKAJI: J264.813J
ATOM        9
            1   C5a C    22.7406  -16.5053
            2   C1c C    21.5217  -15.7996
            3   C6a C    23.9530  -15.7996
            4   O5a O    22.7341  -17.9037
            5   C1b C    20.3028  -16.5053
            6   C1a C    21.5154  -14.4075
            7   O6a O    25.1590  -16.5053
            8   O6a O    23.9466  -14.3947
            9   C1a C    19.0969  -15.8188
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
///
ENTRY       C06010                      Compound
NAME        (S)-2-Acetolactate;
            (S)-2-Hydroxy-2-methyl-3-oxobutanoate
FORMULA     C5H8O4
MASS        132.0423
REACTION    R00226 R02948 R04439 R04672 R05071
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko00660  C5-Branched dibasic acid metabolism
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.86        2.2.1.6         4.1.1.5         5.4.99.3
DBLINKS     PubChem: 8282
            ChEBI: 18409
            3DMET: B01949
            NIKKAJI: J2.362.063D
ATOM        9
            1   C1d C    22.3620  -16.7157
            2   C5a C    21.1537  -16.0264
            3   C6a C    23.5749  -16.0102
            4   C1a C    22.0023  -18.0720
            5   O1a O    23.0610  -17.9350
            6   C1a C    19.9473  -16.7256
            7   O5a O    21.1518  -14.6189
            8   O6a O    24.7832  -16.7060
            9   O6a O    23.5730  -14.6092
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
///
ENTRY       C06011                      Compound
NAME        Benzenamine sulfate
FORMULA     C6H6NO3S
MASS        172.0068
REACTION    R01861
ENZYME      2.8.2.3
DBLINKS     PubChem: 8283
            NIKKAJI: J2.760.889B
ATOM        11
            1   C8y C    30.3615  -21.4329
            2   N1b N    31.7583  -21.4137
            3   C8x C    29.6535  -20.2228
            4   C8x C    29.6664  -22.6494
            5   S4a S    33.1615  -21.4008
            6   C8x C    28.2567  -20.2293
            7   C8x C    28.2631  -22.6559
            8   O1d O    33.1678  -22.7974
            9   O1d O    33.1615  -19.9975
            10  O1d O    34.5582  -21.3814 #-
            11  C8x C    27.5616  -21.4458
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  11 2
///
ENTRY       C06012                      Compound
NAME        Cytochrome c3
DBLINKS     PubChem: 8284
            ChEBI: 4069
///
ENTRY       C06014                      Compound
NAME        EF-Ts;
            Elongation factor Ts
DBLINKS     PubChem: 8286
///
ENTRY       C06016                      Compound
NAME        Pentosan
COMMENT     Homopolysaccharide which yield pentoses on hydrolysis.
REACTION    R01474 R03079 R04937 R04938
ENZYME      3.2.1.-
DBLINKS     PubChem: 8288
///
ENTRY       C06017                      Compound
NAME        dTDP-D-glucuronate
FORMULA     C16H24N2O17P2
MASS        578.055
REACTION    R02983
ENZYME      1.1.1.-
DBLINKS     PubChem: 8289
            ChEBI: 28504
            3DMET: B01950
ATOM        37
            1   C1y C     3.6483   -0.7310
            2   N4y N     4.0586    0.2310
            3   O2x O     3.0483   -0.3034
            4   C1x C     3.4138   -1.4379
            5   C8y C     4.6931    0.6034
            6   C8x C     3.4103    0.6034
            7   C1y C     2.4517   -0.7310
            8   C1y C     2.6828   -1.4379
            9   N4x N     4.6931    1.3448
            10  O5x O     5.3345    0.2345
            11  C8y C     3.4103    1.3448
            12  C1b C     1.9966   -0.0483
            13  O1a O     2.3034   -2.0793
            14  C8y C     4.0552    1.7172
            15  C1a C     2.7759    1.7172
            16  O2b O     1.2138    0.3621
            17  O5x O     4.0552    2.4483
            18  P1b P     0.3414    0.3621
            19  O2c O    -0.5379    0.3621
            20  O1c O     0.3310    1.2414
            21  O1c O     0.3310   -0.5207
            22  P1b P    -1.4172    0.3621
            23  O2b O    -2.2966    0.3621
            24  O1c O    -1.4241    1.2414
            25  O1c O    -1.4241   -0.5207
            26  C1y C    -3.0552   -0.0828
            27  O2x O    -3.8172    0.3517
            28  C1y C    -3.0552   -0.9586
            29  C1y C    -4.5759   -0.0828
            30  C1y C    -3.8172   -1.4034
            31  O1a O    -2.2966   -1.4034
            32  C1y C    -4.5759   -0.9586
            33  C6a C    -5.3448    0.3517
            34  O1a O    -3.8276   -2.2828
            35  O1a O    -5.3448   -1.4000
            36  O6a O    -5.3483    1.2379
            37  O6a O    -6.0966   -0.0724
BOND        39
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36   33  37 2
            37    7   8 1
            38   11  14 1
            39   30  32 1
///
ENTRY       C06018                      Compound
NAME        dTDP-4-acetamido-4,6-dideoxy-D-glucose
FORMULA     C18H29N3O15P2
MASS        589.1074
REACTION    R02772
ENZYME      2.6.1.33
DBLINKS     PubChem: 8290
            ChEBI: 28294
            3DMET: B01951
            NIKKAJI: J2.760.893K
ATOM        38
            1   C1y C     3.8690    0.1069
            2   N4y N     4.2966    1.3207
            3   O2x O     3.2000    0.5793
            4   C1x C     3.6138   -0.6759
            5   C8y C     3.5931    1.7379
            6   C8x C     5.0138    1.7379
            7   C1y C     2.5448    0.1069
            8   C1y C     2.7931   -0.6759
            9   N4x N     3.5931    2.5655
            10  O5x O     2.8828    1.3345
            11  C8y C     5.0138    2.5655
            12  C1b C     1.7690    0.3621
            13  O1a O     2.3138   -1.3310
            14  C8y C     4.3000    2.9724
            15  C1a C     5.7207    2.9724
            16  O2b O     1.1655   -0.1793
            17  O5x O     4.2966    3.7897
            18  P1b P     0.3483   -0.1759
            19  O2c O    -0.4690   -0.1759
            20  O1c O     0.3483    0.6345
            21  O1c O     0.3483   -0.9966
            22  P1b P    -1.2862   -0.1759
            23  O2b O    -2.1000   -0.1793
            24  O1c O    -1.2862    0.6345
            25  O1c O    -1.2862   -0.9966
            26  C1y C    -2.8069   -0.5862
            27  C1y C    -2.8069   -1.4000
            28  O2x O    -3.5207   -0.1793
            29  C1y C    -3.5207   -1.8138
            30  O1a O    -2.1000   -1.8138
            31  C1y C    -4.2276   -0.5862
            32  C1y C    -4.2276   -1.4000
            33  O1a O    -3.5207   -2.6276
            34  C1a C    -4.9241   -0.1793
            35  N1b N    -4.9241   -1.8138
            36  C5a C    -5.7345   -1.8138
            37  C1a C    -6.1448   -2.5138
            38  O5a O    -6.1379   -1.1069
BOND        40
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   35  36 1
            36   36  37 1
            37   36  38 2
            38    7   8 1
            39   11  14 1
            40   31  32 1
///
ENTRY       C06019                      Compound
NAME        D-arabino-Hex-3-ulose 6-phosphate;
            D-arabino-3-Hexulose 6-phosphate;
            D-arabino-6-Phospho-hex-3-ulose
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R05338 R05339
PATHWAY     ko00040  Pentose and glucuronate interconversions
            ko00680  Methane metabolism
ENZYME      4.1.2.43        5.3.1.27
DBLINKS     PubChem: 8291
            ChEBI: 27973
            3DMET: B01952
            NIKKAJI: J2.760.897C
ATOM        16
            1   C1c C     9.1700  -15.9600
            2   C1c C    10.3600  -16.6600
            3   C5a C     7.9800  -16.6600
            4   O1a O     9.1700  -14.5600
            5   C1b C    11.6200  -15.9600
            6   O1a O    10.3600  -18.0600
            7   C1c C     6.7200  -15.9600
            8   O5a O     7.9800  -18.0600
            9   O2b O    12.8100  -16.6600
            10  C1b C     5.5300  -16.6600
            11  P1b P    14.2100  -16.6600
            12  O1c O    15.6100  -16.6600
            13  O1c O    14.2100  -15.2600
            14  O1c O    14.2100  -18.0600
            15  O1a O     4.3400  -15.9600
            16  O1a O     6.7200  -14.5600
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
            14   10  15 1
            15    7  16 1 #Up
///
ENTRY       C06020                      Compound
NAME        Methylcorrinoid;
            Methylcorrinoid protein;
            Corrinoid protein Co2+-CH3
FORMULA     C20H3CoN4R21
COMMENT     generic compound in reaction hierarchy
REACTION    R02289 R08433
PATHWAY     ko00680  Methane metabolism
ENZYME      2.1.1.-         2.3.1.169
DBLINKS     PubChem: 8292
ATOM        46
            1   C1z C    24.8808  -22.6091
            2   C1z C    24.8226  -20.1317
            3   N1y N    26.2681  -23.0288
            4   C1z C    24.1872  -23.6467
            5   R   R    23.5810  -22.2536
            6   N2x N    26.0933  -19.7005
            7   C1z C    24.0181  -19.0534
            8   R   R    23.6510  -20.7905
            9   C2y C    26.2274  -24.3638
            10  C1z C    24.9450  -24.7426
            11  R   R    22.8465  -24.7776
            12  R   R    22.5084  -23.3552
            13  C2y C    26.0758  -18.3598
            14  C1z C    24.7993  -17.9574
            15  R   R    22.7241  -19.3915
            16  R   R    22.8582  -18.3772
            17  C2y C    27.2941  -25.1914
            18  R   R    25.1548  -26.1299
            19  R   R    23.9307  -25.7278
            20  C2y C    27.1543  -17.5610
            21  R   R    23.6334  -17.2872
            22  R   R    24.7934  -16.6168
            23  C2y C    28.3609  -24.3812
            24  R   R    27.2824  -26.5263
            25  C2y C    28.2559  -18.3305
            26  R   R    27.1309  -16.2203
            27  N2x N    28.3376  -23.0405
            28  C1z C    29.6433  -24.7776
            29  N2x N    28.2909  -19.6655
            30  C1z C    29.5326  -17.8875
            31  C2y C    29.6083  -22.6091
            32  C1z C    30.4128  -23.6759
            33  R   R    29.6899  -26.2699
            34  R   R    30.6342  -25.6578
            35  C2y C    29.5676  -20.0560
            36  C1z C    30.3369  -18.9543
            37  R   R    29.6200  -16.7101
            38  R   R    30.8149  -17.5320
            39  C2y C    30.0047  -21.3267
            40  R   R    31.8525  -23.3552
            41  R   R    31.5144  -24.7018
            42  R   R    31.7185  -18.4762
            43  R   R    31.7185  -19.9743
            44  R   R    31.3454  -21.3034
            45  Z   Co   27.0900  -21.2800 #+
            46  C1a C    32.4800  -20.5100
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Either
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Either
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    7  16 1
            16    9  17 2
            17   10  18 1
            18   10  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   17  23 1
            23   17  24 1
            24   20  25 2
            25   20  26 1
            26   23  27 2
            27   23  28 1
            28   25  29 1
            29   25  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1
            33   28  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 1
            37   30  38 1
            38   31  39 2
            39   32  40 1
            40   32  41 1
            41   36  42 1
            42   36  43 1
            43   39  44 1
            44    9  10 1
            45   13  14 1
            46   31  32 1
            47   35  36 1
            48   35  39 1
            49    3  45 1
            50   45  46 1
///
ENTRY       C06021                      Compound
NAME        Corrinoid;
            Corrinoid protein;
            Corrinoid protein Co+
FORMULA     C19CoN4R21
COMMENT     generic compound in reaction hierarchy
REACTION    R02289 R08433
PATHWAY     ko00680  Methane metabolism
ENZYME      2.1.1.-         2.3.1.169
DBLINKS     PubChem: 8293
            ChEBI: 33913
ATOM        45
            1   C1z C    24.8994  -22.5751
            2   C1z C    24.8416  -20.1168
            3   N1y N    26.2760  -22.9916
            4   C1z C    24.2111  -23.6048
            5   R   R    23.6096  -22.2224
            6   N2x N    26.1025  -19.6889
            7   C1z C    24.0433  -19.0468
            8   R   R    23.6790  -20.7705
            9   C2y C    26.2356  -24.3163
            10  C1z C    24.9631  -24.6922
            11  R   R    22.8807  -24.7270
            12  R   R    22.5452  -23.3155
            13  C2y C    26.0852  -18.3585
            14  C1z C    24.8185  -17.9592
            15  R   R    22.7593  -19.3823
            16  R   R    22.8923  -18.3758
            17  C2y C    27.2941  -25.1376
            18  R   R    25.1713  -26.0688
            19  R   R    23.9566  -25.6698
            20  C2y C    27.1554  -17.5659
            21  R   R    23.6616  -17.2942
            22  R   R    24.8126  -16.6289
            23  C2y C    28.3527  -24.3336
            24  R   R    27.2825  -26.4622
            25  C2y C    28.2485  -18.3295
            26  R   R    27.1321  -16.2355
            27  N2x N    28.3296  -23.0032
            28  C1z C    29.6252  -24.7270
            29  N2x N    28.2832  -19.6542
            30  C1z C    29.5154  -17.8899
            31  C2y C    29.5905  -22.5751
            32  C1z C    30.3888  -23.6337
            33  R   R    29.6715  -26.2078
            34  R   R    30.6085  -25.6004
            35  C2y C    29.5501  -20.0417
            36  C1z C    30.3135  -18.9485
            37  R   R    29.6021  -16.7215
            38  R   R    30.7878  -17.5371
            39  C2y C    29.9838  -21.3026
            40  R   R    31.8174  -23.3155
            41  R   R    31.4819  -24.6517
            42  R   R    31.6844  -18.4740
            43  R   R    31.6844  -19.9606
            44  R   R    31.3142  -21.2795
            45  Z   Co   27.0916  -21.2563
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Either
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Either
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    7  16 1
            16    9  17 2
            17   10  18 1
            18   10  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   17  23 1
            23   17  24 1
            24   20  25 2
            25   20  26 1
            26   23  27 2
            27   23  28 1
            28   25  29 1
            29   25  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 1
            33   28  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 1
            37   30  38 1
            38   31  39 2
            39   32  40 1
            40   32  41 1
            41   36  42 1
            42   36  43 1
            43   39  44 1
            44    9  10 1
            45   13  14 1
            46   31  32 1
            47   35  36 1
            48   35  39 1
            49    3  45 1
///
ENTRY       C06022                      Compound
NAME        UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine;
            UDP-3-O-(beta-hydroxymyristoyl)-D-glucosamine
FORMULA     C29H51N3O18P2
MASS        791.2643
REMARK
REACTION    R04550 R04587
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.1.-         3.5.1.-
DBLINKS     PubChem: 8294
            ChEBI: 27392
            3DMET: B05147
            NIKKAJI: J2.760.898A
ATOM        52
            1   C1y C    62.5974  -32.8296
            2   N4y N    64.0048  -30.8616
            3   O2x O    61.5337  -31.9634
            4   C1y C    62.1005  -34.1098
            5   C8y C    62.8011  -30.1800
            6   C8x C    65.1960  -30.1610
            7   C1y C    60.3809  -32.7086
            8   C1y C    60.7311  -34.0333
            9   O1a O    62.7821  -35.3008
            10  N4x N    62.7884  -28.7916
            11  O5x O    61.5974  -30.8616
            12  C8x C    65.1895  -28.7789
            13  C1b C    59.0561  -32.3520
            14  O1a O    60.0306  -35.2245
            15  C8y C    63.9858  -28.0910
            16  O2b O    58.6994  -31.0208
            17  O5x O    63.9731  -26.7026
            18  P1b P    57.3173  -31.0208
            19  O2c O    55.9288  -31.0208
            20  O1c O    57.3110  -29.6387
            21  O1c O    57.3110  -32.4092
            22  P1b P    54.5467  -31.0208
            23  O2b O    53.1583  -31.0208
            24  O1c O    54.5404  -29.6387
            25  O1c O    54.5404  -32.4092
            26  C1y C    51.9736  -31.7214
            27  C1y C    51.9736  -33.1098
            28  O2x O    50.7763  -31.0273
            29  C1y C    50.7763  -33.7978
            30  N1a N    53.1583  -33.7978
            31  C1y C    49.5724  -31.7214
            32  C1y C    49.5724  -33.1098
            33  O7a O    50.7571  -35.1862
            34  C1b C    48.3752  -31.0273
            35  O1a O    48.3752  -33.7914
            36  C7a C    50.7509  -36.5684
            37  O1a O    48.3687  -29.6451
            38  C1b C    51.9418  -37.2562
            39  O6a O    49.5534  -37.2562
            40  C1c C    53.1393  -36.5619
            41  C1b C    54.3302  -37.2498
            42  O1a O    53.1265  -35.1798
            43  C1b C    55.5212  -36.5556
            44  C1b C    56.7186  -37.2435
            45  C1b C    57.9096  -36.5492
            46  C1b C    59.1008  -37.2307
            47  C1b C    60.2917  -36.5429
            48  C1b C    61.4892  -37.2243
            49  C1b C    62.6801  -36.5302
            50  C1b C    63.8711  -37.2180
            51  C1b C    65.0685  -36.5237
            52  C1a C    66.2595  -37.2115
BOND        54
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36   34  37 1
            37   36  38 1
            38   36  39 2
            39   38  40 1
            40   40  41 1
            41   40  42 1
            42   41  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52    7   8 1
            53   12  15 1
            54   31  32 1
///
ENTRY       C06023                      Compound
NAME        D-Glucosaminide
FORMULA     C12H24N2O10(C6H11NO3)n
REMARK      Same as: G10536
REACTION    R01966 R02833
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      3.2.1.132       3.2.1.165
DBLINKS     PubChem: 8295
            ChEBI: 35373
ATOM        34
            1   C1y C    -0.7724   -0.0690
            2   C1y C    -0.3552    0.6448
            3   O2a O    -1.7862   -0.0621
            4   C1y C    -0.3655   -0.7828
            5   O2x O     0.4690    0.6379
            6   C1b C    -0.7621    1.3586
            7   C1y C    -2.6103   -0.0517
            8   C1y C     0.4621   -0.7897
            9   O1a O    -0.7828   -1.4966
            10  C1y C     0.8793   -0.0793
            11  O1a O    -0.2414    2.1000
            12  O2x O    -3.0172    0.6690
            13  C1y C    -3.0310   -0.7621
            14  N1a N     0.8690   -1.5069
            15  O2a O     2.0172   -0.0828
            16  C1y C    -3.8414    0.6759
            17  C1y C    -3.8552   -0.7517
            18  N1a N    -2.6276   -1.4793
            19  C1y C     2.8414   -0.0690
            20  C1y C    -4.2621   -0.0379
            21  C1b C    -4.2483    1.3931
            22  O1a O    -4.2759   -1.4621
            23  C1y C     3.2448    0.6517
            24  C1y C     3.2655   -0.7759
            25  O1a O    -5.0862   -0.0276
            26  O1a O    -3.8276    2.1034
            27  O2x O     4.0690    0.6655
            28  C1b C     2.8207    1.3621
            29  C1y C     4.0897   -0.7621
            30  O1a O     2.8655   -1.4966
            31  C1y C     4.4931   -0.0448
            32  O1a O     3.2241    2.0828
            33  N1a N     4.5138   -1.4724
            34  O1a O     5.3172   -0.0345
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   27  31 1
            31   28  32 1
            32   29  33 1 #Down
            33   31  34 1 #Up
            34    8  10 1
            35   17  20 1
            36   29  31 1
BRACKET     1    -1.1690   -0.4621   -1.1690    0.3690
            1     1.3103    0.3483    1.3103   -0.4724
            1  n
  ORIGINAL  1    1   2   4   5   6   8   9  10  11  14
  REPEAT    1
///
ENTRY       C06024                      Compound
NAME        3-Deoxy-D-manno-octulosonyl-lipid IV(A);
            KDO-lipid IV(A);
            3-Deoxy-D-manno-octulosonyl-2',3',2',3'-tetrakis(beta-
            hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine
            1,4'-bisphosphate
FORMULA     C76H142N2O30P2
MASS        1624.9123
REMARK      Same as: G11161
REACTION    R04658 R05074
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.-.-.-
DBLINKS     PubChem: 8296
            3DMET: B05148
            NIKKAJI: J2.760.943K
ATOM        110
            1   C1y C    -1.2000    0.9552
            2   C1y C    -0.7517    1.2138
            3   C1y C    -1.6483    1.2138
            4   O7a O    -1.2000    0.4345
            5   C1y C    -0.7517    1.7345
            6   N1b N    -0.3034    0.9552
            7   C1y C    -1.6483    1.7345
            8   O2b O    -2.1034    0.9552
            9   C7a C    -1.6483    0.1724
            10  O2x O    -1.2000    1.9966
            11  O2a O    -0.3034    1.9966
            12  C5a C    -0.3034    0.4345
            13  C1b C    -2.1034    1.9966
            14  P1b P    -2.6241    0.9586
            15  C1b C    -1.6483   -0.3483
            16  O6a O    -2.1000    0.4345
            17  C1b C     0.1483    2.2552
            18  C1b C     0.1483    0.1724
            19  O5a O    -0.7517    0.1724
            20  O2a O    -2.1034    2.5172
            21  O1c O    -2.6276    1.4759
            22  O1c O    -3.1448    0.9586
            23  O1c O    -2.6276    0.4379
            24  C1c C    -2.1000   -0.6069
            25  C1y C     0.6000    1.9931
            26  C1c C     0.1517   -0.3483
            27  C1z C    -2.1103    3.0379
            28  C1b C    -2.1000   -1.1276
            29  O1a O    -2.5517   -0.3483
            30  C1y C     0.6000    1.4759
            31  O2x O     1.0517    2.2517
            32  C1b C    -0.3000   -0.6069
            33  O1a O     0.6034   -0.6069
            34  O2x O    -2.1103    3.5586
            35  C1x C    -2.5586    2.7759
            36  C6a C    -1.6345    2.8483
            37  C1b C    -2.5517   -1.3897
            38  C1y C     1.0517    1.2138
            39  O1a O     0.1483    1.2138
            40  C1y C     1.5035    1.9931
            41  C1b C    -0.3000   -1.1241
            42  C1y C    -2.5586    3.8172
            43  C1y C    -3.0103    3.0379
            44  O6a O    -1.6103    2.3379
            45  O6a O    -1.2034    3.1241
            46  C1b C    -2.5483   -1.9103
            47  C1y C     1.5035    1.4759
            48  O7a O     1.0517    0.6931
            49  O2b O     1.9517    2.2517
            50  C1b C    -0.7517   -1.3862
            51  C1y C    -3.0103    3.5586
            52  C1c C    -2.5483    4.3069
            53  O1a O    -3.4172    2.7586
            54  C1b C    -3.0000   -2.1690
            55  N1b N     1.9517    1.2138
            56  C7a C     1.5069    0.4345
            57  P1b P     1.9517    2.7724
            58  C1b C    -0.7517   -1.9103
            59  O1a O    -3.4724    3.7897
            60  C1b C    -2.1276    4.5690
            61  O1a O    -3.0586    4.5862
            62  C1b C    -3.0000   -2.6897
            63  C5a C     2.4035    1.4759
            64  C1b C     1.5069   -0.0862
            65  O6a O     1.9517    0.6931
            66  O1c O     1.4310    2.7759
            67  O1c O     1.9483    3.2931
            68  O1c O     2.4724    2.7724
            69  C1b C    -1.2000   -2.1655
            70  O1a O    -2.1276    5.0966
            71  C1b C    -3.4517   -2.9483
            72  C1b C     2.8517    1.2138
            73  O5a O     2.4000    1.9966
            74  C1c C     1.9552   -0.3483
            75  C1b C    -1.2000   -2.6862
            76  C1b C    -3.4517   -3.4690
            77  C1c C     2.8552    0.6931
            78  C1b C     1.9552   -0.8655
            79  O1a O     2.4035   -0.0862
            80  C1b C    -1.6483   -2.9517
            81  C1b C    -3.9034   -3.7276
            82  C1b C     3.3034    0.4345
            83  O1a O     2.4035    0.4345
            84  C1b C     2.4069   -1.1241
            85  C1b C    -1.6483   -3.4724
            86  C1b C    -3.9034   -4.2483
            87  C1b C     3.3000   -0.0931
            88  C1b C     2.4069   -1.6448
            89  C1b C    -2.0966   -3.7310
            90  C1b C    -4.3552   -4.5103
            91  C1b C     3.7586   -0.3621
            92  C1b C     2.8552   -1.9103
            93  C1b C    -2.0966   -4.2517
            94  C1a C    -4.3552   -5.0310
            95  C1b C     3.7586   -0.8897
            96  C1b C     2.8586   -2.4276
            97  C1a C    -2.5483   -4.5138
            98  C1b C     4.2138   -1.1517
            99  C1b C     3.3069   -2.6862
            100 C1b C     4.2103   -1.6724
            101 C1b C     3.3069   -3.2034
            102 C1b C     4.6621   -1.9345
            103 C1b C     3.7586   -3.4655
            104 C1b C     4.6586   -2.4552
            105 C1b C     3.7552   -3.9862
            106 C1b C     5.1103   -2.7138
            107 C1b C     4.2069   -4.2483
            108 C1b C     5.1069   -3.2345
            109 C1a C     4.2069   -4.7655
            110 C1a C     5.5552   -3.5000
BOND        112
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 2
            23   15  24 1
            24   25  17 1 #Up
            25   18  26 1
            26   20  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   25  31 1
            31   26  32 1
            32   26  33 1
            33   27  34 1
            34   27  35 1
            35   27  36 1 #Up
            36   28  37 1
            37   30  38 1
            38   30  39 1 #Down
            39   31  40 1
            40   32  41 1
            41   34  42 1
            42   35  43 1
            43   36  44 1
            44   36  45 2
            45   37  46 1
            46   38  47 1
            47   38  48 1 #Up
            48   40  49 1 #Down
            49   41  50 1
            50   42  51 1
            51   42  52 1 #Up
            52   43  53 1 #Up
            53   46  54 1
            54   47  55 1 #Down
            55   48  56 1
            56   49  57 1
            57   50  58 1
            58   51  59 1 #Up
            59   52  60 1
            60   52  61 1 #Down
            61   54  62 1
            62   55  63 1
            63   56  64 1
            64   56  65 2
            65   57  66 1
            66   57  67 1
            67   57  68 2
            68   58  69 1
            69   60  70 1
            70   62  71 1
            71   63  72 1
            72   63  73 2
            73   64  74 1
            74   69  75 1
            75   71  76 1
            76   72  77 1
            77   74  78 1
            78   74  79 1
            79   75  80 1
            80   76  81 1
            81   77  82 1
            82   77  83 1
            83   78  84 1
            84   80  85 1
            85   81  86 1
            86   82  87 1
            87   84  88 1
            88   85  89 1
            89   86  90 1
            90   87  91 1
            91   88  92 1
            92   89  93 1
            93   90  94 1
            94   91  95 1
            95   92  96 1
            96   93  97 1
            97   95  98 1
            98   96  99 1
            99   98 100 1
            100  99 101 1
            101 100 102 1
            102 101 103 1
            103 102 104 1
            104 103 105 1
            105 104 106 1
            106 105 107 1
            107 106 108 1
            108 107 109 1
            109 108 110 1
            110   7  10 1
            111  40  47 1
            112  43  51 1
///
ENTRY       C06025                      Compound
NAME        Di[3-deoxy-D-manno-octulosonyl]-lipid IV(A);
            KDO2-lipid IV(A)
FORMULA     C84H154N2O37P2
MASS        1844.9706
REMARK      Same as: G11160
REACTION    R05074 R05146
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.1.-         2.-.-.-
DBLINKS     PubChem: 8297
            3DMET: B05149
            NIKKAJI: J2.760.959G
ATOM        125
            1   C1y C    -0.6621    0.6724
            2   C1y C    -1.1103    0.9310
            3   C1y C    -0.2138    0.9310
            4   O7a O    -0.6621    0.1552
            5   C1y C    -1.1103    1.4483
            6   O2b O    -1.5621    0.6724
            7   C1y C    -0.2138    1.4483
            8   N1b N     0.2345    0.6759
            9   C7a C    -1.1069   -0.1034
            10  O2x O    -0.6621    1.7103
            11  C1b C    -1.5621    1.7103
            12  P1b P    -2.0793    0.6759
            13  O2a O     0.2345    1.7103
            14  C5a C     0.2345    0.1552
            15  C1b C    -1.1069   -0.6241
            16  O6a O    -1.5621    0.1552
            17  O2a O    -1.5621    2.2276
            18  O1c O    -2.0828    1.1931
            19  O1c O    -2.6000    0.6759
            20  O1c O    -2.0828    0.1586
            21  C1b C     0.6793    1.9655
            22  C1b C     0.6793   -0.1034
            23  O5a O    -0.2138   -0.1034
            24  C1c C    -1.5586   -0.8793
            25  C1z C    -1.5690    2.7483
            26  C1y C     1.1310    1.7103
            27  C1c C     0.6828   -0.6241
            28  C1b C    -1.5586   -1.4000
            29  O1a O    -2.0069   -0.6241
            30  C1x C    -2.0172    2.4862
            31  O2x O    -1.5690    3.2655
            32  C6a C    -1.0966    2.5586
            33  C1y C     1.1310    1.1897
            34  O2x O     1.5793    1.9655
            35  C1b C     0.2345   -0.8793
            36  O1a O     1.1345   -0.8828
            37  C1b C    -2.0069   -1.6586
            38  C1y C    -2.4655    2.7483
            39  C1y C    -2.0172    3.5241
            40  O6a O    -1.0724    2.0517
            41  O6a O    -0.6690    2.8345
            42  C1y C     1.5793    0.9310
            43  O1a O     0.6793    0.9310
            44  C1y C     2.0276    1.7103
            45  C1b C     0.2345   -1.3966
            46  C1b C    -2.0069   -2.1793
            47  O2a O    -2.8690    2.4724
            48  C1y C    -2.4655    3.2655
            49  C1c C    -2.0586    4.0517
            50  C1y C     2.0276    1.1897
            51  O7a O     1.5793    0.4138
            52  O2b O     2.4759    1.9655
            53  C1b C    -0.2138   -1.6586
            54  C1b C    -2.4552   -2.4345
            55  C1z C    -3.3034    2.2069
            56  O1a O    -2.9241    3.4966
            57  C1b C    -1.6310    4.3345
            58  O1a O    -2.5138    4.2897
            59  N1b N     2.4759    0.9310
            60  C7a C     2.0310    0.1552
            61  P1b P     2.4759    2.4828
            62  C1b C    -0.2138   -2.1793
            63  C1b C    -2.4552   -2.9552
            64  O2x O    -3.7552    2.4483
            65  C1x C    -3.2897    1.6965
            66  C6a C    -2.8621    1.9552
            67  O1a O    -1.6552    4.8414
            68  C5a C     2.9276    1.1931
            69  C1b C     2.0310   -0.3621
            70  O6a O     2.4759    0.4138
            71  O1c O     1.9552    2.4862
            72  O1c O     2.4724    3.0035
            73  O1c O     2.9931    2.4862
            74  C1b C    -0.6621   -2.4345
            75  C1b C    -2.9035   -3.2138
            76  C1y C    -4.1931    2.1862
            77  C1y C    -3.7310    1.4241
            78  O6a O    -2.4241    2.2138
            79  O6a O    -2.8586    1.4448
            80  C1b C     3.3759    0.9310
            81  O5a O     2.9241    1.7103
            82  C1c C     2.4793   -0.6207
            83  C1b C    -0.6621   -2.9517
            84  C1b C    -2.9035   -3.7310
            85  C1y C    -4.1793    1.6724
            86  C1c C    -4.6448    2.4310
            87  O1a O    -3.7172    0.9103
            88  C1c C     3.3759    0.4138
            89  C1b C     2.4793   -1.1414
            90  O1a O     2.9276   -0.3621
            91  C1b C    -1.1069   -3.2138
            92  C1b C    -3.3517   -3.9897
            93  O1a O    -4.6241    1.4034
            94  C1b C    -4.6552    2.9414
            95  O1a O    -5.0828    2.1655
            96  C1b C     3.8207    0.1552
            97  O1a O     2.9276    0.1552
            98  C1b C     2.9310   -1.3966
            99  C1b C    -1.1069   -3.7345
            100 C1b C    -3.3517   -4.5069
            101 O1a O    -5.1069    3.1828
            102 C1b C     3.8172   -0.3690
            103 C1b C     2.9310   -1.9138
            104 C1b C    -1.5552   -3.9931
            105 C1b C    -3.8000   -4.7655
            106 C1b C     4.2759   -0.6345
            107 C1b C     3.3793   -2.1793
            108 C1b C    -1.5552   -4.5103
            109 C1a C    -3.8000   -5.2862
            110 C1b C     4.2724   -1.1621
            111 C1b C     3.3793   -2.6966
            112 C1a C    -2.0035   -4.7690
            113 C1b C     4.7276   -1.4241
            114 C1b C     3.8276   -2.9483
            115 C1b C     4.7241   -1.9414
            116 C1b C     3.8276   -3.4690
            117 C1b C     5.1724   -2.2034
            118 C1b C     4.2724   -3.7276
            119 C1b C     5.1690   -2.7207
            120 C1b C     4.2724   -4.2448
            121 C1b C     5.6172   -2.9793
            122 C1b C     4.7207   -4.5034
            123 C1b C     5.6172   -3.4966
            124 C1a C     4.7207   -5.0241
            125 C1a C     6.0655   -3.7586
BOND        128
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   12  20 2
            20   13  21 1
            21   14  22 1
            22   14  23 2
            23   15  24 1
            24   17  25 1
            25   26  21 1 #Up
            26   22  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1
            33   26  34 1
            34   27  35 1
            35   27  36 1
            36   28  37 1
            37   30  38 1
            38   31  39 1
            39   32  40 1
            40   32  41 2
            41   33  42 1
            42   33  43 1 #Down
            43   34  44 1
            44   35  45 1
            45   37  46 1
            46   38  47 1 #Up
            47   38  48 1
            48   39  49 1 #Up
            49   42  50 1
            50   42  51 1 #Up
            51   44  52 1 #Down
            52   45  53 1
            53   46  54 1
            54   55  47 1 #Down
            55   48  56 1 #Up
            56   49  57 1
            57   49  58 1 #Down
            58   50  59 1 #Down
            59   51  60 1
            60   52  61 1
            61   53  62 1
            62   54  63 1
            63   55  64 1
            64   55  65 1
            65   55  66 1 #Up
            66   57  67 1
            67   59  68 1
            68   60  69 1
            69   60  70 2
            70   61  71 1
            71   61  72 1
            72   61  73 2
            73   62  74 1
            74   63  75 1
            75   64  76 1
            76   65  77 1
            77   66  78 1
            78   66  79 2
            79   68  80 1
            80   68  81 2
            81   69  82 1
            82   74  83 1
            83   75  84 1
            84   76  85 1
            85   76  86 1 #Up
            86   77  87 1 #Up
            87   80  88 1
            88   82  89 1
            89   82  90 1
            90   83  91 1
            91   84  92 1
            92   85  93 1 #Up
            93   86  94 1
            94   86  95 1 #Down
            95   88  96 1
            96   88  97 1
            97   89  98 1
            98   91  99 1
            99   92 100 1
            100  94 101 1
            101  96 102 1
            102  98 103 1
            103  99 104 1
            104 100 105 1
            105 102 106 1
            106 103 107 1
            107 104 108 1
            108 105 109 1
            109 106 110 1
            110 107 111 1
            111 108 112 1
            112 110 113 1
            113 111 114 1
            114 113 115 1
            115 114 116 1
            116 115 117 1
            117 116 118 1
            118 117 119 1
            119 118 120 1
            120 119 121 1
            121 120 122 1
            122 121 123 1
            123 122 124 1
            124 123 125 1
            125   7  10 1
            126  39  48 1
            127  44  50 1
            128  77  85 1
///
ENTRY       C06026                      Compound
NAME        Di[3-deoxy-D-manno-octulosonyl]-lipid A;
            KDO2-lipid (A)
FORMULA     C110H202N2O39P2
MASS        2237.336
REMARK
REACTION    R05075
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.1.-
DBLINKS     PubChem: 8298
            ChEBI: 27963
            3DMET: B05150
            NIKKAJI: J2.760.960K
ATOM        153
            1   C1y C    -0.2690    1.1862
            2   C1y C     0.1483    1.4276
            3   C1y C    -0.6862    1.4276
            4   O7a O    -0.2690    0.7069
            5   C1y C     0.1483    1.9069
            6   N1b N     0.5621    1.1862
            7   C1y C    -0.6862    1.9069
            8   O2b O    -1.1035    1.1862
            9   C7a C    -0.6828    0.4655
            10  O2x O    -0.2690    2.1483
            11  O2a O     0.5621    2.1483
            12  C5a C     0.5621    0.7069
            13  C1b C    -1.1035    2.1483
            14  P1b P    -1.5862    1.1897
            15  C1b C    -0.6828   -0.0138
            16  O6a O    -1.1035    0.7034
            17  C1b C     0.9759    2.3897
            18  C1b C     0.9759    0.4655
            19  O5a O     0.1483    0.4655
            20  O2a O    -1.1069    2.6310
            21  O1c O    -1.5897    1.6690
            22  O1c O    -2.0655    1.1897
            23  O1c O    -1.5897    0.7069
            24  C1c C    -1.1000   -0.2586
            25  C1y C     1.3966    2.1483
            26  C1c C     0.9793   -0.0172
            27  C1z C    -1.1103    3.1138
            28  O7a O    -1.5172   -0.0172
            29  C1b C    -1.1000   -0.7379
            30  C1y C     1.3966    1.6655
            31  O2x O     1.8103    2.3897
            32  O7a O     1.3966   -0.2586
            33  C1b C     0.5621   -0.2552
            34  C1x C    -1.5241    2.8724
            35  O2x O    -1.1103    3.5931
            36  C6a C    -0.6724    2.9379
            37  C7a C    -1.9345   -0.2586
            38  C1b C    -1.5172   -0.9759
            39  C1y C     1.8103    1.4276
            40  O1a O     0.9759    1.4276
            41  C1y C     2.2276    2.1483
            42  C7a C     1.4000   -0.7379
            43  C1b C     0.5621   -0.7379
            44  C1y C    -1.9448    3.1138
            45  C1y C    -1.5241    3.8345
            46  O6a O    -0.6517    2.4655
            47  O6a O    -0.2724    3.1931
            48  C1b C    -1.9345   -0.7379
            49  O6a O    -2.3517   -0.0172
            50  C1b C    -1.5172   -1.4586
            51  C1y C     2.2276    1.6655
            52  O7a O     1.8103    0.9448
            53  O2b O     2.6414    2.3897
            54  C1b C     0.9828   -0.9793
            55  O6a O     1.8172   -0.9759
            56  C1b C     0.1483   -0.9759
            57  O2a O    -2.3172    2.8552
            58  C1y C    -1.9448    3.5931
            59  C1c C    -1.5655    4.3241
            60  C1b C    -2.3517   -0.9793
            61  C1b C    -1.9345   -1.7000
            62  N1b N     2.6414    1.4276
            63  C7a C     2.2310    0.7069
            64  P1b P     2.6448    2.8690
            65  C1b C     0.9828   -1.4586
            66  C1b C     0.1483   -1.4586
            67  C1z C    -2.7207    2.6103
            68  O1a O    -2.3690    3.8103
            69  C1b C    -1.1690    4.5862
            70  O1a O    -1.9897    4.5414
            71  C1b C    -2.3517   -1.4586
            72  C1b C    -1.9345   -2.1828
            73  C5a C     3.0621    1.6655
            74  C1b C     2.2310    0.2241
            75  O6a O     2.6448    0.9483
            76  O1c O     2.1621    2.8724
            77  O1c O     2.6414    3.3517
            78  O1c O     3.1241    2.8690
            79  C1b C     0.5690   -1.7035
            80  C1b C    -0.2690   -1.7000
            81  O2x O    -3.1379    2.8379
            82  C1x C    -2.7103    2.1345
            83  C6a C    -2.3103    2.3759
            84  O1a O    -1.1931    5.0586
            85  C1b C    -2.7655   -1.7000
            86  C1b C    -2.3483   -2.4207
            87  C1b C     3.4793    1.4276
            88  O5a O     3.0621    2.1483
            89  C1c C     2.6448   -0.0138
            90  C1b C     0.5724   -2.1828
            91  C1b C    -0.2690   -2.1793
            92  C1y C    -3.5483    2.5897
            93  C1y C    -3.1172    1.8862
            94  O6a O    -1.9035    2.6172
            95  O6a O    -2.3069    1.9035
            96  C1b C    -2.7621   -2.1828
            97  C1b C    -2.3517   -2.9000
            98  C1c C     3.4793    0.9483
            99  C1b C     2.6448   -0.4966
            100 O1a O     3.0655    0.2241
            101 C1b C     0.1552   -2.4241
            102 C1b C    -0.6828   -2.4207
            103 C1y C    -3.5345    2.1138
            104 C1c C    -3.9655    2.8207
            105 O1a O    -3.1034    1.4103
            106 C1b C    -3.1793   -2.4207
            107 C1b C    -2.7655   -3.1414
            108 C1b C     3.8931    0.7069
            109 O1a O     3.0621    0.7069
            110 C1b C     3.0655   -0.7345
            111 C1b C     0.1552   -2.9035
            112 C1b C    -0.6828   -2.9035
            113 O1a O    -3.9448    1.8655
            114 C1b C    -3.9759    3.2931
            115 O1a O    -4.3724    2.5690
            116 C1b C    -3.1793   -2.9035
            117 C1b C    -2.7655   -3.6241
            118 C1b C     3.8931    0.2172
            119 C1b C     3.0655   -1.2172
            120 C1b C    -0.2586   -3.1448
            121 C1b C    -1.1000   -3.1448
            122 O1a O    -4.3931    3.5172
            123 C1b C    -3.5966   -3.1448
            124 C1b C    -3.1828   -3.8621
            125 C1b C     4.3138   -0.0276
            126 C1b C     3.4793   -1.4586
            127 C1b C    -0.2586   -3.6276
            128 C1b C    -1.0966   -3.6241
            129 C1b C    -3.5966   -3.6241
            130 C1a C    -3.1828   -4.3414
            131 C1b C     4.3103   -0.5138
            132 C1b C     3.4828   -1.9379
            133 C1b C    -0.6759   -3.8655
            134 C1a C    -1.5138   -3.8655
            135 C1b C    -4.0103   -3.8655
            136 C1b C     4.7345   -0.7586
            137 C1b C     3.9000   -2.1759
            138 C1b C    -0.6759   -4.3483
            139 C1b C    -4.0103   -4.3448
            140 C1b C     4.7310   -1.2414
            141 C1b C     3.8966   -2.6586
            142 C1a C    -1.0897   -4.5897
            143 C1b C    -4.4276   -4.5897
            144 C1b C     5.1483   -1.4828
            145 C1b C     4.3103   -2.8966
            146 C1a C    -4.4276   -5.0690
            147 C1b C     5.1448   -1.9621
            148 C1b C     4.3103   -3.3793
            149 C1b C     5.5621   -2.2069
            150 C1b C     4.7276   -3.6207
            151 C1b C     5.5586   -2.6862
            152 C1a C     4.7276   -4.1000
            153 C1a C     5.9759   -2.9276
BOND        156
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 2
            23   15  24 1
            24   25  17 1 #Up
            25   18  26 1
            26   20  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   25  31 1
            31   26  32 1
            32   26  33 1
            33   27  34 1
            34   27  35 1
            35   27  36 1 #Up
            36   28  37 1
            37   29  38 1
            38   30  39 1
            39   30  40 1 #Down
            40   31  41 1
            41   32  42 1
            42   33  43 1
            43   34  44 1
            44   35  45 1
            45   36  46 1
            46   36  47 2
            47   37  48 1
            48   37  49 2
            49   38  50 1
            50   39  51 1
            51   39  52 1 #Up
            52   41  53 1 #Down
            53   42  54 1
            54   42  55 2
            55   43  56 1
            56   44  57 1 #Up
            57   44  58 1
            58   45  59 1 #Up
            59   48  60 1
            60   50  61 1
            61   51  62 1 #Down
            62   52  63 1
            63   53  64 1
            64   54  65 1
            65   56  66 1
            66   67  57 1 #Down
            67   58  68 1 #Up
            68   59  69 1
            69   59  70 1 #Down
            70   60  71 1
            71   61  72 1
            72   62  73 1
            73   63  74 1
            74   63  75 2
            75   64  76 1
            76   64  77 1
            77   64  78 2
            78   65  79 1
            79   66  80 1
            80   67  81 1
            81   67  82 1
            82   67  83 1 #Up
            83   69  84 1
            84   71  85 1
            85   72  86 1
            86   73  87 1
            87   73  88 2
            88   74  89 1
            89   79  90 1
            90   80  91 1
            91   81  92 1
            92   82  93 1
            93   83  94 1
            94   83  95 2
            95   85  96 1
            96   86  97 1
            97   87  98 1
            98   89  99 1
            99   89 100 1
            100  90 101 1
            101  91 102 1
            102  92 103 1
            103  92 104 1 #Up
            104  93 105 1 #Up
            105  96 106 1
            106  97 107 1
            107  98 108 1
            108  98 109 1
            109  99 110 1
            110 101 111 1
            111 102 112 1
            112 103 113 1 #Up
            113 104 114 1
            114 104 115 1 #Down
            115 106 116 1
            116 107 117 1
            117 108 118 1
            118 110 119 1
            119 111 120 1
            120 112 121 1
            121 114 122 1
            122 116 123 1
            123 117 124 1
            124 118 125 1
            125 119 126 1
            126 120 127 1
            127 121 128 1
            128 123 129 1
            129 124 130 1
            130 125 131 1
            131 126 132 1
            132 127 133 1
            133 128 134 1
            134 129 135 1
            135 131 136 1
            136 132 137 1
            137 133 138 1
            138 135 139 1
            139 136 140 1
            140 137 141 1
            141 138 142 1
            142 139 143 1
            143 140 144 1
            144 141 145 1
            145 143 146 1
            146 144 147 1
            147 145 148 1
            148 147 149 1
            149 148 150 1
            150 149 151 1
            151 150 152 1
            152 151 153 1
            153   7  10 1
            154  41  51 1
            155  45  58 1
            156  93 103 1
///
ENTRY       C06027                      Compound
NAME        L-erythro-3-Methylmalyl-CoA
FORMULA     C26H42N7O20P3S
MASS        897.1418
REACTION    R00934 R05076
PATHWAY     ko00660  C5-Branched dibasic acid metabolism
ENZYME      4.1.3.24
DBLINKS     PubChem: 8299
            3DMET: B05151
            NIKKAJI: J2.760.961I
ATOM        57
            1   N4y N    21.6313  -19.4619
            2   C1y C    21.1115  -21.6881
            3   C8y C    19.3868  -19.4619
            4   C8x C    21.6435  -18.1532
            5   C1y C    20.7139  -22.8990
            6   O2x O    20.0412  -20.9174
            7   C8y C    19.3868  -18.1532
            8   N5x N    18.2675  -20.1101
            9   N5x N    20.5182  -17.4986
            10  C1y C    19.4051  -22.8990
            11  O1a O    21.4722  -23.9264
            12  C1y C    18.9954  -21.6758
            13  C8y C    18.2675  -17.5109
            14  C8x C    17.1607  -19.4619
            15  O2b O    18.7446  -23.8103
            16  C1b C    17.8029  -21.2967
            17  N5x N    17.1607  -18.1532
            18  N1a N    18.2675  -16.2327
            19  P1b P    17.3870  -23.8041
            20  O2b O    16.0353  -22.1222
            21  O1c O    17.3387  -22.5748
            22  O1c O    16.1270  -23.8346
            23  O1c O    17.3747  -25.1006
            24  P1b P    13.9865  -22.1467
            25  O2c O    13.9865  -24.8623
            26  O1c O    13.9987  -20.8502
            27  O1c O    12.6962  -22.1284
            28  P1b P    13.9987  -27.4797
            29  O2b O    15.3321  -27.5252
            30  O1c O    13.9743  -29.0087
            31  O1c O    12.7022  -27.5375
            32  C1b C    16.4450  -26.8192
            33  C1d C    17.5581  -27.4552
            34  C1c C    18.6652  -26.8192
            35  C1a C    17.5399  -28.6050
            36  C1a C    17.6037  -26.1982
            37  C5a C    19.7720  -27.4552
            38  O1a O    18.6652  -25.5287
            39  N1b N    20.8912  -26.8192
            40  O5a O    19.7720  -28.7457
            41  C1b C    22.0043  -27.4552
            42  C1b C    23.1236  -26.8131
            43  C5a C    24.2305  -27.4552
            44  N1b N    25.3373  -26.8131
            45  O5a O    24.2305  -28.7457
            46  C1b C    26.4567  -27.4552
            47  C1b C    27.5698  -26.8131
            48  S2a S    28.6766  -27.4552
            49  C5a C    29.7898  -26.8192
            50  C1c C    30.9518  -27.4859
            51  O5a O    29.8476  -25.6082
            52  C1c C    32.1259  -26.8069
            53  C1a C    30.9578  -28.8436
            54  C6a C    33.3002  -27.4797
            55  O6a O    34.4683  -26.8009
            56  O6a O    33.3002  -28.8373
            57  O1a O    32.1231  -25.4100
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1 #Up
            53   52  54 1
            54   54  55 1
            55   54  56 2
            56    7   9 1
            57   10  12 1
            58   14  17 1
            59   52  57 1 #Down
///
ENTRY       C06028                      Compound
NAME        Mesaconyl-CoA
FORMULA     C26H40N7O19P3S
MASS        879.1313
REACTION    R03695 R05076
PATHWAY     ko00660  C5-Branched dibasic acid metabolism
DBLINKS     PubChem: 8300
            ChEBI: 27969
            3DMET: B05152
            NIKKAJI: J2.760.962G
ATOM        56
            1   N4y N    22.4006  -15.9614
            2   C1y C    21.8808  -18.1875
            3   C8y C    20.1562  -15.9614
            4   C8x C    22.4128  -14.6527
            5   C1y C    21.4832  -19.3984
            6   O2x O    20.8105  -17.4169
            7   C8y C    20.1562  -14.6527
            8   N5x N    19.0369  -16.6096
            9   N5x N    21.2875  -13.9982
            10  C1y C    20.1745  -19.3984
            11  O1a O    22.2415  -20.4258
            12  C1y C    19.7648  -18.1752
            13  C8y C    19.0369  -14.0105
            14  C8x C    17.9301  -15.9614
            15  O2b O    19.5140  -20.3097
            16  C1b C    18.5723  -17.7961
            17  N5x N    17.9301  -14.6527
            18  N1a N    19.0369  -12.7323
            19  P1b P    18.1564  -20.3035
            20  O2b O    16.8048  -18.6216
            21  O1c O    18.1081  -19.0742
            22  O1c O    16.8965  -20.3340
            23  O1c O    18.1441  -21.5999
            24  P1b P    14.7560  -18.6461
            25  O2c O    14.7560  -21.3616
            26  O1c O    14.7682  -17.3497
            27  O1c O    13.4658  -18.6278
            28  P1b P    14.7682  -23.9789
            29  O2b O    16.1016  -23.9544
            30  O1c O    14.7438  -25.5079
            31  O1c O    13.4718  -23.9667
            32  C1b C    17.2145  -23.3185
            33  C1d C    18.3275  -23.9544
            34  C1c C    19.4346  -23.3185
            35  C1a C    18.3093  -25.1042
            36  C1a C    18.3031  -22.6275
            37  C5a C    20.5414  -23.9544
            38  O1a O    19.4346  -22.0280
            39  N1b N    21.6605  -23.3185
            40  O5a O    20.5414  -25.2449
            41  C1b C    22.7736  -23.9544
            42  C1b C    23.8928  -23.3124
            43  C5a C    24.9997  -23.9544
            44  N1b N    26.1065  -23.3124
            45  O5a O    24.9997  -25.2449
            46  C1b C    27.2258  -23.9544
            47  C1b C    28.3389  -23.3124
            48  S2a S    29.4457  -23.9544
            49  C5a C    30.5588  -23.3185
            50  C2c C    31.7208  -23.9851
            51  O5a O    30.5466  -22.1075
            52  C2b C    32.8949  -23.3062
            53  C1a C    31.7268  -25.3428
            54  C6a C    34.0691  -23.9789
            55  O6a O    35.2372  -23.3002
            56  O6a O    34.0691  -25.3365
BOND        58
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   52  54 1
            54   54  55 1
            55   54  56 2
            56    7   9 1
            57   10  12 1
            58   14  17 1
///
ENTRY       C06029                      Compound
NAME        L-threo-3-Methylmalate
FORMULA     C5H8O5
MASS        148.0372
REACTION    R03694
PATHWAY     ko00660  C5-Branched dibasic acid metabolism
DBLINKS     PubChem: 8301
            3DMET: B01953
            NIKKAJI: J1.436.825F
ATOM        10
            1   C1c C     0.3276   -0.1862
            2   C1c C    -0.3241    0.1862
            3   C6a C     0.9759    0.1897
            4   C1a C     0.3241   -0.9379
            5   C6a C    -0.9724   -0.1897
            6   O1a O    -0.3276    0.9414
            7   O6a O     1.6276   -0.1862
            8   O6a O     0.9724    0.9448
            9   O6a O    -1.6241    0.1828
            10  O6a O    -0.9759   -0.9448
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
///
ENTRY       C06030                      Compound
NAME        Methyloxaloacetate
FORMULA     C5H6O5
MASS        146.0215
REACTION    R00995 R04269
PATHWAY     ko00660  C5-Branched dibasic acid metabolism
ENZYME      4.1.1.3
DBLINKS     PubChem: 8302
            ChEBI: 6885
            3DMET: B00888
            NIKKAJI: J2.760.963E
ATOM        10
            1   C1c C     0.3276   -0.1862
            2   C5a C    -0.3241    0.1862
            3   C6a C     0.9759    0.1897
            4   C1a C     0.3241   -0.9379
            5   C6a C    -0.9724   -0.1897
            6   O5a O    -0.3276    0.9414
            7   O6a O     1.6276   -0.1862
            8   O6a O     0.9724    0.9448
            9   O6a O    -1.6241    0.1828
            10  O6a O    -0.9759   -0.9448
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
///
ENTRY       C06031                      Compound
NAME        D-threo-3-Methylmalate
FORMULA     C5H8O5
MASS        148.0372
REACTION    R03897
PATHWAY     ko00660  C5-Branched dibasic acid metabolism
DBLINKS     PubChem: 8303
            ChEBI: 27736
            3DMET: B01954
            NIKKAJI: J1.773.645K
ATOM        10
            1   C1c C     0.3241   -0.1862
            2   C1c C    -0.3207    0.1862
            3   C6a C     0.9759    0.1897
            4   C1a C     0.3207   -0.9379
            5   C6a C    -0.9724   -0.1897
            6   O1a O    -0.3241    0.9414
            7   O6a O     1.6241   -0.1862
            8   O6a O     0.9690    0.9448
            9   O6a O    -1.6207    0.1828
            10  O6a O    -0.9759   -0.9448
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
///
ENTRY       C06032                      Compound
NAME        D-erythro-3-Methylmalate;
            (2R,3S)-3-Methylmalate
FORMULA     C5H8O5
MASS        148.0372
REACTION    R00994 R03898
PATHWAY     ko00290  Valine, leucine and isoleucine biosynthesis
            ko00660  C5-Branched dibasic acid metabolism
ENZYME      1.1.1.85
DBLINKS     PubChem: 8304
            ChEBI: 27394
            3DMET: B01955
            NIKKAJI: J883.007J
ATOM        10
            1   C1c C     0.3241   -0.1862
            2   C1c C    -0.3207    0.1862
            3   C6a C     0.9759    0.1897
            4   C1a C     0.3207   -0.9379
            5   C6a C    -0.9724   -0.1897
            6   O1a O    -0.3241    0.9414
            7   O6a O     1.6241   -0.1862
            8   O6a O     0.9690    0.9448
            9   O6a O    -1.6207    0.1828
            10  O6a O    -0.9759   -0.9448
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
///
ENTRY       C06033                      Compound
NAME        Parapyruvate;
            4-Hydroxy-4-methyl-2-oxoglutarate
FORMULA     C6H8O6
MASS        176.0321
REACTION    R00008 R03995 R05077 R05078
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00660  C5-Branched dibasic acid metabolism
ENZYME      4.1.3.17        4.2.1.-
DBLINKS     PubChem: 8305
            3DMET: B01956
            NIKKAJI: J2.369.061F
ATOM        12
            1   C1d C    24.7745  -20.2949
            2   C6a C    25.9915  -19.5968
            3   C1b C    23.5640  -19.6032
            4   O1a O    24.0634  -21.4991
            5   C1a C    25.4599  -21.4991
            6   O6a O    27.2020  -20.2949
            7   O6a O    25.9787  -18.1877
            8   C5a C    22.3534  -20.3014
            9   C6a C    21.1364  -19.6032
            10  O5a O    22.3406  -21.7105
            11  O6a O    19.9194  -20.2949
            12  O6a O    21.1299  -18.2006
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 2
///
ENTRY       C06034                      Compound
NAME        4-Hydroxy-4-methylglutamate
FORMULA     C6H11NO5
MASS        177.0637
REACTION    R05077
PATHWAY     ko00660  C5-Branched dibasic acid metabolism
DBLINKS     PubChem: 8306
            3DMET: B01957
            NIKKAJI: J2.369.635E
ATOM        12
            1   C1d C    -0.6000   -0.1103
            2   C6a C    -1.2552    0.2655
            3   C1b C     0.0517    0.2621
            4   C1a C    -0.2172   -0.7586
            5   O1a O    -0.9690   -0.7586
            6   O6a O    -1.9069   -0.1103
            7   O6a O    -1.2483    1.0241
            8   C1c C     0.7034   -0.1138
            9   C6a C     1.3586    0.2621
            10  N1a N     0.7103   -0.8724
            11  O6a O     2.0138   -0.1103
            12  O6a O     1.3621    1.0172
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 1
            9     8  10 1 #Up
            10    9  11 1
            11    9  12 2
///
ENTRY       C06035                      Compound
NAME        4-Methylene-2-oxoglutarate;
            2-Methylidene-4-oxopentanedioic acid;
            4-Carboxy-2-oxo-4-pentenoate
FORMULA     C6H6O5
MASS        158.0215
REACTION    R02713 R04488 R05078 R05079
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00660  C5-Branched dibasic acid metabolism
ENZYME      3.7.1.-         4.2.1.-
DBLINKS     PubChem: 8307
            3DMET: B00889
            NIKKAJI: J2.366.162D
ATOM        11
            1   C2c C    27.6022  -22.3707
            2   C6a C    28.8209  -21.6780
            3   C1b C    26.3837  -21.6780
            4   C2a C    27.5959  -23.7689
            5   O6a O    30.0396  -22.3643
            6   O6a O    28.8272  -20.2733
            7   C5a C    25.1778  -22.3643
            8   C6a C    23.9591  -21.6652
            9   O5a O    25.1713  -23.7626
            10  O6a O    22.7469  -22.3643
            11  O6a O    23.9654  -20.2604
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 2
///
ENTRY       C06036                      Compound
NAME        Trigalactosyl-diacylglycerol;
            TGDG;
            Gal-alpha1->6Gal-alpha1->6Galii-beta1->3acyl2Gro;
            Galalpha1->6Galalpha1->6Galiibeta1->3acyl2Gro;
            1,2-Diacyl-3-O-(alpha-D-galactosyl(1->6)-O-alpha-D-galactosyl(1->6)-
            O-beta-D-galactosyl)-sn-glycerol;
            3-[alpha-D-Galactosyl-(1->6)-alpha-D-galactosyl-(1->6)-beta-D-
            galactosyl]-1,2-diacyl-sn-glycerol
FORMULA     C23H36O20R2
REMARK
REACTION    R05080
DBLINKS     PubChem: 8308
ATOM        45
            1   C1y C    36.8183  -24.4820
            2   O2x O    35.6056  -23.7787
            3   O2a O    38.0184  -23.7722
            4   C1y C    36.8183  -25.8818
            5   C1y C    34.3861  -24.4820
            6   C1b C    39.2313  -23.0820
            7   C1y C    35.6056  -26.5786
            8   O1a O    37.7151  -27.0044
            9   C1b C    33.1798  -23.7787
            10  C1y C    34.3861  -25.8818
            11  C1y C    40.4377  -23.7787
            12  O1a O    35.5927  -27.9786
            13  O2a O    31.9668  -24.4755
            14  O1a O    33.1798  -26.5722
            15  O2x O    41.6570  -23.0820
            16  C1y C    40.4377  -25.1787
            17  C1y C    30.7668  -25.1787
            18  C1y C    42.8699  -23.7787
            19  C1y C    41.6570  -25.8818
            20  O1a O    39.2313  -25.8755
            21  O2x O    29.5541  -24.4820
            22  C1y C    30.7668  -26.5786
            23  C1y C    42.8699  -25.1787
            24  O2a O    44.0634  -23.0754
            25  O1a O    41.6570  -27.2819
            26  C1y C    28.3475  -25.1787
            27  C1y C    29.5541  -27.2819
            28  O1a O    31.7023  -27.7206
            29  O1a O    44.0634  -25.8818
            30  C1b C    45.2699  -22.3723
            31  C1y C    28.3475  -26.5786
            32  C1b C    27.1282  -24.4820
            33  O1a O    29.5412  -28.6819
            34  C1c C    45.2699  -20.9852
            35  O1a O    27.1282  -27.2755
            36  O1a O    25.9218  -25.1722
            37  C1b C    46.4763  -20.2819
            38  O7a O    44.0570  -20.2819
            39  O7a O    46.4763  -18.8885
            40  C7a C    44.0504  -18.8821
            41  C7a C    47.6827  -18.1917
            42  O6a O    42.8377  -18.1852
            43  R   R    45.2570  -18.1788
            44  O6a O    47.6827  -16.7983
            45  R   R    48.8892  -18.8885
BOND        47
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1 #Up
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1
            13   10  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   17  13 1 #Down
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   22  27 1
            27   22  28 1 #Down
            28   23  29 1 #Down
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   27  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1
            36   34  37 1
            37   34  38 1 #Down
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 2
            42   40  43 1
            43   41  44 2
            44   41  45 1
            45    7  10 1
            46   19  23 1
            47   27  31 1
///
ENTRY       C06037                      Compound
NAME        Digalactosyl-diacylglycerol;
            DGDG;
            Gal-alpha1->6Gal-beta1->3acyl2Gro;
            Galalpha1->6Galbeta1->3acyl2Gro;
            1,2-Diacyl-3-O-(alpha-D-galactosyl(1->6)-O-beta-D-galactosyl)-sn-
            glycerol;
            3-[alpha-D-Galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-
            glycerol
FORMULA     C17H26O15R2
REMARK
REACTION    R04469 R04470 R04472 R05080
PATHWAY     ko00561  Glycerolipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.1.184       2.4.1.241       3.2.1.22
DBLINKS     PubChem: 8309
            ChEBI: 28396
            LIPIDMAPS: LMGL0501AD00
ATOM        34
            1   C1y C    27.2010  -22.7672
            2   O2x O    28.4136  -22.0676
            3   C1b C    26.0001  -22.0676
            4   C1y C    27.2010  -24.1604
            5   C1y C    29.6261  -22.7672
            6   O2a O    24.7877  -22.7612
            7   C1y C    28.4136  -24.8599
            8   O1a O    26.0001  -24.8483
            9   C1y C    29.6261  -24.1604
            10  O2a O    30.8154  -22.0617
            11  C1y C    23.5926  -23.4608
            12  O1a O    28.4136  -26.4864
            13  O1a O    30.8154  -24.8599
            14  C1b C    32.0222  -21.3621
            15  O2x O    22.3858  -22.7672
            16  C1y C    23.5926  -24.8599
            17  C1c C    32.0222  -19.9748
            18  C1y C    21.1791  -23.4608
            19  C1y C    22.3858  -25.5538
            20  O1a O    24.4903  -25.9850
            21  C1b C    33.2172  -19.2810
            22  O7a O    30.8095  -19.2810
            23  C1y C    21.1791  -24.8599
            24  C1b C    19.9665  -22.7672
            25  O1a O    22.3683  -26.9470
            26  O7a O    33.2172  -17.8936
            27  C7a C    30.8038  -17.8819
            28  O1a O    19.9665  -25.5478
            29  O1a O    18.7597  -23.4551
            30  C7a C    34.4240  -17.1940
            31  O6a O    29.5911  -17.1882
            32  R   R    31.9988  -17.1823
            33  O6a O    34.4240  -15.8124
            34  R   R    35.6190  -17.8936
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Down
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1 #Down
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   22  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   26  30 1
            30   27  31 2
            31   27  32 1
            32   30  33 2
            33   30  34 1
            34    7   9 1
            35   19  23 1
///
ENTRY       C06038                      Compound
NAME        Acyl1-monogalactosyl-diacylglycerol;
            Acylmono-beta-D-galactosyldiacylglycerol;
            acyl1->6Gal-beta1->3acyl2Gro;
            acyl1->6Galbeta1->3acyl2Gro;
            1,2-Diacyl-3-O-(acyl(1->6)-O-beta-D-galactosyl)-sn-glycerol
FORMULA     C12H15O11R3
REMARK
REACTION    R04474
PATHWAY     ko00561  Glycerolipid metabolism
ENZYME      2.3.1.134
DBLINKS     PubChem: 8310
            LIPIDMAPS: LMGL0501AE00
ATOM        26
            1   C1y C    27.7841  -23.1113
            2   O2x O    26.5652  -22.4114
            3   C1y C    27.7841  -24.5110
            4   O2a O    28.9855  -22.3998
            5   C1y C    25.3463  -23.1113
            6   C1y C    26.5652  -25.2167
            7   O1a O    28.9855  -25.2167
            8   C1b C    30.1870  -21.6999
            9   C1y C    25.3463  -24.5110
            10  C1b C    24.1332  -22.4114
            11  O1a O    26.5535  -26.6164
            12  C1c C    30.1870  -20.3061
            13  O1a O    24.1332  -25.2109
            14  O7a O    22.9143  -23.0996
            15  C1b C    31.4000  -19.6005
            16  O7a O    28.9797  -19.6005
            17  C7a C    21.7070  -22.3998
            18  O7a O    31.4000  -18.2065
            19  C7a C    28.9681  -18.1948
            20  O6a O    21.6954  -20.9943
            21  R   R    20.4822  -23.0939
            22  C7a C    32.6073  -17.5066
            23  O6a O    27.7491  -17.5008
            24  R   R    30.1753  -17.4949
            25  O6a O    32.6073  -16.1128
            26  R   R    33.8205  -18.2065
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   12  15 1
            15   12  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 2
            23   19  24 1
            24   22  25 2
            25   22  26 1
            26    6   9 1
///
ENTRY       C06040                      Compound
NAME        Diglucosyl-diacylglycerol;
            Glc-beta1->6Glc-beta1->3acyl2Gro;
            Glcbeta1->6Glcbeta1->3acyl2Gro;
            1,2-Diacyl-3-O-(beta-D-glucopyranosyl(1->6)-O-beta-D-
            glucopyranosyl)-sn-glycerol
FORMULA     C17H26O15R2
REMARK
REACTION    R04377 R05081
PATHWAY     ko00561  Glycerolipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.4.1.-         2.7.8.20
DBLINKS     PubChem: 8311
            LIPIDMAPS: LMGL0501AF00
ATOM        34
            1   C1y C    22.1906  -20.2768
            2   O2x O    23.4030  -19.5773
            3   C1b C    20.9780  -19.5773
            4   C1y C    22.1906  -21.6758
            5   C1y C    24.6155  -20.2827
            6   O2a O    20.0338  -20.2244
            7   C1y C    23.4030  -22.3810
            8   O1a O    20.9780  -22.3810
            9   C1y C    24.6212  -21.6758
            10  O2a O    25.8338  -19.5832
            11  C1y C    18.8038  -21.1396
            12  O1a O    23.4030  -23.7859
            13  O1a O    25.8338  -22.3810
            14  C1b C    25.8338  -18.1782
            15  O2x O    17.5971  -20.4342
            16  C1y C    18.8038  -22.5443
            17  C1c C    27.0521  -17.4670
            18  C1y C    16.3790  -21.1396
            19  C1y C    17.5971  -23.2379
            20  O1a O    20.0104  -23.2379
            21  C1b C    27.0521  -16.0565
            22  O7a O    28.2644  -18.1782
            23  C1y C    16.3790  -22.5443
            24  C1b C    15.1607  -20.4342
            25  O1a O    17.5971  -24.6428
            26  O7a O    28.2644  -15.3511
            27  C7a C    28.2644  -19.5832
            28  O1a O    15.1607  -23.2379
            29  O1a O    13.9481  -21.1396
            30  C7a C    29.4944  -16.0565
            31  O6a O    27.0521  -20.2827
            32  R   R    29.4944  -20.2827
            33  O6a O    29.4944  -17.4670
            34  R   R    30.7068  -15.3511
BOND        35
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1 #Up
            22   18  23 1
            23   18  24 1 #Up
            24   19  25 1 #Up
            25   21  26 1
            26   22  27 1
            27   23  28 1 #Down
            28   24  29 1
            29   26  30 1
            30   27  31 2
            31   27  32 1
            32   30  33 2
            33   30  34 1
            34    7   9 1
            35   19  23 1
///
ENTRY       C06041                      Compound
NAME        Glycerophosphoglycoglycerolipid;
            (sn-Gro-1-P)->6Glc-beta1->6Glc-alpha1->3acyl2Gro;
            (sn-Gro-1-P)->6Glcbeta1->6Glcalpha1->3acyl2Gro
FORMULA     C20H33O20PR2
REACTION    R05081
PATHWAY     ko00561  Glycerolipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.8.20
DBLINKS     PubChem: 8312
ATOM        43
            1   C1y C    34.0423  -18.6258
            2   C1y C    34.0423  -17.2366
            3   O1a O    35.2463  -19.3203
            4   C1y C    32.8385  -19.3203
            5   O2x O    32.8385  -16.5421
            6   O2a O    35.2463  -16.5421
            7   C1y C    31.6346  -18.6258
            8   O1a O    32.8385  -20.7095
            9   C1y C    31.6346  -17.2366
            10  C1b C    36.4502  -17.2366
            11  O1a O    30.4306  -19.3203
            12  C1b C    30.4306  -16.5421
            13  C1c C    37.6542  -16.4957
            14  C1b C    38.8582  -17.2366
            15  O7a O    37.6780  -15.1067
            16  O7a O    40.0156  -16.4957
            17  C7a C    38.8118  -14.4120
            18  C7a C    41.2196  -17.1903
            19  O6a O    38.8118  -13.0230
            20  R   R    40.0156  -15.1067
            21  O6a O    42.4235  -16.4957
            22  R   R    41.2196  -18.5794
            23  O2a O    29.1804  -17.1903
            24  C1y C    27.9765  -17.8849
            25  O2x O    26.7726  -17.1441
            26  C1y C    27.9765  -19.2740
            27  C1y C    25.5686  -17.8386
            28  C1y C    26.7726  -19.9223
            29  O1a O    28.8559  -20.2932
            30  C1y C    25.5686  -19.2278
            31  C1b C    24.3648  -17.1441
            32  O1a O    26.7263  -21.3577
            33  O1a O    24.3648  -19.9223
            34  O2b O    23.0605  -18.3438
            35  P1b P    21.6697  -18.3645
            36  O2b O    20.2733  -18.3852
            37  O1c O    21.6374  -16.9682
            38  O1c O    21.6788  -19.7553
            39  C1b C    19.0784  -19.1044
            40  C1c C    17.8745  -18.4267
            41  C1b C    16.6794  -19.1457
            42  O1a O    17.8479  -17.0361
            43  O1a O    15.4699  -18.4682
BOND        44
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    7  11 1 #Down
            11    9  12 1 #Up
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 2
            21   18  22 1
            22    7   9 1
            23   12  23 1
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1
            30   27  31 1 #Up
            31   28  32 1 #Up
            32   30  33 1 #Down
            33   28  30 1
            34   24  23 1 #Up
            35   34  35 1
            36   35  36 1
            37   35  37 1
            38   35  38 2
            39   36  39 1
            40   39  40 1
            41   40  41 1
            42   40  42 1 #Down
            43   41  43 1
            44   31  34 1
///
ENTRY       C06042                      Compound
NAME        Lipoteichoic acid;
            (sn-Gro-1-P)25->6Glc-alpha1->2Glc-alpha1->3acyl2Gro
FORMULA     C92H201O140P25R2
DBLINKS     PubChem: 8313
ATOM        259
            1   O2b O    32.5167   -9.7333
            2   C1b C    29.9935  -10.0917
            3   O2b O    30.7414   -9.7375
            4   P1b P    31.6518   -9.7334
            5   O1c O    31.6519  -10.4937
            6   O1c O    31.6928   -8.9696
            7   C1c C    29.2478   -9.7375
            8   O1a O    29.2384   -8.9500
            9   C1b C    28.4917  -10.0917
            10  O2b O    27.6272   -9.6959
            11  C1b C    25.0958  -10.0624
            12  O2b O    25.8395   -9.7042
            13  P1b P    26.7580   -9.6958
            14  O1c O    26.7665  -10.4520
            15  O1c O    26.7992   -8.9406
            16  C1c C    24.3500   -9.7042
            17  O1a O    24.3447   -8.9167
            18  C1b C    23.6023  -10.0624
            19  O2b O    22.7335   -9.6582
            20  C1b C    20.1981  -10.0249
            21  O2b O    20.9500   -9.6583
            22  P1b P    21.8687   -9.6542
            23  O1c O    21.8688  -10.4228
            24  O1c O    21.9015   -8.9029
            25  C1c C    19.4397   -9.6583
            26  O1a O    19.4428   -8.8834
            27  C1b C    18.6937  -10.0249
            28  O2b O    17.8376   -9.6291
            29  C1b C    15.3061   -9.9875
            30  O2b O    16.0497   -9.6292
            31  P1b P    16.9725   -9.6332
            32  O1c O    16.9727  -10.3811
            33  O1c O    17.0012   -8.8655
            34  C1c C    14.5603   -9.6292
            35  O1a O    14.5550   -8.8501
            36  C1b C    13.8082   -9.9875
            37  O2b O    12.9440   -9.5833
            38  C1b C    10.4126   -9.9541
            39  O2b O    11.1562   -9.5874
            40  P1b P    12.0748   -9.5833
            41  O1c O    12.0748  -10.3477
            42  O1c O    12.1159   -8.8322
            43  C1c C     9.6542   -9.5874
            44  O1a O     9.6530   -8.8042
            45  C1b C     8.9147   -9.9541
            46  O2b O     8.0586   -9.5499
            47  C1b C     5.5231   -9.9125
            48  O2b O     6.2667   -9.5500
            49  P1b P     7.1811   -9.5500
            50  O1c O     7.1813  -10.3186
            51  O1c O     7.2180   -8.7904
            52  C1c C     4.7773   -9.5500
            53  O1a O     4.7636   -8.7751
            54  C1b C     4.0250   -9.9166
            55  O2b O     3.1480   -9.5208
            56  C1b C     0.6332   -9.8834
            57  O2b O     1.3728   -9.5249
            58  P1b P     2.2873   -9.5208
            59  O1c O     2.2916  -10.2769
            60  O1c O     2.3199   -8.7612
            61  C1c C    -0.1209   -9.5249
            62  C1b C    -0.8685   -9.8834
            63  O2b O    -1.7331   -9.4791
            64  C1b C    -4.2772   -9.8501
            65  O2b O    -3.5211   -9.4917
            66  C1c C    -5.0166   -9.4917
            67  C1b C    -5.7561   -9.8501
            68  P1b P    -2.6064   -9.4833
            69  O1a O    -5.0166   -8.7666
            70  O1c O    -2.6021  -10.2520
            71  O1c O    -2.5695   -8.7321
            72  O1a O    -0.1206   -8.7166
            73  O1a O    -6.5127   -9.4917
            74  O2b O    32.5187  -12.7291
            75  C1b C    29.9914  -13.1000
            76  O2b O    30.7393  -12.7333
            77  P1b P    31.6495  -12.7333
            78  O1c O    31.6538  -13.4935
            79  O1c O    31.6823  -11.9696
            80  C1c C    29.2456  -12.7333
            81  C1b C    28.4978  -13.1000
            82  O2b O    27.6208  -12.6958
            83  C1b C    25.0978  -13.0625
            84  O2b O    25.8415  -12.7041
            85  P1b P    26.7517  -12.6999
            86  O1c O    26.7560  -13.4519
            87  O1c O    26.7928  -11.9364
            88  C1c C    24.3436  -12.7041
            89  C1b C    23.6001  -13.0625
            90  O2b O    22.7398  -12.6584
            91  C1b C    20.2042  -13.0207
            92  O2b O    20.9519  -12.6625
            93  P1b P    21.8665  -12.6625
            94  O1c O    21.8666  -13.4186
            95  O1c O    21.8992  -11.9030
            96  C1c C    19.4583  -12.6625
            97  C1b C    18.7038  -13.0249
            98  O2b O    17.8312  -12.6208
            99  C1b C    15.3080  -12.9916
            100 O2b O    16.0559  -12.6292
            101 P1b P    16.9621  -12.6249
            102 O1c O    16.9705  -13.3895
            103 O1c O    17.0032  -11.8656
            104 C1c C    14.5581  -12.6292
            105 C1b C    13.8102  -12.9916
            106 O2b O    12.9458  -12.5833
            107 C1b C    10.4103  -12.9583
            108 O2b O    11.1582  -12.5874
            109 P1b P    12.0725  -12.5833
            110 O1c O    12.0727  -13.3478
            111 O1c O    12.1178  -11.8321
            112 C1c C     9.6603  -12.5874
            113 C1b C     8.9167  -12.9583
            114 O2b O     8.0479  -12.5542
            115 C1b C     5.5251  -12.9208
            116 O2b O     6.2687  -12.5583
            117 P1b P     7.1831  -12.5542
            118 O1c O     7.1874  -13.3186
            119 O1c O     7.2201  -11.7905
            120 C1c C     4.7667  -12.5583
            121 C1b C     4.0229  -12.9249
            122 O2b O     3.1542  -12.5209
            123 C1b C     0.6187  -12.8916
            124 O2b O     1.3747  -12.5250
            125 P1b P     2.2850  -12.5209
            126 O1c O     2.2976  -13.2770
            127 O1c O     2.3303  -11.7613
            128 C1c C    -0.1271  -12.5250
            129 C1b C    -0.8667  -12.8916
            130 O2b O    -1.7436  -12.4750
            131 O2b O    -3.5231  -12.4917
            132 P1b P    -2.6127  -12.4833
            133 O1c O    -2.6127  -13.2436
            134 O1c O    -2.5716  -11.7279
            135 O1a O    -0.1276  -11.8083
            136 O1a O     4.7686  -11.8375
            137 O1a O     9.6597  -11.8791
            138 O1a O    14.5575  -11.9167
            139 O1a O    19.4566  -11.9417
            140 O1a O    24.3431  -11.9834
            141 O1a O    29.2451  -12.0167
            142 C1b C    32.9500  -11.9750
            143 C1c C    32.5167  -11.2292
            144 C1b C    32.9500  -10.4792
            145 O1a O    31.6958  -11.2302
            146 C1b C    -3.9356  -13.2000
            147 C1c C    -3.5273  -13.9125
            148 C1b C    -3.9398  -14.6209
            149 O2b O    -3.5314  -15.3292
            150 C1y C    39.0991  -13.5264
            151 C1y C    39.0991  -12.8429
            152 O2a O    39.8323  -13.8692
            153 C1y C    38.3705  -13.8680
            154 O2x O    38.3705  -12.5014
            155 O2a O    39.8294  -12.4890
            156 C1y C    39.8293  -14.5444
            157 C1y C    37.6336  -13.5264
            158 O1a O    38.3669  -14.5597
            159 C1y C    37.6336  -12.8429
            160 C1b C    40.5626  -12.8388
            161 O2x O    39.0914  -14.8847
            162 C1y C    40.5821  -14.8835
            163 O1a O    36.8961  -13.8639
            164 C1b C    36.8961  -12.5014
            165 C1c C    41.2917  -12.4807
            166 C1y C    39.0897  -15.5682
            167 C1y C    40.5804  -15.5712
            168 O1a O    41.3081  -14.5575
            169 O1a O    36.9175  -11.8385
            170 C1b C    42.0253  -12.8389
            171 O7a O    41.2918  -11.8098
            172 C1y C    39.8300  -15.9113
            173 C1b C    38.3557  -15.9087
            174 O1a O    41.3125  -15.9085
            175 O7a O    42.7544  -12.4807
            176 C7a C    42.0127  -11.4640
            177 O1a O    39.8328  -16.6304
            178 O2b O    37.6237  -15.5721
            179 C7a C    43.4918  -12.8263
            180 O6a O    42.0084  -10.7723
            181 R   R    42.7461  -11.7972
            182 P1b P    36.7695  -15.5721
            183 O6a O    44.2127  -12.4808
            184 R   R    43.4835  -13.5056
            185 O2b O    35.9209  -15.5682
            186 O1c O    36.7653  -14.8844
            187 O1c O    36.7653  -16.2511
            188 C1b C    35.1086  -15.9390
            189 O2b O    32.5103  -15.5709
            190 C1b C    29.9789  -15.9376
            191 O2b O    30.7309  -15.5876
            192 P1b P    31.6453  -15.5835
            193 O1c O    31.6496  -16.3395
            194 O1c O    31.6823  -14.8155
            195 C1c C    29.2249  -15.5876
            196 O1a O    29.2237  -14.7959
            197 C1b C    28.4937  -15.9376
            198 O2b O    27.6166  -15.5334
            199 C1b C    25.0937  -15.9083
            200 O2b O    25.8290  -15.5418
            201 P1b P    26.7476  -15.5334
            202 O1c O    26.7477  -16.3018
            203 O1c O    26.7844  -14.7738
            204 C1c C    24.3352  -15.5418
            205 O1a O    24.3342  -14.7667
            206 C1b C    23.5917  -15.9083
            207 O2b O    22.7188  -15.5083
            208 C1b C    20.1999  -15.8666
            209 O2b O    20.9352  -15.5084
            210 P1b P    21.8540  -15.5083
            211 O1c O    21.8625  -16.2603
            212 O1c O    21.8951  -14.7447
            213 C1c C    19.4541  -15.5084
            214 O1a O    19.4323  -14.7208
            215 C1b C    18.7039  -15.8667
            216 O2b O    17.8353  -15.4667
            217 C1b C    15.3039  -15.8250
            218 O2b O    16.0434  -15.4792
            219 P1b P    16.9538  -15.4667
            220 O1c O    16.9621  -16.2311
            221 O1c O    16.9906  -14.7114
            222 C1c C    14.5540  -15.4792
            223 O1a O    14.5487  -14.6917
            224 C1b C    13.7977  -15.8250
            225 O2b O    12.9333  -15.4333
            226 C1b C    10.4061  -15.7916
            227 O2b O    11.1540  -15.4416
            228 P1b P    12.0684  -15.4333
            229 O1c O    12.0685  -16.1978
            230 O1c O    12.0971  -14.6738
            231 C1c C     9.6604  -15.4416
            232 O1a O     9.6550  -14.6583
            233 C1b C     8.9084  -15.7916
            234 O2b O     8.0438  -15.3958
            235 C1b C     5.5084  -15.7624
            236 O2b O     6.2562  -15.4082
            237 P1b P     7.1705  -15.3999
            238 O1c O     7.1707  -16.1519
            239 O1c O     7.2117  -14.6405
            240 C1c C     4.7626  -15.4082
            241 O1a O     4.7573  -14.6167
            242 C1b C     4.0187  -15.7625
            243 O2b O     3.1417  -15.3584
            244 C1b C     0.6187  -15.7207
            245 O2b O     1.3663  -15.3749
            246 P1b P     2.2767  -15.3666
            247 O1c O     2.2768  -16.1228
            248 O1c O     2.3136  -14.6030
            249 C1c C    -0.1313  -15.3749
            250 C1b C    -0.8832  -15.7207
            251 O2b O    -1.7478  -15.3166
            252 P1b P    -2.6085  -15.3292
            253 O1c O    -2.6085  -16.0895
            254 O1c O    -2.5758  -14.5654
            255 O1a O    -0.1352  -14.5583
            256 C1b C    33.3874  -15.9709
            257 C1c C    34.2397  -15.5348
            258 O1a O    34.2106  -14.8653
            259 O1a O    -2.7064  -13.9143
BOND        260
            1   120 136 1 #Up
            2   112 137 1 #Up
            3   104 138 1 #Up
            4    96 139 1 #Up
            5    88 140 1 #Up
            6    80 141 1 #Up
            7    75  76 1
            8    75  80 1
            9    76  77 1
            10   77  74 1
            11   77  78 2
            12   77  79 1
            13   81  80 1
            14   81  82 1
            15   83  84 1
            16   83  88 1
            17   84  85 1
            18   85  82 1
            19   85  86 2
            20   85  87 1
            21   89  88 1
            22   89  90 1
            23   66  69 1 #Down
            24   74 142 1
            25   68  70 2
            26  142 143 1
            27   68  71 1
            28  143 144 1
            29  144   1 1
            30   61  72 1 #Down
            31  143 145 1 #Up
            32   67  73 1
            33  131 146 1
            34  146 147 1
            35    2   3 1
            36  147 148 1
            37    2   7 1
            38  148 149 1
            39    3   4 1
            40    4   1 1
            41    4   5 2
            42    4   6 1
            43    7   8 1 #Down
            44    9   7 1
            45    9  10 1
            46   11  12 1
            47   11  16 1
            48   12  13 1
            49   13  10 1
            50   13  14 2
            51   13  15 1
            52   16  17 1 #Down
            53   18  16 1
            54   18  19 1
            55   20  21 1
            56   20  25 1
            57   21  22 1
            58   22  19 1
            59   22  23 2
            60   22  24 1
            61   25  26 1 #Down
            62   27  25 1
            63   27  28 1
            64   29  30 1
            65   29  34 1
            66   30  31 1
            67   31  28 1
            68   31  32 2
            69   31  33 1
            70   34  35 1 #Down
            71   36  34 1
            72   36  37 1
            73   38  39 1
            74   38  43 1
            75   39  40 1
            76   40  37 1
            77   40  41 2
            78   40  42 1
            79   43  44 1 #Down
            80   45  43 1
            81   45  46 1
            82   47  48 1
            83   47  52 1
            84   48  49 1
            85   49  46 1
            86   49  50 2
            87   49  51 1
            88   52  53 1 #Down
            89   54  52 1
            90   54  55 1
            91   56  57 1
            92   56  61 1
            93   57  58 1
            94   58  55 1
            95   58  59 2
            96   58  60 1
            97   62  61 1
            98   62  63 1
            99   64  65 1
            100  64  66 1
            101  66  67 1
            102  65  68 1
            103  68  63 1
            104  91  92 1
            105  91  96 1
            106  92  93 1
            107  93  90 1
            108  93  94 2
            109  93  95 1
            110  97  96 1
            111  97  98 1
            112  99 100 1
            113  99 104 1
            114 100 101 1
            115 101  98 1
            116 101 102 2
            117 101 103 1
            118 105 104 1
            119 105 106 1
            120 107 108 1
            121 107 112 1
            122 108 109 1
            123 109 106 1
            124 109 110 2
            125 109 111 1
            126 113 112 1
            127 113 114 1
            128 115 116 1
            129 115 120 1
            130 116 117 1
            131 117 114 1
            132 117 118 2
            133 117 119 1
            134 121 120 1
            135 121 122 1
            136 123 124 1
            137 123 128 1
            138 124 125 1
            139 125 122 1
            140 125 126 2
            141 125 127 1
            142 129 128 1
            143 129 130 1
            144 131 132 1
            145 132 130 1
            146 132 133 2
            147 132 134 1
            148 171 176 1
            149 213 214 1 #Down
            150 172 177 1 #Down
            151 215 213 1
            152 173 178 1
            153 215 216 1
            154 175 179 1
            155 176 180 2
            156 217 218 1
            157 217 222 1
            158 176 181 1
            159 218 219 1
            160 219 216 1
            161 178 182 1
            162 219 220 2
            163 179 183 2
            164 219 221 1
            165 179 184 1
            166 182 185 1
            167 222 223 1 #Down
            168 182 186 1
            169 224 222 1
            170 182 187 2
            171 224 225 1
            172 185 188 1
            173 157 159 1
            174 226 227 1
            175 226 231 1
            176 167 172 1
            177 227 228 1
            178 228 225 1
            179 228 229 2
            180 150 151 1
            181 228 230 1
            182 256 189 1
            183 150 152 1 #Down
            184 231 232 1 #Down
            185 150 153 1
            186 233 231 1
            187 190 191 1
            188 233 234 1
            189 190 195 1
            190 151 154 1
            191 235 236 1
            192 235 240 1
            193 191 192 1
            194 236 237 1
            195 237 234 1
            196 192 189 1
            197 237 238 2
            198 151 155 1 #Down
            199 237 239 1
            200 192 193 2
            201 156 152 1 #Down
            202 240 241 1 #Down
            203 192 194 1
            204 242 240 1
            205 153 157 1
            206 242 243 1
            207 153 158 1 #Up
            208 195 196 1 #Down
            209 244 245 1
            210 244 249 1
            211 154 159 1
            212 245 246 1
            213 246 243 1
            214 197 195 1
            215 246 247 2
            216 155 160 1
            217 246 248 1
            218 197 198 1
            219 156 161 1
            220 250 249 1
            221 156 162 1
            222 250 251 1
            223 199 200 1
            224 199 204 1
            225 157 163 1 #Down
            226 149 252 1
            227 252 251 1
            228 200 201 1
            229 252 253 2
            230 201 198 1
            231 252 254 1
            232 159 164 1 #Up
            233 249 255 1 #Down
            234 201 202 2
            235 160 165 1
            236 201 203 1
            237 161 166 1
            238 162 167 1
            239 204 205 1 #Down
            240 162 168 1 #Down
            241 206 204 1
            242 164 169 1
            243 206 207 1
            244 165 170 1
            245 165 171 1
            246 208 209 1
            247 208 213 1
            248 166 172 1
            249 209 210 1
            250 210 207 1
            251 166 173 1 #Up
            252 210 211 2
            253 167 174 1 #Up
            254 210 212 1
            255 256 257 1
            256 257 188 1
            257 170 175 1
            258 257 258 1 #Down
            259 128 135 1 #Up
            260 147 259 1 #Down
///
ENTRY       C06043                      Compound
NAME        D-Alanyl-lipoteichoic acid;
            (D-Ala1->2Gro-1-P)25->6Glc-alpha1->2Glc-alpha1->3acyl2Gro
FORMULA     C167H326N25O165P25R2
DBLINKS     PubChem: 8314
ATOM        384
            1   C1b C    36.5464  -15.2105
            2   C1c C    36.1683  -13.5074
            3   O7a O    35.3768  -13.4882
            4   C1b C    36.5773  -11.8234
            5   C7a C    34.5846  -13.4552
            6   C1c C    34.2060  -12.7434
            7   O6a O    34.1591  -14.1507
            8   C1a C    34.6311  -12.0521
            9   N1a N    33.4148  -12.7146
            10  C1c C     0.8474  -19.0515
            11  O7a O     1.6431  -19.0490
            12  C7a C     2.4348  -19.0539
            13  C1c C     2.8421  -18.3649
            14  O6a O     2.8107  -19.7646
            15  C1a C     2.4578  -17.6582
            16  N1a N     3.6336  -18.3825
            17  C1b C     0.4375  -20.7083
            18  C1b C     0.4333  -17.3875
            19  O2b O     1.7315  -22.0527
            20  C1y C    36.8542  -19.4037
            21  C1y C    36.8657  -18.6038
            22  O2a O    37.5439  -19.8146
            23  C1y C    36.1365  -19.7896
            24  O2x O    36.1635  -18.2022
            25  O2a O    37.5681  -18.2219
            26  C1y C    37.5379  -20.6066
            27  C1y C    35.4470  -19.3798
            28  O1a O    36.1297  -20.6227
            29  C1y C    35.4585  -18.5840
            30  C1b C    38.2581  -18.6234
            31  O2x O    36.8237  -20.9825
            32  C1y C    38.2265  -21.0095
            33  O1a O    34.7331  -19.7698
            34  C1b C    34.8879  -17.9854
            35  C1c C    38.9723  -18.2333
            36  C1y C    36.8105  -21.7783
            37  C1y C    38.2133  -21.8053
            38  O1a O    38.9581  -20.6478
            39  O1a O    35.5917  -17.3459
            40  C1b C    39.6623  -18.6390
            41  O7a O    38.9753  -17.4406
            42  C1y C    37.5074  -22.1938
            43  O1a O    39.0689  -22.1400
            44  O7a O    40.3681  -18.2488
            45  C7a C    39.6810  -17.0552
            46  O1a O    37.4863  -22.9836
            47  C7a C    41.0621  -18.6587
            48  O6a O    39.6924  -16.2593
            49  R   R    40.3794  -17.4532
            50  O6a O    41.7679  -18.2643
            51  R   R    41.0424  -19.4502
            52  C1b C    36.1000  -22.1708
            53  O2b O    35.3235  -21.7547
            54  P1b P    34.5663  -21.7569
            55  O2b O    33.6955  -21.7564
            56  O1c O    34.5669  -20.9610
            57  O1c O    34.5658  -22.4819
            58  C1b C    32.9953  -22.1601
            59  C1c C    32.2998  -21.7595
            60  O7a O    32.2962  -20.9678
            61  C7a C    32.3001  -20.1680
            62  C1c C    31.6064  -19.7699
            63  O6a O    33.0103  -19.7953
            64  C1a C    30.9000  -20.1551
            65  N1a N    31.6187  -18.9700
            66  C1b C    31.5349  -22.2141
            67  O2b O    30.7506  -21.8003
            68  P1b P    29.9977  -21.8025
            69  O2b O    29.1269  -21.8020
            70  O1c O    29.9983  -21.0066
            71  O1c O    29.9972  -22.5234
            72  C1b C    28.4307  -22.2057
            73  C1c C    27.7311  -21.8051
            74  O7a O    27.7275  -21.0092
            75  C7a C    27.7356  -20.2177
            76  C1c C    27.0418  -19.8113
            77  O6a O    28.4415  -19.8409
            78  C1a C    26.3398  -20.2007
            79  N1a N    27.0583  -19.0156
            80  C1b C    26.9724  -22.2558
            81  O2b O    26.1881  -21.8420
            82  P1b P    25.4351  -21.8442
            83  O2b O    24.5602  -21.8437
            84  O1c O    25.4357  -21.0483
            85  O1c O    25.4346  -22.5650
            86  C1b C    23.8599  -22.2474
            87  C1c C    23.1644  -21.8468
            88  O7a O    23.1608  -21.0509
            89  C7a C    23.1731  -20.2593
            90  C1c C    22.4752  -19.8530
            91  O6a O    23.8791  -19.8784
            92  C1a C    21.7648  -20.2423
            93  N1a N    22.4875  -19.0531
            94  C1b C    22.4077  -22.2977
            95  O2b O    21.6234  -21.8839
            96  P1b P    20.8621  -21.8861
            97  O2b O    19.9914  -21.8856
            98  O1c O    20.8627  -21.0860
            99  O1c O    20.8616  -22.6069
            100 C1b C    19.2952  -22.2893
            101 C1c C    18.5955  -21.8845
            102 O7a O    18.5919  -21.0928
            103 C7a C    18.6000  -20.2971
            104 C1c C    17.9063  -19.8865
            105 O6a O    19.3061  -19.9161
            106 C1a C    17.2043  -20.2801
            107 N1a N    17.9269  -19.0909
            108 C1b C    17.8432  -22.3391
            109 O2b O    17.0590  -21.9211
            110 P1b P    16.3018  -21.9233
            111 O2b O    15.4310  -21.9228
            112 O1c O    16.3024  -21.1274
            113 O1c O    16.3013  -22.6525
            114 C1b C    14.7308  -22.3266
            115 C1c C    14.0352  -21.9259
            116 O7a O    14.0316  -21.1342
            117 C7a C    14.0397  -20.3427
            118 C1c C    13.3418  -19.9321
            119 O6a O    14.7458  -19.9575
            120 C1a C    12.6356  -20.3216
            121 N1a N    13.3583  -19.1365
            122 C1b C    13.2722  -22.3770
            123 O2b O    12.4921  -21.9632
            124 P1b P    11.7308  -21.9654
            125 O2b O    10.8600  -21.9649
            126 O1c O    11.7314  -21.1695
            127 O1c O    11.7303  -22.6904
            128 C1b C    10.1639  -22.3645
            129 C1c C     9.4643  -21.9680
            130 O7a O     9.4565  -21.1763
            131 C7a C     9.4688  -20.3848
            132 C1c C     8.7750  -19.9742
            133 O6a O    10.1789  -19.9996
            134 C1a C     8.0729  -20.3637
            135 N1a N     8.7915  -19.1786
            136 C1b C     8.7077  -22.4226
            137 O2b O     7.9276  -22.0089
            138 P1b P     7.1706  -22.0111
            139 O2b O     6.2955  -22.0106
            140 O1c O     7.1712  -21.2151
            141 O1c O     7.1701  -22.7319
            142 C1b C     5.5952  -22.4101
            143 C1c C     4.8998  -22.0137
            144 O7a O     4.8962  -21.2219
            145 C7a C     4.9084  -20.4263
            146 C1c C     4.2146  -20.0198
            147 O6a O     5.6144  -20.0452
            148 C1a C     3.5001  -20.4093
            149 N1a N     4.2269  -19.2201
            150 C1b C     4.1431  -22.4640
            151 O2b O     3.3631  -22.0545
            152 P1b P     2.6019  -22.0567
            153 O1c O     2.6025  -21.2607
            154 O1c O     2.6014  -22.7775
            155 O2b O    33.5544  -16.3321
            156 P1b P    34.3508  -16.3321
            157 O2b O    35.1675  -16.3249
            158 O1c O    34.3560  -15.5321
            159 O1c O    34.3666  -17.1238
            160 C1b C    32.8517  -16.7280
            161 C1c C    32.1499  -16.3277
            162 O2b O     1.7295  -15.9097
            163 P1b P     2.4866  -15.9158
            164 O2b O     3.3573  -15.9199
            165 O1c O     2.4901  -15.1159
            166 O1c O     2.4833  -16.6367
            167 C1b C     4.0514  -16.3231
            168 C1c C     4.7531  -15.9303
            169 O7a O     4.7609  -15.1346
            170 C7a C     4.7569  -14.3429
            171 C1c C     5.4529  -13.9401
            172 O6a O     4.0530  -13.9624
            173 C1a C     6.1528  -14.3332
            174 N1a N     5.4405  -13.1485
            175 C1b C     5.5095  -16.3890
            176 O2b O     6.2959  -15.9753
            177 P1b P     7.0488  -15.9814
            178 O2b O     7.9196  -15.9854
            179 O1c O     7.0524  -15.1814
            180 O1c O     7.0455  -16.6980
            181 C1b C     8.6177  -16.3886
            182 C1c C     9.3195  -15.9959
            183 O7a O     9.3231  -15.2000
            184 C7a C     9.3233  -14.4085
            185 C1c C    10.0192  -14.0056
            186 O6a O     8.6151  -14.0279
            187 C1a C    10.7233  -14.3988
            188 N1a N    10.0110  -13.2141
            189 C1b C    10.0738  -16.4548
            190 O2b O    10.8602  -16.0410
            191 P1b P    11.6174  -16.0472
            192 O2b O    12.4923  -16.0512
            193 O1c O    11.6209  -15.2471
            194 O1c O    11.6141  -16.7638
            195 C1b C    13.1863  -16.4544
            196 C1c C    13.8880  -16.0616
            197 O7a O    13.8958  -15.2658
            198 C7a C    13.8876  -14.4701
            199 C1c C    14.5836  -14.0673
            200 O6a O    13.1837  -14.0895
            201 C1a C    15.2878  -14.4646
            202 N1a N    14.5712  -13.2757
            203 C1b C    14.6381  -16.5202
            204 O2b O    15.4245  -16.1063
            205 P1b P    16.1815  -16.1124
            206 O2b O    17.0524  -16.1165
            207 O1c O    16.1851  -15.3125
            208 O1c O    16.1782  -16.8333
            209 C1b C    17.7506  -16.5198
            210 C1c C    18.4522  -16.1269
            211 O7a O    18.4559  -15.3312
            212 C7a C    18.4561  -14.5354
            213 C1c C    19.1478  -14.1326
            214 O6a O    17.7479  -14.1548
            215 C1a C    19.8560  -14.5299
            216 N1a N    19.1355  -13.3369
            217 C1b C    19.2046  -16.5820
            218 O2b O    19.9910  -16.1723
            219 P1b P    20.7523  -16.1784
            220 O2b O    21.6189  -16.1825
            221 O1c O    20.7559  -15.3785
            222 O1c O    20.7490  -16.8993
            223 C1b C    22.3171  -16.5816
            224 C1c C    23.0188  -16.1929
            225 O7a O    23.0266  -15.3972
            226 C7a C    23.0227  -14.6013
            227 C1c C    23.7185  -14.1986
            228 O6a O    22.3186  -14.2208
            229 C1a C    24.4185  -14.5958
            230 N1a N    23.7062  -13.4028
            231 C1b C    23.7730  -16.6473
            232 O2b O    24.5553  -16.2417
            233 P1b P    25.3191  -16.2479
            234 O2b O    26.1899  -16.2520
            235 O1c O    25.3144  -15.4480
            236 O1c O    25.3075  -16.9646
            237 C1b C    26.8881  -16.6553
            238 C1c C    27.5858  -16.2624
            239 O7a O    27.5852  -15.4624
            240 C7a C    27.5853  -14.6709
            241 C1c C    28.2771  -14.2639
            242 O6a O    26.8772  -14.2903
            243 C1a C    28.9853  -14.6654
            244 N1a N    28.2689  -13.4724
            245 C1b C    28.3357  -16.7167
            246 O2b O    29.1180  -16.3071
            247 P1b P    29.8751  -16.3133
            248 O2b O    30.7500  -16.3173
            249 O1c O    29.8787  -15.5132
            250 O1c O    29.8718  -17.0341
            251 C1b C    31.4481  -16.7205
            252 O7a O    32.1577  -15.5361
            253 C7a C    32.1537  -14.7404
            254 C1c C    32.8454  -14.3334
            255 O6a O    31.4538  -14.3557
            256 C1a C    33.5497  -14.7307
            257 N1a N    32.8330  -13.5419
            258 O2b O    -1.2288  -10.6498
            259 P1b P    -2.0169  -10.6457
            260 O2b O    -2.8336  -10.6342
            261 O1c O    -2.0179   -9.8456
            262 O1c O    -2.0452  -11.4372
            263 C1b C    -3.5455  -11.0235
            264 C1c C    -4.2335  -10.6256
            265 O7a O    -4.2302   -9.8338
            266 C1b C    -4.9413  -11.0149
            267 C7a C    -4.2492   -9.0410
            268 O1a O    -5.6565  -10.6157
            269 C1c C    -4.9417   -8.6424
            270 O6a O    -3.5337   -8.6354
            271 C1a C    -5.6530   -9.0478
            272 N1a N    -4.9565   -7.8508
            273 C1b C    -0.5283  -11.0494
            274 C1c C     0.1756  -10.6528
            275 O2b O    35.1706  -10.3524
            276 P1b P    34.4134  -10.3546
            277 O2b O    33.5426  -10.3541
            278 O1c O    34.4099   -9.5504
            279 O1c O    34.4129  -11.0754
            280 C1b C    32.8424  -10.7537
            281 C1c C    32.1426  -10.3530
            282 O7a O    32.1390   -9.5572
            283 C7a C    32.1471   -8.7656
            284 C1c C    31.4576   -8.3550
            285 O6a O    32.8532   -8.3846
            286 C1a C    30.7472   -8.7444
            287 N1a N    31.4741   -7.5635
            288 C1b C    31.3903  -10.8076
            289 O2b O    30.6060  -10.3938
            290 P1b P    29.8448  -10.3960
            291 O2b O    28.9782  -10.3955
            292 O1c O    29.8454   -9.5960
            293 O1c O    29.8443  -11.1168
            294 C1b C    28.2778  -10.7951
            295 C1c C    27.5782  -10.3986
            296 O7a O    27.5746   -9.6028
            297 C7a C    27.5827   -8.8112
            298 C1c C    26.8888   -8.4006
            299 O6a O    28.2886   -8.4302
            300 C1a C    26.1869   -8.7942
            301 N1a N    26.9053   -7.6091
            302 C1b C    26.8194  -10.8492
            303 O2b O    26.0352  -10.4355
            304 P1b P    25.2823  -10.4377
            305 O2b O    24.4114  -10.4372
            306 O1c O    25.2829   -9.6376
            307 O1c O    25.2818  -11.1543
            308 C1b C    23.7112  -10.8325
            309 C1c C    23.0115  -10.4403
            310 O7a O    23.0121   -9.6444
            311 C7a C    23.0160   -8.8529
            312 C1c C    22.3264   -8.4422
            313 O6a O    23.7262   -8.4718
            314 C1a C    21.6160   -8.8359
            315 N1a N    22.3387   -7.6508
            316 C1b C    22.2548  -10.8911
            317 O2b O    21.4706  -10.4774
            318 P1b P    20.7176  -10.4796
            319 O2b O    19.8426  -10.4791
            320 O1c O    20.7182   -9.6795
            321 O1c O    20.7171  -11.1962
            322 C1b C    19.1423  -10.8744
            323 C1c C    18.4427  -10.4822
            324 O7a O    18.4391   -9.6863
            325 C7a C    18.4514   -8.8906
            326 C1c C    17.7576   -8.4800
            327 O6a O    19.1573   -8.5096
            328 C1a C    17.0513   -8.8778
            329 N1a N    17.7741   -7.6885
            330 C1b C    17.6903  -10.9326
            331 O2b O    16.9060  -10.5188
            332 P1b P    16.1490  -10.5210
            333 O2b O    15.2781  -10.5205
            334 O1c O    16.1496   -9.7210
            335 O1c O    16.1485  -11.2418
            336 C1b C    14.5778  -10.9159
            337 C1c C    13.8782  -10.5236
            338 O7a O    13.8787   -9.7278
            339 C7a C    13.8827   -8.9320
            340 C1c C    13.1931   -8.5256
            341 O6a O    14.5928   -8.5552
            342 C1a C    12.4869   -8.9192
            343 N1a N    13.2096   -7.7300
            344 C1b C    13.1235  -10.9747
            345 O2b O    12.3392  -10.5609
            346 P1b P    11.5821  -10.5631
            347 O2b O    10.7113  -10.5626
            348 O1c O    11.5827   -9.7631
            349 O1c O    11.5816  -11.2839
            350 C1b C    10.0151  -10.9580
            351 C1c C     9.3113  -10.5657
            352 O7a O     9.3077   -9.7699
            353 C7a C     9.3158   -8.9741
            354 C1c C     8.6221   -8.5677
            355 O6a O    10.0260   -8.5973
            356 C1a C     7.9201   -8.9613
            357 N1a N     8.6386   -7.7721
            358 C1b C     8.5548  -11.0161
            359 O2b O     7.7747  -10.6065
            360 P1b P     7.0176  -10.6087
            361 O2b O     6.1468  -10.6082
            362 O1c O     7.0182   -9.8087
            363 O1c O     7.0171  -11.3254
            364 C1b C     5.4465  -11.0078
            365 C1c C     4.7509  -10.6113
            366 O7a O     4.7473   -9.8113
            367 C7a C     4.7513   -9.0198
            368 C1c C     4.0617   -8.6092
            369 O6a O     5.4615   -8.6429
            370 C1a C     3.3556   -9.0070
            371 N1a N     4.0740   -7.8178
            372 C1b C     3.9903  -11.0617
            373 O2b O     3.2102  -10.6480
            374 P1b P     2.4530  -10.6502
            375 O2b O     1.5781  -10.6497
            376 O1c O     2.4536   -9.8501
            377 O1c O     2.4525  -11.3710
            378 C1b C     0.8821  -11.0492
            379 O7a O     0.1720   -9.8611
            380 C7a C     0.1801   -9.0654
            381 C1c C    -0.5011   -8.6548
            382 O6a O     0.8971   -8.6844
            383 C1a C    -1.2157   -9.0484
            384 N1a N    -0.4846   -7.8634
BOND        385
            1    21  25 1 #Down
            2    26  22 1 #Down
            3    23  27 1
            4    23  28 1 #Up
            5    24  29 1
            6    25  30 1
            7    26  31 1
            8    66  67 1
            9    67  68 1
            10   68  69 1
            11   68  70 1
            12   68  71 2
            13   69  72 1
            14  136 137 1
            15  137 138 1
            16  138 139 1
            17  138 140 1
            18  138 141 2
            19  139 142 1
            20  142 143 1
            21  143 144 1 #Down
            22  144 145 1
            23  145 146 1
            24  145 147 2
            25  146 148 1
            26  146 149 1 #Up
            27  136 129 1
            28   72  73 1
            29  156 159 2
            30  162 163 1
            31  163 164 1
            32  163 165 1
            33  163 166 2
            34  164 167 1
            35  167 168 1
            36  168 169 1 #Up
            37  169 170 1
            38  170 171 1
            39  170 172 2
            40  171 173 1
            41  171 174 1 #Down
            42  175 176 1
            43  176 177 1
            44  177 178 1
            45  177 179 1
            46  177 180 2
            47  178 181 1
            48  181 182 1
            49  182 183 1 #Up
            50  183 184 1
            51  184 185 1
            52  184 186 2
            53  185 187 1
            54  185 188 1 #Down
            55  175 168 1
            56  189 190 1
            57  190 191 1
            58  191 192 1
            59  191 193 1
            60  191 194 2
            61  192 195 1
            62  195 196 1
            63  196 197 1 #Up
            64  197 198 1
            65  198 199 1
            66  198 200 2
            67  199 201 1
            68  199 202 1 #Down
            69  189 182 1
            70  203 204 1
            71  204 205 1
            72  205 206 1
            73  205 207 1
            74  205 208 2
            75  206 209 1
            76  209 210 1
            77  210 211 1 #Up
            78  211 212 1
            79  212 213 1
            80  212 214 2
            81  213 215 1
            82  213 216 1 #Down
            83  203 196 1
            84  217 218 1
            85  218 219 1
            86  219 220 1
            87  219 221 1
            88  219 222 2
            89  220 223 1
            90  223 224 1
            91  224 225 1 #Up
            92  225 226 1
            93  226 227 1
            94  226 228 2
            95  227 229 1
            96  227 230 1 #Down
            97  217 210 1
            98  231 232 1
            99  232 233 1
            100 233 234 1
            101 233 235 1
            102 233 236 2
            103 234 237 1
            104 237 238 1
            105 238 239 1 #Up
            106 239 240 1
            107 240 241 1
            108 240 242 2
            109 241 243 1
            110 241 244 1 #Down
            111 231 224 1
            112 245 246 1
            113 246 247 1
            114 247 248 1
            115 247 249 1
            116 247 250 2
            117 248 251 1
            118 251 161 1
            119 161 252 1 #Up
            120 252 253 1
            121 253 254 1
            122 253 255 2
            123 254 256 1
            124 254 257 1 #Down
            125 245 238 1
            126 160 155 1
            127 160 161 1
            128 155 156 1
            129 156 157 1
            130 156 158 1
            131  18 162 1
            132   1 157 1
            133  73  74 1 #Down
            134  74  75 1
            135  75  76 1
            136  75  77 2
            137  76  78 1
            138  76  79 1 #Up
            139  66  59 1
            140 150 151 1
            141 151 152 1
            142 152  19 1
            143 152 153 1
            144 152 154 2
            145 150 143 1
            146  26  32 1
            147  27  33 1 #Down
            148  29  34 1 #Up
            149  30  35 1
            150  31  36 1
            151  32  37 1
            152  32  38 1 #Down
            153  34  39 1
            154  35  40 1
            155  35  41 1
            156  36  42 1
            157  36  52 1 #Up
            158  37  43 1 #Up
            159  40  44 1
            160  80  81 1
            161  81  82 1
            162  82  83 1
            163  82  84 1
            164  82  85 2
            165  83  86 1
            166  86  87 1
            167  87  88 1 #Down
            168  88  89 1
            169  89  90 1
            170  89  91 2
            171  90  92 1
            172  90  93 1 #Up
            173  80  73 1
            174  41  45 1
            175  42  46 1 #Down
            176  44  47 1
            177  45  48 2
            178  45  49 1
            179  47  50 2
            180  47  51 1
            181  27  29 1
            182  37  42 1
            183  94  95 1
            184  17  19 1
            185   1   2 1
            186   2   3 1 #Up
            187   2   4 1
            188   3   5 1
            189   5   6 1
            190   5   7 2
            191  10  11 1 #Down
            192  11  12 1
            193  12  13 1
            194  12  14 2
            195  13  15 1
            196  13  16 1 #Up
            197   6   8 1
            198  10  17 1
            199   6   9 1 #Down
            200  10  18 1
            201  95  96 1
            202  96  97 1
            203  96  98 1
            204  96  99 2
            205  97 100 1
            206 100 101 1
            207 101 102 1 #Down
            208 102 103 1
            209 103 104 1
            210 103 105 2
            211 104 106 1
            212 104 107 1 #Up
            213  94  87 1
            214  52  53 1
            215  53  54 1
            216  54  55 1
            217  54  56 1
            218  54  57 2
            219 108 109 1
            220 109 110 1
            221 110 111 1
            222 110 112 1
            223 110 113 2
            224 111 114 1
            225 114 115 1
            226 115 116 1 #Down
            227 116 117 1
            228 117 118 1
            229 117 119 2
            230 118 120 1
            231 118 121 1 #Up
            232 108 101 1
            233  55  58 1
            234  58  59 1
            235  59  60 1 #Down
            236  60  61 1
            237  61  62 1
            238  61  63 2
            239  62  64 1
            240  62  65 1 #Up
            241  20  21 1
            242  20  22 1 #Down
            243  20  23 1
            244 122 123 1
            245 123 124 1
            246 124 125 1
            247 124 126 1
            248 124 127 2
            249 125 128 1
            250 128 129 1
            251 129 130 1 #Down
            252 130 131 1
            253 131 132 1
            254 131 133 2
            255 132 134 1
            256 132 135 1 #Up
            257 122 115 1
            258  21  24 1
            259 259 262 2
            260 260 263 1
            261 263 264 1
            262 264 265 1 #Down
            263 264 266 1
            264 265 267 1
            265 266 268 1
            266 267 269 1
            267 267 270 2
            268 269 271 1
            269 269 272 1 #Up
            270 275 276 1
            271 276 277 1
            272 276 278 1
            273 276 279 2
            274 277 280 1
            275 280 281 1
            276 281 282 1 #Down
            277 282 283 1
            278 283 284 1
            279 283 285 2
            280 284 286 1
            281 284 287 1 #Up
            282 288 289 1
            283 289 290 1
            284 290 291 1
            285 290 292 1
            286 290 293 2
            287 291 294 1
            288 294 295 1
            289 295 296 1 #Down
            290 296 297 1
            291 297 298 1
            292 297 299 2
            293 298 300 1
            294 298 301 1 #Up
            295 288 281 1
            296 302 303 1
            297 303 304 1
            298 304 305 1
            299 304 306 1
            300 304 307 2
            301 305 308 1
            302 308 309 1
            303 309 310 1 #Down
            304 310 311 1
            305 311 312 1
            306 311 313 2
            307 312 314 1
            308 312 315 1 #Up
            309 302 295 1
            310 316 317 1
            311 317 318 1
            312 318 319 1
            313 318 320 1
            314 318 321 2
            315 319 322 1
            316 322 323 1
            317 323 324 1 #Down
            318 324 325 1
            319 325 326 1
            320 325 327 2
            321 326 328 1
            322 326 329 1 #Up
            323 316 309 1
            324 330 331 1
            325 331 332 1
            326 332 333 1
            327 332 334 1
            328 332 335 2
            329 333 336 1
            330 336 337 1
            331 337 338 1 #Down
            332 338 339 1
            333 339 340 1
            334 339 341 2
            335 340 342 1
            336 340 343 1 #Up
            337 330 323 1
            338 344 345 1
            339 345 346 1
            340 346 347 1
            341 346 348 1
            342 346 349 2
            343 347 350 1
            344 350 351 1
            345 351 352 1 #Down
            346 352 353 1
            347 353 354 1
            348 353 355 2
            349 354 356 1
            350 354 357 1 #Up
            351 344 337 1
            352 358 359 1
            353 359 360 1
            354 360 361 1
            355 360 362 1
            356 360 363 2
            357 361 364 1
            358 364 365 1
            359 365 366 1 #Down
            360 366 367 1
            361 367 368 1
            362 367 369 2
            363 368 370 1
            364 368 371 1 #Up
            365 358 351 1
            366 372 373 1
            367 373 374 1
            368 374 375 1
            369 374 376 1
            370 374 377 2
            371 375 378 1
            372 378 274 1
            373 274 379 1 #Down
            374 379 380 1
            375 380 381 1
            376 380 382 2
            377 381 383 1
            378 381 384 1 #Up
            379 372 365 1
            380 273 258 1
            381 273 274 1
            382 258 259 1
            383 259 260 1
            384 259 261 1
            385   4 275 1
///
ENTRY       C06044                      Compound
NAME        4-Hydroxyphenylethanol;
            Tyrosol
FORMULA     C8H10O2
MASS        138.0681
REACTION    R04304 R05083
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      1.1.1.90        2.4.1.-
DBLINKS     CAS: 501-94-0
            PubChem: 8315
            ChEBI: 1879
            3DMET: B00890
            NIKKAJI: J68J
ATOM        10
            1   C8x C    16.7300  -25.7600
            2   C8y C    16.7300  -27.1600
            3   C8x C    17.9424  -27.8600
            4   C8x C    19.1549  -27.1600
            5   C8y C    19.1549  -25.7600
            6   C8x C    17.9424  -25.0600
            7   C1b C    20.3860  -25.0490
            8   O1a O    15.5176  -27.8600
            9   C1b C    21.5912  -25.7447
            10  O1a O    22.7735  -25.0619
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     7   9 1
            10    9  10 1
///
ENTRY       C06046                      Compound
NAME        Salidroside;
            p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside;
            Tyrosol glucoside
FORMULA     C14H20O7
MASS        300.1209
REACTION    R05083
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      2.4.1.-
DBLINKS     CAS: 10338-51-9
            PubChem: 8317
            3DMET: B01958
            NIKKAJI: J15.618C
ATOM        21
            1   C1y C    20.0372  -15.9940
            2   O2x O    18.8234  -15.3004
            3   C1y C    20.0372  -17.4005
            4   O2a O    21.2512  -15.3004
            5   C1y C    17.6096  -15.9940
            6   C1y C    18.8234  -18.1007
            7   O1a O    21.2512  -18.1007
            8   C1b C    22.6575  -15.3004
            9   C1y C    17.6096  -17.4005
            10  C1b C    16.3958  -15.3004
            11  O1a O    18.8234  -19.5070
            12  C1b C    23.3640  -14.0866
            13  O1a O    16.3958  -18.1007
            14  O1a O    15.3295  -16.2125
            15  C8y C    24.7577  -14.0929
            16  C8x C    25.4513  -15.3004
            17  C8x C    25.4450  -12.8857
            18  C8x C    26.8450  -15.3004
            19  C8x C    26.8387  -12.8791
            20  C8y C    27.5451  -14.0866
            21  O1a O    28.9515  -14.0866
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    6   9 1
            22   19  20 1
///
ENTRY       C06047                      Compound
NAME        Stizolobate
FORMULA     C9H9NO6
MASS        227.043
REACTION    R04598 R04599
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      1.13.11.29
DBLINKS     PubChem: 8318
            3DMET: B05153
            NIKKAJI: J13.952A
ATOM        16
            1   C8y C     0.1172    0.4414
            2   C8x C    -0.2552   -0.2034
            3   C8x C    -0.2517    1.0862
            4   C1b C     0.8621    0.4448
            5   C8y C    -1.0000   -0.2034
            6   C8y C    -0.9966    1.0897
            7   C1c C     1.2379   -0.2034
            8   O7x O    -1.3724    0.4448
            9   C6a C    -1.3793   -0.8483
            10  O6a O    -1.3793    1.7414
            11  C6a C     1.9828   -0.2034
            12  N1a N     0.8586   -0.8483
            13  O6a O    -2.1276   -0.8448
            14  O6a O    -1.0069   -1.4931
            15  O6a O     2.3586   -0.8483
            16  O6a O     2.3552    0.4483
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 2
            14   11  15 1
            15   11  16 2
            16    6   8 1
///
ENTRY       C06048                      Compound
NAME        Stizolobinate
FORMULA     C9H9NO6
MASS        227.043
REACTION    R04600 R04601
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      1.13.11.30
DBLINKS     PubChem: 8319
            3DMET: B05154
            NIKKAJI: J413.586E
ATOM        16
            1   C8y C    -0.0414    0.2379
            2   C8y C    -0.7862    0.2414
            3   C8x C     0.3276   -0.4069
            4   C1b C     0.3276    0.8931
            5   O7x O    -1.1621   -0.4034
            6   O6a O    -1.1690    0.8931
            7   C8x C    -0.0448   -1.0517
            8   C1c C     1.0724    0.8897
            9   C8y C    -0.7897   -1.0483
            10  C6a C     1.4483    1.5345
            11  N1a N     1.4414    0.2379
            12  C6a C    -1.1690   -1.6965
            13  O6a O     2.1966    1.5345
            14  O6a O     1.0724    2.1828
            15  O6a O    -1.9207   -1.6931
            16  O6a O    -0.8000   -2.3414
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   12  16 2
            16    7   9 2
///
ENTRY       C06049                      Compound
NAME        N-Formylderivatives
FORMULA     CH2NOR
PATHWAY     ko00630  Glyoxylate and dicarboxylate metabolism
DBLINKS     PubChem: 8320
ATOM        4
            1   C4a C     0.4310   -0.1345
            2   N1b N    -0.3207   -0.1345
            3   O4a O     0.9586    0.4000
            4   R   R    -1.0690   -0.1310
BOND        3
            1     1   2 1
            2     1   3 2
            3     2   4 1
///
ENTRY       C06050                      Compound
NAME        2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate;
            5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate
FORMULA     C8H7NO4
MASS        181.0375
REACTION    R02993 R04524
PATHWAY     ko00750  Vitamin B6 metabolism
ENZYME      1.1.1.-
DBLINKS     PubChem: 8321
            3DMET: B00892
            NIKKAJI: J101.922H
ATOM        13
            1   C8y C     0.0034    0.1897
            2   C8y C     0.7207   -0.2241
            3   C8y C    -0.7138   -0.2241
            4   C6a C    -0.0034    1.0172
            5   C8x C     0.7207   -1.0483
            6   C4a C     1.4241    0.1931
            7   C8y C    -0.7138   -1.0483
            8   O1a O    -1.4241    0.1897
            9   O6a O    -0.7207    1.4241
            10  O6a O     0.7069    1.4310
            11  N5x N     0.0034   -1.4621
            12  O4a O     1.4207    1.0207
            13  C1a C    -1.4241   -1.4552
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13    7  11 1
///
ENTRY       C06051                      Compound
NAME        Isopyridoxal
FORMULA     C8H9NO3
MASS        167.0582
REACTION    R01910 R05084 R07154
PATHWAY     ko00750  Vitamin B6 metabolism
ENZYME      1.1.99.9
DBLINKS     PubChem: 8322
            ChEBI: 17889
            3DMET: B00893
            NIKKAJI: J100.295C
ATOM        12
            1   C8y C     0.0621    0.3069
            2   C8y C     0.7793   -0.1034
            3   C8y C    -0.6552   -0.1034
            4   C1b C     0.0517    1.1379
            5   C8x C     0.7793   -0.9310
            6   C4a C     1.4966    0.3138
            7   C8y C    -0.6552   -0.9310
            8   O1a O    -1.3759    0.3069
            9   O1a O    -0.6621    1.5552
            10  N5x N     0.0621   -1.3483
            11  O4a O     1.4931    1.1414
            12  C1a C    -1.3759   -1.3448
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    7  10 1
///
ENTRY       C06052                      Compound
NAME        5-Pyridoxolactone
FORMULA     C8H7NO3
MASS        165.0426
REACTION    R04593 R05084
PATHWAY     ko00750  Vitamin B6 metabolism
DBLINKS     PubChem: 8323
            ChEBI: 2124
            3DMET: B00894
            NIKKAJI: J101.560E
ATOM        12
            1   C8y C    34.5397  -17.6156
            2   C8y C    35.7460  -18.3148
            3   C8y C    33.3206  -18.3148
            4   C1x C    34.8348  -16.2489
            5   C7x C    36.7919  -17.3845
            6   C8x C    35.7589  -19.7137
            7   C8y C    33.3206  -19.7137
            8   O1a O    32.1080  -17.6156
            9   O7x O    36.2272  -16.1077
            10  O6a O    38.1841  -17.3845
            11  N5x N    34.5397  -20.4194
            12  C1a C    32.1080  -20.4129
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    5   9 1
            13    7  11 1
///
ENTRY       C06054                      Compound
NAME        2-Oxo-3-hydroxy-4-phosphobutanoate;
            alpha-Keto-3-hydroxy-4-phosphobutyrate;
            (3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoate
FORMULA     C4H7O8P
MASS        213.9879
REACTION    R04210 R05085
PATHWAY     ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.290       2.6.1.52
DBLINKS     PubChem: 8324
            ChEBI: 27951
            3DMET: B01959
            NIKKAJI: J2.761.015C
ATOM        13
            1   P1b P    25.1468  -15.8509
            2   O2b O    23.7425  -15.8509
            3   O1c O    26.5510  -15.8509
            4   O1c O    25.1405  -14.4467
            5   O1c O    25.1405  -17.2552
            6   C1b C    22.5373  -16.5497
            7   C1c C    21.3253  -15.8573
            8   C5a C    20.1263  -16.5562
            9   O1a O    21.3190  -14.4532
            10  C6a C    18.9080  -15.8573
            11  O5a O    20.1200  -17.9540
            12  O6a O    17.6962  -16.5497
            13  O6a O    18.9017  -14.4532
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Down
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 2
///
ENTRY       C06055                      Compound
NAME        O-Phospho-4-hydroxy-L-threonine;
            4-(Phosphonooxy)-threonine;
            4-(Phosphonooxy)-L-threonine
FORMULA     C4H10NO7P
MASS        215.0195
REACTION    R05085 R05086 R05681 R05837
PATHWAY     ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.262       2.6.1.52        4.2.3.1
DBLINKS     PubChem: 8325
            ChEBI: 18336
            PDB-CCD: 4TP
            3DMET: B01960
            NIKKAJI: J695.803F
ATOM        13
            1   P1b P     1.8310    0.1310
            2   O2b O     0.9966    0.1000
            3   O1c O     2.6586    0.1621
            4   O1c O     1.8517   -0.6966
            5   O1c O     1.7931    0.9621
            6   C1b C     0.3000   -0.3379
            7   C1c C    -0.4310    0.0448
            8   C1c C    -1.1241   -0.3931
            9   O1a O    -0.4655    0.8759
            10  C6a C    -1.8586   -0.0069
            11  N1a N    -1.0966   -1.2207
            12  O6a O    -2.5621   -0.4414
            13  O6a O    -1.8931    0.8241
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Down
            9     8  10 1
            10    8  11 1 #Down
            11   10  12 1
            12   10  13 2
///
ENTRY       C06056                      Compound
NAME        4-Hydroxy-L-threonine
FORMULA     C4H9NO4
MASS        135.0532
REACTION    R01913 R05086 R05087
PATHWAY     ko00750  Vitamin B6 metabolism
ENZYME      4.1.1.-         4.2.3.1
DBLINKS     PubChem: 8326
            ChEBI: 28330
            PDB-CCD: TH6
            3DMET: B01961
            NIKKAJI: J694.566J
ATOM        9
            1   C1c C    -0.2207   -0.3310
            2   C1c C     0.4724    0.1069
            3   C6a C    -0.9552    0.0552
            4   N1a N    -0.1931   -1.1586
            5   C1b C     1.2069   -0.2759
            6   O1a O     0.4379    0.9379
            7   O6a O    -1.6586   -0.3793
            8   O6a O    -0.9897    0.8828
            9   O1a O     1.9000    0.1621
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
///
ENTRY       C06057                      Compound
NAME        3-Aminopropane-1,2-diol
FORMULA     C3H9NO2
MASS        91.0633
REACTION    R05087
ENZYME      4.1.1.-
DBLINKS     PubChem: 8327
            3DMET: B00895
            NIKKAJI: J1.661F
ATOM        6
            1   C1c C    -0.1276    0.2000
            2   C1b C    -0.8207   -0.2379
            3   C1b C     0.6034   -0.1828
            4   O1a O    -0.1621    1.0310
            5   N1a N    -0.7931   -1.0655
            6   O1a O     1.3000    0.2552
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
///
ENTRY       C06058                      Compound
NAME        Nitroalkane
FORMULA     NO2R
PATHWAY     ko00910  Nitrogen metabolism
DBLINKS     PubChem: 8328
            ChEBI: 7587
ATOM        4
            1   N2b N     0.0793    0.0000
            2   O3a O    -0.4552    0.5310
            3   O3a O    -0.4552   -0.5310
            4   R   R     0.8276    0.0000
BOND        3
            1     1   2 2
            2     1   3 2
            3     1   4 1
///
ENTRY       C06059                      Compound
NAME        Cyclic amidines
REACTION    R01400 R06137
PATHWAY     ko00910  Nitrogen metabolism
ENZYME      3.5.4.1         3.5.4.2         3.5.4.3         3.5.4.4
            3.5.4.5         3.5.4.6         3.5.4.7         3.5.4.8
            3.5.4.11        3.5.4.12        3.5.4.13        3.5.4.14
            3.5.4.15        3.5.4.17        3.5.4.18        3.5.4.20
            3.5.4.21        3.5.4.23        3.5.4.24
DBLINKS     PubChem: 8329
///
ENTRY       C06060                      Compound
NAME        Amidines
FORMULA     CH3N2R
REACTION    R06138
PATHWAY     ko00910  Nitrogen metabolism
ENZYME      3.5.3.5         3.5.3.6         3.5.3.9         3.5.3.12
            3.5.3.13
DBLINKS     PubChem: 8330
            ChEBI: 35359
ATOM        4
            1   C2c C     0.0793    0.0000
            2   N1a N    -0.4552    0.5310
            3   N2a N    -0.4552   -0.5310
            4   R   R     0.8276    0.0000
BOND        3
            1     1   2 1
            2     1   3 2
            3     1   4 1
///
ENTRY       C06061                      Compound
NAME        Nitrogenous compounds
FORMULA     NH2R
DBLINKS     PubChem: 8331
            ChEBI: 51143
ATOM        2
            1   N1a N     0.4138   -0.0034
            2   R   R    -0.4138    0.0034
BOND        1
            1     1   2 1
///
ENTRY       C06062                      Compound
NAME        Ceramide phosphoethanolamine
FORMULA     C21H42N2O6PR
REMARK
REACTION    R01503
PATHWAY     ko00600  Sphingolipid metabolism
ENZYME      2.7.8.-
DBLINKS     PubChem: 8332
            LIPIDMAPS: LMSP03020000
ATOM        31
            1   C1c C    29.0873  -23.8765
            2   C1b C    30.2532  -24.5507
            3   C1c C    27.9214  -24.5587
            4   N1b N    29.0795  -22.5363
            5   O2b O    31.4191  -23.8687
            6   C2b C    26.7635  -23.8846
            7   O1a O    27.9136  -25.9070
            8   C5a C    30.2454  -21.8621
            9   P1b P    33.0214  -23.8606
            10  C2b C    25.5896  -24.5665
            11  O5a O    31.3556  -22.4171
            12  R   R    30.2373  -20.5057
            13  O2b O    34.5916  -23.8606
            14  O1c O    33.0133  -25.4707
            15  O1c O    33.0133  -22.2506
            16  C1b C    24.4236  -23.9004
            17  C1b C    35.9480  -24.6459
            18  C1b C    23.2577  -24.5824
            19  C1b C    37.3041  -23.8606
            20  C1b C    22.0918  -23.9004
            21  N1a N    38.6605  -24.6459
            22  C1b C    20.9340  -24.5824
            23  C1b C    19.7602  -23.9083
            24  C1b C    18.6102  -24.5905
            25  C1b C    17.4362  -23.9163
            26  C1b C    16.2625  -24.5905
            27  C1b C    15.1044  -23.9322
            28  C1b C    13.9385  -24.6063
            29  C1b C    12.7806  -23.9322
            30  C1b C    11.6067  -24.6142
            31  C1a C    10.4249  -23.9322
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
///
ENTRY       C06066                      Compound
NAME        4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one
FORMULA     C10H16O3
MASS        184.1099
REACTION    R04578
PATHWAY     ko00902  Monoterpenoid biosynthesis
DBLINKS     PubChem: 8333
            NIKKAJI: J1.398.309G
ATOM        13
            1   C7x C    18.8300  -11.2700
            2   C1x C    18.8300  -12.6700
            3   C1y C    20.1615  -13.1026
            4   C1z C    20.9844  -11.9700
            5   O7x O    20.1615  -10.8374
            6   O6a O    17.6176  -10.5700
            7   C1a C    22.1968  -11.2700
            8   C1a C    22.1968  -12.6700
            9   C1b C    20.8615  -14.3151
            10  C1b C    22.2615  -14.3151
            11  C5a C    22.9615  -15.5275
            12  C1a C    24.3615  -15.5275
            13  O5a O    22.2615  -16.7399
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 2
            7     4   7 1
            8     4   8 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
///
ENTRY       C06067                      Compound
NAME        Dimethylallyltryptophan;
            4-Dimethylallyltryptophan
FORMULA     C16H20N2O2
MASS        272.1525
REACTION    R02943 R05088
ENZYME      2.5.1.34
DBLINKS     CAS: 5017-33-4
            PubChem: 8334
            LipidBank: IIP0048
            3DMET: B05155
            NIKKAJI: J691.322I
ATOM        20
            1   C8y C    22.2977  -18.2973
            2   C8y C    23.6300  -18.5777
            3   C8y C    21.5965  -19.4893
            4   C8y C    21.5965  -17.0351
            5   C1b C    24.6817  -17.7363
            6   C8x C    23.7001  -19.9801
            7   N4x N    22.4379  -20.5411
            8   C8x C    20.1240  -19.4893
            9   C8x C    20.1941  -17.0351
            10  C1c C    25.9439  -18.3674
            11  C8x C    19.4228  -18.2973
            12  N1a N    25.9439  -19.8399
            13  C6a C    27.1359  -17.7363
            14  O6a O    28.3279  -18.4375
            15  O6a O    27.1359  -16.3339
            16  C1b C    22.3077  -15.8265
            17  C2b C    23.7001  -15.8381
            18  C2c C    24.4092  -14.6332
            19  C1a C    25.8036  -14.6450
            20  C1a C    23.7238  -13.4232
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   13  14 1
            14   13  15 2
            15    6   7 1
            16    9  11 1
            17    4  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   18  20 1
///
ENTRY       C06068                      Compound
NAME        Elymoclavine;
            Dihydrolysergol
FORMULA     C16H18N2O
MASS        254.1419
REMARK
REACTION    R05088
DBLINKS     CAS: 548-43-6
            PubChem: 8335
            KNApSAcK: C00001717
            3DMET: B01962
            NIKKAJI: J6.446G
ATOM        19
            1   C8y C    27.5744  -24.2423
            2   C8y C    27.5808  -22.8787
            3   C8y C    28.7515  -24.9306
            4   C8y C    26.3972  -24.9241
            5   C1y C    28.7644  -22.2096
            6   C8x C    26.4037  -22.2033
            7   C1x C    29.9351  -24.2552
            8   C8x C    28.7515  -26.3007
            9   N4x N    26.3909  -26.2813
            10  C8x C    25.2330  -24.2423
            11  C1y C    29.9351  -22.8979
            12  C2x C    28.7772  -20.8589
            13  C8x C    25.2330  -22.8787
            14  N1y N    31.1186  -22.2353
            15  C2y C    29.9608  -20.1835
            16  C1x C    31.1315  -20.8781
            17  C1a C    32.2763  -22.9045
            18  C1b C    29.9543  -18.8199
            19  O1a O    31.1250  -18.1316
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   18  19 1
            19    7  11 1
            20    8   9 1
            21   10  13 2
            22   15  16 1
///
ENTRY       C06069                      Compound
NAME        Iridodial
FORMULA     C10H16O2
MASS        168.115
REMARK
REACTION    R02008 R05089
PATHWAY     ko00902  Monoterpenoid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8336
            ChEBI: 5964
            LIPIDMAPS: LMPR0102070003
            3DMET: B05156
            NIKKAJI: J20.701B
ATOM        12
            1   C1y C    -0.2517    0.2966
            2   C1y C    -0.2483   -0.4552
            3   C1c C     0.3966    0.6793
            4   C1x C    -0.9621    0.5241
            5   C1y C    -0.9552   -0.6897
            6   C4a C     0.4000   -0.8276
            7   C4a C     1.0448    0.3000
            8   C1a C     0.3897    1.4345
            9   C1x C    -1.4000   -0.0862
            10  C1a C    -1.1586   -1.4138
            11  O4a O     1.0483   -0.4483
            12  O4a O     1.6965    0.6862
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    5   9 1
///
ENTRY       C06070                      Compound
NAME        Iridotrial
FORMULA     C10H14O3
MASS        182.0943
REMARK
REACTION    R05089 R05090 R08786
PATHWAY     ko00902  Monoterpenoid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8337
            LIPIDMAPS: LMPR0102070004
            3DMET: B05157
            NIKKAJI: J2.370.749G
ATOM        13
            1   C1y C    -0.3310    0.1552
            2   C1y C    -0.3276   -0.5966
            3   C1c C     0.3172    0.5414
            4   C1x C    -1.0414    0.3862
            5   C1y C    -1.0345   -0.8310
            6   C4a C     0.3207   -0.9655
            7   C4a C     0.3103    1.2966
            8   C4a C     0.9655    0.1621
            9   C1x C    -1.4828   -0.2241
            10  C1a C    -1.2379   -1.5552
            11  O4a O     0.9690   -0.5897
            12  O4a O     0.9586    1.6759
            13  O4a O     1.6172    0.5448
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    8  13 2
            13    5   9 1
///
ENTRY       C06071                      Compound
NAME        Deoxyloganin;
            7-Deoxyloganin
FORMULA     C17H26O9
MASS        374.1577
REMARK
REACTION    R03556 R05090
PATHWAY     ko00902  Monoterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.74
DBLINKS     CAS: 26660-57-1
            PubChem: 8338
            ChEBI: 18370
            LIPIDMAPS: LMPR0102070005
            KNApSAcK: C00003077
            3DMET: B01963
            NIKKAJI: J17.142E
ATOM        26
            1   C1y C     8.3549   -5.8141
            2   C1y C     8.3549   -4.9971
            3   C1y C     9.0531   -6.2294
            4   C1y C     7.5766   -6.0652
            5   C2y C     9.0531   -4.5956
            6   C1x C     7.5801   -4.7529
            7   O2a O     9.0428   -7.4514
            8   O2x O     9.7618   -5.8141
            9   C1x C     7.1053   -5.4022
            10  C1a C     7.3254   -6.8297
            11  C2x C     9.7618   -4.9971
            12  C7a C     9.0497   -3.7855
            13  C1y C     8.2956   -8.0724
            14  O7a O     9.7514   -3.3880
            15  O6a O     8.3480   -3.3915
            16  O2x O     7.5904   -7.6708
            17  C1y C     8.2956   -8.8824
            18  C1a C    10.4497   -3.7855
            19  C1y C     6.8962   -8.0759
            20  C1y C     7.5904   -9.2875
            21  O1a O     8.9973   -9.2875
            22  C1y C     6.8962   -8.8824
            23  C1b C     6.2014   -7.6708
            24  O1a O     7.5904  -10.0900
            25  O1a O     6.2014   -9.2875
            26  O1a O     5.5832   -8.1911
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 2
            11    5  12 1
            12   13   7 1 #Up
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1 #Up
            24   22  25 1 #Down
            25   23  26 1
            26    6   9 1
            27    8  11 1
            28   20  22 1
///
ENTRY       C06073                      Compound
NAME        Indole alkaloid
REACTION    R04226
DBLINKS     PubChem: 8339
            ChEBI: 38958
///
ENTRY       C06074                      Compound
NAME        Myrcene;
            beta-Myrcene
FORMULA     C10H16
MASS        136.1252
REMARK
REACTION    R02009
PATHWAY     ko00902  Monoterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.2.3.15
DBLINKS     CAS: 123-35-3
            PubChem: 8340
            ChEBI: 17221
            LIPIDMAPS: LMPR0102010005
            KNApSAcK: C00000853
            3DMET: B00896
            NIKKAJI: J2.010I
ATOM        10
            1   C2c C    -0.5138    1.1241
            2   C1b C     0.1345    0.7483
            3   C2b C    -1.1655    0.7483
            4   C2a C    -0.5207    1.8759
            5   C1b C     0.1345    0.0000
            6   C2a C    -1.1655    0.0000
            7   C2b C     0.7793   -0.3759
            8   C2c C     0.7724   -1.1241
            9   C1a C     0.1241   -1.4966
            10  C1a C     1.4207   -1.5000
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 2
            8     8   9 1
            9     8  10 1
///
ENTRY       C06075                      Compound
NAME        Terpinolene
FORMULA     C10H16
MASS        136.1252
REMARK
REACTION    R02010
ENZYME      4.2.3.-
DBLINKS     CAS: 586-62-9
            PubChem: 8341
            ChEBI: 9457
            KNApSAcK: C00000861
            3DMET: B00897
            NIKKAJI: J9.438B
ATOM        10
            1   C2y C    16.3049  -15.6259
            2   C2c C    16.3117  -16.4533
            3   C1x C    15.5858  -15.2125
            4   C1x C    17.0198  -15.2125
            5   C1a C    17.0378  -16.8639
            6   C1a C    15.6003  -16.8777
            7   C1x C    15.5858  -14.3816
            8   C2x C    17.0198  -14.3816
            9   C2y C    16.3049  -13.9676
            10  C1a C    16.3117  -13.1366
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2
///
ENTRY       C06076                      Compound
NAME        Comphene;
            Camphene
FORMULA     C10H16
MASS        136.1252
REMARK
COMMENT     including both enantiomers
            (+)-form (see [CPD:C06304])
            (-)-form (see [CPD:C06305])
REACTION    R02011
PATHWAY     ko00902  Monoterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.2.3.-
DBLINKS     CAS: 79-92-5
            PubChem: 8342
            ChEBI: 3830
            KNApSAcK: C00003029
            NIKKAJI: J39.020H
ATOM        10
            1   C1y C    27.8318  -22.5358
            2   C1z C    26.6147  -21.9334
            3   C1x C    27.4603  -21.1711
            4   C1x C    29.0686  -21.9334
            5   C2y C    26.6147  -20.5176
            6   C1a C    25.6280  -22.9836
            7   C1a C    25.2692  -21.9360
            8   C1y C    27.8447  -19.8129
            9   C1x C    29.0686  -20.5176
            10  C2a C    25.4103  -19.8192
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1
            8     4   9 1
            9     5  10 2
            10    5   8 1
            11    8   9 1
///
ENTRY       C06077                      Compound
NAME        Pinene
REMARK
REACTION    R02012
ENZYME      4.2.3.14
DBLINKS     PubChem: 8343
            ChEBI: 17187
///
ENTRY       C06078                      Compound
NAME        Limonene;
            Dipentene;
            dl-Limonene;
            Cajeputene;
            Kautschin
FORMULA     C10H16
MASS        136.1252
REMARK
DBLINKS     CAS: 138-86-3
            PubChem: 8344
            ChEBI: 15384
            KNApSAcK: C00000823 C00003043
            3DMET: B05158
            NIKKAJI: J2.532A
ATOM        10
            1   C1y C    32.0998  -18.2186
            2   C2c C    32.0998  -19.6154
            3   C1x C    30.8844  -17.5181
            4   C1x C    33.3093  -17.5181
            5   C2a C    30.8904  -20.3173
            6   C1a C    33.3153  -20.3116
            7   C1x C    30.8844  -16.1157
            8   C2x C    33.3093  -16.1157
            9   C2y C    32.0998  -15.4195
            10  C1a C    32.0998  -14.0170
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2
///
ENTRY       C06079                      Compound
NAME        PR-toxin;
            PR Toxin
FORMULA     C17H20O6
MASS        320.126
REACTION    R03798
PATHWAY     ko00909  Sesquiterpenoid biosynthesis
DBLINKS     CAS: 56299-00-4
            PubChem: 8345
            KNApSAcK: C00003176
            3DMET: B01964
            NIKKAJI: J86.060C
ATOM        23
            1   C1z C    18.4477  -15.0448
            2   C1z C    19.1650  -15.4621
            3   O2x O    18.4443  -15.8759
            4   C1x C    17.7339  -15.4621
            5   C5x C    18.4546  -14.2172
            6   C4a C    19.8822  -15.0379
            7   C1a C    19.1615  -16.2862
            8   C1z C    17.0167  -15.0414
            9   C2x C    17.7408  -13.8034
            10  O5x O    19.1753  -13.8103
            11  C2y C    17.0201  -14.2138
            12  C1y C    16.3064  -15.4586
            13  C1a C    17.0098  -15.8655
            14  C1y C    16.3029  -13.8034
            15  C1y C    15.5857  -15.0414
            16  C1a C    16.3064  -16.2862
            17  C1y C    15.5857  -14.2138
            18  O2x O    15.5822  -13.3862
            19  O7a O    14.8650  -15.4586
            20  C7a C    14.1477  -15.0448
            21  C1a C    13.4305  -15.4621
            22  O6a O    14.1443  -14.2172
            23  O4a O    20.6010  -15.4429
BOND        26
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    8  11 1
            11    8  12 1
            12    8  13 1 #Up
            13   11  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   14  17 1
            17   14  18 1
            18   15  19 1 #Up
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22    2   3 1 #Up
            23    9  11 2
            24   15  17 1
            25   17  18 1
            26    6  23 2
///
ENTRY       C06080                      Compound
NAME        Nivalenol
FORMULA     C15H20O7
MASS        312.1209
COMMENT     Source: Fusarium nivale [TAX:5520]
            Trichothecenes
REACTION    R03740
PATHWAY     ko00909  Sesquiterpenoid biosynthesis
DBLINKS     CAS: 23282-20-4
            PubChem: 8346
            KNApSAcK: C00003167
            3DMET: B01965
            NIKKAJI: J54.417E
ATOM        22
            1   C1z C    27.3381  -15.9386
            2   C1z C    26.1767  -16.6145
            3   C1y C    27.3440  -14.5925
            4   C1x C    25.9384  -15.9320
            5   O2x O    26.3306  -15.0365
            6   C1z C    25.0080  -15.9329
            7   C1y C    28.6957  -16.6029
            8   C1a C    26.1650  -17.9545
            9   O2x O    26.1825  -13.9225
            10  C1y C    28.6840  -14.5925
            11  C1y C    25.0140  -14.5868
            12  C1y C    23.8397  -16.6086
            13  C1b C    25.0597  -17.2204
            14  O1a O    29.8523  -17.2788
            15  O1a O    29.8408  -13.9167
            16  C2x C    23.8397  -13.9167
            17  C5x C    22.6653  -15.9329
            18  O1a O    23.1276  -17.6463
            19  O1a O    24.5064  -18.4426
            20  C2y C    22.6653  -14.5868
            21  O5x O    21.5026  -16.5969
            22  C1a C    21.5026  -13.9167
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    6  11 1
            11    6  12 1
            12    6  13 1 #Down
            13    7  14 1 #Up
            14   10  15 1 #Down
            15   11  16 1
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 1
            19   16  20 2
            20   17  21 2
            21   20  22 1
            22    4   5 1
            23    7  10 1
            24    9  11 1
            25   17  20 1
///
ENTRY       C06081                      Compound
NAME        Polyprenol
FORMULA     C10H18O(C5H8)n
REMARK
PATHWAY     map01062  Biosynthesis of terpenoids and steroids
DBLINKS     PubChem: 8347
            LipidBank: IIP0051 IIP0108
ATOM        16
            1   C2c C    -0.5517    0.0552
            2   C2b C     0.1655   -0.3586
            3   C1b C    -1.2690   -0.3621
            4   C1a C    -0.5552    0.8828
            5   C1b C     0.8828    0.0586
            6   C1b C    -2.0483    0.0517
            7   C1b C     1.7069   -0.3517
            8   C2b C    -2.7655   -0.3655
            9   C2c C     2.4241    0.0621
            10  C2c C    -3.4759    0.0483
            11  C2b C     3.1414   -0.3483
            12  C1a C     2.4207    0.8931
            13  C1a C    -4.1931   -0.3690
            14  C1a C    -3.4793    0.8759
            15  C1b C     3.8517    0.0690
            16  O1a O     4.5690   -0.3448
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   15  16 1
BRACKET     1    -1.6690   -0.5517   -1.6690    0.2793
            1     1.2517    0.2862    1.2517   -0.5310
            1  n
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1
///
ENTRY       C06082                      Compound
NAME        Abscisate;
            Abscisic acid;
            (+)-Abscisic acid
FORMULA     C15H20O4
MASS        264.1362
REMARK
COMMENT     (+)-form
REACTION    R02309 R06956 R06957 R06959 R07202 R07575
PATHWAY     ko00906  Carotenoid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.3.14        1.14.13.93
DBLINKS     CAS: 21293-29-8
            PubChem: 8348
            ChEBI: 2365 37569
            KNApSAcK: C00000134
            3DMET: B00898
            NIKKAJI: J9.144H
ATOM        19
            1   C1z C    27.6639  -16.9225
            2   C1z C    26.4458  -16.2171
            3   C2y C    27.6574  -18.3263
            4   C2b C    28.8818  -16.2236
            5   O1a O    28.8627  -17.7611
            6   C1x C    25.2277  -16.9225
            7   C1a C    25.7341  -15.0055
            8   C1a C    27.1381  -15.0055
            9   C2x C    26.4458  -19.0186
            10  C1a C    28.8690  -19.0251
            11  C2b C    30.0871  -16.9288
            12  C5x C    25.2277  -18.3263
            13  C2c C    31.3052  -16.2299
            14  O5x O    24.0161  -19.0123
            15  C2b C    32.5105  -16.9416
            16  C1a C    31.2987  -14.8196
            17  C6a C    32.5040  -18.3456
            18  O6a O    33.7028  -19.0380
            19  O6a O    31.2859  -19.0315
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     2   8 1 #Up
            8     3   9 2
            9     3  10 1
            10    4  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 2
            19    9  12 1
///
ENTRY       C06083                      Compound
NAME        Tetrahymanol
FORMULA     C30H52O
MASS        428.4018
REMARK
REACTION    R02875
PATHWAY     ko00100  Steroid biosynthesis
DBLINKS     PubChem: 8349
            ChEBI: 9493
            LIPIDMAPS: LMPR0106210001
            3DMET: B01966
            NIKKAJI: J14.985C
ATOM        31
            1   C1z C     4.1671  -12.6344
            2   C1y C     3.4514  -12.2134
            3   C1z C     4.8855  -12.2168
            4   C1x C     4.1671  -13.4617
            5   C1a C     4.1560  -11.8000
            6   C1z C     2.7289  -12.6275
            7   C1x C     3.4549  -11.3859
            8   C1y C     4.8889  -11.3928
            9   C1x C     5.5935  -12.6378
            10  C1a C     4.8786  -13.0477
            11  C1x C     3.4445  -13.8717
            12  C1y C     2.7254  -13.4549
            13  C1x C     2.0139  -12.2099
            14  C1a C     2.7220  -11.7924
            15  C1x C     4.1775  -10.9760
            16  C1z C     5.6081  -10.9898
            17  C1x C     6.3126  -12.2272
            18  C1z C     2.0139  -13.8682
            19  C1x C     1.2914  -12.6275
            20  C1y C     6.3161  -11.4031
            21  C1x C     5.6150  -10.1693
            22  C1a C     5.6046  -11.8172
            23  C1x C     1.2914  -13.4549
            24  C1a C     1.7931  -14.6681
            25  C1a C     2.2210  -14.6681
            26  C1z C     7.0276  -11.0001
            27  C1x C     6.3298   -9.7663
            28  C1y C     7.0387  -10.1796
            29  C1a C     7.6135  -11.5861
            30  C1a C     7.8275  -11.2107
            31  O1a O     7.7467   -9.7628
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   16  21 1
            21   16  22 1 #Down
            22   18  23 1
            23   18  24 1
            24   18  25 1
            25   20  26 1
            26   21  27 1
            27   26  28 1
            28   26  29 1
            29   26  30 1
            30   28  31 1 #Down
            31    8  15 1
            32   11  12 1
            33   17  20 1
            34   19  23 1
            35   27  28 1
///
ENTRY       C06084                      Compound
NAME        Hopanoid
COMMENT     generic compound in reaction hierarchy
REACTION    R02876
DBLINKS     PubChem: 8350
            ChEBI: 51963
///
ENTRY       C06085                      Compound
NAME        Triterpenoid
REACTION    R03201
PATHWAY     ko00100  Steroid biosynthesis
DBLINKS     PubChem: 8351
            ChEBI: 36615
///
ENTRY       C06086                      Compound
NAME        Pimaradiene
FORMULA     C20H32
MASS        272.2504
REMARK
REACTION    R06299
DBLINKS     PubChem: 8352
            ChEBI: 8210
            3DMET: B01967
            NIKKAJI: J440.693A
ATOM        20
            1   C1z C     3.3210  -12.0858
            2   C1y C     4.0470  -11.6682
            3   C1y C     3.3176  -12.9201
            4   C1x C     2.5991  -11.6648
            5   C1a C     3.3107  -11.2508
            6   C2y C     4.7661  -12.0961
            7   C1x C     4.0504  -10.8339
            8   C1z C     2.5991  -13.3335
            9   C1x C     4.0401  -13.3370
            10  C1x C     1.8732  -12.0858
            11  C2x C     5.4914  -11.6786
            12  C1x C     4.7626  -12.9270
            13  C1x C     4.7764  -10.4198
            14  C1x C     1.8732  -12.9201
            15  C1a C     2.8096  -14.1368
            16  C1a C     2.3783  -14.1368
            17  C1z C     5.5025  -10.8408
            18  C2b C     6.3333  -10.8408
            19  C1a C     6.0876  -10.2480
            20  C2a C     6.9220  -11.4336
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15    8  16 1
            16   11  17 1
            17   17  18 1 #Up
            18   17  19 1 #Down
            19   18  20 2
            20    9  12 1
            21   10  14 1
            22   13  17 1
///
ENTRY       C06087                      Compound
NAME        Abietate;
            Abietic acid
FORMULA     C20H30O2
MASS        302.2246
REMARK
REACTION    R06357
PATHWAY     ko00904  Diterpenoid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.2.1.74
DBLINKS     CAS: 514-10-3
            PubChem: 8353
            ChEBI: 28987
            LIPIDMAPS: LMPR0104050001
            KNApSAcK: C00000871
            3DMET: B01968
            NIKKAJI: J10.135D
ATOM        22
            1   C1y C    27.1206  -23.4789
            2   C1z C    27.1270  -22.0803
            3   C1z C    25.9145  -24.1781
            4   C1x C    28.3331  -24.1846
            5   C1y C    28.3459  -21.3811
            6   C1x C    25.9145  -21.3746
            7   C1a C    27.1141  -20.6755
            8   C1x C    24.6956  -23.4789
            9   C6a C    25.1551  -25.3602
            10  C1a C    26.2609  -25.5254
            11  C2x C    29.5455  -23.4918
            12  C2y C    29.5520  -22.0931
            13  C1x C    28.3587  -19.9698
            14  C1x C    24.6956  -22.0803
            15  O6a O    25.8040  -26.5924
            16  O6a O    23.7556  -25.3070
            17  C2x C    30.7773  -21.3940
            18  C1x C    29.5775  -19.2768
            19  C2y C    30.7901  -19.9890
            20  C1c C    31.9897  -19.2768
            21  C1a C    31.9832  -17.8849
            22  C1a C    33.1893  -19.9762
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1 #Down
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    9  15 1
            15    9  16 2
            16   12  17 1
            17   13  18 1
            18   17  19 2
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22    8  14 1
            23   11  12 2
            24   18  19 1
///
ENTRY       C06088                      Compound
NAME        Aphidicolin
FORMULA     C20H34O4
MASS        338.2457
REACTION    R06316 R06317
PATHWAY     ko00904  Diterpenoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 38966-21-1
            PubChem: 8354
            KNApSAcK: C00000873 C00023944
            NIKKAJI: J19.324K
ATOM        24
            1   C1z C    16.2607  -13.9656
            2   C1x C    16.4512  -12.7194
            3   C1y C    16.2572  -14.7917
            4   C1x C    15.5430  -13.5530
            5   C1a C    16.2538  -13.1431
            6   C1x C    17.6815  -14.7986
            7   C1y C    17.9870  -12.7289
            8   C1x C    16.7818  -11.9987
            9   C1z C    15.5430  -15.2051
            10  C1x C    16.9714  -15.2085
            11  C1x C    14.8288  -13.9656
            12  C1z C    17.6918  -11.9987
            13  C1y C    14.8288  -14.7917
            14  C1b C    15.3263  -15.9958
            15  C1a C    15.7492  -15.9958
            16  C1b C    18.5109  -11.9987
            17  O1a O    17.6849  -11.1796
            18  O1a O    14.1186  -15.2016
            19  O1a O    14.5314  -16.2056
            20  O1a O    18.5074  -11.1796
            21  C1z C    16.9813  -13.5538
            22  C1y C    17.6849  -13.9760
            23  C1x C    18.3084  -13.4366
            24  C1x C    17.1684  -12.7491
BOND        27
            1     1   5 1 #Up
            2    22   6 1
            3     2   8 1
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     7  12 1
            8     9  13 1
            9     9  14 1 #Down
            10    9  15 1 #Up
            11   12  16 1 #Down
            12   12  17 1 #Up
            13   13  18 1 #Down
            14   14  19 1
            15   16  20 1
            16    6  10 1
            17    8  12 1
            18   11  13 1
            19   21   1 1
            20   21   2 1
            21    1   3 1
            22   21  22 1
            23   22  23 1
            24   23   7 1
            25    7  24 1 #Up
            26   21  24 1 #Up
            27    1   4 1
///
ENTRY       C06089                      Compound
NAME        ent-Copalyl diphosphate;
            (-)-Copalyl diphosphate
FORMULA     C20H36O7P2
MASS        450.1936
REMARK
REACTION    R02068 R05092 R09119 R09120 R09121
PATHWAY     ko00904  Diterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.2.3.19        4.2.3.28        4.2.3.29        4.2.3.30
            5.5.1.13
DBLINKS     PubChem: 8355
            ChEBI: 28151
            LIPIDMAPS: LMPR0104030001
            KNApSAcK: C00000880
            3DMET: B01969
            NIKKAJI: J748.296E
ATOM        29
            1   C1z C     1.6486  -11.9710
            2   C1y C     1.6451  -12.8081
            3   C1y C     2.3807  -11.5576
            4   C1x C     0.9198  -11.5542
            5   C1a C     1.6417  -11.1443
            6   C1z C     0.9198  -13.2283
            7   C1x C     2.3738  -13.2318
            8   C2y C     3.0991  -11.9779
            9   C1b C     2.3842  -10.7164
            10  C1x C     0.1987  -11.9710
            11  C1x C     0.1987  -12.8081
            12  C1a C     1.1337  -14.0378
            13  C1a C     0.6956  -14.0378
            14  C1x C     3.0991  -12.8150
            15  C2a C     3.5091  -11.7115
            16  C1b C     3.1095  -10.2996
            17  C2c C     3.8348  -10.7309
            18  C2b C     3.8279  -11.5611
            19  C1a C     4.5600  -10.3176
            20  C1b C     4.5462  -11.9814
            21  O2b O     5.2708  -11.5749
            22  P1b P     6.1086  -11.5714
            23  O2c O     6.9457  -11.5714
            24  O1c O     6.1052  -10.7344
            25  O1c O     6.1052  -12.4085
            26  P1b P     7.7828  -11.5714
            27  O1c O     8.6198  -11.5714
            28  O1c O     7.7793  -10.7344
            29  O1c O     7.7793  -12.4085
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29    8  14 1
            30   10  11 1
///
ENTRY       C06090                      Compound
NAME        ent-Kaurene;
            ent-Kaur-16-ene
FORMULA     C20H32
MASS        272.2504
REMARK
REACTION    R05092 R06195 R06196 R06291 R08401
PATHWAY     ko00904  Diterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.78      4.2.3.19
DBLINKS     PubChem: 8356
            ChEBI: 15415
            LIPIDMAPS: LMPR0104130001
            KNApSAcK: C00007253
            3DMET: B05159
            NIKKAJI: J144.066G
ATOM        20
            1   C1z C    25.5558  -18.1313
            2   C1y C    24.3774  -17.4462
            3   C1x C    26.7086  -17.4462
            4   C1x C    25.5558  -19.5020
            5   C1x C    26.7086  -18.8038
            6   C1z C    23.1862  -18.1250
            7   C1x C    24.3436  -16.0820
            8   C1y C    26.7130  -16.0949
            9   C1x C    24.3709  -20.1936
            10  C2y C    27.8723  -16.7672
            11  C1y C    23.1799  -19.5020
            12  C1x C    21.9949  -17.4397
            13  C1a C    23.1734  -16.7737
            14  C1x C    25.5283  -15.4032
            15  C2a C    29.1596  -16.4214
            16  C1z C    21.9949  -20.1871
            17  C1x C    20.8102  -18.1250
            18  C1x C    20.8102  -19.4892
            19  C1a C    22.3473  -21.5065
            20  C1a C    21.6300  -21.5065
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    6  13 1 #Down
            13    7  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   16  19 1
            19   16  20 1
            20    8  10 1
            21    8  14 1
            22    9  11 1
            23   17  18 1
///
ENTRY       C06091                      Compound
NAME        Aconitine
FORMULA     C34H47NO11
MASS        645.3149
REMARK
REACTION    R06195
PATHWAY     ko00904  Diterpenoid biosynthesis
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
DBLINKS     CAS: 302-27-2
            PubChem: 8357
            ChEBI: 2430
            KNApSAcK: C00001611
            3DMET: B01970
            NIKKAJI: J9.871J
ATOM        46
            1   C1z C    -1.2103   -0.0862
            2   C1y C    -1.2103   -0.8552
            3   C1y C    -0.6586    0.3552
            4   C1y C    -1.2207    0.6793
            5   C1y C    -1.8724    0.2966
            6   C1z C    -1.8724   -1.2379
            7   C1y C    -0.6345   -1.3138
            8   C1y C     0.0483    0.1966
            9   C1x C    -0.7241    1.0759
            10  C1y C     0.0862   -1.1379
            11  N1y N    -2.1517   -0.5207
            12  C1x C    -2.5414   -0.0862
            13  O2a O    -1.8724    1.0621
            14  C1x C    -2.1862   -1.9000
            15  C1y C    -2.5414   -0.8552
            16  C1b C    -1.5724   -1.9000
            17  O2a O    -0.8000   -2.0621
            18  C1z C     0.3966   -0.4414
            19  C1y C     0.4207    0.8172
            20  C1z C    -0.0586    1.3621
            21  C1b C    -2.8138   -0.1379
            22  C1a C    -2.5379    1.4483
            23  O1a O    -3.2034   -1.2379
            24  O2a O    -1.5793   -2.6690
            25  C1a C    -0.2310   -2.5793
            26  C1y C     1.2897   -0.0241
            27  O7a O     1.0552   -0.8207
            28  O7a O     1.7241    1.4655
            29  C1y C     0.6655    1.3655
            30  O1a O     0.1034    2.0724
            31  C1a C    -3.4793   -0.5207
            32  C1a C    -2.1724   -3.0035
            33  O1a O     1.9586   -0.4000
            34  C7a C     1.0552   -1.5862
            35  C7a C     2.3517    1.1069
            36  O2a O     1.1207    1.9828
            37  C1a C     1.7207   -1.9724
            38  O6a O     0.3897   -1.9690
            39  C8y C     2.9759    1.4655
            40  O6a O     2.3517    0.3862
            41  C1a C     0.8207    2.6862
            42  C8x C     3.5966    1.1069
            43  C8x C     2.9759    2.1862
            44  C8x C     4.2241    1.4655
            45  C8x C     3.5966    2.5483
            46  C8x C     4.2207    2.1862
BOND        52
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9    10   4 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Down
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   11  21 1
            21   13  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   19  28 1 #Down
            28   20  29 1
            29   20  30 1 #Up
            30   21  31 1
            31   24  32 1
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1
            35   29  36 1 #Up
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   35  40 2
            40   36  41 1
            41   39  42 2
            42   39  43 1
            43   42  44 1
            44   43  45 2
            45   44  46 2
            46    7  10 1
            47   10  18 1
            48   11  14 1
            49   12  15 1
            50   19  20 1
            51   26  29 1
            52   45  46 1
///
ENTRY       C06092                      Compound
NAME        Veatchine
FORMULA     C22H33NO2
MASS        343.2511
REMARK
REACTION    R06196
PATHWAY     ko00904  Diterpenoid biosynthesis
DBLINKS     PubChem: 8358
            KNApSAcK: C00001672
            3DMET: B05160
            NIKKAJI: J4.177G
ATOM        25
            1   C1z C    -0.3621   -0.0483
            2   C1y C     0.2310    0.2966
            3   C1y C    -0.3621   -0.7379
            4   C1y C    -0.3690    0.6414
            5   C1x C    -0.9621    0.2966
            6   C1z C     0.8241   -0.0483
            7   C1x C     0.2345    0.9828
            8   C1z C    -0.9621   -1.0828
            9   C1x C     0.2345   -1.0828
            10  N1y N    -1.0828   -0.4483
            11  O2x O    -0.7207    1.2379
            12  C1x C    -1.5586   -0.0483
            13  C1x C     1.4241    0.2966
            14  C1y C     1.4172   -0.3862
            15  C1x C     0.8276   -0.7345
            16  C1x C     0.8276    1.3241
            17  C1x C    -1.6586   -1.2310
            18  C1x C    -1.5586   -0.7379
            19  C1a C    -0.9690   -1.7690
            20  C1x C    -1.7586    0.6448
            21  C1x C    -1.4069    1.2414
            22  C1y C     1.4241    0.9793
            23  C2y C     2.0138    0.6414
            24  O1a O     1.5931   -1.0483
            25  C2a C     2.6759    0.8207
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9    10   4 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1
            18    8  19 1 #Up
            19   10  20 1 #Down
            20   11  21 1
            21   13  22 1
            22   14  23 1
            23   14  24 1 #Down
            24   23  25 2
            25    9  15 1
            26   10  17 1
            27   12  18 1
            28   16  22 1
            29   20  21 1
            30   22  23 1
///
ENTRY       C06093                      Compound
NAME        Gibberellin A12 aldehyde
FORMULA     C20H28O3
MASS        316.2038
REMARK
REACTION    R06295 R06297 R06328 R06341
PATHWAY     ko00904  Diterpenoid biosynthesis
            map01070  Biosynthesis of plant hormones
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.79
DBLINKS     CAS: 19436-07-8
            PubChem: 8359
            ChEBI: 15610
            LIPIDMAPS: LMPR0104170006
            KNApSAcK: C00000886
            3DMET: B05161
            NIKKAJI: J555.881F
ATOM        23
            1   C1z C    29.7608  -16.1546
            2   C1y C    29.7741  -17.4721
            3   C1y C    28.6223  -15.4862
            4   C1x C    30.9126  -15.4927
            5   C1x C    30.8994  -16.8035
            6   C1y C    27.4837  -17.4721
            7   C4a C    31.0053  -18.1870
            8   C1z C    27.4837  -16.1546
            9   C1x C    28.6290  -14.1755
            10  C1y C    30.9126  -14.1755
            11  C2y C    32.0446  -14.8241
            12  C1z C    26.3319  -18.1340
            13  O4a O    30.9988  -19.6233
            14  C1x C    26.3319  -15.4862
            15  C1a C    27.4705  -14.8241
            16  C1x C    29.7675  -13.5136
            17  C2a C    33.3155  -14.4799
            18  C1x C    25.1868  -17.4721
            19  C6a C    25.6633  -19.2791
            20  C1a C    26.9806  -19.2791
            21  C1x C    25.1868  -16.1546
            22  O6a O    24.3395  -19.2726
            23  O6a O    26.3187  -20.4244
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    8  15 1 #Down
            15    9  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   14  21 1
            21   19  22 1
            22   19  23 2
            23    6   8 1
            24   10  11 1 #Up
            25   10  16 1
            26   18  21 1
///
ENTRY       C06094                      Compound
NAME        Gibberellin A53
FORMULA     C20H28O5
MASS        348.1937
REMARK
REACTION    R05097 R06329 R06340
PATHWAY     ko00904  Diterpenoid biosynthesis
ENZYME      1.14.11.12
DBLINKS     CAS: 51576-08-0
            PubChem: 8360
            ChEBI: 27433
            LIPIDMAPS: LMPR0104170007
            KNApSAcK: C00000053
            3DMET: B01971
            NIKKAJI: J4.770H
ATOM        25
            1   C1z C    29.7778  -16.1437
            2   C1y C    29.7906  -17.4599
            3   C1y C    28.6407  -15.4794
            4   C1x C    30.9277  -15.4859
            5   C1x C    30.9150  -16.7953
            6   C1y C    27.5037  -17.4662
            7   C6a C    31.0172  -18.1754
            8   C1z C    27.5037  -16.1437
            9   C1x C    28.6471  -14.1635
            10  C1z C    30.9277  -14.1698
            11  C2y C    32.0586  -14.8150
            12  C1z C    26.3538  -18.1305
            13  O6a O    32.2629  -17.4471
            14  O6a O    31.0109  -19.6126
            15  C1x C    26.3538  -15.4794
            16  C1a C    27.4909  -14.8150
            17  C1x C    29.7843  -13.5117
            18  O1a O    32.0586  -13.5054
            19  C2a C    33.3234  -14.4764
            20  C1x C    25.2101  -17.4662
            21  C6a C    25.6829  -19.2614
            22  C1a C    27.0053  -19.2614
            23  C1x C    25.2101  -16.1437
            24  O6a O    24.3733  -19.2549
            25  O6a O    26.3410  -20.4048
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    8  15 1
            15    8  16 1 #Down
            16    9  17 1
            17   10  18 1 #Down
            18   11  19 2
            19   12  20 1
            20   12  21 1 #Down
            21   12  22 1 #Up
            22   15  23 1
            23   21  24 1
            24   21  25 2
            25    6   8 1
            26   10  11 1 #Up
            27   10  17 1
            28   20  23 1
///
ENTRY       C06095                      Compound
NAME        Gibberellin A44 diacid;
            Gibberellin A44 open lactone
FORMULA     C20H28O6
MASS        364.1886
REMARK
REACTION    R03806 R05097 R06330
PATHWAY     ko00904  Diterpenoid biosynthesis
ENZYME      1.14.11.12
DBLINKS     CAS: 88373-65-3
            PubChem: 8361
            ChEBI: 27531
            LIPIDMAPS: LMPR0104170008
            3DMET: B01972
            NIKKAJI: J2.761.056K
ATOM        26
            1   C1y C    27.4645  -17.5029
            2   C1z C    29.7503  -16.1736
            3   C1y C    28.6129  -15.5091
            4   C1y C    29.7567  -17.4900
            5   C1x C    30.8941  -15.5156
            6   C1x C    30.8813  -16.8255
            7   C1z C    27.4692  -16.1736
            8   C1x C    28.6129  -14.1929
            9   C6a C    30.9835  -18.2056
            10  C1z C    30.8941  -14.1992
            11  C2y C    32.0250  -14.8446
            12  C1x C    26.3190  -15.5091
            13  C1b C    27.4564  -14.8446
            14  C1x C    29.7503  -13.5411
            15  C1z C    26.3190  -18.1610
            16  O6a O    32.2294  -17.4772
            17  O6a O    30.9772  -19.6434
            18  O1a O    32.0250  -13.5347
            19  C2a C    33.2903  -14.5058
            20  C1x C    25.1816  -16.1736
            21  O1a O    26.2487  -14.1545
            22  C1x C    25.1816  -17.4963
            23  C6a C    25.6480  -19.2919
            24  C1a C    26.9707  -19.2919
            25  O6a O    24.3381  -19.2856
            26  O6a O    26.3062  -20.4356
BOND        29
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 1
            6     3   8 1
            7     4   1 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    1  15 1
            15    9  16 1
            16    9  17 2
            17   10  18 1 #Down
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   15  22 1
            22   15  23 1 #Down
            23   15  24 1 #Up
            24   23  25 1
            25   23  26 2
            26    7   1 1
            27   10  11 1 #Up
            28   10  14 1
            29   20  22 1
///
ENTRY       C06096                      Compound
NAME        Gibberellin A29
FORMULA     C19H24O6
MASS        348.1573
REMARK
REACTION    R03809 R06344
PATHWAY     ko00904  Diterpenoid biosynthesis
ENZYME      1.14.11.13
DBLINKS     PubChem: 8362
            ChEBI: 28040
            LIPIDMAPS: LMPR0104170009
            KNApSAcK: C00000029
            3DMET: B05162
            NIKKAJI: J4.759G
ATOM        25
            1   C1z C    30.2444  -24.6383
            2   C1y C    30.2509  -25.8634
            3   C1y C    31.2900  -24.0226
            4   O7x O    30.1611  -23.2335
            5   C1x C    29.1668  -24.0161
            6   C1y C    32.3548  -25.8571
            7   C1z C    29.1668  -26.4728
            8   C1z C    32.3484  -24.6320
            9   C1x C    31.2900  -22.8038
            10  C7x C    27.8518  -26.8385
            11  C1y C    28.1148  -24.6383
            12  C6a C    33.4966  -26.5242
            13  C1x C    28.1148  -25.8571
            14  C1a C    29.1605  -27.7621
            15  C1x C    33.4132  -24.0226
            16  C1x C    33.4132  -25.2412
            17  C1x C    32.3484  -22.1944
            18  O6a O    26.9602  -27.4543
            19  O1a O    26.9987  -23.9841
            20  O6a O    34.6448  -25.8443
            21  O6a O    33.5602  -27.8455
            22  C1z C    33.4132  -22.8101
            23  C2y C    34.4588  -23.4004
            24  O1a O    34.4588  -22.1881
            25  C2a C    35.6261  -23.0988
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1 #Up
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   10  18 2
            18   11  19 1 #Up
            19   12  20 1
            20   12  21 2
            21   15  22 1
            22   16  23 1
            23   22  24 1 #Down
            24   23  25 2
            25    6   8 1
            26    7  10 1 #Down
            27   11  13 1
            28   17  22 1
            29   22  23 1 #Up
///
ENTRY       C06098                      Compound
NAME        Zeaxanthin
FORMULA     C40H56O2
MASS        568.428
REMARK
REACTION    R06946 R07179 R07199 R07559 R07571 R07574 R07580 R07841
PATHWAY     ko00906  Carotenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.10.99.3       1.14.13.90      1.14.13.-       2.4.1.-
DBLINKS     CAS: 144-68-3
            PubChem: 8363
            ChEBI: 27547
            LIPIDMAPS: LMPR01070261
            LipidBank: VCA0007
            KNApSAcK: C00000931
            3DMET: B01973
            NIKKAJI: J5.830K
ATOM        42
            1   C2y C    52.6683  -22.0186
            2   C1z C    53.8791  -22.7092
            3   C2y C    52.6599  -20.6203
            4   C2b C    51.4406  -22.7092
            5   C1x C    55.0897  -22.0186
            6   C1x C    53.8705  -19.9210
            7   C1a C    51.4320  -19.9124
            8   C2b C    50.2384  -22.0100
            9   C1y C    55.0813  -20.6203
            10  C2c C    49.0192  -22.7092
            11  O1a O    56.2919  -19.8954
            12  C2b C    47.8083  -22.0016
            13  C1a C    49.0105  -24.1159
            14  C2b C    46.5804  -22.7006
            15  C2b C    45.3698  -22.0016
            16  C2c C    44.1506  -22.6922
            17  C2b C    42.9397  -21.9929
            18  C1a C    44.1419  -24.0989
            19  C2b C    41.7204  -22.6835
            20  C2b C    40.5098  -21.9844
            21  C2b C    39.2989  -22.6835
            22  C2c C    38.0883  -21.9929
            23  C2b C    36.8691  -22.6922
            24  C1a C    38.0797  -20.5862
            25  C2b C    35.6582  -22.0016
            26  C2b C    34.4477  -22.7006
            27  C2c C    33.2367  -22.0016
            28  C2b C    32.0259  -22.7092
            29  C1a C    33.2281  -20.5946
            30  C2b C    30.8153  -22.0100
            31  C2y C    29.6044  -22.7092
            32  C1z C    28.3852  -22.0100
            33  C2y C    29.6044  -24.1246
            34  C1x C    27.1659  -22.7176
            35  C1x C    28.3852  -24.8322
            36  C1a C    30.8153  -24.8238
            37  C1y C    27.1659  -24.1246
            38  O1a O    25.9382  -24.8238
            39  C1a C    29.3751  -21.0201
            40  C1a C    27.5305  -20.8989
            41  C1a C    53.1791  -23.9216
            42  C1a C    54.8690  -23.6991
BOND        43
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     8  10 1
            10    9  11 1 #Up
            11   10  12 2
            12   10  13 1
            13   12  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   22  24 1
            24   23  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   27  29 1
            29   28  30 2
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   32  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   37  38 1 #Up
            38    6   9 1
            39   35  37 1
            40   32  39 1
            41   32  40 1
            42    2  41 1
            43    2  42 1
///
ENTRY       C06099                      Compound
NAME        (+)-Limonene;
            (+)-(R)-Limonene;
            (+)-(4R)-Limonene
FORMULA     C10H16
MASS        136.1252
REMARK
REACTION    R06119 R06120 R06398
PATHWAY     ko00902  Monoterpenoid biosynthesis
            ko00903  Limonene and pinene degradation
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.80      1.14.13.-       4.2.3.20
DBLINKS     CAS: 5989-27-5
            PubChem: 8364
            ChEBI: 15382
            LIPIDMAPS: LMPR0102090013
            KNApSAcK: C00010868
            3DMET: B00899
            NIKKAJI: J9.591E
ATOM        10
            1   C1x C    30.9045  -16.1199
            2   C1x C    30.9045  -17.5199
            3   C1y C    32.1209  -18.2235
            4   C1x C    33.3301  -17.5199
            5   C2x C    33.3301  -16.1199
            6   C2y C    32.1209  -15.4234
            7   C1a C    32.1226  -14.0232
            8   C2c C    32.1226  -19.6236
            9   C2a C    30.9100  -20.3217
            10  C1a C    33.3370  -20.3186
BOND        10
            1     4   5 1
            2     5   6 2
            3     6   1 1
            4     6   7 1
            5     1   2 1
            6     3   8 1 #Down
            7     2   3 1
            8     8   9 2
            9     3   4 1
            10    8  10 1
///
ENTRY       C06102                      Compound
NAME        Adipate semialdehyde;
            Hexan-1-one-6-carboxylate;
            6-Oxohexanoate;
            6-Oxohexanoic acid
FORMULA     C6H10O3
MASS        130.063
REACTION    R05098 R05099 R05100 R05231 R05283 R05507
PATHWAY     ko00930  Caprolactam degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.2         1.1.1.258       1.2.1.4         1.2.1.63
            2.6.1.-         3.7.1.11
DBLINKS     PubChem: 8366
            ChEBI: 2490
            3DMET: B00901
            NIKKAJI: J12.274B
ATOM        9
            1   C1b C    28.8349  -16.6227
            2   C1b C    30.0495  -17.3151
            3   C1b C    27.6204  -17.3210
            4   C6a C    31.2583  -16.6169
            5   C1b C    26.4118  -16.6287
            6   O6a O    32.4726  -17.3093
            7   O6a O    31.2583  -15.2088
            8   C4a C    25.1972  -17.3328
            9   O4a O    25.2030  -18.7350
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 2
///
ENTRY       C06103                      Compound
NAME        6-Hydroxyhexanoic acid;
            6-Hydroxyhexanoate
FORMULA     C6H12O3
MASS        132.0786
REMARK
REACTION    R03751 R05231 R05283
PATHWAY     ko00930  Caprolactam degradation
ENZYME      1.1.1.2         1.1.1.258       3.1.1.17
DBLINKS     CAS: 1191-25-9
            PubChem: 8367
            ChEBI: 17869
            LipidBank: DFA0281
            3DMET: B00902
            NIKKAJI: J262.001D
ATOM        9
            1   C1b C    29.4600  -17.2773
            2   C1b C    30.6754  -17.9701
            3   C1b C    28.2447  -17.9760
            4   C6a C    31.8849  -17.2655
            5   C1b C    27.0354  -17.2832
            6   O6a O    33.1002  -17.9643
            7   O6a O    31.8849  -15.8624
            8   C1b C    25.8200  -17.9818
            9   O1a O    24.6047  -17.2890
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
///
ENTRY       C06104                      Compound
NAME        Adipate;
            Adipic acid;
            Hexanedioate;
            Hexan-1,6-dicarboxylate
FORMULA     C6H10O4
MASS        146.0579
REMARK      Same as: D08839
REACTION    R05099 R06944
PATHWAY     ko00930  Caprolactam degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.4         1.2.1.63        6.2.1.-
DBLINKS     CAS: 124-04-9
            PubChem: 8368
            ChEBI: 30832
            KNApSAcK: C00001178
            3DMET: B00903
            NIKKAJI: J10.057I
ATOM        10
            1   C6a C    25.8062  -17.2979
            2   C1b C    27.0209  -16.5939
            3   O6a O    24.5975  -16.6054
            4   O6a O    25.8122  -18.7004
            5   C1b C    28.2356  -17.2921
            6   C1b C    29.4444  -16.5879
            7   C1b C    30.6591  -17.2861
            8   C6a C    31.8738  -16.5821
            9   O6a O    33.0825  -17.2746
            10  O6a O    31.8678  -15.1796
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C06105                      Compound
NAME        Cyclohexane-1,2-dione
FORMULA     C6H8O2
MASS        112.0524
REACTION    R03278 R05100
PATHWAY     ko00930  Caprolactam degradation
ENZYME      1.1.1.174       3.7.1.11
DBLINKS     CAS: 765-87-7
            PubChem: 8369
            ChEBI: 41674
            PDB-CCD: CXO
            3DMET: B00904
            NIKKAJI: J75.392K
ATOM        8
            1   C5x C    29.4676  -16.9744
            2   C5x C    28.2613  -16.2718
            3   C1x C    29.4676  -18.3737
            4   O5x O    30.6796  -16.2776
            5   C1x C    27.0435  -16.9744
            6   O5x O    28.2613  -14.8723
            7   C1x C    28.2613  -19.0764
            8   C1x C    27.0435  -18.3737
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 1
            8     7   8 1
///
ENTRY       C06108                      Compound
NAME        Fluoroacetate;
            Fluoroacetic acid;
            Cymonic acid;
            Gifblaar poison;
            HFA;
            UN 2642
FORMULA     C2H3FO2
MASS        78.0117
REACTION    R02857 R07156
ENZYME      1.2.1.69        3.8.1.3
DBLINKS     CAS: 144-49-0
            PubChem: 8370
            ChEBI: 30775
            KNApSAcK: C00001196
            3DMET: B00905
            NIKKAJI: J2.550J
ATOM        5
            1   C6a C    -0.2103   -0.0034
            2   C1b C     0.3172   -0.3000
            3   O6a O    -0.7241   -0.3034
            4   O6a O    -0.2138    0.5966
            5   X   F     0.8310    0.0069
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C06109                      Compound
NAME        Cytochrome P-450 oxidized form
REACTION    R05102
ENZYME      1.6.2.4
DBLINKS     PubChem: 8371
///
ENTRY       C06110                      Compound
NAME        Cytochrome P-450 reduced form
REACTION    R05102
ENZYME      1.6.2.4
DBLINKS     PubChem: 8372
///
ENTRY       C06111                      Compound
NAME        Nerolidyl diphosphate;
            NPP
FORMULA     C15H28O7P2
MASS        382.131
REMARK
REACTION    R02310
PATHWAY     ko00909  Sesquiterpenoid biosynthesis
ENZYME      5.5.1.-
DBLINKS     PubChem: 8373
            3DMET: B05163
            NIKKAJI: J683.186I
ATOM        24
            1   C1d C     0.7655   -0.0655
            2   O2b O     1.4793    0.3483
            3   C1b C     0.0517    0.3483
            4   C2b C     1.1759   -0.7828
            5   C1a C     0.3448   -0.7828
            6   P1b P     2.3069    0.3483
            7   C1b C    -0.6655   -0.0655
            8   C2a C     1.8931   -1.1966
            9   O2c O     3.1379    0.3483
            10  O1c O     2.3034   -0.4793
            11  O1c O     2.3034    1.1793
            12  C2b C    -1.3828    0.3483
            13  P1b P     3.9655    0.3483
            14  C2c C    -2.1000   -0.0655
            15  O1c O     4.7966    0.3483
            16  O1c O     3.9621   -0.4793
            17  O1c O     3.9621    1.1793
            18  C1b C    -2.8172    0.3483
            19  C1a C    -2.1000   -0.8966
            20  C1b C    -3.5345   -0.0655
            21  C2b C    -4.2483    0.3483
            22  C2c C    -4.9621   -0.0655
            23  C1a C    -5.6793    0.3483
            24  C1a C    -4.9621   -0.8966
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   14  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   22  24 1
///
ENTRY       C06112                      Compound
NAME        L-Glutamyl-tRNA(Gln);
            Glu-tRNA(Gln);
            Glutamyl-tRNA(Gln)
FORMULA     C20H28N6O13PR(C5H8O6PR)n
REACTION    R03651 R03905
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
            ko01100  Metabolic pathways
ENZYME      6.1.1.24        6.3.5.7
DBLINKS     PubChem: 8374
            ChEBI: 29165
ATOM        54
            1   C1c C     5.9976  -25.2279
            2   C1b C     6.6976  -24.7934
            3   C7a C     5.2700  -24.8382
            4   N1a N     6.0217  -26.0520
            5   C1b C     7.4252  -25.1796
            6   O6a O     4.5872  -25.3072
            7   O7a O     5.2803  -24.0141
            8   C6a C     8.1252  -24.7451
            9   O6a O     8.8527  -25.1348
            10  O6a O     8.0976  -23.9210
            11  N4y N     5.7997  -22.0301
            12  C8y C     6.4301  -22.4639
            13  C8x C     6.0859  -21.2066
            14  C8y C     7.1611  -21.9301
            15  N5x N     6.5094  -23.3010
            16  N5x N     6.9405  -21.2101
            17  C8y C     7.9018  -22.2535
            18  C8x C     7.2914  -23.6493
            19  N5x N     7.9983  -23.1321
            20  N1a N     8.5527  -21.7639
            21  C1y C     1.3069  -19.7413
            22  C1y C     1.0552  -18.9867
            23  C1y C     2.1130  -19.7413
            24  O2b O     0.7379  -20.7750
            25  O2x O     1.6966  -18.5178
            26  C1b C     0.6690  -18.1806
            27  C1y C     2.3434  -18.9971
            28  O1a O     2.5889  -20.3826
            29  P1b P     0.7379  -21.5742
            30  O2b O    -0.1234  -18.1806
            31  R   R     3.1047  -18.7599
            32  O2b O     2.3262  -21.5811
            33  O1c O     0.7379  -22.3633
            34  O1c O    -0.0510  -21.5742
            35  P1b P    -1.4427  -18.1806
            36  C1b C     3.2185  -21.5811
            37  O2b O    -1.4427  -17.3883
            38  O1c O    -1.4427  -18.9764
            39  O1c O    -2.2350  -18.1806
            40  C1y C     3.7634  -22.3770
            41  C1y C    -1.4427  -16.5958
            42  C1y C     4.0074  -23.1315
            43  O2x O     4.4005  -21.9115
            44  C1y C    -1.6909  -15.8379
            45  C1y C    -0.6331  -16.5958
            46  C1y C     4.8206  -23.1315
            47  O1a O     3.5676  -23.8227
            48  C1y C     5.0523  -22.3874
            49  O2x O    -1.0538  -15.3818
            50  C1b C    -2.0661  -15.0818
            51  C1y C    -0.3986  -15.8483
            52  O1a O    -0.1613  -17.2331
            53  O1a O    -2.8551  -15.0818
            54  R   R     0.3628  -15.6103
BOND        58
            1    12  15 1
            2    13  16 2
            3    14  17 1
            4    15  18 2
            5    17  19 2
            6    17  20 1
            7    14  16 1
            8    18  19 1
            9     1   2 1
            10    1   3 1
            11    1   4 1 #Down
            12    2   5 1
            13    3   6 2
            14    3   7 1
            15    5   8 1
            16    8   9 1
            17    8  10 2
            18   11  12 1
            19   11  13 1
            20   12  14 2
            21   21  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   23  28 1 #Down
            28   24  29 1
            29   26  30 1
            30   27  31 1 #Up
            31   29  32 1
            32   29  33 1
            33   29  34 2
            34   30  35 1
            35   32  36 1
            36   35  37 1
            37   35  38 1
            38   35  39 2
            39   40  36 1 #Up
            40   41  37 1 #Down
            41   40  42 1
            42   40  43 1
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   44  49 1
            49   44  50 1 #Up
            50   45  51 1
            51   45  52 1 #Down
            52   46   7 1 #Down
            53   48  11 1 #Up
            54   50  53 1
            55   51  54 1 #Up
            56   25  27 1
            57   46  48 1
            58   49  51 1
BRACKET     1    -0.7900  -18.6200   -0.7900  -17.7400
            1     1.4900  -21.1000    1.4900  -21.9800
            1  n
  ORIGINAL  1   21  22  23  24  25  26  27  28  29  30  31  33  34
  REPEAT    1
///
ENTRY       C06113                      Compound
NAME        L-Aspartyl-tRNA(Asn);
            Asp-tRNA(Asn);
            Aspartyl-tRNA(Asn)
FORMULA     C14H22NO13PR2(C5H8O6PR)n
REACTION    R03647 R04212
PATHWAY     ko00970  Aminoacyl-tRNA biosynthesis
ENZYME      6.1.1.23        6.3.5.6
DBLINKS     PubChem: 8375
            ChEBI: 29151
ATOM        44
            1   C1y C     0.1172    0.4690
            2   C1y C    -0.1276    1.2310
            3   C1y C     0.9310    0.4690
            4   O2b O    -0.4414   -0.5586
            5   O2x O     0.5069    1.6897
            6   C1b C    -0.5103    2.0345
            7   C1y C     1.1655    1.2207
            8   O1a O     1.5000   -0.2034
            9   P1b P    -0.4414   -1.3552
            10  O2b O    -1.3069    2.0345
            11  R   R     1.9276    1.4621
            12  O2b O     1.1414   -1.3655
            13  O1c O    -0.4414   -2.1414
            14  O1c O    -1.2310   -1.3552
            15  P1b P    -2.6276    2.0345
            16  C1b C     2.0379   -1.3655
            17  O2b O    -2.6276    2.8310
            18  O1c O    -2.6276    1.2414
            19  O1c O    -3.4207    2.0345
            20  C1y C     2.5759   -2.1586
            21  C1y C    -2.6276    3.6207
            22  C1y C     2.8276   -2.9172
            23  O2x O     3.2172   -1.6965
            24  C1y C    -2.8690    4.3793
            25  C1y C    -1.8172    3.6207
            26  C1y C     3.6379   -2.9172
            27  O7a O     2.2897   -3.7759
            28  C1y C     3.8690   -2.1724
            29  O2x O    -2.2345    4.8448
            30  C1b C    -3.2448    5.1483
            31  C1y C    -1.5793    4.3655
            32  O1a O    -1.3414    2.9793
            33  O1a O     4.2621   -3.6345
            34  C7a C     1.6035   -3.3759
            35  R   R     4.6310   -1.9310
            36  O1a O    -4.0448    5.1483
            37  R   R    -0.8207    4.6069
            38  C1c C     0.9172   -3.7759
            39  O6a O     1.6000   -2.5862
            40  C1b C     0.2345   -3.3759
            41  N1a N     0.9138   -4.5690
            42  C6a C    -0.4483   -3.7759
            43  O6a O    -1.1621   -3.3724
            44  O6a O    -0.4448   -4.5931
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1 #Up
            35   30  36 1
            36   31  37 1 #Up
            37   34  38 1
            38   34  39 2
            39   38  40 1
            40   38  41 1 #Up
            41   40  42 1
            42   42  43 1
            43   42  44 2
            44    5   7 1
            45   26  28 1
            46   29  31 1
BRACKET     1    -2.0207    1.6276   -2.0207    2.5207
            1     0.2690   -0.8621    0.2690   -1.7517
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C06114                      Compound
NAME        gamma-Glutamyl-beta-aminopropiononitrile;
            gamma-Glutamyl-3-aminopropiononitrile
FORMULA     C8H13N3O3
MASS        199.0957
REACTION    R03971
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      2.3.2.2
DBLINKS     PubChem: 8376
            3DMET: B01974
            NIKKAJI: J2.761.127C
ATOM        14
            1   C5a C    -0.3207   -0.1379
            2   C1b C     0.3310    0.2379
            3   N1b N    -0.9690    0.2345
            4   O5a O    -0.3241   -0.8897
            5   C1b C     0.9759   -0.1310
            6   C1b C    -1.6241   -0.1379
            7   C1c C     1.6276    0.2414
            8   C1b C    -2.2793    0.2379
            9   C6a C     2.2759   -0.1276
            10  N1a N     1.6207    0.9966
            11  C3b C    -2.9310   -0.1310
            12  O6a O     2.9276    0.2483
            13  O6a O     2.2724   -0.8828
            14  N3a N    -3.5862    0.2414
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   11  14 3
///
ENTRY       C06115                      Compound
NAME        L-Arabinofuranose
FORMULA     C5H10O5
MASS        150.0528
DBLINKS     PubChem: 8377
            ChEBI: 6178
            NIKKAJI: J1.342.746A
ATOM        10
            1   C1y C    -0.4069    0.3621
            2   C1y C    -0.1759   -0.3517
            3   O2x O     0.2000    0.8034
            4   C1b C    -1.1345    0.5621
            5   C1y C     0.5759   -0.3517
            6   O1a O    -0.3759   -1.0724
            7   C1y C     0.8069    0.3621
            8   O1a O    -1.7828    0.1897
            9   O1a O     0.7621   -1.0724
            10  O1a O     1.5241    0.5621
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Down
            9     7  10 1 #Either
            10    5   7 1
///
ENTRY       C06118                      Compound
NAME        4-(4-Deoxy-alpha-D-gluc-4-enuronosyl)-D-galacturonate;
            4-(4-Deoxy-alpha-D-galact-4-enuronosyl)-D-galacturonate;
            Unsaturated digalacturonate
FORMULA     C12H16O12
MASS        352.0642
REMARK      Same as: G10587
REACTION    R02361 R04382
PATHWAY     ko00040  Pentose and glucuronate interconversions
ENZYME      4.2.2.2         4.2.2.6         4.2.2.9
DBLINKS     PubChem: 8378
            ChEBI: 27450
            PDB-CCD: UNF
            3DMET: B01975
            NIKKAJI: J2.761.155I
ATOM        24
            1   C1y C    27.4831  -25.6542
            2   C1y C    27.4831  -24.2502
            3   O2a O    26.2649  -26.3531
            4   C1y C    28.7014  -26.3596
            5   O2x O    28.7014  -23.5513
            6   C6a C    26.2649  -23.5513
            7   C1y C    25.0723  -27.0584
            8   C1y C    29.9131  -25.6542
            9   O1a O    28.6820  -27.7636
            10  C1y C    29.9131  -24.2502
            11  O6a O    26.2586  -22.1536
            12  O6a O    25.0595  -24.2437
            13  O2x O    23.8606  -26.3596
            14  C1y C    25.0723  -28.4560
            15  O1a O    31.1185  -26.3596
            16  O1a O    31.1185  -23.5449
            17  C2y C    22.6423  -27.0584
            18  C1y C    23.8606  -29.1615
            19  O1a O    26.2649  -29.1615
            20  C2x C    22.6423  -28.4560
            21  C6a C    21.4243  -26.3596
            22  O1a O    23.8414  -30.5655
            23  O6a O    21.4178  -24.9554
            24  O6a O    20.2123  -27.0455
BOND        25
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   10  16 1 #Up
            16   13  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   17  20 2
            20   17  21 1
            21   18  22 1 #Up
            22   21  23 1
            23   21  24 2
            24    8  10 1
            25   18  20 1
///
ENTRY       C06121                      Compound
NAME        3-Ketosphingosine
FORMULA     C18H35NO2
MASS        297.2668
REMARK
REACTION    R04092 R05103
DBLINKS     PubChem: 8379
            LipidBank: DLB0004
            3DMET: B05164
            NIKKAJI: J2.761.157E
ATOM        21
            1   C2b C    16.0989  -15.8382
            2   C2b C    17.3093  -16.5324
            3   C5a C    14.8822  -16.5324
            4   C1b C    18.5321  -15.8382
            5   C1c C    13.6657  -15.8382
            6   O5a O    14.8822  -17.9396
            7   C1b C    19.7425  -16.5324
            8   C1b C    12.4491  -16.5324
            9   N1a N    13.6657  -14.4373
            10  C1b C    20.9592  -15.8382
            11  O1a O    11.2326  -15.8382
            12  C1b C    22.1696  -16.5324
            13  C1b C    23.3863  -15.8382
            14  C1b C    24.6028  -16.5324
            15  C1b C    25.8195  -15.8382
            16  C1b C    27.0299  -16.5324
            17  C1b C    28.2464  -15.8382
            18  C1b C    29.4692  -16.5324
            19  C1b C    30.6798  -15.8382
            20  C1b C    31.8963  -16.5324
            21  C1a C    33.1067  -15.8382
BOND        20
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       C06123                      Compound
NAME        Hexadecenal;
            2-trans-Hexadecenal
FORMULA     C16H30O
MASS        238.2297
REMARK
REACTION    R02463 R06516
ENZYME      1.3.1.27        4.1.2.27        4.1.2.-
DBLINKS     PubChem: 8380
            LIPIDMAPS: LMFA06000112
            LipidBank: DLD0089
            3DMET: B00906
            NIKKAJI: J346.316H
ATOM        17
            1   C1b C    22.1279  -16.5378
            2   C1b C    20.9196  -15.8337
            3   C1b C    23.3360  -15.8337
            4   C1b C    19.7051  -16.5378
            5   C1b C    24.5506  -16.5378
            6   C1b C    18.4968  -15.8337
            7   C1b C    25.7588  -15.8337
            8   C1b C    17.2887  -16.5378
            9   C1b C    26.9669  -16.5378
            10  C1b C    16.0806  -15.8337
            11  C2b C    28.1750  -15.8337
            12  C1b C    14.8659  -16.5378
            13  C2b C    29.3896  -16.5378
            14  C1b C    13.6578  -15.8337
            15  C1a C    12.4495  -16.5378
            16  C4a C    30.6025  -15.8376
            17  O4a O    31.8152  -16.5378
BOND        16
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 2
            13   12  14 1
            14   14  15 1
            15   13  16 1
            16   16  17 2
///
ENTRY       C06124                      Compound
NAME        Sphingosine 1-phosphate;
            Sphing-4-enine 1-phosphate
FORMULA     C18H38NO5P
MASS        379.2488
REMARK
COMMENT     lipid mediator
REACTION    R01926 R06516 R06521
PATHWAY     ko00600  Sphingolipid metabolism
            ko01100  Metabolic pathways
            ko04020  Calcium signaling pathway
            ko04080  Neuroactive ligand-receptor interaction
            ko04666  Fc gamma R-mediated phagocytosis
ENZYME      2.7.1.91        3.1.3.4         3.1.3.-         4.1.2.27
            4.1.2.-
DBLINKS     CAS: 26993-30-6
            PubChem: 8381
            ChEBI: 37550
            LIPIDMAPS: LMSP01050001
            LipidBank: PSP6001
            3DMET: B05165
            NIKKAJI: J627.163D
ATOM        25
            1   C2b C    16.0989  -15.8382
            2   C2b C    17.3093  -16.5324
            3   C1c C    14.8822  -16.5324
            4   C1b C    18.5321  -15.8382
            5   C1c C    13.6657  -15.8382
            6   O1a O    14.8822  -17.9396
            7   C1b C    19.7425  -16.5324
            8   C1b C    12.4491  -16.5324
            9   N1a N    13.6657  -14.4373
            10  C1b C    20.9592  -15.8382
            11  O2b O    11.2326  -15.8382
            12  C1b C    22.1696  -16.5324
            13  C1b C    23.3863  -15.8382
            14  C1b C    24.6028  -16.5324
            15  C1b C    25.8195  -15.8382
            16  C1b C    27.0299  -16.5324
            17  C1b C    28.2464  -15.8382
            18  C1b C    29.4692  -16.5324
            19  C1b C    30.6798  -15.8382
            20  C1b C    31.8963  -16.5324
            21  C1a C    33.1067  -15.8382
            22  P1b P     9.8326  -15.8382
            23  O1c O     9.8326  -14.4382
            24  O1c O     8.4326  -15.8382
            25  O1c O     9.8326  -17.2382
BOND        24
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   11  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
///
ENTRY       C06125                      Compound
NAME        Sulfatide;
            Galactosylceramidesulfate;
            Cerebroside 3-sulfate
FORMULA     C25H46NO11SR
REMARK      Same as: G11122
REACTION    R04017 R04856
PATHWAY     ko00600  Sphingolipid metabolism
            ko01100  Metabolic pathways
ENZYME      2.8.2.11        3.1.6.1         3.1.6.8
DBLINKS     PubChem: 8382
            ChEBI: 18318
            LIPIDMAPS: LMSP06020000
            LipidBank: GSG3051
ATOM        39
            1   C1y C    15.3671  -21.4590
            2   C1y C    15.3671  -22.8588
            3   O2x O    14.1434  -20.7591
            4   O2a O    16.5779  -20.7591
            5   C1y C    14.1434  -23.5658
            6   O1a O    16.5779  -23.5658
            7   C1y C    12.9254  -21.4590
            8   C1b C    17.7900  -20.0590
            9   C1y C    12.9254  -22.8588
            10  O2a O    14.1434  -24.9598
            11  C1b C    11.7264  -20.7591
            12  C1c C    19.0008  -20.7591
            13  O1a O    11.7264  -23.5658
            14  S4a S    14.1434  -26.3539
            15  O1a O    10.6611  -21.6666
            16  C1c C    20.2129  -20.0590
            17  N1b N    19.0008  -22.1529
            18  O1d O    12.7365  -26.3539
            19  O1d O    14.1434  -27.7535
            20  O1d O    15.5432  -26.3539
            21  C2b C    21.4239  -20.7591
            22  O1a O    20.2129  -18.6523
            23  C5a C    20.2129  -22.8530
            24  C2b C    22.6287  -20.0590
            25  O5a O    21.4239  -22.1529
            26  R   R    20.2129  -24.2528
            27  C1b C    23.8468  -20.7591
            28  C1b C    25.0588  -20.0590
            29  C1b C    26.2697  -20.7591
            30  C1b C    27.4875  -20.0590
            31  C1b C    28.6926  -20.7591
            32  C1b C    29.9104  -20.0590
            33  C1b C    31.1155  -20.7591
            34  C1b C    32.3334  -20.0590
            35  C1b C    33.5443  -20.7591
            36  C1b C    34.7563  -20.0590
            37  C1b C    35.9672  -20.7591
            38  C1b C    37.1721  -20.0590
            39  C1a C    38.3901  -20.7591
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1 #Up
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   14  18 2
            18   14  19 1
            19   14  20 2
            20   16  21 1
            21   16  22 1
            22   17  23 1
            23   21  24 2
            24   23  25 2
            25   23  26 1
            26   24  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39    7   9 1
///
ENTRY       C06126                      Compound
NAME        Digalactosylceramide;
            Gal-alpha1->4Gal-beta1->1'Cer
FORMULA     C31H56NO13R
REMARK      Same as: G00497
REACTION    R04016 R04019 R05105
PATHWAY     ko00600  Sphingolipid metabolism
ENZYME      2.4.1.-         2.8.2.11        3.2.1.22
DBLINKS     PubChem: 8383
            LIPIDMAPS: LMSP0509AA00
ATOM        46
            1   C1c C    20.8202   -8.0365
            2   C1c C    22.0081   -8.7352
            3   N1b N    20.7503   -6.6390
            4   C1b C    19.5625   -8.7352
            5   C2b C    23.1959   -8.0365
            6   O1a O    22.0081  -10.1327
            7   C5a C    22.0081   -5.9402
            8   O2a O    18.3746   -8.0365
            9   C2b C    24.4537   -8.6653
            10  O5a O    21.9382   -4.5427
            11  R   R    23.1959   -6.6390
            12  C1b C    25.6416   -7.9666
            13  C1b C    26.8993   -8.6653
            14  C1b C    28.0872   -7.9666
            15  C1b C    29.3449   -8.6653
            16  C1b C    30.5328   -7.9666
            17  C1b C    31.7206   -8.5954
            18  C1b C    32.9784   -7.8967
            19  C1b C    34.1662   -8.5954
            20  C1b C    35.4240   -7.8967
            21  C1b C    36.6119   -8.5954
            22  C1b C    37.7998   -7.8268
            23  C1b C    39.0576   -8.5256
            24  C1a C    40.2454   -7.8268
            25  O1a O    11.1774  -14.9541
            26  C1y C    11.1774  -13.6265
            27  C1y C    12.4352  -12.8579
            28  C1y C     9.9896  -12.8579
            29  C1y C    12.4352  -11.4603
            30  O1a O    13.8328  -13.8361
            31  C1y C     9.9896  -11.4603
            32  O1a O     8.8017  -13.5566
            33  O2a O    13.6231  -10.8314
            34  O2x O    11.1774  -10.8314
            35  C1b C     8.8017  -10.8314
            36  C1y C    14.8110  -10.1327
            37  O1a O     8.8017   -9.4339
            38  C1y C    14.8110   -8.7352
            39  C1y C    15.9989  -10.8314
            40  O2x O    15.9989   -8.0365
            41  C1b C    13.6231   -8.0365
            42  C1y C    17.1867  -10.1327
            43  O1a O    15.9989  -12.1591
            44  C1y C    17.1867   -8.7352
            45  O1a O    12.5051   -8.9448
            46  O1a O    18.3746  -10.8314
BOND        47
            1    23  24 1
            2     1   2 1
            3     1   3 1 #Down
            4     1   4 1
            5     2   5 1
            6     2   6 1 #Up
            7     3   7 1
            8     4   8 1
            9     5   9 2
            10    7  10 2
            11    7  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   26  25 1 #Up
            25   26  27 1
            26   26  28 1
            27   27  29 1
            28   27  30 1 #Down
            29   28  31 1
            30   28  32 1 #Up
            31   29  33 1 #Down
            32   29  34 1
            33   31  35 1 #Up
            34   36  33 1 #Up
            35   35  37 1
            36   36  38 1
            37   36  39 1
            38   38  40 1
            39   38  41 1 #Up
            40   39  42 1
            41   39  43 1 #Up
            42   40  44 1
            43   41  45 1
            44   42  46 1 #Down
            45   44   8 1 #Up
            46   31  34 1
            47   42  44 1
///
ENTRY       C06127                      Compound
NAME        Digalactosylceramidesulfate
FORMULA     C31H56NO16SR
REMARK      Same as: G10524
REACTION    R05105
PATHWAY     ko00600  Sphingolipid metabolism
ENZYME      2.8.2.11
DBLINKS     PubChem: 8384
            LIPIDMAPS: LMSP0602AM00
ATOM        50
            1   C1c C    20.8202   -8.0365
            2   C1c C    22.0081   -8.7352
            3   N1b N    20.7503   -6.6390
            4   C1b C    19.5625   -8.7352
            5   C2b C    23.1959   -8.0365
            6   O1a O    22.0081  -10.1327
            7   C5a C    22.0081   -5.9402
            8   O2a O    18.3746   -8.0365
            9   C2b C    24.4537   -8.6653
            10  O5a O    21.9382   -4.5427
            11  R   R    23.1959   -6.6390
            12  C1b C    25.6416   -7.9666
            13  C1b C    26.8993   -8.6653
            14  C1b C    28.0872   -7.9666
            15  C1b C    29.3449   -8.6653
            16  C1b C    30.5328   -7.9666
            17  C1b C    31.7206   -8.5954
            18  C1b C    32.9784   -7.8967
            19  C1b C    34.1662   -8.5954
            20  C1b C    35.4240   -7.8967
            21  C1b C    36.6119   -8.5954
            22  C1b C    37.7998   -7.8268
            23  C1b C    39.0576   -8.5256
            24  C1a C    40.2454   -7.8268
            25  O2a O    11.1774  -14.9541
            26  C1y C    11.1774  -13.6265
            27  C1y C    12.4352  -12.8579
            28  C1y C     9.9896  -12.8579
            29  C1y C    12.4352  -11.4603
            30  O1a O    13.8328  -13.8361
            31  C1y C     9.9896  -11.4603
            32  O1a O     8.8017  -13.5566
            33  O2a O    13.6231  -10.8314
            34  O2x O    11.1774  -10.8314
            35  C1b C     8.8017  -10.8314
            36  C1y C    14.8110  -10.1327
            37  O1a O     8.8017   -9.4339
            38  C1y C    14.8110   -8.7352
            39  C1y C    15.9989  -10.8314
            40  O2x O    15.9989   -8.0365
            41  C1b C    13.6231   -8.0365
            42  C1y C    17.1867  -10.1327
            43  O1a O    15.9989  -12.1591
            44  C1y C    17.1867   -8.7352
            45  O1a O    12.5051   -8.9448
            46  O1a O    18.3746  -10.8314
            47  S4a S    11.1774  -16.3541
            48  O1d O     9.7774  -16.3541
            49  O1d O    11.1774  -17.7541
            50  O1d O    12.5774  -16.3541
BOND        51
            1    23  24 1
            2     1   2 1
            3     1   3 1 #Down
            4     1   4 1
            5     2   5 1
            6     2   6 1 #Up
            7     3   7 1
            8     4   8 1
            9     5   9 2
            10    7  10 2
            11    7  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   26  25 1 #Up
            25   26  27 1
            26   26  28 1
            27   27  29 1
            28   27  30 1 #Down
            29   28  31 1
            30   28  32 1 #Up
            31   29  33 1 #Down
            32   29  34 1
            33   31  35 1 #Up
            34   36  33 1 #Up
            35   35  37 1
            36   36  38 1
            37   36  39 1
            38   38  40 1
            39   38  41 1 #Up
            40   39  42 1
            41   39  43 1 #Up
            42   40  44 1
            43   41  45 1
            44   42  46 1 #Down
            45   44   8 1 #Up
            46   31  34 1
            47   42  44 1
            48   25  47 1
            49   47  48 2
            50   47  49 2
            51   47  50 1
///
ENTRY       C06128                      Compound
NAME        GM4;
            N-Acetylneuraminyl-galactosylceramide;
            Neu5Ac-alpha2->3Gal-beta1->1'Cer
FORMULA     C36H63N2O16R
REMARK      Same as: G00317
REACTION    R04018
PATHWAY     ko00600  Sphingolipid metabolism
ENZYME      3.2.1.18
DBLINKS     PubChem: 8385
            LIPIDMAPS: LMSP0601AA00
ATOM        55
            1   O2a O    18.1790  -20.3279
            2   C1b C    19.3900  -21.0265
            3   C1c C    20.5542  -20.2813
            4   C1c C    21.7652  -20.9799
            5   N1b N    20.5542  -18.9307
            6   C2b C    22.9760  -20.2813
            7   O1a O    21.8117  -22.4237
            8   C5a C    21.7186  -18.1855
            9   C2b C    24.1869  -20.9799
            10  O5a O    21.7186  -16.8350
            11  R   R    22.9294  -18.8841
            12  C1b C    25.3978  -20.2348
            13  C1b C    26.6087  -20.9334
            14  C1b C    27.8195  -20.2348
            15  C1b C    29.0305  -20.8868
            16  C1b C    30.2413  -20.1882
            17  C1b C    31.4522  -20.8868
            18  C1b C    32.6631  -20.1882
            19  C1b C    33.8740  -20.8402
            20  C1b C    35.0848  -20.1416
            21  C1b C    36.2958  -20.8402
            22  C1b C    37.5066  -20.1416
            23  C1b C    38.7175  -20.7936
            24  C1a C    39.9284  -20.0951
            25  O2a O    15.7107  -24.4263
            26  C1y C    15.7573  -23.0291
            27  C1y C    16.9682  -22.3770
            28  C1y C    14.5464  -22.3305
            29  C1y C    16.9682  -21.0265
            30  O1a O    17.9462  -22.8894
            31  C1y C    14.5464  -20.9334
            32  O1a O    13.3355  -23.3556
            33  O2x O    15.8038  -20.2813
            34  C1b C    13.3821  -20.2348
            35  O1a O    12.2178  -20.9334
            36  C1z C    14.0341  -25.3577
            37  O2x O    12.8698  -24.6591
            38  C1x C    14.0341  -26.7549
            39  C6a C    15.2450  -25.9632
            40  C1y C    11.6589  -25.3577
            41  C1y C    12.8698  -27.4535
            42  O6a O    16.4093  -25.2646
            43  O6a O    15.2450  -27.4069
            44  C1y C    11.6589  -26.7549
            45  O1a O    12.8698  -28.8040
            46  C1c C    10.4481  -24.6125
            47  C1c C    10.4481  -23.2153
            48  C1b C     9.1906  -22.4703
            49  O1a O     9.1906  -21.0265
            50  O1a O     9.1906  -25.3577
            51  O1a O    11.6589  -22.4703
            52  N1b N    10.4481  -27.4535
            53  C5a C    10.4481  -28.8973
            54  C1a C     9.1906  -29.5958
            55  O5a O    11.6589  -29.5958
BOND        56
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Down
            5     4   6 1
            6     4   7 1 #Up
            7     5   8 1
            8     6   9 2
            9     8  10 2
            10    8  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   26  25 1 #Up
            25   26  27 1
            26   26  28 1
            27   27  29 1
            28   27  30 1 #Down
            29   28  31 1
            30   28  32 1 #Up
            31   29   1 1 #Up
            32   29  33 1
            33   31  34 1 #Up
            34   34  35 1
            35   31  33 1
            36   36  37 1
            37   36  25 1 #Down
            38   36  38 1
            39   36  39 1 #Up
            40   37  40 1
            41   38  41 1
            42   39  42 1
            43   39  43 2
            44   40  44 1
            45   41  45 1 #Down
            46   41  44 1
            47   40  46 1
            48   46  47 1
            49   47  48 1
            50   48  49 1
            51   46  50 1 #Down
            52   47  51 1 #Up
            53   44  52 1 #Up
            54   52  53 1
            55   53  54 1
            56   53  55 2
///
ENTRY       C06129                      Compound
NAME        Ceramidepentasaccharide
REACTION    R04644 R04645 R05106
DBLINKS     PubChem: 8386
///
ENTRY       C06130                      Compound
NAME        Gal-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3LacCer
FORMULA     C57H99N2O32R
REMARK      Same as: G00039
REACTION    R05107
DBLINKS     PubChem: 8387
ATOM        92
            1   C1c C    22.0082   -8.0064
            2   C1c C    23.2026   -8.7090
            3   N1b N    21.9379   -6.6013
            4   C1b C    20.7436   -8.7090
            5   C2b C    24.3969   -8.0064
            6   O1a O    23.2026  -10.1141
            7   C5a C    23.2026   -5.8987
            8   O2a O    19.5492   -8.0064
            9   C2b C    25.6615   -8.6387
            10  O5a O    23.1323   -4.4936
            11  R   R    24.3969   -6.6013
            12  C1b C    26.8559   -7.9362
            13  C1b C    28.1205   -8.6387
            14  C1b C    29.3149   -7.9362
            15  C1b C    30.5795   -8.6387
            16  C1b C    31.7738   -7.9362
            17  C1b C    32.9682   -8.5685
            18  C1b C    34.2328   -7.8659
            19  C1b C    35.4272   -8.5685
            20  C1b C    36.6918   -7.8659
            21  C1b C    37.8861   -8.5685
            22  C1b C    39.0805   -7.7956
            23  C1b C    40.3451   -8.4982
            24  C1a C    41.5395   -7.7956
            25  C1y C    11.1887  -17.0695
            26  C1y C    11.1887  -15.6644
            27  C1y C     9.9944  -17.7720
            28  N1b N    12.6641  -18.0531
            29  O2a O    12.3831  -14.9618
            30  O2x O     9.9944  -14.9618
            31  O2a O     9.9944  -19.1772
            32  C1y C     8.8000  -17.0695
            33  C5a C    12.6641  -19.3879
            34  C1y C    12.3831  -13.6269
            35  C1y C     8.8000  -15.6644
            36  C1y C     8.8000  -19.8797
            37  O1a O     7.6056  -17.7720
            38  C1a C    13.8585  -19.9500
            39  O5a O    11.4697  -20.0202
            40  C1y C    13.6477  -12.8541
            41  C1y C    11.1887  -12.8541
            42  C1b C     7.6056  -14.9618
            43  O2x O     7.5354  -19.1772
            44  C1y C     8.8000  -21.2146
            45  C1y C    13.6477  -11.4490
            46  O1a O    15.0528  -13.8377
            47  C1y C    11.1887  -11.4490
            48  O1a O     9.9944  -13.5567
            49  O1a O     7.6056  -13.6269
            50  C1y C     6.3410  -19.8797
            51  C1y C     7.5354  -21.9172
            52  O2a O     9.9944  -21.8469
            53  O2a O    14.8420  -10.8167
            54  O2x O    12.3831  -10.8167
            55  C1b C     9.9944  -10.8167
            56  C1y C     6.3410  -21.2146
            57  C1b C     5.1467  -19.1772
            58  O2a O     7.5354  -23.2520
            59  C1y C    16.0364  -10.1141
            60  O1a O     9.9944   -9.4115
            61  O1a O     5.1467  -21.8469
            62  O1a O     5.1467  -17.7720
            63  C1y C    16.0364   -8.7090
            64  C1y C    17.2308  -10.8167
            65  O2x O    17.2308   -8.0064
            66  C1b C    14.8420   -8.0064
            67  C1y C    18.4251  -10.1141
            68  O1a O    17.2308  -12.1515
            69  C1y C    18.4251   -8.7090
            70  O1a O    13.7179   -8.9197
            71  O1a O    19.5492  -10.8167
            72  C1y C     9.9944  -23.6736
            73  C1y C    11.2590  -24.3761
            74  O2x O     8.8703  -24.3761
            75  C1y C    11.2590  -25.7813
            76  O1a O    12.4533  -23.6736
            77  C1y C     8.8703  -25.7813
            78  C1y C     9.9944  -26.4838
            79  O1a O    12.4533  -26.4838
            80  C1a C     8.0974  -27.0459
            81  O1a O     9.9944  -27.8890
            82  C1y C     6.3410  -23.9546
            83  O2x O     5.1467  -23.2520
            84  C1y C     6.3410  -25.3597
            85  C1y C     3.8820  -23.9546
            86  C1y C     5.1467  -26.0623
            87  C1y C     3.8820  -25.3597
            88  C1b C     2.7579  -23.2520
            89  O1a O     5.1467  -27.4674
            90  O1a O     2.7579  -26.0623
            91  O1a O     2.7579  -21.9172
            92  O1a O     7.4905  -25.4953
BOND        97
            1    23  24 1
            2     1   2 1
            3     1   3 1 #Down
            4     1   4 1
            5     2   5 1
            6     2   6 1 #Up
            7     3   7 1
            8     4   8 1
            9     5   9 2
            10    7  10 2
            11    7  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   25  26 1
            25   25  27 1
            26   25  28 1 #Down
            27   26  29 1 #Up
            28   26  30 1
            29   27  31 1 #Up
            30   27  32 1
            31   28  33 1
            32   34  29 1 #Up
            33   30  35 1
            34   36  31 1 #Up
            35   32  37 1 #Down
            36   33  38 1
            37   33  39 2
            38   34  40 1
            39   34  41 1
            40   35  42 1 #Up
            41   36  43 1
            42   36  44 1
            43   40  45 1
            44   40  46 1 #Down
            45   41  47 1
            46   41  48 1 #Up
            47   42  49 1
            48   43  50 1
            49   44  51 1
            50   44  52 1 #Down
            51   45  53 1 #Up
            52   45  54 1
            53   47  55 1 #Up
            54   50  56 1
            55   50  57 1 #Up
            56   51  58 1 #Up
            57   59  53 1 #Down
            58   55  60 1
            59   56  61 1 #Up
            60   57  62 1
            61   59  63 1
            62   59  64 1
            63   63  65 1
            64   63  66 1 #Up
            65   64  67 1
            66   64  68 1 #Up
            67   65  69 1
            68   66  70 1
            69   67  71 1 #Down
            70   69   8 1 #Up
            71   32  35 1
            72   47  54 1
            73   51  56 1
            74   67  69 1
            75   72  52 1 #Up
            76   72  73 1
            77   72  74 1
            78   73  75 1
            79   73  76 1 #Up
            80   74  77 1
            81   75  78 1
            82   75  79 1 #Down
            83   77  80 1 #Down
            84   78  81 1 #Down
            85   77  78 1
            86   82  58 1 #Down
            87   82  83 1
            88   82  84 1
            89   83  85 1
            90   84  86 1
            91   85  87 1
            92   85  88 1 #Up
            93   86  89 1 #Up
            94   87  90 1 #Up
            95   88  91 1
            96   86  87 1
            97   84  92 1 #Down
///
ENTRY       C06131                      Compound
NAME        Fuc-alpha1->2Gal-beta1->3GlcNAc-beta1->3Gal-beta1->4Glc-beta1-1'Cer
FORMULA     C51H89N2O27R
REMARK      Same as: G00044
REACTION    R04646 R05107 R05108
DBLINKS     PubChem: 8388
ATOM        81
            1   C1c C    20.8201   -8.0365
            2   C1c C    22.0080   -8.7352
            3   N1b N    20.7502   -6.6390
            4   C1b C    19.5624   -8.7352
            5   C2b C    23.1958   -8.0365
            6   O1a O    22.0080  -10.1327
            7   C5a C    22.0080   -5.9402
            8   O2a O    18.3745   -8.0365
            9   C2b C    24.4536   -8.6653
            10  O5a O    21.9381   -4.5427
            11  R   R    23.1958   -6.6390
            12  C1b C    25.6415   -7.9666
            13  C1b C    26.8992   -8.6653
            14  C1b C    28.0871   -7.9666
            15  C1b C    29.3448   -8.6653
            16  C1b C    30.5327   -7.9666
            17  C1b C    31.7205   -8.5954
            18  C1b C    32.9783   -7.8967
            19  C1b C    34.1661   -8.5954
            20  C1b C    35.4239   -7.8967
            21  C1b C    36.6118   -8.5954
            22  C1b C    37.7996   -7.8268
            23  C1b C    39.0574   -8.5256
            24  C1a C    40.2452   -7.8268
            25  C1y C     9.9896  -17.0503
            26  C1y C     9.9896  -15.6528
            27  C1y C     8.8017  -17.7490
            28  N1b N    11.4569  -18.0285
            29  O2a O    11.1774  -14.9540
            30  O2x O     8.8017  -14.9540
            31  O2a O     8.8017  -19.1465
            32  C1y C     7.6138  -17.0503
            33  C5a C    11.4569  -19.3561
            34  C1y C    11.1774  -13.6264
            35  C1y C     7.6138  -15.6528
            36  C1y C     7.6138  -19.8453
            37  O1a O     6.4260  -17.7490
            38  C1a C    12.6448  -19.9151
            39  O5a O    10.2691  -20.0549
            40  C1y C    12.4352  -12.8578
            41  C1y C     9.9896  -12.8578
            42  C1b C     6.4260  -14.9540
            43  O2x O     6.3561  -19.1465
            44  C1y C     7.6138  -21.2427
            45  C1y C    12.4352  -11.4603
            46  O1a O    13.8327  -13.8360
            47  C1y C     9.9896  -11.4603
            48  O1a O     8.8017  -13.5565
            49  O1a O     6.4260  -13.6264
            50  C1y C     5.1682  -19.8453
            51  C1y C     6.3561  -21.9415
            52  O2a O     8.8017  -21.8716
            53  O2a O    13.6230  -10.8314
            54  O2x O    11.1774  -10.8314
            55  C1b C     8.8017  -10.8314
            56  C1y C     5.1682  -21.2427
            57  C1b C     3.9803  -19.1465
            58  O1a O     6.3561  -23.2691
            59  C1y C    14.8109  -10.1327
            60  O1a O     8.8017   -9.4339
            61  O1a O     3.9803  -21.8716
            62  O1a O     3.9803  -17.7490
            63  C1y C    14.8109   -8.7352
            64  C1y C    15.9988  -10.8314
            65  O2x O    15.9988   -8.0365
            66  C1b C    13.6230   -8.0365
            67  C1y C    17.1866  -10.1327
            68  O1a O    15.9988  -12.1591
            69  C1y C    17.1866   -8.7352
            70  O1a O    12.5050   -8.9448
            71  O1a O    18.3745  -10.8314
            72  C1y C     8.8017  -23.6884
            73  C1y C    10.0594  -24.3871
            74  O2x O     7.6837  -24.3871
            75  C1y C    10.0594  -25.7846
            76  O1a O    11.2473  -23.6884
            77  C1y C     7.6837  -25.7846
            78  C1y C     8.8017  -26.4833
            79  O1a O    11.2473  -26.4833
            80  C1a C     6.4260  -26.4833
            81  O1a O     8.8017  -27.8808
BOND        85
            1    23  24 1
            2     1   2 1
            3     1   3 1 #Down
            4     1   4 1
            5     2   5 1
            6     2   6 1 #Up
            7     3   7 1
            8     4   8 1
            9     5   9 2
            10    7  10 2
            11    7  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   25  26 1
            25   25  27 1
            26   25  28 1 #Down
            27   26  29 1 #Up
            28   26  30 1
            29   27  31 1 #Up
            30   27  32 1
            31   28  33 1
            32   34  29 1 #Up
            33   30  35 1
            34   36  31 1 #Up
            35   32  37 1 #Down
            36   33  38 1
            37   33  39 2
            38   34  40 1
            39   34  41 1
            40   35  42 1 #Up
            41   36  43 1
            42   36  44 1
            43   40  45 1
            44   40  46 1 #Down
            45   41  47 1
            46   41  48 1 #Up
            47   42  49 1
            48   43  50 1
            49   44  51 1
            50   44  52 1 #Down
            51   45  53 1 #Up
            52   45  54 1
            53   47  55 1 #Up
            54   50  56 1
            55   50  57 1 #Up
            56   51  58 1 #Up
            57   59  53 1 #Down
            58   55  60 1
            59   56  61 1 #Up
            60   57  62 1
            61   59  63 1
            62   59  64 1
            63   63  65 1
            64   63  66 1 #Up
            65   64  67 1
            66   64  68 1 #Up
            67   65  69 1
            68   66  70 1
            69   67  71 1 #Down
            70   69   8 1 #Up
            71   32  35 1
            72   47  54 1
            73   51  56 1
            74   67  69 1
            75   72  52 1 #Up
            76   72  73 1
            77   72  74 1
            78   73  75 1
            79   73  76 1 #Up
            80   74  77 1
            81   75  78 1
            82   75  79 1 #Down
            83   77  80 1 #Down
            84   78  81 1 #Down
            85   77  78 1
///
ENTRY       C06132                      Compound
NAME        Type A glycolipid;
            GalNAc-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3LacCer;
            GalNAc-alpha1->3(Fuc-alpha1->2)Gal-beta1->3GlcNAc-beta1->3Gal-beta1-
            >4Glc-beta1->1'Cer
FORMULA     C59H102N3O32R
REMARK      Same as: G00054
REACTION    R05106 R05108
DBLINKS     PubChem: 8389
ATOM        95
            1   C1c C    22.5739   -7.1561
            2   C1c C    23.7533   -7.8499
            3   N1b N    22.5045   -5.7687
            4   C1b C    21.3252   -7.8499
            5   C2b C    24.9326   -7.1561
            6   O1a O    23.7533   -9.2374
            7   C5a C    23.7533   -5.0749
            8   O2a O    20.1458   -7.1561
            9   C2b C    26.1813   -7.7805
            10  O5a O    23.6839   -3.6875
            11  R   R    24.9326   -5.7687
            12  C1b C    27.3607   -7.0868
            13  C1b C    28.6094   -7.7805
            14  C1b C    29.7888   -7.0868
            15  C1b C    31.0375   -7.7805
            16  C1b C    32.2169   -7.0868
            17  C1b C    33.3962   -7.7111
            18  C1b C    34.6449   -7.0174
            19  C1b C    35.8243   -7.7111
            20  C1b C    37.0730   -7.0174
            21  C1b C    38.2524   -7.7111
            22  C1b C    39.4317   -6.9480
            23  C1b C    40.6805   -7.6418
            24  C1a C    41.8598   -6.9480
            25  C1y C    11.8903  -16.1054
            26  C1y C    11.8903  -14.7179
            27  C1y C    10.7110  -16.7991
            28  N1b N    13.3472  -17.0766
            29  O2a O    13.0697  -14.0242
            30  O2x O    10.7110  -14.0242
            31  O2a O    10.7110  -18.1866
            32  C1y C     9.5316  -16.1054
            33  C5a C    13.3472  -18.3947
            34  C1y C    13.0697  -12.7061
            35  C1y C     9.5316  -14.7179
            36  C1y C     9.5316  -18.8803
            37  O1a O     8.3523  -16.7991
            38  C1a C    14.5265  -18.9497
            39  O5a O    12.1678  -19.0191
            40  C1y C    14.3184  -11.9429
            41  C1y C    11.8903  -11.9429
            42  C1b C     8.3523  -14.0242
            43  O2x O     8.2829  -18.1866
            44  C1y C     9.5316  -20.1984
            45  C1y C    14.3184  -10.5555
            46  O1a O    15.7059  -12.9142
            47  C1y C    11.8903  -10.5555
            48  O1a O    10.7110  -12.6367
            49  O1a O     8.3523  -12.7061
            50  C1y C     7.1035  -18.8803
            51  C1y C     8.2829  -20.8922
            52  O2a O    10.7110  -20.8228
            53  O2a O    15.4978   -9.9311
            54  O2x O    13.0697   -9.9311
            55  C1b C    10.7110   -9.9311
            56  C1y C     7.1035  -20.1984
            57  C1b C     5.9242  -18.1866
            58  O2a O     8.0054  -22.6959
            59  C1y C    16.6771   -9.2374
            60  O1a O    10.7110   -8.5436
            61  O1a O     5.9242  -20.8228
            62  O1a O     5.9242  -16.7991
            63  C1y C    16.6771   -7.8499
            64  C1y C    17.8565   -9.9311
            65  O2x O    17.8565   -7.1561
            66  C1b C    15.4978   -7.1561
            67  C1y C    19.0358   -9.2374
            68  O1a O    17.8565  -11.2492
            69  C1y C    19.0358   -7.8499
            70  O1a O    14.3878   -8.0580
            71  O1a O    20.1458   -9.9311
            72  C1y C    10.7110  -22.6265
            73  C1y C    11.9597  -23.3202
            74  O2x O     9.6010  -23.3202
            75  C1y C    11.9597  -24.7077
            76  O1a O    13.1391  -22.6265
            77  C1y C     9.6010  -24.7077
            78  C1y C    10.7110  -25.4015
            79  O1a O    13.1391  -25.4015
            80  C1a C     8.2829  -24.9852
            81  O1a O    10.7110  -26.7889
            82  C1y C     6.0629  -23.9446
            83  C1y C     6.0629  -25.3321
            84  O2x O     4.8836  -23.2509
            85  C1y C     4.8836  -26.0258
            86  N1b N     7.0342  -26.6502
            87  C1y C     3.6349  -23.9446
            88  C1y C     3.6349  -25.3321
            89  O1a O     4.8836  -27.3439
            90  C5a C     7.0342  -28.0377
            91  C1b C     2.4555  -23.2509
            92  O1a O     2.5249  -25.9564
            93  C1a C     5.8548  -28.6620
            94  O5a O     8.2135  -28.6620
            95  O1a O     2.4555  -21.8634
BOND        100
            1    23  24 1
            2     1   2 1
            3     1   3 1 #Down
            4     1   4 1
            5     2   5 1
            6     2   6 1 #Up
            7     3   7 1
            8     4   8 1
            9     5   9 2
            10    7  10 2
            11    7  11 1
            12    9  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   25  26 1
            25   25  27 1
            26   25  28 1 #Down
            27   26  29 1 #Up
            28   26  30 1
            29   27  31 1 #Up
            30   27  32 1
            31   28  33 1
            32   34  29 1 #Up
            33   30  35 1
            34   36  31 1 #Up
            35   32  37 1 #Down
            36   33  38 1
            37   33  39 2
            38   34  40 1
            39   34  41 1
            40   35  42 1 #Up
            41   36  43 1
            42   36  44 1
            43   40  45 1
            44   40  46 1 #Down
            45   41  47 1
            46   41  48 1 #Up
            47   42  49 1
            48   43  50 1
            49   44  51 1
            50   44  52 1 #Down
            51   45  53 1 #Up
            52   45  54 1
            53   47  55 1 #Up
            54   50  56 1
            55   50  57 1 #Up
            56   51  58 1 #Up
            57   59  53 1 #Down
            58   55  60 1
            59   56  61 1 #Up
            60   57  62 1
            61   59  63 1
            62   59  64 1
            63   63  65 1
            64   63  66 1 #Up
            65   64  67 1
            66   64  68 1 #Up
            67   65  69 1
            68   66  70 1
            69   67  71 1 #Down
            70   69   8 1 #Up
            71   32  35 1
            72   47  54 1
            73   51  56 1
            74   67  69 1
            75   72  52 1 #Up
            76   72  73 1
            77   72  74 1
            78   73  75 1
            79   73  76 1 #Up
            80   74  77 1
            81   75  78 1
            82   75  79 1 #Down
            83   77  80 1 #Down
            84   78  81 1 #Down
            85   77  78 1
            86   82  58 1 #Down
            87   82  83 1
            88   82  84 1
            89   83  85 1
            90   83  86 1 #Down
            91   84  87 1
            92   85  88 1
            93   85  89 1 #Up
            94   86  90 1
            95   87  91 1 #Up
            96   88  92 1 #Up
            97   90  93 1
            98   90  94 2
            99   91  95 1
            100  87  88 1
///
ENTRY       C06133                      Compound
NAME        GD3;
            alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-
            galactosyl-1,4-beta-glucosyl-1,1'-ceramide;
            NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer;
            NeuAc-alpha2->8NeuAc2->3LacCer
FORMULA     C53H90N3O29R
REMARK      Same as: G00113
REACTION    R04583 R05109
ENZYME      2.4.1.92        2.4.99.8
DBLINKS     PubChem: 8390
ATOM        86
            1   O2a O    21.0000  -19.6000
            2   C1y C    21.0467  -18.2000
            3   C1y C    22.2600  -17.5467
            4   C1y C    19.8333  -17.5000
            5   C1y C    22.2600  -16.1933
            6   O1a O    23.2400  -18.0600
            7   C1y C    19.8333  -16.1000
            8   O1a O    18.5733  -18.1533
            9   O2a O    23.4733  -15.4933
            10  O2x O    21.0933  -15.4467
            11  C1b C    18.6667  -15.4000
            12  C1y C    24.6867  -14.8400
            13  C1y C    24.6867  -13.4400
            14  C1y C    25.8533  -15.5867
            15  O2x O    25.8533  -12.7867
            16  C1b C    23.4733  -12.6933
            17  C1y C    27.0667  -14.8867
            18  O1a O    25.8067  -16.9400
            19  C1y C    27.0667  -13.4867
            20  O1a O    22.3067  -13.4400
            21  O1a O    28.2800  -15.6333
            22  O2a O    28.3267  -12.8333
            23  C1b C    29.5400  -13.5333
            24  C1c C    30.7067  -12.7867
            25  C1c C    31.9200  -13.4867
            26  N1b N    30.7067  -11.4333
            27  C2b C    33.1333  -12.7867
            28  O1a O    31.9667  -14.9333
            29  C5a C    31.8733  -10.6867
            30  C2b C    34.3467  -13.4867
            31  O5a O    31.8733   -9.3333
            32  R   R    33.0867  -11.3867
            33  C1b C    35.5600  -12.7400
            34  C1b C    36.7733  -13.4400
            35  C1b C    37.9867  -12.7400
            36  C1b C    39.2000  -13.3933
            37  C1b C    40.4133  -12.6933
            38  C1b C    41.6267  -13.3933
            39  C1b C    42.8400  -12.6933
            40  C1b C    44.0533  -13.3467
            41  C1b C    45.2667  -12.6467
            42  C1b C    46.4800  -13.3467
            43  C1b C    47.6933  -12.6467
            44  C1b C    48.9067  -13.3000
            45  C1a C    50.1200  -12.6000
            46  O1a O    18.6667  -14.0000
            47  C1z C    19.5533  -20.7200
            48  O2x O    18.3867  -20.0200
            49  C1x C    19.5533  -22.0733
            50  C6a C    20.7200  -21.3267
            51  C1y C    17.1733  -20.7200
            52  C1y C    18.3867  -22.7733
            53  O6a O    21.8867  -20.6267
            54  O6a O    20.7200  -22.7267
            55  C1y C    17.1733  -22.0733
            56  O1a O    18.3867  -24.1267
            57  C1c C    15.9600  -19.9733
            58  C1c C    15.9600  -18.5733
            59  O2a O    14.7000  -17.8267
            60  O1a O    14.7000  -20.7200
            61  C1b C    17.1733  -17.8267
            62  N1b N    15.9600  -22.7733
            63  C5a C    15.9600  -24.2200
            64  C1a C    14.7000  -24.9200
            65  O5a O    17.1733  -24.9200
            66  O1a O    17.1733  -16.4267
            67  C1z C    13.4867  -17.1267
            68  O2x O    12.3200  -16.4267
            69  C1x C    13.4867  -18.4800
            70  C1y C    11.1067  -17.1267
            71  C1y C    12.3200  -19.1800
            72  C1y C    11.1067  -18.4800
            73  O1a O    12.3200  -20.5333
            74  C1c C     9.8933  -16.3800
            75  C1c C     9.8933  -14.9800
            76  C1b C     8.6333  -14.2333
            77  O1a O     8.6333  -12.7867
            78  O1a O     8.6333  -17.1267
            79  O1a O    11.1067  -14.2333
            80  N1b N     9.8933  -19.1800
            81  C5a C     9.8933  -20.6267
            82  C1a C     8.6333  -21.3267
            83  O5a O    11.1067  -21.3267
            84  C6a C    14.1867  -15.9133
            85  O6a O    15.5867  -15.9133
            86  O6a O    13.4867  -14.7000
BOND        89
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1
            10    7  11 1 #Up
            11   12   9 1 #Down
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Up
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   16  20 1
            20   17  21 1 #Down
            21   19  22 1 #Up
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 1 #Up
            28   26  29 1
            29   27  30 2
            30   29  31 2
            31   29  32 1
            32   30  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45    7  10 1
            46   17  19 1
            47   11  46 1
            48   47  48 1
            49   47   1 1 #Down
            50   47  49 1
            51   47  50 1 #Up
            52   48  51 1
            53   49  52 1
            54   50  53 1
            55   50  54 2
            56   51  55 1
            57   52  56 1 #Down
            58   52  55 1
            59   51  57 1
            60   57  58 1
            61   58  59 1 #Down
            62   57  60 1 #Down
            63   58  61 1
            64   55  62 1 #Up
            65   62  63 1
            66   63  64 1
            67   63  65 2
            68   61  66 1
            69   67  68 1
            70   67  69 1
            71   68  70 1
            72   69  71 1
            73   70  72 1
            74   71  73 1 #Down
            75   71  72 1
            76   70  74 1
            77   74  75 1
            78   75  76 1
            79   76  77 1
            80   74  78 1 #Down
            81   75  79 1 #Up
            82   72  80 1 #Up
            83   80  81 1
            84   81  82 1
            85   81  83 2
            86   67  84 1 #Up
            87   67  59 1 #Down
            88   84  85 2
            89   84  86 1
///
ENTRY       C06134                      Compound
NAME        GD2;
            GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)Gal-beta1->4Glc-beta1-
            >1'Cer;
            GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)LacCer
FORMULA     C61H103N4O34R
REMARK      Same as: G00114
REACTION    R04632 R05109 R05110
ENZYME      2.4.1.62        2.4.1.92        2.4.99.8
DBLINKS     PubChem: 8391
            ChEBI: 28648
ATOM        100
            1   C1z C    14.6533  -14.9800
            2   O2a O    12.1800  -12.5533
            3   O2x O    14.6533  -16.3800
            4   C1x C    15.8200  -14.2800
            5   C6a C    13.4400  -15.3067
            6   C1y C    12.1800  -11.2933
            7   C1y C    15.8667  -17.0333
            8   C1y C    17.0333  -14.9800
            9   C1y C    11.0133  -10.5933
            10  C1y C    13.3933  -10.5933
            11  C1y C    17.0333  -16.3333
            12  C1c C    15.8667  -18.4333
            13  O1a O    18.2000  -14.2800
            14  C1y C    11.0133   -9.1933
            15  O2a O     9.8000  -11.2467
            16  C1y C    13.3933   -9.1933
            17  O1a O    14.5600  -11.2933
            18  N1b N    18.2000  -17.0333
            19  C1c C    14.7000  -19.0867
            20  O1a O    17.0800  -19.0867
            21  O2x O    12.1800   -8.5400
            22  C1b C     9.8000   -8.5400
            23  C1y C     8.5867  -11.9933
            24  O2a O    14.5600   -8.5400
            25  C5a C    19.4133  -16.3333
            26  O2a O    13.5333  -18.4333
            27  C1b C    14.7000  -20.4400
            28  C1y C     8.5867  -13.3933
            29  O2x O     7.3733  -11.2933
            30  C1y C    15.7267   -7.8400
            31  O5a O    19.4133  -14.9333
            32  C1a C    20.5800  -16.9867
            33  C1z C    10.2200  -20.4400
            34  O1a O    13.5333  -21.1400
            35  C1y C     7.3733  -14.0933
            36  N1b N     9.8000  -14.0933
            37  C1y C     6.1600  -11.9933
            38  C1y C    15.7267   -6.4867
            39  C1y C    16.9400   -8.5400
            40  C1y C     6.1600  -13.3933
            41  O1a O     7.3733  -15.4467
            42  C5a C     9.8000  -15.4933
            43  C1b C     4.9467  -11.3400
            44  O2x O    16.9400   -5.7867
            45  C1b C    14.5600   -5.7867
            46  C1y C    18.1067   -7.8400
            47  O1a O    16.8933   -9.8933
            48  O1a O     4.9467  -14.0933
            49  C1a C    11.0133  -16.1933
            50  O5a O     8.5867  -16.1933
            51  C1y C    18.1067   -6.4867
            52  O1a O    19.3200   -8.5400
            53  O2a O    19.3200   -5.7867
            54  C1b C    20.5333   -6.4867
            55  C1c C    21.7000   -5.7400
            56  C1c C    22.9133   -6.4400
            57  N1b N    21.7000   -4.3867
            58  C2b C    24.1267   -5.7400
            59  O1a O    22.9600   -7.8867
            60  C5a C    22.8667   -3.6400
            61  C2b C    25.3400   -6.4400
            62  O5a O    22.8667   -2.2867
            63  R   R    24.0800   -4.3400
            64  C1b C    26.5533   -5.6933
            65  C1b C    27.7667   -6.3933
            66  C1b C    28.9800   -5.6933
            67  C1b C    30.1933   -6.3467
            68  C1b C    31.4067   -5.6467
            69  C1b C    32.6200   -6.3467
            70  C1b C    33.8333   -5.6467
            71  C1b C    35.0467   -6.3000
            72  C1b C    36.2600   -5.6000
            73  C1b C    37.4733   -6.3000
            74  C1b C    38.6867   -5.6000
            75  C1b C    39.9000   -6.2533
            76  C1a C    41.1133   -5.5533
            77  O6a O    12.4600  -14.3267
            78  O6a O    13.0667  -16.6600
            79  O2x O     8.8667  -20.4400
            80  C1x C    10.9200  -21.6067
            81  C1y C     8.1667  -21.6533
            82  C1y C    10.2667  -22.8200
            83  C1y C     8.8667  -22.8200
            84  O1a O    10.9200  -23.9867
            85  C1c C     6.7200  -21.6533
            86  C1c C     6.0200  -20.4400
            87  C1b C     4.5733  -20.4400
            88  O1a O     3.8267  -19.2267
            89  O1a O     6.0200  -22.9600
            90  O1a O     6.6733  -19.1800
            91  N1b N     8.1667  -24.0333
            92  C5a C     8.8667  -25.2933
            93  C1a C     8.1667  -26.5067
            94  O5a O    10.2667  -25.2933
            95  C6a C    10.2200  -19.0400
            96  O6a O    11.3867  -18.3400
            97  O6a O     8.9600  -18.3400
            98  O1a O    13.3360   -6.4662
            99  O1a O     8.6089   -9.2756
            100 O1a O     3.7555  -12.0756
BOND        104
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   33  26 1 #Down
            33   27  34 1
            34   28  35 1
            35   28  36 1 #Down
            36   29  37 1
            37   30  38 1
            38   30  39 1
            39   35  40 1
            40   35  41 1 #Up
            41   36  42 1
            42   37  43 1 #Up
            43   38  44 1
            44   38  45 1 #Up
            45   39  46 1
            46   39  47 1 #Up
            47   40  48 1 #Up
            48   42  49 1
            49   42  50 2
            50   44  51 1
            51   46  52 1 #Down
            52   51  53 1 #Up
            53    8  11 1
            54   16  21 1
            55   37  40 1
            56   46  51 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   55  57 1 #Down
            61   56  58 1
            62   56  59 1 #Up
            63   57  60 1
            64   58  61 2
            65   60  62 2
            66   60  63 1
            67   61  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79   75  76 1
            80    5  77 1
            81    5  78 2
            82   33  79 1
            83   33  80 1
            84   79  81 1
            85   80  82 1
            86   81  83 1
            87   82  84 1 #Down
            88   82  83 1
            89   81  85 1
            90   85  86 1
            91   86  87 1
            92   87  88 1
            93   85  89 1 #Down
            94   86  90 1 #Up
            95   83  91 1 #Up
            96   91  92 1
            97   92  93 1
            98   92  94 2
            99   33  95 1 #Up
            100  95  96 1
            101  95  97 2
            102  45  98 1
            103  22  99 1
            104  43 100 1
///
ENTRY       C06135                      Compound
NAME        GA2;
            GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer;
            GalNAc-beta1->4LacCer
FORMULA     C39H69N2O18R
REMARK      Same as: G00123
REACTION    R03490 R03492 R04630 R04634 R05111 R05112
ENZYME      2.4.1.62        2.4.1.92        2.4.99.9        3.2.1.18
            3.2.1.23        3.2.1.52
DBLINKS     PubChem: 8392
ATOM        60
            1   O1a O    21.5363  -25.8540
            2   C1y C    21.5363  -24.5998
            3   C1y C    20.3749  -23.9030
            4   C1y C    22.7439  -23.9030
            5   C1y C    20.3749  -22.5094
            6   O2a O    19.1672  -24.5534
            7   C1y C    22.7439  -22.5094
            8   O1a O    23.9053  -24.5998
            9   O2x O    21.5363  -21.8592
            10  C1b C    19.1672  -21.8592
            11  C1y C    17.9595  -25.2966
            12  O2a O    23.9053  -21.8592
            13  C1y C    17.9595  -26.6901
            14  O2x O    16.7516  -24.5998
            15  C1y C    25.0666  -21.1624
            16  C1y C    16.7516  -27.3869
            17  N1b N    19.1672  -27.3869
            18  C1y C    15.5439  -25.2966
            19  C1y C    25.0666  -19.8153
            20  C1y C    26.2744  -21.8592
            21  C1y C    15.5439  -26.6901
            22  O1a O    16.7516  -28.7341
            23  C5a C    19.1672  -28.7805
            24  C1b C    14.3362  -24.6462
            25  O2x O    26.2744  -19.1185
            26  C1b C    23.9053  -19.1185
            27  C1y C    27.4357  -21.1624
            28  O1a O    26.2278  -23.2062
            29  O1a O    14.3362  -27.3869
            30  C1a C    20.3749  -29.4773
            31  O5a O    17.9595  -29.4773
            32  C1y C    27.4357  -19.8153
            33  O1a O    28.6434  -21.8592
            34  O2a O    28.6434  -19.1185
            35  C1b C    29.8512  -19.8153
            36  C1c C    31.0125  -19.0720
            37  C1c C    32.2202  -19.7688
            38  N1b N    31.0125  -17.7249
            39  C2b C    33.4280  -19.0720
            40  O1a O    32.2666  -21.2088
            41  C5a C    32.1738  -16.9817
            42  C2b C    34.6357  -19.7688
            43  O5a O    32.1738  -15.6346
            44  R   R    33.3815  -17.6785
            45  C1b C    35.8434  -19.0255
            46  C1b C    37.0513  -19.7223
            47  C1b C    38.2590  -19.0255
            48  C1b C    39.4667  -19.6760
            49  C1b C    40.6746  -18.9792
            50  C1b C    41.8822  -19.6760
            51  C1b C    43.0900  -18.9792
            52  C1b C    44.2978  -19.6294
            53  C1b C    45.5055  -18.9326
            54  C1b C    46.7133  -19.6294
            55  C1b C    47.9210  -18.9326
            56  C1b C    49.1288  -19.5830
            57  C1a C    50.3365  -18.8862
            58  O1a O    22.6869  -19.7948
            59  O1a O    17.9815  -22.5913
            60  O1a O    13.1505  -25.3785
BOND        62
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12   11  13 1
            13   11  14 1
            14   15  12 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   18  24 1 #Up
            24   19  25 1
            25   19  26 1 #Up
            26   20  27 1
            27   20  28 1 #Up
            28   21  29 1 #Up
            29   23  30 1
            30   23  31 2
            31   25  32 1
            32   27  33 1 #Down
            33   32  34 1 #Up
            34    7   9 1
            35   18  21 1
            36   27  32 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   36  38 1 #Down
            41   37  39 1
            42   37  40 1 #Up
            43   38  41 1
            44   39  42 2
            45   41  43 2
            46   41  44 1
            47   42  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   26  58 1
            61   10  59 1
            62   24  60 1
///
ENTRY       C06136                      Compound
NAME        GA1;
            Gal-beta1->3GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer;
            Gal-beta1->3GalNAc-beta1->4LacCer
FORMULA     C45H79N2O23R
REMARK      Same as: G00124
REACTION    R04647 R05111 R05112
ENZYME      2.4.1.62        2.4.99.9        3.2.1.23
DBLINKS     PubChem: 8393
ATOM        71
            1   O1a O    14.8957  -19.9295
            2   C1y C    14.8957  -18.6571
            3   C1y C    13.7175  -17.9502
            4   C1y C    16.1209  -17.9502
            5   C1y C    13.7175  -16.5363
            6   O2a O    12.4922  -18.6100
            7   C1y C    16.1209  -16.5363
            8   O1a O    17.2992  -18.6571
            9   O2x O    14.8957  -15.8767
            10  C1b C    12.4922  -15.8767
            11  C1y C    11.2670  -19.3640
            12  O2a O    17.2992  -15.8767
            13  C1y C    11.2670  -20.7777
            14  O2x O    10.0416  -18.6571
            15  C1y C    18.4773  -15.1697
            16  C1y C    10.0416  -21.4846
            17  N1b N    12.4922  -21.4846
            18  C1y C     8.8163  -19.3640
            19  C1y C    18.4773  -13.8031
            20  C1y C    19.7027  -15.8767
            21  C1y C     8.8163  -20.7777
            22  O2a O    10.0416  -22.8514
            23  C5a C    12.4922  -22.8985
            24  C1b C     7.5911  -18.7041
            25  O2x O    19.7027  -13.0962
            26  C1b C    17.2992  -13.0962
            27  C1y C    20.8808  -15.1697
            28  O1a O    19.6554  -17.2432
            29  O1a O     7.5911  -21.4846
            30  C1a C    13.7175  -23.6054
            31  O5a O    11.2670  -23.6054
            32  C1y C    20.8808  -13.8031
            33  O1a O    22.1061  -15.8767
            34  O2a O    22.1061  -13.0962
            35  C1b C    23.3314  -13.8031
            36  C1c C    24.5096  -13.0490
            37  C1c C    25.7348  -13.7559
            38  N1b N    24.5096  -11.6823
            39  C2b C    26.9602  -13.0490
            40  O1a O    25.7819  -15.2168
            41  C5a C    25.6877  -10.9283
            42  C2b C    28.1854  -13.7559
            43  O5a O    25.6877   -9.5617
            44  R   R    26.9130  -11.6353
            45  C1b C    29.4106  -13.0018
            46  C1b C    30.6361  -13.7087
            47  C1b C    31.8613  -13.0018
            48  C1b C    33.0866  -13.6618
            49  C1b C    34.3120  -12.9548
            50  C1b C    35.5371  -13.6618
            51  C1b C    36.7625  -12.9548
            52  C1b C    37.9878  -13.6145
            53  C1b C    39.2131  -12.9076
            54  C1b C    40.4384  -13.6145
            55  C1b C    41.6636  -12.9076
            56  C1b C    42.8890  -13.5674
            57  C1a C    44.1142  -12.8605
            58  O1a O    16.0631  -13.7823
            59  O1a O    11.2893  -16.6194
            60  O1a O     6.3882  -19.4471
            61  C1y C     8.8163  -23.5587
            62  O2x O     7.6101  -22.8622
            63  C1y C     6.3977  -23.5622
            64  C1y C     6.3976  -24.9622
            65  C1y C     7.6038  -25.6586
            66  C1y C     8.8163  -24.9587
            67  O1a O    10.0349  -25.6623
            68  O1a O     7.6037  -27.0667
            69  O1a O     5.1800  -25.6651
            70  C1b C     5.1840  -22.8613
            71  O1a O     3.9662  -23.5643
BOND        74
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12   11  13 1
            13   11  14 1
            14   15  12 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   18  24 1 #Up
            24   19  25 1
            25   19  26 1 #Up
            26   20  27 1
            27   20  28 1 #Up
            28   21  29 1 #Up
            29   23  30 1
            30   23  31 2
            31   25  32 1
            32   27  33 1 #Down
            33   32  34 1 #Up
            34    7   9 1
            35   18  21 1
            36   27  32 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   36  38 1 #Down
            41   37  39 1
            42   37  40 1 #Up
            43   38  41 1
            44   39  42 2
            45   41  43 2
            46   41  44 1
            47   42  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   26  58 1
            61   10  59 1
            62   24  60 1
            63   61  22 1 #Up
            64   61  62 1
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   65  66 1
            69   61  66 1
            70   66  67 1 #Down
            71   65  68 1 #Up
            72   64  69 1 #Up
            73   63  70 1 #Up
            74   70  71 1
///
ENTRY       C06138                      Compound
NAME        GT1a;
            Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-
            alpha2->3)Gal-beta1->4Glc-beta1->1'Cer;
            Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-
            alpha2->3)LacCer
FORMULA     C78H130N5O47R
REMARK      Same as: G00112
REACTION    R04660 R05113
ENZYME      2.4.99.8        2.4.99.-
DBLINKS     PubChem: 8394
            ChEBI: 27691
ATOM        131
            1   C1z C    27.0200  -20.6267
            2   O2a O    24.5933  -18.2467
            3   O2x O    27.0200  -22.0267
            4   C1x C    28.1867  -19.9267
            5   C6a C    25.8067  -20.9533
            6   C1y C    24.5933  -16.9867
            7   C1y C    28.2333  -22.6333
            8   C1y C    29.4000  -20.6267
            9   C1y C    23.4733  -16.2867
            10  C1y C    25.7600  -16.2867
            11  C1y C    29.4000  -21.9800
            12  C1c C    28.2333  -24.0333
            13  O1a O    30.5667  -19.9267
            14  C1y C    23.4733  -14.8867
            15  O2a O    22.2600  -16.9400
            16  C1y C    25.7600  -14.8867
            17  O1a O    26.9267  -16.9867
            18  N1b N    30.5667  -22.6333
            19  C1c C    27.0667  -24.6867
            20  O1a O    29.4467  -24.6867
            21  O2x O    24.5933  -14.2333
            22  C1b C    22.2600  -14.2333
            23  C1y C    21.0467  -17.6867
            24  O2a O    26.9267  -14.2333
            25  C5a C    31.7800  -21.9800
            26  O1a O    25.9000  -24.0333
            27  C1b C    27.0667  -26.0400
            28  C1y C    21.0467  -19.0867
            29  O2x O    19.8333  -16.9867
            30  C1y C    28.0933  -13.5333
            31  O5a O    31.7800  -20.5800
            32  C1a C    32.9467  -22.5867
            33  O1a O    25.9000  -26.7400
            34  C1y C    19.8333  -19.7867
            35  N1b N    22.2600  -19.7867
            36  C1y C    18.6200  -17.6867
            37  C1y C    28.0933  -12.2267
            38  C1y C    29.3067  -14.2333
            39  C1y C    18.6200  -19.0867
            40  O2a O    19.8333  -21.0933
            41  C5a C    22.2600  -21.1400
            42  C1b C    17.4067  -17.0333
            43  O2x O    29.3067  -11.5267
            44  C1b C    26.9267  -11.5267
            45  C1y C    30.4733  -13.5333
            46  O1a O    29.2600  -15.5867
            47  O1a O    17.4067  -19.7867
            48  C1a C    23.4733  -21.8400
            49  O5a O    21.0467  -21.8400
            50  C1y C    30.4733  -12.2267
            51  O1a O    31.6867  -14.2333
            52  O2a O    31.6867  -11.5267
            53  C1b C    32.9000  -12.2267
            54  C1c C    34.0200  -11.4800
            55  C1c C    35.1867  -12.1800
            56  N1b N    34.0200  -10.1733
            57  C2b C    36.4000  -11.4800
            58  O1a O    35.2333  -13.5800
            59  C5a C    35.1400   -9.4267
            60  C2b C    37.6133  -12.1800
            61  O5a O    35.1400   -8.0733
            62  R   R    36.3533  -10.1267
            63  C1b C    38.8267  -11.4333
            64  C1b C    40.0400  -12.1333
            65  C1b C    41.2533  -11.4333
            66  C1b C    42.4667  -12.0867
            67  C1b C    43.5867  -11.3867
            68  C1b C    44.8000  -12.0867
            69  C1b C    46.0133  -11.3867
            70  C1b C    47.2267  -12.0400
            71  C1b C    48.4400  -11.3400
            72  C1b C    49.6533  -12.0400
            73  C1b C    50.8667  -11.3400
            74  C1b C    52.0800  -11.9933
            75  C1a C    53.2000  -11.2933
            76  O6a O    24.8733  -19.9733
            77  O6a O    25.4333  -22.3067
            78  O1a O    25.7133  -12.1800
            79  O1a O    21.0467  -14.9800
            80  O1a O    16.2400  -17.7800
            81  C1z C    16.0533  -26.3200
            82  O2x O    14.8867  -25.6200
            83  O2a O    17.5000  -25.2000
            84  C1x C    16.0533  -27.6733
            85  C6a C    17.2200  -26.9267
            86  C1y C    13.6733  -26.3200
            87  C1y C    17.5000  -23.8467
            88  C1y C    14.8867  -28.3733
            89  O6a O    18.3867  -26.2267
            90  O6a O    17.2200  -28.3267
            91  C1y C    13.6733  -27.6733
            92  C1y C    16.2867  -23.1467
            93  C1y C    18.6667  -23.1467
            94  O1a O    14.8867  -29.7267
            95  C1y C    16.2867  -21.7933
            96  O1a O    15.1200  -23.8000
            97  C1y C    18.6667  -21.7933
            98  O2x O    17.5000  -21.1400
            99  C1b C    15.1200  -21.1400
            100 C1c C    12.4600  -25.5733
            101 C1c C    12.4600  -24.1733
            102 O2a O    11.2000  -23.4267
            103 O1a O    11.2000  -26.3200
            104 C1b C    13.6733  -23.4267
            105 N1b N    12.4600  -28.3733
            106 C5a C    12.4600  -29.8200
            107 C1a C    11.2000  -30.5200
            108 O5a O    13.6733  -30.5200
            109 O1a O    19.9267  -23.8467
            110 O1a O    15.1200  -19.7400
            111 O1a O    13.6733  -22.0267
            112 C1z C     9.9867  -22.7267
            113 O2x O     8.8200  -22.0267
            114 C1x C     9.9867  -24.0800
            115 C1y C     7.6067  -22.7267
            116 C1y C     8.8200  -24.7800
            117 C1y C     7.6067  -24.0800
            118 O1a O     8.8200  -26.1333
            119 C1c C     6.3933  -21.9800
            120 C1c C     6.3933  -20.5800
            121 C1b C     5.1333  -19.8333
            122 O1a O     5.1333  -18.3867
            123 O1a O     5.1333  -22.7267
            124 O1a O     7.6067  -19.8333
            125 N1b N     6.3933  -24.7800
            126 C5a C     6.3933  -26.2267
            127 C1a C     5.1333  -26.9267
            128 O5a O     7.6067  -26.9267
            129 C6a C    10.6867  -21.5133
            130 O6a O    12.0867  -21.5133
            131 O6a O     9.9867  -20.3000
BOND        137
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   27  33 1
            33   28  34 1
            34   28  35 1 #Down
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   36  42 1 #Up
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1 #Up
            47   41  48 1
            48   41  49 2
            49   43  50 1
            50   45  51 1 #Down
            51   50  52 1 #Up
            52    8  11 1
            53   16  21 1
            54   36  39 1
            55   45  50 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   54  56 1 #Down
            60   55  57 1
            61   55  58 1 #Up
            62   56  59 1
            63   57  60 2
            64   59  61 2
            65   59  62 1
            66   60  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  76 1
            80    5  77 2
            81   44  78 1
            82   22  79 1
            83   42  80 1
            84   81  82 1
            85   81  83 1 #Down
            86   81  84 1
            87   81  85 1 #Up
            88   82  86 1
            89   87  83 1 #Up
            90   84  88 1
            91   85  89 1
            92   85  90 2
            93   86  91 1
            94   87  92 1
            95   87  93 1
            96   88  94 1 #Down
            97   92  95 1
            98   92  96 1 #Up
            99   93  97 1
            100  95  98 1
            101  95  99 1 #Up
            102  97  40 1 #Up
            103  88  91 1
            104  97  98 1
            105  86 100 1
            106 100 101 1
            107 101 102 1 #Down
            108 100 103 1 #Down
            109 101 104 1
            110  91 105 1 #Up
            111 105 106 1
            112 106 107 1
            113 106 108 2
            114  93 109 1 #Down
            115  99 110 1
            116 104 111 1
            117 112 113 1
            118 112 114 1
            119 113 115 1
            120 114 116 1
            121 115 117 1
            122 116 118 1 #Down
            123 116 117 1
            124 115 119 1
            125 119 120 1
            126 120 121 1
            127 121 122 1
            128 119 123 1 #Down
            129 120 124 1 #Up
            130 117 125 1 #Up
            131 125 126 1
            132 126 127 1
            133 126 128 2
            134 112 129 1 #Up
            135 112 102 1 #Down
            136 129 130 2
            137 129 131 1
///
ENTRY       C06139                      Compound
NAME        GQ1;
            Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-
            alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer;
            Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-
            alpha2->8Neu5Ac-alpha2->3)LacCer
FORMULA     C89H147N6O55R
REMARK      Same as: G00117
REACTION    R05113 R05114 R05115
ENZYME      2.4.99.8        2.4.99.-        3.2.1.18
DBLINKS     PubChem: 8395
            ChEBI: 27515
ATOM        151
            1   C1z C    24.9667  -15.4467
            2   O2a O    22.5400  -13.0667
            3   O2x O    24.9667  -16.8467
            4   C1x C    26.1333  -14.7467
            5   C6a C    23.7533  -15.7733
            6   C1y C    22.5400  -11.8067
            7   C1y C    26.1800  -17.4533
            8   C1y C    27.3467  -15.4467
            9   C1y C    21.4200  -11.1067
            10  C1y C    23.7067  -11.1067
            11  C1y C    27.3467  -16.8000
            12  C1c C    26.1800  -18.8533
            13  O1a O    28.5133  -14.7467
            14  C1y C    21.4200   -9.7067
            15  O2a O    20.2067  -11.7600
            16  C1y C    23.7067   -9.7067
            17  O1a O    24.8733  -11.8067
            18  N1b N    28.5133  -17.4533
            19  C1c C    25.0133  -19.5067
            20  O1a O    27.3933  -19.5067
            21  O2x O    22.5400   -9.0533
            22  C1b C    20.2067   -9.0533
            23  C1y C    18.9933  -12.5067
            24  O2a O    24.8733   -9.0533
            25  C5a C    29.7267  -16.8000
            26  O2a O    23.8467  -18.8533
            27  C1b C    25.0133  -20.8600
            28  C1y C    18.9933  -13.9067
            29  O2x O    17.7800  -11.8067
            30  C1y C    26.0400   -8.3067
            31  O5a O    29.7267  -15.4000
            32  C1a C    30.8933  -17.4067
            33  O1a O    23.8467  -21.5600
            34  C1y C    17.7800  -14.6067
            35  N1b N    20.2067  -14.6067
            36  C1y C    16.5667  -12.5067
            37  C1y C    26.0400   -7.0000
            38  C1y C    27.2533   -9.0533
            39  C1y C    16.5667  -13.9067
            40  O2a O    17.7800  -15.9133
            41  C5a C    20.2067  -15.9600
            42  C1b C    15.3533  -11.8533
            43  O2x O    27.2533   -6.3000
            44  C1b C    24.8733   -6.3000
            45  C1y C    28.4200   -8.3067
            46  O1a O    27.2067  -10.4067
            47  O1a O    15.3533  -14.6067
            48  C1a C    21.4200  -16.6600
            49  O5a O    18.9933  -16.6600
            50  C1y C    28.4200   -7.0000
            51  O1a O    29.6333   -9.0533
            52  O2a O    29.6333   -6.3000
            53  C1b C    30.8467   -7.0000
            54  C1c C    31.9667   -6.2533
            55  C1c C    33.1333   -6.9533
            56  N1b N    31.9667   -4.9467
            57  C2b C    34.3467   -6.2533
            58  O1a O    33.1800   -8.3533
            59  C5a C    33.0867   -4.2000
            60  C2b C    35.5600   -6.9533
            61  O5a O    33.0867   -2.8467
            62  R   R    34.3000   -4.9000
            63  C1b C    36.7733   -6.2067
            64  C1b C    37.9867   -6.9067
            65  C1b C    39.2000   -6.2067
            66  C1b C    40.4600   -6.8600
            67  C1b C    41.5800   -6.1600
            68  C1b C    42.7933   -6.8600
            69  C1b C    44.0067   -6.1600
            70  C1b C    45.2200   -6.8133
            71  C1b C    46.4333   -6.1133
            72  C1b C    47.6467   -6.8133
            73  C1b C    48.8600   -6.1133
            74  C1b C    50.0733   -6.7667
            75  C1a C    51.1933   -6.0667
            76  O6a O    22.8200  -14.7933
            77  O6a O    23.3800  -17.1267
            78  O1a O    23.6600   -6.9533
            79  O1a O    18.9933   -9.8000
            80  O1a O    14.1867  -12.6000
            81  C1z C    14.0000  -21.1400
            82  O2x O    12.8333  -20.4400
            83  O2a O    15.4467  -20.0200
            84  C1x C    14.0000  -22.4933
            85  C6a C    15.1667  -21.7467
            86  C1y C    11.5733  -21.1400
            87  C1y C    15.4467  -18.6667
            88  C1y C    12.8333  -23.1933
            89  O6a O    16.3333  -21.0467
            90  O6a O    15.1667  -23.1467
            91  C1y C    11.5733  -22.4933
            92  C1y C    14.2333  -17.9667
            93  C1y C    16.6133  -17.9667
            94  O1a O    12.8333  -24.5467
            95  C1y C    14.2333  -16.6133
            96  O1a O    13.0667  -18.6200
            97  C1y C    16.6133  -16.6133
            98  O2x O    15.4467  -15.9600
            99  C1b C    13.0667  -15.9600
            100 C1c C    10.3600  -20.3933
            101 C1c C    10.3600  -18.9933
            102 O2a O     9.1000  -18.2467
            103 O1a O     9.1000  -21.1400
            104 C1b C    11.5733  -18.2467
            105 N1b N    10.3600  -23.1933
            106 C5a C    10.3600  -24.6400
            107 C1a C     9.1000  -25.3400
            108 O5a O    11.5733  -25.3400
            109 O1a O    17.8733  -18.6667
            110 O1a O    13.0667  -14.5600
            111 O1a O    11.5733  -16.8467
            112 C1z C     7.8867  -17.5467
            113 O2x O     6.7200  -16.8467
            114 C1x C     7.8867  -18.9000
            115 C1y C     5.5067  -17.5467
            116 C1y C     6.7200  -19.6000
            117 C1y C     5.5067  -18.9000
            118 O1a O     6.7200  -20.9533
            119 C1c C     4.2933  -16.8000
            120 C1c C     4.2933  -15.4000
            121 C1b C     3.0333  -14.6533
            122 O1a O     3.0333  -13.2067
            123 O1a O     3.0333  -17.5467
            124 O1a O     5.5067  -14.6533
            125 N1b N     4.2933  -19.6000
            126 C5a C     4.2933  -21.0467
            127 C1a C     3.0333  -21.7467
            128 O5a O     5.5067  -21.7467
            129 C6a C     8.5867  -16.3333
            130 O6a O     9.9867  -16.3333
            131 O6a O     7.8867  -15.1200
            132 C1z C    21.0467  -22.3533
            133 O2x O    19.8333  -23.0067
            134 C1x C    22.1200  -23.0533
            135 C1y C    19.8333  -24.4067
            136 C1y C    22.1200  -24.3600
            137 C1y C    21.0000  -25.0133
            138 O1a O    23.2400  -25.0600
            139 C1c C    18.6200  -25.0600
            140 C1c C    17.4533  -24.3600
            141 C1b C    16.2400  -25.0133
            142 O1a O    15.0267  -24.3600
            143 O1a O    18.6200  -26.4600
            144 O1a O    17.4533  -22.9600
            145 N1b N    20.9533  -26.3667
            146 C5a C    22.1200  -27.1133
            147 C1a C    22.1200  -28.4667
            148 O5a O    23.3333  -26.4133
            149 C6a C    20.3933  -21.1867
            150 O6a O    21.0000  -20.0667
            151 O6a O    18.9467  -21.1867
BOND        158
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   27  33 1
            33   28  34 1
            34   28  35 1 #Down
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   36  42 1 #Up
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1 #Up
            47   41  48 1
            48   41  49 2
            49   43  50 1
            50   45  51 1 #Down
            51   50  52 1 #Up
            52    8  11 1
            53   16  21 1
            54   36  39 1
            55   45  50 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   54  56 1 #Down
            60   55  57 1
            61   55  58 1 #Up
            62   56  59 1
            63   57  60 2
            64   59  61 2
            65   59  62 1
            66   60  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  76 1
            80    5  77 2
            81   44  78 1
            82   22  79 1
            83   42  80 1
            84   81  82 1
            85   81  83 1 #Down
            86   81  84 1
            87   81  85 1 #Up
            88   82  86 1
            89   87  83 1 #Up
            90   84  88 1
            91   85  89 1
            92   85  90 2
            93   86  91 1
            94   87  92 1
            95   87  93 1
            96   88  94 1 #Down
            97   92  95 1
            98   92  96 1 #Up
            99   93  97 1
            100  95  98 1
            101  95  99 1 #Up
            102  97  40 1 #Up
            103  88  91 1
            104  97  98 1
            105  86 100 1
            106 100 101 1
            107 101 102 1 #Down
            108 100 103 1 #Down
            109 101 104 1
            110  91 105 1 #Up
            111 105 106 1
            112 106 107 1
            113 106 108 2
            114  93 109 1 #Down
            115  99 110 1
            116 104 111 1
            117 112 113 1
            118 112 114 1
            119 113 115 1
            120 114 116 1
            121 115 117 1
            122 116 118 1 #Down
            123 116 117 1
            124 115 119 1
            125 119 120 1
            126 120 121 1
            127 121 122 1
            128 119 123 1 #Down
            129 120 124 1 #Up
            130 117 125 1 #Up
            131 125 126 1
            132 126 127 1
            133 126 128 2
            134 112 129 1 #Up
            135 112 102 1 #Down
            136 129 130 2
            137 129 131 1
            138 132  26 1 #Down
            139 132 133 1
            140 132 134 1
            141 133 135 1
            142 134 136 1
            143 135 137 1
            144 136 138 1 #Down
            145 136 137 1
            146 135 139 1
            147 139 140 1
            148 140 141 1
            149 141 142 1
            150 139 143 1 #Down
            151 140 144 1 #Up
            152 137 145 1 #Up
            153 145 146 1
            154 146 147 1
            155 146 148 2
            156 132 149 1 #Up
            157 149 150 1
            158 149 151 2
///
ENTRY       C06140                      Compound
NAME        GT1b;
            Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-
            alpha2->3)Gal-beta1->4Glc-beta1->1'Cer;
            Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-
            alpha2->3)LacCer
FORMULA     C78H130N5O47R
REMARK      Same as: G00116
REACTION    R04661 R05114 R05115 R05116 R05117
ENZYME      2.4.99.4        2.4.99.8        2.4.99.-        3.2.1.18
DBLINKS     PubChem: 8396
            ChEBI: 28058
ATOM        131
            1   C1z C    19.3200  -16.4733
            2   O2a O    16.8933  -14.0933
            3   O2x O    19.3200  -17.8733
            4   C1x C    20.4867  -15.7733
            5   C6a C    18.1067  -16.8000
            6   C1y C    16.8933  -12.8333
            7   C1y C    20.5333  -18.4800
            8   C1y C    21.7000  -16.4733
            9   C1y C    15.7733  -12.1333
            10  C1y C    18.0600  -12.1333
            11  C1y C    21.7000  -17.8267
            12  C1c C    20.5333  -19.8800
            13  O1a O    22.8667  -15.7733
            14  C1y C    15.7733  -10.7333
            15  O2a O    14.5600  -12.7867
            16  C1y C    18.0600  -10.7333
            17  O1a O    19.2267  -12.8333
            18  N1b N    22.8667  -18.4800
            19  C1c C    19.3667  -20.5333
            20  O1a O    21.7467  -20.5333
            21  O2x O    16.8933  -10.0800
            22  C1b C    14.5600  -10.0800
            23  C1y C    13.3467  -13.5333
            24  O2a O    19.2267  -10.0800
            25  C5a C    24.0800  -17.8267
            26  O2a O    18.2000  -19.8800
            27  C1b C    19.3667  -21.8867
            28  C1y C    13.3467  -14.9333
            29  O2x O    12.1333  -12.8333
            30  C1y C    20.3933   -9.3800
            31  O5a O    24.0800  -16.4267
            32  C1a C    25.2467  -18.4333
            33  O1a O    18.2000  -22.5867
            34  C1y C    12.1333  -15.6333
            35  N1b N    14.5600  -15.6333
            36  C1y C    10.9200  -13.5333
            37  C1y C    20.3933   -8.0733
            38  C1y C    21.6067  -10.0800
            39  C1y C    10.9200  -14.9333
            40  O2a O    12.1333  -16.9400
            41  C5a C    14.5600  -16.9867
            42  C1b C     9.7067  -12.8800
            43  O2x O    21.6067   -7.3733
            44  C1b C    19.2267   -7.3733
            45  C1y C    22.7733   -9.3800
            46  O1a O    21.5600  -11.4333
            47  O1a O     9.7067  -15.6333
            48  C1a C    15.7733  -17.6867
            49  O5a O    13.3467  -17.6867
            50  C1y C    22.7733   -8.0733
            51  O1a O    23.9867  -10.0800
            52  O2a O    23.9867   -7.3733
            53  C1b C    25.2000   -8.0733
            54  C1c C    26.3200   -7.3267
            55  C1c C    27.4867   -8.0267
            56  N1b N    26.3200   -6.0200
            57  C2b C    28.7000   -7.3267
            58  O1a O    27.5333   -9.4267
            59  C5a C    27.4400   -5.2733
            60  C2b C    29.9133   -8.0267
            61  O5a O    27.4400   -3.9200
            62  R   R    28.6533   -5.9733
            63  C1b C    31.1267   -7.2800
            64  C1b C    32.3400   -7.9800
            65  C1b C    33.5533   -7.2800
            66  C1b C    34.7667   -7.9333
            67  C1b C    35.8867   -7.2333
            68  C1b C    37.1000   -7.9333
            69  C1b C    38.3133   -7.2333
            70  C1b C    39.5267   -7.8867
            71  C1b C    40.7400   -7.1867
            72  C1b C    41.9533   -7.8867
            73  C1b C    43.1667   -7.1867
            74  C1b C    44.3800   -7.8400
            75  C1a C    45.5000   -7.1400
            76  O6a O    17.1733  -15.8200
            77  O6a O    17.7333  -18.1533
            78  O1a O    18.0133   -8.0267
            79  O1a O    13.3467  -10.8267
            80  O1a O     8.5400  -13.6267
            81  C1y C    10.9200  -17.6400
            82  O2x O     9.7067  -16.9400
            83  C1y C     8.4933  -17.6400
            84  C1y C     8.4933  -19.0400
            85  C1y C     9.7067  -19.7400
            86  C1y C    10.9200  -19.0400
            87  C1b C     7.3267  -16.9400
            88  O1a O     7.3733  -19.7867
            89  O2a O     9.7067  -21.1400
            90  O1a O    12.1333  -19.7400
            91  O1a O     6.1133  -17.6400
            92  C1z C     8.0267  -22.1667
            93  O2x O     6.8600  -21.4667
            94  C1x C     8.0267  -23.5667
            95  C6a C     9.1933  -22.7733
            96  C1y C     5.6467  -22.1667
            97  C1y C     6.8600  -24.2667
            98  O6a O    10.3600  -22.0733
            99  O6a O     9.1933  -24.2200
            100 C1y C     5.6467  -23.5667
            101 O1a O     6.8600  -25.5733
            102 C1c C     4.4333  -21.4200
            103 C1c C     4.4333  -20.0200
            104 C1b C     3.1733  -19.2733
            105 O1a O     3.1733  -17.8267
            106 O1a O     3.1733  -22.1667
            107 O1a O     5.6467  -19.2733
            108 N1b N     4.4333  -24.2667
            109 C5a C     4.4333  -25.6667
            110 C1a C     3.1733  -26.3667
            111 O5a O     5.6467  -26.3667
            112 C1z C    15.3533  -23.4267
            113 O2x O    14.1400  -24.0800
            114 C1x C    16.4733  -24.1267
            115 C1y C    14.1400  -25.4800
            116 C1y C    16.4733  -25.4333
            117 C1y C    15.3067  -26.0867
            118 O1a O    17.5933  -26.1333
            119 C1c C    12.9267  -26.1333
            120 C1c C    11.7133  -25.4333
            121 C1b C    10.5000  -26.0867
            122 O1a O     9.2867  -25.4333
            123 O1a O    12.9267  -27.5800
            124 O1a O    11.7133  -24.0333
            125 N1b N    15.2600  -27.4867
            126 C5a C    16.4733  -28.2333
            127 C1a C    16.4733  -29.5867
            128 O5a O    17.6867  -27.5333
            129 C6a C    14.7000  -22.2133
            130 O6a O    15.3067  -21.0933
            131 O6a O    13.2533  -22.2133
BOND        137
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   27  33 1
            33   28  34 1
            34   28  35 1 #Down
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   36  42 1 #Up
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1 #Up
            47   41  48 1
            48   41  49 2
            49   43  50 1
            50   45  51 1 #Down
            51   50  52 1 #Up
            52    8  11 1
            53   16  21 1
            54   36  39 1
            55   45  50 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   54  56 1 #Down
            60   55  57 1
            61   55  58 1 #Up
            62   56  59 1
            63   57  60 2
            64   59  61 2
            65   59  62 1
            66   60  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  76 1
            80    5  77 2
            81   44  78 1
            82   22  79 1
            83   42  80 1
            84   81  40 1 #Up
            85   81  82 1
            86   82  83 1
            87   83  84 1
            88   84  85 1
            89   85  86 1
            90   81  86 1
            91   83  87 1 #Up
            92   84  88 1 #Up
            93   85  89 1 #Up
            94   86  90 1 #Down
            95   87  91 1
            96   92  93 1
            97   92  89 1 #Down
            98   92  94 1
            99   92  95 1 #Up
            100  93  96 1
            101  94  97 1
            102  95  98 1
            103  95  99 2
            104  96 100 1
            105  97 101 1 #Down
            106  97 100 1
            107  96 102 1
            108 102 103 1
            109 103 104 1
            110 104 105 1
            111 102 106 1 #Down
            112 103 107 1 #Up
            113 100 108 1 #Up
            114 108 109 1
            115 109 110 1
            116 109 111 2
            117 112  26 1 #Down
            118 112 113 1
            119 112 114 1
            120 113 115 1
            121 114 116 1
            122 115 117 1
            123 116 118 1 #Down
            124 116 117 1
            125 115 119 1
            126 119 120 1
            127 120 121 1
            128 121 122 1
            129 119 123 1 #Down
            130 120 124 1 #Up
            131 117 125 1 #Up
            132 125 126 1
            133 126 127 1
            134 126 128 2
            135 112 129 1 #Up
            136 129 130 1
            137 129 131 2
///
ENTRY       C06141                      Compound
NAME        GD1b;
            Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-
            beta1->4Glc-beta1->1'Cer;
            Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer
FORMULA     C67H113N4O39R
REMARK      Same as: G00115
REACTION    R04649 R05110 R05116 R05117
ENZYME      2.4.1.62        2.4.99.4        2.4.99.8        3.2.1.18
DBLINKS     PubChem: 8397
            ChEBI: 28175
ATOM        111
            1   C1z C    23.9400  -20.3000
            2   O2a O    21.5133  -17.9667
            3   O2x O    23.9400  -21.7000
            4   C1x C    25.0600  -19.6467
            5   C6a C    22.7267  -20.6267
            6   C1y C    21.5133  -16.7067
            7   C1y C    25.1067  -22.3533
            8   C1y C    26.2733  -20.3000
            9   C1y C    20.3467  -16.0067
            10  C1y C    22.6800  -16.0067
            11  C1y C    26.2733  -21.6533
            12  C1c C    25.1067  -23.7067
            13  O1a O    27.3933  -19.6467
            14  C1y C    20.3467  -14.6533
            15  O2a O    19.1800  -16.6600
            16  C1y C    22.6800  -14.6533
            17  O1a O    23.8467  -16.7067
            18  N1b N    27.3933  -22.3533
            19  C1c C    23.9867  -24.3600
            20  O1a O    26.3200  -24.3600
            21  O2x O    21.5133  -14.0000
            22  C1b C    19.1800  -14.0000
            23  C1y C    17.9667  -17.4067
            24  O2a O    23.8467  -14.0000
            25  C5a C    28.6067  -21.6533
            26  O2a O    22.8200  -23.7067
            27  C1b C    23.9867  -25.6667
            28  C1y C    17.9667  -18.7600
            29  O2x O    16.8000  -16.7067
            30  C1y C    24.9667  -13.3467
            31  O5a O    28.6067  -20.3000
            32  C1a C    29.7267  -22.3067
            33  C1z C    19.3667  -26.2267
            34  O1a O    22.8200  -26.3667
            35  C1y C    16.8000  -19.4600
            36  N1b N    19.1800  -19.4600
            37  C1y C    15.5867  -17.4067
            38  C1y C    24.9667  -11.9933
            39  C1y C    26.1800  -14.0000
            40  C1y C    15.5867  -18.7600
            41  O2a O    16.8000  -20.7667
            42  C5a C    19.1800  -20.8133
            43  C1b C    14.4200  -16.7533
            44  O2x O    26.1800  -11.2933
            45  C1b C    23.8467  -11.2933
            46  C1y C    27.3000  -13.3467
            47  O1a O    26.1333  -15.3533
            48  O1a O    14.4200  -19.4600
            49  C1a C    20.3467  -21.5133
            50  O5a O    17.9667  -21.5133
            51  C1y C    27.3000  -11.9933
            52  O1a O    28.5133  -14.0000
            53  O2a O    28.5133  -11.2933
            54  C1b C    29.6800  -11.9933
            55  C1c C    30.8467  -11.2933
            56  C1c C    32.0133  -11.9467
            57  N1b N    30.8467   -9.9400
            58  C2b C    33.2267  -11.2933
            59  O1a O    32.0600  -13.3933
            60  C5a C    31.9667   -9.1933
            61  C2b C    34.3933  -11.9467
            62  O5a O    31.9667   -7.8867
            63  R   R    33.1800   -9.8933
            64  C1b C    35.5600  -11.2467
            65  C1b C    36.7733  -11.9000
            66  C1b C    37.9400  -11.2467
            67  C1b C    39.1533  -11.8533
            68  C1b C    40.3200  -11.2000
            69  C1b C    41.5333  -11.8533
            70  C1b C    42.7000  -11.2000
            71  C1b C    43.9133  -11.8067
            72  C1b C    45.0800  -11.1533
            73  C1b C    46.2933  -11.8067
            74  C1b C    47.4600  -11.1533
            75  C1b C    48.6733  -11.7600
            76  C1a C    49.8400  -11.1067
            77  O6a O    21.7933  -19.6933
            78  O6a O    22.3533  -21.9800
            79  O2x O    18.0133  -26.2267
            80  C1x C    20.0200  -27.3933
            81  C1y C    17.3133  -27.4400
            82  C1y C    19.4133  -28.5600
            83  C1y C    18.0133  -28.5600
            84  O1a O    20.0200  -29.7267
            85  C1c C    15.9133  -27.4400
            86  C1c C    15.2133  -26.2267
            87  C1b C    13.8133  -26.2267
            88  O1a O    13.0667  -25.0600
            89  O1a O    15.2133  -28.7000
            90  O1a O    15.8667  -25.0133
            91  N1b N    17.3133  -29.7733
            92  C5a C    18.0133  -30.9867
            93  C1a C    17.3133  -32.1533
            94  O5a O    19.4133  -30.9867
            95  C6a C    19.3667  -24.8733
            96  O6a O    20.4867  -24.1733
            97  O6a O    18.1067  -24.1733
            98  O1a O    22.6333  -11.9933
            99  O1a O    18.0133  -14.7467
            100 O1a O    13.2533  -17.5000
            101 C1y C    13.1600  -21.4667
            102 C1y C    13.1600  -22.8667
            103 C1y C    14.3733  -23.5667
            104 C1y C    15.5867  -22.8667
            105 C1y C    15.5867  -21.4667
            106 O2x O    14.3733  -20.7667
            107 O1a O    11.9467  -23.5667
            108 C1b C    11.9467  -20.7667
            109 O1a O    14.3733  -24.9667
            110 O1a O    16.8000  -23.5667
            111 O1a O    10.7333  -21.4667
BOND        116
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   33  26 1 #Down
            33   27  34 1
            34   28  35 1
            35   28  36 1 #Down
            36   29  37 1
            37   30  38 1
            38   30  39 1
            39   35  40 1
            40   35  41 1 #Up
            41   36  42 1
            42   37  43 1 #Up
            43   38  44 1
            44   38  45 1 #Up
            45   39  46 1
            46   39  47 1 #Up
            47   40  48 1 #Up
            48   42  49 1
            49   42  50 2
            50   44  51 1
            51   46  52 1 #Down
            52   51  53 1 #Up
            53    8  11 1
            54   16  21 1
            55   37  40 1
            56   46  51 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   55  57 1 #Down
            61   56  58 1
            62   56  59 1 #Up
            63   57  60 1
            64   58  61 2
            65   60  62 2
            66   60  63 1
            67   61  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79   75  76 1
            80    5  77 1
            81    5  78 2
            82   33  79 1
            83   33  80 1
            84   79  81 1
            85   80  82 1
            86   81  83 1
            87   82  84 1 #Down
            88   82  83 1
            89   81  85 1
            90   85  86 1
            91   86  87 1
            92   87  88 1
            93   85  89 1 #Down
            94   86  90 1 #Up
            95   83  91 1 #Up
            96   91  92 1
            97   92  93 1
            98   92  94 2
            99   33  95 1 #Up
            100  95  96 1
            101  95  97 2
            102  45  98 1
            103  22  99 1
            104  43 100 1
            105 101 102 1
            106 102 103 1
            107 103 104 1
            108 104 105 1
            109 105 106 1
            110 101 106 1
            111 105  41 1 #Up
            112 102 107 1 #Up
            113 101 108 1 #Up
            114 103 109 1 #Up
            115 104 110 1 #Down
            116 108 111 1
///
ENTRY       C06142                      Compound
NAME        1-Butanol;
            n-Butanol
FORMULA     C4H10O
MASS        74.0732
REMARK      Same as: D03200
REACTION    R03544 R03545
PATHWAY     ko00650  Butanoate metabolism
ENZYME      1.1.1.-
DBLINKS     PubChem: 8398
            ChEBI: 28885
            PDB-CCD: 1BO
            3DMET: B00907
            NIKKAJI: J2.374D
ATOM        5
            1   C1b C    24.4358  -15.4702
            2   C1b C    23.2158  -14.7756
            3   C1b C    25.6384  -14.7639
            4   C1a C    22.0074  -15.4761
            5   O1a O    26.8526  -15.4702
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
///
ENTRY       C06143                      Compound
NAME        Poly-beta-hydroxybutyrate
FORMULA     (C4H6O2)n
REACTION    R04254 R05118
PATHWAY     ko00650  Butanoate metabolism
ENZYME      2.3.1.-         3.1.1.75
DBLINKS     PubChem: 8399
ATOM        8
            1   C1c C    -0.3931   -0.3724
            2   C1b C     0.2931   -0.7690
            3   O1a O    -0.3931    0.4172
            4   C1a C    -1.2655   -0.7690
            5   C4a C     0.9828   -0.3724
            6   Z   *    -1.8690    1.2724
            7   O4a O     0.9828    0.4172
            8   Z   *     1.9035   -0.7690
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     5   8 1
BRACKET     1    -1.4448    0.6172   -1.4448    1.4172
            1     1.3241   -0.1517    1.3241   -0.9517
            1  n
  ORIGINAL  1    1   2   3   4   5   7
  REPEAT    1
///
ENTRY       C06144                      Compound
NAME        3-Butynoate;
            But-3-ynoate
FORMULA     C4H4O2
MASS        84.0211
REACTION    R01367 R05119 R05120
PATHWAY     ko00650  Butanoate metabolism
ENZYME      4.2.1.27
DBLINKS     CAS: 2345-51-9
            PubChem: 8400
            3DMET: B00908
            NIKKAJI: J247.950H
ATOM        6
            1   C1b C    22.1296  -17.2416
            2   C6a C    23.3448  -16.5372
            3   C3b C    20.9144  -16.5502
            4   O6a O    24.5534  -17.2416
            5   O6a O    23.3319  -15.1346
            6   C3a C    19.7400  -15.8200
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 3
///
ENTRY       C06145                      Compound
NAME        3-Butyn-1-al
FORMULA     C4H4O
MASS        68.0262
REACTION    R05119 R05120 R05121
PATHWAY     ko00650  Butanoate metabolism
DBLINKS     CAS: 52844-23-2
            PubChem: 8401
            3DMET: B00909
            NIKKAJI: J694.532E
ATOM        5
            1   C1b C    22.1197  -16.5176
            2   C3b C    20.9054  -15.8200
            3   C4a C    23.3340  -15.8135
            4   O4a O    24.5418  -16.5176
            5   C3a C    19.7400  -15.1200
BOND        4
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     2   5 3
///
ENTRY       C06146                      Compound
NAME        3-Butyn-1-ol
FORMULA     C4H6O
MASS        70.0419
REACTION    R05121
PATHWAY     ko00650  Butanoate metabolism
DBLINKS     CAS: 927-74-2
            PubChem: 8402
            ChEBI: 27444
            3DMET: B00910
            NIKKAJI: J1.744B
ATOM        5
            1   C1b C    22.1197  -16.5176
            2   C3b C    20.9054  -15.8200
            3   C1b C    23.3340  -15.8135
            4   O1a O    24.5418  -16.5176
            5   C3a C    19.7400  -15.1200
BOND        4
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     2   5 3
///
ENTRY       C06147                      Compound
NAME        ((R)-3-Hydroxybutanoyl)(n-2)
FORMULA     (C4H6O2)n
REACTION    R05118
ENZYME      3.1.1.75
DBLINKS     PubChem: 8403
ATOM        8
            1   C1c C    -0.4759   -0.3345
            2   C1b C     0.2414   -0.7483
            3   O1a O    -0.4759    0.4931
            4   C1a C    -1.1931   -0.7483
            5   C4a C     0.9621   -0.3345
            6   Z   *    -1.8241    1.1345
            7   O4a O     0.9621    0.4931
            8   Z   *     1.9241   -0.7483
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     5   8 1
BRACKET     1    -1.3793    0.4897   -1.3793    1.3379
            1     1.3207   -0.1000    1.3207   -0.9310
            1  n
  ORIGINAL  1    1   2   3   4   5   7
  REPEAT    1
///
ENTRY       C06148                      Compound
NAME        2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-
            amino-4-oxopyrimidine
FORMULA     C9H18N5O14P3
MASS        513.0063
REACTION    R04639 R05048 R05122
PATHWAY     ko00790  Folate biosynthesis
            ko01100  Metabolic pathways
ENZYME      3.5.4.16
DBLINKS     PubChem: 8404
            3DMET: B05166
            NIKKAJI: J2.761.598H
ATOM        31
            1   C8y C    -3.3345    0.0828
            2   C8y C    -3.3345    0.8345
            3   N1b N    -2.6931   -0.2897
            4   N5x N    -3.9828   -0.2897
            5   C8y C    -3.9828    1.2103
            6   N1a N    -2.6931    1.2138
            7   C1b C    -2.0448    0.0828
            8   C8y C    -4.6345    0.0828
            9   N4x N    -4.6345    0.8345
            10  O5x O    -3.9931    1.9586
            11  C5a C    -1.4000   -0.2897
            12  N1a N    -5.2828   -0.2862
            13  C1c C    -0.7552    0.0828
            14  O5a O    -1.4034   -1.0414
            15  C1c C    -0.1069   -0.2897
            16  O1a O    -0.7586    0.8345
            17  C1b C     0.5379    0.0828
            18  O1a O    -0.1138   -1.0414
            19  O2b O     1.1828   -0.2897
            20  P1b P     1.9345   -0.2897
            21  O2c O     2.6828   -0.2897
            22  O1c O     1.9276    0.4586
            23  O1c O     1.9276   -1.0414
            24  P1b P     3.4345   -0.2897
            25  O2c O     4.1828   -0.2897
            26  O1c O     3.4276    0.4586
            27  O1c O     3.4276   -1.0414
            28  P1b P     4.9345   -0.2897
            29  O1c O     5.6828   -0.2897
            30  O1c O     4.9276    0.4586
            31  O1c O     4.9276   -1.0414
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    8  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    8   9 1
///
ENTRY       C06149                      Compound
NAME        6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin
FORMULA     C11H20N5O13P3
MASS        523.027
REACTION    R05122
PATHWAY     ko00790  Folate biosynthesis
DBLINKS     PubChem: 8405
            3DMET: B05167
            NIKKAJI: J2.761.608I
ATOM        32
            1   C8y C    -2.8862    0.0931
            2   C8y C    -2.8862   -0.6552
            3   N2x N    -2.2448    0.4724
            4   C8y C    -3.5379    0.4690
            5   N1x N    -2.2448   -1.0310
            6   N5x N    -3.5379   -1.0310
            7   C2y C    -1.6000    0.1000
            8   N4x N    -4.1862    0.0931
            9   O5x O    -3.5448    1.2207
            10  C1y C    -1.6000   -0.6552
            11  C8y C    -4.1862   -0.6552
            12  C1d C    -0.9517    0.4793
            13  C1a C    -1.6035   -1.4069
            14  N1a N    -4.8345   -1.0276
            15  C1c C    -0.3069    0.1034
            16  C1a C    -1.3310    1.1276
            17  O1a O    -0.5828    1.1276
            18  C1b C     0.3379    0.4793
            19  O1a O    -0.3103   -0.6483
            20  O2b O     0.9862    0.1034
            21  P1b P     1.7345    0.1034
            22  O2c O     2.4862    0.1034
            23  O1c O     1.7310    0.8517
            24  O1c O     1.7310   -0.6483
            25  P1b P     3.2345    0.1034
            26  O2c O     3.9862    0.1034
            27  O1c O     3.2310    0.8517
            28  O1c O     3.2310   -0.6483
            29  P1b P     4.7345    0.1034
            30  O1c O     5.4862    0.1034
            31  O1c O     4.7310    0.8517
            32  O1c O     4.7310   -0.6483
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 1
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32    7  10 1
            33    8  11 1
///
ENTRY       C06150                      Compound
NAME        D-Inositol;
            (+)-Inositol
DBLINKS     PubChem: 8406
            ChEBI: 27372
///
ENTRY       C06151                      Compound
NAME        L-Inositol;
            (-)-Inositol
DBLINKS     CAS: 551-72-4
            PubChem: 8407
            ChEBI: 27374
            NIKKAJI: J9.771C
///
ENTRY       C06152                      Compound
NAME        muco-Inositol
FORMULA     C6H12O6
MASS        180.0634
DBLINKS     CAS: 488-55-1
            PubChem: 8408
            ChEBI: 27987
            NIKKAJI: J101.892B
ATOM        12
            1   C1y C     0.7172    0.4138
            2   C1y C     0.0000    0.8276
            3   C1y C     0.7172   -0.4138
            4   O1a O     1.4379    0.8276
            5   C1y C    -0.7138    0.4138
            6   O1a O    -0.0034    1.6552
            7   C1y C     0.0000   -0.8276
            8   O1a O     1.4379   -0.8276
            9   C1y C    -0.7138   -0.4138
            10  O1a O    -1.4345    0.8276
            11  O1a O    -0.0034   -1.6552
            12  O1a O    -1.4345   -0.8276
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C06153                      Compound
NAME        scyllo-Inositol
FORMULA     C6H12O6
MASS        180.0634
DBLINKS     CAS: 488-59-5
            PubChem: 8409
            ChEBI: 10642
            NIKKAJI: J92.778C
ATOM        12
            1   C1y C     0.7172    0.4138
            2   C1y C     0.7172   -0.4138
            3   C1y C     0.0000    0.8276
            4   O1a O     1.4379    0.8276
            5   C1y C     0.0000   -0.8276
            6   O1a O     1.4379   -0.8276
            7   C1y C    -0.7138    0.4138
            8   O1a O    -0.0034    1.6552
            9   C1y C    -0.7138   -0.4138
            10  O1a O    -0.0034   -1.6552
            11  O1a O    -1.4345    0.8276
            12  O1a O    -1.4345   -0.8276
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C06155                      Compound
NAME        L-myo-Inositol 5-phosphate
FORMULA     C6H13O9P
MASS        260.0297
DBLINKS     PubChem: 8411
            ChEBI: 37493
            NIKKAJI: J872.826G
ATOM        16
            1   P1b P     1.4897    0.5655
            2   O2b O     0.7379    0.5655
            3   O1c O     2.2379    0.5655
            4   O1c O     1.4828    1.3138
            5   O1c O     1.4828   -0.1862
            6   C1y C     0.0966    0.1828
            7   C1y C     0.0931   -0.5690
            8   C1y C    -0.5517    0.5586
            9   C1y C    -0.5586   -0.9414
            10  O1a O     0.7345   -0.9414
            11  C1y C    -1.2034    0.1897
            12  O1a O    -0.5586    1.3138
            13  C1y C    -1.2069   -0.5621
            14  O1a O    -0.5655   -1.6862
            15  O1a O    -1.8517    0.5655
            16  O1a O    -1.8586   -0.9310
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1 #Up
            15   13  16 1 #Up
            16   11  13 1
///
ENTRY       C06156                      Compound
NAME        alpha-D-Glucosamine 1-phosphate;
            D-Glucosamine 1-phosphate
FORMULA     C6H14NO8P
MASS        259.0457
REACTION    R02060 R05332
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.157       5.4.2.10
DBLINKS     PubChem: 8412
            ChEBI: 27625
            KNApSAcK: C00019579
            PDB-CCD: GP1
            3DMET: B01976
            NIKKAJI: J1.531.908I
ATOM        16
            1   C1y C    17.2714  -14.5650
            2   O2x O    16.5565  -14.1440
            3   C1y C    17.2680  -15.3958
            4   O2b O    17.9836  -14.1405
            5   C1y C    15.8339  -14.5581
            6   C1y C    16.5496  -15.8065
            7   N1a N    17.9802  -15.8065
            8   P1b P    18.8145  -14.1405
            9   C1y C    15.8305  -15.3855
            10  C1b C    15.1190  -14.1405
            11  O1a O    16.5427  -16.6339
            12  O1c O    18.8180  -13.3130
            13  O1c O    19.6419  -14.1405
            14  O1c O    18.8180  -14.9714
            15  O1a O    15.1079  -15.7954
            16  O1a O    14.3964  -14.5546
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16    6   9 1
///
ENTRY       C06157                      Compound
NAME        [Dihydrolipoyllysine-residue succinyltransferase]
            S-glutaryldihydrolipoyllysine;
            S-Glutaryldihydrolipoamide-E
FORMULA     C13H22NO4S2R
REACTION    R01940 R02571
PATHWAY     ko00310  Lysine degradation
            ko01100  Metabolic pathways
ENZYME      1.2.4.2         2.3.1.61
DBLINKS     PubChem: 8413
            ChEBI: 28391
            3DMET: B05168
ATOM        21
            1   C1c C    28.4134  -22.0595
            2   C1b C    29.6249  -22.7618
            3   C1b C    27.1961  -22.7618
            4   C1b C    30.8364  -22.0595
            5   C1b C    32.0479  -22.7618
            6   C1b C    33.2654  -22.0595
            7   C5a C    34.4769  -22.7618
            8   N1b N    35.6825  -22.0477
            9   O5a O    34.4709  -24.1665
            10  S1a S    28.4143  -20.6839
            11  S2a S    25.9710  -20.6669
            12  C5a C    24.7883  -19.9823
            13  C1b C    23.5735  -20.6836
            14  C1b C    22.3587  -19.9823
            15  C1b C    21.1440  -20.6836
            16  C6a C    19.9292  -19.9823
            17  O6a O    18.7145  -20.6836
            18  O5a O    24.7890  -18.5798
            19  O6a O    19.9292  -18.5799
            20  C1b C    25.9710  -22.0669
            21  R   R    37.0825  -22.0477
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     1  10 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   12  18 2
            17   16  19 2
            18   11  20 1
            19    3  20 1
            20    8  21 1
///
ENTRY       C06158                      Compound
NAME        D-Fucono-1,4-lactone
FORMULA     C6H10O5
MASS        162.0528
DBLINKS     PubChem: 8414
            NIKKAJI: J2.366.636G
ATOM        11
            1   C1y C    33.5300  -13.3700
            2   C1y C    34.0200  -14.7000
            3   O7x O    34.6500  -12.5300
            4   C1c C    32.2000  -12.8800
            5   C1y C    35.4200  -14.7000
            6   O1a O    33.1800  -15.8200
            7   C7x C    35.8400  -13.3700
            8   O1a O    31.9200  -11.5500
            9   C1a C    31.2200  -13.8600
            10  O1a O    36.1900  -15.8200
            11  O6a O    37.1700  -12.8800
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1 #Up
            8     4   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    5   7 1
///
ENTRY       C06159                      Compound
NAME        2-Dehydro-3-deoxy-D-fuconate
FORMULA     C6H10O5
MASS        162.0528
REACTION    R03081 R03671
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      4.1.2.18        4.2.1.67
DBLINKS     PubChem: 8415
            ChEBI: 18104
            3DMET: B05169
            NIKKAJI: J2.761.695J
ATOM        11
            1   C1b C    28.4200  -19.9500
            2   C1c C    29.6100  -20.6500
            3   C5a C    27.2300  -20.6500
            4   C1c C    30.8700  -19.9500
            5   O1a O    29.6100  -22.0500
            6   C6a C    25.9700  -19.9500
            7   O5a O    27.2300  -22.0500
            8   C1a C    32.0600  -20.6500
            9   O1a O    30.8700  -18.5500
            10  O6a O    24.7800  -20.6500
            11  O6a O    25.9700  -18.5500
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1 #Down
            9     6  10 1
            10    6  11 2
///
ENTRY       C06160                      Compound
NAME        (S)-Norcoclaurine;
            6,7-Dihydroxy-(1S)-[(4-hydroxyphenyl)methyl]-1,2,3,4-
            tetrahydroisoquinoline
FORMULA     C16H17NO3
MASS        271.1208
REMARK
REACTION    R04305 R05123
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.128       4.2.1.78
DBLINKS     CAS: 22672-77-1
            PubChem: 8416
            ChEBI: 17729
            3DMET: B01977
            NIKKAJI: J444.134F
ATOM        20
            1   C8y C    24.8082  -20.6392
            2   C1y C    26.0226  -19.9385
            3   C8y C    24.8023  -22.0462
            4   C8x C    23.5937  -19.9328
            5   C1b C    26.0285  -18.5432
            6   N1x N    27.2371  -20.6508
            7   C8x C    23.5937  -22.7411
            8   C1x C    26.0109  -22.7468
            9   C8y C    22.3735  -20.6392
            10  C8y C    27.2428  -17.8483
            11  C1x C    27.2312  -22.0579
            12  C8y C    22.3735  -22.0462
            13  O1a O    21.1649  -19.9445
            14  C8x C    28.4457  -18.5549
            15  C8x C    27.2428  -16.4530
            16  O1a O    21.1649  -22.7468
            17  C8x C    29.6600  -17.8600
            18  C8x C    28.4572  -15.7640
            19  C8y C    29.6658  -16.4647
            20  O1a O    30.8743  -15.7700
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 2
            18   17  19 2
            19   19  20 1
            20    8  11 1
            21    9  12 1
            22   18  19 1
///
ENTRY       C06161                      Compound
NAME        (S)-Coclaurine;
            (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-
            isoquinolinol;
            1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-
            tetrahydroisoquinoline
FORMULA     C17H19NO3
MASS        285.1365
REMARK
REACTION    R04692 R05123 R05210 R08456
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.21.3       2.1.1.115       2.1.1.128       2.1.1.140
DBLINKS     CAS: 486-39-5
            PubChem: 8417
            ChEBI: 15950
            KNApSAcK: C00025812
            3DMET: B01978
            NIKKAJI: J6.009G
ATOM        21
            1   C8y C    -0.4828   -0.5103
            2   C1y C     0.2379   -0.0966
            3   C8y C    -0.4862   -1.3414
            4   C8x C    -1.2000   -0.0931
            5   C1b C     0.2414    0.7310
            6   N1x N     0.9552   -0.5172
            7   C8x C    -1.2000   -1.7517
            8   C1x C     0.2310   -1.7552
            9   C8y C    -1.9172   -0.5103
            10  C8y C     0.9621    1.1414
            11  C1x C     0.9517   -1.3448
            12  C8y C    -1.9172   -1.3414
            13  O1a O    -2.6345   -0.0931
            14  C8x C     0.9621    1.9690
            15  C8x C     1.6828    0.7276
            16  O2a O    -2.6345   -1.7517
            17  C8x C     1.6828    2.3862
            18  C8x C     2.4000    1.1414
            19  C1a C    -3.3483   -1.3414
            20  C8y C     2.4000    1.9690
            21  O1a O     3.1138    2.3862
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21    8  11 1
            22    9  12 1
            23   18  20 2
///
ENTRY       C06162                      Compound
NAME        Sanguinarine
FORMULA     C20H14NO4
MASS        332.0923
REMARK
REACTION    R04703
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
ENZYME      1.5.3.12
DBLINKS     CAS: 2447-54-3
            PubChem: 8418
            ChEBI: 17183
            KNApSAcK: C00001917 C00024663
            3DMET: B00911
            NIKKAJI: J7.576K
ATOM        25
            1   C8x C    19.6000   -8.4000
            2   C8y C    19.6000   -9.8000
            3   C8y C    20.8124  -10.5000
            4   C8y C    22.0249   -9.8000
            5   C8y C    22.0249   -8.4000
            6   C8x C    20.8124   -7.7000
            7   C8x C    23.2373  -10.5000
            8   N5y N    24.4497   -9.8000 #+
            9   C8y C    24.4497   -8.4000
            10  C8y C    23.2373   -7.7000
            11  C8y C    25.6622   -7.7000
            12  C8y C    25.6622   -6.3000
            13  C8x C    24.4497   -5.6000
            14  C8x C    23.2373   -6.3000
            15  C8x C    26.8746   -8.4000
            16  C8y C    28.0870   -7.7000
            17  C8y C    28.0870   -6.3000
            18  C8x C    26.8746   -5.6000
            19  O2x O    18.5596  -10.7368
            20  C1x C    19.1290  -12.0158
            21  O2x O    20.5214  -11.8694
            22  O2x O    29.4185   -8.1326
            23  C1x C    30.2414   -7.0000
            24  O2x O    29.4185   -5.8674
            25  C1a C    25.6473  -10.4915
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17   11  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   12  18 1
            22    2  19 1
            23   19  20 1
            24   20  21 1
            25    3  21 1
            26   16  22 1
            27   22  23 1
            28   23  24 1
            29   17  24 1
            30    8  25 1
///
ENTRY       C06163                      Compound
NAME        (S)-cis-N-methylstylopine
FORMULA     C20H20NO4
MASS        338.1392
REMARK
REACTION    R04691 R04700
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.37      2.1.1.122
DBLINKS     PubChem: 8419
            ChEBI: 444
            3DMET: B05170
            NIKKAJI: J1.767.334C
ATOM        25
            1   C8y C    -0.8793   -0.5862
            2   C1y C    -0.1621   -0.1724
            3   C8y C    -0.8759   -1.4172
            4   C8x C    -1.5966   -0.1690
            5   N2y N     0.5586   -0.5793 #+
            6   C1x C    -0.1690    0.6552
            7   C8x C    -1.5966   -1.8379
            8   C1x C    -0.1517   -1.8276
            9   C8y C    -2.3172   -0.5862
            10  C1x C     1.2690   -0.1552
            11  C1x C     0.5655   -1.4069
            12  C1a C     1.2690   -0.9931
            13  C8y C     0.5448    1.0759
            14  C8y C    -2.3172   -1.4207
            15  O2x O    -3.1138   -0.3276
            16  C8y C     1.2621    0.6724
            17  C8x C     0.5310    1.8966
            18  O2x O    -3.1138   -1.6828
            19  C1x C    -3.6069   -1.0069
            20  C8y C     1.9690    1.0897
            21  C8x C     1.2414    2.3172
            22  C8y C     1.9586    1.9138
            23  O2x O     2.7586    0.8448
            24  O2x O     2.7414    2.1828
            25  C1x C     3.2345    1.5207
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   20  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1
            25    8  11 1
            26    9  14 2
            27   13  16 2
            28   18  19 1
            29   21  22 1
            30   24  25 1
///
ENTRY       C06165                      Compound
NAME        Macarpine
FORMULA     C22H18NO6
MASS        392.1134
REMARK
COMMENT     Isoquinoline Alkaloids: Benzophenanthridine
REACTION    R04768
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.5.3.12
DBLINKS     CAS: 23594-80-1
            PubChem: 8420
            ChEBI: 17101
            KNApSAcK: C00001883
            3DMET: B00912
            NIKKAJI: J361.279A
ATOM        29
            1   C8y C    15.6523  -15.2397
            2   C8y C    14.9386  -15.6505
            3   C8y C    16.3701  -15.6659
            4   C8x C    15.6663  -14.4181
            5   C8y C    14.9232  -16.4735
            6   C8y C    14.2222  -15.2257
            7   C8y C    17.0838  -15.2621
            8   N5y N    16.3631  -16.4945 #+
            9   C8y C    16.3855  -14.0143
            10  C8x C    15.6411  -16.8998
            11  C8x C    13.5015  -15.6435
            12  O2a O    14.2277  -14.4027
            13  C8y C    17.0978  -14.4350
            14  C8x C    17.7877  -15.6813
            15  C1a C    17.0809  -16.9068
            16  C1a C    13.5099  -13.9890
            17  C8x C    17.8101  -14.0368
            18  C8y C    18.5055  -15.2719
            19  C8y C    18.5195  -14.4489
            20  O2x O    19.2809  -15.5412
            21  O2x O    19.3033  -14.2134
            22  C1x C    19.7772  -14.8836
            23  C8y C    14.2072  -16.8948
            24  C8y C    13.4945  -16.4721
            25  O2x O    12.8722  -17.0193
            26  C1x C    13.2004  -17.7801
            27  O2x O    14.0254  -17.7032
            28  O2a O    16.3946  -13.1894
            29  C1a C    15.6847  -12.7691
BOND        34
            1     3   8 1
            2     4   9 2
            3     5  23 1
            4     5  10 1
            5     6  11 2
            6     6  12 1
            7     7  13 2
            8     7  14 1
            9     8  15 1
            10   12  16 1
            11   13  17 1
            12   14  18 2
            13   17  19 2
            14   18  20 1
            15   19  21 1
            16   20  22 1
            17    8  10 2
            18    9  13 1
            19   11  24 1
            20   18  19 1
            21   21  22 1
            22    1   2 1
            23    1   3 2
            24    1   4 1
            25    2   5 2
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  23 1
            31    2   6 1
            32    9  28 1
            33    3   7 1
            34   28  29 1
///
ENTRY       C06167                      Compound
NAME        1,2-Dehydroreticuline;
            1,2-Dehydroreticulinium;
            3,4-Dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-
            methoxy-2-(methyl-14C)-isoquinolinium
FORMULA     C19H22NO4
MASS        328.1549
REMARK
REACTION    R03833 R04695
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.5.1.27
DBLINKS     CAS: 16202-17-8
            PubChem: 8421
            ChEBI: 18363
            KNApSAcK: C00027111
            3DMET: B00913
            NIKKAJI: J471.975A
ATOM        24
            1   C8y C    27.6940  -18.3004
            2   C2y C    28.8994  -17.6254
            3   C8y C    27.6883  -19.6903
            4   C8x C    26.5059  -17.6025
            5   C1b C    28.8994  -16.2470
            6   N2y N    30.0990  -18.3119 #+
            7   C8x C    26.4885  -20.3767
            8   C1x C    28.8879  -20.3883
            9   C8y C    25.3004  -18.2829
            10  C8y C    30.0990  -15.5549
            11  C1x C    30.0934  -19.6962
            12  C1a C    31.6384  -17.2744
            13  C8y C    25.2889  -19.6673
            14  O1a O    24.1066  -17.5910
            15  C8x C    31.2930  -16.2414
            16  C8x C    30.0990  -14.1765
            17  O2a O    24.0835  -20.3537
            18  C8y C    32.4812  -15.5493
            19  C8x C    31.2872  -13.4901
            20  C1a C    22.8839  -19.6557
            21  C8y C    32.4812  -14.1707
            22  O1a O    33.6635  -16.2645
            23  O2a O    33.6751  -13.5016
            24  C1a C    34.8631  -14.2053
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   18  22 1
            22   21  23 1
            23   23  24 1
            24    8  11 1
            25    9  13 2
            26   19  21 1
///
ENTRY       C06171                      Compound
NAME        Codeinone;
            (5alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-one
FORMULA     C18H19NO3
MASS        297.1365
REMARK
REACTION    R05124 R05125
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.247
DBLINKS     CAS: 467-13-0
            PubChem: 8422
            ChEBI: 18399
            KNApSAcK: C00027603
            3DMET: B01979
            NIKKAJI: J11.325E
ATOM        22
            1   C1z C    24.9716  -16.4955
            2   C8y C    24.9660  -15.1838
            3   C1y C    26.0975  -17.1598
            4   C1y C    23.8233  -17.1428
            5   C1x C    26.0975  -15.8256
            6   C8y C    23.8233  -14.5308
            7   C8y C    26.1031  -14.5308
            8   C1y C    27.2403  -16.5068
            9   C2x C    26.0918  -18.4714
            10  O2x O    22.5172  -15.7469
            11  C5x C    23.8175  -18.4546
            12  C1x C    28.3718  -15.8481
            13  C8y C    23.8233  -13.2080
            14  C1x C    27.2459  -15.1895
            15  C8x C    26.1031  -13.2080
            16  N1y N    28.3831  -17.1711
            17  C2x C    24.9490  -19.1189
            18  O5x O    22.6692  -19.1131
            19  C8x C    24.9716  -12.5492
            20  O2a O    22.6805  -12.5492
            21  C1a C    29.6553  -16.8220
            22  C1a C    21.5377  -13.2080
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21   20  22 1
            22    6  10 1
            23    8  14 1
            24   11  17 1
            25   12  16 1
            26   15  19 1
///
ENTRY       C06172                      Compound
NAME        Neopinone
FORMULA     C18H19NO3
MASS        297.1365
REMARK
REACTION    R05125 R05126
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8423
            ChEBI: 7510
            3DMET: B05171
            NIKKAJI: J1.972.242B
ATOM        22
            1   C1z C    -0.1862   -0.4103
            2   C8y C    -0.1862    0.3897
            3   C2y C     0.5069   -0.8138
            4   C1y C    -0.8793   -0.8034
            5   C1x C     0.5069    0.0000
            6   C8y C    -0.8828    0.7897
            7   C8y C     0.5103    0.7897
            8   C1y C     1.2034   -0.4172
            9   C2x C     0.5034   -1.6138
            10  O2x O    -1.6724   -0.0138
            11  C5x C    -0.8862   -1.6035
            12  C1x C     1.8931   -0.0138
            13  C8y C    -0.8828    1.5931
            14  C1x C     1.2069    0.3862
            15  C8x C     0.5103    1.5931
            16  N1y N     1.9000   -0.8207
            17  C1x C    -0.1966   -2.0103
            18  O5x O    -1.6035   -2.0069
            19  C8x C    -0.1828    1.9966
            20  O2a O    -1.5759    1.9966
            21  C1a C     2.6724   -0.6103
            22  C1a C    -2.2759    1.5966
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21   20  22 1
            22    6  10 1
            23    8  14 1
            24   11  17 1
            25   12  16 1
            26   15  19 1
///
ENTRY       C06173                      Compound
NAME        Thebaine
FORMULA     C19H21NO3
MASS        311.1521
REMARK
COMMENT     Source: Papaver somniferum [TAX:3469]
            Isoquinoline Alkaloids: Morphinan
REACTION    R04769 R05126 R05127
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
            map07039  Opioid analgesics
DBLINKS     CAS: 115-37-7
            PubChem: 8424
            ChEBI: 9519
            KNApSAcK: C00001924
            3DMET: B01980
            NIKKAJI: J5.266C
ATOM        23
            1   C1z C    28.2836  -17.6426
            2   C8y C    28.2780  -16.3243
            3   C2y C    29.4201  -18.3073
            4   C1y C    27.0658  -18.2903
            5   C1x C    29.4257  -16.9663
            6   C8y C    27.1301  -15.6652
            7   C8y C    29.4257  -15.6652
            8   C1y C    30.5680  -17.6539
            9   C2x C    29.4143  -19.6256
            10  O2x O    25.8345  -16.9890
            11  C2y C    27.1245  -19.6086
            12  C1x C    31.7043  -16.9190
            13  C8y C    27.1301  -14.3355
            14  C1x C    30.5736  -16.3299
            15  C8x C    29.4257  -14.3355
            16  N1y N    31.7157  -18.3187
            17  C2x C    28.2608  -20.2791
            18  O2a O    25.9425  -20.2734
            19  C8x C    28.2836  -13.6764
            20  O2a O    25.9879  -13.6764
            21  C1a C    32.9943  -17.9721
            22  C1a C    24.7720  -19.5859
            23  C1a C    24.8344  -14.3355
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23    6  10 1
            24    8  14 1
            25   11  17 2
            26   12  16 1
            27   15  19 1
///
ENTRY       C06174                      Compound
NAME        Codeine;
            (5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-
            methylmorphinan-6-ol
FORMULA     C18H21NO3
MASS        299.1521
REMARK
COMMENT     Source: Papaver somniferum [TAX:3469]
REACTION    R03697 R05124 R08261 R08264
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko00982  Drug metabolism - cytochrome P450
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.1.247       1.14.14.1       2.4.1.17
DBLINKS     CAS: 76-57-3
            PubChem: 8425
            ChEBI: 16714
            KNApSAcK: C00001837
            3DMET: B01981
            NIKKAJI: J4.178E
ATOM        22
            1   C1z C    26.2749  -14.7048
            2   C8y C    26.2458  -13.3977
            3   C1y C    27.3733  -15.3667
            4   C1y C    25.1072  -15.3498
            5   C1x C    27.3733  -14.0373
            6   C8y C    25.1072  -12.7471
            7   C8y C    27.3789  -12.7471
            8   C1y C    28.5120  -14.7160
            9   C2x C    27.3676  -16.6736
            10  O2x O    23.8057  -13.9588
            11  C1y C    25.1014  -16.6569
            12  C1x C    29.6861  -14.0831
            13  C8y C    25.1072  -11.4290
            14  C1x C    28.5176  -13.4034
            15  C8x C    27.3789  -11.4290
            16  N1y N    29.6509  -15.3780
            17  C2x C    26.2289  -17.3188
            18  O1a O    23.9572  -17.3131
            19  C8x C    26.2514  -10.7725
            20  O2a O    23.9684  -10.7725
            21  C1a C    22.8297  -11.4290
            22  C1a C    31.0509  -15.3780
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20   20  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1
            26   16  22 1
///
ENTRY       C06175                      Compound
NAME        Oripavine
FORMULA     C18H19NO3
MASS        297.1365
REMARK
REACTION    R03698 R05127
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8426
            KNApSAcK: C00028775
            3DMET: B01982
            NIKKAJI: J12.064B
ATOM        22
            1   C1z C    26.5815  -21.9989
            2   C8y C    26.5757  -20.6822
            3   C2y C    27.7111  -22.6661
            4   C1y C    25.4345  -22.6486
            5   C1x C    27.7052  -21.3317
            6   C8y C    25.4285  -20.0208
            7   C8y C    27.7111  -20.0208
            8   C1y C    28.8581  -22.0106
            9   C2x C    27.7052  -23.9830
            10  O2x O    24.1118  -21.2440
            11  C2y C    25.4228  -23.9653
            12  C1x C    29.9993  -21.3434
            13  C8y C    25.4285  -18.6981
            14  C1x C    28.8641  -20.6880
            15  C8x C    27.7111  -18.6981
            16  N1y N    30.0110  -22.6778
            17  C2x C    26.5580  -24.6325
            18  O2a O    24.2756  -24.6267
            19  C8x C    26.5815  -18.0367
            20  O1a O    24.2873  -18.0367
            21  C1a C    31.2870  -22.3266
            22  C1a C    23.1227  -23.9712
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21   18  22 1
            22    6  10 1
            23    8  14 1
            24   11  17 2
            25   12  16 1
            26   15  19 1
///
ENTRY       C06176                      Compound
NAME        Senecionine
FORMULA     C18H25NO5
MASS        335.1733
REMARK
REACTION    R06726 R07373
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.101
DBLINKS     CAS: 130-01-8
            PubChem: 8427
            ChEBI: 9107
            KNApSAcK: C00002116
            3DMET: B01983
            NIKKAJI: J2.941F
ATOM        24
            1   C1y C    12.4004   -8.7380
            2   C1y C    11.7049   -8.3289
            3   N1y N    12.4108   -9.3681
            4   C2y C    13.1105   -8.3400
            5   C1x C    11.0439   -9.0424
            6   O7x O    11.7049   -7.5216
            7   C1x C    11.6559   -9.7490
            8   C1x C    13.1560   -9.7490
            9   C2x C    13.7225   -9.0424
            10  C1x C    13.1105   -7.5250
            11  C7x C    10.9983   -7.1158
            12  O7x O    13.8206   -7.1227
            13  C2y C    10.9983   -6.3009
            14  O6a O    10.2917   -7.5250
            15  C7x C    13.8240   -6.3043
            16  C1x C    11.7049   -5.8917
            17  C2b C    10.2917   -5.8917
            18  C1z C    13.1174   -5.8951
            19  O6a O    14.5230   -5.8917
            20  C1y C    12.4108   -6.3009
            21  C1a C     9.5858   -6.3009
            22  C1a C    12.7047   -5.1850
            23  O1a O    13.3272   -5.1051
            24  C1a C    12.4073   -7.1158
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    6  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1 #Down
            22   18  23 1 #Up
            23   20  24 1 #Down
            24    5   7 1
            25    8   9 1
            26   18  20 1
///
ENTRY       C06177                      Compound
NAME        Retronecine
FORMULA     C8H13NO2
MASS        155.0946
REMARK
COMMENT     pyrrolizidine alkaloid
REACTION    R06725 R06726
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 480-85-3
            PubChem: 8428
            KNApSAcK: C00002108
            3DMET: B01984
            NIKKAJI: J12.338B
ATOM        11
            1   C1y C    28.2570  -16.8755
            2   N1y N    28.2507  -18.2741
            3   C2y C    29.5848  -16.4501
            4   C1y C    26.9229  -16.4438
            5   C1x C    29.5719  -18.7124
            6   C1x C    26.9229  -18.7124
            7   C2x C    30.4033  -17.5910
            8   C1b C    30.2743  -15.2321
            9   C1x C    26.0981  -17.5781
            10  O1a O    26.2076  -15.2257
            11  O1a O    31.6729  -15.2321
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    8  11 1
            11    5   7 1
            12    6   9 1
///
ENTRY       C06178                      Compound
NAME        1-Methylpyrrolinium
FORMULA     C5H10N
MASS        84.0813
REACTION    R02861 R04027 R05335 R06727 R06732 R08427 R08428 R08429
            R08431
PATHWAY     ko00760  Nicotinate and nicotinamide metabolism
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.4.3.21
DBLINKS     PubChem: 8429
            ChEBI: 27435
            3DMET: B00914
            NIKKAJI: J493.544F
ATOM        6
            1   N2y N    24.2900  -19.4548 #+
            2   C1x C    25.3733  -18.8300
            3   C2x C    23.2124  -18.8300
            4   C1a C    24.2785  -20.6985
            5   C1x C    25.3733  -17.5805
            6   C1x C    23.2124  -17.5805
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   6 1
///
ENTRY       C06179                      Compound
NAME        Hygrine;
            (+)-Hygrine
FORMULA     C8H15NO
MASS        141.1154
REMARK
REACTION    R06732 R06733
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 496-49-1
            PubChem: 8430
            ChEBI: 46750
            KNApSAcK: C00002046
            3DMET: B01985
            NIKKAJI: J6.093C
ATOM        10
            1   C1x C    24.1442  -14.8618
            2   N1y N    25.2906  -15.6701
            3   C1x C    24.5714  -13.5276
            4   C1y C    26.4233  -14.8346
            5   C1a C    25.3074  -17.0747
            6   C1x C    25.9703  -13.5109
            7   C1b C    27.6357  -15.5346
            8   C5a C    28.8564  -14.8297
            9   C1a C    30.0609  -15.5251
            10  O5a O    28.8563  -13.4401
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     4   6 1
            7     4   7 1 #Down
            8     7   8 1
            9     8   9 1
            10    8  10 2
///
ENTRY       C06180                      Compound
NAME        Anabasine
FORMULA     C10H14N2
MASS        162.1157
REMARK
REACTION    R05128 R06743
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 13078-04-1
            PubChem: 8431
            ChEBI: 28986
            3DMET: B05172
            NIKKAJI: J540.732J
ATOM        12
            1   C8y C    25.0080  -16.1697
            2   C1y C    26.2261  -15.4703
            3   C8x C    23.8075  -15.4703
            4   C8x C    25.0080  -17.5684
            5   C1x C    26.2261  -14.0716
            6   N1x N    27.4384  -16.1697
            7   C8x C    22.5894  -16.1697
            8   N5x N    23.8075  -18.2736
            9   C1x C    27.4384  -13.3664
            10  C1x C    28.6506  -15.4762
            11  C8x C    22.5894  -17.5684
            12  C1x C    28.6506  -14.0716
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    8  11 1
            13   10  12 1
///
ENTRY       C06181                      Compound
NAME        Piperideine;
            1-Piperideine
FORMULA     C5H9N
MASS        83.0735
REMARK
REACTION    R03666 R05128 R05129 R05130 R06741 R08422 R08423 R09052
PATHWAY     ko00310  Lysine degradation
            ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8432
            ChEBI: 47858
            3DMET: B00915
            NIKKAJI: J102.014E
ATOM        6
            1   C1x C     0.0000    0.7517
            2   C1x C    -0.6483    0.3759
            3   C1x C     0.6483    0.3759
            4   C1x C    -0.6483   -0.3759
            5   C2x C     0.6483   -0.3759
            6   N2x N     0.0000   -0.7517
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 2
///
ENTRY       C06182                      Compound
NAME        Pelletierine
FORMULA     C8H15NO
MASS        141.1154
REMARK
REACTION    R05129 R05130 R05131
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8433
            KNApSAcK: C00002062
            3DMET: B05173
            NIKKAJI: J113.934G
ATOM        10
            1   C1y C     0.6483    0.3241
            2   C1x C     0.6483    1.0759
            3   N1x N     0.0000   -0.0483
            4   C1b C     0.6517   -0.6793
            5   C1x C     0.0000    1.4517
            6   C1x C    -0.6483    0.3241
            7   C5a C     0.0000   -1.0483
            8   C1x C    -0.6483    1.0759
            9   C1a C    -0.6483   -0.6759
            10  O5a O    -0.0034   -1.8000
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    6   8 1
///
ENTRY       C06183                      Compound
NAME        Anapheline;
            L-(+)-Anaferine
FORMULA     C13H24N2O
MASS        224.1889
REMARK
REACTION    R05130
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 19519-53-0
            PubChem: 8434
            KNApSAcK: C00002016
            3DMET: B01986
            NIKKAJI: J82.871H
ATOM        16
            1   C1y C    -1.2931   -0.2862
            2   C1b C    -0.6448   -0.6552
            3   C1x C    -1.2931    0.4655
            4   N1x N    -1.9414   -0.6621
            5   C5a C     0.0000   -0.2828
            6   C1x C    -1.9414    0.8379
            7   C1x C    -2.5931   -0.2862
            8   C1b C     0.6517   -0.6517
            9   O5a O    -0.0034    0.4690
            10  C1x C    -2.5931    0.4655
            11  C1y C     1.2966   -0.2759
            12  C1x C     1.2931    0.4690
            13  N1x N     1.9448   -0.6483
            14  C1x C     1.9414    0.8448
            15  C1x C     2.5897   -0.2724
            16  C1x C     2.5862    0.4724
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16    7  10 1
            17   15  16 1
///
ENTRY       C06184                      Compound
NAME        N-Methylpelletierine
FORMULA     C9H17NO
MASS        155.131
REMARK
REACTION    R05131 R08425
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8435
            3DMET: B05174
            NIKKAJI: J259.505B
ATOM        11
            1   C1y C     0.6517    0.2621
            2   N1y N     0.0000   -0.1138
            3   C1x C     0.6517    1.0103
            4   C1b C     0.6517   -0.7414
            5   C1x C    -0.6483    0.2621
            6   C1a C    -0.0069    0.6379
            7   C1x C     0.0000    1.3862
            8   C5a C     0.0000   -1.1138
            9   C1x C    -0.6483    1.0103
            10  C1a C    -0.6483   -0.7379
            11  O5a O    -0.0034   -1.8621
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 2
            11    7   9 1
///
ENTRY       C06185                      Compound
NAME        Slaframine
FORMULA     C10H18N2O2
MASS        198.1368
REMARK
REACTION    R06742 R08417
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 20084-93-9
            PubChem: 8436
            3DMET: B05175
            NIKKAJI: J15.531D
ATOM        14
            1   N1y N    32.3097  -27.3231
            2   C1y C    32.3226  -25.9240
            3   C1x C    31.1041  -28.0323
            4   C1x C    33.6378  -27.7616
            5   C1y C    33.6507  -25.5050
            6   C1x C    31.1041  -25.2277
            7   C1y C    29.8919  -27.3297
            8   C1x C    34.4697  -26.6397
            9   O7a O    34.0054  -24.1445
            10  C1x C    29.8919  -25.9240
            11  N1a N    28.6798  -28.0194
            12  C7a C    35.2111  -23.4353
            13  C1a C    36.4232  -24.1316
            14  O6a O    35.2047  -22.0298
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1 #Up
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12   12  13 1
            13   12  14 2
            14    5   8 1
            15    7  10 1
///
ENTRY       C06186                      Compound
NAME        Arbutin;
            Ursin;
            Uvasol;
            Hydroquinone-O-beta-D-glucopyranoside
FORMULA     C12H16O7
MASS        272.0896
REACTION    R05132 R05769
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.4.1.218       2.7.1.69
DBLINKS     CAS: 497-76-7
            PubChem: 8437
            ChEBI: 18305
            KNApSAcK: C00002638
            3DMET: B01987
            NIKKAJI: J6.104B
ATOM        19
            1   C1y C    25.0425  -14.4491
            2   O2x O    23.8349  -13.7433
            3   C1y C    25.0425  -15.8550
            4   O2a O    26.2558  -13.7491
            5   C1y C    22.6156  -14.4491
            6   C1y C    23.8349  -16.5492
            7   O1a O    26.2558  -16.5492
            8   C8y C    27.4634  -14.4433
            9   C1y C    22.6156  -15.8550
            10  C1b C    21.3964  -13.7433
            11  O1a O    23.8349  -17.9551
            12  C8x C    27.4634  -15.8375
            13  C8x C    28.6769  -13.7433
            14  O1a O    21.3964  -16.5550
            15  O1a O    20.1831  -14.4491
            16  C8x C    28.6769  -16.5317
            17  C8x C    29.8845  -14.4433
            18  C8y C    29.8845  -15.8375
            19  O1a O    31.0920  -16.5317
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 2
            17   16  18 2
            18   18  19 1
            19    6   9 1
            20   17  18 1
///
ENTRY       C06187                      Compound
NAME        Arbutin 6-phosphate;
            Arbutin-6P
FORMULA     C12H17O10P
MASS        352.0559
REACTION    R05132 R05133
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.7.1.69        3.2.1.86
DBLINKS     PubChem: 8438
            ChEBI: 2807
            3DMET: B01988
            NIKKAJI: J2.761.841C
ATOM        23
            1   P1b P    20.1482  -14.8191
            2   O2b O    21.5530  -14.8257
            3   O1c O    20.1417  -13.4207
            4   O1c O    18.7498  -14.8191
            5   O1c O    20.1417  -16.2239
            6   C1b C    22.7579  -14.0974
            7   C1y C    23.9889  -14.7675
            8   C1y C    24.0145  -16.1659
            9   O2x O    25.1938  -14.0395
            10  C1y C    25.2454  -16.8426
            11  O1a O    22.8160  -16.8876
            12  C1y C    26.4183  -14.7225
            13  C1y C    26.3739  -16.1209
            14  O1a O    25.2583  -18.2410
            15  O2a O    27.6038  -14.0071
            16  O1a O    27.6619  -16.8168
            17  C8y C    28.8218  -14.6904
            18  C8x C    28.8411  -16.0886
            19  C8x C    30.0268  -13.9750
            20  C8x C    30.0590  -16.7718
            21  C8x C    31.2447  -14.6580
            22  C8y C    31.1941  -16.0564
            23  O1a O    32.4820  -16.7460
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Up
            15   13  16 1 #Down
            16   15  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22   22  23 1
            23   12  13 1
            24   21  22 1
///
ENTRY       C06188                      Compound
NAME        Salicin 6-phosphate;
            Salicin-6P
FORMULA     C13H19O10P
MASS        366.0716
REACTION    R04394 R05134
PATHWAY     ko00010  Glycolysis / Gluconeogenesis
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.7.1.69        3.2.1.86
DBLINKS     PubChem: 8439
            ChEBI: 9003
            3DMET: B01989
            NIKKAJI: J2.761.856A
ATOM        24
            1   C1y C     0.3241    0.2172
            2   O2x O    -0.3241    0.5897
            3   O2a O     0.9690    0.5966
            4   C1y C     0.3241   -0.5345
            5   C1y C    -0.9724    0.2172
            6   C8y C     1.6138    0.2207
            7   C1y C    -0.3241   -0.9103
            8   O1a O     0.9690   -0.9103
            9   C1y C    -0.9724   -0.5345
            10  C1b C    -1.6241    0.5897
            11  C8y C     2.2621    0.5931
            12  C8x C     1.6103   -0.5276
            13  O1a O    -0.3310   -1.6586
            14  O1a O    -1.6241   -0.9034
            15  O2b O    -2.2724    0.2207
            16  C8x C     2.9069    0.2172
            17  C1b C     2.2552    1.3448
            18  C8x C     2.2586   -0.9000
            19  P1b P    -3.0241    0.2207
            20  C8x C     2.9069   -0.5310
            21  O1a O     2.9000    1.7241
            22  O1c O    -3.0276    0.9690
            23  O1c O    -3.7724    0.2207
            24  O1c O    -3.0276   -0.5310
BOND        25
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   19  24 2
            24    7   9 1
            25   18  20 2
///
ENTRY       C06189                      Compound
NAME        Cyclic 2,3-bisphospho-D-glycerate;
            Cyclic 2,3-diphospho-D-glycerate;
            Cyclic glycerate-2,3P2;
            cDPG
FORMULA     C3H6O9P2
MASS        247.9487
REACTION    R03298
ENZYME      4.6.1.-
DBLINKS     PubChem: 8440
            3DMET: B05176
            NIKKAJI: J305.409H
ATOM        14
            1   C1y C     0.2034    0.7241
            2   O2x O     0.5931    0.0379
            3   C1x C    -0.5931    0.7276
            4   C6a C     0.6103    1.4414
            5   P1b P     0.5897   -0.7621
            6   O2x O    -0.9897    0.0414
            7   O6a O     1.4345    1.4414
            8   O6a O     0.1931    2.1586
            9   O2x O    -0.2241   -1.3069
            10  O1c O     1.3586   -0.5483
            11  O1c O     1.1517   -1.3241
            12  P1b P    -0.9931   -0.7586
            13  O1c O    -1.7690   -0.5448
            14  O1c O    -1.5621   -1.3207
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12   12  13 1
            13   12  14 2
            14    9  12 1
///
ENTRY       C06192                      Compound
NAME        ADP-mannose;
            APD-D-mannose
FORMULA     C16H25N5O15P2
MASS        589.0822
REACTION    R02677
PATHWAY     ko00051  Fructose and mannose metabolism
ENZYME      3.6.1.21
DBLINKS     PubChem: 8442
            ChEBI: 28845
            3DMET: B01990
            NIKKAJI: J811.607E
ATOM        38
            1   N4y N     3.6828    1.1276
            2   C8y C     2.9724    1.3621
            3   C1y C     3.2345   -0.2138
            4   C8x C     4.1241    1.7310
            5   C8y C     2.9759    2.1103
            6   N5x N     2.3276    0.9862
            7   O2x O     2.6690    0.2103
            8   C1y C     3.0069   -0.8793
            9   N5x N     3.6897    2.3379
            10  C8y C     2.3276    2.4862
            11  C8x C     1.6793    1.3621
            12  C1y C     2.0966   -0.1966
            13  C1y C     2.3034   -0.8690
            14  O1a O     3.3517   -1.4862
            15  N5x N     1.6793    2.1103
            16  N1a N     2.3207    3.2345
            17  C1b C     1.4517    0.1828
            18  O1a O     1.9483   -1.4724
            19  O2b O     0.8069   -0.1966
            20  P1b P     0.0586   -0.1966
            21  O2c O    -0.6931   -0.1966
            22  O1c O     0.0517    0.5517
            23  O1c O     0.0517   -0.9483
            24  P1b P    -1.4414   -0.1966
            25  O2b O    -2.1931   -0.1966
            26  O1c O    -1.4483    0.5517
            27  O1c O    -1.4483   -0.9483
            28  C1y C    -2.8345   -0.5759
            29  O2x O    -3.4862   -0.2034
            30  C1y C    -2.8345   -1.3276
            31  C1y C    -4.1345   -0.5759
            32  C1y C    -3.4862   -1.7035
            33  O1a O    -2.1931   -1.7035
            34  C1y C    -4.1345   -1.3276
            35  C1b C    -4.7828   -0.2034
            36  O1a O    -3.4931   -2.4517
            37  O1a O    -4.7828   -1.6965
            38  O1a O    -5.4345   -0.5724
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   28  25 1 #Down
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 1 #Up
            35   32  36 1 #Up
            36   34  37 1 #Down
            37   35  38 1
            38    5   9 1
            39   11  15 2
            40   12  13 1
            41   32  34 1
///
ENTRY       C06193                      Compound
NAME        Guanosine 3'-phosphate;
            3'-GMP;
            3'-Guanylic acid;
            Guo-3'-P;
            Gp
FORMULA     C10H14N5O8P
MASS        363.058
REACTION    R02148 R05135
PATHWAY     ko00230  Purine metabolism
ENZYME      3.1.3.6         3.1.4.16
DBLINKS     PubChem: 8443
            ChEBI: 28072
            PDB-CCD: 3GP
            3DMET: B01991
            NIKKAJI: J10.077C
ATOM        24
            1   N4y N     1.3207    0.8793
            2   C1y C     0.8448   -0.3828
            3   C8y C     0.6621    1.1069
            4   C8x C     1.7759    1.5379
            5   C1y C     0.6138   -1.0966
            6   O2x O     0.2379    0.0586
            7   C8y C     0.6655    1.9345
            8   N5x N     0.0103    0.7241
            9   N5x N     1.3138    2.1690
            10  C1y C    -0.1379   -1.0966
            11  O1a O     0.9793   -1.7414
            12  C1y C    -0.3690   -0.3828
            13  C8y C     0.0276    2.3103
            14  C8y C    -0.6690    1.1103
            15  O2b O    -0.5207   -1.7414
            16  C1b C    -1.0207   -0.0034
            17  N4x N    -0.6724    1.9138
            18  O5x O     0.0276    3.0552
            19  N1a N    -1.3069    0.7345
            20  P1b P    -0.5241   -2.4931
            21  O1a O    -1.6724   -0.3759
            22  O1c O    -1.2759   -2.4862
            23  O1c O     0.2241   -2.4931
            24  O1c O    -0.5310   -3.2414
BOND        26
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24    7   9 1
            25   10  12 1
            26   14  17 1
///
ENTRY       C06194                      Compound
NAME        2',3'-Cyclic GMP
FORMULA     C10H12N5O7P
MASS        345.0474
REMARK
REACTION    R05135
PATHWAY     ko00230  Purine metabolism
ENZYME      3.1.4.16
DBLINKS     PubChem: 8444
            3DMET: B01992
            NIKKAJI: J205.906A
ATOM        23
            1   C1y C    24.9429  -14.5420
            2   C1y C    24.5169  -15.8027
            3   N4y N    26.2269  -14.1277
            4   O2x O    23.8049  -13.6958
            5   C1y C    23.1339  -15.7910
            6   O2x O    24.9371  -17.1156
            7   C8y C    27.2948  -14.8630
            8   C8x C    26.7054  -12.7330
            9   C1y C    22.7077  -14.4838
            10  O2x O    22.7020  -17.1040
            11  P1b P    23.8166  -17.9211
            12  C8y C    28.5262  -13.9584
            13  N5x N    27.4291  -16.2811
            14  N5x N    28.1527  -12.7446
            15  C1b C    21.3772  -14.0519
            16  O1c O    24.7970  -18.9074
            17  O1c O    22.8128  -18.9074
            18  C8y C    29.7751  -14.5129
            19  C8y C    28.7480  -16.8706
            20  O1a O    20.3385  -14.9856
            21  N4x N    29.9386  -15.9953
            22  O5x O    30.8780  -13.6900
            23  N1a N    28.9114  -18.3413
BOND        26
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1 #Up
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 2
            19   15  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23    5   9 1
            24   10  11 1
            25   12  14 1
            26   19  21 1
///
ENTRY       C06195                      Compound
NAME        Imidazolone;
            4-Imidazolone;
            Imidazol-4-one
FORMULA     C3H4N2O
MASS        84.0324
REACTION    R04026 R04731
PATHWAY     ko00230  Purine metabolism
ENZYME      3.5.2.-         3.5.4.8
DBLINKS     PubChem: 8445
            ChEBI: 28470
            3DMET: B00917
            NIKKAJI: J776.713G
ATOM        6
            1   C5x C    21.6619  -16.7098
            2   C1x C    21.6619  -15.3073
            3   N2x N    22.9938  -17.1410
            4   O5x O    20.4460  -17.3983
            5   N1x N    22.9938  -14.8763
            6   C2x C    23.8173  -16.0087
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     5   6 1
///
ENTRY       C06196                      Compound
NAME        2'-Deoxyinosine 5'-phosphate;
            dIMP
FORMULA     C10H13N4O7P
MASS        332.0522
REACTION    R03531
PATHWAY     ko00230  Purine metabolism
ENZYME      3.6.1.19
DBLINKS     PubChem: 8446
            ChEBI: 28806
            PDB-CCD: DI
            NIKKAJI: J205.494I
ATOM        22
            1   N4y N    40.2207  -23.7771
            2   C8y C    38.9149  -23.3627
            3   C1y C    39.4172  -25.8173
            4   C8x C    41.0179  -22.6723
            5   C8y C    38.9149  -21.9943
            6   N5x N    37.7347  -24.0407
            7   O2x O    38.3123  -25.0137
            8   C1x C    38.9903  -27.1167
            9   N5x N    40.2143  -21.5736
            10  C8y C    37.7347  -21.3100
            11  C8x C    36.5484  -23.3564
            12  C1y C    37.2075  -25.8173
            13  C1y C    37.6280  -27.1167
            14  N4x N    36.5484  -21.9943
            15  O5x O    37.7159  -19.9478
            16  C1b C    36.0212  -25.1268
            17  O1a O    37.2639  -28.4287
            18  O2b O    34.8346  -25.8047
            19  P1b P    33.4726  -25.8047
            20  O1c O    33.4662  -24.4361
            21  O1c O    32.1039  -25.8047
            22  O1c O    33.4662  -27.1670
BOND        24
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    5   9 1
            23   11  14 1
            24   12  13 1
///
ENTRY       C06197                      Compound
NAME        P1,P3-Bis(5'-adenosyl) triphosphate;
            ApppA
FORMULA     C20H27N10O16P3
MASS        756.0819
REACTION    R00187
PATHWAY     ko00230  Purine metabolism
ENZYME      3.6.1.29
DBLINKS     PubChem: 8447
            ChEBI: 27775
            PDB-CCD: BA3
            3DMET: B01993
            NIKKAJI: J398.258K
ATOM        49
            1   N4y N    -4.2000    0.3379
            2   C8y C    -4.6414    0.0310
            3   C1y C    -3.6621    0.1621
            4   C8x C    -4.4000    0.9172
            5   C8y C    -5.1552    0.4069
            6   N5x N    -4.6966   -0.5621
            7   O2x O    -3.1897    0.5172
            8   C1y C    -3.4828   -0.3586
            9   N5x N    -5.0000    0.9138
            10  C8y C    -5.6793    0.1759
            11  C8x C    -5.2483   -0.8069
            12  C1y C    -2.7276    0.1897
            13  C1y C    -2.9069   -0.3586
            14  O1a O    -3.8207   -0.8310
            15  N5x N    -5.7448   -0.4414
            16  N1a N    -6.1345    0.5207
            17  C1b C    -2.1793    0.3655
            18  O1a O    -2.7207   -0.9069
            19  O2b O    -1.7448   -0.0241
            20  P1b P    -1.1621   -0.0276
            21  O2c O    -0.5828   -0.0310
            22  O1c O    -1.1655   -0.6103
            23  O1c O    -1.1655    0.5552
            24  P1b P     0.0000   -0.0310
            25  O2c O     0.5828   -0.0345
            26  O1c O    -0.0034   -0.6138
            27  O1c O    -0.0034    0.5517
            28  P1b P     1.1655   -0.0345
            29  O2b O     1.7483   -0.0345
            30  O1c O     1.1621   -0.6138
            31  O1c O     1.1621    0.5483
            32  C1b C     2.1793    0.3586
            33  C1y C     2.7276    0.1793
            34  O2x O     3.1897    0.5103
            35  C1y C     2.9069   -0.3655
            36  C1y C     3.6655    0.1552
            37  C1y C     3.4828   -0.3655
            38  O1a O     2.7207   -0.9172
            39  N4y N     4.2000    0.3276
            40  O1a O     3.8207   -0.8414
            41  C8y C     4.6414    0.0207
            42  C8x C     4.4000    0.9103
            43  C8y C     5.1552    0.3966
            44  N5x N     4.6966   -0.5690
            45  N5x N     5.0034    0.9069
            46  C8y C     5.6759    0.1690
            47  C8x C     5.2483   -0.8172
            48  N5x N     5.7448   -0.4483
            49  N1a N     6.1414    0.5103
BOND        54
            1     1   2 1
            2     3   1 1 #Down
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   13  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1 #Up
            39   37  40 1 #Down
            40   39  41 1
            41   39  42 1
            42   41  43 2
            43   41  44 1
            44   42  45 2
            45   43  46 1
            46   44  47 2
            47   46  48 2
            48   46  49 1
            49    5   9 1
            50   11  15 1
            51   12  13 1
            52   36  37 1
            53   43  45 1
            54   47  48 1
///
ENTRY       C06198                      Compound
NAME        P1,P4-Bis(5'-uridyl) tetraphosphate;
            UppppU
FORMULA     C18H26N4O23P4
MASS        789.9938
REACTION    R00969
PATHWAY     ko00240  Pyrimidine metabolism
ENZYME      3.6.1.17
DBLINKS     PubChem: 8448
            ChEBI: 27791
            3DMET: B01994
            NIKKAJI: J1.474.025B
ATOM        49
            1   C1y C    -4.0207    0.1103
            2   N4y N    -4.5483    0.2828
            3   O2x O    -3.5862    0.4276
            4   C1y C    -3.8552   -0.4345
            5   C8y C    -4.9655   -0.0862
            6   C8x C    -4.6655    0.8276
            7   C1y C    -3.1345    0.0966
            8   C1y C    -3.3000   -0.4345
            9   O1a O    -4.1828   -0.8793
            10  N4x N    -5.4966    0.0897
            11  O5x O    -4.8552   -0.6276
            12  C8x C    -5.1897    1.0035
            13  C1b C    -2.6069    0.2690
            14  O1a O    -2.9724   -0.8793
            15  C8y C    -5.6103    0.6345
            16  O2b O    -2.2138   -0.1172
            17  O5x O    -6.1379    0.8034
            18  P1b P    -1.6586   -0.1207
            19  O2c O    -1.1069   -0.1241
            20  O1c O    -1.6621   -0.6759
            21  O1c O    -1.6621    0.4310
            22  P1b P    -0.5517   -0.1276
            23  O2c O     0.0000   -0.1310
            24  O1c O    -0.5552   -0.6793
            25  O1c O    -0.5552    0.4276
            26  P1b P     0.5552   -0.1310
            27  O2c O     1.1069   -0.1345
            28  O1c O     0.5517   -0.6828
            29  O1c O     0.5517    0.4241
            30  P1b P     1.6621   -0.1345
            31  O2b O     2.2138   -0.1345
            32  O1c O     1.6586   -0.6862
            33  O1c O     1.6586    0.4207
            34  C1b C     2.6069    0.2517
            35  C1y C     3.1345    0.0828
            36  O2x O     3.5862    0.4138
            37  C1y C     3.3000   -0.4483
            38  C1y C     4.0207    0.0966
            39  C1y C     3.8552   -0.4483
            40  O1a O     2.9724   -0.8931
            41  N4y N     4.5517    0.2690
            42  O1a O     4.1828   -0.8931
            43  C8y C     4.9690   -0.1000
            44  C8x C     4.6655    0.8138
            45  N4x N     5.4966    0.0759
            46  O5x O     4.8586   -0.6414
            47  C8x C     5.1897    0.9897
            48  C8y C     5.6103    0.6207
            49  O5x O     6.1379    0.7897
BOND        52
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 2
            33   31  34 1
            34   35  34 1 #Up
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Down
            40   38  41 1 #Up
            41   39  42 1 #Down
            42   41  43 1
            43   41  44 1
            44   43  45 1
            45   43  46 2
            46   44  47 2
            47   45  48 1
            48   48  49 2
            49    7   8 1
            50   12  15 1
            51   38  39 1
            52   47  48 1
///
ENTRY       C06199                      Compound
NAME        Hordenine;
            4-[2-(Dimethylamino)ethyl]phenol
FORMULA     C10H15NO
MASS        165.1154
REMARK
REACTION    R03943
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      2.1.1.-
DBLINKS     CAS: 539-15-1
            PubChem: 8449
            ChEBI: 5764
            KNApSAcK: C00001417
            3DMET: B00918
            NIKKAJI: J6.381I
ATOM        12
            1   C8x C    12.8800  -25.0600
            2   C8y C    12.8800  -26.4600
            3   C8x C    14.0924  -27.1600
            4   C8x C    15.3049  -26.4600
            5   C8y C    15.3049  -25.0600
            6   C8x C    14.0924  -24.3600
            7   O1a O    11.6676  -27.1600
            8   C1b C    16.5360  -24.3490
            9   C1b C    17.7412  -25.0447
            10  N1c N    18.9235  -24.3619
            11  C1a C    20.1175  -25.0512
            12  C1a C    18.9235  -22.9602
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
///
ENTRY       C06201                      Compound
NAME        2,4-Dihydroxyhept-2-enedioate;
            2,4-Dihydroxyhept-2-1,7-dioate;
            2,4-Dihydroxyhept-2-enedioic acid
FORMULA     C7H10O6
MASS        190.0477
REMARK
REACTION    R01647 R04132 R06897
PATHWAY     ko00350  Tyrosine metabolism
ENZYME      4.1.2.-         4.2.1.-
DBLINKS     PubChem: 8451
            ChEBI: 915
            LIPIDMAPS: LMFA01170062
            3DMET: B05177
            NIKKAJI: J2.371.913D
ATOM        13
            1   C2b C    25.7353  -23.5503
            2   C1c C    24.5294  -22.8476
            3   C2c C    26.9410  -22.8476
            4   C1b C    23.3173  -23.5503
            5   O1a O    24.5167  -21.4420
            6   C6a C    28.1532  -23.5503
            7   O1a O    26.9346  -21.4420
            8   C1b C    22.1114  -22.8476
            9   O6a O    29.3589  -22.8411
            10  O6a O    28.1403  -24.9496
            11  C6a C    20.9057  -23.5503
            12  O6a O    19.6871  -22.8476
            13  O6a O    20.8994  -24.9496
BOND        12
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C06202                      Compound
NAME        Salicylaldehyde;
            o-Hydroxybenzaldehyde
FORMULA     C7H6O2
MASS        122.0368
REACTION    R02941 R05136
PATHWAY     ko00626  Naphthalene and anthracene degradation
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
ENZYME      1.2.1.65        1.2.1.-         4.2.1.-
DBLINKS     CAS: 90-02-8
            PubChem: 8452
            ChEBI: 16008
            PDB-CCD: NK
            3DMET: B00919
            NIKKAJI: J10.607K
ATOM        9
            1   C8y C    -0.2138    0.2897
            2   C8y C     0.4345   -0.0828
            3   C8x C    -0.8621   -0.0828
            4   C4a C    -0.2207    1.0414
            5   C8x C     0.4345   -0.8345
            6   O1a O     1.0793    0.2966
            7   C8x C    -0.8621   -0.8345
            8   O4a O     0.4241    1.4207
            9   C8x C    -0.2138   -1.2103
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     7   9 1
///
ENTRY       C06203                      Compound
NAME        trans-O-Hydroxybenzylidenepyruvate
FORMULA     C10H8O4
MASS        192.0423
REACTION    R05136 R05137
PATHWAY     ko00626  Naphthalene and anthracene degradation
            ko01100  Metabolic pathways
ENZYME      4.2.1.-         5.3.99.-
DBLINKS     PubChem: 8453
            3DMET: B00920
            NIKKAJI: J1.321.886B
ATOM        14
            1   C8y C    -0.4207   -0.4828
            2   C8y C     0.1000   -0.7862
            3   C2b C    -0.4138    0.1172
            4   C8x C    -0.9483   -0.7793
            5   C8x C     0.0966   -1.3931
            6   O1a O     0.6310   -0.5000
            7   C2b C     0.1172    0.4103
            8   C8x C    -0.9517   -1.3862
            9   C8x C    -0.4310   -1.6931
            10  C5a C     0.1241    1.0103
            11  C6a C     0.6517    1.2966
            12  O5a O    -0.3931    1.3103
            13  O6a O     0.6621    1.9000
            14  O6a O     1.1724    0.9793
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 2
            14    8   9 2
///
ENTRY       C06204                      Compound
NAME        2-Hydroxychromene-2-carboxylate
FORMULA     C10H8O4
MASS        192.0423
REACTION    R04117 R05137
PATHWAY     ko00626  Naphthalene and anthracene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.-       5.3.99.-
DBLINKS     PubChem: 8454
            NIKKAJI: J2.372.221F
ATOM        14
            1   C1z C     0.4138    0.3862
            2   O2x O     0.4138   -0.2138
            3   C2x C    -0.1069    0.6862
            4   C6a C     0.7138    0.8966
            5   O1a O     1.0379    0.2517
            6   C8y C    -0.1034   -0.5138
            7   C2x C    -0.6276    0.3828
            8   O6a O     0.5862    1.4276
            9   O6a O     1.3207    1.0724
            10  C8y C    -0.6241   -0.2172
            11  C8x C    -0.1069   -1.1138
            12  C8x C    -1.1448   -0.5138
            13  C8x C    -0.6241   -1.4138
            14  C8x C    -1.1448   -1.1138
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14    7  10 1
            15   13  14 2
///
ENTRY       C06205                      Compound
NAME        1,2-Dihydronaphthalene-1,2-diol
FORMULA     C10H10O2
MASS        162.0681
REACTION    R07013 R07014 R07015 R07016
PATHWAY     ko00980  Metabolism of xenobiotics by cytochrome P450
ENZYME      1.3.1.20        1.14.14.1       3.3.2.9
DBLINKS     PubChem: 8455
            ChEBI: 28516
            NIKKAJI: J81.355I
ATOM        12
            1   C8y C    28.2220  -16.9345
            2   C8y C    28.2162  -18.3332
            3   C1y C    29.4401  -16.2409
            4   C8x C    27.0155  -16.2351
            5   C2x C    29.4285  -19.0443
            6   C8x C    27.0155  -19.0385
            7   C1y C    30.6525  -16.9462
            8   O1a O    29.4460  -14.8421
            9   C8x C    25.8033  -16.9345
            10  C2x C    30.6466  -18.3449
            11  C8x C    25.8033  -18.3332
            12  O1a O    31.8705  -16.2525
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  10 1
            13    9  11 2
///
ENTRY       C06206                      Compound
NAME        Benzoyl phosphate
FORMULA     C7H7O5P
MASS        202.0031
REACTION    R01421
PATHWAY     ko00632  Benzoate degradation via CoA ligation
ENZYME      3.6.1.7
DBLINKS     CAS: 6659-26-3
            PubChem: 8456
            3DMET: B00921
            NIKKAJI: J1.084.447I
ATOM        13
            1   C8y C    27.4490  -17.3011
            2   C7a C    27.4361  -15.9048
            3   C8x C    26.2393  -18.0026
            4   C8x C    28.6654  -18.0026
            5   O7a O    28.6396  -15.1967
            6   O6a O    26.2199  -15.2033
            7   C8x C    26.2393  -19.4055
            8   C8x C    28.6654  -19.4055
            9   P1b P    30.0425  -15.1967
            10  C8x C    27.4490  -20.1005
            11  O1c O    31.4390  -15.1967
            12  O1c O    30.0360  -13.7939
            13  O1c O    30.0360  -16.5932
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    9  12 1
            12    9  13 2
            13    8  10 2
///
ENTRY       C06207                      Compound
NAME        2,6-Dihydroxyphenylacetate
FORMULA     C8H8O4
MASS        168.0423
REACTION    R05001
PATHWAY     ko00360  Phenylalanine metabolism
DBLINKS     PubChem: 8457
            ChEBI: 952
            3DMET: B00922
            NIKKAJI: J2.367.889F
ATOM        12
            1   C8y C    -0.2103    0.0000
            2   C8y C    -0.8621   -0.3759
            3   C8y C     0.4379   -0.3759
            4   C1b C    -0.2207    0.7483
            5   C8x C    -0.8621   -1.1276
            6   O1a O    -1.5103    0.0000
            7   C8x C     0.4379   -1.1276
            8   O1a O     1.0793    0.0034
            9   C6a C     0.4276    1.1276
            10  C8x C    -0.2103   -1.5000
            11  O6a O     1.0724    0.7517
            12  O6a O     0.4207    1.8793
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11    9  12 2
            12    7  10 2
///
ENTRY       C06210                      Compound
NAME        2-Hydroxy-6-keto-2,4-heptadienoate;
            2-Hydroxy-6-oxo-hept-2,4-dienoate
FORMULA     C7H8O4
MASS        156.0423
REACTION    R04089 R05138
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.2       3.7.1.-
DBLINKS     PubChem: 8458
            3DMET: B00923
            NIKKAJI: J2.761.908H
ATOM        11
            1   C2b C    -0.3310   -1.1138
            2   C2c C     0.3828   -0.6966
            3   C2b C    -1.0517   -0.6966
            4   C6a C     0.3828    0.1310
            5   O1a O     1.1000   -1.1138
            6   C2b C    -1.0517    0.1310
            7   O6a O     1.1793   -0.0759
            8   O6a O     1.1000    0.5483
            9   C5a C    -0.3310    0.5483
            10  C1a C    -0.3310    1.3759
            11  O5a O    -1.0552    0.9655
BOND        10
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       C06212                      Compound
NAME        N-Methylserotonin
FORMULA     C11H14N2O
MASS        190.1106
REACTION    R02910 R08537
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      2.1.1.49
DBLINKS     PubChem: 8459
            ChEBI: 48294
            3DMET: B00924
            NIKKAJI: J357.102E
ATOM        14
            1   C8y C    22.6280  -16.6215
            2   C8x C    22.6280  -18.0993
            3   C8x C    23.8242  -18.7326
            4   C8y C    25.0205  -18.0993
            5   C8y C    25.0205  -16.6215
            6   C8x C    23.8242  -15.9179
            7   N4x N    26.3576  -18.4511
            8   C8x C    27.1316  -17.3956
            9   C8y C    26.3576  -16.1993
            10  O1a O    21.3614  -15.9179
            11  C1b C    26.7798  -14.8623
            12  C1b C    28.1168  -14.5105
            13  N1b N    28.5390  -13.1734
            14  C1a C    29.9131  -12.8694
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    1  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
///
ENTRY       C06213                      Compound
NAME        N-Methyltryptamine;
            N-Methylindoleethylamine;
            1-Methyl-2-(3-indolyl)ethylamine
FORMULA     C11H14N2
MASS        174.1157
REMARK
REACTION    R02174
PATHWAY     ko00380  Tryptophan metabolism
ENZYME      2.1.1.49
DBLINKS     PubChem: 8460
            ChEBI: 28136
            KNApSAcK: C00026521
            3DMET: B00925
            NIKKAJI: J213.548E
ATOM        13
            1   C8y C    25.4745  -20.0736
            2   C8y C    25.4745  -21.4105
            3   C8y C    27.7773  -20.0799
            4   C8x C    24.3168  -19.4084
            5   N4x N    26.6259  -22.0757
            6   C8x C    24.3168  -22.0757
            7   C8x C    27.7773  -21.4040
            8   C1b C    28.9224  -19.4019
            9   C8x C    23.1654  -20.0736
            10  C8x C    23.1654  -21.4105
            11  C1b C    30.0673  -20.0736
            12  N1b N    31.2123  -19.3956
            13  C1a C    32.4247  -20.0956
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12    5   7 1
            13    9  10 2
            14   12  13 1
///
ENTRY       C06215                      Compound
NAME        Levan;
            (2,6-beta-D-Fructosyl)n;
            Levan n;
            2,6-beta-D-Fructan;
            (2,6-beta-D-Fructosyl)n+1
FORMULA     C12H22O11(C6H10O5)n
REMARK      Same as: G10499
REACTION    R05140 R05624
PATHWAY     ko00500  Starch and sucrose metabolism
ENZYME      2.4.1.10        3.2.1.65
DBLINKS     CAS: 9013-95-0
            PubChem: 8461
            ChEBI: 16703
ATOM        34
            1   C1z C     0.5931    0.1655
            2   O2x O    -0.0517    0.6310
            3   C1y C     0.3448   -0.5897
            4   O2a O     1.3828    0.1690
            5   C1b C     1.1448    0.7241
            6   C1y C    -0.6931    0.1655
            7   C1y C    -0.4448   -0.5897
            8   O1a O     0.8138   -1.2310
            9   C1b C     2.4655    0.6345
            10  O1a O     1.1828    1.7276
            11  C1b C    -1.5448    0.5759
            12  O1a O    -0.9103   -1.2310
            13  C1y C     3.3931    0.0310
            14  O2a O    -2.6345    0.0586
            15  O2x O     4.0379    0.4966
            16  C1y C     3.6379   -0.7241
            17  C1z C    -3.4241    0.0552
            18  C1z C     4.6759    0.0310
            19  C1y C     4.4345   -0.7241
            20  O1a O     3.1724   -1.3655
            21  O2x O    -4.0655    0.5241
            22  C1y C    -3.6724   -0.6966
            23  C1b C    -2.8724    0.6138
            24  C1b C     5.2276    0.5897
            25  O1a O     5.4690    0.0345
            26  O1a O     4.8966   -1.3655
            27  C1y C    -4.7103    0.0552
            28  C1y C    -4.4621   -0.6966
            29  O1a O    -3.1103   -1.3448
            30  O1a O    -2.8345    1.6172
            31  O1a O     5.2690    1.5966
            32  C1b C    -5.4621    0.3000
            33  O1a O    -4.9310   -1.3414
            34  O1a O    -6.1586   -0.0897
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1 #Up
            11    7  12 1 #Down
            12   13   9 1 #Up
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   17  14 1 #Up
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   17  23 1 #Down
            23   18  24 1 #Down
            24   18  25 1 #Up
            25   19  26 1 #Up
            26   21  27 1
            27   22  28 1
            28   22  29 1 #Up
            29   23  30 1
            30   24  31 1
            31   27  32 1 #Up
            32   28  33 1 #Down
            33   32  34 1
            34    6   7 1
            35   18  19 1
            36   27  28 1
BRACKET     1    -2.0690   -0.1621   -2.0690    0.6379
            1     1.9621    0.7690    1.9621   -0.0207
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8  10  11  12
  REPEAT    1
///
ENTRY       C06216                      Compound
NAME        Celloheptaose
FORMULA     C42H72O36
MASS        1152.3803
REMARK      Same as: G01455
REACTION    R05141
PATHWAY     ko00500  Starch and sucrose metabolism
ENZYME      3.2.1.74
DBLINKS     PubChem: 8462
            3DMET: B01995
ATOM        78
            1   C1y C    -0.2828   -0.0138
            2   C1y C    -0.0724    0.3655
            3   O2a O    -0.7759    0.0000
            4   C1y C    -0.0621   -0.3862
            5   O2x O     0.3621    0.3724
            6   C1b C    -0.2931    0.7379
            7   C1y C    -1.2069   -0.0069
            8   C1y C     0.3724   -0.3828
            9   O1a O    -0.2759   -0.7655
            10  C1y C     0.5862   -0.0034
            11  O1a O    -0.7276    0.7345
            12  O2x O    -1.4310    0.3655
            13  C1y C    -1.4207   -0.3862
            14  O1a O     0.5931   -0.7517
            15  O2a O     1.0172    0.0069
            16  C1y C    -1.8655    0.3586
            17  C1y C    -1.8552   -0.3931
            18  O1a O    -1.2000   -0.7586
            19  C1y C     1.4517    0.0103
            20  C1y C    -2.0759   -0.0207
            21  C1b C    -2.0862    0.7310
            22  O1a O    -2.0690   -0.7690
            23  C1y C     1.6621    0.3897
            24  C1y C     1.6724   -0.3621
            25  O2a O    -2.5103   -0.0241
            26  O1a O    -2.5207    0.7276
            27  O2x O     2.0966    0.3966
            28  C1b C     1.4414    0.7655
            29  C1y C     2.1069   -0.3552
            30  O1a O     1.4586   -0.7379
            31  C1y C    -2.9414   -0.0345
            32  C1y C     2.3207    0.0241
            33  O1a O     1.0069    0.7621
            34  O1a O     2.3276   -0.7276
            35  O2x O    -3.1655    0.3379
            36  C1y C    -3.1552   -0.4138
            37  O2a O     2.7517    0.0310
            38  C1y C    -3.6000    0.3345
            39  C1y C    -3.5897   -0.4207
            40  O1a O    -2.9345   -0.7828
            41  C1y C     3.1897    0.0310
            42  C1y C    -3.8103   -0.0448
            43  C1b C    -3.8207    0.7069
            44  O1a O    -3.8034   -0.7966
            45  C1y C     3.4000    0.4103
            46  C1y C     3.4103   -0.3414
            47  O2a O    -4.3035   -0.0310
            48  O1a O    -4.2552    0.7034
            49  O2x O     3.8345    0.4172
            50  C1b C     3.1793    0.7828
            51  C1y C     3.8448   -0.3379
            52  O1a O     3.1966   -0.7207
            53  C1y C    -4.7345   -0.0414
            54  C1y C     4.0586    0.0414
            55  O1a O     2.7448    0.7793
            56  O1a O     4.0655   -0.7069
            57  O2x O    -4.9586    0.3345
            58  C1y C    -4.9483   -0.4207
            59  O2a O     4.4897    0.0517
            60  C1y C    -5.3931    0.3276
            61  C1y C    -5.3828   -0.4241
            62  O1a O    -4.7276   -0.7897
            63  C1y C     4.9276    0.0517
            64  C1y C    -5.6035   -0.0517
            65  C1b C    -5.6138    0.7000
            66  O1a O    -5.5966   -0.8034
            67  C1y C     5.1379    0.4310
            68  C1y C     5.1483   -0.3241
            69  O1a O    -6.0379   -0.0552
            70  O1a O    -6.0483    0.6966
            71  O2x O     5.5724    0.4345
            72  C1b C     4.9172    0.8034
            73  C1y C     5.5828   -0.3172
            74  O1a O     4.9345   -0.7000
            75  C1y C     5.7966    0.0621
            76  O1a O     4.4828    0.8000
            77  O1a O     5.8035   -0.6897
            78  O1a O     6.2276    0.0724
BOND        84
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Up
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Up
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Down
            40   41  37 1 #Down
            41   38  42 1
            42   38  43 1 #Up
            43   39  44 1 #Up
            44   41  45 1
            45   41  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   45  49 1
            49   45  50 1 #Up
            50   46  51 1
            51   46  52 1 #Up
            52   53  47 1 #Up
            53   49  54 1
            54   50  55 1
            55   51  56 1 #Down
            56   53  57 1
            57   53  58 1
            58   54  59 1 #Up
            59   57  60 1
            60   58  61 1
            61   58  62 1 #Down
            62   63  59 1 #Down
            63   60  64 1
            64   60  65 1 #Up
            65   61  66 1 #Up
            66   63  67 1
            67   63  68 1
            68   64  69 1 #Down
            69   65  70 1
            70   67  71 1
            71   67  72 1 #Up
            72   68  73 1
            73   68  74 1 #Up
            74   71  75 1
            75   72  76 1
            76   73  77 1 #Down
            77   75  78 1 #Up
            78    8  10 1
            79   17  20 1
            80   29  32 1
            81   39  42 1
            82   51  54 1
            83   61  64 1
            84   73  75 1
///
ENTRY       C06217                      Compound
NAME        Cellohexaose
FORMULA     C36H62O31
MASS        990.3275
REMARK      Same as: G01967
REACTION    R05141 R05142
PATHWAY     ko00500  Starch and sucrose metabolism
ENZYME      3.2.1.74
DBLINKS     PubChem: 8463
            PDB-CCD: CE6
            3DMET: B01996
ATOM        67
            1   C1y C     0.6862   -0.0069
            2   C1y C     0.9345    0.4379
            3   O2a O     0.1138    0.0138
            4   C1y C     0.9448   -0.4414
            5   O2x O     1.4414    0.4448
            6   C1b C     0.6759    0.8724
            7   C1y C    -0.3897    0.0000
            8   C1y C     1.4517   -0.4345
            9   O1a O     0.6931   -0.8793
            10  C1y C     1.7000    0.0069
            11  O1a O     0.1690    0.8655
            12  O2x O    -0.6483    0.4345
            13  C1y C    -0.6379   -0.4414
            14  O1a O     1.7069   -0.8655
            15  O2a O     2.2034    0.0207
            16  C1y C    -1.1552    0.4276
            17  C1y C    -1.1414   -0.4483
            18  O1a O    -0.3828   -0.8724
            19  C1y C     2.7069    0.0241
            20  C1y C    -1.4000   -0.0138
            21  C1b C    -1.4138    0.8655
            22  O1a O    -1.3931   -0.8862
            23  C1y C     2.9552    0.4655
            24  C1y C     2.9655   -0.4103
            25  O2a O    -1.9069   -0.0172
            26  O1a O    -1.9172    0.8586
            27  O2x O     3.4621    0.4724
            28  C1b C     2.6966    0.9000
            29  C1y C     3.4724   -0.4034
            30  O1a O     2.7138   -0.8483
            31  C1y C    -2.4103   -0.0276
            32  C1y C     3.7207    0.0379
            33  O1a O     2.1897    0.8966
            34  O1a O     3.7276   -0.8345
            35  O2x O    -2.6690    0.4069
            36  C1y C    -2.6586   -0.4690
            37  O2a O     4.2241    0.0483
            38  C1y C    -3.1759    0.4000
            39  C1y C    -3.1621   -0.4759
            40  O1a O    -2.4035   -0.9034
            41  C1y C     4.7310    0.0483
            42  C1y C    -3.4207   -0.0414
            43  C1b C    -3.4345    0.8345
            44  O1a O    -3.4138   -0.9172
            45  C1y C     4.9793    0.4897
            46  C1y C     4.9897   -0.3862
            47  O2a O    -3.9966   -0.0241
            48  O1a O    -3.9379    0.8310
            49  O2x O     5.4862    0.4966
            50  C1b C     4.7207    0.9241
            51  C1y C     5.4966   -0.3793
            52  O1a O     4.7379   -0.8276
            53  C1y C    -4.5000   -0.0379
            54  C1y C     5.7448    0.0621
            55  O1a O     4.2138    0.9207
            56  O1a O     5.7517   -0.8138
            57  O2x O    -4.7586    0.4000
            58  C1y C    -4.7448   -0.4793
            59  O1a O     6.2483    0.0724
            60  C1y C    -5.2655    0.3931
            61  C1y C    -5.2517   -0.4862
            62  O1a O    -4.4897   -0.9103
            63  C1y C    -5.5103   -0.0517
            64  C1b C    -5.5241    0.8276
            65  O1a O    -5.5035   -0.9241
            66  O1a O    -6.0172   -0.0552
            67  O1a O    -6.0276    0.8207
BOND        72
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Up
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Up
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Down
            40   41  37 1 #Down
            41   38  42 1
            42   38  43 1 #Up
            43   39  44 1 #Up
            44   41  45 1
            45   41  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   45  49 1
            49   45  50 1 #Up
            50   46  51 1
            51   46  52 1 #Up
            52   53  47 1 #Up
            53   49  54 1
            54   50  55 1
            55   51  56 1 #Down
            56   53  57 1
            57   53  58 1
            58   54  59 1 #Up
            59   57  60 1
            60   58  61 1
            61   58  62 1 #Down
            62   60  63 1
            63   60  64 1 #Up
            64   61  65 1 #Up
            65   63  66 1 #Down
            66   64  67 1
            67    8  10 1
            68   17  20 1
            69   29  32 1
            70   39  42 1
            71   51  54 1
            72   61  63 1
///
ENTRY       C06218                      Compound
NAME        Cellopentaose
FORMULA     C30H52O26
MASS        828.2747
REMARK      Same as: G00546
REACTION    R03802 R05142
PATHWAY     ko00500  Starch and sucrose metabolism
ENZYME      3.2.1.74
DBLINKS     PubChem: 8464
            PDB-CCD: CE5
            3DMET: B01997
            NIKKAJI: J825.307B
ATOM        56
            1   C1y C    -0.4379   -0.2483
            2   C1y C    -0.4379    0.4172
            3   O2a O    -1.0138   -0.5759
            4   C1y C     0.1414   -0.5828
            5   O2x O     0.1414    0.7517
            6   C1b C    -1.0138    0.7517
            7   C1y C    -1.5862   -0.9138
            8   C1y C     0.7172   -0.2483
            9   O1a O     0.1310   -1.2483
            10  C1y C     0.7172    0.4172
            11  O1a O    -1.5931    0.4207
            12  O2x O    -2.1621   -0.5828
            13  C1y C    -1.5862   -1.5793
            14  O1a O     1.2862   -0.5828
            15  O2a O     1.2862    0.7552
            16  C1y C    -2.7414   -0.9138
            17  C1y C    -2.1621   -1.9138
            18  O1a O    -1.0138   -1.9138
            19  C1y C     1.9586    1.1035
            20  C1y C    -2.7414   -1.5793
            21  C1b C    -3.3172   -0.5828
            22  O1a O    -2.1690   -2.5793
            23  C1y C     1.9586    1.7690
            24  C1y C     2.5345    0.7690
            25  O2a O    -3.4103   -1.9276
            26  O1a O    -3.8966   -0.9103
            27  O2x O     2.5345    2.1034
            28  C1b C     1.3793    2.1034
            29  C1y C     3.1103    1.1035
            30  O1a O     2.5276    0.1034
            31  C1y C    -3.9828   -2.2655
            32  C1y C     3.1103    1.7690
            33  O1a O     0.8034    1.7724
            34  O1a O     3.6828    0.7690
            35  O2x O    -4.5586   -1.9310
            36  C1y C    -3.9828   -2.9310
            37  O2a O     3.6828    2.1069
            38  C1y C    -5.1345   -2.2655
            39  C1y C    -4.5586   -3.2655
            40  O1a O    -3.4103   -3.2655
            41  C1y C     4.2621    2.4345
            42  C1y C    -5.1345   -2.9310
            43  C1b C    -5.7138   -1.9310
            44  O1a O    -4.5655   -3.9310
            45  C1y C     4.2621    3.1034
            46  C1y C     4.8379    2.1034
            47  O1a O    -5.7138   -3.2621
            48  O1a O    -6.2897   -2.2621
            49  O2x O     4.8379    3.4345
            50  C1b C     3.6828    3.4345
            51  C1y C     5.4138    2.4345
            52  O1a O     4.8310    1.4379
            53  C1y C     5.4138    3.1034
            54  O1a O     3.1069    3.1069
            55  O1a O     5.9862    2.1034
            56  O1a O     5.9862    3.4379
BOND        60
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Up
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Up
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Down
            40   41  37 1 #Down
            41   38  42 1
            42   38  43 1 #Up
            43   39  44 1 #Up
            44   41  45 1
            45   41  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   45  49 1
            49   45  50 1 #Up
            50   46  51 1
            51   46  52 1 #Up
            52   49  53 1
            53   50  54 1
            54   51  55 1 #Down
            55   53  56 1 #Up
            56    8  10 1
            57   17  20 1
            58   29  32 1
            59   39  42 1
            60   51  53 1
///
ENTRY       C06219                      Compound
NAME        Cellotriose
FORMULA     C18H32O16
MASS        504.169
REMARK      Same as: G00318
REACTION    R01444 R03801
PATHWAY     ko00500  Starch and sucrose metabolism
ENZYME      3.2.1.74
DBLINKS     PubChem: 8465
            ChEBI: 3528
            3DMET: B01998
            NIKKAJI: J18.009B
ATOM        34
            1   C1y C    -0.4379   -0.2690
            2   C1y C    -0.4379    0.4793
            3   O2a O    -1.1931   -0.6621
            4   C1y C     0.2103   -0.6448
            5   O2x O     0.2103    0.8552
            6   C1b C    -1.0897    0.8552
            7   C1y C    -1.8345   -1.0414
            8   C1y C     0.8586   -0.2690
            9   O1a O     0.2034   -1.3931
            10  C1y C     0.8586    0.4793
            11  O1a O    -1.7379    0.4862
            12  O2x O    -2.4862   -0.6655
            13  C1y C    -1.8345   -1.7897
            14  O1a O     1.5035   -0.6448
            15  O2a O     1.5035    0.8586
            16  C1y C    -3.1345   -1.0414
            17  C1y C    -2.4862   -2.1655
            18  O1a O    -1.1931   -2.1655
            19  C1y C     2.1517    1.2310
            20  C1y C    -3.1345   -1.7897
            21  C1b C    -3.7862   -0.6655
            22  O1a O    -2.4931   -2.9138
            23  C1y C     2.1517    1.9793
            24  C1y C     2.8034    0.8552
            25  O1a O    -3.7862   -2.1621
            26  O1a O    -4.4345   -1.0345
            27  O2x O     2.8034    2.3552
            28  C1b C     1.5035    2.3552
            29  C1y C     3.4517    1.2310
            30  O1a O     2.7931    0.1069
            31  C1y C     3.4517    1.9793
            32  O1a O     0.8517    1.9862
            33  O1a O     4.0931    0.8552
            34  O1a O     4.0931    2.3586
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   27  31 1
            31   28  32 1
            32   29  33 1 #Down
            33   31  34 1 #Up
            34    8  10 1
            35   17  20 1
            36   29  31 1
///
ENTRY       C06222                      Compound
NAME        Sedoheptulose 1-phosphate;
            altro-Heptulose 1-phosphate
FORMULA     C7H15O10P
MASS        290.0403
REACTION    R03819
ENZYME      2.7.1.3
DBLINKS     PubChem: 8466
            ChEBI: 9082
            3DMET: B05178
            NIKKAJI: J2.649.435D
ATOM        18
            1   C1c C    -0.5483   -0.5862
            2   C1c C    -0.5448    0.1655
            3   C1c C    -0.5517   -1.3345
            4   O1a O     0.2034   -0.5862
            5   C5a C    -0.5414    0.9138
            6   O1a O    -1.2931    0.1655
            7   C1c C    -0.5552   -2.0862
            8   O1a O     0.1966   -1.3345
            9   C1b C    -0.5448    1.6655
            10  O5a O     0.2103    0.9138
            11  C1b C    -0.5621   -2.8345
            12  O1a O     0.1931   -2.0862
            13  O2b O     0.1034    2.0448
            14  O1a O     0.0862   -3.2103
            15  P1b P     0.8517    2.0448
            16  O1c O     1.6035    2.0448
            17  O1c O     0.8483    2.7931
            18  O1c O     0.8483    1.2931
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
///
ENTRY       C06224                      Compound
NAME        3,4-Dihydroxystyrene
FORMULA     C8H8O2
MASS        136.0524
REMARK
REACTION    R03367
PATHWAY     ko00940  Phenylpropanoid biosynthesis
ENZYME      4.1.1.-
DBLINKS     PubChem: 8467
            3DMET: B00926
            NIKKAJI: J136.559B
ATOM        10
            1   C8y C    20.7200  -20.7200
            2   C8x C    20.7200  -22.1200
            3   C8x C    21.9324  -22.8200
            4   C8y C    23.1449  -22.1200
            5   C8y C    23.1449  -20.7200
            6   C8x C    21.9324  -20.0200
            7   O1a O    24.3760  -20.0090
            8   O1a O    24.3760  -22.8310
            9   C2b C    19.5076  -20.0200
            10  C2a C    18.3121  -20.7104
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     1   9 1
            10    9  10 2
///
ENTRY       C06227                      Compound
NAME        Fe(III)hydroxamate;
            Fe(III)hydroxamic acid
FORMULA     C3H6FeN3O6R3
PATHWAY     ko02010  ABC transporters
DBLINKS     PubChem: 8470
            ChEBI: 28163
ATOM        16
            1   Z   Fe   -0.0828    0.0379
            2   O2a O    -0.0034    1.3345
            3   O2a O     1.2690   -0.5793
            4   O2a O    -1.2586   -0.7621
            5   O2a O     1.4345    0.5138
            6   O2a O    -0.1552   -1.4310
            7   O2a O    -1.2586    0.8966
            8   C1c C     0.7138    1.7517
            9   C1c C     1.2759   -1.4103
            10  C1c C    -1.9759   -0.3448
            11  N1b N     1.4345    1.3379
            12  N1b N     0.5655   -1.8345
            13  N1b N    -1.9759    0.4828
            14  R   R     0.7103    2.5793
            15  R   R     2.0000   -1.8138
            16  R   R    -2.6897   -0.7586
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16    8  11 1
            17    9  12 1
            18   10  13 1
///
ENTRY       C06228                      Compound
NAME        Ferrichrome
FORMULA     C27H45FeN9O12
MASS        743.2537
PATHWAY     ko02010  ABC transporters
DBLINKS     PubChem: 8471
            KNApSAcK: C00019283
ATOM        49
            1   Z   Fe   -0.1552    2.9448
            2   O2a O    -0.8586    1.9552
            3   O2a O     0.7414    2.2172
            4   O2a O    -1.1310    2.6552
            5   O2a O    -1.7103    3.4828
            6   O2a O     0.9724    3.6103
            7   O2a O     0.3034    4.1345
            8   N1c N    -1.8069    1.8035
            9   N1c N     1.7414    2.1552
            10  N1c N    -1.0310    3.8828
            11  C1c C    -2.3448    2.6517
            12  C1c C     1.9517    2.9035
            13  C1c C    -0.4897    4.3621
            14  C1b C    -2.6483    0.9690
            15  C1b C     2.4724    0.9828
            16  C1b C    -0.5034    1.3862
            17  C1a C    -3.1172    2.6931
            18  C1a C     2.5759    2.9483
            19  C1a C    -0.5276    5.0724
            20  C1b C    -2.2345    0.2517
            21  C1b C     2.0586    0.2655
            22  C1b C    -0.0862    0.6690
            23  C1b C    -2.6448   -0.4621
            24  C1b C     2.4759   -0.4517
            25  C1b C    -0.4966   -0.0483
            26  C1y C    -2.2310   -1.1828
            27  C1y C     2.0655   -1.1655
            28  C1y C    -0.0828   -0.7586
            29  C5x C    -1.5138   -0.7621
            30  N1x N    -2.2345   -2.0103
            31  N1x N     1.3517   -0.7552
            32  C5x C     2.0586   -1.9966
            33  C5x C     0.6345   -1.1724
            34  N1x N    -0.7966   -1.1759
            35  O5x O    -1.5172    0.0655
            36  C5x C    -1.5172   -2.4241
            37  N1x N     2.7759   -2.4103
            38  O5x O     1.3448   -2.4069
            39  O5x O     0.6310   -2.0000
            40  C1x C    -1.5241   -3.2517
            41  O5x O    -0.8034   -2.0069
            42  C1x C     2.7724   -3.2379
            43  N1x N    -0.8069   -3.6655
            44  C5x C     2.0552   -3.6586
            45  C5x C    -0.0897   -3.2483
            46  N1x N     1.3448   -3.2448
            47  O5x O     2.0517   -4.4897
            48  C1x C     0.6276   -3.6621
            49  O5x O    -0.0931   -2.4172
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1 #Down
            14    9  15 1 #Down
            15   10  16 1 #Down
            16   11  17 1 #Down
            17   12  18 1 #Up
            18   13  19 1 #Up
            19   14  20 1
            20   15  21 1
            21   16  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 1
            31   27  32 1
            32   28  33 1
            33   28  34 1
            34   29  35 2
            35   30  36 1
            36   32  37 1
            37   32  38 2
            38   33  39 2
            39   36  40 1
            40   36  41 2
            41   37  42 1
            42   40  43 1
            43   42  44 1
            44   43  45 1
            45   44  46 1
            46   44  47 2
            47   45  48 1
            48   45  49 2
            49    8  11 1
            50    9  12 1
            51   10  13 1
            52   29  34 1
            53   31  33 1
            54   46  48 1
///
ENTRY       C06229                      Compound
NAME        Fe(III)dicitrate;
            Iron(III)dicitrate
FORMULA     C12H22FeO14
MASS        446.0359
PATHWAY     ko02010  ABC transporters
DBLINKS     PubChem: 8472
ATOM        27
            1   Z   Fe    0.0276   -0.1241
            2   O2a O     0.0310   -0.9000
            3   O2a O     0.0310    0.6034
            4   O2a O    -1.1172   -1.1069
            5   O2a O     1.3966   -1.1759
            6   O2a O     1.1241    1.2690
            7   O2a O    -1.3966    1.2034
            8   C1c C    -0.2414   -1.4207
            9   C1c C     0.2207    1.3035
            10  C1c C    -1.1241   -1.8655
            11  C1c C     1.3793   -1.9000
            12  C1c C     1.1172    1.9276
            13  C1c C    -1.3931    1.9276
            14  C1d C     0.1276   -1.8828
            15  O1a O    -0.6379   -1.4000
            16  C1d C    -0.1379    1.9276
            17  O1a O     0.6276    1.3069
            18  C1b C    -0.5034   -2.2345
            19  O1a O    -1.8276   -2.1621
            20  C1b C     0.7483   -2.2552
            21  O1a O     1.9310   -2.1621
            22  C1b C     0.4897    2.2931
            23  O1a O     1.7276    2.3138
            24  C1b C    -0.7621    2.2931
            25  O1a O    -1.9793    2.3138
            26  O1a O     0.4724   -1.3241
            27  O1a O    -0.3310    1.2276
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15    9  16 1
            16    9  17 1
            17   10  18 1
            18   10  19 1
            19   11  20 1
            20   11  21 1
            21   12  22 1
            22   12  23 1
            23   13  24 1
            24   13  25 1
            25   14  26 1
            26   16  27 1
            27   14  18 1
            28   14  20 1
            29   16  22 1
            30   16  24 1
///
ENTRY       C06230                      Compound
NAME        Fe-enterobactin;
            Fe-enterochlin
FORMULA     C30H27FeN3O15
MASS        725.0792
PATHWAY     ko02010  ABC transporters
DBLINKS     PubChem: 8473
            ChEBI: 28199
ATOM        49
            1   Z   Fe    0.6103    0.0793
            2   O2a O    -0.3483    1.7207
            3   O2a O    -0.9000   -1.5069
            4   O2a O     1.5207   -0.0345
            5   O2a O     0.5310    1.6931
            6   O2a O     0.0379   -1.6897
            7   O2a O     2.3241    0.0483
            8   C8y C    -0.2138    2.4138
            9   C8y C    -1.1379   -2.0069
            10  C8y C     2.2828   -0.3517
            11  C8y C     0.2310    2.3966
            12  C8y C    -0.6793   -2.0897
            13  C8y C     2.6793   -0.3103
            14  C8y C    -0.5138    3.1276
            15  C8y C    -1.8483   -2.4138
            16  C8y C     2.6310   -0.7000
            17  C8x C     0.3724    3.0966
            18  C8x C    -0.9138   -2.5931
            19  C8x C     3.4379   -0.6034
            20  C5a C    -0.9621    3.1483
            21  C8x C    -0.3690    3.8276
            22  C5a C    -2.3655   -2.3621
            23  C8x C    -2.1069   -2.9103
            24  C5a C     2.4138   -0.8552
            25  C8x C     3.3966   -1.0138
            26  C8x C     0.0690    3.8138
            27  C8x C    -1.6310   -3.0000
            28  C8x C     3.8000   -0.9690
            29  N1b N    -1.1000    2.4517
            30  O5a O    -1.2586    3.8621
            31  N1b N    -2.2414   -1.7448
            32  O5a O    -3.2310   -2.8724
            33  N1b N     1.5207   -0.6759
            34  O5a O     3.4517   -1.3241
            35  C1y C    -0.9345    1.6414
            36  C1y C    -1.9000   -1.2448
            37  C1y C     0.8103   -0.4310
            38  C1y C    -1.4862    1.0759
            39  C1x C    -0.2310    1.4000
            40  C1y C    -1.0586   -1.3345
            41  C1x C    -1.8897   -0.2966
            42  C1y C     0.6517    0.3586
            43  C1x C     0.2517   -1.0207
            44  O2x O    -1.3379    0.2655
            45  O1a O    -2.1897    1.3241
            46  O2x O    -0.0655    0.6000
            47  O2x O    -0.4793   -0.7655
            48  O1a O    -0.8552   -2.1483
            49  O1a O     1.2069    0.9241
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 2
            16   11  17 2
            17   12  18 2
            18   13  19 2
            19   14  20 1
            20   14  21 1
            21   15  22 1
            22   15  23 1
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   18  27 1
            27   19  28 1
            28   20  29 1
            29   20  30 2
            30   22  31 1
            31   22  32 2
            32   24  33 1
            33   24  34 2
            34   35  29 1 #Down
            35   31  36 1
            36   37  33 1 #Up
            37   35  38 1
            38   35  39 1
            39   36  40 1
            40   36  41 1 #Up
            41   37  42 1
            42   37  43 1
            43   38  44 1
            44   38  45 1 #Down
            45   39  46 1
            46   40  47 1
            47   40  48 1 #Up
            48   42  49 1 #Down
            49    8  11 1
            50    9  12 1
            51   10  13 1
            52   21  26 2
            53   23  27 2
            54   25  28 2
            55   41  44 1
            56   42  46 1
            57   43  47 1
///
ENTRY       C06231                      Compound
NAME        Ectoine;
            L-Ectoine
FORMULA     C6H10N2O2
MASS        142.0742
REACTION    R06979 R08050
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.11.-       4.2.1.108
DBLINKS     CAS: 96702-03-3
            PubChem: 8474
            ChEBI: 27592
            PDB-CCD: 4CS
            3DMET: B05179
            NIKKAJI: J648.947H
ATOM        10
            1   C1y C    26.2963  -26.3257
            2   N2x N    25.0953  -27.0197
            3   C1x C    26.2963  -24.9207
            4   C6a C    27.5032  -27.0197
            5   C2y C    23.8768  -26.3257
            6   C1x C    25.0953  -24.2153
            7   O6a O    27.4975  -28.4247
            8   O6a O    28.7160  -26.3141
            9   N1x N    23.8768  -24.9207
            10  C1a C    22.6582  -27.0137
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6   9 1
///
ENTRY       C06232                      Compound
NAME        Molybdate
PATHWAY     ko02010  ABC transporters
DBLINKS     PubChem: 8475
            ChEBI: 36264
///
ENTRY       C06234                      Compound
NAME        4-Methyl-L-glutamate
FORMULA     C6H11NO4
MASS        161.0688
REACTION    R05079
PATHWAY     ko00660  C5-Branched dibasic acid metabolism
DBLINKS     PubChem: 8476
            3DMET: B05180
            NIKKAJI: J39.919A
ATOM        11
            1   C1c C    -0.1724    0.6448
            2   C6a C     0.2000    1.2931
            3   C1b C     0.2034   -0.0034
            4   C1a C    -0.9207    0.6483
            5   O6a O    -0.1793    1.9448
            6   O6a O     0.9483    1.2931
            7   C1c C    -0.1655   -0.6483
            8   C6a C     0.2069   -1.2931
            9   N1a N    -0.9172   -0.6448
            10  O6a O    -0.1621   -1.9414
            11  O6a O     0.9586   -1.2931
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2
///
ENTRY       C06235                      Compound
NAME        Alkylphosphonate
FORMULA     PH2O4R
PATHWAY     ko02010  ABC transporters
DBLINKS     PubChem: 8477
ATOM        6
            1   P1b P     0.2034    0.1345
            2   O2b O    -0.5103   -0.2793
            3   O1c O     0.9172   -0.2793
            4   O1c O     0.4172   -0.6655
            5   O1c O     0.2034    0.9586
            6   R   R    -1.2276    0.1345
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
///
ENTRY       C06238                      Compound
NAME        L-Arabinose 1-phosphate
FORMULA     C5H11O8P
MASS        230.0192
DBLINKS     PubChem: 8479
            ChEBI: 35423
            NIKKAJI: J2.761.967C
ATOM        14
            1   P1b P     1.4483    0.7655
            2   O2b O     0.6241    0.7655
            3   O1c O     1.4448   -0.0586
            4   O1c O     2.2724    0.7655
            5   O1c O     1.4448    1.5897
            6   C1y C    -0.0897    0.3552
            7   C1y C    -0.0897   -0.4724
            8   O2x O    -0.8034    0.7655
            9   C1y C    -0.8034   -0.8828
            10  O1a O     0.6241   -0.8828
            11  C1x C    -1.5172    0.3552
            12  C1y C    -1.5172   -0.4724
            13  O1a O    -0.8000   -1.7103
            14  O1a O    -2.2345   -0.8828
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   12  14 1 #Up
            14   11  12 1
///
ENTRY       C06239                      Compound
NAME        alpha-L-Arabinose 1-phosphate
FORMULA     C5H11O8P
MASS        230.0192
DBLINKS     PubChem: 8480
            ChEBI: 28226
            NIKKAJI: J2.575.477H
ATOM        14
            1   P1b P    24.5787  -14.8005
            2   O2b O    23.1795  -14.8005
            3   O1c O    24.5727  -16.1995
            4   O1c O    25.9777  -14.8005
            5   O1c O    24.5727  -13.4013
            6   C1y C    21.9677  -15.4970
            7   C1y C    21.9677  -16.9020
            8   O2x O    20.7561  -14.8005
            9   C1y C    20.7561  -17.5987
            10  O1a O    23.1795  -17.5987
            11  C1x C    19.5444  -15.4970
            12  C1y C    19.5444  -16.9020
            13  O1a O    20.7619  -19.0034
            14  O1a O    18.3267  -17.5987
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   12  14 1 #Up
            14   11  12 1
///
ENTRY       C06240                      Compound
NAME        UDP-N-acetyl-D-mannosaminouronate;
            UDP-N-acetyl-2-amino-2-deoxy-D-mannuronate;
            UDP-N-acetyl-D-mannosaminuronic acid
FORMULA     C17H25N3O18P2
MASS        621.0608
REACTION    R03317
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
ENZYME      1.1.1.-
DBLINKS     PubChem: 8481
            ChEBI: 28581
            3DMET: B01999
            NIKKAJI: J2.414.047D
ATOM        40
            1   C1y C     3.5034   -0.5000
            2   N4y N     4.1276    0.7966
            3   O2x O     2.8448   -0.0241
            4   C1y C     3.2655   -1.2483
            5   C8y C     3.4379    1.2103
            6   C8x C     4.8276    1.2103
            7   C1y C     2.2103   -0.4828
            8   C1y C     2.4690   -1.2483
            9   O1a O     3.7379   -1.8931
            10  N4x N     3.4379    2.0207
            11  O5x O     2.7448    0.8138
            12  C8x C     4.8276    2.0207
            13  C1b C     1.4483   -0.2414
            14  O1a O     2.0035   -1.8931
            15  C8y C     4.1276    2.4172
            16  O2b O     1.2793    0.5379
            17  O5x O     4.1276    3.2138
            18  P1b P     0.4793    0.5379
            19  O2c O    -0.3172    0.5379
            20  O1c O     0.4793   -0.2552
            21  O1c O     0.4793    1.3414
            22  P1b P    -1.1207    0.5379
            23  O2b O    -1.9172    0.5448
            24  O1c O    -1.1207   -0.2552
            25  O1c O    -1.1207    1.3414
            26  C1y C    -2.6069    0.1414
            27  C1y C    -2.6069   -0.6621
            28  O2x O    -3.3069    0.5379
            29  C1y C    -3.3069   -1.0759
            30  N1b N    -1.9172   -1.0655
            31  C1y C    -3.9966    0.1414
            32  C1y C    -3.9966   -0.6621
            33  O1a O    -3.3069   -1.8724
            34  C5a C    -1.9207   -2.2241
            35  C6a C    -4.6966    0.5379
            36  O1a O    -4.6966   -1.0621
            37  C1a C    -2.6138   -2.6241
            38  O5a O    -1.2310   -2.6207
            39  O6a O    -5.4138    0.1310
            40  O6a O    -4.6966    1.3414
BOND        42
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   35  40 2
            40    7   8 1
            41   12  15 1
            42   31  32 1
///
ENTRY       C06241                      Compound
NAME        N-Acetylneuraminate 9-phosphate
FORMULA     C11H20NO12P
MASS        389.0723
REACTION    R01805 R04435
PATHWAY     ko00520  Amino sugar and nucleotide sugar metabolism
            ko01100  Metabolic pathways
ENZYME      2.5.1.56        2.5.1.57        3.1.3.29
DBLINKS     PubChem: 8482
            ChEBI: 27438
            3DMET: B05181
            NIKKAJI: J2.761.995I
ATOM        25
            1   C1y C     0.1931   -0.3586
            2   C1y C     0.1931   -1.1897
            3   O2x O     0.9138    0.0517
            4   C1c C    -0.5241    0.0517
            5   C1y C     0.9138   -1.6069
            6   N1b N    -0.5241   -1.6069
            7   C1z C     1.6310   -0.3586
            8   C1c C    -0.5241    0.8828
            9   O1a O    -1.2448   -0.3586
            10  C1x C     1.6310   -1.1897
            11  O1a O     0.9138   -2.4345
            12  C5a C    -0.5241   -2.4310
            13  C6a C     2.2138    0.2310
            14  O1a O     2.4276   -0.5724
            15  C1b C    -1.2414    1.3000
            16  O1a O     0.1931    1.3000
            17  C1a C    -1.2345   -2.8448
            18  O5a O     0.1931   -2.8414
            19  O6a O     3.0172    0.0207
            20  O6a O     1.9931    1.0310
            21  O2b O    -1.2414    2.1276
            22  P1b P    -1.9586    2.5414
            23  O1c O    -1.9586    3.3655
            24  O1c O    -2.7552    2.7552
            25  O1c O    -2.6724    2.1276
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Either
            13    7  14 1
            14    8  15 1
            15    8  16 1 #Up
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 2
            20   15  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25    7  10 1
///
ENTRY       C06244                      Compound
NAME        Acetamide
FORMULA     C2H5NO
MASS        59.0371
REACTION    R00321
ENZYME      3.5.1.4
DBLINKS     CAS: 60-35-5
            PubChem: 8483
            ChEBI: 27856
            PDB-CCD: ACM
            3DMET: B00928
            NIKKAJI: J2.339F
ATOM        4
            1   C5a C    -0.0034    0.0000
            2   C1a C    -0.7172    0.4138
            3   N1a N     0.7138    0.4138
            4   O5a O     0.0034   -0.8276
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       C06246                      Compound
NAME        Gla protein
FORMULA     C7H8N2O6R2
COMMENT     Gla=gamma-carboxyglutamate
REACTION    R05144
ENZYME      6.4.-.-
DBLINKS     PubChem: 8485
ATOM        17
            1   C1c C    26.6040  -22.0378
            2   C5a C    25.3935  -22.7395
            3   N1b N    26.6040  -20.6403
            4   C1b C    27.8142  -22.7395
            5   N1b N    24.1771  -22.0378
            6   O5a O    25.3935  -24.1371
            7   C5a C    25.3935  -19.9386
            8   C1c C    29.0246  -22.0378
            9   R   R    22.9666  -22.7395
            10  O5a O    24.1771  -20.6403
            11  R   R    25.3935  -18.5411
            12  C6a C    30.2351  -22.7395
            13  O6a O    31.4514  -22.0378
            14  O6a O    30.2351  -24.1394
            15  C6a C    29.0246  -20.6378
            16  O6a O    30.2371  -19.9378
            17  O6a O    27.8122  -19.9378
BOND        16
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   12  14 2
            14    8  15 1
            15   15  16 1
            16   15  17 2
///
ENTRY       C06247                      Compound
NAME        Gla protein precursor
FORMULA     C6H8N2O4R2
REACTION    R05144
ENZYME      6.4.-.-
DBLINKS     PubChem: 8486
ATOM        14
            1   N1b N    24.5700  -17.8500
            2   C5a C    25.7600  -17.1500
            3   C1c C    27.0200  -17.8500
            4   C1b C    28.2100  -17.1500
            5   C1b C    29.4000  -17.8500
            6   C6a C    30.6600  -17.1500
            7   R   R    23.1700  -17.8500
            8   O5a O    25.7600  -15.7500
            9   N1b N    27.0200  -19.2500
            10  C5a C    27.0200  -20.6500
            11  O5a O    25.8300  -21.3500
            12  R   R    28.2100  -21.3500
            13  O6a O    31.8500  -17.8500
            14  O6a O    30.7300  -15.7500
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   7 1
            7     2   8 2
            8     3   9 1 #Down
            9     9  10 1
            10   10  11 2
            11   10  12 1
            12    6  13 1
            13    6  14 2
///
ENTRY       C06248                      Compound
NAME        D-Ribose 1-diphosphate
FORMULA     C5H12O10P2
MASS        293.9906
DBLINKS     PubChem: 8487
            ChEBI: 4235
            NIKKAJI: J2.760.562A
ATOM        17
            1   C1y C    -0.7138    0.0172
            2   O2b O     0.0724    0.2690
            3   O2x O    -1.3828    0.5034
            4   C1x C    -0.9690   -0.7690
            5   P1b P     0.8966    0.2724
            6   C1y C    -2.0517    0.0172
            7   C1y C    -1.7966   -0.7690
            8   O2c O     1.7207    0.2724
            9   O1c O     0.8931   -0.5517
            10  O1c O     0.8931    1.0966
            11  C1b C    -2.8379    0.2690
            12  O1a O    -2.2793   -1.4379
            13  P1b P     2.5483    0.2724
            14  O1a O    -3.4483   -0.2828
            15  O1c O     2.5414   -0.5517
            16  O1c O     3.3724    0.2724
            17  O1c O     2.5414    1.0966
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1 #Up
            11    7  12 1 #Down
            12    8  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 2
            17    6   7 1
///
ENTRY       C06249                      Compound
NAME        Apo-[carboxylase]
FORMULA     C7H13N3O2R2
REACTION    R05145
ENZYME      6.3.4.9         6.3.4.10        6.3.4.11        6.3.4.15
DBLINKS     PubChem: 8488
ATOM        14
            1   N1a N    22.1288  -16.4968
            2   C1b C    23.3022  -17.1625
            3   C1b C    24.4816  -16.4853
            4   C1b C    25.6607  -17.1566
            5   C1b C    26.8284  -16.4736
            6   C1c C    28.0077  -17.1508
            7   C5a C    29.1869  -16.4677
            8   N1b N    28.0018  -18.5169
            9   N1b N    30.3662  -17.1508
            10  O5a O    29.1752  -15.1075
            11  C5a C    29.2084  -19.2205
            12  R   R    29.2023  -20.6172
            13  O5a O    30.4211  -18.5274
            14  R   R    31.5769  -16.4541
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1 #Up
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
            13    9  14 1
///
ENTRY       C06250                      Compound
NAME        Holo-[carboxylase];
            Biotin-carboxyl-carrier protein
FORMULA     C17H27N5O4SR2
REACTION    R04385 R04386 R04869 R05145
PATHWAY     ko00061  Fatty acid biosynthesis
            ko00780  Biotin metabolism
            ko01100  Metabolic pathways
ENZYME      3.4.-.-         6.3.4.9         6.3.4.10        6.3.4.11
            6.3.4.14        6.3.4.15        6.4.1.2
DBLINKS     PubChem: 8489
ATOM        29
            1   C1y C     0.7531   -6.6598
            2   C1y C    -0.6434   -6.6529
            3   C1y C     0.7497   -7.4633
            4   N1x N     0.7531   -5.8426
            5   C1x C    -0.6469   -7.4564
            6   N1x N    -0.6434   -5.8426
            7   S2x S     0.0462   -7.8633
            8   C1b C     1.4393   -7.8633
            9   C5x C     0.0566   -5.4426
            10  C1b C     2.1393   -7.4701
            11  O5x O     0.0428   -4.6322
            12  C1b C     2.8359   -7.8701
            13  C1b C     3.5359   -7.4736
            14  C5a C     4.2255   -7.8736
            15  N1b N     4.9255   -7.4701
            16  O5a O     4.2221   -8.6805
            17  C1b C     5.6186   -7.8633
            18  C1b C     6.3152   -7.4633
            19  C1b C     7.0117   -7.8598
            20  C1b C     7.7014   -7.4564
            21  C1c C     8.3980   -7.8564
            22  C5a C     9.0945   -7.4529
            23  N1b N     8.3945   -8.6633
            24  N1b N     9.7911   -7.8564
            25  O5a O     9.0876   -6.6495
            26  C5a C     9.1072   -9.0789
            27  R   R     9.1036   -9.9039
            28  O5a O     9.8235   -8.6695
            29  R   R    10.5062   -7.4449
BOND        30
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1 #Down
            5     4   9 1
            6     8  10 1
            7     9  11 2
            8    10  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   14  16 2
            13   15  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   21  23 1 #Up
            20   22  24 1
            21   22  25 2
            22    5   7 1
            23    6   9 1
            24   23  26 1
            25    1   2 1
            26   26  27 1
            27    1   3 1
            28   26  28 2
            29    1   4 1
            30   24  29 1
///
ENTRY       C06251                      Compound
NAME        Lauroyl-KDO2-lipid IV(A)
FORMULA     C96H176N2O38P2
MASS        2027.1376
REMARK
REACTION    R05075 R05146
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.3.1.-
DBLINKS     PubChem: 8490
            3DMET: B05182
            NIKKAJI: J2.761.781F
ATOM        138
            1   C1y C    -0.6414    0.9621
            2   C1y C    -0.2034    1.2138
            3   C1y C    -1.0759    1.2138
            4   O7a O    -0.6414    0.4586
            5   C1y C    -0.2034    1.7207
            6   N1b N     0.2310    0.9621
            7   C1y C    -1.0759    1.7207
            8   O2b O    -1.5172    0.9621
            9   C7a C    -1.0759    0.2034
            10  O2x O    -0.6414    1.9724
            11  O2a O     0.2310    1.9724
            12  C5a C     0.2310    0.4586
            13  C1b C    -1.5172    1.9724
            14  P1b P    -2.0207    0.9655
            15  C1b C    -1.0724   -0.3000
            16  O6a O    -1.5138    0.4552
            17  C1b C     0.6690    2.2241
            18  C1b C     0.6690    0.2069
            19  O5a O    -0.2000    0.2069
            20  O2a O    -1.5172    2.4759
            21  O1c O    -2.0241    1.4690
            22  O1c O    -2.5276    0.9655
            23  O1c O    -2.0241    0.4586
            24  C1c C    -1.5138   -0.5517
            25  C1y C     1.1103    1.9724
            26  C1c C     0.6724   -0.3000
            27  C1z C    -1.5207    2.9828
            28  C1b C    -1.5138   -1.0586
            29  O1a O    -1.9517   -0.3000
            30  C1y C     1.1103    1.4655
            31  O2x O     1.5448    2.2241
            32  O7a O     1.1103   -0.5552
            33  C1b C     0.2345   -0.5517
            34  C1x C    -1.9586    2.7310
            35  O2x O    -1.5207    3.4897
            36  C6a C    -1.0621    2.8034
            37  C1b C    -1.9483   -1.3103
            38  C1y C     1.5448    1.2138
            39  O1a O     0.6690    1.2138
            40  C1y C     1.9828    1.9724
            41  C7a C     1.1138   -1.0586
            42  C1b C     0.2345   -1.0552
            43  C1y C    -2.3966    2.9828
            44  C1y C    -1.9586    3.7414
            45  O6a O    -1.0379    2.3069
            46  O6a O    -0.6448    3.0690
            47  C1b C    -1.9483   -1.8138
            48  C1y C     1.9828    1.4655
            49  O7a O     1.5448    0.7103
            50  O2b O     2.4172    2.2241
            51  C1b C     0.6759   -1.3103
            52  O6a O     1.5517   -1.3103
            53  C1b C    -0.2034   -1.3103
            54  O2a O    -2.7897    2.7138
            55  C1y C    -2.3966    3.4897
            56  C1c C    -2.0000    4.2586
            57  C1b C    -2.3862   -2.0690
            58  N1b N     2.4172    1.2138
            59  C7a C     1.9862    0.4586
            60  P1b P     2.4172    2.7276
            61  C1b C     0.6759   -1.8172
            62  C1b C    -0.2034   -1.8172
            63  C1z C    -3.2138    2.4586
            64  O1a O    -2.8414    3.7138
            65  C1b C    -1.5828    4.5276
            66  O1a O    -2.4448    4.4828
            67  C1b C    -2.3862   -2.5724
            68  C5a C     2.8586    1.4655
            69  C1b C     1.9862   -0.0483
            70  O6a O     2.4207    0.7103
            71  O1c O     1.9138    2.7310
            72  O1c O     2.4138    3.2345
            73  O1c O     2.9207    2.7276
            74  C1b C     0.2414   -2.0690
            75  C1b C    -0.6414   -2.0655
            76  O2x O    -3.6517    2.6931
            77  C1x C    -3.2034    1.9586
            78  C6a C    -2.7862    2.2103
            79  O1a O    -1.6069    5.0241
            80  C1b C    -2.8207   -2.8241
            81  C1b C     3.2931    1.2138
            82  O5a O     2.8552    1.9724
            83  C1c C     2.4207   -0.3000
            84  C1b C     0.2414   -2.5759
            85  C1b C    -0.6379   -2.5724
            86  C1y C    -4.0793    2.4345
            87  C1y C    -3.6276    1.6931
            88  O6a O    -2.3552    2.4655
            89  O6a O    -2.7793    1.7138
            90  C1b C    -2.8241   -3.3310
            91  C1c C     3.2966    0.7103
            92  C1b C     2.4207   -0.8034
            93  O1a O     2.8586   -0.0448
            94  C1b C    -0.1931   -2.8276
            95  C1b C    -1.0724   -2.8276
            96  C1y C    -4.0690    1.9379
            97  C1c C    -4.5207    2.6759
            98  O1a O    -3.6172    1.1966
            99  C1b C    -3.2586   -3.5828
            100 C1b C     3.7310    0.4586
            101 O1a O     2.8586    0.4586
            102 C1b C     2.8621   -1.0552
            103 C1b C    -0.1931   -3.3345
            104 C1b C    -1.0724   -3.3310
            105 O1a O    -4.5000    1.6759
            106 C1b C    -4.5310    3.1724
            107 O1a O    -4.9448    2.4138
            108 C1b C    -3.2621   -4.0862
            109 C1b C     3.7276   -0.0552
            110 C1b C     2.8621   -1.5621
            111 C1b C    -0.6310   -3.5862
            112 C1b C    -1.5103   -3.5828
            113 O1a O    -4.9690    3.4069
            114 C1b C    -3.6966   -4.3379
            115 C1b C     4.1724   -0.3138
            116 C1b C     3.2966   -1.8172
            117 C1b C    -0.6276   -4.0897
            118 C1b C    -1.5103   -4.0897
            119 C1a C    -3.7000   -4.8448
            120 C1b C     4.1724   -0.8241
            121 C1b C     3.3000   -2.3207
            122 C1b C    -1.0655   -4.3448
            123 C1a C    -1.9448   -4.3414
            124 C1b C     4.6138   -1.0828
            125 C1b C     3.7345   -2.5690
            126 C1b C    -1.0655   -4.8483
            127 C1b C     4.6103   -1.5862
            128 C1b C     3.7345   -3.0724
            129 C1a C    -1.5000   -5.1034
            130 C1b C     5.0483   -1.8414
            131 C1b C     4.1724   -3.3276
            132 C1b C     5.0448   -2.3448
            133 C1b C     4.1690   -3.8310
            134 C1b C     5.4828   -2.6000
            135 C1b C     4.6069   -4.0828
            136 C1b C     5.4793   -3.1034
            137 C1a C     4.6069   -4.5897
            138 C1a C     5.9172   -3.3586
BOND        141
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 2
            23   15  24 1
            24   25  17 1 #Up
            25   18  26 1
            26   20  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   25  31 1
            31   26  32 1
            32   26  33 1
            33   27  34 1
            34   27  35 1
            35   27  36 1 #Up
            36   28  37 1
            37   30  38 1
            38   30  39 1 #Down
            39   31  40 1
            40   32  41 1
            41   33  42 1
            42   34  43 1
            43   35  44 1
            44   36  45 1
            45   36  46 2
            46   37  47 1
            47   38  48 1
            48   38  49 1 #Up
            49   40  50 1 #Down
            50   41  51 1
            51   41  52 2
            52   42  53 1
            53   43  54 1 #Up
            54   43  55 1
            55   44  56 1 #Up
            56   47  57 1
            57   48  58 1 #Down
            58   49  59 1
            59   50  60 1
            60   51  61 1
            61   53  62 1
            62   63  54 1 #Down
            63   55  64 1 #Up
            64   56  65 1
            65   56  66 1 #Down
            66   57  67 1
            67   58  68 1
            68   59  69 1
            69   59  70 2
            70   60  71 1
            71   60  72 1
            72   60  73 2
            73   61  74 1
            74   62  75 1
            75   63  76 1
            76   63  77 1
            77   63  78 1 #Up
            78   65  79 1
            79   67  80 1
            80   68  81 1
            81   68  82 2
            82   69  83 1
            83   74  84 1
            84   75  85 1
            85   76  86 1
            86   77  87 1
            87   78  88 1
            88   78  89 2
            89   80  90 1
            90   81  91 1
            91   83  92 1
            92   83  93 1
            93   84  94 1
            94   85  95 1
            95   86  96 1
            96   86  97 1 #Up
            97   87  98 1 #Up
            98   90  99 1
            99   91 100 1
            100  91 101 1
            101  92 102 1
            102  94 103 1
            103  95 104 1
            104  96 105 1 #Up
            105  97 106 1
            106  97 107 1 #Down
            107  99 108 1
            108 100 109 1
            109 102 110 1
            110 103 111 1
            111 104 112 1
            112 106 113 1
            113 108 114 1
            114 109 115 1
            115 110 116 1
            116 111 117 1
            117 112 118 1
            118 114 119 1
            119 115 120 1
            120 116 121 1
            121 117 122 1
            122 118 123 1
            123 120 124 1
            124 121 125 1
            125 122 126 1
            126 124 127 1
            127 125 128 1
            128 126 129 1
            129 127 130 1
            130 128 131 1
            131 130 132 1
            132 131 133 1
            133 132 134 1
            134 133 135 1
            135 134 136 1
            136 135 137 1
            137 136 138 1
            138   7  10 1
            139  40  48 1
            140  44  55 1
            141  87  96 1
///
ENTRY       C06254                      Compound
NAME        Lysophospholipid
FORMULA     C4H7O7PR2
REACTION    R05333
ENZYME      2.3.1.158
DBLINKS     PubChem: 8493
ATOM        14
            1   P1b P    10.6345   -9.9842
            2   O2b O     9.8607   -9.9842
            3   O2b O    11.4125   -9.9842
            4   O1c O    10.6310  -10.7581
            5   O1c O    10.6379   -9.2096
            6   C1b C     9.0861   -9.9842
            7   C1c C     9.0757   -8.9089
            8   C1b C     9.0861   -7.8957
            9   O1a O     8.1625   -8.9262
            10  O7a O     9.8607   -7.8957
            11  C7a C    10.6345   -7.8957
            12  O6a O    10.6310   -7.1177
            13  R   R    11.4125   -7.8957
            14  R   R    11.8036  -10.6555
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 2
            12   11  13 1
            13    3  14 1
///
ENTRY       C06255                      Compound
NAME        2-Oxopentanoic acid;
            2-Oxovalerate;
            2-Oxopentanoate;
            alpha-Ketovaleric acid
FORMULA     C5H8O3
MASS        116.0473
REMARK
REACTION    R05063
ENZYME      4.1.3.-
DBLINKS     CAS: 1821-02-9
            PubChem: 8494
            ChEBI: 33033
            LipidBank: DFA0388
            3DMET: B00929
            NIKKAJI: J150.812A
ATOM        8
            1   C5a C    -0.1793   -0.2069
            2   C1b C     0.5345    0.2069
            3   C6a C    -0.8931    0.2069
            4   O5a O    -0.1793   -1.0310
            5   C1b C     1.2517   -0.2069
            6   O6a O    -1.6069   -0.2069
            7   O6a O    -0.8931    1.0310
            8   C1a C     1.9655    0.2069
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
///
ENTRY       C06257                      Compound
NAME        1-Deoxy-D-xylulose
FORMULA     C5H10O4
MASS        134.0579
REACTION    R01913
DBLINKS     PubChem: 8496
            ChEBI: 28354
            KNApSAcK: C00018095
            NIKKAJI: J1.514.952C
ATOM        9
            1   C1y C     0.1276   -0.3690
            2   C1z C     0.3724    0.4034
            3   C1y C    -0.7103   -0.3690
            4   O1a O     0.6103   -1.0414
            5   O2x O    -0.3103    0.8966
            6   C1a C     0.9586    0.9931
            7   O1a O     1.1345    0.1241
            8   C1x C    -0.9759    0.4172
            9   O1a O    -1.1931   -1.0448
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Either
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     5   8 1
///
ENTRY       C06258                      Compound
NAME        Globin
REACTION    R03683 R03684 R04977
ENZYME      1.14.99.3
DBLINKS     PubChem: 8497
            ChEBI: 5386
///
ENTRY       C06259                      Compound
NAME        Ferrocytochrome b
REACTION    R00792
ENZYME      1.9.6.1
DBLINKS     PubChem: 8498
            ChEBI: 5034
///
ENTRY       C06260                      Compound
NAME        Ferricytochrome b
REACTION    R00792
ENZYME      1.9.6.1
DBLINKS     PubChem: 8499
            ChEBI: 5022
///
ENTRY       C06262                      Compound
NAME        Phosphorus;
            P
DBLINKS     CAS: 7723-14-0
            PubChem: 8500
            ChEBI: 28659
            NIKKAJI: J43.585F
///
ENTRY       C06263                      Compound
NAME        Silicon;
            Si
REMARK
DBLINKS     PubChem: 8501
            ChEBI: 27573
///
ENTRY       C06264                      Compound
NAME        Aluminium;
            Al
DBLINKS     CAS: 7429-90-5
            PubChem: 8502
            ChEBI: 28984
            NIKKAJI: J1.291B
///
ENTRY       C06265                      Compound
NAME        Carbon;
            C
DBLINKS     CAS: 7440-44-0
            PubChem: 8503
            ChEBI: 27594
///
ENTRY       C06266                      Compound
NAME        Boron;
            B
DBLINKS     CAS: 7440-42-8
            PubChem: 8504
            ChEBI: 27560
            NIKKAJI: J1.853H
///
ENTRY       C06267                      Compound
NAME        Vanadium;
            V
ENZYME      1.18.6.1 (C)
DBLINKS     CAS: 7440-62-2
            PubChem: 8505
            ChEBI: 27698
            NIKKAJI: J54.451E
///
ENTRY       C06268                      Compound
NAME        Chromium;
            Cr
DBLINKS     CAS: 7440-47-3
            PubChem: 8506
            ChEBI: 28073
            NIKKAJI: J3.732J
///
ENTRY       C06269                      Compound
NAME        Arsenic;
            As
DBLINKS     CAS: 7440-38-2
            PubChem: 8507
            ChEBI: 27563
            NIKKAJI: J3.100C
///
ENTRY       C06272                      Compound
NAME        Gal-beta1->3GalNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer;
            Ceramidetetrasaccharide (beta1->3);
            Ceramidetetrahexoside (beta 1->3);
            Paragloboside (beta 1->3)
FORMULA     C45H79N2O23R
REMARK      Same as: G01469
DBLINKS     PubChem: 8510
ATOM        71
            1   C1y C    15.0154  -18.6956
            2   C1y C    15.0154  -17.2888
            3   C1y C    13.8123  -19.4033
            4   N1b N    16.2188  -19.4033
            5   O2a O    16.2188  -16.5898
            6   O2x O    13.8123  -16.5898
            7   O2a O    13.7946  -20.7924
            8   C1y C    12.5912  -18.6956
            9   C5a C    16.2565  -20.8014
            10  C1y C    16.2365  -15.1830
            11  C1y C    12.5912  -17.2888
            12  C1y C    12.6000  -21.5003
            13  O1a O    11.3791  -19.3855
            14  C1a C    14.9977  -21.4913
            15  O5a O    17.4219  -21.5003
            16  C1y C    17.4486  -14.4751
            17  C1y C    15.0154  -14.4751
            18  C1b C    11.3791  -16.5898
            19  O2x O    11.3791  -20.8014
            20  C1y C    12.6000  -22.9072
            21  C1y C    17.4486  -13.0772
            22  O1a O    18.6607  -15.1830
            23  C1y C    15.0154  -13.0772
            24  O1a O    13.8033  -15.1742
            25  O1a O    11.3702  -15.1920
            26  C1y C    10.1670  -21.5003
            27  C1y C    11.3791  -23.6148
            28  O1a O    13.7946  -23.6148
            29  O2a O    18.6607  -12.3695
            30  O2x O    16.2365  -12.3783
            31  C1b C    13.8033  -12.3783
            32  C1y C    10.1670  -22.9072
            33  C1b C     8.9460  -20.8014
            34  O1a O    11.3702  -25.0127
            35  C1y C    19.8728  -11.6703
            36  O1a O    13.7946  -10.9714
            37  O1a O     8.9460  -23.6061
            38  O1a O     8.9372  -19.4033
            39  C1y C    19.8728  -10.2638
            40  C1y C    21.0939  -12.3783
            41  O2x O    21.0939   -9.5648
            42  C1b C    18.6607   -9.5648
            43  C1y C    22.3060  -11.6703
            44  O1a O    21.0762  -13.7761
            45  C1y C    22.3060  -10.2638
            46  O1a O    18.6520   -8.1667
            47  O1a O    23.5004  -12.3783
            48  O2a O    23.5004   -9.5648
            49  C1b C    24.7125  -10.2548
            50  C1c C    25.8779   -9.5648
            51  C1c C    25.9159   -8.1580
            52  N1b N    27.1370  -10.2548
            53  C2b C    24.7504   -7.4501
            54  O1a O    27.1280   -7.4413
            55  C5a C    28.3491   -9.5558
            56  C2b C    24.7125   -6.0522
            57  O5a O    28.3111   -8.1490
            58  R   R    29.5612  -10.2548
            59  C1b C    25.9246   -5.3533
            60  C1b C    27.1280   -6.0522
            61  C1b C    28.3401   -5.3533
            62  C1b C    29.5522   -6.0522
            63  C1b C    30.7645   -5.3533
            64  C1b C    31.9589   -6.0522
            65  C1b C    33.1710   -5.3533
            66  C1b C    34.3831   -6.0522
            67  C1b C    35.5952   -5.3533
            68  C1b C    36.7986   -6.0522
            69  C1b C    38.0107   -5.3533
            70  C1b C    39.2318   -6.0432
            71  C1a C    40.4349   -5.3443
BOND        74
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 1
            9    10   5 1 #Up
            10    6  11 1
            11   12   7 1 #Up
            12    8  13 1 #Up
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   10  17 1
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1
            20   16  21 1
            21   16  22 1 #Down
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1
            25   19  26 1
            26   20  27 1
            27   20  28 1 #Down
            28   21  29 1 #Up
            29   21  30 1
            30   23  31 1 #Up
            31   26  32 1
            32   26  33 1 #Up
            33   27  34 1 #Up
            34   35  29 1 #Down
            35   31  36 1
            36   32  37 1 #Up
            37   33  38 1
            38   35  39 1
            39   35  40 1
            40   39  41 1
            41   39  42 1 #Up
            42   40  43 1
            43   40  44 1 #Up
            44   41  45 1
            45   42  46 1
            46   43  47 1 #Down
            47   45  48 1 #Up
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   50  52 1
            52   51  53 1
            53   51  54 1
            54   52  55 1
            55   53  56 2
            56   55  57 2
            57   55  58 1
            58   56  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   70  71 1
            71    8  11 1
            72   23  30 1
            73   27  32 1
            74   43  45 1
///
ENTRY       C06273                      Compound
NAME        Gal-beta1->4GalNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer;
            Ceramidetetrasaccharide (beta 1->4);
            Ceramidetetrahexoside (beta 1->4);
            Paragloboside (beta 1->4)
FORMULA     C45H79N2O23R
REMARK      Same as: G01184
DBLINKS     PubChem: 8511
            ChEBI: 27885
ATOM        71
            1   C1y C    16.2378  -17.9797
            2   C1y C    16.2378  -19.3904
            3   O2a O    17.4387  -17.2743
            4   O2x O    15.0271  -17.2840
            5   C1y C    15.0271  -20.0955
            6   N1b N    17.4387  -20.0955
            7   C1y C    17.4577  -15.8733
            8   C1y C    13.8075  -17.9797
            9   C1y C    13.8075  -19.3904
            10  O1a O    15.0083  -21.4871
            11  C1y C    18.6680  -15.1683
            12  C1y C    16.2378  -15.1683
            13  C1b C    12.5875  -17.2840
            14  O2a O    12.5969  -20.0764
            15  C1y C    18.6680  -13.7576
            16  O1a O    19.8784  -15.8733
            17  C1y C    16.2378  -13.7576
            18  O1a O    15.0177  -15.8639
            19  O1a O    12.5778  -15.8830
            20  C1y C    11.3962  -20.7818
            21  O2a O    19.8784  -13.0525
            22  O2x O    17.4577  -13.0619
            23  C1b C    15.0177  -13.0619
            24  O2x O    10.1855  -20.0861
            25  C1y C    11.3962  -22.1925
            26  C1y C    21.0890  -12.3566
            27  O1a O    15.0083  -11.6609
            28  C1y C     8.9656  -20.7818
            29  C1y C    10.1855  -22.8975
            30  O1a O    12.5969  -22.8975
            31  C1y C    21.0890  -10.9555
            32  C1y C    22.3086  -13.0619
            33  C1y C     8.9656  -22.1925
            34  C1b C     7.7459  -20.0861
            35  O1a O    10.1665  -24.2985
            36  O2x O    22.3086  -10.2597
            37  C1b C    19.8784  -10.2597
            38  C1y C    23.5287  -12.3566
            39  O1a O    22.2993  -14.4723
            40  O1a O     7.7459  -22.8881
            41  O1a O     7.7362  -18.6850
            42  C1y C    23.5287  -10.9555
            43  O1a O    19.8690   -8.8493
            44  O1a O    24.7199  -13.0619
            45  O2a O    24.7199  -10.2503
            46  C1b C    25.9305  -10.9461
            47  C1c C    27.1408  -10.2503
            48  C1c C    27.1408   -8.8396
            49  N1b N    28.3608  -10.9364
            50  C2b C    25.9305   -8.1343
            51  O1a O    28.3511   -8.1250
            52  C5a C    29.5711  -10.2407
            53  C2b C    25.9305   -6.7333
            54  O5a O    29.5808   -8.8396
            55  R   R    30.7814  -10.9364
            56  C1b C    27.1408   -6.0377
            57  C1b C    28.3511   -6.7333
            58  C1b C    29.5617   -6.0377
            59  C1b C    30.7720   -6.7333
            60  C1b C    31.9824   -6.0377
            61  C1b C    33.1929   -6.7333
            62  C1b C    34.4032   -6.0377
            63  C1b C    35.6136   -6.7333
            64  C1b C    36.8242   -6.0377
            65  C1b C    38.0345   -6.7333
            66  C1b C    39.2448   -6.0377
            67  C1b C    40.4555   -6.7239
            68  C1a C    41.6658   -6.0282
            69  C5a C    17.4570  -21.4728
            70  O5a O    16.4767  -22.4532
            71  C1a C    18.7545  -22.0001
BOND        74
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Up
            13    9  14 1 #Up
            14   11  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   20  14 1 #Up
            20   15  21 1 #Up
            21   15  22 1
            22   17  23 1 #Up
            23   20  24 1
            24   20  25 1
            25   26  21 1 #Down
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   25  30 1 #Down
            30   26  31 1
            31   26  32 1
            32   28  33 1
            33   28  34 1 #Up
            34   29  35 1 #Up
            35   31  36 1
            36   31  37 1 #Up
            37   32  38 1
            38   32  39 1 #Up
            39   33  40 1 #Up
            40   34  41 1
            41   36  42 1
            42   37  43 1
            43   38  44 1 #Down
            44   42  45 1 #Up
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   47  49 1
            49   48  50 1
            50   48  51 1
            51   49  52 1
            52   50  53 2
            53   52  54 2
            54   52  55 1
            55   53  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68    8   9 1
            69   17  22 1
            70   29  33 1
            71   38  42 1
            72    6  69 1
            73   69  70 2
            74   69  71 1
///
ENTRY       C06297                      Compound
NAME        NeuGc-alpha2->8NeuGc2->3Gal-beta1->4Glc-beta1->1'Cer;
            NeuGc-alpha2->8NeuGc2->3LacCer
FORMULA     C53H90N3O31R
REMARK      Same as: G00453
DBLINKS     PubChem: 8534
ATOM        88
            1   C1z C    29.7561  -23.3561
            2   O2a O    27.3330  -20.9786
            3   O2x O    29.7561  -24.7277
            4   C1x C    30.8991  -22.6703
            5   C6a C    28.5674  -23.6761
            6   C1y C    27.3330  -19.7442
            7   C1y C    30.9449  -25.3678
            8   C1y C    32.0878  -23.3561
            9   C1y C    26.1899  -19.0584
            10  C1y C    28.5216  -19.0584
            11  C1y C    32.0878  -24.6820
            12  C1c C    30.9449  -26.7394
            13  O1a O    33.2308  -22.6703
            14  C1y C    26.1899  -17.6868
            15  O1a O    25.0013  -19.6985
            16  C1y C    28.5216  -17.6868
            17  O1a O    29.6647  -19.7442
            18  N1b N    33.2308  -25.3678
            19  C1c C    29.8018  -27.3795
            20  O1a O    32.1335  -27.3795
            21  O2x O    27.3330  -17.0467
            22  C1b C    25.0013  -17.0467
            23  O2a O    29.6647  -17.0467
            24  C5a C    34.4195  -24.6820
            25  O2a O    28.6588  -26.7394
            26  C1b C    29.8018  -28.7054
            27  C1y C    30.8077  -16.3609
            28  O5a O    34.4195  -23.3103
            29  C1b C    35.5625  -25.3221
            30  C1z C    25.4127  -28.7054
            31  O1a O    28.6588  -29.3912
            32  C1y C    30.8077  -15.0351
            33  C1y C    31.9964  -17.0467
            34  O2x O    31.9964  -14.3493
            35  C1b C    29.6647  -14.3493
            36  C1y C    33.1394  -16.3609
            37  O1a O    31.9506  -18.3726
            38  C1y C    33.1394  -15.0351
            39  O1a O    34.3281  -17.0467
            40  O2a O    34.3281  -14.3493
            41  C1b C    35.5168  -15.0351
            42  C1c C    36.6598  -14.3035
            43  C1c C    37.8485  -14.9893
            44  N1b N    36.6598  -12.9777
            45  C2b C    39.0373  -14.3035
            46  O1a O    37.8942  -16.4067
            47  C5a C    37.8028  -12.2461
            48  C2b C    40.2259  -14.9893
            49  O5a O    37.8028  -10.9203
            50  R   R    38.9915  -12.9319
            51  C1b C    41.4146  -14.2578
            52  C1b C    42.6034  -14.9436
            53  C1b C    43.7921  -14.2578
            54  C1b C    44.9808  -14.8979
            55  C1b C    46.1696  -14.2121
            56  C1b C    47.3582  -14.8979
            57  C1b C    48.5469  -14.2121
            58  C1b C    49.7357  -14.8522
            59  C1b C    50.9244  -14.1664
            60  C1b C    52.1131  -14.8522
            61  C1b C    53.3018  -14.1664
            62  C1b C    54.4905  -14.8064
            63  C1a C    55.6792  -14.1206
            64  O6a O    27.6073  -22.7160
            65  O6a O    28.2017  -25.0021
            66  O2x O    24.0868  -28.7054
            67  C1x C    26.0985  -29.8484
            68  C1y C    23.4010  -29.8941
            69  C1y C    25.4585  -31.0371
            70  C1y C    24.0868  -31.0371
            71  O1a O    26.0985  -32.1801
            72  C1c C    21.9837  -29.8941
            73  C1c C    21.2979  -28.7054
            74  C1b C    19.8805  -28.7054
            75  O1a O    19.1491  -27.5167
            76  O1a O    21.2979  -31.1742
            77  O1a O    21.9379  -27.4709
            78  N1b N    23.4010  -32.2258
            79  C5a C    24.0868  -33.4602
            80  C1b C    23.4010  -34.6490
            81  O5a O    25.4585  -33.4602
            82  C6a C    25.4127  -27.3338
            83  O6a O    26.5558  -26.6480
            84  O6a O    24.1783  -26.6480
            85  O1a O    28.4655  -15.0150
            86  O1a O    23.8342  -17.7674
            87  O1a O    24.3909  -35.6389
            88  O1a O    36.7749  -24.6221
BOND        91
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   16  23 1 #Up
            23   18  24 1
            24   19  25 1 #Up
            25   19  26 1
            26   27  23 1 #Down
            27   24  28 2
            28   24  29 1
            29   30  25 1 #Down
            30   26  31 1
            31   27  32 1
            32   27  33 1
            33   32  34 1
            34   32  35 1 #Up
            35   33  36 1
            36   33  37 1 #Up
            37   34  38 1
            38   36  39 1 #Down
            39   38  40 1 #Up
            40    8  11 1
            41   16  21 1
            42   36  38 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   42  44 1 #Down
            47   43  45 1
            48   43  46 1 #Up
            49   44  47 1
            50   45  48 2
            51   47  49 2
            52   47  50 1
            53   48  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   58  59 1
            62   59  60 1
            63   60  61 1
            64   61  62 1
            65   62  63 1
            66    5  64 1
            67    5  65 2
            68   30  66 1
            69   30  67 1
            70   66  68 1
            71   67  69 1
            72   68  70 1
            73   69  71 1 #Down
            74   69  70 1
            75   68  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79   72  76 1 #Down
            80   73  77 1 #Up
            81   70  78 1 #Up
            82   78  79 1
            83   79  80 1
            84   79  81 2
            85   30  82 1 #Up
            86   82  83 1
            87   82  84 2
            88   35  85 1
            89   22  86 1
            90   80  87 1
            91   29  88 1
///
ENTRY       C06299                      Compound
NAME        NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3LacCer;
            NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3Gal-beta1->4Glc-beta1->1'Cer
FORMULA     C64H107N4O37R
REMARK      Same as: G00118
DBLINKS     PubChem: 8536
ATOM        106
            1   O2a O    29.4104  -22.9454
            2   C1y C    29.4104  -21.6835
            3   C1y C    28.2887  -20.9825
            4   C1y C    30.6254  -20.9825
            5   C1y C    28.2887  -19.5806
            6   O1a O    27.0737  -21.6368
            7   C1y C    30.6254  -19.5806
            8   O1a O    31.7938  -21.6835
            9   O2x O    29.4104  -18.9262
            10  C1b C    27.0737  -18.9262
            11  O2a O    31.7938  -18.9262
            12  C1y C    32.9622  -18.2253
            13  C1y C    32.9622  -16.9167
            14  C1y C    34.1772  -18.9262
            15  O2x O    34.1772  -16.2156
            16  C1b C    31.7938  -16.2156
            17  C1y C    35.3456  -18.2253
            18  O1a O    34.1304  -20.2815
            19  C1y C    35.3456  -16.9167
            20  O1a O    36.5606  -18.9262
            21  O2a O    36.5606  -16.2156
            22  C1b C    37.7757  -16.9167
            23  C1c C    38.8973  -16.1690
            24  C1c C    40.1125  -16.8701
            25  N1b N    38.8973  -14.8137
            26  C2b C    41.3275  -16.1690
            27  O1a O    40.1592  -18.2720
            28  C5a C    40.0657  -14.0660
            29  C2b C    42.5425  -16.8701
            30  O5a O    40.0657  -12.7106
            31  R   R    41.2807  -14.7670
            32  C1b C    43.7577  -16.1222
            33  C1b C    44.9727  -16.8233
            34  C1b C    46.1878  -16.1222
            35  C1b C    47.4029  -16.7765
            36  C1b C    48.5712  -16.0754
            37  C1b C    49.7863  -16.7765
            38  C1b C    51.0014  -16.0754
            39  C1b C    52.2165  -16.7299
            40  C1b C    53.4316  -16.0288
            41  C1b C    54.6467  -16.7299
            42  C1b C    55.8617  -16.0288
            43  C1b C    57.0769  -16.6831
            44  C1a C    58.2451  -15.9820
            45  O1a O    30.5787  -16.8701
            46  O1a O    25.8585  -19.6741
            47  C1z C    30.6307  -24.2840
            48  O2x O    30.6305  -25.7085
            49  C1y C    31.8506  -26.4133
            50  C1y C    33.0711  -25.7089
            51  C1y C    33.0713  -24.2844
            52  C1x C    31.8511  -23.5797
            53  O1a O    34.2916  -23.5799
            54  N1b N    34.2914  -26.4135
            55  C1c C    31.8506  -27.8224
            56  C1c C    30.6303  -28.5269
            57  C1b C    30.6303  -29.9360
            58  O1a O    29.4100  -30.6406
            59  O2a O    29.4100  -27.8224
            60  O1a O    33.0709  -28.5269
            61  C5a C    35.6525  -26.0488
            62  O5a O    35.6525  -24.6397
            63  C1a C    36.8727  -26.7534
            64  C6a C    29.1990  -24.3545
            65  O6a O    27.9787  -23.6499
            66  O6a O    29.1286  -25.5522
            67  C1z C    27.6261  -28.5269
            68  O2x O    26.4034  -27.8210
            69  C1y C    25.1830  -28.5255
            70  C1y C    25.1830  -29.9346
            71  C1y C    26.4057  -30.6406
            72  C1x C    27.6261  -29.9360
            73  C6a C    27.6261  -27.1178
            74  O6a O    28.6350  -26.4837
            75  O6a O    26.4058  -26.4133
            76  O1a O    26.4057  -32.0497
            77  N1b N    23.9627  -30.6392
            78  C5a C    23.9627  -32.0483
            79  C1a C    22.7423  -32.7528
            80  O5a O    25.1830  -32.7528
            81  C1c C    23.9627  -27.8210
            82  O1a O    22.7423  -28.5255
            83  C1c C    23.9627  -26.4119
            84  C1b C    25.1830  -25.7073
            85  O1a O    25.1830  -24.2982
            86  O2a O    22.7424  -25.7073
            87  C1z C    21.5221  -26.4119
            88  O2x O    20.2809  -25.6950
            89  C1y C    19.0606  -26.3993
            90  C1y C    19.0603  -27.8084
            91  C1y C    20.3014  -28.5253
            92  C1x C    21.5219  -27.8210
            93  O1a O    20.3014  -29.9344
            94  N1b N    17.8400  -28.5129
            95  C1c C    17.8402  -25.6947
            96  C1c C    17.8402  -24.2856
            97  O1a O    19.0606  -23.5811
            98  C1b C    16.6199  -23.5811
            99  O1a O    16.6199  -22.1720
            100 O1a O    16.6199  -26.3993
            101 C6a C    21.8868  -25.0508
            102 O6a O    23.1071  -24.3462
            103 O6a O    20.8904  -24.2658
            104 C5a C    17.8400  -29.9220
            105 C1a C    16.6196  -30.6266
            106 O5a O    19.0603  -30.6266
BOND        110
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11   12  11 1 #Down
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Up
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   17  20 1 #Down
            20   19  21 1 #Up
            21    7   9 1
            22   17  19 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   23  25 1 #Down
            27   24  26 1
            28   24  27 1 #Up
            29   25  28 1
            30   26  29 2
            31   28  30 2
            32   28  31 1
            33   29  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   16  45 1
            47   10  46 1
            48   47   1 1 #Down
            49   47  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   47  52 1
            55   51  53 1 #Down
            56   50  54 1 #Up
            57   49  55 1
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   56  59 1 #Up
            62   55  60 1 #Down
            63   54  61 1
            64   61  62 2
            65   61  63 1
            66   47  64 1 #Up
            67   64  65 2
            68   64  66 1
            69   67  59 1 #Down
            70   67  68 1
            71   68  69 1
            72   69  70 1
            73   70  71 1
            74   71  72 1
            75   67  72 1
            76   67  73 1 #Up
            77   73  74 2
            78   73  75 1
            79   71  76 1 #Down
            80   70  77 1 #Up
            81   77  78 1
            82   78  79 1
            83   78  80 2
            84   69  81 1
            85   81  82 1 #Down
            86   81  83 1
            87   83  84 1
            88   84  85 1
            89   83  86 1 #Down
            90   87  86 1 #Down
            91   87  88 1
            92   88  89 1
            93   89  90 1
            94   90  91 1
            95   91  92 1
            96   87  92 1
            97   91  93 1 #Down
            98   90  94 1 #Up
            99   89  95 1
            100  95  96 1
            101  96  97 1 #Up
            102  96  98 1
            103  98  99 1
            104  95 100 1 #Down
            105  87 101 1 #Up
            106 101 102 2
            107 101 103 1
            108  94 104 1
            109 104 105 1
            110 104 106 2
///
ENTRY       C06300                      Compound
NAME        NeuGc-alpha2->8NeuGc-alpha2->8NeuGc2->3LacCer;
            NeuGc-alpha2->8NeuGc-alpha2->8NeuGc2->3Gal-beta1->4Glc-beta1->1'Cer
FORMULA     C64H107N4O40R
DBLINKS     PubChem: 8537
ATOM        109
            1   O2a O    29.4101  -22.9452
            2   C1y C    29.4101  -21.6833
            3   C1y C    28.2884  -20.9824
            4   C1y C    30.6251  -20.9824
            5   C1y C    28.2884  -19.5805
            6   O1a O    27.0734  -21.6366
            7   C1y C    30.6251  -19.5805
            8   O1a O    31.7935  -21.6833
            9   O2x O    29.4101  -18.9261
            10  C1b C    27.0734  -18.9261
            11  O2a O    31.7935  -18.9261
            12  C1y C    32.9619  -18.2252
            13  C1y C    32.9619  -16.9166
            14  C1y C    34.1769  -18.9261
            15  O2x O    34.1769  -16.2155
            16  C1b C    31.7935  -16.2155
            17  C1y C    35.3453  -18.2252
            18  O1a O    34.1301  -20.2814
            19  C1y C    35.3453  -16.9166
            20  O1a O    36.5602  -18.9261
            21  O2a O    36.5602  -16.2155
            22  C1b C    37.7753  -16.9166
            23  C1c C    38.8969  -16.1689
            24  C1c C    40.1121  -16.8700
            25  N1b N    38.8969  -14.8136
            26  C2b C    41.3271  -16.1689
            27  O1a O    40.1588  -18.2719
            28  C5a C    40.0653  -14.0659
            29  C2b C    42.5421  -16.8700
            30  O5a O    40.0653  -12.7105
            31  R   R    41.2803  -14.7669
            32  C1b C    43.7573  -16.1221
            33  C1b C    44.9723  -16.8232
            34  C1b C    46.1874  -16.1221
            35  C1b C    47.4025  -16.7764
            36  C1b C    48.5708  -16.0753
            37  C1b C    49.7859  -16.7764
            38  C1b C    51.0009  -16.0753
            39  C1b C    52.2160  -16.7298
            40  C1b C    53.4311  -16.0287
            41  C1b C    54.6462  -16.7298
            42  C1b C    55.8612  -16.0287
            43  C1b C    57.0764  -16.6830
            44  C1a C    58.2446  -15.9819
            45  O1a O    30.5784  -16.8700
            46  O1a O    25.8583  -19.6740
            47  C1z C    30.6304  -24.2838
            48  O2x O    30.6302  -25.7083
            49  C1y C    31.8503  -26.4130
            50  C1y C    33.0708  -25.7087
            51  C1y C    33.0710  -24.2842
            52  C1x C    31.8508  -23.5795
            53  O1a O    34.2913  -23.5797
            54  N1b N    34.2911  -26.4132
            55  C1c C    31.8503  -27.8221
            56  C1c C    30.6300  -28.5266
            57  C1b C    30.6300  -29.9357
            58  O1a O    29.4097  -30.6403
            59  O2a O    29.4097  -27.8221
            60  O1a O    33.0706  -28.5266
            61  C5a C    35.6522  -26.0485
            62  O5a O    35.6522  -24.6395
            63  C1b C    36.8723  -26.7531
            64  C6a C    29.1987  -24.3543
            65  O6a O    27.9784  -23.6497
            66  O6a O    29.1283  -25.5520
            67  C1z C    27.6258  -28.5266
            68  O2x O    26.4031  -27.8207
            69  C1y C    25.1828  -28.5252
            70  C1y C    25.1828  -29.9343
            71  C1y C    26.4054  -30.6403
            72  C1x C    27.6258  -29.9357
            73  C6a C    27.6258  -27.1175
            74  O6a O    28.6347  -26.4834
            75  O6a O    26.4055  -26.4130
            76  O1a O    26.4054  -32.0494
            77  N1b N    23.9625  -30.6389
            78  C5a C    23.9625  -32.0480
            79  C1b C    22.7421  -32.7525
            80  O5a O    25.1828  -32.7525
            81  C1c C    23.9625  -27.8207
            82  O1a O    22.7421  -28.5252
            83  C1c C    23.9625  -26.4116
            84  C1b C    25.1828  -25.7071
            85  O1a O    25.1828  -24.2980
            86  O2a O    22.7422  -25.7071
            87  C1z C    21.5219  -26.4116
            88  O2x O    20.2808  -25.6948
            89  C1y C    19.0605  -26.3990
            90  C1y C    19.0602  -27.8081
            91  C1y C    20.3013  -28.5250
            92  C1x C    21.5217  -27.8207
            93  O1a O    20.3013  -29.9341
            94  N1b N    17.8399  -28.5126
            95  C1c C    17.8401  -25.6945
            96  C1c C    17.8401  -24.2854
            97  O1a O    19.0605  -23.5809
            98  C1b C    16.6198  -23.5809
            99  O1a O    16.6198  -22.1718
            100 O1a O    16.6198  -26.3990
            101 C6a C    21.8866  -25.0506
            102 O6a O    23.1069  -24.3460
            103 O6a O    20.8903  -24.2656
            104 C5a C    17.8399  -29.9217
            105 C1b C    16.6195  -30.6263
            106 O5a O    19.0602  -30.6263
            107 O1a O    16.6195  -32.0263
            108 O1a O    22.7421  -34.1525
            109 O1a O    36.8723  -28.1531
BOND        113
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11   12  11 1 #Down
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Up
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   17  20 1 #Down
            20   19  21 1 #Up
            21    7   9 1
            22   17  19 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   23  25 1 #Down
            27   24  26 1
            28   24  27 1 #Up
            29   25  28 1
            30   26  29 2
            31   28  30 2
            32   28  31 1
            33   29  32 1
            34   32  33 1
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 1
            42   40  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   16  45 1
            47   10  46 1
            48   47   1 1 #Down
            49   47  48 1
            50   48  49 1
            51   49  50 1
            52   50  51 1
            53   51  52 1
            54   47  52 1
            55   51  53 1 #Down
            56   50  54 1 #Up
            57   49  55 1
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   56  59 1 #Up
            62   55  60 1 #Down
            63   54  61 1
            64   61  62 2
            65   61  63 1
            66   47  64 1 #Up
            67   64  65 2
            68   64  66 1
            69   67  59 1 #Down
            70   67  68 1
            71   68  69 1
            72   69  70 1
            73   70  71 1
            74   71  72 1
            75   67  72 1
            76   67  73 1 #Up
            77   73  74 2
            78   73  75 1
            79   71  76 1 #Down
            80   70  77 1 #Up
            81   77  78 1
            82   78  79 1
            83   78  80 2
            84   69  81 1
            85   81  82 1 #Down
            86   81  83 1
            87   83  84 1
            88   84  85 1
            89   83  86 1 #Down
            90   87  86 1 #Down
            91   87  88 1
            92   88  89 1
            93   89  90 1
            94   90  91 1
            95   91  92 1
            96   87  92 1
            97   91  93 1 #Down
            98   90  94 1 #Up
            99   89  95 1
            100  95  96 1
            101  96  97 1 #Up
            102  96  98 1
            103  98  99 1
            104  95 100 1 #Down
            105  87 101 1 #Up
            106 101 102 2
            107 101 103 1
            108  94 104 1
            109 104 105 1
            110 104 106 2
            111 105 107 1
            112  79 108 1
            113  63 109 1
///
ENTRY       C06302                      Compound
NAME        GalNAc-beta1->4(NeuGc-alpha2->8NeuGc2->3)LacCer;
            GalNAc-beta1->4(NeuGc-alpha2->8NeuGc2->3)Gal-beta1->4Glc-beta1-
            >1'Cer
FORMULA     C61H103N4O36R
DBLINKS     PubChem: 8539
ATOM        102
            1   C1z C    29.7561  -23.3561
            2   O2a O    27.3330  -20.9786
            3   O2x O    29.7561  -24.7277
            4   C1x C    30.8991  -22.6703
            5   C6a C    28.5674  -23.6761
            6   C1y C    27.3330  -19.7442
            7   C1y C    30.9449  -25.3678
            8   C1y C    32.0878  -23.3561
            9   C1y C    26.1899  -19.0584
            10  C1y C    28.5216  -19.0584
            11  C1y C    32.0878  -24.6820
            12  C1c C    30.9449  -26.7394
            13  O1a O    33.2308  -22.6703
            14  C1y C    26.1899  -17.6868
            15  O2a O    25.0013  -19.6985
            16  C1y C    28.5216  -17.6868
            17  O1a O    29.6647  -19.7442
            18  N1b N    33.2308  -25.3678
            19  C1c C    29.8018  -27.3795
            20  O1a O    32.1335  -27.3795
            21  O2x O    27.3330  -17.0467
            22  C1b C    25.0013  -17.0467
            23  C1y C    23.8125  -20.4300
            24  O2a O    29.6647  -17.0467
            25  C5a C    34.4195  -24.6820
            26  O2a O    28.6588  -26.7394
            27  C1b C    29.8018  -28.7054
            28  C1y C    23.8125  -21.8015
            29  O2x O    22.6237  -19.7442
            30  C1y C    30.8077  -16.3609
            31  O5a O    34.4195  -23.3103
            32  C1b C    35.5625  -25.3221
            33  C1z C    25.4127  -28.7054
            34  O1a O    28.6588  -29.3912
            35  C1y C    22.6237  -22.4873
            36  N1b N    25.0013  -22.4873
            37  C1y C    21.4350  -20.4300
            38  C1y C    30.8077  -15.0351
            39  C1y C    31.9964  -17.0467
            40  C1y C    21.4350  -21.8015
            41  O1a O    22.6237  -23.8133
            42  C5a C    25.0013  -23.8589
            43  C1b C    20.2463  -19.7899
            44  O2x O    31.9964  -14.3493
            45  C1b C    29.6647  -14.3493
            46  C1y C    33.1394  -16.3609
            47  O1a O    31.9506  -18.3726
            48  O1a O    20.2463  -22.4873
            49  C1a C    26.1899  -24.5448
            50  O5a O    23.8125  -24.5448
            51  C1y C    33.1394  -15.0351
            52  O1a O    34.3281  -17.0467
            53  O2a O    34.3281  -14.3493
            54  C1b C    35.5168  -15.0351
            55  C1c C    36.6598  -14.3035
            56  C1c C    37.8485  -14.9893
            57  N1b N    36.6598  -12.9777
            58  C2b C    39.0373  -14.3035
            59  O1a O    37.8942  -16.4067
            60  C5a C    37.8028  -12.2461
            61  C2b C    40.2259  -14.9893
            62  O5a O    37.8028  -10.9203
            63  R   R    38.9915  -12.9319
            64  C1b C    41.4146  -14.2578
            65  C1b C    42.6034  -14.9436
            66  C1b C    43.7921  -14.2578
            67  C1b C    44.9808  -14.8979
            68  C1b C    46.1696  -14.2121
            69  C1b C    47.3582  -14.8979
            70  C1b C    48.5469  -14.2121
            71  C1b C    49.7357  -14.8522
            72  C1b C    50.9244  -14.1664
            73  C1b C    52.1131  -14.8522
            74  C1b C    53.3018  -14.1664
            75  C1b C    54.4905  -14.8064
            76  C1a C    55.6792  -14.1206
            77  O6a O    27.6073  -22.7160
            78  O6a O    28.2017  -25.0021
            79  O2x O    24.0868  -28.7054
            80  C1x C    26.0985  -29.8484
            81  C1y C    23.4010  -29.8941
            82  C1y C    25.4585  -31.0371
            83  C1y C    24.0868  -31.0371
            84  O1a O    26.0985  -32.1801
            85  C1c C    21.9837  -29.8941
            86  C1c C    21.2979  -28.7054
            87  C1b C    19.8805  -28.7054
            88  O1a O    19.1491  -27.5167
            89  O1a O    21.2979  -31.1742
            90  O1a O    21.9379  -27.4709
            91  N1b N    23.4010  -32.2258
            92  C5a C    24.0868  -33.4602
            93  C1b C    23.4010  -34.6490
            94  O5a O    25.4585  -33.4602
            95  C6a C    25.4127  -27.3338
            96  O6a O    26.5558  -26.6480
            97  O6a O    24.1783  -26.6480
            98  O1a O    28.4655  -15.0150
            99  O1a O    23.8342  -17.7674
            100 O1a O    19.0793  -20.5106
            101 O1a O    35.5625  -26.7221
            102 O1a O    24.1010  -35.8614
BOND        106
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   33  26 1 #Down
            33   27  34 1
            34   28  35 1
            35   28  36 1 #Down
            36   29  37 1
            37   30  38 1
            38   30  39 1
            39   35  40 1
            40   35  41 1 #Up
            41   36  42 1
            42   37  43 1 #Up
            43   38  44 1
            44   38  45 1 #Up
            45   39  46 1
            46   39  47 1 #Up
            47   40  48 1 #Up
            48   42  49 1
            49   42  50 2
            50   44  51 1
            51   46  52 1 #Down
            52   51  53 1 #Up
            53    8  11 1
            54   16  21 1
            55   37  40 1
            56   46  51 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   55  57 1 #Down
            61   56  58 1
            62   56  59 1 #Up
            63   57  60 1
            64   58  61 2
            65   60  62 2
            66   60  63 1
            67   61  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79   75  76 1
            80    5  77 1
            81    5  78 2
            82   33  79 1
            83   33  80 1
            84   79  81 1
            85   80  82 1
            86   81  83 1
            87   82  84 1 #Down
            88   82  83 1
            89   81  85 1
            90   85  86 1
            91   86  87 1
            92   87  88 1
            93   85  89 1 #Down
            94   86  90 1 #Up
            95   83  91 1 #Up
            96   91  92 1
            97   92  93 1
            98   92  94 2
            99   33  95 1 #Up
            100  95  96 1
            101  95  97 2
            102  45  98 1
            103  22  99 1
            104  43 100 1
            105  32 101 1
            106  93 102 1
///
ENTRY       C06304                      Compound
NAME        (+)-Comphene;
            (+)-Camphene
FORMULA     C10H16
MASS        136.1252
REMARK
PATHWAY     map01062  Biosynthesis of terpenoids and steroids
DBLINKS     CAS: 5794-03-6
            PubChem: 8540
            ChEBI: 20
            LIPIDMAPS: LMPR0102120011
            KNApSAcK: C00000818
            3DMET: B02000
            NIKKAJI: J39.021F
ATOM        10
            1   C1y C    23.5981  -20.3017
            2   C1z C    24.8346  -19.6994
            3   C1x C    23.2265  -18.9370
            4   C1x C    22.3807  -19.6994
            5   C2y C    24.8346  -18.2836
            6   C1a C    25.8212  -20.8261
            7   C1a C    26.1736  -19.6446
            8   C1y C    23.6109  -17.5788
            9   C1x C    22.3807  -18.2836
            10  C2a C    26.0391  -17.5788
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Up
            8     4   9 1
            9     5  10 2
            10    5   8 1
            11    8   9 1
///
ENTRY       C06305                      Compound
NAME        (-)-Comphene;
            (-)-Camphene
FORMULA     C10H16
MASS        136.1252
REMARK
DBLINKS     PubChem: 8541
            ChEBI: 89
            3DMET: B02001
            NIKKAJI: J39.022D
ATOM        10
            1   C1y C    24.9697  -20.3021
            2   C1z C    23.7522  -19.6995
            3   C1x C    24.5980  -18.9370
            4   C1x C    26.2068  -19.6995
            5   C2y C    23.7522  -18.2833
            6   C1a C    22.7651  -20.7501
            7   C1a C    22.4062  -19.7021
            8   C1y C    24.9826  -17.5784
            9   C1x C    26.2068  -18.2833
            10  C2a C    22.5473  -17.5847
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Up
            8     4   9 1
            9     5  10 2
            10    5   8 1
            11    8   9 1
///
ENTRY       C06306                      Compound
NAME        (+)-alpha-Pinene;
            (1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
FORMULA     C10H16
MASS        136.1252
REMARK
DBLINKS     CAS: 7785-70-8
            PubChem: 8542
            ChEBI: 28261
            LIPIDMAPS: LMPR0102120012
            PDB-CCD: TMH
            3DMET: B02002
            NIKKAJI: J95.399G
ATOM        10
            1   C1y C     0.3966    0.3552
            2   C1z C     0.3966   -0.4000
            3   C1x C    -0.2655   -0.0207
            4   C2y C    -0.2586    0.7345
            5   C1y C    -0.2586   -0.7759
            6   C1a C     1.1483   -0.4000
            7   C1a C     0.9241   -0.9345
            8   C2x C    -0.9069    0.3552
            9   C1a C    -0.2655    1.4862
            10  C1x C    -0.9069   -0.4000
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5   3 1 #Up
            11    8  10 1
///
ENTRY       C06307                      Compound
NAME        (-)-beta-Pinene;
            (1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
FORMULA     C10H16
MASS        136.1252
REMARK
REACTION    R05766
PATHWAY     ko00902  Monoterpenoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.2.3.14
DBLINKS     CAS: 18172-67-3
            PubChem: 8543
            ChEBI: 28359
            LIPIDMAPS: LMPR0102120013
            KNApSAcK: C00000806
            3DMET: B02003
            NIKKAJI: J108.666I
ATOM        10
            1   C1y C    -0.3931    0.3724
            2   C1z C    -0.3931   -0.3828
            3   C1x C     0.2517   -0.0034
            4   C2y C     0.2552    0.7517
            5   C1y C     0.2552   -0.7552
            6   C1a C    -0.9276   -0.9103
            7   C1a C    -1.1172   -0.5724
            8   C1x C     0.9103    0.3724
            9   C2a C     0.2483    1.5069
            10  C1x C     0.9103   -0.3828
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5   3 1 #Up
            11    8  10 1
///
ENTRY       C06308                      Compound
NAME        (-)-alpha-Pinene;
            (1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
FORMULA     C10H16
MASS        136.1252
REMARK
REACTION    R05765
PATHWAY     ko00902  Monoterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.2.3.14
DBLINKS     CAS: 7785-26-4
            PubChem: 8544
            ChEBI: 28660
            3DMET: B02004
            NIKKAJI: J95.400D
ATOM        10
            1   C1y C    -0.3931    0.3724
            2   C1z C    -0.3931   -0.3828
            3   C1x C     0.2517   -0.0034
            4   C2y C     0.2552    0.7517
            5   C1y C     0.2552   -0.7552
            6   C1a C    -0.9276   -0.9103
            7   C1a C    -1.1172   -0.5724
            8   C2x C     0.9103    0.3724
            9   C1a C     0.2483    1.5069
            10  C1x C     0.9103   -0.3828
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5   3 1 #Up
            11    8  10 1
///
ENTRY       C06309                      Compound
NAME        Diplopterol;
            22-Hopanol;
            Hopan-22-ol
FORMULA     C30H52O
MASS        428.4018
REMARK
REACTION    R07323
PATHWAY     ko00100  Steroid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      5.4.99.17
DBLINKS     CAS: 1721-59-1
            PubChem: 8545
            ChEBI: 36484
            LIPIDMAPS: LMPR04000002
            3DMET: B02005
            NIKKAJI: J7.814J
ATOM        31
            1   C1y C     8.6246   -6.0984
            2   C1z C     9.3292   -6.5117
            3   C1z C     7.9207   -6.5083
            4   C1x C     8.6357   -5.2820
            5   C1z C    10.0365   -6.1053
            6   C1x C     9.3292   -7.3275
            7   C1a C     9.3147   -5.6919
            8   C1y C     7.9172   -7.3206
            9   C1x C     7.2057   -6.0908
            10  C1a C     7.9138   -5.6885
            11  C1x C     9.3395   -4.8790
            12  C1y C    10.0400   -5.2924
            13  C1x C    10.7376   -6.5152
            14  C1a C    10.0331   -6.9217
            15  C1x C     8.6177   -7.7305
            16  C1z C     7.2057   -7.7305
            17  C1x C     6.5053   -6.5083
            18  C1z C    10.7514   -4.8928
            19  C1x C    11.4380   -6.1156
            20  C1x C     6.5053   -7.3206
            21  C1a C     6.9960   -8.5116
            22  C1a C     7.4163   -8.5116
            23  C1y C    11.4415   -5.3027
            24  C1x C    10.7583   -4.0875
            25  C1a C    10.7445   -5.7092
            26  C1y C    12.1419   -4.9031
            27  C1x C    12.1488   -4.1013
            28  C1d C    12.3525   -5.6885
            29  C1a C    12.9232   -6.2626
            30  C1a C    11.9426   -6.3924
            31  O1a O    13.1371   -5.4746
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   16  21 1
            21   16  22 1
            22   18  23 1
            23   18  24 1
            24   18  25 1 #Down
            25   23  26 1
            26   24  27 1
            27   26  28 1 #Down
            28   28  29 1
            29   28  30 1
            30   28  31 1
            31    8  15 1
            32   11  12 1
            33   17  20 1
            34   19  23 1
            35   26  27 1
///
ENTRY       C06310                      Compound
NAME        Diploptene;
            22(29)-Hopene;
            Hop-22(29)-ene
FORMULA     C30H50
MASS        410.3913
REMARK
REACTION    R07322
PATHWAY     ko00100  Steroid biosynthesis
ENZYME      5.4.99.17
DBLINKS     CAS: 1615-91-4
            PubChem: 8546
            ChEBI: 4648
            3DMET: B02006
            NIKKAJI: J7.532I
ATOM        30
            1   C1y C     4.8663   -4.7255
            2   C1z C     5.5708   -5.1389
            3   C1z C     4.1589   -5.1355
            4   C1x C     4.8697   -3.9092
            5   C1z C     6.2781   -4.7324
            6   C1x C     5.5674   -5.9587
            7   C1a C     5.5564   -4.3191
            8   C1y C     4.1555   -5.9477
            9   C1x C     3.4474   -4.7221
            10  C1a C     4.1520   -4.3156
            11  C1x C     5.5811   -3.5061
            12  C1y C     6.2781   -3.9195
            13  C1x C     6.9751   -5.1424
            14  C1a C     6.2747   -5.5488
            15  C1x C     4.8594   -6.3576
            16  C1z C     3.4474   -6.3576
            17  C1x C     2.7435   -5.1355
            18  C1z C     6.9897   -3.5199
            19  C1x C     7.6797   -4.7428
            20  C1x C     2.7435   -5.9477
            21  C1a C     3.2376   -7.1388
            22  C1a C     3.6579   -7.1388
            23  C1y C     7.6832   -3.9299
            24  C1x C     6.9966   -2.7147
            25  C1a C     6.9862   -4.3363
            26  C1y C     8.3836   -3.5345
            27  C1x C     8.3905   -2.7284
            28  C2c C     8.5941   -4.3156
            29  C1a C     8.1773   -5.0230
            30  C2a C     9.3857   -4.5220
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   16  21 1
            21   16  22 1
            22   18  23 1
            23   18  24 1
            24   18  25 1 #Down
            25   23  26 1
            26   24  27 1
            27   26  28 1 #Down
            28   28  29 1
            29   28  30 2
            30    8  15 1
            31   11  12 1
            32   17  20 1
            33   19  23 1
            34   26  27 1
///
ENTRY       C06311                      Compound
NAME        Galactitol 1-phosphate;
            D-Galactitol 1-phosphate;
            L-Galactitol 6-phosphate
FORMULA     C6H15O9P
MASS        262.0454
REACTION    R05147 R05570 R05571
PATHWAY     ko00052  Galactose metabolism
            ko02060  Phosphotransferase system (PTS)
ENZYME      1.1.1.251       2.7.1.69
DBLINKS     CAS: 15664-55-8
            PubChem: 8547
            ChEBI: 28663
            3DMET: B02007
            NIKKAJI: J439.912I
ATOM        16
            1   C1c C    -0.1897   -0.5517
            2   C1c C     0.2793   -1.1828
            3   C1c C     0.2793    0.0724
            4   O1a O    -0.9724   -0.5517
            5   C1c C    -0.1586   -1.8448
            6   O1a O     1.0655   -1.1655
            7   C1b C    -0.1621    0.7276
            8   O1a O     1.0655    0.0552
            9   C1b C     0.3069   -2.5069
            10  O1a O    -0.9483   -1.8621
            11  O2b O     0.3621    1.5414
            12  O1a O    -0.1414   -3.1345
            13  P1b P    -0.1828    2.4000
            14  O1c O     0.6379    2.3862
            15  O1c O    -1.0621    2.3966
            16  O1c O    -0.1828    3.2138
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2
///
ENTRY       C06312                      Compound
NAME        L-Tagatose 6-phosphate
FORMULA     C6H13O9P
MASS        260.0297
REACTION    R05147
ENZYME      1.1.1.251
DBLINKS     CAS: 136598-66-8
            PubChem: 8548
            ChEBI: 6307
            NIKKAJI: J2.761.951G
ATOM        16
            1   C1y C     0.0276    0.3310
            2   O2x O     0.6897    0.8069
            3   C1y C     0.2897   -0.4414
            4   C1b C    -0.7448    0.5793
            5   C1z C     1.3517    0.3207
            6   C1y C     1.1103   -0.4414
            7   O1a O    -0.1793   -1.1000
            8   O2b O    -1.2345   -0.0759
            9   C1b C     1.9276    0.9000
            10  O1a O     2.1000    0.0517
            11  O1a O     1.5931   -1.1000
            12  P1b P    -2.3207   -0.0759
            13  O1a O     2.6690    0.5552
            14  O1c O    -3.0517   -0.2966
            15  O1c O    -1.9103   -0.7724
            16  O1c O    -2.3207    0.7586
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Either
            9     5  10 1
            10    6  11 1 #Down
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    5   6 1
///
ENTRY       C06313                      Compound
NAME        Biopterin;
            2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone
FORMULA     C9H11N5O3
MASS        237.0862
REACTION    R01812
ENZYME      1.5.1.33
DBLINKS     PubChem: 8549
            ChEBI: 15373
            NIKKAJI: J209.325A
ATOM        17
            1   C8y C     0.6345   -0.6414
            2   C8y C     0.6345    0.1931
            3   N5x N    -0.0862   -1.0655
            4   N5x N     1.3552   -1.0552
            5   N5x N    -0.0931    0.6069
            6   C8y C     1.3552    0.6103
            7   C8x C    -0.8138   -0.6483
            8   C8y C     2.0621   -0.6414
            9   C8y C    -0.8276    0.1862
            10  N4x N     2.0621    0.1931
            11  O5x O     1.3552    1.4310
            12  N1a N     2.7793   -1.0552
            13  C1c C    -1.5172    0.5517
            14  C1c C    -2.2207    0.1276
            15  O1a O    -1.5276    1.3724
            16  C1a C    -2.9414    0.5310
            17  O1a O    -2.2034   -0.6931
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17    7   9 1
            18    8  10 1
///
ENTRY       C06314                      Compound
NAME        Lipoxin A4;
            LXA4;
            5S,6R,15S-Trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid;
            (7E,9E,11Z,13E)-(5S,6R,15S)-5,6,15-Trihydroxyicosa-7,9,11,13-
            tetraenoic acid
FORMULA     C20H32O5
MASS        352.225
REMARK
REACTION    R07031
PATHWAY     ko00590  Arachidonic acid metabolism
            ko04080  Neuroactive ligand-receptor interaction
ENZYME      3.3.2.-
DBLINKS     PubChem: 8550
            ChEBI: 6498
            LIPIDMAPS: LMFA03040001
            LipidBank: DFA8153 XPR4001
            3DMET: B02008
            NIKKAJI: J138.388D
ATOM        25
            1   C1c C    -0.0207    0.8000
            2   C1c C     0.4793    0.5172
            3   C2b C    -0.5172    0.5138
            4   O1a O    -0.0241    1.3759
            5   C1b C     0.9724    0.8034
            6   O1a O     0.4759   -0.0586
            7   C2b C    -1.0138    0.7966
            8   C1b C     1.4724    0.5207
            9   C2b C    -1.5000    0.5103
            10  C1b C     1.9621    0.8103
            11  C2b C    -2.0035    0.7966
            12  C6a C     2.4586    0.5276
            13  C2b C    -2.5000    0.5103
            14  O6a O     2.9517    0.8138
            15  O6a O     2.4552   -0.0586
            16  C2b C    -2.5000   -0.7103
            17  C2b C    -2.0035   -1.0035
            18  C2b C    -1.5000   -0.7103
            19  C1c C    -1.0138   -1.0035
            20  C1b C    -0.5172   -0.7172
            21  O1a O    -1.0172   -1.5793
            22  C1b C    -0.0207   -1.0069
            23  C1b C     0.4793   -0.7207
            24  C1b C     0.9724   -1.0103
            25  C1a C     1.4724   -0.7207
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 1 #Down
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
///
ENTRY       C06315                      Compound
NAME        Lipoxin B4;
            LXB4;
            5S,14R,15S-Trihydroxy-6E,8Z,10E,12E-eicosatetraenoic acid;
            (6E,8Z,10E,12E)-(5S,14R,15S)-Trihydroxyicosa-6,8,10,12-tetraenoic
            acid
FORMULA     C20H32O5
MASS        352.225
REMARK
REACTION    R07032
PATHWAY     ko00590  Arachidonic acid metabolism
ENZYME      3.3.2.-
DBLINKS     PubChem: 8551
            ChEBI: 6499
            LIPIDMAPS: LMFA03040002
            LipidBank: XPR4101
            3DMET: B02009
            NIKKAJI: J304.437H
ATOM        25
            1   C1c C     0.0379   -0.7655
            2   C1c C     0.5483   -0.4759
            3   C2b C    -0.4655   -0.4793
            4   O1a O     0.0345   -1.3517
            5   C1b C     1.0517   -0.7621
            6   O1a O     0.5414    0.1138
            7   C2b C    -0.9759   -0.7690
            8   C1b C     1.5586   -0.4690
            9   C2b C    -1.4793   -0.4828
            10  C1b C     2.0621   -0.7586
            11  C2b C    -1.9862   -0.7759
            12  C1b C     2.5724   -0.4655
            13  C2b C    -2.4897   -0.4828
            14  C1a C     3.0759   -0.7517
            15  C2b C    -2.4862    0.5138
            16  C2b C    -1.9828    0.8103
            17  C2b C    -1.4759    0.5172
            18  C1c C    -0.9690    0.8138
            19  C1b C    -0.4621    0.5207
            20  O1a O    -0.9759    1.4000
            21  C1b C     0.0414    0.8172
            22  C1b C     0.5517    0.5241
            23  C6a C     1.0552    0.8207
            24  O6a O     1.5621    0.5241
            25  O6a O     1.0517    1.4103
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   18  20 1 #Up
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
///
ENTRY       C06316                      Compound
NAME        Dehydro-D-arabinono-1,4-lactone;
            (5R)-3,4-Dihydroxy-5-(hydroxymethyl)furan-2(5H)-one
FORMULA     C5H6O5
MASS        146.0215
REACTION    R02715
ENZYME      1.1.3.37
DBLINKS     PubChem: 8552
            ChEBI: 17803
            NIKKAJI: J2.760.799C
ATOM        10
            1   C1y C     4.7094  -12.0064
            2   C2y C     4.9749  -12.7891
            3   O7x O     5.3852  -11.5270
            4   C2y C     5.8094  -12.7891
            5   O1a O     4.5025  -13.4650
            6   C7x C     6.0542  -12.0167
            7   O1a O     6.2990  -13.4615
            8   O6a O     6.6370  -11.4270
            9   C1b C     3.9245  -11.7520
            10  O1a O     3.3119  -12.3045
BOND        10
            1     1   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     4   7 1
            6     6   8 2
            7     4   6 1
            8     1   9 1 #Up
            9     1   2 1
            10    9  10 1
///
ENTRY       C06317                      Compound
NAME        4-Hydroxy-3-methoxy-benzenemethanol;
            Vanillyl alcohol;
            4-Hydroxy-3-methoxybenzyl alcohol;
            4-Hydroxy-3-methoxybenzenemethanol
FORMULA     C8H10O3
MASS        154.063
REACTION    R02877
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
ENZYME      1.1.3.38
DBLINKS     CAS: 498-00-0
            PubChem: 8553
            ChEBI: 18353
            3DMET: B00930
            NIKKAJI: J28.483A
ATOM        11
            1   C8y C     0.3931   -0.3793
            2   C8x C     0.3931    0.4552
            3   C8y C    -0.3241   -0.7897
            4   O2a O     1.1069   -0.7931
            5   C8y C    -0.3241    0.8655
            6   C8x C    -1.0448   -0.3793
            7   O1a O    -0.3241   -1.6172
            8   C1a C     1.1069   -1.6172
            9   C8x C    -1.0448    0.4552
            10  C1b C    -0.3241    1.6931
            11  O1a O     0.3931    2.1034
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10   10  11 1
            11    6   9 1
///
ENTRY       C06318                      Compound
NAME        (3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate;
            (1R,6S)-Dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate;
            Terephthalate-1,2-cis-dihydrodiol;
            cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate
FORMULA     C8H8O6
MASS        200.0321
REACTION    R01633 R05148
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
ENZYME      1.3.1.53        1.14.12.15
DBLINKS     CAS: 161578-47-8
            PubChem: 8554
            ChEBI: 15564
            NIKKAJI: J2.374.430I
ATOM        14
            1   C1z C    28.3444  -18.3666
            2   C1y C    29.5550  -17.6798
            3   C2x C    27.1336  -17.6798
            4   C6a C    28.3444  -19.7519
            5   O1a O    26.9648  -18.9719
            6   C2x C    29.5550  -16.2771
            7   O1a O    30.7541  -18.3666
            8   C2x C    27.1336  -16.2771
            9   C2y C    28.3444  -15.5844
            10  C6a C    28.3444  -14.1991
            11  O6a O    29.5550  -13.5122
            12  O6a O    27.1453  -13.5065
            13  O6a O    27.1413  -20.4465
            14  O6a O    29.5558  -20.4514
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 2
            8     6   9 2
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    8   9 1
            13    4  13 1
            14    4  14 2
///
ENTRY       C06319                      Compound
NAME        Precorrin 6Y;
            Precorrin 6B
FORMULA     C44H56N4O16
MASS        896.3691
REACTION    R05149 R05150
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.54        2.1.1.132
DBLINKS     PubChem: 8555
            ChEBI: 27858
            3DMET: B05183
            NIKKAJI: J2.760.995C
ATOM        64
            1   C1z C    -1.7793    0.7586
            2   C1y C    -1.7793   -0.7379
            3   C1z C    -2.1517    1.4966
            4   N1x N    -0.9690    0.8862
            5   C1a C    -2.5793    0.5483
            6   C1y C    -2.1517   -1.4724
            7   N2x N    -0.9690   -0.8586
            8   C1y C    -1.5621    2.0724
            9   C1b C    -2.9655    1.5035
            10  C1a C    -2.3655    2.2897
            11  C2y C    -0.8379    1.6862
            12  C1z C    -1.5655   -2.0379
            13  C1b C    -2.9552   -1.6035
            14  C2y C    -0.8414   -1.6655
            15  C1b C    -1.5483    2.8862
            16  C6a C    -3.3655    2.2138
            17  C2x C    -0.0897    1.9655
            18  C1b C    -1.5724   -2.8552
            19  C1a C    -0.7828   -2.2448
            20  C6a C    -3.2379   -2.3690
            21  C1x C    -0.0897   -1.9448
            22  C1b C    -2.2483    3.3000
            23  O6a O    -4.1793    2.2172
            24  O6a O    -2.9552    2.9103
            25  C2y C     0.6345    1.6621
            26  C1b C    -2.2828   -3.2655
            27  O6a O    -4.0414   -2.5000
            28  O6a O    -2.7207   -2.9931
            29  C2y C     0.6414   -1.6379
            30  C6a C    -2.2414    4.1172
            31  C1z C     1.3414    2.0759
            32  N2x N     0.8069    0.8621
            33  C6a C    -2.2862   -4.0862
            34  C2y C     1.3552   -2.0241
            35  N2x N     0.7931   -0.8379
            36  O6a O    -2.9448    4.5310
            37  O6a O    -1.5310    4.5172
            38  C2y C     1.9483    1.5345
            39  C1b C     1.3379    2.9000
            40  C1a C     0.5517    2.2828
            41  C2y C     1.6241    0.7828
            42  O6a O    -2.9966   -4.4897
            43  O6a O    -1.5862   -4.4966
            44  C2y C     1.9517   -1.4690
            45  C1b C     1.4345   -2.8345
            46  C1z C     1.6000   -0.7276
            47  C1b C     2.7621    1.5379
            48  C6a C     2.0414    3.3103
            49  C1x C     1.9241    0.0276
            50  C1b C     2.7379   -1.2552
            51  C1b C     2.1793   -3.1793
            52  C1a C     2.3966   -0.5103
            53  C1b C     3.1655    2.2483
            54  O6a O     2.0414    4.1276
            55  O6a O     2.7517    2.9035
            56  C6a C     3.3172   -1.8241
            57  C6a C     2.2586   -3.9897
            58  C6a C     3.9828    2.2552
            59  O6a O     4.1034   -1.6069
            60  O6a O     3.1138   -2.6172
            61  O6a O     1.5897   -4.4586
            62  O6a O     3.0069   -4.3241
            63  O6a O     4.3897    2.9621
            64  O6a O     4.3966    1.5448
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 2
            14    8  15 1 #Down
            15    9  16 1
            16   11  17 2
            17   12  18 1 #Down
            18   12  19 1 #Up
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   16  23 1
            23   16  24 2
            24   17  25 1
            25   18  26 1
            26   20  27 1
            27   20  28 2
            28   21  29 1
            29   22  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1
            38   31  39 1 #Up
            39   31  40 1 #Down
            40   32  41 1
            41   33  42 1
            42   33  43 2
            43   34  44 2
            44   34  45 1
            45   35  46 1
            46   38  47 1
            47   39  48 1
            48   41  49 1
            49   44  50 1
            50   45  51 1
            51   46  52 1 #Down
            52   47  53 1
            53   48  54 1
            54   48  55 2
            55   50  56 1
            56   51  57 1
            57   53  58 1
            58   56  59 1
            59   56  60 2
            60   57  61 1
            61   57  62 2
            62   58  63 1
            63   58  64 2
            64    8  11 1
            65   12  14 1
            66   38  41 2
            67   44  46 1
            68   46  49 1
///
ENTRY       C06320                      Compound
NAME        Precorrin 6X;
            Precorrin 6A
FORMULA     C44H54N4O16
MASS        894.3535
REACTION    R05150 R05219
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      1.3.1.54        2.1.1.152
DBLINKS     PubChem: 8556
            ChEBI: 27513
            3DMET: B02010
            NIKKAJI: J2.760.996A
ATOM        64
            1   C1z C    -1.7793    0.7586
            2   C2y C    -1.7793   -0.7379
            3   C1z C    -2.1517    1.4966
            4   N1x N    -0.9690    0.8862
            5   C1a C    -2.5793    0.5483
            6   C2y C    -2.1517   -1.4724
            7   N2x N    -0.9690   -0.8586
            8   C1y C    -1.5621    2.0724
            9   C1b C    -2.9655    1.5035
            10  C1a C    -2.3655    2.2897
            11  C2y C    -0.8379    1.6862
            12  C1z C    -1.5655   -2.0379
            13  C1b C    -2.9552   -1.6035
            14  C2y C    -0.8414   -1.6655
            15  C1b C    -1.5483    2.8862
            16  C6a C    -3.3655    2.2138
            17  C2x C    -0.0897    1.9655
            18  C1b C    -1.5724   -2.8552
            19  C1a C    -0.7828   -2.2448
            20  C6a C    -3.2379   -2.3690
            21  C1x C    -0.0897   -1.9448
            22  C1b C    -2.2483    3.3000
            23  O6a O    -4.1793    2.2172
            24  O6a O    -2.9552    2.9103
            25  C2y C     0.6345    1.6621
            26  C1b C    -2.2828   -3.2655
            27  O6a O    -4.0414   -2.5000
            28  O6a O    -2.7207   -2.9931
            29  C2y C     0.6414   -1.6379
            30  C6a C    -2.2414    4.1172
            31  C1z C     1.3414    2.0759
            32  N2x N     0.8069    0.8621
            33  C6a C    -2.2862   -4.0862
            34  C2y C     1.3552   -2.0241
            35  N2x N     0.7931   -0.8379
            36  O6a O    -2.9448    4.5310
            37  O6a O    -1.5310    4.5172
            38  C2y C     1.9483    1.5345
            39  C1b C     1.3379    2.9000
            40  C1a C     0.5517    2.2828
            41  C2y C     1.6241    0.7828
            42  O6a O    -2.9966   -4.4897
            43  O6a O    -1.5862   -4.4966
            44  C2y C     1.9517   -1.4690
            45  C1b C     1.4345   -2.8345
            46  C1z C     1.6000   -0.7276
            47  C1b C     2.7621    1.5379
            48  C6a C     2.0414    3.3103
            49  C1x C     1.9241    0.0276
            50  C1b C     2.7379   -1.2552
            51  C1b C     2.1793   -3.1793
            52  C1a C     2.3966   -0.5103
            53  C1b C     3.1655    2.2483
            54  O6a O     2.0414    4.1276
            55  O6a O     2.7517    2.9035
            56  C6a C     3.3172   -1.8241
            57  C6a C     2.2586   -3.9897
            58  C6a C     3.9828    2.2552
            59  O6a O     4.1034   -1.6069
            60  O6a O     3.1138   -2.6172
            61  O6a O     1.5897   -4.4586
            62  O6a O     3.0069   -4.3241
            63  O6a O     4.3897    2.9621
            64  O6a O     4.3966    1.5448
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1 #Down
            15    9  16 1
            16   11  17 2
            17   12  18 1 #Down
            18   12  19 1 #Up
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   16  23 1
            23   16  24 2
            24   17  25 1
            25   18  26 1
            26   20  27 1
            27   20  28 2
            28   21  29 1
            29   22  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1
            38   31  39 1 #Up
            39   31  40 1 #Down
            40   32  41 1
            41   33  42 1
            42   33  43 2
            43   34  44 2
            44   34  45 1
            45   35  46 1
            46   38  47 1
            47   39  48 1
            48   41  49 1
            49   44  50 1
            50   45  51 1
            51   46  52 1 #Down
            52   47  53 1
            53   48  54 1
            54   48  55 2
            55   50  56 1
            56   51  57 1
            57   53  58 1
            58   56  59 1
            59   56  60 2
            60   57  61 1
            61   57  62 2
            62   58  63 1
            63   58  64 2
            64    8  11 1
            65   12  14 1
            66   38  41 2
            67   44  46 1
            68   46  49 1
///
ENTRY       C06321                      Compound
NAME        1,6-Dihydroxy-cis-2,4-cyclohexadiene-1-carboxylic acid;
            cis-1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate;
            (1R,6S)-1,6-Dihydroxycyclohexa-2,4-diene-1-carboxylate
FORMULA     C7H8O4
MASS        156.0423
REACTION    R00813 R05621 R05622
PATHWAY     ko00362  Benzoate degradation via hydroxylation
            ko00632  Benzoate degradation via CoA ligation
            ko01100  Metabolic pathways
ENZYME      1.3.1.25        1.14.12.10
DBLINKS     PubChem: 8557
            ChEBI: 18340
            NIKKAJI: J1.936.395C
ATOM        11
            1   C1z C    26.5709  -20.9709
            2   C1y C    27.7837  -21.6706
            3   C2x C    25.3526  -21.6706
            4   C6a C    26.5709  -19.5776
            5   O1a O    27.5563  -19.9856
            6   C2x C    27.7837  -23.0815
            7   O1a O    28.9905  -20.9709
            8   C2x C    25.3526  -23.0815
            9   O6a O    27.7837  -18.8837
            10  O6a O    25.3641  -18.8780
            11  C2x C    26.5709  -23.7752
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    6  11 2
            11    8  11 1
///
ENTRY       C06322                      Compound
NAME        S-1,5-Cyclohexadiene-1-carboxylate coenzymeA;
            Cyclohexa-1,5-diene-1-carbonyl-CoA;
            Cyclohexa-1,5-dienecarbonyl-CoA
FORMULA     C28H42N7O17P3S
MASS        873.1571
REACTION    R02451 R05597 R05609 R05610
PATHWAY     ko00632  Benzoate degradation via CoA ligation
            ko01100  Metabolic pathways
ENZYME      1.3.99.15       4.2.1.100
DBLINKS     CAS: 148471-94-7
            PubChem: 8558
            ChEBI: 15520
            NIKKAJI: J979.010A
ATOM        56
            1   N4y N     0.4931    2.9310
            2   C1y C     0.1759    1.6069
            3   C8y C    -0.8379    2.9310
            4   C8x C     0.4931    3.7034
            5   O2x O    -0.4517    2.0655
            6   C1y C    -0.0552    0.8931
            7   C8y C    -0.8379    3.7034
            8   N5x N    -1.5069    2.5448
            9   N5x N    -0.1724    4.0862
            10  C1y C    -1.0690    1.6172
            11  C1y C    -0.8310    0.8931
            12  O1a O     0.3966    0.2759
            13  C8y C    -1.5069    4.0828
            14  C8x C    -2.1621    2.9310
            15  C1b C    -1.7862    1.8448
            16  O2b O    -1.2207    0.3483
            17  N5x N    -2.1621    3.7034
            18  N1a N    -1.5069    4.8448
            19  O2b O    -2.8276    1.3483
            20  P1b P    -2.0310    0.3552
            21  P1b P    -4.0414    1.3379
            22  O1c O    -1.9724    1.0759
            23  O1c O    -2.7759    0.3345
            24  O1c O    -2.0379   -0.4138
            25  O2c O    -4.0414   -0.2759
            26  O1c O    -4.0345    2.1069
            27  O1c O    -4.8069    1.3483
            28  P1b P    -4.0379   -1.8276
            29  O2b O    -3.2448   -1.8103
            30  O1c O    -4.0483   -2.7276
            31  O1c O    -4.8035   -1.8138
            32  C1b C    -2.5897   -1.4345
            33  C1d C    -1.9310   -1.8138
            34  C1c C    -1.2690   -1.4345
            35  C1a C    -1.9379   -2.4931
            36  C1a C    -1.9448   -1.0241
            37  C5a C    -0.6103   -1.8103
            38  O1a O    -1.2690   -0.6690
            39  N1b N     0.0517   -1.4310
            40  O5a O    -0.6103   -2.5759
            41  C1b C     0.7103   -1.8103
            42  C1b C     1.3690   -1.4310
            43  C5a C     2.0310   -1.8103
            44  N1b N     2.6862   -1.4310
            45  O5a O     2.0310   -2.5724
            46  C1b C     3.3483   -1.8103
            47  C1b C     4.0069   -1.4310
            48  S2a S     4.6621   -1.8103
            49  C5a C     5.3241   -1.4310
            50  C2y C     5.9828   -1.8069
            51  O5a O     5.3207   -0.6690
            52  C2x C     5.9828   -2.5759
            53  C2x C     6.6448   -1.4172
            54  C2x C     6.6448   -2.9552
            55  C1x C     7.3103   -1.8069
            56  C1x C     7.3103   -2.5759
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 2
            54   53  55 1
            55   54  56 1
            56    7   9 1
            57   10  11 1
            58   14  17 1
            59   55  56 1
///
ENTRY       C06323                      Compound
NAME        Isoquinoline;
            2-Benzazine;
            Benzo[c]pyridine
FORMULA     C9H7N
MASS        129.0578
REACTION    R05151
ENZYME      1.3.99.16
DBLINKS     CAS: 119-65-3
            PubChem: 8559
            ChEBI: 16092
            PDB-CCD: ISQ
            3DMET: B00931
            NIKKAJI: J43.394B
ATOM        10
            1   C8y C     0.0000   -0.4138
            2   C8y C     0.0000    0.4138
            3   C8x C    -0.7138   -0.8241
            4   C8x C     0.7138   -0.8241
            5   C8x C    -0.7138    0.8241
            6   C8x C     0.7138    0.8241
            7   C8x C    -1.4310   -0.4138
            8   C8x C     1.4310   -0.4138
            9   C8x C    -1.4310    0.4138
            10  N5x N     1.4310    0.4138
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7   9 1
            11    8  10 1
///
ENTRY       C06324                      Compound
NAME        1(2H)-Isoquinolinone;
            Isoquinolin-1(2H)-one
FORMULA     C9H7NO
MASS        145.0528
REACTION    R05151
ENZYME      1.3.99.16
DBLINKS     CAS: 491-30-5
            PubChem: 8560
            ChEBI: 18350
            3DMET: B00932
            NIKKAJI: J6.052F
ATOM        11
            1   C8y C    -0.0655   -0.5621
            2   C8y C    -0.0655    0.2621
            3   C8x C     0.6483   -0.9759
            4   C8x C    -0.7793   -0.9759
            5   C8y C     0.6483    0.6759
            6   C8x C    -0.7793    0.6759
            7   C8x C     1.3655   -0.5621
            8   C8x C    -1.4966   -0.5621
            9   N4x N     1.3655    0.2621
            10  O5x O     0.6483    1.5000
            11  C8x C    -1.4966    0.2621
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7   9 1
            12    8  11 1
///
ENTRY       C06325                      Compound
NAME        2-Quinolinecarboxylic acid;
            Quinaldinic acid;
            Quinaldic acid;
            2-Quinolinecarboxylate;
            Quinaldate
FORMULA     C10H7NO2
MASS        173.0477
REACTION    R03687
ENZYME      1.3.99.18
DBLINKS     CAS: 93-10-7
            PubChem: 8561
            ChEBI: 18386
            PDB-CCD: QND
            3DMET: B00933
            NIKKAJI: J4.668J
ATOM        13
            1   C8y C    -0.5414    0.1931
            2   C8y C    -0.5414   -0.6379
            3   N5x N     0.1655    0.6069
            4   C8x C    -1.2690    0.6103
            5   C8x C     0.1655   -1.0517
            6   C8x C    -1.2621   -1.0586
            7   C8y C     0.8862    0.1931
            8   C8x C    -1.9931    0.1966
            9   C8x C     0.8862   -0.6379
            10  C8x C    -1.9862   -0.6414
            11  C6a C     1.5966    0.6069
            12  O6a O     2.3034    0.1931
            13  O6a O     1.5931    1.4276
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12   11  13 2
            13    7   9 1
            14    8  10 1
///
ENTRY       C06326                      Compound
NAME        (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate
FORMULA     C8H15NO4
MASS        189.1001
REACTION    R03732
ENZYME      1.5.1.28
DBLINKS     PubChem: 8562
            ChEBI: 15602 49259
            NIKKAJI: J740.364J
ATOM        13
            1   C1c C    -0.4414    0.5724
            2   N1b N    -0.4414   -0.2552
            3   C1b C     0.2759    0.9828
            4   C6a C    -1.1552    0.9828
            5   C1c C     0.2759   -0.6655
            6   C1b C     0.9897    0.5724
            7   O6a O    -1.8690    0.5724
            8   O6a O    -1.1552    1.8103
            9   C6a C     0.2759   -1.4897
            10  C1a C     0.9897   -0.2552
            11  C1a C     1.7035    0.9828
            12  O6a O    -0.4414   -1.9035
            13  O6a O     0.9897   -1.9035
BOND        12
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    9  12 1
            12    9  13 2
///
ENTRY       C06327                      Compound
NAME        Chelirubine
FORMULA     C21H16NO5
MASS        362.1028
REMARK
REACTION    R04706
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
ENZYME      1.5.3.12
DBLINKS     CAS: 18203-11-7
            PubChem: 8563
            ChEBI: 17031
            KNApSAcK: C00001821 C00024636
            3DMET: B00934
            NIKKAJI: J361.278C
ATOM        27
            1   C8y C    15.6523  -13.4814
            2   C8y C    14.9386  -13.8922
            3   C8y C    16.3701  -13.9076
            4   C8x C    15.6663  -12.6598
            5   C8y C    14.9232  -14.7152
            6   C8y C    14.2222  -13.4674
            7   C8y C    17.0838  -13.5038
            8   N5y N    16.3631  -14.7362 #+
            9   C8x C    16.3855  -12.2560
            10  C8x C    15.6411  -15.1414
            11  C8x C    13.5015  -13.8852
            12  O2a O    14.2277  -12.6444
            13  C8y C    17.0978  -12.6766
            14  C8x C    17.7877  -13.9230
            15  C1a C    17.0809  -15.1485
            16  C1a C    13.5099  -12.2307
            17  C8x C    17.8101  -12.2784
            18  C8y C    18.5055  -13.5136
            19  C8y C    18.5195  -12.6906
            20  O2x O    19.2809  -13.7829
            21  O2x O    19.3033  -12.4551
            22  C1x C    19.7772  -13.1253
            23  C8y C    14.2072  -15.1365
            24  C8y C    13.4945  -14.7138
            25  O2x O    12.8722  -15.2610
            26  C1x C    13.2004  -16.0218
            27  O2x O    14.0254  -15.9449
BOND        32
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5     5  23 1
            6     5  10 1
            7     6  11 2
            8     6  12 1
            9     7  13 2
            10    7  14 1
            11    8  15 1
            12   12  16 1
            13   13  17 1
            14   14  18 2
            15   17  19 2
            16   18  20 1
            17   19  21 1
            18   20  22 1
            19    8  10 2
            20    9  13 1
            21   11  24 1
            22   18  19 1
            23   21  22 1
            24    1   2 1
            25    1   3 2
            26    1   4 1
            27    2   5 2
            28   23  24 2
            29   24  25 1
            30   25  26 1
            31   26  27 1
            32   27  23 1
///
ENTRY       C06328                      Compound
NAME        6-Chlorobenzene-1,2,4-triol;
            6-Chlorohydroxyquinol
FORMULA     C6H5ClO3
MASS        159.9927
REACTION    R05153 R05445
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
DBLINKS     PubChem: 8564
            3DMET: B00935
            NIKKAJI: J654.744C
ATOM        10
            1   C8y C    28.8400  -15.5421
            2   C8y C    30.0510  -16.2350
            3   C8y C    27.6231  -16.2350
            4   O1a O    28.8457  -14.1389
            5   C8x C    30.0510  -17.6381
            6   O1a O    31.2621  -15.5421
            7   C8x C    27.6231  -17.6381
            8   X   Cl   26.4121  -15.5421
            9   C8y C    28.8400  -18.3427
            10  O1a O    28.8457  -19.7400
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     9  10 1
            10    7   9 1
///
ENTRY       C06329                      Compound
NAME        2-Chloromaleylacetate
FORMULA     C6H5ClO5
MASS        191.9826
REACTION    R05153 R05355 R05408 R05511
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.32        1.13.11.-       3.1.1.45
DBLINKS     CAS: 24759-04-4
            PubChem: 8565
            KNApSAcK: C00007488
            3DMET: B00936
            NIKKAJI: J2.761.960F
ATOM        12
            1   C5a C    28.2684  -18.3339
            2   C2b C    27.0496  -17.6283
            3   C1b C    29.4815  -17.6283
            4   O5a O    28.2684  -19.7395
            5   C2c C    27.0496  -16.2286
            6   C6a C    30.6888  -18.3222
            7   C6a C    28.2684  -15.5287
            8   X   Cl   25.8365  -15.5287
            9   O6a O    31.8960  -17.6224
            10  O6a O    30.6945  -19.7162
            11  O6a O    28.2684  -14.1290
            12  O6a O    29.4756  -16.2286
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
///
ENTRY       C06330                      Compound
NAME        Quinoline-3,4-diol;
            3,4-Dihydroxyquinoline
FORMULA     C9H7NO2
MASS        161.0477
REACTION    R04915 R05154
ENZYME      1.13.11.47      1.14.13.62
DBLINKS     PubChem: 8566
            ChEBI: 28788
            3DMET: B00937
            NIKKAJI: J2.761.003J
ATOM        12
            1   C8y C    -0.2414   -0.2069
            2   C8y C    -0.2379    0.6241
            3   C8y C     0.4759   -0.6207
            4   C8x C    -0.9552   -0.6172
            5   N5x N     0.4828    1.0379
            6   C8x C    -0.9552    1.0414
            7   C8y C     1.1966   -0.2138
            8   O1a O     0.4724   -1.4483
            9   C8x C    -1.6759   -0.2069
            10  C8x C     1.2000    0.6172
            11  C8x C    -1.6759    0.6241
            12  O1a O     1.9069   -0.6276
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    7  10 1
            13    9  11 1
///
ENTRY       C06331                      Compound
NAME        2-Methylquinoline-3,4-diol
FORMULA     C10H9NO2
MASS        175.0633
REACTION    R05155
ENZYME      1.13.11.48
DBLINKS     PubChem: 8567
            PDB-CCD: HQD
            3DMET: B00938
            NIKKAJI: J2.761.004H
ATOM        13
            1   C8y C    28.2513  -16.9337
            2   C8y C    28.2572  -15.5292
            3   C8y C    29.4637  -17.6331
            4   C8x C    27.0508  -17.6274
            5   N5x N    29.4754  -14.8298
            6   C8x C    27.0508  -14.8238
            7   C8y C    30.6819  -16.9397
            8   O1a O    29.4578  -19.0261
            9   C8x C    25.8326  -16.9337
            10  C8y C    30.6876  -15.5408
            11  C8x C    25.8326  -15.5292
            12  O1a O    31.8883  -17.6448
            13  C1a C    31.9000  -14.8472
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13    7  10 1
            14    9  11 1
///
ENTRY       C06332                      Compound
NAME        N-Acetylanthranilate;
            2-(Acetylamino)-benzoic acid;
            N-Acetylanthranilic acid
FORMULA     C9H9NO3
MASS        179.0582
REACTION    R05155 R05720 R08478
PATHWAY     map01063  Biosynthesis of alkaloids derived from shikimate pathway
ENZYME      1.13.11.48
DBLINKS     CAS: 89-52-1
            PubChem: 8568
            ChEBI: 16803
            PDB-CCD: ZZ8
            3DMET: B00939
            NIKKAJI: J60.455K
ATOM        13
            1   C8y C    23.5434  -14.2858
            2   C8y C    23.5434  -15.6916
            3   C8x C    22.3242  -13.5858
            4   C6a C    24.7567  -13.5858
            5   C8x C    22.3242  -16.3859
            6   N1b N    24.7567  -16.3859
            7   C8x C    21.1167  -14.2858
            8   O6a O    25.9700  -14.2801
            9   O6a O    24.7624  -12.1800
            10  C8x C    21.1167  -15.6916
            11  C5a C    24.7624  -17.7859
            12  C1a C    25.9700  -18.4800
            13  O5a O    23.5551  -18.4860
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 2
///
ENTRY       C06333                      Compound
NAME        2-Aminobenzenesulfonate;
            2-Aminobenzenesulfonic acid;
            o-Aminobenzenesulfonic acid;
            Orthanilic acid
FORMULA     C6H7NO3S
MASS        173.0147
REACTION    R05156
PATHWAY     ko00362  Benzoate degradation via hydroxylation
ENZYME      1.14.12.14
DBLINKS     CAS: 88-21-1
            PubChem: 8569
            ChEBI: 1015
            3DMET: B00940
            NIKKAJI: J4.290K
ATOM        11
            1   C8y C    28.3319  -17.1207
            2   C8y C    29.5080  -17.8169
            3   C8x C    27.1383  -17.8169
            4   S4a S    28.3319  -15.7514
            5   C8x C    29.5080  -19.1861
            6   N1a N    30.7018  -17.1207
            7   C8x C    27.1383  -19.1861
            8   O1d O    28.3204  -14.0779
            9   O1d O    29.7714  -15.7397
            10  O1d O    27.0154  -15.7338
            11  C8x C    28.3319  -19.8649
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 2
            11    7  11 1
///
ENTRY       C06334                      Compound
NAME        3-Aminobenzenesulfonate;
            3-Aminobenzenesulfonic acid;
            m-Aminobenzenesulfonic acid;
            Metanilic acid
FORMULA     C6H7NO3S
MASS        173.0147
DBLINKS     CAS: 121-47-1
            PubChem: 8570
            ChEBI: 27764
            NIKKAJI: J2.487B
ATOM        11
            1   C8y C    -0.1379    0.2069
            2   C8x C     0.5586   -0.2034
            3   C8x C    -0.8414   -0.2034
            4   S4a S    -0.1345    1.0138
            5   C8y C     0.5586   -1.0103
            6   C8x C    -0.8414   -1.0103
            7   O1d O    -0.1034    2.0000
            8   O1d O     0.7138    1.0207
            9   O1d O    -0.9103    1.0241
            10  C8x C    -0.1379   -1.4103
            11  N1a N     1.2724   -1.4241
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  10 1
///
ENTRY       C06335                      Compound
NAME        4-Aminobenzenesulfonate;
            4-Aminobenzenesulfonic acid;
            p-Aminobenzenesulfonic acid;
            Sulfanilic acid
FORMULA     C6H7NO3S
MASS        173.0147
REACTION    R05277 R05279
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
ENZYME      1.7.1.-         1.14.12.-
DBLINKS     CAS: 121-57-3
            PubChem: 8571
            ChEBI: 27500
            3DMET: B00941
            NIKKAJI: J2.924F
ATOM        11
            1   S4a S    28.8283  -15.0307
            2   C8y C    28.8283  -16.3971
            3   O1d O    28.8108  -13.3608
            4   O1d O    30.2648  -15.0831
            5   O1d O    27.5145  -15.0831
            6   C8x C    27.6313  -17.0861
            7   C8x C    30.0020  -17.0861
            8   C8x C    27.6313  -18.4582
            9   C8x C    30.0020  -18.4582
            10  C8y C    28.8283  -19.1355
            11  N1a N    28.8283  -20.5311
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     2   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11    9  10 2
///
ENTRY       C06336                      Compound
NAME        3-Sulfocatechol;
            2,3-Dihydroxybenzenesulfonate
FORMULA     C6H6O5S
MASS        189.9936
REACTION    R05156 R07795
PATHWAY     ko00362  Benzoate degradation via hydroxylation
ENZYME      1.13.11.2       1.14.12.14
DBLINKS     PubChem: 8572
            ChEBI: 27802
            3DMET: B00942
            NIKKAJI: J166.319D
ATOM        12
            1   C8y C    28.7349  -17.8084
            2   C8y C    28.7349  -16.4280
            3   S4a S    29.9232  -18.4899
            4   C8x C    27.5465  -18.4782
            5   C8y C    27.5407  -15.7347
            6   O1a O    29.9465  -15.7230
            7   O1d O    31.3445  -19.3812
            8   O1d O    30.6631  -17.2199
            9   O1d O    28.9505  -19.5035
            10  C8x C    26.3523  -17.7968
            11  C8x C    26.2882  -16.4396
            12  O1a O    27.5348  -14.3366
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12   10  11 2
///
ENTRY       C06337                      Compound
NAME        Terephthalate;
            Terephthalic acid;
            1,4-Benzenedicarboxylic acid
FORMULA     C8H6O4
MASS        166.0266
REACTION    R05148 R07835
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
            ko00632  Benzoate degradation via CoA ligation
ENZYME      1.14.12.15
DBLINKS     CAS: 100-21-0
            PubChem: 8573
            ChEBI: 15702
            3DMET: B00943
            NIKKAJI: J3.588B
ATOM        12
            1   C8y C    28.8400  -18.3208
            2   C6a C    28.8457  -19.7368
            3   C8x C    27.6282  -17.6275
            4   C8x C    30.0344  -17.6275
            5   O6a O    30.0752  -20.4360
            6   O6a O    27.6165  -20.4417
            7   C8x C    27.6282  -16.2408
            8   C8x C    30.0344  -16.2408
            9   C8y C    28.8400  -15.5475
            10  C6a C    28.8400  -14.1608
            11  O6a O    30.0694  -13.4500
            12  O6a O    27.6165  -13.4440
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    8   9 2
///
ENTRY       C06338                      Compound
NAME        Quinolin-2-ol;
            2-Quinolone;
            2-Hydroxyquinoline;
            2-Quinolinol
FORMULA     C9H7NO
MASS        145.0528
REACTION    R05157 R05158
ENZYME      1.14.12.16      1.14.13.61
DBLINKS     CAS: 59-31-4
            PubChem: 8574
            ChEBI: 16365
            PDB-CCD: OCH
            3DMET: B00944
            NIKKAJI: J4.598E
ATOM        11
            1   C8y C    -0.1966    0.3414
            2   C8y C    -0.2000   -0.4897
            3   N5x N     0.5241    0.7552
            4   C8x C    -0.9103    0.7586
            5   C8x C     0.5172   -0.9034
            6   C8x C    -0.9103   -0.9000
            7   C8y C     1.2414    0.3345
            8   C8x C    -1.6310    0.3414
            9   C8x C     1.2379   -0.4931
            10  C8x C    -1.6310   -0.4897
            11  O1a O     1.9586    0.7448
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    7   9 1
            12    8  10 1
///
ENTRY       C06339                      Compound
NAME        2,5,6-Trihydroxy-5,6-dihydroquinoline
FORMULA     C9H9NO3
MASS        179.0582
REACTION    R05157
ENZYME      1.14.12.16
DBLINKS     PubChem: 8575
            ChEBI: 17244
            NIKKAJI: J2.761.005F
ATOM        13
            1   C8y C     0.0517   -0.2862
            2   C8y C     0.0552    0.5448
            3   C1y C    -0.6621   -0.7000
            4   C8x C     0.7690   -0.7000
            5   N5x N     0.7759    0.9552
            6   C2x C    -0.6621    0.9586
            7   C1y C    -1.3828   -0.2862
            8   O1a O    -0.6586   -1.5241
            9   C8x C     1.4897   -0.2931
            10  C8y C     1.4931    0.5379
            11  C2x C    -1.3828    0.5448
            12  O1a O    -2.0966   -0.7000
            13  O1a O     2.2103    0.9448
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13    7  11 1
            14    9  10 1
///
ENTRY       C06341                      Compound
NAME        7alpha,27-Dihydroxycholesterol;
            Cholest-5-ene-3beta,7alpha,26-triol;
            Cholest-5-ene-3beta,7alpha,27-triol
FORMULA     C27H46O3
MASS        418.3447
REMARK
REACTION    R07372 R08724
PATHWAY     ko00120  Primary bile acid biosynthesis
ENZYME      1.1.1.181       1.14.13.17      1.14.13.60      1.14.13.100
DBLINKS     CAS: 4725-24-0
            PubChem: 8577
            ChEBI: 18431
            3DMET: B05185
            NIKKAJI: J575.886F
ATOM        30
            1   C1y C    24.5342  -20.0719
            2   C1y C    23.3606  -20.7492
            3   C1z C    24.5342  -18.7173
            4   C1x C    26.8814  -20.0719
            5   C1y C    22.1928  -20.0719
            6   C1y C    23.3547  -22.1038
            7   C1y C    25.7196  -18.0400
            8   C1x C    23.3606  -18.0400
            9   C1a C    24.5283  -17.3627
            10  C1x C    26.8814  -18.7173
            11  C1z C    21.0076  -20.7492
            12  C1x C    22.1928  -18.7173
            13  C2x C    22.1928  -22.7810
            14  C1c C    25.7196  -16.6853
            15  C2y C    21.0076  -22.1038
            16  C1x C    19.8398  -20.0719
            17  C1a C    20.9959  -19.3946
            18  C1b C    26.9165  -15.9963
            19  C1a C    24.5166  -15.9905
            20  C1x C    19.8398  -22.7810
            21  C1x C    18.6664  -20.7492
            22  C1b C    28.1136  -16.6911
            23  C1y C    18.6664  -22.1038
            24  C1b C    29.3104  -15.9963
            25  O1a O    17.4811  -22.7810
            26  C1c C    30.5131  -16.6911
            27  C1b C    31.7101  -16.0020
            28  C1a C    30.5073  -18.0751
            29  O1a O    32.9216  -16.7036
            30  O1a O    24.5829  -22.8130
BOND        33
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     3   9 1 #Up
            7     4  10 1
            8     5  11 1
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12   11  15 1
            13   11  16 1
            14   11  17 1 #Up
            15   14  18 1
            16   14  19 1 #Down
            17   15  20 1
            18   16  21 1
            19   18  22 1
            20   20  23 1
            21   22  24 1
            22   23  25 1 #Up
            23   24  26 1
            24   26  27 1
            25   26  28 1
            26    7  10 1
            27    8  12 1
            28   13  15 2
            29   21  23 1
            30    1   2 1
            31    1   3 1
            32   27  29 1
            33    6  30 1 #Down
///
ENTRY       C06342                      Compound
NAME        Quinolin-2,8-diol
FORMULA     C9H7NO2
MASS        161.0477
REACTION    R05158
ENZYME      1.14.13.61
DBLINKS     PubChem: 8578
            ChEBI: 17715
            3DMET: B00945
            NIKKAJI: J28.252I
ATOM        12
            1   C8y C    -0.1207    0.2103
            2   C8y C    -0.1241   -0.6207
            3   C8y C    -0.8345    0.6276
            4   N5x N     0.6000    0.6241
            5   C8x C     0.5931   -1.0345
            6   C8x C    -0.8345   -1.0310
            7   C8x C    -1.5552    0.2103
            8   O1a O    -0.8345    1.4517
            9   C8y C     1.3172    0.2034
            10  C8x C     1.3138   -0.6276
            11  C8x C    -1.5552   -0.6207
            12  O1a O     2.0345    0.6103
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    9  12 1
            12    7  11 1
            13    9  10 1
///
ENTRY       C06343                      Compound
NAME        Quinolin-4-ol
FORMULA     C9H7NO
MASS        145.0528
REACTION    R05154
ENZYME      1.14.13.62
DBLINKS     CAS: 611-36-9
            PubChem: 8579
            ChEBI: 15815
            3DMET: B00946
            NIKKAJI: J7.017C
ATOM        11
            1   C8y C    -0.0655    0.5655
            2   C8y C    -0.0690   -0.2621
            3   N5x N     0.6552    0.9793
            4   C8x C    -0.7793    0.9828
            5   C8y C     0.6483   -0.6793
            6   C8x C    -0.7793   -0.6759
            7   C8x C     1.3724    0.5586
            8   C8x C    -1.5000    0.5655
            9   C8x C     1.3690   -0.2690
            10  O1a O     0.6448   -1.5035
            11  C8x C    -1.5000   -0.2621
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7   9 1
            12    8  11 1
///
ENTRY       C06344                      Compound
NAME        3-Methyl-quinolin-2,8-diol
FORMULA     C10H9NO2
MASS        175.0633
DBLINKS     PubChem: 8580
            3DMET: B00947
            NIKKAJI: J2.761.006D
ATOM        13
            1   C8y C    -0.2759    0.2897
            2   C8y C    -0.2793   -0.5414
            3   C8y C    -0.9931    0.7069
            4   N5x N     0.4448    0.7034
            5   C8x C     0.4379   -0.9552
            6   C8x C    -0.9931   -0.9517
            7   C8x C    -1.7103    0.2897
            8   O1a O    -0.9897    1.5310
            9   C8y C     1.1621    0.2828
            10  C8y C     1.1586   -0.5448
            11  C8x C    -1.7103   -0.5414
            12  O1a O     1.8793    0.6931
            13  C1a C     1.8690   -0.9621
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    9  12 1
            12   10  13 1
            13    7  11 1
            14    9  10 1
///
ENTRY       C06345                      Compound
NAME        3-Methyl-quinolin-2-ol
FORMULA     C10H9NO
MASS        159.0684
DBLINKS     PubChem: 8581
            3DMET: B00948
            NIKKAJI: J112.924D
ATOM        12
            1   C8y C    -0.3621   -0.4138
            2   C8y C    -0.3586    0.4172
            3   C8x C     0.3552   -0.8276
            4   C8x C    -1.0724   -0.8241
            5   N5x N     0.3621    0.8310
            6   C8x C    -1.0724    0.8345
            7   C8y C     1.0759   -0.4172
            8   C8x C    -1.7931   -0.4138
            9   C8y C     1.0793    0.4103
            10  C8x C    -1.7931    0.4172
            11  C1a C     1.7897   -0.8345
            12  O1a O     1.7966    0.8207
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12    7   9 1
            13    8  10 1
///
ENTRY       C06346                      Compound
NAME        (R,S)-Norcoclaurine;
            Norcoclaurine;
            6,7-Dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-
            tetrahydroisoquinoline;
            Higenamine
FORMULA     C16H17NO3
MASS        271.1208
REACTION    R05162
ENZYME      2.1.1.128
DBLINKS     CAS: 5843-65-2
            PubChem: 8582
            ChEBI: 18418
            NIKKAJI: J447.388D
ATOM        20
            1   C8y C    -0.6448   -0.5724
            2   C1y C     0.0724   -0.1586
            3   C8y C    -0.6483   -1.4034
            4   C8x C    -1.3621   -0.1552
            5   C1b C     0.0759    0.6655
            6   N1x N     0.7897   -0.5793
            7   C8x C    -1.3621   -1.8138
            8   C1x C     0.0655   -1.8172
            9   C8y C    -2.0828   -0.5724
            10  C8y C     0.7931    1.0759
            11  C1x C     0.7862   -1.4103
            12  C8y C    -2.0828   -1.4034
            13  O1a O    -2.7966   -0.1621
            14  C8x C     1.5035    0.6586
            15  C8x C     0.7931    1.9000
            16  O1a O    -2.7966   -1.8172
            17  C8x C     2.2207    1.0690
            18  C8x C     1.5103    2.3069
            19  C8y C     2.2241    1.8931
            20  O1a O     2.9379    2.3034
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 2
            18   17  19 2
            19   19  20 1
            20    8  11 1
            21    9  12 1
            22   18  19 1
///
ENTRY       C06347                      Compound
NAME        (R)-Norcoclaurine;
            6,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-
            tetrahydroisoquinoline;
            (+)-Demethylcoclaurine
FORMULA     C16H17NO3
MASS        271.1208
REMARK
COMMENT     Isoquinoline Alkaloids: Bisbenzylisoquinoline
DBLINKS     CAS: 106032-53-5
            PubChem: 8583
            ChEBI: 27751
            KNApSAcK: C00001846
            3DMET: B02011
            NIKKAJI: J444.133H
ATOM        20
            1   C8y C    -0.6448   -0.5724
            2   C1y C     0.0724   -0.1586
            3   C8y C    -0.6483   -1.4034
            4   C8x C    -1.3621   -0.1552
            5   C1b C     0.0759    0.6655
            6   N1x N     0.7897   -0.5793
            7   C8x C    -1.3621   -1.8138
            8   C1x C     0.0655   -1.8172
            9   C8y C    -2.0828   -0.5724
            10  C8y C     0.7931    1.0759
            11  C1x C     0.7862   -1.4103
            12  C8y C    -2.0828   -1.4034
            13  O1a O    -2.7966   -0.1621
            14  C8x C     1.5035    0.6586
            15  C8x C     0.7931    1.9000
            16  O1a O    -2.7966   -1.8172
            17  C8x C     2.2207    1.0690
            18  C8x C     1.5103    2.3069
            19  C8y C     2.2241    1.8931
            20  O1a O     2.9379    2.3034
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 2
            18   17  19 2
            19   19  20 1
            20    8  11 1
            21    9  12 1
            22   18  19 1
///
ENTRY       C06348                      Compound
NAME        (R,S)-Coclaurine;
            Coclaurine;
            6-Methoxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-
            tetrahydroisoquinoline
FORMULA     C17H19NO3
MASS        285.1365
REACTION    R05162
ENZYME      2.1.1.128
DBLINKS     PubChem: 8584
            ChEBI: 18417
            NIKKAJI: J6.009G
ATOM        21
            1   C8y C    -0.4793   -0.5069
            2   C1y C     0.2414   -0.0931
            3   C8y C    -0.4828   -1.3345
            4   C8x C    -1.1966   -0.0897
            5   C1b C     0.2448    0.7310
            6   N1x N     0.9586   -0.5138
            7   C8x C    -1.1966   -1.7483
            8   C1x C     0.2345   -1.7517
            9   C8y C    -1.9172   -0.5069
            10  C8y C     0.9621    1.1414
            11  C1x C     0.9552   -1.3414
            12  C8y C    -1.9172   -1.3345
            13  O1a O    -2.6310   -0.0931
            14  C8x C     1.6724    0.7241
            15  C8x C     0.9621    1.9655
            16  O2a O    -2.6310   -1.7483
            17  C8x C     2.3862    1.1345
            18  C8x C     1.6793    2.3759
            19  C1a C    -3.3448   -1.3379
            20  C8y C     2.3897    1.9586
            21  O1a O     3.1069    2.3690
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 2
            20   20  21 1
            21    8  11 1
            22    9  12 1
            23   18  20 1
///
ENTRY       C06349                      Compound
NAME        (R)-Coclaurine;
            6-Methoxy-7-hydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-
            tetrahydroisoquinoline;
            (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-
            isoquinolinol;
            Machiline
FORMULA     C17H19NO3
MASS        285.1365
DBLINKS     CAS: 2196-60-3
            PubChem: 8585
            ChEBI: 27482
            KNApSAcK: C00025652 C00027647
            NIKKAJI: J36.682J
ATOM        21
            1   C8y C    -0.4793   -0.5069
            2   C1y C     0.2414   -0.0931
            3   C8y C    -0.4828   -1.3345
            4   C8x C    -1.1966   -0.0897
            5   C1b C     0.2448    0.7310
            6   N1x N     0.9586   -0.5138
            7   C8x C    -1.1966   -1.7483
            8   C1x C     0.2345   -1.7517
            9   C8y C    -1.9172   -0.5069
            10  C8y C     0.9621    1.1414
            11  C1x C     0.9552   -1.3414
            12  C8y C    -1.9172   -1.3345
            13  O1a O    -2.6310   -0.0931
            14  C8x C     1.6724    0.7241
            15  C8x C     0.9621    1.9655
            16  O2a O    -2.6310   -1.7483
            17  C8x C     2.3862    1.1345
            18  C8x C     1.6793    2.3759
            19  C1a C    -3.3448   -1.3379
            20  C8y C     2.3897    1.9586
            21  O1a O     3.1069    2.3690
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 2
            20   20  21 1
            21    8  11 1
            22    9  12 1
            23   18  20 1
///
ENTRY       C06350                      Compound
NAME        (R,S)-Norlaudanosoline;
            Norlaudanosoline;
            Tetrahydropapaveroline
FORMULA     C16H17NO4
MASS        287.1158
REACTION    R04715
ENZYME      2.1.1.128
DBLINKS     PubChem: 8586
            ChEBI: 28770
            NIKKAJI: J24.850I
ATOM        21
            1   C8y C    -0.7828   -0.6103
            2   C1y C    -0.0690   -0.1966
            3   C8y C    -0.7828   -1.4345
            4   C8x C    -1.4966   -0.1966
            5   C1b C    -0.0690    0.6276
            6   N1x N     0.6483   -0.6103
            7   C8x C    -1.4966   -1.8448
            8   C1x C    -0.0690   -1.8448
            9   C8y C    -2.2138   -0.6103
            10  C8y C     0.6448    1.0414
            11  C1x C     0.6483   -1.4345
            12  C8y C    -2.2138   -1.4345
            13  O1a O    -2.9276   -0.1966
            14  C8x C     1.3621    0.6276
            15  C8x C     0.6448    1.8655
            16  O1a O    -2.9276   -1.8483
            17  C8y C     2.0759    1.0414
            18  C8x C     1.3621    2.2793
            19  C8y C     2.0759    1.8655
            20  O1a O     2.7897    0.6276
            21  O1a O     2.7897    2.2793
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   14  17 2
            17   15  18 1
            18   17  19 1
            19   17  20 1
            20   19  21 1
            21    8  11 1
            22    9  12 1
            23   18  19 2
///
ENTRY       C06351                      Compound
NAME        (R)-Norlaudanosoline;
            (R)-Tetrahydropapaveroline
FORMULA     C16H17NO4
MASS        287.1158
DBLINKS     PubChem: 8587
            ChEBI: 27702
            NIKKAJI: J761.883B
ATOM        21
            1   C8y C    -0.7828    0.6103
            2   C1y C    -0.0690    0.1966
            3   C8y C    -0.7828    1.4345
            4   C8x C    -1.4966    0.1966
            5   C1b C    -0.0690   -0.6276
            6   N1x N     0.6483    0.6103
            7   C8x C    -1.4966    1.8448
            8   C1x C    -0.0690    1.8448
            9   C8y C    -2.2138    0.6103
            10  C8y C     0.6448   -1.0414
            11  C1x C     0.6483    1.4345
            12  C8y C    -2.2138    1.4345
            13  O1a O    -2.9276    0.1966
            14  C8x C     1.3621   -0.6276
            15  C8x C     0.6448   -1.8655
            16  O1a O    -2.9276    1.8483
            17  C8y C     2.0759   -1.0414
            18  C8x C     1.3621   -2.2793
            19  C8y C     2.0759   -1.8655
            20  O1a O     2.7897   -0.6276
            21  O1a O     2.7897   -2.2793
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   14  17 2
            17   15  18 1
            18   17  19 1
            19   17  20 1
            20   19  21 1
            21    8  11 1
            22    9  12 1
            23   18  19 2
///
ENTRY       C06352                      Compound
NAME        4-O-Methyl-myo-inositol;
            1D-4-O-Methyl-myo-inositol
FORMULA     C7H14O6
MASS        194.079
COMMENT     formerly called "6-O-Methyl-myo-inositol" on old nomenclature system
            of numbering
REACTION    R01190
ENZYME      2.1.1.129
DBLINKS     PubChem: 8588
            ChEBI: 18266
            NIKKAJI: J12.912G
ATOM        13
            1   C1y C    -0.0483   -0.6690
            2   C1y C     0.6655   -0.2483
            3   C1y C    -0.7724   -0.2655
            4   O2a O    -0.0414   -1.4966
            5   C1y C     0.6586    0.5793
            6   O1a O     1.3862   -0.6552
            7   C1y C    -0.7793    0.5655
            8   O1a O    -1.4862   -0.6862
            9   C1a C     0.6828   -1.9035
            10  C1y C    -0.0655    0.9897
            11  O1a O     1.3724    1.0000
            12  O1a O    -1.5035    0.9759
            13  O1a O    -0.0724    1.8172
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    7  12 1 #Up
            12   10  13 1 #Up
            13    7  10 1
///
ENTRY       C06353                      Compound
NAME        6-O-Methyl-myo-inositol;
            1D-6-O-Methyl-myo-inositol
FORMULA     C7H14O6
MASS        194.079
ENZYME      2.1.1.129
DBLINKS     PubChem: 8589
            ChEBI: 28762
            NIKKAJI: J656.093H
ATOM        13
            1   C1y C    25.9197  -20.6685
            2   C1y C    27.1246  -19.9525
            3   C1y C    25.9313  -22.0714
            4   O1a O    24.6970  -19.9756
            5   C1y C    28.3472  -20.6452
            6   O1a O    27.1131  -18.5494
            7   C1y C    27.1538  -22.7526
            8   O1a O    24.7262  -22.7816
            9   C1y C    28.3588  -22.0424
            10  O2a O    29.5523  -19.9292
            11  O1a O    27.1654  -24.1498
            12  O1a O    29.5756  -22.7293
            13  C1a C    30.7647  -20.6292
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Down
            11    9  12 1 #Up
            12    7   9 1
            13   10  13 1
///
ENTRY       C06354                      Compound
NAME        Benzophenone;
            Diphenyl ketone
FORMULA     C13H10O
MASS        182.0732
DBLINKS     CAS: 119-61-9
            PubChem: 8590
            ChEBI: 41308
            PDB-CCD: BZQ
            NIKKAJI: J2.481C
ATOM        14
            1   C8y C    27.6289  -16.9583
            2   C5a C    28.8400  -16.2595
            3   C8x C    27.6289  -18.3558
            4   C8x C    26.4176  -16.2595
            5   C8y C    30.0570  -16.9583
            6   O5a O    28.8400  -14.8620
            7   C8x C    26.4176  -19.0603
            8   C8x C    25.2006  -16.9583
            9   C8x C    30.0454  -18.3558
            10  C8x C    31.2624  -16.2595
            11  C8x C    25.2006  -18.3558
            12  C8x C    31.2624  -19.0603
            13  C8x C    32.4735  -16.9583
            14  C8x C    32.4735  -18.3615
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14    8  11 2
            15   13  14 1
///
ENTRY       C06355                      Compound
NAME        2,3',4,6-Tetrahydroxybenzophenone
FORMULA     C13H10O5
MASS        246.0528
REACTION    R04709
ENZYME      2.3.1.151
DBLINKS     PubChem: 8591
            ChEBI: 15718
            3DMET: B00949
            NIKKAJI: J711.112F
ATOM        18
            1   C8y C    -0.6379    0.2310
            2   C5a C     0.0793    0.6448
            3   C8y C    -0.6379   -0.5966
            4   C8y C    -1.3552    0.6448
            5   C8y C     0.8000    0.2310
            6   O5a O     0.0828    1.4724
            7   C8x C    -1.3552   -1.0138
            8   O1a O     0.0759   -1.0103
            9   C8x C    -2.0759    0.2310
            10  O1a O    -1.3517    1.4690
            11  C8x C     1.5138    0.6448
            12  C8x C     0.7966   -0.5966
            13  C8y C    -2.0759   -0.5966
            14  C8y C     2.2345    0.2310
            15  C8x C     1.5138   -1.0138
            16  O1a O    -2.7897   -1.0103
            17  C8x C     2.2310   -0.6000
            18  O1a O     2.9483    0.6448
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    7  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18    9  13 2
            19   15  17 2
///
ENTRY       C06356                      Compound
NAME        2,4,6-Trihydroxybenzophenone
FORMULA     C13H10O4
MASS        230.0579
REACTION    R02447
ENZYME      2.3.1.151
DBLINKS     PubChem: 8592
            3DMET: B00950
            NIKKAJI: J216.197D
ATOM        17
            1   C8y C    -0.4655    0.2690
            2   C5a C     0.2552    0.6828
            3   C8y C    -0.4655   -0.5586
            4   C8y C    -1.1793    0.6828
            5   C8y C     0.9724    0.2690
            6   O5a O     0.2552    1.5103
            7   C8x C    -1.1793   -0.9759
            8   O1a O     0.2517   -0.9724
            9   C8x C    -1.9000    0.2690
            10  O1a O    -1.1793    1.5069
            11  C8x C     0.9690   -0.5586
            12  C8x C     1.6897    0.6828
            13  C8y C    -1.9000   -0.5586
            14  C8x C     1.6862   -0.9759
            15  C8x C     2.4069    0.2690
            16  O1a O    -2.6172   -0.9724
            17  C8x C     2.4069   -0.5621
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    7  13 1
            13   11  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 2
            17    9  13 2
            18   15  17 1
///
ENTRY       C06357                      Compound
NAME        Alkyl cinnamate
FORMULA     C9H7O2R
REACTION    R04411
ENZYME      2.3.1.152
DBLINKS     PubChem: 8593
ATOM        12
            1   C8y C    34.7902  -21.0411
            2   C2b C    34.7960  -19.6407
            3   C8x C    33.5766  -21.7297
            4   C8x C    36.0039  -21.7414
            5   C2b C    33.5881  -18.9288
            6   C8x C    33.5707  -23.1359
            7   C8x C    35.9922  -23.1476
            8   C7a C    33.5940  -17.5283
            9   C8x C    34.7726  -23.8420
            10  O7a O    32.3861  -16.8223
            11  O6a O    34.8077  -16.8340
            12  R   R    31.1782  -17.5166
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12    7   9 1
///
ENTRY       C06358                      Compound
NAME        Methyl cinnamate
FORMULA     C10H10O2
MASS        162.0681
REACTION    R04409
ENZYME      2.3.1.152
DBLINKS     PubChem: 8594
            3DMET: B00951
            NIKKAJI: J2.848G
ATOM        12
            1   C8y C    34.7901  -21.0410
            2   C2b C    34.7959  -19.6407
            3   C8x C    33.5767  -21.7295
            4   C8x C    36.0036  -21.7412
            5   C2b C    33.5882  -18.9289
            6   C8x C    33.5707  -23.1355
            7   C8x C    35.9920  -23.1472
            8   C7a C    33.5941  -17.5286
            9   C8x C    34.7725  -23.8416
            10  O7a O    32.3863  -16.8227
            11  O6a O    34.8076  -16.8344
            12  C1a C    31.1729  -17.5112
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12    7   9 1
///
ENTRY       C06359                      Compound
NAME        Ethyl cinnamate
FORMULA     C11H12O2
MASS        176.0837
REACTION    R04410
ENZYME      2.3.1.152
DBLINKS     PubChem: 8595
            3DMET: B00952
            NIKKAJI: J45.977A
ATOM        13
            1   C8y C    35.3155  -21.0939
            2   C2b C    35.3271  -19.6933
            3   C8x C    36.5235  -21.8117
            4   C8x C    34.1016  -21.7883
            5   C2b C    34.1250  -18.9753
            6   C8x C    36.5118  -23.2123
            7   C8x C    34.0900  -23.1947
            8   C7a C    34.1365  -17.5749
            9   C8x C    35.2921  -23.9010
            10  O7a O    32.9286  -16.8629
            11  O6a O    35.3505  -16.8862
            12  C1b C    31.7089  -17.5456
            13  C1a C    30.5066  -16.8336
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13    7   9 2
///
ENTRY       C06360                      Compound
NAME        Propyl cinnamate
FORMULA     C12H14O2
MASS        190.0994
REACTION    R05061
ENZYME      2.3.1.152
DBLINKS     PubChem: 8596
            3DMET: B00953
            NIKKAJI: J184.149A
ATOM        14
            1   C8y C     0.6586   -1.0414
            2   C2b C     0.6655   -0.2103
            3   C8x C    -0.0552   -1.4448
            4   C8x C     1.3759   -1.4517
            5   C2b C    -0.0483    0.2103
            6   C8x C    -0.0621   -2.2759
            7   C8x C     1.3724   -2.2828
            8   C7a C    -0.0448    1.0379
            9   C8x C     0.6517   -2.6966
            10  O7a O    -0.7621    1.4552
            11  O6a O     0.6724    1.4483
            12  C1b C    -0.7586    2.2793
            13  C1b C    -1.4724    2.6931
            14  C1a C    -2.1897    2.2862
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14    7   9 1
///
ENTRY       C06361                      Compound
NAME        Anthocyanidin-3,5-diglucoside
FORMULA     C27H29O15R2
REACTION    R05163
ENZYME      2.3.1.153
DBLINKS     PubChem: 8597
            ChEBI: 15764
ATOM        44
            1   C8y C    27.5035  -15.1878
            2   C8y C    27.5035  -16.6359
            3   C8y C    26.2597  -14.3061
            4   O2x O    28.7238  -14.5339 #+
            5   C8x C    28.7179  -17.3309
            6   O2a O    26.3239  -17.3249
            7   C8x C    25.0744  -15.0185
            8   C8x C    26.2306  -12.9400
            9   C8y C    29.9325  -15.2405
            10  C8y C    29.9325  -16.6302
            11  C1y C    25.2087  -17.9848
            12  C8y C    23.8774  -14.3705
            13  C8y C    25.0277  -12.2742
            14  C8x C    31.1412  -14.5515
            15  C8y C    31.1412  -17.3366
            16  O2x O    24.0059  -17.2899
            17  C1y C    25.2087  -19.3745
            18  C8y C    23.8483  -12.9865
            19  R   R    22.6979  -15.0769
            20  R   R    25.0043  -10.8963
            21  C8y C    32.3322  -15.2405
            22  O2a O    31.1469  -18.7089
            23  C8x C    32.3322  -16.6302
            24  C1y C    22.8030  -17.9848
            25  C1y C    24.0059  -20.0693
            26  O1a O    26.6568  -20.1451
            27  O1a O    22.6396  -12.3151
            28  O1a O    33.5235  -14.5515
            29  C1y C    32.3439  -19.3977
            30  C1y C    22.8030  -19.3745
            31  C1b C    21.5943  -17.2899
            32  O1a O    24.0000  -21.4764
            33  O2x O    33.5350  -18.6972
            34  C1y C    32.3439  -20.7757
            35  O1a O    21.5943  -20.0693
            36  O1a O    20.3916  -17.9789
            37  C1y C    34.7379  -19.3862
            38  C1y C    33.5409  -21.4647
            39  O1a O    31.1527  -21.4707
            40  C1y C    34.7437  -20.7700
            41  C1b C    35.9349  -18.6913
            42  O1a O    33.5760  -22.9421
            43  O1a O    35.9466  -21.6049
            44  O1a O    37.2779  -19.5088
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   17  25 1
            25   17  26 1 #Down
            26   18  27 1
            27   21  28 1
            28   22  29 1
            29   24  30 1
            30   24  31 1 #Up
            31   25  32 1 #Up
            32   29  33 1
            33   29  34 1
            34   30  35 1 #Down
            35   31  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 1 #Up
            39   37  40 1
            40   37  41 1 #Down
            41   38  42 1 #Down
            42   40  43 1 #Up
            43   41  44 1
            44    9  10 2
            45   13  18 2
            46   21  23 1
            47   25  30 1
            48   38  40 1
///
ENTRY       C06362                      Compound
NAME        Hydroxycinnamoyl-CoA
REACTION    R05163
ENZYME      2.3.1.153
DBLINKS     PubChem: 8598
///
ENTRY       C06363                      Compound
NAME        Anthocyanidin 3-glucoside-5-hydroxycinnamoylglucoside
REACTION    R05163
ENZYME      2.3.1.153
DBLINKS     PubChem: 8599
///
ENTRY       C06364                      Compound
NAME        1,2-Diacyl-3-O-(alpha-D-glucopyranosyl)-sn-glycerol
FORMULA     C11H16O10R2
REMARK
REACTION    R05164
ENZYME      2.4.1.208
DBLINKS     PubChem: 8600
ATOM        23
            1   C1y C    21.5128  -16.8996
            2   O2x O    20.3103  -16.1934
            3   C1y C    21.5186  -18.2888
            4   O2a O    22.7268  -16.1992
            5   C1y C    19.1021  -16.8939
            6   C1y C    20.3103  -18.9892
            7   O1a O    22.7268  -18.9834
            8   C1b C    22.7268  -14.7983
            9   C1y C    19.1021  -18.2888
            10  C1b C    17.8881  -16.1934
            11  O1a O    20.3103  -20.3841
            12  C1c C    23.9409  -14.0922
            13  O1a O    17.8881  -18.9892
            14  O1a O    16.6799  -16.8939
            15  C1b C    23.9409  -12.6856
            16  O7a O    25.1549  -14.7983
            17  O7a O    25.1549  -11.9851
            18  C7a C    25.1549  -16.1992
            19  C7a C    26.3748  -12.6856
            20  O6a O    23.9409  -16.8996
            21  R   R    26.3748  -16.8996
            22  O6a O    26.3748  -14.0922
            23  R   R    27.5888  -11.9851
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1 #Up
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22   19  23 1
            23    6   9 1
///
ENTRY       C06365                      Compound
NAME        Glc-alpha1->2Glc-alpha1->3acyl2Gro;
            Glcalpha1->2Glcalpha1->3acyl2Gro;
            1,2-Diacyl-3-O-(alpha-D-glucopyranosyl(1->2)-O-alpha-D-
            glucopyranosyl)sn-glycerol
FORMULA     C17H26O15R2
REMARK
REACTION    R05164
ENZYME      2.4.1.208
DBLINKS     PubChem: 8601
ATOM        34
            1   C1y C    36.7597  -22.7561
            2   C1y C    36.7597  -21.3651
            3   O2a O    37.9695  -23.4574
            4   C1y C    35.5499  -23.4574
            5   O2x O    35.5499  -20.6580
            6   O2a O    37.9695  -20.6637
            7   C1y C    37.9753  -24.8542
            8   C1y C    34.3400  -22.7561
            9   O1a O    35.5499  -24.8542
            10  C1y C    34.3400  -21.3593
            11  C1b C    37.9695  -19.2611
            12  O2x O    36.7714  -25.5498
            13  C1y C    39.1910  -25.5439
            14  O1a O    33.1302  -23.4574
            15  C1b C    33.1302  -20.6580
            16  C1c C    39.1910  -18.5539
            17  C1y C    36.7714  -26.9466
            18  C1y C    39.1910  -26.9466
            19  O1a O    40.4008  -24.8425
            20  O1a O    31.9146  -21.3593
            21  C1b C    39.1910  -17.1512
            22  O7a O    40.4008  -19.2611
            23  C1y C    37.9812  -27.6479
            24  C1b C    35.5615  -27.6479
            25  O1a O    40.4066  -27.6422
            26  O7a O    40.4008  -16.4441
            27  C7a C    40.4008  -20.6637
            28  O1a O    37.9869  -29.0448
            29  O1a O    35.5615  -29.0448
            30  C7a C    41.6223  -17.1512
            31  O6a O    39.1910  -21.3651
            32  R   R    41.6223  -21.3651
            33  O6a O    41.6223  -18.5539
            34  R   R    42.8379  -16.4441
BOND        35
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   13  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1 #Up
            25   21  26 1
            26   22  27 1
            27   23  28 1 #Down
            28   24  29 1
            29   26  30 1
            30   27  31 2
            31   27  32 1
            32   30  33 2
            33   30  34 1
            34    8  10 1
            35   18  23 1
///
ENTRY       C06366                      Compound
NAME        Homospermidine;
            sym-Homospermidine
FORMULA     C8H21N3
MASS        159.1735
REACTION    R00018 R01919 R06724
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.44        2.5.1.45
DBLINKS     PubChem: 8602
            ChEBI: 16554
            3DMET: B00954
            NIKKAJI: J13.626C
ATOM        11
            1   N1b N     0.0000    0.2241
            2   C1b C    -0.7172   -0.1862
            3   C1b C     0.7172   -0.1862
            4   C1b C    -1.4379    0.2241
            5   C1b C     1.4379    0.2241
            6   C1b C    -2.1552   -0.1862
            7   C1b C     2.1552   -0.1862
            8   C1b C    -2.8690    0.2241
            9   C1b C     2.8690    0.2241
            10  N1a N    -3.5897   -0.1862
            11  N1a N     3.5897   -0.1862
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
///
ENTRY       C06367                      Compound
NAME        1-Carboxyvinyl carboxyphosphonate;
            Carboxyphosphonoenolpyruvate
FORMULA     C4H5O7P
MASS        195.9773
REACTION    R05165 R08868 R08887
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
ENZYME      2.7.8.23
DBLINKS     PubChem: 8603
            ChEBI: 17056
            KNApSAcK: C00000783
            NIKKAJI: J365.814G
ATOM        12
            1   P1b P    17.0072  -14.9316
            2   O2b O    16.1839  -14.9281
            3   C6a C    17.8374  -14.9316
            4   O1c O    17.0003  -15.7625
            5   O1c O    17.0003  -14.1125
            6   C2c C    15.4655  -14.5259
            7   C6a C    15.4655  -13.6949
            8   C2a C    14.7547  -14.9316
            9   O6a O    16.1839  -13.2850
            10  O6a O    14.7513  -13.2850
            11  O6a O    18.2525  -14.2151
            12  O6a O    18.2525  -15.6523
BOND        11
            1     1   3 1
            2     1   4 1
            3     1   5 2
            4     2   6 1
            5     6   7 1
            6     6   8 2
            7     7   9 1
            8     7  10 2
            9     3  11 2
            10    1   2 1
            11    3  12 1
///
ENTRY       C06368                      Compound
NAME        3-(Hydrohydroxyphosphoryl)pyruvate;
            (Hydroxyphosphinyl)pyruvate
FORMULA     C3H5O5P
MASS        151.9875
REACTION    R05165 R08869 R08870
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
ENZYME      2.7.8.23
DBLINKS     CAS: 144705-32-8
            PubChem: 8604
            ChEBI: 18007
            NIKKAJI: J431.387I
ATOM        9
            1   P1a P    17.0530  -14.4983
            2   O1c O    17.0461  -15.3208
            3   O3b O    17.0461  -13.6792
            4   C1b C    16.2208  -14.4958
            5   C5a C    15.5083  -14.0792
            6   C6a C    14.7917  -14.4958
            7   O5a O    15.5000  -13.2500
            8   O6a O    14.7875  -15.3208
            9   O6a O    14.0768  -14.0800
BOND        8
            1     4   5 1
            2     1   2 1
            3     5   6 1
            4     1   3 2
            5     5   7 2
            6     6   8 2
            7     1   4 1
            8     6   9 1
///
ENTRY       C06369                      Compound
NAME        2-Deoxy-D-glucose 6-phosphate
FORMULA     C6H13O8P
MASS        244.0348
REACTION    R02587
ENZYME      3.1.3.68
DBLINKS     PubChem: 8605
            ChEBI: 16043
            NIKKAJI: J818.256F
ATOM        15
            1   P1b P    -1.9414    0.3448
            2   O2b O    -1.0828    0.3310
            3   O1c O    -2.6828    0.1241
            4   O1c O    -1.5241   -0.3586
            5   O1c O    -1.9414    1.1966
            6   C1b C    -0.3690    0.7448
            7   C1y C     0.3448    0.3310
            8   C1y C     0.3448   -0.4931
            9   O2x O     1.0621    0.7448
            10  C1y C     1.0621   -0.9069
            11  O1a O    -0.3690   -0.9069
            12  C1y C     1.7724    0.3310
            13  C1x C     1.7724   -0.4931
            14  O1a O     1.0621   -1.7310
            15  O1a O     2.4897    0.7414
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Either
            15   12  13 1
///
ENTRY       C06370                      Compound
NAME        alpha-D-Glucuronoside
FORMULA     C6H9O7R
REACTION    R01480
ENZYME      3.2.1.139
DBLINKS     PubChem: 8606
            ChEBI: 52773
ATOM        14
            1   C1y C    -0.6138    0.3552
            2   O2x O     0.1034    0.7655
            3   C1y C    -0.6138   -0.4724
            4   C6a C    -1.3276    0.7655
            5   C1y C     0.8172    0.3552
            6   C1y C     0.1034   -0.8828
            7   O1a O    -1.3276   -0.8828
            8   O6a O    -2.0414    0.3552
            9   O6a O    -1.3276    1.5931
            10  C1y C     0.8172   -0.4724
            11  O2a O     1.5310    0.7655
            12  O1a O     0.1034   -1.7103
            13  O1a O     1.5310   -0.8828
            14  R   R     2.2448    0.3517
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1 #Up
            12   10  13 1 #Down
            13   11  14 1
            14    6  10 1
///
ENTRY       C06371                      Compound
NAME        Lacto-N-tetraose
FORMULA     C26H45NO21
MASS        707.2484
REMARK      Same as: G00395
REACTION    R05166
ENZYME      3.2.1.140
DBLINKS     PubChem: 8607
            ChEBI: 30248
            NIKKAJI: J510.843H
ATOM        48
            1   C1y C     4.0358  -12.2125
            2   C1y C     4.0392  -13.0366
            3   O2a O     4.7496  -11.7987
            4   O2x O     3.3220  -11.8022
            5   C1y C     3.3254  -13.4470
            6   N1b N     4.7530  -13.4504
            7   C1y C     4.7496  -10.9746
            8   C1y C     2.6082  -12.2159
            9   O2a O     3.3254  -14.2746
            10  C1y C     2.6116  -13.0401
            11  C5a C     4.7530  -14.2746
            12  C1y C     5.4634  -10.5642
            13  C1y C     4.0323  -10.5677
            14  C1b C     1.8944  -11.8056
            15  C1y C     2.6082  -14.6884
            16  O1a O     1.8978  -13.4573
            17  C1a C     5.4668  -14.6884
            18  O5a O     4.0392  -14.6884
            19  C1y C     5.4599   -9.7401
            20  O1a O     6.1772  -10.9746
            21  C1y C     4.0323   -9.7401
            22  O1a O     3.3220  -10.9815
            23  O1a O     1.1806  -12.2194
            24  O2x O     1.8875  -14.2746
            25  C1y C     2.6082  -15.5159
            26  O2a O     6.1737   -9.3228
            27  O2x O     4.7461   -9.3263
            28  C1b C     3.3151   -9.3297
            29  C1y C     1.1772  -14.6884
            30  C1y C     1.8875  -15.9332
            31  O1a O     3.3254  -15.9332
            32  C1y C     6.8841   -8.7159
            33  O1a O     2.6013   -9.7435
            34  C1y C     1.1772  -15.5159
            35  C1b C     0.4634  -14.2746
            36  O1a O     1.8944  -16.7608
            37  C1y C     7.5944   -9.1297
            38  C1y C     6.8841   -7.8999
            39  O1a O     0.4634  -15.9332
            40  O1a O    -0.1711  -14.8125
            41  C1y C     8.3116   -8.7194
            42  O1a O     7.5909   -9.9573
            43  O2x O     7.6013   -7.4852
            44  C1y C     8.3151   -7.8964
            45  O1a O     9.0254   -9.1366
            46  O1a O     9.0289   -7.4901
            47  C1b C     6.1695   -7.4876
            48  O1a O     5.4500   -7.8958
BOND        51
            1     1   3 1 #Up
            2     1   4 1
            3     2   5 1
            4     2   6 1 #Down
            5     7   3 1 #Up
            6     4   8 1
            7     5   9 1 #Up
            8     5  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 1
            12    8  14 1 #Up
            13   15   9 1 #Up
            14   10  16 1 #Down
            15   11  17 1
            16   11  18 2
            17   12  19 1
            18   12  20 1 #Down
            19   13  21 1
            20   13  22 1 #Up
            21   14  23 1
            22   15  24 1
            23   15  25 1
            24   19  26 1 #Up
            25   19  27 1
            26   21  28 1 #Up
            27   24  29 1
            28   25  30 1
            29   25  31 1 #Down
            30   32  26 1 #Down
            31   28  33 1
            32   29  34 1
            33   29  35 1 #Up
            34   30  36 1 #Up
            35   32  37 1
            36   32  38 1
            37   34  39 1 #Up
            38   35  40 1
            39   37  41 1
            40   37  42 1 #Up
            41   38  43 1
            42   41  44 1
            43   41  45 1 #Down
            44   44  46 1 #Either
            45    8  10 1
            46   21  27 1
            47   30  34 1
            48   43  44 1
            49   38  47 1 #Up
            50    1   2 1
            51   47  48 1
///
ENTRY       C06372                      Compound
NAME        Lacto-N-biose;
            beta-D-Gal-(1->3)-D-GlcNAc;
            beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-glucosamine
FORMULA     C14H25NO11
MASS        383.1428
REMARK      Same as: G00284
REACTION    R05166 R05326
ENZYME      2.4.1.211       3.2.1.140
DBLINKS     PubChem: 8608
            ChEBI: 27707
            NIKKAJI: J780.367B
ATOM        26
            1   C1y C     0.6586    0.5793
            2   C1y C     1.3724    0.9897
            3   O2a O     0.6586   -0.2448
            4   C1y C    -0.0552    0.9862
            5   C1y C     1.3724    1.8138
            6   N1b N     2.0862    0.5793
            7   C1y C    -0.0552   -0.6621
            8   C1y C    -0.0586    1.8138
            9   O1a O    -0.7690    0.5724
            10  O2x O     0.6552    2.2276
            11  O1a O     2.0862    2.2310
            12  C5a C     2.0862   -0.2483
            13  O2x O    -0.7793   -0.2448
            14  C1y C    -0.0552   -1.4897
            15  C1b C    -0.7724    2.2241
            16  C1a C     2.8000   -0.6586
            17  O5a O     1.3724   -0.6586
            18  C1y C    -1.4897   -0.6621
            19  C1y C    -0.7793   -1.9035
            20  O1a O     0.6586   -1.9035
            21  O1a O    -1.4862    1.8103
            22  C1y C    -1.4897   -1.4897
            23  C1b C    -2.2034   -0.2448
            24  O1a O    -0.7724   -2.7310
            25  O1a O    -2.2034   -1.9035
            26  O1a O    -2.8379   -0.7828
BOND        27
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Either
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1 #Up
            24   22  25 1 #Up
            25   23  26 1
            26    8  10 1
            27   19  22 1
///
ENTRY       C06373                      Compound
NAME        beta-D-Gal-(1->4)-D-Glc
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: D00046 G10504
REACTION    R05166
ENZYME      3.2.1.140
DBLINKS     PubChem: 8609
            ChEBI: 17716
            NIKKAJI: J4.828C
ATOM        23
            1   C1y C     5.4932  -11.2055
            2   O2a O     4.7863  -11.8089
            3   C1y C     6.1967  -11.6193
            4   C1y C     5.4932  -10.3814
            5   C1y C     4.0725  -12.2227
            6   C1y C     6.9105  -11.2089
            7   O1a O     6.1932  -12.4400
            8   O2x O     6.2036   -9.9779
            9   O2x O     3.3622  -11.8124
            10  C1y C     4.0725  -13.0434
            11  C1y C     6.9139  -10.3882
            12  O1a O     7.6174  -11.6227
            13  C1y C     2.6518  -12.2262
            14  C1y C     3.3656  -13.4503
            15  O1a O     4.7863  -13.4503
            16  O1a O     7.6243   -9.9814
            17  C1y C     2.6518  -13.0469
            18  C1b C     1.9415  -11.8124
            19  O1a O     3.3656  -14.2710
            20  O1a O     1.9449  -13.4572
            21  O1a O     1.2311  -12.2262
            22  C1b C     4.7802   -9.9664
            23  O1a O     4.1917  -10.5458
BOND        24
            1     1   3 1
            2     1   4 1
            3     5   2 1 #Up
            4     3   6 1
            5     3   7 1 #Up
            6     4   8 1
            7     5   9 1
            8     5  10 1
            9     6  11 1
            10    6  12 1 #Down
            11    9  13 1
            12   10  14 1
            13   10  15 1 #Down
            14   11  16 1 #Either
            15   13  17 1
            16   13  18 1 #Up
            17   14  19 1 #Up
            18   17  20 1 #Up
            19   18  21 1
            20    8  11 1
            21   14  17 1
            22    4  22 1 #Up
            23    1   2 1 #Down
            24   22  23 1
///
ENTRY       C06374                      Compound
NAME        Phthalylamide;
            Phthalyl (N substituted) amide
FORMULA     C8H6NO3R
REACTION    R05167
ENZYME      3.5.1.79
DBLINKS     PubChem: 8610
            ChEBI: 28900
ATOM        13
            1   C8y C    -0.2724   -0.3517
            2   C8y C    -0.2724    0.4793
            3   C5a C     0.4414   -0.7690
            4   C8x C    -0.9897   -0.7690
            5   C8x C    -0.9897    0.8897
            6   C6a C     0.4414    0.8897
            7   N1b N     1.1552   -0.3414
            8   O5a O     0.4345   -1.5931
            9   C8x C    -1.7103   -0.3517
            10  C8x C    -1.7103    0.4793
            11  O6a O     1.1586    0.4759
            12  O6a O     0.4414    1.7207
            13  R   R     1.8724   -0.7586
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    9  10 2
///
ENTRY       C06375                      Compound
NAME        Substituted amine
FORMULA     NH2R
REACTION    R05167
ENZYME      3.5.1.79
DBLINKS     PubChem: 8611
            ChEBI: 35323
ATOM        2
            1   N1a N     0.4138    0.0000
            2   R   R    -0.4138    0.0000
BOND        1
            1     1   2 1
///
ENTRY       C06376                      Compound
NAME        N-Acetyl-D-galactosamine 6-phosphate
FORMULA     C8H16NO9P
MASS        301.0563
REACTION    R05168 R08366
PATHWAY     ko00052  Galactose metabolism
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.7.1.69        3.5.1.25
DBLINKS     PubChem: 8612
            ChEBI: 18207
            3DMET: B05186
            NIKKAJI: J2.761.994K
ATOM        19
            1   C1y C    24.7351  -16.2466
            2   C1y C    23.5233  -16.9433
            3   C1y C    24.7294  -14.8473
            4   N1b N    25.9470  -16.9492
            5   C1y C    22.3114  -16.2524
            6   O1a O    23.5233  -18.3426
            7   O2x O    23.5175  -14.1449
            8   O1a O    25.9413  -14.1449
            9   C5a C    25.9470  -18.3484
            10  C1y C    22.3056  -14.8533
            11  O1a O    21.0995  -16.9550
            12  C1a C    27.1589  -19.0451
            13  O5a O    24.7351  -19.0451
            14  C1b C    21.0937  -14.1507
            15  O2b O    19.8818  -14.8533
            16  P1b P    18.4241  -14.8298
            17  O1c O    17.1653  -15.2045
            18  O1c O    19.1324  -16.0242
            19  O1c O    18.4241  -13.3838
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Either
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7  10 1
///
ENTRY       C06377                      Compound
NAME        D-Galactosamine 6-phosphate
FORMULA     C6H14NO8P
MASS        259.0457
REACTION    R05168 R08365 R08367
PATHWAY     ko00052  Galactose metabolism
            ko02060  Phosphotransferase system (PTS)
ENZYME      2.7.1.69        3.5.1.25        5.3.1.-
DBLINKS     PubChem: 8613
            ChEBI: 18232
            3DMET: B05187
            NIKKAJI: J2.381.964C
ATOM        16
            1   P1b P    18.9815  -15.1444
            2   O2b O    20.4375  -15.1677
            3   O1c O    17.7176  -15.5113
            4   O1c O    19.6861  -16.3384
            5   O1c O    18.9815  -13.6942
            6   C1b C    21.6489  -14.4688
            7   C1y C    22.8661  -15.1618
            8   C1y C    22.8661  -16.5596
            9   O2x O    24.0718  -14.4631
            10  C1y C    24.0775  -17.2585
            11  O1a O    21.6548  -17.2702
            12  C1y C    25.2831  -15.1561
            13  C1y C    25.2890  -16.5539
            14  O1a O    24.0775  -18.6563
            15  O1a O    26.5004  -14.4571
            16  N1a N    26.5004  -17.2585
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Up
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Either
            15   13  16 1 #Down
            16   12  13 1
///
ENTRY       C06378                      Compound
NAME        N-Acyl-D-amino acid
FORMULA     C3H3NO3R2
REACTION    R02192
ENZYME      3.5.1.81
DBLINKS     PubChem: 8614
ATOM        9
            1   C1c C     0.5586    0.3241
            2   N1b N     0.5586   -0.5069
            3   C6a C    -0.1621    0.7345
            4   R   R     1.2759    0.7345
            5   C5a C    -0.1621   -0.9207
            6   O6a O    -0.8759    0.3241
            7   O6a O    -0.1621    1.5655
            8   O5a O    -0.8759   -0.5069
            9   R   R    -0.1621   -1.7517
BOND        8
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2
            8     5   9 1
///
ENTRY       C06379                      Compound
NAME        N-Acyl-D-glutamate
FORMULA     C6H8NO5R
REACTION    R01581
ENZYME      3.5.1.82
DBLINKS     PubChem: 8615
            ChEBI: 17503 49085
ATOM        13
            1   C1c C    -0.2759    0.0966
            2   C1b C     0.4448    0.5103
            3   N1b N    -0.2759   -0.7310
            4   C6a C    -0.9931    0.5103
            5   C1b C     1.1586    0.0966
            6   C5a C    -0.9931   -1.1483
            7   O6a O    -1.7069    0.0966
            8   O6a O    -0.9931    1.3414
            9   C6a C     1.8724    0.5069
            10  O5a O    -1.7069   -0.7310
            11  R   R    -0.9931   -1.9759
            12  O6a O     2.5862    0.0931
            13  O6a O     1.8759    1.3310
BOND        12
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 2
///
ENTRY       C06380                      Compound
NAME        N-Acyl-D-aspartate
FORMULA     C5H6NO5R
REACTION    R02182
ENZYME      3.5.1.83
DBLINKS     PubChem: 8616
            ChEBI: 15779
ATOM        12
            1   C1c C     0.0000    0.2793
            2   C1b C     0.7207    0.6897
            3   N1b N     0.0000   -0.5517
            4   C6a C    -0.7172    0.6897
            5   C6a C     1.4345    0.2759
            6   C5a C    -0.7172   -0.9690
            7   O6a O    -1.4310    0.2793
            8   O6a O    -0.7172    1.5207
            9   O6a O     2.1483    0.6862
            10  O6a O     1.4310   -0.5483
            11  O5a O    -1.4310   -0.5517
            12  R   R    -0.7172   -1.7966
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
///
ENTRY       C06381                      Compound
NAME        Methylenediurea
FORMULA     C3H8N4O2
MASS        132.0647
REACTION    R05169 R05170
ENZYME      3.5.3.21
DBLINKS     PubChem: 8617
            3DMET: B00955
            NIKKAJI: J639D
ATOM        9
            1   C5a C    26.4108  -17.2900
            2   N1b N    27.6284  -17.9891
            3   N1a N    25.1990  -17.9891
            4   O5a O    26.4108  -15.8918
            5   C1b C    28.8400  -17.2900
            6   N1b N    30.0516  -17.9891
            7   C5a C    31.2692  -17.2900
            8   N1a N    32.4810  -17.9891
            9   O5a O    31.2692  -15.8918
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C06382                      Compound
NAME        N-(Carboxyaminomethyl)urea
FORMULA     C3H7N3O3
MASS        133.0487
REACTION    R05170 R05171
ENZYME      3.5.3.21
DBLINKS     PubChem: 8618
            ChEBI: 15569
            3DMET: B00956
            NIKKAJI: J2.760.739J
ATOM        9
            1   C5a C    26.4108  -17.2900
            2   N1b N    27.6284  -17.9891
            3   N1a N    25.1990  -17.9891
            4   O5a O    26.4108  -15.8918
            5   C1b C    28.8400  -17.2900
            6   N1b N    30.0516  -17.9891
            7   C6a C    31.2692  -17.2900
            8   O6a O    32.4810  -17.9891
            9   O6a O    31.2692  -15.8918
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C06383                      Compound
NAME        N-(Aminomethyl)urea
FORMULA     C2H7N3O
MASS        89.0589
REACTION    R05171 R05172
ENZYME      3.5.3.21
DBLINKS     PubChem: 8619
            ChEBI: 15609
            3DMET: B00957
            NIKKAJI: J2.760.748I
ATOM        6
            1   N1b N    28.8338  -18.0122
            2   C5a C    27.6169  -17.3135
            3   C1b C    30.0448  -17.3135
            4   N1a N    26.4059  -18.0122
            5   O5a O    27.6169  -15.9161
            6   N1a N    31.2617  -18.0122
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       C06384                      Compound
NAME        N-(Hydroxymethyl)urea
FORMULA     C2H6N2O2
MASS        90.0429
REACTION    R05169 R05172
ENZYME      3.5.3.21
DBLINKS     CAS: 1000-82-4
            PubChem: 8620
            ChEBI: 16481
            3DMET: B00958
            NIKKAJI: J56.143F
ATOM        6
            1   N1b N    28.8338  -18.0122
            2   C5a C    27.6169  -17.3135
            3   C1b C    30.0448  -17.3135
            4   N1a N    26.4059  -18.0122
            5   O5a O    27.6169  -15.9161
            6   O1a O    31.2617  -18.0122
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       C06385                      Compound
NAME        Dimethylenetriurea
FORMULA     C5H12N6O3
MASS        204.0971
DBLINKS     PubChem: 8621
            NIKKAJI: J393.559K
ATOM        14
            1   C5a C    28.8458  -17.2958
            2   N1b N    27.6315  -17.9906
            3   N1b N    30.0659  -17.9906
            4   O5a O    28.8458  -15.8889
            5   C1b C    26.4114  -17.2958
            6   C1b C    31.2744  -17.2900
            7   N1b N    25.1971  -17.9906
            8   N1b N    32.4829  -17.9846
            9   C5a C    23.9827  -17.2958
            10  C5a C    33.6913  -17.2842
            11  N1a N    22.7626  -17.9906
            12  O5a O    23.9827  -15.8889
            13  N1a N    34.8998  -17.9789
            14  O5a O    33.6856  -15.8889
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   10  14 2
///
ENTRY       C06386                      Compound
NAME        Trimethylenetetraurea
FORMULA     C7H16N8O4
MASS        276.1295
DBLINKS     PubChem: 8622
            NIKKAJI: J936.329G
ATOM        19
            1   C5a C    26.4218  -17.2958
            2   N1b N    27.6426  -17.9967
            3   N1b N    25.2069  -17.9967
            4   O5a O    26.4218  -15.8941
            5   C1b C    28.8517  -17.2958
            6   C1b C    23.9862  -17.2958
            7   N1b N    30.0608  -17.9909
            8   N1b N    22.7711  -17.9967
            9   C5a C    31.2699  -17.2900
            10  C5a C    21.5563  -17.2958
            11  N1b N    32.4790  -17.9850
            12  O5a O    31.2640  -15.8941
            13  N1a N    20.3355  -17.9967
            14  O5a O    21.5563  -15.8941
            15  C1b C    33.6881  -17.2842
            16  N1b N    34.9029  -17.9792
            17  C5a C    36.1120  -17.2783
            18  N1a N    37.3211  -17.9733
            19  O5a O    36.1063  -15.8824
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
///
ENTRY       C06387                      Compound
NAME        4-Chlorobenzoyl-CoA
FORMULA     C28H39ClN7O17P3S
MASS        905.1025
REACTION    R03932 R04101 R05276
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.63        3.8.1.7         6.2.1.33
DBLINKS     PubChem: 8623
            ChEBI: 15498
            NIKKAJI: J764.158C
ATOM        57
            1   N4y N     0.2172    2.7828
            2   C1y C    -0.0793    1.5448
            3   C8y C    -1.0345    2.7828
            4   C8x C     0.2172    3.5069
            5   C1y C    -0.3000    0.8724
            6   O2x O    -0.6724    1.9690
            7   C8y C    -1.0345    3.5069
            8   N5x N    -1.6586    2.4172
            9   N5x N    -0.4069    3.8690
            10  C1y C    -1.0276    0.8724
            11  O1a O     0.1207    0.2966
            12  C1y C    -1.2517    1.5552
            13  C8y C    -1.6586    3.8621
            14  C8x C    -2.2759    2.7828
            15  O2b O    -1.3897    0.3621
            16  C1b C    -1.9207    1.7621
            17  N5x N    -2.2759    3.5069
            18  N1a N    -1.6586    4.5724
            19  P1b P    -2.1483    0.3690
            20  O2b O    -2.8931    1.3000
            21  O1c O    -2.8483    0.3483
            22  O1c O    -2.2069    1.1379
            23  O1c O    -2.1552   -0.3517
            24  P1b P    -4.0379    1.2897
            25  O2c O    -4.0379   -0.2207
            26  O1c O    -4.0310    2.0103
            27  O1c O    -4.7517    1.3000
            28  P1b P    -4.0345   -1.6793
            29  O2b O    -3.2897   -1.6621
            30  O1c O    -4.0448   -2.5207
            31  O1c O    -4.7483   -1.6655
            32  C1b C    -2.6724   -1.3035
            33  C1d C    -2.0552   -1.6655
            34  C1c C    -1.1310   -1.2724
            35  C1a C    -2.0448   -2.3034
            36  C1a C    -2.0448   -0.9897
            37  C5a C    -0.5103   -1.6345
            38  O1a O    -1.1310   -0.5621
            39  N1b N     0.1034   -1.2724
            40  O5a O    -0.5103   -2.3448
            41  C1b C     0.7241   -1.6345
            42  C1b C     1.3379   -1.2724
            43  C5a C     1.9586   -1.6345
            44  N1b N     2.5793   -1.2724
            45  O5a O     1.9586   -2.3448
            46  C1b C     3.1931   -1.6310
            47  C1b C     3.8138   -1.2724
            48  S2a S     4.4276   -1.6345
            49  C5a C     5.0448   -1.2690
            50  C8y C     5.6655   -1.6276
            51  O5a O     5.0448   -0.5586
            52  C8x C     5.6655   -2.3448
            53  C8x C     6.2828   -1.2586
            54  C8x C     6.2828   -2.7034
            55  C8x C     6.9103   -1.6276
            56  C8y C     6.9103   -2.3448
            57  X   Cl    7.5241   -2.7034
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 2
            54   53  55 1
            55   54  56 1
            56   56  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   55  56 2
///
ENTRY       C06388                      Compound
NAME        2-Aryl-2-methylmalonate
FORMULA     C4H5O4R
REACTION    R05173
ENZYME      4.1.1.76
DBLINKS     PubChem: 8624
            ChEBI: 15849
ATOM        9
            1   C1d C    -0.0793   -0.2379
            2   C6a C    -0.8034    0.1793
            3   C6a C     0.6483    0.1793
            4   C1a C    -0.0793   -1.0690
            5   R   R     0.6276   -0.6069
            6   O6a O    -1.5241   -0.2379
            7   O6a O    -0.8034    1.0138
            8   O6a O     1.3621   -0.2379
            9   O6a O     0.6483    1.0138
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
///
ENTRY       C06389                      Compound
NAME        2-Arylpropionate
FORMULA     C3H5O2R
REACTION    R05173
ENZYME      4.1.1.76
DBLINKS     PubChem: 8625
            ChEBI: 16333
ATOM        6
            1   C1c C     0.3586   -0.2103
            2   C6a C    -0.3586    0.2069
            3   C1a C     1.0759    0.2069
            4   R   R     0.3586   -1.0345
            5   O6a O    -1.0759   -0.2103
            6   O6a O    -0.3586    1.0379
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
///
ENTRY       C06390                      Compound
NAME        16-alpha-Hydroxypregnenolone;
            16alpha-Hydroxypregnenolone
FORMULA     C21H32O3
MASS        332.2351
REACTION    R05174
ENZYME      4.2.1.98
DBLINKS     CAS: 520-88-7
            PubChem: 8626
            ChEBI: 771
            NIKKAJI: J564.832G
ATOM        24
            1   C1y C    29.3624  -18.3228
            2   C1y C    30.5405  -17.6345
            3   C1y C    28.1958  -17.6462
            4   C1x C    29.3739  -19.6759
            5   C1z C    30.5465  -16.2871
            6   C1x C    32.9085  -17.5818
            7   C1z C    27.0409  -18.3285
            8   C1x C    28.1841  -16.2988
            9   C2x C    28.2015  -20.3409
            10  C1y C    31.7188  -15.6105
            11  C1x C    29.3565  -15.6165
            12  C1a C    30.4121  -14.5956
            13  C1y C    32.8852  -16.2930
            14  C2y C    27.0409  -19.6700
            15  C1x C    25.8802  -17.6637
            16  C1a C    26.9244  -16.6664
            17  C5a C    31.7188  -14.2457
            18  O1a O    34.0635  -15.6047
            19  C1x C    25.8802  -20.3467
            20  C1x C    24.7371  -18.3285
            21  C1a C    32.8618  -13.5808
            22  O5a O    30.5696  -13.5867
            23  C1y C    24.7371  -19.6700
            24  O1a O    23.5881  -20.3233
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1 #Up
            17   13  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   17  22 2
            22   19  23 1
            23   23  24 1 #Up
            24    8  11 1
            25    9  14 2
            26   10  13 1
            27   20  23 1
///
ENTRY       C06391                      Compound
NAME        Algestone
FORMULA     C21H30O4
MASS        346.2144
DBLINKS     CAS: 595-77-7
            PubChem: 8627
            ChEBI: 763
            NIKKAJI: J13.587I
ATOM        25
            1   C1x C    17.5062  -16.3482
            2   C5x C    17.5062  -17.7061
            3   C2x C    18.6821  -18.3847
            4   C2y C    19.8578  -17.7061
            5   C1z C    19.8578  -16.3482
            6   C1x C    18.6821  -15.6692
            7   C1x C    21.0338  -18.3847
            8   C1x C    22.2095  -17.7061
            9   C1y C    22.2095  -16.3482
            10  C1y C    21.0338  -15.6692
            11  C1y C    23.3855  -15.6692
            12  C1z C    23.3855  -14.3117
            13  C1x C    22.2095  -13.6329
            14  C1x C    21.0338  -14.3117
            15  C1x C    25.7370  -15.6692
            16  C1y C    25.7370  -14.3117
            17  C1z C    24.5612  -13.6329
            18  C1a C    23.4124  -12.9540
            19  C1a C    19.8548  -14.9514
            20  O5x O    16.3056  -18.3994
            21  C5a C    24.5608  -12.2091
            22  O5a O    23.3643  -11.5188
            23  C1a C    25.7827  -11.5033
            24  O1a O    25.7647  -12.9072
            25  O1a O    27.1608  -14.3033
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22    5  19 1 #Up
            23    2  20 2
            24   17  21 1 #Up
            25   21  22 2
            26   21  23 1
            27   17  24 1 #Down
            28   16  25 1 #Down
///
ENTRY       C06392                      Compound
NAME        16,17-Didehydropregnenolone
FORMULA     C21H30O2
MASS        314.2246
REACTION    R05174
ENZYME      4.2.1.98
DBLINKS     PubChem: 8628
            ChEBI: 27486
            NIKKAJI: J22.717J
ATOM        23
            1   C1y C    28.8559  -17.6234
            2   C1y C    30.0196  -18.2841
            3   C1z C    27.7040  -18.2900
            4   C1x C    28.8442  -16.2783
            5   C1y C    31.1892  -17.6117
            6   C1x C    30.0313  -19.6350
            7   C2y C    27.7040  -19.6290
            8   C1x C    26.5462  -17.6409
            9   C1a C    27.5871  -16.6351
            10  C1x C    30.0138  -15.5882
            11  C1z C    31.1950  -16.2608
            12  C1x C    33.5574  -17.6234
            13  C2x C    28.8619  -20.3016
            14  C1x C    26.5462  -20.3074
            15  C1x C    25.4058  -18.2900
            16  C2y C    32.3704  -15.5825
            17  C1a C    31.0605  -14.5708
            18  C2x C    33.5342  -16.2725
            19  C1y C    25.4058  -19.6290
            20  C5a C    32.3704  -14.2201
            21  O1a O    24.2538  -20.2899
            22  C1a C    33.5108  -13.5592
            23  O5a O    31.2184  -13.5592
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1
            20   19  21 1 #Up
            21   20  22 1
            22   20  23 2
            23    7  13 2
            24   10  11 1
            25   15  19 1
            26   16  18 2
///
ENTRY       C06393                      Compound
NAME        2,3-Diaminopropanoate;
            2,3-Diaminopropionate;
            2,3-Diaminopropionic acid;
            2,3-Diaminopropanoic acid
FORMULA     C3H8N2O2
MASS        104.0586
REACTION    R00195
ENZYME      4.3.1.15
DBLINKS     PubChem: 8629
            ChEBI: 18383
            NIKKAJI: J38.128D
ATOM        7
            1   C1c C     0.1000   -0.1759
            2   C6a C    -0.6103    0.2345
            3   C1b C     0.8172    0.2345
            4   N1a N     0.1000   -1.0035
            5   O6a O    -1.3276   -0.1759
            6   O6a O    -0.6103    1.0655
            7   N1a N     1.5310   -0.1759
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C06394                      Compound
NAME        (+)-delta-Cadinene
FORMULA     C15H24
MASS        204.1878
REMARK
REACTION    R02311 R08371
PATHWAY     ko00909  Sesquiterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.2.3.13
DBLINKS     PubChem: 8630
            ChEBI: 15385
            LIPIDMAPS: LMPR0103330001
            KNApSAcK: C00007636
            3DMET: B02012
            NIKKAJI: J12.841D
ATOM        15
            1   C1y C    11.7816  -11.2043
            2   C2y C    11.7850  -10.3767
            3   C1y C    12.4988  -11.6250
            4   C2x C    11.0747  -11.6216
            5   C2y C    12.5057   -9.9664
            6   C1x C    11.0747   -9.9629
            7   C1x C    13.2195  -11.2112
            8   C1c C    12.4954  -12.4526
            9   C2y C    10.3540  -11.2043
            10  C1x C    13.2230  -10.3802
            11  C1a C    12.5092   -9.1388
            12  C1x C    10.3540  -10.3767
            13  C1a C    11.7747  -12.8629
            14  C1a C    13.2126  -12.8698
            15  C1a C     9.6367  -11.6216
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15    7  10 1
            16    9  12 1
///
ENTRY       C06395                      Compound
NAME        [Protein]-L-serine
FORMULA     C4H6N2O3R2
REACTION    R05175
ENZYME      5.1.1.16
DBLINKS     PubChem: 8631
ATOM        11
            1   C1c C    22.7246  -16.8283
            2   C5a C    21.5082  -17.5326
            3   N1b N    22.7246  -15.4315
            4   C1b C    23.9295  -17.5326
            5   N1b N    20.2976  -16.8283
            6   O5a O    21.5082  -18.9353
            7   C5a C    21.5082  -14.7330
            8   O1a O    25.1402  -16.8283
            9   R   R    19.0870  -17.5326
            10  O5a O    21.5082  -13.3361
            11  R   R    20.2976  -15.4315
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C06396                      Compound
NAME        [Protein]-D-serine
FORMULA     C4H6N2O3R2
REACTION    R05175
ENZYME      5.1.1.16
DBLINKS     PubChem: 8632
ATOM        11
            1   C1c C    22.7246  -16.8283
            2   C5a C    21.5082  -17.5326
            3   N1b N    22.7246  -15.4315
            4   C1b C    23.9295  -17.5326
            5   N1b N    20.2976  -16.8283
            6   O5a O    21.5082  -18.9353
            7   C5a C    21.5082  -14.7330
            8   O1a O    25.1402  -16.8283
            9   R   R    19.0870  -17.5326
            10  O5a O    21.5082  -13.3361
            11  R   R    20.2976  -15.4315
BOND        10
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
///
ENTRY       C06397                      Compound
NAME        ADP-D-glycero-D-manno-heptose
FORMULA     C17H27N5O16P2
MASS        619.0928
REACTION    R05176 R05644
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.7.7.-         5.1.3.20
DBLINKS     PubChem: 8633
            ChEBI: 16693
            3DMET: B05188
            NIKKAJI: J1.982.936G
ATOM        40
            1   N4y N    63.7767  -30.0248
            2   C8y C    64.8429  -30.7649
            3   C1y C    62.4890  -30.4444
            4   C8x C    64.2546  -28.6264
            5   C8y C    66.0783  -29.8558
            6   N5x N    64.9769  -32.1924
            7   O2x O    61.3470  -29.5937
            8   C1y C    62.0520  -31.7029
            9   N5x N    65.7054  -28.6323
            10  C8y C    67.3368  -30.4153
            11  C8x C    66.3054  -32.7809
            12  C1y C    60.2399  -30.3861
            13  C1y C    60.6711  -31.7029
            14  O1a O    62.8619  -32.8392
            15  N5x N    67.4941  -31.9011
            16  N1a N    68.4439  -29.5878
            17  C1b C    58.9172  -29.9550
            18  O1a O    60.2224  -33.0198
            19  O2b O    57.8800  -30.8872
            20  P1b P    56.4818  -30.8872
            21  O2c O    55.0891  -30.8872
            22  O1c O    56.4759  -32.2797
            23  O1c O    56.4759  -29.4946
            24  P1b P    53.6966  -30.8813
            25  O1c O    53.6907  -32.2740
            26  O2b O    52.3039  -30.8813
            27  O1c O    53.6907  -29.4829
            28  C1y C    48.6915  -31.7378
            29  O2x O    49.8685  -30.9863
            30  C1y C    48.7498  -33.1304
            31  C1c C    47.4503  -31.0853
            32  C1y C    51.1154  -31.6329
            33  C1y C    49.9792  -33.7829
            34  O1a O    47.5669  -33.8762
            35  C1b C    47.7359  -29.7159
            36  O1a O    46.2734  -31.8369
            37  C1y C    51.1620  -33.0313
            38  O1a O    50.0375  -35.1756
            39  O1a O    49.1284  -29.7159
            40  O1a O    52.4031  -33.6839
BOND        43
            1     8  14 1 #Down
            2    10  15 2
            3    10  16 1
            4    12  17 1 #Up
            5    13  18 1 #Down
            6    17  19 1
            7    19  20 1
            8    20  21 1
            9    20  22 1
            10   20  23 2
            11   21  24 1
            12   24  25 1
            13   24  26 1
            14   24  27 2
            15    5   9 1
            16   11  15 1
            17   12  13 1
            18    1   2 1
            19    3   1 1 #Up
            20    1   4 1
            21    2   5 2
            22    2   6 1
            23    3   7 1
            24    3   8 1
            25    4   9 2
            26    5  10 1
            27    6  11 2
            28    7  12 1
            29    8  13 1
            30   28  29 1
            31   28  30 1
            32   28  31 1 #Up
            33   29  32 1
            34   30  33 1
            35   30  34 1 #Down
            36   31  35 1
            37   31  36 1 #Down
            38   32  37 1
            39   32  26 1 #Down
            40   33  38 1 #Up
            41   35  39 1
            42   37  40 1 #Up
            43   33  37 1
///
ENTRY       C06398                      Compound
NAME        ADP-L-glycero-D-manno-heptose
FORMULA     C17H27N5O16P2
MASS        619.0928
REACTION    R05176
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      5.1.3.20
DBLINKS     PubChem: 8634
            ChEBI: 15915
            3DMET: B05189
            NIKKAJI: J1.691.272G
ATOM        40
            1   N4y N    63.7840  -30.0503
            2   C8y C    64.8502  -30.7904
            3   C1y C    62.4963  -30.4699
            4   C8x C    64.2619  -28.6519
            5   C8y C    66.0856  -29.8814
            6   N5x N    64.9842  -32.2179
            7   O2x O    61.3543  -29.6193
            8   C1y C    62.0593  -31.7284
            9   N5x N    65.7127  -28.6578
            10  C8y C    67.3441  -30.4408
            11  C8x C    66.3127  -32.8064
            12  C1y C    60.2472  -30.4116
            13  C1y C    60.6784  -31.7284
            14  O1a O    62.8692  -32.8647
            15  N5x N    67.5014  -31.9266
            16  N1a N    68.4512  -29.6134
            17  C1b C    58.9245  -29.9805
            18  O1a O    60.2297  -33.0454
            19  O2b O    57.8873  -30.9128
            20  P1b P    56.4891  -30.9128
            21  O2c O    55.0964  -30.9128
            22  O1c O    56.4832  -32.3053
            23  O1c O    56.4832  -29.5201
            24  P1b P    53.7039  -30.9068
            25  O1c O    53.6980  -32.2995
            26  O2b O    52.3112  -30.9068
            27  O1c O    53.6980  -29.5084
            28  C1y C    48.6988  -31.7634
            29  O2x O    49.8758  -31.0118
            30  C1y C    48.7571  -33.1559
            31  C1c C    47.4576  -31.1108
            32  C1y C    51.1227  -31.6584
            33  C1y C    49.9865  -33.8085
            34  O1a O    47.5742  -33.9017
            35  C1b C    47.7432  -29.7414
            36  O1a O    46.2807  -31.8624
            37  C1y C    51.1693  -33.0569
            38  O1a O    50.0448  -35.2011
            39  O1a O    49.1357  -29.7414
            40  O1a O    52.4104  -33.7094
BOND        43
            1     8  14 1 #Down
            2    10  15 2
            3    10  16 1
            4    12  17 1 #Up
            5    13  18 1 #Down
            6    17  19 1
            7    19  20 1
            8    20  21 1
            9    20  22 1
            10   20  23 2
            11   21  24 1
            12   24  25 1
            13   24  26 1
            14   24  27 2
            15    5   9 1
            16   11  15 1
            17   12  13 1
            18    1   2 1
            19    3   1 1 #Up
            20    1   4 1
            21    2   5 2
            22    2   6 1
            23    3   7 1
            24    3   8 1
            25    4   9 2
            26    5  10 1
            27    6  11 2
            28    7  12 1
            29    8  13 1
            30   28  29 1
            31   28  30 1
            32   28  31 1 #Up
            33   29  32 1
            34   30  33 1
            35   30  34 1 #Down
            36   31  35 1
            37   31  36 1 #Up
            38   32  37 1
            39   32  26 1 #Down
            40   33  38 1 #Up
            41   35  39 1
            42   37  40 1 #Up
            43   33  37 1
///
ENTRY       C06399                      Compound
NAME        Hydrogenobyrinate;
            Hydrogenobyrinic acid
FORMULA     C45H60N4O14
MASS        880.4106
REACTION    R05177 R05224
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      5.4.1.2         6.3.5.9
DBLINKS     PubChem: 8635
            ChEBI: 17926
            3DMET: B05190
            NIKKAJI: J2.144.750A
ATOM        63
            1   C1z C    -1.6069    0.6897
            2   C1y C    -1.6069   -0.8069
            3   C1z C    -1.9793    1.4276
            4   N2x N    -0.7966    0.8172
            5   C1a C    -2.4069    0.4793
            6   C1y C    -1.9793   -1.5414
            7   N1x N    -0.7966   -0.9276
            8   C1y C    -1.3897    2.0035
            9   C1b C    -2.7931    1.4345
            10  C1a C    -2.1931    2.2207
            11  C2y C    -0.6655    1.6172
            12  C1z C    -1.3931   -2.1069
            13  C1b C    -2.7828   -1.6724
            14  C2y C    -0.6690   -1.7345
            15  C1b C    -1.3759    2.8172
            16  C6a C    -3.1931    2.1448
            17  C2y C     0.0828    1.8966
            18  C1b C    -1.4000   -2.9241
            19  C1a C    -0.6103   -2.3138
            20  C6a C    -3.0655   -2.4379
            21  C2y C     0.0828   -2.0138
            22  C1b C    -2.0759    3.2310
            23  O6a O    -4.0069    2.1483
            24  O6a O    -2.7828    2.8414
            25  C2y C     0.8069    1.5931
            26  C1a C     0.0759    2.7207
            27  C1b C    -2.1103   -3.3345
            28  O6a O    -3.8690   -2.5690
            29  O6a O    -2.5483   -3.0621
            30  C2y C     0.8138   -1.7069
            31  C1a C     0.0759   -2.8345
            32  C6a C    -2.0690    4.0483
            33  C1z C     1.5138    2.0069
            34  N2x N     0.9793    0.7931
            35  C6a C    -2.1138   -4.1552
            36  C1y C     1.5276   -2.0931
            37  N2x N     0.9655   -0.9069
            38  O6a O    -2.7724    4.4621
            39  O6a O    -1.3586    4.4483
            40  C1y C     2.1207    1.4655
            41  C1b C     1.5103    2.8310
            42  C1a C     0.7241    2.2138
            43  C2y C     1.7966    0.7138
            44  O6a O    -2.8241   -4.5586
            45  O6a O    -1.4138   -4.5655
            46  C1z C     2.1241   -1.5379
            47  C1b C     1.6069   -2.9035
            48  C2y C     1.7724   -0.7966
            49  C1b C     2.9345    1.4690
            50  C6a C     2.2138    3.2414
            51  C2x C     2.0966   -0.0414
            52  C1a C     2.9103   -1.3241
            53  C1a C     2.4276   -2.3069
            54  C1b C     2.3517   -3.2483
            55  C1b C     3.3379    2.1793
            56  O6a O     2.2138    4.0586
            57  O6a O     2.9241    2.8345
            58  C6a C     2.4310   -4.0586
            59  C6a C     4.1552    2.1862
            60  O6a O     1.7621   -4.5276
            61  O6a O     3.1793   -4.3931
            62  O6a O     4.5621    2.8931
            63  O6a O     4.5690    1.4759
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 2
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1 #Down
            18   12  19 1 #Up
            19   13  20 1
            20   14  21 2
            21   15  22 1
            22   16  23 1
            23   16  24 2
            24   17  25 2
            25   17  26 1
            26   18  27 1
            27   20  28 1
            28   20  29 2
            29   21  30 1
            30   21  31 1
            31   22  32 1
            32   25  33 1
            33   25  34 1
            34   27  35 1
            35   30  36 1
            36   30  37 2
            37   32  38 1
            38   32  39 2
            39   33  40 1
            40   33  41 1 #Up
            41   33  42 1 #Down
            42   34  43 2
            43   35  44 1
            44   35  45 2
            45   36  46 1
            46   36  47 1 #Down
            47   37  48 1
            48   40  49 1 #Down
            49   41  50 1
            50   43  51 1
            51   46  52 1
            52   46  53 1
            53   47  54 1
            54   49  55 1
            55   50  56 1
            56   50  57 2
            57   54  58 1
            58   55  59 1
            59   58  60 1
            60   58  61 2
            61   59  62 1
            62   59  63 2
            63    8  11 1
            64   12  14 1
            65   40  43 1
            66   46  48 1
            67   48  51 2
///
ENTRY       C06400                      Compound
NAME        1-alpha-D-{(1,4)-alpha-D-Glucosyl}(n-1)-alpha-D-glucopyranoside;
            4-alpha-D-(1,4-alpha-D-Glucanosyl)n trehalose
FORMULA     C12H22O11(C6H10O5)n
REMARK      Same as: G10589
REACTION    R01824
ENZYME      5.4.99.15
DBLINKS     PubChem: 8636
ATOM        34
            1   C1y C    -0.7138   -0.4000
            2   C1y C    -0.7138    0.4207
            3   O2a O    -1.7276   -0.8069
            4   C1y C    -0.0034   -0.8069
            5   O2x O    -0.0034    0.8345
            6   C1b C    -1.4241    0.8345
            7   C1y C    -2.4379   -1.2207
            8   C1y C     0.7034   -0.4000
            9   O1a O    -0.0034   -1.6276
            10  C1y C     0.7034    0.4207
            11  O1a O    -2.1345    0.4207
            12  O2x O    -3.1448   -0.8069
            13  C1y C    -2.4379   -2.0414
            14  O1a O     1.4138   -0.8069
            15  O2a O     1.4138    0.8345
            16  C1y C    -3.8586   -1.2207
            17  C1y C    -3.1448   -2.4483
            18  O1a O    -1.6172   -2.4483
            19  C1y C     2.4724    1.2414
            20  C1y C    -3.8586   -2.0414
            21  C1b C    -4.5655   -0.8069
            22  O1a O    -3.1517   -3.3207
            23  O2x O     3.1828    0.8345
            24  C1y C     2.4724    2.0621
            25  O1a O    -4.5655   -2.4517
            26  O1a O    -5.2828   -1.2207
            27  C1y C     3.8931    1.2414
            28  C1y C     3.1828    2.4759
            29  O1a O     1.7621    2.4759
            30  C1y C     3.8931    2.0621
            31  C1b C     4.6034    0.8345
            32  O1a O     3.1966    3.2793
            33  O1a O     4.7310    2.4483
            34  O1a O     5.3172    1.2414
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Down
            29   27  30 1
            30   27  31 1 #Up
            31   28  32 1 #Up
            32   30  33 1 #Down
            33   31  34 1
            34    8  10 1
            35   17  20 1
            36   28  30 1
BRACKET     1    -1.1172   -1.0000   -1.1172   -0.1621
            1     2.0207    1.4483    2.0207    0.6379
            1  n
  ORIGINAL  1    1   2   4   5   6   8   9  10  11  14  15
  REPEAT    1
///
ENTRY       C06403                      Compound
NAME        [Ribulose-1,5-bisphosphate-carboxylase]-lysine
FORMULA     C7H13N3O2R2
REACTION    R05179
ENZYME      2.1.1.127
DBLINKS     PubChem: 8639
ATOM        14
            1   C1c C    25.9751  -22.0388
            2   C5a C    24.7646  -22.7405
            3   N1b N    25.9751  -20.6412
            4   C1b C    27.1854  -22.7405
            5   N1b N    23.5481  -22.0388
            6   O5a O    24.7646  -24.1382
            7   C5a C    24.7646  -19.9395
            8   C1b C    28.3959  -22.0388
            9   R   R    22.3376  -22.7405
            10  O5a O    23.5481  -20.6412
            11  R   R    24.7646  -18.5419
            12  C1b C    29.6064  -22.7405
            13  C1b C    30.8228  -22.0388
            14  N1a N    32.0333  -22.7405
BOND        13
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
///
ENTRY       C06404                      Compound
NAME        [Ribulose-1,5-bisphosphate-carboxylase]-N6-methyl-L-lysine
FORMULA     C8H15N3O2R2
REACTION    R05179
ENZYME      2.1.1.127
DBLINKS     PubChem: 8640
ATOM        15
            1   C1c C    25.3452  -22.0389
            2   C5a C    24.1347  -22.7406
            3   N1b N    25.3452  -20.6413
            4   C1b C    26.5555  -22.7406
            5   N1b N    22.9182  -22.0389
            6   O5a O    24.1347  -24.1383
            7   C5a C    24.1347  -19.9396
            8   C1b C    27.7660  -22.0389
            9   R   R    21.7077  -22.7406
            10  O5a O    22.9182  -20.6413
            11  R   R    24.1347  -18.5419
            12  C1b C    28.9765  -22.7406
            13  C1b C    30.1929  -22.0389
            14  N1b N    31.4033  -22.7406
            15  C1a C    32.6158  -22.0406
BOND        14
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
///
ENTRY       C06406                      Compound
NAME        Precorrin 3B
FORMULA     C43H50N4O17
MASS        894.3171
REACTION    R05180 R05217
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      1.14.13.83      2.1.1.131
DBLINKS     PubChem: 8641
            ChEBI: 27711
            3DMET: B02013
            NIKKAJI: J2.767.299J
ATOM        64
            1   C1z C    -1.6931    0.7517
            2   C1z C    -2.0655    1.4931
            3   C1z C    -2.0828   -0.0034
            4   N1x N    -0.8793    0.8793
            5   O7x O    -2.8724    1.2931
            6   C1y C    -1.4759    2.0724
            7   C1x C    -2.4793    2.2069
            8   C1a C    -1.8586    2.2862
            9   C8y C    -1.6931   -0.7552
            10  C1a C    -2.6690   -0.5828
            11  O1a O    -2.8759    0.2069
            12  C2y C    -0.7448    1.6828
            13  C7x C    -3.2759    1.9966
            14  C1b C    -1.4621    2.8897
            15  C8y C    -2.0655   -1.4931
            16  N4x N    -0.8793   -0.8759
            17  C2x C     0.0034    1.9621
            18  O6a O    -4.0690    2.2138
            19  C1b C    -2.1690    3.3069
            20  C8y C    -1.4793   -2.0586
            21  C1b C    -2.8724   -1.6241
            22  C8y C    -0.7517   -1.6862
            23  C2y C     0.7345    1.6586
            24  C6a C    -2.1586    4.1276
            25  C1b C    -1.4862   -2.8793
            26  C6a C    -3.1621   -2.3897
            27  C1x C     0.0034   -1.9655
            28  C1z C     1.4379    2.0759
            29  N2x N     0.9034    0.8552
            30  O6a O    -2.8655    4.5448
            31  O6a O    -1.4448    4.5310
            32  C1b C    -2.2034   -3.2931
            33  O6a O    -3.9655   -2.5241
            34  O6a O    -2.6414   -3.0207
            35  C8y C     0.7414   -1.6586
            36  C1y C     2.0552    1.5310
            37  C1b C     1.4379    2.9035
            38  C1a C     0.6483    2.2793
            39  C2y C     1.7207    0.7759
            40  C6a C    -2.2069   -4.1172
            41  C8y C     1.4586   -2.0448
            42  N4x N     0.8862   -0.8552
            43  C1b C     2.8724    1.5345
            44  C6a C     2.1448    3.3138
            45  C2x C     2.0310    0.0172
            46  O6a O    -2.9138   -4.5241
            47  O6a O    -1.5000   -4.5310
            48  C8y C     2.0586   -1.4897
            49  C1b C     1.5379   -2.8586
            50  C8y C     1.7000   -0.7414
            51  C1b C     3.2793    2.2448
            52  O6a O     2.1414    4.1345
            53  O6a O     2.8621    2.9103
            54  C1b C     2.8483   -1.2724
            55  C1b C     2.2862   -3.2034
            56  C6a C     4.1000    2.2517
            57  C6a C     3.4276   -1.8448
            58  C6a C     2.3655   -4.0207
            59  O6a O     4.5069    2.9690
            60  O6a O     4.5172    1.5414
            61  O6a O     4.2207   -1.6276
            62  O6a O     3.2241   -2.6414
            63  O6a O     1.6897   -4.4897
            64  O6a O     3.1172   -4.3621
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1 #Up
            10    3  11 1 #Down
            11    4  12 1
            12    5  13 1
            13    6  14 1 #Down
            14    9  15 2
            15    9  16 1
            16   12  17 2
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   22  27 1
            27   23  28 1
            28   23  29 2
            29   24  30 1
            30   24  31 2
            31   25  32 1
            32   26  33 1
            33   26  34 2
            34   27  35 1
            35   28  36 1
            36   28  37 1 #Up
            37   28  38 1 #Down
            38   29  39 1
            39   32  40 1
            40   35  41 2
            41   35  42 1
            42   36  43 1 #Down
            43   37  44 1
            44   39  45 2
            45   40  46 1
            46   40  47 2
            47   41  48 1
            48   41  49 1
            49   42  50 1
            50   43  51 1
            51   44  52 1
            52   44  53 2
            53   48  54 1
            54   49  55 1
            55   51  56 1
            56   54  57 1
            57   55  58 1
            58   56  59 1
            59   56  60 2
            60   57  61 1
            61   57  62 2
            62   58  63 1
            63   58  64 2
            64    6  12 1
            65    7  13 1
            66   20  22 2
            67   36  39 1
            68   45  50 1
            69   48  50 2
///
ENTRY       C06407                      Compound
NAME        Precorrin 4
FORMULA     C44H52N4O17
MASS        908.3327
REACTION    R05180 R05181
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.131       2.1.1.133
DBLINKS     PubChem: 8642
            ChEBI: 16430
            3DMET: B05191
            NIKKAJI: J2.763.145B
ATOM        65
            1   C1z C    -1.6552    0.7483
            2   C2y C    -1.6552   -0.7483
            3   C1z C    -2.0276    1.4862
            4   N1x N    -0.8448    0.8759
            5   C5a C    -2.3655    0.3517
            6   C2y C    -2.0310   -1.4828
            7   N2x N    -0.8483   -0.8690
            8   C1y C    -1.4379    2.0621
            9   C1b C    -2.8448    1.4931
            10  C1a C    -2.2448    2.2828
            11  C2y C    -0.7138    1.6759
            12  C1a C    -2.3724   -0.4655
            13  O5a O    -3.0621    0.7621
            14  C1z C    -1.4414   -2.0483
            15  C1b C    -2.8310   -1.6138
            16  C2y C    -0.7207   -1.6759
            17  C1b C    -1.4276    2.8759
            18  C6a C    -3.2414    2.2034
            19  C2x C     0.0310    1.9552
            20  C1b C    -1.4483   -2.8655
            21  C1a C    -0.6586   -2.2552
            22  C6a C    -3.1172   -2.3793
            23  C1x C     0.0310   -1.9552
            24  C1b C    -2.1276    3.2897
            25  O6a O    -4.0552    2.2103
            26  O6a O    -2.8345    2.9035
            27  C2y C     0.7586    1.6517
            28  C1b C    -2.1621   -3.2759
            29  O6a O    -3.9172   -2.5103
            30  O6a O    -2.6000   -3.0035
            31  C8y C     0.7655   -1.6483
            32  C6a C    -2.1172    4.1069
            33  C1z C     1.4621    2.0655
            34  N2x N     0.9310    0.8517
            35  C6a C    -2.1655   -4.0966
            36  C8y C     1.4793   -2.0345
            37  N4x N     0.9138   -0.8483
            38  O6a O    -2.8207    4.5207
            39  O6a O    -1.4103    4.5103
            40  C2y C     2.0724    1.5241
            41  C1b C     1.4621    2.8897
            42  C1a C     0.6724    2.2724
            43  C2y C     1.7448    0.7759
            44  O6a O    -2.8724   -4.5000
            45  O6a O    -1.4655   -4.5069
            46  C8y C     2.0724   -1.4793
            47  C1b C     1.5586   -2.8448
            48  C8y C     1.7241   -0.7379
            49  C1b C     2.8862    1.5276
            50  C6a C     2.1655    3.3000
            51  C1x C     2.0483    0.0172
            52  C1b C     2.8621   -1.2655
            53  C1b C     2.3034   -3.1862
            54  C1b C     3.2897    2.2414
            55  O6a O     2.1621    4.1172
            56  O6a O     2.8724    2.8931
            57  C6a C     3.4414   -1.8345
            58  C6a C     2.3793   -4.0000
            59  C6a C     4.1069    2.2448
            60  O6a O     4.2276   -1.6172
            61  O6a O     3.2379   -2.6241
            62  O6a O     1.7138   -4.4690
            63  O6a O     3.1276   -4.3345
            64  O6a O     4.5103    2.9517
            65  O6a O     4.5207    1.5379
BOND        69
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    6  15 1
            15    7  16 2
            16    8  17 1 #Down
            17    9  18 1
            18   11  19 2
            19   14  20 1 #Down
            20   14  21 1 #Up
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 2
            26   19  27 1
            27   20  28 1
            28   22  29 1
            29   22  30 2
            30   23  31 1
            31   24  32 1
            32   27  33 1
            33   27  34 2
            34   28  35 1
            35   31  36 2
            36   31  37 1
            37   32  38 1
            38   32  39 2
            39   33  40 1
            40   33  41 1 #Up
            41   33  42 1 #Down
            42   34  43 1
            43   35  44 1
            44   35  45 2
            45   36  46 1
            46   36  47 1
            47   37  48 1
            48   40  49 1
            49   41  50 1
            50   43  51 1
            51   46  52 1
            52   47  53 1
            53   49  54 1
            54   50  55 1
            55   50  56 2
            56   52  57 1
            57   53  58 1
            58   54  59 1
            59   57  60 1
            60   57  61 2
            61   58  62 1
            62   58  63 2
            63   59  64 1
            64   59  65 2
            65    8  11 1
            66   14  16 1
            67   40  43 2
            68   46  48 2
            69   48  51 1
///
ENTRY       C06408                      Compound
NAME        Precorrin 8X;
            Precorrin 8
FORMULA     C45H60N4O14
MASS        880.4106
REACTION    R05149 R05177
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.132       5.4.1.2
DBLINKS     PubChem: 8643
            ChEBI: 28629
            3DMET: B05192
            NIKKAJI: J2.763.156H
ATOM        63
            1   C1z C    -1.6069    0.6621
            2   C1y C    -1.6069   -0.8345
            3   C1z C    -1.9828    1.4000
            4   N2x N    -0.7966    0.7897
            5   C1a C    -2.4069    0.4517
            6   C1y C    -1.9828   -1.5690
            7   N2x N    -0.8000   -0.9552
            8   C1y C    -1.3897    1.9759
            9   C1b C    -2.7966    1.4069
            10  C1a C    -2.1966    2.1931
            11  C2y C    -0.6655    1.5897
            12  C1z C    -1.3931   -2.1345
            13  C1b C    -2.7828   -1.7000
            14  C2y C    -0.6724   -1.7621
            15  C1b C    -1.3793    2.7897
            16  C6a C    -3.1966    2.1172
            17  C2y C     0.0793    1.8690
            18  C1b C    -1.4000   -2.9517
            19  C1a C    -0.6138   -2.3414
            20  C6a C    -3.0690   -2.4655
            21  C1y C     0.0793   -2.0414
            22  C1b C    -2.0793    3.2034
            23  O6a O    -4.0069    2.1207
            24  O6a O    -2.7862    2.8138
            25  C2y C     0.8034    1.5655
            26  C1a C     0.0759    2.6931
            27  C1b C    -2.1138   -3.3621
            28  O6a O    -3.8690   -2.5966
            29  O6a O    -2.5517   -3.0897
            30  C2y C     0.8103   -1.7345
            31  C1a C     0.0759   -2.8621
            32  C6a C    -2.0724    4.0207
            33  C1z C     1.5103    1.9793
            34  N2x N     0.9759    0.7655
            35  C6a C    -2.1172   -4.1828
            36  C2y C     1.5241   -2.1207
            37  N2x N     0.9621   -0.9345
            38  O6a O    -2.7724    4.4345
            39  O6a O    -1.3621    4.4207
            40  C1y C     2.1172    1.4379
            41  C1b C     1.5069    2.8034
            42  C1a C     0.7207    2.1862
            43  C2y C     1.7931    0.6897
            44  O6a O    -2.8241   -4.5862
            45  O6a O    -1.4172   -4.5931
            46  C2y C     2.1207   -1.5655
            47  C1b C     1.6069   -2.9310
            48  C1z C     1.7724   -0.8241
            49  C1b C     2.9345    1.4414
            50  C6a C     2.2138    3.2138
            51  C1x C     2.0966   -0.0690
            52  C1a C     2.9069   -1.3517
            53  C1b C     2.3517   -3.2759
            54  C1a C     2.5655   -0.6069
            55  C1b C     3.3379    2.1517
            56  O6a O     2.2103    4.0310
            57  O6a O     2.9207    2.8069
            58  C6a C     2.4276   -4.0862
            59  C6a C     4.1552    2.1586
            60  O6a O     1.7621   -4.5552
            61  O6a O     3.1759   -4.4207
            62  O6a O     4.5586    2.8655
            63  O6a O     4.5655    1.4483
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 2
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 2
            14    8  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1 #Down
            18   12  19 1 #Up
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   16  23 1
            23   16  24 2
            24   17  25 2
            25   17  26 1
            26   18  27 1
            27   20  28 1
            28   20  29 2
            29   21  30 1
            30   21  31 1 #Down
            31   22  32 1
            32   25  33 1
            33   25  34 1
            34   27  35 1
            35   30  36 1
            36   30  37 2
            37   32  38 1
            38   32  39 2
            39   33  40 1
            40   33  41 1 #Up
            41   33  42 1 #Down
            42   34  43 2
            43   35  44 1
            44   35  45 2
            45   36  46 2
            46   36  47 1
            47   37  48 1
            48   40  49 1 #Down
            49   41  50 1
            50   43  51 1
            51   46  52 1
            52   47  53 1
            53   48  54 1 #Down
            54   49  55 1
            55   50  56 1
            56   50  57 2
            57   53  58 1
            58   55  59 1
            59   58  60 1
            60   58  61 2
            61   59  62 1
            62   59  63 2
            63    8  11 1
            64   12  14 1
            65   40  43 1
            66   46  48 1
            67   48  51 1
///
ENTRY       C06409                      Compound
NAME        [Methionine synthase]-cob(II)alamin
FORMULA     C62H89CoN13O14P. C7H8N4O2R2
COMMENT     inactivated form of methionine synthase(ec 2.1.1.13)
REACTION    R05182
ENZYME      1.16.1.8
DBLINKS     PubChem: 8644
ATOM        106
            1   Z   Co   36.9600  -16.3800 #+
            2   N2x N    35.6300  -15.1200
            3   N1y N    35.6300  -17.7800
            4   N2x N    38.3600  -15.1900
            5   N2x N    38.3600  -17.7800
            6   C1z C    34.4400  -15.3300
            7   C2y C    35.9100  -13.9300
            8   C1y C    34.4400  -17.6400
            9   C2y C    35.8400  -19.0400
            10  C2y C    38.0800  -13.9300
            11  C2y C    39.6200  -15.2600
            12  C2y C    38.0800  -18.9700
            13  C2y C    39.5500  -17.5700
            14  C1z C    33.8800  -14.2100
            15  C1a C    33.2500  -15.6800
            16  C1y C    34.7900  -13.3700
            17  C2y C    36.9600  -13.5100
            18  C1y C    33.8800  -18.6900
            19  C1z C    34.7900  -19.6000
            20  C2y C    36.9600  -19.4600
            21  C1z C    39.2000  -13.3700
            22  C1y C    40.1100  -14.1400
            23  C2x C    40.0400  -16.4500
            24  C1y C    39.2000  -19.5300
            25  C1z C    40.1100  -18.6900
            26  C1b C    31.0100  -14.2100
            27  C1a C    33.5300  -13.0200
            28  C1b C    34.7900  -12.1100
            29  C1a C    36.9600  -12.2500
            30  C1b C    32.5500  -18.8300
            31  C1b C    34.3700  -21.7700
            32  C1a C    35.6300  -22.3300
            33  C1a C    36.9600  -20.7200
            34  C1b C    39.2000  -12.1100
            35  C1a C    37.8000  -10.9900
            36  C1b C    41.3700  -14.1400
            37  C1b C    39.3400  -20.7900
            38  C1a C    41.3000  -18.4100
            39  C1a C    40.5300  -19.8800
            40  C1y C    33.5300  -30.6600
            41  C5a C    30.3800  -13.1600
            42  C1b C    33.7400  -11.4800
            43  C5a C    32.1300  -20.0200
            44  C1b C    33.1800  -22.1200
            45  C5a C    40.2500  -11.4800
            46  C1b C    41.9300  -13.0900
            47  C1b C    40.4600  -21.2800
            48  C1y C    33.1100  -29.4700
            49  O2x O    32.4800  -31.2900
            50  N1a N    29.1900  -13.0900
            51  O5a O    31.0100  -12.0400
            52  C5a C    33.7400  -10.2200
            53  N1a N    30.8700  -20.1600
            54  O5a O    32.9000  -20.9300
            55  C5a C    33.1800  -23.3800
            56  N1a N    40.2500  -10.2200
            57  O5a O    41.3000  -12.1100
            58  C5a C    43.1900  -13.0900
            59  C5a C    40.6000  -22.5400
            60  C1y C    31.9200  -29.4700
            61  O1a O    33.8800  -28.5600
            62  C1y C    31.5000  -30.6600
            63  N1a N    32.6900   -9.5900
            64  O5a O    34.7900   -9.5900
            65  N1b N    32.1300  -24.0100
            66  O5a O    34.2300  -24.0100
            67  N1a N    43.8200  -11.9700
            68  O5a O    43.8200  -14.1400
            69  N1a N    39.5500  -23.2400
            70  O5a O    41.7200  -23.0300
            71  O2b O    31.2200  -28.4900
            72  C1b C    30.3100  -31.0800
            73  C1b C    32.1300  -25.2700
            74  P1b P    29.8200  -27.8600
            75  O1a O    30.0300  -32.3400
            76  C1c C    31.0100  -25.9700
            77  O2b O    31.0100  -27.2300
            78  O1c O    28.7000  -27.2300
            79  O1c O    28.9100  -28.8400
            80  C1a C    29.8900  -25.2700
            81  N4y N    34.8600  -31.0100
            82  C8y C    35.2800  -32.3400
            83  C8y C    36.6800  -32.3400
            84  N5x N    37.1000  -31.0800
            85  C8x C    35.9800  -30.2400
            86  C8x C    34.5800  -33.5300
            87  C8y C    35.2800  -34.7900
            88  C8y C    36.6100  -34.7900
            89  C8x C    37.3100  -33.6000
            90  C1a C    34.5800  -35.9800
            91  C1a C    37.3100  -35.9800
            92  C1c C    42.4200  -27.8600
            93  C1b C    41.2300  -28.5600
            94  C5a C    43.6800  -28.5600
            95  N1b N    42.4200  -26.4600
            96  C8y C    40.0400  -27.8600
            97  N1b N    44.8700  -27.8600
            98  O5a O    43.6800  -29.9600
            99  C5a C    43.6800  -25.7600
            100 C8x C    39.9700  -26.4600
            101 N4x N    38.7100  -28.2800
            102 R   R    46.0600  -28.5600
            103 O5a O    44.8700  -26.4600
            104 R   R    43.6800  -24.3600
            105 N5x N    38.6400  -26.0400
            106 C8x C    37.8700  -27.1600
BOND        113
            1     1   3 1
            2     2   6 1
            3     2   7 2
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     4  11 2
            8     5  12 2
            9     5  13 1
            10    6  14 1
            11    6  15 1 #Down
            12    7  16 1
            13    7  17 1
            14    8  18 1
            15    9  19 1
            16    9  20 2
            17   10  21 1
            18   11  22 1
            19   11  23 1
            20   12  24 1
            21   13  25 1
            22   14  26 1 #Up
            23   14  27 1 #Down
            24   16  28 1 #Down
            25   17  29 1
            26   18  30 1 #Up
            27   19  31 1 #Down
            28   19  32 1 #Up
            29   20  33 1
            30   21  34 1 #Up
            31   21  35 1 #Down
            32   22  36 1 #Down
            33   24  37 1 #Down
            34   25  38 1
            35   25  39 1
            36   26  41 1
            37   28  42 1
            38   30  43 1
            39   31  44 1
            40   34  45 1
            41   36  46 1
            42   37  47 1
            43   40  48 1
            44   40  49 1
            45   41  50 1
            46   41  51 2
            47   42  52 1
            48   43  53 1
            49   43  54 2
            50   44  55 1
            51   45  56 1
            52   45  57 2
            53   46  58 1
            54   47  59 1
            55   48  60 1
            56   48  61 1 #Up
            57   62  49 1
            58   52  63 1
            59   52  64 2
            60   55  65 1
            61   55  66 2
            62   58  67 1
            63   58  68 2
            64   59  69 1
            65   59  70 2
            66   60  71 1 #Up
            67   62  72 1 #Down
            68   65  73 1
            69   71  74 1
            70   72  75 1
            71   73  76 1
            72   74  77 1
            73   74  78 1
            74   74  79 2
            75   76  80 1 #Down
            76    6   8 1
            77   10  17 2
            78   12  20 1
            79   13  23 2
            80   14  16 1
            81   18  19 1
            82   21  22 1
            83   24  25 1
            84   60  62 1
            85   76  77 1
            86   40  81 1 #Up
            87   81  82 1
            88   82  83 2
            89   83  84 1
            90   84  85 2
            91   81  85 1
            92   82  86 1
            93   86  87 2
            94   87  88 1
            95   88  89 2
            96   83  89 1
            97   87  90 1
            98   88  91 1
            99   92  93 1
            100  92  94 1
            101  92  95 1 #Down
            102  93  96 1
            103  94  97 1
            104  94  98 2
            105  95  99 1
            106  96 100 2
            107  96 101 1
            108  97 102 1
            109  99 103 2
            110  99 104 1
            111 100 105 1
            112 101 106 1
            113 105 106 2
///
ENTRY       C06410                      Compound
NAME        [Methionine synthase]-methylcob(I)alamin
FORMULA     C63H92CoN13O14P. C7H8N4O2R2
REACTION    R05182
ENZYME      1.16.1.8
DBLINKS     PubChem: 8645
ATOM        107
            1   Z   Co   38.0800  -18.2000 #+
            2   N2x N    36.7500  -16.9400
            3   N1y N    36.7500  -19.6000
            4   N2x N    39.4800  -17.0100
            5   N2x N    39.4800  -19.6000
            6   C1z C    35.5600  -17.1500
            7   C2y C    37.0300  -15.7500
            8   C1y C    35.5600  -19.4600
            9   C2y C    36.9600  -20.8600
            10  C2y C    39.2000  -15.7500
            11  C2y C    40.7400  -17.0800
            12  C2y C    39.2000  -20.7900
            13  C2y C    40.6700  -19.3900
            14  C1z C    35.0000  -16.0300
            15  C1a C    34.3700  -17.5000
            16  C1y C    35.9100  -15.1900
            17  C2y C    38.0800  -15.3300
            18  C1y C    35.0000  -20.5100
            19  C1z C    35.9100  -21.4200
            20  C2y C    38.0800  -21.2800
            21  C1z C    40.3200  -15.1900
            22  C1y C    41.2300  -15.9600
            23  C2x C    41.1600  -18.2700
            24  C1y C    40.3200  -21.3500
            25  C1z C    41.2300  -20.5100
            26  C1b C    32.1300  -16.0300
            27  C1a C    34.6500  -14.8400
            28  C1b C    35.9100  -13.9300
            29  C1a C    38.0800  -14.0700
            30  C1b C    33.6700  -20.6500
            31  C1b C    35.4900  -23.5900
            32  C1a C    36.7500  -24.1500
            33  C1a C    38.0800  -22.5400
            34  C1b C    40.3200  -13.9300
            35  C1a C    38.9200  -12.8100
            36  C1b C    42.4900  -15.9600
            37  C1b C    40.4600  -22.6100
            38  C1a C    42.4200  -20.2300
            39  C1a C    41.6500  -21.7000
            40  C1y C    34.6500  -32.4800
            41  C5a C    31.5000  -14.9800
            42  C1b C    34.8600  -13.3000
            43  C5a C    33.2500  -21.8400
            44  C1b C    34.3000  -23.9400
            45  C5a C    41.3700  -13.3000
            46  C1b C    43.0500  -14.9100
            47  C1b C    41.5800  -23.1000
            48  C1y C    34.2300  -31.2900
            49  O2x O    33.6000  -33.1100
            50  N1a N    30.3100  -14.9100
            51  O5a O    32.1300  -13.8600
            52  C5a C    34.8600  -12.0400
            53  N1a N    31.9900  -21.9800
            54  O5a O    34.0200  -22.7500
            55  C5a C    34.3000  -25.2000
            56  N1a N    41.3700  -12.0400
            57  O5a O    42.4200  -13.9300
            58  C5a C    44.3100  -14.9100
            59  C5a C    41.7200  -24.3600
            60  C1y C    33.0400  -31.2900
            61  O1a O    35.0000  -30.3800
            62  C1y C    32.6200  -32.4800
            63  N1a N    33.8100  -11.4100
            64  O5a O    35.9100  -11.4100
            65  N1b N    33.2500  -25.8300
            66  O5a O    35.3500  -25.8300
            67  N1a N    44.9400  -13.7900
            68  O5a O    44.9400  -15.9600
            69  N1a N    40.6700  -25.0600
            70  O5a O    42.8400  -24.8500
            71  O2b O    32.3400  -30.3100
            72  C1b C    31.4300  -32.9000
            73  C1b C    33.2500  -27.0900
            74  P1b P    30.9400  -29.6800
            75  O1a O    31.1500  -34.1600
            76  C1c C    32.1300  -27.7900
            77  O2b O    32.1300  -29.0500
            78  O1c O    29.8200  -29.0500
            79  O1c O    30.0300  -30.6600
            80  C1a C    31.0100  -27.0900
            81  N4y N    35.9800  -32.8300
            82  C8y C    36.4000  -34.1600
            83  C8y C    37.8000  -34.1600
            84  N5x N    38.2200  -32.9000
            85  C8x C    37.1000  -32.0600
            86  C8x C    35.7000  -35.3500
            87  C8y C    36.4000  -36.6100
            88  C8y C    37.7300  -36.6100
            89  C8x C    38.4300  -35.4200
            90  C1a C    35.7000  -37.8000
            91  C1a C    38.4300  -37.8000
            92  C1a C    43.0723  -17.4177
            93  C1c C    43.5400  -29.6800
            94  C1b C    42.3500  -30.3800
            95  C5a C    44.8000  -30.3800
            96  N1b N    43.5400  -28.2800
            97  C8y C    41.1600  -29.6800
            98  N1b N    45.9900  -29.6800
            99  O5a O    44.8000  -31.7800
            100 C5a C    44.8000  -27.5800
            101 C8x C    41.0900  -28.2800
            102 N4x N    39.8300  -30.1000
            103 R   R    47.1800  -30.3800
            104 O5a O    45.9900  -28.2800
            105 R   R    44.8000  -26.1800
            106 N5x N    39.7600  -27.8600
            107 C8x C    38.9900  -28.9800
BOND        114
            1     1   3 1
            2     2   6 1
            3     2   7 2
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     4  11 2
            8     5  12 2
            9     5  13 1
            10    6  14 1
            11    6  15 1 #Down
            12    7  16 1
            13    7  17 1
            14    8  18 1
            15    9  19 1
            16    9  20 2
            17   10  21 1
            18   11  22 1
            19   11  23 1
            20   12  24 1
            21   13  25 1
            22   14  26 1 #Up
            23   14  27 1 #Down
            24   16  28 1 #Down
            25   17  29 1
            26   18  30 1 #Up
            27   19  31 1 #Down
            28   19  32 1 #Up
            29   20  33 1
            30   21  34 1 #Up
            31   21  35 1 #Down
            32   22  36 1 #Down
            33   24  37 1 #Down
            34   25  38 1
            35   25  39 1
            36   26  41 1
            37   28  42 1
            38   30  43 1
            39   31  44 1
            40   34  45 1
            41   36  46 1
            42   37  47 1
            43   40  48 1
            44   40  49 1
            45   41  50 1
            46   41  51 2
            47   42  52 1
            48   43  53 1
            49   43  54 2
            50   44  55 1
            51   45  56 1
            52   45  57 2
            53   46  58 1
            54   47  59 1
            55   48  60 1
            56   48  61 1 #Up
            57   62  49 1
            58   52  63 1
            59   52  64 2
            60   55  65 1
            61   55  66 2
            62   58  67 1
            63   58  68 2
            64   59  69 1
            65   59  70 2
            66   60  71 1 #Up
            67   62  72 1 #Down
            68   65  73 1
            69   71  74 1
            70   72  75 1
            71   73  76 1
            72   74  77 1
            73   74  78 1
            74   74  79 2
            75   76  80 1 #Down
            76    6   8 1
            77   10  17 2
            78   12  20 1
            79   13  23 2
            80   14  16 1
            81   18  19 1
            82   21  22 1
            83   24  25 1
            84   60  62 1
            85   76  77 1
            86   40  81 1 #Up
            87   81  82 1
            88   82  83 2
            89   83  84 1
            90   84  85 2
            91   81  85 1
            92   82  86 1
            93   86  87 2
            94   87  88 1
            95   88  89 2
            96   83  89 1
            97   87  90 1
            98   88  91 1
            99    1  92 1
            100  93  94 1
            101  93  95 1
            102  93  96 1 #Down
            103  94  97 1
            104  95  98 1
            105  95  99 2
            106  96 100 1
            107  97 101 2
            108  97 102 1
            109  98 103 1
            110 100 104 2
            111 100 105 1
            112 101 106 1
            113 102 107 1
            114 106 107 2
///
ENTRY       C06411                      Compound
NAME        Flavoprotein
ENZYME      1.1.99.4 (C)    1.3.1.15 (C)    1.4.7.1 (C)     1.5.3.2 (C)
            1.6.99.3 (C)    1.6.99.6 (C)    1.7.99.1 (C)    1.10.3.4 (C)
            1.13.11.17 (C)  1.13.12.1 (C)   1.14.12.5 (C)   1.14.13.10 (C)
            1.14.13.19 (C)  1.14.99.21 (C)  1.16.1.8 (C)    4.1.2.10 (C)
DBLINKS     PubChem: 8646
            ChEBI: 5086
///
ENTRY       C06412                      Compound
NAME        Palmitoyl-protein
COMMENT     generic compound in reaction hierarchy
            palmitoyl group is usually attached to cysteine residue (see
            [CPD:C17202])
REACTION    R01705
ENZYME      3.1.2.22
DBLINKS     PubChem: 8647
///
ENTRY       C06413                      Compound
NAME        Quinoline
FORMULA     C9H7N
MASS        129.0578
REACTION    R05152
ENZYME      1.3.99.17
DBLINKS     CAS: 91-22-5
            PubChem: 8648
            ChEBI: 17362
            KNApSAcK: C00026478
            3DMET: B00959
            NIKKAJI: J3.922E
ATOM        10
            1   C8y C    -0.0034   -0.4138
            2   C8y C     0.0000    0.4172
            3   C8x C    -0.7172   -0.8276
            4   C8x C     0.7138   -0.8276
            5   C8x C    -0.7172    0.8310
            6   N5x N     0.7207    0.8276
            7   C8x C    -1.4345   -0.4138
            8   C8x C     1.4345   -0.4207
            9   C8x C    -1.4345    0.4172
            10  C8x C     1.4379    0.4103
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7   9 1
            11    8  10 1
///
ENTRY       C06414                      Compound
NAME        4-Quinolinecarboxylic acid;
            Quinoline-4-carboxylate;
            Quinoline-4-carboxylic acid;
            Cinchonic acid
FORMULA     C10H7NO2
MASS        173.0477
REACTION    R05183
ENZYME      1.3.99.19
DBLINKS     CAS: 486-74-8
            PubChem: 8649
            ChEBI: 18311
            3DMET: B00960
            NIKKAJI: J6.015A
ATOM        13
            1   C8y C    -0.1655    0.0310
            2   C8y C    -0.1621    0.8621
            3   C8y C     0.5517   -0.3828
            4   C8x C    -0.8793   -0.3793
            5   N5x N     0.5586    1.2759
            6   C8x C    -0.8793    1.2759
            7   C8x C     1.2690    0.0241
            8   C6a C     0.5483   -1.2103
            9   C8x C    -1.6000    0.0310
            10  C8x C     1.2724    0.8552
            11  C8x C    -1.6000    0.8621
            12  O6a O     1.2586   -1.6241
            13  O6a O    -0.1690   -1.6172
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 1
            12    8  13 2
            13    7  10 1
            14    9  11 1
///
ENTRY       C06415                      Compound
NAME        2(1H)-Quinolinone;
            Quinolin-2(1H)-one
FORMULA     C9H7NO
MASS        145.0528
REACTION    R05152
ENZYME      1.3.99.17
DBLINKS     CAS: 59-31-4
            PubChem: 8650
            ChEBI: 18289
            PDB-CCD: OCH
            3DMET: B00961
            NIKKAJI: J4.598E
ATOM        11
            1   C8y C    -0.1966    0.3414
            2   C8y C    -0.2000   -0.4897
            3   N4x N     0.5241    0.7552
            4   C8x C    -0.9103    0.7586
            5   C8x C     0.5172   -0.9034
            6   C8x C    -0.9103   -0.9000
            7   C8y C     1.2414    0.3345
            8   C8x C    -1.6310    0.3414
            9   C8x C     1.2379   -0.4931
            10  C8x C    -1.6310   -0.4897
            11  O5x O     1.9586    0.7448
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 2
            11    7   9 1
            12    8  10 1
///
ENTRY       C06416                      Compound
NAME        Precorrin 5
FORMULA     C45H54N4O17
MASS        922.3484
REACTION    R05181 R05219
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      2.1.1.133       2.1.1.152
DBLINKS     PubChem: 8651
            ChEBI: 27630
            3DMET: B05193
            NIKKAJI: J2.763.198C
ATOM        66
            1   C1z C    -1.6931    0.7552
            2   C2y C    -1.6931   -0.7414
            3   C1z C    -2.0655    1.4966
            4   N1x N    -0.8828    0.8862
            5   C5a C    -2.4035    0.3586
            6   C2y C    -2.0690   -1.4724
            7   N2x N    -0.8862   -0.8621
            8   C1y C    -1.4759    2.0690
            9   C1b C    -2.8828    1.5000
            10  C1a C    -2.2828    2.2897
            11  C2y C    -0.7517    1.6862
            12  C1a C    -2.4103   -0.4552
            13  O5a O    -3.1000    0.7724
            14  C1z C    -1.4793   -2.0414
            15  C1b C    -2.8690   -1.6069
            16  C2y C    -0.7586   -1.6690
            17  C1b C    -1.4655    2.8862
            18  C6a C    -3.2793    2.2103
            19  C2x C    -0.0069    1.9655
            20  C1b C    -1.4862   -2.8586
            21  C1a C    -0.6966   -2.2483
            22  C6a C    -3.1552   -2.3690
            23  C1x C    -0.0069   -1.9483
            24  C1b C    -2.1655    3.3000
            25  O6a O    -4.0931    2.2172
            26  O6a O    -2.8724    2.9103
            27  C2y C     0.7207    1.6586
            28  C1b C    -2.2000   -3.2655
            29  O6a O    -3.9552   -2.5035
            30  O6a O    -2.6379   -2.9931
            31  C2y C     0.7276   -1.6414
            32  C6a C    -2.1586    4.1138
            33  C1z C     1.4241    2.0724
            34  N2x N     0.8897    0.8586
            35  C6a C    -2.2034   -4.0897
            36  C2y C     1.4379   -2.0276
            37  N2x N     0.8759   -0.8414
            38  O6a O    -2.8586    4.5310
            39  O6a O    -1.4483    4.5172
            40  C2y C     2.0345    1.5310
            41  C1b C     1.4241    2.8966
            42  C1a C     0.6345    2.2828
            43  C2y C     1.7069    0.7828
            44  O6a O    -2.9103   -4.4931
            45  O6a O    -1.5035   -4.5000
            46  C2y C     2.0345   -1.4724
            47  C1b C     1.5207   -2.8379
            48  C1z C     1.6862   -0.7310
            49  C1b C     2.8483    1.5345
            50  C6a C     2.1276    3.3069
            51  C1x C     2.0103    0.0276
            52  C1b C     2.8241   -1.2552
            53  C1b C     2.2655   -3.1793
            54  C1a C     2.4793   -0.5103
            55  C1b C     3.2517    2.2483
            56  O6a O     2.1241    4.1241
            57  O6a O     2.8345    2.9035
            58  C6a C     3.4034   -1.8276
            59  C6a C     2.3414   -3.9931
            60  C6a C     4.0690    2.2517
            61  O6a O     4.1897   -1.6069
            62  O6a O     3.1966   -2.6172
            63  O6a O     1.6759   -4.4586
            64  O6a O     3.0897   -4.3276
            65  O6a O     4.4724    2.9621
            66  O6a O     4.4793    1.5448
BOND        70
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    6  15 1
            15    7  16 2
            16    8  17 1 #Down
            17    9  18 1
            18   11  19 2
            19   14  20 1 #Down
            20   14  21 1 #Up
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 2
            26   19  27 1
            27   20  28 1
            28   22  29 1
            29   22  30 2
            30   23  31 1
            31   24  32 1
            32   27  33 1
            33   27  34 2
            34   28  35 1
            35   31  36 1
            36   31  37 2
            37   32  38 1
            38   32  39 2
            39   33  40 1
            40   33  41 1 #Up
            41   33  42 1 #Down
            42   34  43 1
            43   35  44 1
            44   35  45 2
            45   36  46 2
            46   36  47 1
            47   37  48 1
            48   40  49 1
            49   41  50 1
            50   43  51 1
            51   46  52 1
            52   47  53 1
            53   48  54 1 #Down
            54   49  55 1
            55   50  56 1
            56   50  57 2
            57   52  58 1
            58   53  59 1
            59   55  60 1
            60   58  61 1
            61   58  62 2
            62   59  63 1
            63   59  64 2
            64   60  65 1
            65   60  66 2
            66    8  11 1
            67   14  16 1
            68   40  43 2
            69   46  48 1
            70   48  51 1
///
ENTRY       C06417                      Compound
NAME        D-Valine;
            (R)-2-Amino-3-methylbutyric acid
FORMULA     C5H11NO2
MASS        117.079
REMARK
DBLINKS     CAS: 640-68-6
            PubChem: 8652
            ChEBI: 27477
            PDB-CCD: DVA
            3DMET: B02014
            NIKKAJI: J9.198G
ATOM        8
            1   C1c C    24.8500  -19.0764
            2   C1c C    26.0666  -18.3804
            3   C6a C    23.6334  -18.3629
            4   N1a N    24.8442  -20.4802
            5   C1a C    27.2716  -19.0881
            6   C1a C    26.0725  -16.9825
            7   O6a O    22.4226  -19.0589
            8   O6a O    23.6392  -16.9707
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
///
ENTRY       C06418                      Compound
NAME        D-Isoleucine;
            (R)-2-Amino-(S)-3-methylvaleric acid
FORMULA     C6H13NO2
MASS        131.0946
REMARK
DBLINKS     CAS: 443-79-8
            PubChem: 8653
            ChEBI: 27730
            3DMET: B02015
            NIKKAJI: J44.438C
ATOM        9
            1   C1c C    22.4922  -17.1397
            2   C1c C    23.6796  -16.4029
            3   C6a C    21.2581  -16.4789
            4   N1a N    22.5391  -18.5377
            5   C1b C    24.9137  -17.0637
            6   C1a C    23.6387  -15.0049
            7   O6a O    20.1001  -17.2742
            8   O6a O    21.2815  -15.0809
            9   C1a C    26.1069  -16.3268
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     5   9 1
///
ENTRY       C06419                      Compound
NAME        D-Histidine;
            (R)-alpha-Amino-1H-imidazole-4-propionic acid
FORMULA     C6H9N3O2
MASS        155.0695
REMARK
DBLINKS     CAS: 351-50-8
            PubChem: 8654
            ChEBI: 27947
            PDB-CCD: DHI
            3DMET: B02016
            NIKKAJI: J9.194D
ATOM        11
            1   C8y C    24.9301  -16.1704
            2   C1b C    23.7417  -15.4887
            3   C8x C    24.9301  -17.4169
            4   N5x N    27.0970  -16.1704
            5   C1c C    22.5476  -16.1704
            6   N4x N    26.0077  -18.0402
            7   C8x C    27.0970  -17.4169
            8   C6a C    21.3651  -15.4887
            9   N1a N    22.5476  -17.5451
            10  O6a O    20.1709  -16.1704
            11  O6a O    21.3651  -14.1082
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1 #Up
            9     8  10 1
            10    8  11 2
            11    6   7 1
///
ENTRY       C06420                      Compound
NAME        D-Tyrosine;
            (R)-3-(p-Hydroxyphenyl)alanine;
            (R)-2-Amino-3-(p-hydroxyphenyl)propionic acid
FORMULA     C9H11NO3
MASS        181.0739
REMARK
DBLINKS     CAS: 556-02-5
            PubChem: 8655
            ChEBI: 28479
            PDB-CCD: DTY
            3DMET: B02017
            NIKKAJI: J9.196K
ATOM        13
            1   C1c C    20.4668  -17.1797
            2   C6a C    19.2558  -16.4753
            3   C1b C    21.6779  -16.4753
            4   N1a N    20.4668  -18.5771
            5   O6a O    18.0390  -17.1797
            6   O6a O    19.2558  -15.0779
            7   C8y C    22.8889  -17.1797
            8   C8x C    22.8889  -18.5771
            9   C8x C    24.1057  -16.4753
            10  C8x C    24.1057  -19.2757
            11  C8x C    25.3110  -17.1797
            12  C8y C    25.3110  -18.5771
            13  O1a O    26.5278  -19.2757
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 2
            12   12  13 1
            13   11  12 1
///
ENTRY       C06421                      Compound
NAME        alpha-Cellobiose;
            1-beta-D-Glucopyranosyl-4-alpha-D-glucopyranose
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: G00289
DBLINKS     PubChem: 8656
            ChEBI: 28676
            NIKKAJI: J2.129.875A
ATOM        23
            1   C1y C    27.4252  -14.4509
            2   C1y C    27.4252  -13.0479
            3   O2a O    26.2144  -15.1495
            4   C1y C    28.6420  -15.1438
            5   O2x O    28.6420  -12.3492
            6   C1b C    26.2144  -12.3433
            7   C1y C    25.0035  -15.8482
            8   C1y C    29.8531  -14.4509
            9   O1a O    28.6420  -16.5468
            10  C1y C    29.8531  -13.0479
            11  O1a O    25.0035  -13.0479
            12  O2x O    23.7984  -15.1438
            13  C1y C    25.0035  -17.2512
            14  O1a O    31.0640  -15.1438
            15  O1a O    31.0640  -12.3492
            16  C1y C    22.5816  -15.8482
            17  C1y C    23.7984  -17.9441
            18  O1a O    26.2144  -17.9441
            19  C1y C    22.5816  -17.2512
            20  C1b C    21.3648  -15.1438
            21  O1a O    23.7984  -19.3471
            22  O1a O    21.3648  -17.9441
            23  O1a O    20.1539  -15.8482
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       C06422                      Compound
NAME        beta-Cellobiose;
            1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: G00289
DBLINKS     PubChem: 8657
            ChEBI: 36217
            KNApSAcK: C00001134
            PDB-CCD: CBI
            NIKKAJI: J6.676A
ATOM        23
            1   C1y C    27.4252  -14.4509
            2   C1y C    27.4252  -13.0479
            3   O2a O    26.2144  -15.1495
            4   C1y C    28.6420  -15.1438
            5   O2x O    28.6420  -12.3492
            6   C1b C    26.2144  -12.3433
            7   C1y C    25.0035  -15.8482
            8   C1y C    29.8531  -14.4509
            9   O1a O    28.6420  -16.5468
            10  C1y C    29.8531  -13.0479
            11  O1a O    25.0035  -13.0479
            12  O2x O    23.7984  -15.1438
            13  C1y C    25.0035  -17.2512
            14  O1a O    31.0640  -15.1438
            15  O1a O    31.0640  -12.3492
            16  C1y C    22.5816  -15.8482
            17  C1y C    23.7984  -17.9441
            18  O1a O    26.2144  -17.9441
            19  C1y C    22.5816  -17.2512
            20  C1b C    21.3648  -15.1438
            21  O1a O    23.7984  -19.3471
            22  O1a O    21.3648  -17.9441
            23  O1a O    20.1539  -15.8482
BOND        24
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Down
            22   20  23 1
            23    8  10 1
            24   17  19 1
///
ENTRY       C06423                      Compound
NAME        Octanoic acid;
            Caprylic acid;
            Octylic acid
FORMULA     C8H16O2
MASS        144.115
REMARK      Same as: D05220
REACTION    R08157 R08509
PATHWAY     ko00061  Fatty acid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
ENZYME      3.1.2.-
DBLINKS     CAS: 124-07-2
            PubChem: 8658
            ChEBI: 28837
            LIPIDMAPS: LMFA01010008
            LipidBank: DFA0008
            KNApSAcK: C00001231
            PDB-CCD: OCA
            3DMET: B02018
            NIKKAJI: J2.013C
ATOM        10
            1   C1b C    23.8599  -17.3604
            2   C1b C    25.0768  -18.0592
            3   C1b C    22.6486  -18.0592
            4   C1b C    26.2881  -17.3604
            5   C6a C    21.4316  -17.3604
            6   C1b C    27.4992  -18.0592
            7   O6a O    20.2205  -18.0592
            8   O6a O    21.4316  -15.9570
            9   C1b C    28.7162  -17.3604
            10  C1a C    29.9216  -18.0592
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1
///
ENTRY       C06424                      Compound
NAME        Tetradecanoic acid;
            Tetradecanoate;
            Myristic acid
FORMULA     C14H28O2
MASS        228.2089
REMARK
REACTION    R08159
PATHWAY     ko00061  Fatty acid biosynthesis
ENZYME      3.1.2.14
DBLINKS     CAS: 544-63-8
            PubChem: 8659
            ChEBI: 28875 30807
            LIPIDMAPS: LMFA01010014
            LipidBank: DFA0014
            KNApSAcK: C00001228
            PDB-CCD: MYR
            3DMET: B02019
            NIKKAJI: J4.411C
ATOM        16
            1   C1b C    24.4415  -16.8875
            2   C1b C    25.6551  -16.1874
            3   C1b C    23.2280  -16.1874
            4   C1b C    26.8686  -16.8875
            5   C1b C    22.0144  -16.8875
            6   C1b C    28.0822  -16.1874
            7   C1b C    20.8067  -16.1874
            8   C1b C    29.2898  -16.8875
            9   C1b C    19.5992  -16.8875
            10  C1b C    30.4975  -16.1874
            11  C6a C    18.3855  -16.1874
            12  C1b C    31.7111  -16.8875
            13  O6a O    17.1721  -16.8875
            14  O6a O    18.3855  -14.7814
            15  C1b C    32.9246  -16.1874
            16  C1a C    34.1382  -16.8875
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
///
ENTRY       C06425                      Compound
NAME        Icosanoic acid;
            Eicosanoic acid;
            Arachidic acid
FORMULA     C20H40O2
MASS        312.3028
REMARK
REACTION    R08175
PATHWAY     ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      3.1.2.2
DBLINKS     CAS: 506-30-9
            PubChem: 8660
            ChEBI: 28822
            LIPIDMAPS: LMFA01010020
            LipidBank: DFA0020
            KNApSAcK: C00001209
            PDB-CCD: DCR
            3DMET: B02020
            NIKKAJI: J2.607G
ATOM        22
            1   C1b C    23.2055  -16.8716
            2   C1b C    24.4159  -16.1645
            3   C1b C    21.9951  -16.1712
            4   C1b C    25.6263  -16.8647
            5   C1b C    20.7780  -16.8783
            6   C1b C    26.8367  -16.1576
            7   C1b C    19.5745  -16.1781
            8   C1b C    28.0471  -16.8580
            9   C1b C    18.3641  -16.8852
            10  C1b C    29.2575  -16.1509
            11  C1b C    17.1537  -16.1848
            12  C1b C    30.4610  -16.8511
            13  C1b C    15.9433  -16.8919
            14  C1b C    31.6714  -16.1439
            15  C6a C    14.7329  -16.1917
            16  C1b C    32.8818  -16.8444
            17  O6a O    13.5225  -16.8988
            18  O6a O    14.7329  -14.7908
            19  C1b C    34.0991  -16.1372
            20  C1b C    35.3095  -16.8377
            21  C1b C    36.5199  -16.1303
            22  C1a C    37.7303  -16.8241
BOND        21
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
///
ENTRY       C06426                      Compound
NAME        (6Z,9Z,12Z)-Octadecatrienoic acid;
            6,9,12-Octadecatrienoic acid;
            gamma-Linolenic acid;
            Gamolenic acid
FORMULA     C18H30O2
MASS        278.2246
REMARK      Same as: D07213
REACTION    R07063 R08181
PATHWAY     ko00591  Linoleic acid metabolism
            ko01040  Biosynthesis of unsaturated fatty acids
            ko01100  Metabolic pathways
ENZYME      1.14.19.3       3.1.2.2
DBLINKS     CAS: 506-26-3
            PubChem: 8661
            ChEBI: 28661
            LIPIDMAPS: LMFA01030141
            LipidBank: DFA0180
            KNApSAcK: C00001226
            3DMET: B02021
            NIKKAJI: J12.229G
ATOM        20
            1   C2b C    24.3909  -19.4297
            2   C1b C    25.5979  -18.7319
            3   C2b C    22.9893  -19.4297
            4   C2b C    26.8111  -19.4297
            5   C1b C    21.7823  -18.7319
            6   C2b C    28.2130  -19.4297
            7   C1b C    20.5691  -19.4297
            8   C1b C    29.4199  -18.7319
            9   C1b C    19.3496  -18.7193
            10  C2b C    30.6331  -19.4297
            11  C1b C    18.1302  -19.4297
            12  C2b C    32.0286  -19.4297
            13  C6a C    16.9168  -18.7319
            14  C1b C    33.2418  -18.7193
            15  O6a O    15.7100  -19.4297
            16  O6a O    16.9168  -17.3303
            17  C1b C    34.4549  -19.4172
            18  C1b C    35.6683  -18.7131
            19  C1b C    36.8815  -19.4046
            20  C1a C    38.0883  -18.7006
BOND        19
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C06427                      Compound
NAME        (9Z,12Z,15Z)-Octadecatrienoic acid;
            alpha-Linolenic acid;
            9,12,15-Octadecatrienoic acid;
            Linolenate;
            alpha-Linolenate
FORMULA     C18H30O2
MASS        278.2246
REMARK
REACTION    R07859 R07860 R07861 R07864 R07869 R08178
PATHWAY     ko00592  alpha-Linolenic acid metabolism
            ko01040  Biosynthesis of unsaturated fatty acids
            map01060  Biosynthesis of plant secondary metabolites
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
ENZYME      1.13.11.12      1.14.19.-       3.1.1.4         3.1.1.32
            3.1.2.2
DBLINKS     CAS: 463-40-1
            PubChem: 8662
            ChEBI: 27432
            LIPIDMAPS: LMFA01030152
            LipidBank: DFA0191
            KNApSAcK: C00007247
            PDB-CCD: LNL
            3DMET: B02022
            NIKKAJI: J5.773H
ATOM        20
            1   C1b C    22.9537  -16.1663
            2   C1b C    24.1671  -16.8641
            3   C1b C    21.7467  -16.8705
            4   C2b C    25.3869  -16.1599
            5   C1b C    20.5331  -16.1725
            6   C2b C    26.7826  -16.1599
            7   C1b C    19.3197  -16.8767
            8   C1b C    27.9898  -16.8641
            9   C1b C    18.1001  -16.1725
            10  C2b C    29.2032  -16.1599
            11  C1b C    16.8804  -16.8767
            12  C2b C    30.5990  -16.1599
            13  C6a C    15.6732  -16.1789
            14  C1b C    31.8124  -16.8641
            15  O6a O    14.4598  -16.8830
            16  O6a O    15.6670  -14.7830
            17  C2b C    33.0260  -16.1725
            18  C2b C    34.4217  -16.1725
            19  C1b C    35.6351  -16.8705
            20  C1a C    36.8423  -16.1725
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
///
ENTRY       C06428                      Compound
NAME        (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid;
            (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid;
            Eicosapentaenoic acid;
            5,8,11,14,17-Icosapentaenoic acid;
            (5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate
FORMULA     C20H30O2
MASS        302.2246
REMARK      Same as: D08061
REACTION    R06502 R08179
PATHWAY     ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      3.1.2.2         5.3.3.13
DBLINKS     CAS: 10417-94-4
            PubChem: 8663
            ChEBI: 28364
            LIPIDMAPS: LMFA01030181 LMFA01030759
            LipidBank: DFA0220
            KNApSAcK: C00000408 C00001215
            PDB-CCD: EPA
            3DMET: B00962
            NIKKAJI: J343.473G
ATOM        22
            1   C2b C    22.9309  -16.1890
            2   C2b C    24.3314  -16.1890
            3   C1b C    21.7212  -16.8894
            4   C1b C    25.5410  -16.8894
            5   C2b C    20.5187  -16.1890
            6   C2b C    26.7505  -16.1890
            7   C2b C    19.1180  -16.1890
            8   C2b C    28.1512  -16.1890
            9   C1b C    17.9155  -16.8894
            10  C1b C    29.3679  -16.8894
            11  C1b C    16.6847  -16.1890
            12  C2b C    30.5775  -16.1890
            13  C1b C    15.4752  -16.8894
            14  C2b C    31.9780  -16.1890
            15  C6a C    14.2655  -16.1890
            16  C1b C    33.2019  -16.8894
            17  O6a O    13.0489  -16.8894
            18  O6a O    14.2655  -14.7883
            19  C2b C    34.4113  -16.1890
            20  C2b C    35.8120  -16.1890
            21  C1b C    37.0287  -16.8894
            22  C1a C    38.2312  -16.1890
BOND        21
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
///
ENTRY       C06429                      Compound
NAME        (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid;
            4,7,10,13,16,19-Docosahexaenoic acid;
            Docosahexaenoic acid
FORMULA     C22H32O2
MASS        328.2402
REMARK
REACTION    R08180
PATHWAY     ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      3.1.2.2
DBLINKS     PubChem: 8664
            ChEBI: 28125
            LIPIDMAPS: LMFA01030185
            LipidBank: DFA0224
            PDB-CCD: HXA
            3DMET: B02023
            NIKKAJI: J381.483A
ATOM        24
            1   C2b C    21.8059  -16.8400
            2   C1b C    23.0232  -16.1375
            3   C2b C    20.4089  -16.8400
            4   C2b C    24.2328  -16.8400
            5   C1b C    19.1993  -16.1375
            6   C2b C    25.6296  -16.8400
            7   C2b C    17.9976  -16.8400
            8   C1b C    26.8392  -16.1375
            9   C2b C    16.5929  -16.8400
            10  C2b C    28.0489  -16.8400
            11  C1b C    15.3912  -16.1375
            12  C2b C    29.4456  -16.8400
            13  C1b C    14.1659  -16.8400
            14  C1b C    30.6709  -16.1375
            15  C6a C    12.9563  -16.1375
            16  C2b C    31.8882  -16.8400
            17  O6a O    11.7467  -16.8400
            18  O6a O    12.9563  -14.7408
            19  C2b C    33.2852  -16.8400
            20  C1b C    34.5025  -16.1375
            21  C2b C    35.7042  -16.8400
            22  C2b C    37.1012  -16.8400
            23  C1b C    38.3185  -16.1375
            24  C1a C    39.5282  -16.8400
BOND        23
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 1
///
ENTRY       C06430                      Compound
NAME        D-Galacturonolactone;
            D-gamma-Galacturonolactone
FORMULA     C6H8O6
MASS        176.0321
REACTION    R01984 R03257
DBLINKS     PubChem: 8665
            NIKKAJI: J2.369.070E
ATOM        12
            1   C1y C    -0.2759    0.0931
            2   C1y C    -0.0207   -0.6931
            3   O7x O     0.3931    0.5793
            4   C1c C    -1.0621    0.3448
            5   C1y C     0.8034   -0.6931
            6   O1a O    -0.5034   -1.3586
            7   C7x C     1.0621    0.0931
            8   C4a C    -1.2345    1.1517
            9   O1a O    -1.6759   -0.2069
            10  O1a O     1.2897   -1.3586
            11  O6a O     1.8483    0.3448
            12  O4a O    -0.6207    1.7069
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    8  12 2
            12    5   7 1
///
ENTRY       C06432                      Compound
NAME        UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysyl-D-alanine;
            UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanine
FORMULA     C37H60N8O25P2
MASS        1078.3145
REACTION    R04611
ENZYME      3.4.17.8
DBLINKS     PubChem: 8666
            NIKKAJI: J2.767.308B
ATOM        72
            1   C1y C    38.6763  -18.4394
            2   C1y C    38.6763  -19.8373
            3   O2x O    37.4882  -17.7405
            4   O2b O    39.8646  -17.7405
            5   C1y C    37.4882  -20.5363
            6   N1b N    39.8646  -20.5363
            7   C1y C    36.3000  -18.4394
            8   P1b P    41.2623  -17.7405
            9   C1y C    36.3000  -19.8373
            10  O2a O    37.4882  -21.9341
            11  C5a C    39.8646  -21.9341
            12  C1b C    35.0419  -17.7405
            13  O2c O    42.6601  -17.7405
            14  O1c O    41.2623  -16.3427
            15  O1c O    41.2623  -19.1384
            16  O1a O    35.0419  -20.5363
            17  C1c C    36.2301  -22.6330
            18  C1a C    38.7462  -22.7728
            19  O5a O    41.1226  -22.6330
            20  O1a O    35.0419  -16.3427
            21  P1b P    44.0580  -17.7405
            22  C5a C    36.2301  -24.0309
            23  C1a C    35.0419  -21.9341
            24  O2b O    45.4559  -17.7405
            25  O1c O    44.0580  -16.3427
            26  O1c O    44.0580  -19.1384
            27  N1b N    35.0419  -24.7299
            28  O5a O    37.4882  -24.7299
            29  C1b C    45.8054  -19.0685
            30  C1c C    33.8538  -23.9610
            31  C1y C    47.0634  -19.7674
            32  C5a C    32.6656  -24.6600
            33  C1a C    33.8538  -22.6330
            34  O2x O    48.1817  -18.9287
            35  C1y C    47.4828  -21.0954
            36  N1b N    31.4075  -23.9610
            37  O5a O    32.5957  -26.0578
            38  C1y C    49.3001  -19.7674
            39  C1y C    48.8807  -21.0954
            40  O1a O    46.7838  -22.2836
            41  C1c C    30.2194  -24.6600
            42  N4y N    50.6280  -18.8588
            43  O1a O    49.5097  -22.2836
            44  C1b C    29.0312  -23.9610
            45  C6a C    30.2194  -26.0578
            46  C8y C    51.8861  -18.0900
            47  C8x C    49.4398  -18.0900
            48  C1b C    27.7730  -24.6600
            49  O6a O    28.9613  -26.7567
            50  O6a O    31.4075  -26.7567
            51  N4x N    51.8861  -16.7621
            52  O5x O    53.0743  -18.7889
            53  C8x C    49.4398  -16.7621
            54  C5a C    26.5849  -23.9610
            55  C8y C    50.6280  -15.9932
            56  N1b N    25.3967  -24.6600
            57  O5a O    26.5849  -22.5631
            58  O5x O    50.6280  -14.5953
            59  C1c C    24.1386  -25.3588
            60  C1b C    22.9504  -24.6600
            61  C5a C    24.1386  -26.7567
            62  C1b C    23.2999  -23.3320
            63  N1b N    25.3268  -27.4557
            64  O5a O    22.9504  -27.4557
            65  C1b C    22.3214  -22.3534
            66  C1b C    22.6709  -20.9557
            67  N1a N    21.6924  -19.9771
            68  C1a C    24.1386  -29.5524
            69  C1c C    25.3268  -28.8536
            70  C6a C    26.5849  -29.5524
            71  O6a O    27.7730  -28.8536
            72  O6a O    26.5849  -30.9503
BOND        74
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1 #Down
            16   10  17 1
            17   11  18 1
            18   11  19 2
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   30  27 1 #Down
            30   31  29 1 #Up
            31   30  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Down
            40   41  36 1 #Up
            41   38  42 1 #Up
            42   39  43 1 #Down
            43   41  44 1
            44   41  45 1
            45   42  46 1
            46   42  47 1
            47   44  48 1
            48   45  49 1
            49   45  50 2
            50   46  51 1
            51   46  52 2
            52   47  53 2
            53   48  54 1
            54   51  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 2
            58   59  56 1 #Down
            59   59  60 1
            60   59  61 1
            61   60  62 1
            62   61  63 1
            63   61  64 2
            64   62  65 1
            65   65  66 1
            66   66  67 1
            67    7   9 1
            68   38  39 1
            69   53  55 1
            70   68  69 1
            71   69  70 1
            72   70  71 1
            73   69  63 1 #Up
            74   70  72 2
///
ENTRY       C06433                      Compound
NAME        5'-Benzoylphosphoadenosine
FORMULA     C17H18N5O8P
MASS        451.0893
REACTION    R01423
PATHWAY     ko00230  Purine metabolism
ENZYME      3.6.1.20
DBLINKS     PubChem: 8667
            3DMET: B02024
            NIKKAJI: J396.565A
ATOM        31
            1   N4y N     2.4828    0.5034
            2   C8y C     3.1172    0.0655
            3   C1y C     1.7241    0.2552
            4   C8x C     2.7690    1.3310
            5   C8y C     3.8483    0.6034
            6   N5x N     3.1966   -0.7759
            7   O2x O     1.0483    0.7621
            8   C1y C     1.4690   -0.4862
            9   N5x N     3.6276    1.3276
            10  C8y C     4.5931    0.2759
            11  C8x C     3.9828   -1.1241
            12  C1y C     0.3931    0.2897
            13  C1y C     0.6483   -0.4862
            14  O1a O     1.8586   -1.1586
            15  N5x N     4.6897   -0.6069
            16  N1a N     5.2483    0.7655
            17  C1b C    -0.3897    0.5448
            18  O1a O     0.3828   -1.2690
            19  O2b O    -1.0035   -0.0034
            20  P1b P    -1.8310   -0.0034
            21  O7a O    -2.6552   -0.0034
            22  O1c O    -1.8345   -0.8310
            23  O1c O    -1.8345    0.8207
            24  C7a C    -3.3690    0.4103
            25  C8y C    -4.0828    0.0000
            26  O6a O    -3.3690    1.2345
            27  C8x C    -4.0828   -0.8241
            28  C8x C    -4.7966    0.4103
            29  C8x C    -4.7966   -1.2379
            30  C8x C    -5.5138    0.0000
            31  C8x C    -5.5138   -0.8241
BOND        34
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 1
            27   25  28 2
            28   27  29 2
            29   28  30 1
            30   29  31 1
            31    5   9 1
            32   11  15 1
            33   12  13 1
            34   30  31 2
///
ENTRY       C06435                      Compound
NAME        5'-Butyrylphosphoinosine;
            Inosine 5'-phosphobutyrate
FORMULA     C14H19N4O9P
MASS        418.089
REACTION    R01690
PATHWAY     ko00230  Purine metabolism
ENZYME      3.6.1.20
DBLINKS     PubChem: 8669
            3DMET: B02025
            NIKKAJI: J2.767.314G
ATOM        28
            1   N4y N     2.5931    0.5897
            2   C8y C     1.8241    0.8345
            3   C1y C     2.0724   -0.5310
            4   C8x C     3.0690    1.2379
            5   C8y C     1.8241    1.6483
            6   N5x N     1.1207    0.4276
            7   O2x O     1.4207   -0.0655
            8   C1y C     1.8241   -1.3035
            9   N5x N     2.5966    1.9000
            10  C8y C     1.1207    2.0483
            11  C8x C     0.4276    0.8345
            12  C1y C     0.7724   -0.5310
            13  C1y C     1.0138   -1.3035
            14  O1a O     2.3000   -1.9517
            15  N4x N     0.4276    1.6483
            16  O5x O     1.1172    2.8517
            17  C1b C     0.0138   -0.2793
            18  O1a O     0.5448   -1.9483
            19  O2b O    -0.5862   -0.8172
            20  P1b P    -1.4103   -0.8172
            21  O7a O    -2.2345   -0.8172
            22  O1c O    -1.4138   -1.6414
            23  O1c O    -1.4138    0.0069
            24  C7a C    -2.9483   -0.4034
            25  C1b C    -3.6621   -0.8172
            26  O6a O    -2.9483    0.4207
            27  C1b C    -4.3759   -0.4034
            28  C1a C    -5.0931   -0.8172
BOND        30
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 2
            26   25  27 1
            27   27  28 1
            28    5   9 1
            29   11  15 1
            30   12  13 1
///
ENTRY       C06436                      Compound
NAME        5'-Butyrylphosphouridine
FORMULA     C13H19N2O10P
MASS        394.0777
DBLINKS     PubChem: 8670
            NIKKAJI: J2.767.315E
ATOM        26
            1   C1y C     1.5379    0.0828
            2   N4y N     2.3310    0.3414
            3   O2x O     0.8931    0.5552
            4   C1y C     1.2966   -0.7276
            5   C8y C     2.9517   -0.2103
            6   C8x C     2.5035    1.1517
            7   C1y C     0.2207    0.0621
            8   C1y C     0.4655   -0.7276
            9   O1a O     1.7828   -1.3931
            10  N4x N     3.7414    0.0517
            11  O5x O     2.7862   -1.0172
            12  C8x C     3.2828    1.4172
            13  C1b C    -0.5690    0.3172
            14  O1a O    -0.0241   -1.3897
            15  C8y C     3.9103    0.8621
            16  O2b O    -1.1552   -0.2586
            17  O5x O     4.6966    1.1207
            18  P1b P    -1.9793   -0.2586
            19  O7a O    -2.8034   -0.2586
            20  O1c O    -1.9828   -1.0828
            21  O1c O    -1.9828    0.5655
            22  C7a C    -3.5207    0.1552
            23  C1b C    -4.2345   -0.2586
            24  O6a O    -3.5207    0.9793
            25  C1b C    -4.9483    0.1552
            26  C1a C    -5.6621   -0.2586
BOND        27
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26    7   8 1
            27   12  15 1
///
ENTRY       C06437                      Compound
NAME        1,3-Diacylglycerol
FORMULA     C5H6O5R2
REMARK
DBLINKS     PubChem: 8671
            ChEBI: 47777
ATOM        12
            1   C1c C    23.8007  -16.8963
            2   C1b C    25.0120  -17.5928
            3   C1b C    23.8007  -15.4977
            4   O1a O    22.5835  -17.5928
            5   O7a O    26.2234  -16.8963
            6   O7a O    25.0120  -14.7955
            7   C7a C    27.4348  -17.5928
            8   C7a C    24.9946  -13.3852
            9   O6a O    27.4348  -18.9973
            10  R   R    28.6461  -16.8963
            11  O6a O    23.7772  -12.7004
            12  R   R    26.2000  -12.6770
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     7  10 1
            10    8  11 2
            11    8  12 1
///
ENTRY       C06438                      Compound
NAME        Prostaglandin D1
FORMULA     C20H34O5
MASS        354.2406
REMARK
DBLINKS     CAS: 17968-82-0
            PubChem: 8672
            ChEBI: 27696
            LipidBank: XPR1731
            3DMET: B02026
            NIKKAJI: J14.895D
ATOM        25
            1   C1y C    21.8205  -15.4172
            2   C1y C    21.8381  -16.8237
            3   C1y C    20.5772  -14.9328
            4   C1b C    23.0520  -14.6410
            5   C5x C    20.4781  -17.1973
            6   C2b C    23.0520  -17.5124
            7   C1x C    19.7018  -16.0241
            8   O1a O    20.1922  -13.5670
            9   C1b C    24.3069  -15.2596
            10  O5x O    19.9820  -18.5222
            11  C2b C    24.2544  -16.8063
            12  C1b C    25.4683  -14.4834
            13  C1c C    25.4683  -17.4950
            14  C1b C    26.7173  -15.1020
            15  C1b C    26.6765  -16.7946
            16  O1a O    25.4626  -18.9132
            17  C1b C    27.8787  -14.3258
            18  C1b C    27.8963  -17.4833
            19  C1b C    29.1336  -14.9387
            20  C1b C    29.0986  -16.7889
            21  C6a C    30.2951  -14.1623
            22  C1b C    30.3068  -17.4776
            23  O6a O    31.5442  -14.7809
            24  O6a O    30.2018  -12.7732
            25  C1a C    31.5209  -16.7829
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C06439                      Compound
NAME        Prostaglandin E3
FORMULA     C20H30O5
MASS        350.2093
REMARK
DBLINKS     CAS: 802-31-3
            PubChem: 8673
            ChEBI: 28031
            LipidBank: XPR1402
            3DMET: B02027
            NIKKAJI: J14.036H
ATOM        25
            1   C1y C    21.7573  -15.0333
            2   C1y C    21.7514  -16.4141
            3   C5x C    20.4464  -14.6080
            4   C1b C    23.1670  -13.7866
            5   C1y C    20.4581  -16.8336
            6   C2b C    22.9515  -17.0899
            7   C1x C    19.6424  -15.7266
            8   O5x O    19.9919  -13.2564
            9   C2b C    24.3556  -14.4799
            10  O1a O    20.0212  -18.1910
            11  C2b C    24.1400  -16.4141
            12  C2b C    25.7130  -14.4799
            13  C1c C    25.3284  -17.0899
            14  C1b C    26.8956  -13.7866
            15  C1b C    26.5170  -16.4141
            16  O1a O    25.3284  -18.4648
            17  C1b C    28.0726  -14.4683
            18  C2b C    27.7114  -17.0899
            19  C1b C    29.2610  -13.7808
            20  C2b C    29.1037  -17.0899
            21  C6a C    30.4436  -14.4507
            22  C1b C    30.2980  -16.3849
            23  O6a O    31.6613  -13.7458
            24  O6a O    30.4612  -15.8432
            25  C1a C    31.5099  -17.0723
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C06440                      Compound
NAME        2-Dehydro-D-glucono-1,5-lactone
FORMULA     C6H8O6
MASS        176.0321
REACTION    R02659 R04048
ENZYME      1.1.3.-
DBLINKS     PubChem: 8674
            3DMET: B02028
            NIKKAJI: J2.741.707H
ATOM        12
            1   C1y C    -0.5379    0.5172
            2   C1y C    -0.5379   -0.3138
            3   O7x O     0.1793    0.9345
            4   C1b C    -1.2552    0.9345
            5   C1y C     0.1793   -0.7241
            6   O1a O    -1.2552   -0.7241
            7   C7x C     0.8966    0.5172
            8   O1a O    -1.9759    0.5172
            9   C5x C     0.8966   -0.3138
            10  O1a O     0.1793   -1.5552
            11  O6a O     1.6138    0.9345
            12  O5x O     1.6138   -0.7241
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    9  12 2
            12    7   9 1
///
ENTRY       C06441                      Compound
NAME        L-Xylulose 1-phosphate
FORMULA     C5H11O8P
MASS        230.0192
REACTION    R01785 R01902
PATHWAY     ko00040  Pentose and glucuronate interconversions
ENZYME      2.7.1.5         4.1.2.19
DBLINKS     PubChem: 8675
            ChEBI: 28566
            3DMET: B05194
            NIKKAJI: J2.765.415K
ATOM        14
            1   C1z C    -0.5345    0.1724
            2   C1y C    -0.7793   -0.6000
            3   C1b C     0.0517    0.7621
            4   O2x O    -1.2172    0.6655
            5   O1a O     0.2276   -0.1069
            6   C1y C    -1.6172   -0.6000
            7   O1a O    -0.2966   -1.2724
            8   O2b O     0.8034    0.4172
            9   C1x C    -1.8828    0.1862
            10  O1a O    -2.1000   -1.2759
            11  P1b P     1.6276    0.4172
            12  O1c O     1.6241   -0.4069
            13  O1c O     2.4552    0.4172
            14  O1c O     1.6241    1.2414
BOND        14
            1     1   2 1
            2     1   3 1 #Either
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Up
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
            14    6   9 1
///
ENTRY       C06442                      Compound
NAME        N-gamma-Acetyldiaminobutyrate;
            N-Acetyl-L-2,4-diaminobutyrate;
            N-Acetyl-L-2,4-diaminobutanoate
FORMULA     C6H12N2O3
MASS        160.0848
REACTION    R06978 R06979
PATHWAY     ko00260  Glycine, serine and threonine metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.1.178       4.2.1.108
DBLINKS     PubChem: 8676
            ChEBI: 7351
            3DMET: B02029
            NIKKAJI: J80.071F
ATOM        11
            1   C1b C     0.2586    0.3000
            2   C1c C     0.9759   -0.1069
            3   C1b C    -0.4552   -0.1103
            4   C6a C     1.6931    0.3069
            5   N1a N     0.9724   -0.9379
            6   N1b N    -1.1724    0.2966
            7   O6a O     2.4103   -0.1034
            8   O6a O     1.6897    1.1345
            9   C5a C    -1.8897   -0.1172
            10  C1a C    -2.6034    0.2966
            11  O5a O    -1.8931   -0.9414
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       C06443                      Compound
NAME        Hydroxamate;
            Hydroxamic acid
FORMULA     CH2NO2R
DBLINKS     PubChem: 8677
ATOM        5
            1   R   R    16.8000  -13.3000
            2   C5a C    18.0124  -12.6000
            3   N1b N    19.2249  -13.3000
            4   O1b O    20.4373  -12.6000
            5   O5a O    18.0124  -11.2002
BOND        4
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
///
ENTRY       C06444                      Compound
NAME        Benzoyldehydro-2,3-dihydroxy-benzone
FORMULA     C13H13NO3
MASS        231.0895
DBLINKS     PubChem: 8678
            NIKKAJI: J2.765.429K
ATOM        17
            1   C8y C     0.0931   -0.8241
            2   C1c C     0.0862    0.0000
            3   C8y C     0.8069   -1.2379
            4   C8x C    -0.6241   -1.2379
            5   N1b N    -0.6310    0.4103
            6   O1a O     0.8000    0.4172
            7   C8y C     0.8069   -2.0621
            8   O1a O     1.5138   -0.8207
            9   C8x C    -0.6241   -2.0621
            10  C8y C    -0.6345    1.2379
            11  C8x C     0.0931   -2.4759
            12  O1a O     1.5138   -2.4759
            13  C8x C     0.0759    1.6552
            14  C8x C    -1.3517    1.6448
            15  C8x C     0.0724    2.4793
            16  C8x C    -1.3552    2.4724
            17  C8x C    -0.6448    2.8862
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 2
            13   10  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17    9  11 1
            18   16  17 1
///
ENTRY       C06446                      Compound
NAME        2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine
FORMULA     C20H24N2O8
MASS        420.1533
DBLINKS     PubChem: 8679
            NIKKAJI: J2.767.406B
ATOM        30
            1   C8y C     2.1793   -0.8724
            2   C1c C     2.1724   -0.0414
            3   C8y C     2.8966   -1.2828
            4   C8x C     1.4586   -1.2828
            5   N1b N     1.4517    0.3759
            6   O1a O     2.8897    0.3793
            7   C8y C     2.8966   -2.1138
            8   O1a O     3.6103   -0.8655
            9   C8x C     1.4586   -2.1138
            10  C1c C     1.4448    1.2034
            11  C8x C     2.1793   -2.5310
            12  O1a O     3.6103   -2.5310
            13  C1b C     0.7345    1.6103
            14  C6a C     2.1621    1.6207
            15  C1b C     0.0207    1.2000
            16  O6a O     2.8759    1.2069
            17  O6a O     2.1586    2.4448
            18  C1b C    -0.6897    1.6069
            19  C1b C    -1.4034    1.1966
            20  N1b N    -2.1172    1.6035
            21  C5a C    -2.8345    1.1966
            22  C8y C    -2.8379    0.3690
            23  O5a O    -3.5483    1.6069
            24  C8y C    -3.5552   -0.0379
            25  C8x C    -2.1241   -0.0448
            26  C8y C    -3.5586   -0.8621
            27  O1a O    -4.2690    0.3759
            28  C8x C    -2.1310   -0.8724
            29  C8x C    -2.8448   -1.2793
            30  O1a O    -4.2793   -1.2655
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 2
            24   22  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 2
            28   26  29 2
            29   26  30 1
            30    9  11 1
            31   28  29 1
///
ENTRY       C06447                      Compound
NAME        2-N,6-N-Bis(2,3-dihydroxy-N-benzoyl)-L-serine amide
FORMULA     C20H25N3O7
MASS        419.1693
DBLINKS     PubChem: 8680
            NIKKAJI: J2.767.408I
ATOM        30
            1   C8y C     2.1793   -0.8724
            2   C1c C     2.1724   -0.0414
            3   C8y C     2.8966   -1.2828
            4   C8x C     1.4586   -1.2828
            5   N1b N     1.4517    0.3759
            6   O1a O     2.8897    0.3793
            7   C8y C     2.8966   -2.1138
            8   O1a O     3.6103   -0.8655
            9   C8x C     1.4586   -2.1138
            10  C1c C     1.4448    1.2034
            11  C8x C     2.1793   -2.5310
            12  O1a O     3.6103   -2.5310
            13  C1b C     0.7345    1.6103
            14  C5a C     2.1621    1.6207
            15  C1b C     0.0207    1.2000
            16  N1a N     2.8759    1.2069
            17  O5a O     2.1586    2.4448
            18  C1b C    -0.6897    1.6069
            19  C1b C    -1.4034    1.1966
            20  N1b N    -2.1172    1.6035
            21  C5a C    -2.8345    1.1966
            22  C8y C    -2.8379    0.3690
            23  O5a O    -3.5483    1.6069
            24  C8y C    -3.5552   -0.0379
            25  C8x C    -2.1241   -0.0448
            26  C8y C    -3.5586   -0.8621
            27  O1a O    -4.2690    0.3759
            28  C8x C    -2.1310   -0.8724
            29  C8x C    -2.8448   -1.2793
            30  O1a O    -4.2793   -1.2655
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 2
            24   22  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 2
            28   26  29 2
            29   26  30 1
            30    9  11 1
            31   28  29 1
///
ENTRY       C06448                      Compound
NAME        Myxochlin A
FORMULA     C20H26N2O7
MASS        406.174
DBLINKS     PubChem: 8681
            NIKKAJI: J2.767.328G
ATOM        29
            1   C8y C     2.2552   -0.7862
            2   C1c C     2.2448    0.0414
            3   C8y C     2.9690   -1.2000
            4   C8x C     1.5345   -1.2000
            5   N1b N     1.5241    0.4586
            6   O1a O     2.9621    0.4621
            7   C8y C     2.9690   -2.0276
            8   O1a O     3.6828   -0.7828
            9   C8x C     1.5345   -2.0276
            10  C1c C     1.5207    1.2897
            11  C8x C     2.2552   -2.4448
            12  O1a O     3.6828   -2.4448
            13  C1b C     0.8069    1.6965
            14  C1b C     2.2379    1.7035
            15  C1b C     0.0966    1.2828
            16  O1a O     2.9483    1.2931
            17  C1b C    -0.6172    1.6931
            18  C1b C    -1.3276    1.2793
            19  N1b N    -2.0414    1.6897
            20  C5a C    -2.7586    1.2793
            21  C8y C    -2.7621    0.4552
            22  O5a O    -3.4759    1.6931
            23  C8y C    -3.4793    0.0448
            24  C8x C    -2.0517    0.0379
            25  C8y C    -3.4828   -0.7793
            26  O1a O    -4.1966    0.4586
            27  C8x C    -2.0552   -0.7862
            28  C8x C    -2.7724   -1.1966
            29  O1a O    -4.2034   -1.1828
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   21  24 1
            24   23  25 1
            25   23  26 1
            26   24  27 2
            27   25  28 2
            28   25  29 1
            29    9  11 1
            30   27  28 1
///
ENTRY       C06449                      Compound
NAME        Myxochlin B
FORMULA     C20H27N3O6
MASS        405.19
DBLINKS     PubChem: 8682
            NIKKAJI: J2.767.330I
ATOM        29
            1   C8y C     2.2552   -0.7862
            2   C1c C     2.2448    0.0414
            3   C8y C     2.9690   -1.2000
            4   C8x C     1.5345   -1.2000
            5   N1b N     1.5241    0.4586
            6   O1a O     2.9621    0.4621
            7   C8y C     2.9690   -2.0276
            8   O1a O     3.6828   -0.7828
            9   C8x C     1.5345   -2.0276
            10  C1c C     1.5207    1.2897
            11  C8x C     2.2552   -2.4448
            12  O1a O     3.6828   -2.4448
            13  C1b C     0.8069    1.6965
            14  C1b C     2.2379    1.7035
            15  C1b C     0.0966    1.2828
            16  N1a N     2.9483    1.2931
            17  C1b C    -0.6172    1.6931
            18  C1b C    -1.3276    1.2793
            19  N1b N    -2.0414    1.6897
            20  C5a C    -2.7586    1.2793
            21  C8y C    -2.7621    0.4552
            22  O5a O    -3.4759    1.6931
            23  C8y C    -3.4793    0.0448
            24  C8x C    -2.0517    0.0379
            25  C8y C    -3.4828   -0.7793
            26  O1a O    -4.1966    0.4586
            27  C8x C    -2.0552   -0.7862
            28  C8x C    -2.7724   -1.1966
            29  O1a O    -4.2034   -1.1828
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   21  24 1
            24   23  25 1
            25   23  26 1
            26   24  27 2
            27   25  28 2
            28   25  29 1
            29    9  11 1
            30   27  28 1
///
ENTRY       C06450                      Compound
NAME        Myxochlin C
FORMULA     C27H31N3O9
MASS        541.206
DBLINKS     PubChem: 8683
            NIKKAJI: J2.767.331G
ATOM        39
            1   C8y C     1.1897   -1.4897
            2   C1c C     1.1793   -0.6586
            3   C8y C     1.9035   -1.9000
            4   C8x C     0.4690   -1.9000
            5   N1b N     0.4586   -0.2448
            6   O1a O     1.8966   -0.2379
            7   C8y C     1.9035   -2.7310
            8   O1a O     2.6172   -1.4862
            9   C8x C     0.4690   -2.7310
            10  C1c C     0.4552    0.5862
            11  C8x C     1.1897   -3.1483
            12  O1a O     2.6172   -3.1483
            13  C1b C     1.1724    1.0035
            14  C1b C    -0.2586    0.9931
            15  N1b N     1.1690    1.8276
            16  C1b C    -0.9690    0.5828
            17  C5a C     1.8793    2.2448
            18  C1b C    -1.6828    0.9897
            19  C8y C     2.5931    1.8310
            20  O5a O     1.8759    3.0690
            21  C1b C    -2.3931    0.5793
            22  C8y C     3.3103    2.2414
            23  C8x C     2.5897    1.0069
            24  N1b N    -3.1069    0.9862
            25  C8y C     4.0207    1.8241
            26  O1a O     3.3000    3.0690
            27  C8x C     3.3000    0.5897
            28  C5a C    -3.8241    0.5793
            29  C8x C     4.0172    1.0000
            30  O1a O     4.7310    2.2448
            31  C8y C    -3.8276   -0.2483
            32  O5a O    -4.5414    0.9897
            33  C8y C    -4.5448   -0.6552
            34  C8x C    -3.1172   -0.6655
            35  C8y C    -4.5483   -1.4793
            36  O1a O    -5.2621   -0.2448
            37  C8x C    -3.1207   -1.4897
            38  C8x C    -3.8379   -1.8966
            39  O1a O    -5.2690   -1.8862
BOND        41
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24   22  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   25  30 1
            30   28  31 1
            31   28  32 2
            32   31  33 2
            33   31  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 2
            37   35  38 2
            38   35  39 1
            39    9  11 1
            40   27  29 2
            41   37  38 1
///
ENTRY       C06451                      Compound
NAME        2-Hydroxyethylphosphonate
FORMULA     C2H7O4P
MASS        126.0082
REACTION    R08861 R08862 R08864
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
DBLINKS     PubChem: 8684
            KNApSAcK: C00000916
            PDB-CCD: 2HE
            3DMET: B00963
            NIKKAJI: J21.058G
ATOM        7
            1   C1b C     0.3586    0.2000
            2   P1b P    -0.4655    0.2069
            3   C1b C     0.7655   -0.5172
            4   O1c O    -1.3172    0.2138
            5   O1c O    -0.4655   -0.6138
            6   O1c O    -0.4655    1.0345
            7   O1a O     1.5897   -0.5241
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C06452                      Compound
NAME        2-Hydroxypropylphosphonate
FORMULA     C3H9O4P
MASS        140.0238
REACTION    R08862 R08863
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
ENZYME      1.1.3.-         2.1.1.-
DBLINKS     PubChem: 8685
            3DMET: B05195
            NIKKAJI: J436.958K
ATOM        8
            1   P1b P    -0.6069   -0.0103
            2   C1b C     0.1034    0.4103
            3   O1c O    -1.4621   -0.0034
            4   O1c O    -0.6069   -0.8310
            5   O1c O    -0.6069    0.8172
            6   C1c C     0.8207    0.0069
            7   C1a C     1.5310    0.4276
            8   O1a O     0.8310   -0.8172
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 1
///
ENTRY       C06453                      Compound
NAME        Methylcobalamin
FORMULA     C63H91CoN13O14P
MASS        1343.5878
REMARK      Same as: D03246
REACTION    R07668 R08862 R08873 R08875
ENZYME      1.2.3.-         2.1.1.-
DBLINKS     CAS: 13422-55-4
            PubChem: 8686
            ChEBI: 28115
            NIKKAJI: J1.706.550E
ATOM        92
            1   Z   Co   23.0566  -15.4147 #+
            2   N2x N    21.7276  -14.1535
            3   N1y N    21.7276  -16.8112
            4   N2x N    24.4304  -14.1985
            5   N2x N    24.4004  -16.7811
            6   N5x N    25.1704  -25.5382
            7   C1z C    20.5041  -14.3485
            8   C2y C    21.9454  -12.9373
            9   C1y C    20.5041  -16.6309
            10  C2y C    21.9303  -18.0348
            11  C2y C    24.1676  -12.9747
            12  C2y C    25.6766  -14.3111
            13  C2y C    24.1827  -17.9897
            14  C2y C    25.6466  -16.6159
            15  C8y C    26.3341  -25.9061
            16  C8x C    24.4571  -26.5293
            17  C1z C    19.9408  -13.2299
            18  C1a C    19.2877  -14.6790
            19  C1y C    20.8343  -12.3590
            20  C2y C    23.0640  -12.5169
            21  C1y C    19.9408  -17.7345
            22  C1z C    20.8343  -18.6130
            23  C2y C    23.0640  -18.4702
            24  C1z C    25.2488  -12.3590
            25  C1y C    26.1722  -13.1774
            26  C2x C    26.1347  -15.4598
            27  C1y C    25.2638  -18.5830
            28  C1z C    26.1722  -17.7345
            29  C8y C    26.3265  -27.1299
            30  C8x C    27.3852  -25.3055
            31  N4y N    25.1704  -27.5127
            32  C1b C    17.0922  -13.2225
            33  C1a C    19.6105  -12.0213
            34  C1b C    20.8568  -11.1204
            35  C1a C    23.0566  -11.2630
            36  C1b C    18.6045  -17.8621
            37  C1b C    20.4693  -20.8242
            38  C1a C    21.7331  -21.3707
            39  C1a C    23.0566  -19.7090
            40  C1b C    25.2412  -11.1054
            41  C1a C    23.8374  -10.0064
            42  C1b C    27.4184  -13.1700
            43  C1b C    25.3914  -19.8216
            44  C1a C    27.3733  -17.4193
            45  C1a C    26.6300  -18.9056
            46  C8x C    27.3852  -27.7380
            47  C8y C    28.4438  -25.9061
            48  C1y C    19.5786  -29.6958
            49  C5a C    16.4841  -12.1489
            50  C1b C    19.7908  -10.4973
            51  C5a C    18.1690  -19.0108
            52  C1b C    19.2481  -21.1673
            53  C5a C    26.3148  -10.4823
            54  C1b C    28.0191  -12.0888
            55  C1b C    26.9375  -20.0521
            56  C8y C    28.4438  -27.1299
            57  C1a C    29.5023  -25.3055
            58  C1y C    19.2107  -28.5247
            59  O2x O    18.5199  -30.2965
            60  N1a N    15.2453  -12.1339
            61  O5a O    17.1072  -11.0827
            62  C5a C    19.8058   -9.2511
            63  N1a N    16.9454  -19.2135
            64  O5a O    18.9500  -19.9568
            65  C5a C    19.2407  -22.4136
            66  N1a N    26.3074   -9.2361
            67  O5a O    27.3960  -11.0978
            68  C5a C    29.2653  -12.0814
            69  C5a C    27.2677  -21.4233
            70  C1a C    29.5023  -27.7380
            71  C1y C    17.9795  -28.5097
            72  O1a O    19.9389  -27.5487
            73  C1y C    17.6041  -29.6658
            74  N1a N    18.7323   -8.6277
            75  O5a O    20.8868   -8.6428
            76  N1b N    18.1671  -23.0367
            77  O5a O    20.2993  -23.0443
            78  N1a N    29.8810  -11.0002
            79  O5a O    29.8958  -13.1624
            80  N1a N    26.2542  -22.1366
            81  O5a O    28.4087  -21.9415
            82  O2b O    17.2736  -27.5112
            83  C1b C    16.3503  -30.0862
            84  C1b C    18.1671  -24.3206
            85  P1b P    15.9148  -26.9106
            86  O1a O    16.0951  -31.3775
            87  C1c C    17.0485  -24.9661
            88  O2b O    17.0559  -26.2500
            89  O1c O    14.7738  -26.2500 #-
            90  O1c O    14.9839  -27.8415
            91  C1a C    15.9449  -24.3206
            92  C1a C    27.8389  -14.7024
BOND        99
            1     1   3 1
            2     2   7 1
            3     2   8 2
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     4  12 2
            8     5  13 2
            9     5  14 1
            10    6  15 1
            11    6  16 2
            12    7  17 1
            13    7  18 1 #Down
            14    8  19 1
            15    8  20 1
            16    9  21 1
            17   10  22 1
            18   10  23 2
            19   11  24 1
            20   12  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 1
            24   15  29 2
            25   15  30 1
            26   16  31 1
            27   17  32 1 #Up
            28   17  33 1 #Down
            29   19  34 1 #Down
            30   20  35 1
            31   21  36 1 #Up
            32   22  37 1 #Down
            33   22  38 1 #Up
            34   23  39 1
            35   24  40 1 #Up
            36   24  41 1 #Down
            37   25  42 1 #Down
            38   27  43 1 #Down
            39   28  44 1
            40   28  45 1
            41   29  46 1
            42   30  47 2
            43   48  31 1 #Up
            44   32  49 1
            45   34  50 1
            46   36  51 1
            47   37  52 1
            48   40  53 1
            49   42  54 1
            50   43  55 1
            51   46  56 2
            52   47  57 1
            53   48  58 1
            54   48  59 1
            55   49  60 1
            56   49  61 2
            57   50  62 1
            58   51  63 1
            59   51  64 2
            60   52  65 1
            61   53  66 1
            62   53  67 2
            63   54  68 1
            64   55  69 1
            65   56  70 1
            66   58  71 1
            67   58  72 1 #Up
            68   73  59 1
            69   62  74 1
            70   62  75 2
            71   65  76 1
            72   65  77 2
            73   68  78 1
            74   68  79 2
            75   69  80 1
            76   69  81 2
            77   71  82 1 #Up
            78   73  83 1 #Down
            79   76  84 1
            80   82  85 1
            81   83  86 1
            82   84  87 1
            83   85  88 1
            84   85  89 1
            85   85  90 2
            86   87  91 1 #Down
            87    7   9 1
            88   11  20 2
            89   13  23 1
            90   14  26 2
            91   17  19 1
            92   21  22 1
            93   24  25 1
            94   27  28 1
            95   29  31 1
            96   47  56 1
            97   71  73 1
            98   87  88 1
            99    1  92 1
///
ENTRY       C06454                      Compound
NAME        Fosfomycin;
            Phosphonomycin
FORMULA     C3H7O4P
MASS        138.0082
REMARK      Same as: D04253
COMMENT     Source: Streptomyces fradiae [TAX:1906]
REACTION    R08863
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
ENZYME      1.1.3.-
DBLINKS     CAS: 23155-02-4
            PubChem: 8687
            KNApSAcK: C00000789
            PDB-CCD: FCN
            3DMET: B02030
            NIKKAJI: J34.117G
ATOM        8
            1   C1y C    31.2200  -15.2600
            2   C1y C    32.6200  -15.2600
            3   O2x O    31.9200  -14.0700
            4   P1b P    30.0300  -15.9600
            5   C1a C    33.8100  -15.9600
            6   O1c O    28.7700  -16.6600
            7   O1c O    29.3300  -14.7700
            8   O1c O    30.7300  -17.1500
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   1 1
            4     1   4 1 #Up
            5     2   5 1 #Up
            6     4   6 2
            7     4   7 1
            8     4   8 1
///
ENTRY       C06455                      Compound
NAME        Hydroxymethylphosphonate
FORMULA     CH5O4P
MASS        111.9925
REACTION    R08864 R08865
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
DBLINKS     PubChem: 8688
            KNApSAcK: C00000791
            3DMET: B00964
            NIKKAJI: J21.059E
ATOM        6
            1   P1b P     4.3489  -12.1023
            2   C1b C     5.1732  -12.1057
            3   O1c O     4.3455  -12.9264
            4   O1c O     3.5249  -12.1023
            5   O1c O     4.3455  -11.2748
            6   O1a O     5.8912  -11.6920
BOND        5
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     2   6 1
///
ENTRY       C06456                      Compound
NAME        Phosphonoformate;
            Foscarmet;
            Foscarnet
FORMULA     CH3O5P
MASS        125.9718
REMARK
REACTION    R08866 R08867
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
DBLINKS     CAS: 4428-95-9
            PubChem: 8689
            KNApSAcK: C00000800
            PDB-CCD: PPF
            3DMET: B02031
            NIKKAJI: J11.016G
ATOM        7
            1   P1b P    21.9211  -15.6374
            2   C6a C    23.3198  -15.6432
            3   O1c O    21.9153  -17.0359
            4   O1c O    20.5226  -15.6374
            5   O1c O    21.9153  -14.2330
            6   O6a O    24.0147  -16.8586
            7   O6a O    24.0247  -14.4338
BOND        6
            1     1   3 1
            2     1   4 1
            3     1   5 2
            4     2   6 1
            5     1   2 1
            6     2   7 2
///
ENTRY       C06457                      Compound
NAME        Bialaphos;
            2-Amino-4-(methylphosphino)butyrylalanylalanine;
            gamma-(Hydroxymethylphosphinyl)-L-alpha-aminobutyryl-L-alanyl-L-
            alanine;
            phosphinothricin tripeptide
FORMULA     C11H22N3O6P
MASS        323.1246
REACTION    R08876
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
DBLINKS     CAS: 35597-43-4
            PubChem: 8690
            KNApSAcK: C00000782
            3DMET: B02032
            NIKKAJI: J17.889F
ATOM        21
            1   P1a P    35.3372  -23.2611
            2   C1b C    34.1243  -22.5580
            3   C1a C    36.5502  -23.1880
            4   O1c O    35.2543  -21.9017
            5   O3b O    35.3372  -24.6616
            6   C1b C    32.9112  -23.2611
            7   C1c C    31.6923  -22.5580
            8   C5a C    30.4795  -23.2611
            9   N1a N    31.6923  -21.1574
            10  N1b N    29.2665  -22.5580
            11  O5a O    30.4795  -24.6616
            12  C1c C    28.0536  -23.2611
            13  C5a C    26.8406  -22.5580
            14  C1a C    28.0536  -24.6616
            15  N1b N    25.6276  -23.2611
            16  O5a O    26.8406  -21.1574
            17  C1c C    24.4087  -22.5580
            18  C6a C    23.1957  -23.2611
            19  C1a C    24.4087  -21.1574
            20  O6a O    21.9828  -22.5580
            21  O6a O    23.1957  -24.6616
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13   12  14 1 #Up
            14   13  15 1
            15   13  16 2
            16   15  17 1
            17   17  18 1
            18   17  19 1 #Down
            19   18  20 1
            20   18  21 2
///
ENTRY       C06459                      Compound
NAME        N-Trimethyl-2-aminoethylphosphonate;
            2-Trimethylaminoethylphosphonate
FORMULA     C5H15NO3P
MASS        168.079
REACTION    R02590 R02592
PATHWAY     ko00440  Phosphonate and phosphinate metabolism
ENZYME      2.7.7.15
DBLINKS     PubChem: 8691
            3DMET: B00965
            NIKKAJI: J431.384D
ATOM        10
            1   P1b P    -1.0621   -0.2586
            2   C1b C    -0.2345   -0.2586
            3   O1c O    -1.8862   -0.2586
            4   O1c O    -1.0655   -1.0862
            5   O1c O    -1.0655    0.5655
            6   C1b C     0.3483    0.3276
            7   N1d N     1.1448    0.1172 #+
            8   C1a C     1.7276    0.7034
            9   C1a C     1.3621   -0.6793
            10  C1a C     0.7310    0.8310
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     7  10 1
///
ENTRY       C06461                      Compound
NAME        Hydroxyaldehyde
FORMULA     C2H3O2R
DBLINKS     PubChem: 8693
            ChEBI: 50413
ATOM        5
            1   C1c C    25.6609  -15.4701
            2   C4a C    26.8680  -16.1699
            3   O1a O    25.6609  -14.0705
            4   R   R    24.4420  -16.1699
            5   O4a O    26.8680  -17.5695
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
///
ENTRY       C06462                      Compound
NAME        Leukotriene F4;
            LTF4
FORMULA     C28H44N2O8S
MASS        568.2818
REMARK
COMMENT     Eicosanoid
REACTION    R05207
PATHWAY     ko00590  Arachidonic acid metabolism
            ko01100  Metabolic pathways
ENZYME      2.3.2.-
DBLINKS     PubChem: 8694
            ChEBI: 27491
            LIPIDMAPS: LMFA03020009
            LipidBank: XPR3501
            3DMET: B02033
            NIKKAJI: J314.102K
ATOM        39
            1   C1c C    26.3024  -12.5616
            2   S2a S    26.9260  -14.2283
            3   C1c C    27.4387  -11.9090
            4   C2b C    25.1486  -11.9030
            5   C1b C    28.2489  -14.2224
            6   C1b C    28.5927  -12.5616
            7   O1a O    27.4447  -10.5744
            8   C2b C    24.0006  -12.5557
            9   C1c C    28.9074  -15.3706
            10  C1b C    29.7466  -11.9090
            11  C2b C    22.8526  -11.9030
            12  N1b N    28.2547  -16.5303
            13  C6a C    30.2244  -15.3706
            14  C1b C    30.8887  -12.5674
            15  C2b C    21.6987  -12.5557
            16  C5a C    28.9133  -17.6783
            17  O6a O    30.9120  -16.5767
            18  O6a O    30.8946  -14.2224
            19  C6a C    32.0367  -11.9147
            20  C2b C    20.5506  -11.8973
            21  C1b C    28.2606  -18.8204
            22  O5a O    30.2360  -17.6783
            23  O6a O    33.1907  -12.5674
            24  O6a O    32.0427  -10.5453
            25  C2b C    19.2336  -11.9090
            26  C1b C    26.9377  -18.8204
            27  C1b C    18.1030  -14.1234
            28  C1c C    26.2733  -19.9743
            29  C2b C    19.1520  -16.3963
            30  C6a C    24.9446  -19.9801
            31  N1a N    26.9434  -21.1166
            32  C2b C    20.4749  -16.3903
            33  O6a O    24.2803  -18.8263
            34  O6a O    24.2860  -21.1223
            35  C1b C    21.6170  -15.7143
            36  C1b C    22.7767  -16.3787
            37  C1b C    23.9073  -15.7027
            38  C1b C    25.0787  -16.3670
            39  C1a C    26.0227  -15.4987
BOND        38
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1 #Up
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   19  23 1
            23   19  24 2
            24   20  25 2
            25   21  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 2
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
///
ENTRY       C06463                      Compound
NAME        D-Threose;
            D-threo-Tetrose
FORMULA     C4H8O4
MASS        120.0423
REMARK
DBLINKS     CAS: 95-43-2
            PubChem: 8695
            ChEBI: 28587
            3DMET: B05196
            NIKKAJI: J13.557G
ATOM        8
            1   C1y C    25.8839  -16.3527
            2   C1y C    24.4732  -16.3527
            3   C1y C    26.2996  -15.0415
            4   O1a O    26.7092  -17.4824
            5   C1x C    24.0282  -15.0238
            6   O1a O    23.6653  -17.4884
            7   O2x O    25.1522  -14.1985
            8   O1a O    27.6342  -14.6142
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Either
            8     5   7 1
///
ENTRY       C06464                      Compound
NAME        D-Altrose;
            D-altro-Hexose
FORMULA     C6H12O6
MASS        180.0634
REMARK
DBLINKS     CAS: 1990-29-0
            PubChem: 8696
            ChEBI: 28385
            3DMET: B05197
            NIKKAJI: J14.385E
ATOM        12
            1   C1y C    24.9553  -14.4611
            2   C1y C    24.9553  -15.8314
            3   O2x O    26.1972  -13.7790
            4   C1b C    23.7191  -13.7790
            5   C1y C    26.1972  -16.5018
            6   O1a O    23.7191  -16.5018
            7   C1y C    27.4390  -14.4611
            8   O1a O    22.6349  -14.6593
            9   C1y C    27.4390  -15.8314
            10  O1a O    26.1913  -17.8721
            11  O1a O    28.6752  -13.7790
            12  O1a O    28.6752  -16.5018
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Either
            11    9  12 1 #Up
            12    7   9 1
///
ENTRY       C06465                      Compound
NAME        D-Gulose;
            D-gulo-Hexose
FORMULA     C6H12O6
MASS        180.0634
REMARK
DBLINKS     CAS: 4205-23-6
            PubChem: 8697
            ChEBI: 4191
            3DMET: B05198
            NIKKAJI: J342.468E
ATOM        12
            1   C1y C    24.9553  -14.4611
            2   C1y C    24.9553  -15.8314
            3   O2x O    26.1972  -13.7790
            4   C1b C    23.7191  -13.7790
            5   C1y C    26.1972  -16.5018
            6   O1a O    23.7191  -16.5018
            7   C1y C    27.4390  -14.4611
            8   O1a O    22.6349  -14.6593
            9   C1y C    27.4390  -15.8314
            10  O1a O    26.1913  -17.8721
            11  O1a O    28.6752  -13.7790
            12  O1a O    28.6752  -16.5018
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C06466                      Compound
NAME        D-Idose;
            D-ido-Hexose
FORMULA     C6H12O6
MASS        180.0634
REMARK
DBLINKS     CAS: 5978-95-0
            PubChem: 8698
            ChEBI: 28014
            3DMET: B05199
            NIKKAJI: J223.921C
ATOM        12
            1   C1y C    24.9553  -14.4611
            2   C1y C    24.9553  -15.8314
            3   O2x O    26.1972  -13.7790
            4   C1b C    23.7191  -13.7790
            5   C1y C    26.1972  -16.5018
            6   O1a O    23.7191  -16.5018
            7   C1y C    27.4390  -14.4611
            8   O1a O    22.6349  -14.6593
            9   C1y C    27.4390  -15.8314
            10  O1a O    26.1913  -17.8721
            11  O1a O    28.6752  -13.7790
            12  O1a O    28.6752  -16.5018
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Either
            11    9  12 1 #Up
            12    7   9 1
///
ENTRY       C06467                      Compound
NAME        D-Talose;
            D-talo-Hexose
FORMULA     C6H12O6
MASS        180.0634
REMARK
DBLINKS     CAS: 2595-98-4
            PubChem: 8699
            ChEBI: 28458
            3DMET: B05200
            NIKKAJI: J192.107J
ATOM        12
            1   C1y C    24.9553  -14.4611
            2   C1y C    24.9553  -15.8314
            3   O2x O    26.1972  -13.7790
            4   C1b C    23.7191  -13.7790
            5   C1y C    26.1972  -16.5018
            6   O1a O    23.7191  -16.5018
            7   C1y C    27.4390  -14.4611
            8   O1a O    22.6349  -14.6593
            9   C1y C    27.4390  -15.8314
            10  O1a O    26.1913  -17.8721
            11  O1a O    28.6752  -13.7790
            12  O1a O    28.6752  -16.5018
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Up
            12    7   9 1
///
ENTRY       C06468                      Compound
NAME        D-Psicose;
            D-ribo-2-Hexulose;
            D-ribo-2-Ketohexulose;
            D-erythro-Hexulose;
            D-Pseudofructose;
            D-Allulose;
            D-Altrulose
FORMULA     C6H12O6
MASS        180.0634
REMARK
DBLINKS     CAS: 551-68-8
            PubChem: 8700
            ChEBI: 27605
            3DMET: B05201
            NIKKAJI: J56.261K
ATOM        12
            1   C1z C    26.2736  -14.4545
            2   C1y C    26.2736  -15.8260
            3   O2x O    25.0305  -13.7715
            4   C1b C    27.4468  -13.3515
            5   O1a O    27.6162  -14.9738
            6   C1y C    25.0305  -16.4974
            7   O1a O    27.5168  -16.4974
            8   C1x C    23.7872  -14.4545
            9   O1a O    28.6376  -14.0753
            10  C1y C    23.7872  -15.8260
            11  O1a O    25.0245  -17.8689
            12  O1a O    22.5556  -16.4974
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Down
            11   10  12 1 #Down
            12    8  10 1
///
ENTRY       C06469                      Compound
NAME        Neuraminic acid;
            5-Amino-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid
FORMULA     C9H17NO8
MASS        267.0954
REMARK
DBLINKS     CAS: 114-04-5
            PubChem: 8701
            ChEBI: 7539
            3DMET: B05202
            NIKKAJI: J247.825K J79.635B
ATOM        18
            1   C1y C    24.5015  -16.1750
            2   O2x O    25.7180  -15.4824
            3   C1y C    24.5015  -17.5778
            4   C1c C    23.2909  -15.4767
            5   C1z C    26.9286  -16.1750
            6   C1y C    25.7180  -18.2763
            7   N1a N    23.2909  -18.2820
            8   C1c C    23.2909  -14.0797
            9   O1a O    22.0744  -16.1750
            10  C1x C    26.9286  -17.5778
            11  C6a C    27.9124  -15.1798
            12  O1a O    28.2732  -16.5359
            13  O1a O    25.7180  -19.6790
            14  C1b C    22.0744  -13.3753
            15  O1a O    24.5015  -13.3753
            16  O6a O    29.2685  -15.5347
            17  O6a O    27.5341  -13.8294
            18  O1a O    22.0802  -11.9784
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Either
            11    5  12 1
            12    6  13 1 #Down
            13    8  14 1
            14    8  15 1 #Up
            15   11  16 1
            16   11  17 2
            17   14  18 1
            18    6  10 1
///
ENTRY       C06470                      Compound
NAME        Muramic acid;
            2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose;
            3-O-alpha-Carboxyethyl-D-glucosamine
FORMULA     C9H17NO7
MASS        251.1005
REMARK
DBLINKS     CAS: 1114-41-6
            PubChem: 8702
            ChEBI: 7027
            3DMET: B05203
            NIKKAJI: J15.184J
ATOM        17
            1   C1y C    26.1302  -15.3300
            2   C1y C    24.9398  -14.6336
            3   C1y C    27.3328  -14.6336
            4   O2a O    26.1363  -16.7052
            5   C1y C    24.9398  -13.2526
            6   O1a O    23.7552  -15.3300
            7   C1y C    27.3328  -13.2526
            8   N1a N    28.3863  -15.6753
            9   C1c C    25.3862  -17.8495
            10  O2x O    26.1302  -12.5560
            11  C1b C    23.7552  -12.5560
            12  O1a O    28.5293  -12.5560
            13  C6a C    23.9635  -17.8718
            14  C1a C    26.0589  -19.1695
            15  O1a O    22.6956  -13.4608
            16  O6a O    23.2908  -16.6218
            17  O6a O    23.2135  -19.0863
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Either
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   13  16 1
            16   13  17 2
            17    7  10 1
///
ENTRY       C06471                      Compound
NAME        Abequose;
            3,6-Deoxy-D-galactose;
            3,6-Deoxy-D-xylo-hexose;
            3-Deoxy-D-fucose
FORMULA     C6H12O4
MASS        148.0736
REMARK
DBLINKS     CAS: 56816-60-5
            PubChem: 8703
            ChEBI: 27778
            3DMET: B05204
            NIKKAJI: J12.183E
ATOM        10
            1   C1y C    24.4075  -16.5229
            2   C1y C    24.4075  -15.1171
            3   C1x C    25.6200  -17.2199
            4   O1a O    23.1950  -17.2199
            5   O2x O    25.6200  -14.4201
            6   C1a C    23.1950  -14.4201
            7   C1y C    26.8325  -16.5229
            8   C1y C    26.8325  -15.1171
            9   O1a O    28.0450  -17.2199
            10  O1a O    28.0450  -14.4201
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
            8     7   9 1 #Down
            9     8  10 1 #Either
            10    7   8 1
///
ENTRY       C06472                      Compound
NAME        L-Iduronic acid
FORMULA     C6H10O7
MASS        194.0427
REMARK
REACTION    R07813 R07822
ENZYME      3.2.1.76
DBLINKS     CAS: 2073-35-0
            PubChem: 8704
            ChEBI: 28481
            3DMET: B05205
            NIKKAJI: J1.047.082J
ATOM        13
            1   C1y C    25.0073  -15.1022
            2   C1y C    25.0073  -16.5086
            3   O2x O    26.2269  -14.4020
            4   C6a C    23.7995  -14.4020
            5   C1y C    26.2269  -17.2088
            6   O1a O    23.7995  -17.2088
            7   C1y C    27.4405  -15.1022
            8   O6a O    22.5916  -15.0965
            9   O6a O    23.8052  -13.0018
            10  C1y C    27.4405  -16.5086
            11  O1a O    26.2326  -18.6033
            12  O1a O    28.6483  -14.4020
            13  O1a O    28.6483  -17.2088
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Either
            12   10  13 1 #Down
            13    7  10 1
///
ENTRY       C06473                      Compound
NAME        2-Keto-D-gluconic acid;
            2-Dehydro-D-gluconate;
            2-Dehydro-D-gluconic acid;
            alpha-D-arabino-2-Hexulosonic acid
FORMULA     C6H10O7
MASS        194.0427
REMARK
REACTION    R01739 R01741 R01742 R02658 R02659 R05823 R07153
PATHWAY     ko00030  Pentose phosphate pathway
            ko01100  Metabolic pathways
ENZYME      1.1.1.215       1.1.1.274       1.1.99.3        1.1.99.4
            2.7.1.13
DBLINKS     CAS: 669-90-9
            PubChem: 8705
            ChEBI: 27469
            3DMET: B05206
            NIKKAJI: J117.707I
ATOM        13
            1   C1c C    25.6255  -15.0023
            2   C1c C    25.6196  -16.4001
            3   C5a C    25.6313  -13.6046
            4   O1a O    24.2279  -14.9965
            5   C1c C    25.6079  -17.7978
            6   O1a O    27.0174  -16.4001
            7   C6a C    25.6372  -12.2010
            8   O5a O    27.0291  -13.6046
            9   C1b C    25.6021  -19.2014
            10  O1a O    27.0115  -17.7978
            11  O6a O    24.4207  -11.5050
            12  O6a O    26.8478  -11.4992
            13  O1a O    24.6079  -20.1896
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12    9  13 1
///
ENTRY       C06474                      Compound
NAME        3,6-Anhydrogalactose;
            3,6-Anhydro-D-galactose
FORMULA     C6H10O5
MASS        162.0528
REMARK
DBLINKS     CAS: 14122-18-0
            PubChem: 8706
            ChEBI: 27861
            3DMET: B02034
            NIKKAJI: J851.289B
ATOM        11
            1   C1y C    34.2008  -21.5827
            2   C1y C    33.7620  -22.9164
            3   C1c C    35.5286  -21.1557
            4   O2x O    33.0659  -20.7579
            5   C1y C    32.3639  -22.9164
            6   O1a O    34.5868  -24.0454
            7   C4a C    35.8211  -19.7868
            8   O1a O    36.5699  -22.0916
            9   C1x C    31.9310  -21.5827
            10  O1a O    31.5449  -24.0454
            11  O4a O    37.1548  -19.3539
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    5   9 1
///
ENTRY       C06475                      Compound
NAME        Prostaglandin F1alpha;
            (13E,15S)-9alpha,11alpha-9,11,15-Trihydroxyprost-13-en-1-oic acid
FORMULA     C20H36O5
MASS        356.2563
REMARK
DBLINKS     CAS: 745-62-0
            PubChem: 8707
            ChEBI: 28852
            LipidBank: XPR1500
            3DMET: B02035
            NIKKAJI: J14.832F
ATOM        25
            1   C1y C    21.8330  -15.1151
            2   C1y C    21.8270  -16.5249
            3   C1y C    20.4930  -14.6840
            4   C1b C    23.0447  -14.4101
            5   C1y C    20.5104  -16.9560
            6   C2b C    23.0447  -17.2183
            7   C1x C    19.6715  -15.8257
            8   O1a O    20.0561  -13.3556
            9   C1b C    24.2566  -15.1151
            10  O1a O    20.0909  -18.2903
            11  C2b C    24.2566  -16.5249
            12  C1b C    25.4743  -14.4101
            13  C1c C    25.4743  -17.2183
            14  C1b C    26.6801  -15.1151
            15  C1b C    26.6860  -16.5249
            16  O1a O    25.4743  -18.6223
            17  C1b C    27.8977  -14.4101
            18  C1b C    27.8977  -17.2183
            19  C1b C    29.1154  -15.1151
            20  C1b C    29.1154  -16.5249
            21  C6a C    30.3273  -14.4101
            22  C1b C    30.3273  -17.2183
            23  O6a O    31.5390  -15.1209
            24  O6a O    30.3506  -13.0468
            25  C1a C    31.5450  -16.5249
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C06476                      Compound
NAME        Prostaglandin F3alpha
FORMULA     C20H32O5
MASS        352.225
REMARK
DBLINKS     PubChem: 8708
            ChEBI: 36075
            LipidBank: XPR1502
            3DMET: B02036
            NIKKAJI: J39.476I
ATOM        25
            1   C1y C    21.7573  -15.0333
            2   C1y C    21.7514  -16.4141
            3   C1y C    20.4464  -14.6080
            4   C1b C    23.1670  -13.7866
            5   C1y C    20.4581  -16.8336
            6   C2b C    22.9515  -17.0899
            7   C1x C    19.6424  -15.7266
            8   O1a O    19.9919  -13.2564
            9   C2b C    24.3556  -14.4799
            10  O1a O    20.0212  -18.1910
            11  C2b C    24.1400  -16.4141
            12  C2b C    25.7130  -14.4799
            13  C1c C    25.3284  -17.0899
            14  C1b C    26.8956  -13.7866
            15  C1b C    26.5170  -16.4141
            16  O1a O    25.3284  -18.4648
            17  C1b C    28.0726  -14.4683
            18  C2b C    27.7114  -17.0899
            19  C1b C    29.2610  -13.7808
            20  C2b C    29.1037  -17.0899
            21  C6a C    30.4436  -14.4507
            22  C1b C    30.2980  -16.3849
            23  O6a O    31.6613  -13.7458
            24  O6a O    30.4612  -15.8432
            25  C1a C    31.5099  -17.0723
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1
///
ENTRY       C06477                      Compound
NAME        L-Guluronic acid
FORMULA     C6H10O7
MASS        194.0427
REMARK
DBLINKS     CAS: 1986-15-8
            PubChem: 8709
            ChEBI: 28378
            3DMET: B05207
            NIKKAJI: J555.848D
ATOM        13
            1   C1y C    25.0074  -15.1023
            2   C1y C    25.0074  -16.5085
            3   O2x O    26.2268  -14.3964
            4   C6a C    23.7997  -14.4081
            5   C1y C    26.2268  -17.2027
            6   O1a O    23.7997  -17.2086
            7   C1y C    27.4403  -15.1023
            8   O6a O    22.5920  -15.1023
            9   O6a O    23.7997  -13.0079
            10  C1y C    27.4403  -16.5085
            11  O1a O    26.2326  -18.5972
            12  O1a O    28.6537  -14.3964
            13  O1a O    28.6480  -17.2027
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Either
            12   10  13 1 #Up
            13    7  10 1
///
ENTRY       C06478                      Compound
NAME        3,6-Anhydroglucose;
            3,6-Anhydro-D-glucose
FORMULA     C6H10O5
MASS        162.0528
REMARK
DBLINKS     CAS: 7625-23-2
            PubChem: 8710
            ChEBI: 27550
            3DMET: B02037
            NIKKAJI: J81.425C
ATOM        11
            1   C1y C    34.2008  -21.5827
            2   C1y C    33.7620  -22.9164
            3   C1c C    35.5286  -21.1557
            4   O2x O    33.0659  -20.7579
            5   C1y C    32.3639  -22.9164
            6   O1a O    34.5868  -24.0454
            7   C4a C    35.8211  -19.7868
            8   O1a O    36.5699  -22.0916
            9   C1x C    31.9310  -21.5827
            10  O1a O    31.5449  -24.0454
            11  O4a O    37.1548  -19.3539
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    5   9 1
///
ENTRY       C06479                      Compound
NAME        Ketosteroid
REACTION    R07192 R07193
ENZYME      1.14.13.54
DBLINKS     PubChem: 8711
///
ENTRY       C06481                      Compound
NAME        L-Seryl-tRNA(Sec)
FORMULA     C13H22NO12PR2(C5H8O6PR)n
COMMENT     Sec=selenocysteine [CPD:C05688]
REACTION    R08218 R08219 R08223
PATHWAY     ko00450  Selenoamino acid metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.7.1.164       2.9.1.1         6.1.1.11
DBLINKS     PubChem: 8712
ATOM        42
            1   C1y C    30.7806  -21.7760
            2   C1y C    30.3827  -20.5428
            3   C1y C    32.1090  -21.7760
            4   O2b O    29.8671  -23.4630
            5   O2x O    31.4252  -19.7807
            6   C1b C    29.7495  -19.2258
            7   C1y C    32.4790  -20.5597
            8   O1a O    32.8768  -22.8184
            9   P1b P    29.8671  -24.7688
            10  O2b O    28.4492  -19.2258
            11  R   R    33.7344  -20.1674
            12  O2b O    32.4508  -24.7800
            13  O1c O    29.8671  -26.0581
            14  O1c O    28.5668  -24.7688
            15  P1b P    26.2968  -19.2258
            16  C1b C    33.9081  -24.7800
            17  O2b O    26.2968  -17.9312
            18  O1c O    26.2968  -20.5261
            19  O1c O    24.9965  -19.2258
            20  C1y C    34.7993  -26.0803
            21  C1y C    26.2968  -16.6364
            22  C1y C    35.2084  -27.3135
            23  O2x O    35.8417  -25.3237
            24  C1y C    25.8934  -15.3977
            25  C1y C    27.6253  -16.6364
            26  C1y C    36.5312  -27.3135
            27  O7a O    34.3173  -28.7146
            28  C1y C    36.9066  -26.0972
            29  O2x O    26.9415  -14.6411
            30  C1b C    25.2768  -14.1535
            31  C1y C    27.9952  -15.4146
            32  O1a O    28.3931  -17.6789
            33  O1a O    37.3045  -28.3558
            34  R   R    38.1509  -25.6993
            35  O1a O    23.9822  -14.1535
            36  R   R    29.2449  -15.0278
            37  C7a C    33.1049  -29.4146
            38  O6a O    32.1724  -28.2946
            39  C1c C    32.7425  -30.7669
            40  C1b C    31.3988  -31.1272
            41  O1a O    31.0327  -32.4925
            42  N1a N    33.7580  -32.2018
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
            39   27  37 1
            40   37  38 2
            41   37  39 1
            42   39  40 1
            43   40  41 1
            44   39  42 1 #Up
BRACKET     1    27.7200  -19.8800   27.7200  -18.4800
            1    30.9400  -24.2900   30.9400  -25.7600
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C06482                      Compound
NAME        L-Selenocysteinyl-tRNA(Sec)
FORMULA     C13H22NO11PSeR2(C5H8O6PR)n
REACTION    R00171 R08219 R08224
PATHWAY     ko00450  Selenoamino acid metabolism
            ko00970  Aminoacyl-tRNA biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.9.1.1         2.9.1.2
DBLINKS     PubChem: 8713
ATOM        42
            1   C1y C    30.7806  -19.8860
            2   C1y C    30.3827  -18.6528
            3   C1y C    32.1090  -19.8860
            4   O2b O    29.8671  -21.5730
            5   O2x O    31.4252  -17.8907
            6   C1b C    29.7495  -17.3358
            7   C1y C    32.4790  -18.6697
            8   O1a O    32.8768  -20.9284
            9   P1b P    29.8671  -22.8788
            10  O2b O    28.4492  -17.3358
            11  R   R    33.7344  -18.2774
            12  O2b O    32.4508  -22.8900
            13  O1c O    29.8671  -24.1681
            14  O1c O    28.5668  -22.8788
            15  P1b P    26.2968  -17.3358
            16  C1b C    33.9081  -22.8900
            17  O2b O    26.2968  -16.0412
            18  O1c O    26.2968  -18.6361
            19  O1c O    24.9965  -17.3358
            20  C1y C    34.7993  -24.1903
            21  C1y C    26.2968  -14.7464
            22  C1y C    35.2084  -25.4235
            23  O2x O    35.8417  -23.4337
            24  C1y C    25.8934  -13.5077
            25  C1y C    27.6253  -14.7464
            26  C1y C    36.5312  -25.4235
            27  O7a O    34.3173  -26.8246
            28  C1y C    36.9066  -24.2072
            29  O2x O    26.9415  -12.7511
            30  C1b C    25.2768  -12.2635
            31  C1y C    27.9952  -13.5246
            32  O1a O    28.3931  -15.7889
            33  O1a O    37.3045  -26.4658
            34  R   R    38.1509  -23.8093
            35  O1a O    23.9822  -12.2635
            36  R   R    29.2449  -13.1378
            37  C7a C    33.1049  -27.5246
            38  O6a O    32.1724  -26.4046
            39  C1c C    32.7425  -28.8769
            40  C1b C    31.3988  -29.2372
            41  Z   Se   31.0327  -30.6025
            42  N1a N    33.7580  -30.3118
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    7  11 1 #Up
            11    9  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 2
            19   20  16 1 #Up
            20   21  17 1 #Down
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Up
            30   25  31 1
            31   25  32 1 #Down
            32   26  33 1 #Down
            33   28  34 1 #Up
            34   30  35 1
            35   31  36 1 #Up
            36    5   7 1
            37   26  28 1
            38   29  31 1
            39   27  37 1
            40   37  38 2
            41   37  39 1
            42   39  40 1
            43   40  41 1
            44   39  42 1 #Up
BRACKET     1    27.7200  -17.9900   27.7200  -16.5900
            1    30.9400  -22.4000   30.9400  -23.8700
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  13  14
  REPEAT    1
///
ENTRY       C06483                      Compound
NAME        N-Acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-(1,2)]-D-
            galactoside;
            Glycoprotein-N-Acetyl-alpha-D-galactosaminyl-(1,3)-[alpha-L-fucosyl-
            (1,2)]-D-galactose
FORMULA     C20H34NO15R
REACTION    R04423
ENZYME      2.4.1.40
DBLINKS     PubChem: 8714
ATOM        37
            1   C1y C    18.3260  -16.8006
            2   C1y C    18.3260  -18.1785
            3   O2x O    17.1296  -16.1178
            4   C1y C    17.1296  -18.8738
            5   N1b N    19.5474  -18.9114
            6   C1y C    15.9522  -16.8006
            7   C1y C    15.9522  -18.1785
            8   O1a O    17.1296  -20.2392
            9   C1b C    14.7746  -16.1178
            10  O1a O    14.7683  -18.8549
            11  O1a O    14.7746  -14.7587
            12  O1a O    24.1934  -18.2178
            13  C1y C    24.1934  -16.8587
            14  C1y C    22.9971  -16.1634
            15  C1y C    25.3710  -16.1634
            16  C1y C    22.9971  -14.7855
            17  O1a O    21.6303  -16.9003
            18  C1y C    25.3710  -14.7855
            19  O1a O    26.5547  -16.8337
            20  O2a O    21.8196  -14.1027
            21  O2x O    24.1934  -14.1027
            22  C1a C    26.5547  -14.1027
            23  C1y C    20.6422  -13.4201
            24  C1y C    19.4457  -14.1153
            25  C1y C    20.6422  -12.0420
            26  C1y C    18.2684  -13.4201
            27  O2a O    19.4396  -15.4806
            28  O2x O    19.4457  -11.3594
            29  O2a O    21.8196  -11.3594
            30  C1y C    18.2684  -12.0420
            31  O1a O    17.0844  -14.0966
            32  C1b C    17.0844  -11.3594
            33  O1a O    17.0844  -10.0002
            34  R   R    23.6049  -11.3869
            35  C5a C    19.5474  -20.3114
            36  C1a C    20.7598  -21.0114
            37  O5a O    18.3350  -21.0114
BOND        39
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     6   9 1 #Up
            9     7  10 1 #Up
            10    9  11 1
            11    6   7 1
            12   13  12 1 #Up
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1 #Down
            20   16  21 1
            21   18  22 1 #Up
            22   23  20 1 #Down
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1 #Up
            27   25  28 1
            28   25  29 1 #Up
            29   26  30 1
            30   26  31 1 #Up
            31   30  32 1 #Up
            32   32  33 1
            33   18  21 1
            34   28  30 1
            35   29  34 1
            36    1  27 1 #Down
            37    5  35 1
            38   35  36 1
            39   35  37 2
///
ENTRY       C06484                      Compound
NAME        4,5-cis-Dihydroxy-1,2-dithiacyclohexane;
            Oxidized dithioerythritol
FORMULA     C4H8O2S2
MASS        151.9966
REACTION    R05072
ENZYME      2.8.1.5
DBLINKS     PubChem: 8715
            ChEBI: 28059
            NIKKAJI: J89.346C
ATOM        8
            1   C1y C    15.1900  -13.6500
            2   C1y C    15.1900  -15.0500
            3   C1x C    16.4024  -15.7500
            4   S3x S    17.6149  -15.0500
            5   S3x S    17.6149  -13.6500
            6   C1x C    16.4024  -12.9500
            7   O1a O    13.9776  -12.9500
            8   O1a O    13.9776  -15.7500
BOND        8
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1 #Up
            8     2   8 1 #Up
///
ENTRY       C06485                      Compound
NAME        1,5-Anhydro-D-fructose
FORMULA     C6H10O5
MASS        162.0528
REACTION    R05682 R08194
ENZYME      1.1.1.263       1.1.1.292
DBLINKS     PubChem: 8716
            ChEBI: 16715
            PDB-CCD: NHF
            NIKKAJI: J398.667E
ATOM        11
            1   C1y C    23.5200  -19.1100
            2   C1y C    23.5200  -20.5100
            3   C1y C    24.7324  -21.2100
            4   C5x C    25.9449  -20.5100
            5   C1x C    25.9449  -19.1100
            6   O2x O    24.7324  -18.4100
            7   O5x O    27.1760  -21.2210
            8   O1a O    24.7324  -22.6098
            9   C1b C    22.3076  -18.4100
            10  O1a O    22.3076  -21.2100
            11  O1a O    21.1121  -19.1004
BOND        11
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     3   8 1 #Up
            9     1   9 1
            10    2  10 1 #Down
            11    9  11 1
///
ENTRY       C06488                      Compound
NAME        XV638;
            [4R-(4alpha,5alpha,6beta,7beta)]-3,3'-[[Tetrahydro-5,6-dihydroxy-2-
            oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-
            diyl]bis(methylene)]bis[N-2-thiazolylbenzamide]
FORMULA     C41H38N6O5S2
MASS        758.2345
DBLINKS     PubChem: 8719
            NIKKAJI: J955.109C
ATOM        54
            1   N1y N    -0.6621    0.2966
            2   C1y C    -0.8310   -0.4207
            3   C5x C     0.0034    0.6034
            4   C1b C    -1.2345    0.7621
            5   C1y C    -0.3793   -1.0035
            6   C1b C    -1.5517   -0.5828
            7   N1y N     0.6655    0.2793
            8   O5x O     0.0138    1.3414
            9   C8y C    -1.9241    0.5000
            10  C1y C     0.3586   -1.0103
            11  O1a O    -0.7034   -1.6655
            12  C8y C    -1.7759   -1.2828
            13  C1y C     0.8241   -0.4414
            14  C1b C     1.2483    0.7310
            15  C8x C    -2.4897    0.9690
            16  C8x C    -2.0379   -0.2276
            17  O1a O     0.6724   -1.6793
            18  C8x C    -2.4966   -1.4379
            19  C8x C    -1.2828   -1.8241
            20  C1b C     1.5414   -0.6138
            21  C8y C     1.9310    0.4586
            22  C8y C    -3.1793    0.7034
            23  C8x C    -2.7276   -0.4862
            24  C8x C    -2.7241   -2.1414
            25  C8x C    -1.5069   -2.5276
            26  C8y C     1.7517   -1.3207
            27  C8x C     2.5069    0.9138
            28  C8x C     2.0310   -0.2690
            29  C5a C    -3.7517    1.1724
            30  C8x C    -3.3000   -0.0241
            31  C8x C    -2.2276   -2.6828
            32  C8x C     1.2483   -1.8517
            33  C8x C     2.4690   -1.4897
            34  C8y C     3.1897    0.6414
            35  C8x C     2.7172   -0.5414
            36  N1b N    -4.4414    0.9103
            37  O5a O    -3.6310    1.9000
            38  C8x C     1.4586   -2.5586
            39  C8x C     2.6828   -2.1966
            40  C5a C     3.7724    1.0966
            41  C8x C     3.2931   -0.0897
            42  C8y C    -5.0103    1.3759
            43  C8x C     2.1759   -2.7310
            44  N1b N     4.4552    0.8207
            45  O5a O     3.6690    1.8276
            46  N5x N    -4.9690    2.1103
            47  S2x S    -5.7207    1.1862
            48  C8y C     5.0379    1.2759
            49  C8x C    -5.6552    2.3759
            50  C8x C    -6.1207    1.8069
            51  N5x N     5.0103    2.0069
            52  S2x S     5.7483    1.0724
            53  C8x C     5.7035    2.2621
            54  C8x C     6.1552    1.6862
BOND        60
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 1 #Down
            17   12  18 2
            18   12  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   15  22 1
            22   16  23 2
            23   18  24 1
            24   19  25 2
            25   20  26 1
            26   21  27 1
            27   21  28 2
            28   22  29 1
            29   22  30 2
            30   24  31 2
            31   26  32 2
            32   26  33 1
            33   27  34 2
            34   28  35 1
            35   29  36 1
            36   29  37 2
            37   32  38 1
            38   33  39 2
            39   34  40 1
            40   34  41 1
            41   36  42 1
            42   38  43 2
            43   40  44 1
            44   40  45 2
            45   42  46 1
            46   42  47 2
            47   44  48 1
            48   46  49 2
            49   47  50 2
            50   48  51 1
            51   48  52 2
            52   51  53 2
            53   52  54 2
            54   10  13 1
            55   23  30 1
            56   25  31 1
            57   35  41 2
            58   39  43 1
            59   49  50 1
            60   53  54 1
///
ENTRY       C06489                      Compound
NAME        Compound VII;
            5-(5-(6-Chloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-
            methylisoxazole
FORMULA     C18H21ClN2O3
MASS        348.1241
DBLINKS     PubChem: 8720
            PDB-CCD: W33
            NIKKAJI: J294.089B
ATOM        24
            1   C8y C     2.7103    0.7483
            2   C2y C     3.4276    1.1586
            3   C8x C     2.7103   -0.0828
            4   C8x C     1.9966    1.1586
            5   N2x N     4.1862    0.8276
            6   O2x O     3.5138    1.9862
            7   C8y C     1.9966   -0.5000
            8   C8x C     1.2759    0.7483
            9   C1x C     4.7414    1.4448
            10  C1x C     4.3241    2.1621
            11  C8y C     1.2828   -0.0828
            12  X   Cl    1.9931   -1.3276
            13  O2a O     0.5621   -0.5000
            14  C1b C    -0.1552   -0.0828
            15  C1b C    -0.8759   -0.5000
            16  C1b C    -1.5931   -0.0828
            17  C1b C    -2.3103   -0.5000
            18  C1b C    -3.0276   -0.0828
            19  C8y C    -3.7448   -0.5000
            20  C8x C    -3.8310   -1.3207
            21  O2x O    -4.5034   -0.1552
            22  C8y C    -4.6414   -1.4931
            23  N5x N    -5.0586   -0.7724
            24  C1a C    -4.9828   -2.2483
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24    8  11 2
            25    9  10 1
            26   22  23 2
///
ENTRY       C06490                      Compound
NAME        WIN VI;
            WIN 52035;
            5-(5-(4-(4,5-Dihydro-2-oxazoly)phenoxy)pentyl)-3-methylisoxazole
FORMULA     C18H22N2O3
MASS        314.163
DBLINKS     PubChem: 8721
            PDB-CCD: W35
            NIKKAJI: J294.090F
ATOM        23
            1   C8y C     2.7966    0.6897
            2   C2y C     3.5138    1.1000
            3   C8x C     2.7966   -0.1414
            4   C8x C     2.0828    1.1000
            5   N2x N     4.2724    0.7690
            6   O2x O     3.6000    1.9276
            7   C8x C     2.0828   -0.5552
            8   C8x C     1.3621    0.6897
            9   C1x C     4.8276    1.3862
            10  C1x C     4.4103    2.1034
            11  C8y C     1.3690   -0.1414
            12  O2a O     0.6483   -0.5586
            13  C1b C    -0.0690   -0.1414
            14  C1b C    -0.7862   -0.5586
            15  C1b C    -1.5069   -0.1414
            16  C1b C    -2.2241   -0.5586
            17  C1b C    -2.9379   -0.1414
            18  C8y C    -3.6586   -0.5586
            19  C8x C    -3.7448   -1.3793
            20  O2x O    -4.4138   -0.2138
            21  C8y C    -4.5552   -1.5483
            22  N5x N    -4.9724   -0.8310
            23  C1a C    -4.8931   -2.3069
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23    8  11 2
            24    9  10 1
            25   21  22 2
///
ENTRY       C06491                      Compound
NAME        Compound WIN VIII;
            5-(5-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-
            (hydroxyethyloxymethyleneoxymethyl)isoxazole
FORMULA     C21H26Cl2N2O6
MASS        472.1168
DBLINKS     PubChem: 8722
            PDB-CCD: W42
            NIKKAJI: J470.568H
ATOM        31
            1   C8y C     3.2310    1.3793
            2   C2y C     3.9483    1.7931
            3   C8x C     3.2310    0.5517
            4   C8x C     2.5172    1.7931
            5   N2x N     4.7069    1.4586
            6   O2x O     4.0345    2.6207
            7   C8y C     2.5172    0.1345
            8   C8y C     1.7966    1.3793
            9   C1x C     5.2621    2.0759
            10  C1x C     4.8448    2.7966
            11  C8y C     1.8035    0.5483
            12  X   Cl    2.5172   -0.6931
            13  X   Cl    1.0828    1.7897
            14  O2a O     1.0828    0.1310
            15  C1b C     0.3655    0.5483
            16  C1b C    -0.3552    0.1310
            17  C1b C    -1.0724    0.5483
            18  C1b C    -1.7897    0.1310
            19  C1b C    -2.5069    0.5483
            20  C8y C    -3.2241    0.1310
            21  C8x C    -3.3103   -0.6862
            22  O2x O    -3.9828    0.4759
            23  C8y C    -4.1207   -0.8586
            24  N5x N    -4.5379   -0.1414
            25  C1b C    -4.4621   -1.6172
            26  O2a O    -3.9759   -2.2862
            27  C1b C    -3.1552   -2.2000
            28  O2a O    -2.6724   -2.8690
            29  C1b C    -1.8517   -2.7862
            30  C1b C    -1.3690   -3.4552
            31  O1a O    -0.5483   -3.3690
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31    8  11 2
            32    9  10 1
            33   23  24 2
///
ENTRY       C06492                      Compound
NAME        Compound II(R/S);
            5-(7-(6-Chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-
            methylisoxazole
FORMULA     C21H27ClN2O3
MASS        390.171
DBLINKS     PubChem: 8723
            NIKKAJI: J2.762.279H
ATOM        27
            1   C8y C     3.1207    0.7207
            2   C2y C     3.8379    1.1310
            3   C8x C     3.1207   -0.1103
            4   C8x C     2.4069    1.1310
            5   O2x O     3.9241    1.9586
            6   N2x N     4.5966    0.8000
            7   C8y C     2.4069   -0.5241
            8   C8x C     1.6862    0.7207
            9   C1x C     4.7345    2.1345
            10  C1y C     5.1517    1.4172
            11  C8y C     1.6897   -0.1103
            12  X   Cl    2.4069   -1.3517
            13  C1a C     5.9724    1.3310
            14  O2a O     0.9793   -0.5241
            15  C1b C     0.2621   -0.1138
            16  C1b C    -0.4517   -0.5276
            17  C1b C    -1.1655   -0.1138
            18  C1b C    -1.8862   -0.5310
            19  C1b C    -2.6034   -0.1138
            20  C1b C    -3.3241   -0.5310
            21  C1b C    -4.0379   -0.1138
            22  C8y C    -4.7552   -0.5310
            23  O2x O    -5.5138   -0.1862
            24  C8x C    -4.8414   -1.3517
            25  N5x N    -6.0690   -0.8034
            26  C8y C    -5.6517   -1.5241
            27  C1a C    -5.9931   -2.2828
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27    8  11 2
            28    9  10 1
            29   25  26 2
///
ENTRY       C06493                      Compound
NAME        WIN54954;
            5-(5-(2,6-Dichloro-4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-
            methylisoxazole
FORMULA     C18H20Cl2N2O3
MASS        382.0851
DBLINKS     PubChem: 8724
            PDB-CCD: W54
            NIKKAJI: J412.369G
ATOM        25
            1   C8y C     2.6862    0.7000
            2   C2y C     3.4069    1.1138
            3   C8x C     2.6862   -0.1276
            4   C8x C     1.9724    1.1138
            5   N2x N     4.1621    0.7793
            6   O2x O     3.4897    1.9414
            7   C8y C     1.9724   -0.5448
            8   C8y C     1.2552    0.7000
            9   C1x C     4.7207    1.3966
            10  C1x C     4.3035    2.1172
            11  C8y C     1.2586   -0.1310
            12  X   Cl    1.9724   -1.3690
            13  X   Cl    0.5379    1.1103
            14  O2a O     0.5414   -0.5448
            15  C1b C    -0.1793   -0.1310
            16  C1b C    -0.8966   -0.5448
            17  C1b C    -1.6172   -0.1310
            18  C1b C    -2.3345   -0.5448
            19  C1b C    -3.0483   -0.1310
            20  C8y C    -3.7690   -0.5448
            21  O2x O    -4.5241   -0.2034
            22  C8x C    -3.8517   -1.3655
            23  N5x N    -5.0793   -0.8207
            24  C8y C    -4.6655   -1.5379
            25  C1a C    -5.0034   -2.2966
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   24  25 1
            25    8  11 2
            26    9  10 1
            27   23  24 2
///
ENTRY       C06494                      Compound
NAME        Compound V(S);
            5-(5-(4-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-
            methylisoxazole
FORMULA     C19H24N2O3
MASS        328.1787
DBLINKS     PubChem: 8725
            NIKKAJI: J2.762.284D
ATOM        24
            1   C2y C     3.2793    1.0483
            2   C8y C     2.5621    0.6345
            3   O2x O     3.3655    1.8759
            4   N2x N     4.0379    0.7138
            5   C8x C     2.5621   -0.1931
            6   C8x C     1.8483    1.0483
            7   C1x C     4.1759    2.0517
            8   C1y C     4.5931    1.3310
            9   C8x C     1.8483   -0.6103
            10  C8x C     1.1276    0.6345
            11  C1a C     5.4138    1.2448
            12  C8y C     1.1345   -0.1966
            13  O2a O     0.4138   -0.6103
            14  C1b C    -0.3034   -0.1966
            15  C1b C    -1.0241   -0.6103
            16  C1b C    -1.7414   -0.1966
            17  C1b C    -2.4621   -0.6103
            18  C1b C    -3.1759   -0.1966
            19  C8y C    -3.8931   -0.6103
            20  O2x O    -4.6517   -0.2690
            21  C8x C    -3.9793   -1.4310
            22  N5x N    -5.2069   -0.8862
            23  C8y C    -4.7897   -1.6035
            24  C1a C    -5.1310   -2.3621
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    7   8 1
            25   10  12 2
            26   22  23 2
///
ENTRY       C06495                      Compound
NAME        Compound III(S);
            5-(7-(5-Hydro-4-ethyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole
FORMULA     C22H30N2O3
MASS        370.2256
DBLINKS     PubChem: 8726
            NIKKAJI: J470.569F
ATOM        27
            1   C8y C     2.9517    0.6448
            2   C2y C     3.6621    1.0517
            3   C8x C     2.9517   -0.1793
            4   C8x C     2.2414    1.0517
            5   N2x N     4.4138    0.7241
            6   O2x O     3.7483    1.8724
            7   C8x C     2.2414   -0.5931
            8   C8x C     1.5310    0.6448
            9   C1y C     4.9655    1.3345
            10  C1x C     4.5517    2.0483
            11  C8y C     1.5345   -0.1793
            12  C1b C     5.7793    1.2483
            13  O2a O     0.8276   -0.5897
            14  C1a C     6.1138    0.5034
            15  C1b C     0.1172   -0.1828
            16  C1b C    -0.5897   -0.5931
            17  C1b C    -1.3000   -0.1862
            18  C1b C    -2.0138   -0.6000
            19  C1b C    -2.7241   -0.1862
            20  C1b C    -3.4379   -0.6000
            21  C1b C    -4.1483   -0.1862
            22  C8y C    -4.8586   -0.6000
            23  C8x C    -4.9448   -1.4103
            24  O2x O    -5.6103   -0.2586
            25  C8y C    -5.7483   -1.5828
            26  N5x N    -6.1621   -0.8690
            27  C1a C    -6.0862   -2.3345
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27    8  11 2
            28    9  10 1
            29   25  26 2
///
ENTRY       C06496                      Compound
NAME        Compound IV;
            5-(7-(4-(4,5-Dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole;
            Disoxaril
FORMULA     C20H26N2O3
MASS        342.1943
REMARK      Same as: D03874
DBLINKS     PubChem: 8727
            PDB-CCD: W71
            NIKKAJI: J22.038H
ATOM        25
            1   C8y C    36.4305  -14.3930
            2   C2y C    37.6424  -13.6997
            3   C8x C    36.4305  -15.7973
            4   C8x C    35.2243  -13.6997
            5   N2x N    38.9764  -14.1147
            6   O2x O    37.6287  -12.2961
            7   C8x C    35.2243  -16.5025
            8   C8x C    34.0064  -14.3930
            9   C1x C    39.7923  -12.9734
            10  C1x C    38.9563  -11.8478
            11  C8y C    34.0180  -15.7973
            12  O2a O    32.8118  -16.4966
            13  C1b C    31.6000  -15.8032
            14  C1b C    30.3938  -16.5025
            15  C1b C    29.1876  -15.8089
            16  C1b C    27.9698  -16.5141
            17  C1b C    26.7577  -15.8089
            18  C1b C    25.5458  -16.5141
            19  C1b C    24.3338  -15.8089
            20  C8y C    23.1227  -16.5181
            21  C8x C    22.7121  -17.8447
            22  O2x O    21.9781  -15.6979
            23  C8y C    21.3123  -17.8649
            24  N5x N    20.8556  -16.5392
            25  C1a C    20.4976  -19.0107
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25    8  11 2
            26    9  10 1
            27   23  24 2
///
ENTRY       C06497                      Compound
NAME        WIN I(S);
            WIN 52084 (S);
            5-(7-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole
FORMULA     C21H28N2O3
MASS        356.21
DBLINKS     PubChem: 8728
            NIKKAJI: J253.605F
ATOM        26
            1   C8y C     3.2138    0.6690
            2   C2y C     3.9310    1.0793
            3   C8x C     3.2138   -0.1621
            4   C8x C     2.4966    1.0793
            5   N2x N     4.6862    0.7483
            6   O2x O     4.0172    1.9069
            7   C8x C     2.4966   -0.5793
            8   C8x C     1.7793    0.6690
            9   C1y C     5.2448    1.3655
            10  C1x C     4.8276    2.0828
            11  C8y C     1.7828   -0.1621
            12  C1a C     6.0655    1.2793
            13  O2a O     1.0690   -0.5759
            14  C1b C     0.3552   -0.1655
            15  C1b C    -0.3586   -0.5793
            16  C1b C    -1.0724   -0.1690
            17  C1b C    -1.7931   -0.5828
            18  C1b C    -2.5103   -0.1690
            19  C1b C    -3.2310   -0.5828
            20  C1b C    -3.9448   -0.1690
            21  C8y C    -4.6621   -0.5828
            22  C8x C    -4.7483   -1.4034
            23  O2x O    -5.4207   -0.2414
            24  C8y C    -5.5586   -1.5759
            25  N5x N    -5.9759   -0.8586
            26  C1a C    -5.9000   -2.3345
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 2
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26    8  11 2
            27    9  10 1
            28   24  25 2
///
ENTRY       C06499                      Compound
NAME        WIN56291;
            5-(3-(2,6-Dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-
            methylisoxazole
FORMULA     C16H16Cl2N2O3
MASS        354.0538
DBLINKS     PubChem: 8730
            PDB-CCD: W91
            NIKKAJI: J523.595B
ATOM        23
            1   C8y C     2.0759    0.6724
            2   C2y C     2.7931    1.0828
            3   C8x C     2.0759   -0.1586
            4   C8x C     1.3586    1.0828
            5   N2x N     3.5517    0.7517
            6   O2x O     2.8793    1.9103
            7   C8y C     1.3586   -0.5724
            8   C8y C     0.6414    0.6724
            9   C1x C     4.1069    1.3690
            10  C1x C     3.6897    2.0862
            11  C8y C     0.6448   -0.1586
            12  X   Cl    1.3621   -1.4000
            13  X   Cl   -0.0724    1.0828
            14  O2a O    -0.0690   -0.5724
            15  C1b C    -0.7828   -0.1621
            16  C1b C    -1.5000   -0.5793
            17  C1b C    -2.2172   -0.1621
            18  C8y C    -2.9345   -0.5793
            19  O2x O    -3.6931   -0.2345
            20  C8x C    -3.0207   -1.3966
            21  N5x N    -4.2483   -0.8517
            22  C8y C    -3.8310   -1.5690
            23  C1a C    -4.1724   -2.3276
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23    8  11 2
            24    9  10 1
            25   21  22 2
///
ENTRY       C06500                      Compound
NAME        5'-Guanosyl-methylene-triphosphate
FORMULA     C11H18N5O13P3
MASS        521.0114
DBLINKS     PubChem: 8731
            ChEBI: 1963
            PDB-CCD: GCP
            NIKKAJI: J152.191H
ATOM        32
            1   N4y N     2.2897    0.6069
            2   C8y C     2.9000    0.1690
            3   C1y C     1.5448    0.3690
            4   C8x C     2.5759    1.4207
            5   C8y C     3.6241    0.6966
            6   N5x N     2.9862   -0.6414
            7   O2x O     0.8828    0.8552
            8   C1y C     1.2897   -0.3586
            9   N5x N     3.4138    1.4172
            10  C8y C     4.3552    0.3862
            11  C8y C     3.7517   -0.9862
            12  C1y C     0.2379    0.3966
            13  C1y C     0.4862   -0.3586
            14  O1a O     1.8310   -0.9586
            15  N4x N     4.4517   -0.4759
            16  O5x O     5.0069    0.8552
            17  N1a N     3.8310   -1.7793
            18  C1b C    -0.5138    0.6414
            19  O1a O     0.0483   -1.0345
            20  O2b O    -1.1172    0.0931
            21  P1b P    -1.9759    0.1138
            22  O2c O    -2.7172   -0.1069
            23  O1c O    -1.5586   -0.5966
            24  O1c O    -1.9759    0.9586
            25  P1b P    -3.5759   -0.0897
            26  C1b C    -4.3172   -0.3103
            27  O1c O    -3.1586   -0.7966
            28  O1c O    -3.5759    0.7586
            29  P1b P    -5.1759   -0.2897
            30  O1c O    -5.9172   -0.5103
            31  O1c O    -4.7586   -1.0000
            32  O1c O    -5.1759    0.5552
BOND        34
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1 #Up
            18   13  19 1 #Down
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32    5   9 1
            33   11  15 1
            34   12  13 1
///
ENTRY       C06501                      Compound
NAME        Phosphotyrosine;
            Phosphonotyrosine
FORMULA     C9H12NO6P
MASS        261.0402
DBLINKS     PubChem: 8732
            ChEBI: 37788
            PDB-CCD: PTR
            NIKKAJI: J208.898C
ATOM        17
            1   P1b P     2.3897   -0.5793
            2   O2b O     1.6483   -0.8000
            3   O1c O     3.2483   -0.5931
            4   O1c O     2.8069   -1.2828
            5   O1c O     2.3897    0.2724
            6   C8y C     0.9276   -0.3862
            7   C8x C     0.2000   -0.8000
            8   C8x C     0.9276    0.4517
            9   C8x C    -0.5207   -0.3862
            10  C8x C     0.2000    0.8724
            11  C8y C    -0.5207    0.4517
            12  C1b C    -1.2414    0.8690
            13  C1c C    -1.8793    0.3241
            14  C6a C    -2.6690    0.6034
            15  N1a N    -1.8759   -0.5034
            16  O6a O    -3.3414    0.1207
            17  O6a O    -2.6828    1.3586
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1 #Down
            15   14  16 1
            16   14  17 2
            17   10  11 2
///
ENTRY       C06502                      Compound
NAME        4,6-Diamino-5-formamidopyrimidine
DBLINKS     PubChem: 8733
            NIKKAJI: J570.965B
///
ENTRY       C06503                      Compound
NAME        Hydrogenobyrinate a,c diamide;
            Hydrogenobyrinate diamide;
            Hydrogenobyrinic acid a,c-diamide
FORMULA     C45H62N6O12
MASS        878.4426
REACTION    R05224 R05227
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      6.3.5.9         6.6.1.2
DBLINKS     PubChem: 8734
            ChEBI: 27914
            3DMET: B05208
            NIKKAJI: J2.762.431F
ATOM        63
            1   C1z C    -1.6069    0.6897
            2   C1y C    -1.6069   -0.8069
            3   C1z C    -1.9793    1.4276
            4   N2x N    -0.7966    0.8172
            5   C1a C    -2.4069    0.4793
            6   C1y C    -1.9793   -1.5414
            7   N1x N    -0.7966   -0.9276
            8   C1y C    -1.3897    2.0035
            9   C1b C    -2.7931    1.4345
            10  C1a C    -2.1931    2.2207
            11  C2y C    -0.6655    1.6172
            12  C1z C    -1.3931   -2.1069
            13  C1b C    -2.7828   -1.6724
            14  C2y C    -0.6690   -1.7345
            15  C1b C    -1.3759    2.8172
            16  C5a C    -3.1931    2.1448
            17  C2y C     0.0828    1.8966
            18  C1b C    -1.4000   -2.9241
            19  C1a C    -0.6103   -2.3138
            20  C6a C    -3.0655   -2.4379
            21  C2y C     0.0828   -2.0138
            22  C1b C    -2.0759    3.2310
            23  N1a N    -4.0069    2.1483
            24  O5a O    -2.7828    2.8414
            25  C2y C     0.8069    1.5931
            26  C1a C     0.0759    2.7207
            27  C1b C    -2.1103   -3.3345
            28  O6a O    -3.8690   -2.5690
            29  O6a O    -2.5483   -3.0621
            30  C2y C     0.8138   -1.7069
            31  C1a C     0.0759   -2.8345
            32  C6a C    -2.0690    4.0483
            33  C1z C     1.5138    2.0069
            34  N2x N     0.9793    0.7931
            35  C6a C    -2.1138   -4.1552
            36  C1y C     1.5276   -2.0931
            37  N2x N     0.9655   -0.9069
            38  O6a O    -2.7724    4.4621
            39  O6a O    -1.3586    4.4483
            40  C1y C     2.1207    1.4655
            41  C1b C     1.5103    2.8310
            42  C1a C     0.7241    2.2138
            43  C2y C     1.7966    0.7138
            44  O6a O    -2.8241   -4.5586
            45  O6a O    -1.4138   -4.5655
            46  C1z C     2.1241   -1.5379
            47  C1b C     1.6069   -2.9035
            48  C2y C     1.7724   -0.7966
            49  C1b C     2.9345    1.4690
            50  C5a C     2.2138    3.2414
            51  C2x C     2.0966   -0.0414
            52  C1a C     2.9103   -1.3241
            53  C1a C     2.4276   -2.3069
            54  C1b C     2.3517   -3.2483
            55  C1b C     3.3379    2.1793
            56  N1a N     2.2138    4.0586
            57  O5a O     2.9241    2.8345
            58  C6a C     2.4310   -4.0586
            59  C6a C     4.1552    2.1862
            60  O6a O     1.7621   -4.5276
            61  O6a O     3.1793   -4.3931
            62  O6a O     4.5621    2.8931
            63  O6a O     4.5690    1.4759
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 2
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1 #Down
            18   12  19 1 #Up
            19   13  20 1
            20   14  21 2
            21   15  22 1
            22   16  23 1
            23   16  24 2
            24   17  25 2
            25   17  26 1
            26   18  27 1
            27   20  28 1
            28   20  29 2
            29   21  30 1
            30   21  31 1
            31   22  32 1
            32   25  33 1
            33   25  34 1
            34   27  35 1
            35   30  36 1
            36   30  37 2
            37   32  38 1
            38   32  39 2
            39   33  40 1
            40   33  41 1 #Up
            41   33  42 1 #Down
            42   34  43 2
            43   35  44 1
            44   35  45 2
            45   36  46 1
            46   36  47 1 #Down
            47   37  48 1
            48   40  49 1 #Down
            49   41  50 1
            50   43  51 1
            51   46  52 1
            52   46  53 1
            53   47  54 1
            54   49  55 1
            55   50  56 1
            56   50  57 2
            57   54  58 1
            58   55  59 1
            59   58  60 1
            60   58  61 2
            61   59  62 1
            62   59  63 2
            63    8  11 1
            64   12  14 1
            65   40  43 1
            66   46  48 1
            67   48  51 2
///
ENTRY       C06504                      Compound
NAME        Cob(II)yrinate a,c diamide;
            Cob(II)yrinate diamide;
            Cob(II)yrinic acid a,c-diamide
FORMULA     C45H61CoN6O12
MASS        936.3679
REACTION    R05218 R05227 R05815
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      1.16.8.1        6.3.1.-         6.6.1.2
DBLINKS     PubChem: 8735
            ChEBI: 27937
            3DMET: B02038
ATOM        64
            1   C2y C    30.6741  -29.4000
            2   C1y C    29.4923  -28.7701
            3   C2y C    31.8965  -28.9441
            4   N1y N    30.4606  -30.7116
            5   C1z C    28.5237  -29.7105
            6   C1b C    29.5093  -27.4359
            7   C2y C    33.0839  -29.4452
            8   C1z C    29.1377  -30.9205
            9   C1b C    27.0952  -28.9409
            10  C1a C    27.4429  -26.6774
            11  C1b C    28.3545  -26.7599
            12  C1z C    34.2318  -28.7646
            13  N2x N    33.3651  -30.7512
            14  C1y C    29.1434  -33.3683
            15  C5a C    25.7268  -29.4187
            16  C6a C    28.3713  -25.4304
            17  C1y C    35.2342  -29.6541
            18  C1b C    34.2262  -27.4135
            19  C1a C    35.5061  -28.1121
            20  C2y C    34.6936  -30.8753
            21  N1a N    25.7975  -30.6486
            22  O5a O    24.5000  -28.5993
            23  O6a O    27.7066  -24.2296
            24  O6a O    29.5374  -24.7732
            25  C1b C    36.5684  -29.6485
            26  C5a C    35.3866  -26.7430
            27  C2x C    35.1948  -32.1136
            28  C1y C    28.5237  -34.5743
            29  N2x N    30.4551  -33.5663
            30  C1b C    37.2276  -28.4824
            31  N1a N    35.3866  -25.4144
            32  O5a O    36.5459  -27.4078
            33  C2y C    34.6597  -33.3462
            34  C1z C    29.4867  -35.4975
            35  C1b C    27.2121  -34.7876
            36  C2y C    30.6685  -34.8892
            37  C6a C    38.5674  -28.4711
            38  C1z C    35.2400  -34.5688
            39  N2x N    33.3368  -33.5324
            40  C1b C    29.4754  -36.8375
            41  C6a C    26.7449  -36.0315
            42  C2y C    31.8965  -35.3451
            43  O6a O    39.2256  -27.3119
            44  O6a O    39.2424  -29.6315
            45  C1y C    34.2657  -35.4751
            46  C1a C    36.5902  -34.6030
            47  C2y C    33.0952  -34.8441
            48  C1b C    28.3049  -37.5068
            49  O6a O    25.4333  -36.2573
            50  O6a O    27.5891  -37.0622
            51  C1b C    34.2727  -36.7080
            52  C6a C    28.2993  -38.8523
            53  C1b C    35.6168  -37.3612
            54  O6a O    27.1445  -39.5114
            55  O6a O    29.4471  -39.5227
            56  C6a C    35.5704  -38.7636
            57  O6a O    34.7383  -39.5902
            58  O6a O    37.0020  -39.3769
            59  Z   Co   31.8173  -32.2046 #+
            60  C1a C    30.8531  -38.1982
            61  C1a C    27.9842  -31.6044
            62  C1a C    31.9238  -36.6952
            63  C1a C    31.9251  -27.5940
            64  C1a C    35.9026  -35.7308
BOND        68
            1     5   9 1 #Up
            2     5  10 1 #Down
            3     6  11 1
            4     7  12 1
            5     7  13 2
            6     8  14 1
            7     9  15 1
            8    11  16 1
            9    12  17 1
            10   12  18 1 #Up
            11   12  19 1 #Down
            12   13  20 1
            13   15  21 1
            14   15  22 2
            15   16  23 1
            16   16  24 2
            17   17  25 1 #Down
            18   18  26 1
            19   20  27 2
            20   14  28 1
            21   14  29 1
            22   25  30 1
            23   26  31 1
            24   26  32 2
            25   27  33 1
            26   28  34 1
            27   28  35 1 #Up
            28   29  36 2
            29   30  37 1
            30   33  38 1
            31   33  39 2
            32   34  40 1 #Down
            33   35  41 1
            34   36  42 1
            35   37  43 1
            36   37  44 2
            37   38  45 1
            38   38  46 1
            39   39  47 1
            40   40  48 1
            41   41  49 1
            42   41  50 2
            43   45  51 1 #Down
            44   48  52 1
            45   51  53 1
            46   52  54 1
            47   52  55 2
            48   53  56 1
            49   56  57 1
            50   56  58 2
            51    5   8 1
            52   17  20 1
            53   34  36 1
            54   42  47 2
            55   45  47 1
            56    1   2 1
            57    1   3 2
            58   34  60 1 #Up
            59    1   4 1
            60    2   5 1
            61    4  59 1
            62    8  61 1 #Down
            63    2   6 1 #Down
            64   42  62 1
            65    3   7 1
            66    3  63 1
            67    4   8 1
            68   38  64 1
///
ENTRY       C06505                      Compound
NAME        Cob(I)yrinate a,c diamide;
            Cob(I)yrinate diamide;
            Cob(I)yrinic acid a,c-diamide
FORMULA     C45H61CoN6O12
MASS        936.3679
REACTION    R05218 R05220
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      1.16.8.1        2.5.1.17
DBLINKS     PubChem: 8736
            ChEBI: 28531
ATOM        64
            1   Z   Co   31.4767  -31.8674
            2   N1y N    30.0424  -30.4974
            3   N2x N    30.0365  -33.3774
            4   N2x N    32.9749  -30.5382
            5   N2x N    32.9399  -33.3425
            6   C1z C    28.7073  -30.7132
            7   C2y C    30.2639  -29.1799
            8   C1y C    28.7073  -33.1792
            9   C2y C    30.2523  -34.7068
            10  C2y C    32.6892  -29.2206
            11  C2y C    34.3158  -30.6723
            12  C2y C    32.7009  -34.6601
            13  C2y C    34.2808  -33.1676
            14  C1z C    28.1010  -29.4947
            15  C1a C    27.3898  -31.0571
            16  C1y C    29.0688  -28.5503
            17  C2y C    31.4883  -28.7193
            18  C1y C    28.0953  -34.3860
            19  C1z C    29.0630  -35.3305
            20  C2y C    31.4883  -35.1731
            21  C1z C    33.8553  -28.5444
            22  C1y C    34.8521  -29.4306
            23  C2x C    34.8171  -31.9141
            24  C1y C    33.8727  -35.3071
            25  C1z C    34.8580  -34.3803
            26  C1b C    26.1244  -29.2730
            27  C1a C    27.9496  -28.1888
            28  C1b C    29.0864  -27.2094
            29  C1a C    31.4824  -27.3551
            30  C1b C    26.7777  -34.6075
            31  C1b C    29.0514  -36.6773
            32  C1a C    30.9813  -38.7486
            33  C1a C    31.4824  -36.5256
            34  C1b C    33.8494  -27.1861
            35  C1a C    31.9192  -25.8205
            36  C1b C    36.2047  -29.4247
            37  C1b C    34.0068  -36.6423
            38  C1a C    36.1580  -34.0305
            39  C1a C    35.3593  -35.6512
            40  C5a C    25.3898  -27.6170
            41  C1b C    27.9320  -26.5215
            42  C6a C    26.3053  -35.8669
            43  C1b C    27.8736  -37.3476
            44  C5a C    35.0154  -26.5039
            45  C1b C    36.8635  -28.2588
            46  C1b C    35.2369  -37.2019
            47  N1a N    23.9089  -27.1912
            48  O5a O    26.0018  -26.6027
            49  C6a C    27.9436  -25.1746
            50  O6a O    24.9820  -36.0826
            51  O6a O    27.1507  -36.8930
            52  C6a C    27.8679  -38.7002
            53  N1a N    35.0095  -25.1572
            54  O5a O    36.1813  -27.1801
            55  C6a C    38.2102  -28.2471
            56  C6a C    35.3652  -38.5370
            57  O6a O    26.7894  -24.4984
            58  O6a O    29.1214  -24.5160
            59  O6a O    26.7077  -39.3707
            60  O6a O    29.0221  -39.3824
            61  O6a O    38.8807  -27.0811
            62  O6a O    38.8924  -29.4190
            63  O6a O    34.2633  -39.3124
            64  O6a O    36.6011  -39.0966
BOND        68
            1     1   2 1
            2     2   6 1
            3     2   7 1
            4     3   8 1
            5     3   9 2
            6     4  10 2
            7     4  11 1
            8     5  12 1
            9     5  13 2
            10    6  14 1
            11    6  15 1 #Down
            12    7  16 1
            13    7  17 2
            14    8  18 1
            15    9  19 1
            16    9  20 1
            17   10  21 1
            18   11  22 1
            19   11  23 2
            20   12  24 1
            21   13  25 1
            22   14  26 1 #Up
            23   14  27 1 #Down
            24   16  28 1 #Down
            25   17  29 1
            26   18  30 1 #Up
            27   19  31 1 #Down
            28   19  32 1 #Up
            29   20  33 1
            30   21  34 1 #Up
            31   21  35 1 #Down
            32   22  36 1 #Down
            33   24  37 1 #Down
            34   25  38 1
            35   25  39 1
            36   26  40 1
            37   28  41 1
            38   30  42 1
            39   31  43 1
            40   34  44 1
            41   36  45 1
            42   37  46 1
            43   40  47 1
            44   40  48 2
            45   41  49 1
            46   42  50 1
            47   42  51 2
            48   43  52 1
            49   44  53 1
            50   44  54 2
            51   45  55 1
            52   46  56 1
            53   49  57 1
            54   49  58 2
            55   52  59 1
            56   52  60 2
            57   55  61 1
            58   55  62 2
            59   56  63 1
            60   56  64 2
            61    6   8 1
            62   10  17 1
            63   12  20 2
            64   13  23 1
            65   14  16 1
            66   18  19 1
            67   21  22 1
            68   24  25 1
///
ENTRY       C06506                      Compound
NAME        Adenosyl cobyrinate a,c diamide;
            Adenosyl cobyrinate diamide;
            Adenosylcob(III)yrinic acid a,c-diamide;
            Adenosylcobyrinic acid a,c-diamide
FORMULA     C55H73CoN11O15
MASS        1186.462
REACTION    R05220 R05225
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      2.5.1.17        6.3.5.10
DBLINKS     PubChem: 8737
            ChEBI: 2482
ATOM        82
            1   Z   Co   28.2000  -31.8930 #+
            2   N1y N    26.8003  -30.5566
            3   N2x N    26.7944  -33.3618
            4   N2x N    29.6516  -30.5968
            5   N2x N    29.6227  -33.3272
            6   C1b C    32.8658  -31.8873
            7   C1z C    25.4983  -30.7697
            8   C2y C    27.0191  -29.2719
            9   C1y C    25.4983  -33.1717
            10  C2y C    27.0076  -34.6636
            11  C2y C    29.3750  -29.3180
            12  C2y C    30.9650  -30.7236
            13  C2y C    29.3865  -34.6175
            14  C2y C    30.9304  -33.1602
            15  C1y C    34.1505  -32.3134
            16  C1z C    24.9051  -29.5773
            17  C1a C    24.2138  -31.1038
            18  C1y C    25.8498  -28.6614
            19  C2y C    28.2115  -28.8284
            20  C1y C    24.8992  -34.3469
            21  C1z C    25.8439  -35.2685
            22  C2y C    28.2115  -35.1130
            23  C1z C    30.5156  -28.6557
            24  C1y C    31.4892  -29.5197
            25  C2x C    31.4488  -31.9391
            26  C1y C    30.5328  -35.2455
            27  C1z C    31.4892  -34.3411
            28  O2x O    35.2276  -31.5358
            29  C1y C    34.5709  -33.5922
            30  C1b C    23.5974  -29.5658
            31  C1a C    24.5595  -28.3042
            32  C1b C    25.8670  -27.3539
            33  C1a C    28.2000  -27.4979
            34  C1b C    23.6148  -34.5657
            35  C1b C    25.8324  -36.5760
            36  C1a C    27.7298  -37.9068
            37  C1a C    28.2000  -36.4320
            38  C1b C    30.5098  -27.3308
            39  C1a C    29.0969  -25.0957
            40  C1b C    32.8025  -29.5140
            41  C1b C    30.6655  -36.5473
            42  C1a C    32.3421  -33.3713
            43  C1a C    31.9788  -35.5796
            44  C1y C    36.3393  -32.3710
            45  C1y C    35.9188  -33.5922
            46  O1a O    34.1331  -34.8768
            47  C5a C    22.9466  -28.4367
            48  C1b C    24.7437  -26.6857
            49  C6a C    23.1539  -35.7927
            50  C1b C    24.6861  -37.2329
            51  C5a C    31.6447  -26.6683
            52  C1b C    33.4477  -28.3734
            53  C1b C    31.8636  -37.0887
            54  N4y N    37.5950  -31.9563
            55  O1a O    36.5640  -34.6982
            56  N1a N    21.6448  -28.4252
            57  O5a O    23.6148  -27.3078
            58  C6a C    24.7553  -25.3837
            59  O6a O    21.8693  -36.0000
            60  O6a O    23.9776  -36.7892
            61  C6a C    24.6804  -38.5519
            62  N1a N    31.6389  -25.3550
            63  O5a O    32.7795  -27.3250
            64  C6a C    34.7610  -28.3677
            65  C6a C    31.9845  -38.3964
            66  C8y C    38.6378  -32.6821
            67  C8x C    38.0674  -30.5968
            68  O6a O    23.6263  -24.7098
            69  O6a O    25.8959  -24.7329
            70  O6a O    23.5456  -39.2029
            71  O6a O    25.8037  -39.2144
            72  O6a O    35.4119  -27.2271
            73  O6a O    35.4234  -29.5025
            74  O6a O    30.9130  -39.1509
            75  O6a O    33.1884  -38.9378
            76  C8y C    39.8417  -31.7951
            77  N5x N    38.7702  -34.0703
            78  N5x N    39.4787  -30.6027
            79  C8y C    41.0685  -32.3365
            80  C8x C    40.0605  -34.6406
            81  N5x N    41.2240  -33.7881
            82  N1a N    42.1515  -31.5301
BOND        89
            1     1   2 1
            2     1   6 1
            3     2   7 1
            4     2   8 1
            5     3   9 1
            6     3  10 2
            7     4  11 2
            8     4  12 1
            9     5  13 1
            10    5  14 2
            11   15   6 1 #Up
            12    7  16 1
            13    7  17 1 #Down
            14    8  18 1
            15    8  19 2
            16    9  20 1
            17   10  21 1
            18   10  22 1
            19   11  23 1
            20   12  24 1
            21   12  25 2
            22   13  26 1
            23   14  27 1
            24   15  28 1
            25   15  29 1
            26   16  30 1 #Up
            27   16  31 1 #Down
            28   18  32 1 #Down
            29   19  33 1
            30   20  34 1 #Up
            31   21  35 1 #Down
            32   21  36 1 #Up
            33   22  37 1
            34   23  38 1 #Up
            35   23  39 1 #Down
            36   24  40 1 #Down
            37   26  41 1 #Down
            38   27  42 1
            39   27  43 1
            40   28  44 1
            41   29  45 1
            42   29  46 1 #Down
            43   30  47 1
            44   32  48 1
            45   34  49 1
            46   35  50 1
            47   38  51 1
            48   40  52 1
            49   41  53 1
            50   44  54 1 #Up
            51   45  55 1 #Down
            52   47  56 1
            53   47  57 2
            54   48  58 1
            55   49  59 1
            56   49  60 2
            57   50  61 1
            58   51  62 1
            59   51  63 2
            60   52  64 1
            61   53  65 1
            62   54  66 1
            63   54  67 1
            64   58  68 1
            65   58  69 2
            66   61  70 1
            67   61  71 2
            68   64  72 1
            69   64  73 2
            70   65  74 1
            71   65  75 2
            72   66  76 2
            73   66  77 1
            74   67  78 2
            75   76  79 1
            76   77  80 2
            77   79  81 2
            78   79  82 1
            79    7   9 1
            80   11  19 1
            81   13  22 2
            82   14  25 1
            83   16  18 1
            84   20  21 1
            85   23  24 1
            86   26  27 1
            87   44  45 1
            88   76  78 1
            89   80  81 1
///
ENTRY       C06507                      Compound
NAME        Adenosyl cobyrinate hexaamide;
            Adenosylcobyric acid
FORMULA     C55H77CoN15O11
MASS        1182.5259
REACTION    R05225 R05226 R06529 R07302
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      3.5.1.90        6.3.1.10        6.3.5.10
DBLINKS     PubChem: 8738
            ChEBI: 2483
ATOM        82
            1   Z   Co   28.2000  -31.8930 #+
            2   N1y N    26.8003  -30.5566
            3   N2x N    26.7944  -33.3618
            4   N2x N    29.6516  -30.5968
            5   N2x N    29.6227  -33.3272
            6   C1b C    32.8658  -31.8873
            7   C1z C    25.4983  -30.7697
            8   C2y C    27.0191  -29.2719
            9   C1y C    25.4983  -33.1717
            10  C2y C    27.0076  -34.6636
            11  C2y C    29.3750  -29.3180
            12  C2y C    30.9650  -30.7236
            13  C2y C    29.3865  -34.6175
            14  C2y C    30.9304  -33.1602
            15  C1y C    34.1505  -32.3134
            16  C1z C    24.9051  -29.5773
            17  C1a C    24.2138  -31.1038
            18  C1y C    25.8498  -28.6614
            19  C2y C    28.2115  -28.8284
            20  C1y C    24.8992  -34.3469
            21  C1z C    25.8439  -35.2685
            22  C2y C    28.2115  -35.1130
            23  C1z C    30.5156  -28.6557
            24  C1y C    31.4892  -29.5197
            25  C2x C    31.4488  -31.9391
            26  C1y C    30.5328  -35.2455
            27  C1z C    31.4892  -34.3411
            28  O2x O    35.2276  -31.5358
            29  C1y C    34.5709  -33.5922
            30  C1b C    23.5974  -29.5658
            31  C1a C    24.5595  -28.3042
            32  C1b C    25.8670  -27.3539
            33  C1a C    28.2000  -27.4979
            34  C1b C    23.6148  -34.5657
            35  C1b C    25.8324  -36.5760
            36  C1a C    27.7298  -37.9768
            37  C1a C    28.2000  -36.4320
            38  C1b C    30.5098  -27.3308
            39  C1a C    28.6769  -25.6557
            40  C1b C    32.8025  -29.5140
            41  C1b C    30.6655  -36.5473
            42  C1a C    32.4821  -33.2313
            43  C1a C    31.9788  -35.5796
            44  C1y C    36.3393  -32.3710
            45  C1y C    35.9188  -33.5922
            46  O1a O    34.1331  -34.8768
            47  C5a C    22.9466  -28.4367
            48  C1b C    24.7437  -26.6857
            49  C5a C    23.1539  -35.7927
            50  C1b C    24.6861  -37.2329
            51  C5a C    31.6447  -26.6683
            52  C1b C    33.4477  -28.3734
            53  C1b C    31.8636  -37.0887
            54  N4y N    37.5950  -31.9563
            55  O1a O    36.5640  -34.6982
            56  N1a N    21.6448  -28.4252
            57  O5a O    23.6148  -27.3078
            58  C5a C    24.7553  -25.3837
            59  N1a N    21.8693  -36.0000
            60  O5a O    23.9776  -36.7892
            61  C6a C    24.6804  -38.5519
            62  N1a N    31.6389  -25.3550
            63  O5a O    32.7795  -27.3250
            64  C5a C    34.7610  -28.3677
            65  C5a C    31.9845  -38.3964
            66  C8y C    38.6378  -32.6821
            67  C8x C    38.0674  -30.5968
            68  N1a N    23.6263  -24.7098
            69  O5a O    25.8959  -24.7329
            70  O6a O    23.5456  -39.2029
            71  O6a O    25.8037  -39.2144
            72  N1a N    35.4119  -27.2271
            73  O5a O    35.4234  -29.5025
            74  N1a N    30.9130  -39.1509
            75  O5a O    33.1884  -38.9378
            76  C8y C    39.8417  -31.7951
            77  N5x N    38.7702  -34.0703
            78  N5x N    39.4787  -30.6027
            79  C8y C    41.0685  -32.3365
            80  C8x C    40.0605  -34.6406
            81  N5x N    41.2240  -33.7881
            82  N1a N    42.1515  -31.5301
BOND        89
            1     1   2 1
            2     1   6 1
            3     2   7 1
            4     2   8 1
            5     3   9 1
            6     3  10 2
            7     4  11 2
            8     4  12 1
            9     5  13 1
            10    5  14 2
            11   15   6 1 #Up
            12    7  16 1
            13    7  17 1 #Down
            14    8  18 1
            15    8  19 2
            16    9  20 1
            17   10  21 1
            18   10  22 1
            19   11  23 1
            20   12  24 1
            21   12  25 2
            22   13  26 1
            23   14  27 1
            24   15  28 1
            25   15  29 1
            26   16  30 1 #Up
            27   16  31 1 #Down
            28   18  32 1 #Down
            29   19  33 1
            30   20  34 1 #Up
            31   21  35 1 #Down
            32   21  36 1 #Up
            33   22  37 1
            34   23  38 1 #Up
            35   23  39 1 #Down
            36   24  40 1 #Down
            37   26  41 1 #Down
            38   27  42 1
            39   27  43 1
            40   28  44 1
            41   29  45 1
            42   29  46 1 #Down
            43   30  47 1
            44   32  48 1
            45   34  49 1
            46   35  50 1
            47   38  51 1
            48   40  52 1
            49   41  53 1
            50   44  54 1 #Up
            51   45  55 1 #Down
            52   47  56 1
            53   47  57 2
            54   48  58 1
            55   49  59 1
            56   49  60 2
            57   50  61 1
            58   51  62 1
            59   51  63 2
            60   52  64 1
            61   53  65 1
            62   54  66 1
            63   54  67 1
            64   58  68 1
            65   58  69 2
            66   61  70 1
            67   61  71 2
            68   64  72 1
            69   64  73 2
            70   65  74 1
            71   65  75 2
            72   66  76 2
            73   66  77 1
            74   67  78 2
            75   76  79 1
            76   77  80 2
            77   79  81 2
            78   79  82 1
            79    7   9 1
            80   11  19 1
            81   13  22 2
            82   14  25 1
            83   16  18 1
            84   20  21 1
            85   23  24 1
            86   26  27 1
            87   44  45 1
            88   76  78 1
            89   80  81 1
///
ENTRY       C06508                      Compound
NAME        Adenosyl cobinamide
FORMULA     C58H84CoN16O11
MASS        1239.5837
REACTION    R05221 R05226 R06558 R07268 R07302
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      2.5.1.17        2.7.1.156       3.5.1.90        6.3.1.10
DBLINKS     PubChem: 8739
            ChEBI: 2480
ATOM        86
            1   Z   Co   24.2835  -19.5623 #+
            2   N1y N    22.8865  -18.2263
            3   N2x N    22.8805  -21.0385
            4   N2x N    25.7475  -18.2689
            5   N2x N    25.7109  -21.0019
            6   C1b C    28.9622  -18.9961
            7   C1z C    21.5873  -18.4398
            8   C2y C    23.1062  -16.9453
            9   C1y C    21.5873  -20.8494
            10  C2y C    23.0940  -22.3377
            11  C2y C    25.4669  -16.9818
            12  C2y C    27.0529  -18.3910
            13  C2y C    25.4792  -22.2888
            14  C2y C    27.0224  -20.8310
            15  C1y C    30.2493  -19.9891
            16  C1z C    20.9894  -17.2503
            17  C1a C    20.3002  -18.7752
            18  C1y C    21.9349  -16.3292
            19  C2y C    24.2957  -16.4939
            20  C1y C    20.9894  -22.0205
            21  C1z C    21.9349  -22.9416
            22  C2y C    24.2957  -22.7953
            23  C1z C    26.6076  -16.3230
            24  C1y C    27.5836  -17.1893
            25  C2x C    27.5470  -19.6111
            26  C1y C    26.6258  -22.9172
            27  C1z C    27.5898  -22.0145
            28  O2x O    31.3291  -19.2023
            29  C1y C    30.6703  -21.2640
            30  C1b C    18.6340  -17.3781
            31  C1a C    20.6418  -15.9754
            32  C1b C    21.9593  -15.0177
            33  C1a C    24.2897  -15.1641
            34  C1b C    19.7024  -22.2402
            35  C1b C    21.9227  -24.2531
            36  C1a C    23.7454  -25.7910
            37  C1a C    24.2897  -24.1129
            38  C1b C    26.6016  -14.9994
            39  C1a C    24.9827  -13.6076
            40  C1b C    28.9011  -17.1831
            41  C1b C    26.7601  -24.2287
            42  C1a C    28.7885  -20.9789
            43  C1a C    28.0777  -23.2588
            44  C1y C    32.4393  -20.0379
            45  C1y C    32.0245  -21.2640
            46  O1a O    30.2311  -22.5512
            47  C5a C    17.5613  -16.1035
            48  C1b C    20.8309  -14.3527
            49  C5a C    19.2448  -23.4663
            50  C1b C    20.7699  -24.9119
            51  C5a C    27.7361  -14.3345
            52  C1b C    29.5479  -16.0424
            53  C1b C    27.9558  -24.7716
            54  N4y N    33.6959  -19.6293
            55  O1a O    32.6649  -22.3743
            56  N1a N    16.1859  -16.0973
            57  O5a O    18.0224  -14.9110
            58  C5a C    20.8431  -13.0413
            59  N1a N    17.9516  -23.6736
            60  O5a O    20.0683  -24.4727
            61  C5a C    20.7637  -26.2295
            62  N1a N    27.7300  -13.0229
            63  O5a O    28.8769  -14.9932
            64  C5a C    30.8593  -16.0364
            65  C5a C    28.0777  -26.0770
            66  C8y C    34.7391  -20.3491
            67  C8x C    34.1655  -18.2689
            68  N1a N    19.7145  -12.3703
            69  O5a O    21.9899  -12.3946
            70  N1b N    19.6352  -26.8823
            71  O5a O    21.8923  -26.8945
            72  N1a N    31.5120  -14.8956
            73  O5a O    31.5242  -17.1771
            74  N1a N    27.0102  -26.8274
            75  O5a O    29.2916  -26.6199
            76  C8y C    35.9468  -19.4706
            77  N5x N    34.8671  -21.7399
            78  N5x N    35.5808  -18.2751
            79  C1b C    19.6352  -28.2426
            80  C8y C    37.1729  -20.0135
            81  C8x C    36.1665  -22.3132
            82  C1c C    18.4519  -28.9318
            83  N5x N    37.3315  -21.4593
            84  N1a N    38.2527  -19.2084
            85  C1a C    17.2807  -28.2486
            86  O1a O    18.4519  -30.2860
BOND        93
            1     1   2 1
            2     1   6 1
            3     2   7 1
            4     2   8 1
            5     3   9 1
            6     3  10 2
            7     4  11 2
            8     4  12 1
            9     5  13 1
            10    5  14 2
            11   15   6 1 #Up
            12    7  16 1
            13    7  17 1 #Down
            14    8  18 1
            15    8  19 2
            16    9  20 1
            17   10  21 1
            18   10  22 1
            19   11  23 1
            20   12  24 1
            21   12  25 2
            22   13  26 1
            23   14  27 1
            24   15  28 1
            25   15  29 1
            26   16  30 1 #Up
            27   16  31 1 #Down
            28   18  32 1 #Down
            29   19  33 1
            30   20  34 1 #Up
            31   21  35 1 #Down
            32   21  36 1 #Up
            33   22  37 1
            34   23  38 1 #Up
            35   23  39 1 #Down
            36   24  40 1 #Down
            37   26  41 1 #Down
            38   27  42 1
            39   27  43 1
            40   28  44 1
            41   29  45 1
            42   29  46 1 #Down
            43   30  47 1
            44   32  48 1
            45   34  49 1
            46   35  50 1
            47   38  51 1
            48   40  52 1
            49   41  53 1
            50   44  54 1 #Up
            51   45  55 1 #Down
            52   47  56 1
            53   47  57 2
            54   48  58 1
            55   49  59 1
            56   49  60 2
            57   50  61 1
            58   51  62 1
            59   51  63 2
            60   52  64 1
            61   53  65 1
            62   54  66 1
            63   54  67 1
            64   58  68 1
            65   58  69 2
            66   61  70 1
            67   61  71 2
            68   64  72 1
            69   64  73 2
            70   65  74 1
            71   65  75 2
            72   66  76 2
            73   66  77 1
            74   67  78 2
            75   70  79 1
            76   76  80 1
            77   77  81 2
            78   79  82 1
            79   80  83 2
            80   80  84 1
            81   82  85 1 #Down
            82   82  86 1
            83    7   9 1
            84   11  19 1
            85   13  22 2
            86   14  25 1
            87   16  18 1
            88   20  21 1
            89   23  24 1
            90   26  27 1
            91   44  45 1
            92   76  78 1
            93   81  83 1
///
ENTRY       C06509                      Compound
NAME        Adenosyl cobinamide phosphate
FORMULA     C58H85CoN16O14P
MASS        1319.5501
REACTION    R05221 R05222 R06529 R06558
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.1.156       2.7.7.62        6.3.1.10
DBLINKS     PubChem: 8740
            ChEBI: 2481
ATOM        90
            1   N1y N    23.0109  -17.3081
            2   N2x N    23.0109  -20.1215
            3   N2x N    25.8721  -17.3490
            4   N2x N    25.8448  -20.0806
            5   C1z C    21.7165  -17.5193
            6   C2y C    23.2357  -16.0274
            7   C1y C    21.7165  -19.9308
            8   C2y C    23.2290  -21.4158
            9   C2y C    25.5997  -16.0613
            10  C2y C    27.1868  -17.4715
            11  C2y C    25.6064  -21.3680
            12  C2y C    27.1528  -19.9103
            13  C1z C    21.1172  -16.3340
            14  C1a C    20.4291  -17.8599
            15  C1y C    22.0640  -15.4074
            16  C2y C    24.4280  -15.5710
            17  C1y C    21.1172  -21.1025
            18  C1z C    22.0640  -22.0221
            19  C2y C    24.4280  -21.8722
            20  C1z C    26.7372  -15.4005
            21  C1y C    27.7113  -16.2725
            22  C2x C    27.6773  -18.6910
            23  C1y C    26.7508  -21.9949
            24  C1z C    27.7182  -21.0956
            25  C1b C    19.8092  -16.3203
            26  C1a C    20.7697  -15.0532
            27  C1b C    22.0913  -14.0927
            28  C1a C    24.4210  -14.2425
            29  C1b C    19.8297  -21.3204
            30  C1b C    22.0504  -23.3299
            31  C1a C    23.7306  -24.1691
            32  C1a C    24.4210  -23.1938
            33  C1b C    26.7305  -14.0791
            34  C1a C    24.7633  -12.8969
            35  C1b C    29.0260  -16.2658
            36  C1b C    26.8871  -23.3096
            37  C1a C    28.6353  -20.1317
            38  C1a C    28.2018  -22.3355
            39  C5a C    19.1552  -15.1826
            40  C1b C    20.9605  -13.4319
            41  C5a C    19.3731  -22.5466
            42  C1b C    20.8991  -23.9908
            43  C5a C    27.8680  -13.4116
            44  C1b C    29.6732  -15.1214
            45  C1b C    28.0861  -23.8477
            46  N1a N    17.8542  -15.1759
            47  O5a O    19.8297  -14.0585
            48  C5a C    20.9741  -12.1172
            49  N1a N    18.0790  -22.7509
            50  O5a O    20.1975  -23.5480
            51  C5a C    20.9623  -25.3055
            52  N1a N    27.8612  -12.1036
            53  O5a O    29.0057  -14.0722
            54  C5a C    30.9879  -15.1145
            55  C5a C    28.2085  -25.1557
            56  N1a N    19.8433  -11.4564
            57  O5a O    22.1186  -11.4767
            58  N1b N    19.7615  -25.9663
            59  O5a O    22.0231  -25.9732
            60  N1a N    31.6420  -13.9770
            61  O5a O    31.6557  -16.2589
            62  N1a N    27.1392  -25.9118
            63  O5a O    29.4144  -25.7006
            64  C1b C    19.7615  -27.3219
            65  C1c C    18.5829  -28.0100
            66  O2b O    18.5829  -29.3656
            67  C1a C    17.4112  -27.3219
            68  P1b P    17.3773  -30.0673
            69  O1c O    18.2173  -31.2538
            70  O1c O    16.3747  -29.0856
            71  O1c O    16.0395  -30.9151
            72  Z   Co   24.4143  -18.6432 #+
            73  C1b C    29.0875  -18.6365
            74  C1y C    30.3749  -19.0656
            75  O2x O    31.4581  -18.2823
            76  C1y C    30.7973  -20.3463
            77  C1y C    32.5684  -19.1201
            78  C1y C    32.1529  -20.3463
            79  O1a O    30.3613  -21.6338
            80  N4y N    33.8288  -18.7113
            81  O1a O    32.7932  -21.4567
            82  C8y C    34.8711  -19.4334
            83  C8x C    34.2987  -17.3490
            84  C8y C    36.0767  -18.5480
            85  N5x N    34.9935  -20.8232
            86  N5x N    35.7089  -17.3557
            87  C8y C    37.3029  -19.0928
            88  C8x C    36.2948  -21.3953
            89  N5x N    37.4596  -20.5369
            90  N1a N    38.3792  -18.2823
BOND        97
            1     1   5 1
            2     1   6 1
            3     2   7 1
            4     2   8 2
            5     3   9 2
            6     3  10 1
            7     4  11 1
            8     4  12 2
            9     5  13 1
            10    5  14 1 #Down
            11    6  15 1
            12    6  16 2
            13    7  17 1
            14    8  18 1
            15    8  19 1
            16    9  20 1
            17   10  21 1
            18   10  22 2
            19   11  23 1
            20   12  24 1
            21   13  25 1 #Up
            22   13  26 1 #Down
            23   15  27 1 #Down
            24   16  28 1
            25   17  29 1 #Up
            26   18  30 1 #Down
            27   18  31 1 #Up
            28   19  32 1
            29   20  33 1 #Up
            30   20  34 1 #Down
            31   21  35 1 #Down
            32   23  36 1 #Down
            33   24  37 1
            34   24  38 1
            35   25  39 1
            36   27  40 1
            37   29  41 1
            38   30  42 1
            39   33  43 1
            40   35  44 1
            41   36  45 1
            42   39  46 1
            43   39  47 2
            44   40  48 1
            45   41  49 1
            46   41  50 2
            47   42  51 1
            48   43  52 1
            49   43  53 2
            50   44  54 1
            51   45  55 1
            52   48  56 1
            53   48  57 2
            54   51  58 1
            55   51  59 2
            56   54  60 1
            57   54  61 2
            58   55  62 1
            59   55  63 2
            60   58  64 1
            61   64  65 1
            62   65  66 1
            63   65  67 1 #Down
            64   66  68 1
            65   68  69 1
            66   68  70 1
            67   68  71 2
            68    5   7 1
            69    9  16 1
            70   11  19 2
            71   12  22 1
            72   13  15 1
            73   17  18 1
            74   20  21 1
            75   23  24 1
            76   72  73 1
            77   74  73 1 #Up
            78   74  75 1
            79   74  76 1
            80   75  77 1
            81   76  78 1
            82   76  79 1 #Down
            83   77  80 1 #Up
            84   78  81 1 #Down
            85   80  82 1
            86   80  83 1
            87   82  84 2
            88   82  85 1
            89   83  86 2
            90   84  87 1
            91   85  88 2
            92   87  89 2
            93   87  90 1
            94   77  78 1
            95   84  86 1
            96   88  89 1
            97    1  72 1
///
ENTRY       C06510                      Compound
NAME        Adenosine-GDP-cobinamide;
            Adenosylcobinamide-GDP
FORMULA     C68H97CoN21O21P2
MASS        1664.5975
REACTION    R05222 R05223
PATHWAY     ko00860  Porphyrin and chlorophyll metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.7.62        2.7.8.26
DBLINKS     PubChem: 8741
            ChEBI: 2479
ATOM        113
            1   Z   Co   24.2088  -16.9030 #+
            2   N1y N    22.8049  -15.5627
            3   N2x N    22.8049  -18.3779
            4   N2x N    25.6678  -15.6103
            5   N2x N    25.6363  -18.3384
            6   C1b C    28.8798  -16.4750
            7   C1z C    21.5044  -15.7768
            8   C2y C    23.0271  -14.2858
            9   C1y C    21.5044  -18.1877
            10  C2y C    23.0190  -19.6707
            11  C2y C    25.3904  -14.3175
            12  C2y C    26.9764  -15.7292
            13  C2y C    25.3982  -19.6231
            14  C2y C    26.9447  -18.1719
            15  C1y C    30.1645  -17.3232
            16  C1z C    20.9096  -14.5873
            17  C1a C    20.2197  -16.1179
            18  C1y C    21.8613  -13.6674
            19  C2y C    24.2166  -13.8339
            20  C1y C    20.9096  -19.3535
            21  C1z C    21.8532  -20.2813
            22  C2y C    24.2166  -20.1307
            23  C1z C    26.5245  -13.6593
            24  C1y C    27.5079  -14.5317
            25  C2x C    27.4681  -16.9426
            26  C1y C    26.5404  -20.2576
            27  C1z C    27.5079  -19.3535
            28  O2x O    31.2431  -16.5461
            29  C1y C    30.5927  -18.6079
            30  C1b C    19.6010  -14.5793
            31  C1a C    20.5607  -13.3104
            32  C1b C    21.8772  -12.3509
            33  C1a C    24.2088  -12.5016
            34  C1b C    19.6249  -19.5835
            35  C1b C    21.8374  -21.5899
            36  C1a C    23.5264  -22.7065
            37  C1a C    24.2088  -21.4471
            38  C1b C    26.5245  -12.3429
            39  C1a C    24.8354  -11.0863
            40  C1b C    28.8163  -14.5238
            41  C1b C    26.6830  -21.5662
            42  C1a C    28.3567  -18.3205
            43  C1a C    27.9916  -20.5906
            44  C1y C    32.3613  -17.3789
            45  C1y C    31.9409  -18.6079
            46  O1a O    30.1486  -19.8929
            47  C5a C    18.9508  -13.4452
            48  C1b C    20.7509  -11.6927
            49  C5a C    19.1649  -20.8048
            50  C1b C    20.6955  -22.2482
            51  C5a C    27.6586  -11.6768
            52  C1b C    29.4667  -13.3817
            53  C1b C    27.8727  -22.1053
            54  N4y N    33.6143  -16.9665
            55  O1a O    32.5832  -19.7105
            56  N1a N    17.6500  -13.4374
            57  O5a O    19.6169  -12.3192
            58  C5a C    20.7668  -10.3760
            59  N1a N    17.8722  -21.0111
            60  O5a O    19.9897  -21.8121
            61  C5a C    20.6874  -23.5646
            62  N1a N    27.6505  -10.3602
            63  O5a O    28.7926  -12.3351
            64  C5a C    30.7751  -13.3739
            65  C5a C    27.9994  -23.4140
            66  C8y C    34.6612  -17.6880
            67  C8x C    34.0823  -15.6025
            68  N1a N    19.6327   -9.7100
            69  O5a O    21.9089   -9.7337
            70  N1b N    19.5534  -24.2228
            71  O5a O    21.8137  -24.2309
            72  N1a N    31.4333  -12.2318
            73  O5a O    31.4414  -14.5158
            74  N1a N    26.9288  -24.1674
            75  O5a O    29.2050  -23.9533
            76  C8y C    35.8665  -16.8078
            77  N5x N    34.7881  -19.0760
            78  N5x N    35.5018  -15.6103
            79  C1b C    19.5534  -25.5790
            80  C8y C    37.0880  -17.3471
            81  C8x C    36.0887  -19.6548
            82  C1c C    18.3717  -26.2690
            83  N5x N    37.2545  -18.7984
            84  N1a N    38.1744  -16.5461
            85  O2b O    18.3717  -27.6250
            86  C1a C    17.1981  -25.5790
            87  P1b P    17.1664  -28.3230
            88  O2c O    17.6564  -29.4466
            89  O1c O    16.2410  -27.2050
            90  O1c O    16.1829  -29.3064
            91  P1b P    18.4417  -30.4946
            92  O2b O    19.5851  -29.7266
            93  O1c O    19.3517  -31.6804
            94  O1c O    17.3883  -31.4080
            95  C1b C    20.6161  -28.7908
            96  C1y C    21.9485  -29.2271
            97  O2x O    23.0508  -28.4341
            98  C1y C    22.3767  -30.5435
            99  C1y C    24.1929  -29.2825
            100 C1y C    23.7647  -30.5435
            101 O1a O    21.9326  -31.8600
            102 N4y N    25.4854  -28.8623
            103 O1a O    24.5735  -31.6776
            104 C8y C    26.5482  -29.6077
            105 C8x C    25.9613  -27.4665
            106 C8y C    27.7853  -28.6958
            107 N5x N    26.6830  -31.0272
            108 N5x N    27.4127  -27.4744
            109 C8y C    29.0463  -29.2508
            110 C8y C    28.0153  -31.6141
            111 N4x N    29.3450  -30.8118
            112 O5x O    30.1567  -28.4260
            113 N1a N    28.1661  -33.0721
BOND        123
            1     1   2 1
            2     1   6 1
            3     2   7 1
            4     2   8 1
            5     3   9 1
            6     3  10 2
            7     4  11 2
            8     4  12 1
            9     5  13 1
            10    5  14 2
            11   15   6 1 #Up
            12    7  16 1
            13    7  17 1 #Down
            14    8  18 1
            15    8  19 2
            16    9  20 1
            17   10  21 1
            18   10  22 1
            19   11  23 1
            20   12  24 1
            21   12  25 2
            22   13  26 1
            23   14  27 1
            24   15  28 1
            25   15  29 1
            26   16  30 1 #Up
            27   16  31 1 #Down
            28   18  32 1 #Down
            29   19  33 1
            30   20  34 1 #Up
            31   21  35 1 #Down
            32   21  36 1 #Up
            33   22  37 1
            34   23  38 1 #Up
            35   23  39 1 #Down
            36   24  40 1 #Down
            37   26  41 1 #Down
            38   27  42 1
            39   27  43 1
            40   28  44 1
            41   29  45 1
            42   29  46 1 #Down
            43   30  47 1
            44   32  48 1
            45   34  49 1
            46   35  50 1
            47   38  51 1
            48   40  52 1
            49   41  53 1
            50   44  54 1 #Up
            51   45  55 1 #Down
            52   47  56 1
            53   47  57 2
            54   48  58 1
            55   49  59 1
            56   49  60 2
            57   50  61 1
            58   51  62 1
            59   51  63 2
            60   52  64 1
            61   53  65 1
            62   54  66 1
            63   54  67 1
            64   58  68 1
            65   58  69 2
            66   61  70 1
            67   61  71 2
            68   64  72 1
            69   64  73 2
            70   65  74 1
            71   65  75 2
            72   66  76 2
            73   66  77 1
            74   67  78 2
            75   70  79 1
            76   76  80 1
            77   77  81 2
            78   79  82 1
            79   80  83 2
            80   80  84 1
            81   82  85 1
            82   82  86 1 #Down
            83   85  87 1
            84   87  88 1
            85   87  89 1
            86   87  90 2
            87   88  91 1
            88   91  92 1
            89   91  93 1
            90   91  94 2
            91   92  95 1
            92   96  95 1 #Up
            93   96  97 1
            94   96  98 1
            95   97  99 1
            96   98 100 1
            97   98 101 1 #Down
            98   99 102 1 #Up
            99  100 103 1 #Down
            100 102 104 1
            101 102 105 1
            102 104 106 2
            103 104 107 1
            104 105 108 2
            105 106 109 1
            106 107 110 2
            107 109 111 1
            108 109 112 2
            109 110 113 1
            110   7   9 1
            111  11  19 1
            112  13  22 2
            113  14  25 1
            114  16  18 1
            115  20  21 1
            116  23  24 1
            117  26  27 1
            118  44  45 1
            119  76  78 1
            120  81  83 1
            121  99 100 1
            122 106 108 1
            123 110 111 1
///
ENTRY       C06511                      Compound
NAME        Guattegaumerine
FORMULA     C36H40N2O6
MASS        596.2886
REMARK
REACTION    R05215
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
ENZYME      1.14.21.3
DBLINKS     CAS: 21446-35-5
            PubChem: 8742
            ChEBI: 5568
            KNApSAcK: C00025616
            3DMET: B02039
            NIKKAJI: J2.403.102K
ATOM        44
            1   C8y C    -3.4103   -1.9552
            2   C1y C    -2.7310   -1.5621
            3   C8y C    -3.4138   -2.7414
            4   C8x C    -4.0931   -1.5586
            5   C1b C    -2.7276   -0.7724
            6   N1y N    -2.0483   -1.9586
            7   C8x C    -4.0931   -3.1379
            8   C1x C    -2.7379   -3.1414
            9   C8y C    -4.7759   -1.9552
            10  C8y C    -2.0448   -0.3862
            11  C1x C    -2.0655   -2.7414
            12  C1a C    -1.3655   -1.5759
            13  C8y C    -4.7759   -2.7414
            14  O1a O    -5.4586   -1.5586
            15  C8x C    -1.3655   -0.7828
            16  C8x C    -2.0414    0.4034
            17  O2a O    -5.4586   -3.1379
            18  C8y C    -0.6793   -0.3897
            19  C8x C    -1.3586    0.7966
            20  C1a C    -6.1379   -2.7483
            21  O2a O    -0.0034   -0.7862
            22  C8y C    -0.6759    0.3966
            23  C8y C     0.6759   -0.3966
            24  O1a O     0.0034    0.7862
            25  C8x C     0.6793    0.3897
            26  C8x C     1.3586   -0.7966
            27  C8x C     1.3655    0.7828
            28  C8x C     2.0414   -0.4034
            29  C8y C     2.0448    0.3862
            30  C1b C     2.7276    0.7724
            31  C1y C     2.7310    1.5621
            32  C8y C     3.4103    1.9552
            33  N1y N     2.0517    1.9586
            34  C8y C     3.4138    2.7414
            35  C8x C     4.0931    1.5586
            36  C1x C     2.0655    2.7414
            37  C1a C     1.3655    1.5759
            38  C8x C     4.0931    3.1379
            39  C1x C     2.7379    3.1414
            40  C8y C     4.7759    1.9552
            41  C8y C     4.7759    2.7414
            42  O1a O     5.4586    1.5586
            43  O2a O     5.4586    3.1379
            44  C1a C     6.1379    2.7483
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   21  23 1
            23   22  24 1
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 2
            28   27  29 2
            29   29  30 1
            30   31  30 1 #Up
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   33  37 1
            37   34  38 2
            38   34  39 1
            39   35  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43   43  44 1
            44    8  11 1
            45    9  13 2
            46   19  22 1
            47   28  29 1
            48   36  39 1
            49   40  41 2
///
ENTRY       C06512                      Compound
NAME        2'-Norberbamunine
FORMULA     C35H38N2O6
MASS        582.273
REMARK
REACTION    R05210
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
ENZYME      1.14.21.3
DBLINKS     PubChem: 8743
            3DMET: B02040
            NIKKAJI: J2.392.460I
ATOM        43
            1   C8y C    -3.3793   -1.9172
            2   C1y C    -2.7000   -1.5241
            3   C8y C    -3.3828   -2.7034
            4   C8x C    -4.0586   -1.5207
            5   C1b C    -2.6966   -0.7379
            6   N1y N    -2.0172   -1.9241
            7   C8x C    -4.0586   -3.1000
            8   C1x C    -2.7069   -3.1034
            9   C8y C    -4.7448   -1.9172
            10  C8y C    -2.0103   -0.3483
            11  C1x C    -2.0345   -2.7034
            12  C1a C    -1.3345   -1.5414
            13  C8y C    -4.7448   -2.7034
            14  O1a O    -5.4276   -1.5207
            15  C8x C    -1.3345   -0.7483
            16  C8x C    -2.0103    0.4379
            17  O2a O    -5.4276   -3.1000
            18  C8y C    -0.6483   -0.3552
            19  C8x C    -1.3276    0.8310
            20  C1a C    -6.1069   -2.7103
            21  O2a O     0.0276   -0.7483
            22  C8y C    -0.6448    0.4345
            23  C8y C     0.7103   -0.3586
            24  O1a O     0.0345    0.8207
            25  C8x C     0.7138    0.4276
            26  C8x C     1.3897   -0.7586
            27  C8x C     1.3966    0.8207
            28  C8x C     2.0759   -0.3655
            29  C8y C     2.0759    0.4207
            30  C1b C     2.7586    0.8103
            31  C1y C     2.7621    1.5966
            32  C8y C     3.4414    1.9897
            33  N1x N     2.0828    1.9966
            34  C8y C     3.4448    2.7793
            35  C8x C     4.1241    1.5966
            36  C1x C     2.0966    2.7793
            37  C8x C     4.1241    3.1759
            38  C1x C     2.7690    3.1759
            39  C8y C     4.8069    1.9897
            40  C8y C     4.8069    2.7793
            41  O1a O     5.4897    1.5931
            42  O2a O     5.4897    3.1759
            43  C1a C     6.1690    2.7828
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   21  23 1
            23   22  24 1
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 2
            28   27  29 2
            29   29  30 1
            30   31  30 1 #Down
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   34  37 2
            37   34  38 1
            38   35  39 1
            39   37  40 1
            40   39  41 1
            41   40  42 1
            42   42  43 1
            43    8  11 1
            44    9  13 2
            45   19  22 1
            46   28  29 1
            47   36  38 1
            48   39  40 2
///
ENTRY       C06513                      Compound
NAME        Obamegine;
            (+)-Obamegine
FORMULA     C36H38N2O6
MASS        594.273
DBLINKS     CAS: 479-37-8
            PubChem: 8744
            KNApSAcK: C00025981
            3DMET: B02041
            NIKKAJI: J12.356K
ATOM        44
            1   C8y C    -0.1138    2.1828
            2   C8y C     0.6034    1.7655
            3   C1y C    -0.8310    1.7690
            4   C8y C    -0.1103    3.0103
            5   O2x O    -0.2310   -0.2448
            6   C8y C     1.3241    2.1828
            7   C1x C    -0.8345    0.9414
            8   N1y N    -1.5483    2.1897
            9   C8x C     0.6034    3.4276
            10  C1x C    -0.8241    3.4310
            11  C8y C     0.5069   -0.6207
            12  C8y C     1.3241    3.0103
            13  O1a O     2.0414    1.7655
            14  C8y C    -1.5517    0.5310
            15  C1x C    -1.5310    3.0103
            16  C1a C    -2.2655    1.7862
            17  C8x C     0.5483   -1.4517
            18  C8y C     1.2034   -0.1690
            19  O2a O     2.0414    3.4276
            20  C8x C    -1.5517   -0.2966
            21  C8x C    -2.2655    0.9517
            22  C8y C     1.2897   -1.8241
            23  C8x C     1.9448   -0.5483
            24  O2a O     1.1621    0.6621
            25  C1a C     2.7552    3.0172
            26  C8y C    -2.2724   -0.7103
            27  C8x C    -2.9862    0.5379
            28  C1y C     1.3310   -2.6517
            29  C8y C     1.9828   -1.3724
            30  C1a C     1.8586    1.1069
            31  O2x O    -2.2759   -1.5379
            32  C8y C    -2.9897   -0.2931
            33  C1x C     0.6345   -3.1069
            34  N1y N     2.0724   -3.0241
            35  C1x C     2.7207   -1.7414
            36  C8y C    -1.5517   -1.9345
            37  O1a O    -3.7034   -0.7000
            38  C8y C    -0.1000   -2.7310
            39  C1x C     2.7552   -2.5655
            40  C1a C     2.1241   -3.8483
            41  C8x C    -0.8414   -1.5035
            42  C8x C    -1.5345   -2.7655
            43  C8x C    -0.1138   -1.9000
            44  C8x C    -0.8069   -3.1621
BOND        50
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   14  21 2
            21   17  22 2
            22   18  23 1
            23   18  24 1
            24   19  25 1
            25   20  26 2
            26   21  27 1
            27   22  28 1
            28   22  29 1
            29   24  30 1
            30   26  31 1
            31   26  32 1
            32   28  33 1 #Up
            33   28  34 1
            34   29  35 1
            35   31  36 1
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 1
            40   36  41 2
            41   36  42 1
            42   38  43 2
            43   38  44 1
            44    9  12 1
            45   10  15 1
            46   23  29 2
            47   27  32 2
            48   35  39 1
            49   41  43 1
            50   42  44 2
///
ENTRY       C06514                      Compound
NAME        Aromoline
FORMULA     C36H38N2O6
MASS        594.273
DBLINKS     PubChem: 8745
            KNApSAcK: C00001811
            3DMET: B02042
            NIKKAJI: J22.557F
ATOM        44
            1   C1x C    23.0184  -25.0197
            2   N1y N    23.0184  -26.3858
            3   C1y C    24.2014  -27.0688
            4   C8y C    25.3845  -26.3858
            5   C8y C    25.3845  -25.0197
            6   C1x C    24.2014  -24.3366
            7   C8x C    26.5676  -27.0688
            8   C8y C    27.7506  -26.3858
            9   C8y C    27.7506  -25.0197
            10  C8x C    26.5676  -24.3366
            11  C1x C    24.2014  -28.3884
            12  C8y C    25.5743  -29.4349
            13  C8x C    24.3913  -30.1180
            14  C8x C    24.3913  -31.4841
            15  C8y C    25.5743  -32.1671
            16  C8y C    26.7573  -31.4841
            17  C8x C    26.7573  -30.1180
            18  O1a O    25.5747  -33.5575
            19  O2x O    27.9404  -32.1671
            20  C8y C    29.1148  -31.4892
            21  C8x C    30.2981  -32.1727
            22  C8x C    31.4812  -31.4897
            23  C8y C    31.4813  -30.1236
            24  C8x C    30.2981  -29.4403
            25  C8x C    29.1150  -30.1232
            26  C1a C    21.8354  -27.0688
            27  C1x C    32.9306  -29.7017
            28  C1y C    33.5454  -28.5938
            29  N1y N    34.9032  -28.5937
            30  C1x C    35.5861  -27.4106
            31  C1x C    34.9030  -26.2275
            32  C8y C    33.5453  -26.2276
            33  C8y C    32.8623  -27.4108
            34  C8y C    32.8621  -25.0447
            35  C8y C    31.4961  -25.0448
            36  C8y C    30.8131  -26.2278
            37  C8x C    31.4963  -27.4109
            38  O2x O    29.2629  -27.2834
            39  C1a C    35.2568  -29.9132
            40  O1a O    30.8030  -23.8446
            41  O2a O    33.5510  -23.8515
            42  C1a C    34.9032  -23.8516
            43  O2a O    28.9192  -24.3449
            44  C1a C    28.2361  -23.1619
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    3  11 1
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21   16  19 1
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   20  25 1
            29    2  26 1
            30   23  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   28  33 1
            38   32  34 2
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   33  37 2
            43    8  38 1
            44   36  38 1
            45   29  39 1
            46   35  40 1
            47   34  41 1
            48   41  42 1
            49    9  43 1
            50   43  44 1
///
ENTRY       C06515                      Compound
NAME        Magnoline
FORMULA     C36H40N2O6
MASS        596.2886
DBLINKS     CAS: 6859-66-1
            PubChem: 8746
            KNApSAcK: C00025880
            NIKKAJI: J8.848J
ATOM        44
            1   C8y C    -3.4103   -1.9552
            2   C1y C    -2.7310   -1.5621
            3   C8y C    -3.4138   -2.7414
            4   C8x C    -4.0931   -1.5586
            5   C1b C    -2.7276   -0.7724
            6   N1y N    -2.0483   -1.9586
            7   C8x C    -4.0931   -3.1379
            8   C1x C    -2.7379   -3.1414
            9   C8y C    -4.7759   -1.9552
            10  C8y C    -2.0448   -0.3862
            11  C1x C    -2.0655   -2.7414
            12  C1a C    -1.3655   -1.5759
            13  C8y C    -4.7759   -2.7414
            14  O1a O    -5.4586   -1.5586
            15  C8x C    -1.3655   -0.7828
            16  C8x C    -2.0414    0.4034
            17  O2a O    -5.4586   -3.1379
            18  C8y C    -0.6793   -0.3897
            19  C8x C    -1.3586    0.7966
            20  C1a C    -6.1379   -2.7483
            21  O2a O    -0.0034   -0.7862
            22  C8y C    -0.6759    0.3966
            23  C8y C     0.6759   -0.3966
            24  O1a O     0.0034    0.7862
            25  C8x C     0.6793    0.3897
            26  C8x C     1.3586   -0.7966
            27  C8x C     1.3655    0.7828
            28  C8x C     2.0414   -0.4034
            29  C8y C     2.0448    0.3862
            30  C1b C     2.7276    0.7724
            31  C1y C     2.7310    1.5621
            32  C8y C     3.4103    1.9552
            33  N1y N     2.0517    1.9586
            34  C8y C     3.4138    2.7414
            35  C8x C     4.0931    1.5586
            36  C1x C     2.0655    2.7414
            37  C1a C     1.3655    1.5759
            38  C8x C     4.0931    3.1379
            39  C1x C     2.7379    3.1414
            40  C8y C     4.7759    1.9552
            41  C8y C     4.7759    2.7414
            42  O1a O     5.4586    1.5586
            43  O2a O     5.4586    3.1379
            44  C1a C     6.1379    2.7483
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   21  23 1
            23   22  24 1
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 2
            28   27  29 2
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   33  37 1
            37   34  38 2
            38   34  39 1
            39   35  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43   43  44 1
            44    8  11 1
            45    9  13 2
            46   19  22 1
            47   28  29 1
            48   36  39 1
            49   40  41 2
///
ENTRY       C06516                      Compound
NAME        (R)-Norreticuline;
            N-Norreticuline
FORMULA     C18H21NO4
MASS        315.1471
REMARK
REACTION    R05216 R08456 R08457
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.115
DBLINKS     PubChem: 8747
            ChEBI: 28658
            3DMET: B02043
            NIKKAJI: J836.242D
ATOM        23
            1   C8y C    27.6500  -18.3400
            2   C8y C    27.6500  -19.7400
            3   C1y C    28.8400  -17.6400
            4   C8x C    26.4600  -17.6400
            5   C8x C    26.4600  -20.4400
            6   C1x C    28.8400  -20.4400
            7   C1b C    28.9100  -16.2400
            8   N1x N    30.1000  -18.3400
            9   C8y C    25.2000  -18.3400
            10  C8y C    25.2000  -19.7400
            11  C1x C    30.1000  -19.7400
            12  C8y C    30.1000  -15.5400
            13  O1a O    24.0100  -17.6400
            14  O2a O    24.0100  -20.4400
            15  C8x C    31.2900  -16.2400
            16  C8x C    30.1000  -14.1400
            17  C1a C    22.8200  -19.7400
            18  C8y C    32.5500  -15.5400
            19  C8x C    31.2900  -13.4400
            20  C8y C    32.5500  -14.1400
            21  O1a O    33.7400  -16.2400
            22  O2a O    33.7400  -13.4400
            23  C1a C    34.9300  -14.2100
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   22  23 1
            23    8  11 1
            24    9  10 2
            25   19  20 1
///
ENTRY       C06517                      Compound
NAME        (S)-6-O-Methylnorlaudanosoline
FORMULA     C17H19NO4
MASS        301.1314
REMARK
REACTION    R05213 R05214
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
ENZYME      2.1.1.121       2.1.1.128
DBLINKS     PubChem: 8748
            ChEBI: 27460
            3DMET: B02044
            NIKKAJI: J1.547.786E
ATOM        22
            1   C8y C    -0.6207   -0.5414
            2   C8y C    -0.6241   -1.3724
            3   C1y C     0.0966   -0.1276
            4   C8x C    -1.3345   -0.1241
            5   C8x C    -1.3345   -1.7862
            6   C1x C     0.0897   -1.7897
            7   C1b C     0.1000    0.7000
            8   N1x N     0.8138   -0.5483
            9   C8y C    -2.0552   -0.5414
            10  C8y C    -2.0552   -1.3724
            11  C1x C     0.7966   -1.3724
            12  C8y C     0.8207    1.1103
            13  O1a O    -2.7759   -0.1241
            14  O2a O    -2.7759   -1.7862
            15  C8x C     1.5345    0.6897
            16  C8x C     0.8207    1.9379
            17  C1a C    -3.4897   -1.3759
            18  C8y C     2.2552    1.1035
            19  C8x C     1.5414    2.3517
            20  C8y C     2.2586    1.9345
            21  O1a O     2.9690    0.6897
            22  O1a O     2.9759    2.3414
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22    8  11 1
            23    9  10 2
            24   19  20 1
///
ENTRY       C06518                      Compound
NAME        (S)-Nororientaline
FORMULA     C18H21NO4
MASS        315.1471
REMARK
REACTION    R05213
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
ENZYME      2.1.1.121
DBLINKS     PubChem: 8749
            ChEBI: 28594
            3DMET: B02045
            NIKKAJI: J2.762.434K
ATOM        23
            1   C8y C    -0.7793   -0.5897
            2   C8y C    -0.7828   -1.4172
            3   C1y C    -0.0655   -0.1759
            4   C8x C    -1.4966   -0.1724
            5   C8x C    -1.4966   -1.8345
            6   C1x C    -0.0724   -1.8379
            7   C1b C    -0.0586    0.6517
            8   N1x N     0.6517   -0.5966
            9   C8y C    -2.2172   -0.5897
            10  C8y C    -2.2172   -1.4172
            11  C1x C     0.6379   -1.4172
            12  C8y C     0.6586    1.0621
            13  O1a O    -2.9345   -0.1724
            14  O2a O    -2.9345   -1.8345
            15  C8x C     1.3759    0.6414
            16  C8x C     0.6621    1.8931
            17  C1a C    -3.6517   -1.4241
            18  C8y C     2.0931    1.0552
            19  C8x C     1.3828    2.3034
            20  C8y C     2.0966    1.8862
            21  O2a O     2.8069    0.6414
            22  O1a O     2.8138    2.2931
            23  C1a C     3.5241    1.0517
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    8  11 1
            24    9  10 2
            25   19  20 1
///
ENTRY       C06519                      Compound
NAME        (S)-3'-Hydroxycoclaurine
FORMULA     C17H19NO4
MASS        301.1314
REMARK
REACTION    R05212 R08793 R08794
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.115       2.1.1.116       2.1.1.128
DBLINKS     PubChem: 8750
            3DMET: B02046
            NIKKAJI: J1.547.786E
ATOM        22
            1   C8y C    -0.6276   -0.5448
            2   C8y C    -0.6310   -1.3793
            3   C1y C     0.1000   -0.1276
            4   C8x C    -1.3448   -0.1241
            5   C8x C    -1.3448   -1.8000
            6   C1x C     0.0897   -1.8035
            7   C1b C     0.1034    0.7034
            8   N1x N     0.8207   -0.5517
            9   C8y C    -2.0759   -0.5448
            10  C8y C    -2.0759   -1.3793
            11  C1x C     0.8034   -1.3793
            12  C8y C     0.8276    1.1172
            13  O1a O    -2.7966   -0.1241
            14  O2a O    -2.7966   -1.8000
            15  C8x C     1.5483    0.6931
            16  C8x C     0.8276    1.9552
            17  C1a C    -3.5172   -1.3862
            18  C8y C     2.2724    1.1103
            19  C8x C     1.5552    2.3690
            20  C8y C     2.2759    1.9483
            21  O1a O     2.9897    0.6931
            22  O1a O     2.9966    2.3586
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22    8  11 1
            23    9  10 2
            24   19  20 1
///
ENTRY       C06520                      Compound
NAME        (S)-Norreticuline
FORMULA     C18H21NO4
MASS        315.1471
REMARK
REACTION    R05211 R05212
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.115       2.1.1.116
DBLINKS     PubChem: 8751
            ChEBI: 28611
            3DMET: B02047
            NIKKAJI: J836.243B
ATOM        23
            1   C8y C    27.6629  -18.3448
            2   C8y C    27.6569  -19.7495
            3   C1y C    28.8693  -17.6454
            4   C8x C    26.4505  -17.6454
            5   C8x C    26.4505  -20.4547
            6   C1x C    28.8576  -20.4606
            7   C1b C    28.8750  -16.2468
            8   N1x N    30.0115  -18.3565
            9   C8y C    25.2326  -18.3448
            10  C8y C    25.2326  -19.7495
            11  C1x C    30.0582  -19.7495
            12  C8y C    30.0931  -15.5532
            13  O1a O    24.0202  -17.6397
            14  O2a O    24.0202  -20.4547
            15  C8x C    31.2996  -16.2642
            16  C8x C    30.0991  -14.1544
            17  C1a C    22.8080  -19.7612
            18  C8y C    32.5177  -15.5648
            19  C8x C    31.3112  -13.4550
            20  C8y C    32.5236  -14.1661
            21  O1a O    33.7241  -16.2642
            22  O2a O    33.7358  -13.4726
            23  C1a C    34.9422  -14.1777
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   22  23 1
            23    8  11 1
            24    9  10 2
            25   19  20 1
///
ENTRY       C06521                      Compound
NAME        Cuscohygrine;
            Cuskhygrine
FORMULA     C13H24N2O
MASS        224.1889
REMARK
REACTION    R08427
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 454-14-8
            PubChem: 8752
            ChEBI: 27920
            KNApSAcK: C00002034 C00025564
            3DMET: B05209
            NIKKAJI: J5.756H
ATOM        16
            1   C1y C    27.9898  -16.7959
            2   C1b C    26.9541  -15.8597
            3   N1y N    29.1249  -15.9709
            4   C1x C    28.4287  -18.1240
            5   C5a C    25.6200  -16.2868
            6   C1x C    30.2601  -16.7959
            7   C1a C    29.1249  -14.5723
            8   C1x C    29.8270  -18.1240
            9   C1b C    24.5785  -15.3507
            10  O5a O    25.3275  -17.6560
            11  C1y C    23.2502  -15.7835
            12  N1y N    22.1151  -14.9528
            13  C1x C    22.8113  -17.1119
            14  C1x C    20.9799  -15.7835
            15  C1a C    22.1151  -13.5542
            16  C1x C    21.4130  -17.1119
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16    6   8 1
            17   14  16 1
///
ENTRY       C06522                      Compound
NAME        Strychnine
FORMULA     C21H22N2O2
MASS        334.1681
REMARK
COMMENT     Source: Strychnos nux-vomica [TAX:28545]
            Convulsants
REACTION    R08495
PATHWAY     map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 57-24-9
            PubChem: 8753
            ChEBI: 28973
            KNApSAcK: C00001770 C00025213
            3DMET: B02048
            NIKKAJI: J4.576D
ATOM        25
            1   C1z C    24.2072  -15.7467
            2   C1y C    24.9709  -16.8127
            3   C1y C    24.8210  -14.5489
            4   C8y C    22.9489  -16.1477
            5   C1x C    22.8115  -15.0983
            6   C1y C    26.2841  -16.8317
            7   N1y N    24.1962  -17.8731
            8   N1y N    23.9873  -13.3374
            9   C1x C    26.1288  -14.5625
            10  C8y C    22.9433  -17.4665
            11  C8x C    21.8169  -15.4885
            12  C1x C    22.6686  -13.4774
            13  C1y C    26.8225  -15.4939
            14  C1y C    26.8885  -17.8621
            15  C5x C    24.7236  -19.0709
            16  C1x C    27.4325  -14.0159
            17  C8x C    21.8169  -18.1204
            18  C8x C    20.6741  -16.1477
            19  C2y C    28.0973  -15.1643
            20  C1x C    26.0258  -19.2082
            21  O2x O    28.1742  -18.1148
            22  O5x O    23.9489  -20.1313
            23  C8x C    20.6741  -17.4610
            24  C2x C    29.1469  -15.9500
            25  C1x C    29.1797  -17.2631
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 1
            21   15  22 2
            22   17  23 1
            23   19  24 2
            24   21  25 1
            25    7  10 1
            26    8  12 1
            27    9  13 1
            28   15  20 1
            29   16  19 1
            30   18  23 2
            31   24  25 1
///
ENTRY       C06523                      Compound
NAME        Coniine;
            (+)-Coniine
FORMULA     C8H17N
MASS        127.1361
REMARK
COMMENT     Source: Conium maculatum [TAX:13447]
REACTION    R08510
PATHWAY     map01060  Biosynthesis of plant secondary metabolites
            map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
ENZYME      1.5.1.-
DBLINKS     CAS: 458-88-8
            PubChem: 8754
            ChEBI: 28322
            KNApSAcK: C00002031
            3DMET: B02049
            NIKKAJI: J5.763K
ATOM        9
            1   C1y C    25.0600  -15.0897
            2   C1x C    25.0600  -16.4889
            3   N1x N    23.8482  -14.3872
            4   C1b C    26.2718  -14.3872
            5   C1x C    23.8482  -17.1913
            6   C1x C    22.6365  -15.0897
            7   C1b C    27.4835  -15.0897
            8   C1x C    22.6365  -16.4889
            9   C1a C    28.6953  -14.3931
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     6   8 1
///
ENTRY       C06524                      Compound
NAME        Nornicotine
FORMULA     C9H12N2
MASS        148.1
REMARK
REACTION    R06738
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
DBLINKS     CAS: 494-97-3
            PubChem: 8755
            ChEBI: 28313
            3DMET: B05210
            NIKKAJI: J6.079H
ATOM        11
            1   C1y C    26.3288  -15.2582
            2   C8y C    25.1230  -15.9549
            3   C1x C    26.4752  -13.8651
            4   N1x N    27.6109  -15.8320
            5   C8x C    23.9170  -15.2524
            6   C8x C    25.1230  -17.3539
            7   C1x C    27.8450  -13.5782
            8   C1x C    28.5475  -14.7900
            9   C8x C    22.6994  -15.9549
            10  N5x N    23.9170  -18.0564
            11  C8x C    22.6994  -17.3539
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    9  11 2
            11    7   8 1
            12   10  11 1
///
ENTRY       C06525                      Compound
NAME        Gentianine
FORMULA     C10H9NO2
MASS        175.0633
REMARK
PATHWAY     map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
DBLINKS     CAS: 439-89-4
            PubChem: 8756
            ChEBI: 28981
            KNApSAcK: C00001977
            3DMET: B02050
            NIKKAJI: J11.377H
ATOM        13
            1   C8y C    25.5932  -15.4872
            2   C8y C    24.3767  -16.1830
            3   C8y C    26.7980  -16.1830
            4   C1x C    25.6049  -14.0835
            5   C7x C    23.1661  -15.4755
            6   C8x C    24.3767  -17.5808
            7   C8x C    26.7980  -17.5808
            8   C2b C    28.0087  -15.4812
            9   C1x C    24.3942  -13.3757
            10  O7x O    23.1778  -14.0718
            11  O6a O    21.9495  -16.1656
            12  N5x N    25.5932  -18.2826
            13  C2a C    29.2251  -16.1773
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    8  13 2
            13    7  12 2
            14    9  10 1
///
ENTRY       C06526                      Compound
NAME        Quinine
FORMULA     C20H24N2O2
MASS        324.1838
REMARK      Same as: D08460
REACTION    R05727 R08562
PATHWAY     map01063  Biosynthesis of alkaloids derived from shikimate pathway
ENZYME      1.14.13.67
DBLINKS     CAS: 130-95-0
            PubChem: 8757
            ChEBI: 15854
            KNApSAcK: C00002193
            3DMET: B02051
            NIKKAJI: J5.555G
ATOM        24
            1   C8y C    25.2138  -26.7819
            2   C8y C    26.4311  -26.0855
            3   C8y C    25.2078  -28.1809
            4   C8x C    24.0081  -26.0795
            5   C1c C    26.4370  -24.6865
            6   C8x C    27.6427  -26.7878
            7   C8x C    24.0081  -28.8831
            8   N5x N    26.4194  -28.8831
            9   C8y C    22.7906  -26.7819
            10  C1y C    27.6544  -23.9901
            11  O1a O    25.2255  -23.9784
            12  C8x C    27.6369  -28.1924
            13  C8x C    22.7906  -28.1809
            14  O2a O    21.5790  -26.0795
            15  N1y N    29.0885  -23.1180
            16  C1x C    26.9229  -22.9540
            17  C1a C    21.5790  -24.6807
            18  C1x C    29.0885  -21.8830
            19  C1x C    30.5868  -23.9198
            20  C1y C    28.3333  -22.1170
            21  C1y C    28.3393  -21.1280
            22  C1x C    29.8903  -22.8136
            23  C2b C    27.8124  -19.8286
            24  C2a C    28.6728  -18.7222
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 1
            26   20  21 1
            27   20  22 1
///
ENTRY       C06527                      Compound
NAME        Quinidine
FORMULA     C20H24N2O2
MASS        324.1838
REMARK      Same as: D08458
REACTION    R08494
PATHWAY     map01063  Biosynthesis of alkaloids derived from shikimate pathway
DBLINKS     CAS: 56-54-2
            PubChem: 8758
            ChEBI: 28593
            3DMET: B02052
            NIKKAJI: J4.570E
ATOM        24
            1   C8y C    25.2112  -26.7860
            2   C8y C    26.4311  -26.0881
            3   C8y C    25.2052  -28.1880
            4   C8x C    24.0030  -26.0822
            5   C1c C    26.4370  -24.6862
            6   C8x C    27.6452  -26.7978
            7   C8x C    24.0030  -28.8916
            8   N5x N    26.4194  -28.8976
            9   C8y C    22.7829  -26.7860
            10  C1y C    27.6570  -23.9883
            11  O1a O    25.2229  -23.9766
            12  C8x C    27.6394  -28.1995
            13  C8x C    22.7829  -28.1880
            14  O2a O    21.5688  -26.0822
            15  N1y N    29.0942  -23.1144
            16  C1x C    26.9239  -22.9443
            17  C1a C    21.5688  -24.6804
            18  C1x C    29.0942  -21.8710
            19  C1x C    30.5956  -23.9179
            20  C1y C    28.3373  -22.1055
            21  C1y C    28.3433  -21.1202
            22  C1x C    29.8977  -22.8094
            23  C2b C    27.8095  -19.8181
            24  C2a C    28.6718  -18.7094
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   23  24 2
            24    8  12 2
            25    9  13 1
            26   20  21 1
            27   20  22 1
///
ENTRY       C06528                      Compound
NAME        Cinchonine;
            (9S)-Cinchonan-9-ol
FORMULA     C19H22N2O
MASS        294.1732
REMARK
REACTION    R08492
PATHWAY     map01063  Biosynthesis of alkaloids derived from shikimate pathway
DBLINKS     CAS: 118-10-5
            PubChem: 8759
            ChEBI: 27509
            3DMET: B02053
            NIKKAJI: J2.475I
ATOM        22
            1   C1y C    27.0075  -23.9701
            2   N1y N    28.4457  -23.1014
            3   C1c C    25.7865  -24.6688
            4   C1x C    26.2796  -22.9311
            5   C1x C    28.4457  -21.8510
            6   C1x C    29.9544  -23.8996
            7   C8y C    25.7806  -26.0717
            8   O1a O    24.5772  -23.9643
            9   C1y C    27.6885  -22.0857
            10  C1y C    27.6944  -21.0995
            11  C1x C    29.2501  -22.7961
            12  C8y C    24.5654  -26.7702
            13  C8x C    26.9958  -26.7820
            14  C2b C    27.1660  -19.8021
            15  C8y C    24.5596  -28.1733
            16  C8x C    23.3502  -26.0659
            17  C8x C    26.9900  -28.1851
            18  C2a C    28.0232  -18.6869
            19  N5x N    25.7688  -28.8836
            20  C8x C    23.3502  -28.8778
            21  C8x C    22.1351  -26.7702
            22  C8x C    22.1351  -28.1733
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1 #Up
            14   12  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 1
            20   16  21 2
            21   20  22 2
            22    9  10 1
            23    9  11 1
            24   17  19 2
            25   21  22 1
///
ENTRY       C06530                      Compound
NAME        Cupreine
FORMULA     C19H22N2O2
MASS        310.1681
REMARK
PATHWAY     map07115  Sulfonamide family
DBLINKS     CAS: 524-63-0
            PubChem: 8760
            ChEBI: 28582
            KNApSAcK: C00026411
            3DMET: B05211
            NIKKAJI: J6.640K
ATOM        23
            1   C1y C    27.2338  -16.0038
            2   N1y N    28.6680  -15.1374
            3   C1c C    26.0160  -16.7005
            4   C1x C    26.5078  -14.9734
            5   C1x C    28.6680  -13.8964
            6   C1x C    30.1725  -15.9337
            7   C8y C    26.0102  -18.0996
            8   O1a O    24.8101  -15.9921
            9   C1y C    27.9129  -14.1305
            10  C1y C    27.9186  -13.1411
            11  C1x C    29.4700  -14.8330
            12  C8y C    24.7984  -18.7963
            13  C8x C    27.2221  -18.8081
            14  C2b C    27.3918  -11.8415
            15  C8y C    24.7926  -20.1954
            16  C8x C    23.5866  -18.0938
            17  C8x C    27.2161  -20.2071
            18  C2a C    28.2524  -10.7351
            19  N5x N    25.9985  -20.9037
            20  C8x C    23.5866  -20.8979
            21  C8y C    22.3690  -18.7963
            22  C8x C    22.3690  -20.1954
            23  O1a O    21.1571  -18.0938
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1 #Up
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   20  22 1
            22   21  23 1
            23    9  10 1
            24    9  11 1
            25   17  19 2
            26   21  22 2
///
ENTRY       C06531                      Compound
NAME        alpha-Erythroidine
FORMULA     C16H19NO3
MASS        273.1365
REMARK
DBLINKS     CAS: 466-80-8
            PubChem: 8761
            KNApSAcK: C00001853
            3DMET: B02054
            NIKKAJI: J5.900E
ATOM        20
            1   C1z C    38.1560  -10.1182
            2   C2y C    39.1850  -11.5682
            3   N1y N    39.1792   -9.2353
            4   C2y C    37.0042   -9.3466
            5   C1x C    36.9808  -11.7436
            6   C1y C    40.5474  -11.5682
            7   C2x C    38.5068  -12.7492
            8   C1x C    38.6589   -7.9899
            9   C1x C    40.5297   -9.2296
            10  C2x C    37.3082   -8.1069
            11  C2x C    35.6536   -9.4106
            12  C1y C    35.6360  -11.7495
            13  C1x C    41.2139  -10.3988
            14  C1x C    41.2314  -12.7492
            15  C7x C    39.1850  -13.9244
            16  C2x C    34.9695  -10.5743
            17  O2a O    34.9578  -12.9188
            18  O7x O    40.5474  -13.9303
            19  O6a O    38.5127  -15.0938
            20  C1a C    33.6073  -12.9188
BOND        23
            1     1   2 1 #Down
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15   11  16 2
            16   12  17 1 #Up
            17   14  18 1
            18   15  19 2
            19   17  20 1
            20    8  10 1
            21    9  13 1
            22   12  16 1
            23   15  18 1
///
ENTRY       C06532                      Compound
NAME        beta-Erythroidine
FORMULA     C16H19NO3
MASS        273.1365
REMARK
DBLINKS     CAS: 466-81-9
            PubChem: 8762
            KNApSAcK: C00001854
            3DMET: B02055
            NIKKAJI: J5.901C
ATOM        20
            1   C1z C    26.3959  -14.3884
            2   C2y C    27.4248  -15.8382
            3   N1y N    27.4248  -13.5057
            4   C2y C    25.2444  -13.6170
            5   C1x C    25.2210  -16.0135
            6   C2y C    28.7869  -15.8382
            7   C1x C    26.7467  -17.0189
            8   C1x C    26.8987  -12.2606
            9   C1x C    28.7693  -13.5000
            10  C2x C    25.5483  -12.3776
            11  C2x C    23.8941  -13.6810
            12  C1y C    23.8765  -16.0194
            13  C1x C    29.4533  -14.6690
            14  C1x C    29.4707  -17.0189
            15  C7x C    27.4248  -18.1939
            16  C2x C    23.2101  -14.8445
            17  O2a O    23.1984  -17.1884
            18  O7x O    28.7869  -18.1998
            19  O6a O    26.7526  -19.3631
            20  C1a C    21.8482  -17.1884
BOND        23
            1     1   2 1 #Down
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15   11  16 2
            16   12  17 1 #Up
            17   14  18 1
            18   15  19 2
            19   17  20 1
            20    8  10 1
            21    9  13 1
            22   12  16 1
            23   15  18 1
///
ENTRY       C06533                      Compound
NAME        Papaverine
FORMULA     C20H21NO4
MASS        339.1471
REMARK      Same as: D07425
COMMENT     Source: Papaver somniferum [TAX:3469]
REACTION    R08457
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 58-74-2
            PubChem: 8763
            KNApSAcK: C00001899 C00027467
            PDB-CCD: EV1
            3DMET: B02056
            NIKKAJI: J10.638K
ATOM        25
            1   C8y C    24.4357  -18.0452
            2   C8y C    24.4417  -16.6398
            3   C8y C    25.6420  -18.7478
            4   C8x C    23.2296  -18.7419
            5   C8x C    23.2296  -15.9430
            6   C8x C    25.6536  -15.9489
            7   C1b C    25.6361  -20.1471
            8   N5x N    26.8598  -18.0509
            9   C8y C    22.0116  -18.0452
            10  C8y C    22.0116  -16.6398
            11  C8x C    26.8656  -16.6516
            12  C8y C    26.8947  -20.8555
            13  O2a O    20.7996  -18.7419
            14  O2a O    20.7996  -15.9430
            15  C8x C    28.0950  -20.1354
            16  C8x C    26.8656  -22.2491
            17  C1a C    19.5875  -18.0452
            18  C1a C    19.5875  -16.6398
            19  C8y C    29.3188  -20.8206
            20  C8x C    28.0893  -22.9343
            21  C8y C    29.3596  -22.2199
            22  O2a O    30.4783  -20.1002
            23  O2a O    30.5134  -22.9049
            24  C1a C    31.6800  -20.7586
            25  C1a C    31.7371  -22.1981
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   21  23 1
            23    8  11 1
            24    9  10 2
            25   20  21 2
            26   22  24 1
            27   23  25 1
///
ENTRY       C06534                      Compound
NAME        Heroin;
            Diamorphine;
            Diacetylmorphine
FORMULA     C21H23NO5
MASS        369.1576
REMARK      Same as: D07286
COMMENT     Opioid
            Morphine [DR:D08233] derivative
DBLINKS     CAS: 561-27-3
            PubChem: 8764
            ChEBI: 27808
            3DMET: B02057
            NIKKAJI: J6.494G
ATOM        27
            1   C1z C    24.9046  -17.4632
            2   C8y C    24.9046  -16.1187
            3   C1y C    23.7352  -18.1242
            4   C1y C    26.0628  -18.1412
            5   C1x C    26.0683  -16.7796
            6   C8y C    23.7294  -15.4463
            7   C8y C    26.0741  -15.4463
            8   O2x O    22.7069  -16.7456
            9   C1y C    23.7239  -19.4687
            10  C1y C    27.2321  -17.4746
            11  C2x C    26.0515  -19.4858
            12  C1x C    28.4546  -16.7966
            13  C8y C    23.7294  -14.0961
            14  C1x C    27.2378  -16.1242
            15  C8x C    26.0741  -14.0961
            16  C2x C    24.8820  -20.1467
            17  O7a O    22.5487  -20.1354
            18  N1y N    28.4015  -18.1525
            19  C8x C    24.9046  -13.4182
            20  O7a O    22.5600  -13.4182
            21  C7a C    21.3850  -19.4519
            22  C1a C    29.6953  -17.7965
            23  C7a C    21.3905  -14.0961
            24  C1a C    20.2098  -20.1185
            25  O6a O    21.3263  -18.1015
            26  C1a C    20.2211  -13.4182
            27  O6a O    21.3905  -15.4463
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1
            15    9  16 1
            16    9  17 1 #Down
            17   10  18 1 #Up
            18   13  19 1
            19   13  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 2
            25   23  26 1
            26   23  27 2
            27    6   8 1
            28   10  14 1
            29   11  16 2
            30   12  18 1
            31   15  19 2
///
ENTRY       C06535                      Compound
NAME        Physostigmine;
            Eserine
FORMULA     C15H21N3O2
MASS        275.1634
REMARK      Same as: D00196
COMMENT     pyrroloindole alkaloid
            Source: Physostigma venenosum [TAX:271807]
            reversible cholinesterase inhibitor
REACTION    R08481
PATHWAY     map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 57-47-6
            PubChem: 8765
            ChEBI: 27953
            KNApSAcK: C00001757
            3DMET: B02058
            NIKKAJI: J4.579I
ATOM        20
            1   C1z C    26.1396  -14.1174
            2   C8y C    24.8762  -14.5385
            3   C1y C    26.9819  -15.2404
            4   C1x C    26.9819  -12.9242
            5   C1a C    25.2973  -12.9943
            6   C8y C    24.8762  -15.9423
            7   C8x C    23.6128  -13.8366
            8   N1y N    26.1396  -16.3635
            9   N1y N    28.3155  -14.8193
            10  C1x C    28.3155  -13.3453
            11  C8x C    23.6128  -16.6442
            12  C8y C    22.4195  -14.5385
            13  C1a C    26.5608  -17.6971
            14  C8x C    22.4195  -15.9423
            15  O7a O    21.2264  -13.8366
            16  C7a C    20.0332  -14.5385
            17  N1b N    18.8399  -13.8366
            18  O6a O    20.0332  -15.9423
            19  C1a C    17.5765  -14.5385
            20  C1a C    29.4386  -15.5914
BOND        22
            1    16  17 1
            2    16  18 2
            3    17  19 1
            4     6   8 1
            5     9  10 1
            6    12  14 1
            7     1   2 1
            8     1   3 1
            9     1   4 1
            10    1   5 1 #Up
            11    2   6 2
            12    2   7 1
            13    3   8 1
            14    3   9 1
            15    4  10 1
            16    6  11 1
            17    7  12 2
            18    8  13 1
            19   11  14 2
            20   12  15 1
            21   15  16 1
            22    9  20 1
///
ENTRY       C06536                      Compound
NAME        Harmaline
FORMULA     C13H14N2O
MASS        214.1106
REMARK
COMMENT     monoamine oxidase A (MAO-A) inhibitor [HSA:4128] [EC:1.4.3.4]
            [PATH:hsa00260(4128)] [PATH:hsa00340(4128)]  [PATH:hsa00350(4128)]
            [PATH:hsa00360(4128)] [PATH:hsa00380(4128)]
REACTION    R08484 R08485 R08486
PATHWAY     map01063  Biosynthesis of alkaloids derived from shikimate pathway
ENZYME      1.3.-.-         1.5.-.-
DBLINKS     CAS: 304-21-2
            PubChem: 8766
            KNApSAcK: C00001735
            3DMET: B02059
            NIKKAJI: J11.607F
ATOM        16
            1   C8y C    27.1822  -16.3787
            2   C8y C    25.8573  -15.9508
            3   C8y C    28.0146  -15.2531
            4   C1x C    27.7449  -17.6627
            5   C8y C    25.8630  -14.5495
            6   C8x C    24.6554  -16.6543
            7   N4x N    27.1939  -14.1274
            8   C2y C    29.4041  -15.4113
            9   C1x C    29.1343  -17.8150
            10  C8x C    24.6554  -13.8460
            11  C8x C    23.4359  -15.9508
            12  N2x N    29.9669  -16.6894
            13  C1a C    30.2365  -14.2799
            14  C8y C    23.4359  -14.5495
            15  O2a O    22.2223  -13.8460
            16  C1a C    21.0030  -14.5495
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 2
            12    8  13 1
            13   10  14 1
            14   14  15 1
            15   15  16 1
            16    5   7 1
            17    9  12 1
            18   11  14 2
///
ENTRY       C06537                      Compound
NAME        Harmalol
FORMULA     C12H10N2O
MASS        198.0793
REMARK
DBLINKS     CAS: 525-57-5
            PubChem: 8767
            3DMET: B02060
            NIKKAJI: J22.052C
ATOM        15
            1   C8y C    25.2955  -15.9622
            2   C8y C    26.6262  -16.3901
            3   C8y C    25.3013  -14.5608
            4   C8x C    24.0936  -16.6657
            5   C8y C    27.4529  -15.2644
            6   C8x C    27.1892  -17.6682
            7   N4x N    26.6380  -14.1329
            8   C8x C    24.0936  -13.8573
            9   C8x C    22.8740  -15.9622
            10  C8y C    28.8425  -15.4169
            11  C8x C    28.5786  -17.8264
            12  C8y C    22.8740  -14.5608
            13  N5x N    29.4052  -16.7009
            14  C1a C    29.6749  -14.2854
            15  O1a O    21.6604  -13.8573
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 2
            13   10  14 1
            14   12  15 1
            15    5   7 1
            16    9  12 2
            17   11  13 1
///
ENTRY       C06538                      Compound
NAME        Harmine
FORMULA     C13H12N2O
MASS        212.095
REMARK
REACTION    R08485
PATHWAY     map01063  Biosynthesis of alkaloids derived from shikimate pathway
ENZYME      1.3.-.-
DBLINKS     CAS: 442-51-3
            PubChem: 8768
            KNApSAcK: C00001737
            PDB-CCD: HRM
            3DMET: B02061
            NIKKAJI: J11.378F
ATOM        16
            1   C8y C    27.1822  -16.3787
            2   C8y C    25.8573  -15.9508
            3   C8y C    28.0146  -15.2531
            4   C8x C    27.7449  -17.6627
            5   C8y C    25.8630  -14.5495
            6   C8x C    24.6554  -16.6543
            7   N4x N    27.1939  -14.1274
            8   C8y C    29.4041  -15.4113
            9   C8x C    29.1343  -17.8150
            10  C8x C    24.6554  -13.8460
            11  C8x C    23.4359  -15.9508
            12  N5x N    29.9669  -16.6894
            13  C1a C    30.2365  -14.2799
            14  C8y C    23.4359  -14.5495
            15  O2a O    22.2223  -13.8460
            16  C1a C    21.0030  -14.5495
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    8  12 2
            12    8  13 1
            13   10  14 1
            14   14  15 1
            15   15  16 1
            16    5   7 1
            17    9  12 1
            18   11  14 2
///
ENTRY       C06539                      Compound
NAME        Reserpine
FORMULA     C33H40N2O9
MASS        608.2734
REMARK      Same as: D00197
COMMENT     Source: Rauvolfia serpentina [TAX:4060]
DBLINKS     CAS: 50-55-5
            PubChem: 8769
            ChEBI: 28487
            KNApSAcK: C00001763
            3DMET: B02062
            NIKKAJI: J1.359E
ATOM        44
            1   C8y C    20.0792  -18.5629
            2   C8y C    18.7936  -18.9840
            3   C8y C    20.9037  -19.6439
            4   C1x C    20.6487  -17.2744
            5   C8y C    18.7267  -20.4027
            6   C8x C    17.4984  -18.2817
            7   N4x N    20.0596  -20.8532
            8   C1x C    22.0603  -17.2723
            9   C8x C    17.5057  -21.1108
            10  C8x C    16.2812  -18.9945
            11  C8y C    16.2853  -20.4049
            12  N1y N    22.8897  -18.3497
            13  C1y C    22.2977  -19.7028
            14  C1x C    23.1127  -20.7867
            15  C1x C    24.2966  -18.3616
            16  C1y C    25.1117  -19.3045
            17  C1y C    24.5200  -20.7943
            18  C1y C    25.3315  -21.7346
            19  C1y C    26.7344  -21.6787
            20  C1y C    27.3259  -20.3293
            21  C1x C    26.5147  -19.3184
            22  O2a O    15.0687  -21.1091
            23  C7a C    24.7409  -23.0103
            24  O7a O    28.7261  -20.3436
            25  O6a O    23.3411  -22.9960
            26  O7a O    25.5506  -24.1596
            27  C7a C    29.2919  -18.8523
            28  O2a O    27.5439  -22.7570
            29  C1a C    28.9440  -22.7703
            30  C1a C    24.9603  -25.4352
            31  C1a C    13.8506  -20.4075
            32  C8y C    30.6901  -18.8581
            33  O6a O    28.5315  -17.7961
            34  C8x C    31.4656  -20.0696
            35  C8y C    32.8633  -20.0755
            36  C8y C    33.5067  -18.8330
            37  C8y C    32.7311  -17.6215
            38  C8x C    31.3334  -17.6157
            39  O2a O    33.4050  -16.3959
            40  O2a O    34.9122  -18.8386
            41  O2a O    33.5944  -21.2833
            42  C1a C    34.9830  -21.2544
            43  C1a C    35.5640  -17.5100
            44  C1a C    34.7732  -16.3668
BOND        49
            1    21  16 1
            2     6  10 1
            3    11  22 1
            4     9  11 1
            5    18  23 1 #Up
            6     5   7 1
            7    20  24 1 #Up
            8     8  12 1
            9    23  25 2
            10   10  11 2
            11   23  26 1
            12   24  27 1
            13    1   2 1
            14    1   3 2
            15    1   4 1
            16   19  28 1 #Down
            17   12  13 1
            18   28  29 1
            19   13  14 1
            20   14  17 1
            21   16  15 1
            22   15  12 1
            23   26  30 1
            24    2   5 1
            25    2   6 2
            26    3   7 1
            27    3  13 1
            28    4   8 1
            29    5   9 2
            30   16  17 1
            31   17  18 1
            32   18  19 1
            33   19  20 1
            34   20  21 1
            35   22  31 1
            36   27  32 1
            37   27  33 2
            38   32  34 2
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   32  38 1
            44   37  39 1
            45   36  40 1
            46   35  41 1
            47   41  42 1
            48   40  43 1
            49   39  44 1
///
ENTRY       C06540                      Compound
NAME        Rescinnamine
FORMULA     C35H42N2O9
MASS        634.289
REMARK      Same as: D00198
DBLINKS     CAS: 24815-24-5
            PubChem: 8770
            ChEBI: 28572
            KNApSAcK: C00001762
            3DMET: B02063
            NIKKAJI: J3.476B
ATOM        46
            1   C8y C    19.0369  -18.0842
            2   C8y C    17.6804  -18.5056
            3   C8y C    19.8619  -19.2360
            4   C1x C    19.6067  -16.7949
            5   C8y C    17.6835  -19.9252
            6   C8x C    16.4545  -17.8029
            7   N4x N    19.0173  -20.3760
            8   C1x C    21.0192  -16.7928
            9   C8x C    16.4618  -20.6337
            10  C8x C    15.2365  -18.5161
            11  C8y C    15.2406  -19.9274
            12  N1y N    21.8491  -17.8709
            13  C1y C    21.2567  -19.2248
            14  C1x C    22.0723  -20.3094
            15  C1x C    23.2569  -17.8828
            16  C1y C    24.0725  -18.8263
            17  C1y C    23.4804  -20.3170
            18  C1y C    24.2924  -21.2579
            19  C1y C    25.6962  -21.2720
            20  C1y C    26.2881  -19.8517
            21  C1x C    25.4764  -18.8402
            22  O2a O    14.0232  -20.6320
            23  C7a C    23.7015  -22.5344
            24  O7a O    27.6891  -19.8660
            25  O6a O    22.3008  -22.5201
            26  O7a O    24.5117  -23.6844
            27  C7a C    28.2553  -18.4439
            28  O2a O    26.5062  -22.2809
            29  C1a C    27.9072  -22.2942
            30  C1a C    23.9210  -24.9608
            31  C1a C    12.8044  -19.9300
            32  C2b C    29.6544  -18.3796
            33  O6a O    27.4944  -17.3170
            34  C2b C    30.3665  -19.6954
            35  C8y C    31.7740  -19.7017
            36  C8x C    32.4544  -20.9617
            37  C8y C    33.8541  -20.8976
            38  C8y C    34.5591  -19.6882
            39  C8y C    33.8785  -18.4983
            40  C8x C    32.4788  -18.4924
            41  O2a O    34.5978  -22.1260
            42  C1a C    35.9732  -22.0972
            43  O2a O    35.9732  -19.6943
            44  C1a C    36.6898  -18.4659
            45  O2a O    34.5909  -17.2765
            46  C1a C    35.9734  -17.2826
BOND        51
            1    21  16 1
            2     6  10 1
            3    11  22 1
            4     9  11 1
            5    18  23 1 #Up
            6     5   7 1
            7    20  24 1 #Up
            8     8  12 1
            9    23  25 2
            10   10  11 2
            11   23  26 1
            12   24  27 1
            13    1   2 1
            14    1   3 2
            15    1   4 1
            16   19  28 1 #Down
            17   12  13 1
            18   28  29 1
            19   13  14 1
            20   14  17 1
            21   16  15 1
            22   15  12 1
            23   26  30 1
            24    2   5 1
            25    2   6 2
            26    3   7 1
            27    3  13 1
            28    4   8 1
            29    5   9 2
            30   16  17 1
            31   17  18 1
            32   18  19 1
            33   19  20 1
            34   20  21 1
            35   22  31 1
            36   27  32 1
            37   27  33 2
            38   32  34 2
            39   34  35 1
            40   35  36 2
            41   36  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   35  40 1
            46   37  41 1
            47   41  42 1
            48   38  43 1
            49   43  44 1
            50   39  45 1
            51   45  46 1
///
ENTRY       C06541                      Compound
NAME        Deserpidine
FORMULA     C32H38N2O8
MASS        578.2628
REMARK      Same as: D08194
DBLINKS     CAS: 131-01-1
            PubChem: 8771
            ChEBI: 27478
            KNApSAcK: C00001712
            3DMET: B02064
            NIKKAJI: J10.010B
ATOM        42
            1   C8x C    16.5900  -17.0100
            2   C8x C    16.5900  -18.4800
            3   C8x C    17.8500  -19.1800
            4   C8y C    19.0400  -18.4800
            5   C8y C    19.0400  -17.0100
            6   C8x C    17.8500  -16.3100
            7   N4x N    20.3700  -18.9000
            8   C8y C    21.2100  -17.7100
            9   C8y C    20.3700  -16.5900
            10  C1y C    22.6100  -17.5700
            11  N1y N    23.1700  -16.3100
            12  C1x C    22.3300  -15.1900
            13  C1x C    20.9300  -15.3300
            14  C1x C    23.4500  -18.7600
            15  C1y C    24.8500  -18.6200
            16  C1y C    25.4100  -17.2900
            17  C1x C    24.5700  -16.1700
            18  C1y C    25.6200  -19.7400
            19  C1y C    27.0200  -19.6000
            20  C1y C    27.5800  -18.2700
            21  C1x C    26.8100  -17.1500
            22  C7a C    25.0600  -21.0000
            23  O6a O    23.7300  -21.0000
            24  O7a O    25.9000  -22.1200
            25  O2a O    27.8600  -20.7200
            26  C1a C    29.2600  -20.7200
            27  C1a C    27.3000  -22.1200
            28  O7a O    29.0500  -18.2700
            29  C7a C    29.6800  -17.0800
            30  C8y C    31.1500  -17.0800
            31  C8x C    31.8500  -18.2700
            32  C8y C    33.2500  -18.2700
            33  C8y C    33.9500  -17.0100
            34  C8y C    33.2500  -15.8200
            35  C8x C    31.8500  -15.8200
            36  O6a O    28.9800  -15.8200
            37  O2a O    33.9500  -14.6300
            38  C1a C    35.3500  -14.7000
            39  O2a O    35.3500  -17.0100
            40  O2a O    33.9500  -19.4600
            41  C1a C    35.3500  -19.4600
            42  C1a C    36.0500  -15.8200
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   10  14 1
            17   14  15 1
            18   15  16 1
            19   16  17 1
            20   11  17 1
            21   15  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   16  21 1
            26   18  22 1 #Up
            27   22  23 2
            28   22  24 1
            29   19  25 1 #Down
            30   25  26 1
            31   24  27 1
            32   20  28 1 #Up
            33   28  29 1
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   34  35 2
            40   30  35 1
            41   29  36 2
            42   34  37 1
            43   37  38 1
            44   33  39 1
            45   32  40 1
            46   40  41 1
            47   39  42 1
///
ENTRY       C06542                      Compound
NAME        Ajmaline
FORMULA     C20H26N2O2
MASS        326.1994
REMARK      Same as: D00199
COMMENT     Source: Rauvolfia serpentina [TAX:4060]
REACTION    R05881 R07513
PATHWAY     ko00901  Indole alkaloid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      3.1.1.80
DBLINKS     CAS: 4360-12-7
            PubChem: 8772
            ChEBI: 28462
            KNApSAcK: C00001679 C00024294
            3DMET: B02065
            NIKKAJI: J15.133E
ATOM        24
            1   C8x C    22.5400  -33.0400
            2   C8x C    22.5400  -34.4400
            3   C8x C    23.7524  -35.1400
            4   C8y C    24.9649  -34.4400
            5   C8y C    24.9649  -33.0400
            6   C8x C    23.7524  -32.3400
            7   N1y N    26.1773  -35.1400
            8   C1y C    27.3897  -34.4400
            9   C1z C    27.3897  -33.0400
            10  C1a C    26.1773  -36.5400
            11  C1y C    28.6022  -35.1400
            12  N1y N    29.8146  -34.4400
            13  C1y C    29.8146  -33.0400
            14  C1x C    28.6022  -32.3400
            15  C1x C    28.6022  -36.5400
            16  C1y C    29.8146  -37.2400
            17  C1y C    31.0270  -36.5400
            18  C1y C    31.0270  -35.1400
            19  C1b C    32.2266  -37.2327
            20  C1a C    33.4159  -36.5460
            21  O1a O    32.2266  -34.4473
            22  C1y C    31.3669  -31.7577
            23  C1y C    27.5297  -30.4500
            24  O1a O    26.7399  -29.2808
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9   5 1 #Down
            11    7  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22   17  19 1 #Up
            23   19  20 1
            24   18  21 1 #Down
            25   16  22 1 #Up
            26   13  22 1 #Up
            27    9  23 1
            28   22  23 1
            29   23  24 1 #Down
///
ENTRY       C06543                      Compound
NAME        Solanidine
FORMULA     C27H43NO
MASS        397.3345
REMARK
REACTION    R08508
PATHWAY     map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
DBLINKS     CAS: 80-78-4
            PubChem: 8773
            ChEBI: 28374
            LipidBank: SST0117
            KNApSAcK: C00002261
            3DMET: B02066
            NIKKAJI: J4.255B
ATOM        29
            1   C1x C    24.4899  -14.8112
            2   C1y C    24.4737  -17.5205
            3   C1x C    23.3091  -15.4711
            4   C1y C    23.2974  -16.8313
            5   C1x C    24.4737  -18.8750
            6   C1z C    22.1168  -17.5088
            7   C2x C    23.2859  -19.5535
            8   C2y C    22.1051  -18.8690
            9   C1x C    20.9474  -16.8256
            10  C1x C    20.9474  -19.5535
            11  C1x C    19.7606  -17.5088
            12  C1y C    19.7606  -18.8690
            13  O1a O    18.5786  -19.5535
            14  C1z C    25.6559  -15.4892
            15  C1y C    25.7129  -16.8489
            16  C1x C    27.9971  -16.8714
            17  C1y C    26.8428  -14.8216
            18  C1y C    28.0090  -15.5120
            19  C1y C    26.8329  -13.4749
            20  C1y C    29.1717  -13.5030
            21  N1y N    29.1785  -14.8482
            22  C1x C    30.3402  -15.5113
            23  C1y C    31.4950  -14.8363
            24  C1x C    31.4883  -13.4913
            25  C1x C    30.3267  -12.8282
            26  C1a C    22.1058  -16.1660
            27  C1a C    25.6422  -14.1441
            28  C1a C    25.8840  -12.5286
            29  C1a C    32.6642  -15.4998
BOND        34
            1    17  14 1
            2    15  16 1
            3    17  18 1
            4     1   3 1
            5     2   4 1
            6     2   5 1
            7    17  19 1
            8    18  21 1
            9    19  20 1
            10    4   6 1
            11    5   7 1
            12    6   8 1
            13    6   9 1
            14    8  10 1
            15    9  11 1
            16   20  21 1
            17   21  22 1
            18   22  23 1
            19   23  24 1
            20   24  25 1
            21   25  20 1
            22   10  12 1
            23    6  26 1 #Up
            24   12  13 1 #Up
            25    3   4 1
            26   14  27 1 #Up
            27    7   8 2
            28   19  28 1 #Down
            29   11  12 1
            30   14   1 1
            31   23  29 1 #Down
            32   15   2 1
            33   14  15 1
            34   16  18 1
///
ENTRY       C06544                      Compound
NAME        Veratridine
FORMULA     C36H51NO11
MASS        673.3462
REMARK
DBLINKS     CAS: 71-62-5
            PubChem: 8774
            ChEBI: 28051
            KNApSAcK: C00029202
            3DMET: B05212
            NIKKAJI: J192.548B
ATOM        48
            1   C1z C    27.9430  -17.5182
            2   C1y C    28.7201  -18.5933
            3   C1z C    26.6225  -17.6526
            4   C1x C    28.7201  -16.4373
            5   O2x O    25.5414  -20.0833
            6   C1z C    29.9881  -18.1785
            7   C1x C    28.1824  -19.8028
            8   C1y C    26.0732  -18.8738
            9   C1x C    25.8336  -16.5774
            10  C1a C    27.1542  -16.4373
            11  C1z C    29.9881  -16.8580
            12  C1z C    24.7644  -19.0081
            13  C1x C    31.1391  -18.8446
            14  O1a O    29.8478  -19.5048
            15  C1x C    26.8562  -19.9489
            16  C1x C    24.5131  -16.7294
            17  C1y C    31.1391  -16.1802
            18  O1a O    29.8478  -15.5375
            19  C1y C    23.9813  -17.9330
            20  O1a O    24.2326  -20.2236
            21  C1y C    32.2785  -18.1785
            22  C1z C    32.2785  -16.8580
            23  C1x C    31.1391  -14.8713
            24  O7a O    22.6551  -17.9275
            25  O1a O    33.7976  -19.3353
            26  C1z C    33.4295  -16.1802
            27  O1a O    33.4529  -17.8864
            28  N1y N    32.2785  -14.2053
            29  C7a C    21.8780  -17.0041
            30  C1y C    33.4295  -14.8713
            31  C1a C    35.2467  -15.2803
            32  O1a O    34.8319  -16.9280
            33  C1x C    32.2785  -12.8672
            34  O6a O    22.4155  -15.7886
            35  C1x C    34.5923  -14.2053
            36  C1y C    33.4295  -12.2186
            37  C1x C    34.5923  -12.8672
            38  C1a C    33.4295  -10.8747
            39  C8y C    20.5171  -17.0109
            40  C8x C    19.8089  -15.7982
            41  C8x C    18.4089  -15.8052
            42  C8y C    17.7149  -17.0211
            43  C8y C    18.4232  -18.2338
            44  C8x C    19.8232  -18.2268
            45  O2a O    16.3101  -17.0281
            46  C1a C    15.5960  -15.8057
            47  O2a O    17.7403  -19.4294
            48  C1a C    16.3102  -19.4355
BOND        55
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11   12   5 1 #Down
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   12  19 1
            19   12  20 1
            20   13  21 1
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24   21  25 1 #Up
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   24  29 1
            29   26  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   29  34 2
            34   30  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38    6  11 1
            39    8  12 1
            40    8  15 1
            41   16  19 1
            42   21  22 1
            43   28  30 1
            44   36  37 1
            45   29  39 1
            46   39  40 2
            47   40  41 1
            48   41  42 2
            49   42  43 1
            50   43  44 2
            51   39  44 1
            52   42  45 1
            53   45  46 1
            54   43  47 1
            55   47  48 1
///
ENTRY       C06545                      Compound
NAME        Conessine
FORMULA     C24H40N2
MASS        356.3191
REMARK
DBLINKS     CAS: 546-06-5
            PubChem: 8775
            ChEBI: 27965
            KNApSAcK: C00002243
            3DMET: B05213
            NIKKAJI: J6.427K
ATOM        26
            1   C1z C    28.6739  -14.8991
            2   C1y C    28.6565  -16.3047
            3   C1y C    30.0092  -14.4891
            4   C1x C    27.4676  -14.1906
            5   C1x C    27.8716  -13.7514
            6   C1y C    27.4442  -16.9840
            7   C1x C    29.9858  -16.7556
            8   C1x C    30.8232  -15.6253
            9   C1y C    30.0326  -13.0895
            10  C1x C    26.2494  -14.8757
            11  N1y N    28.7091  -12.6327
            12  C1y C    26.2377  -16.2755
            13  C1x C    27.4442  -18.3838
            14  C1a C    31.1805  -12.2813
            15  C1a C    28.2991  -11.2916
            16  C1z C    25.0255  -16.9723
            17  C2x C    26.2259  -19.0806
            18  C2y C    25.0896  -18.3721
            19  C1x C    23.8133  -16.2695
            20  C1a C    25.0138  -15.5727
            21  C1x C    23.8133  -19.0747
            22  C1x C    22.6010  -16.9723
            23  C1y C    22.6010  -18.3721
            24  N1c N    21.3827  -19.0747
            25  C1a C    20.1705  -18.3721
            26  C1a C    21.3770  -20.4745
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    9  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   18  21 1
            21   19  22 1
            22   21  23 1
            23   23  24 1 #Up
            24   24  25 1
            25   24  26 1
            26    7   8 1
            27    9  11 1
            28   10  12 1
            29   17  18 2
            30   22  23 1
///
ENTRY       C06546                      Compound
NAME        Mescaline
FORMULA     C11H17NO3
MASS        211.1208
REMARK
COMMENT     Source: Lophophora williamsii [TAX:130138]
REACTION    R08444
PATHWAY     map01063  Biosynthesis of alkaloids derived from shikimate pathway
DBLINKS     CAS: 54-04-6
            PubChem: 8776
            ChEBI: 28346
            KNApSAcK: C00001419
            3DMET: B02067
            NIKKAJI: J4.150E
ATOM        15
            1   C8y C    24.2200  -18.9000
            2   C8y C    25.4100  -19.6000
            3   C8y C    24.2200  -17.5000
            4   O2a O    22.9600  -19.6000
            5   C8x C    26.6000  -18.9000
            6   O2a O    25.4100  -21.0000
            7   C8x C    25.4100  -16.8000
            8   O2a O    22.9600  -16.8000
            9   C1a C    22.9600  -21.0000
            10  C8y C    26.6000  -17.5000
            11  C1a C    26.6000  -21.7000
            12  C1a C    21.7700  -17.5000
            13  C1b C    27.8600  -16.8000
            14  C1b C    29.0500  -17.5000
            15  N1a N    30.2400  -16.8000
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15    7  10 1
///
ENTRY       C06547                      Compound
NAME        Ethylene
FORMULA     C2H4
MASS        28.0313
REACTION    R05444 R05496 R05498 R07214
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko00625  Tetrachloroethene degradation
            map01060  Biosynthesis of plant secondary metabolites
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.69      1.14.17.4       1.18.6.1        1.97.1.-
DBLINKS     CAS: 74-85-1
            PubChem: 8777
            ChEBI: 18153
            KNApSAcK: C00000175
            3DMET: B00966
            NIKKAJI: J1.939I
ATOM        2
            1   C2a C    28.1400  -16.9400
            2   C2a C    29.5400  -16.9400
BOND        1
            1     1   2 2
///
ENTRY       C06548                      Compound
NAME        Ethylene oxide
FORMULA     C2H4O
MASS        44.0262
REMARK      Same as: D03474
REACTION    R05351 R05444 R05842
PATHWAY     ko00625  Tetrachloroethene degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.-         1.14.13.69      3.3.2.10
DBLINKS     CAS: 75-21-8
            PubChem: 8778
            ChEBI: 27561
            3DMET: B00967
            NIKKAJI: J1.942I
ATOM        3
            1   C1x C    30.5947  -16.2232
            2   C1x C    31.9912  -16.2232
            3   O2x O    31.2842  -15.0078
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   3 1
///
ENTRY       C06550                      Compound
NAME        Arsonoacetate
FORMULA     C2H5AsO5
MASS        183.9353
DBLINKS     CAS: 107-38-0
            PubChem: 8779
            ChEBI: 28506
            NIKKAJI: J221.485G
ATOM        8
            1   Z   As   27.5657  -17.3565
            2   C1b C    29.3096  -17.3509
            3   O1a O    26.1405  -17.3509
            4   O1a O    27.5657  -18.6365
            5   O0  O    27.5657  -16.0208
            6   C6a C    30.4720  -16.6803
            7   O6a O    31.6290  -17.3509
            8   O6a O    30.4720  -15.3444
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 2
///
ENTRY       C06551                      Compound
NAME        Atrazine
FORMULA     C8H14ClN5
MASS        215.0938
REMARK
COMMENT     herbicide
REACTION    R05558 R05564 R05565
PATHWAY     ko00791  Atrazine degradation
            ko01100  Metabolic pathways
ENZYME      1.14.15.-       3.8.1.8
DBLINKS     CAS: 1912-24-9
            PubChem: 8780
            ChEBI: 15930
            PDB-CCD: ATZ
            NIKKAJI: J3.685D
ATOM        14
            1   C8y C    30.0737  -18.3705
            2   N5x N    28.8626  -19.0726
            3   N5x N    30.0737  -16.9722
            4   N1b N    31.2849  -19.0668
            5   C8y C    27.6455  -18.3705
            6   C8y C    28.8626  -16.2701
            7   C1c C    32.4960  -18.3705
            8   N5x N    27.6455  -16.9722
            9   N1b N    26.4344  -19.0726
            10  X   Cl   28.8626  -14.8716
            11  C1a C    33.7070  -19.0668
            12  C1a C    32.4960  -16.9663
            13  C1b C    25.2232  -18.3705
            14  C1a C    24.0123  -19.0726
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13   13  14 1
            14    6   8 1
///
ENTRY       C06552                      Compound
NAME        Hydroxyatrazine;
            4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine
FORMULA     C8H15N5O
MASS        197.1277
REACTION    R05558 R05559
PATHWAY     ko00791  Atrazine degradation
            ko01100  Metabolic pathways
ENZYME      3.5.99.3        3.8.1.8
DBLINKS     CAS: 2163-68-0
            PubChem: 8781
            ChEBI: 18316
            NIKKAJI: J9.489G
ATOM        14
            1   C8y C    30.0737  -18.3705
            2   N5x N    28.8626  -19.0726
            3   N5x N    30.0737  -16.9722
            4   N1b N    31.2849  -19.0668
            5   C8y C    27.6455  -18.3705
            6   C8y C    28.8626  -16.2701
            7   C1c C    32.4960  -18.3705
            8   N5x N    27.6455  -16.9722
            9   N1b N    26.4344  -19.0726
            10  O1a O    28.8626  -14.8716
            11  C1a C    33.7070  -19.0668
            12  C1a C    32.4960  -16.9663
            13  C1b C    25.2232  -18.3705
            14  C1a C    24.0123  -19.0726
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13   13  14 1
            14    6   8 1
///
ENTRY       C06553                      Compound
NAME        N-Isopropylammelide
FORMULA     C6H10N4O2
MASS        170.0804
REACTION    R05559 R05560
PATHWAY     ko00791  Atrazine degradation
            ko01100  Metabolic pathways
ENZYME      3.5.99.3        3.5.99.4
DBLINKS     CAS: 35200-63-6
            PubChem: 8782
            ChEBI: 17247
            NIKKAJI: J1.190.495E
ATOM        12
            1   C8y C    28.8452  -18.3650
            2   N5x N    28.8452  -16.9608
            3   N5x N    30.0623  -19.0614
            4   N1b N    27.6341  -19.0614
            5   C8y C    30.0623  -16.2646
            6   C8y C    31.2732  -18.3650
            7   C1c C    26.4229  -18.3650
            8   N5x N    31.2732  -16.9608
            9   O1a O    30.0623  -14.8604
            10  O1a O    32.4844  -19.0614
            11  C1a C    25.2118  -19.0671
            12  C1a C    26.4229  -16.9668
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    6   8 1
///
ENTRY       C06554                      Compound
NAME        Cyanuric acid
FORMULA     C3H3N3O3
MASS        129.0174
REACTION    R05560 R05561 R05573 R06967 R06972 R07305
PATHWAY     ko00791  Atrazine degradation
            ko01100  Metabolic pathways
ENZYME      3.5.2.15        3.5.4.-         3.5.99.4        3.5.99.-
DBLINKS     CAS: 108-80-5
            PubChem: 8783
            ChEBI: 38028
            3DMET: B00968
            NIKKAJI: J2.429E
ATOM        9
            1   C8y C    27.6278  -18.3427
            2   N5x N    27.6278  -16.9373
            3   N5x N    28.8400  -19.0395
            4   O1a O    26.4156  -19.0395
            5   C8y C    28.8400  -16.2405
            6   C8y C    30.0522  -18.3427
            7   N5x N    30.0522  -16.9373
            8   O1a O    28.8458  -14.8407
            9   O1a O    31.2644  -19.0395
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     5   8 1
            8     6   9 1
            9     6   7 1
///
ENTRY       C06555                      Compound
NAME        Biuret
FORMULA     C2H5N3O2
MASS        103.0382
REACTION    R05561 R05562 R05563 R07305
PATHWAY     ko00791  Atrazine degradation
            ko01100  Metabolic pathways
ENZYME      3.5.1.84        3.5.2.15
DBLINKS     CAS: 108-19-0
            PubChem: 8784
            ChEBI: 18138
            3DMET: B00969
            NIKKAJI: J2.416C
ATOM        7
            1   N1a N    26.4605  -17.9906
            2   C5a C    27.6729  -17.2906
            3   N1b N    28.8855  -17.9906
            4   C5a C    30.0979  -17.2906
            5   N1a N    31.3104  -17.9906
            6   O5a O    27.6729  -15.8908
            7   O5a O    30.0979  -15.8906
BOND        6
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     4   7 2
///
ENTRY       C06556                      Compound
NAME        Deisopropylatrazine
FORMULA     C5H8ClN5
MASS        173.0468
REACTION    R05564 R05567 R05572
PATHWAY     ko00791  Atrazine degradation
ENZYME      1.14.15.-       3.8.1.-
DBLINKS     CAS: 1007-28-9
            PubChem: 8785
            ChEBI: 27399
            3DMET: B00970
            NIKKAJI: J1.756F
ATOM        11
            1   C8y C    28.8211  -18.3591
            2   N5x N    30.0325  -19.0614
            3   N5x N    28.8211  -16.9605
            4   N1b N    27.6038  -19.0614
            5   C8y C    31.2439  -18.3591
            6   C8y C    30.0325  -16.2583
            7   C1b C    26.3924  -18.3591
            8   N5x N    31.2439  -16.9605
            9   N1a N    32.4553  -19.0555
            10  X   Cl   30.0383  -14.8595
            11  C1a C    25.1810  -19.0614
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    6   8 2
///
ENTRY       C06557                      Compound
NAME        Deisopropylhydroxyatrazine
FORMULA     C5H9N5O
MASS        155.0807
REACTION    R05572 R05574
PATHWAY     ko00791  Atrazine degradation
ENZYME      3.5.99.-        3.8.1.-
DBLINKS     CAS: 7313-54-4
            PubChem: 8786
            ChEBI: 28363
            NIKKAJI: J113.316K
ATOM        11
            1   C8y C    28.8589  -18.3591
            2   N5x N    27.6534  -19.0614
            3   N5x N    28.8589  -16.9605
            4   N1b N    30.0703  -19.0614
            5   C8y C    26.4361  -18.3591
            6   C8y C    27.6534  -16.2583
            7   C1b C    31.2817  -18.3591
            8   N5x N    26.4361  -16.9605
            9   N1a N    25.2247  -19.0614
            10  O1a O    27.6534  -14.8595
            11  C1a C    32.4990  -19.0555
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    6   8 1
///
ENTRY       C06558                      Compound
NAME        N-Ethylammelide;
            2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine
FORMULA     C5H8N4O2
MASS        156.0647
REACTION    R05573 R05574
PATHWAY     ko00791  Atrazine degradation
ENZYME      3.5.99.-
DBLINKS     CAS: 2630-10-6
            PubChem: 8787
            ChEBI: 27900
            3DMET: B00971
            NIKKAJI: J928.975E
ATOM        11
            1   C8y C    28.8589  -18.3591
            2   N5x N    27.6534  -19.0614
            3   N5x N    28.8589  -16.9605
            4   N1b N    30.0703  -19.0614
            5   C8y C    26.4361  -18.3591
            6   C8y C    27.6534  -16.2583
            7   C1b C    31.2817  -18.3591
            8   N5x N    26.4361  -16.9605
            9   O1a O    25.2247  -19.0614
            10  O1a O    27.6534  -14.8595
            11  C1a C    32.4990  -19.0555
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    6   8 1
///
ENTRY       C06559                      Compound
NAME        Deethylatrazine
FORMULA     C6H10ClN5
MASS        187.0625
REACTION    R05565 R05568
PATHWAY     ko00791  Atrazine degradation
ENZYME      1.14.15.-
DBLINKS     CAS: 6190-65-4
            PubChem: 8788
            ChEBI: 28212
            NIKKAJI: J285.118K
ATOM        12
            1   C8y C    28.8290  -18.3654
            2   N5x N    27.6230  -19.0622
            3   N5x N    28.8290  -16.9662
            4   N1b N    30.0469  -19.0622
            5   C8y C    26.4053  -18.3654
            6   C8y C    27.6230  -16.2636
            7   C1c C    31.2588  -18.3596
            8   N5x N    26.4053  -16.9662
            9   N1a N    25.1934  -19.0680
            10  X   Cl   27.6230  -14.8644
            11  C1a C    32.4707  -19.0622
            12  C1a C    31.3228  -16.9603
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    6   8 1
///
ENTRY       C06560                      Compound
NAME        Deisopropyldeethylatrazine
FORMULA     C3H4ClN5
MASS        145.0155
REACTION    R05567 R05568 R05569
PATHWAY     ko00791  Atrazine degradation
ENZYME      1.14.15.-
DBLINKS     CAS: 3397-62-4
            PubChem: 8789
            ChEBI: 27726
            3DMET: B00972
            NIKKAJI: J80.717F
ATOM        9
            1   C8y C    27.6278  -18.3427
            2   N5x N    28.8400  -19.0395
            3   N5x N    27.6278  -16.9373
            4   N1a N    26.4156  -19.0395
            5   C8y C    30.0522  -18.3427
            6   C8y C    28.8400  -16.2405
            7   N5x N    30.0522  -16.9373
            8   N1a N    31.2644  -19.0395
            9   X   Cl   28.8458  -14.8407
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6   7 2
///
ENTRY       C06561                      Compound
NAME        Naringenin chalcone;
            2',4,4',6'-Tetrahydroxychalcone;
            Isosalipurpol;
            Chalconaringenin
FORMULA     C15H12O5
MASS        272.0685
REMARK
REACTION    R01613 R02446 R07224 R08003 R08006 R08013
PATHWAY     ko00941  Flavonoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.21.3.6        2.3.1.74        2.4.1.-         5.5.1.6
DBLINKS     CAS: 25515-46-2
            PubChem: 8790
            ChEBI: 15413
            KNApSAcK: C00007233
            3DMET: B00973
            NIKKAJI: J16.987K
ATOM        20
            1   C8y C    23.7663  -16.8923
            2   C5a C    24.9786  -17.6034
            3   C8y C    22.5598  -17.5976
            4   C8y C    23.7721  -15.4934
            5   C2b C    26.1911  -16.9039
            6   O5a O    24.9729  -18.9965
            7   C8x C    21.3416  -16.8923
            8   O1a O    22.5656  -18.9906
            9   C8x C    22.5598  -14.7939
            10  O1a O    24.9903  -14.7998
            11  C2b C    26.1968  -15.5050
            12  C8y C    21.3416  -15.4934
            13  C8y C    27.4150  -14.8115
            14  O1a O    20.1351  -14.7939
            15  C8x C    28.6216  -15.5167
            16  C8x C    27.4150  -13.4126
            17  C8x C    29.8398  -14.8232
            18  C8x C    28.6332  -12.7132
            19  C8y C    29.8455  -13.4243
            20  O1a O    31.0580  -12.7306
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    9  12 2
            21   18  19 1
///
ENTRY       C06562                      Compound
NAME        (+)-Catechin;
            D-Catechin;
            Cyanidanol;
            (2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-
            3,5,7-triol;
            (2R,3S)-Catechin;
            (2R,3S)-(+)-Catechin;
            Cianidanol
FORMULA     C15H14O6
MASS        290.079
REMARK
REACTION    R06532
PATHWAY     ko00941  Flavonoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.17.1.3
DBLINKS     CAS: 154-23-4
            PubChem: 8791
            ChEBI: 15600
            KNApSAcK: C00000947
            PDB-CCD: KXN
            3DMET: B02068
            NIKKAJI: J9.391B
ATOM        21
            1   C1y C    21.5886  -15.5690
            2   C8y C    22.8063  -14.8698
            3   O2x O    20.3767  -14.8581
            4   C1y C    21.5826  -16.9673
            5   C8x C    22.8063  -13.4714
            6   C8x C    24.0181  -15.5806
            7   C8y C    19.1590  -15.5573
            8   C1x C    20.3651  -17.6606
            9   O1a O    22.7887  -17.6723
            10  C8y C    24.0241  -12.7722
            11  C8x C    25.2359  -14.8814
            12  C8y C    19.1531  -16.9614
            13  C8x C    17.9529  -14.8524
            14  C8y C    25.2359  -13.4773
            15  O1a O    24.0241  -11.3798
            16  C8y C    17.9529  -17.6549
            17  C8y C    16.7409  -15.5573
            18  O1a O    26.4479  -12.7839
            19  C8x C    16.7409  -16.9614
            20  O1a O    17.9529  -19.0532
            21  O1a O    15.5291  -14.8640
BOND        23
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13   10  14 1
            14   10  15 1
            15   12  16 2
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21    8  12 1
            22   11  14 2
            23   17  19 2
///
ENTRY       C06563                      Compound
NAME        Genistein;
            5,7,4'-Trihydroxyisoflavone
FORMULA     C15H10O5
MASS        270.0528
REMARK
COMMENT     Source: Medicago sativa [TAX:3879]
            tyrosine kinase inhibitor
REACTION    R02931 R02932 R06553 R06607 R06793 R06794
PATHWAY     ko00943  Isoflavonoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.89      2.1.1.46        2.1.1.150       2.4.1.170
            4.2.1.105
DBLINKS     CAS: 446-72-0
            PubChem: 8792
            ChEBI: 28088
            KNApSAcK: C00002526
            PDB-CCD: GEN
            3DMET: B00974
            NIKKAJI: J39.883G
ATOM        20
            1   C8y C    27.0900  -15.1200
            2   C8y C    27.0900  -16.5200
            3   O2x O    28.2800  -14.4200
            4   C8x C    25.8300  -14.4200
            5   C8y C    28.2800  -17.2200
            6   C8y C    25.8300  -17.2200
            7   C8x C    29.4700  -15.1200
            8   C8y C    24.6400  -15.1200
            9   C8y C    29.4700  -16.5200
            10  O5x O    28.2800  -18.6900
            11  C8x C    24.6400  -16.5200
            12  O1a O    25.8300  -18.6900
            13  O1a O    23.4500  -14.4200
            14  C8y C    30.7300  -17.2900
            15  C8x C    30.7300  -18.7600
            16  C8x C    31.9200  -16.5900
            17  C8x C    31.9200  -19.4600
            18  C8x C    33.1100  -17.2900
            19  C8y C    33.1100  -18.7600
            20  O1a O    34.3000  -19.4600
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7   9 2
            21    8  11 1
            22   18  19 1
///
ENTRY       C06564                      Compound
NAME        Penicillin N
FORMULA     C14H21N3O6S
MASS        359.1151
REACTION    R04147 R05228 R05301
PATHWAY     ko00311  Penicillin and cephalosporin biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.20.1       5.1.1.17
DBLINKS     CAS: 525-94-0
            PubChem: 8793
            ChEBI: 18203
            KNApSAcK: C00000780
            3DMET: B02069
            NIKKAJI: J9.767E
ATOM        24
            1   N1y N     1.4483   -0.3310
            2   C1y C     1.4483    0.4621
            3   C1y C     2.8276   -0.3379
            4   C5x C     0.6552   -0.3345
            5   C1y C     0.6552    0.4586
            6   S2x S     2.1345    0.8621
            7   C1z C     2.8310    0.4586
            8   C6a C     3.4000   -0.9103
            9   O5x O     0.0828   -0.8931
            10  N1b N    -0.1448    0.4655
            11  C1a C     3.5931    0.2552
            12  C1a C     3.3828    1.0276
            13  O6a O     3.1897   -1.7000
            14  O6a O     4.2172   -0.9103
            15  C5a C    -0.8517    0.0621
            16  C1b C    -1.5621    0.4690
            17  O5a O    -0.8586   -0.7552
            18  C1b C    -2.2655    0.0621
            19  C1b C    -2.9690    0.4690
            20  C1c C    -3.6793    0.0621
            21  C6a C    -4.3828    0.4690
            22  N1a N    -3.6828   -0.7552
            23  O6a O    -5.0862    0.0621
            24  O6a O    -4.3862    1.2862
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Up
            22   21  23 1
            23   21  24 2
            24    4   5 1
            25    6   7 1
///
ENTRY       C06565                      Compound
NAME        Deacetoxycephalosporin C;
            DAOC
FORMULA     C14H19N3O6S
MASS        357.0995
REACTION    R05229 R05301
PATHWAY     ko00311  Penicillin and cephalosporin biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.26      1.14.20.1
DBLINKS     CAS: 26924-74-3
            PubChem: 8794
            ChEBI: 18229
            PDB-CCD: P1C
            3DMET: B02070
            NIKKAJI: J92.761I
ATOM        24
            1   C1y C    28.3287  -21.7575
            2   N1y N    28.3287  -23.1468
            3   C1y C    26.9394  -21.7634
            4   S2x S    29.5313  -21.0629
            5   C5x C    26.9394  -23.1527
            6   C2y C    29.5254  -23.8416
            7   N1b N    25.5326  -21.7517
            8   C1x C    30.7280  -21.7634
            9   O5x O    25.6902  -23.8533
            10  C2y C    30.7280  -23.1527
            11  C6a C    29.5196  -25.2717
            12  C5a C    24.3301  -22.4405
            13  C1a C    31.9655  -23.8590
            14  O6a O    28.2705  -25.9839
            15  O6a O    30.7571  -25.9897
            16  C1b C    23.1217  -21.7458
            17  O5a O    24.3942  -23.8416
            18  C1b C    21.9134  -22.4405
            19  C1b C    20.7107  -21.7458
            20  C1c C    19.5023  -22.4405
            21  C6a C    18.2882  -21.7458
            22  N1a N    19.4966  -23.8416
            23  O6a O    17.0798  -22.4346
            24  O6a O    18.2825  -20.3448
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Up
            22   21  23 1
            23   21  24 2
            24    3   5 1
            25    8  10 1
///
ENTRY       C06566            NRP       Compound
NAME        Cephamycin C
FORMULA     C16H22N4O9S
MASS        446.1107
SEQUENCE    0 Aad  1 Cys  2 Val
  GENE      pcbAB [UP:P27743]
  ORGANISM  Nocardia lactamdurans
REMARK
COMMENT     Source: Streptomyces clavuligerus [TAX:1901]
REACTION    R05303
PATHWAY     ko00311  Penicillin and cephalosporin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
            map07012  Cephalosporins - parenteral agents
DBLINKS     CAS: 38429-35-5
            PubChem: 8795
            ChEBI: 3543
            3DMET: B02071
            NIKKAJI: J17.435A
ATOM        30
            1   C1y C    30.8479  -16.0175
            2   C1z C    29.4527  -16.0175
            3   N1y N    30.8421  -17.4069
            4   S2x S    32.0446  -15.3229
            5   C5x C    29.4527  -17.4128
            6   N1b N    28.0517  -16.0175
            7   O2a O    29.4411  -14.6224
            8   C2y C    32.0446  -18.0957
            9   C1x C    33.2472  -16.0175
            10  O5x O    28.2034  -18.1132
            11  C5a C    26.8433  -16.7123
            12  C1a C    28.4370  -13.6241
            13  C2y C    33.2472  -17.4069
            14  C6a C    32.0329  -19.5318
            15  C1b C    25.6349  -16.0175
            16  O5a O    26.8433  -18.1132
            17  C1b C    34.4847  -18.1191
            18  O6a O    30.7894  -20.2440
            19  O6a O    33.2704  -20.2498
            20  C1b C    24.4325  -16.7123
            21  O7a O    35.6872  -17.4128
            22  C1b C    23.2241  -16.0175
            23  C7a C    36.8956  -18.1132
            24  C1c C    22.0214  -16.7123
            25  N1a N    38.1040  -17.4069
            26  O6a O    36.8898  -19.5085
            27  C6a C    20.8130  -16.0175
            28  N1a N    22.0097  -18.1132
            29  O6a O    19.6046  -16.7123
            30  O6a O    20.8073  -14.6224
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    8  14 1
            14   11  15 1
            15   11  16 2
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   17  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   24  28 1 #Up
            28   27  29 1
            29   27  30 2
            30    3   5 1
            31    9  13 1
///
ENTRY       C06567                      Compound
NAME        Penicilloic acid
FORMULA     C8H13N2O4SR
REACTION    R06363
PATHWAY     ko00311  Penicillin and cephalosporin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      3.5.2.6
DBLINKS     PubChem: 8796
ATOM        16
            1   C1y C    -0.4241    0.5207
            2   N1x N    -0.4241   -0.2586
            3   C1c C    -1.2103    0.5207
            4   S2x S     0.2483    0.9172
            5   C1y C     0.9310   -0.2621
            6   C6a C    -1.2138   -0.2931
            7   N1b N    -1.9966    0.5276
            8   C1z C     0.9345    0.5207
            9   C6a C     1.5069   -0.8448
            10  O6a O    -0.5103   -0.7103
            11  O6a O    -1.9276   -0.6966
            12  R   R    -2.6759    0.9172
            13  C1a C     1.6828    0.3241
            14  C1a C     1.4828    1.0793
            15  O6a O     1.2931   -1.6310
            16  O6a O     2.2966   -0.6345
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16    5   8 1
///
ENTRY       C06568                      Compound
NAME        O-Carbamoyl-deacetylcephalosporin C
FORMULA     C15H20N4O8S
MASS        416.1002
REACTION    R05230 R05302
PATHWAY     ko00311  Penicillin and cephalosporin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.3.7
DBLINKS     PubChem: 8797
            3DMET: B02072
            NIKKAJI: J2.762.442A
ATOM        28
            1   N1y N    26.4845  -23.4796
            2   C1y C    26.4904  -22.0902
            3   C2y C    27.6872  -24.1684
            4   C5x C    25.1011  -23.4853
            5   C1y C    25.0951  -22.0902
            6   S2x S    27.6929  -21.3897
            7   C2y C    28.8896  -23.4796
            8   C6a C    27.7512  -25.5986
            9   O5x O    23.8517  -24.1801
            10  N1b N    23.6941  -22.0785
            11  C1x C    28.8896  -22.0902
            12  C1b C    30.1271  -24.1918
            13  O6a O    26.4320  -26.3108
            14  O6a O    28.9130  -26.3225
            15  C5a C    22.4799  -21.3839
            16  O7a O    31.3355  -23.4853
            17  C1b C    21.2715  -22.0785
            18  O5a O    22.4742  -19.9886
            19  C7a C    32.5439  -24.1742
            20  C1b C    20.0690  -21.3839
            21  N1a N    33.7523  -23.4679
            22  O6a O    32.5556  -25.5752
            23  C1b C    18.8606  -22.0785
            24  C1c C    17.6580  -21.3839
            25  C6a C    16.4496  -22.0785
            26  N1a N    17.6463  -19.9886
            27  O6a O    15.2354  -21.3839
            28  O6a O    16.4496  -23.4796
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 2
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28    4   5 1
            29    7  11 1
///
ENTRY       C06569                      Compound
NAME        7a-Hydroxy-O-carbamoyl-deacetylcephalosporin C
FORMULA     C15H20N4O9S
MASS        432.0951
REACTION    R05302 R05303
PATHWAY     ko00311  Penicillin and cephalosporin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8798
            3DMET: B02073
            NIKKAJI: J2.762.444H
ATOM        29
            1   C1y C    26.4785  -22.0962
            2   N1y N    26.4785  -23.4853
            3   C1z C    25.0893  -22.0962
            4   S2x S    27.6808  -21.4017
            5   C2y C    27.6808  -24.1800
            6   C5x C    25.0893  -23.4912
            7   N1b N    23.6885  -22.0904
            8   O1a O    25.0777  -20.7012
            9   C1x C    28.8832  -22.1021
            10  C2y C    28.8773  -23.4912
            11  C6a C    27.6691  -25.6099
            12  O5x O    23.8402  -24.1916
            13  C5a C    22.4746  -21.3900
            14  C1b C    30.1205  -24.1974
            15  O6a O    26.4201  -26.3220
            16  O6a O    28.9066  -26.3277
            17  C1b C    21.2663  -22.0904
            18  O5a O    22.4629  -19.9951
            19  O7a O    31.3228  -23.4912
            20  C1b C    20.0581  -21.3900
            21  C7a C    32.5369  -24.1857
            22  C1b C    18.8557  -22.0904
            23  N1a N    33.7452  -23.4795
            24  O6a O    32.5427  -25.5808
            25  C1c C    17.6475  -21.3900
            26  C6a C    16.4452  -22.0904
            27  N1a N    17.6417  -19.9951
            28  O6a O    15.2311  -21.3900
            29  O6a O    16.4452  -23.4853
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   17  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1 #Down
            27   26  28 1
            28   26  29 2
            29    3   6 1
            30    9  10 1
///
ENTRY       C06570                      Compound
NAME        Tetracycline
FORMULA     C22H24N2O8
MASS        444.1533
REMARK      Same as: D00201
COMMENT     Source: Streptomyces aureofaciens [TAX:1894]
REACTION    R05459
PATHWAY     ko00253  Tetracycline biosynthesis
            ko01057  Biosynthesis of type II polyketide products
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 60-54-8
            PubChem: 8799
            ChEBI: 27902
            PDB-CCD: TAC
            3DMET: B02074
            NIKKAJI: J209.316B
ATOM        32
            1   C1y C    26.1816  -17.5899
            2   C1z C    26.1641  -18.9900
            3   C1x C    24.9807  -16.8809
            4   C1y C    27.4061  -16.9103
            5   C2y C    24.9515  -19.6756
            6   C5x C    27.3652  -19.7048
            7   O1a O    26.1465  -20.3845
            8   C1y C    23.7621  -17.5665
            9   C2y C    28.6013  -17.6251
            10  N1c N    27.4236  -15.5100
            11  C2y C    23.7504  -18.9666
            12  O1a O    24.9455  -21.0816
            13  C2y C    28.6538  -19.0252
            14  O5x O    27.3418  -21.1050
            15  C1z C    22.5493  -16.8634
            16  O1a O    29.8258  -16.9455
            17  C1a C    28.6481  -14.8247
            18  C1a C    26.2226  -14.7894
            19  C5x C    22.5376  -19.6639
            20  C5a C    29.7847  -19.7401
            21  C8y C    21.3366  -17.5605
            22  C1a C    22.5551  -15.4632
            23  C8y C    21.3306  -18.9608
            24  O5x O    22.5376  -21.0700
            25  N1a N    31.0092  -19.0605
            26  O5a O    29.7672  -21.1461
            27  C8x C    20.1239  -16.8575
            28  C8y C    20.1239  -19.6639
            29  C8x C    18.9053  -17.5605
            30  C8x C    18.9053  -18.9608
            31  O1a O    20.1296  -21.0641
            32  O1a O    21.3365  -16.1632
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 2
            27   23  28 2
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31    8  11 1
            32    9  13 2
            33   21  23 1
            34   29  30 2
            35   15  32 1 #Up
///
ENTRY       C06571                      Compound
NAME        Chlortetracycline;
            Aureomycin
FORMULA     C22H23ClN2O8
MASS        478.1143
REMARK      Same as: D07689
COMMENT     Source: Streptomyces aureofaciens [TAX:1894]
REACTION    R05460
PATHWAY     ko00253  Tetracycline biosynthesis
            ko01057  Biosynthesis of type II polyketide products
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 57-62-5
            PubChem: 8800
            LIPIDMAPS: LMPK07000004
            PDB-CCD: CTC
            NIKKAJI: J4.583G
ATOM        33
            1   C8x C    18.3490  -15.6542
            2   C8x C    18.3490  -17.0419
            3   C8y C    19.5507  -17.7357
            4   C8y C    20.7525  -17.0419
            5   C8y C    20.7525  -15.6542
            6   C8y C    19.5507  -14.9604
            7   C5x C    21.9543  -17.7357
            8   C2y C    23.1560  -17.0419
            9   C1y C    23.1560  -15.6542
            10  C1z C    21.9543  -14.9604
            11  C2y C    24.3578  -17.7357
            12  C1z C    25.5595  -17.0419
            13  C1y C    25.5595  -15.6542
            14  C1x C    24.3578  -14.9604
            15  C5x C    26.7613  -17.7357
            16  C2y C    27.9631  -17.0419
            17  C2y C    27.9631  -15.6542
            18  C1y C    26.7613  -14.9604
            19  X   Cl   19.5507  -13.5729
            20  O1a O    19.5507  -19.1232
            21  O5x O    21.9543  -19.1234
            22  O1a O    24.3578  -19.1231
            23  O5x O    26.7613  -19.1233
            24  C5a C    29.1873  -17.7490
            25  O1a O    29.1873  -14.9471
            26  N1a N    30.3840  -17.0583
            27  O5a O    29.1869  -19.1233
            28  O1a O    20.7525  -14.2665
            29  C1a C    21.9543  -13.0870
            30  N1c N    26.7613  -13.5728
            31  O1a O    25.5595  -18.4295
            32  C1a C    25.5468  -12.8715
            33  C1a C    27.9504  -12.8862
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22    6  19 1
            23    3  20 1
            24    7  21 2
            25   11  22 1
            26   15  23 2
            27   16  24 1
            28   17  25 1
            29   24  26 1
            30   24  27 2
            31   10  28 1 #Up
            32   10  29 1 #Down
            33   18  30 1 #Down
            34   12  31 1 #Down
            35   30  32 1
            36   30  33 1
///
ENTRY       C06572            PK        Compound
NAME        Nystatin
FORMULA     C47H75NO17
MASS        925.5035
SEQUENCE    0 Mak  1 Mtk  2 Mtd  3 Mad  4 Mae  5 Mad  6 Mad  7 Mad  8 Mad
            9 Mak  10 Mak  11 Mtk  12 Man  13 Mak  14 Mae  15 Mak  16 Mak
            17 Mak  18 Man
  GENE      0 nysA [UP:Q9L4W5]; 1-2 nysB [UP:Q9L4W4]; 3-8 nysC [UP:Q9L4W3];
            9-14 nysI [UP:Q9L4W3]; 15-17 nysJ [UP:Q9L4X2]; 18 nysK [UP:Q9L4X1]
  ORGANISM  Streptomyces noursei
REMARK      Same as: D00202
COMMENT     Source: Streptomyces noursei [TAX:1971]
DBLINKS     CAS: 1400-61-9
            PubChem: 8801
            LIPIDMAPS: LMPK06000001
            3DMET: B05214
            NIKKAJI: J9.846I
ATOM        65
            1   C1y C    34.7629  -15.2796
            2   O2a O    34.7629  -16.6820
            3   C1y C    33.5512  -14.5784
            4   O2x O    35.9745  -14.5784
            5   C1c C    33.5512  -17.3830
            6   C1y C    33.5443  -13.1762
            7   O1a O    32.3326  -15.2865
            8   C1y C    35.9745  -13.1762
            9   C1b C    33.5512  -18.7853
            10  C2b C    32.3871  -16.7090
            11  C1y C    34.7629  -12.4750
            12  N1a N    32.3326  -12.4819
            13  C1a C    37.1862  -12.4750
            14  C1c C    34.7696  -19.4863
            15  C2b C    31.1754  -17.4171
            16  O1a O    34.7629  -11.0728
            17  C1c C    34.7696  -20.8887
            18  O1a O    35.9813  -18.7853
            19  C2b C    29.9570  -16.7159
            20  C1c C    33.5579  -21.5899
            21  C6a C    35.9813  -21.5830
            22  C2b C    28.7453  -17.4171
            23  C1b C    32.3462  -20.8954
            24  O1a O    33.5648  -22.9854
            25  O6a O    35.9882  -22.9854
            26  O6a O    37.1999  -20.8818
            27  C2b C    27.5336  -16.7159
            28  C5a C    31.1414  -21.5966
            29  C2b C    26.3152  -17.4171
            30  C1b C    29.9297  -20.9024
            31  O5a O    31.1414  -22.9990
            32  C2b C    25.1035  -16.7226
            33  C1c C    28.7180  -21.6035
            34  C2b C    23.8918  -17.4238
            35  C1c C    27.5063  -20.9091
            36  O1a O    28.7180  -23.0057
            37  C1b C    22.6732  -16.7226
            38  C1b C    26.2947  -21.6103
            39  O1a O    27.5063  -19.5069
            40  C1b C    21.4615  -17.4238
            41  C1b C    25.0830  -20.9160
            42  C2b C    20.2500  -16.7226
            43  C1c C    23.8713  -21.6172
            44  C2b C    19.0314  -17.4307
            45  C1b C    22.6665  -20.9227
            46  O1a O    23.8782  -23.0194
            47  C2b C    17.8197  -16.7295
            48  C1c C    21.4548  -21.6239
            49  C2b C    16.6080  -17.4307
            50  C1b C    20.2431  -20.9296
            51  O1a O    21.4548  -23.0263
            52  C1c C    15.3896  -16.7295
            53  C1c C    19.0314  -21.6308
            54  C1c C    14.1780  -17.4374
            55  C1a C    15.3896  -15.3272
            56  C1b C    17.8197  -20.9363
            57  O1a O    19.0383  -23.0330
            58  C1c C    14.1780  -18.8329
            59  O1a O    12.9663  -16.7363
            60  C7a C    16.6080  -21.6375
            61  C1c C    15.3964  -19.5341
            62  C1a C    12.9663  -19.5408
            63  O7a O    15.3964  -20.9363
            64  O6a O    16.6150  -23.0397
            65  C1a C    16.6080  -18.8329
BOND        66
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    8  13 1 #Up
            13    9  14 1
            14   10  15 2
            15   11  16 1 #Down
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 2
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 1
            27   23  28 1
            28   27  29 2
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   30  33 1
            33   32  34 2
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   35  38 1
            38   35  39 1
            39   37  40 1
            40   38  41 1
            41   40  42 1
            42   41  43 1
            43   42  44 2
            44   43  45 1
            45   43  46 1
            46   44  47 1
            47   45  48 1
            48   47  49 2
            49   48  50 1
            50   48  51 1
            51   49  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   53  57 1
            57   54  58 1
            58   54  59 1
            59   56  60 1
            60   58  61 1
            61   58  62 1
            62   60  63 1
            63   60  64 2
            64   61  65 1
            65    8  11 1
            66   61  63 1
///
ENTRY       C06573            PK        Compound
NAME        Amphotericin B
FORMULA     C47H73NO17
MASS        923.4879
SEQUENCE    0 Mak  1 Mtk  2 Mtd  3 Mad  4 Mad  5 Mad  6 Mad  7 Mad  8 Mad
            9 Mak  10 Mak  11 Mtk  12 Man  13 Mak  14 Mak  15 Mae  16 Mak
            17 Mak  18 Man
  GENE      0 amphA [UP:Q93NW8]; 1-2 amphB [UP:Q93NW7]; 3-8 amphC [UP:Q93NW6];
            9-14 amphI [UP:Q93NX9]; 15-17 amphJ [UP:Q93NX8]; 18 amphK
            [UP:Q93NX7]
  ORGANISM  Streptomyces nodosus
REMARK      Same as: D00203
COMMENT     Source: Streptomyces nodosus [TAX:40318]
PATHWAY     map01052  Type I polyketide structures
DBLINKS     CAS: 1397-89-3
            PubChem: 8802
            ChEBI: 2682
            LIPIDMAPS: LMPK06000002
            3DMET: B02075
            NIKKAJI: J3.666H
ATOM        65
            1   C1y C    29.7211  -15.6126
            2   C1y C    30.9385  -14.9057
            3   O2x O    28.4992  -14.9115
            4   C1b C    29.7211  -17.0089
            5   C1y C    30.9385  -13.5094
            6   C6a C    32.1544  -15.6068
            7   C1z C    28.4992  -13.5094
            8   C1c C    28.5109  -17.7100
            9   C1x C    29.7211  -12.8083
            10  O1a O    32.1485  -12.8025
            11  O6a O    32.1544  -17.0089
            12  O6a O    33.3646  -14.9057
            13  C1b C    27.2948  -12.8142
            14  O1a O    28.4933  -12.1071
            15  O2a O    28.5167  -19.1121
            16  C2b C    27.3065  -17.0206
            17  C1c C    26.0845  -13.5151
            18  C1y C    27.3065  -19.8191
            19  C2b C    26.0962  -17.7158
            20  C1b C    24.8674  -12.8200
            21  O1a O    26.0845  -14.9174
            22  C1y C    27.3124  -21.2282
            23  O2x O    26.0962  -19.1181
            24  C2b C    24.8860  -17.0335
            25  C1c C    23.6572  -13.5211
            26  C1y C    26.1022  -21.9295
            27  O1a O    28.5297  -21.9164
            28  C1y C    24.8860  -19.8191
            29  C2b C    23.6689  -17.7346
            30  C1c C    22.4471  -12.8259
            31  O1a O    23.6631  -14.9232
            32  C1y C    24.8860  -21.2282
            33  N1a N    26.1022  -23.3314
            34  C1a C    23.6631  -19.1308
            35  C2b C    22.4587  -17.0393
            36  C1b C    21.2427  -13.5339
            37  O1a O    22.4471  -11.4236
            38  O1a O    23.6689  -21.9352
            39  C2b C    21.2544  -17.7405
            40  C1b C    20.0253  -12.8386
            41  C2b C    20.0442  -17.0452
            42  C1c C    18.8151  -13.5399
            43  C2b C    18.8268  -17.7463
            44  C1b C    17.6049  -12.8446
            45  O1a O    18.8151  -14.9418
            46  C2b C    17.6166  -17.0510
            47  C1c C    16.3947  -13.5456
            48  C2b C    16.4064  -17.7522
            49  C1b C    15.1833  -12.8503
            50  O1a O    16.4006  -14.9478
            51  C2b C    15.2021  -17.0568
            52  C7a C    13.9731  -13.5516
            53  C2b C    13.9789  -17.7580
            54  O7a O    12.7629  -12.8563
            55  O6a O    13.9731  -14.9535
            56  C2b C    12.7688  -17.0627
            57  C1c C    11.5527  -13.5573
            58  C2b C    11.5586  -17.7639
            59  C1c C    11.5527  -14.9595
            60  C1a C    10.3355  -12.8563
            61  C1c C    10.3355  -17.0627
            62  C1c C    10.3355  -15.6607
            63  C1a C    12.7688  -15.6607
            64  C1a C     9.1336  -17.7639
            65  O1a O     9.1336  -14.9595
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1 #Up
            15    8  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   20  25 1
            25   22  26 1
            26   22  27 1 #Up
            27   23  28 1
            28   24  29 2
            29   25  30 1
            30   25  31 1 #Up
            31   26  32 1
            32   26  33 1 #Up
            33   28  34 1 #Up
            34   29  35 1
            35   30  36 1
            36   30  37 1 #Up
            37   32  38 1 #Down
            38   35  39 2
            39   36  40 1
            40   39  41 1
            41   40  42 1
            42   41  43 2
            43   42  44 1
            44   42  45 1 #Up
            45   43  46 1
            46   44  47 1
            47   46  48 2
            48   47  49 1
            49   47  50 1 #Up
            50   48  51 1
            51   49  52 1
            52   51  53 2
            53   52  54 1
            54   52  55 2
            55   53  56 1
            56   54  57 1
            57   56  58 2
            58   57  59 1
            59   57  60 1 #Down
            60   58  61 1
            61   59  62 1
            62   59  63 1 #Down
            63   61  64 1 #Down
            64   62  65 1 #Up
            65    7   9 1
            66   28  32 1
            67   61  62 1
///
ENTRY       C06574                      Compound
NAME        Ampicillin;
            Anhydrous ampicillin
FORMULA     C16H19N3O4S
MASS        349.1096
REMARK      Same as: D00204
DBLINKS     CAS: 69-53-4
            PubChem: 8803
            ChEBI: 28971
            PDB-CCD: AIC
            3DMET: B02076
            NIKKAJI: J4.515B
ATOM        24
            1   C1y C    25.3227  -14.8703
            2   C5x C    25.3227  -16.2752
            3   N1y N    26.7275  -16.2752
            4   C1y C    26.7275  -14.8703
            5   C1y C    28.0620  -16.6965
            6   C1z C    28.9047  -15.5726
            7   S2x S    28.0620  -14.4488
            8   C1a C    29.8882  -16.5560
            9   C1a C    29.8882  -14.5893
            10  C6a C    28.5536  -18.0310
            11  O6a O    29.9583  -18.0310
            12  O6a O    27.7107  -19.1548
            13  N1b N    24.1286  -14.1679
            14  C5a C    22.9346  -14.8703
            15  O5x O    24.1286  -16.9775
            16  O5a O    22.9346  -16.2752
            17  C1c C    21.7151  -14.1728
            18  C8y C    20.5228  -14.8680
            19  N1a N    21.7151  -12.7716
            20  C8x C    19.3092  -14.1674
            21  C8x C    18.0958  -14.8680
            22  C8x C    18.0958  -16.2693
            23  C8x C    19.3092  -16.9699
            24  C8x C    20.5228  -16.2693
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
///
ENTRY       C06575                      Compound
NAME        p-Cymene
FORMULA     C10H14
MASS        134.1096
REMARK
REACTION    R05266
PATHWAY     ko00621  Biphenyl degradation
ENZYME      1.14.13.-
DBLINKS     CAS: 99-87-6
            PubChem: 8804
            ChEBI: 28768
            LIPIDMAPS: LMPR0102090014
            KNApSAcK: C00003040
            3DMET: B00975
            NIKKAJI: J11.621A
ATOM        10
            1   C8y C    28.8400  -17.9940
            2   C1c C    28.8400  -19.3906
            3   C8x C    27.6238  -17.2900
            4   C8x C    30.0503  -17.2900
            5   C1a C    27.6297  -20.0889
            6   C1a C    30.0562  -20.0832
            7   C8x C    27.6238  -15.8877
            8   C8x C    30.0503  -15.8877
            9   C8y C    28.8400  -15.1951
            10  C1a C    28.8400  -13.7927
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2
///
ENTRY       C06576                      Compound
NAME        p-Cumic alcohol
FORMULA     C10H14O
MASS        150.1045
REACTION    R05232 R05266
PATHWAY     ko00621  Biphenyl degradation
ENZYME      1.14.13.-
DBLINKS     CAS: 536-60-7
            PubChem: 8805
            3DMET: B00976
            NIKKAJI: J6.353C
ATOM        11
            1   C8y C    28.8805  -18.3662
            2   C8x C    27.6646  -17.6740
            3   C8x C    30.0907  -17.6740
            4   C1c C    28.8805  -19.7684
            5   C8x C    27.6646  -16.2720
            6   C8x C    30.0907  -16.2720
            7   C1a C    27.6705  -20.4723
            8   C1a C    30.0964  -20.4666
            9   C8y C    28.8805  -15.5738
            10  C1b C    28.8805  -14.1716
            11  O1a O    27.6705  -13.4735
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 1
            11    6   9 2
///
ENTRY       C06577                      Compound
NAME        4-Isopropylbenzaldehyde;
            p-Cumic aldehyde;
            Cuminaldehyde
FORMULA     C10H12O
MASS        148.0888
REACTION    R05232 R05235
PATHWAY     ko00621  Biphenyl degradation
ENZYME      1.2.1.29
DBLINKS     CAS: 122-03-2
            PubChem: 8806
            KNApSAcK: C00003039
            3DMET: B00977
            NIKKAJI: J5.347C
ATOM        11
            1   C8y C    28.8812  -18.3725
            2   C8x C    27.6641  -17.6703
            3   C8x C    30.0867  -17.6703
            4   C1c C    28.8812  -19.7711
            5   C8x C    27.6641  -16.2718
            6   C8x C    30.0867  -16.2718
            7   C1a C    27.6699  -20.4733
            8   C1a C    30.0984  -20.4733
            9   C8y C    28.8812  -15.5696
            10  C4a C    28.8812  -14.1711
            11  O4a O    27.6699  -13.4689
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     9  10 1
            10   10  11 2
            11    6   9 2
///
ENTRY       C06578                      Compound
NAME        p-Cumate
FORMULA     C10H12O2
MASS        164.0837
REACTION    R05235 R05247
PATHWAY     ko00621  Biphenyl degradation
ENZYME      1.2.1.29        1.14.12.-
DBLINKS     CAS: 536-66-3
            PubChem: 8807
            ChEBI: 25822 28122
            3DMET: B00978
            NIKKAJI: J6.354A
ATOM        12
            1   C8y C    28.8400  -18.3381
            2   C1c C    28.8400  -19.7421
            3   C8x C    27.6233  -17.6420
            4   C8x C    30.0450  -17.6420
            5   C1a C    27.6291  -20.4383
            6   C1a C    30.0567  -20.4383
            7   C8x C    27.6233  -16.2380
            8   C8x C    30.0450  -16.2380
            9   C8y C    28.8400  -15.5419
            10  C6a C    28.8400  -14.1379
            11  O6a O    30.0567  -13.4417
            12  O6a O    27.6291  -13.4417
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    8   9 2
///
ENTRY       C06579                      Compound
NAME        cis-2,3-Dihydroxy-2,3-dihydro-p-cumate;
            cis-5,6-Dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylate
FORMULA     C10H14O4
MASS        198.0892
REACTION    R05240 R05247
PATHWAY     ko00621  Biphenyl degradation
ENZYME      1.3.1.58        1.14.12.-
DBLINKS     PubChem: 8808
            ChEBI: 18242
            NIKKAJI: J2.374.143A
ATOM        14
            1   C2y C    28.2150  -18.3378
            2   C1y C    29.4198  -17.6419
            3   C2x C    26.9984  -17.6419
            4   C1c C    28.2150  -19.7415
            5   C1y C    29.4198  -16.2381
            6   O1a O    30.6363  -18.3378
            7   C2x C    26.9984  -16.2381
            8   C1a C    27.0043  -20.4376
            9   C1a C    29.4315  -20.4376
            10  C2y C    28.2150  -15.5422
            11  O1a O    30.6363  -15.5422
            12  C6a C    28.2150  -14.1442
            13  O6a O    29.4315  -13.4424
            14  O6a O    27.0043  -13.4424
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14    7  10 2
///
ENTRY       C06580                      Compound
NAME        2,3-Dihydroxy-p-cumate
FORMULA     C10H12O4
MASS        196.0736
REACTION    R05240 R05248
PATHWAY     ko00621  Biphenyl degradation
ENZYME      1.3.1.58        1.13.11.-
DBLINKS     PubChem: 8809
            ChEBI: 16725 36647
            3DMET: B00979
            NIKKAJI: J1.608.435B
ATOM        14
            1   C8y C    28.2164  -18.3382
            2   C8y C    29.4221  -17.6391
            3   C8x C    26.9987  -17.6391
            4   C1c C    28.2164  -19.7422
            5   C8y C    29.4221  -16.2409
            6   O1a O    30.6340  -18.3382
            7   C8x C    26.9987  -16.2409
            8   C1a C    27.0045  -20.4472
            9   C1a C    29.4281  -20.4413
            10  C8y C    28.2164  -15.5360
            11  O1a O    30.6340  -15.5360
            12  C6a C    28.2164  -14.1378
            13  O6a O    29.4281  -13.4387
            14  O6a O    27.0045  -13.4387
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14    7  10 2
///
ENTRY       C06581                      Compound
NAME        2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate
FORMULA     C10H12O6
MASS        228.0634
REACTION    R05248 R05377
PATHWAY     ko00621  Biphenyl degradation
ENZYME      1.13.11.-       4.1.1.-
DBLINKS     PubChem: 8810
            3DMET: B00980
            NIKKAJI: J2.762.445F
ATOM        16
            1   C2c C    28.2552  -15.5518
            2   C2b C    27.0374  -16.2485
            3   C2c C    29.4615  -16.2485
            4   C6a C    28.2552  -14.1465
            5   C2b C    27.0374  -17.6480
            6   C6a C    29.4673  -17.6480
            7   O1a O    30.6734  -15.5518
            8   O6a O    29.4673  -13.4498
            9   O6a O    27.0432  -13.4438
            10  C5a C    28.2552  -18.3506
            11  O6a O    30.6734  -18.3447
            12  O6a O    29.4744  -18.9947
            13  C1c C    28.2552  -19.7500
            14  O5a O    28.3005  -16.9922
            15  C1a C    29.4673  -20.4526
            16  C1a C    27.0432  -20.4526
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   13  16 1
///
ENTRY       C06582                      Compound
NAME        2-Hydroxy-6-oxo-7-methylocta-2,4-dienoate
FORMULA     C9H12O4
MASS        184.0736
REACTION    R05364 R05377
PATHWAY     ko00621  Biphenyl degradation
ENZYME      3.7.1.-         4.1.1.-
DBLINKS     PubChem: 8811
            3DMET: B00981
            NIKKAJI: J2.762.452I
ATOM        13
            1   C5a C    28.2611  -17.2799
            2   C1c C    28.2669  -18.6785
            3   C2b C    27.0498  -16.5835
            4   O5a O    28.1024  -15.9223
            5   C1a C    27.0555  -19.3807
            6   C1a C    29.4783  -19.3807
            7   C2b C    27.0498  -15.1790
            8   C2b C    28.2669  -14.4826
            9   C2c C    29.4725  -15.1790
            10  C6a C    29.4725  -16.5835
            11  O1a O    30.6839  -14.4826
            12  O6a O    29.4608  -17.9822
            13  O6a O    30.8239  -17.1399
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
///
ENTRY       C06584                      Compound
NAME        4-Chlorobiphenyl;
            1-Chloro-4-phenyl benzene;
            4-Monochloro-biphenyl
FORMULA     C12H9Cl
MASS        188.0393
REACTION    R05261 R05262
PATHWAY     ko00621  Biphenyl degradation
ENZYME      1.14.12.18
DBLINKS     CAS: 2051-62-9
            PubChem: 8812
            ChEBI: 27757
            3DMET: B00982
            NIKKAJI: J47.611K
ATOM        13
            1   C8y C    28.8405  -17.3072
            2   C8y C    30.0516  -16.6144
            3   C8x C    28.8405  -18.7105
            4   C8x C    27.6292  -16.6144
            5   C8x C    31.2629  -17.3131
            6   C8x C    30.0516  -15.2168
            7   C8x C    27.6292  -19.4093
            8   C8x C    26.4122  -17.3072
            9   C8x C    32.4799  -16.6144
            10  C8x C    31.2687  -14.5121
            11  C8y C    26.4122  -18.7105
            12  C8x C    32.4799  -15.2168
            13  X   Cl   25.2070  -19.4152
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 2
            12   11  13 1
            13    8  11 2
            14   10  12 1
///
ENTRY       C06585                      Compound
NAME        cis-2,3-Dihydro-2,3-dihydroxy-4'-chlorobiphenyl
FORMULA     C12H11ClO2
MASS        222.0448
REACTION    R05241 R05261 R05262
PATHWAY     ko00621  Biphenyl degradation
ENZYME      1.3.1.56        1.14.12.18
DBLINKS     PubChem: 8813
            ChEBI: 28974
            NIKKAJI: J2.762.455C
ATOM        15
            1   C2y C    30.0696  -17.2668
            2   C8y C    28.8523  -17.9657
            3   C1y C    30.0696  -15.8631
            4   C2x C    31.2811  -17.9716
            5   C8x C    28.8523  -19.3695
            6   C8x C    27.6466  -17.2610
            7   C1y C    31.2811  -15.1700
            8   O1a O    28.8523  -15.1700
            9   C2x C    32.4925  -17.2668
            10  C8x C    27.6466  -20.0625
            11  C8x C    26.4293  -17.9657
            12  C2x C    32.4925  -15.8689
            13  O1a O    31.2811  -13.7663
            14  C8y C    26.4293  -19.3695
            15  X   Cl   25.2236  -20.0625
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Up
            13   10  14 1
            14   14  15 1
            15    9  12 2
            16   11  14 2
///
ENTRY       C06586                      Compound
NAME        2,3-Dihydroxy-4'-chlorobiphenyl
FORMULA     C12H9ClO2
MASS        220.0291
REACTION    R05241 R05245
PATHWAY     ko00621  Biphenyl degradation
ENZYME      1.3.1.56        1.13.11.39
DBLINKS     PubChem: 8814
            ChEBI: 28979
            3DMET: B00983
            NIKKAJI: J681.467K
ATOM        15
            1   C8y C    30.0696  -17.2668
            2   C8y C    28.8523  -17.9657
            3   C8y C    30.0696  -15.8631
            4   C8x C    31.2811  -17.9716
            5   C8x C    28.8523  -19.3695
            6   C8x C    27.6466  -17.2610
            7   C8y C    31.2811  -15.1700
            8   O1a O    28.8523  -15.1700
            9   C8x C    32.4925  -17.2668
            10  C8x C    27.6466  -20.0625
            11  C8x C    26.4293  -17.9657
            12  C8x C    32.4925  -15.8689
            13  O1a O    31.2811  -13.7663
            14  C8y C    26.4293  -19.3695
            15  X   Cl   25.2236  -20.0625
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   14  15 1
            15    9  12 2
            16   11  14 2
///
ENTRY       C06587                      Compound
NAME        2-Hydroxy-6-oxo-6-(4'-chlorophenyl)-hexa-2,4-dienoate
FORMULA     C12H9ClO4
MASS        252.0189
REACTION    R05245 R05359
PATHWAY     ko00621  Biphenyl degradation
ENZYME      1.13.11.39      3.7.1.8
DBLINKS     PubChem: 8815
            3DMET: B00984
            NIKKAJI: J2.762.473A
ATOM        17
            1   C8y C    27.6256  -18.3641
            2   C5a C    28.8397  -17.6577
            3   C8x C    27.6256  -19.7652
            4   C8x C    26.4113  -17.6577
            5   C2b C    30.0539  -18.3525
            6   O5a O    28.8397  -16.2626
            7   C8x C    26.4113  -20.4657
            8   C8x C    25.1912  -18.3641
            9   C2b C    31.2623  -17.6577
            10  C8y C    25.1912  -19.7652
            11  C2b C    31.2565  -16.2568
            12  X   Cl   23.9828  -20.4657
            13  C2c C    32.4649  -15.5563
            14  C6a C    32.4649  -14.1610
            15  O1a O    33.6790  -16.2568
            16  O6a O    33.6733  -13.4605
            17  O6a O    31.2565  -13.4664
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17    8  10 2
///
ENTRY       C06588                      Compound
NAME        Biphenyl;
            Phenylbenzene;
            1,1'-Biphenyl;
            1,1'-Diphenyl
FORMULA     C12H10
MASS        154.0783
REACTION    R05263 R05264
PATHWAY     ko00621  Biphenyl degradation
            ko01100  Metabolic pathways
ENZYME      1.14.12.18
DBLINKS     CAS: 92-52-4
            PubChem: 8816
            ChEBI: 17097
            3DMET: B00985
            NIKKAJI: J3.929B
ATOM        12
            1   C8x C    16.0514  -17.7514
            2   C8x C    15.3760  -19.0477
            3   C8x C    16.1003  -20.2458
            4   C8x C    17.5000  -20.2176
            5   C8y C    18.1754  -18.9913
            6   C8x C    17.4511  -17.7932
            7   C8y C    19.5754  -18.9913
            8   C8x C    20.2723  -20.1980
            9   C8x C    21.6723  -20.1979
            10  C8x C    22.3721  -18.9854
            11  C8x C    21.6753  -17.7786
            12  C8x C    20.2753  -17.7788
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
///
ENTRY       C06589                      Compound
NAME        cis-2,3-Dihydro-2,3-dihydroxybiphenyl;
            cis-3-Phenylcyclohexa-3,5-diene-1,2-diol;
            (1S,2R)-3-Phenylcyclohexa-3,5-diene-1,2-diol
FORMULA     C12H12O2
MASS        188.0837
REACTION    R05239 R05263 R05264
PATHWAY     ko00621  Biphenyl degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.56        1.14.12.18
DBLINKS     PubChem: 8817
            ChEBI: 15599
            NIKKAJI: J658.815H
ATOM        14
            1   C2y C    28.9396  -16.5825
            2   C8y C    27.6582  -17.2788
            3   C1y C    30.0810  -17.2788
            4   C2x C    28.8754  -15.1780
            5   C8x C    27.6582  -18.6775
            6   C8x C    26.4528  -16.5766
            7   C1y C    31.2981  -16.5825
            8   O1a O    30.0810  -18.6833
            9   C2x C    30.0867  -14.4817
            10  C8x C    26.4528  -19.3798
            11  C8x C    25.2355  -17.2788
            12  C2x C    31.2981  -15.1839
            13  O1a O    32.5095  -17.2847
            14  C8x C    25.2355  -18.6775
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Down
            13   10  14 1
            14    9  12 2
            15   11  14 2
///
ENTRY       C06592                      Compound
NAME        NDP-N-methyl-L-glucosamine
FORMULA     C12H24NO14P2R
REACTION    R05512 R06365
PATHWAY     ko00521  Streptomycin biosynthesis
DBLINKS     PubChem: 8818
ATOM        30
            1   C1y C    32.6182  -20.3396
            2   C1y C    32.9766  -21.6859
            3   C1y C    34.3680  -21.7590
            4   C1y C    34.8722  -20.4577
            5   O2x O    33.7881  -19.5850
            6   C1y C    20.6167  -20.6738
            7   C1y C    20.6167  -22.0762
            8   C1y C    21.8349  -22.7808
            9   C1y C    23.0462  -22.0762
            10  C1y C    23.0462  -20.6738
            11  O2x O    21.8349  -19.9762
            12  C1b C    19.4015  -19.9755
            13  O1a O    21.8368  -24.1832
            14  N1b N    24.2621  -22.7800
            15  O1a O    19.4015  -22.7815
            16  O2b O    24.2621  -19.9770
            17  P1b P    25.6623  -19.9762
            18  O1a O    18.1855  -20.6598
            19  C1a C    25.4720  -23.4715
            20  O1c O    25.6617  -18.5738
            21  O1c O    25.6606  -21.3786
            22  O2c O    27.0646  -19.9762
            23  P1b P    28.4669  -19.9762
            24  O2b O    29.8693  -19.9762
            25  O1c O    28.4669  -18.5738
            26  O1c O    28.4669  -21.3786
            27  C1b C    31.2717  -19.9762
            28  R   R    36.2199  -20.0970
            29  O1a O    35.1348  -22.9364
            30  O1a O    32.0982  -22.7771
BOND        31
            1     7  15 1 #Up
            2     4   5 1
            3    10  16 1 #Down
            4     5   1 1
            5    16  17 1
            6     6   7 1
            7    12  18 1
            8     7   8 1
            9    14  19 1
            10    8   9 1
            11   17  20 2
            12    9  10 1
            13   17  21 1
            14   10  11 1
            15   17  22 1
            16   11   6 1
            17   22  23 1
            18   23  24 1
            19    6  12 1 #Down
            20   23  25 2
            21    1   2 1
            22   23  26 1
            23    8  13 1 #Down
            24   24  27 1
            25    1  27 1 #Up
            26    2   3 1
            27    4  28 1 #Up
            28    9  14 1 #Up
            29    3  29 1 #Down
            30    3   4 1
            31    2  30 1 #Down
///
ENTRY       C06593                      Compound
NAME        epsilon-Caprolactam
FORMULA     C6H11NO
MASS        113.0841
REACTION    R05356
PATHWAY     ko00930  Caprolactam degradation
            ko01100  Metabolic pathways
ENZYME      3.5.2.-
DBLINKS     CAS: 105-60-2
            PubChem: 8819
            ChEBI: 28579
            KNApSAcK: C00000318
            PDB-CCD: ICC
            3DMET: B00986
            NIKKAJI: J3.605F
ATOM        8
            1   C5x C    28.9217  -16.1250
            2   C1x C    30.1802  -16.7454
            3   N1x N    27.6575  -16.7162
            4   O5x O    28.9334  -14.7262
            5   C1x C    30.4786  -18.1092
            6   C1x C    27.3297  -18.0799
            7   C1x C    29.5947  -19.1920
            8   C1x C    28.1901  -19.1862
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   8 1
///
ENTRY       C06594                      Compound
NAME        1,2,4-Trichlorobenzene;
            Trichlorobenzene A
FORMULA     C6H3Cl3
MASS        179.93
REACTION    R05483 R06831 R06849
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
            ko01100  Metabolic pathways
ENZYME      1.14.12.-
DBLINKS     CAS: 120-82-1
            PubChem: 8820
            ChEBI: 28222
            3DMET: B00987
            NIKKAJI: J2.482A
ATOM        9
            1   C8y C    29.4326  -16.2556
            2   C8y C    28.2207  -15.5530
            3   C8x C    29.4326  -17.6546
            4   X   Cl   30.6444  -15.5530
            5   C8x C    27.0089  -16.2556
            6   X   Cl   28.2265  -14.1540
            7   C8y C    28.2207  -18.3571
            8   C8x C    27.0089  -17.6546
            9   X   Cl   28.2265  -19.7564
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     5   8 2
            8     7   9 1
            9     7   8 1
///
ENTRY       C06596                      Compound
NAME        gamma-Pentachlorocyclohexene
FORMULA     C6H5Cl5
MASS        251.8834
REACTION    R05386 R05387
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
ENZYME      4.5.1.-
DBLINKS     CAS: 319-94-8
            PubChem: 8822
            NIKKAJI: J818.175F
ATOM        11
            1   C1y C    28.8400  -17.6662
            2   C1y C    30.0561  -16.9623
            3   C1y C    27.6239  -16.9680
            4   X   Cl   28.8457  -19.0685
            5   C1y C    30.0445  -15.5658
            6   X   Cl   31.2722  -17.6546
            7   C2y C    27.6298  -15.5658
            8   X   Cl   26.4194  -17.6722
            9   C2x C    28.8343  -14.8675
            10  X   Cl   31.2606  -14.8616
            11  X   Cl   26.4137  -14.8675
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7   9 2
///
ENTRY       C06597                      Compound
NAME        1,3,4,6-Tetrachloro-1,4-cyclohexadiene
FORMULA     C6H4Cl4
MASS        215.9067
REACTION    R05369 R05387 R05483
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
            ko01100  Metabolic pathways
ENZYME      3.8.1.5         4.5.1.-
DBLINKS     PubChem: 8823
            ChEBI: 513
            NIKKAJI: J1.263.661J
ATOM        10
            1   C1y C    27.6465  -17.6736
            2   C2y C    27.6816  -16.2704
            3   C2x C    28.8749  -18.3430
            4   X   Cl   26.2431  -18.4071
            5   C2x C    28.7993  -15.5428
            6   X   Cl   26.3832  -15.6010
            7   C2y C    30.0041  -17.6096
            8   C1y C    30.0335  -16.2064
            9   X   Cl   31.3026  -18.2733
            10  X   Cl   31.2269  -15.4788
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1 #Up
            10    7   8 1
///
ENTRY       C06598                      Compound
NAME        2,4,5-Trichloro-2,5-cyclohexadiene-1-ol;
            1-Hydroxyl-2,4,5-trichloro-2,5-cyclohexadiene
FORMULA     C6H5Cl3O
MASS        197.9406
REACTION    R05369 R05370 R05484
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
ENZYME      3.8.1.5
DBLINKS     PubChem: 8824
            ChEBI: 28989
            NIKKAJI: J1.263.658J
ATOM        10
            1   C1y C    30.0525  -16.2371
            2   C2y C    30.0525  -17.6429
            3   C2x C    28.8400  -15.5401
            4   O1a O    31.2650  -15.5401
            5   C2x C    28.8400  -18.3399
            6   X   Cl   31.2650  -18.3399
            7   C2y C    27.6275  -16.2371
            8   C1y C    27.6275  -17.6429
            9   X   Cl   26.4150  -15.5401
            10  X   Cl   26.4150  -18.3399
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1 #Either
            10    7   8 1
///
ENTRY       C06599                      Compound
NAME        2,5-Dichloro-2,5-cyclohexadiene-1,4-diol;
            1,4-Dihydroxyl-2,5-dichloro-2,5-cyclohexadiene
FORMULA     C6H6Cl2O2
MASS        179.9745
REACTION    R05243 R05370
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.-         3.8.1.5
DBLINKS     PubChem: 8825
            NIKKAJI: J1.263.660A
ATOM        10
            1   C1y C    27.6275  -17.6429
            2   C2y C    27.6275  -16.2371
            3   C2x C    28.8400  -18.3399
            4   O1a O    26.4150  -18.3399
            5   C2x C    28.8400  -15.5401
            6   X   Cl   26.4150  -15.5401
            7   C2y C    30.0525  -17.6429
            8   C1y C    30.0525  -16.2371
            9   X   Cl   31.2650  -18.3399
            10  O1a O    31.2650  -15.5401
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1 #Either
            10    7   8 1
///
ENTRY       C06600                      Compound
NAME        2,5-Dichlorohydroquinone;
            2,5-Dichloro-1,4-benzenediol
FORMULA     C6H4Cl2O2
MASS        177.9588
REACTION    R05243 R05269 R05446 R05447
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
            ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.-         1.14.13.-       1.97.1.-
DBLINKS     CAS: 824-69-1
            PubChem: 8826
            3DMET: B00989
            NIKKAJI: J134.688A
ATOM        10
            1   C8y C    27.6226  -17.6364
            2   C8y C    27.6284  -16.2318
            3   C8x C    28.8283  -18.3388
            4   O1a O    26.4051  -18.3271
            5   C8x C    28.8458  -15.5412
            6   X   Cl   26.4227  -15.5235
            7   C8y C    30.0457  -17.6424
            8   C8y C    30.0574  -16.2493
            9   X   Cl   31.2573  -18.3505
            10  O1a O    31.2749  -15.5586
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    7   8 2
///
ENTRY       C06601                      Compound
NAME        Chlorohydroquinone;
            1,4-Dihydroxyl-2-chlorobenzene;
            Chloroquinol
FORMULA     C6H5ClO2
MASS        143.9978
REACTION    R05267 R05269
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
ENZYME      1.97.1.-
DBLINKS     CAS: 615-67-8
            PubChem: 8827
            ChEBI: 27675
            3DMET: B00990
            NIKKAJI: J86.748I
ATOM        9
            1   C8y C    30.1269  -17.6304
            2   C8y C    30.0686  -16.2309
            3   C8x C    28.8390  -18.3213
            4   X   Cl   31.2690  -18.3390
            5   C8x C    28.8565  -15.5225
            6   O1a O    31.2866  -15.5400
            7   C8y C    27.6326  -17.6186
            8   C8x C    27.6443  -16.2134
            9   O1a O    26.4205  -18.3096
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     5   8 2
            8     7   9 1
            9     7   8 1
///
ENTRY       C06602                      Compound
NAME        2,5-Dichlorophenol;
            2,5-DCP
FORMULA     C6H4Cl2O
MASS        161.9639
REACTION    R05484
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
DBLINKS     CAS: 583-78-8
            PubChem: 8828
            ChEBI: 27929
            3DMET: B00991
            NIKKAJI: J1.634I
ATOM        9
            1   C8y C     0.0000    0.6414
            2   C8y C     0.7138    0.2276
            3   C8x C    -0.7138    0.2276
            4   O1a O     0.0034    1.4655
            5   C8x C     0.7138   -0.5966
            6   X   Cl    1.4276    0.6414
            7   C8y C    -0.7138   -0.5966
            8   C8x C     0.0000   -1.0069
            9   X   Cl   -1.4276   -1.0103
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     5   8 2
            8     7   9 1
            9     7   8 1
///
ENTRY       C06603                      Compound
NAME        cis,trans-4-Hydroxymuconic semialdehyde;
            4-Hydroxymuconic semialdehyde
FORMULA     C6H6O4
MASS        142.0266
REACTION    R05236 R05246
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
ENZYME      1.2.1.61        1.13.11.-
DBLINKS     PubChem: 8829
            ChEBI: 18301
            3DMET: B00992
            NIKKAJI: J2.762.479K
ATOM        10
            1   C2c C    27.6715  -18.3378
            2   C2b C    26.4602  -17.6416
            3   C2b C    28.8885  -17.6416
            4   O1a O    27.6715  -19.7422
            5   C2b C    26.4602  -16.2372
            6   C4a C    30.0998  -18.3378
            7   C6a C    27.6715  -15.5408
            8   O4a O    31.3110  -17.6416
            9   O6a O    28.8885  -16.2372
            10  O6a O    27.6715  -14.1424
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2
///
ENTRY       C06604                      Compound
NAME        Parathion;
            O,O-Diethyl O-p-nitrophenyl phosphorothioate;
            Thiophos;
            DNTP
FORMULA     C10H14NO5PS
MASS        291.033
REMARK
REACTION    R05259 R05346 R05421 R08579
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
ENZYME      1.14.14.1       1.14.-.-        3.1.8.1
DBLINKS     CAS: 56-38-2
            PubChem: 8830
            ChEBI: 27928
            NIKKAJI: J2.318C
ATOM        18
            1   P1a P    22.7522  -16.9590
            2   S0  S    23.7990  -15.9819
            3   O2b O    21.6232  -17.9435
            4   O2b O    21.6257  -15.9721
            5   C1b C    20.3695  -15.9721
            6   C1a C    19.6783  -14.7750
            7   C1b C    20.3670  -17.9435
            8   C1a C    19.6754  -19.1414
            9   O2b O    23.9485  -17.9459
            10  C8y C    25.3443  -17.9459
            11  C8x C    26.0354  -19.1430
            12  C8x C    27.4312  -19.1431
            13  C8y C    28.1292  -17.9343
            14  C8x C    27.4381  -16.7373
            15  C8x C    26.0423  -16.7372
            16  N2b N    29.5399  -17.9344 #+
            17  O3a O    30.3863  -16.2912
            18  O3a O    30.2336  -19.1361 #-
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1
            7     7   8 1
            8     1   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13  16 1
            17   16  17 2
            18   16  18 1
///
ENTRY       C06605                      Compound
NAME        Aminoparathion
FORMULA     C10H16NO3PS
MASS        261.0589
REACTION    R05346 R05485
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
DBLINKS     CAS: 3735-01-1
            PubChem: 8831
            3DMET: B00993
            NIKKAJI: J124.965G
ATOM        16
            1   P1a P    21.6300  -16.9400
            2   S0  S    22.6800  -15.9600
            3   O2b O    20.5800  -17.9200
            4   O2b O    20.5800  -15.9600
            5   C1b C    19.3200  -15.9600
            6   C1a C    18.6200  -14.7700
            7   C1b C    19.3200  -17.9200
            8   C1a C    18.6200  -19.1100
            9   O2b O    22.8200  -17.9200
            10  C8y C    24.2200  -17.9200
            11  C8x C    24.8500  -19.1100
            12  C8x C    26.2500  -19.1100
            13  C8y C    26.9500  -17.9200
            14  C8x C    26.2500  -16.7300
            15  C8x C    24.9200  -16.7300
            16  N1a N    28.3500  -17.9200
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 1
            6     3   7 1
            7     7   8 1
            8     1   9 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13  16 1
///
ENTRY       C06606                      Compound
NAME        Paraoxon;
            O,O-Diethyl-O-p-nitrophenylphosphoric acid
FORMULA     C10H14NO6P
MASS        275.0559
REMARK
COMMENT     parasympathomimetic
            organophosphate pesticide
REACTION    R05259 R05548 R08579
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
ENZYME      1.14.14.1       1.14.-.-        3.1.8.1
DBLINKS     CAS: 311-45-5
            PubChem: 8832
            ChEBI: 27827
            NIKKAJI: J5.657J
ATOM        18
            1   P1b P    27.2929  -17.3653
            2   O2b O    27.9949  -18.5745
            3   C8y C    29.3982  -18.5708
            4   C8x C    30.0997  -17.3521
            5   C8x C    30.1061  -19.7803
            6   C8x C    31.4971  -17.3484
            7   C8x C    31.5035  -19.7766
            8   C8y C    32.1991  -18.5634
            9   N2b N    33.5966  -18.5597 #+
            10  O3a O    34.3681  -16.9267
            11  O3a O    34.3746  -19.9149 #-
            12  O2b O    26.5929  -16.1528
            13  O3b O    28.6454  -16.5253
            14  O2b O    26.0805  -18.0653
            15  C1b C    25.2001  -16.1529
            16  C1a C    24.5073  -14.9534
            17  C1b C    24.6805  -18.0653
            18  C1a C    23.9904  -19.2609
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 2
            10    9  11 1
            11    7   8 2
            12    1  12 1
            13    1  13 2
            14    1  14 1
            15   12  15 1
            16   15  16 1
            17   14  17 1
            18   17  18 1
///
ENTRY       C06607                      Compound
NAME        Diethylthiophosphoric acid;
            DETP
FORMULA     C4H11O3PS
MASS        170.0167
REACTION    R05421 R05485 R05486
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
ENZYME      3.1.8.1
DBLINKS     CAS: 5871-17-0
            PubChem: 8833
            PDB-CCD: DPJ
            3DMET: B00994
            NIKKAJI: J81.110F
ATOM        9
            1   P1a P    30.0633  -15.6003
            2   O2b O    28.8538  -14.9082
            3   O2b O    30.0633  -17.0018
            4   O1c O    31.1742  -14.7454
            5   S0  S    28.7947  -16.5247
            6   C1b C    27.6383  -15.6060
            7   C1b C    31.2788  -17.6997
            8   C1a C    26.4288  -14.9082
            9   C1a C    31.2788  -19.1011
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
///
ENTRY       C06608                      Compound
NAME        Diethylphosphoric acid;
            O,O-Diethylphosphoric acid
FORMULA     C4H11O4P
MASS        154.0395
REACTION    R05486 R05548
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
ENZYME      3.1.8.1
DBLINKS     CAS: 598-02-7
            PubChem: 8834
            PDB-CCD: DPF
            3DMET: B00995
            NIKKAJI: J1.649G
ATOM        9
            1   P1b P    30.0671  -15.6015
            2   O2b O    28.8489  -14.9046
            3   O2b O    30.0671  -17.0014
            4   O1c O    31.1741  -14.7465
            5   O1c O    28.8673  -16.6614
            6   C1b C    27.6365  -15.6015
            7   C1b C    31.2795  -17.7043
            8   C1a C    26.4241  -14.9046
            9   C1a C    31.2854  -19.1040
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     7   9 1
///
ENTRY       C06609                      Compound
NAME        trans-1,3-Dichloropropene;
            trans-3-Chloroallyl chloride
FORMULA     C3H4Cl2
MASS        109.969
REACTION    R05367
PATHWAY     ko00641  3-Chloroacrylic acid degradation
            ko01100  Metabolic pathways
ENZYME      3.8.1.5
DBLINKS     CAS: 10061-02-6
            PubChem: 8835
            ChEBI: 18624
            3DMET: B00996
            NIKKAJI: J4.434B
ATOM        5
            1   C2b C    28.8400  -17.2902
            2   C1b C    30.0545  -16.5895
            3   C2b C    27.6255  -16.5955
            4   X   Cl   31.2691  -17.2786
            5   X   Cl   26.4109  -17.2962
BOND        4
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
///
ENTRY       C06610                      Compound
NAME        cis-1,3-Dichloropropene
FORMULA     C3H4Cl2
MASS        109.969
REACTION    R05368
PATHWAY     ko00641  3-Chloroacrylic acid degradation
            ko01100  Metabolic pathways
ENZYME      3.8.1.5
DBLINKS     CAS: 10061-01-5
            PubChem: 8836
            ChEBI: 18809
            3DMET: B00997
            NIKKAJI: J4.433D
ATOM        5
            1   C2b C    28.2480  -17.9921
            2   C1b C    29.4577  -17.2842
            3   C2b C    27.0384  -17.2958
            4   X   Cl   30.6673  -17.9863
            5   X   Cl   27.0444  -15.8916
BOND        4
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
///
ENTRY       C06611                      Compound
NAME        trans-3-Chloro-2-propene-1-ol;
            trans-3-Chloroallyl alcohol
FORMULA     C3H5ClO
MASS        92.0029
REACTION    R05233 R05367
PATHWAY     ko00641  3-Chloroacrylic acid degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.1         3.8.1.5
DBLINKS     CAS: 4643-06-5
            PubChem: 8837
            ChEBI: 28960
            3DMET: B00998
            NIKKAJI: J353.538J
ATOM        5
            1   C2b C     0.0000   -0.1655
            2   C1b C     0.7172    0.2483
            3   C2b C    -0.7172    0.2448
            4   O1a O     1.4345   -0.1586
            5   X   Cl   -1.4345   -0.1690
BOND        4
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
///
ENTRY       C06612                      Compound
NAME        cis-3-Chloro-2-propene-1-ol;
            cis-3-Chloroallyl alcohol
FORMULA     C3H5ClO
MASS        92.0029
REACTION    R05234 R05368
PATHWAY     ko00641  3-Chloroacrylic acid degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.1         3.8.1.5
DBLINKS     PubChem: 8838
            ChEBI: 28967
            3DMET: B00999
            NIKKAJI: J353.537A
ATOM        5
            1   C2b C    28.2481  -17.9918
            2   C1b C    29.4515  -17.2842
            3   C2b C    27.0332  -17.2900
            4   O1a O    30.6664  -17.9860
            5   X   Cl   27.0450  -15.8922
BOND        4
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
///
ENTRY       C06613                      Compound
NAME        trans-3-Chloroallyl aldehyde;
            trans-3-Chloro-2-propenal
FORMULA     C3H3ClO
MASS        89.9872
REACTION    R05233 R05237
PATHWAY     ko00641  3-Chloroacrylic acid degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.1         1.2.1.3
DBLINKS     PubChem: 8839
            3DMET: B01000
            NIKKAJI: J83.949C
ATOM        5
            1   C2b C    28.8400  -17.2902
            2   C4a C    30.0545  -16.5895
            3   C2b C    27.6255  -16.5955
            4   O4a O    31.2691  -17.2786
            5   X   Cl   26.4109  -17.2962
BOND        4
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
///
ENTRY       C06614                      Compound
NAME        trans-3-Chloroacrylic acid
FORMULA     C3H3ClO2
MASS        105.9822
REACTION    R05237 R05371
PATHWAY     ko00641  3-Chloroacrylic acid degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.3         3.8.1.-
DBLINKS     CAS: 2345-61-1
            PubChem: 8840
            3DMET: B01001
            NIKKAJI: J1.807D
ATOM        6
            1   C2b C    28.8452  -18.0094
            2   C6a C    30.0625  -17.3129
            3   C2b C    27.6338  -17.3188
            4   O6a O    31.2796  -18.0034
            5   O6a O    30.0625  -15.9143
            6   X   Cl   26.4166  -18.0211
BOND        5
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       C06615                      Compound
NAME        cis-3-Chloroacrylic acid
FORMULA     C3H3ClO2
MASS        105.9822
REACTION    R05238 R05372
PATHWAY     ko00641  3-Chloroacrylic acid degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.3         3.8.1.-
DBLINKS     CAS: 1609-93-4
            PubChem: 8841
            3DMET: B01002
            NIKKAJI: J1.773F
ATOM        6
            1   C2b C    28.2344  -18.0308
            2   C6a C    29.4332  -17.2925
            3   C2b C    27.0177  -17.3634
            4   O6a O    30.6497  -17.9599
            5   O6a O    29.4154  -15.8753
            6   X   Cl   27.0177  -15.9639
BOND        5
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 2
            5     3   6 1
///
ENTRY       C06616                      Compound
NAME        Erythromycin C
FORMULA     C36H65NO13
MASS        719.4456
REMARK
REACTION    R05520 R05522 R06506
PATHWAY     ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8842
            ChEBI: 42355
            LIPIDMAPS: LMPK04000009
            3DMET: B05215
            NIKKAJI: J15.156D
ATOM        50
            1   C1y C    30.9749  -24.2720
            2   C1y C    29.7258  -25.0016
            3   O2a O    32.1891  -24.9957
            4   C1z C    30.9749  -22.8477
            5   C1y C    29.7258  -26.4317
            6   C1a C    28.7158  -23.9799
            7   C1y C    33.4208  -24.2720
            8   C1x C    29.7258  -22.1355
            9   C1a C    32.1833  -22.3748
            10  O1a O    31.1850  -21.4058
            11  O2a O    30.9633  -27.0564
            12  C1y C    28.4940  -27.1439
            13  C1y C    34.1272  -25.5035
            14  O2x O    34.1272  -23.0637
            15  C1y C    29.7258  -20.6994
            16  C1y C    31.6462  -28.2355
            17  C7x C    27.2623  -26.4317
            18  C1a C    28.4940  -28.5917
            19  C1y C    35.5281  -25.5035
            20  O1a O    33.3274  -26.6420
            21  C1y C    35.5281  -23.0637
            22  C5x C    28.4940  -19.9755
            23  C1a C    30.9749  -19.9755
            24  C1x C    31.6404  -29.6015
            25  O2x O    32.8195  -27.5643
            26  O7x O    27.2623  -25.0016
            27  O6a O    26.4275  -27.0097
            28  C1x C    36.2286  -24.2777
            29  N1c N    36.6666  -26.5369
            30  C1a C    36.2286  -21.8319
            31  C1y C    27.2623  -20.6994
            32  O5x O    28.4940  -18.5513
            33  C1z C    32.8021  -30.2845
            34  C1y C    33.9988  -28.2588
            35  C1y C    26.0072  -24.2720
            36  C1a C    37.7522  -25.8189
            37  C1a C    37.8223  -27.2490
            38  C1y C    27.2623  -22.1355
            39  C1a C    26.0072  -19.9755
            40  C1y C    33.9871  -29.6191
            41  C1a C    33.6659  -31.3411
            42  O1a O    31.9673  -31.4112
            43  C1a C    35.1547  -27.5583
            44  C1z C    26.0072  -22.8477
            45  C1b C    24.7638  -24.9841
            46  O1a O    28.4881  -22.8417
            47  O1a O    35.1487  -30.2845
            48  C1a C    24.8047  -22.0479
            49  O1a O    26.0597  -21.4524
            50  C1a C    24.7521  -26.4200
BOND        52
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Down
            11    5  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15   16  11 1 #Down
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   19  29 1 #Down
            29   21  30 1 #Down
            30   22  31 1
            31   22  32 2
            32   24  33 1
            33   25  34 1
            34   26  35 1
            35   29  36 1
            36   29  37 1
            37   31  38 1
            38   31  39 1 #Up
            39   33  40 1
            40   33  41 1 #Up
            41   33  42 1 #Down
            42   34  43 1 #Up
            43   35  44 1
            44   35  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   44  48 1 #Down
            48   44  49 1 #Up
            49   45  50 1
            50   21  28 1
            51   34  40 1
            52   38  44 1
///
ENTRY       C06620                      Compound
NAME        dTDP-3,4-dioxo-2,6-dideoxy-D-glucose
FORMULA     C16H22N2O14P2
MASS        528.0546
REACTION    R05518 R05526
ENZYME      1.1.1.-         4.2.1.-
DBLINKS     PubChem: 8846
            ChEBI: 28511
            NIKKAJI: J2.762.492H
ATOM        34
            1   C1y C     2.9483    0.3483
            2   N4y N     3.7552    0.5724
            3   O2x O     2.2793    0.8310
            4   C1x C     2.6966   -0.4310
            5   C8y C     4.3517   -0.0138
            6   C8x C     3.9655    1.3828
            7   C1y C     1.6207    0.3483
            8   C1y C     1.8690   -0.4310
            9   N4x N     5.1552    0.2138
            10  O5x O     4.1241   -0.8172
            11  C8y C     4.7724    1.6069
            12  C1b C     0.8345    0.6138
            13  O1a O     1.3793   -1.1000
            14  C8y C     5.3655    1.0207
            15  C1a C     4.9828    2.4241
            16  O2b O     0.2207    0.0586
            17  O5x O     6.1724    1.2448
            18  P1b P    -0.6034    0.0621
            19  O2c O    -1.4276    0.0621
            20  O1c O    -0.6034   -0.7586
            21  O1c O    -0.6034    0.8862
            22  P1b P    -2.2483    0.0621
            23  O2b O    -3.0793    0.0690
            24  O1c O    -2.2483   -0.7586
            25  O1c O    -2.2483    0.8862
            26  C1y C    -3.7862   -0.3379
            27  C1x C    -3.7931   -1.1655
            28  O2x O    -4.5000    0.0759
            29  C5x C    -4.5138   -1.5759
            30  C1y C    -5.2172   -0.3276
            31  C5x C    -5.2241   -1.1517
            32  O5x O    -4.5172   -2.4138
            33  C1a C    -5.9241    0.0862
            34  O5x O    -5.9517   -1.5621
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1 #Up
            33   31  34 2
            34    7   8 1
            35   11  14 1
            36   30  31 1
///
ENTRY       C06622                      Compound
NAME        dTDP-4-oxo-2,6-dideoxy-L-glucose
FORMULA     C16H24N2O14P2
MASS        530.0703
REACTION    R05527
ENZYME      5.1.3.-
DBLINKS     PubChem: 8848
            ChEBI: 28176
            NIKKAJI: J2.762.504E
ATOM        34
            1   C1y C     2.9483    0.3517
            2   N4y N     3.7552    0.5724
            3   O2x O     2.2793    0.8310
            4   C1x C     2.6966   -0.4310
            5   C8y C     4.3517   -0.0138
            6   C8x C     3.9655    1.3828
            7   C1y C     1.6207    0.3517
            8   C1y C     1.8690   -0.4310
            9   N4x N     5.1552    0.2103
            10  O5x O     4.1241   -0.8172
            11  C8y C     4.7724    1.6069
            12  C1b C     0.8345    0.6138
            13  O1a O     1.3793   -1.1000
            14  C8y C     5.3655    1.0207
            15  C1a C     4.9828    2.4172
            16  O2b O     0.2207    0.0586
            17  O5x O     6.1724    1.2448
            18  P1b P    -0.6034    0.0586
            19  O2c O    -1.4276    0.0586
            20  O1c O    -0.6034   -0.7621
            21  O1c O    -0.6034    0.8862
            22  P1b P    -2.2483    0.0586
            23  O2b O    -3.0793    0.0690
            24  O1c O    -2.2483   -0.7621
            25  O1c O    -2.2483    0.8862
            26  C1y C    -3.7862   -0.3414
            27  C1x C    -3.7931   -1.1655
            28  O2x O    -4.5000    0.0793
            29  C1y C    -4.5103   -1.5724
            30  C1y C    -5.2172   -0.3276
            31  C5x C    -5.2241   -1.1517
            32  O1a O    -4.5172   -2.4138
            33  C1a C    -5.9241    0.0862
            34  O5x O    -5.9517   -1.5621
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Up
            32   30  33 1 #Down
            33   31  34 2
            34    7   8 1
            35   11  14 1
            36   30  31 1
///
ENTRY       C06624                      Compound
NAME        Oxytetracycline;
            Oxytetracycline anhydrous
FORMULA     C22H24N2O9
MASS        460.1482
REMARK
COMMENT     Source: Streptomyces rimosus [TAX:1927]
REACTION    R05461
PATHWAY     ko00253  Tetracycline biosynthesis
            ko01057  Biosynthesis of type II polyketide products
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 79-57-2
            PubChem: 8850
            ChEBI: 27701
            LIPIDMAPS: LMPK07000005
            3DMET: B02077
            NIKKAJI: J3.847D
ATOM        33
            1   C1y C    23.3688  -17.1859
            2   C1z C    23.3455  -18.5596
            3   C1y C    22.1872  -16.4874
            4   C1y C    24.5678  -16.5107
            5   C2y C    22.1579  -19.2348
            6   C5x C    24.5271  -19.2640
            7   O1a O    23.3338  -19.9275
            8   C1y C    20.9823  -17.1626
            9   O1a O    22.1755  -14.8222
            10  C2y C    25.7436  -17.2151
            11  N1c N    24.5853  -15.1370
            12  C2y C    20.9706  -18.5363
            13  O1a O    22.2163  -20.6143
            14  C2y C    25.7260  -18.5945
            15  O5x O    24.5037  -20.6376
            16  C1z C    19.7948  -16.4640
            17  O1a O    26.9542  -16.5456
            18  C1a C    25.7901  -14.4618
            19  C1a C    24.5970  -13.4723
            20  C5x C    19.7831  -19.2231
            21  C5a C    26.9135  -19.2988
            22  C8y C    18.5958  -17.1509
            23  C1a C    19.8007  -14.6708
            24  C8y C    18.5899  -18.5305
            25  O5x O    19.7774  -20.6027
            26  N1a N    28.1125  -18.6294
            27  O5a O    26.8901  -20.6783
            28  C8x C    17.4025  -16.4640
            29  C8y C    17.4025  -19.2174
            30  C8x C    16.2094  -17.1509
            31  C8x C    16.2094  -18.5305
            32  O1a O    17.4083  -20.5968
            33  O1a O    18.5830  -15.7644
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 2
            12    5  13 1
            13    6  14 1
            14    6  15 2
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   11  19 1
            19   12  20 1
            20   14  21 1
            21   16  22 1
            22   16  23 1 #Down
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 2
            27   22  28 2
            28   24  29 2
            29   28  30 1
            30   29  31 1
            31   29  32 1
            32    8  12 1
            33   10  14 2
            34   22  24 1
            35   30  31 2
            36   16  33 1 #Up
///
ENTRY       C06625                      Compound
NAME        Malonamoyl-CoA
FORMULA     C24H39N8O18P3S
MASS        852.1316
REACTION    R05457 R05464 R06641
PATHWAY     ko00253  Tetracycline biosynthesis
            ko01056  Biosynthesis of type II polyketide backbone
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8851
            ChEBI: 28334
            3DMET: B05216
            NIKKAJI: J2.762.505C
ATOM        54
            1   N4y N     0.4138    2.1931
            2   C1y C    -0.2862    2.0035
            3   C8y C     0.9828    1.7414
            4   C8x C     0.6759    2.8724
            5   O2x O    -0.8759    2.4345
            6   C1y C    -0.5034    1.3310
            7   C8y C     1.5931    2.1379
            8   N5x N     1.0241    1.0172
            9   N5x N     1.4000    2.8379
            10  C1y C    -1.4621    2.0138
            11  C1y C    -1.2379    1.3310
            12  O1a O    -0.0724    0.7483
            13  C8y C     2.2414    1.8138
            14  C8x C     1.6759    0.6862
            15  C1b C    -2.1379    2.2276
            16  O2b O    -1.6000    0.8138
            17  N5x N     2.2828    1.0862
            18  N1a N     2.8690    2.1759
            19  O2b O    -3.1172    1.7621
            20  P1b P    -2.3655    0.8207
            21  P1b P    -4.3207    1.2448
            22  O1c O    -3.0690    0.8034
            23  O1c O    -2.3724    0.0966
            24  O1c O    -2.3103    1.5035
            25  O2c O    -4.3241   -0.2103
            26  O1c O    -4.3310    1.9517
            27  O1c O    -5.0448    1.2552
            28  P1b P    -4.3241   -1.6965
            29  O2b O    -3.5414   -1.6965
            30  O1c O    -4.3276   -2.4793
            31  O1c O    -5.0379   -1.6965
            32  C1b C    -2.8655   -1.3035
            33  C1d C    -2.1897   -1.6931
            34  C1c C    -1.5103   -1.3000
            35  C1a C    -2.1862   -2.4759
            36  C1a C    -2.1931   -0.9103
            37  C5a C    -0.8828   -1.6621
            38  O1a O    -1.5138   -0.5172
            39  N1b N    -0.2069   -1.2690
            40  O5a O    -0.8862   -2.4448
            41  C1b C     0.4690   -1.6586
            42  C1b C     1.1448   -1.2655
            43  C5a C     1.8207   -1.6552
            44  N1b N     2.5000   -1.2621
            45  O5a O     1.8172   -2.4379
            46  C1b C     3.1759   -1.6517
            47  C1b C     3.8517   -1.2552
            48  S2a S     4.5276   -1.6448
            49  C5a C     5.2035   -1.2517
            50  C1b C     5.8793   -1.6414
            51  O5a O     5.2000   -0.4690
            52  C5a C     6.5552   -1.2483
            53  N1a N     7.2310   -1.6379
            54  O5a O     6.5517   -0.4655
BOND        56
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54    7   9 1
            55   10  11 1
            56   14  17 1
///
ENTRY       C06626                      Compound
NAME        4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline
FORMULA     C20H14ClNO8
MASS        431.0408
REMARK
REACTION    R05456 R05460
PATHWAY     ko00253  Tetracycline biosynthesis
            ko01057  Biosynthesis of type II polyketide products
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8852
            LIPIDMAPS: LMPK07000006
            NIKKAJI: J2.762.506A
ATOM        30
            1   C1z C     0.9034   -0.2517
            2   C1y C     0.9172    0.5759
            3   C5x C     0.1897   -0.6552
            4   C5x C     1.6103   -0.6724
            5   O1a O     0.8966   -1.0759
            6   C1x C     0.2034    1.0000
            7   C5x C     1.6345    0.9828
            8   C8y C    -0.5241   -0.2379
            9   O5x O     0.1828   -1.4862
            10  C2y C     2.3345   -0.2724
            11  O5x O     1.6000   -1.5000
            12  C8y C    -0.5172    0.5897
            13  C2y C     2.3448    0.5552
            14  O5x O     1.6310    1.8069
            15  C8y C    -1.2414   -0.6483
            16  C5a C     3.0448   -0.6931
            17  C8y C    -1.2345    1.0103
            18  O1a O     3.0690    0.9621
            19  C8y C    -1.9586   -0.2345
            20  O1a O    -1.2483   -1.4724
            21  N1a N     3.7724   -0.2897
            22  O5a O     3.0345   -1.5241
            23  C8y C    -1.9552    0.5966
            24  C1a C    -1.2310    1.8379
            25  C8y C    -2.6690   -0.6448
            26  C8y C    -2.6690    1.0138
            27  C8x C    -3.3897   -0.2345
            28  O1a O    -2.6690   -1.4759
            29  C8x C    -3.3897    0.5966
            30  X   Cl   -2.6690    1.8379
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    8  15 2
            15   10  16 1
            16   12  17 2
            17   13  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   17  24 1
            24   19  25 2
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30    8  12 1
            31   10  13 2
            32   19  23 1
            33   27  29 2
///
ENTRY       C06627                      Compound
NAME        4-Dedimethylamino-4-oxo-anhydrotetracycline
FORMULA     C20H15NO8
MASS        397.0798
REMARK
REACTION    R05456 R05458 R05462
PATHWAY     ko00253  Tetracycline biosynthesis
            ko01057  Biosynthesis of type II polyketide products
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8853
            LIPIDMAPS: LMPK07000007
            3DMET: B05217
            NIKKAJI: J2.762.510J
ATOM        29
            1   C8y C    -0.6172   -0.1759
            2   C8y C    -0.6103    0.6517
            3   C5x C     0.0966   -0.5931
            4   C8y C    -1.3345   -0.5862
            5   C1x C     0.1103    1.0621
            6   C8y C    -1.3276    1.0724
            7   C1z C     0.8138   -0.1862
            8   O5x O     0.0897   -1.4207
            9   C8y C    -2.0483   -0.1690
            10  O1a O    -1.3414   -1.4069
            11  C1y C     0.8241    0.6414
            12  C8y C    -2.0448    0.6586
            13  C1a C    -1.3207    1.9035
            14  C5x C     1.5207   -0.6069
            15  O1a O     0.8034   -1.0103
            16  C8y C    -2.7621   -0.5828
            17  C5x C     1.5414    1.0448
            18  C8x C    -2.7621    1.0759
            19  C2y C     2.2414   -0.2069
            20  O5x O     1.5069   -1.4379
            21  C8x C    -3.4828   -0.1690
            22  O1a O    -2.7621   -1.4103
            23  C2y C     2.2517    0.6207
            24  O5x O     1.5379    1.8724
            25  C8x C    -3.4828    0.6586
            26  C5a C     2.9552   -0.6310
            27  O1a O     2.9793    1.0241
            28  N1a N     3.6793   -0.2276
            29  O5a O     2.9414   -1.4586
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   16  21 2
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 2
            25   19  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 2
            29    7  11 1
            30    9  12 1
            31   19  23 2
            32   21  25 1
///
ENTRY       C06628                      Compound
NAME        4-Hydroxy-6-methylpretetramide
FORMULA     C20H15NO7
MASS        381.0849
REACTION    R05462 R05463
PATHWAY     ko00253  Tetracycline biosynthesis
            ko01057  Biosynthesis of type II polyketide products
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8854
            3DMET: B01003
            NIKKAJI: J147.317D
ATOM        28
            1   C8y C    -0.5862   -0.2103
            2   C8y C    -0.5793    0.6172
            3   C8y C     0.1241   -0.6276
            4   C8y C    -1.3035   -0.6207
            5   C8x C     0.1414    1.0276
            6   C8y C    -1.2966    1.0379
            7   C8y C     0.8414   -0.2241
            8   O1a O     0.1207   -1.4586
            9   C8y C    -2.0207   -0.2069
            10  O1a O    -1.3138   -1.4448
            11  C8y C     0.8517    0.6034
            12  C8y C    -2.0172    0.6241
            13  C1a C    -1.2931    1.8655
            14  C8y C     1.5483   -0.6448
            15  C8y C    -2.7345   -0.6172
            16  C8y C     1.5724    1.0103
            17  C8x C    -2.7345    1.0379
            18  C8y C     2.2690   -0.2448
            19  O1a O     1.5345   -1.4724
            20  C8x C    -3.4552   -0.2069
            21  O1a O    -2.7310   -1.4483
            22  C8y C     2.2828    0.5828
            23  O1a O     1.5655    1.8345
            24  C8x C    -3.4552    0.6241
            25  C5a C     2.9828   -0.6655
            26  O1a O     3.0069    0.9897
            27  N1a N     3.7069   -0.2655
            28  O5a O     2.9724   -1.4966
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   14  18 1
            18   14  19 1
            19   15  20 2
            20   15  21 1
            21   16  22 1
            22   16  23 1
            23   17  24 2
            24   18  25 1
            25   22  26 1
            26   25  27 1
            27   25  28 2
            28    7  11 1
            29    9  12 1
            30   18  22 2
            31   20  24 1
///
ENTRY       C06629                      Compound
NAME        6-Methylpretetramide
FORMULA     C20H15NO6
MASS        365.0899
REACTION    R05463 R05464
PATHWAY     ko00253  Tetracycline biosynthesis
            ko01057  Biosynthesis of type II polyketide products
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8855
            3DMET: B01004
            NIKKAJI: J2.622.010F
ATOM        27
            1   C8y C    -0.5310   -0.1414
            2   C8y C    -0.5207    0.6862
            3   C8y C     0.1828   -0.5586
            4   C8y C    -1.2448   -0.5552
            5   C8x C     0.1966    1.0931
            6   C8y C    -1.2379    1.1035
            7   C8y C     0.9000   -0.1552
            8   O1a O     0.1759   -1.3897
            9   C8y C    -1.9621   -0.1379
            10  O1a O    -1.2552   -1.3759
            11  C8y C     0.9103    0.6724
            12  C8y C    -1.9586    0.6897
            13  C1a C    -1.2345    1.9345
            14  C8y C     1.6069   -0.5759
            15  C8y C    -2.6759   -0.5517
            16  C8x C     1.6310    1.0759
            17  C8x C    -2.6759    1.1069
            18  C8y C     2.3276   -0.1759
            19  O1a O     1.5931   -1.4069
            20  C8x C    -3.3966   -0.1379
            21  O1a O    -2.6724   -1.3793
            22  C8y C     2.3414    0.6517
            23  C8x C    -3.3966    0.6897
            24  C5a C     3.0414   -0.6000
            25  O1a O     3.0655    1.0586
            26  N1a N     3.7655   -0.1966
            27  O5a O     3.0276   -1.4276
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 2
            14    9  15 1
            15   11  16 2
            16   12  17 1
            17   14  18 1
            18   14  19 1
            19   15  20 2
            20   15  21 1
            21   16  22 1
            22   17  23 2
            23   18  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 2
            27    7  11 1
            28    9  12 1
            29   18  22 2
            30   20  23 1
///
ENTRY       C06630                      Compound
NAME        3-O-Mycarosylerythronolide B
FORMULA     C28H50O10
MASS        546.3404
REACTION    R05530 R05531
PATHWAY     ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.-
DBLINKS     PubChem: 8856
            ChEBI: 28343
            3DMET: B02078
            NIKKAJI: J941.080E
ATOM        38
            1   C1y C     1.2690   -2.0138
            2   O2a O     0.5138   -1.5655
            3   C1x C     1.2586   -2.8966
            4   O2x O     2.0345   -1.5759
            5   C1y C    -0.1414   -0.5655
            6   C1z C     2.0172   -3.3414
            7   C1y C     2.7931   -2.0276
            8   C1y C    -0.1414    0.2414
            9   C1y C    -0.8414   -0.9724
            10  C1y C     2.7862   -2.9069
            11  C1a C     2.4690   -3.9207
            12  O1a O     1.7069   -3.8793
            13  C1a C     3.5586   -1.5724
            14  C1y C     0.5552    0.6414
            15  C1a C    -0.7172    0.8138
            16  C7x C    -1.5379   -0.5655
            17  C1a C    -0.8414   -1.7759
            18  O1a O     3.5483   -3.3483
            19  C1z C     0.5552    1.4483
            20  O1a O     1.2448    0.2414
            21  O7x O    -1.5379    0.2414
            22  O6a O    -2.2345   -0.9724
            23  C1x C    -0.1414    1.8517
            24  C1a C     1.3207    1.2414
            25  O1a O     1.2448    1.8517
            26  C1y C    -2.2345    0.6414
            27  C1y C    -0.1414    2.6552
            28  C1y C    -2.2345    1.4483
            29  C1b C    -2.9379    0.2483
            30  C5x C    -0.8414    3.0621
            31  C1a C     0.5552    3.0621
            32  C1y C    -1.5379    1.8517
            33  C1a C    -2.9724    1.8724
            34  C1a C    -2.9448   -0.5552
            35  C1y C    -1.5379    2.6552
            36  O5x O    -0.8414    3.8690
            37  O1a O    -0.8448    1.4517
            38  C1a C    -2.2345    3.0621
BOND        39
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    6  12 1 #Down
            12    7  13 1 #Up
            13    8  14 1
            14    8  15 1 #Down
            15    9  16 1
            16    9  17 1 #Up
            17   10  18 1 #Down
            18   14  19 1
            19   14  20 1 #Down
            20   16  21 1
            21   16  22 2
            22   19  23 1
            23   19  24 1 #Down
            24   19  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1
            30   27  31 1 #Down
            31   28  32 1
            32   28  33 1 #Down
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   32  37 1 #Up
            37   35  38 1 #Up
            38    7  10 1
            39   32  35 1
///
ENTRY       C06633                      Compound
NAME        Erythromycin D
FORMULA     C36H65NO12
MASS        703.4507
REMARK
REACTION    R05522 R05531 R05532
PATHWAY     ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.-
DBLINKS     PubChem: 8859
            ChEBI: 28331
            LIPIDMAPS: LMPK04000010
            PDB-CCD: EY5
            3DMET: B05218
            NIKKAJI: J318B
ATOM        49
            1   C1y C    31.0159  -24.2721
            2   C1y C    29.7667  -24.9959
            3   O2a O    32.2300  -24.9900
            4   C1z C    31.0159  -22.8478
            5   C1y C    29.7667  -26.4318
            6   C1a C    28.7569  -23.9743
            7   C1y C    33.4617  -24.2721
            8   C1x C    29.7667  -22.1356
            9   C1a C    32.2243  -22.3750
            10  O1a O    31.2260  -21.4001
            11  O2a O    31.0043  -27.0564
            12  C1y C    28.5350  -27.1439
            13  C1y C    34.1622  -25.4979
            14  O2x O    34.1680  -23.0638
            15  C1y C    29.7667  -20.6937
            16  C1y C    31.6871  -28.2356
            17  C7x C    27.3034  -26.4318
            18  C1a C    28.5350  -28.5859
            19  C1y C    35.5632  -25.5038
            20  O1a O    33.3683  -26.6361
            21  C1y C    35.5689  -23.0638
            22  C5x C    28.5350  -19.9757
            23  C1a C    31.0159  -19.9757
            24  C1x C    31.6814  -29.5956
            25  O2x O    32.8604  -27.5585
            26  O7x O    27.3034  -24.9959
            27  O6a O    26.4687  -27.0097
            28  C1x C    36.2694  -24.2779
            29  N1c N    36.7014  -26.5369
            30  C1a C    36.2694  -21.8321
            31  C1y C    27.3034  -20.6937
            32  O5x O    28.5350  -18.5515
            33  C1z C    32.8430  -30.2844
            34  C1y C    34.0337  -28.2531
            35  C1y C    26.0484  -24.2721
            36  C1a C    37.7929  -25.8190
            37  C1a C    37.8630  -27.2491
            38  C1y C    27.3034  -22.1356
            39  C1a C    26.0484  -19.9757
            40  C1y C    34.0280  -29.6190
            41  C1a C    33.7068  -31.3409
            42  O1a O    32.0083  -31.4110
            43  C1a C    35.1953  -27.5585
            44  C1y C    26.0484  -22.8478
            45  C1b C    24.8050  -24.9843
            46  O1a O    28.5292  -22.8420
            47  O1a O    35.1896  -30.2787
            48  C1a C    24.8458  -22.0422
            49  C1a C    24.7933  -26.4143
BOND        51
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Down
            11    5  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15   16  11 1 #Down
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   19  29 1 #Down
            29   21  30 1 #Down
            30   22  31 1
            31   22  32 2
            32   24  33 1
            33   25  34 1
            34   26  35 1
            35   29  36 1
            36   29  37 1
            37   31  38 1
            38   31  39 1 #Up
            39   33  40 1
            40   33  41 1 #Up
            41   33  42 1 #Down
            42   34  43 1 #Up
            43   35  44 1
            44   35  45 1 #Down
            45   38  46 1 #Up
            46   40  47 1 #Down
            47   44  48 1 #Down
            48   45  49 1
            49   21  28 1
            50   34  40 1
            51   38  44 1
///
ENTRY       C06634                      Compound
NAME        Erythromycin E
FORMULA     C37H65NO14
MASS        747.4405
REMARK
REACTION    R05519
PATHWAY     ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8860
            ChEBI: 28239
            LIPIDMAPS: LMPK04000011
            3DMET: B05219
            NIKKAJI: J328J
ATOM        52
            1   C1z C    31.6974  -27.5570
            2   O2x O    31.0157  -26.3899
            3   C1x C    31.6917  -28.9030
            4   O2x O    30.2070  -28.6026
            5   O2x O    32.8589  -26.8868
            6   C1y C    29.7968  -25.7716
            7   C1z C    32.8357  -29.5848
            8   C1x C    28.5778  -27.9036
            9   C1y C    34.0201  -27.5742
            10  C1y C    28.5778  -26.4765
            11  C1y C    29.7968  -24.3505
            12  C1y C    34.0142  -28.9205
            13  O2a O    32.0096  -30.6998
            14  C1a C    33.6907  -30.6304
            15  C1a C    35.1639  -26.8868
            16  C7x C    27.3528  -25.7716
            17  C1y C    31.0331  -23.6341
            18  C1a C    28.7915  -23.3394
            19  O1a O    35.1582  -29.5791
            20  C1a C    32.5583  -31.9651
            21  O7x O    27.3528  -24.3505
            22  O6a O    26.5325  -26.3436
            23  O2a O    32.2348  -24.3447
            24  C1z C    31.0331  -22.2244
            25  C1y C    26.1108  -23.6341
            26  C1y C    33.4481  -23.6341
            27  C1x C    29.7968  -21.5195
            28  C1a C    32.2291  -21.7564
            29  O1a O    31.2353  -20.7915
            30  C1z C    26.1108  -22.2244
            31  C1b C    24.8802  -24.3390
            32  C1y C    34.1471  -24.8473
            33  O2x O    34.1530  -22.4323
            34  C1y C    29.7968  -20.0925
            35  C1y C    27.3528  -21.5195
            36  C1a C    24.9265  -21.4270
            37  O1a O    26.1628  -20.8436
            38  C1a C    24.8687  -25.7544
            39  C1y C    35.5337  -24.8473
            40  O1a O    33.3613  -25.9739
            41  C1y C    35.5394  -22.4382
            42  C5x C    28.5778  -19.3818
            43  C1a C    31.0331  -19.3818
            44  C1y C    27.3528  -20.0925
            45  O1a O    28.5662  -22.2128
            46  C1x C    36.2270  -23.6398
            47  N1c N    36.6603  -25.8757
            48  C1a C    36.2270  -21.2191
            49  O5x O    28.5778  -17.9723
            50  C1a C    26.1108  -19.3818
            51  C1a C    37.7349  -25.1593
            52  C1a C    37.8043  -26.5805
BOND        55
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Down
            13    7  14 1 #Up
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1
            17   11  18 1 #Down
            18   12  19 1 #Down
            19   13  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1 #Down
            23   17  24 1
            24   21  25 1
            25   26  23 1 #Down
            26   24  27 1
            27   24  28 1 #Down
            28   24  29 1 #Up
            29   25  30 1
            30   25  31 1 #Down
            31   26  32 1
            32   26  33 1
            33   27  34 1
            34   30  35 1
            35   30  36 1 #Down
            36   30  37 1 #Up
            37   31  38 1
            38   32  39 1
            39   32  40 1 #Up
            40   33  41 1
            41   34  42 1
            42   34  43 1 #Down
            43   35  44 1
            44   35  45 1 #Up
            45   39  46 1
            46   39  47 1 #Down
            47   41  48 1 #Down
            48   42  49 2
            49   44  50 1 #Up
            50   47  51 1
            51   47  52 1
            52   10   8 1 #Up
            53    9  12 1
            54   41  46 1
            55   42  44 1
///
ENTRY       C06635                      Compound
NAME        Erythronolide B
FORMULA     C21H38O7
MASS        402.2618
REACTION    R05270 R05530
PATHWAY     ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.-.-.-         2.4.1.-
DBLINKS     PubChem: 8861
            ChEBI: 27977
            3DMET: B02079
            NIKKAJI: J14.506H
ATOM        28
            1   C1y C    -1.4276   -0.3586
            2   C1y C    -1.4276    0.4621
            3   O7x O    -0.7207   -0.7724
            4   C1b C    -2.1448   -0.7586
            5   C1y C    -0.7207    0.8724
            6   C1a C    -2.1448    0.8724
            7   C7x C    -0.7207   -1.5931
            8   C1a C    -2.1517   -1.5828
            9   C1y C    -0.7207    1.6931
            10  O1a O    -0.0103    0.4655
            11  C1y C    -0.0069   -2.0000
            12  O6a O    -1.4276   -2.0000
            13  C5x C    -0.0069    2.1034
            14  C1a C    -1.4276    2.1034
            15  C1y C     0.7034   -1.5931
            16  C1a C    -0.0069   -2.8207
            17  C1y C     0.7034    1.6931
            18  O5x O    -0.0069    2.9241
            19  C1y C     0.7034   -0.7724
            20  O1a O     1.4103   -2.0000
            21  C1x C     0.7034    0.8724
            22  C1a C     1.4172    2.1034
            23  C1y C     1.4172   -0.3586
            24  C1a C    -0.0103   -0.3586
            25  C1z C     1.4172    0.4621
            26  O1a O     2.1172   -0.7724
            27  C1a C     2.3724    0.2414
            28  O1a O     2.1172    0.8724
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1
            17   13  18 2
            18   15  19 1
            19   15  20 1 #Down
            20   17  21 1
            21   17  22 1 #Down
            22   19  23 1
            23   19  24 1 #Down
            24   21  25 1
            25   23  26 1 #Down
            26   25  27 1 #Down
            27   25  28 1 #Up
            28   23  25 1
///
ENTRY       C06636                      Compound
NAME        1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane;
            DDD;
            Dichlorodiphenyldichloroethane
FORMULA     C14H10Cl4
MASS        317.9537
REMARK
REACTION    R05384 R05476
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
            ko01100  Metabolic pathways
ENZYME      4.5.1.-
DBLINKS     CAS: 72-54-8
            PubChem: 8862
            ChEBI: 27841
            3DMET: B01005
            NIKKAJI: J2.378G
ATOM        18
            1   C1c C    24.9200  -16.4222
            2   C8y C    26.1257  -17.1271
            3   C8y C    23.7086  -17.1271
            4   C1c C    24.9257  -15.0244
            5   C8x C    26.1257  -18.5307
            6   C8x C    27.3430  -16.4281
            7   C8x C    23.7086  -18.5249
            8   C8x C    22.4970  -16.4222
            9   X   Cl   26.1314  -14.3254
            10  X   Cl   23.7086  -14.3254
            11  C8x C    27.3430  -19.2239
            12  C8x C    28.5544  -17.1271
            13  C8x C    22.4970  -19.2239
            14  C8x C    21.2797  -17.1271
            15  C8y C    28.5544  -18.5307
            16  C8y C    21.2797  -18.5249
            17  X   Cl   29.7717  -19.2239
            18  X   Cl   20.0741  -19.2239
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1
            14   11  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   12  15 1
            19   14  16 2
///
ENTRY       C06637                      Compound
NAME        1-Chloro-2,2-bis(4'-chlorophenyl)ethylene;
            DDMU
FORMULA     C14H9Cl3
MASS        281.977
REACTION    R05255 R05268 R05384 R05398 R05497
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
            ko01100  Metabolic pathways
ENZYME      1.3.-.-         1.97.1.-        4.5.1.-
DBLINKS     CAS: 1022-22-6
            PubChem: 8863
            ChEBI: 27454
            3DMET: B01006
            NIKKAJI: J7.222B
ATOM        17
            1   C2c C    24.9203  -16.4581
            2   C8y C    26.1316  -17.1603
            3   C8y C    23.7089  -17.1546
            4   C2b C    24.9203  -15.0595
            5   C8x C    26.1316  -18.5590
            6   C8x C    27.3488  -16.4581
            7   C8x C    23.7089  -18.5590
            8   C8x C    22.4975  -16.4581
            9   X   Cl   23.7089  -14.3573
            10  C8x C    27.3488  -19.2613
            11  C8x C    28.5544  -17.1603
            12  C8x C    22.4975  -19.2554
            13  C8x C    21.2862  -17.1546
            14  C8y C    28.5544  -18.5590
            15  C8y C    21.2862  -18.5590
            16  X   Cl   29.7715  -19.2613
            17  X   Cl   20.0690  -19.2554
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    8  13 1
            13   10  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   11  14 1
            18   13  15 2
///
ENTRY       C06638                      Compound
NAME        1-Chloro-2,2-bis(4'-chlorophenyl)ethane;
            DDMS
FORMULA     C14H11Cl3
MASS        283.9926
REACTION    R05255 R05385 R05398 R05477
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
            ko01100  Metabolic pathways
ENZYME      1.3.-.-         4.5.1.-
DBLINKS     CAS: 2642-80-0
            PubChem: 8864
            ChEBI: 28555
            3DMET: B01007
            NIKKAJI: J71.387B
ATOM        17
            1   C1c C    24.9203  -16.4581
            2   C8y C    26.1316  -17.1603
            3   C8y C    23.7089  -17.1546
            4   C1b C    24.9203  -15.0595
            5   C8x C    26.1316  -18.5590
            6   C8x C    27.3488  -16.4581
            7   C8x C    23.7089  -18.5590
            8   C8x C    22.4975  -16.4581
            9   X   Cl   23.7089  -14.3573
            10  C8x C    27.3488  -19.2613
            11  C8x C    28.5544  -17.1603
            12  C8x C    22.4975  -19.2554
            13  C8x C    21.2862  -17.1546
            14  C8y C    28.5544  -18.5590
            15  C8y C    21.2862  -18.5590
            16  X   Cl   29.7715  -19.2613
            17  X   Cl   20.0690  -19.2554
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    8  13 1
            13   10  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   11  14 1
            18   13  15 2
///
ENTRY       C06639                      Compound
NAME        2,2-Bis(4'-chlorophenyl)ethanol;
            DDOH
FORMULA     C14H12Cl2O
MASS        266.0265
REACTION    R05251 R05477 R05478 R05481
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
DBLINKS     CAS: 2642-82-2
            PubChem: 8865
            ChEBI: 28410
            3DMET: B01008
            NIKKAJI: J2.162H
ATOM        17
            1   C1c C    24.9197  -16.4579
            2   C8y C    26.1313  -17.1602
            3   C8y C    23.7024  -17.1545
            4   C1b C    24.9197  -15.0590
            5   C8x C    26.1313  -18.5592
            6   C8x C    27.3489  -16.4579
            7   C8x C    23.7024  -18.5592
            8   C8x C    22.4965  -16.4579
            9   O1a O    26.1313  -14.3567
            10  C8x C    27.3489  -19.2616
            11  C8x C    28.5545  -17.1602
            12  C8x C    22.4965  -19.2557
            13  C8x C    21.2791  -17.1545
            14  C8y C    28.5545  -18.5592
            15  C8y C    21.2791  -18.5592
            16  X   Cl   29.7661  -19.2616
            17  X   Cl   20.0675  -19.2557
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    8  13 1
            13   10  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   11  14 1
            18   13  15 2
///
ENTRY       C06640                      Compound
NAME        Bis(4'-chlorophenyl)acetate;
            DDA
FORMULA     C14H10Cl2O2
MASS        280.0058
REACTION    R05251 R05376 R05479 R05481
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
            ko01100  Metabolic pathways
ENZYME      4.1.1.-
DBLINKS     CAS: 83-05-6
            PubChem: 8866
            3DMET: B01009
            NIKKAJI: J3.870I
ATOM        18
            1   C1c C    24.9200  -16.4284
            2   C8y C    26.1310  -17.1272
            3   C8y C    23.7031  -17.1272
            4   C6a C    24.9200  -15.0310
            5   C8x C    26.1310  -18.5246
            6   C8x C    27.3479  -16.4284
            7   C8x C    23.7031  -18.5246
            8   C8x C    22.4978  -16.4284
            9   O6a O    26.1369  -14.3264
            10  O6a O    23.7090  -14.3264
            11  C8x C    27.3479  -19.2290
            12  C8x C    28.5591  -17.1272
            13  C8x C    22.4978  -19.2290
            14  C8x C    21.2809  -17.1272
            15  C8y C    28.5591  -18.5246
            16  C8y C    21.2809  -18.5246
            17  X   Cl   29.7701  -19.2290
            18  X   Cl   20.0756  -19.2290
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1
            14   11  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   12  15 1
            19   14  16 2
///
ENTRY       C06641                      Compound
NAME        Bis(4'-chlorophenyl)methane;
            DDM
FORMULA     C13H10Cl2
MASS        236.016
REACTION    R05376 R05473
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
ENZYME      4.1.1.-
DBLINKS     CAS: 101-76-8
            PubChem: 8867
            ChEBI: 28763
            3DMET: B01010
            NIKKAJI: J8.624J
ATOM        15
            1   C8y C    30.0518  -16.2197
            2   C1b C    28.8400  -15.5173
            3   C8x C    30.0518  -17.6188
            4   C8x C    31.2693  -15.5173
            5   C8y C    27.6282  -16.2138
            6   C8x C    31.2693  -18.3155
            7   C8x C    32.4754  -16.2197
            8   C8x C    27.6282  -17.6188
            9   C8x C    26.4164  -15.5173
            10  C8y C    32.4754  -17.6188
            11  C8x C    26.4164  -18.3155
            12  C8x C    25.1989  -16.2138
            13  X   Cl   33.6871  -18.3155
            14  C8y C    25.1989  -17.6188
            15  X   Cl   23.9871  -18.3155
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    8  11 2
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15    7  10 1
            16   12  14 2
///
ENTRY       C06642                      Compound
NAME        unsym-Bis(4'-chlorophenyl)ethylene;
            DDNU
FORMULA     C14H10Cl2
MASS        248.016
REACTION    R05385 R05478
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
ENZYME      4.5.1.-
DBLINKS     CAS: 2642-81-1
            PubChem: 8868
            3DMET: B01011
            NIKKAJI: J3.395B
ATOM        16
            1   C2c C    24.9200  -16.1190
            2   C8y C    26.1315  -16.8154
            3   C8y C    23.7085  -16.8154
            4   C2a C    24.9200  -14.7143
            5   C8x C    26.1315  -18.2201
            6   C8x C    27.3488  -16.1190
            7   C8x C    23.7085  -18.2143
            8   C8x C    22.4969  -16.1190
            9   C8x C    27.3488  -18.9167
            10  C8x C    28.5546  -16.8154
            11  C8x C    22.4969  -18.9167
            12  C8x C    21.2796  -16.8154
            13  C8y C    28.5546  -18.2201
            14  C8y C    21.2796  -18.2143
            15  X   Cl   29.7661  -18.9167
            16  X   Cl   20.0681  -18.9167
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    8  12 1
            12    9  13 2
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   10  13 1
            17   12  14 2
///
ENTRY       C06643                      Compound
NAME        4,4'-Dichlorobenzophenone;
            DBP
FORMULA     C13H8Cl2O
MASS        249.9952
REACTION    R05479
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
DBLINKS     CAS: 90-98-2
            PubChem: 8869
            3DMET: B01012
            NIKKAJI: J39.679F
ATOM        16
            1   C5a C    28.8400  -16.2590
            2   C8y C    30.0515  -16.9554
            3   C8y C    27.6285  -16.9554
            4   O5a O    28.8400  -14.8543
            5   C8x C    30.0515  -18.3601
            6   C8x C    31.2688  -16.2590
            7   C8x C    27.6285  -18.3543
            8   C8x C    26.4169  -16.2590
            9   C8x C    31.2688  -19.0567
            10  C8x C    32.4746  -16.9554
            11  C8x C    26.4169  -19.0567
            12  C8x C    25.1996  -16.9554
            13  C8y C    32.4746  -18.3601
            14  C8y C    25.1996  -18.3543
            15  X   Cl   33.6861  -19.0567
            16  X   Cl   23.9881  -19.0567
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    8  12 1
            12    9  13 2
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   10  13 1
            17   12  14 2
///
ENTRY       C06644                      Compound
NAME        1,1-Dichloro-2-(dihydroxy-4'-chlorophenyl)-2-(4'-
            chlorophenyl)ethylene
FORMULA     C14H8Cl4O2
MASS        347.9278
REACTION    R05256 R05475
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
ENZYME      1.13.11.-
DBLINKS     PubChem: 8870
            ChEBI: 28959
            3DMET: B01013
            NIKKAJI: J2.762.571A
ATOM        20
            1   C8y C    26.1489  -16.4508
            2   C2c C    24.9377  -15.7462
            3   C8y C    26.1489  -17.8543
            4   C8x C    27.3660  -15.7462
            5   C8y C    23.7206  -16.4508
            6   C2c C    24.9377  -14.3486
            7   C8y C    27.3660  -18.5472
            8   O1a O    24.9377  -18.5472
            9   C8x C    28.5774  -16.4508
            10  C8x C    23.7206  -17.8484
            11  C8x C    22.5152  -15.7462
            12  X   Cl   26.1548  -13.6498
            13  X   Cl   23.7264  -13.6498
            14  C8y C    28.5774  -17.8543
            15  O1a O    27.3660  -19.9507
            16  C8x C    22.5152  -18.5472
            17  C8x C    21.2981  -16.4508
            18  X   Cl   29.7885  -18.5472
            19  C8y C    21.2981  -17.8484
            20  X   Cl   20.0927  -18.5472
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15   10  16 2
            16   11  17 1
            17   14  18 1
            18   16  19 1
            19   19  20 1
            20    9  14 1
            21   17  19 2
///
ENTRY       C06645                      Compound
NAME        6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-
            trienoate
FORMULA     C14H8Cl4O4
MASS        379.9177
REACTION    R05256 R05363
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
ENZYME      1.13.11.-       3.7.1.-
DBLINKS     PubChem: 8871
            3DMET: B01014
            NIKKAJI: J2.762.572J
ATOM        22
            1   C2c C    28.8326  -14.4711
            2   C8y C    27.6211  -15.1674
            3   C5a C    30.0440  -15.1734
            4   C2c C    28.8383  -13.0723
            5   C8x C    27.6211  -16.5720
            6   C8x C    26.4156  -14.4711
            7   C2b C    30.0440  -16.5720
            8   O5a O    31.2612  -14.4711
            9   X   Cl   30.0498  -12.3700
            10  X   Cl   27.6211  -12.3700
            11  C8x C    26.4156  -17.2683
            12  C8x C    25.1982  -15.1674
            13  C2b C    31.2554  -17.2743
            14  C8y C    25.1982  -16.5720
            15  C2c C    31.2554  -18.6729
            16  X   Cl   23.9868  -17.2683
            17  C2c C    32.4669  -19.3752
            18  X   Cl   30.0440  -19.3694
            19  C6a C    32.4669  -20.7740
            20  O1a O    33.6841  -18.6729
            21  O6a O    31.2554  -21.4704
            22  O6a O    33.6783  -21.4763
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   17  20 1
            20   19  21 1
            21   19  22 2
            22   12  14 2
///
ENTRY       C06646                      Compound
NAME        2-(4'-Chlorophenyl)-3,3-dichloropropenoate
FORMULA     C9H5Cl3O2
MASS        249.9355
REACTION    R05363 R05474 R05480
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
ENZYME      3.7.1.-
DBLINKS     PubChem: 8872
            3DMET: B01015
            NIKKAJI: J1.243.414F
ATOM        14
            1   C8y C    28.8745  -17.3194
            2   C2c C    30.0856  -16.6232
            3   C8x C    28.8745  -18.7180
            4   C8x C    27.6690  -16.6173
            5   C6a C    31.3028  -17.3194
            6   C2c C    30.0916  -15.2188
            7   C8x C    27.6690  -19.4202
            8   C8x C    26.4520  -17.3194
            9   O6a O    32.5141  -16.6232
            10  O6a O    31.2969  -18.7238
            11  X   Cl   31.3028  -14.5224
            12  X   Cl   28.8803  -14.5166
            13  C8y C    26.4520  -18.7180
            14  X   Cl   25.2407  -19.4202
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13   13  14 1
            14    8  13 2
///
ENTRY       C06647                      Compound
NAME        4-Chloroacetophenone
FORMULA     C8H7ClO
MASS        154.0185
REACTION    R05344 R05480
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
DBLINKS     CAS: 99-91-2
            PubChem: 8873
            3DMET: B01016
            NIKKAJI: J38.176D
ATOM        10
            1   C8y C     0.3586    0.2069
            2   C5a C     1.0759    0.6241
            3   C8x C     0.3586   -0.6241
            4   C8x C    -0.3552    0.6241
            5   C1a C     1.7931    0.2069
            6   O5a O     1.0759    1.4517
            7   C8x C    -0.3552   -1.0345
            8   C8x C    -1.0759    0.2069
            9   C8y C    -1.0759   -0.6241
            10  X   Cl   -1.7966   -1.0345
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10    8   9 2
///
ENTRY       C06648                      Compound
NAME        4-Chlorobenzaldehyde
FORMULA     C7H5ClO
MASS        140.0029
REACTION    R05252 R05344
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
ENZYME      1.2.-.-
DBLINKS     CAS: 104-88-1
            PubChem: 8874
            3DMET: B01017
            NIKKAJI: J96.206F
ATOM        9
            1   C8y C    30.0629  -16.9677
            2   C8x C    30.0629  -18.3732
            3   C8x C    28.8507  -16.2707
            4   C4a C    31.2751  -16.2707
            5   C8x C    28.8507  -19.0700
            6   C8x C    27.6384  -16.9677
            7   O4a O    31.2751  -14.8712
            8   C8y C    27.6384  -18.3732
            9   X   Cl   26.4262  -19.0700
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
            9     6   8 2
///
ENTRY       C06649                      Compound
NAME        cis-2,3-Dihydrodiol 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane;
            cis-2,3-Dihydrodiol DDT
FORMULA     C14H11Cl5O2
MASS        385.9202
REACTION    R05260 R05395 R05396 R05492
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
ENZYME      1.3.1.-         1.14.99.-
DBLINKS     PubChem: 8875
            ChEBI: 46743
            NIKKAJI: J2.762.619J
ATOM        21
            1   C2y C    26.1603  -16.4196
            2   C1c C    24.9485  -15.7171
            3   C1y C    26.1603  -17.8185
            4   C2x C    27.3777  -15.7171
            5   C8y C    23.7368  -16.4136
            6   C1y C    27.3777  -18.5150
            7   O1a O    24.9485  -18.5150
            8   C2x C    28.5837  -16.4196
            9   C8x C    23.7368  -17.8128
            10  C8x C    22.5251  -15.7171
            11  C2y C    28.5837  -17.8185
            12  O1a O    27.3777  -19.9200
            13  C8x C    22.5251  -18.5150
            14  C8x C    21.3134  -16.4136
            15  X   Cl   29.8012  -18.5150
            16  C8y C    21.3134  -17.8128
            17  X   Cl   20.1016  -18.5150
            18  C1d C    24.9485  -14.3171
            19  X   Cl   24.9485  -12.9171
            20  X   Cl   26.3485  -14.3171
            21  X   Cl   23.5485  -14.3171
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   16  17 1
            17    8  11 2
            18   14  16 2
            19    2  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
///
ENTRY       C06650                      Compound
NAME        2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane;
            2,3-Dihydroxy DDT
FORMULA     C14H9Cl5O2
MASS        383.9045
REACTION    R05257 R05395 R05396
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
ENZYME      1.3.1.-         1.13.11.-
DBLINKS     PubChem: 8876
            ChEBI: 46745
            NIKKAJI: J2.762.621A
ATOM        21
            1   C8y C    26.1560  -16.4152
            2   C1c C    24.9493  -15.7157
            3   C8y C    26.1560  -17.8143
            4   C8x C    27.3743  -15.7157
            5   C8y C    23.7368  -16.4095
            6   C8y C    27.3743  -18.5196
            7   O1a O    24.9493  -18.5196
            8   C8x C    28.5810  -16.4152
            9   C8x C    23.7368  -17.8143
            10  C8x C    22.5301  -15.7157
            11  C8y C    28.5810  -17.8143
            12  O1a O    27.3801  -19.9246
            13  C8x C    22.5301  -18.5196
            14  C8x C    21.3118  -16.4095
            15  X   Cl   29.7935  -18.5196
            16  C8y C    21.3118  -17.8143
            17  X   Cl   20.1051  -18.5196
            18  C1d C    24.9493  -14.3157
            19  X   Cl   24.9493  -12.9157
            20  X   Cl   26.3493  -14.3157
            21  X   Cl   23.5493  -14.3157
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   16  17 1
            17    8  11 2
            18   14  16 2
            19    2  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
///
ENTRY       C06651                      Compound
NAME        6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8,8-tetrachloroocta-2E,4E-
            dienoate
FORMULA     C14H9Cl5O4
MASS        415.8943
REACTION    R05257 R05472
PATHWAY     ko00351  1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) degradation
ENZYME      1.13.11.-
DBLINKS     PubChem: 8877
            ChEBI: 29000
            3DMET: B01018
            NIKKAJI: J2.763.292K
ATOM        23
            1   C8y C    27.0241  -16.2530
            2   C1c C    28.2409  -15.5543
            3   C8x C    27.0241  -17.6503
            4   C8x C    25.8131  -15.5543
            5   C5a C    29.4520  -16.2530
            6   C1d C    28.2409  -14.1570
            7   C8x C    25.8131  -18.3547
            8   C8x C    24.5963  -16.2530
            9   C2b C    30.6630  -15.5602
            10  O5a O    29.4520  -17.6561
            11  X   Cl   28.1920  -12.6125
            12  X   Cl   27.0241  -13.4525
            13  X   Cl   29.3117  -13.5379
            14  C8y C    24.5963  -17.6503
            15  C2b C    31.8682  -16.2530
            16  X   Cl   23.3853  -18.3547
            17  C2c C    31.8682  -17.6561
            18  C2c C    33.0791  -18.3606
            19  X   Cl   30.6572  -18.3490
            20  C6a C    33.0791  -19.7580
            21  O1a O    34.2960  -17.6561
            22  O6a O    31.8625  -20.4567
            23  O6a O    34.2902  -20.4567
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 2
            15   14  16 1
            16   15  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 2
            23    8  14 2
///
ENTRY       C06653                      Compound
NAME        Erythromycin B;
            Berythromycin
FORMULA     C37H67NO12
MASS        717.4663
REMARK      Same as: D03098
REACTION    R05521 R05532
PATHWAY     ko00522  Biosynthesis of 12-, 14- and 16-membered macrolides
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8878
            ChEBI: 28196
            LIPIDMAPS: LMPK04000012
            3DMET: B05220
            NIKKAJI: J69H
ATOM        50
            1   C1y C    28.5600  -15.1200
            2   C1y C    27.3000  -15.8200
            3   O2a O    29.8200  -15.8200
            4   C1z C    28.5600  -13.7200
            5   C1y C    27.3000  -17.2900
            6   C1a C    26.3200  -14.8400
            7   C1y C    31.0100  -15.1200
            8   C1x C    27.3000  -12.9500
            9   O1a O    28.7700  -12.2500
            10  C1y C    26.1100  -17.9900
            11  C1y C    31.7100  -16.3800
            12  O2x O    31.7100  -13.9300
            13  C1y C    27.3000  -11.5500
            14  C7x C    24.7800  -17.2900
            15  C1a C    26.1100  -19.4600
            16  C1y C    33.1100  -16.3800
            17  O1a O    30.9400  -17.5000
            18  C1y C    33.1100  -13.9300
            19  C5x C    26.1100  -10.8500
            20  C1a C    28.5600  -10.8500
            21  O7x O    24.7800  -15.8200
            22  O6a O    23.9400  -17.8500
            23  C1x C    33.8100  -15.1200
            24  N1c N    34.2300  -17.3600
            25  C1a C    33.8100  -12.6700
            26  C1y C    24.7800  -11.5500
            27  O5x O    26.1100   -9.3800
            28  C1y C    23.5200  -15.1200
            29  C1a C    35.3500  -16.6600
            30  C1a C    35.4200  -18.1300
            31  C1y C    24.7800  -12.9500
            32  C1a C    23.5200  -10.8500
            33  C1y C    23.5200  -13.7200
            34  C1b C    22.2600  -15.8200
            35  O1a O    26.1100  -13.6500
            36  C1a C    22.3300  -12.8800
            37  C1a C    22.2600  -17.2900
            38  C1a C    29.6100  -14.1400
            39  O2a O    28.0000  -18.4800
            40  C1y C    29.1900  -19.1800
            41  C1x C    29.1900  -20.5100
            42  O2x O    30.3800  -18.4800
            43  C1z C    30.3100  -21.2100
            44  C1y C    31.5000  -19.1800
            45  C1y C    31.5000  -20.5100
            46  C1a C    32.6900  -18.4800
            47  O1a O    32.6900  -21.0700
            48  O2a O    30.3100  -22.6100
            49  C1a C    31.5000  -23.3100
            50  C1a C    31.5700  -21.9100
BOND        52
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   14  22 2
            22   16  23 1
            23   16  24 1 #Down
            24   18  25 1 #Down
            25   19  26 1
            26   19  27 2
            27   21  28 1
            28   24  29 1
            29   24  30 1
            30   26  31 1
            31   26  32 1 #Up
            32   28  33 1
            33   28  34 1 #Down
            34   31  35 1 #Up
            35   33  36 1 #Down
            36   34  37 1
            37   18  23 1
            38   31  33 1
            39    4  38 1 #Down
            40    5  39 1 #Down
            41   40  41 1
            42   40  42 1
            43   41  43 1
            44   42  44 1
            45   43  45 1
            46   44  46 1 #Up
            47   45  47 1 #Down
            48   44  45 1
            49   43  48 1 #Down
            50   48  49 1
            51   43  50 1
            52   40  39 1 #Down
///
ENTRY       C06654                      Compound
NAME        4-Dedimethyl-6-dehydro-anhydrotetracycline
FORMULA     C20H18N2O7
MASS        398.1114
REMARK
PATHWAY     ko00253  Tetracycline biosynthesis
            ko01057  Biosynthesis of type II polyketide products
DBLINKS     PubChem: 8879
            LIPIDMAPS: LMPK07000008
            3DMET: B05221
            NIKKAJI: J2.763.320J
ATOM        29
            1   C8y C    -0.6172   -0.1759
            2   C8y C    -0.6103    0.6517
            3   C5x C     0.0966   -0.5931
            4   C8y C    -1.3345   -0.5862
            5   C1x C     0.1103    1.0621
            6   C8y C    -1.3276    1.0724
            7   C1z C     0.8138   -0.1862
            8   O5x O     0.0897   -1.4207
            9   C8y C    -2.0483   -0.1690
            10  O1a O    -1.3414   -1.4069
            11  C1y C     0.8241    0.6414
            12  C8y C    -2.0448    0.6586
            13  C1a C    -1.3207    1.9035
            14  C5x C     1.5207   -0.6069
            15  O1a O     0.8034   -1.0103
            16  C8y C    -2.7621   -0.5828
            17  C1y C     1.5414    1.0448
            18  C8x C    -2.7621    1.0759
            19  C2y C     2.2414   -0.2069
            20  O5x O     1.5069   -1.4379
            21  C8x C    -3.4828   -0.1690
            22  O1a O    -2.7621   -1.4103
            23  C2y C     2.2517    0.6207
            24  N1a N     1.5379    1.8724
            25  C8x C    -3.4828    0.6586
            26  C5a C     2.9552   -0.6310
            27  O1a O     2.9793    1.0241
            28  N1a N     3.6793   -0.2276
            29  O5a O     2.9414   -1.4586
BOND        32
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   16  21 2
            21   16  22 1
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 2
            25   19  26 1
            26   23  27 1
            27   26  28 1
            28   26  29 2
            29    7  11 1
            30    9  12 1
            31   19  23 2
            32   21  25 1
///
ENTRY       C06655                      Compound
NAME        L-N2-(2-Carboxyethyl)arginine;
            N2-(2-Carboxyethyl)-L-arginine
FORMULA     C9H18N4O4
MASS        246.1328
REACTION    R05465 R05467
PATHWAY     ko00331  Clavulanic acid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.5.1.66        6.3.3.4
DBLINKS     PubChem: 8880
            ChEBI: 15427
            PDB-CCD: CMA
            3DMET: B05222
            NIKKAJI: J976.696K
ATOM        17
            1   C1c C    36.1866  -22.1200
            2   C1b C    37.4144  -21.4359
            3   N1b N    36.2275  -23.5232
            4   C6a C    35.0348  -21.3716
            5   C1b C    38.6246  -22.1551
            6   C1b C    35.0172  -24.2189
            7   O6a O    33.8129  -22.0557
            8   O6a O    34.9880  -19.9626
            9   C1b C    39.8525  -21.4710
            10  C1b C    33.8129  -23.5232
            11  N1b N    41.0569  -22.1843
            12  C6a C    32.6026  -24.2189
            13  C2c C    42.2848  -21.5061
            14  O6a O    31.3923  -23.5232
            15  O6a O    32.5968  -25.6221
            16  N1a N    43.4891  -22.2194
            17  N2a N    42.3080  -20.0971
BOND        16
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 2
///
ENTRY       C06656                      Compound
NAME        Deoxyguanidinoproclavaminic acid;
            Deoxyguanidinoproclavaminate;
            Deoxyamidinoproclavaminate
FORMULA     C9H16N4O3
MASS        228.1222
REACTION    R05466 R05467
PATHWAY     ko00331  Clavulanic acid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.21      6.3.3.4
DBLINKS     PubChem: 8881
            ChEBI: 15426
            PDB-CCD: PCX
            3DMET: B01019
            NIKKAJI: J648.549I
ATOM        16
            1   N1y N    -0.8000   -0.7310
            2   C1c C    -0.8241    0.1172
            3   C5x C    -1.6379   -0.7276
            4   C1x C    -0.8034   -1.5690
            5   C1b C    -0.0862    0.5241
            6   C6a C    -1.5103    0.5655
            7   C1x C    -1.6414   -1.5655
            8   O5x O    -2.2828   -0.7138
            9   C1b C     0.6379    0.0966
            10  O6a O    -2.2414    0.1517
            11  O6a O    -1.5138    1.4034
            12  C1b C     1.3724    0.5034
            13  N1b N     2.0966    0.0793
            14  C2c C     2.8345    0.4828
            15  N1a N     3.5517    0.0552
            16  N2a N     2.8448    1.3276
BOND        16
            1     2   1 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16    4   7 1
///
ENTRY       C06657                      Compound
NAME        Guanidinoproclavaminic acid;
            Guanidinoproclavaminate;
            Amidinoproclavaminate
FORMULA     C9H16N4O4
MASS        244.1172
REACTION    R05357 R05466
PATHWAY     ko00331  Clavulanic acid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.21      3.5.3.22
DBLINKS     PubChem: 8882
            ChEBI: 32963
            3DMET: B02080
            NIKKAJI: J1.049.138J
ATOM        17
            1   C1c C    -0.7862    0.0345
            2   N1y N    -0.7621   -0.8000
            3   C1c C    -0.0655    0.4414
            4   C6a C    -1.4621    0.4828
            5   C5x C    -1.5828   -0.7966
            6   C1x C    -0.7655   -1.6310
            7   C1b C     0.6414    0.0138
            8   O1a O    -0.0759    1.2655
            9   O6a O    -2.1793    0.0724
            10  O6a O    -1.4897    1.3103
            11  C1x C    -1.5862   -1.6276
            12  O5x O    -2.4138   -0.7931
            13  C1b C     1.3621    0.4207
            14  N1b N     2.0690   -0.0034
            15  C2c C     2.7966    0.4000
            16  N1a N     3.5000   -0.0241
            17  N2a N     2.8034    1.2310
BOND        17
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    6  11 1
///
ENTRY       C06658                      Compound
NAME        Proclavaminic acid;
            Proclavaminate
FORMULA     C8H14N2O4
MASS        202.0954
REACTION    R05357 R05468
PATHWAY     ko00331  Clavulanic acid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.21      3.5.3.22
DBLINKS     PubChem: 8883
            ChEBI: 15425
            PDB-CCD: PCV
            3DMET: B02081
            NIKKAJI: J370.816K
ATOM        14
            1   N1y N    -0.1138   -0.6862
            2   C1c C    -0.1379    0.1483
            3   C5x C    -0.9345   -0.6828
            4   C1x C    -0.1172   -1.5138
            5   C1c C     0.5828    0.5552
            6   C6a C    -0.8103    0.5966
            7   C1x C    -0.9379   -1.5103
            8   O5x O    -1.7621   -0.6759
            9   C1b C     1.2931    0.1310
            10  O1a O     0.5759    1.3793
            11  O6a O    -1.5310    0.1897
            12  O6a O    -0.8379    1.4241
            13  C1b C     2.0103    0.5379
            14  N1a N     2.7207    0.1103
BOND        14
            1     2   1 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13   13  14 1
            14    4   7 1
///
ENTRY       C06659                      Compound
NAME        Dihydroclavaminic acid;
            Dihydroclavaminate
FORMULA     C8H12N2O4
MASS        200.0797
REACTION    R05468 R05469
PATHWAY     ko00331  Clavulanic acid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.21
DBLINKS     PubChem: 8884
            ChEBI: 15424
            3DMET: B02082
            NIKKAJI: J2.374.459G
ATOM        14
            1   N1y N    -0.7345   -0.0483
            2   C1y C     0.0517    0.2034
            3   C1y C    -0.7379   -0.8759
            4   C5x C    -1.5586   -0.0483
            5   C1y C     0.5379   -0.4655
            6   C6a C     0.0448    1.0310
            7   O2x O     0.0483   -1.1345
            8   C1x C    -1.5586   -0.8759
            9   O5x O    -2.3897   -0.0414
            10  C1b C     1.3586   -0.4655
            11  O6a O    -0.5414    1.6172
            12  O6a O     0.6276    1.6172
            13  C1b C     2.0690   -0.0483
            14  N1a N     2.7828   -0.4621
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12   10  13 1
            13   13  14 1
            14    4   8 1
            15    5   7 1
///
ENTRY       C06660                      Compound
NAME        Clavaminic acid;
            Clavaminate
FORMULA     C8H10N2O4
MASS        198.0641
REACTION    R05469 R05470
PATHWAY     ko00331  Clavulanic acid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.11.21
DBLINKS     PubChem: 8885
            ChEBI: 15423
            3DMET: B02083
            NIKKAJI: J1.206.329F
ATOM        14
            1   N1y N    35.8552  -22.7619
            2   C1y C    37.1876  -22.3353
            3   C1y C    35.8494  -24.1644
            4   C5x C    34.4585  -22.7619
            5   C2y C    38.0116  -23.4689
            6   C6a C    37.1759  -20.9327
            7   O2x O    37.1819  -24.6027
            8   C1x C    34.4585  -24.1644
            9   O5x O    33.0500  -21.9102
            10  C2b C    39.4025  -23.4689
            11  O6a O    36.1825  -19.9392
            12  O6a O    38.1636  -19.9392
            13  C1b C    40.3925  -24.4589
            14  N1a N    41.7925  -24.4589
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    4   8 1
            13    5   7 1
            14   10  13 1
            15   13  14 1
///
ENTRY       C06661                      Compound
NAME        Clavulanate-9-aldehyde
FORMULA     C8H7NO5
MASS        197.0324
REACTION    R05470 R05471
PATHWAY     ko00331  Clavulanic acid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 8886
            3DMET: B02084
            NIKKAJI: J1.018.184D J2.373.851A
ATOM        14
            1   N1y N    35.7420  -22.7776
            2   C1y C    37.0743  -23.1983
            3   C1y C    35.7420  -21.3751
            4   C5x C    34.3395  -22.7776
            5   C2y C    37.9157  -22.0763
            6   C6a C    37.0743  -24.6007
            7   O2x O    37.0743  -20.9544
            8   C1x C    34.3395  -21.3751
            9   C2b C    39.3182  -22.0763
            10  O6a O    36.0926  -25.5824
            11  O6a O    38.0560  -25.5824
            12  O5x O    33.3479  -23.7692
            13  C4a C    40.0194  -20.8618
            14  O4a O    41.4216  -20.8618
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1 #Up
            7     3   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    4   8 1
            12    5   7 1
            13    4  12 2
            14    9  13 1
            15   13  14 2
///
ENTRY       C06662                      Compound
NAME        Clavulanic acid;
            Clavulanate
FORMULA     C8H9NO5
MASS        199.0481
REMARK      Same as: D07711
COMMENT     Source: Streptomyces clavuligerus [TAX:1901]
REACTION    R05471
PATHWAY     ko00331  Clavulanic acid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
            map07011  Penicillins
DBLINKS     CAS: 58001-44-8
            PubChem: 8887
            ChEBI: 48947
            KNApSAcK: C00018091
            PDB-CCD: J01
            3DMET: B02085
            NIKKAJI: J14.640D
ATOM        14
            1   C1x C    21.9830  -17.4916
            2   C5x C    21.9830  -18.8914
            3   N1y N    23.3828  -18.8914
            4   C1y C    23.3828  -17.4916
            5   C1y C    24.7125  -19.3113
            6   C2y C    25.5523  -18.1914
            7   O2x O    24.7125  -17.0716
            8   C6a C    25.2024  -20.6410
            9   O6a O    26.6021  -20.6410
            10  O6a O    24.3625  -21.7607
            11  O5x O    20.7932  -19.5912
            12  C2b C    26.9477  -18.1914
            13  C1b C    27.6609  -16.9559
            14  O1a O    29.0547  -16.9558
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     5   8 1 #Down
            10    8   9 1
            11    8  10 2
            12    2  11 2
            13    6  12 2
            14   12  13 1
            15   13  14 1
///
ENTRY       C06663                      Compound
NAME        Olivanic acid
FORMULA     C9H10NO4SR
DBLINKS     PubChem: 8888
ATOM        16
            1   N1y N    -0.2103   -0.2655
            2   C1y C    -0.2138    0.5586
            3   C2y C     0.5759   -0.5172
            4   C5x C    -1.0414   -0.2724
            5   C1y C    -1.0414    0.5586
            6   C1x C     0.5724    0.8103
            7   C2y C     1.0586    0.1483
            8   C6a C     0.9828   -1.2345
            9   O5x O    -1.6379   -0.8552
            10  C1c C    -1.7621    0.9759
            11  S2a S     1.8828    0.1483
            12  O6a O     1.8138   -1.2345
            13  O6a O     0.9793   -2.0621
            14  C1a C    -1.7655    1.8035
            15  O1a O    -2.4793    0.5621
            16  R   R     2.2931    0.8690
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13   10  14 1 #Up
            14   10  15 1
            15   11  16 1
            16    4   5 1
            17    6   7 1
///
ENTRY       C06664                      Compound
NAME        Thienamycin
FORMULA     C11H16N2O4S
MASS        272.0831
REMARK
COMMENT     Source: Streptomyces cattleya [TAX:29303]
DBLINKS     CAS: 59995-64-1
            PubChem: 8889
            KNApSAcK: C00018212
            NIKKAJI: J20.130H
ATOM        18
            1   N1y N    22.8189  -19.5830
            2   C1y C    22.8189  -18.1873
            3   C2y C    24.1504  -20.0093
            4   C5x C    21.4116  -19.5947
            5   C1y C    21.4116  -18.1873
            6   C1x C    24.1445  -17.7609
            7   C2y C    24.9681  -18.8822
            8   C6a C    24.5884  -21.3408
            9   O5x O    20.4069  -20.5817
            10  C1c C    20.1910  -17.4806
            11  S2a S    26.3695  -18.8822
            12  O6a O    25.9549  -21.6270
            13  O6a O    23.6540  -22.3803
            14  C1a C    18.9821  -18.1814
            15  O1a O    20.1851  -16.0790
            16  C1b C    27.5726  -18.1814
            17  C1b C    28.7815  -18.8705
            18  N1a N    29.9903  -18.1757
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13   10  14 1
            14   10  15 1 #Up
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18    4   5 1
            19    6   7 1
///
ENTRY       C06665                      Compound
NAME        Imipenem;
            Imipenem anhydrous
FORMULA     C12H17N3O4S
MASS        299.094
REMARK      Same as: D04515
DBLINKS     CAS: 64221-86-9
            PubChem: 8890
            ChEBI: 471744
            NIKKAJI: J32.525B
ATOM        20
            1   C1y C    26.6700  -13.8600
            2   C5x C    26.6700  -15.2600
            3   N1y N    28.0000  -15.2600
            4   C1y C    28.0000  -13.8600
            5   C2y C    29.3300  -15.6800
            6   C2y C    30.1700  -14.5600
            7   C1x C    29.3300  -13.4400
            8   C6a C    29.7500  -16.9400
            9   O6a O    31.1500  -16.9400
            10  O6a O    28.9800  -18.0600
            11  C1c C    25.4100  -13.0900
            12  C1a C    24.1500  -13.8600
            13  O5x O    25.4100  -15.9600
            14  O1a O    25.4100  -11.6900
            15  S2a S    31.5700  -14.5600
            16  C1b C    32.2700  -13.3000
            17  C1b C    33.6700  -13.3000
            18  N1b N    34.4400  -12.1100
            19  C2b C    35.8400  -12.1100
            20  N2a N    36.5400  -10.8500
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 2
            7     6   7 1
            8     4   7 1
            9     5   8 1
            10    8   9 1
            11    8  10 2
            12    1  11 1
            13   11  12 1
            14    2  13 2
            15   11  14 1 #Up
            16    6  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
///
ENTRY       C06667                      Compound
NAME        Clavamycin A
FORMULA     C16H22N4O9
MASS        414.1387
DBLINKS     PubChem: 8892
            KNApSAcK: C00017761
            NIKKAJI: J41.468I
ATOM        29
            1   C1y C    -1.6724    1.6965
            2   N1y N    -1.6759    0.8690
            3   O2x O    -0.8862    1.9483
            4   C1x C    -2.5000    1.6965
            5   C1x C    -0.8897    0.6103
            6   C5x C    -2.5000    0.8724
            7   C1y C    -0.4034    1.2793
            8   O5x O    -3.0897    0.2931
            9   C1c C     0.4172    1.2793
            10  C1c C     1.1345    0.8655
            11  O1a O     0.4138    2.1034
            12  N1b N     1.1379    0.0414
            13  C6a C     1.8483    1.2793
            14  C5a C     1.8552   -0.3724
            15  O6a O     2.5586    0.8724
            16  O6a O     1.8448    2.1034
            17  C1c C     1.8586   -1.1966
            18  O5a O     2.5690    0.0448
            19  C1c C     1.1483   -1.6138
            20  N1a N     2.5724   -1.6069
            21  C1y C     0.4379   -1.2000
            22  O1a O     1.1448   -2.4379
            23  C1x C    -0.0448   -1.8690
            24  O2x O    -0.0483   -0.5379
            25  N1y N    -0.8310   -1.6172
            26  C1y C    -0.8310   -0.7931
            27  C5x C    -1.6621   -1.6207
            28  C1x C    -1.6621   -0.7931
            29  O5x O    -2.2517   -2.2000
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     6   8 2
            8     7   9 1 #Up
            9     9  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   17  19 1
            19   17  20 1
            20   21  19 1 #Up
            21   19  22 1
            22   21  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 2
            29    4   6 1
            30    5   7 1
            31   25  26 1
            32   27  28 1
///
ENTRY       C06668                      Compound
NAME        Valclavam
FORMULA     C14H23N3O6
MASS        329.1587
DBLINKS     PubChem: 8893
ATOM        23
            1   C1y C    -2.6241   -0.0621
            2   N1y N    -2.6276   -0.8897
            3   O2x O    -1.8379    0.1897
            4   C1x C    -3.4483   -0.0621
            5   C1x C    -1.8414   -1.1483
            6   C5x C    -3.4483   -0.8897
            7   C1y C    -1.3517   -0.4793
            8   O5x O    -4.0414   -1.4690
            9   C1b C    -0.5310   -0.4793
            10  C1c C     0.1862   -0.8931
            11  C1c C     0.8966   -0.4793
            12  O1a O     0.1793   -1.7172
            13  N1b N     0.8931    0.3448
            14  C6a C     1.6103   -0.8897
            15  C5a C     1.6069    0.7621
            16  O6a O     2.3207   -0.4724
            17  O6a O     1.6069   -1.7138
            18  C1c C     1.6000    1.5862
            19  O5a O     2.3172    0.3483
            20  C1c C     2.3138    2.0035
            21  N1a N     0.8862    2.0000
            22  C1a C     2.3103    2.8276
            23  C1a C     3.0276    1.5897
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     6   8 2
            8     7   9 1 #Up
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   15  19 2
            19   18  20 1
            20   18  21 1 #Up
            21   20  22 1
            22   20  23 1
            23    4   6 1
            24    5   7 1
///
ENTRY       C06669                      Compound
NAME        1-Carbapen-2-em-3-carboxylic acid;
            (5R)-Carbapenem-3-carboxylic acid;
            (5R)-Carbapenem-3-carboxylate
FORMULA     C7H7NO3
MASS        153.0426
DBLINKS     PubChem: 8894
            ChEBI: 615
            NIKKAJI: J1.466.424F
ATOM        11
            1   N1y N    -0.2862    0.1448
            2   C1y C    -0.2862    0.9724
            3   C2y C     0.5000   -0.1103
            4   C5x C    -1.1103    0.1483
            5   C1x C    -1.1103    0.9724
            6   C1x C     0.5034    1.2241
            7   C2x C     0.9862    0.5552
            8   C6a C     0.7517   -0.8966
            9   O5x O    -1.7000   -0.4310
            10  O6a O     1.5586   -1.0724
            11  O6a O     0.1966   -1.5103
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     8  10 1
            10    8  11 2
            11    4   5 1
            12    6   7 1
///
ENTRY       C06670                      Compound
NAME        2,4-Dichlorobenzoate;
            2,4-Dichlorobenzoic acid
FORMULA     C7H4Cl2O2
MASS        189.9588
REACTION    R05451
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
            ko01100  Metabolic pathways
ENZYME      6.2.1.-
DBLINKS     CAS: 50-84-0
            PubChem: 8895
            ChEBI: 30748
            3DMET: B01020
            NIKKAJI: J55.459F
ATOM        11
            1   C8y C    28.2687  -15.8850
            2   C8y C    29.4803  -16.5840
            3   C8x C    27.0512  -16.5840
            4   C6a C    28.2744  -14.4871
            5   C8x C    29.4803  -17.9821
            6   X   Cl   30.6861  -15.8850
            7   C8x C    27.0512  -17.9821
            8   O6a O    27.0570  -13.7821
            9   O6a O    29.4862  -13.7821
            10  C8y C    28.2687  -18.6870
            11  X   Cl   28.2744  -20.0792
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11    7  10 1
///
ENTRY       C06671                      Compound
NAME        2,4-Dichlorobenzoyl-CoA
FORMULA     C28H38Cl2N7O17P3S
MASS        939.0635
REACTION    R05276 R05451
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.63        6.2.1.-
DBLINKS     PubChem: 8896
            ChEBI: 15470
            NIKKAJI: J727.496C
ATOM        58
            1   N4y N     0.1172    2.1655
            2   C1y C    -0.6172    1.9690
            3   C8y C     0.7138    1.6931
            4   C8x C     0.3897    2.8793
            5   C1y C    -0.8448    1.2621
            6   O2x O    -1.2345    2.4207
            7   C8y C     1.3552    2.1069
            8   N5x N     0.7586    0.9345
            9   N5x N     1.1517    2.8414
            10  C1y C    -1.6138    1.2621
            11  O1a O    -0.3931    0.6517
            12  C1y C    -1.8483    1.9793
            13  C8y C     2.0345    1.7690
            14  C8x C     1.4414    0.5897
            15  O2b O    -1.9931    0.7207
            16  C1b C    -2.5586    2.2034
            17  N5x N     2.0759    1.0069
            18  N1a N     2.6931    2.1517
            19  P1b P    -2.7966    0.7276
            20  O2b O    -3.5828    1.7138
            21  O1c O    -3.5345    0.7069
            22  O1c O    -2.8034   -0.0310
            23  O1c O    -2.8586    1.5483
            24  P1b P    -4.8483    1.1724
            25  O2c O    -4.8483   -0.3517
            26  O1c O    -4.8586    1.9138
            27  O1c O    -5.6069    1.1862
            28  P1b P    -4.8483   -1.9138
            29  O2b O    -4.0276   -1.9138
            30  O1c O    -4.8552   -2.7345
            31  O1c O    -5.6000   -1.9138
            32  C1b C    -3.3207   -1.5000
            33  C1d C    -2.6138   -1.9069
            34  C1c C    -1.9000   -1.4966
            35  C1a C    -2.6103   -2.7276
            36  C1a C    -2.6172   -1.0862
            37  C5a C    -1.2414   -1.8759
            38  O1a O    -1.9035   -0.6759
            39  N1b N    -0.5345   -1.4621
            40  O5a O    -1.2448   -2.6966
            41  C1b C     0.1759   -1.8690
            42  C1b C     0.8828   -1.4586
            43  C5a C     1.5931   -1.8655
            44  N1b N     2.3034   -1.4552
            45  O5a O     1.5862   -2.6862
            46  C1b C     3.0138   -1.8621
            47  C1b C     3.7207   -1.4483
            48  S2a S     4.4310   -1.8586
            49  C5a C     5.1517   -1.4448
            50  C8y C     5.1552   -0.6172
            51  O5a O     5.8655   -1.8655
            52  C8y C     5.8724   -0.2069
            53  C8x C     4.4345   -0.2000
            54  C8x C     5.8759    0.6207
            55  X   Cl    6.5828   -0.6241
            56  C8x C     4.4414    0.6310
            57  C8y C     5.1621    1.0414
            58  X   Cl    5.1690    1.8690
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   52  54 1
            54   52  55 1
            55   53  56 2
            56   54  57 2
            57   57  58 1
            58    7   9 1
            59   10  12 1
            60   14  17 1
            61   56  57 1
///
ENTRY       C06672                      Compound
NAME        Vanillate;
            Vanillic acid;
            4-Hydroxy-3-methoxybenzoate;
            4-Hydroxy-3-methoxybenzoic acid
FORMULA     C8H8O4
MASS        168.0423
REACTION    R05273 R05274 R05699 R07668
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
ENZYME      1.2.1.67        1.2.3.9         1.2.3.-         1.14.13.82
DBLINKS     CAS: 121-34-6
            PubChem: 8897
            ChEBI: 30816
            KNApSAcK: C00002682
            PDB-CCD: VNL
            3DMET: B01021
            NIKKAJI: J5.337F
ATOM        12
            1   C8x C    32.1765  -26.9975
            2   C8x C    32.1765  -25.5947
            3   C8y C    33.3689  -24.8933
            4   C8y C    34.6314  -25.5947
            5   C8x C    34.6314  -26.9975
            6   C8y C    33.3689  -27.6989
            7   O1a O    33.3689  -23.4905
            8   C6a C    33.3689  -29.1017
            9   O6a O    32.1765  -29.8031
            10  O6a O    34.5612  -29.8031
            11  O2a O    35.8238  -24.8933
            12  C1a C    37.0161  -25.5947
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1
            8     6   8 1
            9     8   9 2
            10    8  10 1
            11    4  11 1
            12   11  12 1
///
ENTRY       C06673                      Compound
NAME        4-Carboxy-4'-sulfoazobenzene
FORMULA     C13H10N2O5S
MASS        306.031
REACTION    R05277
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
ENZYME      1.7.1.-
DBLINKS     PubChem: 8898
            3DMET: B01022
            NIKKAJI: J960.410C
ATOM        21
            1   C8y C    30.7063  -16.6135
            2   C8x C    31.9192  -17.3131
            3   C8x C    30.7004  -15.2080
            4   N2b N    29.4875  -17.3190
            5   C8x C    33.1321  -16.6135
            6   C8x C    31.9133  -14.5082
            7   N2b N    28.2744  -16.6135
            8   C8y C    33.1321  -15.2080
            9   C8y C    27.0615  -17.3190
            10  S4a S    34.3392  -14.5082
            11  C8x C    27.0615  -18.7186
            12  C8x C    25.8544  -16.6135
            13  O1d O    35.6048  -13.5227
            14  O1d O    35.5464  -15.2022
            15  O1d O    34.3392  -13.1145
            16  C8x C    25.8544  -19.4184
            17  C8x C    24.6356  -17.3190
            18  C8y C    24.6356  -18.7186
            19  C6a C    23.4284  -19.4184
            20  O6a O    22.2155  -18.7244
            21  O6a O    23.4284  -20.8121
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   10  14 2
            14   10  15 2
            15   11  16 2
            16   12  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    6   8 1
            22   17  18 2
///
ENTRY       C06674                      Compound
NAME        4-Sulfocatechol
FORMULA     C6H6O5S
MASS        189.9936
REACTION    R05278 R05279
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
ENZYME      1.13.11.-       1.14.12.-
DBLINKS     CAS: 7134-09-0
            PubChem: 8899
            ChEBI: 27758
            3DMET: B01023
            NIKKAJI: J166.321F
ATOM        12
            1   S4a S    27.0729  -17.6598
            2   C8y C    28.2840  -16.9637
            3   O1d O    25.7343  -18.5143
            4   O1d O    25.8619  -16.9637
            5   O1d O    27.0729  -19.0639
            6   C8x C    29.5009  -17.6598
            7   C8x C    28.2840  -15.5595
            8   C8y C    30.7060  -16.9637
            9   C8x C    29.5009  -14.8633
            10  C8y C    30.7060  -15.5595
            11  O1a O    31.9230  -17.6598
            12  O1a O    31.9230  -14.8633
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     2   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 1
            12    9  10 2
///
ENTRY       C06675                      Compound
NAME        3-Sulfomuconate
FORMULA     C6H6O7S
MASS        221.9834
REACTION    R05278 R05394
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
ENZYME      1.13.11.-       5.5.1.-
DBLINKS     PubChem: 8900
            3DMET: B01024
            NIKKAJI: J762.758K
ATOM        14
            1   C2c C    28.2588  -17.2616
            2   C2b C    28.2588  -15.8619
            3   C2b C    29.4711  -17.9584
            4   S4a S    27.0407  -17.9644
            5   C2b C    29.4711  -15.1591
            6   C6a C    30.6834  -17.2616
            7   O1d O    25.7709  -18.8142
            8   O1d O    25.8284  -17.2616
            9   O1d O    27.0465  -19.3640
            10  C6a C    30.6776  -15.8619
            11  O6a O    31.8957  -17.9584
            12  O6a O    31.0465  -18.6028
            13  O6a O    31.8957  -15.1591
            14  O6a O    31.0348  -14.5032
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12   10  13 1
            13   10  14 2
///
ENTRY       C06676                      Compound
NAME        4-Sulfolactone;
            4-Carboxymethyl-4-sulfobut-2-en-4-olide
FORMULA     C6H6O7S
MASS        221.9834
REACTION    R05394 R05420
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
ENZYME      3.1.1.-         5.5.1.-
DBLINKS     PubChem: 8901
            NIKKAJI: J2.763.432J
ATOM        14
            1   C2x C    27.3014  -22.0705
            2   C1z C    26.8683  -20.7538
            3   C2x C    28.6882  -22.0705
            4   O7x O    27.9977  -19.9346
            5   C1b C    25.5516  -20.3266
            6   C7x C    29.1213  -20.7538
            7   C6a C    25.2649  -18.9747
            8   O6a O    30.4380  -20.3266
            9   O6a O    26.2889  -18.0444
            10  O6a O    23.9482  -18.5418
            11  S4a S    25.8783  -21.7437
            12  O1d O    25.8783  -23.1437
            13  O1d O    24.8884  -20.7538
            14  O1d O    24.6659  -22.4437
BOND        14
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2
            10    4   6 1
            11    2  11 1
            12   11  12 2
            13   11  13 2
            14   11  14 1
///
ENTRY       C06677                      Compound
NAME        Toluene-4-sulfonate;
            Tosylate
FORMULA     C7H8O3S
MASS        172.0194
REACTION    R05281 R05294 R07663
PATHWAY     ko00622  Toluene and xylene degradation
            ko00623  2,4-Dichlorobenzoate degradation
            ko01100  Metabolic pathways
ENZYME      1.14.12.-       1.14.13.-
DBLINKS     CAS: 104-15-4
            PubChem: 8902
            ChEBI: 27849
            3DMET: B01025
            NIKKAJI: J5.025C
ATOM        11
            1   S4a S    28.8540  -19.1178
            2   C8y C    28.8540  -17.6908
            3   O1d O    28.8598  -20.5155
            4   C8x C    27.6669  -16.9774
            5   C8x C    30.0353  -16.9774
            6   C8x C    27.6669  -15.5507
            7   C8x C    30.0353  -15.5507
            8   C8y C    28.8540  -14.8372
            9   C1a C    28.8555  -13.4471
            10  O1d O    27.4533  -19.1207
            11  O1d O    30.2547  -19.1149
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   8 2
            9     8   9 1
            10    1  10 2
            11    1  11 2
///
ENTRY       C06678                      Compound
NAME        4-Sulfobenzyl alcohol;
            4-(Hydroxymethyl)benzenesulfonate
FORMULA     C7H8O4S
MASS        188.0143
REACTION    R05271 R05281
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
ENZYME      1.1.1.257       1.14.13.-
DBLINKS     PubChem: 8903
            ChEBI: 18312
            3DMET: B01026
            NIKKAJI: J2.371.445K
ATOM        12
            1   C8y C    28.8817  -17.8847
            2   C8x C    27.6782  -17.1904
            3   C8x C    30.0734  -17.1904
            4   S4a S    28.8817  -19.2675
            5   C8x C    27.6782  -15.8078
            6   C8x C    30.0734  -15.8078
            7   O1d O    28.8874  -20.8526
            8   O1d O    27.6841  -19.9618
            9   O1d O    30.0793  -19.9559
            10  C8y C    28.8817  -15.1135
            11  C1b C    28.8817  -13.7309
            12  O1a O    30.0793  -13.0423
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10   10  11 1
            11   11  12 1
            12    6  10 2
///
ENTRY       C06679                      Compound
NAME        4-Sulfobenzaldehyde;
            4-Formylbenzenesulfonate
FORMULA     C7H6O4S
MASS        185.9987
REACTION    R05271 R05272
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
ENZYME      1.1.1.257       1.2.1.62
DBLINKS     PubChem: 8904
            ChEBI: 18256
            3DMET: B01027
            NIKKAJI: J28.740G
ATOM        12
            1   C8y C    28.8402  -18.0502
            2   C8x C    27.6238  -17.3543
            3   C8x C    30.0507  -17.3543
            4   S4a S    28.8402  -19.4537
            5   C8x C    27.6238  -15.9508
            6   C8x C    30.0507  -15.9508
            7   O1d O    28.8585  -21.1545
            8   O1d O    27.6297  -20.1495
            9   O1d O    30.2665  -20.0095
            10  C8y C    28.8402  -15.2550
            11  C4a C    28.8402  -13.8575
            12  O4a O    27.6297  -13.1557
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10   10  11 1
            11   11  12 2
            12    6  10 2
///
ENTRY       C06680                      Compound
NAME        4-Hydroxyphthalate
FORMULA     C8H6O5
MASS        182.0215
REACTION    R05375
PATHWAY     ko00623  2,4-Dichlorobenzoate degradation
ENZYME      4.1.1.55
DBLINKS     CAS: 610-35-5
            PubChem: 8905
            3DMET: B01028
            NIKKAJI: J27.657J
ATOM        13
            1   C8y C    29.4937  -17.6076
            2   C8y C    29.4937  -16.2090
            3   C8x C    28.2824  -18.3098
            4   C6a C    30.7049  -18.3098
            5   C8x C    28.2824  -15.5068
            6   C6a C    30.7049  -15.5068
            7   C8x C    27.0711  -17.6076
            8   O6a O    31.9162  -17.6076
            9   O6a O    30.7049  -19.7082
            10  C8y C    27.0711  -16.2090
            11  O6a O    31.9162  -16.2090
            12  O6a O    30.7049  -14.1083
            13  O1a O    25.8539  -15.5068
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12   10  13 1
            13    7  10 2
///
ENTRY       C06681                      Compound
NAME        Mitomycin;
            Mitomycin C
FORMULA     C15H18N4O5
MASS        334.1277
REMARK      Same as: D00208
COMMENT     Source: Streptomyces caespitosus [TAX:53502]
DBLINKS     CAS: 50-07-7
            PubChem: 8906
            ChEBI: 27504
            KNApSAcK: C00018668
            3DMET: B02086
            NIKKAJI: J64.512E
ATOM        24
            1   C1z C    26.7169  -18.4881
            2   N1y N    25.8929  -19.6745
            3   C1y C    28.0786  -18.9206
            4   C1y C    25.8929  -17.3543
            5   C2y C    24.5604  -19.2419
            6   C1x C    26.7462  -20.7323
            7   C1y C    28.1020  -20.3289
            8   N1x N    29.3175  -19.6336
            9   C2y C    24.5604  -17.8335
            10  C1b C    26.3079  -16.0277
            11  C5x C    23.3507  -19.9549
            12  C5x C    23.3507  -17.0972
            13  O7a O    25.3552  -14.9992
            14  C2y C    22.0241  -19.2770
            15  O5x O    23.3507  -21.3517
            16  C2y C    22.0767  -17.8453
            17  O5x O    23.3917  -15.7296
            18  C7a C    25.7527  -13.6025
            19  C1a C    20.8553  -19.9842
            20  N1a N    20.8553  -17.1556
            21  N1a N    27.1728  -13.2927
            22  O6a O    24.8409  -12.5563
            23  O2a O    27.4188  -17.2723
            24  C1a C    28.8473  -16.6409
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 2
            22    5   9 2
            23    6   7 1
            24    7   8 1
            25   14  16 2
            26    1  23 1 #Down
            27   23  24 1
///
ENTRY       C06682                      Compound
NAME        DL-Cycloserine
FORMULA     C3H6N2O2
MASS        102.0429
REMARK
DBLINKS     CAS: 68-39-3
            PubChem: 8907
            3DMET: B05223
            NIKKAJI: J215.238J
ATOM        7
            1   C1y C    25.1757  -19.5477
            2   C5x C    26.3087  -18.7242
            3   C1x C    25.6079  -20.8735
            4   N1a N    23.9551  -18.8411
            5   N1x N    27.4418  -19.5477
            6   O5x O    26.2913  -17.3226
            7   O2x O    27.0036  -20.8735
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   7 1
///
ENTRY       C06683                      Compound
NAME        Ceftriaxone
FORMULA     C18H18N8O7S3
MASS        554.0461
REMARK      Same as: D07659
DBLINKS     CAS: 73384-59-5
            PubChem: 8908
            ChEBI: 29007
            3DMET: B02087
            NIKKAJI: J11.973C
ATOM        36
            1   C1y C    24.7786  -18.1994
            2   N1y N    24.7786  -19.5293
            3   C2y C    26.0383  -20.2292
            4   C2y C    27.2282  -19.5293
            5   C1x C    27.2282  -18.1994
            6   S2x S    26.0383  -17.4994
            7   C1y C    23.3787  -18.1994
            8   C5x C    23.3787  -19.5293
            9   N1b N    22.1888  -17.4994
            10  C5a C    20.9989  -18.1994
            11  O5a O    20.9989  -19.5293
            12  O5x O    22.1888  -20.2292
            13  C2c C    19.8090  -17.4994
            14  C1b C    28.4181  -20.2992
            15  C8y C    18.5491  -18.1994
            16  C8x C    17.4292  -17.3595
            17  S2x S    16.3093  -18.1994
            18  C8y C    16.7293  -19.5992
            19  N5x N    18.1292  -19.5992
            20  N2b N    19.8090  -16.0297
            21  C6a C    26.0383  -21.6291
            22  O6a O    27.2282  -22.3990
            23  O6a O    24.7786  -22.3290
            24  S2a S    29.6080  -19.5992
            25  C8y C    30.7979  -20.2992
            26  N1a N    15.8894  -20.7191
            27  N5x N    30.7979  -21.6991
            28  C8y C    31.9878  -22.3990
            29  C8y C    33.2477  -21.6991
            30  N4x N    33.2477  -20.2992
            31  N4y N    31.9878  -19.5992
            32  O5x O    31.9878  -23.7989
            33  O5x O    34.4376  -22.3990
            34  C1a C    31.9878  -18.1994
            35  O2a O    21.0162  -15.3193
            36  C1a C    21.0162  -13.9193
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   14  24 1
            27   24  25 1
            28   18  26 1
            29   25  27 2
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   25  31 1
            35   28  32 2
            36   29  33 2
            37   31  34 1
            38   20  35 1
            39   35  36 1
///
ENTRY       C06684                      Compound
NAME        Valinomycin
FORMULA     C54H90N6O18
MASS        1110.6312
REMARK
DBLINKS     CAS: 2001-95-8
            PubChem: 8909
            NIKKAJI: J9.541I
ATOM        78
            1   C1c C    18.4340  -14.6821
            2   C5a C    18.7536  -13.4227
            3   O7a O    19.4696  -16.0182
            4   C1c C    17.1682  -14.4967
            5   N1b N    20.3391  -12.8154
            6   O5a O    17.8586  -12.4702
            7   C7a C    18.4787  -17.2136
            8   C1a C    16.7016  -13.2885
            9   C1a C    16.3499  -15.5004
            10  C1c C    19.9874  -11.1788
            11  C1c C    18.8367  -18.4794
            12  O6a O    17.2258  -16.8365
            13  C7a C    20.9015  -10.2393
            14  C1c C    18.9965  -10.3798
            15  N1b N    20.2047  -18.9460
            16  C1c C    17.6413  -18.9460
            17  O7a O    22.4805  -10.1881
            18  O6a O    20.3135   -8.8455
            19  C1a C    19.1947   -9.0885
            20  C1a C    17.7692  -10.8401
            21  C5a C    20.1472  -20.6657
            22  C1a C    17.4431  -20.2119
            23  C1a C    16.6120  -18.1277
            24  C1c C    23.0878   -8.9287
            25  C1c C    21.1125  -21.5798
            26  O5a O    19.0221  -21.1451
            27  C5a C    24.3472   -8.5643
            28  C1a C    22.1353   -7.7141
            29  O7a O    22.6724  -21.2730
            30  C1a C    20.6715  -22.8903
            31  N1b N    25.5490   -9.6638
            32  O5a O    24.7500   -7.3112
            33  C7a C    23.3563  -22.8073
            34  C1c C    26.8786   -8.5131
            35  C1c C    24.5902  -23.1460
            36  O6a O    22.7682  -23.9324
            37  C7a C    28.1382   -8.8455
            38  C1c C    27.0768   -7.2602
            39  N1b N    25.7663  -22.1488
            40  C1c C    24.3983  -24.3990
            41  O7a O    28.8860  -10.3798
            42  O6a O    29.1035   -7.9123
            43  C1a C    26.0605   -6.4419
            44  C1a C    28.2724   -6.7871
            45  C5a C    27.1601  -23.0948
            46  C1a C    25.4083  -25.2173
            47  C1a C    23.1964  -24.8657
            48  C1c C    30.3819  -10.0793
            49  C1c C    28.3810  -22.7240
            50  O5a O    26.8786  -24.4758
            51  C5a C    31.3217  -10.9871
            52  C1c C    31.1937   -9.0630
            53  O7a O    29.0458  -21.2281
            54  C1c C    28.8541  -23.9387
            55  N1b N    31.4368  -12.7131
            56  O5a O    32.6131  -10.5077
            57  C1a C    30.7592   -7.8674
            58  C1a C    32.4724   -9.2802
            59  C7a C    30.5801  -21.4135
            60  C1a C    28.0358  -24.9487
            61  C1a C    30.1454  -24.1306
            62  C1c C    32.6385  -13.1734
            63  C1c C    31.4942  -20.4738
            64  O6a O    31.0467  -22.8392
            65  C7a C    33.0220  -14.4392
            66  C1c C    33.8724  -12.7131
            67  N1b N    31.5517  -18.7478
            68  C1c C    32.4979  -21.2730
            69  O7a O    32.1144  -16.0182
            70  O6a O    34.2751  -14.6565
            71  C1a C    34.0641  -11.4409
            72  C1a C    34.8503  -13.5314
            73  C5a C    32.7473  -18.2300
            74  C1a C    33.7061  -20.8127
            75  C1a C    32.3126  -22.5642
            76  C1c C    33.0541  -16.9707
            77  O5a O    33.9490  -18.6392
            78  C1a C    34.2751  -16.3953
BOND        78
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9    10   5 1 #Down
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1 #Up
            15   11  16 1
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   14  20 1
            20   15  21 1
            21   16  22 1
            22   16  23 1
            23   17  24 1
            24   21  25 1
            25   21  26 2
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1
            29   25  30 1 #Up
            30   27  31 1
            31   27  32 2
            32   29  33 1
            33   34  31 1 #Up
            34   33  35 1
            35   33  36 2
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   37  41 1
            41   37  42 2
            42   38  43 1
            43   38  44 1
            44   39  45 1
            45   40  46 1
            46   40  47 1
            47   48  41 1 #Down
            48   45  49 1
            49   45  50 2
            50   48  51 1
            51   48  52 1
            52   49  53 1 #Down
            53   49  54 1
            54   51  55 1
            55   51  56 2
            56   52  57 1
            57   52  58 1
            58   53  59 1
            59   54  60 1
            60   54  61 1
            61   62  55 1 #Down
            62   59  63 1
            63   59  64 2
            64   62  65 1
            65   62  66 1
            66   63  67 1 #Up
            67   63  68 1
            68   65  69 1
            69   65  70 2
            70   66  71 1
            71   66  72 1
            72   67  73 1
            73   68  74 1
            74   68  75 1
            75   69  76 1
            76   73  77 2
            77   76  78 1 #Up
            78   73  76 1
///
ENTRY       C06685                      Compound
NAME        Cycloheximide
FORMULA     C15H23NO4
MASS        281.1627
REMARK      Same as: D03625
DBLINKS     CAS: 66-81-9
            PubChem: 8910
            ChEBI: 27641
            3DMET: B02088
            NIKKAJI: J107.994H
ATOM        20
            1   C1y C    22.4512  -14.7698
            2   C1c C    22.4571  -16.1745
            3   C5x C    23.6635  -14.0587
            4   C1x C    21.2331  -14.0704
            5   C1b C    21.2507  -16.8738
            6   O1a O    23.6693  -16.8679
            7   C1y C    23.6576  -12.6601
            8   O5x O    24.8700  -14.7640
            9   C1y C    21.2273  -12.6717
            10  C1y C    20.0442  -16.1802
            11  C1x C    22.4395  -11.9664
            12  C1a C    24.8583  -11.9548
            13  C1a C    20.0092  -11.9664
            14  C1x C    18.8318  -16.8738
            15  C1x C    20.0442  -14.7757
            16  C5x C    17.6197  -16.1802
            17  C5x C    18.8318  -14.0704
            18  N1x N    17.6197  -14.7757
            19  O5x O    16.4015  -16.8679
            20  O5x O    18.8202  -12.6717
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 1 #Down
            12    9  13 1 #Up
            13   10  14 1
            14   10  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 2
            20    9  11 1
            21   17  18 1
///
ENTRY       C06686                      Compound
NAME        Griseofulvin
FORMULA     C17H17ClO6
MASS        352.0714
REMARK      Same as: D00209
COMMENT     Source: Penicillium griseofulvum [TAX:5078]
DBLINKS     CAS: 126-07-8
            PubChem: 8911
            ChEBI: 27779
            LIPIDMAPS: LMPK13060001
            KNApSAcK: C00002398
            NIKKAJI: J4.418K
ATOM        24
            1   C8x C    25.7830  -19.7845
            2   C8y C    25.7830  -21.1821
            3   C8y C    27.0409  -21.8810
            4   C8y C    28.2290  -21.1821
            5   C8y C    28.2290  -19.7845
            6   C8y C    27.0409  -19.0856
            7   O2x O    29.5567  -21.6015
            8   C1z C    30.3953  -20.4833
            9   C5x C    29.5567  -19.3652
            10  C1y C    31.0942  -21.7412
            11  C1x C    32.4919  -21.7412
            12  C5x C    33.1907  -20.4833
            13  C2x C    32.4919  -19.2953
            14  C2y C    31.0942  -19.2953
            15  O2a O    27.0409  -17.6880
            16  C1a C    25.7830  -16.9891
            17  O2a O    24.5951  -21.8810
            18  C1a C    23.4071  -21.1821
            19  X   Cl   27.0409  -23.2787
            20  O5x O    29.5567  -17.9675
            21  O2a O    31.0942  -17.8976
            22  C1a C    32.2822  -17.1988
            23  O5x O    34.5884  -20.4833
            24  C1a C    31.0942  -23.1389
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     5   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 2
            14    8  14 1
            15    6  15 1
            16   15  16 1
            17    2  17 1
            18   17  18 1
            19    3  19 1
            20    9  20 2
            21   14  21 1
            22   21  22 1
            23   12  23 2
            24    8   9 1 #Up
            25    8   7 1 #Down
            26   10  24 1 #Up
///
ENTRY       C06687                      Compound
NAME        Norfloxacin
FORMULA     C16H18FN3O3
MASS        319.1332
REMARK      Same as: D00210
DBLINKS     CAS: 70458-96-7
            PubChem: 8912
            NIKKAJI: J1.144D
ATOM        23
            1   C8y C    22.6983  -16.5436
            2   C8y C    22.6983  -15.1538
            3   N4y N    23.9247  -17.2386
            4   C8x C    21.4721  -17.2386
            5   C8y C    23.9247  -14.4530
            6   C8x C    21.4721  -14.4530
            7   C8x C    25.1509  -16.5436
            8   C1b C    23.9188  -18.6458
            9   C8y C    20.2516  -16.5436
            10  C8y C    25.1509  -15.1538
            11  O5x O    23.9188  -13.0399
            12  C8y C    20.2516  -15.1538
            13  C1a C    22.7042  -19.3349
            14  N1y N    19.0428  -17.2210
            15  C6a C    26.3654  -14.4414
            16  X   F    19.0428  -14.4707
            17  C1x C    17.8398  -16.5202
            18  C1x C    19.0428  -18.6050
            19  O6a O    27.5859  -15.1421
            20  O6a O    26.3597  -13.0283
            21  C1x C    16.6370  -17.2210
            22  C1x C    17.8457  -19.2998
            23  N1x N    16.6370  -18.6108
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23    7  10 2
            24    9  12 1
            25   22  23 1
///
ENTRY       C06688                      Compound
NAME        Rifampicin;
            Rifampin
FORMULA     C43H58N4O12
MASS        822.4051
REMARK      Same as: D00211
COMMENT     Source: Amycolatopsis mediterranei [TAX:33910]
DBLINKS     CAS: 13292-46-1
            PubChem: 8913
            ChEBI: 28077
            PDB-CCD: RFP
            3DMET: B02089
            NIKKAJI: J2.736G
ATOM        59
            1   C1c C    28.4218  -13.6612
            2   C1c C    28.4218  -15.0783
            3   O1a O    30.7837  -15.0109
            4   C1c C    30.7837  -13.6612
            5   C1c C    29.5690  -12.9864
            6   C2b C    33.0781  -13.6612
            7   C1c C    31.9309  -12.9864
            8   C5a C    34.2927  -15.7532
            9   C2c C    35.4400  -15.0783
            10  C2b C    35.4400  -13.6612
            11  C2b C    34.2927  -12.9864
            12  C1a C    31.9309  -11.6367
            13  C1a C    29.5690  -11.6367
            14  O1a O    27.2746  -12.9864
            15  C1a C    36.5872  -15.7532
            16  O5a O    33.1455  -15.0783
            17  N1b N    34.2927  -17.3728
            18  C1c C    27.2746  -15.7532
            19  O7a O    26.1274  -15.0783
            20  C1c C    27.2746  -17.3728
            21  C8y C    33.1455  -18.0476
            22  C8y C    33.1455  -19.3973
            23  C8y C    31.9309  -17.3728
            24  C8y C    30.7837  -18.0476
            25  C8y C    30.7837  -19.3973
            26  C8y C    31.9309  -20.0721
            27  C8y C    29.6364  -17.3728
            28  C8y C    28.4218  -18.0476
            29  C8y C    28.4218  -19.3973
            30  C8y C    29.6364  -20.0721
            31  O1a O    31.9309  -16.0231
            32  O1a O    29.6364  -16.0231
            33  C1a C    27.2746  -13.9987
            34  C7a C    24.9126  -14.4035
            35  C1a C    23.7654  -15.0783
            36  O6a O    24.9126  -13.0538
            37  C1c C    26.1274  -18.0476
            38  O2a O    24.9801  -17.3728
            39  C2b C    26.1274  -19.3973
            40  C1a C    26.1274  -16.4280
            41  C1a C    23.8329  -18.0476
            42  C2b C    24.9801  -20.0721
            43  O2a O    24.9801  -21.4218
            44  O2x O    27.2746  -20.0721
            45  C1z C    27.2746  -21.4218
            46  C5x C    29.6364  -21.4218
            47  C1a C    27.2746  -22.7714
            48  C1a C    28.4218  -16.6979
            49  O1a O    31.9309  -21.4218
            50  O5x O    30.7162  -22.0966
            51  C2b C    34.3237  -20.0910
            52  N2b N    35.5190  -19.4142
            53  N1y N    36.6904  -20.1036
            54  C1x C    36.6786  -21.4908
            55  C1x C    37.8820  -22.1992
            56  N1y N    39.0973  -21.5114
            57  C1x C    39.1090  -20.1242
            58  C1x C    37.9057  -19.4157
            59  C1a C    40.3062  -22.2232
BOND        63
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 1
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 1
            32   27  32 1
            33    2  33 1 #Up
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   26  22 2
            38   20  37 1
            39   37  38 1 #Down
            40   37  39 1
            41   20  40 1 #Down
            42   38  41 1
            43   39  42 2
            44   42  43 1
            45   29  44 1
            46   44  45 1
            47   43  45 1
            48   30  46 1
            49   45  46 1
            50   45  47 1 #Down
            51   28  48 1
            52   26  49 1
            53   50  46 2
            54   22  51 1
            55   51  52 2
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   53  58 1
            63   56  59 1
///
ENTRY       C06689                      Compound
NAME        Vancomycin
FORMULA     C66H75Cl2N9O24
MASS        1447.4302
REMARK      Same as: D00212
COMMENT     Source: Amycolatopsis orientalis [TAX:31958]
PATHWAY     ko01055  Biosynthesis of vancomycin group antibiotics
            ko01110  Biosynthesis of secondary metabolites
            ko02020  Two-component system
DBLINKS     CAS: 1404-90-6
            PubChem: 8914
            ChEBI: 28001
            LIPIDMAPS: LMPK14000004
            KNApSAcK: C00016052
            PDB-CCD: VAN
            NIKKAJI: J34.275K
ATOM        101
            1   C1y C    40.9106  -29.5975
            2   C1x C    40.9199  -28.2548
            3   O2x O    42.0632  -30.2658
            4   C1z C    42.0816  -27.6027
            5   C1y C    43.2250  -29.6136
            6   C1y C    43.2342  -28.2709
            7   C1a C    41.1534  -26.5162
            8   N1a N    43.0450  -26.5293
            9   C1a C    44.3850  -30.2819
            10  O1a O    44.4034  -27.6189
            11  C8y C    38.6871  -25.3239
            12  C8y C    39.8442  -24.6563
            13  C8y C    37.5296  -24.6636
            14  O2a O    38.6954  -26.6593
            15  C8x C    39.8369  -23.3136
            16  O2x O    40.9941  -25.3166
            17  C8x C    37.5223  -23.3284
            18  O2x O    36.3651  -25.3166
            19  C1y C    37.5349  -28.4248
            20  C8y C    38.6722  -22.6461
            21  C8y C    42.1588  -24.6489
            22  C8y C    35.2003  -24.6563
            23  C1y C    37.5349  -29.7674
            24  O2x O    36.3704  -27.7573
            25  C1y C    38.7050  -20.5304
            26  C8y C    42.1588  -23.3136
            27  C8x C    43.3160  -25.3091
            28  C8y C    34.0433  -25.3166
            29  C8x C    35.1929  -23.3136
            30  C1y C    36.3851  -30.4500
            31  C1y C    35.2057  -28.4397
            32  C5x C    39.7848  -19.8553
            33  N1x N    37.4853  -19.8626
            34  C8x C    43.3160  -22.6385
            35  X   Cl   40.9941  -22.6312
            36  C8x C    44.4658  -24.6489
            37  C8x C    32.8858  -24.6636
            38  X   Cl   34.0357  -26.6520
            39  C8x C    34.0284  -22.6461
            40  C1y C    35.2129  -29.7898
            41  O1a O    36.3777  -31.7779
            42  N1x N    40.9496  -20.5304
            43  O5x O    39.7775  -18.5200
            44  C5x C    36.3278  -20.5377
            45  C8y C    44.4658  -23.3136
            46  C8y C    32.8786  -23.3284
            47  O1a O    34.0483  -30.4425
            48  C1y C    42.0994  -19.8553
            49  C1y C    35.1708  -19.8702
            50  O5x O    36.3206  -21.8731
            51  C1y C    45.6157  -22.6312
            52  C1y C    31.7138  -22.6461
            53  C8y C    42.1068  -18.5200
            54  C5x C    43.2567  -20.5228
            55  N1x N    34.0135  -20.5453
            56  C1y C    45.6082  -20.5304
            57  O1a O    46.7729  -23.3063
            58  C1y C    31.7064  -20.5526
            59  O1a O    30.5491  -23.3136
            60  C8x C    43.2642  -17.8523
            61  C8x C    40.9423  -17.8523
            62  N1x N    44.4137  -19.8478
            63  C5x C    32.8637  -19.8775
            64  C5x C    46.7656  -19.8553
            65  N1b N    30.5417  -19.8850
            66  C8y C    43.2642  -16.5096
            67  C8x C    40.9423  -16.5169
            68  O5x O    32.9261  -18.5422
            69  N1x N    46.7581  -18.5200
            70  O5x O    47.9228  -20.5304
            71  C5a C    29.3844  -20.5453
            72  C8y C    44.4286  -15.8567
            73  C8y C    42.0994  -15.8418
            74  C1y C    45.5933  -17.8523
            75  C1c C    28.2271  -19.8775
            76  O5a O    29.3770  -21.8804
            77  C8y C    45.5860  -16.5169
            78  C8y C    44.4213  -14.5141
            79  C6a C    47.8338  -16.5690
            80  C1b C    28.2198  -18.5422
            81  N1b N    27.0625  -20.5377
            82  C8x C    46.7432  -15.8418
            83  C8x C    45.5712  -13.8389
            84  O1a O    43.2567  -13.8389
            85  C8y C    46.7359  -14.4992
            86  O1a O    47.8856  -13.8169
            87  O5x O    43.2601  -21.8897
            88  O1a O    42.1641  -14.4466
            89  O6a O    49.0243  -17.2618
            90  O6a O    47.7683  -15.2048
            91  C1a C    27.0596  -21.8896
            92  C1c C    27.0341  -17.8672
            93  C1a C    25.8165  -18.5798
            94  C1a C    27.0255  -16.5142
            95  C1b C    35.1671  -17.6860
            96  C5a C    36.3413  -17.0036
            97  N1a N    37.5142  -17.6765
            98  O5a O    36.3376  -15.6185
            99  C1b C    34.0121  -27.7599
            100 O1a O    32.8493  -28.4405
            101 O2a O    39.1528  -30.4531
BOND        110
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Up
            7     4   8 1 #Down
            8     5   9 1 #Down
            9     6  10 1 #Down
            10    5   6 1
            11   11  12 1
            12   11  13 2
            13   11  14 1
            14   12  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   19  14 1 #Up
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 2
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   24  31 1
            31   25  32 1
            32   25  33 1 #Up
            33   26  34 2
            34   26  35 1
            35   27  36 1
            36   28  37 2
            37   28  38 1
            38   29  39 1
            39   30  40 1
            40   30  41 1 #Up
            41   32  42 1
            42   32  43 2
            43   33  44 1
            44   34  45 1
            45   37  46 1
            46   40  47 1 #Down
            47   42  48 1
            48   44  49 1
            49   44  50 2
            50   45  51 1
            51   46  52 1
            52   48  53 1
            53   48  54 1 #Down
            54   49  55 1
            55   51  56 1
            56   51  57 1 #Down
            57   52  58 1
            58   52  59 1 #Up
            59   53  60 1
            60   53  61 2
            61   54  62 1
            62   55  63 1
            63   56  64 1
            64   58  65 1 #Up
            65   60  66 2
            66   61  67 1
            67   63  68 2
            68   64  69 1
            69   64  70 2
            70   65  71 1
            71   66  72 1
            72   66  73 1
            73   69  74 1
            74   71  75 1
            75   71  76 2
            76   72  77 2
            77   72  78 1
            78   74  79 1 #Down
            79   75  80 1
            80   75  81 1 #Down
            81   77  82 1
            82   78  83 2
            83   78  84 1
            84   82  85 2
            85   85  86 1
            86   17  20 2
            87   31  40 1
            88   36  45 2
            89   39  46 2
            90   56  62 1 #Down
            91   58  63 1 #Down
            92   67  73 2
            93   74  77 1
            94   83  85 1
            95   54  87 2
            96   73  88 1
            97   79  89 1
            98   79  90 2
            99   81  91 1
            100  80  92 1
            101  92  93 1
            102  92  94 1
            103  49  95 1 #Up
            104  95  96 1
            105  96  97 1
            106  96  98 2
            107  31  99 1 #Up
            108  99 100 1
            109  23 101 1 #Down
            110   1 101 1 #Up
///
ENTRY       C06690            PK        Compound
NAME        Candicidin D;
            FR-008-III
FORMULA     C59H84N2O18
MASS        1108.5719
SEQUENCE    0 Abe  1 Mak  2 Mte  3 Mtk  4 Mtd  5 Mad  6 Mad  7 Mad  8 Mad
            9 Mad  10 Mad  11 Mak  12 Mak  13 Mtk  14 Man  15 Mak  16 Mak
            17 Mae  18 Man  19 Mae  20 Man  21 Man
  GENE      0-1 FscA [UP:Q6W5Q3]; 2-4 fscB [UP:Q6W5P9]; 5-10 fscC [UP:Q6W5Q0];
            11-16 fscD [UP:Q6W5P6]; 17-20 fscE [UP:Q6W5P7]; 21 fscF
            [UP:Q6W5P8]
  ORGANISM  Streptomyces sp. FR-008
REMARK
PATHWAY     map01052  Type I polyketide structures
DBLINKS     CAS: 39372-30-0
            PubChem: 8915
            ChEBI: 3349
            3DMET: B05224
            NIKKAJI: J2.763.506G
ATOM        79
            1   C1y C    34.0874  -17.9264
            2   O2x O    32.8651  -17.2269
            3   C1y C    31.6447  -17.9296
            4   C1y C    31.6466  -19.3387
            5   C1y C    32.8688  -20.0452
            6   C1y C    34.0893  -19.3354
            7   O2a O    35.3025  -17.2339
            8   O1a O    30.4207  -20.0316
            9   N1a N    32.8707  -21.4512
            10  O1a O    35.3016  -20.0405
            11  C1a C    30.4253  -17.2317
            12  C8y C    13.4760  -17.2570
            13  C8x C    12.2609  -17.9493
            14  C8x C    12.2530  -19.3478
            15  C8y C    13.4601  -20.0540
            16  C8x C    14.6753  -19.3617
            17  C8x C    14.6833  -17.9632
            18  C1y C    36.5070  -13.7342
            19  C1y C    37.7245  -13.0271
            20  O2x O    35.2850  -13.0329
            21  C1b C    36.5070  -15.1305
            22  C1y C    37.7245  -11.6308
            23  C6a C    38.9406  -13.7284
            24  C1z C    35.2850  -11.6308
            25  C1c C    35.2967  -15.8318
            26  C1x C    36.5070  -10.9295
            27  O1a O    38.9346  -10.9237
            28  C1b C    34.0805  -10.9354
            29  O1a O    35.2791  -10.2283
            30  C2b C    34.0922  -15.1422
            31  C1c C    32.8701  -11.6365
            32  C2b C    32.8818  -15.8376
            33  C1b C    31.6529  -10.9412
            34  O1a O    32.8701  -13.0388
            35  C2b C    31.6715  -15.1553
            36  C1c C    30.4426  -11.6425
            37  C2b C    30.4543  -15.8562
            38  C1b C    29.2324  -10.9471
            39  C2b C    29.2439  -15.1610
            40  C1c C    28.0278  -11.6552
            41  C2b C    28.0395  -15.8622
            42  C1b C    26.8104  -10.9600
            43  C2b C    26.8292  -15.1670
            44  C5a C    25.6001  -11.6611
            45  C2b C    25.6118  -15.8679
            46  C1b C    24.3898  -10.9659
            47  O5a O    25.6001  -13.0634
            48  C2b C    24.4015  -15.1727
            49  C1b C    23.1794  -11.6669
            50  C2b C    23.1911  -15.8739
            51  C1b C    21.9679  -10.9717
            52  C2b C    21.9868  -15.1785
            53  C5a C    20.7576  -11.6728
            54  C2b C    20.7634  -15.8796
            55  C1b C    19.5473  -10.9776
            56  O5a O    20.7576  -13.0751
            57  C2b C    19.5532  -15.1844
            58  C7a C    18.3370  -11.6786
            59  C2b C    18.3429  -15.8856
            60  O7a O    18.3370  -13.0810
            61  O6a O    17.1197  -10.9776
            62  C1c C    17.1197  -15.1844
            63  C1c C    17.1197  -13.7822
            64  C1a C    16.1277  -16.1656
            65  O1a O    28.0365  -13.0541
            66  O1a O    30.4320  -13.0391
            67  C1c C    15.9065  -13.0815
            68  C1b C    14.6984  -13.7739
            69  C1c C    13.4903  -13.0744
            70  C1c C    12.2821  -13.7667
            71  O1a O    11.0740  -13.0673
            72  C1a C    15.8994  -11.6827
            73  C1a C    13.4831  -11.6755
            74  C1b C    12.2750  -15.1656
            75  O6a O    40.1465  -13.0180
            76  O6a O    39.2987  -15.0739
            77  C5a C    13.4831  -15.8650
            78  O5a O    14.6955  -15.1671
            79  N1a N    13.4521  -21.4529
BOND        82
            1     7   1 1
            2     1   2 1
            3    18  19 1
            4    18  20 1
            5    18  21 1
            6    19  22 1
            7    19  23 1
            8    20  24 1
            9    21  25 1
            10   22  26 1
            11   22  27 1
            12   24  28 1
            13   24  29 1
            14   25   7 1
            15   25  30 1
            16   28  31 1
            17   30  32 2
            18   31  33 1
            19   31  34 1
            20   32  35 1
            21   33  36 1
            22   35  37 2
            23   36  38 1
            24   37  39 1
            25   38  40 1
            26   39  41 2
            27   40  42 1
            28   41  43 1
            29   42  44 1
            30   43  45 2
            31   44  46 1
            32   44  47 2
            33   45  48 1
            34   46  49 1
            35   48  50 2
            36   49  51 1
            37   50  52 1
            38   51  53 1
            39   52  54 2
            40   53  55 1
            41   53  56 2
            42   54  57 1
            43   55  58 1
            44   57  59 2
            45   58  60 1
            46   58  61 2
            47   59  62 1
            48   60  63 1
            49   62  64 1
            50   24  26 1
            51   62  63 1
            52    4   8 1 #Down
            53   40  65 1
            54   12  13 2
            55   36  66 1
            56   13  14 1
            57   63  67 1
            58   14  15 2
            59   67  68 1
            60   15  16 1
            61   68  69 1
            62   16  17 2
            63   69  70 1
            64   17  12 1
            65   70  71 1
            66    2   3 1
            67   67  72 1
            68    5   9 1 #Up
            69   69  73 1
            70    3   4 1
            71   70  74 1
            72    6  10 1 #Up
            73   23  75 2
            74    4   5 1
            75   23  76 1
            76    3  11 1 #Up
            77   74  77 1
            78   77  12 1
            79    5   6 1
            80   77  78 2
            81    6   1 1
            82   15  79 1
///
ENTRY       C06691                      Compound
NAME        Actinorhodin;
            Actinorhodine
FORMULA     C32H26O14
MASS        634.1323
REMARK
REACTION    R06697
PATHWAY     ko01057  Biosynthesis of type II polyketide products
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 1397-77-9
            PubChem: 8916
            ChEBI: 2448
            PDB-CCD: ZCT
            3DMET: B02090
            NIKKAJI: J480.353A
ATOM        46
            1   C8y C    24.7100  -16.7300
            2   C8y C    25.4100  -17.9900
            3   C5x C    25.4100  -15.5400
            4   C8y C    23.3100  -16.7300
            5   C5x C    26.8100  -17.9900
            6   C8y C    24.7100  -19.1800
            7   C2y C    26.8100  -15.5400
            8   O5x O    24.7100  -14.3500
            9   C8y C    22.6100  -17.9900
            10  O1a O    22.6100  -15.5400
            11  C2y C    27.5100  -16.8000
            12  O5x O    27.5100  -19.1800
            13  C8x C    23.3100  -19.1800
            14  O1a O    25.4100  -20.3700
            15  C1y C    27.5100  -14.3500
            16  C8y C    21.2100  -17.9900
            17  C1x C    28.9100  -16.8000
            18  O2x O    28.9100  -14.3500
            19  C1a C    26.8100  -13.1600
            20  C8y C    20.5100  -16.7300
            21  C8x C    20.5100  -19.1800
            22  C1y C    29.6100  -15.6100
            23  C8y C    19.1100  -16.7300
            24  O1a O    21.2100  -15.5400
            25  C8y C    19.1100  -19.1800
            26  C1b C    31.0100  -15.6100
            27  C8y C    18.4100  -17.9900
            28  C5x C    18.4100  -15.5400
            29  O1a O    18.4100  -20.4400
            30  C6a C    31.7100  -14.3500
            31  C5x C    17.0100  -17.9900
            32  C2y C    17.0100  -15.5400
            33  O5x O    19.1100  -14.3500
            34  O6a O    33.1100  -14.3500
            35  O6a O    31.0100  -13.1600
            36  C2y C    16.3100  -16.8000
            37  O5x O    16.3100  -19.1800
            38  C1y C    16.3100  -14.3500
            39  C1x C    14.9100  -16.8000
            40  O2x O    14.9100  -14.3500
            41  C1a C    17.0100  -13.0900
            42  C1y C    14.2100  -15.5400
            43  C1b C    12.8100  -15.5400
            44  C6a C    12.0400  -14.3500
            45  O6a O    10.6400  -14.3500
            46  O6a O    12.8100  -13.0900
BOND        51
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    9  16 1
            16   11  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 2
            20   16  21 1
            21   17  22 1
            22   20  23 1
            23   20  24 1
            24   21  25 2
            25   22  26 1 #Down
            26   23  27 2
            27   23  28 1
            28   25  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   28  33 2
            33   30  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 2
            37   32  38 1
            38   36  39 1
            39   38  40 1
            40   38  41 1 #Down
            41   39  42 1
            42   42  43 1 #Up
            43   43  44 1
            44   44  45 1
            45   44  46 2
            46    7  11 2
            47    9  13 1
            48   18  22 1
            49   25  27 1
            50   32  36 2
            51   40  42 1
///
ENTRY       C06692                      Compound
NAME        Polyoxin B
FORMULA     C17H25N5O13
MASS        507.1449
REMARK
DBLINKS     CAS: 19396-06-6
            PubChem: 8917
            3DMET: B05225
            NIKKAJI: J995D
ATOM        35
            1   C1y C    30.2481  -16.4627
            2   N4y N    31.5811  -16.0358
            3   O2x O    29.1021  -15.5973
            4   C1y C    29.8328  -17.7606
            5   C8x C    31.9026  -14.6853
            6   C8y C    32.5985  -16.9888
            7   C1y C    27.9737  -16.4393
            8   C1y C    28.4121  -17.7606
            9   O1a O    30.5228  -18.9709
            10  C8y C    33.2356  -14.2702
            11  N4x N    33.9432  -16.5855
            12  O5x O    32.2885  -18.3629
            13  C1c C    26.6113  -16.0651
            14  O1a O    27.9794  -19.1288
            15  C8y C    34.2472  -15.2348
            16  C1b C    33.5573  -12.9078
            17  N1b N    25.4010  -16.7667
            18  C6a C    26.6055  -14.6678
            19  O5x O    35.5860  -14.8314
            20  O1a O    34.9020  -12.5336
            21  C5a C    24.1967  -16.0651
            22  O6a O    27.5935  -13.6737
            23  O6a O    25.6057  -13.6737
            24  C1c C    22.9864  -16.7667
            25  O5a O    24.2550  -14.6678
            26  C1c C    21.7761  -16.0651
            27  N1a N    22.9806  -18.1640
            28  C1c C    20.5718  -16.7667
            29  O1a O    21.7704  -14.6678
            30  C1b C    19.3615  -16.0651
            31  O1a O    20.5658  -18.1640
            32  O7a O    18.1570  -16.7667
            33  C7a C    16.9467  -16.0651
            34  N1a N    15.7307  -16.7608
            35  O6a O    16.9409  -14.6678
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 1
            16   13  17 1
            17   13  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   18  23 2
            23   21  24 1
            24   21  25 2
            25   24  26 1
            26   24  27 1
            27   26  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 1
            31   30  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35    7   8 1
            36   11  15 1
///
ENTRY       C06693            PK        Compound
NAME        Monensin
FORMULA     C36H62O11
MASS        670.4292
SEQUENCE    0 Man  1 Mte  2 Mtd  3 Mae  4 Mtd  5 Ete  6 Mad  7 Mte  8 Mak
            9 Mak  10 Mak  11 Mtk  12 Mtn
  GENE      0-1 monAI [UP:Q846X6]; 2 monAII [UP:Q846X5]; 3-4 monAIII
            [UP:Q846X4]; 5-6 molAIV [UP:Q846X3]; 7-8 monAV [UP:Q846X2];
            9 monAVI [UP:Q846X1]; 10 monAVII [UP:Q846W5]; 11-12 monAVIII
            [UP:Q846W6]
  ORGANISM  Actinomycetes; Streptomyces cinnamonensis
REMARK      Same as: D08228
COMMENT     Source: Streptomyces cinnamonensis [TAX:1900]
DBLINKS     CAS: 17090-79-8
            PubChem: 8918
            3DMET: B02091
            NIKKAJI: J39.488B
ATOM        47
            1   C1z C    20.4952  -15.9886
            2   O2x O    21.8322  -16.9986
            3   O2x O    19.8178  -17.1539
            4   C1x C    21.1664  -14.8115
            5   C1x C    19.8237  -14.8244
            6   C1z C    23.1880  -15.9827
            7   C1y C    18.4750  -17.1481
            8   C1x C    22.5095  -14.8115
            9   C1y C    18.4867  -14.8244
            10  C1y C    24.5308  -15.9827
            11  C1c C    17.7906  -18.3122
            12  C1y C    17.8094  -15.9827
            13  O1a O    17.8035  -13.6415
            14  O2x O    25.9216  -16.9986
            15  C1x C    25.2023  -14.8056
            16  C1c C    16.4419  -18.3122
            17  C1a C    18.4562  -19.4777
            18  C1a C    16.4536  -15.9710
            19  C1z C    27.2224  -15.9710
            20  C1x C    26.5451  -14.8056
            21  C1c C    15.7646  -19.4777
            22  O2a O    15.7646  -17.1353
            23  C1y C    28.5724  -15.9710
            24  C1b C    27.8823  -14.7998
            25  C6a C    14.4160  -19.4777
            26  C1a C    16.4303  -20.6421
            27  C1a C    14.4160  -17.1353
            28  O2x O    29.9444  -16.9273
            29  O6a O    13.7258  -20.6421
            30  O6a O    13.4525  -18.5142
            31  C1y C    31.2583  -15.9653
            32  C1x C    30.5808  -14.7998
            33  C1y C    32.6010  -15.9653
            34  O2x O    33.2666  -17.1294
            35  C1y C    33.2852  -14.7998
            36  C1z C    34.6167  -17.1353
            37  C1x C    34.6224  -14.8056
            38  C1a C    32.5953  -13.6298
            39  C1y C    35.2938  -15.9769
            40  C1b C    35.9944  -17.1294
            41  O1a O    34.6036  -18.5142
            42  C1a C    36.6426  -15.9710
            43  O1a O    36.6904  -18.3239
            44  C1a C    29.2145  -13.4469
            45  C1a C    23.1797  -17.5358
            46  C1y C    29.2781  -14.7853
            47  C1a C    27.1716  -13.5984
BOND        51
            1    10  14 1
            2    10  15 1
            3    11  16 1
            4    11  17 1 #Up
            5    12  18 1 #Down
            6    19  14 1
            7    15  20 1
            8    16  21 1
            9    16  22 1 #Down
            10   19  23 1
            11   19  24 1 #Down
            12   21  25 1
            13   21  26 1 #Down
            14   22  27 1
            15   23  28 1
            16   23  46 1
            17   25  29 1
            18   25  30 2
            19   28  31 1
            20   46  32 1
            21   31  33 1
            22   33  34 1
            23   33  35 1
            24   34  36 1
            25   35  37 1
            26   35  38 1 #Up
            27   36  39 1
            28   36  40 1 #Down
            29   36  41 1 #Up
            30   39  42 1 #Up
            31   40  43 1
            32    6   8 1
            33    9  12 1
            34   19  20 1
            35   31  32 1
            36   37  39 1
            37    1   2 1 #Up
            38    1   3 1
            39    1   4 1 #Down
            40    1   5 1
            41    6   2 1
            42   46  44 1 #Up
            43    7   3 1
            44    4   8 1
            45    5   9 1
            46    6  45 1 #Down
            47    6  10 1
            48    7  11 1
            49    7  12 1
            50    9  13 1 #Up
            51   24  47 1
///
ENTRY       C06694                      Compound
NAME        Fusidic acid
FORMULA     C31H48O6
MASS        516.3451
REMARK      Same as: D04281
DBLINKS     PubChem: 8919
            ChEBI: 29013
            KNApSAcK: C00023903
            PDB-CCD: FUA
            3DMET: B02092
            NIKKAJI: J16.166G
ATOM        37
            1   C1x C    24.3012  -21.1635
            2   C1y C    24.3012  -22.5657
            3   C1y C    25.5155  -23.2668
            4   C1y C    26.7300  -22.5657
            5   C1z C    26.7300  -21.1635
            6   C1x C    25.5155  -20.4623
            7   C1x C    27.9443  -23.2668
            8   C1x C    29.1587  -22.5657
            9   C1z C    29.1587  -21.1635
            10  C1y C    27.9443  -20.4623
            11  C1z C    30.3731  -20.4623
            12  C1y C    30.3731  -19.0601
            13  C1x C    29.1587  -18.3589
            14  C1y C    27.9443  -19.0601
            15  C1x C    31.7067  -20.8956
            16  C1y C    32.5310  -19.7611
            17  C2y C    31.7067  -18.6267
            18  O1a O    23.0867  -23.2668
            19  C1a C    25.5155  -24.6689
            20  C1a C    29.1587  -20.0416
            21  C1a C    26.7300  -19.7611
            22  C1a C    30.3731  -21.8645
            23  O7a O    33.9066  -19.7611
            24  C2c C    31.7067  -17.0141
            25  C6a C    32.9351  -16.3046
            26  O6a O    34.1510  -17.0062
            27  C7a C    34.6077  -20.9755
            28  C1a C    36.0098  -20.9755
            29  O6a O    33.9162  -22.1730
            30  O6a O    32.9348  -14.8984
            31  C1b C    30.4684  -16.2954
            32  C1b C    29.2586  -16.9939
            33  C2b C    28.0488  -16.2954
            34  C2c C    26.8390  -16.9939
            35  C1a C    25.6292  -16.2954
            36  C1a C    26.8390  -18.3907
            37  O1a O    27.9443  -17.6631
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Down
            22    3  19 1 #Down
            23    9  20 1 #Down
            24    5  21 1 #Up
            25   11  22 1 #Up
            26   16  23 1 #Up
            27   17  24 2
            28   24  25 1
            29   25  26 1
            30   23  27 1
            31   27  28 1
            32   27  29 2
            33   25  30 2
            34   24  31 1
            35   31  32 1
            36   32  33 1
            37   33  34 2
            38   34  35 1
            39   34  36 1
            40   14  37 1 #Down
///
ENTRY       C06695                      Compound
NAME        2-Oxazolidinone
FORMULA     C3H5NO2
MASS        87.032
REMARK
DBLINKS     CAS: 497-25-6
            PubChem: 8920
            3DMET: B02093
            NIKKAJI: J36.850D
ATOM        6
            1   C7x C    26.1290  -15.5745
            2   N1x N    25.6965  -16.9074
            3   O7x O    24.9950  -14.7502
            4   O6a O    27.4736  -15.2061
            5   C1x C    24.2992  -16.9074
            6   C1x C    23.8608  -15.5745
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   6 1
///
ENTRY       C06696                      Compound
NAME        Lead;
            Pb;
            Pb2+
FORMULA     Pb
MASS        207.9766
PATHWAY     ko02020  Two-component system
DBLINKS     CAS: 7439-92-1
            PubChem: 8921
            ChEBI: 27889
            PDB-CCD: PB
            NIKKAJI: J3.727C
ATOM        1
            1   Z   Pb    0.0000    0.0000 #2+
BOND        0
///
ENTRY       C06697                      Compound
NAME        Arsenite
FORMULA     AsO3
MASS        122.9063
REACTION    R05747 R05751 R05752 R05755
ENZYME      1.20.4.1        1.20.98.1       1.20.99.1       2.1.1.137
DBLINKS     CAS: 15502-74-6
            PubChem: 8922
            ChEBI: 29866
            PDB-CCD: AST
            NIKKAJI: J2.763.523G
ATOM        4
            1   Z   As   13.9672   -7.9552
            2   O0  O    13.3159   -7.5789 #-
            3   O0  O    14.8579   -7.5667 #-
            4   O0  O    13.9672   -8.7083 #-
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       C06698                      Compound
NAME        Monosaccharide
DBLINKS     PubChem: 8923
            ChEBI: 35381
///
ENTRY       C06699                      Compound
NAME        Polar amino acid
DBLINKS     PubChem: 8924
///
ENTRY       C06700                      Compound
NAME        Nonpolar amino acid
DBLINKS     PubChem: 8925
///
ENTRY       C06701                      Compound
NAME        Phosphonate;
            Phosphorous acid;
            Phosphonic acid
FORMULA     PH3O3
MASS        81.982
REACTION    R05746
ENZYME      1.20.1.1
DBLINKS     CAS: 13598-36-2
            PubChem: 8926
            ChEBI: 16215 44976
            PDB-CCD: PHS
            3DMET: B01029
            NIKKAJI: J96.461A
ATOM        4
            1   P1b P     0.0000    0.0000
            2   O1c O    -0.7138   -0.4138
            3   O1c O     0.7138   -0.4138
            4   O1c O     0.0000    0.8241
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2
///
ENTRY       C06702                      Compound
NAME        Polyamine
DBLINKS     CAS: 27308-78-7
            PubChem: 8927
            ChEBI: 51349
///
ENTRY       C06703                      Compound
NAME        Quaternary amine
DBLINKS     PubChem: 8928
            ChEBI: 35267
///
ENTRY       C06704                      Compound
NAME        Iron chelate
PATHWAY     ko02010  ABC transporters
DBLINKS     PubChem: 8929
///
ENTRY       C06705                      Compound
NAME        Capsular polysaccharide
PATHWAY     ko02010  ABC transporters
DBLINKS     PubChem: 8930
///
ENTRY       C06706                      Compound
NAME        Lipo-oligosaccharide
PATHWAY     ko02010  ABC transporters
DBLINKS     PubChem: 8931
///
ENTRY       C06707                      Compound
NAME        Teichoic acid
PATHWAY     ko02010  ABC transporters
DBLINKS     PubChem: 8932
            ChEBI: 30049
///
ENTRY       C06708                      Compound
NAME        Xenobiotic
DBLINKS     PubChem: 8933
            ChEBI: 35703
///
ENTRY       C06710                      Compound
NAME        Silver;
            Argentum;
            Ag;
            Ag+
FORMULA     Ag
MASS        106.9051
REMARK
DBLINKS     CAS: 7440-22-4
            PubChem: 8935
            ChEBI: 9141
            PDB-CCD: AG
            NIKKAJI: J3.730C
ATOM        1
            1   Z   Ag    0.0000    0.0000
BOND        0
///
ENTRY       C06711                      Compound
NAME        Fluoren-9-ol;
            9-Fluorenol;
            9-Hydroxyfluorene;
            Diphenylene carbinol
FORMULA     C13H10O
MASS        182.0732
REACTION    R05349 R05350 R05422 R05494
PATHWAY     ko00628  Fluorene degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.256       1.14.12.12      1.14.-.-
DBLINKS     CAS: 1689-64-1
            PubChem: 8936
            ChEBI: 16904
            3DMET: B01030
            NIKKAJI: J7.758E
ATOM        14
            1   C8x C    15.7500  -10.8500
            2   C8x C    15.7500   -9.4500
            3   C8x C    16.9400   -8.7500
            4   C8y C    18.2000   -9.4500
            5   C8y C    18.2000  -10.8500
            6   C8x C    16.9400  -11.5500
            7   C8y C    20.5800   -9.4500
            8   C8y C    20.5800  -10.8500
            9   C1y C    19.3900  -11.5500
            10  C8x C    21.8400   -8.7500
            11  C8x C    23.0300   -9.4500
            12  C8x C    23.0300  -10.8500
            13  C8x C    21.8400  -11.5500
            14  O1a O    19.3900  -12.9500
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    8  13 2
            16    9  14 1
///
ENTRY       C06712                      Compound
NAME        Fluoren-9-one;
            9-Fluorenone
FORMULA     C13H8O
MASS        180.0575
REACTION    R05349 R05350 R05435 R05436 R07799
PATHWAY     ko00628  Fluorene degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.256       1.14.12.-       1.14.-.-
DBLINKS     CAS: 486-25-9
            PubChem: 8937
            ChEBI: 17922
            3DMET: B01031
            NIKKAJI: J2.596H
ATOM        14
            1   C8x C    23.7381  -21.2234
            2   C8x C    23.7381  -19.8849
            3   C8x C    24.8758  -19.2156
            4   C8y C    26.0805  -19.8849
            5   C8y C    26.0805  -21.2234
            6   C8x C    24.8758  -21.8926
            7   C8y C    28.3559  -19.8849
            8   C8y C    28.3559  -21.2234
            9   C5x C    27.2182  -21.8926
            10  C8x C    29.5606  -19.2156
            11  C8x C    30.6983  -19.8849
            12  C8x C    30.6983  -21.2234
            13  C8x C    29.5606  -21.8926
            14  O5x O    27.2182  -23.2311
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    8  13 2
            16    9  14 2
///
ENTRY       C06714                      Compound
NAME        3-Hydroxypimeloyl-CoA;
            3-Hydroxypimelyl-CoA
FORMULA     C28H46N7O20P3S
MASS        925.1731
REACTION    R05305 R05593 R05594 R05601
PATHWAY     ko00632  Benzoate degradation via CoA ligation
            ko01100  Metabolic pathways
ENZYME      1.1.1.259       3.1.2.-         3.7.1.-         4.2.1.-
DBLINKS     PubChem: 8938
            ChEBI: 15485
            NIKKAJI: J2.763.604G
ATOM        59
            1   N4y N    -0.3345    1.6138
            2   C1y C    -0.9414    1.4172
            3   C8y C     0.7621    1.6138
            4   C8x C    -0.3345    2.2517
            5   O2x O    -1.4586    1.7931
            6   C1y C    -1.1414    0.8103
            7   C8y C     0.7655    2.2517
            8   N5x N     1.3138    1.2931
            9   N5x N     0.2172    2.5724
            10  C1y C    -1.9759    1.4172
            11  C1y C    -1.7793    0.8103
            12  O1a O    -0.7655    0.3000
            13  C8y C     1.3207    2.5690
            14  C8x C     1.8655    1.6103
            15  C1b C    -2.5828    1.6172
            16  O2b O    -2.1069    0.3276
            17  N5x N     1.8690    2.2483
            18  N1a N     1.3207    3.2034
            19  O2b O    -3.5000    1.1379
            20  P1b P    -2.9483    0.3276
            21  P1b P    -4.1345    1.1379
            22  O1c O    -3.6138    0.3276
            23  O1c O    -2.9483    1.0690
            24  O1c O    -2.9483   -0.3138
            25  O2c O    -4.1310   -0.0379
            26  O1c O    -4.1379    1.7759
            27  O1c O    -4.7724    1.1414
            28  P1b P    -4.1414   -1.2931
            29  O2b O    -3.5034   -1.2931
            30  O1c O    -4.1448   -1.9310
            31  O1c O    -4.7793   -1.2931
            32  C1b C    -2.9552   -0.9724
            33  C1d C    -2.4035   -1.2931
            34  C1c C    -1.8552   -0.9724
            35  C1a C    -2.4035   -1.9310
            36  C1a C    -2.4069   -0.6586
            37  C5a C    -1.3035   -1.2931
            38  O1a O    -1.8552   -0.3379
            39  N1b N    -0.7552   -0.9724
            40  O5a O    -1.3035   -1.9310
            41  C1b C    -0.2034   -1.2931
            42  C1b C     0.3448   -0.9724
            43  C5a C     0.8966   -1.2931
            44  N1b N     1.4448   -0.9724
            45  O5a O     0.8966   -1.9310
            46  C1b C     1.9966   -1.2931
            47  C1b C     2.5448   -0.9724
            48  S2a S     3.0966   -1.2931
            49  C5a C     3.6448   -0.9724
            50  C1b C     4.1966   -1.2931
            51  O5a O     3.6448   -0.3379
            52  C1c C     4.7448   -0.9724
            53  C1b C     5.2966   -1.2931
            54  O1a O     4.7448   -0.3379
            55  C1b C     5.8448   -0.9724
            56  C1b C     6.3965   -1.2931
            57  C6a C     6.9448   -0.9724
            58  O6a O     6.9448   -0.3379
            59  O6a O     7.4965   -1.2931
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   57  59 2
            59    7   9 1
            60   10  11 1
            61   14  17 1
///
ENTRY       C06715                      Compound
NAME        3-Oxopimeloyl-CoA;
            3-Ketopimelyl-CoA
FORMULA     C28H44N7O20P3S
MASS        923.1575
REACTION    R05305 R05586
PATHWAY     ko00632  Benzoate degradation via CoA ligation
ENZYME      1.1.1.259       2.3.1.-
DBLINKS     PubChem: 8939
            ChEBI: 15492
            NIKKAJI: J2.763.627F
ATOM        59
            1   N4y N    -0.3345    1.6138
            2   C1y C    -0.9414    1.4172
            3   C8y C     0.7621    1.6138
            4   C8x C    -0.3345    2.2552
            5   O2x O    -1.4586    1.7966
            6   C1y C    -1.1414    0.8138
            7   C8y C     0.7655    2.2552
            8   N5x N     1.3138    1.2931
            9   N5x N     0.2172    2.5724
            10  C1y C    -1.9759    1.4172
            11  C1y C    -1.7793    0.8138
            12  O1a O    -0.7655    0.3000
            13  C8y C     1.3207    2.5690
            14  C8x C     1.8655    1.6103
            15  C1b C    -2.5828    1.6172
            16  O2b O    -2.1069    0.3276
            17  N5x N     1.8690    2.2483
            18  N1a N     1.3207    3.2034
            19  O2b O    -3.5000    1.1414
            20  P1b P    -2.9483    0.3276
            21  P1b P    -4.1345    1.1414
            22  O1c O    -3.6172    0.3276
            23  O1c O    -2.9483    1.0724
            24  O1c O    -2.9483   -0.3138
            25  O2c O    -4.1241   -0.1414
            26  O1c O    -4.1379    1.7793
            27  O1c O    -4.7724    1.1448
            28  P1b P    -4.1414   -1.2897
            29  O2b O    -3.5034   -1.2897
            30  O1c O    -4.1448   -1.9276
            31  O1c O    -4.7793   -1.2897
            32  C1b C    -2.9552   -0.9724
            33  C1d C    -2.4035   -1.2897
            34  C1c C    -1.8552   -0.9724
            35  C1a C    -2.4035   -1.9276
            36  C1a C    -2.4069   -0.6552
            37  C5a C    -1.3035   -1.2897
            38  O1a O    -1.8552   -0.3379
            39  N1b N    -0.7552   -0.9724
            40  O5a O    -1.3035   -1.9276
            41  C1b C    -0.2034   -1.2897
            42  C1b C     0.3448   -0.9724
            43  C5a C     0.8966   -1.2897
            44  N1b N     1.4448   -0.9724
            45  O5a O     0.8966   -1.9276
            46  C1b C     1.9966   -1.2897
            47  C1b C     2.5448   -0.9724
            48  S2a S     3.0966   -1.2897
            49  C5a C     3.6448   -0.9724
            50  C1b C     4.1966   -1.2897
            51  O5a O     3.6448   -0.3379
            52  C5a C     4.7448   -0.9724
            53  C1b C     5.2966   -1.2897
            54  O5a O     4.7448   -0.3379
            55  C1b C     5.8448   -0.9724
            56  C1b C     6.3965   -1.2897
            57  C6a C     6.9448   -0.9724
            58  O6a O     6.9448   -0.3379
            59  O6a O     7.4965   -1.2897
BOND        61
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   57  59 2
            59    7   9 1
            60   10  11 1
            61   14  17 1
///
ENTRY       C06717                      Compound
NAME        Mycothiol
FORMULA     C17H30N2O12S
MASS        486.1519
REMARK      Same as: G11174
REACTION    R05307 R05715 R05716
ENZYME      1.2.1.-         1.8.1.15
DBLINKS     PubChem: 8940
            ChEBI: 16768
            NIKKAJI: J663.936D
ATOM        32
            1   C1y C     3.6583   -6.4625
            2   C1y C     4.3750   -6.8792
            3   C1y C     5.0927   -6.4642
            4   C1y C     5.0936   -5.6367
            5   C1y C     4.3770   -5.2242
            6   C1y C     3.6593   -5.6350
            7   C1y C     0.7917   -7.2958
            8   C1y C     0.7917   -8.1250
            9   C1y C     1.5120   -8.5417
            10  C1y C     2.2282   -8.1250
            11  C1y C     2.2282   -7.2958
            12  O2x O     1.5120   -6.8833
            13  O2a O     2.9430   -6.8839
            14  N1b N     2.9430   -8.5411
            15  O1a O     0.0732   -8.5420
            16  C1b C     0.0732   -6.8830
            17  O1a O     1.5131   -9.3708
            18  O1a O    -0.6500   -7.2875
            19  O1a O     4.3780   -4.3951
            20  O1a O     5.8108   -6.8817
            21  O1a O     4.3740   -7.7083
            22  O1a O     2.9412   -5.2217
            23  O1a O     5.8128   -5.2251
            24  C5a C     2.9375   -9.3667
            25  C1c C     3.6542   -9.7792
            26  N1b N     4.3733   -9.3675
            27  C1b C     3.6532  -10.6083
            28  C5a C     5.0914   -9.7809
            29  C1a C     5.8106   -9.3692
            30  O5a O     5.0905  -10.6100
            31  O5a O     2.2214   -9.7764
            32  S1a S     2.9340  -11.0241
BOND        33
            1     7  16 1 #Up
            2     3   4 1
            3     9  17 1 #Up
            4     4   5 1
            5    16  18 1
            6     1  13 1 #Up
            7     5   6 1
            8     5  19 1 #Up
            9     7   8 1
            10    3  20 1 #Up
            11    8   9 1
            12    2  21 1 #Up
            13    9  10 1
            14    6  22 1 #Down
            15   10  11 1
            16    4  23 1 #Down
            17   11  12 1
            18   14  24 1
            19   12   7 1
            20   24  25 1
            21    6   1 1
            22   25  26 1
            23   11  13 1 #Down
            24   25  27 1 #Up
            25   26  28 1
            26   10  14 1 #Down
            27   28  29 1
            28    1   2 1
            29   28  30 2
            30    8  15 1 #Down
            31   24  31 2
            32    2   3 1
            33   27  32 1
///
ENTRY       C06718                      Compound
NAME        S-Formylmycothiol
FORMULA     C18H30N2O13S
MASS        514.1469
REACTION    R05307 R09129
ENZYME      1.1.1.306       1.2.1.-
DBLINKS     PubChem: 8941
            ChEBI: 15735
            NIKKAJI: J2.763.665I
ATOM        34
            1   C1y C    30.6118  -18.1304
            2   C1y C    31.8229  -18.8345
            3   C1y C    33.0357  -18.1332
            4   C1y C    33.0372  -16.7349
            5   C1y C    31.8263  -16.0379
            6   C1y C    30.6135  -16.7320
            7   C1y C    25.7678  -19.5385
            8   C1y C    25.7678  -20.9397
            9   C1y C    26.9850  -21.6438
            10  C1y C    28.1952  -20.9397
            11  C1y C    28.1952  -19.5385
            12  O2x O    26.9850  -18.8414
            13  O2a O    29.4031  -18.8424
            14  N1b N    29.4031  -21.6428
            15  O1a O    24.5537  -21.6443
            16  C1b C    24.5537  -18.8409
            17  O1a O    26.9868  -23.0448
            18  O1a O    23.3316  -19.5245
            19  O1a O    31.8280  -14.6369
            20  O1a O    34.2491  -18.8387
            21  O1a O    31.8212  -20.2355
            22  O1a O    29.4001  -16.0337
            23  O1a O    34.2525  -16.0394
            24  C5a C    29.3938  -23.0379
            25  C1c C    30.6049  -23.7349
            26  N1b N    31.8200  -23.0392
            27  C1b C    30.6032  -25.1360
            28  C5a C    33.0335  -23.7378
            29  C1a C    34.2488  -23.0421
            30  O5a O    33.0319  -25.1388
            31  O5a O    28.1837  -23.7302
            32  S2a S    29.3879  -25.8386
            33  C4a C    29.3888  -27.2300
            34  O4a O    28.1852  -27.9259
BOND        35
            1     7  16 1 #Up
            2     3   4 1
            3     9  17 1 #Up
            4     4   5 1
            5    16  18 1
            6     1  13 1 #Up
            7     5   6 1
            8     5  19 1 #Up
            9     7   8 1
            10    3  20 1 #Up
            11    8   9 1
            12    2  21 1 #Up
            13    9  10 1
            14    6  22 1 #Down
            15   10  11 1
            16    4  23 1 #Down
            17   11  12 1
            18   14  24 1
            19   12   7 1
            20   24  25 1
            21    6   1 1
            22   25  26 1
            23   11  13 1 #Down
            24   25  27 1 #Up
            25   26  28 1
            26   10  14 1 #Down
            27   28  29 1
            28    1   2 1
            29   28  30 2
            30    8  15 1 #Down
            31   24  31 2
            32    2   3 1
            33   27  32 1
            34   32  33 1
            35   33  34 2
///
ENTRY       C06719                      Compound
NAME        Dihydrophloroglucinol
FORMULA     C6H8O3
MASS        128.0473
REACTION    R05308 R07831
PATHWAY     ko00632  Benzoate degradation via CoA ligation
ENZYME      1.3.1.57        3.7.1.-
DBLINKS     PubChem: 8942
            ChEBI: 16370
            3DMET: B01032
            NIKKAJI: J2.763.667E
ATOM        9
            1   C1y C    28.8400  -16.2371
            2   C1x C    30.0508  -16.9414
            3   C1x C    27.6233  -16.9414
            4   O1a O    28.8457  -14.8399
            5   C5x C    30.0508  -18.3443
            6   C2y C    27.6233  -18.3443
            7   C2x C    28.8400  -19.0372
            8   O5x O    31.2675  -19.0372
            9   O1a O    26.4125  -19.0372
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6   7 2
///
ENTRY       C06720                      Compound
NAME        1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate;
            1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate
FORMULA     C8H10O4
MASS        170.0579
REACTION    R05309 R05665
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.12.-
DBLINKS     PubChem: 8943
            ChEBI: 17641
            NIKKAJI: J2.368.058K
ATOM        12
            1   C1z C    -0.2448    0.1310
            2   C1y C     0.5828    0.1448
            3   C2x C    -0.6448   -0.5724
            4   C6a C    -0.9828    0.5793
            5   O1a O    -0.2448    0.9828
            6   C2y C     1.0035   -0.5517
            7   O1a O     0.9862    0.8483
            8   C2x C    -0.2276   -1.2690
            9   O6a O    -1.6483    0.2034
            10  O6a O    -1.0000    1.3000
            11  C2x C     0.5931   -1.2586
            12  C1a C     1.8276   -0.5414
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    6  11 2
            11    6  12 1
            12    8  11 1
///
ENTRY       C06721                      Compound
NAME        cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene
FORMULA     C12H10O2S
MASS        218.0402
REACTION    R05310
ENZYME      1.3.1.60
DBLINKS     PubChem: 8944
            ChEBI: 16941
            NIKKAJI: J2.763.685C
ATOM        15
            1   C8y C    28.6127  -16.9809
            2   C8y C    29.9131  -17.4474
            3   C8y C    28.6301  -15.5520
            4   C1y C    27.4288  -17.6748
            5   C8y C    30.7354  -16.3161
            6   C8x C    30.4497  -18.7713
            7   S2x S    29.9423  -15.1379
            8   C2x C    27.4404  -14.8171
            9   C1y C    26.2506  -16.9342
            10  O1a O    27.4345  -19.1095
            11  C8x C    32.1001  -16.5026
            12  C8x C    31.8144  -18.9578
            13  C2x C    26.2565  -15.5053
            14  O1a O    25.0493  -17.6341
            15  C8x C    32.6367  -17.8149
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    6  12 2
            12    8  13 2
            13    9  14 1 #Down
            14   11  15 2
            15    5   7 1
            16    9  13 1
            17   12  15 1
///
ENTRY       C06722                      Compound
NAME        1,2-Dihydroxydibenzothiophene
FORMULA     C12H8O2S
MASS        216.0245
REACTION    R05310
ENZYME      1.3.1.60
DBLINKS     PubChem: 8945
            ChEBI: 17212
            3DMET: B01033
            NIKKAJI: J2.763.695K
ATOM        15
            1   C8y C    28.7666  -16.9793
            2   C8y C    30.0937  -17.4061
            3   C8y C    28.7678  -15.5779
            4   C8y C    27.5485  -17.6818
            5   C8y C    30.9261  -16.2861
            6   C8x C    30.6519  -18.6826
            7   S2x S    30.1009  -15.1527
            8   C8x C    27.5501  -14.8736
            9   C8y C    26.3317  -16.9831
            10  O1a O    27.5473  -19.0831
            11  C8x C    32.3042  -16.4389
            12  C8x C    32.0434  -18.8451
            13  C8x C    26.3319  -15.5761
            14  O1a O    25.1192  -17.6849
            15  C8x C    32.8691  -17.7204
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    8  13 2
            13    9  14 1
            14   11  15 2
            15    5   7 1
            16    9  13 1
            17   12  15 1
///
ENTRY       C06723                      Compound
NAME        6-Carboxyhex-2-enoyl-CoA;
            2,3-Didehydro-pimeloyl-CoA
FORMULA     C28H44N7O19P3S
MASS        907.1626
REACTION    R05311 R05601
PATHWAY     ko00632  Benzoate degradation via CoA ligation
ENZYME      1.3.1.62        4.2.1.-
DBLINKS     PubChem: 8946
            ChEBI: 15503
            NIKKAJI: J2.763.701I
ATOM        58
            1   N4y N    -0.2034    1.8724
            2   C1y C    -0.7759    1.7207
            3   C8y C     0.2621    1.5035
            4   C8x C     0.0103    2.4241
            5   O2x O    -1.2552    2.0690
            6   C1y C    -0.9517    1.1655
            7   C8y C     0.7621    1.8241
            8   N5x N     0.2931    0.9103
            9   N5x N     0.6034    2.3966
            10  C1y C    -1.7379    1.7276
            11  C1y C    -1.5517    1.1655
            12  O1a O    -0.6000    0.6931
            13  C8y C     1.2931    1.5621
            14  C8x C     0.8276    0.6414
            15  C1b C    -2.2897    1.9000
            16  O2b O    -1.8483    0.7448
            17  N5x N     1.3241    0.9690
            18  N1a N     1.8035    1.8586
            19  O2b O    -3.0862    1.5207
            20  P1b P    -2.4724    0.7483
            21  P1b P    -4.0724    1.1000
            22  O1c O    -3.0517    0.7345
            23  O1c O    -2.4793    0.1586
            24  O1c O    -2.5207    1.3897
            25  O2c O    -4.0759   -0.0931
            26  O1c O    -4.0828    1.6759
            27  O1c O    -4.6655    1.1069
            28  P1b P    -4.0759   -1.3069
            29  O2b O    -3.4345   -1.3069
            30  O1c O    -4.0793   -1.9483
            31  O1c O    -4.6586   -1.3069
            32  C1b C    -2.8828   -0.9862
            33  C1d C    -2.3310   -1.3035
            34  C1c C    -1.7759   -0.9828
            35  C1a C    -2.3310   -1.9448
            36  C1a C    -2.3345   -0.6655
            37  C5a C    -1.2621   -1.2793
            38  O1a O    -1.7793   -0.3414
            39  N1b N    -0.7103   -0.9552
            40  O5a O    -1.2655   -1.9172
            41  C1b C    -0.1586   -1.2759
            42  C1b C     0.3931   -0.9517
            43  C5a C     0.9448   -1.2724
            44  N1b N     1.5000   -0.9483
            45  O5a O     0.9414   -1.9138
            46  C1b C     2.0552   -1.2690
            47  C1b C     2.6069   -0.9448
            48  S2a S     3.1586   -1.2655
            49  C5a C     3.7103   -0.9414
            50  C2b C     4.2621   -1.2621
            51  O5a O     3.7069   -0.3034
            52  C2b C     4.8172   -0.9379
            53  C1b C     5.3759   -1.2621
            54  C1b C     5.9345   -0.9379
            55  C1b C     6.4931   -1.2621
            56  C6a C     7.0517   -0.9379
            57  O6a O     7.6103   -1.2621
            58  O6a O     7.0517   -0.2931
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   56  58 2
            58    7   9 1
            59   10  11 1
            60   14  17 1
///
ENTRY       C06725                      Compound
NAME        5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline
FORMULA     C10H9NO3
MASS        191.0582
REACTION    R05312
ENZYME      1.3.1.65
DBLINKS     PubChem: 8947
            ChEBI: 16937
            3DMET: B01034
            NIKKAJI: J2.763.703E
ATOM        14
            1   C8y C    -0.1034   -0.2345
            2   C8y C    -0.1034    0.5931
            3   C8y C    -0.8172   -0.6517
            4   C8x C     0.6138   -0.6448
            5   N4x N     0.6138    1.0069
            6   C8x C    -0.8241    1.0035
            7   C8y C    -1.5379   -0.2448
            8   O1a O    -0.8103   -1.4828
            9   C8y C     1.3310   -0.2345
            10  C8y C     1.3310    0.5931
            11  C8x C    -1.5379    0.5862
            12  O1a O    -2.2552   -0.6586
            13  C1a C     2.0517   -0.6448
            14  O5x O     2.0483    1.0103
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 2
            14    7  11 1
            15    9  10 1
///
ENTRY       C06726                      Compound
NAME        5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline
FORMULA     C10H11NO3
MASS        193.0739
REACTION    R05312
ENZYME      1.3.1.65
DBLINKS     PubChem: 8948
            ChEBI: 17143
            NIKKAJI: J2.763.704C
ATOM        14
            1   C8y C    -0.1069   -0.2345
            2   C8y C    -0.1034    0.5931
            3   C1y C    -0.8172   -0.6483
            4   C8x C     0.6103   -0.6517
            5   N4x N     0.6172    1.0069
            6   C2x C    -0.8172    1.0103
            7   C1y C    -1.5379   -0.2345
            8   O1a O    -0.8172   -1.4759
            9   C8y C     1.3310   -0.2414
            10  C8y C     1.3345    0.5862
            11  C2x C    -1.5379    0.5931
            12  O1a O    -2.2586   -0.6483
            13  C1a C     2.0483   -0.6586
            14  O5x O     2.0552    1.0000
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 2
            14    7  11 1
            15    9  10 1
///
ENTRY       C06727                      Compound
NAME        cis-1,2-Dihydro-3-ethylcatechol;
            cis-2,3-Dihydroxy-2,3-dihydroethylbenzene;
            cis-3-Ethyl-cyclohexa-3,5-diene-1,2-diol
FORMULA     C8H12O2
MASS        140.0837
REACTION    R05313 R05440
PATHWAY     ko00642  Ethylbenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.66        1.14.12.-
DBLINKS     CAS: 66008-19-3
            PubChem: 8949
            ChEBI: 16843
            NIKKAJI: J1.327.215H
ATOM        10
            1   C2y C    28.2639  -16.5790
            2   C1y C    29.4705  -17.2844
            3   C2x C    27.0515  -17.2727
            4   C1b C    28.2698  -15.1800
            5   C1y C    29.4705  -18.6834
            6   O1a O    30.6888  -16.5907
            7   C2x C    27.0399  -18.6775
            8   C1a C    27.0690  -14.4573
            9   C2x C    28.2522  -19.3770
            10  O1a O    30.6772  -19.3886
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7   9 2
///
ENTRY       C06728                      Compound
NAME        3-Ethylcatechol;
            2,3-Dihydroxyethylbenzene;
            3-Ethyl-benzene-1,2-diol
FORMULA     C8H10O2
MASS        138.0681
REACTION    R05313 R05416
PATHWAY     ko00642  Ethylbenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.66        1.13.11.-
DBLINKS     CAS: 933-99-3
            PubChem: 8950
            ChEBI: 16572
            3DMET: B01035
            NIKKAJI: J801.879K
ATOM        10
            1   C8y C    28.2628  -16.5964
            2   C8y C    29.4753  -17.2843
            3   C8x C    27.0560  -17.3076
            4   C1b C    28.2452  -15.1972
            5   C8y C    29.4927  -18.6834
            6   O1a O    30.6821  -16.5730
            7   C8x C    27.0618  -18.7067
            8   C1a C    27.0327  -14.4919
            9   C8x C    28.2861  -19.3945
            10  O1a O    30.7111  -19.3713
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7   9 2
///
ENTRY       C06729                      Compound
NAME        cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate;
            4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid
FORMULA     C8H10O4
MASS        170.0579
REACTION    R05290 R05291 R05292 R05293
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.67        1.14.12.-
DBLINKS     PubChem: 8951
            ChEBI: 17095
            NIKKAJI: J2.368.064E
ATOM        12
            1   C1z C    -0.3552    0.0069
            2   C1y C     0.3621    0.4103
            3   C2x C    -0.3655   -0.8241
            4   C6a C    -1.0690    0.4241
            5   O1a O    -0.3586    0.8310
            6   C2x C     1.0759   -0.0103
            7   O1a O     0.3690    1.2345
            8   C2x C     0.3448   -1.2483
            9   O6a O    -1.7931    0.0207
            10  O6a O    -1.0621    1.2552
            11  C2y C     1.0690   -0.8379
            12  C1a C     1.7828   -1.2655
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    6  11 2
            11   11  12 1
            12    8  11 1
///
ENTRY       C06730                      Compound
NAME        4-Methylcatechol;
            3,4-Dihydroxytoluene;
            1,2-Dihydroxy-4-methylbenzene;
            4-Methyl-1,2-benzenediol
FORMULA     C7H8O2
MASS        124.0524
REACTION    R03568 R05292 R05293 R05294 R05295 R05299 R06939
PATHWAY     ko00622  Toluene and xylene degradation
            ko00624  1- and 2-Methylnaphthalene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.67        1.13.11.1       1.13.11.2       1.14.12.-
            1.14.13.1       1.14.13.7
DBLINKS     CAS: 452-86-8
            PubChem: 8952
            ChEBI: 17254
            KNApSAcK: C00002660
            PDB-CCD: MCT
            3DMET: B01036
            NIKKAJI: J5.755J
ATOM        9
            1   C8y C    30.0566  -16.2438
            2   C8y C    30.0043  -17.6431
            3   C8x C    28.8331  -15.5590
            4   O1a O    31.2568  -15.5238
            5   C8x C    28.8682  -18.3572
            6   O1a O    31.2978  -18.3280
            7   C8y C    27.6330  -16.2790
            8   C8x C    27.6506  -17.6781
            9   C1a C    26.4094  -15.5941
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     5   8 2
            8     7   9 1
            9     7   8 1
///
ENTRY       C06731                      Compound
NAME        1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate
FORMULA     C8H10O4
MASS        170.0579
REACTION    R05314 R05428
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.68        1.14.12.-
DBLINKS     PubChem: 8953
            ChEBI: 16100
            NIKKAJI: J2.368.061K
ATOM        12
            1   C1z C    -0.0483    0.0897
            2   C2y C    -0.7655   -0.3241
            3   C1y C     0.6655   -0.3241
            4   C6a C    -0.0483    0.9138
            5   O1a O     0.5310    0.6759
            6   C2x C    -0.7655   -1.1483
            7   C1a C    -1.4793    0.0897
            8   C2x C     0.6655   -1.1483
            9   O1a O     1.3793    0.0897
            10  O6a O    -0.7621    1.3276
            11  O6a O     0.6690    1.3241
            12  C2x C    -0.0483   -1.5621
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    8  12 2
///
ENTRY       C06732                      Compound
NAME        alpha,beta-Didehydrotryptophan
FORMULA     C11H10N2O2
MASS        202.0742
REACTION    R05317
ENZYME      1.3.3.10
DBLINKS     CAS: 57361-88-3
            PubChem: 8954
            ChEBI: 15802
            3DMET: B01037
            NIKKAJI: J11.739K J2.763.851A
ATOM        15
            1   C8y C    22.3469  -16.8393
            2   C8y C    23.6696  -17.1178
            3   C8y C    21.6508  -18.0227
            4   C8x C    21.6508  -15.5862
            5   C2b C    24.7138  -16.2824
            6   C8x C    23.7392  -18.5100
            7   N4x N    22.4862  -19.0670
            8   C8x C    20.1193  -18.0227
            9   C8x C    20.1889  -15.5862
            10  C2c C    25.9669  -16.9089
            11  C8x C    19.4231  -16.8393
            12  N1a N    25.9669  -18.3708
            13  C6a C    27.1503  -16.2824
            14  O6a O    28.3337  -16.9785
            15  O6a O    27.1503  -14.8901
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   13  14 1
            14   13  15 2
            15    6   7 1
            16    9  11 1
///
ENTRY       C06733                      Compound
NAME        8'-apo-beta-Carotenol
FORMULA     C30H42O
MASS        418.3236
REMARK
REACTION    R08889
ENZYME      1.13.12.12
DBLINKS     PubChem: 8955
            ChEBI: 18092
            NIKKAJI: J366.142C
ATOM        31
            1   C2y C    -0.6621  -10.7039
            2   C2y C    -0.6621  -11.5371
            3   C1z C    -1.3799  -10.2970
            4   C2b C     0.0482  -10.2970
            5   C1x C    -1.3799  -11.9516
            6   C1a C     0.0482  -11.9516
            7   C1x C    -2.0947  -10.7039
            8   C1a C    -0.9799   -9.5716
            9   C1a C    -1.5996   -9.4887
            10  C2b C     0.7625  -10.7039
            11  C1x C    -2.0947  -11.5336
            12  C2c C     1.4762  -10.2970
            13  C2b C     2.1898  -10.7039
            14  C1a C     1.4762   -9.4714
            15  C2b C     2.9083  -10.2970
            16  C2b C     3.6220  -10.7039
            17  C2c C     4.3398  -10.2970
            18  C2b C     5.0534  -10.7039
            19  C1a C     4.3398   -9.4714
            20  C2b C     5.7637  -10.2970
            21  C2b C     6.4815  -10.7039
            22  C2b C     7.1951  -10.2970
            23  C2c C     7.9171  -10.7039
            24  C2b C     8.6307  -10.2970
            25  C1a C     7.9171  -11.5336
            26  C2b C     9.3410  -10.7039
            27  C2b C    10.0587  -10.2970
            28  C2c C    10.7766  -10.7039
            29  C1b C    11.4867  -10.2970
            30  C1a C    10.7766  -11.5336
            31  O1a O    12.2004  -10.7039
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31    7  11 1
///
ENTRY       C06734                      Compound
NAME        14'-apo-beta-Carotenal
FORMULA     C22H30O
MASS        310.2297
REMARK
REACTION    R08889
ENZYME      1.13.12.12
DBLINKS     PubChem: 8956
            ChEBI: 17457
            NIKKAJI: J575.850E
ATOM        23
            1   C2y C     0.8546   -4.2497
            2   C2y C     0.8546   -5.0829
            3   C1z C     0.1368   -3.8428
            4   C2b C     1.5649   -3.8428
            5   C1x C     0.1368   -5.4974
            6   C1a C     1.5649   -5.4974
            7   C1x C    -0.5780   -4.2497
            8   C1a C     0.5368   -3.1174
            9   C1a C    -0.0829   -3.0345
            10  C2b C     2.2792   -4.2497
            11  C1x C    -0.5780   -5.0794
            12  C2c C     2.9929   -3.8428
            13  C2b C     3.7065   -4.2497
            14  C1a C     2.9929   -3.0172
            15  C2b C     4.4250   -3.8428
            16  C2b C     5.1387   -4.2497
            17  C2c C     5.8565   -3.8428
            18  C2b C     6.5701   -4.2497
            19  C1a C     5.8565   -3.0172
            20  C2b C     7.2804   -3.8428
            21  C2b C     7.9982   -4.2497
            22  C4a C     8.7118   -3.8428
            23  O4a O     9.4240   -4.2592
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21   21  22 1
            22    7  11 1
            23   22  23 2
///
ENTRY       C06735                      Compound
NAME        Aminoacetaldehyde
FORMULA     C2H5NO
MASS        59.0371
REACTION    R05320 R06830
PATHWAY     ko00430  Taurine and hypotaurine metabolism
ENZYME      1.14.11.17
DBLINKS     PubChem: 8957
            ChEBI: 17628
            PDB-CCD: GLZ
            3DMET: B01038
            NIKKAJI: J24.178D
ATOM        4
            1   C1b C    19.2956  -13.3554
            2   C4a C    20.5073  -14.0578
            3   N1a N    18.0840  -14.0578
            4   O4a O    20.5073  -15.4567
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 2
///
ENTRY       C06736                      Compound
NAME        (E)-11-Tetradecenoyl-CoA;
            (11E)-Tetradecenoyl-CoA
FORMULA     C35H60N7O17P3S
MASS        975.2979
REMARK
REACTION    R05321 R07216
ENZYME      1.14.99.31
DBLINKS     PubChem: 8958
            ChEBI: 15460
            LIPIDMAPS: LMFA07050025
            3DMET: B05226
            NIKKAJI: J2.763.875I
ATOM        63
            1   N4y N    -0.7897    1.5414
            2   C1y C    -1.2379    1.4241
            3   C8y C    -0.4241    1.2552
            4   C8x C    -0.6207    1.9793
            5   C1y C    -1.3759    0.9897
            6   O2x O    -1.6138    1.7000
            7   C8y C    -0.0310    1.5069
            8   N5x N    -0.3966    0.7897
            9   N5x N    -0.1552    1.9552
            10  C1y C    -1.8483    0.9897
            11  O1a O    -1.1000    0.6172
            12  C1y C    -1.9931    1.4310
            13  C8y C     0.3862    1.3000
            14  C8x C     0.0207    0.5759
            15  O2b O    -2.0793    0.6586
            16  C1b C    -2.4276    1.5655
            17  N5x N     0.4103    0.8345
            18  N1a N     0.7897    1.5310
            19  P1b P    -2.5690    0.6621
            20  O2b O    -3.0517    1.2690
            21  O1c O    -3.0241    0.6517
            22  O1c O    -2.5724    0.1966
            23  O1c O    -2.6069    1.1655
            24  P1b P    -3.8276    0.9345
            25  O2c O    -3.8276    0.0000
            26  O1c O    -3.8345    1.3897
            27  O1c O    -4.2897    0.9414
            28  P1b P    -3.8276   -0.9552
            29  O2b O    -3.3241   -0.9552
            30  O1c O    -3.8310   -1.4552
            31  O1c O    -4.2862   -0.9552
            32  C1b C    -2.8931   -0.7000
            33  C1d C    -2.4586   -0.9517
            34  C1c C    -2.0241   -0.6966
            35  C1a C    -2.4586   -1.4552
            36  C1a C    -2.4621   -0.4483
            37  C5a C    -1.6172   -0.9310
            38  O1a O    -2.0276   -0.1966
            39  N1b N    -1.1862   -0.6759
            40  O5a O    -1.6207   -1.4345
            41  C1b C    -0.7517   -0.9276
            42  C1b C    -0.3207   -0.6759
            43  C5a C     0.1138   -0.9241
            44  N1b N     0.5483   -0.6724
            45  O5a O     0.1103   -1.4276
            46  C1b C     0.9862   -0.9241
            47  C1b C     1.4172   -0.6690
            48  S2a S     1.8517   -0.9207
            49  C5a C     2.2862   -0.6655
            50  C1b C     2.7241   -0.9138
            51  O5a O     2.2828   -0.1655
            52  C1b C     3.1586   -0.6586
            53  C1b C     3.6000   -0.9069
            54  C1b C     4.0345   -0.6517
            55  C1b C     4.4759   -0.9000
            56  C1b C     4.9138   -0.6448
            57  C1b C     5.3517   -0.8931
            58  C1b C     5.7897   -0.6345
            59  C1b C     6.2310   -0.8828
            60  C2b C     6.6655   -0.6276
            61  C2b C     7.1069   -0.8759
            62  C1b C     7.5448   -0.6172
            63  C1a C     7.9862   -0.8690
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 2
            61   61  62 1
            62   62  63 1
            63    7   9 1
            64   10  12 1
            65   14  17 1
///
ENTRY       C06737                      Compound
NAME        (Z)-11-Tetradecenoyl-CoA;
            (11Z)-Tetradecenoyl-CoA
FORMULA     C35H60N7O17P3S
MASS        975.2979
REMARK
REACTION    R05322 R07217
ENZYME      1.14.99.32
DBLINKS     PubChem: 8959
            ChEBI: 15461
            LIPIDMAPS: LMFA07050026
            3DMET: B05227
            NIKKAJI: J2.763.876G
ATOM        63
            1   N4y N    -0.7862    1.5310
            2   C1y C    -1.2345    1.4103
            3   C8y C    -0.4241    1.2448
            4   C8x C    -0.6207    1.9621
            5   C1y C    -1.3724    0.9793
            6   O2x O    -1.6069    1.6862
            7   C8y C    -0.0310    1.4966
            8   N5x N    -0.3966    0.7828
            9   N5x N    -0.1552    1.9414
            10  C1y C    -1.8414    0.9793
            11  O1a O    -1.0966    0.6103
            12  C1y C    -1.9828    1.4172
            13  C8y C     0.3793    1.2897
            14  C8x C     0.0172    0.5690
            15  O2b O    -2.0724    0.6517
            16  C1b C    -2.4172    1.5552
            17  N5x N     0.4069    0.8276
            18  N1a N     0.7793    1.5207
            19  P1b P    -2.5586    0.6552
            20  O2b O    -3.0379    1.2586
            21  O1c O    -3.0103    0.6448
            22  O1c O    -2.5621    0.1931
            23  O1c O    -2.5966    1.1552
            24  P1b P    -3.8103    0.9276
            25  O2c O    -3.8103   -0.0034
            26  O1c O    -3.8172    1.3793
            27  O1c O    -4.2724    0.9345
            28  P1b P    -3.8103   -0.9517
            29  O2b O    -3.3103   -0.9517
            30  O1c O    -3.8138   -1.4517
            31  O1c O    -4.2655   -0.9517
            32  C1b C    -2.8793   -0.7000
            33  C1d C    -2.4483   -0.9483
            34  C1c C    -2.0172   -0.6966
            35  C1a C    -2.4483   -1.4483
            36  C1a C    -2.4517   -0.4483
            37  C5a C    -1.6138   -0.9276
            38  O1a O    -2.0172   -0.1966
            39  N1b N    -1.1828   -0.6759
            40  O5a O    -1.6172   -1.4276
            41  C1b C    -0.7517   -0.9276
            42  C1b C    -0.3207   -0.6759
            43  C5a C     0.1103   -0.9241
            44  N1b N     0.5448   -0.6724
            45  O5a O     0.1069   -1.4241
            46  C1b C     0.9759   -0.9207
            47  C1b C     1.4069   -0.6690
            48  S2a S     1.8379   -0.9207
            49  C5a C     2.2690   -0.6655
            50  C1b C     2.7069   -0.9138
            51  O5a O     2.2655   -0.1655
            52  C1b C     3.1379   -0.6586
            53  C1b C     3.5759   -0.9069
            54  C1b C     4.0103   -0.6517
            55  C1b C     4.4483   -0.9000
            56  C1b C     4.8828   -0.6448
            57  C1b C     5.3207   -0.8897
            58  C1b C     5.7552   -0.6345
            59  C1b C     6.1931   -0.8828
            60  C2b C     6.6276   -0.6276
            61  C2b C     7.1310   -0.6276
            62  C1b C     7.5690   -0.8793
            63  C1a C     8.0035   -0.6276
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 2
            61   61  62 1
            62   62  63 1
            63    7   9 1
            64   10  12 1
            65   14  17 1
///
ENTRY       C06738                      Compound
NAME        cis-p-Coumarate
FORMULA     C9H8O3
MASS        164.0473
REACTION    R05324
ENZYME      2.4.1.209
DBLINKS     PubChem: 8960
            ChEBI: 17450
            3DMET: B01039
            NIKKAJI: J205.880D
ATOM        12
            1   C8y C     0.0000   -0.5517
            2   C8x C    -0.7138   -0.9621
            3   C8x C     0.0000    0.2759
            4   C2b C     0.7138   -0.9621
            5   C8x C    -1.4276   -0.5517
            6   C8x C    -0.7138    0.6862
            7   C2b C     1.4276   -0.5483
            8   C8y C    -1.4276    0.2759
            9   C6a C     1.4276    0.2759
            10  O1a O    -2.1414    0.6862
            11  O6a O     0.7138    0.6862
            12  O6a O     2.1414    0.6897
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12    6   8 1
///
ENTRY       C06739                      Compound
NAME        4'-O-beta-D-Glucosyl-cis-p-coumarate
FORMULA     C15H18O8
MASS        326.1002
REACTION    R05324
ENZYME      2.4.1.209
DBLINKS     PubChem: 8961
            ChEBI: 16099 47892
            NIKKAJI: J640.320D
ATOM        23
            1   C8y C    22.1200  -16.8969
            2   C8x C    20.9078  -17.5938
            3   C8x C    22.1200  -15.4915
            4   C2b C    23.3322  -17.5938
            5   C8x C    19.6957  -16.8969
            6   C8x C    20.9078  -14.7947
            7   C2b C    24.5443  -16.8911
            8   C8y C    19.6957  -15.4915
            9   C6a C    24.5443  -15.4915
            10  O2a O    18.4835  -14.7947
            11  O6a O    23.3322  -14.7947
            12  O6a O    25.7565  -14.7888
            13  C1y C    17.2711  -15.4947
            14  O2x O    16.0625  -14.7968
            15  C1y C    14.8500  -15.4967
            16  C1y C    14.8499  -16.8967
            17  C1y C    16.0585  -17.5946
            18  C1y C    17.2710  -16.8947
            19  O1a O    18.4834  -17.5947
            20  O1a O    16.0585  -18.9946
            21  O1a O    13.6375  -17.5967
            22  C1b C    13.6376  -14.7967
            23  O1a O    12.4251  -15.4967
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12    6   8 1
            13   13  10 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   18  19 1 #Down
            21   17  20 1 #Up
            22   16  21 1 #Down
            23   15  22 1 #Up
            24   22  23 1
///
ENTRY       C06740                      Compound
NAME        Glucosyl-limonin;
            Limonin 17-beta-D-glucoside
FORMULA     C32H42O14
MASS        650.2575
REACTION    R05325 R08859
ENZYME      2.4.1.210
DBLINKS     PubChem: 8962
            ChEBI: 16063
            NIKKAJI: J2.764.053B
ATOM        46
            1   C1z C    22.2768  -18.0621
            2   C1z C    21.0635  -18.7735
            3   C1y C    23.5029  -18.7672
            4   C1z C    22.2768  -16.6582
            5   O2x O    22.2704  -19.4404
            6   C1y C    19.8502  -18.0811
            7   C5x C    21.0635  -20.1710
            8   C1a C    20.4963  -17.3951
            9   C1c C    23.4903  -15.9468
            10  C1x C    21.0444  -15.9722
            11  C1a C    22.2704  -15.2734
            12  C1z C    18.6559  -18.7735
            13  C1x C    19.8312  -16.6836
            14  C1x C    19.8502  -20.8761
            15  O5x O    22.2577  -20.8571
            16  O2a O    24.7162  -16.6517
            17  C8y C    23.4838  -14.5620
            18  C1y C    18.6559  -20.1710
            19  C1y C    17.3284  -18.3543
            20  C1x C    19.5383  -17.2527
            21  C8x C    22.3594  -13.7550
            22  C8x C    24.6018  -13.7422
            23  C1z C    17.3219  -20.6030
            24  O2x O    16.5153  -19.4658
            25  C1x C    17.0172  -16.9885
            26  O7x O    19.0867  -16.2380
            27  C8x C    22.7915  -12.4400
            28  O2x O    24.1573  -12.4338
            29  C1a C    16.0641  -21.4287
            30  C1a C    17.3274  -22.3183
            31  C7x C    17.7463  -16.1186
            32  O6a O    17.0137  -14.9123
            33  C6a C    24.9072  -18.7672
            34  O6a O    25.6094  -19.9834
            35  O6a O    25.9002  -17.7742
            36  C1y C    26.7462  -16.6517
            37  O2x O    27.4483  -17.8676
            38  C1y C    28.8483  -17.8676
            39  C1y C    29.5482  -16.6552
            40  C1y C    28.8462  -15.4392
            41  C1y C    27.4462  -15.4393
            42  C1b C    29.5386  -19.0632
            43  O1a O    29.5314  -14.2527
            44  O1a O    30.9386  -19.0632
            45  O1a O    30.9482  -16.6552
            46  O1a O    26.7462  -14.2268
BOND        52
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     4   9 1
            9     4  10 1
            10    4  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    9  17 1 #Down
            16   12  18 1
            17   12  19 1
            18   12  20 1 #Up
            19   17  21 1
            20   17  22 2
            21   18  23 1
            22   19  24 1
            23   19  25 1 #Up
            24   20  26 1
            25   21  27 2
            26   22  28 1
            27   23  29 1
            28   23  30 1
            29   25  31 1
            30   31  32 2
            31    3   5 1 #Up
            32    9  16 1
            33   10  13 1
            34   14  18 1
            35   23  24 1
            36   26  31 1
            37   27  28 1
            38    3  33 1
            39   33  34 2
            40   33  35 1
            41   36  16 1 #Up
            42   36  37 1
            43   37  38 1
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   36  41 1
            48   38  42 1 #Up
            49   40  43 1 #Up
            50   42  44 1
            51   39  45 1 #Down
            52   41  46 1 #Down
///
ENTRY       C06741                      Compound
NAME        Feruloyl-polysaccharide
REACTION    R07292
ENZYME      3.1.1.73
DBLINKS     PubChem: 8963
///
ENTRY       C06742                      Compound
NAME        2'-Hydroxybiphenyl-2-sulfinate;
            2-(2-Hydroxyphenyl)benzenesulfinate
FORMULA     C12H10O3S
MASS        234.0351
REACTION    R07311
ENZYME      3.13.1.3
DBLINKS     CAS: 77136-31-3
            PubChem: 8964
            ChEBI: 44576
            PDB-CCD: OBP
            NIKKAJI: J988.248K
ATOM        16
            1   C8y C    29.4927  -16.6319
            2   C8y C    28.2873  -17.3307
            3   C8y C    30.7097  -17.3250
            4   C8x C    29.4868  -15.2345
            5   C8y C    27.0762  -16.6436
            6   C8x C    28.2931  -18.7342
            7   C8x C    31.9208  -16.6262
            8   S4a S    30.7097  -18.7282
            9   C8x C    30.6981  -14.5241
            10  C8x C    25.8649  -17.3423
            11  O1a O    27.0762  -15.2403
            12  C8x C    27.0879  -19.4387
            13  C8x C    31.9151  -15.2286
            14  O1d O    31.9267  -19.4270
            15  O1d O    29.4984  -19.4329
            16  C8x C    25.8008  -18.7399
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 1
            14    8  15 2
            15   10  16 2
            16    9  13 1
            17   12  16 1
///
ENTRY       C06743                      Compound
NAME        Poly(ADPribose)
FORMULA     (C15H21N5O13P2)n
DBLINKS     PubChem: 8965
ATOM        37
            1   C1y C    26.7292  -15.6483
            2   N4y N    28.4305  -15.2414
            3   C1y C    26.3039  -16.8750
            4   O2x O    25.6135  -14.8222
            5   C8y C    29.4661  -15.9626
            6   C8x C    28.8990  -13.8853
            7   C1y C    24.9599  -16.8750
            8   O1a O    27.0867  -17.9722
            9   C1y C    24.5409  -15.5927
            10  C8y C    30.6620  -15.0750
            11  N5x N    29.5894  -17.3433
            12  N5x N    30.2984  -13.8914
            13  O1a O    24.5285  -18.1510
            14  Z   *    27.7587  -20.2222
            15  C1b C    23.2586  -15.1735
            16  C8y C    31.8826  -15.6174
            17  C8x C    30.8839  -17.9167
            18  O2b O    22.2477  -16.0796
            19  N5x N    32.0428  -17.0598
            20  N1a N    32.9613  -14.8159
            21  P1b P    20.8915  -16.0796
            22  O2c O    19.5415  -16.0796
            23  O1c O    20.8853  -17.4359
            24  O1c O    20.8853  -14.7235
            25  P1b P    18.1854  -16.0736
            26  O2b O    16.8353  -16.0736
            27  O1c O    18.1791  -17.4236
            28  O1c O    18.1791  -14.7174
            29  C1b C    16.0093  -14.9826
            30  C1y C    14.7334  -15.3955
            31  C1y C    14.2895  -16.6839
            32  O2x O    13.6422  -14.6004
            33  C1y C    12.9211  -16.6839
            34  O1a O    15.0970  -17.7811
            35  C1x C    12.5142  -15.4202
            36  O1a O    12.1257  -17.7811
            37  Z   *    11.0161  -15.0564
BOND        40
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 2
            17   15  18 1
            18   16  19 2
            19   16  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   30  29 1 #Down
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   33  36 1 #Up
            36   35  37 1
            37    7   9 1
            38   10  12 1
            39   17  19 1
            40   33  35 1
BRACKET     1    11.8300  -15.8900   11.8300  -14.4900
            1    28.0700  -19.0400   26.6700  -19.0400
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  15  16  17
            1   18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33
            1   34  35  36
  REPEAT    1
///
ENTRY       C06744                      Compound
NAME        3-Deoxyoctulosonyl-lipopolysaccharide
REACTION    R06054
ENZYME      3.2.1.144
DBLINKS     PubChem: 8966
            ChEBI: 20011
///
ENTRY       C06746                      Compound
NAME        N-Acetylphenylethylamine;
            N-(2-Phenylethyl)-acetamide
FORMULA     C10H13NO
MASS        163.0997
REACTION    R07301
ENZYME      3.5.1.85
DBLINKS     CAS: 877-95-2
            PubChem: 8967
            ChEBI: 18177
            NIKKAJI: J101.475G
ATOM        12
            1   C8y C    -0.7759    0.1690
            2   C1b C    -0.0621    0.5828
            3   C8x C    -1.4931    0.5793
            4   C8x C    -0.7724   -0.6552
            5   C1b C     0.6552    0.1724
            6   C8x C    -2.2034    0.1621
            7   C8x C    -1.4828   -1.0690
            8   N1b N     1.3690    0.5897
            9   C8x C    -2.2000   -0.6621
            10  C5a C     2.0828    0.1793
            11  C1a C     2.7966    0.5931
            12  O5a O     2.0862   -0.6448
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10   10  11 1
            11   10  12 2
            12    7   9 2
///
ENTRY       C06747                      Compound
NAME        Phenylmethanesulfonyl fluoride;
            Benzenemethanesulfonyl fluoride;
            PMSF
FORMULA     C7H7FO2S
MASS        174.0151
ENZYME      3.5.1.85 (I)
DBLINKS     CAS: 329-98-6
            PubChem: 8968
            ChEBI: 8102
            NIKKAJI: J150.773G
ATOM        11
            1   C8y C     0.2483   -0.2414
            2   C1b C    -0.4655   -0.6552
            3   C8x C     0.2483    0.5828
            4   C8x C     0.9655   -0.6552
            5   S4a S    -1.1793   -0.2414
            6   C8x C     0.9655    0.9966
            7   C8x C     1.6759   -0.2414
            8   O3c O    -1.7690   -0.8241
            9   O3c O    -0.5966    0.3448
            10  X   F    -1.7690    0.3448
            11  C8x C     1.6759    0.5828
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7  11 1
///
ENTRY       C06748                      Compound
NAME        Isopropylamine;
            2-Aminopropane;
            Monoisopropylamine;
            2-Propanamine
FORMULA     C3H9N
MASS        59.0735
REACTION    R05560
ENZYME      3.5.99.4
DBLINKS     CAS: 75-31-0
            PubChem: 8969
            ChEBI: 15739
            3DMET: B01040
            NIKKAJI: J1.451F
ATOM        4
            1   C1c C     0.0000    0.0000
            2   C1a C    -0.7138    0.4138
            3   C1a C     0.0000   -0.8241
            4   N1a N     0.7138    0.4138
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       C06749                      Compound
NAME        6-Hydroxycyclohex-1-enecarbonyl-CoA;
            6-Hydroxycyclohex-1-ene-1-carboxyl-CoA
FORMULA     C28H44N7O18P3S
MASS        891.1676
REACTION    R05581 R05597 R05602
PATHWAY     ko00632  Benzoate degradation via CoA ligation
            ko01100  Metabolic pathways
ENZYME      1.1.1.-         4.2.1.100       4.2.1.-
DBLINKS     PubChem: 8970
            ChEBI: 15505
            NIKKAJI: J2.764.054K
ATOM        57
            1   N4y N     0.0103    2.0069
            2   C1y C    -0.7172    1.7690
            3   C8y C     1.3276    2.0069
            4   C8x C     0.0103    2.7724
            5   C1y C    -0.9552    1.0483
            6   O2x O    -1.3345    2.2241
            7   C8y C     1.3310    2.7724
            8   N5x N     1.9897    1.6241
            9   N5x N     0.6724    3.1552
            10  C1y C    -1.7207    1.0483
            11  O1a O    -0.5034    0.4310
            12  C1y C    -1.9517    1.7690
            13  C8y C     1.9931    3.1517
            14  C8x C     2.6483    2.0000
            15  O2b O    -2.1103    0.4655
            16  C1b C    -2.6828    2.0103
            17  N5x N     2.6517    2.7690
            18  N1a N     1.9966    3.9103
            19  P1b P    -3.1207    0.4655
            20  O2b O    -3.7793    1.4379
            21  O1c O    -3.9207    0.4655
            22  O1c O    -3.1207    1.3552
            23  O1c O    -3.1207   -0.3034
            24  P1b P    -4.5448    1.4379
            25  O2c O    -4.5310   -0.0966
            26  O1c O    -4.5483    2.2034
            27  O1c O    -5.3069    1.4448
            28  P1b P    -4.5517   -1.4759
            29  O2b O    -3.7828   -1.4759
            30  O1c O    -4.5552   -2.2414
            31  O1c O    -5.3172   -1.4759
            32  C1b C    -3.1276   -1.0931
            33  C1d C    -2.4655   -1.4759
            34  C1c C    -1.8103   -1.0931
            35  C1a C    -2.4655   -2.2414
            36  C1a C    -2.4724   -0.7172
            37  C5a C    -1.1483   -1.4759
            38  O1a O    -1.8103   -0.3310
            39  N1b N    -0.4897   -1.0931
            40  O5a O    -1.1483   -2.2414
            41  C1b C     0.1690   -1.4759
            42  C1b C     0.8276   -1.0931
            43  C5a C     1.4862   -1.4759
            44  N1b N     2.1448   -1.0931
            45  O5a O     1.4862   -2.2414
            46  C1b C     2.8034   -1.4759
            47  C1b C     3.4621   -1.0931
            48  S2a S     4.1138   -1.4724
            49  C5a C     4.8379   -1.0759
            50  C2y C     5.5414   -1.4897
            51  O5a O     4.8483   -0.2586
            52  C1y C     5.5345   -2.3103
            53  C2x C     6.2552   -1.0897
            54  C1x C     6.2379   -2.7241
            55  O1a O     4.8207   -2.7103
            56  C1x C     6.9586   -1.5069
            57  C1x C     6.9517   -2.3241
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 1
            54   52  55 1
            55   53  56 1
            56   54  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   56  57 1
///
ENTRY       C06750                      Compound
NAME        (1,4)-beta-D-Glucuronan
DBLINKS     PubChem: 8971
///
ENTRY       C06751                      Compound
NAME        Prenyl-L-cysteine;
            S-Prenyl-L-cysteine
FORMULA     C8H15NO2S
MASS        189.0823
COMMENT     generic compound in reaction hierarchy
REACTION    R07360
ENZYME      1.8.3.5
DBLINKS     PubChem: 8972
            NIKKAJI: J8.832C
ATOM        12
            1   C1b C    24.4677  -16.4960
            2   S2a S    25.6848  -17.1981
            3   C1c C    23.2567  -17.1981
            4   C1b C    26.8960  -16.4960
            5   C6a C    22.0455  -16.4960
            6   N1a N    23.2567  -18.5965
            7   C2b C    28.1071  -17.1981
            8   O6a O    20.8344  -17.1981
            9   O6a O    22.0455  -15.0975
            10  C2c C    29.3183  -16.4960
            11  C1a C    30.5295  -17.1981
            12  C1a C    29.3183  -15.0975
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 2
            10   10  11 1
            11   10  12 1
///
ENTRY       C06752                      Compound
NAME        1,2-Dichloroethane;
            Ethylene dichloride;
            Glycol dichloride;
            Dutch liquid
FORMULA     C2H4Cl2
MASS        97.969
REACTION    R05284
PATHWAY     ko00631  1,2-Dichloroethane degradation
            ko01100  Metabolic pathways
ENZYME      3.8.1.5
DBLINKS     CAS: 107-06-2
            PubChem: 8973
            ChEBI: 27789
            PDB-CCD: DCE
            3DMET: B01041
            NIKKAJI: J4.049E
ATOM        4
            1   C1b C    28.2380  -17.2907
            2   C1b C    29.4420  -16.5893
            3   X   Cl   27.0225  -16.5893
            4   X   Cl   30.6575  -17.2907
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1
///
ENTRY       C06753                      Compound
NAME        2-Chloroethanol;
            Ethylene chlorohydrin;
            Glycol chlorohydrin
FORMULA     C2H5ClO
MASS        80.0029
REACTION    R05284 R05285 R09128
PATHWAY     ko00631  1,2-Dichloroethane degradation
            ko01100  Metabolic pathways
ENZYME      1.1.2.7         1.1.2.8         3.8.1.5
DBLINKS     CAS: 107-07-3
            PubChem: 8974
            ChEBI: 28200
            3DMET: B01042
            NIKKAJI: J4.050I
ATOM        4
            1   C1b C    29.4531  -16.5897
            2   C1b C    28.2269  -17.2903
            3   O1a O    30.6616  -17.2844
            4   X   Cl   27.0184  -16.5956
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1
///
ENTRY       C06754                      Compound
NAME        Chloroacetaldehyde;
            2-Chloroethanal
FORMULA     C2H3ClO
MASS        77.9872
REACTION    R05285 R05286 R08276 R08286 R08287 R09128
PATHWAY     ko00631  1,2-Dichloroethane degradation
            ko00982  Drug metabolism - cytochrome P450
            ko01100  Metabolic pathways
ENZYME      1.1.2.7         1.1.2.8         1.2.1.3         1.14.14.1
DBLINKS     CAS: 107-20-0
            PubChem: 8975
            ChEBI: 27871
            3DMET: B01043
            NIKKAJI: J4.060F
ATOM        4
            1   C4a C    26.8790  -16.2047
            2   C1b C    25.6670  -16.9040
            3   O4a O    26.8790  -14.8004
            4   X   Cl   24.4548  -16.2106
BOND        3
            1     1   2 1
            2     1   3 2
            3     2   4 1
///
ENTRY       C06755                      Compound
NAME        Chloroacetic acid;
            Chloroethanoic acid
FORMULA     C2H3ClO2
MASS        93.9822
REMARK      Same as: D07677
REACTION    R05286 R05287 R06855 R07096
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
            ko00631  1,2-Dichloroethane degradation
            ko00980  Metabolism of xenobiotics by cytochrome P450
            ko01100  Metabolic pathways
ENZYME      1.2.1.3         3.8.1.2         3.8.1.3
DBLINKS     CAS: 79-11-8
            PubChem: 8976
            ChEBI: 27869
            NIKKAJI: J2.409K
ATOM        5
            1   C6a C    29.4643  -17.2900
            2   C1b C    28.2564  -17.9960
            3   O6a O    30.6723  -17.9843
            4   O6a O    29.4643  -15.8837
            5   X   Cl   27.0427  -17.2958
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C06756                      Compound
NAME        p-Xylene;
            1,4-Dimethylbenzene;
            p-Methyltoluene
FORMULA     C8H10
MASS        106.0783
REACTION    R05288 R05490
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.13.-       1.14.15.-
DBLINKS     CAS: 106-42-3
            PubChem: 8977
            ChEBI: 27417
            PDB-CCD: PXY
            3DMET: B01044
            NIKKAJI: J3.609I
ATOM        8
            1   C8y C    26.3900  -18.4800
            2   C8x C    26.3900  -19.8800
            3   C8x C    27.6024  -20.5800
            4   C8y C    28.8149  -19.8800
            5   C8x C    28.8149  -18.4800
            6   C8x C    27.6024  -17.7800
            7   C1a C    25.1776  -17.7800
            8   C1a C    30.0460  -20.5910
BOND        8
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
///
ENTRY       C06757                      Compound
NAME        4-Methylbenzyl alcohol;
            alpha-Hydroxy-p-xylene;
            4-Tolylcarbinol
FORMULA     C8H10O
MASS        122.0732
REACTION    R05282 R05288 R05490
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.90        1.14.13.-       1.14.15.-
DBLINKS     CAS: 589-18-4
            PubChem: 8978
            ChEBI: 1895
            3DMET: B01045
            NIKKAJI: J28.550A
ATOM        9
            1   C8y C    -0.5552    0.2310
            2   C8x C    -0.5552   -0.5966
            3   C8x C     0.1586    0.6414
            4   C1b C    -1.2690    0.6448
            5   C8x C     0.1586   -1.0103
            6   C8x C     0.8724    0.2241
            7   O1a O    -1.2655    1.4724
            8   C8y C     0.8724   -0.5966
            9   C1a C     1.5862   -1.0069
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     6   8 2
///
ENTRY       C06758                      Compound
NAME        p-Tolualdehyde;
            p-Methylbenzaldehyde;
            4-Toluylaldehyde;
            p-Formyltoluene
FORMULA     C8H8O
MASS        120.0575
REACTION    R05282 R05289
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.90        1.2.1.7
DBLINKS     CAS: 104-87-0
            PubChem: 8979
            ChEBI: 28617
            3DMET: B01046
            NIKKAJI: J5.036I
ATOM        9
            1   C8y C    27.6209  -16.9693
            2   C8x C    27.6209  -18.3748
            3   C8x C    28.8225  -16.2751
            4   C4a C    26.4020  -16.2694
            5   C8x C    28.8283  -19.0747
            6   C8x C    30.0415  -16.9693
            7   O4a O    26.4020  -14.8754
            8   C8y C    30.0415  -18.3691
            9   C1a C    31.2605  -19.0688
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
            9     6   8 2
///
ENTRY       C06760                      Compound
NAME        2-Hydroxy-5-methyl-cis,cis-muconic semialdehyde;
            (2E,4Z)-2-Hydroxy-5-methyl-6-oxohexa-2,4-dienoate
FORMULA     C7H8O4
MASS        156.0423
REACTION    R05295 R05296 R05353 R05865
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.32        1.13.11.2       3.7.1.9
DBLINKS     PubChem: 8980
            3DMET: B01047
            NIKKAJI: J2.764.055I
ATOM        11
            1   C2b C    -0.1241   -0.4517
            2   C2b C    -0.1345    0.3759
            3   C2c C     0.5966   -0.8586
            4   C2c C    -0.8552    0.7793
            5   C6a C     1.3069   -0.4379
            6   O1a O     0.6034   -1.6897
            7   C4a C    -1.5690    0.3621
            8   C1a C    -0.8621    1.6069
            9   O6a O     2.0276   -0.8448
            10  O6a O     1.3000    0.3897
            11  O4a O    -2.2897    0.7690
BOND        10
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 2
///
ENTRY       C06761                      Compound
NAME        (4E)-2-Oxohexenoic acid;
            2-Oxohex-trans-4-enoate
FORMULA     C6H8O3
MASS        128.0473
REMARK
REACTION    R05296 R05297
ENZYME      3.7.1.9         4.2.1.80
DBLINKS     PubChem: 8981
            ChEBI: 28998
            LIPIDMAPS: LMFA01060174
            3DMET: B01048
            NIKKAJI: J2.361.757I
ATOM        9
            1   C5a C    -0.4793   -0.1828
            2   C6a C    -1.1931    0.2241
            3   C1b C     0.2379    0.2276
            4   O5a O    -0.4759   -1.0138
            5   O6a O    -1.9103   -0.1897
            6   O6a O    -1.1966    1.0552
            7   C2b C     0.9552   -0.1793
            8   C2b C     1.6724    0.2345
            9   C1a C     2.3897   -0.1759
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 2
            8     8   9 1
///
ENTRY       C06762                      Compound
NAME        4-Hydroxy-2-oxohexanoic acid;
            4-Hydroxy-2-oxohexanoate
FORMULA     C6H10O4
MASS        146.0579
REMARK
REACTION    R05297 R05298 R05864
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      4.1.3.-         4.2.1.80
DBLINKS     PubChem: 8982
            ChEBI: 27530 53800
            LIPIDMAPS: LMFA01050343
            3DMET: B05228
            NIKKAJI: J1.592.318K
ATOM        10
            1   C1b C     0.1414    0.3310
            2   C5a C    -0.5724   -0.0828
            3   C1c C     0.8586   -0.0828
            4   C6a C    -1.2862    0.3310
            5   O5a O    -0.5724   -0.9069
            6   C1b C     1.5724    0.3310
            7   O1a O     0.8586   -0.9069
            8   O6a O    -2.0000   -0.0828
            9   O6a O    -1.2862    1.1552
            10  C1a C     2.2862   -0.0828
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     6  10 1
///
ENTRY       C06763                      Compound
NAME        Nojirimycin;
            5-Amino-5-deoxy-D-glucopyranose
FORMULA     C6H13NO5
MASS        179.0794
REMARK
DBLINKS     CAS: 15218-38-9
            PubChem: 8983
            ChEBI: 28945
            KNApSAcK: C00018724
            3DMET: B05229
            NIKKAJI: J15.857G
ATOM        12
            1   C1y C    25.0899  -14.6132
            2   C1y C    25.0899  -16.0004
            3   N1x N    26.3023  -13.9138
            4   C1b C    23.8893  -13.9138
            5   C1y C    26.3023  -16.6882
            6   O1a O    23.8893  -16.6822
            7   C1y C    27.4970  -14.6132
            8   O1a O    22.6361  -14.8230
            9   C1y C    27.4970  -16.0004
            10  O1a O    26.2906  -18.0754
            11  O1a O    28.4704  -13.6281
            12  O1a O    28.6918  -16.6882
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Either
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C06764                      Compound
NAME        Tetranactin
FORMULA     C44H72O12
MASS        792.5024
REMARK
DBLINKS     CAS: 33956-61-5
            PubChem: 8984
            KNApSAcK: C00018809
            3DMET: B02094
            NIKKAJI: J20.162F
ATOM        56
            1   C1y C    31.3714  -18.4499
            2   O2x O    30.3836  -17.4620
            3   C1c C    32.7625  -18.4499
            4   C1x C    31.0090  -19.8000
            5   C1y C    29.2613  -18.4556
            6   C7a C    33.4465  -17.2399
            7   C1a C    33.7445  -19.4376
            8   C1x C    29.6178  -19.8000
            9   C1b C    28.0573  -17.7659
            10  O7a O    32.7508  -16.0358
            11  O6a O    34.8374  -17.2399
            12  C1c C    26.8591  -18.4616
            13  C1c C    33.4348  -14.8260
            14  O7a O    25.6549  -17.7719
            15  C1b C    26.8532  -19.8527
            16  C1b C    32.7333  -13.6161
            17  C1b C    34.8259  -14.8260
            18  C7a C    24.4567  -18.4673
            19  C1a C    28.0514  -20.5541
            20  C1y C    31.3422  -13.6101
            21  C1a C    35.8136  -13.8381
            22  C1c C    23.2584  -17.7776
            23  O6a O    24.4509  -19.8644
            24  O2x O    30.2082  -14.5804
            25  C1x C    30.9739  -12.2600
            26  C1y C    22.0544  -18.4790
            27  C1a C    23.2467  -16.3865
            28  C1y C    29.2146  -13.5984
            29  C1x C    29.5829  -12.2541
            30  O2x O    21.0608  -17.4913
            31  C1x C    21.6920  -19.8234
            32  C1c C    28.0105  -14.2824
            33  C1y C    19.9442  -18.4907
            34  C1x C    20.3009  -19.8234
            35  C7a C    26.8006  -13.5927
            36  C1a C    28.0046  -15.6735
            37  C1b C    18.5590  -18.4850
            38  O7a O    25.5907  -14.2765
            39  O6a O    26.7947  -12.1956
            40  C1c C    17.8752  -17.2808
            41  C1c C    24.3865  -13.5810
            42  O7a O    18.5707  -16.0825
            43  C1b C    16.4841  -17.2808
            44  C1b C    23.1474  -14.2414
            45  C1b C    24.3514  -12.1605
            46  C7a C    17.8869  -14.8843
            47  C1a C    15.4845  -18.2627
            48  C1y C    21.9434  -13.5459
            49  C1a C    25.6842  -11.1435
            50  C1c C    18.5882  -13.6803
            51  O6a O    16.4958  -14.8843
            52  O2x O    20.9613  -14.6622
            53  C1x C    21.6452  -12.2717
            54  C1y C    19.9793  -13.6803
            55  C1a C    17.8869  -12.4761
            56  C1x C    20.2541  -12.2600
BOND        60
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   18  23 2
            23   20  24 1
            24   20  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 1
            31   28  32 1
            32   30  33 1
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Down
            36   33  37 1
            37   35  38 1
            38   35  39 2
            39   37  40 1
            40   38  41 1
            41   40  42 1
            42   40  43 1 #Up
            43   41  44 1
            44   41  45 1 #Down
            45   42  46 1
            46   43  47 1
            47   44  48 1
            48   45  49 1
            49   46  50 1
            50   46  51 2
            51   48  52 1
            52   48  53 1
            53   50  54 1
            54   50  55 1 #Down
            55   53  56 1
            56    5   8 1
            57   28  29 1
            58   33  34 1
            59   52  54 1
            60   54  56 1
///
ENTRY       C06765                      Compound
NAME        Flavomycin;
            Bambermycin;
            Moenomycin A
FORMULA     C69H107N4O35P
MASS        1582.6453
REMARK
DBLINKS     CAS: 11015-37-5
            PubChem: 8985
            ChEBI: 28908
            3DMET: B02095
            NIKKAJI: J203.506E
ATOM        109
            1   C1y C    19.4506  -10.4390
            2   C1y C    19.4506   -9.1111
            3   C1y C    18.3029  -11.1099
            4   O2a O    21.7975  -12.8248
            5   O2x O    18.2902   -8.4406
            6   O2b O    20.5983   -8.4275
            7   C1z C    17.1426  -10.4521
            8   O7a O    18.2902  -12.4509
            9   C1y C    19.4506  -16.5127
            10  C1y C    17.1299   -9.1238
            11  P1b P    21.9266   -8.4275
            12  C1a C    15.8532  -10.1039
            13  O1a O    16.0080  -11.2643
            14  C7a C    17.1299  -13.0955
            15  C1y C    19.4506  -17.8537
            16  O2x O    18.2902  -15.8550
            17  C6a C    15.9691   -8.4406
            18  O2b O    23.2676   -8.4275
            19  O1c O    21.9266   -9.7685
            20  O1c O    21.9266   -7.0992
            21  N1a N    15.9691  -12.4378
            22  O6a O    17.1299  -14.4365
            23  C1y C    18.3029  -18.5242
            24  N1b N    20.6114  -18.5115
            25  C1y C    17.1299  -16.5255
            26  O6a O    14.8087   -9.1111
            27  O6a O    15.9691   -7.1123
            28  C1b C    24.4152   -7.7697
            29  C1y C    17.1299  -17.8668
            30  O1a O    18.3029  -19.8652
            31  C5a C    21.7590  -17.8537
            32  C1b C    15.4018  -15.9971
            33  C1c C    25.5629   -8.4275
            34  O2a O    15.9822  -18.5242
            35  C1a C    22.9067  -18.5115
            36  O5a O    21.7590  -16.5127
            37  O2a O    13.5448  -13.3020
            38  O2a O    26.7236   -7.7697
            39  C6a C    25.5629   -9.7685
            40  C1y C    14.8472  -19.2078
            41  C1y C    12.3844  -13.9725
            42  C1b C    27.8713   -8.4275
            43  O6a O    24.6089  -10.7101
            44  O6a O    26.5041  -10.7101
            45  C1y C    14.8472  -20.5488
            46  O2x O    13.6869  -18.5500
            47  O2x O    11.2236  -13.3020
            48  C1y C    12.3844  -15.3004
            49  C2b C    29.0190   -7.7697
            50  C1y C    13.6996  -21.2193
            51  N1b N    16.0080  -21.2193
            52  C1y C    12.5261  -19.2205
            53  C1y C    10.0633  -13.9725
            54  C1y C    11.2367  -15.9713
            55  O1a O    13.5448  -15.9713
            56  C2c C    30.1666   -8.4275
            57  C1y C    12.5392  -20.5615
            58  O1a O    13.6996  -22.5476
            59  C5a C    17.1557  -20.5357
            60  C1a C    11.3657  -18.5500
            61  C1y C    10.0760  -15.3004
            62  C1b C     8.9156  -13.3020
            63  O1a O    11.2236  -17.2992
            64  C1b C    31.3270   -7.7697
            65  C1a C    30.1666   -9.7685
            66  O2a O    11.3915  -21.2324
            67  C1a C    18.3029  -21.2066
            68  O5a O    17.1426  -19.2078
            69  O1a O     8.9156  -15.9582
            70  O1a O     7.7552  -13.9594
            71  C1b C    32.4747   -8.4275
            72  C1y C    10.2439  -21.9029
            73  C2b C    33.6350   -7.7697
            74  O2x O     9.0831  -21.2451
            75  C1y C    10.2439  -23.2439
            76  C2b C    34.7827   -8.4275
            77  C1y C     7.9355  -21.9029
            78  C1y C     9.0831  -23.9144
            79  O1a O    11.3915  -23.9144
            80  C1d C    35.9304   -7.7697
            81  C5a C     6.9815  -20.9613
            82  C1y C     7.9355  -23.2439
            83  O1a O     9.0704  -25.2427
            84  C1b C    37.0911   -8.4275
            85  C1a C    34.9764   -6.8157
            86  C1a C    36.9621   -6.7899
            87  N1b N     5.6532  -20.9486
            88  O5a O     7.6389  -19.8009
            89  O1a O     6.7751  -23.9013
            90  C1b C    38.2388   -7.7697
            91  C2y C     4.9827  -19.7878
            92  C2c C    39.3865   -8.4275
            93  C5x C     3.6544  -19.8652
            94  C2y C     5.3178  -18.4984
            95  C1b C    40.5341   -7.7697
            96  C2a C    39.3865   -9.7685
            97  C1x C     3.1646  -18.6274
            98  O5x O     2.7001  -20.8068
            99  C1x C     4.1959  -17.7763
            100 O1a O     6.4654  -17.8279
            101 C2b C    41.6945   -8.4275
            102 C2c C    42.8422   -7.7697
            103 C1b C    43.9898   -8.4275
            104 C1a C    42.8422   -6.4287
            105 C1b C    45.1506   -7.7697
            106 C2b C    46.2982   -8.4148
            107 C2c C    47.4586   -7.7570
            108 C1a C    48.6063   -8.4148
            109 C1a C    47.4455   -6.4160
BOND        114
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Up
            12    7  13 1 #Down
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   10  17 1 #Up
            17   11  18 1
            18   11  19 1
            19   11  20 2
            20   14  21 1
            21   14  22 2
            22   15  23 1
            23   15  24 1 #Down
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   18  28 1
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1
            31   25  32 1 #Up
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   33  38 1 #Up
            38   33  39 1
            39   40  34 1 #Up
            40   41  37 1 #Up
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   40  45 1
            45   40  46 1
            46   41  47 1
            47   41  48 1
            48   42  49 1
            49   45  50 1
            50   45  51 1 #Down
            51   46  52 1
            52   47  53 1
            53   48  54 1
            54   48  55 1 #Down
            55   49  56 2
            56   50  57 1
            57   50  58 1 #Up
            58   51  59 1
            59   52  60 1 #Up
            60   53  61 1
            61   53  62 1 #Up
            62   54  63 1 #Up
            63   56  64 1
            64   56  65 1
            65   57  66 1 #Down
            66   59  67 1
            67   59  68 2
            68   61  69 1 #Down
            69   62  70 1
            70   64  71 1
            71   72  66 1 #Up
            72   71  73 1
            73   72  74 1
            74   72  75 1
            75   73  76 2
            76   74  77 1
            77   75  78 1
            78   75  79 1 #Down
            79   76  80 1
            80   77  81 1 #Up
            81   77  82 1
            82   78  83 1 #Up
            83   80  84 1
            84   80  85 1
            85   80  86 1
            86   81  87 1
            87   81  88 2
            88   82  89 1 #Up
            89   84  90 1
            90   87  91 1
            91   90  92 1
            92   91  93 1
            93   91  94 2
            94   92  95 1
            95   92  96 2
            96   93  97 1
            97   93  98 2
            98   94  99 1
            99   94 100 1
            100  95 101 1
            101 101 102 2
            102 102 103 1
            103 102 104 1
            104 103 105 1
            105 105 106 1
            106 106 107 2
            107 107 108 1
            108 107 109 1
            109   7  10 1
            110  25  29 1
            111  52  57 1
            112  54  61 1
            113  78  82 1
            114  97  99 1
///
ENTRY       C06766                      Compound
NAME        alpha-Factor
DBLINKS     PubChem: 8986
///
ENTRY       C06767                      Compound
NAME        Hemine;
            Hemin
FORMULA     C34H32ClFeN4O4
MASS        651.1462
PATHWAY     ko02010  ABC transporters
DBLINKS     PubChem: 8987
            ChEBI: 50385
ATOM        44
            1   C8y C    38.3313  -24.4094
            2   C8x C    37.0879  -24.9518
            3   N4y N    38.4257  -23.0540
            4   C8y C    39.6635  -24.9221
            5   C8y C    35.8083  -24.4410
            6   C8y C    39.7460  -22.7391
            7   C8y C    40.4726  -23.8869
            8   C8y C    34.6014  -25.0466
            9   N5x N    35.5937  -23.0903
            10  C8x C    40.2337  -21.5191
            11  N4y N    35.4992  -20.1626
            12  C8y C    33.6308  -24.1415
            13  C8y C    34.2618  -22.8699
            14  C8y C    39.7343  -20.3004
            15  C8y C    35.6719  -18.8121
            16  C8y C    34.1487  -20.4007
            17  C8x C    33.7207  -21.6686
            18  C8y C    40.3467  -19.0686
            19  N5x N    38.3896  -20.0915
            20  C8y C    34.4402  -18.2359
            21  C8x C    36.9037  -18.1531
            22  C8y C    33.5073  -19.2109
            23  C8y C    39.3774  -18.1287
            24  C8y C    38.1702  -18.7597
            25  C2b C    34.4286  -16.8620
            26  C1a C    32.1391  -19.2109
            27  C1a C    39.3658  -16.7546
            28  C2a C    35.6131  -16.1614
            29  C2b C    41.7032  -18.8430
            30  C2a C    42.6180  -19.9541
            31  C1b C    39.6264  -26.3664
            32  C1b C    40.8681  -27.1169
            33  C6a C    40.8316  -28.5600
            34  O6a O    42.0731  -29.3106
            35  O6a O    39.5676  -29.2596
            36  C1b C    34.5463  -26.3914
            37  C1b C    33.3486  -27.0232
            38  C6a C    33.2936  -28.3679
            39  O6a O    32.0960  -28.9926
            40  O6a O    34.4294  -29.0948
            41  C1a C    32.1886  -24.2078
            42  C1a C    41.7814  -23.9501
            43  Z   Fe   36.9211  -21.6095
            44  X   Cl   36.9211  -19.5795
BOND        49
            1    11  16 1
            2    13  17 2
            3    14  18 1
            4    14  19 2
            5    15  20 2
            6    15  21 1
            7    16  22 2
            8    18  23 2
            9    19  24 1
            10   20  25 1
            11   22  26 1
            12   23  27 1
            13    6   7 1
            14   12  13 1
            15   16  17 1
            16   20  22 1
            17   21  24 2
            18   23  24 1
            19   25  28 2
            20   18  29 1
            21   29  30 2
            22    1   2 2
            23    4  31 1
            24    1   3 1
            25   31  32 1
            26    1   4 1
            27   32  33 1
            28    2   5 1
            29   33  34 2
            30    3   6 1
            31   33  35 1
            32    4   7 2
            33    8  36 1
            34    5   8 1
            35   36  37 1
            36    5   9 2
            37   37  38 1
            38    6  10 2
            39   38  39 1
            40    8  12 2
            41   38  40 2
            42    9  13 1
            43   12  41 1
            44   10  14 1
            45    7  42 1
            46   11  15 1
            47   11  43 1
            48    3  43 1
            49   43  44 1
///
ENTRY       C06768                      Compound
NAME        Tetrasaccharide
DBLINKS     PubChem: 8988
            ChEBI: 50126
///
ENTRY       C06769            NRP       Compound
NAME        Vibriobactin
FORMULA     C35H39N5O11
MASS        705.2646
SEQUENCE    0 DHBA  1 Thr
  GENE      0-1 vibB [vch:VC0771] vibE [UP:Q9FDB2] vibF [UP:Q9FDB0]
  ORGANISM  Vibrio cholerae [GN:vch]
REMARK
PATHWAY     ko01053  Biosynthesis of siderophore group nonribosomal peptides
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 88217-23-6
            PubChem: 8989
            NIKKAJI: J168.849I
ATOM        51
            1   C2y C     8.7392  -18.9161
            2   C8y C     8.7475  -19.7379
            3   N2x N     8.0633  -18.4349
            4   O2x O     9.3994  -18.4229
            5   C8y C     9.4679  -20.1424
            6   C8x C     8.0413  -20.1563
            7   C1y C     8.3137  -17.6492
            8   C1y C     9.1368  -17.6356
            9   C8y C     9.4787  -20.9675
            10  O1a O    10.1807  -19.7201
            11  C8x C     8.0454  -20.9854
            12  C5a C     7.8211  -16.9841
            13  C8x C     8.7686  -21.3878
            14  O1a O    10.1990  -21.3720
            15  N1c N     8.1505  -16.2273
            16  O5a O     7.0489  -17.0096
            17  C1b C     7.4341  -15.8279
            18  C1b C     8.8607  -15.8089
            19  C1b C     6.7277  -16.2478
            20  C1b C     9.5802  -16.2097
            21  C1b C     6.0082  -15.8470
            22  C1b C    10.2907  -15.7898
            23  N1b N     5.2976  -16.2668
            24  N1b N    11.0026  -16.1906
            25  C5a C     4.5781  -15.8660
            26  C5a C    11.7132  -15.7708
            27  C1y C     4.5691  -15.0420
            28  O5a O     3.8752  -16.2859
            29  C8y C    11.7041  -14.9467
            30  O5a O    12.4361  -16.1749
            31  N2x N     3.8984  -14.5634
            32  C1y C     5.2367  -14.5452
            33  C8y C    12.4181  -14.5268
            34  C8x C    10.9846  -14.5425
            35  C2y C     4.1432  -13.7717
            36  O2x O     4.9706  -13.7627
            37  C1a C     6.0249  -14.7900
            38  C8y C    12.4056  -13.6951
            39  O1a O    13.1377  -14.9310
            40  C8x C    10.9756  -13.7184
            41  C8y C     3.6500  -13.1117
            42  C8x C    11.6861  -13.2951
            43  O1a O    13.1196  -13.2794
            44  C8y C     3.9765  -12.3543
            45  C8x C     2.8303  -13.2083
            46  C8y C     3.4833  -11.6901
            47  O1a O     4.7996  -12.2569
            48  C8x C     2.3371  -12.5483
            49  C8x C     2.6636  -11.7875
            50  O1a O     3.8056  -10.9328
            51  C1a C     9.6136  -16.9624
BOND        55
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13    9  14 1
            14   12  15 1
            15   12  16 2
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   26  30 2
            30   27  31 1
            31   27  32 1
            32   29  33 2
            33   29  34 1
            34   31  35 2
            35   32  36 1
            36   32  37 1 #Up
            37   33  38 1
            38   33  39 1
            39   34  40 2
            40   35  41 1
            41   38  42 2
            42   38  43 1
            43   41  44 2
            44   41  45 1
            45   44  46 1
            46   44  47 1
            47   45  48 2
            48   46  49 2
            49   46  50 1
            50   35  36 1
            51   40  42 1
            52   48  49 1
            53    7   8 1
            54    8  51 1 #Up
            55   11  13 2
///
ENTRY       C06770            NRP       Compound
NAME        Actinomycin D;
            Dactinomycin
FORMULA     C62H86N12O16
MASS        1254.6285
SEQUENCE    0 4MHA  1 Thr  2 D-Val  3 Pro  4 Sar  5 Val
            (Cyclization: 1-5, Dimer)
  GENE      0 acmA [UP:Q9S6J9]; 1-2 acmB [UP:O68487]; 3-5 acmC [UP:Q9L8H4]
  ORGANISM  Streptomyces chrysomallus
REMARK      Same as: D00214
COMMENT     This sequence is NRPS assembly line of the actinomycin
            half-molecule.
            5 Val is modified by N-methyl. (i.e. N-Methyl-L-valine)
            Source: Streptomyces parvullus [TAX:146923]
DBLINKS     CAS: 50-76-0
            PubChem: 8990
            ChEBI: 27666
            LIPIDMAPS: LMPK14000005
            3DMET: B05230
            NIKKAJI: J3.209C
ATOM        90
            1   C8y C    23.1218  -11.0949
            2   C8y C    23.1341   -9.8211
            3   N5x N    22.0149  -11.7319
            4   C8y C    24.2101  -11.7382
            5   O2x O    22.0273   -9.1717
            6   C8y C    24.2412   -9.1965
            7   C8y C    20.9079  -11.0888
            8   C8y C    25.3233  -11.1073
            9   C5a C    24.2040  -13.0181
            10  C8y C    20.9203   -9.8024
            11  C8y C    25.3419   -9.8396
            12  C1a C    24.2473   -7.9287
            13  C8y C    19.8195  -11.7258
            14  N1a N    26.4240  -11.7627
            15  N1b N    25.3048  -13.6674
            16  O5a O    23.0909  -13.6427
            17  C8y C    19.8195   -9.1656
            18  O5x O    26.4425   -9.2088
            19  C8x C    18.7126  -11.0888
            20  C5a C    19.8195  -13.0057
            21  C1y C    25.2924  -14.9414
            22  C8x C    18.7126   -9.8024
            23  C1a C    19.8195   -7.8916
            24  N1b N    18.7126  -13.6427
            25  O5a O    20.9203  -13.6366
            26  C5x C    24.1793  -15.5722
            27  C1y C    26.3932  -15.5906
            28  C1y C    18.7126  -14.9228
            29  N1x N    24.2040  -20.6554
            30  O5x O    23.0846  -14.9228
            31  O7x O    27.5063  -14.9599
            32  C1a C    26.3869  -16.8646
            33  C5x C    19.8195  -15.5535
            34  C1y C    17.6058  -15.5598
            35  C1y C    25.8799  -21.3541
            36  C7x C    28.6008  -15.6093
            37  N1x N    19.8134  -20.5935
            38  O5x O    20.9265  -14.9167
            39  O7x O    16.5111  -14.9291
            40  C1a C    17.6058  -16.8399
            41  C5x C    27.8216  -20.6367
            42  C1c C    25.8799  -22.5909
            43  C1y C    29.7139  -14.9847
            44  O6a O    28.5884  -16.8894
            45  C1y C    18.5086  -21.2985
            46  C7x C    15.3980  -15.5659
            47  N1y N    29.7324  -21.4839
            48  O5x O    27.8216  -19.3567
            49  C1a C    24.7668  -23.2279
            50  C1a C    26.9805  -23.2279
            51  N1y N    30.8147  -15.6278
            52  C1c C    29.7263  -13.7046
            53  C5x C    16.2515  -20.6554
            54  C1c C    18.5086  -22.5786
            55  C1y C    14.2912  -14.9352
            56  O6a O    15.3980  -16.8460
            57  C1y C    30.7713  -20.7418
            58  C1x C    30.1158  -22.7021
            59  C5x C    30.8023  -16.9017
            60  C1a C    31.9278  -14.9970
            61  C1a C    30.8455  -13.0799
            62  C1a C    28.6316  -13.0552
            63  N1y N    14.2293  -21.4283
            64  O5x O    16.2515  -19.3629
            65  C1a C    17.4017  -23.2156
            66  C1a C    19.6154  -23.2156
            67  N1y N    13.1904  -15.5722
            68  C1c C    14.2849  -13.6551
            69  C1x C    31.7978  -21.5026
            70  C5x C    30.7836  -19.4556
            71  C1x C    31.3898  -22.7145
            72  C1x C    31.9031  -17.5509
            73  O5x O    29.6953  -17.5325
            74  C1y C    13.1965  -20.6862
            75  C1x C    13.8398  -22.6465
            76  C5x C    13.1965  -16.8522
            77  C1a C    12.0834  -14.9414
            78  C1a C    15.3980  -13.0181
            79  C1a C    13.1841  -13.0181
            80  N1y N    31.8968  -18.8373
            81  O5x O    29.6892  -18.8126
            82  C1x C    12.1576  -21.4283
            83  C5x C    13.1965  -19.4061
            84  C1x C    12.5597  -22.6465
            85  C1x C    12.0834  -17.4892
            86  O5x O    14.2912  -17.4830
            87  C1a C    33.0038  -19.4865
            88  N1y N    12.0896  -18.7692
            89  O5x O    14.2912  -18.7631
            90  C1a C    10.9889  -19.4124
BOND        96
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   10  17 2
            17   11  18 2
            18   13  19 1
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 2
            30   27  31 1
            31   27  32 1
            32   28  33 1
            33   28  34 1
            34   29  35 1
            35   31  36 1
            36   33  37 1
            37   33  38 2
            38   34  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 1
            42   36  43 1
            43   36  44 2
            44   37  45 1
            45   39  46 1
            46   41  47 1
            47   41  48 2
            48   42  49 1
            49   42  50 1
            50   43  51 1
            51   43  52 1
            52   45  53 1
            53   45  54 1
            54   46  55 1
            55   46  56 2
            56   47  57 1
            57   47  58 1
            58   51  59 1
            59   51  60 1
            60   52  61 1
            61   52  62 1
            62   53  63 1
            63   53  64 2
            64   54  65 1
            65   54  66 1
            66   55  67 1
            67   55  68 1
            68   57  69 1
            69   57  70 1
            70   58  71 1
            71   59  72 1
            72   59  73 2
            73   63  74 1
            74   63  75 1
            75   67  76 1
            76   67  77 1
            77   68  78 1
            78   68  79 1
            79   70  80 1
            80   70  81 2
            81   74  82 1
            82   74  83 1
            83   75  84 1
            84   76  85 1
            85   76  86 2
            86   80  87 1
            87   83  88 1
            88   83  89 2
            89   88  90 1
            90    7  10 1
            91    8  11 1
            92   19  22 2
            93   69  71 1
            94   72  80 1
            95   82  84 1
            96   85  88 1
///
ENTRY       C06771                      Compound
NAME        Triethanolamine;
            Trolamine
FORMULA     C6H15NO3
MASS        149.1052
REMARK      Same as: D00215
REACTION    R05382
PATHWAY     ko00564  Glycerophospholipid metabolism
ENZYME      4.3.3.-
DBLINKS     CAS: 102-71-6
            PubChem: 8991
            ChEBI: 28621
            PDB-CCD: 211
            3DMET: B01049
            NIKKAJI: J805B
ATOM        10
            1   N1c N    21.7525  -18.5217
            2   C1b C    20.5370  -19.2230
            3   C1b C    22.9683  -19.2113
            4   C1b C    22.1149  -17.1658
            5   C1b C    19.3272  -18.5276
            6   C1b C    24.1838  -18.5159
            7   C1b C    21.1273  -16.1782
            8   O1a O    18.1117  -19.2289
            9   O1a O    25.3995  -19.2055
            10  O1a O    21.4837  -14.8223
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
///
ENTRY       C06772                      Compound
NAME        Diethanolamine
FORMULA     C4H11NO2
MASS        105.079
REMARK      Same as: D02337
REACTION    R05381 R05382
PATHWAY     ko00564  Glycerophospholipid metabolism
ENZYME      4.3.3.-
DBLINKS     CAS: 111-42-2
            PubChem: 8992
            ChEBI: 28123
            3DMET: B01050
            NIKKAJI: J808G
ATOM        7
            1   N1b N    21.7700  -16.6825
            2   C1b C    20.5542  -17.3782
            3   C1b C    22.9858  -17.3782
            4   C1b C    19.3382  -16.6825
            5   C1b C    24.2018  -16.6825
            6   O1a O    18.1224  -17.3782
            7   O1a O    25.4118  -17.3782
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
///
ENTRY       C06773                      Compound
NAME        11-O-Demethylpradinone II
FORMULA     C24H16O11
MASS        480.0693
DBLINKS     PubChem: 8993
            KNApSAcK: C00016800
            NIKKAJI: J534.401H
ATOM        35
            1   C8y C     0.6793   -0.0552
            2   C8y C     1.3966    0.3448
            3   C8y C     0.6621   -0.8828
            4   C8y C    -0.0345    0.3621
            5   C8y C     2.1034   -0.0793
            6   C8y C     1.4138    1.1690
            7   C8y C    -0.0483   -1.2931
            8   C1y C     1.3724   -1.3103
            9   C8y C    -0.7552   -0.0448
            10  O1a O    -0.0414    1.1931
            11  C1y C     2.0966   -0.9034
            12  C8x C     2.8276    0.3172
            13  C8y C     2.1345    1.5690
            14  O1a O     0.6931    1.5862
            15  C8y C    -0.7621   -0.8690
            16  O1a O    -0.0552   -2.1207
            17  O1a O     1.3690   -2.1379
            18  C5x C    -1.4724    0.3724
            19  O1a O     2.8103   -1.3172
            20  C8y C     2.8414    1.1448
            21  C6a C     2.1310    2.4000
            22  C5x C    -1.4793   -1.2862
            23  C8y C    -2.1931   -0.0379
            24  O5x O    -1.4793    1.2034
            25  C1a C     3.5552    1.5655
            26  O6a O     2.8448    2.8172
            27  O6a O     1.4103    2.8138
            28  C8y C    -2.1966   -0.8655
            29  O5x O    -1.4862   -2.1138
            30  C8x C    -2.9069    0.3759
            31  C8y C    -2.9069   -1.2828
            32  C8y C    -3.6276   -0.0379
            33  C8x C    -3.6276   -0.8655
            34  O1a O    -2.9172   -2.1138
            35  O1a O    -4.3483    0.3759
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   11  19 1 #Down
            19   12  20 2
            20   13  21 1
            21   15  22 1
            22   18  23 1
            23   18  24 2
            24   20  25 1
            25   21  26 1
            26   21  27 2
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   28  31 1
            31   30  32 2
            32   31  33 2
            33   31  34 1
            34   32  35 1
            35    8  11 1
            36    9  15 2
            37   13  20 1
            38   23  28 2
            39   32  33 1
///
ENTRY       C06774                      Compound
NAME        11-O-Demethyl-7-methoxypradinone II
FORMULA     C25H18O11
MASS        494.0849
DBLINKS     PubChem: 8994
            KNApSAcK: C00016801
            NIKKAJI: J534.402F
ATOM        36
            1   C8y C     0.6621    0.0138
            2   C8y C     0.6448   -0.8138
            3   C8y C     1.3793    0.4138
            4   C8y C    -0.0517    0.4310
            5   C8y C    -0.0690   -1.2207
            6   C1y C     1.3552   -1.2379
            7   C8y C     2.0862   -0.0069
            8   C8y C     1.3931    1.2379
            9   C8y C    -0.7724    0.0276
            10  O1a O    -0.0586    1.2621
            11  C8y C    -0.7793   -0.8000
            12  O2a O    -0.0724   -2.0517
            13  C1y C     2.0793   -0.8345
            14  O1a O     1.3483   -2.0655
            15  C8x C     2.8069    0.3897
            16  C8y C     2.1172    1.6414
            17  O1a O     0.6724    1.6586
            18  C5x C    -1.4897    0.4414
            19  C5x C    -1.4966   -1.2172
            20  C1a C     0.6414   -2.4621
            21  O1a O     2.7897   -1.2448
            22  C8y C     2.8241    1.2138
            23  C6a C     2.1103    2.4690
            24  C8y C    -2.2103    0.0345
            25  O5x O    -1.4966    1.2759
            26  C8y C    -2.2138   -0.7966
            27  O5x O    -1.5035   -2.0414
            28  C1a C     3.5379    1.6379
            29  O6a O     2.8276    2.8862
            30  O6a O     1.3897    2.8828
            31  C8x C    -2.9276    0.4448
            32  C8y C    -2.9276   -1.2138
            33  C8y C    -3.6483    0.0345
            34  C8x C    -3.6483   -0.7966
            35  O1a O    -2.9345   -2.0414
            36  O1a O    -4.3690    0.4448
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    8  16 2
            16    8  17 1
            17    9  18 1
            18   11  19 1
            19   12  20 1
            20   13  21 1 #Down
            21   15  22 2
            22   16  23 1
            23   18  24 1
            24   18  25 2
            25   19  26 1
            26   19  27 2
            27   22  28 1
            28   23  29 1
            29   23  30 2
            30   24  31 1
            31   26  32 1
            32   31  33 2
            33   32  34 2
            34   32  35 1
            35   33  36 1
            36    7  13 1
            37    9  11 2
            38   16  22 1
            39   24  26 2
            40   33  34 1
///
ENTRY       C06775                      Compound
NAME        11-O-Demethylpradinone I
FORMULA     C24H16O10
MASS        464.0743
DBLINKS     PubChem: 8995
            KNApSAcK: C00017043
            NIKKAJI: J534.403D
ATOM        34
            1   C8y C     0.6759   -0.1172
            2   C8y C     1.3966    0.2828
            3   C8y C     0.6621   -0.9448
            4   C8y C    -0.0345    0.3000
            5   C8y C     2.1034   -0.1414
            6   C8y C     1.4103    1.1069
            7   C8x C    -0.0517   -1.3552
            8   C1y C     1.3724   -1.3724
            9   C8y C    -0.7552   -0.1069
            10  O1a O    -0.0414    1.1310
            11  C1y C     2.0931   -0.9655
            12  C8x C     2.8241    0.2552
            13  C8y C     2.1310    1.5069
            14  O1a O     0.6897    1.5241
            15  C8y C    -0.7621   -0.9310
            16  O1a O     1.3655   -2.2000
            17  C5x C    -1.4724    0.3103
            18  O1a O     2.8069   -1.3793
            19  C8y C     2.8414    1.0793
            20  C6a C     2.1276    2.3379
            21  C5x C    -1.4793   -1.3483
            22  C8y C    -2.1931   -0.1000
            23  O5x O    -1.4793    1.1414
            24  C1a C     3.5517    1.5035
            25  O6a O     2.8448    2.7552
            26  O6a O     1.4069    2.7517
            27  C8y C    -2.1966   -0.9276
            28  O5x O    -1.4897   -2.1759
            29  C8x C    -2.9103    0.3138
            30  C8y C    -2.9103   -1.3448
            31  C8y C    -3.6310   -0.1000
            32  C8x C    -3.6310   -0.9276
            33  O1a O    -2.9172   -2.1759
            34  O1a O    -4.3517    0.3138
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   12  19 2
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 2
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   21  28 2
            28   22  29 1
            29   27  30 1
            30   29  31 2
            31   30  32 2
            32   30  33 1
            33   31  34 1
            34    8  11 1
            35    9  15 2
            36   13  19 1
            37   22  27 2
            38   31  32 1
///
ENTRY       C06776                      Compound
NAME        11-O-Demethylpradimicinone I
FORMULA     C27H21NO11
MASS        535.1115
DBLINKS     PubChem: 8996
            NIKKAJI: J534.407G
ATOM        39
            1   C8y C     0.2586   -0.6310
            2   C8y C     0.9759   -0.2310
            3   C8y C     0.2414   -1.4586
            4   C8y C    -0.4552   -0.2138
            5   C8y C     1.6828   -0.6517
            6   C8y C     0.9931    0.5931
            7   C8x C    -0.4690   -1.8655
            8   C1y C     0.9517   -1.8828
            9   C8y C    -1.1759   -0.6172
            10  O1a O    -0.4621    0.6172
            11  C1y C     1.6759   -1.4793
            12  C8x C     2.4069   -0.2552
            13  C8y C     1.7138    0.9966
            14  O1a O     0.2724    1.0138
            15  C8y C    -1.1828   -1.4448
            16  O1a O     0.9483   -2.7103
            17  C5x C    -1.8931   -0.2034
            18  O1a O     2.3897   -1.8897
            19  C8y C     2.4207    0.5690
            20  C5a C     1.7103    1.8241
            21  C5x C    -1.9000   -1.8621
            22  C8y C    -2.6138   -0.6103
            23  O5x O    -1.9000    0.6310
            24  C1a C     3.1345    0.9931
            25  N1b N     2.4276    2.2414
            26  O5a O     0.9897    2.2379
            27  C8y C    -2.6172   -1.4414
            28  O5x O    -1.9069   -2.6862
            29  C8x C    -3.3276   -0.2000
            30  C1c C     2.4207    3.0690
            31  C8y C    -3.3276   -1.8586
            32  C8y C    -4.0483   -0.6103
            33  C6a C     3.1345    3.4828
            34  C1a C     1.7069    3.4793
            35  C8x C    -4.0483   -1.4414
            36  O1a O    -3.3379   -2.6862
            37  O1a O    -4.7690   -0.2000
            38  O6a O     3.8483    3.0724
            39  O6a O     3.1310    4.3103
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   12  19 2
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 2
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   21  28 2
            28   22  29 1
            29   25  30 1
            30   27  31 1
            31   29  32 2
            32   30  33 1
            33   30  34 1
            34   31  35 2
            35   31  36 1
            36   32  37 1
            37   33  38 1
            38   33  39 2
            39    8  11 1
            40    9  15 2
            41   13  19 1
            42   22  27 2
            43   32  35 1
///
ENTRY       C06777                      Compound
NAME        Pradimicinone I
FORMULA     C28H23NO11
MASS        549.1271
DBLINKS     PubChem: 8997
            KNApSAcK: C00016803
            NIKKAJI: J441.916B
ATOM        40
            1   C8y C     0.3966   -0.6172
            2   C8y C     1.1138   -0.2138
            3   C8y C     0.3793   -1.4414
            4   C8y C    -0.3172   -0.1966
            5   C8y C     1.8207   -0.6379
            6   C8y C     1.1276    0.6103
            7   C8x C    -0.3310   -1.8517
            8   C1y C     1.0897   -1.8690
            9   C8y C    -1.0379   -0.6034
            10  O1a O    -0.3241    0.6310
            11  C1y C     1.8138   -1.4621
            12  C8x C     2.5414   -0.2414
            13  C8y C     1.8517    1.0103
            14  O1a O     0.4103    1.0276
            15  C8y C    -1.0448   -1.4310
            16  O1a O     1.0828   -2.6966
            17  C5x C    -1.7552   -0.1862
            18  O1a O     2.5241   -1.8759
            19  C8y C     2.5586    0.5828
            20  C5a C     1.8483    1.8414
            21  C5x C    -1.7621   -1.8448
            22  C8y C    -2.4759   -0.5966
            23  O5x O    -1.7621    0.6448
            24  C1a C     3.2724    1.0069
            25  N1b N     2.5621    2.2586
            26  O5a O     1.1241    2.2552
            27  C8y C    -2.4793   -1.4241
            28  O5x O    -1.7690   -2.6724
            29  C8x C    -3.1897   -0.1828
            30  C1c C     2.5586    3.0828
            31  C8y C    -3.1897   -1.8414
            32  C8y C    -3.9103   -0.5966
            33  C6a C     3.2724    3.5000
            34  C1a C     1.8414    3.4966
            35  C8x C    -3.9103   -1.4241
            36  O1a O    -3.2000   -2.6724
            37  O2a O    -4.6310   -0.1828
            38  O6a O     3.9828    3.0862
            39  O6a O     3.2690    4.3241
            40  C1a C    -5.3483   -0.5931
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   12  19 2
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 2
            23   19  24 1
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   21  28 2
            28   22  29 1
            29   25  30 1
            30   27  31 1
            31   29  32 2
            32   30  33 1
            33   30  34 1
            34   31  35 2
            35   31  36 1
            36   32  37 1
            37   33  38 1
            38   33  39 2
            39   37  40 1
            40    8  11 1
            41    9  15 2
            42   13  19 1
            43   22  27 2
            44   32  35 1
///
ENTRY       C06778                      Compound
NAME        11-O-Demethylpradimicinone II;
            Benamicin C
FORMULA     C27H21NO12
MASS        551.1064
DBLINKS     PubChem: 8998
            NIKKAJI: J534.405K
ATOM        40
            1   C8y C     0.2690   -0.5621
            2   C8y C     0.9897   -0.1621
            3   C8y C     0.2552   -1.3897
            4   C8y C    -0.4414   -0.1448
            5   C8y C     1.6965   -0.5862
            6   C8y C     1.0035    0.6621
            7   C8y C    -0.4586   -1.8000
            8   C1y C     0.9655   -1.8172
            9   C8y C    -1.1621   -0.5517
            10  O1a O    -0.4483    0.6862
            11  C1y C     1.6862   -1.4103
            12  C8x C     2.4172   -0.1897
            13  C8y C     1.7241    1.0621
            14  O1a O     0.2828    1.0793
            15  C8y C    -1.1690   -1.3759
            16  O1a O    -0.4621   -2.6241
            17  O1a O     0.9586   -2.6448
            18  C5x C    -1.8793   -0.1345
            19  O1a O     2.4000   -1.8241
            20  C8y C     2.4310    0.6345
            21  C5a C     1.7207    1.8931
            22  C5x C    -1.8862   -1.7931
            23  C8y C    -2.6000   -0.5448
            24  O5x O    -1.8862    0.6966
            25  C1a C     3.1448    1.0586
            26  N1b N     2.4379    2.3103
            27  O5a O     1.0000    2.3069
            28  C8y C    -2.6034   -1.3724
            29  O5x O    -1.8966   -2.6207
            30  C8x C    -3.3172   -0.1310
            31  C1c C     2.4345    3.1345
            32  C8y C    -3.3172   -1.7897
            33  C8y C    -4.0379   -0.5448
            34  C6a C     3.1448    3.5517
            35  C1a C     1.7172    3.5483
            36  C8x C    -4.0379   -1.3724
            37  O1a O    -3.3241   -2.6207
            38  O1a O    -4.7586   -0.1310
            39  O6a O     3.8586    3.1379
            40  O6a O     3.1414    4.3759
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   11  19 1 #Down
            19   12  20 2
            20   13  21 1
            21   15  22 1
            22   18  23 1
            23   18  24 2
            24   20  25 1
            25   21  26 1
            26   21  27 2
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   26  31 1
            31   28  32 1
            32   30  33 2
            33   31  34 1
            34   31  35 1
            35   32  36 2
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 2
            40    8  11 1
            41    9  15 2
            42   13  20 1
            43   23  28 2
            44   33  36 1
///
ENTRY       C06779                      Compound
NAME        11-O-Demethyl-7-methoxypradimicinone II
FORMULA     C28H23NO12
MASS        565.122
DBLINKS     PubChem: 8999
            NIKKAJI: J534.406I
ATOM        41
            1   C8y C     0.2655   -0.4897
            2   C8y C     0.9828   -0.0897
            3   C8y C     0.2483   -1.3172
            4   C8y C    -0.4483   -0.0724
            5   C8y C     1.6897   -0.5103
            6   C8y C     0.9966    0.7345
            7   C8y C    -0.4621   -1.7241
            8   C1y C     0.9586   -1.7414
            9   C8y C    -1.1690   -0.4759
            10  O1a O    -0.4552    0.7586
            11  C1y C     1.6828   -1.3379
            12  C8x C     2.4103   -0.1138
            13  C8y C     1.7207    1.1379
            14  O1a O     0.2793    1.1552
            15  C8y C    -1.1759   -1.3035
            16  O2a O    -0.4690   -2.5483
            17  O1a O     0.9517   -2.5690
            18  C5x C    -1.8862   -0.0621
            19  O1a O     2.3931   -1.7483
            20  C8y C     2.4276    0.7103
            21  C5a C     1.7138    1.9655
            22  C5x C    -1.8931   -1.7207
            23  C1a C     0.2448   -2.9621
            24  C8y C    -2.6069   -0.4690
            25  O5x O    -1.8931    0.7724
            26  C1a C     3.1414    1.1345
            27  N1b N     2.4310    2.3828
            28  O5a O     0.9931    2.3793
            29  C8y C    -2.6103   -1.3000
            30  O5x O    -1.9000   -2.5448
            31  C8x C    -3.3241   -0.0586
            32  C1c C     2.4276    3.2103
            33  C8y C    -3.3241   -1.7172
            34  C8y C    -4.0414   -0.4690
            35  C6a C     3.1414    3.6241
            36  C1a C     1.7103    3.6207
            37  C8x C    -4.0414   -1.3000
            38  O1a O    -3.3310   -2.5448
            39  O1a O    -4.7655   -0.0586
            40  O6a O     3.8517    3.2138
            41  O6a O     3.1345    4.4517
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   11  19 1 #Down
            19   12  20 2
            20   13  21 1
            21   15  22 1
            22   16  23 1
            23   18  24 1
            24   18  25 2
            25   20  26 1
            26   21  27 1
            27   21  28 2
            28   22  29 1
            29   22  30 2
            30   24  31 1
            31   27  32 1
            32   29  33 1
            33   31  34 2
            34   32  35 1
            35   32  36 1
            36   33  37 2
            37   33  38 1
            38   34  39 1
            39   35  40 1
            40   35  41 2
            41    8  11 1
            42    9  15 2
            43   13  20 1
            44   24  29 2
            45   34  37 1
///
ENTRY       C06780                      Compound
NAME        Pradimicinone II
FORMULA     C28H23NO12
MASS        565.122
DBLINKS     PubChem: 9000
            KNApSAcK: C00016804
            NIKKAJI: J531.136E
ATOM        41
            1   C8y C     0.4034   -0.5517
            2   C8y C     1.1207   -0.1483
            3   C8y C     0.3862   -1.3759
            4   C8y C    -0.3103   -0.1310
            5   C8y C     1.8276   -0.5724
            6   C8y C     1.1379    0.6759
            7   C8y C    -0.3241   -1.7862
            8   C1y C     1.1000   -1.8035
            9   C8y C    -1.0310   -0.5379
            10  O1a O    -0.3172    0.6966
            11  C1y C     1.8207   -1.3966
            12  C8x C     2.5517   -0.1759
            13  C8y C     1.8586    1.0759
            14  O1a O     0.4172    1.0931
            15  C8y C    -1.0379   -1.3655
            16  O1a O    -0.3276   -2.6103
            17  O1a O     1.0931   -2.6310
            18  C5x C    -1.7483   -0.1207
            19  O1a O     2.5345   -1.8103
            20  C8y C     2.5655    0.6483
            21  C5a C     1.8552    1.9069
            22  C5x C    -1.7552   -1.7793
            23  C8y C    -2.4655   -0.5310
            24  O5x O    -1.7552    0.7103
            25  C1a C     3.2793    1.0724
            26  N1b N     2.5724    2.3241
            27  O5a O     1.1345    2.3172
            28  C8y C    -2.4690   -1.3621
            29  O5x O    -1.7621   -2.6069
            30  C8x C    -3.1828   -0.1172
            31  C1c C     2.5690    3.1483
            32  C8y C    -3.1828   -1.7759
            33  C8y C    -3.9034   -0.5310
            34  C6a C     3.2793    3.5655
            35  C1a C     1.8517    3.5586
            36  C8x C    -3.9034   -1.3621
            37  O1a O    -3.1897   -2.6069
            38  O2a O    -4.6241   -0.1172
            39  O6a O     3.9931    3.1517
            40  O6a O     3.2759    4.3897
            41  C1a C    -5.3414   -0.5276
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   11  19 1 #Down
            19   12  20 2
            20   13  21 1
            21   15  22 1
            22   18  23 1
            23   18  24 2
            24   20  25 1
            25   21  26 1
            26   21  27 2
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   26  31 1
            31   28  32 1
            32   30  33 2
            33   31  34 1
            34   31  35 1
            35   32  36 2
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 2
            40   38  41 1
            41    8  11 1
            42    9  15 2
            43   13  20 1
            44   23  28 2
            45   33  36 1
///
ENTRY       C06781                      Compound
NAME        7-Methoxypradimicinone II
FORMULA     C29H25NO12
MASS        579.1377
DBLINKS     PubChem: 9001
            NIKKAJI: J436.941F
ATOM        42
            1   C8y C     0.3931   -0.4793
            2   C8y C     1.1138   -0.0759
            3   C8y C     0.3793   -1.3035
            4   C8y C    -0.3172   -0.0621
            5   C8y C     1.8207   -0.5000
            6   C8y C     1.1276    0.7483
            7   C8y C    -0.3345   -1.7138
            8   C1y C     1.0897   -1.7310
            9   C8y C    -1.0379   -0.4655
            10  O1a O    -0.3241    0.7690
            11  C1y C     1.8103   -1.3241
            12  C8x C     2.5414   -0.1034
            13  C8y C     1.8517    1.1483
            14  O1a O     0.4069    1.1655
            15  C8y C    -1.0448   -1.2931
            16  O2a O    -0.3379   -2.5379
            17  O1a O     1.0828   -2.5586
            18  C5x C    -1.7552   -0.0483
            19  O1a O     2.5241   -1.7379
            20  C8y C     2.5586    0.7207
            21  C5a C     1.8448    1.9793
            22  C5x C    -1.7621   -1.7069
            23  C1a C     0.3759   -2.9517
            24  C8y C    -2.4759   -0.4586
            25  O5x O    -1.7621    0.7828
            26  C1a C     3.2724    1.1448
            27  N1b N     2.5621    2.3931
            28  O5a O     1.1241    2.3897
            29  C8y C    -2.4793   -1.2897
            30  O5x O    -1.7724   -2.5345
            31  C8x C    -3.1931   -0.0483
            32  C1c C     2.5586    3.2207
            33  C8y C    -3.1931   -1.7069
            34  C8y C    -3.9138   -0.4586
            35  C6a C     3.2724    3.6379
            36  C1a C     1.8414    3.6310
            37  C8x C    -3.9138   -1.2897
            38  O1a O    -3.2000   -2.5345
            39  O2a O    -4.6345   -0.0483
            40  O6a O     3.9828    3.2241
            41  O6a O     3.2655    4.4621
            42  C1a C    -5.3517   -0.4552
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   11  19 1 #Down
            19   12  20 2
            20   13  21 1
            21   15  22 1
            22   16  23 1
            23   18  24 1
            24   18  25 2
            25   20  26 1
            26   21  27 1
            27   21  28 2
            28   22  29 1
            29   22  30 2
            30   24  31 1
            31   27  32 1
            32   29  33 1
            33   31  34 2
            34   32  35 1
            35   32  36 1
            36   33  37 2
            37   33  38 1
            38   34  39 1
            39   35  40 1
            40   35  41 2
            41   39  42 1
            42    8  11 1
            43    9  15 2
            44   13  20 1
            45   24  29 2
            46   34  37 1
///
ENTRY       C06782                      Compound
NAME        7-Hydroxylpradimicin A
FORMULA     C40H44N2O19
MASS        856.2538
DBLINKS     PubChem: 9002
            NIKKAJI: J534.409C
ATOM        61
            1   C8y C    -0.0172    1.0724
            2   C8y C    -0.6724    0.7103
            3   C8y C     0.6241    0.6897
            4   C8y C    -0.0034    1.8241
            5   C8y C    -0.6862   -0.0414
            6   C8y C    -1.3207    1.0897
            7   C1y C     0.6172   -0.0621
            8   C8x C     1.2793    1.0483
            9   C8y C     0.6517    2.1862
            10  O1a O    -0.6586    2.2034
            11  C8y C    -1.3310   -0.4138
            12  C1y C    -0.0414   -0.4276
            13  C8y C    -1.9724    0.7207
            14  O1a O    -1.3241    1.8414
            15  O2a O     1.2655   -0.4345
            16  C8y C     1.2931    1.8000
            17  C5a C     0.6483    2.9414
            18  C8y C    -1.9793   -0.0310
            19  O1a O    -1.3379   -1.1621
            20  O1a O    -0.0448   -1.1828
            21  C5x C    -2.6241    1.0966
            22  C1y C     1.9103   -0.8103
            23  C1a C     1.9414    2.1828
            24  N1b N     1.3000    3.3207
            25  O5a O    -0.0069    3.3172
            26  C5x C    -2.6310   -0.4069
            27  C8y C    -3.2793    0.7276
            28  O5x O    -2.6310    1.8552
            29  C1y C     1.9069   -1.5621
            30  O2x O     2.5621   -0.4379
            31  C1c C     1.2931    4.0690
            32  C8y C    -3.2828   -0.0276
            33  O5x O    -2.6379   -1.1586
            34  C8x C    -3.9310    1.1000
            35  C1y C     2.5552   -1.9379
            36  O1a O     1.2552   -1.9310
            37  C1y C     3.2103   -0.8172
            38  C6a C     1.9414    4.4483
            39  C1a C     0.6448    4.4448
            40  C8y C    -3.9310   -0.4069
            41  C8y C    -4.5862    0.7276
            42  C1y C     3.2069   -1.5655
            43  O2a O     2.5483   -2.6862
            44  C1a C     3.8552   -0.4345
            45  O6a O     2.5897    4.0724
            46  O6a O     1.9379    5.1966
            47  C8x C    -4.5862   -0.0276
            48  O1a O    -3.9379   -1.1586
            49  O2a O    -5.2414    1.1000
            50  N1b N     3.8517   -1.9379
            51  C1y C     1.8966   -3.0552
            52  C1a C    -5.8897    0.7310
            53  C1a C     4.4966   -1.5621
            54  C1y C     1.8966   -3.8069
            55  O2x O     1.2448   -2.6828
            56  C1y C     1.2483   -4.1828
            57  O1a O     2.5448   -4.1793
            58  C1x C     0.5966   -3.0586
            59  C1y C     0.5966   -3.8103
            60  O1a O     1.2414   -4.9310
            61  O1a O    -0.0586   -4.1759
BOND        67
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Down
            15    8  16 2
            16    9  17 1
            17   11  18 1
            18   11  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   22  15 1 #Down
            22   16  23 1
            23   17  24 1
            24   17  25 2
            25   18  26 1
            26   21  27 1
            27   21  28 2
            28   22  29 1
            29   22  30 1
            30   24  31 1
            31   26  32 1
            32   26  33 2
            33   27  34 1
            34   29  35 1
            35   29  36 1 #Up
            36   30  37 1
            37   31  38 1
            38   31  39 1
            39   32  40 1
            40   34  41 2
            41   35  42 1
            42   35  43 1 #Down
            43   37  44 1 #Down
            44   38  45 1
            45   38  46 2
            46   40  47 2
            47   40  48 1
            48   41  49 1
            49   42  50 1 #Down
            50   51  43 1 #Up
            51   49  52 1
            52   50  53 1
            53   51  54 1
            54   51  55 1
            55   54  56 1
            56   54  57 1 #Down
            57   55  58 1
            58   56  59 1
            59   56  60 1 #Up
            60   59  61 1 #Down
            61    7  12 1
            62    9  16 1
            63   13  18 2
            64   27  32 2
            65   37  42 1
            66   41  47 1
            67   58  59 1
///
ENTRY       C06783                      Compound
NAME        Pradimicin B
FORMULA     C35H36N2O14
MASS        708.2167
DBLINKS     PubChem: 9003
ATOM        51
            1   C8y C     0.1931    0.4241
            2   C8y C    -0.5241    0.0241
            3   C8y C     0.9000    0.0034
            4   C8y C     0.2069    1.2483
            5   C8y C    -0.5414   -0.8034
            6   C8y C    -1.2379    0.4414
            7   C1y C     0.8897   -0.8241
            8   C8x C     1.6207    0.4000
            9   C8y C     0.9310    1.6517
            10  O1a O    -0.5138    1.6690
            11  C8x C    -1.2552   -1.2138
            12  C1y C     0.1690   -1.2276
            13  C8y C    -1.9586    0.0379
            14  O1a O    -1.2448    1.2724
            15  O2a O     1.6035   -1.2345
            16  C8y C     1.6379    1.2241
            17  C5a C     0.9241    2.4793
            18  C8y C    -1.9655   -0.7897
            19  O1a O     0.1621   -2.0586
            20  C5x C    -2.6759    0.4517
            21  C1y C     2.3172   -1.6483
            22  C1a C     2.3517    1.6483
            23  N1b N     1.6414    2.8966
            24  O5a O     0.2034    2.8931
            25  C5x C    -2.6828   -1.2069
            26  C8y C    -3.3966    0.0414
            27  O5x O    -2.6828    1.2862
            28  C1y C     2.3138   -2.4724
            29  O2x O     3.0345   -1.2414
            30  C1c C     1.6379    3.7207
            31  C8y C    -3.4000   -0.7862
            32  O5x O    -2.6897   -2.0310
            33  C8x C    -4.1138    0.4552
            34  C1y C     3.0241   -2.8897
            35  O1a O     1.5966   -2.8828
            36  C1y C     3.7448   -1.6552
            37  C6a C     2.3517    4.1379
            38  C1a C     0.9207    4.1345
            39  C8y C    -4.1138   -1.2034
            40  C8y C    -4.8345    0.0414
            41  C1y C     3.7414   -2.4793
            42  O1a O     3.0172   -3.7103
            43  C1a C     4.4552   -1.2345
            44  O6a O     3.0621    3.7276
            45  O6a O     2.3448    4.9655
            46  C8x C    -4.8345   -0.7862
            47  O1a O    -4.1207   -2.0310
            48  O2a O    -5.5552    0.4552
            49  N1b N     4.4517   -2.8897
            50  C1a C    -6.2690    0.0483
            51  C1a C     5.1621   -2.4724
BOND        56
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Down
            15    8  16 2
            16    9  17 1
            17   11  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   21  15 1 #Down
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 1
            29   23  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   31  39 1
            39   33  40 2
            40   34  41 1
            41   34  42 1 #Down
            42   36  43 1 #Down
            43   37  44 1
            44   37  45 2
            45   39  46 2
            46   39  47 1
            47   40  48 1
            48   41  49 1 #Down
            49   48  50 1
            50   49  51 1
            51    7  12 1
            52    9  16 1
            53   13  18 2
            54   26  31 2
            55   36  41 1
            56   40  46 1
///
ENTRY       C06784                      Compound
NAME        Pradimicin A
FORMULA     C40H44N2O18
MASS        840.2589
COMMENT     Source: Actinomadura hibisca [TAX:68565]
DBLINKS     PubChem: 9004
ATOM        60
            1   C8y C    -0.6931    0.6897
            2   C8y C    -0.0414    1.0552
            3   C8y C    -0.7069   -0.0621
            4   C8y C    -1.3414    1.0690
            5   C8y C     0.6000    0.6690
            6   C8y C    -0.0276    1.8035
            7   C8x C    -1.3552   -0.4345
            8   C1y C    -0.0621   -0.4483
            9   C8y C    -1.9966    0.7000
            10  O1a O    -1.3483    1.8241
            11  C1y C     0.5931   -0.0793
            12  C8x C     1.2586    1.0310
            13  C8y C     0.6276    2.1690
            14  O1a O    -0.6828    2.1828
            15  C8y C    -2.0035   -0.0517
            16  O1a O    -0.0690   -1.2000
            17  C5x C    -2.6483    1.0793
            18  O2a O     1.2414   -0.4552
            19  C8y C     1.2724    1.7793
            20  C5a C     0.6241    2.9207
            21  C5x C    -2.6552   -0.4276
            22  C8y C    -3.3034    0.7069
            23  O5x O    -2.6552    1.8345
            24  C1y C     1.8897   -0.8310
            25  C1a C     1.9207    2.1655
            26  N1b N     1.2759    3.3000
            27  O5a O    -0.0310    3.2966
            28  C8y C    -3.3069   -0.0483
            29  O5x O    -2.6621   -1.1793
            30  C8x C    -3.9517    1.0828
            31  C1y C     1.8862   -1.5793
            32  O2x O     2.5414   -0.4586
            33  C1c C     1.2724    4.0483
            34  C8y C    -3.9517   -0.4241
            35  C8y C    -4.6069    0.7069
            36  C1y C     2.5345   -1.9586
            37  O1a O     1.2345   -1.9517
            38  C1y C     3.1862   -0.8379
            39  C6a C     1.9207    4.4276
            40  C1a C     0.6207    4.4241
            41  C8x C    -4.6069   -0.0483
            42  O1a O    -3.9586   -1.1793
            43  O2a O    -5.2621    1.0828
            44  C1y C     3.1828   -1.5862
            45  O2a O     2.5241   -2.7034
            46  C1a C     3.8310   -0.4552
            47  O6a O     2.5655    4.0552
            48  O6a O     1.9172    5.1793
            49  C1a C    -5.9138    0.7103
            50  N1b N     3.8276   -1.9586
            51  C1y C     1.8759   -3.0759
            52  C1a C     4.4759   -1.5793
            53  C1y C     1.8759   -3.8276
            54  O2x O     1.2241   -2.7000
            55  C1y C     1.2241   -4.2034
            56  O1a O     2.5207   -4.2000
            57  C1x C     0.5724   -3.0759
            58  C1y C     0.5724   -3.8276
            59  O1a O     1.2207   -4.9483
            60  O1a O    -0.0793   -4.1966
BOND        66
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   12  19 2
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 2
            23   24  18 1 #Down
            24   19  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 2
            29   22  30 1
            30   24  31 1
            31   24  32 1
            32   26  33 1
            33   28  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1 #Up
            37   32  38 1
            38   33  39 1
            39   33  40 1
            40   34  41 2
            41   34  42 1
            42   35  43 1
            43   36  44 1
            44   36  45 1 #Down
            45   38  46 1 #Down
            46   39  47 1
            47   39  48 2
            48   43  49 1
            49   44  50 1 #Down
            50   51  45 1 #Up
            51   50  52 1
            52   51  53 1
            53   51  54 1
            54   53  55 1
            55   53  56 1 #Down
            56   54  57 1
            57   55  58 1
            58   55  59 1 #Up
            59   58  60 1 #Down
            60    8  11 1
            61    9  15 2
            62   13  19 1
            63   22  28 2
            64   35  41 1
            65   38  44 1
            66   57  58 1
///
ENTRY       C06785                      Compound
NAME        Dexylosylpradimicin C
FORMULA     C34H34N2O14
MASS        694.201
DBLINKS     PubChem: 9005
            NIKKAJI: J436.946G
ATOM        50
            1   C8y C    -0.4241   -0.0241
            2   C8y C     0.2966    0.3759
            3   C8y C    -0.4379   -0.8517
            4   C8y C    -1.1345    0.3931
            5   C8y C     1.0035   -0.0483
            6   C8y C     0.3103    1.2000
            7   C8x C    -1.1517   -1.2621
            8   C1y C     0.2724   -1.2793
            9   C8y C    -1.8552   -0.0138
            10  O1a O    -1.1414    1.2241
            11  C1y C     0.9931   -0.8724
            12  C8x C     1.7241    0.3483
            13  C8y C     1.0345    1.6000
            14  O1a O    -0.4103    1.6172
            15  C8y C    -1.8621   -0.8379
            16  O1a O     0.2655   -2.1069
            17  C5x C    -2.5724    0.4034
            18  O2a O     1.7069   -1.2862
            19  C8y C     1.7414    1.1724
            20  C5a C     1.0276    2.4310
            21  C5x C    -2.5793   -1.2552
            22  C8y C    -3.2931   -0.0069
            23  O5x O    -2.5793    1.2345
            24  C1y C     2.4207   -1.6965
            25  C1a C     2.4552    1.5966
            26  N1b N     1.7448    2.8483
            27  O5a O     0.3069    2.8448
            28  C8y C    -3.2966   -0.8345
            29  O5x O    -2.5897   -2.0828
            30  C8x C    -4.0103    0.4069
            31  C1y C     2.4172   -2.5241
            32  O2x O     3.1379   -1.2897
            33  C1c C     1.7414    3.6724
            34  C8y C    -4.0103   -1.2517
            35  C8y C    -4.7310   -0.0069
            36  C1y C     3.1276   -2.9379
            37  O1a O     1.7000   -2.9310
            38  C1y C     3.8483   -1.7069
            39  C6a C     2.4552    4.0897
            40  C1a C     1.0241    4.0862
            41  C8x C    -4.7310   -0.8345
            42  O1a O    -4.0172   -2.0828
            43  O2a O    -5.4517    0.4069
            44  C1y C     3.8448   -2.5310
            45  O1a O     3.1207   -3.7621
            46  C1a C     4.5586   -1.2862
            47  O6a O     3.1655    3.6759
            48  O6a O     2.4483    4.9138
            49  C1a C    -6.1690   -0.0034
            50  N1a N     4.5552   -2.9414
BOND        55
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   12  19 2
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 2
            23   24  18 1 #Down
            24   19  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 2
            29   22  30 1
            30   24  31 1
            31   24  32 1
            32   26  33 1
            33   28  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1 #Up
            37   32  38 1
            38   33  39 1
            39   33  40 1
            40   34  41 2
            41   34  42 1
            42   35  43 1
            43   36  44 1
            44   36  45 1 #Down
            45   38  46 1 #Down
            46   39  47 1
            47   39  48 2
            48   43  49 1
            49   44  50 1 #Down
            50    8  11 1
            51    9  15 2
            52   13  19 1
            53   22  28 2
            54   35  41 1
            55   38  44 1
///
ENTRY       C06786                      Compound
NAME        Pradimicin C
FORMULA     C39H42N2O18
MASS        826.2433
DBLINKS     PubChem: 9006
            KNApSAcK: C00017595
ATOM        59
            1   C8y C     0.0345    1.0276
            2   C8y C    -0.6172    0.6621
            3   C8y C     0.6759    0.6414
            4   C8y C     0.0483    1.7759
            5   C8y C    -0.6310   -0.0897
            6   C8y C    -1.2655    1.0414
            7   C1y C     0.6690   -0.1069
            8   C8x C     1.3345    1.0035
            9   C8y C     0.7034    2.1414
            10  O1a O    -0.6069    2.1552
            11  C8x C    -1.2793   -0.4621
            12  C1y C     0.0138   -0.4759
            13  C8y C    -1.9207    0.6759
            14  O1a O    -1.2724    1.7966
            15  O2a O     1.3172   -0.4828
            16  C8y C     1.3483    1.7517
            17  C5a C     0.7000    2.8966
            18  C8y C    -1.9276   -0.0759
            19  O1a O     0.0069   -1.2276
            20  C5x C    -2.5724    1.0517
            21  C1y C     1.9655   -0.8586
            22  C1a C     1.9966    2.1379
            23  N1b N     1.3517    3.2724
            24  O5a O     0.0448    3.2690
            25  C5x C    -2.5793   -0.4552
            26  C8y C    -3.2276    0.6793
            27  O5x O    -2.5793    1.8069
            28  C1y C     1.9621   -1.6069
            29  O2x O     2.6172   -0.4862
            30  C1c C     1.3483    4.0241
            31  C8y C    -3.2310   -0.0724
            32  O5x O    -2.5862   -1.2069
            33  C8x C    -3.8759    1.0552
            34  C1y C     2.6103   -1.9862
            35  O1a O     1.3103   -1.9793
            36  C1y C     3.2621   -0.8621
            37  C6a C     1.9966    4.4034
            38  C1a C     0.6966    4.3966
            39  C8y C    -3.8759   -0.4517
            40  C8y C    -4.5310    0.6793
            41  O2a O     2.6000   -2.7310
            42  C1y C     3.2586   -1.6138
            43  C1a C     3.9069   -0.4828
            44  O6a O     2.6414    4.0276
            45  O6a O     1.9931    5.1517
            46  C8x C    -4.5310   -0.0724
            47  O1a O    -3.8828   -1.2069
            48  O2a O    -5.1862    1.0552
            49  C1y C     1.9517   -3.1034
            50  N1a N     3.9034   -1.9862
            51  C1a C    -5.8379    0.6828
            52  C1y C     1.9517   -3.8552
            53  O2x O     1.3000   -2.7276
            54  C1y C     1.3000   -4.2310
            55  O1a O     2.5966   -4.2276
            56  C1x C     0.6483   -3.1034
            57  C1y C     0.6483   -3.8552
            58  O1a O     1.2966   -4.9759
            59  O1a O    -0.0034   -4.2241
BOND        65
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Down
            15    8  16 2
            16    9  17 1
            17   11  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   21  15 1 #Down
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 1
            29   23  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   31  39 1
            39   33  40 2
            40   34  41 1 #Down
            41   34  42 1
            42   36  43 1 #Down
            43   37  44 1
            44   37  45 2
            45   39  46 2
            46   39  47 1
            47   40  48 1
            48   49  41 1 #Up
            49   42  50 1 #Down
            50   48  51 1
            51   49  52 1
            52   49  53 1
            53   52  54 1
            54   52  55 1 #Down
            55   53  56 1
            56   54  57 1
            57   54  58 1 #Up
            58   57  59 1 #Down
            59    7  12 1
            60    9  16 1
            61   13  18 2
            62   26  31 2
            63   36  42 1
            64   40  46 1
            65   56  57 1
///
ENTRY       C06787                      Compound
NAME        Dexylosylbenanomicin A
FORMULA     C34H33NO15
MASS        695.185
DBLINKS     PubChem: 9007
            NIKKAJI: J436.944K
ATOM        50
            1   C8y C    -0.4241   -0.0241
            2   C8y C     0.2966    0.3759
            3   C8y C    -0.4379   -0.8517
            4   C8y C    -1.1345    0.3931
            5   C8y C     1.0035   -0.0483
            6   C8y C     0.3103    1.2000
            7   C8x C    -1.1517   -1.2621
            8   C1y C     0.2724   -1.2793
            9   C8y C    -1.8552   -0.0138
            10  O1a O    -1.1414    1.2241
            11  C1y C     0.9931   -0.8724
            12  C8x C     1.7241    0.3483
            13  C8y C     1.0345    1.6000
            14  O1a O    -0.4103    1.6172
            15  C8y C    -1.8621   -0.8379
            16  O1a O     0.2655   -2.1069
            17  C5x C    -2.5724    0.4034
            18  O2a O     1.7069   -1.2862
            19  C8y C     1.7414    1.1724
            20  C5a C     1.0276    2.4310
            21  C5x C    -2.5793   -1.2552
            22  C8y C    -3.2931   -0.0069
            23  O5x O    -2.5793    1.2345
            24  C1y C     2.4207   -1.6965
            25  C1a C     2.4552    1.5966
            26  N1b N     1.7448    2.8483
            27  O5a O     0.3069    2.8448
            28  C8y C    -3.2966   -0.8345
            29  O5x O    -2.5897   -2.0828
            30  C8x C    -4.0103    0.4069
            31  C1y C     2.4172   -2.5241
            32  O2x O     3.1379   -1.2897
            33  C1c C     1.7414    3.6724
            34  C8y C    -4.0103   -1.2517
            35  C8y C    -4.7310   -0.0069
            36  C1y C     3.1276   -2.9379
            37  O1a O     1.7000   -2.9310
            38  C1y C     3.8483   -1.7069
            39  C6a C     2.4552    4.0897
            40  C1a C     1.0241    4.0862
            41  C8x C    -4.7310   -0.8345
            42  O1a O    -4.0172   -2.0828
            43  O2a O    -5.4517    0.4069
            44  C1y C     3.8448   -2.5310
            45  O1a O     3.1207   -3.7621
            46  C1a C     4.5586   -1.2862
            47  O6a O     3.1655    3.6759
            48  O6a O     2.4483    4.9138
            49  C1a C    -6.1690   -0.0034
            50  O1a O     4.5552   -2.9414
BOND        55
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   12  19 2
            19   13  20 1
            20   15  21 1
            21   17  22 1
            22   17  23 2
            23   24  18 1 #Down
            24   19  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 2
            29   22  30 1
            30   24  31 1
            31   24  32 1
            32   26  33 1
            33   28  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1 #Up
            37   32  38 1
            38   33  39 1
            39   33  40 1
            40   34  41 2
            41   34  42 1
            42   35  43 1
            43   36  44 1
            44   36  45 1 #Down
            45   38  46 1 #Down
            46   39  47 1
            47   39  48 2
            48   43  49 1
            49   44  50 1 #Down
            50    8  11 1
            51    9  15 2
            52   13  19 1
            53   22  28 2
            54   35  41 1
            55   38  44 1
///
ENTRY       C06788                      Compound
NAME        Benanomicin A
FORMULA     C39H41NO19
MASS        827.2273
DBLINKS     PubChem: 9008
            KNApSAcK: C00017923
ATOM        59
            1   C8y C     0.0345    1.0276
            2   C8y C    -0.6172    0.6621
            3   C8y C     0.6759    0.6414
            4   C8y C     0.0483    1.7759
            5   C8y C    -0.6310   -0.0897
            6   C8y C    -1.2655    1.0414
            7   C1y C     0.6690   -0.1069
            8   C8x C     1.3345    1.0035
            9   C8y C     0.7034    2.1414
            10  O1a O    -0.6069    2.1552
            11  C8x C    -1.2793   -0.4621
            12  C1y C     0.0138   -0.4759
            13  C8y C    -1.9207    0.6759
            14  O1a O    -1.2724    1.7966
            15  O2a O     1.3172   -0.4828
            16  C8y C     1.3483    1.7517
            17  C5a C     0.7000    2.8966
            18  C8y C    -1.9276   -0.0759
            19  O1a O     0.0069   -1.2276
            20  C5x C    -2.5724    1.0517
            21  C1y C     1.9655   -0.8586
            22  C1a C     1.9966    2.1379
            23  N1b N     1.3517    3.2724
            24  O5a O     0.0448    3.2690
            25  C5x C    -2.5793   -0.4552
            26  C8y C    -3.2276    0.6793
            27  O5x O    -2.5793    1.8069
            28  C1y C     1.9621   -1.6069
            29  O2x O     2.6172   -0.4862
            30  C1c C     1.3483    4.0241
            31  C8y C    -3.2310   -0.0724
            32  O5x O    -2.5862   -1.2069
            33  C8x C    -3.8759    1.0552
            34  C1y C     2.6103   -1.9862
            35  O1a O     1.3103   -1.9793
            36  C1y C     3.2621   -0.8621
            37  C6a C     1.9966    4.4034
            38  C1a C     0.6966    4.3966
            39  C8y C    -3.8759   -0.4517
            40  C8y C    -4.5310    0.6793
            41  O2a O     2.6000   -2.7310
            42  C1y C     3.2586   -1.6138
            43  C1a C     3.9069   -0.4828
            44  O6a O     2.6414    4.0276
            45  O6a O     1.9931    5.1517
            46  C8x C    -4.5310   -0.0724
            47  O1a O    -3.8828   -1.2069
            48  O2a O    -5.1862    1.0552
            49  C1y C     1.9517   -3.1034
            50  O1a O     3.9034   -1.9862
            51  C1a C    -5.8379    0.6828
            52  C1y C     1.9517   -3.8552
            53  O2x O     1.3000   -2.7276
            54  C1y C     1.3000   -4.2310
            55  O1a O     2.5966   -4.2276
            56  C1x C     0.6483   -3.1034
            57  C1y C     0.6483   -3.8552
            58  O1a O     1.2966   -4.9759
            59  O1a O    -0.0034   -4.2241
BOND        65
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Down
            15    8  16 2
            16    9  17 1
            17   11  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   21  15 1 #Down
            21   16  22 1
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   20  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 1
            29   23  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   28  34 1
            34   28  35 1 #Up
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   31  39 1
            39   33  40 2
            40   34  41 1 #Down
            41   34  42 1
            42   36  43 1 #Down
            43   37  44 1
            44   37  45 2
            45   39  46 2
            46   39  47 1
            47   40  48 1
            48   49  41 1 #Up
            49   42  50 1 #Down
            50   48  51 1
            51   49  52 1
            52   49  53 1
            53   52  54 1
            54   52  55 1 #Down
            55   53  56 1
            56   54  57 1
            57   54  58 1 #Up
            58   57  59 1 #Down
            59    7  12 1
            60    9  16 1
            61   13  18 2
            62   26  31 2
            63   36  42 1
            64   40  46 1
            65   56  57 1
///
ENTRY       C06789                      Compound
NAME        Tetrachloroethene;
            Perchloroethylene;
            PCE
FORMULA     C2Cl4
MASS        163.8754
REACTION    R05499 R05753
PATHWAY     ko00625  Tetrachloroethene degradation
            ko01100  Metabolic pathways
ENZYME      1.97.1.8
DBLINKS     CAS: 127-18-4
            PubChem: 9009
            ChEBI: 17300
            3DMET: B01051
            NIKKAJI: J3.261A
ATOM        6
            1   C2c C    28.1388  -16.9517
            2   C2c C    29.5529  -16.9517
            3   X   Cl   27.4259  -18.1088
            4   X   Cl   27.4318  -15.7304
            5   X   Cl   30.2482  -18.1730
            6   X   Cl   30.2482  -15.7246
BOND        5
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
///
ENTRY       C06790                      Compound
NAME        Trichloroethene;
            Trichloroethylene;
            TCE
FORMULA     C2HCl3
MASS        129.9144
REMARK
REACTION    R05499 R05500 R05501 R05753 R07098 R07099 R07100 R09141
            R09146 R09147 R09151 R09152
PATHWAY     ko00625  Tetrachloroethene degradation
            ko00980  Metabolism of xenobiotics by cytochrome P450
            ko01100  Metabolic pathways
ENZYME      1.14.12.11      1.14.13.-       1.14.14.1       1.14.-.-
            1.97.1.8        2.5.1.18
DBLINKS     CAS: 79-01-6
            PubChem: 9010
            ChEBI: 16602
            3DMET: B01052
            NIKKAJI: J4.408C
ATOM        5
            1   C2c C    28.1347  -16.9870
            2   C2b C    29.5505  -16.9870
            3   X   Cl   27.4239  -18.1464
            4   X   Cl   27.4296  -15.7634
            5   X   Cl   30.2555  -18.2105
BOND        4
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
///
ENTRY       C06791                      Compound
NAME        trans-1,2-Dichloroethene;
            trans-Acetylene dichloride
FORMULA     C2H2Cl2
MASS        95.9534
REACTION    R05500 R05502
PATHWAY     ko00625  Tetrachloroethene degradation
            ko01100  Metabolic pathways
ENZYME      1.97.1.8        1.97.1.-
DBLINKS     CAS: 540-59-0
            PubChem: 9011
            ChEBI: 29027
            3DMET: B01053
            NIKKAJI: J3.642K
ATOM        4
            1   C2b C    28.1386  -16.9400
            2   C2b C    29.5414  -16.9400
            3   X   Cl   27.4371  -15.7300
            4   X   Cl   30.2429  -18.1500
BOND        3
            1     1   2 2
            2     1   3 1
            3     2   4 1
///
ENTRY       C06792                      Compound
NAME        cis-1,2-Dichloroethene;
            cis-Acetylene dichloride
FORMULA     C2H2Cl2
MASS        95.9534
REACTION    R05501 R05503
PATHWAY     ko00625  Tetrachloroethene degradation
            ko01100  Metabolic pathways
ENZYME      1.97.1.8        1.97.1.-
DBLINKS     CAS: 156-59-2
            PubChem: 9012
            ChEBI: 28805
            3DMET: B01054
            NIKKAJI: J2.558E
ATOM        4
            1   C2b C    28.1325  -16.3436
            2   C2b C    29.5534  -16.3436
            3   X   Cl   27.4191  -17.5072
            4   X   Cl   30.2551  -17.5715
BOND        3
            1     1   2 2
            2     1   3 1
            3     2   4 1
///
ENTRY       C06793                      Compound
NAME        Vinyl chloride;
            Chloroethylene
FORMULA     C2H3Cl
MASS        61.9923
REACTION    R05498 R05502 R05503
PATHWAY     ko00625  Tetrachloroethene degradation
            ko01100  Metabolic pathways
ENZYME      1.97.1.-
DBLINKS     CAS: 75-01-4
            PubChem: 9013
            ChEBI: 28509
            3DMET: B01055
            NIKKAJI: J2.387F
ATOM        3
            1   C2b C    29.2136  -16.3269
            2   C2a C    27.8115  -16.3269
            3   X   Cl   29.9147  -17.5363
BOND        2
            1     1   2 2
            2     1   3 1
///
ENTRY       C06799                      Compound
NAME        Granaticin
FORMULA     C22H20O10
MASS        444.1056
DBLINKS     CAS: 19879-06-2
            PubChem: 9018
            ChEBI: 5533
            KNApSAcK: C00018030
            NIKKAJI: J54.000E
ATOM        32
            1   C8y C    30.1700  -23.4500
            2   C8y C    30.1700  -22.1900
            3   C1z C    28.9800  -24.1500
            4   C8y C    31.2900  -24.1500
            5   C1y C    28.9800  -21.5600
            6   C8y C    31.2900  -21.5600
            7   C1y C    27.8600  -23.4500
            8   C1y C    26.2500  -24.1500
            9   O1a O    29.0500  -25.4800
            10  C8y C    32.4100  -23.4500
            11  O1a O    31.2900  -25.4800
            12  C1x C    27.8600  -22.1900
            13  O2x O    26.2500  -21.5600
            14  C8y C    32.4100  -22.1900
            15  O1a O    31.2900  -20.3000
            16  O1a O    28.9800  -22.8200
            17  C1a C    25.3400  -25.0600
            18  C5x C    33.5300  -24.1500
            19  C5x C    33.5300  -21.5600
            20  C2y C    34.7200  -23.4500
            21  O5x O    33.5300  -25.4800
            22  C2y C    34.7200  -22.1900
            23  O5x O    33.5300  -20.3000
            24  C1y C    35.8400  -24.1500
            25  C1y C    35.8400  -21.5600
            26  O2x O    36.9600  -23.4500
            27  C1a C    35.8400  -25.4800
            28  C1y C    36.9600  -22.1900
            29  O7x O    36.1200  -20.2300
            30  C1x C    37.9400  -21.2800
            31  C7x C    37.5900  -20.2300
            32  O6a O    38.2200  -19.1800
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 1 #Down
            16    8  17 1 #Up
            17   10  18 1
            18   14  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 1 #Up
            27   25  28 1
            28   25  29 1
            29   28  30 1
            30   29  31 1
            31   31  32 2
            32    7  12 1
            33    8  13 1
            34   10  14 2
            35   20  22 2
            36   26  28 1
            37   30  31 1
///
ENTRY       C06800                      Compound
NAME        Aflatoxin B1
FORMULA     C17H12O6
MASS        312.0634
REMARK
COMMENT     Source: Aspergillus flavus [TAX:5059], Aspergillus parasiticus
            [TAX:5067]
DBLINKS     CAS: 1162-65-8
            PubChem: 9019
            ChEBI: 2504
            LIPIDMAPS: LMPK10000006
            KNApSAcK: C00000546
            3DMET: B05231
            NIKKAJI: J5.139J
ATOM        23
            1   C8y C    27.6870  -17.9738
            2   C8y C    28.8974  -17.2779
            3   C1y C    26.3597  -17.5294
            4   C8y C    27.7512  -19.3773
            5   C8y C    30.1021  -17.9796
            6   O7x O    28.9034  -15.8804
            7   C1y C    25.5293  -18.6696
            8   C2x C    25.5350  -16.3834
            9   C8x C    28.8974  -20.0731
            10  O2x O    26.3480  -19.8041
            11  C8y C    31.3184  -17.2896
            12  C8y C    30.1021  -19.3773
            13  C8y C    30.1196  -15.1904
            14  O2x O    24.1901  -18.2253
            15  C2x C    24.1960  -16.8160
            16  C8y C    31.3241  -15.8921
            17  C1x C    32.6399  -17.7283
            18  O2a O    31.3184  -20.0731
            19  O6a O    30.1079  -13.7869
            20  C5x C    32.6516  -15.4710
            21  C1x C    33.4644  -16.5996
            22  C1a C    32.5229  -19.3596
            23  O5x O    33.0901  -14.1378
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 2
            23    7  10 1
            24    9  12 2
            25   13  16 1
            26   14  15 1
            27   20  21 1
///
ENTRY       C06801                      Compound
NAME        Tetracenomycin C
FORMULA     C23H20O11
MASS        472.1006
REACTION    R06704
PATHWAY     ko01057  Biosynthesis of type II polyketide products
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-
DBLINKS     CAS: 71135-22-3
            PubChem: 9020
            ChEBI: 9470
            3DMET: B02096
            NIKKAJI: J479.691H
ATOM        34
            1   C2y C     5.6667   -5.0208
            2   C2x C     5.6667   -5.8500
            3   C5x C     6.3870   -6.2667
            4   C1y C     6.3870   -4.6083
            5   C1z C     7.1032   -5.0208
            6   C1z C     7.0997   -5.8500
            7   C5x C     7.8166   -6.2697
            8   C5x C     7.8236   -4.6114
            9   C8y C     8.5404   -5.0269
            10  C8y C     8.5330   -5.8539
            11  C8y C     9.2460   -6.2760
            12  C8x C     9.2609   -4.6219
            13  C8y C     9.9698   -5.0398
            14  C8y C     9.9579   -5.8666
            15  C8y C    10.6686   -6.2924
            16  C8x C    10.6923   -4.6388
            17  C8y C    11.4029   -5.0604
            18  C8y C    11.3872   -5.8829
            19  C7a C    12.0923   -6.3098
            20  O7a O    12.8130   -5.9142
            21  O2a O    12.1236   -4.6647
            22  O5x O     6.3889   -7.0958
            23  O1a O     6.3880   -3.7792
            24  O1a O     7.0958   -4.1917
            25  O1a O     7.0917   -6.6750
            26  O2a O     4.9482   -4.6079
            27  O5x O     7.8271   -3.7823
            28  O5x O     7.8150   -7.0988
            29  O1a O     9.2398   -7.1051
            30  C1a C    10.6595   -7.1214
            31  O6a O    12.0765   -7.1388
            32  C1a C    13.5236   -6.3403
            33  C1a C     4.2335   -5.0201
            34  C1a C    12.1393   -3.8357
BOND        37
            1    16  13 1
            2     7  10 1
            3     9   8 1
            4     8   5 1
            5     5   4 1
            6     4   1 1
            7    17  18 1
            8    18  19 1
            9    19  20 1
            10   21  17 1
            11    1   2 2
            12    3  22 2
            13    9  10 2
            14    4  23 1 #Up
            15   10  11 1
            16    5  24 1 #Up
            17   11  14 2
            18    6  25 1 #Up
            19   13  12 2
            20    1  26 1
            21   12   9 1
            22    2   3 1
            23    8  27 2
            24    3   6 1
            25    7  28 2
            26    5   6 1
            27   11  29 1
            28    6   7 1
            29   15  30 1
            30   13  14 1
            31   14  15 1
            32   19  31 2
            33   20  32 1
            34   15  18 2
            35   26  33 1
            36   17  16 2
            37   21  34 1
///
ENTRY       C06802                      Compound
NAME        Acarbose
FORMULA     C25H43NO18
MASS        645.248
REMARK      Same as: D00216
COMMENT     Source: Actinoplanes [TAX:1865]
            alpha-glucosidase inhibitor
DBLINKS     CAS: 56180-94-0
            PubChem: 9021
            ChEBI: 2376
            KNApSAcK: C00016021
            NIKKAJI: J33.395F
ATOM        44
            1   C1y C    19.3200  -15.6100
            2   C1y C    19.3200  -17.0100
            3   C1y C    20.5800  -17.7100
            4   C1y C    21.7700  -17.0100
            5   C2x C    21.7700  -15.6100
            6   C2y C    20.5800  -14.9100
            7   C1b C    20.5800  -13.5100
            8   O1a O    21.7700  -12.8100
            9   O1a O    18.1300  -17.7100
            10  O1a O    20.5800  -19.1100
            11  O1a O    18.1300  -14.9100
            12  N1b N    23.0300  -17.7100
            13  C1y C    24.2200  -17.0100
            14  C1y C    25.4100  -17.7100
            15  C1y C    26.6000  -17.0100
            16  C1y C    26.6000  -15.6100
            17  O2x O    25.4100  -14.9100
            18  C1y C    24.2200  -15.6100
            19  O2a O    27.8600  -14.9100
            20  O1a O    25.4100  -19.1100
            21  O1a O    27.7900  -17.7100
            22  C1a C    22.9600  -14.9100
            23  C1y C    29.0500  -12.8100
            24  C1y C    29.0500  -14.2100
            25  C1y C    30.2400  -14.9100
            26  C1y C    31.5000  -14.2100
            27  C1y C    31.5000  -12.8100
            28  O2x O    30.2400  -12.1100
            29  C1b C    27.8600  -12.1100
            30  O1a O    30.2400  -16.3100
            31  O1a O    32.6900  -14.9100
            32  O2a O    32.6900  -12.1100
            33  O1a O    26.6700  -12.8100
            34  C1y C    33.8800  -10.0100
            35  C1y C    33.8800  -11.4100
            36  C1y C    35.0700  -12.1100
            37  C1y C    36.3300  -11.4100
            38  C1y C    36.3300  -10.0100
            39  O2x O    35.0700   -9.3100
            40  C1b C    32.6900   -9.3100
            41  O1a O    35.0700  -13.5100
            42  O1a O    37.5200   -9.3100
            43  O1a O    37.5200  -12.1100
            44  O1a O    31.5000  -10.0100
BOND        47
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   9 1 #Up
            10    3  10 1 #Down
            11    1  11 1 #Down
            12    4  12 1 #Down
            13   13  12 1 #Down
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   16  19 1 #Down
            21   14  20 1 #Up
            22   15  21 1 #Down
            23   18  22 1 #Up
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   23  28 1
            30   23  29 1 #Up
            31   25  30 1 #Up
            32   24  19 1 #Down
            33   26  31 1 #Down
            34   27  32 1 #Down
            35   29  33 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   38  39 1
            41   34  39 1
            42   34  40 1 #Up
            43   36  41 1 #Up
            44   38  42 1 #Either
            45   37  43 1 #Down
            46   35  32 1 #Down
            47   40  44 1
///
ENTRY       C06803                      Compound
NAME        Acebutolol
FORMULA     C18H28N2O4
MASS        336.2049
REMARK      Same as: D02338
DBLINKS     CAS: 37517-30-9
            PubChem: 9022
            ChEBI: 2379
            NIKKAJI: J252.821E
ATOM        24
            1   C8y C    20.9300  -14.8400
            2   C8y C    19.7400  -15.5400
            3   C8x C    22.1200  -15.4700
            4   O2a O    20.9300  -13.4400
            5   C8x C    19.7400  -16.9400
            6   C5a C    18.5500  -14.8400
            7   C8x C    22.1200  -16.8700
            8   C1b C    22.1200  -12.6700
            9   C8y C    20.9300  -17.6400
            10  C1a C    17.2900  -15.5400
            11  O5a O    18.5500  -13.4400
            12  C1c C    23.3100  -13.3700
            13  N1b N    20.9300  -19.0400
            14  C1b C    24.5000  -12.6700
            15  O1a O    23.3100  -14.7700
            16  C5a C    19.7400  -19.7400
            17  N1b N    25.7600  -13.3700
            18  C1b C    18.5500  -19.0400
            19  O5a O    19.7400  -21.1400
            20  C1c C    26.9500  -12.6000
            21  C1b C    17.3600  -19.7400
            22  C1a C    28.1400  -13.3000
            23  C1a C    26.9500  -11.2000
            24  C1a C    16.1000  -19.1100
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24    7   9 2
///
ENTRY       C06804                      Compound
NAME        Acetaminophen
FORMULA     C8H9NO2
MASS        151.0633
REMARK      Same as: D00217
DBLINKS     CAS: 103-90-2
            PubChem: 9023
            ChEBI: 46195
            PDB-CCD: TYL
            NIKKAJI: J4.025H
ATOM        11
            1   C8y C    21.1806  -16.6437
            2   C8x C    21.1806  -18.0466
            3   C8x C    19.9699  -15.9511
            4   N1b N    22.3914  -15.9511
            5   C8x C    19.9699  -18.7509
            6   C8x C    18.7534  -16.6437
            7   C5a C    23.6080  -16.6496
            8   C8y C    18.7534  -18.0466
            9   C1a C    24.8186  -15.9511
            10  O5a O    23.6020  -18.0466
            11  O1a O    17.5425  -18.7509
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    6   8 2
///
ENTRY       C06805                      Compound
NAME        Acetazolamide
FORMULA     C4H6N4O3S2
MASS        221.9881
REMARK      Same as: D00218
DBLINKS     CAS: 59-66-5
            PubChem: 9024
            ChEBI: 27690
            PDB-CCD: AZM
            NIKKAJI: J1.395A
ATOM        13
            1   C8y C    19.6602  -17.3655
            2   S2x S    20.7952  -16.5406
            3   N5x N    20.0991  -18.6934
            4   S4a S    18.2620  -17.3595
            5   C8y C    21.9303  -17.3655
            6   N5x N    21.4973  -18.6934
            7   N1a N    18.2503  -18.7579
            8   O3c O    18.2503  -15.9613
            9   O3c O    16.8579  -17.3595
            10  N1b N    23.1354  -16.6517
            11  C5a C    24.3464  -17.3538
            12  C1a C    25.5574  -16.6459
            13  O5a O    24.3464  -18.7519
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13    5   6 2
///
ENTRY       C06806                      Compound
NAME        Acetohexamide
FORMULA     C15H20N2O4S
MASS        324.1144
REMARK      Same as: D00219
DBLINKS     CAS: 968-81-0
            PubChem: 9025
            ChEBI: 28052
            NIKKAJI: J3.355C
ATOM        22
            1   C8x C    23.1211  -17.8252
            2   C8y C    23.1211  -19.2313
            3   C8x C    24.3387  -19.9343
            4   C8x C    25.5564  -19.2313
            5   C8y C    25.5564  -17.8252
            6   C8x C    24.3387  -17.1222
            7   S4a S    26.7928  -17.1112
            8   N1b N    28.0032  -17.8099
            9   C5a C    21.9034  -19.9343
            10  C1a C    20.7028  -19.2409
            11  O5a O    21.9033  -21.3401
            12  C5a C    29.1906  -17.1241
            13  N1b N    30.3897  -17.8164
            14  O5a O    29.1906  -15.7164
            15  C1y C    31.5828  -17.1274
            16  C1x C    32.7790  -17.8181
            17  C1x C    33.9967  -17.1151
            18  C1x C    33.9967  -15.7091
            19  C1x C    32.8005  -15.0184
            20  C1x C    31.5829  -15.7214
            21  O3c O    27.7871  -16.1169
            22  O3c O    25.7987  -16.1169
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    9  11 2
            12    8  12 1
            13   12  13 1
            14   12  14 2
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   15  20 1
            22    7  21 2
            23    7  22 2
///
ENTRY       C06807                      Compound
NAME        Acetophenazine
FORMULA     C23H29N3O2S
MASS        411.198
REMARK
DBLINKS     CAS: 2751-68-0
            PubChem: 9026
            ChEBI: 2401
            NIKKAJI: J7.905G
ATOM        29
            1   C8y C    20.2064  -19.8627
            2   N1y N    19.0103  -19.1917
            3   C8y C    20.2531  -21.2687
            4   C8x C    21.4025  -19.1275
            5   C8y C    17.8143  -19.9094
            6   S2x S    19.0511  -21.9806
            7   C8x C    21.4842  -21.9281
            8   C8x C    22.6276  -19.7926
            9   C8y C    17.7619  -21.3038
            10  C8x C    16.5832  -19.2267
            11  C8y C    22.6043  -21.1929
            12  C8x C    16.6299  -22.0273
            13  C8x C    15.3814  -19.9444
            14  C5a C    23.8414  -21.8523
            15  C8x C    15.4047  -21.3505
            16  C1a C    25.0374  -21.1171
            17  O5a O    23.8879  -23.2524
            18  C1b C    19.0595  -17.7809
            19  C1b C    20.2474  -17.0714
            20  C1b C    20.2300  -15.6800
            21  N1y N    21.4336  -14.9649
            22  C1x C    22.6507  -15.6475
            23  C1x C    23.8543  -14.9324
            24  N1y N    23.8368  -13.5325
            25  C1x C    22.6197  -12.8499
            26  C1x C    21.4161  -13.5650
            27  C1b C    25.0824  -12.8100
            28  C1b C    26.2949  -13.5100
            29  O1a O    27.5073  -12.8100
BOND        32
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16   14  17 2
            17    6   9 1
            18    8  11 1
            19   13  15 1
            20    2  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   28  29 1
///
ENTRY       C06808                      Compound
NAME        Acetohydroxamic acid
FORMULA     C2H5NO2
MASS        75.032
REMARK      Same as: D00220
DBLINKS     CAS: 546-88-3
            PubChem: 9027
            ChEBI: 27777
            PDB-CCD: HAE
            NIKKAJI: J23.285H
ATOM        5
            1   C5a C    26.9500  -21.4900
            2   N1b N    28.1400  -22.1900
            3   C1a C    25.7600  -22.1900
            4   O5a O    26.9500  -20.0900
            5   O1b O    29.4000  -21.4900
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C06809                      Compound
NAME        Acetylcysteine
FORMULA     C5H9NO3S
MASS        163.0303
REMARK      Same as: D00221
DBLINKS     CAS: 616-91-1
            PubChem: 9028
            ChEBI: 28939
            NIKKAJI: J3.309J
ATOM        10
            1   C1c C    20.6386  -17.3659
            2   N1b N    21.8510  -16.6605
            3   C6a C    19.4319  -16.6605
            4   C1b C    20.6328  -18.7650
            5   C5a C    23.0636  -17.3659
            6   O6a O    18.2136  -17.3543
            7   O6a O    19.4262  -15.2557
            8   S1a S    19.4203  -19.4528
            9   C1a C    24.2702  -16.6605
            10  O5a O    23.0519  -18.7650
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
///
ENTRY       C06810                      Compound
NAME        Acyclovir;
            Aciclovir
FORMULA     C8H11N5O3
MASS        225.0862
REMARK      Same as: D00222
DBLINKS     CAS: 59277-89-3
            PubChem: 9029
            PDB-CCD: AC2
            NIKKAJI: J11.247J
ATOM        16
            1   N4y N    23.8700  -17.9200
            2   C8y C    25.1300  -17.4300
            3   C8y C    25.1300  -16.0300
            4   N5x N    23.8000  -15.6800
            5   C8x C    23.0300  -16.8000
            6   N5x N    26.3900  -18.1300
            7   C8y C    27.5800  -17.4300
            8   N4x N    27.5800  -16.0300
            9   C8y C    26.3200  -15.3300
            10  O5x O    26.3200  -13.9300
            11  N1a N    28.8400  -18.0600
            12  C1b C    23.8700  -19.3200
            13  O2a O    22.6100  -20.0200
            14  C1b C    21.4200  -19.3200
            15  C1b C    20.1600  -20.0200
            16  O1a O    18.9700  -19.3200
BOND        17
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     1   5 1
            6     2   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 1
            10    3   9 1
            11    9  10 2
            12    7  11 1
            13    1  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
///
ENTRY       C06812                      Compound
NAME        Lincomycin
FORMULA     C18H34N2O6S
MASS        406.2138
REMARK      Same as: D00223
COMMENT     Source: Streptomyces lincolnensis [TAX:1915]
DBLINKS     CAS: 154-21-2
            PubChem: 9031
            ChEBI: 6472
            NIKKAJI: J22.137F
ATOM        27
            1   C1y C    37.3927  -17.7169
            2   C1c C    36.1929  -17.0213
            3   O2x O    38.6098  -17.0213
            4   C1y C    37.3927  -19.1079
            5   N1b N    34.9873  -17.7169
            6   C1c C    36.1813  -15.3522
            7   C1y C    39.8096  -17.7169
            8   C1y C    38.6098  -19.8035
            9   O1a O    36.1929  -19.8092
            10  C5a C    33.7761  -17.0272
            11  C1a C    37.3754  -14.6450
            12  O1a O    34.9698  -14.6625
            13  C1y C    39.8096  -19.1079
            14  S2a S    41.0211  -17.0213
            15  O1a O    38.6098  -21.2062
            16  C1y C    32.5646  -17.7169
            17  O5a O    33.7761  -15.6361
            18  O1a O    41.0211  -19.8035
            19  C1a C    42.2267  -17.7169
            20  C1x C    32.9935  -19.0327
            21  N1y N    31.1851  -17.7169
            22  C1y C    31.8747  -19.8440
            23  C1x C    30.7620  -19.0327
            24  C1a C    30.3678  -16.5982
            25  C1b C    31.8747  -21.2294
            26  C1b C    30.6693  -21.9134
            27  C1a C    29.4637  -21.2178
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    7  14 1 #Down
            14    8  15 1 #Up
            15   16  10 1 #Down
            16   10  17 2
            17   13  18 1 #Down
            18   14  19 1
            19   16  20 1
            20   16  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   22  25 1 #Up
            25   25  26 1
            26   26  27 1
            27    8  13 1
            28   22  23 1
///
ENTRY       C06813                      Compound
NAME        Nitrobenzene;
            Nitrobenzol
FORMULA     C6H5NO2
MASS        123.032
REACTION    R05401 R07706
PATHWAY     ko00626  Naphthalene and anthracene degradation
ENZYME      1.7.1.-         1.14.-.-
DBLINKS     CAS: 98-95-3
            PubChem: 9032
            ChEBI: 27798
            PDB-CCD: NBZ
            3DMET: B01056
            NIKKAJI: J3.989F
ATOM        9
            1   C8y C    28.8761  -16.6074
            2   C8x C    27.6601  -17.3032
            3   C8x C    30.0863  -17.3032
            4   N2b N    28.8761  -15.2102 #+
            5   C8x C    27.6601  -18.7063
            6   C8x C    30.0863  -18.7063
            7   O3a O    30.4421  -14.4386 #-
            8   O3a O    27.6659  -14.5086
            9   C8x C    28.8761  -19.4020
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 2
///
ENTRY       C06814                      Compound
NAME        D-Xylose-5-phosphate
FORMULA     C5H11O8P
MASS        230.0192
DBLINKS     PubChem: 9033
            ChEBI: 37492
            NIKKAJI: J2.764.070B
ATOM        14
            1   C1c C     0.9069   -0.3517
            2   C1c C     0.1931    0.0552
            3   C1c C     1.6172    0.0621
            4   O1a O     0.9069   -1.1759
            5   C1b C    -0.5172   -0.3552
            6   O1a O     0.1931    0.8828
            7   C4a C     2.3310   -0.3483
            8   O1a O     1.6172    0.8862
            9   O2b O    -1.2310    0.0517
            10  O4a O     3.0448    0.0655
            11  P1b P    -2.0552    0.0552
            12  O1c O    -2.8828    0.0552
            13  O1c O    -2.0621   -0.7690
            14  O1c O    -2.0621    0.8828
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 2
///
ENTRY       C06816            Obsolete  Compound
NAME        Transferred to D00224
///
ENTRY       C06817                      Compound
NAME        Alprazolam
FORMULA     C17H13ClN4
MASS        308.0829
REMARK      Same as: D00225
DBLINKS     CAS: 28981-97-7
            PubChem: 9035
            ChEBI: 2611
            NIKKAJI: J9.279G
ATOM        22
            1   C2y C    27.8918  -16.7954
            2   C8y C    27.0400  -15.7011
            3   C8y C    27.3569  -14.3464
            4   N4y N    28.6052  -13.7555
            5   N2x N    29.2915  -16.8031
            6   C8y C    29.8607  -14.3595
            7   C1x C    30.1627  -15.7185
            8   C8x C    26.3425  -13.3948
            9   C8x C    25.0114  -13.7976
            10  C8y C    24.6944  -15.1523
            11  C8x C    25.7088  -16.1037
            12  C8y C    27.2653  -18.0670
            13  C8x C    25.8478  -18.0902
            14  C8x C    25.2326  -19.4073
            15  C8x C    26.0054  -20.5636
            16  C8x C    27.4249  -20.6102
            17  C8x C    28.0380  -19.2235
            18  N5x N    30.8232  -13.3521
            19  N5x N    30.1625  -12.1254
            20  C8y C    28.7916  -12.3747
            21  C1a C    27.7850  -11.4129
            22  X   Cl   23.3525  -15.5583
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20    6  18 2
            21   18  19 1
            22   19  20 2
            23    4  20 1
            24   20  21 1
            25   10  22 1
///
ENTRY       C06818                      Compound
NAME        Amantadine
FORMULA     C10H17N
MASS        151.1361
REMARK      Same as: D07441
DBLINKS     CAS: 768-94-5
            PubChem: 9036
            ChEBI: 2618
            NIKKAJI: J6.971J
ATOM        11
            1   C1z C    26.1043  -16.1172
            2   C1x C    25.0598  -16.7182
            3   C1x C    25.4859  -17.5816
            4   C1x C    27.1485  -16.7182
            5   N1a N    26.1100  -14.9038
            6   C1y C    25.0598  -17.9200
            7   C1y C    25.4859  -18.6959
            8   C1y C    27.1485  -17.9200
            9   C1x C    23.7763  -19.1628
            10  C1x C    26.1043  -18.5268
            11  C1x C    26.6410  -19.7695
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7   9 1
            12    8  10 1
            13    8  11 1
///
ENTRY       C06819                      Compound
NAME        Amifostine
FORMULA     C5H15N2O3PS
MASS        214.0541
REMARK
DBLINKS     CAS: 20537-88-6
            PubChem: 9037
            ChEBI: 2636
            NIKKAJI: J23.675F
ATOM        12
            1   S2a S    22.6989  -17.4312
            2   C1b C    23.9007  -18.1252
            3   P1b P    21.3164  -17.4136
            4   C1b C    25.0964  -17.4312
            5   O1c O    19.9337  -17.4136
            6   N1b N    26.2865  -18.1252
            7   C1b C    27.4941  -17.4312
            8   C1b C    28.6900  -18.1252
            9   C1b C    29.8799  -17.4312
            10  N1a N    31.0816  -18.1252
            11  O1c O    21.3256  -16.0302
            12  O1c O    21.3164  -18.8136
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    3  11 2
            11    3  12 1
///
ENTRY       C06820                      Compound
NAME        Amikacin
FORMULA     C22H43N5O13
MASS        585.2857
REMARK      Same as: D02543
DBLINKS     CAS: 37517-28-5
            PubChem: 9038
            ChEBI: 2637
            NIKKAJI: J19.345C
ATOM        40
            1   C1y C    20.6561  -20.1010
            2   C1y C    20.6561  -21.5019
            3   C1y C    21.8469  -22.2024
            4   C1y C    23.1077  -21.5019
            5   C1y C    23.1077  -20.1010
            6   O2x O    21.8469  -19.4006
            7   O2a O    24.2985  -19.4006
            8   C1y C    25.4893  -18.7001
            9   C1y C    26.6800  -19.4006
            10  C1x C    27.9409  -18.7001
            11  C1y C    27.9409  -17.2992
            12  C1y C    26.6800  -16.5988
            13  C1y C    25.4893  -17.2992
            14  O2a O    26.6800  -15.1978
            15  C1y C    27.8708  -14.4974
            16  C1b C    19.4653  -19.4006
            17  O1a O    18.2746  -20.1010
            18  O1a O    19.4653  -22.2024
            19  N1a N    21.8469  -23.6033
            20  O1a O    24.2985  -22.2024
            21  N1b N    26.6800  -20.8015
            22  C5a C    27.8708  -21.5019
            23  C1c C    29.1316  -20.8015
            24  C1b C    30.3224  -21.5019
            25  C1b C    31.5132  -20.8015
            26  N1a N    32.7740  -21.5019
            27  O2x O    29.1316  -15.1978
            28  C1y C    30.3224  -14.4974
            29  C1y C    30.3224  -13.0965
            30  C1y C    29.0616  -12.3960
            31  C1y C    27.8708  -13.0965
            32  C1b C    31.5832  -15.1978
            33  N1a N    31.5832  -16.5988
            34  O1a O    31.5132  -12.3260
            35  O1a O    29.0616  -10.9951
            36  O1a O    26.6800  -12.3960
            37  O5a O    27.8708  -22.9029
            38  O1a O    29.1316  -19.4006
            39  N1a N    29.0616  -16.5988
            40  O1a O    24.2985  -16.5988
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   12  14 1 #Down
            16   15  14 1 #Down
            17    1  16 1 #Up
            18   16  17 1
            19    2  18 1 #Down
            20    3  19 1 #Up
            21    4  20 1 #Down
            22    9  21 1 #Up
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   15  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   15  31 1
            34   28  32 1 #Up
            35   32  33 1
            36   29  34 1 #Down
            37   30  35 1 #Up
            38   31  36 1 #Down
            39   22  37 2
            40   23  38 1 #Up
            41   11  39 1 #Up
            42   13  40 1 #Up
///
ENTRY       C06821                      Compound
NAME        Amiloride
FORMULA     C6H8ClN7O
MASS        229.0479
REMARK      Same as: D07447
DBLINKS     CAS: 2609-46-3
            PubChem: 9039
            ChEBI: 2639
            PDB-CCD: AMR
            NIKKAJI: J9.514A
ATOM        15
            1   C8y C    15.2600   -7.6300
            2   C8y C    15.2600   -9.0300
            3   N5x N    16.4724   -9.7300
            4   C8y C    17.6849   -9.0300
            5   C8y C    17.6849   -7.6300
            6   N5x N    16.4724   -6.9300
            7   C5a C    18.8973   -9.7300
            8   N1b N    20.1097   -9.0300
            9   N1a N    18.8973   -6.9300
            10  C2c C    21.3222   -9.7300
            11  N1a N    22.5346   -9.0300
            12  N1a N    14.0476   -6.9300
            13  X   Cl   14.0476   -9.7300
            14  N2a N    21.3222  -11.1297
            15  O5a O    18.8973  -11.1300
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     5   9 1
            10    8  10 1
            11   10  11 1
            12    1  12 1
            13    2  13 1
            14   10  14 2
            15    7  15 2
///
ENTRY       C06822            Obsolete  Compound
NAME        Transferred to D00227
///
ENTRY       C06823                      Compound
NAME        Amiodarone
FORMULA     C25H29I2NO3
MASS        645.0237
REMARK      Same as: D02910
DBLINKS     CAS: 1951-25-3
            PubChem: 9041
            ChEBI: 2663
            NIKKAJI: J7.829H
ATOM        31
            1   C8x C    13.8088  -15.2493
            2   C8x C    13.8088  -16.6208
            3   C8x C    14.9966  -17.3066
            4   C8y C    16.1844  -16.6208
            5   C8y C    16.1844  -15.2493
            6   C8x C    14.9966  -14.5635
            7   O2x O    17.3722  -17.3066
            8   C8y C    18.5600  -16.6208
            9   C8y C    18.5600  -15.2493
            10  C1b C    19.7479  -17.3066
            11  C8x C    20.9356  -16.6208
            12  C8y C    20.9356  -15.2493
            13  C5a C    19.7479  -14.5635
            14  C8y C    22.1234  -17.3066
            15  C8y C    23.3113  -16.6208
            16  C8y C    23.3113  -15.2493
            17  C8x C    22.1234  -14.5635
            18  O5a O    19.7479  -13.1922
            19  C1b C    19.7479  -18.6779
            20  C1b C    20.9560  -19.3757
            21  C1a C    20.9557  -20.7354
            22  X   I    22.1234  -18.6781
            23  X   I    24.5213  -14.5504
            24  O2a O    24.5213  -17.3197
            25  C1b C    25.7041  -16.6371
            26  C1b C    26.8613  -17.3055
            27  N1c N    28.0316  -16.6298
            28  C1b C    29.1951  -17.3018
            29  C1b C    28.0320  -15.2496
            30  C1a C    29.1992  -14.5757
            31  C1a C    30.3622  -16.6280
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   13  18 2
            21   10  19 1
            22   19  20 1
            23   20  21 1
            24   14  22 1
            25   16  23 1
            26   15  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
            32   29  30 1
            33   28  31 1
///
ENTRY       C06824                      Compound
NAME        Amitriptyline
FORMULA     C20H23N
MASS        277.1831
REMARK      Same as: D07448
DBLINKS     CAS: 50-48-6
            PubChem: 9042
            ChEBI: 2666
            NIKKAJI: J4.103C
ATOM        21
            1   C1x C    22.3052  -18.3173
            2   C8y C    21.4608  -17.2047
            3   C8y C    21.7969  -15.8442
            4   C2y C    23.0614  -15.2645
            5   C1x C    23.7148  -18.3426
            6   C8y C    24.3183  -15.8885
            7   C8y C    24.6056  -17.2610
            8   C8x C    20.7870  -14.8731
            9   C8x C    19.4414  -15.2623
            10  C8x C    19.1053  -16.6228
            11  C8x C    20.1151  -17.5936
            12  C8x C    25.9404  -17.6993
            13  C8x C    26.9875  -16.7623
            14  C8x C    26.7004  -15.3898
            15  C8x C    25.3653  -14.9515
            16  C2b C    23.0131  -13.8858
            17  C1b C    24.2404  -13.2028
            18  C1b C    25.4120  -13.9042
            19  N1c N    26.6375  -13.2223
            20  C1a C    27.8756  -13.9629
            21  C1a C    26.6596  -11.8503
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       C06825                      Compound
NAME        Amlodipine
FORMULA     C20H25ClN2O5
MASS        408.1452
REMARK      Same as: D07450
DBLINKS     CAS: 88150-42-9
            PubChem: 9043
            ChEBI: 2668
            NIKKAJI: J33.383B
ATOM        28
            1   C1y C    20.8600  -15.8900
            2   C2y C    22.0500  -15.1900
            3   C2y C    19.6700  -15.1900
            4   C8y C    20.8600  -18.2700
            5   C2y C    22.0500  -13.7900
            6   C7a C    23.2400  -15.8900
            7   C2y C    19.6700  -13.7900
            8   C7a C    18.4800  -15.8200
            9   C8y C    22.0500  -18.9700
            10  C8x C    19.6700  -18.9700
            11  N1x N    20.8600  -13.0900
            12  C1b C    23.2400  -13.0900
            13  O7a O    24.4300  -15.1900
            14  O6a O    23.2400  -17.2200
            15  C1a C    18.4800  -13.0900
            16  O7a O    17.2900  -15.1900
            17  O6a O    18.4800  -17.2200
            18  C8x C    22.0500  -20.3000
            19  X   Cl   23.2400  -18.2700
            20  C8x C    19.6700  -20.3000
            21  O2a O    24.4300  -13.7900
            22  C1b C    25.6200  -15.8900
            23  C1a C    16.1000  -15.8200
            24  C8x C    20.8600  -21.0000
            25  C1b C    25.6200  -13.0900
            26  C1a C    26.8100  -15.1900
            27  C1b C    26.8100  -13.7900
            28  N1a N    28.0000  -13.0900
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 2
            18    9  19 1
            19   10  20 1
            20   12  21 1
            21   13  22 1
            22   16  23 1
            23   18  24 1
            24   21  25 1
            25   22  26 1
            26   25  27 1
            27   27  28 1
            28    7  11 1
            29   20  24 2
///
ENTRY       C06826            Obsolete  Compound
NAME        Transferred to D00228
///
ENTRY       C06827                      Compound
NAME        Amoxicillin;
            Amoxicillin anhydrous
FORMULA     C16H19N3O5S
MASS        365.1045
REMARK      Same as: D07452
DBLINKS     CAS: 26787-78-0
            PubChem: 9045
            ChEBI: 2676
            NIKKAJI: J3.165H
ATOM        25
            1   C1y C    25.9451  -14.8660
            2   C5x C    25.9451  -16.2704
            3   N1y N    27.3495  -16.2704
            4   C1y C    27.3495  -14.8660
            5   C1y C    28.6836  -16.6916
            6   C1z C    29.5261  -15.5681
            7   S2x S    28.6836  -14.4446
            8   C1a C    30.5093  -16.5512
            9   C1a C    30.5093  -14.5850
            10  C6a C    29.1751  -18.0257
            11  O6a O    30.5794  -18.0257
            12  O6a O    28.3324  -19.1492
            13  N1b N    24.7514  -14.1638
            14  C5a C    23.5577  -14.8660
            15  O5x O    24.7514  -16.9725
            16  O5a O    23.5577  -16.2704
            17  C1c C    22.3386  -14.1687
            18  C8y C    21.1466  -14.8637
            19  N1a N    22.3386  -12.7679
            20  C8x C    19.9334  -14.1633
            21  C8x C    18.7203  -14.8637
            22  C8y C    18.7203  -16.2645
            23  C8x C    19.9334  -16.9649
            24  C8x C    21.1466  -16.2645
            25  O1a O    17.4981  -16.9703
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   22  25 1
///
ENTRY       C06828            Obsolete  Compound
NAME        Transferred to D00230
///
ENTRY       C06829            Obsolete  Compound
NAME        Transferred to D00231
///
ENTRY       C06830                      Compound
NAME        Anisotropine methylbromide;
            Methyloctatropine bromide
FORMULA     C17H32NO2. Br
MASS        361.1616
REMARK      Same as: D00232
DBLINKS     CAS: 80-50-2
            PubChem: 9048
            ChEBI: 2739
            NIKKAJI: J243.983B
ATOM        21
            1   C1y C    24.3155  -18.7955
            2   N2y N    23.2909  -18.2481 #+
            3   C1x C    25.7993  -18.7955
            4   C1x C    23.1674  -19.8201
            5   C1y C    24.1801  -19.8201
            6   C1y C    26.8121  -19.9260
            7   C1x C    23.1674  -21.1509
            8   C1x C    25.3990  -19.5198
            9   O7a O    27.4363  -21.0742
            10  C7a C    28.7492  -21.1029
            11  C1c C    29.4206  -19.9841
            12  O6a O    29.3735  -22.2510
            13  C1b C    30.7278  -19.9494
            14  C1b C    28.7964  -18.8417
            15  C1b C    31.4108  -18.8307
            16  C1b C    29.4794  -17.7230
            17  C1a C    32.7180  -18.8592
            18  C1a C    28.8495  -16.5747
            19  C1a C    22.2569  -17.2385
            20  C1a C    22.1630  -19.1164
            21  X   Br   23.7861  -15.8046 #-
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18    5   7 1
            19    6   8 1
            20    2  19 1
            21    2  20 1
///
ENTRY       C06831                      Compound
NAME        Anthralin
FORMULA     C14H10O3
MASS        226.063
DBLINKS     CAS: 480-22-8
            PubChem: 9049
            ChEBI: 2756
            NIKKAJI: J5.223J
ATOM        17
            1   C8y C    -0.7172   -0.1172
            2   C8y C    -0.7138    0.7103
            3   C8y C    -0.0034   -0.5345
            4   C8y C    -1.4310   -0.5310
            5   C8x C     0.0034    1.1241
            6   C8x C    -1.4310    1.1276
            7   C8y C     0.7138   -0.1207
            8   O1a O    -0.0034   -1.3621
            9   C8x C    -2.1517   -0.1172
            10  O1a O    -1.4310   -1.3586
            11  C8y C     0.7207    0.7034
            12  C8x C    -2.1517    0.7103
            13  C8y C     1.4276   -0.5414
            14  C8x C     1.4414    1.1138
            15  C8x C     2.1483   -0.1345
            16  O1a O     1.4207   -1.3690
            17  C8x C     2.1552    0.6931
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   13  15 2
            15   13  16 1
            16   14  17 2
            17    7  11 2
            18    9  12 1
            19   15  17 1
///
ENTRY       C06832                      Compound
NAME        Astemizole
FORMULA     C28H31FN4O
MASS        458.2482
REMARK      Same as: D00234
DBLINKS     CAS: 68844-77-9
            PubChem: 9050
            ChEBI: 2896
            NIKKAJI: J18.595G
ATOM        34
            1   N4y N    26.0280  -16.9480
            2   C8y C    27.1575  -17.7630
            3   C8y C    24.8984  -17.7689
            4   C1b C    26.0280  -15.5507
            5   C8y C    26.7383  -19.1021
            6   C8x C    28.5256  -17.4662
            7   N5x N    25.3293  -19.1021
            8   N1b N    23.6816  -17.0760
            9   C8y C    27.2389  -14.8461
            10  C8x C    27.6814  -20.1327
            11  C8x C    29.4747  -18.5083
            12  C1y C    22.4649  -17.7689
            13  C8x C    27.2389  -13.4431
            14  C8x C    28.4557  -15.5507
            15  C8x C    29.0497  -19.8357
            16  C1x C    22.4649  -19.1720
            17  C1x C    21.2597  -17.0760
            18  C8x C    28.4557  -12.7503
            19  C8x C    29.6668  -14.8461
            20  C1x C    21.2597  -19.8766
            21  C1x C    20.0429  -17.7689
            22  C8y C    29.6668  -13.4431
            23  N1y N    20.0429  -19.1720
            24  X   F    30.8777  -12.7503
            25  C1b C    18.8435  -19.8939
            26  C1b C    17.6209  -19.2069
            27  C8y C    16.4215  -19.9232
            28  C8x C    16.4390  -21.3203
            29  C8x C    15.1989  -19.2302
            30  C8x C    15.2338  -22.0306
            31  C8x C    13.9996  -19.9463
            32  C8y C    14.0113  -21.3495
            33  O2a O    12.8061  -22.0539
            34  C1a C    11.5833  -21.3728
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    8  12 1
            12    9  13 2
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 2
            28   27  29 1
            29   28  30 1
            30   29  31 2
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34    5   7 1
            35   11  15 2
            36   19  22 1
            37   21  23 1
            38   31  32 1
///
ENTRY       C06833            Obsolete  Compound
NAME        Transferred to D00235
///
ENTRY       C06834                      Compound
NAME        Atorvastatin
FORMULA     C33H35FN2O5
MASS        558.253
REMARK      Same as: D07474
DBLINKS     CAS: 134523-00-5
            PubChem: 9052
            ChEBI: 39548
            PDB-CCD: 117
            NIKKAJI: J596.930A
ATOM        41
            1   C8y C    27.9715  -18.3988
            2   C8y C    26.6292  -18.3812
            3   C8y C    28.4091  -17.1323
            4   C8y C    28.7419  -19.4841
            5   N4y N    26.2383  -17.1031
            6   C8y C    25.8355  -19.4433
            7   C8y C    27.3296  -16.3269
            8   C5a C    29.6465  -16.3445
            9   C8x C    28.0766  -20.6514
            10  C8x C    30.0724  -19.4841
            11  C1b C    24.9893  -16.2103
            12  C8x C    26.5067  -20.6106
            13  C8x C    24.4933  -19.4491
            14  C1c C    27.3296  -14.6288
            15  N1b N    30.9478  -17.0215
            16  O5a O    29.6464  -15.1248
            17  C8x C    28.7419  -21.8069
            18  C8x C    30.7435  -20.6514
            19  C1b C    23.7638  -17.0156
            20  C8x C    25.8297  -21.7660
            21  C8x C    23.8222  -20.6106
            22  C1a C    28.8060  -13.7883
            23  C1a C    25.8589  -13.7826
            24  C8y C    32.1851  -16.2394
            25  C8x C    30.0782  -21.8069
            26  C1c C    22.4566  -16.3620
            27  C8y C    24.4992  -21.7660
            28  C8x C    32.1851  -14.9029
            29  C8x C    33.3522  -16.9105
            30  C1b C    21.2426  -17.1731
            31  O1a O    22.4390  -14.9556
            32  X   F    23.8222  -22.9156
            33  C8x C    33.3522  -14.2319
            34  C8x C    34.5077  -16.2394
            35  C1c C    19.9881  -16.4087
            36  C8x C    34.5077  -14.9029
            37  C1b C    18.6924  -17.1147
            38  O1a O    20.0231  -14.9380
            39  C6a C    17.4495  -16.3503
            40  O6a O    16.1771  -17.0565
            41  O6a O    17.4260  -14.9205
BOND        44
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 2
            17   10  18 1
            18   11  19 1
            19   12  20 1
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   15  24 1
            24   17  25 1
            25   19  26 1
            26   20  27 2
            27   24  28 2
            28   24  29 1
            29   26  30 1
            30   26  31 1 #Down
            31   27  32 1
            32   28  33 1
            33   29  34 2
            34   30  35 1
            35   33  36 2
            36   35  37 1
            37   35  38 1 #Down
            38   37  39 1
            39   39  40 1
            40   39  41 2
            41    5   7 1
            42   18  25 2
            43   21  27 1
            44   34  36 1
///
ENTRY       C06835                      Compound
NAME        Atovaquone;
            Acuvel;
            Wellvone;
            Mepron
FORMULA     C22H19ClO3
MASS        366.1023
REMARK      Same as: D00236
DBLINKS     CAS: 95233-18-4
            PubChem: 9053
            NIKKAJI: J389.528I
ATOM        26
            1   C2y C    29.4956  -24.2857
            2   C1y C    30.7010  -24.9904
            3   C5x C    28.2785  -24.9845
            4   C2y C    29.5013  -22.8823
            5   C1x C    30.7010  -26.3938
            6   C1x C    31.9181  -24.2857
            7   C8y C    27.0673  -24.2741
            8   O5x O    28.2726  -26.3821
            9   C5x C    28.2902  -22.1835
            10  O1a O    30.7127  -22.1893
            11  C1x C    31.9181  -27.0867
            12  C1x C    33.1236  -24.9904
            13  C8y C    27.0731  -22.8707
            14  C8x C    25.8676  -24.9788
            15  O5x O    28.2959  -20.7802
            16  C1y C    33.1236  -26.3938
            17  C8x C    25.8676  -22.1776
            18  C8x C    24.6505  -24.2741
            19  C8y C    34.3407  -27.0867
            20  C8x C    24.6505  -22.8707
            21  C8x C    34.3407  -28.4902
            22  C8x C    35.5576  -26.3938
            23  C8x C    35.5576  -29.1948
            24  C8x C    36.7630  -27.0867
            25  C8y C    36.7630  -28.4902
            26  X   Cl   37.9800  -29.1890
BOND        29
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    9  15 2
            15   11  16 1
            16   13  17 2
            17   14  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   19  21 2
            21   19  22 1
            22   21  23 1
            23   22  24 2
            24   23  25 2
            25   25  26 1
            26    9  13 1
            27   12  16 1
            28   18  20 2
            29   24  25 1
///
ENTRY       C06836            Obsolete  Compound
NAME        Transferred to D00237
///
ENTRY       C06837                      Compound
NAME        Azathioprine
FORMULA     C9H7N7O2S
MASS        277.0382
REMARK      Same as: D00238
REACTION    R08234
PATHWAY     ko00983  Drug metabolism - other enzymes
DBLINKS     CAS: 446-86-6
            PubChem: 9055
            NIKKAJI: J2.047H
ATOM        19
            1   C8y C    23.5327  -23.0431
            2   C8y C    22.3420  -23.7435
            3   S2a S    23.5327  -21.6423
            4   N5x N    24.7234  -23.7435
            5   C8y C    22.3420  -25.1443
            6   N4x N    21.0112  -23.2532
            7   C8y C    22.3420  -20.9419
            8   C8x C    24.7234  -25.1443
            9   N5x N    21.0112  -25.5645
            10  N5x N    23.5327  -25.8447
            11  C8x C    20.1708  -24.4439
            12  C8y C    22.3420  -19.5411
            13  O3a O    24.7934  -19.5411 #-
            14  N2b N    23.5327  -18.8407 #+
            15  N5x N    21.0112  -19.1209
            16  C8x C    20.1708  -20.2415
            17  N4y N    21.0112  -21.3622
            18  O3a O    23.5327  -17.4399
            19  C1a C    19.7981  -22.0626
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    8  10 2
            12    9  11 2
            13    7  12 2
            14   13  14 1
            15   12  14 1
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19    7  17 1
            20   14  18 2
            21   17  19 1
///
ENTRY       C06838                      Compound
NAME        Azithromycin
FORMULA     C38H72N2O12
MASS        748.5085
REMARK      Same as: D07486
DBLINKS     CAS: 83905-01-5
            PubChem: 9056
            ChEBI: 2955
            LIPIDMAPS: LMPK04000013
            PDB-CCD: ZIT
            3DMET: B05232
            NIKKAJI: J134.080H
ATOM        52
            1   C1y C     7.6761   -7.7299
            2   C1y C     6.4646   -8.3560
            3   O2a O     9.2388   -8.6954
            4   C1z C     7.7227   -6.4011
            5   C1y C     6.4645   -9.6787
            6   C1a C     5.6558   -7.3271
            7   C1y C    10.5909   -7.9287
            8   C1x C     6.9269   -5.8276
            9   C1a C     8.8877   -6.9572
            10  O1a O     8.8994   -5.6813
            11  O2a O     7.2019  -11.6043
            12  C1y C     5.3115  -10.3227
            13  C1y C    11.3166   -9.1695
            14  O2x O    11.3049   -6.6762
            15  C1y C     7.4069   -4.5632
            16  C1y C     8.8056  -12.3184
            17  C7x C     4.1876   -9.6261
            18  C1a C     5.2822  -11.6454
            19  C1y C    12.7507   -9.1578
            20  O1a O    10.6026  -10.4222
            21  C1y C    12.7447   -6.6762
            22  C1x C     6.6109   -3.7439
            23  C1a C     8.4254   -4.0074
            24  C1x C     8.8056  -13.7641
            25  O2x O    10.0466  -11.6043
            26  O7x O     4.2111   -8.3034
            27  O6a O     3.2334  -10.6036
            28  C1x C    13.4588   -7.9170
            29  N1c N    13.4705  -10.4045
            30  C1a C    13.4588   -5.4295
            31  N1y N     5.3936   -3.7029
            32  C1z C    10.0466  -14.4782
            33  C1y C    11.2931  -12.3184
            34  C1y C     3.0815   -7.6302
            35  C1a C    14.8344  -11.3118
            36  C1a C    14.7640   -9.7081
            37  C1y C     4.1705   -4.3292
            38  C1a C     5.4226   -2.3334
            39  C1y C    11.2931  -13.7641
            40  O2a O    10.0349  -15.8127
            41  C1a C    12.5340  -11.6043
            42  C1z C     3.0699   -6.3017
            43  C1b C     1.9227   -8.2508
            44  C1y C     4.2346   -5.6696
            45  C1a C     3.0816   -3.6502
            46  O1a O    12.5340  -14.4782
            47  C1a C    11.1879  -16.4916
            48  C1a C     1.7823   -6.8109
            49  O1a O     1.9227   -5.2130
            50  C1a C     1.8933   -9.5792
            51  O1a O     5.3818   -6.3426
            52  C1a C     8.8342  -15.1782
BOND        54
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     4  10 1 #Up
            10    5  11 1 #Down
            11    5  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15   16  11 1 #Down
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   15  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   19  29 1 #Down
            29   21  30 1 #Down
            30   22  31 1
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   29  35 1
            35   29  36 1
            36   31  37 1
            37   31  38 1
            38   32  39 1
            39   32  40 1 #Down
            40   33  41 1 #Up
            41   34  42 1
            42   34  43 1 #Down
            43   37  44 1
            44   37  45 1 #Up
            45   39  46 1 #Down
            46   40  47 1
            47   42  48 1 #Down
            48   42  49 1 #Up
            49   43  50 1
            50   44  51 1 #Up
            51   21  28 1
            52   33  39 1
            53   42  44 1
            54   32  52 1 #Up
///
ENTRY       C06839                      Compound
NAME        Azlocillin
FORMULA     C20H23N5O6S
MASS        461.1369
REMARK      Same as: D02339
DBLINKS     CAS: 37091-66-0
            PubChem: 9057
            ChEBI: 2956
            NIKKAJI: J19.344E
ATOM        32
            1   C1y C    29.5417  -16.2759
            2   C5x C    29.5417  -17.6723
            3   N1y N    30.9381  -17.6723
            4   C1y C    30.9381  -16.2759
            5   C1y C    32.2648  -18.0912
            6   C1z C    33.1025  -16.9742
            7   S2x S    32.2648  -15.8571
            8   C1a C    34.0800  -17.9516
            9   C1a C    34.0800  -15.9966
            10  C6a C    32.7535  -19.4876
            11  O6a O    34.1497  -19.4876
            12  O6a O    31.9157  -20.6047
            13  N1b N    28.3548  -15.5778
            14  C5a C    27.1679  -16.2759
            15  O5x O    28.3548  -18.3705
            16  O5a O    27.1679  -17.6723
            17  C1c C    25.9112  -15.5778
            18  C8y C    25.9112  -14.1813
            19  C8x C    27.1679  -13.4832
            20  C8x C    27.1679  -12.0868
            21  C8x C    25.9112  -11.3886
            22  C8x C    24.7243  -12.0868
            23  C8x C    24.7243  -13.4832
            24  N1b N    24.7243  -16.2759
            25  C5a C    23.5374  -15.5778
            26  N1y N    22.2807  -16.2759
            27  O5a O    23.5374  -14.1813
            28  C5x C    21.1420  -15.4576
            29  N1x N    20.0055  -16.2906
            30  C1x C    20.4465  -17.6289
            31  C1x C    21.8555  -17.6230
            32  O5x O    21.1355  -14.0651
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1 #Up
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   28  32 2
///
ENTRY       C06840                      Compound
NAME        Aztreonam;
            Monobactam
FORMULA     C13H17N5O8S2
MASS        435.0519
REMARK      Same as: D00240
DBLINKS     CAS: 78110-38-0
            PubChem: 9058
            ChEBI: 161680
            PDB-CCD: AZR
            NIKKAJI: J20.598B
ATOM        28
            1   C1y C    26.6894  -15.7579
            2   C5x C    26.6608  -17.1332
            3   N1y N    28.0405  -17.1629
            4   C1y C    28.0702  -15.7833
            5   S4a S    29.0032  -18.1677
            6   O5x O    25.6600  -18.0914
            7   O1d O    29.9767  -19.1841 #-
            8   O1d O    30.0218  -17.1918
            9   O1d O    27.9899  -19.1384
            10  C1a C    29.1053  -14.7923
            11  S2x S    20.6442  -14.6756
            12  C8x C    22.0517  -14.6756
            13  C8y C    22.4867  -13.3370
            14  N5x N    21.3480  -12.5096
            15  C8y C    20.2094  -13.3370
            16  N1a N    18.8019  -13.3370 #+
            17  C2c C    23.8942  -13.3370
            18  C5a C    24.5954  -14.5516
            19  N2b N    24.5941  -12.1247
            20  N1b N    25.9927  -14.5515
            21  O5a O    23.8963  -15.7622
            22  O2a O    25.9927  -12.1247
            23  C1d C    26.6891  -10.9189
            24  C1a C    27.3929   -9.6999
            25  C6a C    27.9252  -11.6323
            26  C1a C    25.4874  -10.2252
            27  O6a O    29.1125  -10.9466
            28  O6a O    27.9258  -13.0565
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     2   6 2
            7     5   7 1
            8     5   8 2
            9     5   9 2
            10    4  10 1 #Down
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   11  15 1
            16   15  16 1
            17   13  17 1
            18   17  18 1
            19   17  19 2
            20   18  20 1
            21   18  21 2
            22   19  22 1
            23    1  20 1 #Up
            24   22  23 1
            25   23  24 1
            26   23  25 1
            27   23  26 1
            28   25  27 1
            29   25  28 2
///
ENTRY       C06841            Obsolete  Compound
NAME        Transferred to D00241
///
ENTRY       C06842                      Compound
NAME        Beclomethasone
FORMULA     C22H29ClO5
MASS        408.1704
REMARK      Same as: D07495
DBLINKS     CAS: 4419-39-0
            PubChem: 9060
            ChEBI: 3001
            NIKKAJI: J8.720C
ATOM        28
            1   C1z C    27.7498  -18.0772
            2   C1y C    28.8517  -18.7126
            3   C1z C    26.6478  -18.7126
            4   C1y C    27.7498  -16.8178
            5   X   Cl   27.7206  -19.3539
            6   C1y C    29.9361  -18.0829
            7   C1x C    28.8400  -19.9777
            8   C2y C    26.6478  -19.9777
            9   C2x C    25.5517  -18.0772
            10  C1a C    26.6362  -17.4417
            11  C1x C    28.8517  -16.1824
            12  O1a O    26.6478  -16.1824
            13  C1z C    29.9418  -16.8178
            14  C1x C    32.1340  -18.0829
            15  C1x C    27.7498  -20.6133
            16  C2x C    25.5517  -20.6133
            17  C2x C    24.4558  -18.7126
            18  C1z C    31.0379  -16.1882
            19  C1a C    29.9709  -15.2612
            20  C1y C    32.1397  -16.8178
            21  C5x C    24.4558  -19.9777
            22  C5a C    31.0496  -14.2993
            23  O1a O    32.2097  -15.2554
            24  C1a C    33.2358  -16.1941
            25  O5x O    23.3597  -20.6133
            26  O5a O    29.4289  -13.3373
            27  C1b C    32.2997  -13.5928
            28  O1a O    33.4780  -14.2876
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 1 #Up
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 2
            17   13  18 1
            18   13  19 1 #Up
            19   14  20 1
            20   16  21 1
            21   18  22 1 #Up
            22   18  23 1 #Down
            23   20  24 1 #Up
            24   21  25 2
            25   22  26 2
            26    8  15 1
            27   11  13 1
            28   17  21 1
            29   18  20 1
            30   22  27 1
            31   27  28 1
///
ENTRY       C06843                      Compound
NAME        Benazepril
FORMULA     C24H28N2O5
MASS        424.1998
REMARK      Same as: D07499
DBLINKS     CAS: 86541-75-5
            PubChem: 9061
            ChEBI: 3011
            NIKKAJI: J22.179A
ATOM        31
            1   C1x C    23.3231  -19.6615
            2   C8y C    22.4372  -18.5840
            3   C8y C    22.7197  -17.2133
            4   N1y N    23.9591  -16.5857
            5   C1x C    24.7308  -19.7019
            6   C5x C    25.2377  -17.1596
            7   C1y C    25.5777  -18.5180
            8   C8x C    21.6743  -16.2838
            9   C8x C    20.3466  -16.7242
            10  C8x C    20.0641  -18.0949
            11  C8x C    21.1095  -19.0246
            12  C1b C    23.9262  -15.1817
            13  C6a C    25.1248  -14.4519
            14  O6a O    26.3615  -15.1276
            15  O6a O    25.1625  -13.0836
            16  O5x O    26.3330  -16.2423
            17  N1b N    26.9766  -18.5180
            18  C1c C    27.6929  -19.7595
            19  C1b C    29.1069  -19.7602
            20  C7a C    27.0102  -20.9405
            21  C1b C    29.8213  -18.5252
            22  C8y C    31.2056  -18.5264
            23  O6a O    25.6102  -20.9399
            24  O7a O    27.6989  -22.1343
            25  C1b C    29.1070  -22.1349
            26  C1a C    29.7937  -23.3254
            27  C8x C    31.9096  -19.7481
            28  C8x C    33.3085  -19.7492
            29  C8x C    34.0091  -18.5383
            30  C8x C    33.3051  -17.3167
            31  C8x C    31.9062  -17.3155
BOND        33
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    4  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 2
            17    6  16 2
            18    7  17 1 #Up
            19   17  18 1
            20   18  19 1 #Up
            21   18  20 1
            22   19  21 1
            23   21  22 1
            24   20  23 2
            25   20  24 1
            26   24  25 1
            27   25  26 1
            28   22  27 2
            29   27  28 1
            30   28  29 2
            31   29  30 1
            32   30  31 2
            33   22  31 1
///
ENTRY       C06844            Obsolete  Compound
NAME        Transferred to D00242
///
ENTRY       C06845            Obsolete  Compound
NAME        Transferred to D00243
///
ENTRY       C06846                      Compound
NAME        Benztropine;
            Benzatropine
FORMULA     C21H25NO
MASS        307.1936
REMARK      Same as: D07511
DBLINKS     CAS: 86-13-5
            PubChem: 9064
            ChEBI: 3048
            NIKKAJI: J4.933F
ATOM        23
            1   C1x C    20.8815  -17.7218
            2   C1x C    21.1914  -16.6150
            3   C1y C    21.9883  -17.4562
            4   C1y C    22.2981  -16.3494
            5   N1y N    21.1029  -15.1099
            6   C1x C    23.7591  -17.4562
            7   C1x C    23.4934  -16.3494
            8   C1y C    24.7330  -17.9875
            9   O2a O    25.7512  -18.8286
            10  C1a C    20.3954  -13.9913
            11  C1c C    27.1174  -18.8286
            12  C8y C    27.8189  -20.0434
            13  C8y C    27.7905  -17.6637
            14  C8x C    29.1826  -17.6647
            15  C8x C    29.8665  -16.4821
            16  C8x C    29.1843  -15.2984
            17  C8x C    27.7923  -15.2974
            18  C8x C    27.1083  -16.4800
            19  C8x C    27.1442  -21.2120
            20  C8x C    27.8272  -22.3952
            21  C8x C    29.1934  -22.3953
            22  C8x C    29.8681  -21.2267
            23  C8x C    29.1851  -20.0435
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     4   5 1
            10    7   8 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   11  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   13  18 1
            21   12  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   22  23 2
            26   12  23 1
///
ENTRY       C06847                      Compound
NAME        Bepridil
FORMULA     C24H34N2O
MASS        366.2671
REMARK      Same as: D07520
DBLINKS     CAS: 64706-54-3
            PubChem: 9065
            ChEBI: 3061
            NIKKAJI: J19.767J
ATOM        27
            1   N1c N    26.1651  -19.3108
            2   C8y C    26.1591  -17.9072
            3   C1b C    27.3757  -20.0069
            4   C1b C    24.9544  -20.0127
            5   C1c C    28.5864  -19.3108
            6   C8y C    23.7437  -19.3108
            7   N1y N    29.8028  -20.0069
            8   C1b C    28.5864  -17.9072
            9   C8x C    22.5331  -20.0127
            10  C8x C    23.7437  -17.9131
            11  C1x C    30.9375  -19.1823
            12  C1x C    30.2356  -21.3404
            13  O2a O    29.7970  -17.2113
            14  C8x C    21.3166  -19.3108
            15  C8x C    22.5331  -17.2113
            16  C1x C    32.0720  -20.0069
            17  C1x C    31.6334  -21.3404
            18  C1b C    31.0135  -17.9072
            19  C8x C    21.3166  -17.9131
            20  C1c C    32.2241  -17.2053
            21  C1a C    33.4348  -17.9072
            22  C1a C    32.2241  -15.8076
            23  C8x C    27.3783  -17.1961
            24  C8x C    27.3722  -15.7962
            25  C8x C    26.1568  -15.1014
            26  C8x C    24.9376  -15.8125
            27  C8x C    24.9436  -17.2124
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 2
            19   18  20 1
            20   20  21 1
            21   20  22 1
            22   15  19 1
            23   16  17 1
            24    2  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29    2  27 1
///
ENTRY       C06848            Obsolete  Compound
NAME        Transferred to D00244
///
ENTRY       C06849                      Compound
NAME        Betaxolol
FORMULA     C18H29NO3
MASS        307.2147
REMARK      Same as: D07526
DBLINKS     CAS: 63659-18-7
            PubChem: 9067
            ChEBI: 3082
            NIKKAJI: J19.271F
ATOM        22
            1   C8y C    26.2401  -16.2421
            2   C8x C    25.0228  -16.9327
            3   C8x C    26.2518  -14.8433
            4   O2a O    27.4459  -16.9504
            5   C8x C    23.8170  -16.2304
            6   C8x C    25.0403  -14.1350
            7   C1b C    28.6632  -16.2597
            8   C8y C    23.8229  -14.8257
            9   C1c C    29.8690  -16.9679
            10  C1b C    22.6114  -14.1293
            11  C1b C    31.0863  -16.2772
            12  O1a O    29.8630  -18.3726
            13  C1b C    21.3998  -14.8257
            14  N1b N    32.2979  -16.9853
            15  O2a O    20.1825  -14.1293
            16  C1c C    33.5152  -16.2947
            17  C1b C    18.9710  -14.8257
            18  C1a C    34.7210  -17.0030
            19  C1a C    33.5269  -14.8959
            20  C1y C    17.7594  -14.1293
            21  C1x C    16.5185  -14.7730
            22  C1x C    16.5713  -13.3743
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21   20  22 1
            22    6   8 2
            23   21  22 1
///
ENTRY       C06850                      Compound
NAME        Bethanechol
FORMULA     C7H17N2O2
MASS        161.129
REMARK
DBLINKS     CAS: 674-38-4
            PubChem: 9068
            ChEBI: 3084
            NIKKAJI: J7.089K
ATOM        11
            1   N1d N    21.7700  -17.0100 #+
            2   C1b C    22.8900  -17.6400
            3   C1a C    21.0000  -15.5400
            4   C1a C    20.3000  -17.0100
            5   C1a C    21.0000  -18.4100
            6   C1c C    24.0100  -17.0100
            7   O7a O    25.2000  -17.6400
            8   C7a C    26.3200  -17.0100
            9   N1a N    27.4400  -17.6400
            10  O6a O    26.3200  -15.6800
            11  C1a C    23.9922  -15.6101
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    6  11 1
///
ENTRY       C06851            Obsolete  Compound
NAME        Transferred to D00245
///
ENTRY       C06852                      Compound
NAME        Bisoprolol
FORMULA     C18H31NO4
MASS        325.2253
REMARK      Same as: D02342
DBLINKS     CAS: 66722-44-9
            PubChem: 9070
            ChEBI: 3127
            NIKKAJI: J32.485J
ATOM        23
            1   C8y C    22.1900  -14.7700
            2   C8x C    23.3800  -15.4700
            3   C8x C    20.9300  -15.4700
            4   O2a O    22.1200  -13.3700
            5   C8x C    23.3800  -16.8700
            6   C8x C    20.9300  -16.8700
            7   C1b C    23.3800  -12.6700
            8   C8y C    22.1900  -17.5700
            9   C1c C    24.5700  -13.3700
            10  C1b C    22.1900  -18.9700
            11  C1b C    25.7600  -12.6700
            12  O1a O    24.5700  -14.7700
            13  O2a O    20.9300  -19.6700
            14  N1b N    27.0200  -13.3700
            15  C1b C    19.7400  -18.9700
            16  C1c C    28.2100  -12.6700
            17  C1b C    18.5500  -19.6700
            18  C1a C    29.4000  -13.3700
            19  C1a C    28.2100  -11.2700
            20  O2a O    17.2900  -18.9700
            21  C1c C    16.1000  -19.6700
            22  C1a C    14.9100  -18.9700
            23  C1a C    16.1000  -21.0700
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23    6   8 2
///
ENTRY       C06853                      Compound
NAME        Bitolterol
FORMULA     C28H31NO5
MASS        461.2202
REMARK      Same as: D07534
DBLINKS     CAS: 30392-40-6
            PubChem: 9071
            ChEBI: 3133
            NIKKAJI: J20.258D
ATOM        34
            1   C8y C    11.8399   -6.5154
            2   C1c C    13.0531   -7.2159
            3   C1b C    14.2665   -6.5154
            4   N1b N    15.4797   -7.2159
            5   C1d C    16.6930   -6.5154
            6   C8x C    11.8399   -5.1145
            7   C8x C    10.6266   -4.4140
            8   C8y C     9.4133   -5.1145
            9   C8y C     9.4133   -6.5154
            10  C8x C    10.6266   -7.2159
            11  O1a O    13.0531   -8.6169
            12  C1a C    17.9062   -5.8149
            13  C1a C    17.9062   -7.2159
            14  C1a C    16.6930   -5.1145
            15  O7a O     8.1813   -4.4030
            16  O7a O     8.1813   -7.2269
            17  C7a C     6.9753   -5.0991
            18  C8y C     5.7922   -4.4159
            19  C8x C     5.7923   -3.0132
            20  C8x C     4.5791   -2.3126
            21  C8y C     3.3658   -3.0130
            22  C8x C     3.3656   -4.4156
            23  C8x C     4.5788   -5.1162
            24  C1a C     2.1512   -2.3116
            25  O6a O     6.9749   -6.5150
            26  C7a C     8.1813   -8.6279
            27  C8y C     6.9848   -9.3187
            28  O6a O     9.4017   -9.3326
            29  C8x C     5.7874   -8.6271
            30  C8x C     4.5740   -9.3275
            31  C8y C     4.5738  -10.7285
            32  C8x C     5.7712  -11.4200
            33  C8x C     6.9846  -10.7197
            34  C1a C     3.3508  -11.4346
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    1  10 1
            11    2  11 1
            12    5  12 1
            13    5  13 1
            14    5  14 1
            15    8  15 1
            16    9  16 1
            17   15  17 1
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   18  23 1
            25   21  24 1
            26   17  25 2
            27   16  26 1
            28   26  27 1
            29   26  28 2
            30   27  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   27  33 1
            36   31  34 1
///
ENTRY       C06854            PKNRP     Compound
NAME        Bleomycin A2
FORMULA     C55H84N17O21S3
MASS        1414.519
SEQUENCE    0 Ser  1 Asn  2 Asn  3 His  4 Ala  5 Man  6 Thr  7 beta-Ala  8 Cys
            9 Cys
  GENE      0-1 blmVI [UP:Q9FB23]; 1 blmV [UP:Q9FB22]; 2-3 blmX [UP:Q9FB27];
            4 blmIX [UP:Q9FB26]; 5 blmVIII [UP:Q9FB25]; 6 blmVII [UP:Q9FB24];
            7-8 blmIV [UP:Q9FB18]; 9 blmIII [UP:Q9FB17]
  ORGANISM  Streptomyces verticillus
REMARK
COMMENT     Comonent of Bleomycin A [CPD:C15774]
            Source: Streptomyces verticillus [TAX:29309]
DBLINKS     CAS: 11116-31-7
            PubChem: 9072
            ChEBI: 3139
            LIPIDMAPS: LMPK14000006
            KNApSAcK: C00018738
            3DMET: B05233
            NIKKAJI: J25.633A
ATOM        96
            1   C1c C    29.2970  -16.7070
            2   C5a C    30.4860  -16.0077
            3   N1b N    31.6748  -16.7070
            4   C1c C    29.2970  -18.1056
            5   O1a O    28.1082  -18.8050
            6   C1a C    30.4860  -18.8050
            7   O5a O    30.4860  -14.6090
            8   C1b C    32.8636  -16.0077
            9   C1c C    21.0451  -19.3645
            10  C5a C    22.2338  -18.6651
            11  N1b N    23.3527  -19.3645
            12  O5a O    22.2338  -17.2665
            13  C1c C    24.5416  -18.6651
            14  C1c C    24.5416  -16.7070
            15  C1c C    25.7306  -16.0077
            16  O1a O    23.3527  -16.0077
            17  C5a C    26.9194  -16.7070
            18  N1b N    28.1082  -16.0077
            19  O5a O    26.9194  -18.1056
            20  C1a C    25.7306  -14.6090
            21  C1a C    25.7306  -19.3645
            22  N5x N    16.2197  -15.1685
            23  C8y C    16.2197  -16.5672
            24  C8y C    17.4086  -17.2665
            25  C8y C    18.6674  -16.5672
            26  N5x N    18.6674  -15.1685
            27  C8y C    17.4086  -14.4692
            28  C1c C    17.4086  -13.0705
            29  N1a N    15.0309  -17.2665
            30  C5a C    19.8562  -17.2665
            31  N1b N    18.5975  -12.3711
            32  C1b C    19.7862  -13.0705
            33  C1c C    20.9751  -12.3711
            34  C5a C    22.1639  -13.0705
            35  N1a N    20.9751  -10.9725
            36  N1a N    23.3527  -12.3711
            37  O5a O    22.1639  -14.4692
            38  O5a O    21.0451  -16.5672
            39  N1b N    19.8562  -18.6651
            40  C1a C    17.4086  -18.6651
            41  C1b C    16.2197  -12.3711
            42  C5a C    15.0309  -13.0705
            43  N1a N    13.8420  -12.3711
            44  O5a O    15.0309  -14.4692
            45  C1b C    34.0524  -16.7070
            46  C8y C    34.0524  -18.1056
            47  S2x S    32.9336  -18.9449
            48  C8x C    33.3531  -20.2735
            49  C8y C    34.8217  -20.2735
            50  N5x N    35.2414  -18.9449
            51  C1c C    21.0451  -20.7631
            52  O2a O    19.8562  -21.4625
            53  C1y C    18.5975  -20.8331
            54  O2x O    17.4086  -20.1336
            55  C1y C    16.1498  -20.8331
            56  C1y C    16.1498  -22.2317
            57  C1y C    17.4086  -22.9310
            58  C1y C    18.5975  -22.2317
            59  C1b C    14.9609  -20.1336
            60  O1a O    13.7721  -20.8331
            61  O1a O    14.9609  -22.9310
            62  O1a O    17.4086  -24.2597
            63  O2a O    19.7862  -22.9310
            64  C1y C    19.7862  -24.2597
            65  O2x O    18.5975  -24.9591
            66  C1y C    18.5975  -26.3578
            67  C1y C    19.7862  -27.0570
            68  C1y C    21.0451  -26.3578
            69  C1y C    21.0451  -24.9591
            70  C1b C    17.4086  -27.0570
            71  O1a O    19.7862  -28.4556
            72  O7a O    22.4436  -27.0570
            73  O1a O    22.2338  -24.2597
            74  C8y C    22.2338  -21.4625
            75  N5x N    22.2338  -22.8610
            76  C8x C    23.4927  -23.2806
            77  N4x N    24.3319  -22.1617
            78  C8x C    23.4927  -21.0429
            79  S2x S    34.6964  -22.6160
            80  C8y C    35.5211  -21.4848
            81  C8x C    35.5183  -23.7477
            82  C8y C    36.8487  -23.3157
            83  N5x N    36.8489  -21.9172
            84  C5a C    38.0597  -24.0155
            85  N1b N    39.2711  -23.3162
            86  O5a O    38.0599  -25.4484
            87  C7a C    23.8703  -26.3676
            88  N1a N    25.0508  -27.0620
            89  O6a O    23.8822  -24.9597
            90  O1a O    16.1917  -26.3676
            91  C1b C    40.4916  -24.0213
            92  C1b C    41.6913  -23.3288
            93  C1b C    42.8767  -24.0134
            94  S0  S    44.0696  -23.3248 #+
            95  C1a C    45.2884  -24.0288
            96  C1a C    44.0694  -21.9050
BOND        101
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1 #Up
            5     4   6 1
            6     2   7 2
            7     3   8 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11   11  13 1
            12   13  14 1
            13   14  15 1
            14   14  16 1 #Up
            15   15  17 1
            16   17  18 1
            17   17  19 2
            18   15  20 1 #Down
            19   13  21 1 #Up
            20   22  23 2
            21   23  24 1
            22   24  25 2
            23   25  26 1
            24   26  27 2
            25   22  27 1
            26   27  28 1
            27   23  29 1
            28   25  30 1
            29   28  31 1
            30   31  32 1
            31   32  33 1
            32   33  34 1
            33   33  35 1 #Down
            34   34  36 1
            35   34  37 2
            36   30  38 2
            37   30  39 1
            38   24  40 1
            39   41  42 1
            40   28  41 1 #Down
            41   42  43 1
            42   42  44 2
            43    9  39 1 #Down
            44    1  18 1 #Down
            45    8  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   48  49 2
            50   49  50 1
            51   46  50 2
            52    9  51 1
            53   53  52 1 #Up
            54   53  54 1
            55   54  55 1
            56   55  56 1
            57   56  57 1
            58   57  58 1
            59   53  58 1
            60   55  59 1 #Down
            61   59  60 1
            62   56  61 1 #Down
            63   57  62 1 #Up
            64   58  63 1 #Up
            65   64  63 1 #Down
            66   64  65 1
            67   65  66 1
            68   66  67 1
            69   67  68 1
            70   68  69 1
            71   64  69 1
            72   66  70 1 #Up
            73   67  71 1 #Down
            74   68  72 1 #Up
            75   69  73 1 #Up
            76   51  74 1
            77   74  75 1
            78   75  76 2
            79   76  77 1
            80   77  78 1
            81   74  78 2
            82   51  52 1 #Down
            83   79  80 1
            84   49  80 1
            85   79  81 1
            86   81  82 2
            87   82  83 1
            88   80  83 2
            89   82  84 1
            90   84  85 1
            91   84  86 2
            92   72  87 1
            93   87  88 1
            94   87  89 2
            95   70  90 1
            96   85  91 1
            97   91  92 1
            98   92  93 1
            99   93  94 1
            100  94  95 1
            101  94  96 1
///
ENTRY       C06855                      Compound
NAME        Bretylium
FORMULA     C11H17BrN
MASS        242.0544
DBLINKS     CAS: 59-41-6
            PubChem: 9073
            ChEBI: 3172
            NIKKAJI: J4.602G
ATOM        13
            1   C8y C    25.6262  -15.1491
            2   C8y C    26.8227  -15.8378
            3   C1b C    24.4355  -15.8378
            4   C8x C    25.6262  -13.7717
            5   C8x C    28.0075  -15.1491
            6   X   Br   26.8284  -17.2152
            7   N1d N    23.2507  -15.1491 #+
            8   C8x C    26.8227  -13.0890
            9   C8x C    28.0075  -13.7717
            10  C1b C    22.0543  -15.8378
            11  C1a C    23.2507  -13.7717
            12  C1a C    23.2741  -16.8417
            13  C1a C    20.8638  -15.1491
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 1
            11    7  12 1
            12   10  13 1
            13    8   9 2
///
ENTRY       C06856                      Compound
NAME        Bromocriptine
FORMULA     C32H40BrN5O5
MASS        653.2213
REMARK      Same as: D03165
COMMENT     ergot alkaloid derivatives
DBLINKS     CAS: 25614-03-3
            PubChem: 9074
            ChEBI: 3181
            NIKKAJI: J16.988I
ATOM        43
            1   N1y N    27.2427  -13.9823
            2   C1z C    27.2598  -12.6711
            3   C5x C    24.9752  -13.9764
            4   C1y C    28.3765  -14.6521
            5   C1y C    28.4050  -12.0182
            6   O2x O    26.1204  -12.0068
            7   O1a O    27.2427  -11.0017
            8   C1z C    24.9811  -12.6539
            9   O5x O    24.6261  -15.2419
            10  C5x C    29.5855  -14.0107
            11  C1b C    28.3592  -16.2375
            12  N1y N    29.5501  -12.6769
            13  C1x C    28.3935  -10.7072
            14  N1b N    23.8418  -12.0011
            15  C1c C    24.9752  -10.9279
            16  O5x O    30.6553  -14.6635
            17  C1x C    30.6724  -12.0011
            18  C1x C    30.6610  -10.6898
            19  C5a C    22.7078  -12.6654
            20  C1a C    25.9030   -9.7891
            21  C1a C    24.3111   -9.7830
            22  C1y C    22.6964  -13.9764
            23  O5a O    21.5630  -11.9896
            24  C2x C    21.5571  -14.6234
            25  C1x C    23.8302  -14.6406
            26  C2y C    21.5455  -15.9346
            27  N1y N    23.8187  -15.9519
            28  C8y C    20.4006  -16.5931
            29  C1y C    22.6735  -16.5989
            30  C8y C    20.4006  -17.8930
            31  C8x C    19.2667  -15.9289
            32  C1x C    22.6735  -17.9158
            33  C8y C    21.5455  -18.5514
            34  C8y C    19.2612  -18.5514
            35  C8x C    18.1273  -16.5931
            36  C8y C    21.5400  -19.8624
            37  N4x N    19.2612  -19.8624
            38  C8x C    18.1273  -17.9099
            39  X   Br   22.6678  -20.5209
            40  C1c C    29.5658  -16.9410
            41  C1a C    30.7886  -16.2420
            42  C1a C    29.5599  -18.3082
            43  C1a C    25.0234  -16.6621
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    8  14 1
            14    8  15 1 #Up
            15   10  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   22  19 1 #Up
            22   19  23 2
            23   22  24 1
            24   22  25 1
            25   24  26 2
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   33  36 2
            36   34  37 1
            37   34  38 1
            38   36  39 1
            39    6   8 1
            40   10  12 1
            41   17  18 1
            42   27  29 1
            43   32  33 1
            44   35  38 2
            45   36  37 1
            46   11  40 1
            47   40  41 1
            48   40  42 1
            49   27  43 1
///
ENTRY       C06857                      Compound
NAME        Brompheniramine
FORMULA     C16H19BrN2
MASS        318.0732
REMARK      Same as: D07543
DBLINKS     CAS: 86-22-6
            PubChem: 9075
            ChEBI: 3183
            NIKKAJI: J4.936K
ATOM        19
            1   C8x C     8.4700  -17.2200
            2   C8y C     8.4700  -18.6200
            3   C8x C     9.6824  -19.3200
            4   C8x C    10.8949  -18.6200
            5   C8y C    10.8949  -17.2200
            6   C8x C     9.6824  -16.5200
            7   C8x C    13.3197  -18.6200
            8   C8y C    13.3197  -17.2200
            9   C1c C    12.1073  -16.5200
            10  C8x C    14.5322  -19.3200
            11  C8x C    15.7446  -18.6200
            12  C8x C    15.7446  -17.2200
            13  N5x N    14.5322  -16.5200
            14  X   Br    7.2576  -19.3200
            15  C1b C    12.1073  -15.1200
            16  C1b C    13.3218  -14.4188
            17  N1c N    13.3218  -13.0202
            18  C1a C    14.5179  -12.3295
            19  C1a C    12.0930  -12.3106
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       C06858            Obsolete  Compound
NAME        Transferred to D00246
///
ENTRY       C06859            Obsolete  Compound
NAME        Transferred to D00247
///
ENTRY       C06860                      Compound
NAME        Bupropion
FORMULA     C13H18ClNO
MASS        239.1077
REMARK      Same as: D07591
DBLINKS     CAS: 34841-39-9
            PubChem: 9078
            ChEBI: 3219
            NIKKAJI: J32.840E
ATOM        16
            1   C8y C    25.6500  -15.1490
            2   C5a C    24.4418  -14.4545
            3   C8x C    26.8583  -14.4486
            4   C8x C    25.5859  -16.5500
            5   C1c C    23.2335  -15.1550
            6   O5a O    24.4359  -13.0535
            7   C8y C    28.0726  -15.1490
            8   C8x C    26.8642  -17.2388
            9   N1b N    22.0193  -14.4545
            10  C1a C    23.2335  -16.5500
            11  C8x C    28.0726  -16.5383
            12  X   Cl   29.2809  -14.4486
            13  C1d C    20.8110  -15.1550
            14  C1a C    19.6026  -14.4602
            15  C1a C    20.8169  -16.5558
            16  C1a C    19.5852  -15.9254
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    7  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16    8  11 1
///
ENTRY       C06861                      Compound
NAME        Buspirone
FORMULA     C21H31N5O2
MASS        385.2478
REMARK      Same as: D07593
DBLINKS     CAS: 36505-84-7
            PubChem: 9079
            ChEBI: 3223
            NIKKAJI: J19.752A
ATOM        28
            1   C1z C    30.6404  -12.9078
            2   C1x C    29.4068  -12.2086
            3   C1x C    30.6441  -14.3018
            4   C5x C    28.2251  -12.9483
            5   C5x C    29.4160  -15.0433
            6   N1y N    28.2289  -14.3424
            7   O5x O    26.9915  -12.2493
            8   O5x O    29.4181  -16.3909
            9   C1b C    27.0455  -15.0358
            10  C1b C    25.8120  -14.3366
            11  C1b C    24.6286  -15.0299
            12  C1b C    23.3951  -14.3309
            13  N1y N    22.2136  -15.0707
            14  C1x C    20.9800  -14.3715
            15  C1x C    22.2173  -16.4646
            16  C1x C    19.7966  -15.0648
            17  C1x C    20.9876  -17.1596
            18  N1y N    19.8004  -16.4589
            19  C8y C    18.5707  -17.1539
            20  N5x N    17.3836  -16.4531
            21  N5x N    18.5279  -18.5479
            22  C8x C    16.0841  -17.1481
            23  C8x C    17.3446  -19.2412
            24  C8x C    16.1110  -18.5405
            25  C1x C    31.9678  -13.3391
            26  C1x C    32.7876  -12.2098
            27  C1x C    31.9670  -11.0811
            28  C1x C    30.6399  -11.5128
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24    5   6 1
            25   17  18 1
            26   23  24 2
            27    1  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31    1  28 1
///
ENTRY       C06862            Obsolete  Compound
NAME        Transferred to D00248
///
ENTRY       C06863                      Compound
NAME        Butorphanol
FORMULA     C21H29NO2
MASS        327.2198
REMARK      Same as: D03197
DBLINKS     CAS: 42408-82-2
            PubChem: 9081
            ChEBI: 3242
            NIKKAJI: J16.487I
ATOM        24
            1   C1z C    22.1770  -15.4513
            2   C1z C    23.3388  -16.1310
            3   C8y C    22.1770  -14.0978
            4   C1x C    23.4607  -14.5800
            5   C1x C    20.9978  -16.1135
            6   C1y C    24.5939  -15.3990
            7   C1x C    23.3388  -17.4788
            8   O1a O    24.5122  -16.8863
            9   C8y C    23.3447  -13.4240
            10  C8x C    20.9919  -13.4240
            11  C1x C    25.7031  -14.5741
            12  C1x C    20.9861  -17.4671
            13  N1y N    25.7031  -16.0554
            14  C1x C    24.5878  -14.1095
            15  C1x C    22.1595  -18.1410
            16  C8x C    23.3447  -12.0703
            17  C8y C    20.9919  -12.0703
            18  C1b C    27.0508  -16.0554
            19  C8x C    22.1827  -11.3908
            20  O1a O    19.8243  -11.3908
            21  C1y C    27.7304  -17.2289
            22  C1x C    27.3819  -18.5360
            23  C1x C    29.0492  -17.5715
            24  C1x C    28.6948  -18.8786
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 2
            9     3  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    9  16 1
            16   10  17 2
            17   13  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24    9  14 1
            25   13  11 1 #Up
            26   12  15 1
            27   17  19 1
            28   23  24 1
///
ENTRY       C06865            Peptide   Compound
NAME        Calcitonin;
            Cibacalcin
FORMULA     C145H240N44O48S2
MASS        3429.7133
SEQUENCE    Cys Ser Asn Leu Ser Thr Cys Val Leu Gly Lys Leu Ser Gln Glu Leu
            His Lys Leu Gln Thr Tyr Pro Arg Thr Asn Thr Gly Ser Gly Thr
            Pro-NH2 (Disulfide bridge: 1-7)
  ORGANISM  Salmon
REMARK
COMMENT     Peptide
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
DBLINKS     CAS: 9007-12-9
            PubChem: 9082
            NIKKAJI: J949K
ATOM        239
            1   N1y N    40.6510  -22.0314
            2   C1y C    41.7828  -22.8442
            3   C5a C    40.6510  -20.6424
            4   C1x C    39.5395  -22.8442
            5   C5a C    42.9352  -22.0932
            6   C1x C    41.3403  -24.1718
            7   C1c C    39.4574  -19.9426
            8   O5a O    41.8652  -19.9426
            9   C1x C    39.9512  -24.1718
            10  N1b N    44.1595  -22.7517
            11  O5a O    42.9229  -20.7143
            12  C1b C    39.4780  -18.0699
            13  N1b N    38.2534  -20.6424
            14  C1c C    45.2195  -22.0624
            15  C8y C    38.3870  -17.3600
            16  C5a C    37.0392  -19.9426
            17  C5a C    46.2895  -22.6900
            18  C1b C    45.2502  -20.6218
            19  C8x C    37.1729  -18.0803
            20  C8x C    38.3769  -15.9399
            21  C1c C    35.8250  -20.6424
            22  O5a O    37.0598  -18.8827
            23  N1b N    46.2895  -24.0378
            24  O5a O    47.2053  -22.1344
            25  C1b C    44.2295  -20.0148
            26  C8x C    35.9384  -17.3806
            27  C8x C    37.1320  -15.2506
            28  N1b N    34.6520  -19.9426
            29  C1c C    35.8354  -22.0314
            30  C1c C    45.5796  -24.8405
            31  C1b C    44.2213  -18.7595
            32  C8y C    35.9178  -15.9710
            33  C5a C    33.4378  -20.6424
            34  C1a C    34.6520  -22.7910
            35  O1a O    37.0392  -22.7210
            36  C5a C    45.5692  -27.7627
            37  C1c C    44.2318  -24.8611
            38  N1b N    42.8858  -18.1111
            39  O1a O    34.6932  -15.2611
            40  C1c C    32.2236  -19.9426
            41  O5a O    33.4378  -21.8214
            42  N1b N    44.3860  -28.4625
            43  O5a O    46.7834  -28.4625
            44  C1a C    43.8776  -25.7500
            45  O1a O    43.5114  -23.6365
            46  C2c C    42.9042  -16.7014
            47  N1b N    31.0095  -20.6424
            48  C1b C    32.2236  -18.5536
            49  C1c C    43.1719  -27.7732
            50  N1a N    44.0876  -15.9298
            51  N2a N    41.6282  -16.0533
            52  C5a C    29.8263  -19.9426
            53  C1b C    31.0095  -17.8437
            54  C5a C    41.9577  -28.4932
            55  C1b C    43.1614  -26.6103
            56  C1c C    28.6121  -20.6424
            57  O5a O    29.8263  -18.5536
            58  C5a C    31.0095  -16.4648
            59  N1b N    40.7435  -27.8039
            60  O5a O    41.9083  -29.7920
            61  C5a C    41.6799  -26.2400
            62  N1b N    27.4081  -19.9426
            63  C1b C    28.6121  -22.0314
            64  N1a N    29.8263  -15.7549
            65  O5a O    32.2236  -15.7549
            66  C1c C    39.5600  -28.5037
            67  N1a N    41.5357  -24.9597
            68  O5a O    39.9842  -25.9622
            69  C5a C    26.2044  -20.6424
            70  C1c C    29.8263  -22.7210
            71  C5a C    38.3459  -27.8141
            72  C1c C    39.5705  -29.9028
            73  C1c C    24.9902  -19.9426
            74  O5a O    26.2044  -22.0314
            75  C1a C    29.8263  -24.0996
            76  C1a C    31.0095  -22.0314
            77  N1b N    37.1421  -28.5138
            78  O5a O    38.3357  -26.4250
            79  C1a C    38.3769  -30.5924
            80  O1a O    40.7948  -30.7014
            81  N1b N    23.7966  -20.6424
            82  C1b C    24.9902  -18.5536
            83  C1b C    35.9485  -27.8245
            84  C5a C    22.6030  -19.9426
            85  C1b C    23.7966  -17.8437
            86  C5a C    34.7448  -28.5138
            87  C1c C    21.3888  -20.6424
            88  O5a O    22.6030  -18.5536
            89  C1b C    23.7966  -16.4648
            90  N1b N    33.5306  -27.8451
            91  O5a O    34.7550  -29.9339
            92  C1b C    21.3888  -22.0314
            93  N1b N    20.1952  -19.9426
            94  C1b C    22.6030  -15.7549
            95  C1c C    32.3472  -28.5550
            96  C8y C    22.6030  -22.7210
            97  C5a C    18.9811  -20.6424
            98  N1a N    22.6030  -14.3760
            99  C5a C    31.1229  -27.8552
            100 C1b C    32.3472  -29.9339
            101 C8x C    23.8584  -22.1651
            102 N4x N    22.7367  -24.0996
            103 C1c C    17.7976  -19.9426
            104 O5a O    18.9811  -22.0314
            105 N1b N    29.9188  -28.5654
            106 O5a O    31.1229  -26.4662
            107 O1a O    31.1434  -30.6438
            108 N5x N    24.7843  -23.2044
            109 C8x C    24.1051  -24.3879
            110 N1b N    16.5834  -20.6424
            111 C1b C    17.7976  -18.5536
            112 C1b C    28.7252  -27.8758
            113 C5a C    15.3693  -19.9426
            114 C1c C    18.9811  -17.8437
            115 C5a C    27.5215  -28.5654
            116 C1c C    15.3693  -18.5536
            117 O5a O    14.1551  -20.6424
            118 C1a C    18.9605  -16.7632
            119 C1a C    19.9482  -18.3271
            120 N1b N    26.3073  -27.8863
            121 O5a O    27.5316  -29.9646
            122 N1b N    14.1551  -17.8437
            123 C1b C    16.5834  -17.8437
            124 C1c C    25.1033  -28.5860
            125 C5a C    14.1551  -16.4648
            126 C1b C    16.6021  -16.1458
            127 C5a C    23.8995  -27.8964
            128 C1c C    25.1239  -29.9852
            129 C1c C    12.9719  -15.7549
            130 O5a O    15.3693  -15.7549
            131 C6a C    17.6022  -15.1477
            132 N1y N    22.6749  -28.6167
            133 O5a O    23.8995  -26.7174
            134 C1a C    23.9201  -30.6849
            135 O1a O    26.3279  -30.6748
            136 N1b N    12.9719  -14.3760
            137 C1b C    11.7679  -16.4648
            138 O6a O    17.2730  -13.7998
            139 O6a O    18.8062  -15.6003
            140 C1y C    21.5124  -27.7732
            141 C1x C    22.2223  -29.9646
            142 C5a C    11.7679  -13.6763
            143 C1b C    11.7679  -17.8437
            144 C1x C    20.3701  -28.6167
            145 C5a C    21.5124  -26.3633
            146 C1x C    20.8126  -29.9646
            147 C1c C    11.7679  -12.2872
            148 O5a O    10.5746  -14.3760
            149 C5a C    12.8382  -18.9857
            150 N1a N    22.7471  -25.6534
            151 O5a O    20.2982  -25.6534
            152 N1b N    12.9719  -11.5979
            153 C1b C    10.5746  -11.5979
            154 N1a N    11.9738  -20.2204
            155 O5a O    14.1243  -18.9467
            156 C5a C    12.9719  -10.2086
            157 O1a O    10.5746  -10.3486
            158 C1c C    14.1551   -9.4987
            159 O5a O    11.7679   -9.4987
            160 N1b N    15.3693  -10.2086
            161 C1b C    14.1551   -8.1097
            162 C5a C    16.5834   -9.4987
            163 C1c C    12.9719   -7.4305
            164 C1c C    16.5834   -8.1097
            165 O5a O    17.7976  -10.2086
            166 C1a C    11.7679   -8.1097
            167 C1a C    12.9719   -6.0415
            168 N1b N    17.7976   -7.4305
            169 C1b C    15.3693   -7.4305
            170 C5a C    18.9811   -8.1097
            171 C1b C    15.3693   -6.0415
            172 C1b C    20.1952   -7.4305
            173 O5a O    18.9811   -9.4987
            174 C1b C    14.1551   -5.3212
            175 N1b N    21.3888   -8.1097
            176 C1b C    14.1551   -3.9527
            177 C5a C    22.6030   -7.4305
            178 N1a N    12.9719   -3.2634
            179 C1c C    23.7966   -8.1097
            180 O5a O    22.6030   -6.0415
            181 N1b N    24.9902   -7.4305
            182 C1b C    23.7966   -9.4987
            183 C5a C    26.2044   -8.1097
            184 C1c C    22.6030  -10.2086
            185 C1c C    27.4081   -7.4305
            186 O5a O    26.2044   -9.4987
            187 C1a C    22.6030  -11.5979
            188 C1a C    21.3888   -9.4987
            189 N1b N    28.6121   -8.1097
            190 C1c C    27.4081   -6.0415
            191 C5a C    29.8263   -7.4305
            192 C1a C    28.6121   -5.3212
            193 C1a C    26.2044   -5.3212
            194 C1c C    31.0095   -8.1097
            195 O5a O    29.8263   -6.0415
            196 N1b N    32.2236   -7.4305
            197 C1b C    31.0405  -11.7728
            198 C5a C    33.4378   -8.1097
            199 S3a S    32.1517  -12.4827
            200 C1c C    34.6520   -7.4305
            201 O5a O    33.4378   -9.4987
            202 S3a S    33.3555  -11.6287
            203 N1b N    35.8354   -8.1097
            204 C1c C    34.6520   -6.0415
            205 C1b C    34.6314  -12.4209
            206 C5a C    37.0392   -7.4305
            207 C1a C    33.4378   -5.3212
            208 O1a O    35.8354   -5.3212
            209 C1c C    35.7737  -11.6287
            210 C1c C    38.2534   -8.1097
            211 O5a O    37.0392   -6.0415
            212 C5a C    37.0084  -12.4209
            213 N1a N    35.7426  -10.2498
            214 N1b N    39.4574   -7.4305
            215 C1b C    38.2040   -9.2519
            216 N1b N    38.3151  -11.7212
            217 O5a O    37.0290  -13.3471
            218 C5a C    40.6510   -8.1097
            219 O1a O    37.1523   -9.5317
            220 C1c C    39.5395  -12.5239
            221 C1c C    41.8652   -7.4305
            222 O5a O    40.6510   -9.4987
            223 C5a C    40.7229  -11.7728
            224 C1b C    39.5480  -13.9851
            225 N1b N    43.0793   -8.1097
            226 C1b C    41.8652   -6.0415
            227 N1b N    42.0090  -12.4827
            228 O5a O    40.7210  -10.4867
            229 O1a O    40.7435  -14.7568
            230 C5a C    43.6556  -10.0543
            231 C1c C    43.0793   -5.3212
            232 C1c C    43.1614  -11.7728
            233 O5a O    44.7399  -10.0543
            234 C1a C    43.0793   -3.9527
            235 C1a C    44.2729   -6.0415
            236 C1b C    44.2318  -12.4621
            237 C5a C    45.5384  -11.7212
            238 N1a N    46.4954  -12.3592
            239 O5a O    45.6002  -10.7499
BOND        243
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   17  24 2
            24   18  25 1
            25   19  26 2
            26   20  27 1
            27   21  28 1
            28   21  29 1
            29   23  30 1
            30   25  31 1
            31   26  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 1
            37   31  38 1
            38   32  39 1
            39   33  40 1
            40   33  41 2
            41   36  42 1
            42   36  43 2
            43   37  44 1
            44   37  45 1
            45   38  46 1
            46   40  47 1
            47   40  48 1
            48   42  49 1
            49   46  50 1
            50   46  51 2
            51   47  52 1
            52   48  53 1
            53   49  54 1
            54   49  55 1
            55   52  56 1
            56   52  57 2
            57   53  58 1
            58   54  59 1
            59   54  60 2
            60   55  61 1
            61   56  62 1
            62   56  63 1
            63   58  64 1
            64   58  65 2
            65   59  66 1
            66   61  67 1
            67   61  68 2
            68   62  69 1
            69   63  70 1
            70   66  71 1
            71   66  72 1
            72   69  73 1
            73   69  74 2
            74   70  75 1
            75   70  76 1
            76   71  77 1
            77   71  78 2
            78   72  79 1
            79   72  80 1
            80   73  81 1
            81   73  82 1
            82   77  83 1
            83   81  84 1
            84   82  85 1
            85   83  86 1
            86   84  87 1
            87   84  88 2
            88   85  89 1
            89   86  90 1
            90   86  91 2
            91   87  92 1
            92   87  93 1
            93   89  94 1
            94   90  95 1
            95   92  96 1
            96   93  97 1
            97   94  98 1
            98   95  99 1
            99   95 100 1
            100  96 101 2
            101  96 102 1
            102  97 103 1
            103  97 104 2
            104  99 105 1
            105  99 106 2
            106 100 107 1
            107 101 108 1
            108 102 109 1
            109 103 110 1
            110 103 111 1
            111 105 112 1
            112 110 113 1
            113 111 114 1
            114 112 115 1
            115 113 116 1
            116 113 117 2
            117 114 118 1
            118 114 119 1
            119 115 120 1
            120 115 121 2
            121 116 122 1
            122 116 123 1
            123 120 124 1
            124 122 125 1
            125 123 126 1
            126 124 127 1
            127 124 128 1
            128 125 129 1
            129 125 130 2
            130 126 131 1
            131 127 132 1
            132 127 133 2
            133 128 134 1
            134 128 135 1
            135 129 136 1
            136 129 137 1
            137 131 138 1
            138 131 139 2
            139 132 140 1
            140 132 141 1
            141 136 142 1
            142 137 143 1
            143 140 144 1
            144 140 145 1
            145 141 146 1
            146 142 147 1
            147 142 148 2
            148 143 149 1
            149 145 150 1
            150 145 151 2
            151 147 152 1
            152 147 153 1
            153 149 154 1
            154 149 155 2
            155 152 156 1
            156 153 157 1
            157 156 158 1
            158 156 159 2
            159 158 160 1
            160 158 161 1
            161 160 162 1
            162 161 163 1
            163 162 164 1
            164 162 165 2
            165 163 166 1
            166 163 167 1
            167 164 168 1
            168 164 169 1
            169 168 170 1
            170 169 171 1
            171 170 172 1
            172 170 173 2
            173 171 174 1
            174 172 175 1
            175 174 176 1
            176 175 177 1
            177 176 178 1
            178 177 179 1
            179 177 180 2
            180 179 181 1
            181 179 182 1
            182 181 183 1
            183 182 184 1
            184 183 185 1
            185 183 186 2
            186 184 187 1
            187 184 188 1
            188 185 189 1
            189 185 190 1
            190 189 191 1
            191 190 192 1
            192 190 193 1
            193 191 194 1
            194 191 195 2
            195 194 196 1
            196 194 197 1
            197 196 198 1
            198 197 199 1
            199 198 200 1
            200 198 201 2
            201 199 202 1
            202 200 203 1
            203 200 204 1
            204 202 205 1
            205 203 206 1
            206 204 207 1
            207 204 208 1
            208 205 209 1
            209 206 210 1
            210 206 211 2
            211 209 212 1
            212 209 213 1
            213 210 214 1
            214 210 215 1
            215 212 216 1
            216 212 217 2
            217 214 218 1
            218 215 219 1
            219 216 220 1
            220 218 221 1
            221 218 222 2
            222 220 223 1
            223 220 224 1
            224 221 225 1
            225 221 226 1
            226 223 227 1
            227 223 228 2
            228 224 229 1
            229 225 230 1
            230 226 231 1
            231 227 232 1
            232 230 233 2
            233 231 234 1
            234 231 235 1
            235 232 236 1
            236 236 237 1
            237 237 238 1
            238 237 239 2
            239   6   9 1
            240  27  32 2
            241 108 109 2
            242 144 146 1
            243 230 232 1
///
ENTRY       C06866                      Compound
NAME        Capsaicin
FORMULA     C18H27NO3
MASS        305.1991
REMARK      Same as: D00250
COMMENT     transient receptor potential cation channel, subfamily V, member 1
            (TRPV1) agonist [KO:K05222]
REACTION    R09091
PATHWAY     ko00360  Phenylalanine metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
DBLINKS     CAS: 404-86-4
            PubChem: 9083
            ChEBI: 3374
            NIKKAJI: J1.529F
ATOM        22
            1   C8y C    14.3789  -14.5250
            2   C8x C    13.1676  -15.2238
            3   C8x C    14.3789  -13.1272
            4   C1b C    15.5904  -15.2238
            5   C8y C    11.9504  -14.5250
            6   C8x C    13.1676  -12.4226
            7   N1b N    16.8017  -14.5250
            8   C8y C    11.9504  -13.1272
            9   O2a O    10.7391  -15.2238
            10  C5a C    18.0189  -15.2179
            11  O1a O    10.7391  -12.4226
            12  C1a C     9.5219  -14.5307
            13  C1b C    19.2244  -14.5250
            14  O5a O    18.0189  -16.6216
            15  C1b C    20.4357  -15.2179
            16  C1b C    21.6529  -14.5190
            17  C1b C    22.8644  -15.2179
            18  C2b C    24.0816  -14.5190
            19  C2b C    25.2929  -15.2179
            20  C1c C    26.5042  -14.5190
            21  C1a C    27.7214  -15.2122
            22  C1a C    26.5042  -13.1156
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22    6   8 1
///
ENTRY       C06867            Obsolete  Compound
NAME        Transferred to D00251
///
ENTRY       C06868                      Compound
NAME        Carbamazepine
FORMULA     C15H12N2O
MASS        236.095
REMARK      Same as: D00252
COMMENT     Iminostilbene derivatives
REACTION    R08312 R08313 R08317
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.14.14.1
DBLINKS     CAS: 298-46-4
            PubChem: 9085
            ChEBI: 3387
            NIKKAJI: J8.590A
ATOM        18
            1   C8y C    25.8139  -16.0918
            2   N1y N    27.0679  -15.4768
            3   C8y C    28.3385  -16.0677
            4   C8y C    28.6646  -17.4200
            5   C8y C    25.5184  -17.4703
            6   C2x C    27.8110  -18.5337
            7   C2x C    26.4090  -18.5521
            8   C8x C    24.7745  -15.1529
            9   C8x C    23.4416  -15.5834
            10  C8x C    23.1462  -16.9619
            11  C8x C    24.1856  -17.9009
            12  C8x C    30.0177  -17.7825
            13  C8x C    31.0081  -16.7920
            14  C8x C    30.6456  -15.4389
            15  C8x C    29.2926  -15.0764
            16  C5a C    27.1235  -14.0772
            17  O5a O    25.8857  -13.3793
            18  N1a N    28.3127  -13.3740
BOND        20
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     1   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    5  11 2
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15   3 2
            18    2  16 1
            19   16  17 2
            20   16  18 1
///
ENTRY       C06869                      Compound
NAME        Carbenicillin
FORMULA     C17H18N2O6S
MASS        378.0886
REMARK      Same as: D07614
DBLINKS     CAS: 4697-36-3
            PubChem: 9086
            ChEBI: 3393
            NIKKAJI: J3.066J
ATOM        26
            1   C1y C    30.7376  -16.2564
            2   C5x C    30.7376  -17.6604
            3   N1y N    32.1417  -17.6604
            4   C1y C    32.1417  -16.2564
            5   C1y C    33.4771  -18.0944
            6   C1z C    34.3022  -16.9585
            7   S2x S    33.4771  -15.8224
            8   C1a C    35.2950  -17.9513
            9   C1a C    35.2950  -15.9656
            10  C6a C    33.9072  -19.4179
            11  O6a O    35.3111  -19.4179
            12  O6a O    33.0792  -20.5573
            13  N1b N    29.5245  -15.5561
            14  C5a C    28.3114  -16.2564
            15  O5x O    29.5245  -18.3608
            16  C1c C    27.0816  -15.5464
            17  C6a C    25.8826  -16.2388
            18  O5a O    28.3113  -17.6507
            19  O6a O    24.6962  -15.5538
            20  O6a O    25.8824  -17.6505
            21  C8y C    27.0816  -14.1490
            22  C8x C    28.3101  -13.4398
            23  C8x C    28.3100  -12.0389
            24  C8x C    27.0968  -11.3387
            25  C8x C    25.8684  -12.0480
            26  C8x C    25.8685  -13.4488
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 1
            18   16  17 1
            19   14  18 2
            20   17  19 1
            21   17  20 2
            22   16  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
///
ENTRY       C06870                      Compound
NAME        Carbidopa-levodopa
FORMULA     C10H14N2O4. C9H11NO4
MASS        423.1642
DBLINKS     CAS: 57308-51-7
            PubChem: 9087
            NIKKAJI: J490.583K
ATOM        30
            1   C8y C    22.2736  -15.3466
            2   C1b C    21.0658  -14.6464
            3   C8x C    22.2679  -16.7178
            4   C8x C    23.4641  -14.6405
            5   C1d C    19.8696  -15.3466
            6   C8y C    23.4641  -17.4063
            7   C8x C    24.6543  -15.3407
            8   C6a C    18.6734  -14.6464
            9   N1b N    19.8696  -16.7295
            10  C1a C    19.8520  -13.8120
            11  C8y C    24.6543  -16.7178
            12  O1a O    23.4641  -18.7834
            13  O6a O    17.4771  -15.3466
            14  O6a O    18.6734  -13.2576
            15  N1a N    18.6035  -17.5814
            16  O1a O    25.8505  -17.4063
            17  C8y C    33.0568  -15.4283
            18  C8x C    34.2646  -14.7164
            19  C8x C    33.0452  -16.8228
            20  C1b C    31.8431  -14.7281
            21  C8y C    35.4784  -15.4224
            22  C8x C    34.2646  -17.5230
            23  C1c C    30.6295  -15.4283
            24  C8y C    35.4784  -16.8228
            25  O1a O    36.6980  -14.7164
            26  C6a C    29.4157  -14.7281
            27  N1a N    30.6295  -16.8345
            28  O1a O    36.6980  -17.5230
            29  O6a O    28.1961  -15.4283
            30  O6a O    29.4157  -13.3217
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16    7  11 1
            17   17  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 2
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   23  26 1
            26   23  27 1 #Down
            27   24  28 1
            28   26  29 1
            29   26  30 2
            30   22  24 2
///
ENTRY       C06871                      Compound
NAME        Carbinoxamine
FORMULA     C16H19ClN2O
MASS        290.1186
REMARK      Same as: D07617
DBLINKS     CAS: 486-16-8
            PubChem: 9088
            ChEBI: 3398
            NIKKAJI: J6.006B
ATOM        20
            1   C8x C    29.4299  -20.0457
            2   C8x C    29.4299  -21.4475
            3   C8x C    28.2384  -22.1485
            4   C8x C    26.9767  -21.4475
            5   C8y C    26.9767  -20.0457
            6   N5x N    28.2384  -19.3448
            7   C8x C    24.5936  -21.4475
            8   C8y C    24.5936  -20.0457
            9   C1c C    25.7852  -19.3448
            10  C8x C    23.3320  -22.1485
            11  C8y C    22.1404  -21.4475
            12  C8x C    22.1404  -20.0457
            13  C8x C    23.3320  -19.3448
            14  X   Cl   20.9489  -22.1485
            15  O2a O    25.7852  -17.9430
            16  C1b C    26.9992  -17.2421
            17  C1b C    28.1962  -17.9334
            18  N1c N    29.3852  -17.2470
            19  C1a C    30.5779  -17.9359
            20  C1a C    29.3854  -15.8404
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15   11  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
///
ENTRY       C06872                      Compound
NAME        Carboprost
FORMULA     C21H36O5
MASS        368.2563
REMARK      Same as: D02343
DBLINKS     CAS: 35700-23-3
            PubChem: 9089
            ChEBI: 3403
            NIKKAJI: J17.442D
ATOM        26
            1   C1b C    28.2575  -13.9650
            2   C1b C    29.4497  -14.6534
            3   C1b C    30.6420  -13.9650
            4   C6a C    31.8343  -14.6534
            5   O6a O    33.0266  -13.9650
            6   C1y C    23.2596  -16.4431
            7   C1y C    23.2596  -15.0664
            8   C1y C    21.9517  -14.6534
            9   C1x C    21.1258  -15.7548
            10  C1y C    21.9517  -16.8562
            11  O1a O    21.5309  -13.3426
            12  O1a O    21.5309  -18.1671
            13  C1b C    24.4519  -13.9650
            14  C2b C    25.5755  -14.6534
            15  C2b C    27.1587  -14.6534
            16  O6a O    31.8343  -16.0298
            17  C2b C    24.4519  -17.6134
            18  C2b C    25.6443  -16.9250
            19  C1d C    26.8365  -17.6134
            20  C1b C    28.0288  -16.9250
            21  C1b C    29.2212  -17.6134
            22  C1b C    30.4134  -16.9250
            23  C1b C    31.6057  -17.6134
            24  O1a O    27.8101  -18.5868
            25  C1a C    32.7854  -16.9322
            26  C1a C    25.8472  -18.6027
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     6  10 1
            10    8  11 1 #Down
            11   10  12 1 #Down
            12    7  13 1 #Down
            13   13  14 1
            14   14  15 2
            15    1  15 1
            16    4  16 2
            17    6  17 1 #Up
            18   17  18 2
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   19  24 1 #Down
            25   23  25 1
            26   19  26 1 #Up
///
ENTRY       C06873            Obsolete  Compound
NAME        Transferred to D00254
///
ENTRY       C06874                      Compound
NAME        Carteolol
FORMULA     C16H24N2O3
MASS        292.1787
REMARK      Same as: D07624
DBLINKS     CAS: 51781-06-7
            PubChem: 9091
            ChEBI: 3437
            NIKKAJI: J13.087G
ATOM        21
            1   C1x C     9.9400   -8.1200
            2   C5x C     9.9400   -9.5200
            3   N1x N    11.1524  -10.2200
            4   C8y C    12.3649   -9.5200
            5   C8y C    12.3649   -8.1200
            6   C1x C    11.1524   -7.4200
            7   C8x C    13.5773  -10.2200
            8   C8x C    14.7897   -9.5200
            9   C8x C    14.7897   -8.1200
            10  C8y C    13.5773   -7.4200
            11  O5x O     8.7276  -10.2200
            12  O2a O    13.5773   -6.0200
            13  C1b C    14.7918   -5.3188
            14  C1c C    15.9883   -6.0098
            15  C1b C    17.1751   -5.3246
            16  O1a O    15.9884   -7.4197
            17  N1b N    18.3666   -6.0128
            18  C1d C    19.5560   -5.3261
            19  C1a C    20.7515   -4.6359
            20  C1a C    20.2465   -6.5227
            21  C1a C    18.8471   -4.0978
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    2  11 2
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
///
ENTRY       C06875                      Compound
NAME        Carvedilol
FORMULA     C24H26N2O4
MASS        406.1893
REMARK      Same as: D00255
DBLINKS     CAS: 72956-09-3
            PubChem: 9092
            ChEBI: 3441
            NIKKAJI: J33.955E
ATOM        30
            1   C8y C    17.5000  -16.5200
            2   C8y C    16.1700  -16.0300
            3   C8y C    17.5000  -17.9200
            4   C8y C    18.7600  -15.8200
            5   C8y C    15.3300  -17.1500
            6   C8x C    15.6800  -14.7000
            7   N4x N    16.1700  -18.3400
            8   C8x C    18.6900  -18.6200
            9   C8x C    19.9500  -16.5200
            10  O2a O    18.7600  -14.4200
            11  C8x C    13.9300  -16.9400
            12  C8x C    14.2800  -14.5600
            13  C8x C    19.9500  -17.9200
            14  C1b C    20.0200  -13.7200
            15  C8x C    13.4400  -15.6800
            16  C1c C    21.2100  -14.4900
            17  C1b C    22.4700  -13.7900
            18  O1a O    21.2100  -15.8900
            19  N1b N    23.5900  -14.5600
            20  C1b C    24.8500  -13.8600
            21  C1b C    26.0400  -14.5600
            22  O2a O    27.2300  -13.9300
            23  C8y C    28.4900  -14.6300
            24  C8y C    28.4900  -16.0300
            25  C8x C    29.6800  -14.0000
            26  C8x C    29.6100  -16.8000
            27  O2a O    27.2300  -16.6600
            28  C8x C    30.8700  -14.7000
            29  C8x C    30.8700  -16.1000
            30  C1a C    25.9700  -15.9600
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   14  16 1
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 2
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 2
            28   26  29 2
            29   27  30 1
            30    5   7 1
            31    9  13 1
            32   12  15 1
            33   28  29 1
///
ENTRY       C06876                      Compound
NAME        Nitrosobenzene
FORMULA     C6H5NO
MASS        107.0371
REACTION    R05400 R05401
PATHWAY     ko00626  Naphthalene and anthracene degradation
ENZYME      1.7.1.-
DBLINKS     CAS: 586-96-9
            PubChem: 9093
            ChEBI: 27986
            PDB-CCD: NBE
            3DMET: B01057
            NIKKAJI: J71.610C
ATOM        8
            1   C8y C    -0.0897    0.3621
            2   C8x C    -0.8034   -0.0517
            3   C8x C     0.6241   -0.0517
            4   N2b N    -0.0862    1.1862
            5   C8x C    -0.8034   -0.8759
            6   C8x C     0.6241   -0.8759
            7   O3a O     0.6276    1.5966
            8   C8x C    -0.0897   -1.2897
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   8 2
///
ENTRY       C06877                      Compound
NAME        Cefaclor
FORMULA     C15H14ClN3O4S
MASS        367.0394
REMARK      Same as: D00256
DBLINKS     CAS: 53994-73-3
            PubChem: 9094
            ChEBI: 3478
            NIKKAJI: J3.196H
ATOM        24
            1   C1y C    29.5842  -14.8853
            2   N1y N    29.5842  -16.2838
            3   C2y C    30.7954  -16.9829
            4   C2y C    32.0066  -16.2838
            5   C1x C    32.0066  -14.8853
            6   S2x S    30.7954  -14.1860
            7   C1y C    28.1857  -14.8853
            8   C5x C    28.1857  -16.2838
            9   N1b N    26.9746  -14.1860
            10  C5a C    25.7632  -14.8853
            11  O5a O    25.7632  -16.2838
            12  O5x O    26.9746  -16.9829
            13  C1c C    24.5521  -14.1860
            14  X   Cl   33.2364  -16.9941
            15  C6a C    30.7954  -18.3813
            16  O6a O    29.5674  -19.0904
            17  O6a O    31.9896  -19.0709
            18  C8y C    23.3215  -14.8969
            19  C8x C    22.1119  -14.1985
            20  C8x C    20.9021  -14.8969
            21  C8x C    20.9021  -16.2937
            22  C8x C    22.1119  -16.9921
            23  C8x C    23.3215  -16.2937
            24  N1a N    24.5521  -12.7829
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
///
ENTRY       C06878                      Compound
NAME        Cefadroxil
FORMULA     C16H17N3O5S
MASS        363.0889
REMARK      Same as: D00257
DBLINKS     CAS: 50370-12-2
            PubChem: 9095
            ChEBI: 3479
            NIKKAJI: J3.187I
ATOM        25
            1   C1y C    30.2264  -14.8915
            2   N1y N    30.2264  -16.2906
            3   C2y C    31.4381  -16.9900
            4   C2y C    32.6498  -16.2906
            5   C1x C    32.6498  -14.8915
            6   S2x S    31.4381  -14.1919
            7   C1y C    28.8273  -14.8915
            8   C5x C    28.8273  -16.2906
            9   N1b N    27.6157  -14.1919
            10  C5a C    26.4038  -14.8915
            11  O5a O    26.4038  -16.2906
            12  O5x O    27.6157  -16.9900
            13  C1c C    25.1922  -14.1919
            14  C1a C    33.8801  -17.0012
            15  C6a C    31.4381  -18.3890
            16  O6a O    30.2096  -19.0984
            17  O6a O    32.6328  -19.0789
            18  C8y C    23.9610  -14.9031
            19  C8x C    22.7509  -14.2044
            20  C8x C    21.5407  -14.9031
            21  C8y C    21.5407  -16.3005
            22  C8x C    22.7509  -16.9992
            23  C8x C    23.9610  -16.3005
            24  N1a N    25.1922  -12.7883
            25  O1a O    20.3421  -16.9928
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   21  25 1
///
ENTRY       C06879                      Compound
NAME        Cefamandole
FORMULA     C18H18N6O5S2
MASS        462.078
REMARK      Same as: D02344
DBLINKS     CAS: 34444-01-4
            PubChem: 9096
            ChEBI: 3480
            NIKKAJI: J17.432G
ATOM        31
            1   C1y C    27.2792  -14.8876
            2   N1y N    27.2792  -16.2863
            3   C2y C    28.4906  -16.9855
            4   C2y C    29.7019  -16.2863
            5   C1x C    29.7019  -14.8876
            6   S2x S    28.4906  -14.1883
            7   C1y C    25.8804  -14.8876
            8   C5x C    25.8804  -16.2863
            9   N1b N    24.6692  -14.1883
            10  C5a C    23.4577  -14.8876
            11  O5a O    23.4577  -16.2863
            12  O5x O    24.6692  -16.9855
            13  C1c C    22.2464  -14.1883
            14  C1b C    30.9319  -16.9967
            15  C6a C    28.4906  -18.3841
            16  O6a O    27.2624  -19.0933
            17  O6a O    29.6850  -19.0739
            18  C8y C    21.0155  -14.8993
            19  C8x C    19.8056  -14.2008
            20  C8x C    18.5958  -14.8993
            21  C8x C    18.5958  -16.2962
            22  C8x C    19.8056  -16.9947
            23  C8x C    21.0155  -16.2962
            24  O1a O    22.2464  -12.7850
            25  S2a S    32.1482  -16.2947
            26  C8y C    33.3592  -16.9942
            27  N5x N    33.8113  -18.3159
            28  N5x N    35.2108  -18.3680
            29  N5x N    35.6263  -16.9614
            30  N4y N    34.4835  -16.1532
            31  C1a C    34.5349  -14.7614
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 1
///
ENTRY       C06880                      Compound
NAME        Cefazolin
FORMULA     C14H14N8O4S3
MASS        454.03
REMARK      Same as: D02299
DBLINKS     CAS: 25953-19-9
            PubChem: 9097
            ChEBI: 474053
            NIKKAJI: J17.146H
ATOM        29
            1   C1y C    26.5889  -19.9650
            2   N1y N    26.5889  -21.3607
            3   C2y C    27.7978  -22.0584
            4   C2y C    29.0064  -21.3607
            5   C1x C    29.0064  -19.9650
            6   S2x S    27.7978  -19.2671
            7   C1y C    25.1931  -19.9650
            8   C5x C    25.1931  -21.3607
            9   N1b N    23.9845  -19.2671
            10  C5a C    22.7756  -19.9650
            11  O5a O    22.7756  -21.3607
            12  O5x O    23.9845  -22.0584
            13  C1b C    21.5669  -19.2671
            14  C1b C    30.2337  -22.0696
            15  C6a C    27.7978  -23.4540
            16  O6a O    26.5721  -24.1618
            17  O6a O    28.9894  -24.1423
            18  N4y N    20.3387  -19.9766
            19  S2a S    31.4474  -21.3691
            20  C8y C    32.6558  -22.0671
            21  N5x N    33.0918  -23.3916
            22  N5x N    34.4885  -23.3904
            23  C8y C    34.9189  -22.0617
            24  S2x S    33.7882  -21.2417
            25  C1a C    36.3146  -22.0303
            26  C8x C    19.1871  -19.1657
            27  N5x N    18.0554  -20.0106
            28  N5x N    18.5091  -21.3480
            29  N5x N    19.9213  -21.3299
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   23  25 1
            28   18  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   18  29 1
///
ENTRY       C06881                      Compound
NAME        Cefixime
FORMULA     C16H15N5O7S2
MASS        453.0413
REMARK      Same as: D00258
DBLINKS     CAS: 79350-37-1
            PubChem: 9098
            ChEBI: 472657
            NIKKAJI: J22.201A
ATOM        30
            1   C1y C    34.3647  -18.5644
            2   N1y N    34.3647  -19.9537
            3   C2y C    35.5679  -20.6481
            4   C2y C    36.7710  -19.9537
            5   C1x C    36.7710  -18.5644
            6   S2x S    35.5679  -17.8698
            7   C1y C    32.9753  -18.5644
            8   C5x C    32.9753  -19.9537
            9   N1b N    31.7724  -17.8698
            10  C5a C    30.5690  -18.5644
            11  O5a O    30.5690  -19.9537
            12  O5x O    31.7724  -20.6481
            13  C2c C    29.3658  -17.8698
            14  C2b C    37.9926  -20.6592
            15  C8y C    28.1434  -18.5760
            16  C2a C    39.2007  -19.9620
            17  C8x C    27.0207  -17.7353
            18  S2x S    25.8700  -18.5429
            19  C8y C    26.2823  -19.9567
            20  N5x N    27.6880  -19.9100
            21  N2b N    29.3657  -16.4591
            22  C6a C    35.5679  -22.0601
            23  O6a O    34.3608  -22.7569
            24  O6a O    36.7875  -22.7641
            25  N1a N    25.4270  -21.0941
            26  O2a O    30.6077  -15.7419
            27  C1b C    30.6076  -14.3501
            28  C6a C    31.8068  -13.6576
            29  O6a O    32.9958  -14.3441
            30  O6a O    31.8068  -12.2503
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24    3  22 1
            25   22  23 2
            26   22  24 1
            27   19  25 1
            28   21  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 2
            32   28  30 1
///
ENTRY       C06882                      Compound
NAME        Cefonicid
FORMULA     C18H18N6O8S3
MASS        542.0348
REMARK      Same as: D07644
DBLINKS     CAS: 61270-58-4
            PubChem: 9099
            ChEBI: 3491
            NIKKAJI: J18.085H
ATOM        35
            1   C1y C    25.8855  -14.8910
            2   N1y N    25.8855  -16.2900
            3   C2y C    27.0971  -16.9894
            4   C2y C    28.3088  -16.2900
            5   C1x C    28.3088  -14.8910
            6   S2x S    27.0971  -14.1915
            7   C1y C    24.4864  -14.8910
            8   C5x C    24.4864  -16.2900
            9   N1b N    23.2750  -14.1915
            10  C5a C    22.0632  -14.8910
            11  O5a O    22.0632  -16.2900
            12  O5x O    23.2750  -16.9894
            13  C1c C    20.8516  -14.1915
            14  C1b C    29.5390  -17.0005
            15  C6a C    27.0971  -18.3882
            16  O6a O    25.8687  -19.0977
            17  O6a O    28.2918  -19.0782
            18  C8y C    19.6205  -14.9026
            19  C8x C    18.4103  -14.2039
            20  C8x C    17.2002  -14.9026
            21  C8x C    17.2002  -16.2998
            22  C8x C    18.4103  -16.9986
            23  C8x C    19.6205  -16.2998
            24  O1a O    20.8516  -12.7878
            25  S2a S    30.7555  -16.2984
            26  C8y C    31.9669  -16.9981
            27  N5x N    32.3908  -18.2438
            28  N5x N    33.7904  -18.2742
            29  N5x N    34.2520  -16.9525
            30  N4y N    33.1375  -16.1052
            31  C1b C    33.1362  -14.6947
            32  S4a S    34.3331  -14.0023
            33  O1d O    35.5460  -13.3021
            34  O1d O    33.6283  -12.7824
            35  O1d O    35.0294  -15.2074
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 2
            38   32  35 2
///
ENTRY       C06883                      Compound
NAME        Cefoperazone
FORMULA     C25H27N9O8S2
MASS        645.1424
REMARK      Same as: D07645
DBLINKS     CAS: 62893-19-0
            PubChem: 9100
            ChEBI: 3493
            NIKKAJI: J19.295C
ATOM        44
            1   C1y C    29.6817  -17.0783
            2   N1y N    29.6817  -18.4719
            3   C2y C    30.8886  -19.1685
            4   C2y C    32.0955  -18.4719
            5   C1x C    32.0955  -17.0783
            6   S2x S    30.8886  -16.3814
            7   C1y C    28.2879  -17.0783
            8   C5x C    28.2879  -18.4719
            9   N1b N    27.0812  -16.3814
            10  C5a C    25.8741  -17.0783
            11  O5a O    25.8741  -18.4719
            12  O5x O    27.0812  -19.1685
            13  C1c C    24.6673  -16.3814
            14  C1b C    33.3209  -19.1797
            15  C6a C    30.8886  -20.5619
            16  O6a O    29.6649  -21.2685
            17  O6a O    32.0786  -21.2491
            18  N1b N    23.4408  -17.0898
            19  C5a C    22.2354  -16.3938
            20  N1y N    21.0300  -17.0898
            21  S2a S    34.5327  -18.4802
            22  C8y C    35.7393  -19.1771
            23  N5x N    36.1247  -20.5129
            24  N5x N    37.5184  -20.4935
            25  N5x N    37.9972  -19.2538
            26  N4y N    36.8994  -18.3937
            27  O5a O    22.2355  -15.0005
            28  C5x C    19.8332  -16.3988
            29  C5x C    18.6259  -17.0957
            30  N1y N    18.6258  -18.4898
            31  C1x C    19.8227  -19.1808
            32  C1x C    21.0299  -18.4840
            33  O5x O    19.8332  -15.0007
            34  O5x O    17.4000  -16.3877
            35  C1b C    17.4037  -19.1955
            36  C1a C    16.2018  -18.5019
            37  C1a C    36.8784  -16.9810
            38  C8y C    24.6675  -14.9334
            39  C8x C    25.8873  -14.2292
            40  C8x C    25.8873  -12.8087
            41  C8y C    24.6573  -12.0984
            42  C8x C    23.4375  -12.8027
            43  C8x C    23.4374  -14.2230
            44  O1a O    24.6574  -10.6720
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   14  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   22  26 1
            29   19  27 2
            30   20  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   20  32 1
            36   28  33 2
            37   29  34 2
            38   30  35 1
            39   35  36 1
            40   26  37 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   38  43 1
            47   41  44 1
            48   13  38 1 #Down
///
ENTRY       C06884                      Compound
NAME        Ceforanide
FORMULA     C20H21N7O6S2
MASS        519.0995
REMARK      Same as: D00259
DBLINKS     CAS: 60925-61-3
            PubChem: 9101
            ChEBI: 3495
            NIKKAJI: J39.141G
ATOM        35
            1   C1y C    26.7060  -15.2843
            2   N1y N    26.7060  -16.6717
            3   C2y C    27.9075  -17.3652
            4   C2y C    29.1091  -16.6717
            5   C1x C    29.1091  -15.2843
            6   S2x S    27.9075  -14.5906
            7   C1y C    25.3186  -15.2843
            8   C5x C    25.3186  -16.6717
            9   N1b N    24.1172  -14.5906
            10  C5a C    22.9157  -15.2843
            11  O5a O    22.9157  -16.6717
            12  O5x O    24.1172  -17.3652
            13  C1b C    21.7143  -14.5906
            14  C1b C    30.3289  -17.3763
            15  C6a C    27.9075  -18.7525
            16  O6a O    26.6893  -19.4560
            17  O6a O    29.0922  -19.4364
            18  C8y C    20.4933  -15.2959
            19  S2a S    31.5352  -16.6800
            20  C8y C    32.7364  -17.3738
            21  N5x N    33.2077  -18.6776
            22  N5x N    34.5953  -18.7061
            23  N5x N    34.9842  -17.3027
            24  N4y N    33.8368  -16.5212
            25  C1b C    33.8368  -15.1083
            26  C6a C    35.0798  -14.3908
            27  O6a O    36.2838  -15.0862
            28  O6a O    35.0801  -12.9675
            29  C8y C    19.2447  -14.5750
            30  C8x C    18.0177  -15.2834
            31  C8x C    18.0176  -16.7003
            32  C8x C    19.2662  -17.4213
            33  C8x C    20.4932  -16.7128
            34  C1b C    19.2449  -13.1797
            35  N1a N    18.0254  -12.4753
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   20  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   18  29 2
            32   29  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   18  33 1
            37   29  34 1
            38   34  35 1
///
ENTRY       C06885                      Compound
NAME        Cefotaxime
FORMULA     C16H17N5O7S2
MASS        455.0569
REMARK      Same as: D07647
DBLINKS     CAS: 63527-52-6
            PubChem: 9102
            ChEBI: 204928
            PDB-CCD: CE3
            NIKKAJI: J18.743G
ATOM        30
            1   C1y C    32.7077  -17.8441
            2   N1y N    32.7077  -19.2440
            3   C2y C    33.8977  -19.9440
            4   C2y C    35.0877  -19.2440
            5   C1x C    35.0877  -17.8441
            6   S2x S    33.8977  -17.1441
            7   C1y C    31.3078  -17.8441
            8   C5x C    31.3078  -19.2440
            9   N1b N    30.0477  -17.1441
            10  C5a C    28.8577  -17.8441
            11  O5a O    28.8577  -19.2440
            12  O5x O    30.0477  -19.9440
            13  C2c C    27.6677  -17.1441
            14  C1b C    36.3477  -19.9440
            15  C8y C    26.4077  -17.8441
            16  C8x C    25.3577  -17.0040
            17  S2x S    24.1678  -17.7740
            18  C8y C    24.5878  -19.1741
            19  N5x N    25.9877  -19.1741
            20  N2b N    27.6677  -15.7440
            21  C6a C    33.8977  -21.3440
            22  O6a O    35.0877  -22.0441
            23  O6a O    32.6378  -22.0441
            24  N1a N    23.7477  -20.2940
            25  O7a O    37.5528  -19.2214
            26  C7a C    38.7738  -19.8996
            27  C1a C    39.9585  -19.1889
            28  O6a O    38.7738  -21.2997
            29  O2a O    28.8670  -15.0580
            30  C1a C    28.8670  -13.6580
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   18  24 1
            27   14  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   20  29 1
            32   29  30 1
///
ENTRY       C06886                      Compound
NAME        Cefotetan
FORMULA     C17H17N7O8S4
MASS        575.0021
REMARK      Same as: D00260
DBLINKS     CAS: 69712-56-7
            PubChem: 9103
            ChEBI: 3499
            NIKKAJI: J34.283A
ATOM        36
            1   C1y C    28.1355  -16.1360
            2   N1y N    28.1355  -17.5059
            3   C2y C    29.3219  -18.1907
            4   C2y C    30.5083  -17.5059
            5   C1x C    30.5083  -16.1360
            6   S2x S    29.3219  -15.4510
            7   C1z C    26.7655  -16.1360
            8   C5x C    26.7655  -17.5059
            9   N1b N    25.5793  -15.4510
            10  C5a C    24.3929  -16.1360
            11  O5a O    24.3929  -17.5059
            12  O5x O    25.5793  -18.1907
            13  C1y C    23.2066  -15.4510
            14  C1b C    31.7127  -18.2017
            15  C6a C    29.3219  -19.5605
            16  O6a O    28.1190  -20.2551
            17  O6a O    30.4916  -20.2358
            18  S2a S    32.9038  -17.5141
            19  C8y C    34.0899  -18.1992
            20  N5x N    34.5552  -19.4865
            21  N5x N    35.9254  -19.4447
            22  N5x N    36.3095  -18.1289
            23  N4y N    35.1764  -17.3573
            24  O2a O    26.7655  -13.9436
            25  C1a C    27.9493  -13.2601
            26  C1a C    35.1764  -15.9622
            27  S2x S    22.8474  -14.1101
            28  C2y C    21.5065  -14.4693
            29  S2x S    21.8657  -15.8102
            30  C2c C    20.2771  -13.7590
            31  C5a C    19.0656  -14.4579
            32  C6a C    20.2777  -12.3790
            33  N1a N    17.8878  -13.7775
            34  O5a O    19.0647  -15.8762
            35  O6a O    21.4976  -11.6755
            36  O6a O    19.0743  -11.6836
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   14  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   19  23 1
            26    7  24 1 #Down
            27   24  25 1
            28   23  26 1
            29   13  27 1
            30   27  28 1
            31   28  29 1
            32   13  29 1
            33   28  30 2
            34   30  31 1
            35   30  32 1
            36   31  33 1
            37   31  34 2
            38   32  35 1
            39   32  36 2
///
ENTRY       C06887                      Compound
NAME        Cefoxitin
FORMULA     C16H17N3O7S2
MASS        427.0508
REMARK      Same as: D02345
DBLINKS     CAS: 35607-66-0
            PubChem: 9104
            ChEBI: 209807
            PDB-CCD: CFX
            NIKKAJI: J17.441F
ATOM        28
            1   C1y C    27.7461  -15.3839
            2   N1y N    27.7461  -16.7490
            3   C2y C    28.9283  -17.4313
            4   C2y C    30.1104  -16.7490
            5   C1x C    30.1104  -15.3839
            6   S2x S    28.9283  -14.7015
            7   C1z C    26.3810  -15.3839
            8   C5x C    26.3810  -16.7490
            9   N1b N    25.1991  -14.7015
            10  C5a C    24.0170  -15.3839
            11  O5a O    24.0170  -16.7490
            12  O5x O    25.1991  -17.4313
            13  C1b C    22.8349  -14.7015
            14  C1b C    31.3106  -17.4423
            15  C6a C    28.9283  -18.7961
            16  O6a O    27.7297  -19.4882
            17  O6a O    30.0937  -19.4691
            18  O2a O    26.3810  -13.1996
            19  C1a C    27.5606  -12.5184
            20  O7a O    32.4982  -16.7572
            21  C7a C    33.6989  -17.4511
            22  N1a N    34.8805  -16.7695
            23  O6a O    33.6986  -18.8617
            24  C8y C    21.6426  -15.3894
            25  S2x S    20.5184  -14.5554
            26  C8x C    19.3798  -15.3651
            27  C8x C    19.7979  -16.6982
            28  C8x C    21.1950  -16.7125
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19    7  18 1 #Down
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   13  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   24  28 2
///
ENTRY       C06888                      Compound
NAME        Cefprozil;
            Cefprozil anhydrous
FORMULA     C18H19N3O5S
MASS        389.1045
REMARK      Same as: D07651
DBLINKS     CAS: 92665-29-7
            PubChem: 9105
            ChEBI: 3506
            NIKKAJI: J363.502C
ATOM        27
            1   C1y C    28.9784  -14.8977
            2   N1y N    28.9784  -16.2974
            3   C2y C    30.1906  -16.9971
            4   C2y C    31.4028  -16.2974
            5   C1x C    31.4028  -14.8977
            6   S2x S    30.1906  -14.1979
            7   C1y C    27.5787  -14.8977
            8   C5x C    27.5787  -16.2974
            9   N1b N    26.3666  -14.1979
            10  C5a C    25.1541  -14.8977
            11  O5a O    25.1541  -16.2974
            12  O5x O    26.3666  -16.9971
            13  C1c C    23.9420  -14.1979
            14  C2b C    32.6336  -17.0083
            15  C6a C    30.1906  -18.3967
            16  O6a O    28.9615  -19.1064
            17  O6a O    31.3858  -19.0869
            18  C8y C    22.7103  -14.9094
            19  C8x C    21.4997  -14.2104
            20  C8x C    20.2890  -14.9094
            21  C8y C    20.2890  -16.3073
            22  C8x C    21.4997  -17.0063
            23  C8x C    22.7103  -16.3073
            24  N1a N    23.9420  -12.7937
            25  O1a O    19.0899  -16.9999
            26  C2b C    33.8427  -16.3104
            27  C1a C    35.0441  -17.0045
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   21  25 1
            28   14  26 2
            29   26  27 1
///
ENTRY       C06889                      Compound
NAME        Ceftazidime
FORMULA     C22H22N6O7S2
MASS        546.0991
REMARK      Same as: D07654
DBLINKS     CAS: 72558-82-8
            PubChem: 9106
            ChEBI: 3508
            NIKKAJI: J117.701J
ATOM        37
            1   C1y C    32.7765  -19.2597
            2   N1y N    32.7765  -20.6604
            3   C2y C    33.9671  -21.3607
            4   C2y C    35.1577  -20.6604
            5   C1x C    35.1577  -19.2597
            6   S2x S    33.9671  -18.5594
            7   C1y C    31.3758  -19.2597
            8   C5x C    31.3758  -20.6604
            9   N1b N    30.1152  -18.5594
            10  C5a C    28.9246  -19.2597
            11  O5a O    28.9246  -20.6604
            12  O5x O    30.1152  -21.3607
            13  C2c C    27.7340  -18.5594
            14  C1b C    36.4184  -21.3607
            15  C8y C    26.4734  -19.2597
            16  C8x C    25.4229  -18.4193
            17  S2x S    24.2323  -19.1897
            18  C8y C    24.6525  -20.5904
            19  N5x N    26.0532  -20.5904
            20  N2b N    27.7340  -17.1587
            21  C6a C    33.9671  -22.7614
            22  O7a O    35.1577  -23.4618 #-
            23  O6a O    32.7065  -23.4618
            24  N1a N    23.8121  -21.7109
            25  N5y N    37.6089  -20.5904 #+
            26  C8x C    38.7995  -21.2907
            27  C8x C    39.9901  -20.5904
            28  C8x C    39.9901  -19.1897
            29  C8x C    38.7995  -18.4893
            30  C8x C    37.6089  -19.1897
            31  O2a O    28.9246  -16.4583
            32  C1d C    28.9246  -15.0576
            33  C1a C    28.9246  -13.6569
            34  C6a C    30.3253  -15.0576
            35  C1a C    27.5239  -15.0576
            36  O6a O    31.0257  -16.2482
            37  O6a O    31.0257  -13.8670
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   18  24 1
            27   14  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   20  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
            39   34  36 1
            40   34  37 2
///
ENTRY       C06890                      Compound
NAME        Ceftizoxime
FORMULA     C13H13N5O5S2
MASS        383.0358
REMARK      Same as: D07658
DBLINKS     CAS: 68401-81-0
            PubChem: 9107
            ChEBI: 553473
            NIKKAJI: J37.178E
ATOM        25
            1   C1y C    28.3762  -18.8054
            2   N1y N    28.3762  -20.1969
            3   C2y C    29.5815  -20.8926
            4   C2x C    30.7865  -20.1969
            5   C1x C    30.7865  -18.8054
            6   S2x S    29.5815  -18.1097
            7   C1y C    26.9846  -18.8054
            8   C5x C    26.9846  -20.1969
            9   N1b N    25.7798  -18.1097
            10  C5a C    24.5746  -18.8054
            11  O5a O    24.5746  -20.1969
            12  O5x O    25.7798  -20.8926
            13  C2c C    23.3694  -18.1097
            14  C8y C    22.1451  -18.8170
            15  C8x C    21.0127  -17.9852
            16  S2x S    19.8670  -18.8035
            17  C8y C    20.2912  -20.2160
            18  N5x N    21.6991  -20.1574
            19  N2b N    23.3693  -16.6968
            20  C6a C    29.5815  -22.3009
            21  O6a O    30.7972  -23.0028
            22  O6a O    28.3673  -23.0020
            23  N1a N    19.4862  -21.3463
            24  O2a O    24.5751  -16.0008
            25  C1a C    24.5751  -14.6008
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   13  19 2
            22    3  20 1
            23   20  21 1
            24   20  22 2
            25   17  23 1
            26   19  24 1
            27   24  25 1
///
ENTRY       C06891                      Compound
NAME        D-2,3-Diketo 4-deoxy-epi-inositol;
            DKDI
FORMULA     C6H8O5
MASS        160.0372
REACTION    R05659
DBLINKS     PubChem: 9108
            ChEBI: 4077
            3DMET: B02097
            NIKKAJI: J2.764.099K
ATOM        11
            1   C1y C    -0.5862    0.3379
            2   C1y C    -0.5862   -0.4862
            3   C5x C     0.1310    0.7517
            4   O1a O    -1.3000    0.7517
            5   C1y C     0.1310   -0.9000
            6   O1a O    -1.3000   -0.9000
            7   C2y C     0.8414    0.3379
            8   O5x O     0.1310    1.5759
            9   C2x C     0.8414   -0.4862
            10  O1a O     0.1310   -1.7241
            11  O1a O     1.5586    0.7483
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7   9 2
///
ENTRY       C06892                      Compound
NAME        2-Deoxy-5-keto-D-gluconic acid;
            DKH
FORMULA     C6H10O6
MASS        178.0477
REACTION    R05661 R08503
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.1.92        5.3.1.-
DBLINKS     PubChem: 9109
            ChEBI: 27972
            3DMET: B02098
            NIKKAJI: J2.369.909E
ATOM        12
            1   C1c C    -0.2414    0.1379
            2   C1c C     0.4793   -0.2759
            3   C1b C    -0.9586   -0.2759
            4   O1a O    -0.2414    0.9655
            5   C5a C     1.1966    0.1379
            6   O1a O     0.4793   -1.1035
            7   C6a C    -1.6759    0.1379
            8   C1b C     1.9172   -0.2759
            9   O5a O     1.1966    0.9655
            10  O6a O    -2.3966   -0.2759
            11  O6a O    -1.6759    0.9655
            12  O1a O     1.9172   -1.1000
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10    7  11 2
            11    8  12 1
///
ENTRY       C06893                      Compound
NAME        2-Deoxy-5-keto-D-gluconic acid 6-phosphate;
            DKHP
FORMULA     C6H11O9P
MASS        258.0141
REACTION    R05378 R05661
PATHWAY     ko00562  Inositol phosphate metabolism
            ko01100  Metabolic pathways
ENZYME      2.7.1.92        4.1.2.29
DBLINKS     PubChem: 9110
            3DMET: B02099
            NIKKAJI: J2.584.516A
ATOM        16
            1   C1c C    -0.2586    0.0000
            2   C5a C     0.4621    0.4103
            3   C1c C    -0.9759    0.4103
            4   O1a O    -0.2586   -0.8310
            5   C1b C     1.1793    0.0000
            6   O5a O     0.4621    1.2414
            7   C1b C    -1.6965    0.0000
            8   O1a O    -0.9759    1.2414
            9   O2b O     1.1828   -0.8241
            10  C6a C    -2.4138    0.4103
            11  P1b P     2.0069   -0.8241
            12  O6a O    -3.1310    0.0000
            13  O6a O    -2.4138    1.2414
            14  O1c O     2.8310   -0.8241
            15  O1c O     2.0000   -1.6517
            16  O1c O     2.0000    0.0000
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 1
            15   11  16 2
///
ENTRY       C06894                      Compound
NAME        Cefuroxime
FORMULA     C16H16N4O8S
MASS        424.0689
REMARK      Same as: D00262
DBLINKS     CAS: 55268-75-2
            PubChem: 9111
            ChEBI: 3515
            NIKKAJI: J13.093A
ATOM        29
            1   C1y C    32.5347  -18.5627
            2   N1y N    32.5347  -19.9582
            3   C2y C    33.7435  -20.6559
            4   C2y C    34.9521  -19.9582
            5   C1x C    34.9521  -18.5627
            6   S2x S    33.7435  -17.8648
            7   C1y C    31.1390  -18.5627
            8   C5x C    31.1390  -19.9582
            9   N1b N    29.9305  -17.8648
            10  C5a C    28.7218  -18.5627
            11  O5a O    28.7218  -19.9582
            12  O5x O    29.9305  -20.6559
            13  C2c C    27.5130  -17.8648
            14  C1b C    36.1791  -20.6671
            15  C6a C    33.7435  -22.0513
            16  O6a O    32.5179  -22.7590
            17  O6a O    34.9351  -22.7395
            18  C8y C    26.2850  -18.5743
            19  O2x O    25.1336  -17.7635
            20  C8x C    24.0020  -18.6083
            21  C8x C    24.4557  -19.9455
            22  C8x C    25.8677  -19.9274
            23  N2b N    27.5129  -16.4479
            24  O7a O    37.4050  -19.9599
            25  C7a C    38.5897  -20.6445
            26  N1a N    39.7826  -19.9561
            27  O6a O    38.5893  -22.0472
            28  O2a O    28.7250  -15.7481
            29  C1a C    28.7252  -14.3465
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
            25   13  23 2
            26   14  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   23  28 1
            31   28  29 1
///
ENTRY       C06895                      Compound
NAME        Cephalexin;
            Cefalexin
FORMULA     C16H17N3O4S
MASS        347.094
REMARK      Same as: D00263
DBLINKS     CAS: 15686-71-2
            PubChem: 9112
            ChEBI: 3534
            NIKKAJI: J3.133J
ATOM        24
            1   C1y C    29.5838  -14.8853
            2   N1y N    29.5838  -16.2838
            3   C2y C    30.7949  -16.9829
            4   C2y C    32.0061  -16.2838
            5   C1x C    32.0061  -14.8853
            6   S2x S    30.7949  -14.1860
            7   C1y C    28.1852  -14.8853
            8   C5x C    28.1852  -16.2838
            9   N1b N    26.9741  -14.1860
            10  C5a C    25.7628  -14.8853
            11  O5a O    25.7628  -16.2838
            12  O5x O    26.9741  -16.9829
            13  C1c C    24.5517  -14.1860
            14  C1a C    33.2359  -16.9941
            15  C6a C    30.7949  -18.3813
            16  O6a O    29.5670  -19.0904
            17  O6a O    31.9891  -19.0709
            18  C8y C    23.3210  -14.8969
            19  C8x C    22.1114  -14.1985
            20  C8x C    20.9017  -14.8969
            21  C8x C    20.9017  -16.2937
            22  C8x C    22.1114  -16.9921
            23  C8x C    23.3210  -16.2937
            24  N1a N    24.5517  -12.7829
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
///
ENTRY       C06896                      Compound
NAME        Cephapirin
FORMULA     C17H17N3O6S2
MASS        423.0559
REMARK      Same as: D07636
DBLINKS     CAS: 21593-23-7
            PubChem: 9113
            ChEBI: 554446
            NIKKAJI: J11.255K
ATOM        28
            1   C1y C    28.3965  -15.2359
            2   N1y N    28.3965  -16.6345
            3   C2y C    29.6078  -17.3337
            4   C2y C    30.8191  -16.6345
            5   C1x C    30.8191  -15.2359
            6   S2x S    29.6078  -14.5367
            7   C1y C    26.9979  -15.2359
            8   C5x C    26.9979  -16.6345
            9   N1b N    25.7868  -14.5367
            10  C5a C    24.5755  -15.2359
            11  O5a O    24.5755  -16.6345
            12  O5x O    25.7868  -17.3337
            13  C1b C    23.3643  -14.5367
            14  C1b C    32.0489  -17.3448
            15  C6a C    29.6078  -18.7322
            16  O6a O    28.3798  -19.4414
            17  O6a O    30.8020  -19.4219
            18  S2a S    22.1335  -15.2477
            19  O7a O    33.2650  -16.6429
            20  C7a C    34.4770  -17.3426
            21  C1a C    35.6890  -16.6429
            22  O6a O    34.4774  -18.7671
            23  C8y C    20.9394  -14.5589
            24  C8x C    20.9388  -13.1737
            25  C8x C    19.7247  -12.4733
            26  N5x N    18.5112  -13.1746
            27  C8x C    18.5118  -14.5599
            28  C8x C    19.7258  -15.2602
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   18  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
///
ENTRY       C06897                      Compound
NAME        Cephradine;
            Cefradine
FORMULA     C16H19N3O4S
MASS        349.1096
REMARK      Same as: D00264
DBLINKS     CAS: 38821-53-3
            PubChem: 9114
            NIKKAJI: J3.185B
ATOM        24
            1   C1y C    29.5869  -14.8856
            2   N1y N    29.5869  -16.2841
            3   C2y C    30.7981  -16.9832
            4   C2y C    32.0093  -16.2841
            5   C1x C    32.0093  -14.8856
            6   S2x S    30.7981  -14.1863
            7   C1y C    28.1883  -14.8856
            8   C5x C    28.1883  -16.2841
            9   N1b N    26.9774  -14.1863
            10  C5a C    25.7660  -14.8856
            11  O5a O    25.7660  -16.2841
            12  O5x O    26.9774  -16.9832
            13  C1c C    24.5549  -14.1863
            14  C1a C    33.2391  -16.9943
            15  C6a C    30.7981  -18.3815
            16  O6a O    29.5701  -19.0907
            17  O6a O    31.9923  -19.0712
            18  C2y C    23.3242  -14.8972
            19  C1x C    22.1144  -14.1987
            20  C2x C    20.9048  -14.8972
            21  C2x C    20.9048  -16.2938
            22  C1x C    22.1144  -16.9924
            23  C2x C    23.3242  -16.2938
            24  N1a N    24.5549  -12.7831
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 1
            25   18  23 2
            26   13  24 1 #Up
///
ENTRY       C06899                      Compound
NAME        Chloral hydrate
FORMULA     C2H3Cl3O2
MASS        163.9199
REMARK      Same as: D00265
REACTION    R07101 R07104 R07105
PATHWAY     ko00980  Metabolism of xenobiotics by cytochrome P450
ENZYME      1.1.1.1         1.2.1.5
DBLINKS     CAS: 302-17-0
            PubChem: 9116
            ChEBI: 28142
            NIKKAJI: J1.517B
ATOM        7
            1   C1c C    26.0402  -15.9603
            2   O1a O    25.3402  -14.7478
            3   O1a O    25.3402  -17.1727
            4   C1d C    27.4402  -15.9603
            5   X   Cl   28.1402  -17.1727
            6   X   Cl   28.1402  -14.7478
            7   X   Cl   28.8402  -15.9603
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     4   6 1
            6     4   7 1
///
ENTRY       C06900            Obsolete  Compound
NAME        Transferred to D00266
///
ENTRY       C06901            Obsolete  Compound
NAME        Transferred to D00267
///
ENTRY       C06902                      Compound
NAME        Chlorhexidine
FORMULA     C22H30Cl2N10
MASS        504.2032
REMARK      Same as: D07668
DBLINKS     CAS: 55-56-1
            PubChem: 9119
            ChEBI: 3614
            NIKKAJI: J4.561F
ATOM        34
            1   C8y C    16.7754  -15.6229
            2   N1b N    17.9904  -16.3128
            3   C8x C    15.5683  -16.3205
            4   C8x C    16.7754  -14.2200
            5   C2c C    19.1973  -15.6152
            6   C8x C    14.3534  -15.6229
            7   C8x C    15.5683  -13.5145
            8   N1b N    20.4122  -16.3128
            9   N2a N    19.1973  -14.2200
            10  C8y C    14.3534  -14.2200
            11  C2c C    21.6269  -15.6152
            12  X   Cl   13.1387  -13.5145
            13  N1b N    22.8418  -16.3128
            14  N2a N    21.6269  -14.2121
            15  C1b C    24.0567  -15.6152
            16  C1b C    25.2716  -16.3128
            17  C1b C    26.4865  -15.6152
            18  C1b C    27.7014  -16.3128
            19  C1b C    28.9084  -15.6152
            20  C1b C    30.1233  -16.3048
            21  N1b N    31.3382  -15.6072
            22  C2c C    32.5531  -16.3048
            23  N1b N    33.7678  -15.6072
            24  N2a N    32.5531  -17.7079
            25  C2c C    34.9827  -16.3048
            26  N1b N    36.1976  -15.6072
            27  N2a N    34.9827  -17.7079
            28  C8y C    37.4046  -16.3048
            29  C8x C    37.3968  -17.7000
            30  C8x C    38.6117  -15.5995
            31  C8x C    38.6117  -18.3975
            32  C8x C    39.8266  -16.2971
            33  C8y C    39.8266  -17.6922
            34  X   Cl   41.0413  -18.3975
BOND        35
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    8  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 2
            29   28  30 1
            30   29  31 1
            31   30  32 2
            32   31  33 2
            33   33  34 1
            34    7  10 1
            35   32  33 1
///
ENTRY       C06903            Obsolete  Compound
NAME        Transferred to D00268
///
ENTRY       C06904            Obsolete  Compound
NAME        Transferred to D00269
///
ENTRY       C06905                      Compound
NAME        Chlorpheniramine;
            Chlorphenamine
FORMULA     C16H19ClN2
MASS        274.1237
REMARK      Same as: D07398
DBLINKS     CAS: 132-22-9
            PubChem: 9122
            ChEBI: 52010
            NIKKAJI: J5.570K
ATOM        19
            1   C1c C    22.4000  -17.6976
            2   C8y C    21.1884  -18.4000
            3   C8y C    23.6116  -18.4000
            4   C1b C    22.4000  -16.2987
            5   C8x C    21.1884  -19.7988
            6   C8x C    19.9769  -17.6976
            7   C8x C    23.6056  -19.7988
            8   N5x N    24.8231  -17.7034
            9   C1b C    23.6173  -15.5963
            10  C8x C    19.9769  -20.5011
            11  C8x C    18.7653  -18.4000
            12  C8x C    24.8172  -20.5011
            13  C8x C    26.0347  -18.4000
            14  N1c N    23.6173  -14.1976
            15  C8y C    18.7653  -19.7988
            16  C8x C    26.0287  -19.7988
            17  C1a C    24.8289  -13.5012
            18  C1a C    22.4058  -13.4952
            19  X   Cl   17.5480  -20.5011
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   11  15 2
            20   13  16 1
///
ENTRY       C06906                      Compound
NAME        Chlorpromazine
FORMULA     C17H19ClN2S
MASS        318.0957
REMARK      Same as: D00270
DBLINKS     CAS: 50-53-3
            PubChem: 9123
            ChEBI: 3647
            3DMET: B01058
            NIKKAJI: J2.794D
ATOM        21
            1   C8x C    22.8265  -17.0415
            2   C8x C    22.8265  -18.4441
            3   C8x C    24.0411  -19.1454
            4   C8y C    25.2559  -18.4441
            5   C8y C    25.2559  -17.0415
            6   C8x C    24.0411  -16.3402
            7   S2x S    26.4706  -19.1454
            8   C8y C    27.6853  -18.4441
            9   C8y C    27.6853  -17.0415
            10  N4y N    26.4706  -16.3402
            11  C8x C    28.9001  -19.1454
            12  C8x C    30.1147  -18.4441
            13  C8y C    30.1147  -17.0415
            14  C8x C    28.9001  -16.3402
            15  C1b C    26.4706  -14.9375
            16  C1b C    27.6874  -14.2350
            17  C1b C    28.8861  -14.9273
            18  N1c N    30.0752  -14.2408
            19  C1a C    31.2689  -14.9303
            20  C1a C    30.0754  -12.8338
            21  X   Cl   31.3335  -16.3379
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1
///
ENTRY       C06907            Obsolete  Compound
NAME        Transferred to D00271
///
ENTRY       C06908            Obsolete  Compound
NAME        Transferred to D00272
///
ENTRY       C06909                      Compound
NAME        Cidofovir;
            Cidofovir anhydrous
FORMULA     C8H14N3O6P
MASS        279.062
REMARK
DBLINKS     CAS: 113852-37-2
            PubChem: 9126
            ChEBI: 3696
            NIKKAJI: J407.193J
ATOM        18
            1   N4y N    25.8041  -16.9856
            2   C1b C    25.8172  -18.3343
            3   C8y C    27.0214  -16.2745
            4   C8x C    24.6625  -16.2773
            5   C1c C    24.5999  -19.0453
            6   N5x N    27.0083  -14.9258
            7   O5x O    28.1631  -16.9828
            8   C8x C    24.6493  -14.9286
            9   O2a O    23.3883  -18.3370
            10  C1b C    24.5784  -20.3334
            11  C8y C    25.7967  -14.2175
            12  C1b C    22.2763  -18.9876
            13  N1a N    25.8181  -12.9294
            14  P1b P    21.0647  -18.2792
            15  O1c O    20.2855  -19.6120
            16  O1c O    19.6713  -17.4646
            17  O1c O    21.9147  -16.8252
            18  O1a O    25.7752  -21.0133
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17    8  11 1
            18   10  18 1
///
ENTRY       C06910                      Compound
NAME        Cisapride
FORMULA     C23H29ClFN3O4
MASS        465.1831
REMARK      Same as: D00274
DBLINKS     CAS: 81098-60-4
            PubChem: 9127
            ChEBI: 3720
            NIKKAJI: J299.805J
ATOM        32
            1   C5a C    20.0892  -18.1293
            2   N1b N    21.3492  -17.4293
            3   O5a O    20.0892  -19.5292
            4   C1y C    22.5391  -18.1293
            5   C1y C    22.5391  -19.5292
            6   C1x C    23.7291  -17.4293
            7   C1x C    23.7291  -20.2292
            8   O2a O    21.2792  -20.2292
            9   C1x C    24.9191  -18.1293
            10  N1y N    24.9191  -19.5292
            11  C1a C    21.2792  -21.6291
            12  C1b C    26.1090  -20.2992
            13  C1b C    27.3690  -19.5992
            14  C1b C    28.5589  -20.2992
            15  O2a O    29.7489  -19.5992
            16  C8y C    31.0088  -20.2992
            17  C8x C    31.0088  -21.6991
            18  C8x C    32.1988  -19.5992
            19  C8x C    32.1988  -22.3991
            20  C8x C    33.3888  -20.3692
            21  C8y C    33.3888  -21.7691
            22  X   F    34.6487  -22.4691
            23  C8y C    18.8827  -17.4193
            24  C8y C    18.8943  -16.0293
            25  C8x C    17.6877  -15.3193
            26  C8y C    16.4696  -16.0091
            27  C8y C    16.4580  -17.3991
            28  C8x C    17.6645  -18.1092
            29  N1a N    15.2572  -15.2955
            30  X   Cl   15.2203  -18.0996
            31  O2a O    20.1162  -15.3374
            32  C1a C    21.2991  -16.0336
BOND        34
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     4   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    9  10 1
            23   20  21 1
            24    1  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   23  28 2
            31   26  29 1
            32   27  30 1
            33   24  31 1
            34   31  32 1
///
ENTRY       C06911                      Compound
NAME        Cisplatin;
            cis-Diamminedichloroplatinum(II);
            [PtCl2(NH3)2];
            CDDP
FORMULA     PtCl2. 2NH3
MASS        298.9556
REMARK      Same as: D00275
DBLINKS     CAS: 15663-27-1
            PubChem: 9128
            ChEBI: 27899
            NIKKAJI: J277.914E
ATOM        5
            1   Z   Pt   28.6036  -22.2953
            2   X   Cl   30.9906  -20.9285
            3   X   Cl   30.9906  -23.6622
            4   N0  N    25.2000  -20.8600
            5   N0  N    25.2000  -23.5900
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C06912                      Compound
NAME        Clarithromycin
FORMULA     C38H69NO13
MASS        747.4769
REMARK      Same as: D00276
DBLINKS     CAS: 81103-11-9
            PubChem: 9129
            ChEBI: 3732
            LIPIDMAPS: LMPK04000014
            PDB-CCD: CTY
            3DMET: B02100
            NIKKAJI: J134.033F
ATOM        52
            1   C1y C    23.8833  -17.3887
            2   C1z C    23.8833  -16.0209
            3   C1y C    22.6953  -18.0669
            4   O2a O    25.3829  -18.6689
            5   C1x C    22.6953  -15.3372
            6   C1y C    22.6953  -19.4347
            7   C1a C    21.6517  -17.1112
            8   C1y C    27.1667  -17.8800
            9   C1y C    22.6953  -13.9636
            10  O2a O    23.4371  -20.7966
            11  C1y C    21.5187  -20.1187
            12  C1y C    28.3145  -18.5996
            13  O2x O    27.1321  -16.5125
            14  C5x C    21.5187  -13.2855
            15  C1a C    23.8833  -13.2855
            16  C1y C    24.4688  -21.9151
            17  C7x C    20.3306  -19.4347
            18  C1a C    21.5187  -21.4862
            19  C1y C    29.5190  -17.9634
            20  O1a O    28.2738  -19.9712
            21  C1y C    28.4119  -15.8737
            22  C1y C    20.3306  -13.9636
            23  O5x O    21.5187  -11.9176
            24  C1x C    24.4688  -23.2772
            25  O2x O    25.6568  -21.2312
            26  O7x O    20.3306  -18.0669
            27  O6a O    19.2701  -20.3852
            28  C1x C    29.5650  -16.6020
            29  C1a C    28.4631  -14.5096
            30  C1y C    20.3306  -15.3372
            31  C1a C    19.1483  -13.2855
            32  C1z C    25.6568  -23.9668
            33  C1y C    26.8333  -21.9151
            34  C1y C    19.1483  -17.3887
            35  C1z C    19.1483  -16.0209
            36  O1a O    21.5187  -16.0209
            37  C1y C    26.8333  -23.2772
            38  O2a O    25.6568  -25.2940
            39  C1a C    28.0214  -21.2372
            40  C1b C    17.9660  -18.0669
            41  C1a C    17.8965  -16.5890
            42  O1a O    17.8965  -15.3313
            43  O1a O    28.0214  -23.9668
            44  C1a C    18.0008  -19.1912
            45  C1a C    25.0748  -16.7081
            46  C1a C    26.8817  -26.0017
            47  C1a C    24.4412  -24.6686
            48  O2a O    24.5852  -14.8054
            49  C1a C    25.9888  -14.8054
            50  N1c N    30.7298  -18.7218
            51  C1a C    31.9710  -18.0634
            52  C1a C    30.7488  -20.1402
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     8   4 1 #Down
            8     5   9 1
            9     6  10 1 #Down
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1 #Down
            15   16  10 1 #Down
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Up
            20   13  21 1
            21   14  22 1
            22   14  23 2
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   19  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   22  31 1 #Up
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Down
            38   33  39 1 #Up
            39   34  40 1 #Down
            40   35  41 1 #Down
            41   35  42 1 #Up
            42   37  43 1 #Down
            43   40  44 1
            44   21  28 1
            45   33  37 1
            46   34  35 1
            47    2  45 1 #Down
            48   38  46 1
            49   32  47 1
            50    2  48 1 #Up
            51   48  49 1
            52   19  50 1 #Down
            53   50  51 1
            54   50  52 1
///
ENTRY       C06913                      Compound
NAME        Clemastine
FORMULA     C21H26ClNO
MASS        343.1703
REMARK      Same as: D03535
DBLINKS     CAS: 15686-51-8
            PubChem: 9130
            ChEBI: 3738
            NIKKAJI: J9.658J
ATOM        24
            1   C1y C    27.6126  -13.0329
            2   N1y N    27.6126  -11.6320
            3   C1a C    26.3787  -10.9196
            4   C1x C    28.9449  -13.4658
            5   C1x C    29.7683  -12.3324
            6   C1x C    28.9449  -11.1992
            7   C8x C    20.3732  -15.8299
            8   C8y C    20.3732  -17.2307
            9   C8x C    21.5863  -17.9311
            10  C8x C    22.7996  -17.2307
            11  C8y C    22.7996  -15.8299
            12  C8x C    21.5863  -15.1295
            13  C1d C    24.0127  -15.1295
            14  X   Cl   19.1601  -17.9311
            15  O2a O    24.0127  -13.7287
            16  C1b C    25.2279  -13.0271
            17  C1b C    26.4251  -13.7185
            18  C8x C    25.2258  -17.2307
            19  C8y C    25.2258  -15.8299
            20  C8x C    26.4390  -17.9311
            21  C8x C    27.6521  -17.2307
            22  C8x C    27.6521  -15.8299
            23  C8x C    26.4390  -15.1295
            24  C1a C    22.7996  -14.4291
BOND        26
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 1
            6     2   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   11  13 1
            14    8  14 1
            15   13  15 1
            16   15  16 1
            17   16  17 1
            18   18  19 1
            19   18  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   19  23 2
            24   13  19 1 #Down
            25   13  24 1 #Up
            26    1  17 1 #Down
///
ENTRY       C06914                      Compound
NAME        Clindamycin
FORMULA     C18H33ClN2O5S
MASS        424.1799
REMARK      Same as: D00277
DBLINKS     CAS: 18323-44-9
            PubChem: 9131
            ChEBI: 3745
            NIKKAJI: J9.300I
ATOM        27
            1   C1y C    27.3507  -13.9292
            2   C1y C    27.3507  -15.3311
            3   C1y C    28.5657  -16.0320
            4   C1y C    29.7807  -15.3311
            5   C1y C    29.7807  -13.9292
            6   O2x O    28.5657  -13.2283
            7   S2a S    30.9956  -13.2283
            8   C1a C    30.9956  -11.8265
            9   O1a O    30.9956  -16.0320
            10  O1a O    28.5657  -17.4340
            11  O1a O    26.1358  -16.0320
            12  C1c C    26.1358  -13.2283
            13  N1b N    24.9208  -13.9292
            14  C1c C    26.1358  -11.8265
            15  X   Cl   24.9208  -11.1255
            16  C1a C    27.3507  -11.1255
            17  C5a C    23.7059  -13.2283
            18  C1y C    22.4909  -13.9292
            19  O5a O    23.7059  -11.8265
            20  N1y N    21.3647  -13.1342
            21  C1x C    20.2453  -13.9571
            22  C1y C    20.6922  -15.2867
            23  C1x C    22.0761  -15.2798
            24  C1a C    21.3647  -11.7342
            25  C1b C    19.9983  -16.5027
            26  C1b C    18.6202  -16.5098
            27  C1a C    17.9221  -17.7337
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     7   8 1
            9     4   9 1 #Down
            10    3  10 1 #Up
            11    2  11 1 #Up
            12    1  12 1 #Up
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   14  16 1
            17   13  17 1
            18   18  17 1 #Down
            19   17  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   18  23 1
            25   20  24 1
            26   22  25 1 #Up
            27   25  26 1
            28   26  27 1
///
ENTRY       C06915                      Compound
NAME        Clofazimine
FORMULA     C27H22Cl2N4
MASS        472.1222
REMARK      Same as: D00278
DBLINKS     CAS: 2030-63-9
            PubChem: 9132
            ChEBI: 3749
            NIKKAJI: J9.543E
ATOM        33
            1   N4y N    22.0243  -15.5926
            2   C8y C    20.8063  -16.2919
            3   C8y C    23.2306  -16.3036
            4   C8y C    22.0302  -14.1940
            5   C8y C    20.8006  -17.6963
            6   C8x C    19.6000  -15.5867
            7   C8y C    23.2190  -17.7022
            8   C8x C    24.4486  -15.6100
            9   C8x C    23.2423  -13.5064
            10  C8x C    20.8123  -13.4947
            11  N5x N    22.0069  -18.3956
            12  C8x C    19.6000  -18.3899
            13  C8y C    18.3821  -16.2919
            14  C8x C    24.4253  -18.4073
            15  C8x C    25.6549  -16.3269
            16  C8x C    23.2480  -12.1077
            17  C8x C    20.8180  -12.0961
            18  C8y C    18.3821  -17.6963
            19  N2b N    17.1700  -15.5867
            20  C8x C    25.6432  -17.7254
            21  C8y C    22.0360  -11.3968
            22  N1b N    17.1700  -18.3899
            23  C1c C    17.1700  -14.1881
            24  X   Cl   22.0417   -9.9981
            25  C8y C    15.9520  -17.6963
            26  C1a C    15.9578  -13.4888
            27  C1a C    18.3821  -13.4888
            28  C8x C    15.9520  -16.2977
            29  C8x C    14.7400  -18.3956
            30  C8x C    14.7400  -15.5926
            31  C8x C    13.5278  -17.6963
            32  C8y C    13.5278  -16.2977
            33  X   Cl   12.3098  -15.5926
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 2
            17   12  18 2
            18   13  19 2
            19   14  20 2
            20   16  21 2
            21   18  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   23  27 1
            27   25  28 2
            28   25  29 1
            29   28  30 1
            30   29  31 2
            31   30  32 2
            32   32  33 1
            33    7  11 1
            34   13  18 1
            35   15  20 1
            36   17  21 1
            37   31  32 1
///
ENTRY       C06916                      Compound
NAME        Clofibrate
FORMULA     C12H15ClO3
MASS        242.071
REMARK      Same as: D00279
DBLINKS     CAS: 637-07-0
            PubChem: 9133
            ChEBI: 3750
            NIKKAJI: J3.314F
ATOM        16
            1   C8y C    22.6146  -14.4198
            2   O2a O    23.8751  -13.7194
            3   C1d C    25.0656  -14.4198
            4   C7a C    26.2561  -13.7194
            5   O7a O    27.5167  -14.4198
            6   O6a O    26.2561  -12.3189
            7   C1b C    28.7072  -13.7194
            8   C1a C    29.8977  -14.4198
            9   C8x C    21.4240  -13.7194
            10  C8x C    20.1635  -14.4198
            11  C8y C    20.1635  -15.8204
            12  C8x C    21.3539  -16.5207
            13  C8x C    22.6146  -15.8204
            14  X   Cl   18.9730  -16.4507
            15  C1a C    24.0771  -15.4082
            16  C1a C    26.0540  -15.4082
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     5   7 1
            7     7   8 1
            8     1   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    1  13 1
            14   11  14 1
            15    3  15 1
            16    3  16 1
///
ENTRY       C06917                      Compound
NAME        Clomiphene
FORMULA     C26H28ClNO
MASS        405.1859
REMARK      Same as: D07726
DBLINKS     CAS: 911-45-5
            PubChem: 9134
            ChEBI: 3752
            NIKKAJI: J7.163C
ATOM        29
            1   C8x C    13.0958  -15.8373
            2   C8x C    13.0958  -17.2395
            3   C8x C    14.2877  -17.9406
            4   C8x C    15.5496  -17.2395
            5   C8y C    15.5496  -15.8373
            6   C8x C    14.2877  -15.1362
            7   C8x C    17.9334  -17.2395
            8   C8y C    17.9334  -15.8373
            9   C2c C    16.7415  -15.1362
            10  C8x C    19.1953  -17.9406
            11  C8y C    20.3872  -17.2395
            12  C8x C    20.3872  -15.8373
            13  C8x C    19.1953  -15.1362
            14  C2c C    16.7415  -13.7340
            15  O2a O    21.6044  -17.9357
            16  C1b C    22.7947  -17.2418
            17  C1b C    23.9929  -17.9271
            18  N1c N    25.1760  -17.2376
            19  C1b C    26.3779  -17.9251
            20  C1a C    27.5592  -17.2366
            21  C1b C    25.1703  -15.8374
            22  C1a C    26.3701  -15.1381
            23  X   Cl   17.9558  -13.0329
            24  C8y C    15.5272  -13.0329
            25  C8x C    15.5272  -11.6309
            26  C8x C    14.3128  -10.9298
            27  C8x C    13.0985  -11.6309
            28  C8x C    13.0985  -13.0329
            29  C8x C    14.3128  -13.7340
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   18  21 1
            23   21  22 1
            24   14  23 1
            25   14  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
///
ENTRY       C06918                      Compound
NAME        Clomipramine
FORMULA     C19H23ClN2
MASS        314.155
REMARK      Same as: D07727
DBLINKS     CAS: 303-49-1
            PubChem: 9135
            ChEBI: 47780
            PDB-CCD: CXX
            NIKKAJI: J8.630D
ATOM        22
            1   C1x C    22.5908  -17.6931
            2   C8y C    21.7461  -16.5801
            3   C8y C    22.0823  -15.2192
            4   N1y N    23.3472  -14.6393
            5   C1x C    24.0009  -17.7184
            6   C8y C    24.6046  -15.2635
            7   C8y C    24.8920  -16.6364
            8   C8x C    21.0721  -14.2478
            9   C8y C    19.7260  -14.6371
            10  C8x C    19.3898  -15.9980
            11  C8x C    20.4000  -16.9691
            12  C8x C    26.2272  -17.0748
            13  C8x C    27.2746  -16.1376
            14  C8x C    26.9874  -14.7647
            15  C8x C    25.6519  -14.3262
            16  X   Cl   18.7236  -13.6735
            17  C1b C    23.3689  -13.2602
            18  C1b C    24.5967  -12.5770
            19  C1b C    25.7686  -13.2786
            20  N1c N    26.9945  -12.5965
            21  C1a C    28.2330  -13.3373
            22  C1a C    27.0166  -11.2240
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    9  16 1
            19    4  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1
///
ENTRY       C06919            Obsolete  Compound
NAME        Transferred to D00280
///
ENTRY       C06920            Obsolete  Compound
NAME        Transferred to D00281
///
ENTRY       C06921                      Compound
NAME        Clorazepate;
            Clorazepic acid
FORMULA     C16H11ClN2O3
MASS        314.0458
DBLINKS     CAS: 23887-31-2
            PubChem: 9138
            ChEBI: 3761
            NIKKAJI: J20.289D
ATOM        22
            1   C2y C    23.6304  -14.3176
            2   C8y C    22.7867  -13.2059
            3   C8y C    23.1225  -11.8464
            4   N1x N    24.3860  -11.2672
            5   N2x N    25.0390  -14.3427
            6   C5x C    25.6421  -11.8907
            7   C1y C    25.9292  -13.2620
            8   C8x C    22.1134  -10.8761
            9   C8x C    20.7688  -11.2650
            10  C8y C    20.4329  -12.6244
            11  C8x C    21.4420  -13.5945
            12  X   Cl   19.0655  -13.0196
            13  C8y C    22.9947  -15.5698
            14  C8x C    21.5903  -15.5698
            15  C8x C    20.8890  -16.7847
            16  C8x C    21.5903  -17.9996
            17  C8x C    22.9947  -17.9996
            18  C8x C    23.6961  -16.7847
            19  C6a C    27.1441  -13.9635
            20  O6a O    28.3589  -13.2620
            21  O5x O    26.7535  -11.0313
            22  O6a O    27.1441  -15.3603
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21    7  19 1
            22   19  20 1
            23    6  21 2
            24   19  22 2
///
ENTRY       C06922                      Compound
NAME        Clotrimazole
FORMULA     C22H17ClN2
MASS        344.108
REMARK      Same as: D00282
DBLINKS     CAS: 23593-75-1
            PubChem: 9139
            ChEBI: 3764
            PDB-CCD: CL6
            NIKKAJI: J3.156I
ATOM        25
            1   C1d C    24.6753  -14.4492
            2   C8y C    22.9469  -14.3852
            3   N4y N    26.5497  -14.3852
            4   C8y C    24.6753  -15.7164
            5   C8y C    24.6812  -13.2056
            6   C8y C    22.2695  -13.1705
            7   C8x C    22.2462  -15.5822
            8   C8x C    23.4899  -16.3996
            9   C8x C    25.8606  -16.3996
            10  C8x C    25.9074  -12.5049
            11  C8x C    23.4666  -12.5049
            12  C8x C    20.8798  -13.1590
            13  X   Cl   22.2521  -11.9559
            14  C8x C    20.8507  -15.5763
            15  C8x C    23.4899  -17.7660
            16  C8x C    25.8606  -17.7660
            17  C8x C    25.9016  -11.0917
            18  C8x C    23.4608  -11.0975
            19  C8x C    20.1676  -14.3559
            20  C8x C    24.6753  -18.4491
            21  C8x C    24.6753  -10.3910
            22  C8x C    27.3310  -15.5439
            23  N5x N    28.6764  -15.1570
            24  C8x C    28.7242  -13.7578
            25  C8x C    27.4083  -13.2800
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 2
            19   15  20 1
            20   17  21 2
            21   14  19 1
            22   16  20 2
            23   18  21 1
            24    3  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28    3  25 1
///
ENTRY       C06923                      Compound
NAME        Cloxacillin
FORMULA     C19H18ClN3O5S
MASS        435.0656
REMARK      Same as: D07733
DBLINKS     CAS: 61-72-3
            PubChem: 9140
            ChEBI: 49566
            PDB-CCD: CXN
            NIKKAJI: J4.818F
ATOM        29
            1   C1y C    27.5667  -14.8899
            2   C5x C    27.5667  -16.2792
            3   N1y N    28.9560  -16.2792
            4   C1y C    28.9560  -14.8899
            5   C1y C    30.2759  -16.6960
            6   C1z C    31.1096  -15.5845
            7   S2x S    30.2759  -14.4731
            8   C1a C    32.0821  -16.5571
            9   C1a C    32.0821  -14.6120
            10  C6a C    30.7622  -18.0854
            11  O6a O    32.1515  -18.0854
            12  O6a O    29.9286  -19.1969
            13  N1b N    26.3858  -14.1952
            14  C5a C    25.2048  -14.8899
            15  O5x O    26.3858  -16.9739
            16  O5a O    25.2048  -16.2792
            17  C8y C    23.9544  -14.1952
            18  C8y C    23.9544  -12.8059
            19  O2x O    22.6330  -12.3765
            20  N5x N    21.8164  -13.5005
            21  C8y C    22.6330  -14.6246
            22  C1a C    25.0784  -11.9892
            23  C8y C    22.6330  -16.0504
            24  C8y C    21.3820  -16.7729
            25  C8x C    21.3822  -18.1987
            26  C8x C    22.6171  -18.9114
            27  C8x C    23.8680  -18.1889
            28  C8x C    23.8678  -16.7631
            29  X   Cl   20.1520  -16.0629
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   18  22 1
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   24  29 1
///
ENTRY       C06924                      Compound
NAME        Clozapine
FORMULA     C18H19ClN4
MASS        326.1298
REMARK      Same as: D00283
DBLINKS     CAS: 5786-21-0
            PubChem: 9141
            ChEBI: 3766
            NIKKAJI: J8.061F
ATOM        23
            1   C2y C    23.0142  -13.7220
            2   C8y C    22.1726  -12.6130
            3   C8y C    22.5076  -11.2569
            4   N1x N    23.7680  -10.6791
            5   N2x N    24.4193  -13.7472
            6   C8y C    25.0209  -11.3010
            7   C8y C    25.3073  -12.6690
            8   C8x C    21.5010  -10.2890
            9   C8x C    20.1597  -10.6769
            10  C8x C    19.8247  -12.0330
            11  C8x C    20.8313  -13.0006
            12  C8x C    26.6378  -13.1059
            13  C8y C    27.6814  -12.1720
            14  C8x C    27.3952  -10.8040
            15  C8x C    26.0645  -10.3671
            16  N1y N    22.3801  -14.9710
            17  C1x C    20.9792  -14.9710
            18  C1x C    20.2788  -16.1842
            19  N1y N    20.9792  -17.3976
            20  C1x C    22.3801  -17.3976
            21  C1x C    23.0805  -16.1842
            22  X   Cl   29.0355  -12.6169
            23  C1a C    20.2726  -18.6209
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    1  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   13  22 1
            26   19  23 1
///
ENTRY       C06925                      Compound
NAME        Colestipol
FORMULA     ((C3H5ClO)mon. (C8H23N5)mon)co
REMARK
DBLINKS     CAS: 26658-42-4
            PubChem: 9142
ATOM        18
            1   C1y C     3.8207   -0.1276
            2   C1x C     2.8621   -0.1172
            3   O2x O     3.3414    0.1655
            4   C1b C     4.3000    0.1655
            5   X   Cl    4.7793   -0.1172
            6   N1b N    -2.0759    0.1690
            7   C1b C    -2.6345   -0.1448
            8   C1b C    -1.5207   -0.1448
            9   C1b C    -3.1897    0.1690
            10  C1b C    -0.9586    0.1690
            11  N1b N    -3.7517   -0.1448
            12  N1b N    -0.4000   -0.1448
            13  C1b C    -4.3035    0.1690
            14  C1b C     0.1552    0.1690
            15  C1b C    -4.8690   -0.1448
            16  C1b C     0.7138   -0.1448
            17  N1a N    -5.4207    0.1690
            18  N1a N     1.2724    0.1690
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     6   7 1
            6     6   8 1
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10   10  12 1
            11   11  13 1
            12   12  14 1
            13   13  15 1
            14   14  16 1
            15   15  17 1
            16   16  18 1
            17    2   3 1
BRACKET     1    -6.0759   -1.0759   -6.0759    1.0172
            1     6.1621    1.0172    6.1621   -1.0759
            1  COP
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18
  REPEAT    1
            2     2.6517   -0.5552    2.6517    0.5448
            2     5.2517    0.5448    5.2517   -0.5552
            2  MON
  ORIGINAL  2    1   2   3   4   5
  REPEAT    2
            3    -5.7965   -0.6138   -5.7965    0.5448
            3     1.7517    0.5448    1.7517   -0.6138
            3  MON
  ORIGINAL  3    6   7   8   9  10  11  12  13  14  15  16  17  18
  REPEAT    3
///
ENTRY       C06926            Peptide   Compound
NAME        Cosyntropin
FORMULA     C136H210N40O31S
MASS        2931.5806
SEQUENCE    Ser Tyr Ser Met Glu His Phe Arg Trp Gly Lys Pro Val Gly Lys Lys
            Arg Arg Pro Val Lys Val Tyr Pro
REMARK      Same as: D00284
DBLINKS     CAS: 16960-16-0
            PubChem: 9143
            ChEBI: 3901
            NIKKAJI: J9.064F
ATOM        208
            1   C8y C     5.7927  -24.9911
            2   C8y C     5.5523  -24.2117
            3   C8y C     6.5948  -24.9911
            4   C8x C     5.3777  -25.6852
            5   C1b C     4.6448  -24.2117
            6   C8x C     6.2111  -23.7234
            7   N4x N     6.8664  -24.2117
            8   C8x C     7.0022  -25.7046
            9   C8x C     5.7809  -26.4258
            10  C1c C     3.9120  -23.8357
            11  C8x C     6.5872  -26.4258
            12  N1b N     3.9120  -23.0217
            13  C5a C     3.2414  -24.3164
            14  C5a C     4.5984  -22.5603
            15  N1b N     3.2490  -25.1539
            16  O5a O     2.5203  -23.9326
            17  C1c C     4.5749  -21.7422
            18  O5a O     5.3078  -22.9206
            19  C1b C     2.5750  -25.6034
            20  N1b N     5.2613  -21.2573
            21  C1b C     3.8538  -21.3585
            22  C5a C     1.8421  -25.2044
            23  C5a C     5.2344  -20.4316
            24  C1b C     3.8538  -20.5286
            25  N1b N     1.7839  -24.3822
            26  O5a O     1.1944  -25.7316
            27  C1c C     5.9361  -19.9820
            28  O5a O     4.5250  -20.0749
            29  C1b C     3.1292  -20.1448
            30  C1c C     1.0780  -23.9984
            31  N1b N     5.9091  -19.1564
            32  C1b C     6.6454  -20.3540
            33  N1b N     3.1098  -19.3191
            34  C5a C     1.0628  -23.1651
            35  C1b C     0.3880  -24.4522
            36  C5a C     6.5948  -18.6908
            37  C8y C     6.6766  -21.1915
            38  C2c C     2.4004  -18.9547
            39  N1y N     0.3569  -22.7814
            40  O5a O     1.7721  -22.7113
            41  C1b C    -0.3296  -24.0954
            42  C1c C     6.5837  -17.8380
            43  O5a O     7.3160  -19.0711
            44  C8x C     5.9707  -21.6376
            45  C8x C     7.3859  -21.5600
            46  N1a N     2.3651  -18.1172
            47  N2a N     1.7022  -19.4085
            48  C1y C     0.2523  -21.9633
            49  C1x C    -0.3878  -23.1845
            50  C1b C    -1.0154  -24.5374
            51  C1b C     5.9361  -17.5125
            52  N1b N     7.2578  -17.3961
            53  C8x C     6.0018  -22.4786
            54  C8x C     7.4206  -22.3858
            55  C1x C    -0.5540  -21.8586
            56  C5a C     0.8418  -21.4707
            57  C1x C    -0.9454  -22.5797
            58  C1b C    -1.7247  -24.1654
            59  C8y C     5.1879  -17.8651
            60  C5a C     7.2578  -16.5738
            61  C8x C     6.7112  -22.8589
            62  N1b N     0.9152  -20.5944
            63  O5a O     1.6211  -21.8586
            64  N1a N    -2.4230  -24.6031
            65  C8x C     5.0404  -18.7026
            66  N5x N     4.4357  -17.4814
            67  C1c C     7.9324  -16.1242
            68  O5a O     6.5290  -16.2018
            69  C1c C     0.2059  -20.2107
            70  N4x N     4.2029  -18.8190
            71  C8x C     3.8309  -18.0708
            72  N1b N     7.9207  -15.2833
            73  C1b C     8.6654  -16.5046
            74  C5a C     0.1706  -19.3849
            75  C1c C    -0.4923  -20.6914
            76  C5a C     8.6072  -14.8296
            77  C1b C     8.6654  -17.3303
            78  N1b N    -0.5270  -19.0129
            79  O5a O     0.8883  -18.9353
            80  C1a C    -0.4689  -21.5137
            81  C1a C    -1.2135  -20.3076
            82  C1c C     8.5919  -14.0073
            83  O5a O     9.3165  -15.2134
            84  C6a C     9.3865  -17.6905
            85  C1b C    -0.5505  -18.1754
            86  N1b N     9.2819  -13.5501
            87  C1b C     7.8743  -13.6353
            88  O6a O     9.4177  -18.5280
            89  O6a O    10.0806  -17.2333
            90  C5a C    -1.2482  -17.7917
            91  C5a C     9.2549  -12.7203
            92  C1b C     7.8514  -12.8096
            93  N1b N    -1.2599  -16.9542
            94  O5a O    -1.9457  -18.2371
            95  C1c C     9.9331  -12.2630
            96  O5a O     8.5337  -12.3441
            97  S2a S     7.1456  -12.4376
            98  C1c C    -0.5540  -16.5081
            99  N1b N     9.9178  -11.4255
            100 C1b C    10.6659  -12.6350
            101 C1a C     6.4210  -13.0500
            102 C5a C    -0.5734  -15.6823
            103 C1b C     0.1595  -16.9001
            104 C5a C    10.6154  -10.9719
            105 O1a O    10.6736  -13.4608
            106 N1b N     0.1124  -15.2251
            107 O5a O    -1.2828  -15.2986
            108 C1b C     0.8418  -16.4464
            109 C1c C    10.5926  -10.1461
            110 O5a O    11.3365  -11.3556
            111 C1c C     0.1089  -14.3876
            112 C1b C     1.5512  -16.7948
            113 C1b C    11.2783   -9.6965
            114 N1b N     9.8714   -9.7505
            115 C5a C     0.7836  -13.9339
            116 C1b C    -0.6087  -14.0427
            117 C1b C     2.2376  -16.3453
            118 C8y C    11.2707   -8.8708
            119 C5a C     9.1773  -10.2314
            120 N1b N     0.7836  -13.1234
            121 O5a O     1.5047  -14.3294
            122 C1b C    -1.2945  -14.4728
            123 N1a N     2.9587  -16.7255
            124 C8x C    10.5344   -8.4905
            125 C8x C    11.9530   -8.4053
            126 C1c C     8.4638   -9.8594
            127 O5a O     9.1967  -11.0570
            128 C1c C     1.4811  -12.6815
            129 C1b C    -2.0039  -14.1085
            130 C8x C    10.5108   -7.6530
            131 C8x C    11.9413   -7.5678
            132 C1b C     7.7697  -10.3089
            133 N1a N     8.4444   -9.0336
            134 C5a C     1.4583  -11.8363
            135 C1b C     2.1947  -13.0500
            136 C1b C    -2.7250  -14.5504
            137 C8y C    11.2202   -7.1958
            138 O1a O     7.7815  -11.2046
            139 N1b N     2.1794  -11.3944
            140 O5a O     0.7642  -11.4602
            141 C1b C     2.8888  -12.6004
            142 N1a N    -3.4115  -14.1667
            143 O1a O    11.1855   -6.3583
            144 C1c C     2.1559  -10.5686
            145 C1b C     3.5982  -12.9724
            146 C5a C     1.4465  -10.1926
            147 C1b C     2.8652  -10.1150
            148 N1b N     4.2922  -12.5186
            149 N1y N     1.4272   -9.3592
            150 O5a O     0.7254  -10.6462
            151 C1b C     3.5746  -10.4835
            152 C2c C     5.0134  -12.8796
            153 C1y C     1.8185   -8.5917
            154 C1x C     0.6208   -9.2310
            155 C1b C     4.2492  -10.0297
            156 N1a N     5.6880  -12.4411
            157 N2a N     5.0251  -13.7129
            158 C1x C     1.2526   -8.0333
            159 C5a C     2.5168   -8.1379
            160 C1x C     0.5197   -8.4053
            161 N1b N     4.9669  -10.4135
            162 N1b N     2.4932   -7.3275
            163 O5a O     3.2379   -8.5335
            164 C2c C     5.6645   -9.9639
            165 C1c C     3.1797   -6.8620
            166 N1a N     6.3780  -10.3089
            167 N2a N     5.6417   -9.1264
            168 C5a C     3.1680   -6.0210
            169 C1c C     3.9120   -7.2422
            170 N1b N     3.8538   -5.5714
            171 O5a O     2.4469   -5.6642
            172 C1a C     4.5984   -6.7885
            173 C1a C     3.9120   -8.0797
            174 C1c C     3.8309   -4.7339
            175 C5a C     4.5284   -4.2954
            176 C1b C     3.1216   -4.3848
            177 N1b N     4.5056   -3.4544
            178 O5a O     5.2613   -4.6875
            179 C1b C     2.4156   -4.8503
            180 C1c C     5.2031   -3.0125
            181 C1b C     1.6828   -4.4547
            182 C5a C     5.1762   -2.2335
            183 C1c C     5.9555   -3.3962
            184 C1b C     0.9852   -4.9085
            185 N1b N     4.4238   -1.8053
            186 O5a O     5.8973   -1.7921
            187 C1a C     5.9824   -4.2566
            188 C1a C     6.6648   -2.9543
            189 N1a N     0.2523   -4.5129
            190 C1c C     4.4086   -0.9546
            191 C5a C     5.1449   -0.4547
            192 C1b C     3.6328   -0.5133
            193 N1y N     5.1180    0.3786
            194 O5a O     5.9208   -0.8961
            195 C8y C     2.8770   -1.0130
            196 C1y C     5.9091    0.7747
            197 C1x C     4.5250    1.0539
            198 C8x C     2.1095   -0.5626
            199 C8x C     2.9116   -1.8638
            200 C1x C     5.7809    1.6707
            201 C6a C     6.6884    0.3786
            202 C1x C     4.9087    1.8065
            203 C8x C     1.3690   -1.0263
            204 C8x C     2.1794   -2.3275
            205 O6a O     7.4323    0.8561
            206 O6a O     6.7230   -0.5133
            207 C8y C     1.4001   -1.9543
            208 O1a O     0.6555   -2.3637
BOND        216
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9    10   5 1 #Up
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   23  28 2
            28   24  29 1
            29   25  30 1
            30   27  31 1
            31   27  32 1 #Up
            32   29  33 1
            33   30  34 1
            34   30  35 1 #Up
            35   31  36 1
            36   32  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 2
            40   35  41 1
            41   36  42 1
            42   36  43 2
            43   37  44 2
            44   37  45 1
            45   38  46 1
            46   38  47 2
            47   39  48 1
            48   39  49 1
            49   41  50 1
            50   42  51 1 #Down
            51   42  52 1
            52   44  53 1
            53   45  54 2
            54   48  55 1
            55   48  56 1 #Up
            56   49  57 1
            57   50  58 1
            58   51  59 1
            59   52  60 1
            60   53  61 2
            61   56  62 1
            62   56  63 2
            63   58  64 1
            64   59  65 2
            65   59  66 1
            66   60  67 1
            67   60  68 2
            68   62  69 1
            69   65  70 1
            70   66  71 2
            71   67  72 1
            72   67  73 1 #Up
            73   69  74 1
            74   69  75 1 #Up
            75   72  76 1
            76   73  77 1
            77   74  78 1
            78   74  79 2
            79   75  80 1
            80   75  81 1
            81   76  82 1
            82   76  83 2
            83   77  84 1
            84   78  85 1
            85   82  86 1
            86   82  87 1 #Down
            87   84  88 1
            88   84  89 2
            89   85  90 1
            90   86  91 1
            91   87  92 1
            92   90  93 1
            93   90  94 2
            94   91  95 1
            95   91  96 2
            96   92  97 1
            97   93  98 1
            98   95  99 1
            99   95 100 1 #Up
            100  97 101 1
            101  98 102 1
            102  98 103 1 #Up
            103  99 104 1
            104 100 105 1
            105 102 106 1
            106 102 107 2
            107 103 108 1
            108 104 109 1
            109 104 110 2
            110 106 111 1
            111 108 112 1
            112 109 113 1
            113 109 114 1 #Up
            114 111 115 1
            115 111 116 1 #Down
            116 112 117 1
            117 113 118 1
            118 114 119 1
            119 115 120 1
            120 115 121 2
            121 116 122 1
            122 117 123 1
            123 118 124 1
            124 118 125 2
            125 119 126 1
            126 119 127 2
            127 120 128 1
            128 122 129 1
            129 124 130 2
            130 125 131 1
            131 126 132 1
            132 126 133 1
            133 128 134 1
            134 128 135 1 #Up
            135 129 136 1
            136 130 137 1
            137 132 138 1
            138 134 139 1
            139 134 140 2
            140 135 141 1
            141 136 142 1
            142 137 143 1
            143 139 144 1
            144 141 145 1
            145 144 146 1
            146 144 147 1 #Up
            147 145 148 1
            148 146 149 1
            149 146 150 2
            150 147 151 1
            151 148 152 1
            152 149 153 1
            153 149 154 1
            154 151 155 1
            155 152 156 1
            156 152 157 2
            157 153 158 1
            158 153 159 1 #Up
            159 154 160 1
            160 155 161 1
            161 159 162 1
            162 159 163 2
            163 161 164 1
            164 162 165 1
            165 164 166 1
            166 164 167 2
            167 165 168 1
            168 165 169 1 #Down
            169 168 170 1
            170 168 171 2
            171 169 172 1
            172 169 173 1
            173 170 174 1
            174 174 175 1
            175 174 176 1 #Up
            176 175 177 1
            177 175 178 2
            178 176 179 1
            179 177 180 1
            180 179 181 1
            181 180 182 1
            182 180 183 1 #Down
            183 181 184 1
            184 182 185 1
            185 182 186 2
            186 183 187 1
            187 183 188 1
            188 184 189 1
            189 185 190 1
            190 190 191 1
            191 190 192 1 #Up
            192 191 193 1
            193 191 194 2
            194 192 195 1
            195 193 196 1
            196 193 197 1
            197 195 198 2
            198 195 199 1
            199 196 200 1
            200 196 201 1 #Up
            201 197 202 1
            202 198 203 1
            203 199 204 2
            204 201 205 1
            205 201 206 2
            206 203 207 2
            207 207 208 1
            208   6   7 1
            209   9  11 1
            210  54  61 1
            211  55  57 1
            212  70  71 1
            213 131 137 2
            214 158 160 1
            215 200 202 1
            216 204 207 1
///
ENTRY       C06927            Obsolete  Compound
NAME        Transferred to D00285
///
ENTRY       C06928                      Compound
NAME        Cromolyn;
            Cromoglicic acid
FORMULA     C23H16O11
MASS        468.0693
REMARK      Same as: D07753
DBLINKS     CAS: 16110-51-3
            PubChem: 9145
            ChEBI: 128458
            NIKKAJI: J9.027A
ATOM        34
            1   C8x C    17.4301  -12.9501
            2   C8y C    17.4301  -14.3501
            3   O2x O    18.6426  -15.0501
            4   C8y C    19.8551  -14.3501
            5   C8y C    19.8551  -12.9501
            6   C8y C    18.6426  -12.2501
            7   C8x C    21.0675  -15.0501
            8   C8x C    22.2799  -14.3501
            9   C8x C    22.2799  -12.9501
            10  C8y C    21.0675  -12.2501
            11  O1a O    23.4924  -12.2501
            12  C1c C    23.4924  -10.8501
            13  C1b C    22.2799  -10.1501
            14  O2a O    21.0675  -10.8501
            15  C8x C    24.7049  -12.9501
            16  C8y C    25.9173  -12.2501
            17  O2a O    25.9173  -10.8501
            18  C1b C    24.7049  -10.1501
            19  C8x C    24.7049  -14.3501
            20  C8x C    25.9173  -15.0501
            21  C8y C    27.1298  -14.3501
            22  C8y C    27.1298  -12.9501
            23  O2x O    28.3422  -15.0501
            24  C8y C    29.5547  -14.3501
            25  C8x C    29.5547  -12.9501
            26  C8y C    28.3422  -12.2501
            27  C6a C    30.7672  -15.0501
            28  O6a O    31.9796  -14.3501
            29  O6a O    15.0052  -14.3501
            30  C6a C    16.2177  -15.0501
            31  O6a O    16.2177  -16.4500
            32  O5x O    18.6426  -10.8503
            33  O5x O    28.3422  -10.8501
            34  O6a O    30.7672  -16.4498
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   10  14 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   12  18 1
            20   15  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   16  22 2
            25   21  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   22  26 1
            30   24  27 1
            31   27  28 1
            32   29  30 1
            33    2  30 1
            34   30  31 2
            35    6  32 2
            36   26  33 2
            37   27  34 2
///
ENTRY       C06929            Obsolete  Compound
NAME        Transferred to D00286
///
ENTRY       C06930                      Compound
NAME        Cyclizine
FORMULA     C18H22N2
MASS        266.1783
REMARK      Same as: D03621
DBLINKS     CAS: 82-92-8
            PubChem: 9147
            ChEBI: 3994
            NIKKAJI: J4.621C
ATOM        20
            1   C8x C    20.8596  -17.1476
            2   C8x C    20.8596  -18.5475
            3   C8x C    22.0719  -19.2474
            4   C8x C    23.2843  -18.5475
            5   C8y C    23.2843  -17.1476
            6   C8x C    22.0719  -16.4477
            7   C8x C    25.7088  -18.5475
            8   C8y C    25.7088  -17.1476
            9   C1c C    24.4965  -16.4477
            10  C8x C    26.9211  -19.2474
            11  C8x C    28.1334  -18.5475
            12  C8x C    28.1334  -17.1476
            13  C8x C    26.9211  -16.4477
            14  N1y N    24.4965  -15.0479
            15  C1x C    25.7109  -14.3468
            16  C1x C    25.7109  -12.9469
            17  N1y N    24.4985  -12.2470
            18  C1x C    23.2843  -12.9481
            19  C1x C    23.2843  -14.3480
            20  C1a C    24.4985  -10.8484
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
///
ENTRY       C06931                      Compound
NAME        Cyclobenzaprine
FORMULA     C20H21N
MASS        275.1674
REMARK      Same as: D07758
DBLINKS     CAS: 303-53-7
            PubChem: 9148
            ChEBI: 3996
            NIKKAJI: J5.490I
ATOM        21
            1   C2x C    22.3057  -18.3177
            2   C8y C    21.4613  -17.2050
            3   C8y C    21.7974  -15.8445
            4   C2y C    23.0619  -15.2648
            5   C2x C    23.7154  -18.3430
            6   C8y C    24.3189  -15.8888
            7   C8y C    24.6062  -17.2613
            8   C8x C    20.7875  -14.8734
            9   C8x C    19.4418  -15.2626
            10  C8x C    19.1057  -16.6231
            11  C8x C    20.1156  -17.5939
            12  C8x C    25.9410  -17.6996
            13  C8x C    26.9881  -16.7626
            14  C8x C    26.7010  -15.3901
            15  C8x C    25.3659  -14.9518
            16  C2b C    23.0136  -13.8861
            17  C1b C    24.2410  -13.2031
            18  C1b C    25.4126  -13.9045
            19  N1c N    26.6381  -13.2226
            20  C1a C    27.8762  -13.9632
            21  C1a C    26.6602  -11.8505
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       C06932                      Compound
NAME        Cyclopentolate
FORMULA     C17H25NO3
MASS        291.1834
REMARK      Same as: D07759
DBLINKS     CAS: 512-15-2
            PubChem: 9149
            ChEBI: 4024
            NIKKAJI: J6.274J
ATOM        21
            1   C8x C    27.7200  -22.7500
            2   C8x C    27.7200  -24.1500
            3   C8x C    26.4600  -24.8500
            4   C8x C    25.2700  -24.1500
            5   C8y C    25.2700  -22.7500
            6   C8x C    26.4600  -22.0500
            7   C1c C    24.0100  -22.0500
            8   C7a C    22.8200  -22.7500
            9   C1z C    24.0100  -20.6500
            10  C1x C    22.8900  -19.8100
            11  C1x C    23.3100  -18.4800
            12  C1x C    24.7100  -18.4800
            13  C1x C    25.1300  -19.8100
            14  O7a O    21.6300  -22.0500
            15  C1b C    20.4400  -22.7500
            16  O6a O    22.8200  -24.1500
            17  C1b C    19.2500  -22.0500
            18  N1c N    18.0600  -22.7500
            19  C1a C    16.8000  -22.0500
            20  O1a O    25.4100  -20.6500
            21  C1a C    17.9900  -24.1500
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15    8  14 1
            16   14  15 1
            17    8  16 2
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21    9  20 1
            22   18  21 1
///
ENTRY       C06933            Obsolete  Compound
NAME        Transferred to D00287
///
ENTRY       C06935                      Compound
NAME        Cyproheptadine
FORMULA     C21H21N
MASS        287.1674
REMARK      Same as: D07765
DBLINKS     CAS: 129-03-3
            PubChem: 9151
            ChEBI: 4046
            NIKKAJI: J5.419D
ATOM        22
            1   C2x C    23.8000  -19.3900
            2   C8y C    22.9600  -18.2700
            3   C8y C    23.2400  -16.8700
            4   C2y C    24.5000  -16.3100
            5   C2x C    25.2000  -19.3900
            6   C8y C    25.7600  -16.9400
            7   C8y C    26.1100  -18.3400
            8   C8x C    22.2600  -15.8900
            9   C8x C    20.9300  -16.3100
            10  C8x C    20.5800  -17.6400
            11  C8x C    21.5600  -18.6200
            12  C8x C    27.4400  -18.7600
            13  C8x C    28.4900  -17.7800
            14  C8x C    28.1400  -16.4500
            15  C8x C    26.8100  -16.0300
            16  C2y C    24.5000  -14.9100
            17  C1x C    25.6900  -14.2100
            18  C1x C    25.6900  -12.8100
            19  N1y N    24.5000  -12.1100
            20  C1x C    23.3100  -12.8100
            21  C1x C    23.3100  -14.2100
            22  C1a C    24.5000  -10.7100
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
///
ENTRY       C06936            Obsolete  Compound
NAME        Transferred to D00288
///
ENTRY       C06938            Obsolete  Compound
NAME        Transferred to D00289
///
ENTRY       C06939                      Compound
NAME        Dantrolene
FORMULA     C14H10N4O5
MASS        314.0651
REMARK      Same as: D02347
DBLINKS     CAS: 7261-97-4
            PubChem: 9154
            ChEBI: 4317
            NIKKAJI: J8.920F
ATOM        23
            1   C8y C    22.7931  -16.4995
            2   C8y C    21.5827  -15.8035
            3   O2x O    23.9276  -15.6748
            4   C8x C    23.2259  -17.8327
            5   C8x C    20.3722  -16.4995
            6   C8x C    21.5827  -14.4001
            7   C8y C    25.0620  -16.4995
            8   C8x C    24.6293  -17.8327
            9   C8x C    19.1618  -15.8035
            10  C8x C    20.3722  -13.7044
            11  C2b C    26.2723  -15.8035
            12  C8y C    19.1618  -14.4001
            13  N2b N    27.4886  -16.4995
            14  N2b N    17.9456  -13.7044 #+
            15  N1y N    28.6991  -15.8035
            16  O3a O    16.7352  -14.4001
            17  O3a O    17.9514  -12.3009 #-
            18  C1x C    30.0301  -16.2443
            19  C5x C    28.7198  -14.3923
            20  C5x C    30.8660  -15.1220
            21  N1x N    30.0560  -13.9813
            22  O5x O    27.6033  -13.5559
            23  O5x O    32.2652  -15.1396
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 2
            12   11  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 2
            23    7   8 2
            24   10  12 1
            25   20  21 1
///
ENTRY       C06940                      Compound
NAME        Deferoxamine
FORMULA     C25H48N6O8
MASS        560.3534
REMARK      Same as: D03670
DBLINKS     CAS: 70-51-9
            PubChem: 9155
            ChEBI: 4356
            NIKKAJI: J10.199K
ATOM        39
            1   C5a C    -1.5241   -0.1966
            2   C1b C    -2.0310   -0.4931
            3   N1c N    -1.0103   -0.4931
            4   O5a O    -1.5241    0.3931
            5   C1b C    -2.5448   -0.1966
            6   C1b C    -0.5000   -0.1966
            7   O1b O    -1.0103   -1.0828
            8   C5a C    -3.0552   -0.4931
            9   C1b C     0.0138   -0.4931
            10  N1b N    -3.5690   -0.1966
            11  O5a O    -3.0552   -1.0828
            12  C1b C     0.5241   -0.1966
            13  C1b C    -3.5690    0.3931
            14  C1b C     1.0379   -0.4931
            15  C1b C    -4.0793    0.6897
            16  C1b C     1.5483   -0.1966
            17  C1b C    -4.0793    1.2793
            18  N1b N     2.0586   -0.4931
            19  C1b C    -4.5931    1.5759
            20  C5a C     2.5690   -0.1966
            21  C1b C    -4.5931    2.1655
            22  C1b C     3.0828   -0.4931
            23  O5a O     2.5690    0.3931
            24  N1c N    -5.1034    2.4621
            25  C1b C     3.5931   -0.1966
            26  C5a C    -5.6172    2.1655
            27  O1b O    -5.1034    3.0517
            28  C5a C     4.1069   -0.4931
            29  C1a C    -6.1241    2.4621
            30  O5a O    -5.6172    1.5759
            31  N1c N     4.6172   -0.1966
            32  O5a O     4.1069   -1.0828
            33  C1b C     5.1310   -0.4931
            34  O1b O     4.6172    0.3931
            35  C1b C     5.1310   -1.0828
            36  C1b C     5.6414   -1.3793
            37  C1b C     5.6414   -1.9690
            38  C1b C     6.1517   -2.2655
            39  N1a N     6.1517   -2.8552
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 2
            30   28  31 1
            31   28  32 2
            32   31  33 1
            33   31  34 1
            34   33  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
///
ENTRY       C06941                      Compound
NAME        Delavirdine
FORMULA     C22H28N6O3S
MASS        456.1944
REMARK      Same as: D07782
DBLINKS     CAS: 136817-59-9
            PubChem: 9156
            ChEBI: 119573
            PDB-CCD: SPP
            NIKKAJI: J571.558J
ATOM        32
            1   C8y C    22.6534  -14.6534
            2   N1y N    23.8766  -15.3206
            3   C8y C    21.4654  -15.3792
            4   N5x N    22.6943  -13.2724
            5   C1x C    23.8358  -16.7135
            6   C1x C    25.0586  -14.6006
            7   C8x C    20.1780  -14.7178
            8   N1b N    21.5004  -16.7720
            9   C8x C    21.4011  -12.5991
            10  C1x C    25.1172  -17.3865
            11  C1x C    26.3460  -15.2621
            12  C8x C    20.1431  -13.3250
            13  C1c C    20.3765  -17.4976
            14  N1y N    26.3111  -16.6550
            15  C1a C    20.3417  -18.8905
            16  C1a C    19.1533  -16.8304
            17  C5a C    27.5283  -17.3279
            18  C8y C    28.7163  -16.6023
            19  O5a O    27.4934  -18.7207
            20  C8x C    28.6682  -15.2154
            21  N4x N    30.0379  -17.0690
            22  C8y C    30.0714  -14.8114
            23  C8y C    30.9099  -15.9269
            24  C8x C    32.3120  -15.9269
            25  C8x C    33.0204  -14.7000
            26  C8y C    32.3281  -13.5012
            27  C8x C    30.9159  -13.5012
            28  N1b N    33.0144  -12.3128
            29  S4a S    34.4207  -12.3128
            30  C1a C    35.8229  -12.3128
            31  O3c O    34.4207  -10.9357
            32  O3c O    34.4207  -13.7400
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    9  12 2
            24   11  14 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  22 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   29  32 2
///
ENTRY       C06942            Obsolete  Compound
NAME        Transferred to D00290
///
ENTRY       C06943                      Compound
NAME        Desipramine
FORMULA     C18H22N2
MASS        266.1783
REMARK      Same as: D07791
DBLINKS     CAS: 50-47-5
            PubChem: 9158
            ChEBI: 47781
            PDB-CCD: DSM
            NIKKAJI: J8.596K
ATOM        20
            1   C1x C    26.0058  -17.5314
            2   C8y C    25.1622  -16.4197
            3   C8y C    25.4980  -15.0604
            4   N1y N    26.7613  -14.4812
            5   C1x C    27.4143  -17.5566
            6   C8y C    28.0172  -15.1047
            7   C8y C    28.3043  -16.4759
            8   C8x C    24.4890  -14.0902
            9   C8x C    23.1445  -14.4790
            10  C8x C    22.8087  -15.8383
            11  C8x C    23.8177  -16.8082
            12  C8x C    29.6379  -16.9138
            13  C8x C    30.6841  -15.9777
            14  C8x C    30.3972  -14.6065
            15  C8x C    29.0633  -14.1685
            16  C1b C    26.7130  -13.1038
            17  C1b C    27.9394  -12.4214
            18  C1b C    29.1098  -13.1221
            19  N1b N    30.3343  -12.4409
            20  C1a C    31.5713  -13.1808
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
///
ENTRY       C06944                      Compound
NAME        Desmopressin
FORMULA     C46H64N14O12S2
MASS        1068.427
REMARK      Same as: D00291
DBLINKS     CAS: 16679-58-6
            PubChem: 9159
            ChEBI: 4450
            NIKKAJI: J10.349G
ATOM        74
            1   N1y N    17.3970  -17.6248
            2   C1y C    17.8214  -18.8689
            3   C5a C    17.3970  -16.3108
            4   C1x C    16.0714  -17.6480
            5   C5a C    18.9611  -19.5260
            6   C1x C    16.7632  -19.6654
            7   C1y C    18.5367  -15.6480
            8   O5a O    16.2574  -15.6480
            9   C1x C    15.6877  -18.9097
            10  N1b N    20.1006  -18.8689
            11  O5a O    18.9611  -20.8516
            12  N1x N    18.5367  -14.3281
            13  C1x C    19.6705  -16.3108
            14  C1c C    21.2460  -19.5260
            15  C5x C    19.6821  -13.6712
            16  S3x S    20.8157  -15.6480
            17  C5a C    21.2460  -20.8516
            18  C1b C    22.3855  -18.8689
            19  C1y C    19.6821  -12.3514
            20  O5x O    20.8157  -14.3281
            21  S3x S    21.9552  -16.3108
            22  N1b N    22.3855  -21.5085
            23  O5a O    20.1006  -21.5085
            24  C1b C    23.5251  -19.5260
            25  N1x N    18.5367  -11.6942
            26  C1b C    20.8157  -11.6942
            27  C1x C    23.0948  -15.6480
            28  C1b C    23.5251  -20.8516
            29  C1b C    24.6704  -18.8689
            30  C5x C    18.5367  -10.3803
            31  C5a C    21.9552  -12.3514
            32  C1x C    24.2401  -16.3108
            33  C1y C    20.5483   -9.6536
            34  O5x O    17.3970   -9.7175
            35  N1a N    23.0948  -11.6942
            36  O5a O    21.9552  -13.6712
            37  C5x C    25.3798  -15.6480
            38  N1x N    22.4087  -10.3862
            39  C1b C    20.5657   -7.9370
            40  N1x N    26.5192  -16.3108
            41  O5x O    25.3798  -14.3281
            42  C5x C    24.2809   -9.6536
            43  C1b C    19.4378   -7.2542
            44  C1y C    27.6648  -15.6480
            45  C1y C    26.5425  -10.3862
            46  O5x O    24.2926   -8.3397
            47  C5a C    18.2867   -7.9016
            48  C1b C    28.8042  -16.3108
            49  C5x C    27.6648  -14.0481
            50  C1b C    27.8158   -9.7234
            51  N1x N    26.5192  -13.3912
            52  N1a N    17.1529   -7.2272
            53  O5a O    18.2691   -9.2176
            54  C8y C    29.9438  -15.6480
            55  O5x O    28.8042  -13.3912
            56  C8y C    29.0136  -10.3164
            57  C8x C    31.0777  -16.3049
            58  C8x C    29.9379  -14.3224
            59  C8x C    29.0136  -11.6362
            60  C8x C    30.1591   -9.6594
            61  C8x C    32.2230  -15.6480
            62  C8x C    31.0777  -13.6712
            63  C8x C    30.1591  -12.2932
            64  C8x C    31.2928  -10.3164
            65  C8y C    32.2230  -14.3224
            66  C8x C    31.2928  -11.6362
            67  O1a O    33.3626  -13.6712
            68  C5a C    24.7323  -21.5497
            69  N1a N    25.9527  -20.8462
            70  O5a O    24.7314  -22.9458
            71  N1b N    25.8596  -19.5598
            72  C2c C    27.0791  -18.8602
            73  N1a N    28.2844  -19.5604
            74  N2a N    27.0830  -17.4551
BOND        77
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   19  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   33  38 1
            38   33  39 1
            39   37  40 1
            40   37  41 2
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   42  45 1
            45   42  46 2
            46   43  47 1
            47   44  48 1
            48   44  49 1
            49   45  50 1
            50   45  51 1
            51   47  52 1
            52   47  53 2
            53   48  54 1
            54   49  55 2
            55   50  56 1
            56   54  57 2
            57   54  58 1
            58   56  59 2
            59   56  60 1
            60   57  61 1
            61   58  62 2
            62   59  63 1
            63   60  64 2
            64   61  65 2
            65   63  66 2
            66   65  67 1
            67    6   9 1
            68   49  51 1
            69   62  65 1
            70   64  66 1
            71   28  68 1
            72   68  69 1
            73   68  70 2
            74   29  71 1
            75   71  72 1
            76   72  73 1
            77   72  74 2
///
ENTRY       C06945            Obsolete  Compound
NAME        Transferred to D00292
///
ENTRY       C06946                      Compound
NAME        Dexchlorpheniramine
FORMULA     C16H19ClN2
MASS        274.1237
REMARK      Same as: D07803
DBLINKS     CAS: 25523-97-1
            PubChem: 9161
            ChEBI: 4464
            NIKKAJI: J19.804H
ATOM        19
            1   C8x C    24.5700  -22.6100
            2   C8y C    24.5700  -24.0100
            3   C8x C    25.7600  -24.7100
            4   C8x C    26.9500  -24.0100
            5   C8y C    26.9500  -22.6100
            6   C8x C    25.7600  -21.9100
            7   C1c C    28.2100  -21.8400
            8   C8y C    29.4000  -22.5400
            9   C8x C    29.4000  -24.0100
            10  C8x C    30.6600  -24.7100
            11  C8x C    31.8500  -24.0100
            12  C8x C    31.8500  -22.5400
            13  N5x N    30.5900  -21.8400
            14  X   Cl   23.3100  -24.7100
            15  C1b C    28.2100  -20.5100
            16  C1b C    29.4000  -19.8100
            17  N1c N    29.4000  -18.4100
            18  C1a C    28.2100  -17.6400
            19  C1a C    30.5900  -17.7100
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    2  14 1
            16    7  15 1 #Down
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       C06947                      Compound
NAME        Dextromethorphan
FORMULA     C18H25NO
MASS        271.1936
REMARK      Same as: D03742
DBLINKS     CAS: 125-71-3
            PubChem: 9162
            ChEBI: 4470
            NIKKAJI: J9.356D
ATOM        20
            1   C1z C    21.0356  -17.6624
            2   C8y C    21.0413  -16.3280
            3   C1y C    22.1953  -18.3327
            4   C1x C    21.9913  -16.7126
            5   C1x C    19.8759  -18.3268
            6   C8y C    22.2070  -15.6636
            7   C8x C    19.8992  -15.6519
            8   C1y C    23.3551  -17.6741
            9   C1x C    22.1953  -19.6672
            10  C1x C    24.4915  -16.7067
            11  C1x C    19.8759  -19.6672
            12  C1x C    23.3608  -16.3396
            13  C8x C    22.2187  -14.3349
            14  C8y C    19.9109  -14.3173
            15  N1y N    24.5090  -18.3501
            16  C1x C    21.0356  -20.3434
            17  C8x C    21.0706  -13.6588
            18  O2a O    18.7569  -13.6355
            19  C1a C    25.9776  -18.3268
            20  C1a C    17.5912  -14.2940
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1 #Up
            15    9  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20    8  12 1
            21   10  15 1
            22   11  16 1
            23   14  17 1
///
ENTRY       C06948                      Compound
NAME        Diazepam
FORMULA     C16H13ClN2O
MASS        284.0716
REMARK      Same as: D00293
DBLINKS     CAS: 439-14-5
            PubChem: 9163
            ChEBI: 49575
            PDB-CCD: DZP
            NIKKAJI: J2.044C
ATOM        20
            1   C2y C    28.9925  -15.3556
            2   C8y C    28.1495  -14.2448
            3   C8y C    28.4850  -12.8865
            4   N1y N    29.7474  -12.3078
            5   N2x N    30.3998  -15.3108
            6   C5x C    31.0024  -12.9308
            7   C1x C    31.2892  -14.3010
            8   C8x C    27.4768  -11.9171
            9   C8x C    26.1334  -12.3056
            10  C8y C    25.7978  -13.6639
            11  C8x C    26.8060  -14.6330
            12  O5x O    32.0476  -11.9953
            13  X   Cl   24.4315  -14.0587
            14  C8y C    28.3573  -16.6067
            15  C8x C    26.9542  -16.6067
            16  C1a C    29.7691  -10.9314
            17  C8x C    26.2534  -17.8205
            18  C8x C    26.9542  -19.0342
            19  C8x C    28.3573  -19.0342
            20  C8x C    29.0581  -17.8205
BOND        22
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17    4  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   14  20 2
///
ENTRY       C06949                      Compound
NAME        Diazoxide
FORMULA     C8H7ClN2O2S
MASS        229.9917
REMARK      Same as: D00294
DBLINKS     CAS: 364-98-7
            PubChem: 9164
            ChEBI: 4495
            NIKKAJI: J5.703G
ATOM        14
            1   C8y C    28.2509  -14.7910
            2   C8y C    28.2509  -16.1881
            3   C8x C    29.4608  -16.8866
            4   C8x C    30.6708  -16.1881
            5   C8y C    30.6708  -14.7910
            6   C8x C    29.4608  -14.0924
            7   S2x S    27.0410  -14.0924
            8   N4x N    25.8310  -14.7910
            9   C8y C    25.8310  -16.1881
            10  N5x N    27.0410  -16.8866
            11  X   Cl   31.8993  -14.0814
            12  C1a C    24.6024  -16.8976
            13  O3c O    28.0288  -13.1045
            14  O3c O    26.0530  -13.1045
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    5  11 1
            13    9  12 1
            14    7  13 2
            15    7  14 2
///
ENTRY       C06950                      Compound
NAME        Dicloxacillin
FORMULA     C19H17Cl2N3O5S
MASS        469.0266
REMARK      Same as: D02348
DBLINKS     CAS: 3116-76-5
            PubChem: 9165
            ChEBI: 4511
            NIKKAJI: J3.048A
ATOM        30
            1   C1y C    29.5782  -13.9150
            2   C5x C    29.5782  -15.2792
            3   N1y N    30.9424  -15.2792
            4   C1y C    30.9424  -13.9150
            5   C1y C    32.2384  -15.6884
            6   C1z C    33.0569  -14.5971
            7   S2x S    32.2384  -13.5058
            8   C1a C    34.0118  -15.5520
            9   C1a C    34.0118  -13.6422
            10  C6a C    32.7158  -17.0526
            11  O6a O    34.0800  -17.0526
            12  O6a O    31.8973  -18.1439
            13  N1b N    28.4187  -13.2329
            14  C5a C    27.2591  -13.9150
            15  O5x O    28.4187  -15.9613
            16  O5a O    27.2591  -15.2792
            17  C8y C    26.0314  -13.2329
            18  C8y C    26.0314  -11.8688
            19  O2x O    24.7339  -11.4472
            20  N5x N    23.9321  -12.5508
            21  C8y C    24.7339  -13.6545
            22  C8y C    24.7339  -16.2464
            23  C8y C    23.5590  -16.9248
            24  C8x C    23.5589  -18.2889
            25  C8x C    24.7403  -18.9709
            26  C8x C    25.9153  -18.2927
            27  C8y C    25.9153  -16.9286
            28  C1a C    27.1350  -11.0669
            29  X   Cl   22.3867  -16.2478
            30  X   Cl   27.0867  -16.2521
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   21  22 1
            25   22  23 2
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   22  27 1
            31   18  28 1
            32   23  29 1
            33   27  30 1
///
ENTRY       C06951                      Compound
NAME        Dicyclomine;
            Dicycloverin
FORMULA     C19H35NO2
MASS        309.2668
REMARK      Same as: D07820
COMMENT     Anticholinergic
DBLINKS     CAS: 77-19-0
            PubChem: 9166
            ChEBI: 4514
            NIKKAJI: J4.195E
ATOM        22
            1   C7a C    24.0115  -20.5959
            2   O7a O    22.8362  -19.8357
            3   O6a O    24.0115  -21.9349
            4   C1b C    21.7076  -20.5959
            5   C1b C    20.5614  -19.9351
            6   N1c N    19.3978  -20.5959
            7   C1b C    18.2458  -19.9351
            8   C1b C    19.3978  -21.9349
            9   C1a C    17.0998  -20.5959
            10  C1a C    18.2458  -22.5898
            11  C1z C    25.2467  -19.9239
            12  C1y C    26.4697  -20.6716
            13  C1x C    26.4349  -22.0498
            14  C1x C    27.6293  -22.7802
            15  C1x C    28.8590  -22.1110
            16  C1x C    28.8938  -20.7328
            17  C1x C    27.6994  -20.0024
            18  C1x C    26.4830  -19.2509
            19  C1x C    26.5181  -17.8513
            20  C1x C    25.3236  -17.1211
            21  C1x C    24.0874  -17.7941
            22  C1x C    24.0522  -19.1937
BOND        23
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   12  17 1
            18   11  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   11  22 1
///
ENTRY       C06952            Obsolete  Compound
NAME        Transferred to D00295
///
ENTRY       C06953                      Compound
NAME        Didanosine
FORMULA     C10H12N4O3
MASS        236.0909
REMARK      Same as: D00296
DBLINKS     CAS: 69655-05-6
            PubChem: 9168
            ChEBI: 490877
            PDB-CCD: 2DI
            NIKKAJI: J261.930J
ATOM        17
            1   C1y C    21.4900  -18.6200
            2   C1x C    21.9800  -19.9500
            3   C1x C    23.3100  -19.9500
            4   C1y C    23.7300  -18.5500
            5   O2x O    22.6100  -17.7800
            6   N4y N    24.8500  -17.9200
            7   C8y C    26.1800  -17.5000
            8   C8y C    26.1800  -16.1000
            9   N5x N    24.8500  -15.6100
            10  N5x N    27.3700  -18.2000
            11  C8x C    28.6300  -17.5000
            12  N4x N    28.6300  -16.1000
            13  C8y C    27.4400  -15.4000
            14  O5x O    27.4400  -14.0000
            15  C1b C    20.1600  -18.2000
            16  O1a O    19.1800  -19.1800
            17  C8x C    23.9400  -16.7300
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 1
            7     7   8 2
            8     7  10 1
            9    10  11 2
            10   11  12 1
            11   12  13 1
            12    8  13 1
            13   13  14 2
            14    4   6 1 #Up
            15    1  15 1 #Up
            16   15  16 1
            17    9  17 2
            18   17   6 1
            19    9   8 1
///
ENTRY       C06954                      Compound
NAME        Diethylpropion;
            Amfepramone
FORMULA     C13H19NO
MASS        205.1467
REMARK      Same as: D07444
DBLINKS     CAS: 90-84-6
            PubChem: 9169
            ChEBI: 4530
            NIKKAJI: J4.327C
ATOM        15
            1   C8y C     0.9103    0.1379
            2   C5a C     0.1897   -0.2759
            3   C8x C     1.6241   -0.2759
            4   C8x C     0.9034    0.9655
            5   C1c C    -0.5241    0.1379
            6   O5a O     0.1897   -1.1035
            7   C8x C     2.3414    0.1379
            8   C8x C     1.6241    1.3828
            9   N1c N    -1.2414   -0.2759
            10  C1a C    -0.5241    0.9655
            11  C8x C     2.3414    0.9655
            12  C1b C    -1.9621    0.1379
            13  C1b C    -1.2414   -1.1035
            14  C1a C    -2.6793   -0.2759
            15  C1a C    -1.9621   -1.5207
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   13  15 1
            15    8  11 1
///
ENTRY       C06955                      Compound
NAME        Digitoxin
FORMULA     C41H64O13
MASS        764.4347
REMARK      Same as: D00297
COMMENT     Source: Digitalis purpurea [TAX:4164], Digitalis lanata [TAX:49450]
DBLINKS     CAS: 71-63-6
            PubChem: 9170
            ChEBI: 28544
            KNApSAcK: C00003617
            3DMET: B02101
            NIKKAJI: J8.586C
ATOM        54
            1   C2y C    39.6321  -23.1111
            2   C2x C    40.9878  -23.1106
            3   C7x C    41.4048  -21.8237
            4   O7x O    40.3054  -21.0232
            5   C1x C    39.2140  -21.8247
            6   C1z C    38.4445  -26.4882
            7   C1y C    37.2534  -27.1683
            8   C1z C    38.4562  -25.1289
            9   C1x C    40.7960  -26.4486
            10  O1a O    38.4781  -28.0519
            11  C1y C    36.0929  -26.4707
            12  C1x C    37.2534  -28.5217
            13  C1y C    39.6412  -24.4673
            14  C1x C    37.2838  -24.4429
            15  C1a C    38.4748  -23.6797
            16  C1x C    40.8204  -25.1652
            17  C1z C    34.8319  -27.1625
            18  C1x C    36.0988  -25.1173
            19  C1x C    36.0800  -29.2196
            20  C1y C    34.8890  -28.5217
            21  C1x C    33.7226  -26.4707
            22  C1a C    34.9557  -25.6222
            23  C1x C    33.7226  -29.2137
            24  C1x C    32.5259  -27.1625
            25  C1y C    32.5259  -28.5217
            26  O2a O    31.3524  -29.2196
            27  C1y C    29.9756  -28.5160
            28  C1x C    28.7964  -29.1949
            29  O2x O    29.9756  -27.1497
            30  C1y C    27.6114  -28.5160
            31  C1y C    28.7964  -26.4648
            32  C1y C    27.6114  -27.1497
            33  O1a O    26.4260  -29.1949
            34  C1a C    28.7964  -25.0868
            35  O2a O    26.3725  -26.3983
            36  C1y C    25.0727  -27.1497
            37  C1x C    23.8948  -26.4648
            38  O2x O    25.0727  -28.5160
            39  C1y C    22.7096  -27.1497
            40  C1y C    23.8948  -29.1949
            41  C1y C    22.7096  -28.5160
            42  O1a O    21.5244  -26.4519
            43  C1a C    23.9005  -30.5672
            44  O2a O    21.6027  -29.2850
            45  C1y C    20.3393  -28.5160
            46  C1x C    19.1600  -29.1949
            47  O2x O    20.3393  -27.1497
            48  C1y C    17.9882  -28.5160
            49  C1y C    19.1600  -26.4648
            50  C1y C    17.9882  -27.1497
            51  O1a O    16.8120  -29.1949
            52  C1a C    19.1600  -25.0868
            53  O1a O    16.8120  -26.4648
            54  O6a O    42.7053  -21.4619
BOND        61
            1     5   1 1
            2     1   2 2
            3     2   3 1
            4     6   7 1
            5     6   8 1
            6     6   9 1
            7     6  10 1 #Up
            8     7  11 1
            9     7  12 1
            10    8  13 1
            11    8  14 1
            12    8  15 1 #Up
            13    9  16 1
            14   11  17 1
            15   11  18 1
            16   12  19 1
            17   17  20 1
            18   17  21 1
            19   17  22 1 #Up
            20   20  23 1
            21   21  24 1
            22   23  25 1
            23   25  26 1 #Up
            24   27  26 1 #Up
            25   27  28 1
            26   27  29 1
            27   28  30 1
            28   29  31 1
            29   30  32 1
            30   30  33 1 #Down
            31   31  34 1 #Up
            32   32  35 1 #Down
            33   36  35 1 #Down
            34   36  37 1
            35   36  38 1
            36   37  39 1
            37   38  40 1
            38   39  41 1
            39   39  42 1 #Up
            40   40  43 1 #Down
            41   41  44 1 #Up
            42   45  44 1 #Up
            43   45  46 1
            44   45  47 1
            45   46  48 1
            46   47  49 1
            47   48  50 1
            48   48  51 1 #Down
            49   49  52 1 #Up
            50   50  53 1 #Down
            51   13  16 1
            52   14  18 1
            53   19  20 1
            54   24  25 1
            55   31  32 1
            56   40  41 1
            57   49  50 1
            58    3   4 1
            59   13   1 1
            60    4   5 1
            61    3  54 2
///
ENTRY       C06956                      Compound
NAME        Digoxin
FORMULA     C41H64O14
MASS        780.4296
REMARK      Same as: D00298
COMMENT     Source: Digitalis purpurea [TAX:4164], Digitalis lanata [TAX:49450]
            Cardiotonic glycosides
DBLINKS     CAS: 20830-75-5
            PubChem: 9171
            ChEBI: 4551
            KNApSAcK: C00003618
            PDB-CCD: DGX
            3DMET: B05234
            NIKKAJI: J4.082G
ATOM        55
            1   O2a O    31.3316  -18.7733
            2   C1y C    32.5243  -18.0012
            3   C1x C    33.7354  -18.7005
            4   C1y C    34.9465  -18.0012
            5   C1z C    34.9465  -16.6027
            6   C1x C    33.7354  -15.9035
            7   C1x C    32.5243  -16.6027
            8   C1x C    36.1577  -18.7005
            9   C1x C    37.3688  -18.0012
            10  C1y C    37.3688  -16.6027
            11  C1y C    36.1577  -15.9035
            12  C1z C    38.5799  -15.9035
            13  C1z C    38.5799  -14.5050
            14  C1y C    37.3688  -13.8057
            15  C1x C    36.1577  -14.5050
            16  C1x C    39.9100  -16.3356
            17  C1x C    40.7320  -15.2042
            18  C1y C    39.9100  -14.0729
            19  C2y C    40.3487  -12.7213
            20  C2x C    41.7579  -12.7496
            21  C7x C    42.2219  -11.4223
            22  O7x O    41.1031  -10.5709
            23  C1x C    39.9477  -11.3717
            24  O6a O    43.5454  -11.0249
            25  C1a C    38.5799  -13.1065
            26  O1a O    38.5799  -17.3020
            27  C1a C    34.9465  -15.2042
            28  C1y C    30.0807  -18.1338
            29  O2x O    30.0807  -16.7353
            30  C1y C    28.8695  -16.0361
            31  C1y C    27.6584  -16.7353
            32  C1y C    27.6584  -18.1338
            33  C1x C    28.8695  -18.8331
            34  O2a O    26.4473  -16.0361
            35  C1y C    25.2361  -16.7353
            36  O2x O    25.2361  -18.1338
            37  O1a O    26.4473  -18.8331
            38  C1x C    24.0250  -16.0361
            39  C1y C    22.8139  -16.7353
            40  C1y C    22.8139  -18.1338
            41  C1y C    24.0250  -18.8331
            42  O1a O    21.6027  -16.0361
            43  O2x O    20.3916  -16.7353
            44  C1y C    20.3916  -18.1338
            45  O2a O    21.6027  -18.8331
            46  C1y C    19.1805  -16.0361
            47  C1y C    17.9693  -16.7353
            48  C1y C    17.9693  -18.1338
            49  C1x C    19.1805  -18.8331
            50  O1a O    16.7582  -16.0361
            51  O1a O    16.7582  -18.8331
            52  C1a C    28.8692  -14.6184
            53  C1a C    24.0246  -20.2119
            54  C1a C    19.1806  -14.6182
            55  O1a O    37.3688  -12.4057
BOND        62
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22   18  19 1 #Up
            23   19  20 2
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   19  23 1
            28   21  24 2
            29   13  25 1 #Up
            30   12  26 1 #Up
            31    5  27 1 #Up
            32   28   1 1 #Up
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   28  33 1
            39   31  34 1 #Down
            40   35  34 1 #Down
            41   35  36 1
            42   32  37 1 #Down
            43   35  38 1
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   36  41 1
            48   39  42 1 #Up
            49   43  44 1
            50   44  45 1 #Up
            51   40  45 1 #Up
            52   43  46 1
            53   46  47 1
            54   47  48 1
            55   48  49 1
            56   44  49 1
            57   47  50 1 #Down
            58   48  51 1 #Down
            59   30  52 1 #Up
            60   41  53 1 #Down
            61   46  54 1 #Up
            62   14  55 1 #Up
///
ENTRY       C06957                      Compound
NAME        Dihydrotachysterol
FORMULA     C28H46O
MASS        398.3549
REMARK      Same as: D00299
DBLINKS     CAS: 67-96-9
            PubChem: 9172
            ChEBI: 4591
            LipidBank: SST0058
            3DMET: B05235
            NIKKAJI: J1.415J
ATOM        29
            1   C1z C    21.5644  -14.4648
            2   C1y C    21.5587  -15.8189
            3   C1y C    22.7319  -13.7935
            4   C1x C    20.3856  -13.7935
            5   C2y C    20.3913  -16.4900
            6   C1x C    23.8991  -15.8247
            7   C1x C    23.9051  -14.4705
            8   C1c C    22.7377  -12.4393
            9   C1x C    19.2123  -14.4705
            10  C2b C    20.3913  -17.8559
            11  C1x C    19.2181  -15.8247
            12  C2b C    23.9108  -11.7682
            13  C2b C    19.2181  -18.5330
            14  C2b C    25.0840  -12.4453
            15  C1c C    26.2631  -11.7740
            16  C1c C    26.2631  -10.4140
            17  C1a C    27.4421   -9.7370
            18  C1a C    25.0956   -9.7311
            19  C1a C    21.5644  -13.0680
            20  C1a C    21.5511  -11.7474
            21  C1a C    27.4814  -12.4820
            22  C2y C    19.2181  -19.9252
            23  C1y C    18.0169  -20.6186
            24  C1x C    18.0168  -22.0109
            25  C1x C    19.2225  -22.7071
            26  C1y C    20.4237  -22.0136
            27  C1x C    20.4238  -20.6214
            28  C1a C    16.7986  -19.9148
            29  O1a O    21.6334  -22.7120
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 2
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18    6   7 1
            19    9  11 1
            20    1  19 1 #Up
            21    8  20 1 #Down
            22   15  21 1 #Up
            23   13  22 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   23  28 1 #Down
            31   26  29 1 #Up
///
ENTRY       C06958                      Compound
NAME        Diltiazem
FORMULA     C22H26N2O4S
MASS        414.1613
REMARK      Same as: D07845
DBLINKS     CAS: 42399-41-7
            PubChem: 9173
            ChEBI: 101278
            NIKKAJI: J16.566B
ATOM        29
            1   C5x C    30.4793  -16.3413
            2   C1y C    29.6360  -15.2302
            3   C1y C    29.9717  -13.8715
            4   S2x S    31.2344  -13.2927
            5   N1y N    31.8870  -16.2966
            6   C8y C    32.4897  -13.9158
            7   C8y C    32.7766  -15.2864
            8   C8x C    34.1096  -15.7241
            9   C8x C    35.1552  -14.7884
            10  C8x C    34.8685  -13.4178
            11  C8x C    33.5352  -12.9801
            12  O5x O    29.7566  -17.5426
            13  C1b C    32.5660  -17.5230
            14  C8y C    28.9632  -12.9018
            15  C8x C    28.9632  -11.4999
            16  C8x C    27.7491  -10.7990
            17  C8y C    26.5350  -11.4999
            18  C8x C    26.5350  -12.9018
            19  C8x C    27.7491  -13.6028
            20  O2a O    25.3382  -10.8087
            21  C1a C    24.1532  -11.4927
            22  O7a O    28.2754  -15.5108
            23  C7a C    27.8367  -16.8326
            24  C1a C    26.4518  -17.1179
            25  O6a O    28.7568  -17.8676
            26  C1b C    33.9905  -17.4786
            27  N1c N    34.6591  -18.6859
            28  C1a C    36.0935  -18.7109
            29  C1a C    33.9326  -19.8941
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    1  12 2
            14    5  13 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    3  14 1 #Down
            22   17  20 1
            23   20  21 1
            24    2  22 1 #Down
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   13  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
///
ENTRY       C06960            Obsolete  Compound
NAME        Transferred to D00300
///
ENTRY       C06961                      Compound
NAME        Diphenidol
FORMULA     C21H27NO
MASS        309.2093
REMARK      Same as: D03858
DBLINKS     CAS: 972-02-1
            PubChem: 9175
            ChEBI: 4638
            NIKKAJI: J7.202H
ATOM        23
            1   C1d C    28.9397  -16.1084
            2   C8y C    27.7337  -16.8050
            3   C8y C    30.1574  -16.8050
            4   C1b C    28.8755  -14.7151
            5   O1a O    27.5756  -15.2536
            6   C8x C    27.7337  -18.1984
            7   C8x C    26.5336  -16.1084
            8   C8x C    30.1457  -18.1984
            9   C8x C    31.3575  -16.1084
            10  C1b C    30.0874  -14.0184
            11  C8x C    26.5336  -18.8952
            12  C8x C    25.3276  -16.8050
            13  C8x C    31.3518  -18.8952
            14  C8x C    32.5637  -16.8050
            15  C8x C    25.3276  -18.1984
            16  C8x C    32.5578  -18.1984
            17  C1b C    31.2762  -14.7065
            18  N1y N    32.4664  -14.0210
            19  C1x C    33.6566  -14.7099
            20  C1x C    34.8709  -14.0106
            21  C1x C    34.8724  -12.6093
            22  C1x C    33.6822  -11.9203
            23  C1x C    32.4679  -12.6197
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   11  15 1
            15   13  16 2
            16   12  15 2
            17   14  16 1
            18   10  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
///
ENTRY       C06962            Obsolete  Compound
NAME        Transferred to D00301
///
ENTRY       C06963                      Compound
NAME        Dipivefrin;
            Dipivefrine
FORMULA     C19H29NO5
MASS        351.2046
REMARK      Same as: D02349
DBLINKS     CAS: 52365-63-6
            PubChem: 9177
            ChEBI: 4646
            NIKKAJI: J244.400C
ATOM        25
            1   C8y C    21.7584  -17.0566
            2   C8y C    22.9716  -16.3569
            3   C8x C    21.7584  -18.4506
            4   O7a O    20.5511  -16.3569
            5   C8x C    24.1730  -17.0566
            6   O7a O    22.9716  -14.9629
            7   C8y C    22.9716  -19.1505
            8   C7a C    19.3438  -17.0566
            9   C8x C    24.1730  -18.4506
            10  C7a C    24.1847  -14.2689
            11  C1c C    22.9716  -20.5444
            12  C1d C    18.1367  -16.3569
            13  O6a O    19.3438  -18.4506
            14  C1d C    25.3920  -14.9688
            15  O6a O    24.1847  -12.8691
            16  C1b C    24.1847  -21.2385
            17  O1a O    21.7643  -21.2443
            18  C1a C    16.9235  -17.0509
            19  C1a C    18.0958  -15.0853
            20  C1a C    18.0958  -18.1123
            21  C1a C    26.6343  -14.2396
            22  C1a C    25.4386  -16.1411
            23  C1a C    25.4327  -13.1023
            24  N1b N    25.3920  -20.5386
            25  C1a C    26.5993  -21.2385
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   12  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 1
            23   16  24 1
            24   24  25 1
            25    7   9 2
///
ENTRY       C06964            Obsolete  Compound
NAME        Transferred to D00302
///
ENTRY       C06965                      Compound
NAME        Disopyramide
FORMULA     C21H29N3O
MASS        339.2311
REMARK      Same as: D00303
DBLINKS     CAS: 3737-09-5
            PubChem: 9179
            ChEBI: 4657
            NIKKAJI: J3.408H
ATOM        25
            1   C8x C    26.6090  -17.5457
            2   C8x C    26.6090  -18.9076
            3   C8x C    27.7884  -19.5885
            4   N5x N    28.9679  -18.9076
            5   C8y C    28.9679  -17.5457
            6   C8x C    27.7884  -16.8647
            7   C8x C    31.3267  -18.9076
            8   C8y C    31.3267  -17.5457
            9   C1d C    30.1473  -16.8647
            10  C8x C    32.5062  -19.5885
            11  C8x C    33.6856  -18.9076
            12  C8x C    33.6856  -17.5457
            13  C8x C    32.5062  -16.8647
            14  C1b C    30.1473  -15.5028
            15  C1b C    31.3288  -14.8207
            16  C5a C    28.1508  -15.7752
            17  N1a N    28.1508  -14.4133
            18  O5a O    26.9950  -16.4548
            19  N1c N    31.3288  -13.3240
            20  C1c C    32.4923  -12.6521
            21  C1c C    30.1334  -12.6337
            22  C1a C    28.9625  -13.3097
            23  C1a C    30.1336  -11.2810
            24  C1a C    33.6474  -13.3190
            25  C1a C    32.4924  -11.2812
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   16  17 1
            19   16  18 2
            20   15  19 1
            21   19  20 1
            22   19  21 1
            23   21  22 1
            24   21  23 1
            25   20  24 1
            26   20  25 1
///
ENTRY       C06966            Obsolete  Compound
NAME        Transferred to D00304
///
ENTRY       C06967                      Compound
NAME        Dobutamine
FORMULA     C18H23NO3
MASS        301.1678
REMARK      Same as: D03879
DBLINKS     CAS: 34368-04-2
            PubChem: 9181
            ChEBI: 4670
            NIKKAJI: J244.475E
ATOM        22
            1   C8y C    26.0327  -17.3595
            2   C8x C    27.2497  -16.6666
            3   C8x C    26.0270  -18.7628
            4   C1b C    24.8217  -16.6607
            5   C8y C    28.4609  -17.3711
            6   C8x C    27.2380  -19.4673
            7   C1b C    23.6047  -17.3595
            8   C8y C    28.4550  -18.7686
            9   O1a O    29.6778  -16.6783
            10  N1b N    22.3937  -16.6666
            11  O1a O    29.6662  -19.4730
            12  C1c C    21.1884  -17.3654
            13  C1b C    19.9715  -16.6666
            14  C1a C    21.1884  -18.7628
            15  C1b C    18.7603  -17.3654
            16  C8y C    17.5435  -16.6666
            17  C8x C    16.3382  -17.3654
            18  C8x C    17.5435  -15.2692
            19  C8x C    15.1213  -16.6666
            20  C8x C    16.3382  -14.5646
            21  C8y C    15.1213  -15.2692
            22  O1a O    13.9043  -14.5646
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    6   8 1
            23   20  21 1
///
ENTRY       C06968            Obsolete  Compound
NAME        Transferred to D00305
///
ENTRY       C06969                      Compound
NAME        Dorzolamide
FORMULA     C10H16N2O4S3
MASS        324.0272
REMARK      Same as: D07871
DBLINKS     CAS: 120279-96-1
            PubChem: 9183
            ChEBI: 4702
            PDB-CCD: ETS
            NIKKAJI: J488.895B
ATOM        19
            1   C8y C    29.3810  -14.1308
            2   C8y C    29.3810  -15.5298
            3   S2x S    28.1918  -13.5012
            4   S2x S    30.7101  -13.7111
            5   C1y C    28.1918  -16.2294
            6   C8x C    30.7101  -15.9496
            7   C1y C    27.0027  -14.1308
            8   O3c O    29.4510  -12.5919
            9   O3c O    27.0726  -12.6618
            10  C8y C    31.4796  -14.8303
            11  C1x C    27.0027  -15.5298
            12  N1b N    28.1918  -17.6284
            13  C1a C    25.8135  -13.5012
            14  S4a S    32.8786  -14.8303
            15  C1b C    27.0027  -18.2580
            16  O3c O    32.8786  -16.4392
            17  O3c O    32.8786  -13.5012
            18  N1a N    34.3476  -14.8303
            19  C1a C    25.8041  -17.5364
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    7  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   14  16 2
            16   14  17 2
            17   14  18 1
            18    6  10 2
            19    7  11 1
            20   15  19 1
///
ENTRY       C06970                      Compound
NAME        Doxazosin
FORMULA     C23H25N5O5
MASS        451.1856
REMARK      Same as: D07874
DBLINKS     CAS: 74191-85-8
            PubChem: 9184
            ChEBI: 4708
            NIKKAJI: J21.371C
ATOM        33
            1   C8y C    34.3176  -15.7611
            2   C8y C    34.3117  -17.1590
            3   N5x N    33.1118  -15.0561
            4   C8x C    35.5351  -15.0678
            5   C8x C    35.5234  -17.8639
            6   C8y C    33.0942  -17.8580
            7   C8y C    31.8943  -15.7494
            8   C8y C    36.7409  -15.7725
            9   C8y C    36.7350  -17.1706
            10  N5x N    31.8884  -17.1532
            11  N1a N    33.0942  -19.2620
            12  N1y N    30.6825  -15.0504
            13  O2a O    37.9583  -15.0794
            14  O2a O    37.9466  -17.8756
            15  C1x C    29.4710  -15.7377
            16  C1x C    30.6885  -13.6464
            17  C1a C    39.1700  -15.7842
            18  C1a C    39.1641  -17.1823
            19  C1x C    28.2594  -15.0387
            20  C1x C    29.4826  -12.9416
            21  N1y N    28.2710  -13.6464
            22  C5a C    27.0593  -12.9357
            23  C1y C    25.8418  -13.6347
            24  O5a O    27.0652  -11.5378
            25  O2x O    24.6302  -12.9240
            26  C1x C    25.8361  -15.0328
            27  C8y C    23.4127  -13.6231
            28  O2x O    24.6186  -15.7261
            29  C8y C    23.4070  -15.0270
            30  C8x C    22.2069  -12.9183
            31  C8x C    22.2069  -15.7202
            32  C8x C    20.9894  -13.6231
            33  C8x C    20.9894  -15.0270
BOND        37
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 2
            30   29  31 2
            31   30  32 1
            32   31  33 1
            33    7  10 2
            34    8   9 1
            35   20  21 1
            36   28  29 1
            37   32  33 2
///
ENTRY       C06971                      Compound
NAME        Doxepin
FORMULA     C19H21NO
MASS        279.1623
REMARK      Same as: D07875
DBLINKS     CAS: 1668-19-5
            PubChem: 9185
            ChEBI: 4710
            NIKKAJI: J9.508G
ATOM        21
            1   C1x C    26.3812  -19.3031
            2   C8y C    25.5374  -18.1914
            3   C8y C    25.8732  -16.8319
            4   C2y C    27.1368  -16.2527
            5   O2x O    27.7898  -19.3284
            6   C8y C    28.3929  -16.8762
            7   C8y C    28.6800  -18.2477
            8   C8x C    24.8642  -15.8617
            9   C8x C    23.5196  -16.2505
            10  C8x C    23.1837  -17.6099
            11  C8x C    24.1928  -18.5800
            12  C8x C    30.0137  -18.6856
            13  C8x C    31.0601  -17.7494
            14  C8x C    30.7730  -16.3780
            15  C8x C    29.4390  -15.9400
            16  C2b C    27.1582  -14.8149
            17  C1b C    27.1582  -13.4105
            18  C1b C    28.3829  -12.7036
            19  N1c N    29.5890  -13.4000
            20  C1a C    30.7766  -12.7143
            21  C1a C    29.5893  -14.8178
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       C06972                      Compound
NAME        Dronabinol;
            delta9-Tetrahydrocannabinol;
            Tetrahydrocannabinol
FORMULA     C21H30O2
MASS        314.2246
REMARK      Same as: D00306
COMMENT     Source: Cannabis sativa [TAX:3483]
            cannabinoid
DBLINKS     CAS: 1972-08-3
            PubChem: 9186
            KNApSAcK: C00002675
            3DMET: B02102
            NIKKAJI: J882F
ATOM        23
            1   C1y C    18.4115  -16.8533
            2   C8y C    19.5887  -17.5353
            3   C1y C    17.2226  -17.5353
            4   C2x C    18.4172  -15.4895
            5   C8y C    19.5887  -18.9108
            6   C8y C    20.7777  -16.8533
            7   C1z C    17.2226  -18.9108
            8   C1x C    16.0393  -16.8476
            9   C2y C    17.2284  -14.8018
            10  O2x O    18.4115  -19.5926
            11  C8x C    20.7777  -19.5926
            12  C8x C    21.9551  -17.5353
            13  O1a O    20.7777  -15.4838
            14  C1a C    17.2400  -20.5833
            15  C1a C    15.6548  -19.6218
            16  C1x C    16.0393  -15.4838
            17  C1a C    17.2341  -13.4381
            18  C8y C    21.9551  -18.9108
            19  C1b C    23.1382  -19.5926
            20  C1b C    24.3271  -18.9048
            21  C1b C    25.5043  -19.5868
            22  C1b C    26.6933  -18.9048
            23  C1a C    27.8705  -19.5868
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    9  17 1
            17   11  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    7  10 1
            24    9  16 1
            25   12  18 1
///
ENTRY       C06973                      Compound
NAME        Doxycycline
FORMULA     C22H24N2O8
MASS        444.1533
REMARK      Same as: D07876
DBLINKS     CAS: 564-25-0
            PubChem: 9187
            ChEBI: 50845
            LIPIDMAPS: LMPK07000001
            KNApSAcK: C00017127
            PDB-CCD: DXT
            3DMET: B02103
            NIKKAJI: J6.511K
ATOM        32
            1   C1y C    29.4719  -15.4805
            2   C1z C    29.5001  -16.8292
            3   C1y C    30.6543  -14.8205
            4   C1y C    28.3125  -14.7918
            5   C2y C    28.2839  -17.4950
            6   C5x C    30.6142  -17.5236
            7   C2y C    31.8078  -15.5149
            8   C1y C    27.1302  -15.4576
            9   C2y C    27.1888  -16.8119
            10  O1a O    28.2782  -18.8552
            11  C2y C    31.7963  -16.8637
            12  O5x O    30.5665  -18.8839
            13  O1a O    33.0018  -14.8550
            14  C1y C    25.9595  -14.7745
            15  C5x C    25.9480  -17.4892
            16  C5a C    32.9615  -17.5639
            17  C8y C    24.7885  -15.4462
            18  C8y C    24.7828  -16.8062
            19  O5x O    25.9480  -18.8436
            20  N1a N    34.1496  -16.8981
            21  O5a O    32.9897  -18.9240
            22  C8x C    23.6003  -14.7688
            23  C8y C    23.6062  -17.4835
            24  C8x C    22.4295  -15.4518
            25  C8x C    22.4295  -16.8119
            26  O1a O    23.6062  -18.8436
            27  C1a C    25.9647  -13.0615
            28  N1c N    30.6767  -12.6317
            29  C1a C    31.8769  -11.9648
            30  C1a C    29.4989  -11.9258
            31  O1a O    28.3024  -13.0752
            32  O1a O    29.4467  -18.2002
BOND        35
            1     5   9 2
            2     5  10 1
            3     6  11 1
            4     6  12 2
            5     7  13 1
            6     8  14 1
            7     9  15 1
            8    11  16 1
            9    14  17 1
            10   15  18 1
            11   15  19 2
            12   16  20 1
            13   16  21 2
            14   17  22 1
            15   18  23 1
            16   22  24 2
            17   23  25 2
            18   23  26 1
            19    7  11 2
            20    8   9 1
            21   17  18 2
            22   24  25 1
            23   14  27 1 #Down
            24    3  28 1 #Down
            25    1   2 1
            26   28  29 1
            27    1   3 1
            28   28  30 1
            29    1   4 1
            30    2   5 1
            31    2   6 1
            32    4  31 1 #Down
            33    3   7 1
            34    2  32 1 #Down
            35    4   8 1
///
ENTRY       C06974            Obsolete  Compound
NAME        Transferred to D00308
///
ENTRY       C06975                      Compound
NAME        Echothiophate
FORMULA     C9H23NO3PS
MASS        256.1136
REMARK
DBLINKS     CAS: 6736-03-4
            PubChem: 9189
            ChEBI: 4753
            NIKKAJI: J2.248I
ATOM        15
            1   O2b O    18.7894  -17.7623
            2   P1b P    19.9999  -17.0614
            3   S2a S    21.2104  -17.7551
            4   C1b C    22.4210  -17.0543
            5   C1b C    23.6315  -17.7480
            6   N1d N    24.8421  -17.0471 #+
            7   C1a C    26.0526  -17.7410
            8   O3b O    18.7824  -16.3606
            9   C1b C    18.7911  -19.1640
            10  C1a C    17.5779  -19.8661
            11  O2b O    21.2103  -16.3534
            12  C1b C    21.2026  -14.9518
            13  C1a C    22.4127  -14.2441
            14  C1a C    24.8390  -15.6455
            15  C1a C    26.0526  -16.3394
BOND        14
            1     2   8 2
            2     3   4 1
            3     1   9 1
            4     1   2 1
            5     9  10 1
            6     4   5 1
            7     2  11 1
            8    11  12 1
            9     5   6 1
            10   12  13 1
            11    2   3 1
            12    6  14 1
            13    6   7 1
            14    6  15 1
///
ENTRY       C06976                      Compound
NAME        Edrophonium
FORMULA     C10H16NO
MASS        166.1232
COMMENT     reversible cholinesterase inhibitor
DBLINKS     CAS: 312-48-1
            PubChem: 9190
            ChEBI: 251408
            PDB-CCD: EDR
            NIKKAJI: J5.502F
ATOM        12
            1   C8y C    10.3600   -6.9300
            2   C8x C    10.3600   -8.3300
            3   C8x C    11.5724   -9.0300
            4   C8x C    12.7849   -8.3300
            5   C8y C    12.7849   -6.9300
            6   C8x C    11.5724   -6.2300
            7   O1a O     9.1476   -6.2300
            8   N1d N    14.0160   -6.2190 #+
            9   C1b C    15.2212   -6.9147
            10  C1a C    16.4035   -6.2319
            11  C1a C    14.0160   -4.8190
            12  C1a C    14.0160   -7.6190
BOND        12
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     1   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11    8  11 1
            12    8  12 1
///
ENTRY       C06977                      Compound
NAME        Enalapril
FORMULA     C20H28N2O5
MASS        376.1998
REMARK      Same as: D07892
DBLINKS     CAS: 75847-73-3
            PubChem: 9191
            ChEBI: 4784
            NIKKAJI: J240.110J
ATOM        27
            1   N1y N    30.5806  -14.9711
            2   C1x C    30.5686  -13.5683
            3   C5a C    29.3740  -15.6916
            4   C1y C    31.9107  -15.3846
            5   C1x C    31.8948  -13.1249
            6   C1c C    28.1557  -15.0004
            7   O5a O    29.3915  -17.0916
            8   C1x C    32.7232  -14.2464
            9   N1b N    26.9666  -15.7210
            10  C1a C    28.1440  -13.6004
            11  C1c C    25.7482  -15.0238
            12  C1b C    24.5415  -15.7444
            13  C7a C    25.7364  -13.6297
            14  C1b C    23.3290  -15.0532
            15  O7a O    24.5181  -12.9502
            16  O6a O    26.9255  -12.9267
            17  C8y C    22.1223  -15.7736
            18  C8x C    20.8948  -15.0886
            19  C8x C    19.6967  -15.8039
            20  C8x C    19.6474  -17.1990
            21  C8x C    20.9446  -17.8840
            22  C8x C    22.1427  -17.1688
            23  C1b C    23.2870  -13.6836
            24  C1a C    22.0752  -13.0058
            25  C6a C    31.9107  -16.7799
            26  O6a O    30.6683  -17.4967
            27  O6a O    33.1107  -17.4733
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     6  10 1 #Up
            10    9  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17    5   8 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   15  23 1
            25   23  24 1
            26    4  25 1 #Up
            27   25  26 2
            28   25  27 1
///
ENTRY       C06978                      Compound
NAME        Encainide
FORMULA     C22H28N2O2
MASS        352.2151
REMARK      Same as: D07894
DBLINKS     CAS: 66778-36-7
            PubChem: 9192
            ChEBI: 4788
            NIKKAJI: J244.570K
ATOM        26
            1   C8y C    35.2100  -18.9700
            2   C8y C    36.4000  -18.2700
            3   N1b N    34.0200  -18.2700
            4   C8x C    35.2100  -20.3700
            5   C1b C    36.4000  -16.8700
            6   C8x C    37.6600  -18.9700
            7   C5a C    32.7600  -18.9700
            8   C8x C    36.4000  -21.0700
            9   C1b C    37.6600  -16.1700
            10  C8x C    37.6600  -20.3700
            11  C8y C    31.5700  -18.2700
            12  O5a O    32.7600  -20.3700
            13  C1y C    38.8500  -16.8700
            14  C8x C    30.3800  -18.9700
            15  C8x C    31.5700  -16.9400
            16  C1x C    38.8500  -18.2700
            17  N1y N    40.0400  -16.1700
            18  C8x C    29.1900  -18.3400
            19  C8x C    30.3800  -16.2400
            20  C1x C    40.0400  -18.9700
            21  C1x C    41.3000  -16.8700
            22  C8y C    29.1900  -16.9400
            23  C1x C    41.3000  -18.2700
            24  O2a O    27.9300  -16.2400
            25  C1a C    26.7400  -16.9400
            26  C1a C    40.0228  -14.7701
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2
            12    9  13 1
            13   11  14 2
            14   11  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   24  25 1
            25    8  10 1
            26   19  22 1
            27   21  23 1
            28   17  26 1
///
ENTRY       C06979                      Compound
NAME        Enoxacin
FORMULA     C15H17FN4O3
MASS        320.1285
REMARK      Same as: D00310
DBLINKS     CAS: 74011-58-8
            PubChem: 9193
            ChEBI: 157175
            NIKKAJI: J20.568K
ATOM        23
            1   C8y C    22.3469  -17.3424
            2   C8y C    22.3528  -15.9491
            3   N4y N    23.5535  -18.0535
            4   N5x N    21.1462  -18.0535
            5   C8y C    23.5652  -15.2613
            6   C8x C    21.1462  -15.2496
            7   C8x C    24.7660  -17.3598
            8   C1b C    23.5418  -19.4523
            9   C8y C    19.9337  -17.3481
            10  C8y C    24.7718  -15.9608
            11  O5x O    23.5768  -13.8566
            12  C8y C    19.9279  -15.9434
            13  C1a C    22.3236  -20.1461
            14  N1y N    18.7154  -18.0476
            15  C6a C    25.9958  -15.2730
            16  X   F    18.7154  -15.2496
            17  C1x C    18.7154  -19.4523
            18  C1x C    17.5030  -17.3424
            19  O6a O    27.2024  -15.9784
            20  O6a O    26.0017  -13.8682
            21  C1x C    17.5030  -20.1461
            22  C1x C    16.2907  -18.0476
            23  N1x N    16.2907  -19.4523
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23    7  10 2
            24    9  12 1
            25   22  23 1
///
ENTRY       C06980                      Compound
NAME        Esmolol
FORMULA     C16H25NO4
MASS        295.1784
REMARK      Same as: D07916
DBLINKS     CAS: 103598-03-4
            PubChem: 9194
            ChEBI: 4856
            NIKKAJI: J32.840E
ATOM        21
            1   C8y C    30.1234  -16.0990
            2   C8x C    28.9178  -16.8212
            3   C8x C    30.1001  -14.7012
            4   O2a O    31.3466  -16.7863
            5   C8x C    27.6247  -16.1399
            6   C8x C    28.8770  -14.0255
            7   C1b C    32.5520  -16.0640
            8   C8y C    27.6714  -14.7361
            9   C1c C    33.7752  -16.7513
            10  C1b C    26.4484  -14.0605
            11  C1b C    34.9692  -16.0291
            12  O1a O    33.7926  -18.1491
            13  C1b C    25.2544  -14.7770
            14  N1b N    36.1922  -16.7106
            15  C7a C    24.0255  -14.1014
            16  C1c C    37.3979  -15.9884
            17  O7a O    22.8256  -14.8177
            18  O6a O    24.0079  -12.7035
            19  C1a C    38.6209  -16.6756
            20  C1a C    37.3746  -14.5905
            21  C1a C    21.6025  -14.1421
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21    6   8 2
///
ENTRY       C06981            Obsolete  Compound
NAME        Transferred to D00311
///
ENTRY       C06982            Obsolete  Compound
NAME        Transferred to D00312
///
ENTRY       C06983            Obsolete  Compound
NAME        Transferred to D00313
///
ENTRY       C06984                      Compound
NAME        Ethambutol
FORMULA     C10H24N2O2
MASS        204.1838
REMARK      Same as: D07925
DBLINKS     CAS: 74-55-5
            PubChem: 9198
            ChEBI: 4877
            NIKKAJI: J5.261B
ATOM        14
            1   C1c C    24.1204  -15.0272
            2   N1b N    25.3322  -15.7262
            3   C1b C    22.9029  -15.7262
            4   C1b C    24.1204  -13.6290
            5   C1b C    26.5497  -15.0272
            6   C1a C    21.6912  -15.0272
            7   O1a O    25.3322  -12.9242
            8   C1b C    27.7556  -15.7262
            9   N1b N    28.9674  -15.0272
            10  C1c C    30.1848  -15.7262
            11  C1b C    31.3966  -15.0272
            12  C1b C    30.1848  -17.1244
            13  C1a C    32.6082  -15.7262
            14  O1a O    31.3966  -17.8293
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   12  14 1
///
ENTRY       C06985            Obsolete  Compound
NAME        Transferred to D00314
///
ENTRY       C06986                      Compound
NAME        Spirodilactone
FORMULA     C11H8O4
MASS        204.0423
REACTION    R05454 R05455
PATHWAY     ko00130  Ubiquinone and other terpenoid-quinone biosynthesis
DBLINKS     PubChem: 9200
            3DMET: B05236
            NIKKAJI: J1.968.558F
ATOM        15
            1   C1z C     0.4586   -0.1828
            2   C8y C    -0.3207    0.0759
            3   O7x O     0.9448    0.4793
            4   O7x O     0.0310   -0.8931
            5   C1x C     1.2655   -0.3724
            6   C8y C    -0.3172    0.8966
            7   C8x C    -1.0276   -0.3379
            8   C7x C     0.4655    1.1483
            9   C7x C     0.5724   -1.5138
            10  C1x C     1.3345   -1.1931
            11  C8x C    -1.0276    1.3103
            12  C8x C    -1.7448    0.0724
            13  O6a O     0.7276    1.9310
            14  O6a O     0.3862   -2.3172
            15  C8x C    -1.7448    0.8966
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 2
            13    9  14 2
            14   11  15 1
            15    6   8 1
            16    9  10 1
            17   12  15 2
///
ENTRY       C06988                      Compound
NAME        beta-1,2,3,4,5,6-Hexachlorocyclohexane;
            beta-Hexachlorocyclohexane;
            beta-BHC;
            beta-Lindane
FORMULA     C6H6Cl6
MASS        287.8601
REACTION    R05533 R07669
PATHWAY     ko00626  Naphthalene and anthracene degradation
ENZYME      3.8.1.5
DBLINKS     CAS: 319-85-7
            PubChem: 9201
            ChEBI: 28428
            NIKKAJI: J5.146B
ATOM        12
            1   C1y C    27.6315  -16.2460
            2   C1y C    27.6315  -17.6455
            3   C1y C    28.8473  -18.3489
            4   C1y C    30.0563  -17.6455
            5   C1y C    30.0563  -16.2460
            6   C1y C    28.8473  -15.5497
            7   X   Cl   26.4186  -15.5490
            8   X   Cl   28.8492  -19.7486
            9   X   Cl   31.2697  -15.5506
            10  X   Cl   28.8492  -14.1500
            11  X   Cl   26.4186  -18.3496
            12  X   Cl   31.2697  -18.3481
BOND        12
            1     6   1 1
            2     1   7 1 #Up
            3     1   2 1
            4     3   8 1 #Up
            5     2   3 1
            6     5   9 1 #Up
            7     3   4 1
            8     6  10 1 #Down
            9     4   5 1
            10    2  11 1 #Down
            11    5   6 1
            12    4  12 1 #Down
///
ENTRY       C06989                      Compound
NAME        delta-3,4,5,6-Tetrachlorocyclohexene;
            3,4,5,6-Tetrachlorocyclohexene
FORMULA     C6H6Cl4
MASS        217.9224
REACTION    R05533 R05534
PATHWAY     ko00626  Naphthalene and anthracene degradation
DBLINKS     PubChem: 9202
            NIKKAJI: J721.960A
ATOM        10
            1   C1y C     5.3773  -11.6845
            2   C1y C     4.6669  -11.2741
            3   C1y C     5.3773  -12.5128
            4   X   Cl    6.0987  -11.2741
            5   C1y C     3.9455  -11.6845
            6   C2x C     4.6669  -12.9307
            7   X   Cl    6.0987  -12.9307
            8   C2x C     3.9455  -12.5128
            9   X   Cl    4.6697  -10.4491
            10  X   Cl    3.2324  -11.2697
BOND        10
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     5   8 1
            7     6   8 2
            8     2   9 1
            9     1   2 1
            10    5  10 1
///
ENTRY       C06990                      Compound
NAME        Chlorobenzene;
            Monochlorobenzene;
            Benzene chloride;
            Phenyl chloride
FORMULA     C6H5Cl
MASS        112.008
REACTION    R05535 R06850 R06856
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
            ko00626  Naphthalene and anthracene degradation
ENZYME      1.14.12.-
DBLINKS     CAS: 108-90-7
            PubChem: 9203
            ChEBI: 28097
            PDB-CCD: 8CL
            NIKKAJI: J2.869J
ATOM        7
            1   C8y C    29.4229  -16.2285
            2   C8x C    29.4229  -17.6338
            3   C8x C    28.2161  -15.5290
            4   X   Cl   30.6415  -15.5290
            5   C8x C    28.2161  -18.3276
            6   C8x C    27.0032  -16.2285
            7   C8x C    27.0032  -17.6338
BOND        7
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   7 2
///
ENTRY       C06991            Obsolete  Compound
NAME        Transferred to D00315
///
ENTRY       C06992            Obsolete  Compound
NAME        Transferred to D00316
///
ENTRY       C06993            Obsolete  Compound
NAME        Transferred to D00317
///
ENTRY       C06994            Obsolete  Compound
NAME        Transferred to D00318
///
ENTRY       C06995            Obsolete  Compound
NAME        Transferred to D00319
///
ENTRY       C06996                      Compound
NAME        Fenfluramine
FORMULA     C12H16F3N
MASS        231.1235
REMARK      Same as: D07945
DBLINKS     CAS: 458-24-2
            PubChem: 9209
            ChEBI: 5000
            NIKKAJI: J5.760F
ATOM        16
            1   C8y C    23.3738  -17.9142
            2   C8x C    24.5844  -18.6101
            3   C8x C    23.3621  -16.5047
            4   C1b C    22.1632  -18.6101
            5   C8y C    25.8008  -17.9083
            6   C8x C    24.5844  -15.7971
            7   C1c C    20.9409  -17.9142
            8   C8x C    25.8008  -16.5047
            9   C1d C    27.0231  -18.6101
            10  N1b N    19.7245  -18.6101
            11  C1a C    20.9409  -16.5047
            12  X   F    28.3214  -19.3996
            13  X   F    27.6664  -17.5574
            14  X   F    26.2511  -19.7564
            15  C1b C    18.5022  -17.9142
            16  C1a C    17.2856  -18.6101
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 1
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   15  16 1
            16    6   8 1
///
ENTRY       C06997                      Compound
NAME        Fenoprofen
FORMULA     C15H14O3
MASS        242.0943
REMARK      Same as: D02350
DBLINKS     CAS: 31879-05-7
            PubChem: 9210
            NIKKAJI: J252.831B
ATOM        18
            1   C8x C    23.5165  -24.7775
            2   C8x C    23.5165  -26.1773
            3   C8x C    24.7287  -26.8772
            4   C8x C    25.9410  -26.1773
            5   C8y C    25.9410  -24.7775
            6   C8x C    24.7287  -24.0776
            7   O2a O    27.1783  -24.0776
            8   C8y C    28.3906  -24.7775
            9   C8x C    29.6028  -24.0776
            10  C8x C    28.3906  -26.1773
            11  C8x C    29.6028  -26.8772
            12  C8x C    30.8150  -26.1773
            13  C8y C    30.8150  -24.7775
            14  C1c C    32.0075  -24.0776
            15  C6a C    33.2198  -24.7775
            16  O6a O    34.4320  -24.0776
            17  C1a C    32.0025  -22.6780
            18  O6a O    33.2198  -26.1771
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    8  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    9  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   14  17 1
            19   15  18 2
///
ENTRY       C06998            Obsolete  Compound
NAME        Transferred to D00320
///
ENTRY       C06999                      Compound
NAME        Fexofenadine;
            4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-
            alpha,alpha-dimethylbenzeneacetic acid
FORMULA     C32H39NO4
MASS        501.2879
REMARK      Same as: D07958
DBLINKS     CAS: 83799-24-0
            PubChem: 9212
            ChEBI: 5050
            NIKKAJI: J413.164I
ATOM        37
            1   C8x C    24.0878  -18.8016
            2   C8x C    24.0878  -20.2039
            3   C8x C    25.3021  -20.9050
            4   C8x C    26.5166  -20.2039
            5   C8y C    26.5166  -18.8016
            6   C8x C    25.3021  -18.1005
            7   C8x C    28.9454  -20.2039
            8   C8y C    28.9454  -18.8016
            9   C1d C    27.7310  -18.1005
            10  C8x C    30.1598  -20.9050
            11  C8x C    31.3742  -20.2039
            12  C8x C    31.3742  -18.8016
            13  C8x C    30.1598  -18.1005
            14  C1y C    27.7310  -16.6982
            15  C1x C    28.9475  -15.9959
            16  C1x C    28.9475  -14.5936
            17  N1y N    27.7330  -13.8924
            18  C1x C    26.5166  -14.5948
            19  C1x C    26.5166  -15.9971
            20  O1a O    26.5166  -17.3993
            21  C1b C    27.7330  -12.4914
            22  C1b C    28.9480  -11.7899
            23  C1b C    30.1456  -12.4815
            24  C1c C    31.3347  -11.7951
            25  C8y C    32.5280  -12.4842
            26  O1a O    31.3349  -10.3881
            27  C8x C    32.5280  -13.8933
            28  C8x C    33.7424  -14.5946
            29  C8y C    34.9567  -13.8934
            30  C8x C    34.9568  -12.4843
            31  C8x C    33.7425  -11.7831
            32  C1d C    36.1702  -14.5941
            33  C6a C    37.3671  -13.9029
            34  O6a O    38.5566  -14.5898
            35  O6a O    37.3672  -12.4917
            36  C1a C    35.1787  -15.5857
            37  C1a C    37.1618  -15.5857
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    9  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   29  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   32  36 1
            40   32  37 1
///
ENTRY       C07000            Obsolete  Compound
NAME        Transferred to D00321
///
ENTRY       C07001                      Compound
NAME        Flecainide
FORMULA     C17H20F6N2O3
MASS        414.1378
REMARK      Same as: D07962
DBLINKS     CAS: 54143-55-4
            PubChem: 9214
            NIKKAJI: J12.413C
ATOM        28
            1   C1x C    22.8900  -14.9800
            2   C1x C    22.8900  -16.3800
            3   N1x N    24.1500  -17.0800
            4   C1y C    25.3400  -16.3800
            5   C1x C    25.3400  -14.9800
            6   C1x C    24.1500  -14.2800
            7   C1b C    26.6000  -17.0800
            8   N1b N    27.7900  -16.3800
            9   C5a C    28.9800  -17.0800
            10  C8y C    30.1700  -16.3800
            11  O5a O    28.9800  -18.4800
            12  C8y C    31.3600  -17.0800
            13  C8x C    32.5500  -16.3800
            14  C8x C    32.5500  -14.9800
            15  C8y C    31.3600  -14.2800
            16  C8x C    30.1700  -14.9800
            17  O2a O    31.3600  -12.8800
            18  C1b C    32.6200  -12.1100
            19  C1d C    33.8100  -12.8100
            20  X   F    35.0000  -13.5100
            21  X   F    33.1100  -14.0700
            22  X   F    34.5100  -11.6200
            23  O2a O    31.3600  -18.4800
            24  C1b C    32.5500  -19.1800
            25  C1d C    33.7400  -18.4800
            26  X   F    34.9300  -17.7800
            27  X   F    34.4400  -19.6700
            28  X   F    33.0400  -17.2200
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    9  11 2
            12   10  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   10  16 1
            18   15  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
            24   12  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   25  27 1
            29   25  28 1
///
ENTRY       C07002            Obsolete  Compound
NAME        Transferred to D00322
///
ENTRY       C07003            Obsolete  Compound
NAME        Transferred to D00323
///
ENTRY       C07004                      Compound
NAME        Fludrocortisone
FORMULA     C21H29FO5
MASS        380.1999
REMARK      Same as: D07967
DBLINKS     CAS: 127-31-1
            PubChem: 9217
            ChEBI: 50885
            LIPIDMAPS: LMST02030103
            LipidBank: SST0219
            PDB-CCD: ZK5
            NIKKAJI: J10.052H
ATOM        27
            1   C1x C    21.9800  -19.8100
            2   C5x C    21.9800  -21.2100
            3   C2x C    23.1700  -21.9100
            4   C2y C    24.4300  -21.2100
            5   C1z C    24.4300  -19.8100
            6   C1x C    23.1700  -19.1100
            7   C1x C    25.6200  -21.9100
            8   C1x C    26.8100  -21.2100
            9   C1y C    26.8100  -19.8100
            10  C1z C    25.6200  -19.1100
            11  C1y C    28.0000  -19.1100
            12  C1z C    28.0000  -17.7100
            13  C1x C    26.8100  -17.0100
            14  C1y C    25.6200  -17.7100
            15  O5x O    20.8600  -21.9100
            16  C1a C    24.4300  -18.4100
            17  O1a O    24.4300  -17.0100
            18  C1a C    28.0000  -16.3100
            19  X   F    25.6200  -20.5100
            20  C1x C    30.4249  -19.1100
            21  C1x C    30.4249  -17.7100
            22  C1z C    29.2124  -17.0100
            23  C5a C    29.2124  -15.4002
            24  C1b C    27.9832  -14.6903
            25  O5a O    30.4080  -14.7098
            26  O1a O    26.7792  -15.3854
            27  O1a O    30.4079  -16.3196
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21   10  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   22  23 1 #Up
            27   23  24 1
            28   23  25 2
            29   24  26 1
            30   22  27 1 #Down
///
ENTRY       C07005                      Compound
NAME        Flunisolide;
            Flunisolide anhydrous
FORMULA     C24H31FO6
MASS        434.2105
REMARK
DBLINKS     CAS: 3385-03-3
            PubChem: 9218
            ChEBI: 5106
            NIKKAJI: J3.402I
ATOM        31
            1   C2x C    24.8590  -16.7061
            2   C5x C    24.8590  -18.0877
            3   C2x C    26.0554  -18.7785
            4   C2y C    27.2519  -18.0877
            5   C1z C    27.2519  -16.7061
            6   C2x C    26.0554  -16.0154
            7   C1y C    28.4483  -18.7785
            8   C1x C    29.6447  -18.0877
            9   C1y C    29.6447  -16.7061
            10  C1y C    28.4483  -16.0154
            11  C1y C    30.8412  -16.0154
            12  C1z C    30.8412  -14.6338
            13  C1x C    29.6447  -13.9430
            14  C1y C    28.4483  -14.6338
            15  C1x C    32.1551  -16.4422
            16  C1y C    32.9672  -15.3246
            17  C1z C    32.1551  -14.2069
            18  O5x O    23.6625  -18.7785
            19  C1a C    27.2519  -15.3246
            20  O1a O    27.2539  -13.9442
            21  C1a C    30.8412  -13.2522
            22  X   F    28.4483  -20.1600
            23  O2x O    34.2811  -14.8976
            24  C1z C    34.2811  -13.5161
            25  O2x O    32.9672  -13.0892
            26  C1a C    34.2811  -12.1267
            27  C1a C    35.6705  -13.5161
            28  C5a C    32.1551  -12.1227
            29  O5a O    33.3668  -11.4230
            30  C1b C    30.9830  -11.4464
            31  O1a O    29.7902  -12.1356
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25    7  22 1 #Down
            26   16  23 1 #Down
            27   23  24 1
            28   24  25 1
            29   17  25 1 #Down
            30   24  26 1
            31   24  27 1
            32   17  28 1 #Up
            33   28  29 2
            34   28  30 1
            35   30  31 1
///
ENTRY       C07006                      Compound
NAME        Fluocinolone
FORMULA     C21H26F2O6
MASS        412.1697
DBLINKS     CAS: 807-38-5
            PubChem: 9219
            NIKKAJI: J17.083F
ATOM        29
            1   C2x C    26.4600  -16.5200
            2   C5x C    26.4600  -17.9200
            3   C2x C    27.6500  -18.6200
            4   C2y C    28.8400  -17.9200
            5   C1z C    28.8400  -16.5200
            6   C2x C    27.6500  -15.8900
            7   C1y C    30.0300  -18.6200
            8   C1x C    31.2200  -17.9200
            9   C1y C    31.2200  -16.5200
            10  C1z C    30.0300  -15.8900
            11  C1y C    32.4800  -15.8900
            12  C1z C    32.4800  -14.4900
            13  C1x C    31.2200  -13.7900
            14  C1y C    30.0300  -14.4900
            15  C1x C    33.7400  -16.3100
            16  C1y C    34.5800  -15.1900
            17  C1z C    33.7400  -14.0700
            18  O5x O    25.2700  -18.6200
            19  C1a C    28.8400  -15.1900
            20  O1a O    28.8400  -13.7900
            21  C1a C    32.4800  -13.0900
            22  C5a C    33.7400  -11.9700
            23  X   F    30.0300  -17.2200
            24  X   F    30.0300  -20.0200
            25  O5a O    35.0000  -11.2700
            26  C1b C    32.6200  -11.2700
            27  O1a O    31.4300  -11.9700
            28  O1a O    35.0923  -13.7077
            29  O1a O    35.9800  -15.1900
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   10  23 1 #Down
            27    7  24 1 #Down
            28   22  25 2
            29   22  26 1
            30   26  27 1
            31   17  28 1 #Down
            32   16  29 1 #Down
///
ENTRY       C07007            Obsolete  Compound
NAME        Transferred to D00325
///
ENTRY       C07008            Obsolete  Compound
NAME        Transferred to D00326
///
ENTRY       C07009            Obsolete  Compound
NAME        Transferred to D00327
///
ENTRY       C07010                      Compound
NAME        Fluphenazine
FORMULA     C22H26F3N3OS
MASS        437.1749
REMARK      Same as: D07977
DBLINKS     CAS: 69-23-8
            PubChem: 9223
            ChEBI: 5123
            NIKKAJI: J4.863A
ATOM        30
            1   C8y C    20.3214  -19.6630
            2   N1y N    21.5287  -18.9688
            3   C8y C    20.3214  -21.0568
            4   C8x C    19.1084  -18.9688
            5   C8y C    22.7533  -19.6863
            6   C1b C    21.5287  -17.5517
            7   S2x S    21.5287  -21.7450
            8   C8x C    19.1084  -21.7450
            9   C8x C    17.9012  -19.6863
            10  C8y C    22.7533  -21.0334
            11  C8x C    23.9665  -18.9864
            12  C1b C    22.7533  -16.8518
            13  C8x C    17.9012  -21.0334
            14  C8x C    23.9665  -21.7333
            15  C8y C    25.1912  -19.6980
            16  C1b C    22.7533  -15.4463
            17  C8x C    25.1912  -21.0217
            18  N1y N    23.9665  -14.7464
            19  C1x C    23.9082  -13.3468
            20  C1x C    25.1738  -15.4463
            21  C1x C    25.1912  -12.6586
            22  C1x C    26.4044  -14.7349
            23  N1y N    26.4044  -13.3701
            24  C1b C    27.6874  -12.6994
            25  C1b C    28.8976  -13.4271
            26  O1a O    30.1262  -12.7465
            27  C1d C    26.4233  -18.9892
            28  X   F    27.5800  -18.2700
            29  X   F    27.0900  -20.1600
            30  X   F    25.6900  -17.7800
BOND        33
            1    18  19 1
            2    18  20 1
            3    19  21 1
            4    20  22 1
            5    21  23 1
            6    23  24 1
            7     7  10 1
            8     9  13 1
            9    15  17 1
            10   22  23 1
            11    1   2 1
            12    1   3 2
            13    1   4 1
            14    2   5 1
            15    2   6 1
            16    3   7 1
            17    3   8 1
            18    4   9 2
            19    5  10 2
            20    5  11 1
            21    6  12 1
            22    8  13 2
            23   10  14 1
            24   11  15 2
            25   12  16 1
            26   14  17 2
            27   16  18 1
            28   24  25 1
            29   25  26 1
            30   15  27 1
            31   27  28 1
            32   27  29 1
            33   27  30 1
///
ENTRY       C07011            Obsolete  Compound
NAME        Transferred to D00328
///
ENTRY       C07012            Obsolete  Compound
NAME        Transferred to D00329
///
ENTRY       C07013            Obsolete  Compound
NAME        Transferred to D00330
///
ENTRY       C07014                      Compound
NAME        Fluvastatin
FORMULA     C24H26FNO4
MASS        411.1846
REMARK      Same as: D07983
DBLINKS     CAS: 93957-54-1
            PubChem: 9227
            ChEBI: 5136
            NIKKAJI: J360.319I
ATOM        30
            1   C8y C    20.9783  -16.8970
            2   C8x C    20.9783  -18.2997
            3   C8x C    22.1706  -19.0011
            4   C8y C    23.4330  -18.2997
            5   C8x C    23.4330  -16.8970
            6   C8x C    22.1706  -16.1957
            7   X   F    19.7861  -16.1957
            8   C8y C    24.6253  -19.0011
            9   C8y C    25.1162  -20.3336
            10  C8y C    26.4488  -20.3336
            11  N4y N    26.8696  -19.0011
            12  C8y C    25.7474  -18.1595
            13  C8x C    24.4149  -21.5259
            14  C8x C    25.1162  -22.7883
            15  C8x C    26.5189  -22.7883
            16  C8x C    27.2203  -21.5259
            17  C2b C    25.7474  -16.7568
            18  C1a C    29.3243  -19.0011
            19  C1c C    28.1320  -18.2997
            20  C1a C    28.1320  -16.8970
            21  C2b C    26.9397  -16.0554
            22  C1c C    26.9397  -14.6528
            23  C1b C    28.1320  -13.9514
            24  C1c C    29.3243  -14.6528
            25  C1b C    30.5165  -13.9514
            26  C6a C    31.7088  -14.6528
            27  O6a O    32.9011  -13.9514
            28  O6a O    31.7088  -16.0554
            29  O1a O    25.7474  -13.9514
            30  O1a O    29.3243  -16.0554
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 2
            14    9  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   10  16 2
            19   12  17 1
            20   18  19 1
            21   11  19 1
            22   19  20 1
            23   17  21 2
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   22  29 1 #Down
            32   24  30 1 #Up
///
ENTRY       C07016                      Compound
NAME        Fosinopril
FORMULA     C30H46NO7P
MASS        563.3012
REMARK      Same as: D07992
DBLINKS     CAS: 98048-97-6
            PubChem: 9228
            ChEBI: 5163
            NIKKAJI: J261.844C
ATOM        39
            1   C8x C    17.9583  -17.3398
            2   C8x C    17.9583  -18.7378
            3   C8x C    19.1467  -19.4369
            4   C8x C    20.4049  -18.7378
            5   C8y C    20.4049  -17.3398
            6   C8x C    19.1467  -16.6407
            7   C1b C    21.5933  -16.6407
            8   C1b C    22.8516  -17.3398
            9   C1b C    24.0399  -16.6407
            10  C1b C    25.2283  -17.3398
            11  P1a P    26.4865  -16.6407
            12  C1b C    27.6749  -17.3398
            13  C5a C    28.8632  -16.6407
            14  N1y N    30.1215  -17.3398
            15  O3b O    26.4865  -15.1728
            16  O5a O    28.8632  -15.2427
            17  C1x C    30.5409  -18.6679
            18  C1y C    31.9390  -18.6679
            19  C1x C    32.3584  -17.3398
            20  C1y C    31.2399  -16.5009
            21  C1y C    32.6380  -19.9262
            22  C1x C    31.9390  -21.1145
            23  C1x C    32.6380  -22.3029
            24  C1x C    34.0361  -22.3029
            25  C1x C    34.7351  -21.1145
            26  C1x C    34.0361  -19.9262
            27  C6a C    31.2399  -15.1029
            28  O6a O    32.4283  -14.4038
            29  O6a O    30.0516  -14.4038
            30  O2b O    26.4865  -18.1786
            31  C1c C    26.4865  -19.5767
            32  O7a O    25.2982  -20.2757
            33  C1c C    27.6749  -20.2757
            34  C1a C    28.8632  -19.5767
            35  C1a C    27.6749  -21.6738
            36  C7a C    24.1098  -19.5767
            37  C1b C    22.9215  -20.2757
            38  O6a O    24.1098  -18.1786
            39  C1a C    21.7331  -19.5767
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   11  15 2
            16   13  16 2
            17   14  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   14  20 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   21  26 1
            28   18  21 1 #Up
            29   20  27 1 #Down
            30   27  28 1
            31   27  29 2
            32   11  30 1
            33   30  31 1
            34   31  32 1 #Up
            35   31  33 1
            36   33  34 1
            37   33  35 1
            38   32  36 1
            39   36  37 1
            40   36  38 2
            41   37  39 1
///
ENTRY       C07017            Obsolete  Compound
NAME        Transferred to D00331
///
ENTRY       C07018            Obsolete  Compound
NAME        Transferred to D00332
///
ENTRY       C07019            Obsolete  Compound
NAME        Transferred to D00333
///
ENTRY       C07020            Obsolete  Compound
NAME        Transferred to D00334
///
ENTRY       C07021            Obsolete  Compound
NAME        Transferred to D00335
///
ENTRY       C07022                      Compound
NAME        Glyburide;
            Glibenclamide
FORMULA     C23H28ClN3O5S
MASS        493.1438
REMARK      Same as: D00336
DBLINKS     CAS: 10238-21-8
            PubChem: 9234
            ChEBI: 5441
            NIKKAJI: J3.430D
ATOM        33
            1   C8y C    26.8252  -19.4896
            2   C8y C    26.8192  -18.0900
            3   C8x C    28.0263  -20.1953
            4   C5a C    25.6122  -20.1836
            5   C8x C    28.0322  -17.3962
            6   O2a O    25.6122  -17.3905
            7   C8y C    29.2393  -19.5012
            8   N1b N    24.4051  -19.4896
            9   O5a O    25.6122  -21.5831
            10  C8x C    29.2451  -18.1017
            11  C1a C    25.6181  -15.9967
            12  X   Cl   30.4405  -20.2010
            13  C1b C    23.1982  -20.1836
            14  C1b C    21.9911  -19.4838
            15  C8y C    20.7840  -20.1836
            16  C8x C    20.7840  -21.5772
            17  C8x C    19.5769  -19.4838
            18  C8x C    19.5710  -22.2770
            19  C8x C    18.3639  -20.1836
            20  C8y C    18.3698  -21.5772
            21  S4a S    17.1628  -22.2712
            22  N1b N    15.9557  -21.5772
            23  O3c O    17.1628  -23.6707
            24  O3c O    17.1802  -20.7200
            25  C5a C    14.7428  -22.2712
            26  N1b N    13.5358  -21.5714
            27  O5a O    14.7428  -23.6648
            28  C1y C    12.3287  -22.2712
            29  C1x C    12.3287  -23.6648
            30  C1x C    11.1216  -21.5714
            31  C1x C    11.1216  -24.3646
            32  C1x C     9.9145  -22.2712
            33  C1x C     9.9145  -23.6648
BOND        35
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33    7  10 2
            34   19  20 1
            35   32  33 1
///
ENTRY       C07023                      Compound
NAME        Granisetron
FORMULA     C18H24N4O
MASS        312.195
REMARK      Same as: D04370
DBLINKS     CAS: 109889-09-0
            PubChem: 9235
            NIKKAJI: J258.427A
ATOM        23
            1   C1x C    26.5300  -16.4500
            2   C1x C    26.6700  -15.5400
            3   C1y C    27.6500  -16.1700
            4   C1y C    27.9300  -15.0500
            5   N1y N    26.7400  -13.7900
            6   C1x C    29.4000  -16.1700
            7   C1x C    29.1200  -15.0500
            8   C1y C    30.3800  -16.6600
            9   N1b N    31.4300  -17.5700
            10  C5a C    32.5500  -17.5700
            11  C8y C    33.1100  -16.5200
            12  O5a O    33.1100  -18.6200
            13  C1a C    26.0400  -12.6700
            14  C1x C    25.5500  -15.0500
            15  C8y C    34.4400  -16.5200
            16  C8y C    34.8600  -15.2600
            17  N4y N    33.8100  -14.4900
            18  N5x N    32.6900  -15.2600
            19  C8x C    35.3500  -17.5000
            20  C8x C    36.6100  -17.2200
            21  C8x C    37.0300  -15.9600
            22  C8x C    36.1200  -14.9800
            23  C1a C    33.8100  -13.1600
BOND        26
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     3   6 1
            5     4   7 1
            6     6   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 1
            10   10  12 2
            11    4   5 1
            12    7   8 1
            13    5  13 1
            14    2  14 1
            15    1  14 1
            16   11  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   11  18 2
            21   15  19 2
            22   19  20 1
            23   20  21 2
            24   21  22 1
            25   16  22 2
            26   17  23 1
///
ENTRY       C07024                      Compound
NAME        3'-Keto-3'-deoxy-ATP
FORMULA     C10H14N5O13P3
MASS        504.9801
REACTION    R05668 R05669
PATHWAY     ko00231  Puromycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 9236
            3DMET: B02104
            NIKKAJI: J1.012.248A
ATOM        31
            1   N4y N     2.5035    0.4759
            2   C8y C     3.1276    0.0414
            3   C1y C     1.7448    0.2310
            4   C8x C     2.7862    1.3000
            5   C8y C     3.8552    0.5759
            6   N5x N     3.2103   -0.7966
            7   O2x O     1.0724    0.7345
            8   C1y C     1.4897   -0.5069
            9   N5x N     3.6414    1.2966
            10  C8y C     4.5966    0.2517
            11  C8x C     3.9897   -1.1448
            12  C1y C     0.4172    0.2655
            13  C5x C     0.6724   -0.5069
            14  O1a O     1.9655   -1.1793
            15  N5x N     4.6931   -0.6241
            16  N1a N     5.2517    0.7379
            17  C1b C    -0.3621    0.5172
            18  O5x O     0.2345   -1.2414
            19  O2b O    -0.9724   -0.0345
            20  P1b P    -1.8000   -0.0345
            21  O2c O    -2.6241   -0.0345
            22  O1c O    -1.8035   -0.8586
            23  O1c O    -1.8035    0.7897
            24  P1b P    -3.4483   -0.0310
            25  O2c O    -4.2724   -0.0310
            26  O1c O    -3.4517   -0.8552
            27  O1c O    -3.4517    0.7966
            28  P1b P    -5.1000   -0.0276
            29  O1c O    -5.1034   -0.8517
            30  O1c O    -5.9241   -0.0207
            31  O1c O    -5.1034    0.8000
BOND        33
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 2
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    5   9 1
            32   11  15 1
            33   12  13 1
///
ENTRY       C07025                      Compound
NAME        3'-Keto-3'-deoxy-AMP
FORMULA     C10H12N5O7P
MASS        345.0474
REACTION    R05669 R05670
PATHWAY     ko00231  Puromycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 9237
            3DMET: B02105
            NIKKAJI: J2.764.870C
ATOM        23
            1   N4y N     0.9448    0.4655
            2   C8y C     1.5724    0.0310
            3   C1y C     0.1862    0.2172
            4   C8x C     1.2276    1.2862
            5   C8y C     2.3000    0.5655
            6   N5x N     1.6517   -0.8069
            7   O2x O    -0.4828    0.7172
            8   C1y C    -0.0690   -0.5207
            9   N5x N     2.0828    1.2793
            10  C8y C     3.0379    0.2379
            11  C8x C     2.4310   -1.1552
            12  C1y C    -1.1379    0.2517
            13  C5x C    -0.8862   -0.5207
            14  O1a O     0.4103   -1.1897
            15  N5x N     3.1345   -0.6414
            16  N1a N     3.6931    0.7241
            17  C1b C    -1.9207    0.5034
            18  O5x O    -1.3724   -1.1897
            19  O2b O    -2.5310   -0.0483
            20  P1b P    -3.3552   -0.0483
            21  O1c O    -3.3621   -0.8759
            22  O1c O    -4.1828   -0.0483
            23  O1c O    -3.3621    0.7793
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 2
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    5   9 1
            24   11  15 1
            25   12  13 1
///
ENTRY       C07026                      Compound
NAME        3'-Amino-3'-deoxy-AMP
FORMULA     C10H15N6O6P
MASS        346.0791
REACTION    R05670 R05671
PATHWAY     ko00231  Puromycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 9238
            PDB-CCD: 8AN
            3DMET: B05237
            NIKKAJI: J1.219.758F
ATOM        23
            1   N4y N    29.1807  -20.6371
            2   C8y C    30.2382  -21.3732
            3   C1y C    27.8897  -21.0520
            4   C8x C    29.6539  -19.2409
            5   C8y C    31.4710  -20.4677
            6   N5x N    30.3726  -22.7928
            7   O2x O    26.7563  -20.2049
            8   C1y C    27.4573  -22.3022
            9   N5x N    31.1028  -19.2466
            10  C8y C    32.7211  -21.0169
            11  C8x C    31.6987  -23.3829
            12  C1y C    25.6462  -20.9936
            13  C1y C    26.0786  -22.3022
            14  O1a O    28.2694  -23.4414
            15  N5x N    32.8846  -22.5007
            16  N1a N    33.8369  -20.1990
            17  C1b C    24.3259  -20.5671
            18  N1a N    25.2606  -23.4356
            19  O2b O    23.2860  -21.5018
            20  P1b P    21.8898  -21.5018
            21  O1c O    21.8838  -22.9040
            22  O1c O    20.4934  -21.5018
            23  O1c O    21.8838  -20.1054
BOND        25
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    5   9 1
            24   11  15 1
            25   12  13 1
///
ENTRY       C07027                      Compound
NAME        N6,N6,O-Tridemethylpuromycin-5'-phosphate
FORMULA     C19H24N7O8P
MASS        509.1424
REACTION    R05671 R05672
PATHWAY     ko00231  Puromycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 9239
            ChEBI: 27830
            3DMET: B05238
            NIKKAJI: J2.764.875D
ATOM        35
            1   N4y N    29.2221  -18.2712
            2   C1y C    27.9364  -18.6920
            3   C8y C    30.2975  -19.0133
            4   C8x C    29.7072  -16.8685
            5   C1y C    27.5039  -19.9543
            6   O2x O    26.7909  -17.8386
            7   C8y C    31.5364  -18.1017
            8   N5x N    30.4319  -20.4453
            9   N5x N    31.1623  -16.8745
            10  C1y C    26.1130  -19.9543
            11  O1a O    28.1642  -21.0881
            12  C1y C    25.6805  -18.6335
            13  C8y C    32.7987  -18.6627
            14  C8x C    31.7643  -21.0354
            15  N1b N    25.2890  -21.0822
            16  C1b C    24.3539  -18.2010
            17  N5x N    32.9565  -20.1529
            18  N1a N    33.9091  -17.8329
            19  C5a C    25.9843  -22.2919
            20  O2b O    23.3136  -19.1360
            21  C1c C    25.2773  -23.5017
            22  O5a O    27.3812  -22.2979
            23  P1b P    21.9110  -19.1360
            24  C1b C    25.9669  -24.7055
            25  N1a N    23.8806  -23.4900
            26  O1c O    21.9051  -20.5329
            27  O1c O    20.5143  -19.1360
            28  O1c O    21.9051  -17.7393
            29  C8y C    27.3636  -24.7055
            30  C8x C    28.0591  -25.9153
            31  C8x C    28.0649  -23.5017
            32  C8x C    29.4501  -25.9212
            33  C8x C    29.4558  -23.5076
            34  C8y C    30.1514  -24.7172
            35  O1a O    31.5481  -24.7172
BOND        38
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   21  25 1 #Down
            25   23  26 1
            26   23  27 1
            27   23  28 2
            28   24  29 1
            29   29  30 2
            30   29  31 1
            31   30  32 1
            32   31  33 2
            33   32  34 2
            34   34  35 1
            35    7   9 1
            36   10  12 1
            37   14  17 1
            38   33  34 1
///
ENTRY       C07028                      Compound
NAME        N-Acetyl-N6,N6,O-tridemethylpuromycin-5'-phosphate
FORMULA     C21H26N7O9P
MASS        551.153
REACTION    R05672 R05673
PATHWAY     ko00231  Puromycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 9240
            3DMET: B05239
            NIKKAJI: J2.764.876B
ATOM        38
            1   N4y N    29.1761  -18.2823
            2   C1y C    27.8845  -18.7031
            3   C8y C    30.2454  -19.0245
            4   C8x C    29.6611  -16.8798
            5   C1y C    27.4520  -19.9594
            6   O2x O    26.7450  -17.8441
            7   C8y C    31.4902  -18.1129
            8   N5x N    30.3858  -20.4504
            9   N5x N    31.1162  -16.8857
            10  C1y C    26.0671  -19.9594
            11  O1a O    28.1182  -21.0992
            12  C1y C    25.6346  -18.6447
            13  C8y C    32.7467  -18.6738
            14  C8x C    31.7122  -21.0407
            15  N1b N    25.2431  -21.0932
            16  C1b C    24.3022  -18.2122
            17  N5x N    32.9102  -20.1640
            18  N1a N    33.8628  -17.8382
            19  C5a C    25.9327  -22.3029
            20  O2b O    23.2620  -19.1472
            21  C1c C    25.2255  -23.5069
            22  O5a O    27.3352  -22.3089
            23  P1b P    21.8653  -19.1472
            24  C1b C    25.9210  -24.7164
            25  N1b N    23.8288  -23.5009
            26  O1c O    21.8594  -20.5440
            27  O1c O    20.4685  -19.1472
            28  O1c O    21.8594  -17.7446
            29  C8y C    27.3176  -24.7164
            30  C5a C    23.1218  -24.7106
            31  C8x C    28.0131  -25.9261
            32  C8x C    28.0189  -23.5126
            33  C1a C    21.7250  -24.6989
            34  O5a O    23.8171  -25.9261
            35  C8x C    29.4040  -25.9261
            36  C8x C    29.4098  -23.5184
            37  C8y C    30.0994  -24.7223
            38  O1a O    31.5019  -24.7281
BOND        41
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   21  25 1 #Down
            25   23  26 1
            26   23  27 1
            27   23  28 2
            28   24  29 1
            29   25  30 1
            30   29  31 2
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   32  36 2
            36   35  37 2
            37   37  38 1
            38    7   9 1
            39   10  12 1
            40   14  17 1
            41   36  37 1
///
ENTRY       C07029                      Compound
NAME        N-Acetyl-N6,O-didemethylpuromycin-5'-phosphate
FORMULA     C22H28N7O9P
MASS        565.1686
REACTION    R05673 R05674
PATHWAY     ko00231  Puromycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 9241
            3DMET: B05240
            NIKKAJI: J2.764.877K
ATOM        39
            1   N4y N    28.5516  -18.2823
            2   C1y C    27.2659  -18.7030
            3   C8y C    29.6270  -19.0245
            4   C8x C    29.0367  -16.8797
            5   C1y C    26.8275  -19.9655
            6   O2x O    26.1204  -17.8498
            7   C8y C    30.8659  -18.1128
            8   N5x N    29.7614  -20.4505
            9   N5x N    30.4919  -16.8854
            10  C1y C    25.4424  -19.9655
            11  O1a O    27.4937  -21.0992
            12  C1y C    25.0099  -18.6447
            13  C8y C    32.1282  -18.6738
            14  C8x C    31.0939  -21.0408
            15  N1b N    24.6184  -21.0934
            16  C1b C    23.6834  -18.2122
            17  N5x N    32.2860  -20.1641
            18  N1b N    33.2387  -17.8381
            19  C5a C    25.3138  -22.3032
            20  O2b O    22.6431  -19.1472
            21  C1a C    34.5244  -18.3933
            22  C1c C    24.6067  -23.5070
            23  O5a O    26.7107  -22.3089
            24  P1b P    21.2404  -19.1472
            25  C1b C    25.2963  -24.7168
            26  N1b N    23.2041  -23.5013
            27  O1c O    21.2345  -20.5441
            28  O1c O    19.8437  -19.1472
            29  O1c O    21.2345  -17.7446
            30  C8y C    26.6931  -24.7168
            31  C5a C    22.5027  -24.7110
            32  C8x C    27.3886  -25.9266
            33  C8x C    27.3944  -23.5129
            34  C1a C    21.1001  -24.7051
            35  O5a O    23.1924  -25.9266
            36  C8x C    28.7796  -25.9266
            37  C8x C    28.7853  -23.5187
            38  C8y C    29.4809  -24.7227
            39  O1a O    30.8776  -24.7285
BOND        42
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   22  25 1
            25   22  26 1 #Down
            26   24  27 1
            27   24  28 1
            28   24  29 2
            29   25  30 1
            30   26  31 1
            31   30  32 2
            32   30  33 1
            33   31  34 1
            34   31  35 2
            35   32  36 1
            36   33  37 2
            37   36  38 2
            38   38  39 1
            39    7   9 1
            40   10  12 1
            41   14  17 1
            42   37  38 1
///
ENTRY       C07030                      Compound
NAME        N-Acetyl-O-demethylpuromycin-5'-phosphate
FORMULA     C23H30N7O9P
MASS        579.1843
REACTION    R05674 R05675
PATHWAY     ko00231  Puromycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     PubChem: 9242
            3DMET: B05241
            NIKKAJI: J2.764.879G
ATOM        40
            1   N4y N    28.5344  -18.4681
            2   C8y C    29.6102  -19.2107
            3   C1y C    27.2482  -18.8891
            4   C8x C    29.0197  -17.0649
            5   C8y C    30.8496  -18.2986
            6   N5x N    29.7447  -20.6371
            7   C1y C    26.8155  -20.1461
            8   O2x O    26.1023  -18.0297
            9   N5x N    30.4754  -17.0709
            10  C8y C    32.1124  -18.8540
            11  C8x C    31.0776  -21.2277
            12  C1y C    25.4241  -20.1461
            13  O1a O    27.4761  -21.2861
            14  C1y C    24.9914  -18.8306
            15  N5x N    32.2762  -20.3508
            16  N1c N    33.2233  -18.0239
            17  N1b N    24.6055  -21.2804
            18  C1b C    23.6643  -18.3981
            19  C1a C    33.0595  -16.6382
            20  C1a C    34.5094  -18.5793
            21  C5a C    25.2954  -22.4847
            22  O2b O    22.6237  -19.3275
            23  C1c C    24.5880  -23.6949
            24  O5a O    26.6928  -22.4964
            25  P1b P    21.2262  -19.3275
            26  C1b C    25.2779  -24.9051
            27  N1b N    23.1908  -23.6891
            28  O1c O    21.2145  -20.7307
            29  O1c O    19.8232  -19.3275
            30  O1c O    21.2145  -17.9303
            31  C8y C    26.6811  -24.9051
            32  C5a C    22.4833  -24.8934
            33  C8x C    27.3710  -26.1094
            34  C8x C    27.3768  -23.7007
            35  C1a C    21.0860  -24.8875
            36  O5a O    23.1732  -26.1094
            37  C8x C    28.7625  -26.1154
            38  C8x C    28.7682  -23.7066
            39  C8y C    29.4641  -24.9109
            40  O1a O    30.8613  -24.9168
BOND        43
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   14  18 1 #Up
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 1 #Down
            27   25  28 1
            28   25  29 1
            29   25  30 2
            30   26  31 1
            31   27  32 1
            32   31  33 2
            33   31  34 1
            34   32  35 1
            35   32  36 2
            36   33  37 1
            37   34  38 2
            38   37  39 2
            39   39  40 1
            40    5   9 1
            41   11  15 1
            42   12  14 1
            43   38  39 1
///
ENTRY       C07031                      Compound
NAME        N-Acetyl-O-demethylpuromycin
FORMULA     C23H29N7O6
MASS        499.2179
REACTION    R05675 R05676
PATHWAY     ko00231  Puromycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.38
DBLINKS     PubChem: 9243
            3DMET: B05242
            NIKKAJI: J2.764.882G
ATOM        36
            1   N4y N    27.9314  -18.4754
            2   C8y C    29.0008  -19.2231
            3   C1y C    26.6403  -18.8959
            4   C8x C    28.4164  -17.0731
            5   C8y C    30.2454  -18.3058
            6   N5x N    29.1409  -20.6488
            7   C1y C    26.2079  -20.1581
            8   O2x O    25.5008  -18.0430
            9   N5x N    29.8714  -17.0788
            10  C8y C    31.5015  -18.8668
            11  C8x C    30.4673  -21.2390
            12  C1y C    24.8230  -20.1581
            13  O1a O    26.8739  -21.2975
            14  C1y C    24.3907  -18.8375
            15  N5x N    31.6651  -20.3567
            16  N1c N    32.6174  -18.0370
            17  N1b N    23.9991  -21.2915
            18  C1b C    23.0586  -18.4052
            19  C1a C    33.8971  -18.5864
            20  C1a C    32.4480  -16.6464
            21  C5a C    24.6886  -22.4953
            22  O1a O    22.0185  -19.3401
            23  C1c C    23.9817  -23.7048
            24  O5a O    26.0852  -22.5010
            25  C1b C    24.6769  -24.9083
            26  N1b N    22.5853  -23.6931
            27  C8y C    26.0735  -24.9083
            28  C5a C    21.8782  -24.9026
            29  C8x C    26.7630  -26.1178
            30  C8x C    26.7746  -23.7048
            31  C1a C    20.4818  -24.8966
            32  O5a O    22.5736  -26.1178
            33  C8x C    28.1593  -26.1236
            34  C8x C    28.1653  -23.7105
            35  C8y C    28.8547  -24.9200
            36  O1a O    30.2569  -24.9258
BOND        39
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   14  18 1 #Up
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25   23  26 1 #Down
            26   25  27 1
            27   26  28 1
            28   27  29 2
            29   27  30 1
            30   28  31 1
            31   28  32 2
            32   29  33 1
            33   30  34 2
            34   33  35 2
            35   35  36 1
            36    5   9 1
            37   11  15 1
            38   12  14 1
            39   34  35 1
///
ENTRY       C07032                      Compound
NAME        N-Acetylpuromycin
FORMULA     C24H31N7O6
MASS        513.2336
REACTION    R05676 R05677
PATHWAY     ko00231  Puromycin biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.38
DBLINKS     PubChem: 9244
            3DMET: B05243
            NIKKAJI: J2.764.883E
ATOM        37
            1   N4y N    27.8966  -18.4800
            2   C8y C    28.9662  -19.2282
            3   C1y C    26.6049  -18.9067
            4   C8x C    28.3818  -17.0773
            5   C8y C    30.2052  -18.3105
            6   N5x N    29.1006  -20.6544
            7   C1y C    26.1723  -20.1633
            8   O2x O    25.4652  -18.0475
            9   N5x N    29.8371  -17.0890
            10  C8y C    31.4678  -18.8716
            11  C8x C    30.4332  -21.2447
            12  C1y C    24.7813  -20.1633
            13  O1a O    26.8329  -21.3030
            14  C1y C    24.3546  -18.8484
            15  N5x N    31.6314  -20.3622
            16  N1c N    32.5782  -18.0417
            17  N1b N    23.9631  -21.2973
            18  C1b C    23.0220  -18.4099
            19  C1a C    33.8642  -18.5911
            20  C1a C    32.4146  -16.6506
            21  C5a C    24.6528  -22.5012
            22  O1a O    21.9816  -19.3452
            23  C1c C    23.9455  -23.7111
            24  O5a O    26.0496  -22.5072
            25  C1b C    24.6411  -24.9152
            26  N1b N    22.5486  -23.7054
            27  C8y C    26.0379  -24.9152
            28  C5a C    21.8413  -24.9093
            29  C8x C    26.7276  -26.1251
            30  C8x C    26.7393  -23.7170
            31  C1a C    20.4445  -24.9035
            32  O5a O    22.5369  -26.1251
            33  C8x C    28.1187  -26.1309
            34  C8x C    28.1304  -23.7170
            35  C8y C    28.8201  -24.9269
            36  O2a O    30.2169  -24.9327
            37  C1a C    30.9125  -23.7111
BOND        40
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   14  18 1 #Up
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25   23  26 1 #Down
            26   25  27 1
            27   26  28 1
            28   27  29 2
            29   27  30 1
            30   28  31 1
            31   28  32 2
            32   29  33 1
            33   30  34 2
            34   33  35 2
            35   35  36 1
            36   36  37 1
            37    5   9 1
            38   11  15 1
            39   12  14 1
            40   34  35 1
///
ENTRY       C07033            Obsolete  Compound
NAME        Transferred to D00337
///
ENTRY       C07034                      Compound
NAME        Guanabenz
FORMULA     C8H8Cl2N4
MASS        230.0126
REMARK      Same as: D04375
DBLINKS     CAS: 5051-62-7
            PubChem: 9246
            NIKKAJI: J9.632F
ATOM        14
            1   C8y C    25.4194  -16.1355
            2   C8y C    25.4135  -17.5268
            3   C8y C    26.6245  -15.4253
            4   C2b C    24.2027  -15.4310
            5   C8x C    26.6245  -18.2254
            6   X   Cl   24.1968  -18.2197
            7   C8x C    27.8353  -16.1296
            8   X   Cl   26.6186  -14.0222
            9   N2b N    22.9976  -16.1355
            10  C8x C    27.8353  -17.5268
            11  N1b N    21.7867  -15.4310
            12  C2c C    20.5701  -16.1355
            13  N1a N    19.3591  -15.4310
            14  N2a N    20.5701  -17.5385
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14    7  10 2
///
ENTRY       C07035                      Compound
NAME        Guanadrel
FORMULA     C10H19N3O2
MASS        213.1477
REMARK      Same as: D08029
DBLINKS     CAS: 40580-59-4
            PubChem: 9247
            ChEBI: 5555
            NIKKAJI: J16.514J
ATOM        15
            1   C1y C    29.8797  -15.4327
            2   C1b C    28.6454  -16.1184
            3   N1b N    27.4797  -15.2956
            4   C2c C    26.1083  -16.0499
            5   N1a N    24.8741  -15.2270
            6   N2a N    26.1083  -17.5584
            7   C1x C    29.8797  -14.0613
            8   O2x O    31.1826  -15.8441
            9   C1z C    32.0054  -14.7470
            10  O2x O    31.1826  -13.6499
            11  C1x C    32.6911  -15.9127
            12  C1x C    34.0625  -15.9127
            13  C1x C    34.7482  -14.7470
            14  C1x C    34.0625  -13.5127
            15  C1x C    32.6911  -13.5127
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 2
            6     1   7 1
            7     1   8 1
            8     8   9 1
            9     9  10 1
            10    7  10 1
            11    9  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16    9  15 1
///
ENTRY       C07036                      Compound
NAME        Guanethidine
FORMULA     C10H22N4
MASS        198.1844
REMARK      Same as: D08030
DBLINKS     CAS: 55-65-2
            PubChem: 9248
            ChEBI: 5557
            NIKKAJI: J4.562D
ATOM        14
            1   N1y N    32.5637  -14.9408
            2   C1b C    31.3813  -14.2592
            3   C1x C    32.5170  -16.4201
            4   C1x C    33.5772  -13.9330
            5   C1b C    30.1989  -14.9408
            6   C1x C    33.5772  -17.3929
            7   C1x C    34.9868  -13.9330
            8   N1b N    29.0166  -14.2592
            9   C1x C    34.9809  -17.3929
            10  C1x C    35.9944  -14.9408
            11  C2c C    27.8342  -14.9408
            12  C1x C    35.9886  -16.3968
            13  N1a N    26.6459  -14.2592
            14  N2a N    27.8342  -16.3037
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   10  12 1
///
ENTRY       C07037                      Compound
NAME        Guanfacine
FORMULA     C9H9Cl2N3O
MASS        245.0123
REMARK      Same as: D08031
DBLINKS     CAS: 29110-47-2
            PubChem: 9249
            NIKKAJI: J21.225C
ATOM        15
            1   C8y C    25.4371  -16.1296
            2   C1b C    24.2200  -15.4251
            3   C8y C    25.4254  -17.5215
            4   C8y C    26.6425  -15.4194
            5   C5a C    23.0146  -16.1296
            6   C8x C    26.6425  -18.2203
            7   X   Cl   24.2143  -18.2144
            8   C8x C    27.8537  -16.1180
            9   X   Cl   26.6366  -14.0158
            10  N1b N    21.8034  -15.4251
            11  O5a O    23.0146  -17.5273
            12  C8x C    27.8537  -17.5215
            13  C2c C    20.5863  -16.1296
            14  N1a N    19.3750  -15.4251
            15  N2a N    20.5863  -17.5273
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 2
            15    8  12 1
///
ENTRY       C07038            Obsolete  Compound
NAME        Transferred to D00338
///
ENTRY       C07039            Obsolete  Compound
NAME        Transferred to D00339
///
ENTRY       C07040                      Compound
NAME        Hydralazine
FORMULA     C8H8N4
MASS        160.0749
REMARK      Same as: D08044
DBLINKS     CAS: 86-54-4
            PubChem: 9252
            NIKKAJI: J4.262E
ATOM        12
            1   C8y C    23.5670  -16.4793
            2   C8y C    23.5611  -17.8780
            3   C8y C    24.7850  -15.7917
            4   C8x C    22.3547  -15.7800
            5   C8x C    24.7674  -18.5831
            6   C8x C    22.3547  -18.5831
            7   N4x N    25.9913  -16.4910
            8   N2b N    24.7907  -14.3873
            9   C8x C    21.1369  -16.4793
            10  N5x N    25.9854  -17.8896
            11  C8x C    21.1427  -17.8837
            12  N1a N    26.0087  -13.6937
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 1
            12    7  10 1
            13    9  11 1
///
ENTRY       C07041            Obsolete  Compound
NAME        Transferred to D00340
///
ENTRY       C07042                      Compound
NAME        Hydromorphone
FORMULA     C17H19NO3
MASS        285.1365
REMARK      Same as: D08047
DBLINKS     CAS: 466-99-9
            PubChem: 9254
            ChEBI: 5790
            NIKKAJI: J5.904H
ATOM        21
            1   C1z C    27.8463  -15.0876
            2   C8y C    27.8463  -13.7658
            3   C1y C    29.0290  -15.7832
            4   C1y C    26.7332  -15.7137
            5   C1x C    29.0290  -14.4615
            6   C8y C    26.7332  -13.1397
            7   C8y C    29.0290  -13.1397
            8   C1y C    30.1420  -15.0876
            9   C1x C    29.0290  -17.0354
            10  O2x O    25.4115  -14.3918
            11  C5x C    26.7332  -17.0354
            12  C1x C    31.2550  -14.4615
            13  C8y C    26.7332  -11.8179
            14  C1x C    30.1420  -13.8353
            15  C8x C    29.0290  -11.8179
            16  N1y N    31.2550  -15.7832
            17  C1x C    27.8463  -17.7311
            18  O5x O    25.6202  -17.7311
            19  C8x C    27.9159  -11.1919
            20  O1a O    25.6202  -11.1919
            21  C1a C    32.6516  -15.7832
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25   16  21 1
///
ENTRY       C07043                      Compound
NAME        Hydroxychloroquine
FORMULA     C18H26ClN3O
MASS        335.1764
REMARK      Same as: D08050
DBLINKS     CAS: 118-42-3
            PubChem: 9255
            NIKKAJI: J5.298A
ATOM        23
            1   C8x C    11.5500  -13.2300
            2   C8y C    11.5500  -14.6300
            3   C8x C    12.7624  -15.3300
            4   C8y C    13.9749  -14.6300
            5   C8y C    13.9749  -13.2300
            6   C8x C    12.7624  -12.5300
            7   N5x N    15.1873  -15.3300
            8   C8x C    16.3997  -14.6300
            9   C8x C    16.3997  -13.2300
            10  C8y C    15.1873  -12.5300
            11  X   Cl   10.3376  -15.3300
            12  N1b N    15.1873  -11.1300
            13  C1c C    16.4018  -10.4288
            14  C1b C    17.5983  -11.1198
            15  C1a C    16.4018   -9.0302
            16  C1b C    18.7851  -10.4346
            17  C1b C    19.9766  -11.1228
            18  N1c N    21.1660  -10.4361
            19  C1b C    22.3562  -11.1235
            20  C1b C    23.5462  -10.4365
            21  O1a O    24.7360  -11.1237
            22  C1b C    21.1662   -9.0302
            23  C1a C    22.3590   -8.3416
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    2  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 1
            24   22  23 1
///
ENTRY       C07044                      Compound
NAME        Hydroxyurea;
            Hydroxycarbamide
FORMULA     CH4N2O2
MASS        76.0273
REMARK      Same as: D00341
DBLINKS     CAS: 127-07-1
            PubChem: 9256
            ChEBI: 44423
            PDB-CCD: NHY
            NIKKAJI: J2.937H
ATOM        5
            1   C5a C    25.2773  -18.3400
            2   N1b N    26.4812  -19.0436
            3   N1a N    24.0675  -19.0436
            4   O5a O    25.2773  -16.9385
            5   O1b O    27.6967  -18.3400
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C07045                      Compound
NAME        Hydroxyzine
FORMULA     C21H27ClN2O2
MASS        374.1761
REMARK      Same as: D08054
DBLINKS     CAS: 68-88-2
            PubChem: 9257
            ChEBI: 5818
            NIKKAJI: J4.860G
ATOM        26
            1   C8x C    21.4200  -18.2700
            2   C8y C    21.4200  -19.6700
            3   C8x C    22.6100  -20.3700
            4   C8x C    23.8700  -19.6700
            5   C8y C    23.8700  -18.2700
            6   C8x C    22.6100  -17.5700
            7   C8x C    26.2500  -19.6700
            8   C8y C    26.2500  -18.2700
            9   C1c C    25.0600  -17.5700
            10  N1y N    25.0600  -16.1700
            11  C1x C    26.2500  -15.4700
            12  C1x C    26.2500  -14.0700
            13  N1y N    25.0600  -13.3700
            14  C1x C    23.8700  -14.0700
            15  C1x C    23.8700  -15.4700
            16  C8x C    27.5100  -20.3700
            17  C8x C    28.7000  -19.6700
            18  C8x C    28.7000  -18.2700
            19  C8x C    27.5100  -17.5700
            20  X   Cl   20.2300  -20.3700
            21  C1b C    25.0600  -11.9700
            22  C1b C    26.2500  -11.2700
            23  O2a O    27.4400  -11.9700
            24  C1b C    28.6300  -11.2700
            25  C1b C    29.8900  -11.9700
            26  O1a O    31.0800  -11.2700
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17    7  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21    8  19 2
            22    2  20 1
            23   13  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
///
ENTRY       C07046            Obsolete  Compound
NAME        Transferred to D00342
///
ENTRY       C07047                      Compound
NAME        Ifosfamide
FORMULA     C7H15Cl2N2O2P
MASS        260.0248
REMARK      Same as: D00343
COMMENT     alkylating agent
REACTION    R08285 R08286 R08287
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.14.14.1
DBLINKS     CAS: 3778-73-2
            PubChem: 9259
            ChEBI: 5864
            NIKKAJI: J2.196B
ATOM        14
            1   P1a P    27.8305  -19.5950
            2   N1b N    27.8363  -18.1153
            3   N1y N    28.9742  -20.2613
            4   O2x O    26.6808  -20.2613
            5   O3b O    26.5512  -18.8522
            6   C1x C    28.9742  -21.5878
            7   C1x C    26.6808  -21.5878
            8   C1x C    27.8305  -22.2422
            9   C1b C    30.1795  -19.5231
            10  C1b C    31.4047  -20.2303
            11  X   Cl   32.6296  -19.5231
            12  C1b C    26.6476  -17.4300
            13  C1b C    25.4351  -18.1300
            14  X   Cl   24.2227  -17.4300
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   8 1
            9     3   9 1
            10    9  10 1
            11   10  11 1
            12    2  12 1
            13   12  13 1
            14   13  14 1
///
ENTRY       C07048            Obsolete  Compound
NAME        Transferred to D00344
///
ENTRY       C07049                      Compound
NAME        Imipramine
FORMULA     C19H24N2
MASS        280.1939
REMARK      Same as: D08070
DBLINKS     CAS: 50-49-7
            PubChem: 9261
            ChEBI: 47499
            PDB-CCD: IXX
            NIKKAJI: J8.587A
ATOM        21
            1   C1x C    28.2800  -17.6400
            2   C8y C    27.4400  -16.5200
            3   C8y C    27.7900  -15.1900
            4   N1y N    29.0500  -14.6300
            5   C1x C    29.6800  -17.6400
            6   C8y C    30.3100  -15.2600
            7   C8y C    30.5900  -16.5900
            8   C8x C    26.7400  -14.2100
            9   C8x C    25.4100  -14.6300
            10  C8x C    25.0600  -15.9600
            11  C8x C    26.1100  -16.9400
            12  C8x C    31.9200  -17.0100
            13  C8x C    32.9700  -16.1000
            14  C8x C    32.6900  -14.7000
            15  C8x C    31.3600  -14.2800
            16  C1b C    29.0500  -13.2300
            17  C1b C    30.2400  -12.5300
            18  C1b C    31.4300  -13.2300
            19  N1c N    32.6900  -12.6000
            20  C1a C    33.8800  -13.3000
            21  C1a C    32.6900  -11.2000
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       C07050            Obsolete  Compound
NAME        Transferred to D00345
///
ENTRY       C07051                      Compound
NAME        Indinavir
FORMULA     C36H47N5O4
MASS        613.3628
REMARK
DBLINKS     CAS: 150378-17-9
            PubChem: 9263
            ChEBI: 44032
            PDB-CCD: MK1
            NIKKAJI: J566.361J
ATOM        45
            1   C8y C    31.2276  -17.0216
            2   C1y C    30.1791  -16.0837
            3   C8y C    32.4451  -16.3109
            4   C8x C    31.2334  -18.4254
            5   C1y C    30.7499  -14.8022
            6   N1b N    29.0083  -16.8234
            7   C1x C    32.1479  -14.9419
            8   C8x C    33.6566  -17.0216
            9   C8x C    32.4451  -19.1187
            10  O1a O    30.0392  -13.5905
            11  C5a C    27.6742  -16.0371
            12  C8x C    33.6626  -18.4196
            13  C1c C    26.4627  -16.7420
            14  O5a O    27.6742  -14.6390
            15  C1b C    26.4627  -18.1458
            16  C1b C    25.2452  -16.0371
            17  C8y C    27.6742  -18.8389
            18  C1c C    24.0337  -16.7420
            19  C8x C    27.6685  -20.2370
            20  C8x C    28.8743  -18.1399
            21  C1b C    22.8162  -16.0430
            22  O1a O    24.0337  -18.1458
            23  C8x C    28.8800  -20.9419
            24  C8x C    30.0918  -18.8389
            25  N1y N    21.6045  -16.7478
            26  C8x C    30.0918  -20.2370
            27  C1y C    20.3929  -16.0430
            28  C1x C    21.6045  -18.1458
            29  C1x C    19.1871  -16.7478
            30  C5a C    20.3870  -14.4349
            31  C1x C    20.3929  -18.8448
            32  N1y N    19.1929  -18.1458
            33  N1b N    19.1812  -13.7359
            34  O5a O    21.6045  -13.7359
            35  C1b C    17.9813  -18.8448
            36  C1d C    17.9697  -14.4349
            37  C8y C    16.7639  -18.1458
            38  C1a C    16.6823  -15.1980
            39  C1a C    18.5988  -15.4776
            40  C1a C    17.3173  -13.2758
            41  C8x C    16.7639  -16.7478
            42  C8x C    15.5581  -18.8448
            43  C8x C    15.5581  -16.0430
            44  N5x N    14.3406  -18.1458
            45  C8x C    14.3406  -16.7478
BOND        49
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Down
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1 #Down
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45    5   7 1
            46    9  12 1
            47   24  26 1
            48   31  32 1
            49   44  45 2
///
ENTRY       C07052                      Compound
NAME        Ipratropium
FORMULA     C20H30NO3
MASS        332.2226
COMMENT     synthesisi muscarinic cholinergic receptor antagonist
DBLINKS     CAS: 60205-81-4
            PubChem: 9264
            ChEBI: 5956
            NIKKAJI: J245.594C
ATOM        24
            1   C1x C    21.8400  -15.0500
            2   C1x C    22.1900  -13.8600
            3   C1y C    23.0300  -14.7700
            4   C1y C    23.3800  -13.5800
            5   N2y N    22.1200  -12.2500 #+
            6   C1x C    24.9200  -14.7700
            7   C1x C    24.6400  -13.5800
            8   C1y C    25.9700  -15.3300
            9   O7a O    27.0200  -16.1700
            10  C7a C    28.2100  -16.1700
            11  C1c C    28.8400  -15.1200
            12  O6a O    28.8400  -17.3600
            13  C8y C    30.1000  -15.1200
            14  C1b C    28.2100  -14.0700
            15  O1a O    28.8400  -13.0200
            16  C8x C    30.8000  -16.3800
            17  C8x C    32.2000  -16.3800
            18  C8x C    32.9000  -15.1200
            19  C8x C    32.2000  -13.9300
            20  C8x C    30.8000  -13.9300
            21  C1a C    21.3500  -11.0600
            22  C1c C    20.8600  -12.8800
            23  C1a C    19.6700  -12.1100
            24  C1a C    20.8600  -14.2800
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14   14  15 1
            15    4   5 1
            16    7   8 1
            17   13  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   13  20 1
            23    5  21 1
            24    5  22 1
            25   22  23 1
            26   22  24 1
///
ENTRY       C07053                      Compound
NAME        Isoetharine
FORMULA     C13H21NO3
MASS        239.1521
REMARK      Same as: D04625
DBLINKS     CAS: 530-08-5
            PubChem: 9265
            NIKKAJI: J6.696F
ATOM        17
            1   C8y C    21.8898  -17.4201
            2   C1c C    23.1008  -18.1221
            3   C8x C    21.8898  -16.0220
            4   C8x C    20.6847  -18.1221
            5   C1c C    24.3177  -17.4201
            6   O1a O    23.1067  -19.5145
            7   C8y C    20.6847  -15.3199
            8   C8x C    19.4678  -17.4201
            9   N1b N    25.5287  -18.1164
            10  C1b C    24.3177  -16.0160
            11  C8y C    19.4678  -16.0220
            12  O1a O    20.6205  -13.9158
            13  C1c C    26.7455  -17.4143
            14  O1a O    18.2627  -15.3199
            15  C1a C    27.9565  -18.1164
            16  C1a C    26.7396  -16.0160
            17  C1a C    25.5033  -15.3315
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16    8  11 2
            17   10  17 1
///
ENTRY       C07054                      Compound
NAME        Isoniazid
FORMULA     C6H7N3O
MASS        137.0589
REMARK      Same as: D00346
REACTION    R08248 R08251 R08253 R08254
PATHWAY     ko00983  Drug metabolism - other enzymes
ENZYME      2.3.1.5
DBLINKS     CAS: 54-85-3
            PubChem: 9266
            ChEBI: 6030
            NIKKAJI: J1.371D
ATOM        10
            1   C8y C    22.4877  -16.7300
            2   C5a C    23.6995  -17.4291
            3   C8x C    21.2816  -17.4291
            4   C8x C    22.4877  -15.3316
            5   N1b N    24.9115  -16.7300
            6   O5a O    23.6995  -18.8275
            7   C8x C    20.0638  -16.7300
            8   C8x C    21.2816  -14.6266
            9   N1a N    26.1293  -17.4291
            10  N5x N    20.0638  -15.3316
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    8  10 1
///
ENTRY       C07055                      Compound
NAME        Isopropamide
FORMULA     C23H33N2O
MASS        353.2593
REMARK
DBLINKS     CAS: 7492-32-2
            PubChem: 9267
            NIKKAJI: J8.948F
ATOM        26
            1   C1a C    20.0649  -20.7200
            2   C1c C    21.2773  -20.0200
            3   N1d N    22.4897  -20.7200 #+
            4   C1b C    23.7022  -20.0200
            5   C1b C    24.9146  -20.7200
            6   C1d C    26.1270  -20.0200
            7   C8y C    27.3395  -20.7200
            8   C8x C    27.3395  -22.1197
            9   C8x C    28.5519  -22.8197
            10  C8x C    29.7644  -22.1197
            11  C8x C    29.7644  -20.7200
            12  C8x C    28.5519  -20.0200
            13  C8y C    26.1270  -18.6201
            14  C8x C    27.3267  -17.9274
            15  C8x C    27.3266  -16.5274
            16  C8x C    26.1141  -15.8275
            17  C8x C    24.9145  -16.5202
            18  C8x C    24.9146  -17.9202
            19  C1a C    21.2773  -18.6200
            20  C1c C    22.4897  -22.1200
            21  C1a C    21.2626  -22.8286
            22  C1a C    23.6873  -22.8115
            23  C1a C    22.4897  -19.3200
            24  C5a C    29.0895  -18.3400
            25  O5a O    30.3189  -19.0629
            26  N1a N    29.1004  -16.9401
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13    6  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20    2  19 1
            21    3  20 1
            22   20  21 1
            23   20  22 1
            24    3  23 1
            25    6  24 1
            26   24  25 2
            27   24  26 1
///
ENTRY       C07056                      Compound
NAME        Isoproterenol;
            Isoprenaline
FORMULA     C11H17NO3
MASS        211.1208
REMARK      Same as: D08090
DBLINKS     CAS: 7683-59-2
            PubChem: 9268
            ChEBI: 4495
            NIKKAJI: J28.477G
ATOM        15
            1   C8y C    24.4217  -15.8793
            2   C8x C    23.2279  -15.1453
            3   C8x C    24.4647  -17.2609
            4   C8y C    22.0072  -15.7930
            5   C8x C    23.1739  -17.9086
            6   C8y C    21.9802  -17.1747
            7   O1a O    20.8135  -15.0591
            8   O1a O    20.7596  -17.8224
            9   C1c C    25.6671  -15.2055
            10  C1b C    26.8807  -15.9061
            11  N1b N    28.0943  -15.2055
            12  C1c C    29.3078  -15.9061
            13  C1a C    30.5214  -15.2055
            14  O1a O    25.6865  -13.8048
            15  C1a C    29.3078  -17.3073
BOND        15
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     4   7 1
            7     6   8 1
            8     5   6 2
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  14 1
            15   12  15 1
///
ENTRY       C07057            Obsolete  Compound
NAME        Transferred to D00347
///
ENTRY       C07058            Obsolete  Compound
NAME        Transferred to D00348
///
ENTRY       C07059            Obsolete  Compound
NAME        Transferred to D00349
///
ENTRY       C07060            Obsolete  Compound
NAME        Transferred to D00350
///
ENTRY       C07061            Obsolete  Compound
NAME        Transferred to D00351
///
ENTRY       C07062                      Compound
NAME        Ketorolac
FORMULA     C15H13NO3
MASS        255.0895
REMARK      Same as: D08104
DBLINKS     CAS: 74103-06-3
            PubChem: 9274
            NIKKAJI: J276.267F
ATOM        19
            1   N4y N    22.8900  -20.7900
            2   C8y C    24.0100  -21.6300
            3   C8y C    21.7700  -21.7000
            4   C1x C    23.3100  -19.4600
            5   C1y C    25.1300  -20.7900
            6   C8x C    23.5900  -22.9600
            7   C5a C    20.5100  -20.9300
            8   C8x C    22.1900  -22.9600
            9   C1x C    24.6400  -19.4600
            10  C6a C    26.3200  -21.4900
            11  C8y C    19.3200  -21.7000
            12  O5a O    20.5100  -19.5300
            13  O6a O    27.5800  -20.7900
            14  O6a O    26.3200  -22.8900
            15  C8x C    19.3200  -23.1000
            16  C8x C    18.1300  -21.0000
            17  C8x C    18.1300  -23.8000
            18  C8x C    16.9400  -21.7000
            19  C8x C    16.9400  -23.1000
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19    5   9 1
            20    6   8 1
            21   18  19 1
///
ENTRY       C07063                      Compound
NAME        Labetalol
FORMULA     C19H24N2O3
MASS        328.1787
REMARK      Same as: D08106
DBLINKS     CAS: 36894-69-6
            PubChem: 9275
            ChEBI: 6343
            NIKKAJI: J19.703C
ATOM        24
            1   C8y C    24.6466  -15.7558
            2   C8y C    24.6466  -17.1568
            3   C8x C    25.8600  -17.8573
            4   C8x C    27.0733  -17.1568
            5   C8y C    27.0733  -15.7558
            6   C8x C    25.8600  -15.0552
            7   C1c C    28.3118  -15.0552
            8   C1b C    29.5252  -15.7558
            9   N1b N    30.7385  -15.0552
            10  C1c C    31.9518  -15.7558
            11  C1b C    33.1652  -15.0552
            12  C1b C    34.3785  -15.7558
            13  C8y C    35.5918  -15.0552
            14  C5a C    23.4333  -15.0552
            15  N1a N    22.2369  -15.7462
            16  O5a O    23.4332  -13.6544
            17  O1a O    23.4333  -17.8573
            18  O1a O    28.2480  -13.6545
            19  C1a C    31.9518  -17.1567
            20  C8x C    36.7923  -15.7485
            21  C8x C    38.0057  -15.0480
            22  C8x C    38.0058  -13.6470
            23  C8x C    36.8054  -12.9537
            24  C8x C    35.5919  -13.6542
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    1  14 1
            15   14  15 1
            16   14  16 2
            17    2  17 1
            18    7  18 1
            19   10  19 1
            20   13  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   13  24 1
///
ENTRY       C07064                      Compound
NAME        Lactulose
FORMULA     C12H22O11
MASS        342.1162
REMARK      Same as: D00352 G03573
DBLINKS     CAS: 4618-18-2
            PubChem: 9276
            ChEBI: 6359
            NIKKAJI: J86.091C
ATOM        23
            1   C1y C    23.1356  -15.2363
            2   C1y C    22.7097  -13.9231
            3   C1y C    24.5187  -15.2363
            4   O2a O    22.0969  -16.5027
            5   O2x O    23.8300  -13.1062
            6   C1b C    21.5775  -13.2228
            7   C1z C    24.9446  -13.9231
            8   O1a O    25.3298  -16.3568
            9   C1y C    20.8946  -17.1913
            10  O1a O    20.3869  -13.8473
            11  C1b C    26.1877  -13.2228
            12  O1a O    26.2637  -14.8160
            13  O2x O    19.7042  -16.5027
            14  C1y C    20.8946  -18.5743
            15  O1a O    27.3783  -13.9174
            16  C1y C    18.5019  -17.1913
            17  C1y C    19.7042  -19.2629
            18  O1a O    22.0969  -19.2629
            19  C1y C    18.5019  -18.5743
            20  C1b C    17.2998  -16.5027
            21  O1a O    19.7042  -20.6459
            22  O1a O    17.2998  -19.2629
            23  O1a O    16.1035  -17.1913
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Up
            9     6  10 1
            10    7  11 1 #Down
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1 #Down
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1
            23    5   7 1
            24   17  19 1
///
ENTRY       C07065                      Compound
NAME        Lamivudine;
            3TC;
            2',3'-Dideoxy-3'-thiacytidine
FORMULA     C8H11N3O3S
MASS        229.0521
REMARK      Same as: D00353
DBLINKS     CAS: 134678-17-4
            PubChem: 9277
            PDB-CCD: 3TC
            NIKKAJI: J457.051K
ATOM        15
            1   C1y C    43.8423  -23.2523
            2   N4y N    45.2275  -22.5597
            3   O2x O    42.7341  -22.4211
            4   C1x C    43.4267  -24.5682
            5   C8y C    46.4049  -21.8671
            6   C8x C    43.9808  -21.9363
            7   C1y C    41.6260  -23.2523
            8   S2x S    42.0415  -24.5682
            9   N5x N    46.4049  -20.4126
            10  O5x O    47.5823  -22.4904
            11  C8x C    43.9808  -20.5511
            12  C1b C    40.4486  -22.6289
            13  C8y C    45.1582  -19.8585
            14  O1a O    39.1326  -23.4600
            15  N1a N    45.1582  -18.4734
BOND        16
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Down
            12    9  13 2
            13   12  14 1
            14   13  15 1
            15    7   8 1
            16   11  13 1
///
ENTRY       C07066            Obsolete  Compound
NAME        Transferred to D00354
///
ENTRY       C07067            Obsolete  Compound
NAME        Transferred to D00355
///
ENTRY       C07068            Obsolete  Compound
NAME        Transferred to D00356
///
ENTRY       C07069                      Compound
NAME        Levallorphan
FORMULA     C19H25NO
MASS        283.1936
DBLINKS     CAS: 152-02-3
            PubChem: 9281
            NIKKAJI: J5.863G
ATOM        21
            1   C1z C    23.3138  -19.7076
            2   C1y C    24.4663  -20.3862
            3   C8y C    23.3138  -18.3796
            4   C1x C    24.4663  -18.8828
            5   C1x C    22.1615  -20.3687
            6   C1y C    25.6187  -19.7194
            7   C1x C    24.5246  -21.7199
            8   C8y C    24.4780  -17.7127
            9   C8x C    22.1555  -17.7127
            10  C1x C    26.7889  -18.8828
            11  C1x C    22.2198  -21.7025
            12  N1y N    26.7771  -20.3922
            13  C1x C    25.6247  -18.3855
            14  C1x C    23.3664  -22.3694
            15  C8x C    24.4780  -16.3789
            16  C8y C    22.1555  -16.3789
            17  C1b C    28.2629  -19.6256
            18  C8x C    23.3138  -15.7063
            19  O1a O    20.9973  -15.7063
            20  C2b C    29.3452  -20.2986
            21  C2a C    30.4217  -19.6959
BOND        24
            1     4  10 1
            2     5  11 1
            3     6  12 1 #Up
            4     6  13 1
            5     7  14 1
            6     8  15 1
            7     9  16 2
            8    12  17 1
            9    15  18 2
            10   16  19 1
            11   17  20 1
            12   20  21 2
            13    8  13 1
            14   10  12 1
            15   11  14 1
            16   16  18 1
            17    1   2 1
            18    1   3 1
            19    1   4 1 #Up
            20    1   5 1
            21    2   6 1
            22    2   7 1
            23    3   8 2
            24    3   9 1
///
ENTRY       C07070                      Compound
NAME        Levamisole
FORMULA     C11H12N2S
MASS        204.0721
REMARK      Same as: D08114
DBLINKS     CAS: 14769-73-4
            PubChem: 9282
            NIKKAJI: J8.518I
ATOM        14
            1   N1y N    33.0400  -17.8500
            2   C2y C    33.0400  -16.4500
            3   N2x N    31.7100  -16.0300
            4   C1y C    30.8700  -17.1500
            5   C1x C    31.7100  -18.2700
            6   C1x C    34.3700  -18.2700
            7   C1x C    35.1400  -17.1500
            8   S2x S    34.3700  -16.0300
            9   C8y C    29.4700  -17.1500
            10  C8x C    28.7700  -15.9600
            11  C8x C    27.3700  -15.9600
            12  C8x C    26.6700  -17.1500
            13  C8x C    27.3700  -18.3400
            14  C8x C    28.7700  -18.3400
BOND        16
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    4   9 1 #Down
            11    9  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
///
ENTRY       C07072                      Compound
NAME        Losartan
FORMULA     C22H23ClN6O
MASS        422.1622
REMARK      Same as: D08146
DBLINKS     CAS: 114798-26-4
            PubChem: 9283
            ChEBI: 6541
            NIKKAJI: J276.444J
ATOM        30
            1   N4y N    28.1559  -17.4542
            2   C8y C    28.5926  -18.7817
            3   C8y C    29.2912  -16.6217
            4   C1b C    26.9333  -16.7672
            5   N5x N    29.9898  -18.7817
            6   C1b C    27.7659  -19.9170
            7   C8y C    30.4265  -17.4542
            8   C1b C    29.2912  -15.2244
            9   C8y C    25.7339  -17.4892
            10  C1b C    28.3423  -21.1978
            11  X   Cl   31.7599  -17.0234
            12  O1a O    30.5023  -14.5256
            13  C8x C    25.7572  -18.8923
            14  C8x C    24.5054  -16.8079
            15  C1b C    27.5155  -22.3215
            16  C8x C    24.5520  -19.6085
            17  C8x C    23.2828  -17.5765
            18  C1a C    28.0919  -23.6024
            19  C8y C    23.3411  -18.9272
            20  C8y C    22.1358  -19.6433
            21  C8y C    20.9073  -18.9679
            22  C8x C    22.0892  -21.0406
            23  C8y C    20.9307  -17.5648
            24  C8x C    19.6439  -19.6841
            25  C8x C    20.9597  -21.7626
            26  N4x N    19.8012  -16.7613
            27  N5x N    22.0603  -16.7206
            28  C8x C    19.6963  -21.1339
            29  N5x N    20.2088  -15.4222
            30  N5x N    21.6061  -15.3989
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13    9  14 1
            14   10  15 1
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 1
            29   27  30 1
            30    5   7 1
            31   17  19 1
            32   25  28 2
            33   29  30 2
///
ENTRY       C07073                      Compound
NAME        Lidocaine
FORMULA     C14H22N2O
MASS        234.1732
REMARK      Same as: D00358
REACTION    R08293 R08294 R08300
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.14.14.1       3.1.1.1
DBLINKS     CAS: 137-58-6
            PubChem: 9284
            NIKKAJI: J5.631F
ATOM        17
            1   C8y C    23.2602  -19.0646
            2   N1b N    24.4935  -19.7778
            3   C8y C    22.0325  -19.7836
            4   C8y C    23.2602  -17.6441
            5   C5a C    25.7213  -19.0587
            6   C8x C    20.8049  -19.0646
            7   C1a C    22.0384  -21.1983
            8   C8x C    22.0325  -16.9367
            9   C1a C    24.4818  -16.9367
            10  C1b C    26.9488  -19.7778
            11  O5a O    25.7096  -17.6332
            12  C8x C    20.8049  -17.6441
            13  N1c N    28.1823  -19.0587
            14  C1b C    29.4158  -19.7778
            15  C1b C    28.1823  -17.6441
            16  C1a C    30.6317  -19.0587
            17  C1a C    29.4158  -16.9309
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  12 1
///
ENTRY       C07074            PK        Compound
NAME        Lovastatin
FORMULA     C24H36O5
MASS        404.2563
SEQUENCE
  GENE      lovB(LNKS) [UP:Q9Y8A5]; LovC(LNKS)
  ORGANISM  Aspergillus terreus
REMARK      Same as: D00359
COMMENT     Source: Monascus ruber [TAX:89489], Aspergillus terreus [TAX:33178]
DBLINKS     CAS: 75330-75-5
            PubChem: 9285
            ChEBI: 40303
            KNApSAcK: C00000547
            PDB-CCD: 803
            NIKKAJI: J22.276C
ATOM        29
            1   C1y C    26.2681  -21.4649
            2   C1y C    25.0617  -20.7655
            3   C2y C    26.2624  -22.8577
            4   C1y C    27.4746  -20.7713
            5   O7a O    25.0617  -19.3726
            6   C1x C    23.8497  -21.4649
            7   C2x C    27.4629  -23.5627
            8   C2x C    25.0617  -23.5570
            9   C1b C    27.4804  -19.3785
            10  C1y C    28.6809  -21.4766
            11  C7a C    23.8555  -18.6733
            12  C1y C    23.8497  -22.8577
            13  C2x C    28.6751  -22.8694
            14  C1c C    22.6491  -19.3726
            15  O6a O    23.8613  -17.2805
            16  C1a C    22.6433  -23.5570
            17  C1b C    21.4427  -18.6733
            18  C1a C    22.6491  -20.7655
            19  C1a C    20.2364  -19.3669
            20  C1a C    29.8735  -20.7959
            21  C1b C    28.7140  -18.6619
            22  C1y C    28.7174  -17.2654
            23  O7x O    29.9267  -16.5712
            24  C7x C    29.9301  -15.1747
            25  C1x C    28.7224  -14.4735
            26  C1y C    27.5133  -15.1677
            27  C1x C    27.5098  -16.5641
            28  O6a O    31.1393  -14.4805
            29  O1a O    26.2978  -14.4619
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1 #Down
            16   14  17 1
            17   14  18 1 #Up
            18   17  19 1
            19    8  12 1
            20   10  13 1
            21   10  20 1 #Up
            22    9  21 1
            23   22  21 1 #Down
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   24  28 2
            31   26  29 1 #Up
///
ENTRY       C07075                      Compound
NAME        Lindane;
            gamma-Hexachlorocyclohexane;
            1,2,3,4,5,6-Hexachlorocyclohexane;
            Benzene hexachloride;
            gamma-BHC
FORMULA     C6H6Cl6
MASS        287.8601
REMARK      Same as: D00360
COMMENT     Persistent organic pollutant (POPs)
            organochlorine pesticide
REACTION    R05386
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
            ko01100  Metabolic pathways
ENZYME      4.5.1.-
DBLINKS     CAS: 58-89-9
            PubChem: 9286
            ChEBI: 32888
            NIKKAJI: J5.144F
ATOM        12
            1   C1y C    24.4740  -19.7382
            2   C1y C    25.6900  -20.4421
            3   C1y C    24.4740  -18.3361
            4   X   Cl   23.2639  -20.4421
            5   C1y C    26.9001  -19.7382
            6   X   Cl   25.6957  -21.8385
            7   C1y C    25.6900  -17.6436
            8   X   Cl   23.2639  -17.6436
            9   C1y C    26.9001  -18.3361
            10  X   Cl   28.1161  -20.4421
            11  X   Cl   25.6957  -16.2415
            12  X   Cl   28.1161  -17.6436
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C07076            Obsolete  Compound
NAME        Transferred to D00361
///
ENTRY       C07077            Obsolete  Compound
NAME        Transferred to D00362
///
ENTRY       C07078                      Compound
NAME        Lomefloxacin
FORMULA     C17H19F2N3O3
MASS        351.1394
REMARK      Same as: D02318
DBLINKS     CAS: 98079-51-7
            PubChem: 9289
            NIKKAJI: J135.046C
ATOM        25
            1   C8y C    22.7299  -15.8147
            2   C8y C    22.7299  -14.4123
            3   N4y N    23.9921  -16.5159
            4   C8y C    21.4677  -16.5159
            5   C8y C    23.9921  -13.7111
            6   C8x C    21.4677  -13.7111
            7   C8x C    25.2076  -15.8147
            8   C1b C    23.9921  -17.8716
            9   C8y C    20.2991  -15.8614
            10  X   F    21.4677  -17.8716
            11  C8y C    25.2076  -14.4123
            12  O5x O    23.9921  -12.3087
            13  C8y C    20.2991  -14.4590
            14  N1y N    19.0836  -16.5626
            15  C6a C    26.4230  -13.7111
            16  X   F    19.0836  -13.8045
            17  C1x C    19.0836  -17.9183
            18  C1x C    17.8682  -15.9082
            19  O6a O    26.4230  -12.3087
            20  O6a O    27.6384  -14.4123
            21  C1y C    17.8682  -18.6662
            22  C1x C    16.6528  -16.6094
            23  N1x N    16.6528  -17.9650
            24  C1a C    17.8682  -20.1154
            25  C1a C    22.7767  -18.5728
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 1
            24    7  11 2
            25    9  13 1
            26   22  23 1
            27    8  25 1
///
ENTRY       C07079            Obsolete  Compound
NAME        Transferred to D00363
///
ENTRY       C07080                      Compound
NAME        Loperamide
FORMULA     C29H33ClN2O2
MASS        476.2231
REMARK      Same as: D08144
DBLINKS     CAS: 53179-11-6
            PubChem: 9291
            ChEBI: 6532
            NIKKAJI: J10.085D
ATOM        34
            1   C8x C    23.5200  -23.6600
            2   C8x C    23.5200  -24.9900
            3   C8x C    24.7100  -25.6900
            4   C8x C    25.9000  -24.9900
            5   C8y C    25.9000  -23.6600
            6   C8x C    24.7100  -23.0300
            7   C8x C    28.2100  -24.9900
            8   C8y C    28.2100  -23.6600
            9   C1d C    27.0200  -23.0300
            10  C8x C    29.4000  -25.6900
            11  C8x C    30.5200  -24.9900
            12  C8x C    30.5200  -23.6600
            13  C8x C    29.4000  -23.0300
            14  C5a C    23.8000  -21.3500
            15  N1c N    22.6800  -22.0500
            16  O5a O    23.8000  -20.0200
            17  C1b C    27.0200  -21.6300
            18  C1b C    28.2800  -20.9300
            19  N1y N    28.2800  -19.5300
            20  C1x C    29.4700  -18.8300
            21  C1x C    29.4700  -17.4300
            22  C1z C    28.2800  -16.7300
            23  C1x C    27.0200  -17.4300
            24  C1x C    27.0200  -18.8300
            25  C1a C    21.4200  -21.4200
            26  C1a C    22.6800  -23.4500
            27  C8y C    28.2800  -15.3300
            28  C8x C    29.5400  -14.6300
            29  C8x C    29.5400  -13.2300
            30  C8y C    28.3500  -12.5300
            31  C8x C    27.0900  -13.2300
            32  C8x C    27.0900  -14.6300
            33  O1a O    29.4700  -16.0300
            34  X   Cl   28.3500  -11.1300
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   14  16 2
            18    9  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   15  25 1
            28   15  26 1
            29   22  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   22  33 1
            37   30  34 1
///
ENTRY       C07081            Obsolete  Compound
NAME        Transferred to D00364
///
ENTRY       C07082            Obsolete  Compound
NAME        Transferred to D00365
///
ENTRY       C07083                      Compound
NAME        Styrene;
            Phenylethylene
FORMULA     C8H8
MASS        104.0626
REMARK
REACTION    R05417 R05424 R05488
PATHWAY     ko00642  Ethylbenzene degradation
            ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.12.12      1.14.12.-       1.14.13.-
DBLINKS     CAS: 100-42-5
            PubChem: 9294
            ChEBI: 27452
            NIKKAJI: J4.006A
ATOM        8
            1   C8y C    28.8986  -16.6090
            2   C8x C    27.6826  -17.3072
            3   C8x C    30.1091  -17.3072
            4   C2b C    28.8986  -15.2124
            5   C8x C    27.6826  -18.7038
            6   C8x C    30.1091  -18.7038
            7   C2a C    30.1148  -14.5084
            8   C8x C    28.8986  -19.4080
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     6   8 1
///
ENTRY       C07084                      Compound
NAME        Styrene cis-glycol
FORMULA     C8H10O2
MASS        138.0681
REACTION    R05354 R05417
PATHWAY     ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.19        1.14.12.-
DBLINKS     PubChem: 9295
            ChEBI: 28980
            NIKKAJI: J2.764.885A
ATOM        10
            1   C2y C    28.2392  -16.5904
            2   C1y C    29.4400  -17.2898
            3   C2x C    27.0211  -17.2898
            4   C2b C    28.2392  -15.1916
            5   C1y C    29.4400  -18.6886
            6   O1a O    30.6580  -16.5904
            7   C2x C    27.0211  -18.6886
            8   C2a C    29.4457  -14.4865
            9   C2x C    28.2392  -19.3937
            10  O1a O    30.6580  -19.3937
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7   9 2
///
ENTRY       C07085                      Compound
NAME        3-Vinylcatechol
FORMULA     C8H8O2
MASS        136.0524
REACTION    R05354 R05404
PATHWAY     ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.19        1.13.11.2
DBLINKS     PubChem: 9296
            3DMET: B01059
            NIKKAJI: J808.688E
ATOM        10
            1   C8y C    28.2396  -16.5906
            2   C8y C    29.4404  -17.2900
            3   C8x C    27.0215  -17.2900
            4   C2b C    28.2396  -15.1918
            5   C8y C    29.4404  -18.6888
            6   O1a O    30.6585  -16.5906
            7   C8x C    27.0215  -18.6888
            8   C2a C    29.4461  -14.4867
            9   C8x C    28.2396  -19.3940
            10  O1a O    30.6585  -19.3940
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7   9 2
///
ENTRY       C07086                      Compound
NAME        Phenylacetic acid;
            Benzylformic acid;
            Phenylacetate;
            Benzeneacetiic acid
FORMULA     C8H8O2
MASS        136.0524
REACTION    R02536 R02537 R02539 R02540 R04103 R05487 R06790 R06791
            R07855
PATHWAY     ko00360  Phenylalanine metabolism
            ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.5         1.2.1.39        1.14.13.-       3.5.1.4
            3.5.1.11        3.5.5.1         6.2.1.30
DBLINKS     CAS: 103-82-2
            PubChem: 9297
            ChEBI: 30745
            KNApSAcK: C00000750
            PDB-CCD: PAC
            3DMET: B02106
            NIKKAJI: J10.117F
ATOM        10
            1   C8y C    28.2165  -17.2900
            2   C8x C    26.9988  -17.9891
            3   C8x C    29.4282  -17.9891
            4   C1b C    28.2165  -15.8917
            5   C8x C    26.9988  -19.3874
            6   C8x C    29.4282  -19.3874
            7   C6a C    29.4341  -15.1869
            8   C8x C    28.2165  -20.0923
            9   O6a O    29.4341  -13.7944
            10  O6a O    30.6401  -15.8860
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     7  10 1
            10    6   8 1
///
ENTRY       C07087                      Compound
NAME        2-Hydroxy-6-oxoocta-2,4,7-trienoate
FORMULA     C8H8O4
MASS        168.0423
REACTION    R05362 R05404
PATHWAY     ko00643  Styrene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.2       3.7.1.9
DBLINKS     PubChem: 9298
            3DMET: B01060
            NIKKAJI: J2.367.873J
ATOM        12
            1   C2b C    27.6517  -16.5618
            2   C2c C    26.4405  -17.2722
            3   C2b C    28.8628  -17.2489
            4   C6a C    25.2236  -16.5851
            5   O1a O    26.4464  -18.6696
            6   C2b C    30.0681  -16.5444
            7   O6a O    24.0125  -17.2955
            8   O6a O    25.2119  -15.1819
            9   C5a C    31.2908  -17.2315
            10  C2b C    32.4961  -16.5211
            11  O5a O    31.2967  -18.6347
            12  C2a C    33.7130  -17.2139
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 2
///
ENTRY       C07088                      Compound
NAME        4-Chlorophenoxyacetate;
            4-CPA
FORMULA     C8H7ClO3
MASS        186.0084
REACTION    R05493 R05505
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
ENZYME      1.14.-.-        1.97.1.-
DBLINKS     CAS: 122-88-3
            PubChem: 9299
            ChEBI: 1808
            NIKKAJI: J2.495C
ATOM        12
            1   C8y C    28.2220  -16.9631
            2   C8x C    27.0156  -17.6624
            3   C8x C    29.4343  -17.6624
            4   O2a O    28.2279  -15.5643
            5   C8x C    27.0156  -19.0612
            6   C8x C    29.4343  -19.0612
            7   C1b C    29.4401  -14.8592
            8   C8y C    28.2220  -19.7665
            9   C6a C    29.4401  -13.4604
            10  X   Cl   28.2279  -21.1710
            11  O6a O    30.6582  -12.7611
            12  O6a O    28.2279  -12.7611
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12    6   8 2
///
ENTRY       C07089                      Compound
NAME        5-Chloro-2-hydroxymuconic semialdehyde
FORMULA     C6H5ClO4
MASS        175.9876
REACTION    R05406 R05504
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.2       1.97.1.-
DBLINKS     PubChem: 9300
            3DMET: B01061
            NIKKAJI: J892.026E
ATOM        11
            1   C2b C    28.8281  -16.2449
            2   C2b C    28.8281  -17.6408
            3   C2c C    30.0430  -15.5439
            4   C2c C    27.6131  -18.3418
            5   C6a C    31.2580  -16.2506
            6   O1a O    30.0430  -14.1478
            7   C4a C    26.3982  -17.6467
            8   X   Cl   27.5490  -19.7377
            9   O6a O    31.2580  -17.6467
            10  O6a O    32.4729  -15.5497
            11  O4a O    25.1831  -18.3477
BOND        10
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 2
///
ENTRY       C07090                      Compound
NAME        Protoanemonin;
            4-Methylenebut-2-en-4-olide;
            cis-4-Methylenebut-2-en-4-olide
FORMULA     C5H4O2
MASS        96.0211
REACTION    R05390 R05510
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
ENZYME      3.1.1.45        5.5.1.1
DBLINKS     CAS: 108-28-1
            PubChem: 9301
            ChEBI: 28906
            KNApSAcK: C00000301
            3DMET: B01062
            NIKKAJI: J10.112E
ATOM        7
            1   C2y C    27.7068  -16.7298
            2   O7x O    28.8400  -15.9062
            3   C2x C    28.1391  -18.0614
            4   C2a C    26.3752  -16.3034
            5   C7x C    29.9732  -16.7298
            6   C2x C    29.5409  -18.0614
            7   O6a O    31.3048  -16.3034
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     5   6 1
///
ENTRY       C07091                      Compound
NAME        cis-Acetylacrylate
FORMULA     C5H6O3
MASS        114.0317
REACTION    R05510
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
ENZYME      3.1.1.45
DBLINKS     PubChem: 9302
            3DMET: B01063
            NIKKAJI: J1.481.171K
ATOM        8
            1   C5a C     0.7172    0.4172
            2   C2b C     0.0000    0.8241
            3   C1a C     1.4345    0.8310
            4   O5a O     0.7207   -0.4103
            5   C2b C    -0.7172    0.4103
            6   C6a C    -0.7172   -0.4138
            7   O6a O     0.0000   -0.8310
            8   O6a O    -1.4345   -0.8310
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     5   6 1
            6     6   7 1
            7     6   8 2
///
ENTRY       C07092                      Compound
NAME        1,4-Dichlorobenzene;
            p-Dichlorobenzene
FORMULA     C6H4Cl2
MASS        145.969
REACTION    R05429 R06849 R06850
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
            ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.12.-
DBLINKS     CAS: 106-46-7
            PubChem: 9303
            ChEBI: 28618
            NIKKAJI: J4.033I
ATOM        8
            1   C8y C    28.8400  -18.3377
            2   C8x C    27.6294  -17.6418
            3   C8x C    30.0506  -17.6418
            4   X   Cl   28.8458  -19.7413
            5   C8x C    27.6294  -16.2382
            6   C8x C    30.0506  -16.2382
            7   C8y C    28.8400  -15.5423
            8   X   Cl   28.8458  -14.1387
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     7   8 1
            8     6   7 1
///
ENTRY       C07093                      Compound
NAME        3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene
FORMULA     C6H6Cl2O2
MASS        179.9745
REACTION    R05397 R05429
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.-         1.14.12.-
DBLINKS     PubChem: 9304
            ChEBI: 28957
            NIKKAJI: J619.696I
ATOM        10
            1   C1y C    29.4256  -16.2378
            2   C1y C    29.4256  -17.6422
            3   C2y C    28.2143  -15.5416
            4   O1a O    30.6368  -15.5416
            5   C2y C    28.2143  -18.3384
            6   O1a O    30.6368  -18.3384
            7   C2x C    27.0031  -16.2378
            8   X   Cl   28.2201  -14.1372
            9   C2x C    27.0031  -17.6422
            10  X   Cl   28.2201  -19.7428
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     5  10 1
            10    7   9 1
///
ENTRY       C07094                      Compound
NAME        3,6-Dichlorocatechol
FORMULA     C6H4Cl2O2
MASS        177.9588
REACTION    R05397 R05409
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.3.1.-         1.13.11.-
DBLINKS     CAS: 3938-16-7
            PubChem: 9305
            ChEBI: 28318
            NIKKAJI: J79.882G
ATOM        10
            1   C8y C    29.4256  -17.6422
            2   C8y C    29.4256  -16.2378
            3   C8y C    28.2143  -18.3384
            4   O1a O    30.6368  -18.3384
            5   C8y C    28.2143  -15.5416
            6   O1a O    30.6368  -15.5416
            7   C8x C    27.0031  -17.6422
            8   X   Cl   28.2201  -19.7428
            9   C8x C    27.0031  -16.2378
            10  X   Cl   28.2201  -14.1372
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     5  10 1
            10    7   9 1
///
ENTRY       C07095                      Compound
NAME        2,5-Dichloro-cis,cis-muconate
FORMULA     C6H4Cl2O4
MASS        209.9487
REACTION    R05392 R05409
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.-       5.5.1.7
DBLINKS     PubChem: 9306
            ChEBI: 28558
            3DMET: B01064
            NIKKAJI: J2.376.689B
ATOM        12
            1   C2c C    30.0536  -15.5389
            2   C6a C    31.2612  -16.2365
            3   C2b C    28.8400  -16.2424
            4   X   Cl   30.0476  -14.1377
            5   O6a O    31.2671  -17.6318
            6   O6a O    32.4747  -15.5272
            7   C2b C    28.8400  -17.6376
            8   C2c C    27.6264  -18.3411
            9   C6a C    26.4188  -17.6435
            10  X   Cl   27.6324  -19.7423
            11  O6a O    26.4129  -16.2424
            12  O6a O    25.2053  -18.3528
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 2
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
///
ENTRY       C07096                      Compound
NAME        2,6-Dichlorophenol
FORMULA     C6H4Cl2O
MASS        161.9639
REACTION    R05448
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
ENZYME      1.14.13.-
DBLINKS     CAS: 87-65-0
            PubChem: 9307
            ChEBI: 28457
            NIKKAJI: J3.540H
ATOM        9
            1   C8y C    28.8400  -16.2315
            2   C8y C    27.6283  -16.9340
            3   C8y C    30.0517  -16.9340
            4   O1a O    28.8458  -14.8325
            5   C8x C    27.6283  -18.3328
            6   X   Cl   26.4167  -16.2315
            7   C8x C    30.0517  -18.3328
            8   X   Cl   31.2633  -16.2315
            9   C8x C    28.8400  -19.0352
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     7   9 2
///
ENTRY       C07097                      Compound
NAME        2,6-Dichlorohydroquinone
FORMULA     C6H4Cl2O2
MASS        177.9588
REACTION    R05403 R05408 R05445 R05448 R05449
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.8.99.-        1.13.11.-       1.14.13.-
DBLINKS     CAS: 20103-10-0
            PubChem: 9308
            KNApSAcK: C00007487
            3DMET: B01065
            NIKKAJI: J82.929C
ATOM        10
            1   C8y C    28.8400  -15.5421
            2   C8y C    27.6284  -16.2386
            3   C8y C    30.0516  -16.2386
            4   O1a O    28.8458  -14.1374
            5   C8x C    27.6284  -17.6375
            6   X   Cl   26.4111  -15.5362
            7   C8x C    30.0516  -17.6375
            8   X   Cl   31.2631  -15.5421
            9   C8y C    28.8400  -18.3399
            10  O1a O    28.8458  -19.7386
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     9  10 1
            10    7   9 2
///
ENTRY       C07098                      Compound
NAME        2,4,6-Trichlorophenol
FORMULA     C6H3Cl3O
MASS        195.9249
REACTION    R05449 R05754
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
ENZYME      1.14.13.-       2.1.1.136
DBLINKS     CAS: 88-06-2
            PubChem: 9309
            ChEBI: 28755
            3DMET: B01066
            NIKKAJI: J3.543B
ATOM        10
            1   C8y C     0.0000    0.6586
            2   C8y C    -0.7138    0.2483
            3   C8y C     0.7138    0.2483
            4   O1a O     0.0034    1.4862
            5   C8x C    -0.7138   -0.5759
            6   X   Cl   -1.4310    0.6621
            7   C8x C     0.7138   -0.5759
            8   X   Cl    1.4276    0.6586
            9   C8y C     0.0000   -0.9897
            10  X   Cl    0.0034   -1.8138
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     9  10 1
            10    7   9 2
///
ENTRY       C07099                      Compound
NAME        2,3,6-Trichlorohydroquinone
FORMULA     C6H3Cl3O2
MASS        211.9199
REACTION    R05402 R05403
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.8.99.-
DBLINKS     CAS: 608-94-6
            PubChem: 9310
            KNApSAcK: C00007486
            NIKKAJI: J134.552D
ATOM        11
            1   C8y C    27.6350  -16.2265
            2   C8y C    28.8523  -15.5241
            3   C8y C    27.6350  -17.6252
            4   X   Cl   26.4235  -15.5241
            5   C8y C    30.0581  -16.2265
            6   O1a O    28.8523  -14.1252
            7   C8y C    28.8523  -18.3276
            8   X   Cl   26.4235  -18.3276
            9   C8x C    30.0581  -17.6252
            10  X   Cl   31.2754  -15.5299
            11  O1a O    28.8523  -19.7263
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    7   9 2
///
ENTRY       C07100                      Compound
NAME        2,4,5-Trichlorophenoxyacetic acid
FORMULA     C8H5Cl3O3
MASS        253.9304
REMARK
COMMENT     Herbicide
REACTION    R05418
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.13.-
DBLINKS     CAS: 93-76-5
            PubChem: 9311
            ChEBI: 27903
            3DMET: B01067
            NIKKAJI: J3.941A
ATOM        14
            1   C8y C    28.8407  -16.9400
            2   C8y C    30.0515  -17.6386
            3   C8x C    27.6299  -17.6386
            4   O2a O    28.8466  -15.5428
            5   C8x C    30.0515  -19.0358
            6   X   Cl   31.2683  -16.9400
            7   C8y C    27.6299  -19.0358
            8   C1b C    30.0574  -14.8384
            9   C8y C    28.8407  -19.7402
            10  X   Cl   26.4131  -19.7402
            11  C6a C    30.0632  -13.4412
            12  X   Cl   28.8466  -21.1433
            13  O6a O    31.2742  -12.7426
            14  O6a O    28.8466  -12.7426
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14    7   9 1
///
ENTRY       C07101                      Compound
NAME        2,4,5-Trichlorophenol
FORMULA     C6H3Cl3O
MASS        195.9249
REACTION    R05418 R05447
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.13.-
DBLINKS     CAS: 95-95-4
            PubChem: 9312
            ChEBI: 28520
            PDB-CCD: TC7
            3DMET: B01068
            NIKKAJI: J3.574B
ATOM        10
            1   C8y C    31.6400  -16.0332
            2   C8y C    32.8505  -16.7259
            3   C8x C    30.4236  -16.7259
            4   O1a O    31.6457  -14.6306
            5   C8x C    32.8505  -18.1284
            6   X   Cl   34.0611  -16.0332
            7   C8y C    30.4236  -18.1284
            8   C8y C    31.6400  -18.8326
            9   X   Cl   29.2131  -18.8326
            10  X   Cl   31.6457  -20.2294
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    7   8 1
///
ENTRY       C07102                      Compound
NAME        5-Chloro-1,2,4-trihydroxybenzene
FORMULA     C6H5ClO3
MASS        159.9927
REACTION    R05388 R05446
PATHWAY     ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.13.-       4.5.1.-
DBLINKS     CAS: 119290-91-4
            PubChem: 9313
            3DMET: B01069
            NIKKAJI: J725.522E
ATOM        10
            1   C8y C    30.0505  -16.2359
            2   C8y C    28.8400  -15.5432
            3   C8x C    30.0505  -17.6384
            4   O1a O    31.2611  -15.5432
            5   C8x C    27.6236  -16.2359
            6   O1a O    28.8457  -14.1406
            7   C8y C    28.8400  -18.3426
            8   C8y C    27.6236  -17.6384
            9   O1a O    28.8457  -19.7394
            10  X   Cl   26.4131  -18.3426
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    7   8 1
///
ENTRY       C07103                      Compound
NAME        2-Hydroxy-1,4-benzoquinone;
            Hydroxybenzoquinone
FORMULA     C6H4O3
MASS        124.016
REACTION    R05388 R05399 R06853 R06854
PATHWAY     ko00361  gamma-Hexachlorocyclohexane degradation
            ko00627  1,4-Dichlorobenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.1.-.-         1.6.5.7         4.5.1.-
DBLINKS     CAS: 2474-72-8
            PubChem: 9314
            ChEBI: 18400
            3DMET: B01070
            NIKKAJI: J546.100F
ATOM        9
            1   C2y C    29.4326  -16.2556
            2   C5x C    28.2207  -15.5530
            3   C2x C    29.4326  -17.6546
            4   O1a O    30.6444  -15.5530
            5   C2x C    27.0089  -16.2556
            6   O5x O    28.2265  -14.1540
            7   C5x C    28.2207  -18.3571
            8   C2x C    27.0089  -17.6546
            9   O5x O    28.2265  -19.7564
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     5   8 2
            8     7   9 2
            9     7   8 1
///
ENTRY       C07104                      Compound
NAME        Loxapine
FORMULA     C18H18ClN3O
MASS        327.1138
REMARK      Same as: D02340
DBLINKS     CAS: 1977-10-2
            PubChem: 9315
            ChEBI: 50841
            NIKKAJI: J22.645I
ATOM        23
            1   C2y C    31.9900  -16.4500
            2   C8y C    31.1500  -15.3300
            3   C8y C    31.5000  -14.0000
            4   O2x O    32.7600  -13.4400
            5   N2x N    33.3900  -16.4500
            6   C8y C    34.0200  -14.0700
            7   C8y C    34.3000  -15.4000
            8   C8x C    30.4500  -13.0200
            9   C8x C    29.1200  -13.4400
            10  C8y C    28.7700  -14.7700
            11  C8x C    29.8200  -15.7500
            12  C8x C    35.6300  -15.8200
            13  C8x C    36.6800  -14.9100
            14  C8x C    36.4000  -13.5100
            15  C8x C    35.0700  -13.0900
            16  X   Cl   27.4400  -15.1900
            17  N1y N    31.3600  -17.7100
            18  C1x C    29.9600  -17.7100
            19  C1x C    29.2600  -18.9000
            20  N1y N    29.9600  -20.1600
            21  C1x C    31.3600  -20.1600
            22  C1x C    32.0600  -18.9000
            23  C1a C    29.2600  -21.3500
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18   10  16 1
            19    1  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   17  22 1
            26   20  23 1
///
ENTRY       C07105            Peptide   Compound
NAME        Lys-vasopressin;
            Lypressin;
            8-L-Lysine vasopressin;
            LVP
FORMULA     C46H65N13O12S2
MASS        1055.4317
SEQUENCE    Cys Tyr Phe Gln Asn Cys Pro Arg Gly-NH2 (Disulfide bridge: 1-6)
REMARK      Same as: D00366
COMMENT     Antidiuretic hormone
DBLINKS     CAS: 50-57-7
            PubChem: 9316
            NIKKAJI: J1.024C
ATOM        73
            1   N1y N    18.5426  -21.6684
            2   C1y C    18.9689  -22.9182
            3   C5a C    18.5426  -20.3485
            4   C1x C    17.2110  -21.6917
            5   C5a C    20.1137  -23.5782
            6   C1x C    17.9060  -23.7183
            7   C1y C    19.6874  -19.6827
            8   O5a O    17.3979  -19.6827
            9   C1x C    16.8256  -22.9592
            10  N1b N    21.2583  -22.9182
            11  O5a O    20.1137  -24.9098
            12  N1x N    19.6874  -18.3568
            13  C1x C    20.8263  -20.3485
            14  C1c C    22.4090  -23.5782
            15  C5x C    20.8380  -17.6970
            16  S3x S    21.9768  -19.6827
            17  C5a C    22.4090  -24.9098
            18  C1b C    23.5537  -22.9182
            19  C1y C    20.8380  -16.3711
            20  O5x O    21.9768  -18.3568
            21  S3x S    23.1214  -20.3485
            22  N1b N    23.5537  -25.5697
            23  O5a O    21.2583  -25.5697
            24  C1b C    24.6984  -23.5782
            25  N1x N    19.6874  -15.7111
            26  C1b C    21.9768  -15.7111
            27  C1x C    24.2662  -19.6827
            28  C1b C    24.6984  -24.9098
            29  C1b C    25.8490  -22.9182
            30  C5x C    19.6874  -14.3912
            31  C5a C    23.1214  -16.3711
            32  C1y C    25.4167  -20.3485
            33  C5a C    25.8490  -25.5697
            34  C1b C    26.9938  -23.5782
            35  C1y C    21.7082  -13.6612
            36  O5x O    18.5426  -13.7254
            37  N1a N    24.2662  -15.7111
            38  O5a O    23.1214  -17.6970
            39  C5x C    26.5615  -19.6827
            40  N1a N    25.4167  -21.6684
            41  N1a N    26.9938  -24.9098
            42  O5a O    25.8490  -26.8896
            43  N1a N    28.1384  -22.9182
            44  N1x N    23.5770  -14.3971
            45  C1b C    21.7256  -11.9324
            46  N1x N    27.7061  -20.3485
            47  O5x O    26.5615  -18.3568
            48  C5x C    25.4577  -13.6612
            49  C1b C    20.5925  -11.2492
            50  C1y C    28.8568  -19.6827
            51  C1y C    27.7295  -14.3971
            52  O5x O    25.4694  -12.3413
            53  C5a C    19.4362  -11.8973
            54  C1b C    30.0014  -20.3485
            55  C5x C    28.8568  -18.3568
            56  C1b C    29.0086  -13.7313
            57  N1x N    27.7061  -17.4170
            58  N1a N    18.2974  -11.2199
            59  O5a O    19.4886  -13.2232
            60  C8y C    31.1462  -19.6827
            61  O5x O    30.0014  -17.6970
            62  C8y C    30.2118  -14.3270
            63  C8x C    32.2851  -20.3425
            64  C8x C    31.1403  -18.3511
            65  C8x C    30.2118  -15.6528
            66  C8x C    31.3623  -13.6669
            67  C8x C    33.4356  -19.6827
            68  C8x C    32.2851  -17.6970
            69  C8x C    31.3623  -16.3127
            70  C8x C    32.5012  -14.3270
            71  C8y C    33.4356  -18.3511
            72  C8x C    32.5012  -15.6528
            73  O1a O    34.5804  -17.6970
BOND        76
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   19  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 2
            36   31  37 1
            37   31  38 2
            38   32  39 1
            39   32  40 1
            40   33  41 1
            41   33  42 2
            42   34  43 1
            43   35  44 1
            44   35  45 1
            45   39  46 1
            46   39  47 2
            47   44  48 1
            48   45  49 1
            49   46  50 1
            50   48  51 1
            51   48  52 2
            52   49  53 1
            53   50  54 1
            54   50  55 1
            55   51  56 1
            56   51  57 1
            57   53  58 1
            58   53  59 2
            59   54  60 1
            60   55  61 2
            61   56  62 1
            62   60  63 2
            63   60  64 1
            64   62  65 2
            65   62  66 1
            66   63  67 1
            67   64  68 2
            68   65  69 1
            69   66  70 2
            70   67  71 2
            71   69  72 2
            72   71  73 1
            73    6   9 1
            74   55  57 1
            75   68  71 1
            76   70  72 1
///
ENTRY       C07106                      Compound
NAME        Mafenide
FORMULA     C7H10N2O2S
MASS        186.0463
REMARK      Same as: D02351
DBLINKS     CAS: 138-39-6
            PubChem: 9317
            NIKKAJI: J812E
ATOM        12
            1   C8y C    24.5916  -19.0452
            2   C8x C    25.7433  -18.3610
            3   C8x C    24.5976  -20.3956
            4   S4a S    23.4165  -18.3727
            5   C8x C    26.9067  -19.0392
            6   C8x C    25.7550  -21.0620
            7   N1a N    24.1766  -17.1041
            8   O3c O    22.0953  -17.6303
            9   O3c O    22.5631  -19.8461
            10  C8y C    26.9067  -20.3839
            11  C1b C    28.0818  -21.0563
            12  N1a N    29.2395  -20.3781
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 2
            10   10  11 1
            11   11  12 1
            12    6  10 1
///
ENTRY       C07107                      Compound
NAME        Maprotiline
FORMULA     C20H23N
MASS        277.1831
REMARK      Same as: D02566
DBLINKS     CAS: 10262-69-8
            PubChem: 9318
            NIKKAJI: J9.818C
ATOM        21
            1   C1x C    21.9800  -16.7300
            2   C1x C    21.9800  -17.8500
            3   C1z C    21.4900  -15.8200
            4   C8y C    20.2300  -16.5200
            5   C8y C    22.7500  -16.5200
            6   C1b C    21.4900  -14.3500
            7   C8y C    20.2300  -17.9200
            8   C8x C    18.9700  -15.7500
            9   C8y C    22.7500  -17.9900
            10  C8x C    24.0100  -15.8200
            11  C1b C    22.7500  -13.6500
            12  C1y C    21.4900  -18.6900
            13  C8x C    18.9000  -18.6200
            14  C8x C    17.7100  -16.4500
            15  C8x C    23.9400  -18.6900
            16  C8x C    25.2700  -16.5900
            17  C1b C    23.9400  -14.4200
            18  C8x C    17.7100  -17.9200
            19  C8x C    25.2700  -17.9900
            20  N1b N    25.2700  -13.7200
            21  C1a C    26.5300  -14.4200
BOND        24
            1     1   2 1
            2     3   4 1
            3     3   5 1
            4     3   6 1
            5     4   7 1
            6     4   8 2
            7     5   9 2
            8     5  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 2
            12    8  14 1
            13    9  15 1
            14   10  16 2
            15   11  17 1
            16   13  18 1
            17   15  19 2
            18   17  20 1
            19   20  21 1
            20    9  12 1
            21   14  18 2
            22   16  19 1
            23    2  12 1
            24    1   3 1
///
ENTRY       C07108                      Compound
NAME        Tamoxifen
FORMULA     C26H29NO
MASS        371.2249
REMARK      Same as: D08559
REACTION    R08266 R08267 R08268 R08271
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.14.13.8       1.14.14.1
DBLINKS     CAS: 10540-29-1
            PubChem: 9319
            ChEBI: 41774
            PDB-CCD: CTX
            NIKKAJI: J10.452C
ATOM        28
            1   C8x C    36.8900  -21.0700
            2   C8y C    36.8900  -22.4700
            3   C8x C    35.7000  -23.1700
            4   C8x C    34.4400  -22.4700
            5   C8y C    34.4400  -21.0700
            6   C8x C    35.7000  -20.3700
            7   C8x C    31.9900  -22.4700
            8   C8y C    31.9900  -21.0700
            9   C2c C    33.2500  -20.3700
            10  C8x C    30.8000  -23.1700
            11  C8x C    29.6100  -22.4700
            12  C8x C    29.6100  -21.0700
            13  C8x C    30.8000  -20.3700
            14  C2c C    33.2500  -18.9700
            15  C1b C    31.9900  -18.2700
            16  C8y C    34.4400  -18.2700
            17  O2a O    38.0800  -23.1700
            18  C1b C    39.2700  -22.4700
            19  C1b C    40.5300  -23.1700
            20  C8x C    34.4400  -16.8700
            21  C8x C    35.6300  -16.1700
            22  C8x C    36.8900  -16.8700
            23  C8x C    36.8900  -18.2700
            24  C8x C    35.6300  -18.9700
            25  N1c N    41.7200  -22.4700
            26  C1a C    42.9100  -23.1700
            27  C1a C    41.7200  -21.0700
            28  C1a C    30.8000  -18.9700
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   14  15 1
            17   14  16 1
            18    2  17 1
            19   17  18 1
            20   18  19 1
            21   16  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   16  24 1
            27   19  25 1
            28   25  26 1
            29   25  27 1
            30   15  28 1
///
ENTRY       C07109            Obsolete  Compound
NAME        Transferred to D00367
///
ENTRY       C07110            Obsolete  Compound
NAME        Transferred to D00368
///
ENTRY       C07111                      Compound
NAME        Ethylbenzene;
            Phenylethane;
            Ethylbenzol;
            Ethylenzene
FORMULA     C8H10
MASS        106.0783
REACTION    R05424 R05425 R05440 R05495 R05745
PATHWAY     ko00642  Ethylbenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.12.12      1.14.12.-       1.17.99.2       1.17.-.-
DBLINKS     CAS: 100-41-4
            PubChem: 9322
            ChEBI: 16101
            PDB-CCD: PYL
            3DMET: B01071
            NIKKAJI: J3.589K
ATOM        8
            1   C8y C    28.8986  -16.6090
            2   C8x C    27.6826  -17.3072
            3   C8x C    30.1091  -17.3072
            4   C1b C    28.8986  -15.2124
            5   C8x C    27.6826  -18.7038
            6   C8x C    30.1091  -18.7038
            7   C1a C    30.1148  -14.5084
            8   C8x C    28.8986  -19.4080
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   8 2
///
ENTRY       C07112                      Compound
NAME        1-Phenylethanol;
            Methylphenyl carbinol;
            alpha-Methylbenzyl alcohol
FORMULA     C8H10O
MASS        122.0732
REACTION    R05495
ENZYME      1.17.-.-
DBLINKS     CAS: 98-85-1
            PubChem: 9323
            ChEBI: 669
            NIKKAJI: J3.224G
ATOM        9
            1   C8y C     0.0000    0.1828
            2   C8x C    -0.7207   -0.2310
            3   C8x C     0.7172   -0.2310
            4   C1c C     0.0000    1.0138
            5   C8x C    -0.7207   -1.0586
            6   C8x C     0.7172   -1.0586
            7   C1a C     0.7207    1.4276
            8   O1a O    -0.7172    1.4310
            9   C8x C     0.0000   -1.4759
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     6   9 2
///
ENTRY       C07113                      Compound
NAME        Acetophenone;
            1-Phenylethanone;
            Phenyl methyl ketone;
            Acetylbenzene;
            Methyl phenyl ketone
FORMULA     C8H8O
MASS        120.0575
REACTION    R05352 R05426 R05427 R05453
PATHWAY     ko00642  Ethylbenzene degradation
ENZYME      1.1.-.-         1.14.12.12      6.4.1.-
DBLINKS     CAS: 98-86-2
            PubChem: 9324
            ChEBI: 27632
            KNApSAcK: C00002685
            3DMET: B01072
            NIKKAJI: J3.225E
ATOM        9
            1   C8y C    28.8400  -16.5616
            2   C8x C    27.6241  -17.2597
            3   C8x C    30.0500  -17.2597
            4   C5a C    28.8400  -15.1597
            5   C8x C    27.6241  -18.6559
            6   C8x C    30.0500  -18.6559
            7   C1a C    30.0559  -14.4615
            8   O5a O    27.6300  -14.4558
            9   C8x C    28.8400  -19.3599
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6   9 2
///
ENTRY       C07114                      Compound
NAME        Benzoyl acetate
FORMULA     C9H8O3
MASS        164.0473
REACTION    R05452 R05453
PATHWAY     ko00642  Ethylbenzene degradation
ENZYME      6.2.1.-         6.4.1.-
DBLINKS     CAS: 29285-17-4
            PubChem: 9325
            ChEBI: 28759
            3DMET: B01073
            NIKKAJI: J2.764.895I
ATOM        12
            1   C8y C    -0.1897   -0.4414
            2   C5a C    -0.1690    0.3793
            3   C8x C     0.5172   -0.8724
            4   C8x C    -0.9172   -0.8345
            5   C1b C     0.5552    0.7793
            6   O5a O    -0.8759    0.8138
            7   C8x C     0.4966   -1.6965
            8   C8x C    -0.9345   -1.6655
            9   C6a C     0.5759    1.6035
            10  C8x C    -0.2310   -2.1000
            11  O6a O     1.3035    1.9966
            12  O6a O    -0.1276    2.0345
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    9  12 2
            12    8  10 2
///
ENTRY       C07115                      Compound
NAME        Mechlorethamine;
            Chlormethine
FORMULA     C5H11Cl2N
MASS        155.0269
REMARK      Same as: D07671
DBLINKS     CAS: 51-75-2
            PubChem: 9326
            ChEBI: 28925
            NIKKAJI: J2.305A
ATOM        8
            1   N1c N    25.6900  -18.6546
            2   C1b C    24.4792  -17.9562
            3   C1b C    26.9008  -17.9562
            4   C1a C    25.6900  -20.0576
            5   C1b C    23.2626  -18.6546
            6   C1b C    28.1174  -18.6546
            7   X   Cl   22.0517  -17.9562
            8   X   Cl   29.3283  -17.9562
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
///
ENTRY       C07116                      Compound
NAME        Meclizine;
            Meclozine
FORMULA     C25H27ClN2
MASS        390.1863
REMARK      Same as: D08163
DBLINKS     CAS: 569-65-3
            PubChem: 9327
            NIKKAJI: J6.532C
ATOM        28
            1   C8x C    26.6700  -20.6500
            2   C8y C    26.6700  -22.0500
            3   C8x C    27.8600  -22.7500
            4   C8x C    29.1200  -22.0500
            5   C8y C    29.1200  -20.6500
            6   C8x C    27.8600  -19.9500
            7   C8x C    31.5000  -22.0500
            8   C8y C    31.5000  -20.6500
            9   C1c C    30.3100  -19.9500
            10  C8x C    32.7600  -22.7500
            11  C8x C    33.9500  -22.0500
            12  C8x C    33.9500  -20.6500
            13  C8x C    32.7600  -19.9500
            14  N1y N    30.3100  -18.5500
            15  C1x C    31.5000  -17.8500
            16  C1x C    31.5000  -16.4500
            17  N1y N    30.3100  -15.7500
            18  C1x C    29.1200  -16.4500
            19  C1x C    29.1200  -17.8500
            20  C1b C    30.3100  -14.3500
            21  C8y C    31.5000  -13.6500
            22  C8x C    32.6900  -14.3500
            23  C8y C    33.9500  -13.6500
            24  C8x C    33.9500  -12.2500
            25  C8x C    32.7600  -11.5500
            26  C8x C    31.5000  -12.2500
            27  C1a C    35.1400  -14.3500
            28  X   Cl   25.4800  -22.7500
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   23  27 1
            31    2  28 1
///
ENTRY       C07117                      Compound
NAME        Meclofenamate;
            Meclofenamic acid
FORMULA     C14H11Cl2NO2
MASS        295.0167
REMARK      Same as: D02341
DBLINKS     CAS: 644-62-2
            PubChem: 9328
            NIKKAJI: J7.065C
ATOM        19
            1   C8y C    22.8900  -21.9800
            2   N1b N    21.7000  -21.3500
            3   C8y C    24.1500  -21.3500
            4   C8y C    22.8900  -23.4500
            5   C8y C    20.5100  -21.9800
            6   C8y C    25.3400  -21.9800
            7   X   Cl   24.1500  -19.9500
            8   C8x C    24.1500  -24.1500
            9   X   Cl   21.7000  -24.1500
            10  C8y C    19.2500  -21.3500
            11  C8x C    20.5100  -23.3800
            12  C8x C    25.3400  -23.4500
            13  C1a C    26.5300  -21.3500
            14  C8x C    18.0600  -21.9800
            15  C6a C    19.2500  -19.9500
            16  C8x C    19.2500  -24.1500
            17  C8x C    18.0600  -23.3800
            18  O6a O    18.0600  -19.1800
            19  O6a O    20.5100  -19.1800
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 2
            16   14  17 2
            17   15  18 1
            18   15  19 2
            19    8  12 2
            20   16  17 1
///
ENTRY       C07118                      Compound
NAME        Benzoyl acetyl-CoA;
            Benzoyl acetyl coenzyme A
FORMULA     C30H42N7O18P3S
MASS        913.152
REACTION    R05452 R05506
PATHWAY     ko00642  Ethylbenzene degradation
ENZYME      2.3.1.16        2.3.1.-         6.2.1.-
DBLINKS     PubChem: 9329
            ChEBI: 27388
            NIKKAJI: J2.764.903C
ATOM        59
            1   N4y N    -0.3207    1.8000
            2   C1y C    -0.9724    1.5897
            3   C8y C     0.8621    1.8000
            4   C8x C    -0.3207    2.4897
            5   O2x O    -1.5276    1.9966
            6   C1y C    -1.1897    0.9448
            7   C8y C     0.8655    2.4897
            8   N5x N     1.4552    1.4586
            9   N5x N     0.2724    2.8310
            10  C1y C    -2.0828    1.5897
            11  C1y C    -1.8724    0.9448
            12  O1a O    -0.7828    0.3897
            13  C8y C     1.4552    2.8276
            14  C8x C     2.0448    1.7966
            15  C1b C    -2.7345    1.8035
            16  O2b O    -2.2241    0.4207
            17  N5x N     2.0483    2.4862
            18  N1a N     1.4586    3.5103
            19  O2b O    -3.7207    1.2931
            20  P1b P    -3.1276    0.4207
            21  P1b P    -4.4069    1.2931
            22  O1c O    -3.8448    0.4207
            23  O1c O    -3.1276    1.2207
            24  O1c O    -3.1276   -0.2655
            25  O2c O    -4.3931   -0.0828
            26  O1c O    -4.4103    1.9793
            27  O1c O    -5.0897    1.3000
            28  P1b P    -4.4103   -1.3207
            29  O2b O    -3.7241   -1.3207
            30  O1c O    -4.4138   -2.0035
            31  O1c O    -5.1000   -1.3207
            32  C1b C    -3.1345   -0.9759
            33  C1d C    -2.5414   -1.3207
            34  C1c C    -1.9552   -0.9759
            35  C1a C    -2.5414   -2.0035
            36  C1a C    -2.5448   -0.6379
            37  C5a C    -1.3586   -1.3207
            38  O1a O    -1.9552   -0.2931
            39  N1b N    -0.7690   -0.9759
            40  O5a O    -1.3586   -2.0035
            41  C1b C    -0.1793   -1.3207
            42  C1b C     0.4103   -0.9759
            43  C5a C     1.0035   -1.3207
            44  N1b N     1.5931   -0.9759
            45  O5a O     1.0035   -2.0035
            46  C1b C     2.1828   -1.3207
            47  C1b C     2.7759   -0.9759
            48  S2a S     3.3586   -1.3138
            49  C5a C     4.0103   -0.9586
            50  C1b C     4.6414   -1.3345
            51  O5a O     4.0172   -0.2276
            52  C5a C     5.2793   -0.9724
            53  C8y C     5.9103   -1.3483
            54  O5a O     5.2897   -0.2414
            55  C8x C     5.9000   -2.0793
            56  C8x C     6.5448   -0.9862
            57  C8x C     6.5310   -2.4552
            58  C8x C     7.1759   -1.3621
            59  C8x C     7.1690   -2.0931
BOND        62
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 2
            54   53  55 2
            55   53  56 1
            56   55  57 1
            57   56  58 2
            58   57  59 2
            59    7   9 1
            60   10  11 1
            61   14  17 1
            62   58  59 1
///
ENTRY       C07119                      Compound
NAME        Medroxyprogesterone
FORMULA     C22H32O3
MASS        344.2351
REMARK      Same as: D08166
DBLINKS     CAS: 520-85-4
            PubChem: 9330
            ChEBI: 6715
            LipidBank: SST0256
            NIKKAJI: J6.606K
ATOM        25
            1   C1z C    18.4849  -13.3141
            2   C1z C    17.2984  -13.9830
            3   C1x C    19.6600  -14.0006
            4   O1a O    19.6600  -12.6162
            5   C5a C    18.5433  -11.9414
            6   C1y C    17.2924  -15.3500
            7   C1x C    16.1292  -13.2966
            8   C1a C    17.3509  -12.6162
            9   C1x C    19.6543  -15.3617
            10  C1a C    17.2751  -11.2491
            11  O5a O    19.7242  -11.2433
            12  C1y C    16.1059  -16.0305
            13  C1x C    14.9367  -13.9656
            14  C1y C    14.9251  -15.3324
            15  C1x C    16.1059  -17.3975
            16  C1z C    13.7384  -16.0189
            17  C1y C    14.9135  -18.0840
            18  C2y C    13.7327  -17.3859
            19  C1x C    12.5578  -15.3267
            20  C1a C    13.7269  -14.6461
            21  C1a C    14.9717  -19.4451
            22  C2x C    12.5578  -18.0780
            23  C1x C    11.3653  -16.0189
            24  C5x C    11.3653  -17.3859
            25  O5x O    10.1786  -18.0664
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   17  21 1 #Down
            21   18  22 2
            22   19  23 1
            23   22  24 1
            24   24  25 2
            25    6   9 1
            26   13  14 1
            27   17  18 1
            28   23  24 1
///
ENTRY       C07120                      Compound
NAME        Megestrol
FORMULA     C22H30O3
MASS        342.2195
REMARK      Same as: D08167
DBLINKS     CAS: 3562-63-8
            PubChem: 9331
            ChEBI: 6722
            NIKKAJI: J14.548C
ATOM        25
            1   C1y C    25.6848  -24.0058
            2   C1y C    26.8828  -23.3279
            3   C1y C    24.5045  -23.3103
            4   C2x C    25.6848  -25.3789
            5   C1z C    26.8945  -21.9605
            6   C1x C    29.2553  -23.2871
            7   C1z C    23.3124  -23.9941
            8   C1x C    24.5162  -21.9371
            9   C2y C    24.4928  -26.0685
            10  C1z C    28.0867  -21.2827
            11  C1x C    25.7082  -21.2593
            12  C1a C    26.7838  -20.7275
            13  C1x C    29.2670  -21.9897
            14  C2y C    23.3066  -25.3673
            15  C1x C    22.1203  -23.3045
            16  C1a C    23.3651  -22.7436
            17  C1a C    24.4869  -27.4418
            18  C5a C    28.1041  -19.9093
            19  O1a O    29.2963  -20.4528
            20  C2x C    22.1203  -26.0627
            21  C1x C    20.9282  -23.9941
            22  C1a C    26.9238  -19.2081
            23  O5a O    29.2202  -18.9920
            24  C5x C    20.9282  -25.3673
            25  O5x O    19.7302  -26.0627
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    9  17 1
            17   10  18 1 #Up
            18   10  19 1 #Down
            19   14  20 2
            20   15  21 1
            21   18  22 1
            22   18  23 2
            23   20  24 1
            24   24  25 2
            25    8  11 1
            26    9  14 1
            27   10  13 1
            28   21  24 1
///
ENTRY       C07122            Obsolete  Compound
NAME        Transferred to D00369
///
ENTRY       C07123                      Compound
NAME        2-Hydroxy-6-oxo-octa-2,4-dienoate
FORMULA     C8H10O4
MASS        170.0579
REACTION    R05366 R05416
PATHWAY     ko00642  Ethylbenzene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.-       3.7.1.-
DBLINKS     PubChem: 9333
            3DMET: B01074
            NIKKAJI: J960.409J
ATOM        12
            1   C2b C    -0.3483   -1.2276
            2   C2c C     0.3621   -0.8103
            3   C2b C    -1.0690   -0.8103
            4   C6a C     0.3621    0.0172
            5   O1a O     1.0828   -1.2276
            6   C2b C    -1.0690    0.0172
            7   O6a O     1.0759   -0.4000
            8   O6a O     1.0793    0.4310
            9   C5a C    -0.3517    0.4276
            10  C1b C    -0.3483    1.2586
            11  O5a O    -1.1483    0.6483
            12  C1a C     0.3690    1.6759
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
///
ENTRY       C07124                      Compound
NAME        Tamsulosin
FORMULA     C20H28N2O5S
MASS        408.1719
REMARK      Same as: D08560
DBLINKS     CAS: 106133-20-4
            PubChem: 9334
            ChEBI: 9398
            NIKKAJI: J340.699G
ATOM        28
            1   C8y C    27.5500  -18.1798
            2   C1b C    28.7608  -18.8788
            3   C1c C    29.9717  -18.1798
            4   N1b N    31.1825  -18.8788
            5   C1b C    32.3933  -18.1798
            6   C1b C    33.6042  -18.8788
            7   O2a O    34.8149  -18.1798
            8   C8y C    36.0257  -18.8788
            9   C8x C    37.2366  -18.1798
            10  C8x C    27.5500  -16.7816
            11  C8y C    26.3393  -16.0826
            12  C8y C    25.1284  -16.7816
            13  C8x C    25.1284  -18.1798
            14  C8x C    26.3393  -18.8788
            15  C1a C    29.9717  -16.7818
            16  C8y C    36.0257  -20.2770
            17  C8x C    37.2366  -20.9761
            18  C8x C    38.4474  -20.2770
            19  C8x C    38.4474  -18.8788
            20  O2a O    34.8022  -20.9835
            21  O2a O    23.8989  -16.0716
            22  C1a C    22.6953  -16.7664
            23  S4a S    26.3393  -14.6847
            24  O3c O    24.9412  -14.6847
            25  N1a N    26.3393  -13.2857
            26  O3c O    27.7383  -14.6847
            27  C1b C    33.5844  -20.2385
            28  C1a C    32.3603  -20.9044
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     1  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    1  14 1
            15    3  15 1 #Up
            16    8  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19   9 2
            21   16  20 1
            22   12  21 1
            23   21  22 1
            24   11  23 1
            25   23  24 2
            26   23  25 1
            27   23  26 2
            28   20  27 1
            29   27  28 1
///
ENTRY       C07125            Obsolete  Compound
NAME        Transferred to D00370
///
ENTRY       C07126                      Compound
NAME        Menadiol
FORMULA     C11H10O2
MASS        174.0681
REMARK      Same as: D08175
DBLINKS     CAS: 481-85-6
            PubChem: 9336
            ChEBI: 6746
            NIKKAJI: J30.357G
ATOM        13
            1   C8y C    25.0839  -18.2999
            2   C8y C    25.0839  -19.7041
            3   C8y C    26.2958  -17.6066
            4   C8x C    23.8778  -17.6066
            5   C8y C    26.2899  -20.4089
            6   C8x C    23.8778  -20.4089
            7   C8y C    27.5075  -18.3115
            8   O1a O    26.3015  -16.2084
            9   C8x C    22.6603  -18.2999
            10  C8x C    27.5018  -19.7098
            11  O1a O    26.3541  -21.8130
            12  C8x C    22.6603  -19.7041
            13  C1a C    28.7252  -17.6183
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  10 2
            14    9  12 1
///
ENTRY       C07127                      Compound
NAME        Terazosin;
            Terazosine
FORMULA     C19H25N5O4
MASS        387.1907
REMARK      Same as: D08569
DBLINKS     CAS: 63590-64-7
            PubChem: 9337
            ChEBI: 9445
            NIKKAJI: J19.669J
ATOM        28
            1   C8y C    35.0000  -18.9000
            2   C8y C    35.0000  -17.5000
            3   C8x C    36.1900  -19.6000
            4   C8y C    33.8100  -19.6000
            5   N5x N    33.8100  -16.8000
            6   C8x C    36.1900  -16.8000
            7   C8y C    37.4500  -18.9000
            8   N5x N    32.5500  -18.9000
            9   N1a N    33.8100  -21.0000
            10  C8y C    32.5500  -17.5000
            11  C8y C    37.4500  -17.5000
            12  O2a O    38.6400  -19.6000
            13  N1y N    31.3600  -16.8000
            14  O2a O    38.6400  -16.8000
            15  C1a C    39.8300  -18.9000
            16  C1x C    31.3600  -15.4000
            17  C1x C    30.1700  -17.5000
            18  C1a C    39.8300  -17.5000
            19  C1x C    30.1700  -14.7000
            20  C1x C    28.9100  -16.8000
            21  N1y N    28.9100  -15.4000
            22  C5a C    27.7200  -14.7000
            23  C1y C    26.5300  -15.4000
            24  O5a O    27.7200  -13.3000
            25  C1x C    26.5300  -16.8000
            26  O2x O    25.2000  -14.9800
            27  C1x C    24.3600  -16.1000
            28  C1x C    25.2000  -17.2200
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21    7  11 1
            22    8  10 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   23  26 1
            29   26  27 1
            30   27  28 1
            31   25  28 1
///
ENTRY       C07128                      Compound
NAME        Meperidine;
            Pethidine
FORMULA     C15H21NO2
MASS        247.1572
REMARK      Same as: D08343
DBLINKS     CAS: 57-42-1
            PubChem: 9338
            NIKKAJI: J4.578K
ATOM        18
            1   C8x C    23.1000  -14.2800
            2   C8y C    23.1000  -15.6800
            3   C8x C    24.2900  -16.3800
            4   C8x C    25.4800  -15.6800
            5   C8x C    25.4800  -14.2800
            6   C8x C    24.2900  -13.5800
            7   C1z C    21.8400  -16.3800
            8   C1x C    20.6500  -15.7500
            9   C1x C    19.4600  -16.4500
            10  N1y N    19.4600  -17.8500
            11  C1x C    20.6500  -18.4800
            12  C1x C    21.8400  -17.7800
            13  C1a C    18.2000  -18.5500
            14  C7a C    22.5400  -17.6400
            15  O7a O    24.0100  -17.6400
            16  O6a O    21.8400  -18.8300
            17  C1b C    24.6400  -18.8300
            18  C1a C    26.1100  -18.8300
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14   10  13 1
            15    7  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
///
ENTRY       C07129                      Compound
NAME        Terbutaline
FORMULA     C12H19NO3
MASS        225.1365
REMARK      Same as: D08570
DBLINKS     CAS: 23031-25-6
            PubChem: 9339
            NIKKAJI: J11.466I
ATOM        16
            1   C8y C    27.3097   -8.3437
            2   C1c C    28.4957   -9.0414
            3   C8x C    27.3097   -6.9484
            4   C8x C    26.1237   -9.0414
            5   C1b C    29.7515   -8.3437
            6   O1a O    28.4955  -10.4367
            7   C8y C    26.1237   -6.2507
            8   C8y C    24.8679   -8.3437
            9   N1b N    30.9375   -9.0414
            10  C8x C    24.8679   -6.9484
            11  O1a O    26.1237   -4.8554
            12  O1a O    23.6819   -9.0414
            13  C1d C    32.1235   -8.3437
            14  C1a C    33.3793   -9.0414
            15  C1a C    33.3793   -7.6461
            16  C1a C    32.1238   -6.9484
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16    8  10 1
///
ENTRY       C07130                      Compound
NAME        Theophylline;
            1,3-Dimethylxanthine
FORMULA     C7H8N4O2
MASS        180.0647
REMARK      Same as: D00371
REACTION    R07971 R07972 R07973 R07974 R07975 R07976 R08410
PATHWAY     ko00232  Caffeine metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.13.12.-
DBLINKS     CAS: 58-55-9
            PubChem: 9340
            ChEBI: 28177
            KNApSAcK: C00001510
            PDB-CCD: TEP
            3DMET: B02107
            NIKKAJI: J2.333G
ATOM        13
            1   C8y C    24.1848  -17.2082
            2   C8y C    24.1848  -18.6318
            3   C8y C    25.3867  -16.5023
            4   N4x N    22.8837  -16.7764
            5   N4y N    25.3867  -19.3144
            6   N5x N    22.8837  -19.0636
            7   N4y N    26.6061  -17.2374
            8   O5x O    25.3867  -15.1253
            9   C8x C    22.0669  -17.9317
            10  C8y C    26.6061  -18.5794
            11  C1a C    25.3867  -20.7440
            12  C1a C    27.8547  -16.5606
            13  O5x O    27.8547  -19.2794
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12   10  13 2
            13    6   9 2
            14    7  10 1
///
ENTRY       C07131            Obsolete  Compound
NAME        Transferred to D00372
///
ENTRY       C07132                      Compound
NAME        Thiethylperazine;
            Ethylthioperazine
FORMULA     C22H29N3S2
MASS        399.1803
REMARK      Same as: D02354
DBLINKS     CAS: 1420-55-9
            PubChem: 9342
            ChEBI: 9544
            NIKKAJI: J3.667F
ATOM        27
            1   C8y C    28.6300  -18.9000
            2   N1y N    29.8200  -18.1300
            3   C8y C    28.6300  -20.2300
            4   C8x C    27.3700  -18.1300
            5   C8y C    31.0100  -18.9000
            6   S2x S    29.8200  -21.0000
            7   C8x C    27.3700  -21.0000
            8   C8x C    26.1800  -18.9000
            9   C8y C    31.0100  -20.2300
            10  C8x C    32.2700  -18.1300
            11  C8x C    26.1800  -20.2300
            12  C8x C    32.2700  -21.0000
            13  C8y C    33.4600  -18.9000
            14  C8x C    33.4600  -20.2300
            15  S2a S    34.6500  -18.2000
            16  C1b C    35.9100  -18.9000
            17  C1a C    37.1000  -18.2000
            18  C1b C    29.8200  -16.7300
            19  C1b C    31.0800  -16.0300
            20  C1b C    32.2700  -16.7300
            21  N1y N    33.4600  -16.0300
            22  C1x C    34.6500  -16.6600
            23  C1x C    35.8400  -15.9600
            24  N1y N    35.8400  -14.5600
            25  C1x C    34.6500  -13.9300
            26  C1x C    33.4600  -14.6300
            27  C1a C    37.1000  -13.8600
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14    6   9 1
            15    8  11 1
            16   13  14 1
            17   13  15 1
            18   15  16 1
            19   16  17 1
            20    2  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   24  27 1
///
ENTRY       C07133            Obsolete  Compound
NAME        Transferred to D00373
///
ENTRY       C07134            Obsolete  Compound
NAME        Transferred to D00374
///
ENTRY       C07135            Obsolete  Compound
NAME        Transferred to D00375
///
ENTRY       C07136            Obsolete  Compound
NAME        Transferred to D00376
///
ENTRY       C07138            Obsolete  Compound
NAME        Transferred to D00377
///
ENTRY       C07139                      Compound
NAME        Ticarcillin
FORMULA     C15H16N2O6S2
MASS        384.045
REMARK      Same as: D08593
DBLINKS     CAS: 34787-01-4
            PubChem: 9348
            ChEBI: 9587
            NIKKAJI: J17.850K
ATOM        25
            1   C1y C    24.5854  -16.9988
            2   C5x C    24.5854  -18.3871
            3   N1y N    25.9738  -18.3871
            4   C1y C    25.9738  -16.9988
            5   C1y C    27.2928  -18.8035
            6   C1z C    28.1256  -17.6930
            7   S2x S    27.2928  -16.5823
            8   C1a C    29.0975  -18.6648
            9   C1a C    29.0975  -16.7211
            10  C6a C    27.7786  -20.1920
            11  O6a O    29.1669  -20.1920
            12  O6a O    26.9455  -21.3028
            13  N1b N    23.4053  -16.3045
            14  C5a C    22.2252  -16.9988
            15  O5x O    23.4053  -19.0813
            16  O5a O    22.2252  -18.3871
            17  C1c C    20.9757  -16.3045
            18  C6a C    19.7614  -17.0326
            19  C8y C    21.0221  -14.8772
            20  O6a O    18.5172  -16.3414
            21  O6a O    19.7148  -18.4388
            22  C8x C    22.1600  -14.0213
            23  C8x C    21.6975  -12.6746
            24  S2x S    20.2738  -12.6983
            25  C8x C    19.8564  -14.0596
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1 #Down
            20   17  19 1
            21   18  20 1
            22   18  21 2
            23   19  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 1
            27   19  25 2
///
ENTRY       C07140                      Compound
NAME        Ticlopidine
FORMULA     C14H14ClNS
MASS        263.0535
REMARK      Same as: D08594
DBLINKS     CAS: 55142-85-3
            PubChem: 9349
            ChEBI: 9588
            NIKKAJI: J11.390E
ATOM        17
            1   C8x C    19.0400  -17.2200
            2   C8x C    19.0400  -18.6200
            3   C8x C    20.2524  -19.3200
            4   C8y C    21.4649  -18.6200
            5   C8y C    21.4649  -17.2200
            6   C8x C    20.2524  -16.5200
            7   C1b C    22.6773  -19.3200
            8   N1y N    23.8897  -18.6200
            9   C1x C    23.8897  -17.2200
            10  X   Cl   22.6773  -16.5200
            11  C1x C    25.1022  -19.3200
            12  C8y C    26.3146  -18.6200
            13  C8y C    26.3146  -17.2200
            14  C1x C    25.1022  -16.5200
            15  C8x C    27.6461  -19.0526
            16  C8x C    28.4690  -17.9200
            17  S2x S    27.6461  -16.7874
BOND        19
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5  10 1
            11    8  11 1
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1
///
ENTRY       C07141                      Compound
NAME        Timolol
FORMULA     C13H24N4O3S
MASS        316.1569
REMARK      Same as: D08600
DBLINKS     CAS: 26839-75-8
            PubChem: 9350
            ChEBI: 9599
            PDB-CCD: TIM
            NIKKAJI: J10.426D
ATOM        21
            1   C8y C     7.1400   -9.9400
            2   C8y C     8.5400   -9.9400
            3   N5x N     8.9726   -8.6085
            4   S2x S     7.8400   -7.7856
            5   N5x N     6.7074   -8.6085
            6   N1y N     6.3171  -11.0726
            7   O2a O     9.3629  -11.0726
            8   C1b C    10.7734  -11.0645
            9   C1c C    11.4801  -12.2724
            10  C1x C     4.9171  -11.0726
            11  C1x C     4.2171  -12.2851
            12  O2x O     4.9171  -13.4975
            13  C1x C     6.3171  -13.4975
            14  C1x C     7.0171  -12.2851
            15  C1b C    12.8799  -12.2643
            16  N1b N    13.5807  -13.4620
            17  C1d C    14.9799  -13.4539
            18  O1a O    10.7966  -13.4719
            19  C1a C    16.3799  -13.4539
            20  C1a C    14.9758  -12.0400
            21  C1a C    14.9840  -14.8400
BOND        22
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    6  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    6  14 1
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19    9  18 1 #Down
            20   17  19 1
            21   17  20 1
            22   17  21 1
///
ENTRY       C07142                      Compound
NAME        Tocainide
FORMULA     C11H16N2O
MASS        192.1263
REMARK      Same as: D06172
DBLINKS     CAS: 41708-72-9
            PubChem: 9351
            ChEBI: 9611
            NIKKAJI: J16.873D
ATOM        14
            1   C8y C    26.1204  -17.9085
            2   N1b N    24.9090  -17.2156
            3   C8y C    26.1145  -19.3179
            4   C8y C    27.3317  -17.2213
            5   C5a C    23.6978  -17.9028
            6   C8x C    27.3317  -20.0226
            7   C1a C    24.8974  -20.0167
            8   C8x C    28.5372  -17.9144
            9   C1a C    27.2676  -15.8121
            10  C1c C    22.4863  -17.2039
            11  O5a O    23.7618  -19.3005
            12  C8x C    28.5431  -19.3179
            13  C1a C    21.2751  -17.8969
            14  N1a N    22.4863  -15.8005
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12   10  13 1
            13   10  14 1
            14    8  12 2
///
ENTRY       C07143                      Compound
NAME        Mesoridazine
FORMULA     C21H26N2OS2
MASS        386.1487
REMARK      Same as: D02671
DBLINKS     CAS: 5588-33-0
            PubChem: 9352
            NIKKAJI: J8.016K
ATOM        26
            1   C8y C    22.1142  -18.5674
            2   N1y N    23.3450  -17.8966
            3   C8y C    22.0851  -19.9671
            4   C8x C    20.9128  -17.8442
            5   C8y C    24.5349  -18.6256
            6   C1b C    23.3040  -16.4967
            7   S2x S    23.2749  -20.6904
            8   C8x C    20.8602  -20.6437
            9   C8x C    19.6820  -18.5265
            10  C8y C    24.4999  -20.0255
            11  C8x C    25.7655  -17.9549
            12  C1b C    24.5407  -15.8260
            13  C8x C    19.6587  -19.9323
            14  C8x C    25.6897  -20.7488
            15  C8y C    26.9495  -18.6899
            16  C1y C    24.5698  -14.4203
            17  C8x C    26.9847  -20.0839
            18  C1x C    23.3741  -13.6970
            19  N1y N    25.8005  -13.7553
            20  C1x C    23.4033  -12.2973
            21  C1x C    25.8355  -12.3497
            22  C1x C    24.6398  -11.6264
            23  S4a S    28.1646  -17.9938
            24  C1a C    29.3546  -18.6863
            25  O3c O    28.1400  -16.5900
            26  C1a C    27.0310  -14.5095
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    7  10 1
            23    9  13 1
            24   15  17 1
            25   21  22 1
            26   15  23 1
            27   23  24 1
            28   23  25 2
            29   19  26 1
///
ENTRY       C07144                      Compound
NAME        Metaproterenol;
            Orciprenaline
FORMULA     C11H17NO3
MASS        211.1208
REMARK      Same as: D08300
DBLINKS     CAS: 586-06-1
            PubChem: 9353
            NIKKAJI: J6.736I
ATOM        15
            1   C8y C    24.4609  -19.7394
            2   C8x C    23.2500  -20.4438
            3   C8x C    24.4609  -18.3423
            4   C1c C    25.6716  -20.4438
            5   C8y C    22.0335  -19.7394
            6   C8y C    23.2500  -17.6437
            7   C1b C    26.8882  -19.7394
            8   O1a O    25.6775  -21.8408
            9   C8x C    22.0335  -18.3423
            10  O1a O    20.8286  -20.4438
            11  O1a O    23.2500  -16.2409
            12  N1b N    28.0991  -20.4379
            13  C1c C    29.3098  -19.7336
            14  C1a C    30.5206  -20.4379
            15  C1a C    29.3098  -18.3366
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15    6   9 1
///
ENTRY       C07145            Obsolete  Compound
NAME        Transferred to D00379
///
ENTRY       C07146                      Compound
NAME        Metaraminol
FORMULA     C9H13NO2
MASS        167.0946
REMARK      Same as: D08192
DBLINKS     CAS: 54-49-9
            PubChem: 9355
            ChEBI: 6794
            NIKKAJI: J4.155F
ATOM        12
            1   C8y C    15.4006  -11.8707
            2   C8x C    14.1932  -11.1767
            3   C8x C    15.4006  -13.2765
            4   C1c C    16.6137  -11.1767
            5   C8y C    12.9742  -11.8707
            6   C8x C    14.1932  -13.9822
            7   C1c C    16.6137   -9.7711
            8   O1a O    17.8268  -11.8707
            9   C8x C    12.9742  -13.2765
            10  O1a O    11.7609  -11.1767
            11  C1a C    15.4006   -9.0653
            12  N1a N    17.8268   -9.0653
BOND        12
            1     1   2 2
            2     1   3 1
            3     4   1 1 #Down
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    7  12 1 #Down
            12    6   9 1
///
ENTRY       C07147                      Compound
NAME        Tolazoline;
            4,5-Dihydro-2-(phenylmethyl)-1H-imidazole
FORMULA     C10H12N2
MASS        160.1
REMARK      Same as: D08614
DBLINKS     CAS: 59-98-3
            PubChem: 9356
            ChEBI: 28502
            NIKKAJI: J4.796A
ATOM        12
            1   C8y C    26.0674  -17.2502
            2   C1b C    24.8622  -16.5399
            3   C8x C    26.0557  -18.6591
            4   C8x C    27.2900  -16.5691
            5   C2y C    23.6454  -17.2211
            6   C8x C    27.2609  -19.3635
            7   C8x C    28.4951  -17.2851
            8   N1x N    22.3762  -16.6331
            9   N2x N    23.4882  -18.6009
            10  C8x C    28.4835  -18.6765
            11  C1x C    21.4213  -17.6694
            12  C1x C    22.1142  -18.8920
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    7  10 2
            13   11  12 1
///
ENTRY       C07148                      Compound
NAME        Tolbutamide
FORMULA     C12H18N2O3S
MASS        270.1038
REMARK      Same as: D00380
DBLINKS     CAS: 64-77-7
            PubChem: 9357
            ChEBI: 27999
            NIKKAJI: J1.406K
ATOM        18
            1   C8y C    33.3200  -19.6700
            2   S4a S    34.4400  -18.9700
            3   C8x C    32.0600  -19.0400
            4   C8x C    33.3200  -21.0700
            5   N1b N    35.9800  -19.7400
            6   O3c O    35.2800  -17.7800
            7   O3c O    33.4600  -17.7100
            8   C8x C    30.8700  -19.6700
            9   C8x C    32.1300  -21.7700
            10  C5a C    37.1000  -19.0400
            11  C8y C    30.8700  -21.0700
            12  N1b N    38.3600  -19.6700
            13  O5a O    37.1000  -17.6400
            14  C1a C    29.6800  -21.7700
            15  C1b C    39.4800  -18.9700
            16  C1b C    40.6700  -19.6000
            17  C1b C    41.7900  -18.9000
            18  C1a C    42.9100  -19.5300
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18    9  11 2
///
ENTRY       C07149                      Compound
NAME        Tolmetin
FORMULA     C15H15NO3
MASS        257.1052
REMARK      Same as: D02355
DBLINKS     CAS: 26171-23-3
            PubChem: 9358
            NIKKAJI: J20.519B
ATOM        19
            1   C8y C    22.2600  -21.6300
            2   C5a C    20.9300  -21.0700
            3   N4y N    23.3100  -20.7900
            4   C8x C    22.7500  -22.9600
            5   C8y C    19.7400  -21.7000
            6   O5a O    20.9300  -19.6000
            7   C8y C    24.5000  -21.6300
            8   C1a C    23.3100  -19.4600
            9   C8x C    24.0800  -22.9600
            10  C8x C    18.5500  -21.0700
            11  C8x C    19.7400  -23.1000
            12  C1b C    25.8300  -21.0000
            13  C8x C    17.3600  -21.7700
            14  C8x C    18.5500  -23.8000
            15  C6a C    26.8800  -21.7000
            16  C8y C    17.3600  -23.1000
            17  O6a O    28.3500  -21.0700
            18  O6a O    26.8800  -23.1000
            19  C1a C    16.1700  -23.8700
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    7  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19    7   9 2
            20   14  16 2
///
ENTRY       C07150            Obsolete  Compound
NAME        Transferred to D00381
///
ENTRY       C07151                      Compound
NAME        Metformin
FORMULA     C4H11N5
MASS        129.1014
REMARK      Same as: D04966
DBLINKS     CAS: 657-24-9
            PubChem: 9360
            ChEBI: 6801
            NIKKAJI: J9.463C
ATOM        9
            1   C2c C    26.2960  -19.4016
            2   N1b N    25.0898  -18.7081
            3   N1c N    27.5139  -18.7081
            4   N2a N    26.2960  -20.8058
            5   C2c C    23.8721  -19.4016
            6   C1a C    28.7260  -19.4016
            7   C1a C    27.5139  -17.3038
            8   N1a N    22.6600  -18.7081
            9   N2a N    23.8721  -20.8058
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     5   8 1
            8     5   9 2
///
ENTRY       C07152            Obsolete  Compound
NAME        Transferred to D00382
///
ENTRY       C07153                      Compound
NAME        Tramadol
FORMULA     C16H25NO2
MASS        263.1885
REMARK      Same as: D08623
DBLINKS     CAS: 27203-92-5
            PubChem: 9362
            NIKKAJI: J244.454B
ATOM        19
            1   C1z C    23.1490  -18.5978
            2   C8y C    24.3600  -19.3056
            3   C1y C    23.1550  -17.2055
            4   C1x C    21.9323  -19.2998
            5   O1a O    23.1550  -19.9959
            6   C8x C    25.5710  -18.6095
            7   C8x C    24.3542  -20.7096
            8   C1x C    21.9381  -16.5035
            9   C1b C    24.3658  -16.5035
            10  C1x C    20.7271  -18.6036
            11  C8y C    26.7760  -19.3116
            12  C8x C    25.5650  -21.4117
            13  C1x C    20.7213  -17.2055
            14  N1c N    24.3658  -15.1054
            15  C8x C    26.7819  -20.7156
            16  O2a O    27.9929  -18.6095
            17  C1a C    25.5767  -14.4034
            18  C1a C    23.1550  -14.4034
            19  C1a C    29.2039  -19.3116
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   11  15 2
            15   11  16 1
            16   14  17 1
            17   14  18 1
            18   16  19 1
            19   10  13 1
            20   12  15 1
///
ENTRY       C07154            Obsolete  Compound
NAME        Transferred to D00383
///
ENTRY       C07155                      Compound
NAME        Tranylcypromine
FORMULA     C9H11N
MASS        133.0891
REMARK      Same as: D08625
DBLINKS     CAS: 155-09-9
            PubChem: 9364
            NIKKAJI: J252.803G
ATOM        10
            1   C1y C    25.4752  -17.1317
            2   C8y C    24.2782  -17.8382
            3   C1y C    26.8765  -17.1317
            4   C1x C    26.1759  -15.9171
            5   C8x C    23.0635  -17.1317
            6   C8x C    24.2782  -19.2280
            7   N1a N    28.0969  -17.8382
            8   C8x C    21.8490  -17.8382
            9   C8x C    23.0635  -19.9287
            10  C8x C    21.8490  -19.2280
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1 #Up
            7     5   8 1
            8     6   9 2
            9     8  10 2
            10    3   4 1
            11    9  10 1
///
ENTRY       C07156                      Compound
NAME        Trazodone
FORMULA     C19H22ClN5O
MASS        371.1513
REMARK      Same as: D08626
DBLINKS     CAS: 19794-93-5
            PubChem: 9365
            ChEBI: 9654
            NIKKAJI: J10.767K
ATOM        26
            1   N4y N    29.7538  -17.1384
            2   C8y C    30.4601  -15.9359
            3   C8y C    28.3819  -16.8582
            4   C8x C    30.4484  -18.3527
            5   N5x N    29.5203  -14.8968
            6   C8x C    31.8554  -15.9417
            7   N4y N    28.2419  -15.4631
            8   O5x O    27.3487  -17.7981
            9   C8x C    31.8437  -18.3585
            10  C8x C    32.5383  -17.1560
            11  C1b C    27.0335  -14.7683
            12  C1b C    25.8193  -15.4572
            13  C1b C    24.6050  -14.7566
            14  N1y N    23.3966  -15.4514
            15  C1x C    23.3908  -16.8582
            16  C1x C    22.1765  -14.7566
            17  C1x C    22.1765  -17.5647
            18  C1x C    20.9623  -15.4514
            19  N1y N    20.9623  -16.8582
            20  C8y C    19.7480  -17.5588
            21  C8x C    19.7480  -18.9598
            22  C8x C    18.5338  -16.8525
            23  C8y C    18.5338  -19.6604
            24  C8x C    17.3196  -17.5588
            25  C8x C    17.3196  -18.9598
            26  X   Cl   18.5338  -21.0672
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
            22   21  23 2
            23   22  24 1
            24   23  25 1
            25   23  26 1
            26    5   7 1
            27    9  10 1
            28   18  19 1
            29   24  25 2
///
ENTRY       C07157            Obsolete  Compound
NAME        Transferred to D00384
///
ENTRY       C07158            Obsolete  Compound
NAME        Transferred to D00385
///
ENTRY       C07159                      Compound
NAME        2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetate;
            2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetic acid
FORMULA     C10H14O3
MASS        182.0943
DBLINKS     CAS: 1130-49-0
            PubChem: 9368
            ChEBI: 28045
            NIKKAJI: J2.764.939D
ATOM        13
            1   C1y C     0.0931    0.0655
            2   C1z C    -0.3897    0.7379
            3   C5x C    -0.3966   -0.6000
            4   C1b C     0.9207    0.0621
            5   C2y C    -1.1759    0.4862
            6   C1a C     0.3172    1.1552
            7   C1a C    -0.6103    1.5379
            8   C2x C    -1.1793   -0.3379
            9   O5x O    -0.1414   -1.3897
            10  C6a C     1.3310   -0.6586
            11  C1a C    -1.8414    0.9759
            12  O6a O     0.9138   -1.3759
            13  O6a O     2.1586   -0.6621
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11   10  12 1
            12   10  13 2
            13    5   8 2
///
ENTRY       C07160                      Compound
NAME        2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA;
            2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A
FORMULA     C31H48N7O18P3S
MASS        931.1989
DBLINKS     PubChem: 9369
            ChEBI: 27866
            NIKKAJI: J2.764.951C
ATOM        60
            1   N4y N    -0.3759    1.7483
            2   C1y C    -1.0310    1.5379
            3   C8y C     0.8069    1.7483
            4   C8x C    -0.3759    2.4379
            5   C1y C    -1.2448    0.8897
            6   O2x O    -1.5862    1.9448
            7   C8y C     0.8103    2.4379
            8   N5x N     1.4000    1.4069
            9   N5x N     0.2172    2.7793
            10  C1y C    -1.9276    0.8897
            11  O1a O    -0.8379    0.3345
            12  C1y C    -2.1414    1.5379
            13  C8y C     1.4034    2.7759
            14  C8x C     1.9931    1.7448
            15  O2b O    -2.2828    0.3655
            16  C1b C    -2.7931    1.7517
            17  N5x N     1.9931    2.4345
            18  N1a N     1.4069    3.4586
            19  P1b P    -3.1862    0.3655
            20  O2b O    -3.7793    1.2414
            21  O1c O    -3.9034    0.3655
            22  O1c O    -3.1862    1.1655
            23  O1c O    -3.1862   -0.3207
            24  P1b P    -4.4655    1.2414
            25  O2c O    -4.4517   -0.1379
            26  O1c O    -4.4690    1.9276
            27  O1c O    -5.1483    1.2448
            28  P1b P    -4.4724   -1.3759
            29  O2b O    -3.7828   -1.3759
            30  O1c O    -4.4759   -2.0621
            31  O1c O    -5.1586   -1.3759
            32  C1b C    -3.1931   -1.0310
            33  C1d C    -2.6000   -1.3759
            34  C1c C    -2.0103   -1.0310
            35  C1a C    -2.6000   -2.0621
            36  C1a C    -2.6034   -0.6931
            37  C5a C    -1.4172   -1.3759
            38  O1a O    -2.0103   -0.3483
            39  N1b N    -0.8241   -1.0310
            40  O5a O    -1.4172   -2.0621
            41  C1b C    -0.2345   -1.3759
            42  C1b C     0.3552   -1.0310
            43  C5a C     0.9483   -1.3759
            44  N1b N     1.5414   -1.0310
            45  O5a O     0.9483   -2.0621
            46  C1b C     2.1310   -1.3759
            47  C1b C     2.7207   -1.0310
            48  S2a S     3.3069   -1.3690
            49  C5a C     3.9586   -1.0138
            50  C1b C     4.5897   -1.3897
            51  O5a O     3.9655   -0.2828
            52  C1y C     5.2276   -1.0310
            53  C1z C     5.8586   -1.3966
            54  C5x C     5.3793   -0.3207
            55  C2y C     6.4000   -0.9103
            56  C1a C     5.4828   -2.0276
            57  C1a C     6.2172   -2.0276
            58  C2x C     6.1035   -0.2448
            59  O5x O     4.8862    0.2276
            60  C1a C     7.1172   -1.0621
BOND        63
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   53  56 1
            56   53  57 1
            57   54  58 1
            58   54  59 2
            59   55  60 1
            60    7   9 1
            61   10  12 1
            62   14  17 1
            63   55  58 2
///
ENTRY       C07161            Obsolete  Compound
NAME        Transferred to D00386
///
ENTRY       C07162            Obsolete  Compound
NAME        Transferred to D00387
///
ENTRY       C07163                      Compound
NAME        Methadone
FORMULA     C21H27NO
MASS        309.2093
REMARK      Same as: D08195
REACTION    R08339
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.14.14.1
DBLINKS     CAS: 76-99-3
            PubChem: 9372
            NIKKAJI: J4.190D
ATOM        23
            1   C8x C    27.5800  -18.4800
            2   C8x C    27.5800  -19.8800
            3   C8x C    28.7700  -20.5800
            4   C8x C    29.9600  -19.8800
            5   C8y C    29.9600  -18.4800
            6   C8x C    28.7700  -17.8500
            7   C8x C    32.2700  -19.8800
            8   C8y C    32.2700  -18.4800
            9   C1d C    31.0800  -17.8500
            10  C8x C    33.4600  -20.5800
            11  C8x C    34.6500  -19.8800
            12  C8x C    34.6500  -18.4800
            13  C8x C    33.4600  -17.8500
            14  C1b C    31.0800  -16.4500
            15  C1c C    32.2700  -15.7500
            16  C5a C    29.1200  -16.7300
            17  C1a C    33.4600  -16.4500
            18  N1c N    32.2700  -14.4200
            19  C1a C    33.4600  -13.7200
            20  C1a C    31.0800  -13.7200
            21  O5a O    29.1200  -15.4000
            22  C1b C    27.9300  -17.4300
            23  C1a C    26.8100  -16.7300
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   15  17 1
            19   15  18 1
            20   18  19 1
            21   18  20 1
            22   16  21 2
            23   16  22 1
            24   22  23 1
///
ENTRY       C07164                      Compound
NAME        Methamphetamine
FORMULA     C10H15N
MASS        149.1204
REMARK      Same as: D08187
DBLINKS     CAS: 537-46-2
            PubChem: 9373
            ChEBI: 6809
            PDB-CCD: B40
            NIKKAJI: J6.362B
ATOM        11
            1   C8y C    24.4715  -19.7457
            2   C1b C    25.6841  -20.4510
            3   C8x C    23.2592  -20.4510
            4   C8x C    24.4715  -18.3409
            5   C1c C    26.8964  -19.7516
            6   C8x C    22.0410  -19.7457
            7   C8x C    23.2592  -17.6474
            8   N1b N    28.1029  -20.4510
            9   C1a C    26.8964  -18.3583
            10  C8x C    22.0410  -18.3409
            11  C1a C    29.3095  -19.7573
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 2
            10    8  11 1
            11    7  10 1
///
ENTRY       C07165                      Compound
NAME        Triclofos
FORMULA     C2H4Cl3O4P
MASS        227.8913
REMARK      Same as: D08634
DBLINKS     CAS: 306-52-5
            PubChem: 9374
            NIKKAJI: J5.500J
ATOM        10
            1   C1d C    24.7341  -12.5927
            2   C1b C    23.5230  -11.8882
            3   O2b O    22.3116  -12.5927
            4   P1b P    20.9139  -12.5927
            5   O1c O    19.5165  -12.5927
            6   O1c O    20.9082  -13.9963
            7   O1c O    20.9082  -11.1951
            8   X   Cl   25.9439  -11.8996
            9   X   Cl   24.7296  -13.9985
            10  X   Cl   25.9443  -13.2986
BOND        9
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     4   6 1
            6     4   7 2
            7     1   8 1
            8     1   9 1
            9     1  10 1
///
ENTRY       C07166                      Compound
NAME        Trientine;
            Triethylenetetramine
FORMULA     C6H18N4
MASS        146.1531
DBLINKS     CAS: 112-24-3
            PubChem: 9375
            ChEBI: 39501
            PDB-CCD: 104
            NIKKAJI: J5.120I
ATOM        10
            1   C1b C    31.0261  -17.0909
            2   C1b C    32.2539  -17.7633
            3   N1b N    29.8159  -17.7982
            4   N1b N    33.4581  -17.0558
            5   C1b C    28.5824  -17.1377
            6   C1b C    34.6976  -17.7223
            7   C1b C    27.3781  -17.8450
            8   C1b C    35.9019  -17.0090
            9   N1a N    26.1505  -17.1845
            10  N1a N    37.1354  -17.6814
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
///
ENTRY       C07167            Obsolete  Compound
NAME        Transferred to D00389
///
ENTRY       C07168                      Compound
NAME        Trifluoperazine
FORMULA     C21H24F3N3S
MASS        407.1643
REMARK      Same as: D08636
DBLINKS     CAS: 117-89-5
            PubChem: 9377
            ChEBI: 45951
            PDB-CCD: TFP
            NIKKAJI: J5.293K
ATOM        28
            1   C8y C    20.9817  -18.6266
            2   N1y N    22.1898  -17.9320
            3   C8y C    20.9817  -20.0215
            4   C8x C    19.7678  -17.9320
            5   C8y C    23.4154  -18.6500
            6   C1b C    22.1898  -16.5138
            7   S2x S    22.1898  -20.7101
            8   C8x C    19.7678  -20.7101
            9   C8x C    18.5597  -18.6500
            10  C8y C    23.4154  -19.9981
            11  C8x C    24.6294  -17.9496
            12  C1b C    23.4154  -15.8135
            13  C8x C    18.5597  -19.9981
            14  C8x C    24.6294  -20.6985
            15  C8y C    25.8550  -18.6617
            16  C1b C    23.4154  -14.4070
            17  C8x C    25.8550  -19.9864
            18  N1y N    24.6294  -13.7066
            19  C1x C    24.6411  -12.3059
            20  C1x C    25.8376  -14.4070
            21  C1x C    25.8550  -11.6172
            22  C1x C    27.0691  -13.6949
            23  N1y N    27.0691  -12.3292
            24  C1a C    28.3063  -11.6581
            25  C1d C    27.0375  -17.9815
            26  X   F    28.2100  -17.2900
            27  X   F    27.7200  -19.1800
            28  X   F    26.3200  -16.8000
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    7  10 1
            25    9  13 1
            26   15  17 1
            27   22  23 1
            28   15  25 1
            29   25  26 1
            30   25  27 1
            31   25  28 1
///
ENTRY       C07169            Obsolete  Compound
NAME        Transferred to D00390
///
ENTRY       C07170            Obsolete  Compound
NAME        Transferred to D00391
///
ENTRY       C07171                      Compound
NAME        Trihexyphenidyl
FORMULA     C20H31NO
MASS        301.2406
REMARK      Same as: D08638
DBLINKS     CAS: 144-11-6
            PubChem: 9380
            NIKKAJI: J5.826B
ATOM        22
            1   C8x C    25.2140  -24.0607
            2   C8x C    26.4295  -23.3605
            3   C8x C    26.4421  -21.9771
            4   C8x C    25.2042  -21.2333
            5   C8y C    23.9886  -21.9335
            6   C8x C    24.0110  -23.3776
            7   C1x C    24.0138  -19.1668
            8   C1y C    22.7983  -19.8670
            9   C1d C    22.7857  -21.2504
            10  C1x C    23.9914  -17.7227
            11  C1x C    22.7884  -17.0396
            12  C1x C    21.5729  -17.7398
            13  C1x C    21.5603  -19.1232
            14  C1b C    21.5701  -21.9506
            15  C1b C    20.3672  -21.2675
            16  N1y N    19.1516  -21.9677
            17  C1x C    17.9487  -21.2846
            18  C1x C    16.7331  -21.9848
            19  C1x C    16.7205  -23.3681
            20  C1x C    17.9235  -24.0512
            21  C1x C    19.1390  -23.3510
            22  O1a O    23.9981  -20.5504
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   16  21 1
            24    9  22 1
///
ENTRY       C07172                      Compound
NAME        Trimeprazine;
            Methylpromazine;
            Alimemazine
FORMULA     C18H22N2S
MASS        298.1504
REMARK      Same as: D07125
DBLINKS     CAS: 84-96-8
            PubChem: 9381
            NIKKAJI: J4.905K
ATOM        21
            1   C8y C    23.6882  -20.0679
            2   N1y N    24.8977  -19.3725
            3   C8y C    23.6882  -21.4527
            4   C8x C    22.4844  -19.3725
            5   C8y C    26.1130  -20.0679
            6   C1b C    24.8977  -17.9467
            7   S2x S    24.8977  -22.1656
            8   C8x C    22.4844  -22.1481
            9   C8x C    21.2750  -20.0854
            10  C8y C    26.1130  -21.4703
            11  C8x C    27.3342  -19.3725
            12  C1c C    26.1130  -17.2456
            13  C8x C    21.2750  -21.4527
            14  C8x C    27.3342  -22.1656
            15  C8x C    28.5497  -20.0679
            16  C1b C    26.1130  -15.8434
            17  C1a C    27.3342  -17.9644
            18  C8x C    28.5497  -21.4527
            19  N1c N    27.3342  -15.1539
            20  C1a C    28.5497  -15.8666
            21  C1a C    27.3342  -13.7515
BOND        23
            1    12  16 1
            2    12  17 1
            3    14  18 2
            4    16  19 1
            5    19  20 1
            6    19  21 1
            7     7  10 1
            8     9  13 1
            9    15  18 1
            10    1   2 1
            11    1   3 2
            12    1   4 1
            13    2   5 1
            14    2   6 1
            15    3   7 1
            16    3   8 1
            17    4   9 2
            18    5  10 2
            19    5  11 1
            20    6  12 1
            21    8  13 2
            22   10  14 1
            23   11  15 2
///
ENTRY       C07173            Obsolete  Compound
NAME        Transferred to D00392
///
ENTRY       C07174                      Compound
NAME        Trimethaphan
FORMULA     C22H25N2OS
MASS        365.1688
REMARK
DBLINKS     CAS: 7187-66-8
            PubChem: 9383
            ChEBI: 9728
            NIKKAJI: J209.355C
ATOM        26
            1   C1y C    23.2002  -16.4076
            2   C1y C    23.9602  -15.2325
            3   C1y C    21.8438  -16.0453
            4   N1y N    24.0772  -17.4950
            5   N1y N    25.3808  -15.6009
            6   C1x C    23.0774  -14.1452
            7   S2x S    21.8438  -14.6362 #+
            8   C1x C    20.5285  -16.5422
            9   C5x C    25.3809  -16.9981
            10  C1b C    24.0596  -18.8924
            11  C1b C    26.5268  -14.9051
            12  C1x C    20.4173  -14.2679
            13  C1x C    19.6457  -15.4488
            14  O5x O    26.5560  -17.7582
            15  C8y C    25.2640  -19.6057
            16  C8y C    27.7370  -15.6067
            17  C8x C    25.2464  -20.9970
            18  C8x C    26.4800  -18.9099
            19  C8x C    27.7370  -17.0040
            20  C8x C    28.9472  -14.9110
            21  C8x C    26.4509  -21.7103
            22  C8x C    27.6845  -19.6232
            23  C8x C    28.9472  -17.7056
            24  C8x C    30.1574  -15.6067
            25  C8x C    27.6728  -21.0204
            26  C8x C    30.1574  -17.0040
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   15  17 2
            17   15  18 1
            18   16  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 2
            22   19  23 1
            23   20  24 2
            24   21  25 2
            25   23  26 2
            26    5   9 1
            27    6   7 1
            28   12  13 1
            29   22  25 1
            30   24  26 1
///
ENTRY       C07175                      Compound
NAME        Methdilazine
FORMULA     C18H20N2S
MASS        296.1347
REMARK      Same as: D04979
DBLINKS     CAS: 1982-37-2
            PubChem: 9384
            NIKKAJI: J7.838G
ATOM        21
            1   C8x C    27.8600  -19.8100
            2   C8x C    27.8600  -18.3400
            3   C8x C    29.0500  -17.6400
            4   C8y C    30.3800  -18.3400
            5   C8y C    30.3800  -19.8100
            6   C8x C    29.0500  -20.5100
            7   N4y N    31.5700  -17.6400
            8   C8y C    32.7600  -18.3400
            9   C8y C    32.7600  -19.8100
            10  S2x S    31.5700  -20.5100
            11  C8x C    34.0200  -17.6400
            12  C8x C    35.2100  -18.3400
            13  C8x C    35.2100  -19.8100
            14  C8x C    34.0200  -20.5100
            15  C1b C    31.5700  -16.2400
            16  C1y C    32.7600  -15.5400
            17  C1x C    34.0900  -16.0300
            18  N1y N    34.8600  -14.9100
            19  C1x C    34.0900  -13.7900
            20  C1x C    32.7600  -14.2100
            21  C1a C    36.3300  -14.9100
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   16  20 1
            24   18  21 1
///
ENTRY       C07176            Obsolete  Compound
NAME        Transferred to D00393
///
ENTRY       C07177                      Compound
NAME        Methicillin
FORMULA     C17H20N2O6S
MASS        380.1042
DBLINKS     CAS: 61-32-5
            PubChem: 9386
            ChEBI: 6827
            NIKKAJI: J2.341H
ATOM        26
            1   C1y C    26.9117  -15.5512
            2   C5x C    26.9117  -16.9469
            3   N1y N    28.3074  -16.9469
            4   C1y C    28.3074  -15.5512
            5   C1y C    29.6334  -17.3656
            6   C1z C    30.4709  -16.2490
            7   S2x S    29.6334  -15.1324
            8   C1a C    31.4479  -17.2261
            9   C1a C    31.4479  -15.2720
            10  C6a C    30.1219  -18.7615
            11  O6a O    31.5177  -18.7615
            12  O6a O    29.2845  -19.8781
            13  N1b N    25.7253  -14.8533
            14  C5a C    24.5388  -15.5512
            15  O5x O    25.7253  -17.6448
            16  O5a O    24.5388  -16.9469
            17  C8y C    23.2826  -14.8533
            18  C8y C    23.2826  -13.4468
            19  C8x C    22.0646  -12.7435
            20  C8x C    20.8465  -13.4468
            21  C8x C    20.8465  -14.8533
            22  C8y C    22.0646  -15.5565
            23  O2a O    24.4834  -12.7536
            24  C1a C    24.4834  -11.3471
            25  O2a O    22.0645  -16.9778
            26  C1a C    20.8526  -17.6775
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   18  23 1
            26   23  24 1
            27   22  25 1
            28   25  26 1
///
ENTRY       C07178                      Compound
NAME        Trimethobenzamide
FORMULA     C21H28N2O5
MASS        388.1998
REMARK      Same as: D08643
DBLINKS     CAS: 138-56-7
            PubChem: 9387
            ChEBI: 27796
            NIKKAJI: J5.636G
ATOM        28
            1   C8y C    17.9200  -17.1500
            2   C8x C    17.9200  -15.8200
            3   C8x C    16.7300  -17.8500
            4   C5a C    19.1100  -17.8500
            5   C8y C    16.6600  -15.1200
            6   C8y C    15.4700  -17.2200
            7   N1b N    20.3000  -17.1500
            8   O5a O    19.1100  -19.2500
            9   C8y C    15.4700  -15.8200
            10  O2a O    16.6600  -13.7200
            11  O2a O    14.2800  -17.9200
            12  C1b C    21.5600  -17.8500
            13  O2a O    14.2800  -15.1200
            14  C1a C    15.4700  -13.0200
            15  C8y C    22.7500  -17.1500
            16  C1a C    13.0200  -15.8200
            17  C8x C    23.9400  -17.8500
            18  C8x C    22.7500  -15.7500
            19  C8x C    25.1300  -17.1500
            20  C8x C    23.9400  -15.0500
            21  C8y C    25.1300  -15.7500
            22  O2a O    26.3900  -15.0500
            23  C1b C    27.5800  -15.7500
            24  C1b C    28.8400  -15.0500
            25  N1c N    30.0300  -15.7500
            26  C1a C    30.0300  -17.1500
            27  C1a C    31.2900  -15.0500
            28  C1a C    13.0619  -17.2299
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 2
            17   15  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27    6   9 1
            28   20  21 1
            29   11  28 1
///
ENTRY       C07179            Obsolete  Compound
NAME        Transferred to D00394
///
ENTRY       C07180                      Compound
NAME        Tripelennamine
FORMULA     C16H21N3
MASS        255.1735
REMARK      Same as: D08645
DBLINKS     CAS: 91-81-6
            PubChem: 9389
            NIKKAJI: J4.349D
ATOM        19
            1   C8x C     5.6700  -11.7600
            2   C8x C     5.6700  -13.1600
            3   C8x C     6.8824  -13.8600
            4   C8x C     8.0949  -13.1600
            5   C8y C     8.0949  -11.7600
            6   C8x C     6.8824  -11.0600
            7   N5x N     9.3073  -13.8600
            8   C8y C    10.5197  -13.1600
            9   N1c N    10.5197  -11.7600
            10  C1b C     9.3073  -11.0600
            11  C8x C     9.3073  -15.2600
            12  C8x C    10.5197  -15.9600
            13  C8x C    11.7322  -15.2600
            14  C8x C    11.7322  -13.8600
            15  C1b C    11.7173  -11.0685
            16  C1b C    12.9056  -11.7545
            17  N1c N    14.0964  -11.0669
            18  C1a C    15.2860  -11.7537
            19  C1a C    14.0964   -9.6602
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    7  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15    8  14 2
            16    9  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   17  19 1
///
ENTRY       C07181            Obsolete  Compound
NAME        Transferred to D00395
///
ENTRY       C07182                      Compound
NAME        Tromethamine;
            2-Amino-2-(hydroxymethyl)-1,3-propanediol;
            Trometamol
FORMULA     C4H11NO3
MASS        121.0739
REMARK      Same as: D00396
DBLINKS     CAS: 77-86-1
            PubChem: 9391
            ChEBI: 9754
            PDB-CCD: TRS
            NIKKAJI: J4.214E
ATOM        8
            1   C1d C    22.2479  -17.1208
            2   C1b C    21.1023  -16.4602
            3   C1b C    22.2479  -18.4711
            4   C1b C    23.3937  -16.4777
            5   N1a N    22.2890  -15.2910
            6   O1a O    19.9565  -17.1208
            7   O1a O    23.3937  -19.1317
            8   O1a O    24.5570  -17.1383
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
///
ENTRY       C07183            Obsolete  Compound
NAME        Transferred to D00397
///
ENTRY       C07184                      Compound
NAME        Valacyclovir;
            Valacyclovir hydrochloride;
            BW 256U87
FORMULA     C13H20N6O4. HCl
MASS        360.1313
REMARK      Same as: D00398
DBLINKS     CAS: 124832-27-5
            PubChem: 9393
            NIKKAJI: J1.402.670C
ATOM        24
            1   X   Cl   32.4800  -15.4700
            2   N4y N    24.9200  -17.2200
            3   C8y C    26.1800  -16.7300
            4   C8y C    26.1800  -15.3300
            5   N5x N    24.8500  -14.9100
            6   C8x C    24.0800  -16.1000
            7   N5x N    27.4400  -17.4300
            8   C8y C    28.6300  -16.7300
            9   N4x N    28.6300  -15.3300
            10  C8y C    27.3700  -14.5600
            11  O5x O    27.3700  -13.1600
            12  N1a N    29.8900  -17.3600
            13  C1b C    24.9200  -18.6200
            14  O2a O    23.6600  -19.3200
            15  C1b C    22.4700  -18.6200
            16  C1b C    21.2800  -19.3200
            17  O7a O    20.0900  -18.6200
            18  C7a C    18.8300  -19.2500
            19  C1c C    17.6400  -18.6200
            20  C1c C    16.4500  -19.2500
            21  C1a C    15.2600  -18.5500
            22  C1a C    16.4500  -20.7200
            23  O6a O    18.8300  -20.7200
            24  N1a N    17.6400  -17.2200
BOND        24
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     2   6 1
            6     3   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 1
            10    4  10 1
            11   10  11 2
            12    8  12 1
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   20  22 1
            23   18  23 2
            24   19  24 1 #Down
///
ENTRY       C07185                      Compound
NAME        Valproic acid
FORMULA     C8H16O2
MASS        144.115
REMARK      Same as: D00399
COMMENT     Target: GABA transaminase inhibitor [KO:K00823] [EC:2.6.1.19]
REACTION    R08324 R08325 R08326 R08327 R08336 R08337
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.14.14.1
DBLINKS     CAS: 99-66-1
            PubChem: 9394
            PDB-CCD: 2PP
            NIKKAJI: J4.972G
ATOM        10
            1   C1c C    25.4573  -18.6784
            2   C1b C    25.4573  -17.3002
            3   C1b C    24.2485  -19.3967
            4   C6a C    26.6604  -19.3967
            5   C1b C    24.2427  -16.5935
            6   C1b C    23.0396  -18.6784
            7   O6a O    26.6604  -20.7925
            8   O6a O    27.8692  -18.6784
            9   C1a C    23.0339  -17.3002
            10  C1a C    21.8367  -19.3967
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
///
ENTRY       C07186            Obsolete  Compound
NAME        Transferred to D00400
///
ENTRY       C07187                      Compound
NAME        Venlafaxine
FORMULA     C17H27NO2
MASS        277.2042
REMARK      Same as: D08670
DBLINKS     CAS: 93413-69-5
            PubChem: 9396
            ChEBI: 9943
            NIKKAJI: J347.732K
ATOM        20
            1   C8x C    25.1300  -22.1900
            2   C8y C    25.1300  -23.5900
            3   C8x C    26.3900  -24.2900
            4   C8x C    27.5800  -23.5900
            5   C8y C    27.5800  -22.1900
            6   C8x C    26.3900  -21.4900
            7   C1x C    30.0300  -23.5900
            8   C1z C    30.0300  -22.1900
            9   C1c C    28.7700  -21.4900
            10  C1x C    31.2200  -24.2900
            11  C1x C    32.4100  -23.5900
            12  C1x C    32.4100  -22.1900
            13  C1x C    31.2200  -21.4900
            14  O2a O    23.9400  -24.2900
            15  C1a C    22.7500  -23.5900
            16  C1b C    28.7700  -20.0900
            17  O1a O    30.0300  -20.7900
            18  N1c N    27.5800  -19.3900
            19  C1a C    26.3900  -20.0900
            20  C1a C    27.5800  -17.9900
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    2  14 1
            16   14  15 1
            17    9  16 1
            18    8  17 1
            19   16  18 1
            20   18  19 1
            21   18  20 1
///
ENTRY       C07188                      Compound
NAME        Verapamil
FORMULA     C27H38N2O4
MASS        454.2832
REMARK      Same as: D02356
DBLINKS     CAS: 52-53-9
            PubChem: 9397
            ChEBI: 9948
            NIKKAJI: J4.132G
ATOM        33
            1   C1d C    21.2610  -18.3478
            2   C8y C    20.0604  -19.0472
            3   C1b C    22.4731  -19.0413
            4   C1c C    21.3019  -16.9957
            5   C8x C    18.8483  -18.3478
            6   C8x C    20.0604  -20.4457
            7   C1b C    23.6853  -18.3419
            8   C1a C    22.5142  -16.2848
            9   C1a C    20.0955  -16.2964
            10  C8y C    17.6362  -19.0472
            11  C8x C    18.8483  -21.1509
            12  C1b C    24.8917  -19.0296
            13  C8y C    17.6362  -20.4457
            14  O2a O    16.4183  -18.3478
            15  N1c N    26.1038  -18.3361
            16  O2a O    16.4183  -21.1509
            17  C1a C    15.2061  -19.0472
            18  C1b C    27.3159  -19.0239
            19  C1a C    26.1038  -16.8851
            20  C1a C    15.2061  -20.4515
            21  C1b C    28.5280  -18.3302
            22  C8y C    29.7284  -19.0180
            23  C8x C    30.9407  -18.3185
            24  C8x C    29.7345  -20.4107
            25  C8y C    32.1471  -19.0122
            26  C8x C    30.9464  -21.1101
            27  C8y C    32.1529  -20.4049
            28  O2a O    33.3592  -18.3070
            29  O2a O    33.3708  -21.1042
            30  C1a C    34.5772  -19.0005
            31  C1a C    34.5828  -20.3991
            32  C3b C    21.2610  -19.7452
            33  N3a N    21.2610  -21.1427
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 2
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   11  13 1
            32   26  27 2
            33    1  32 1
            34   32  33 3
///
ENTRY       C07189                      Compound
NAME        2-Hydroxyacetophenone;
            omega-Hydroxyacetophenone
FORMULA     C8H8O2
MASS        136.0524
REACTION    R05427
PATHWAY     ko00642  Ethylbenzene degradation
ENZYME      1.14.12.12
DBLINKS     CAS: 582-24-1
            PubChem: 9398
            3DMET: B01075
            NIKKAJI: J20.038G
ATOM        10
            1   C8y C     0.1414    0.0828
            2   C5a C     0.1483    0.9103
            3   C8x C    -0.5759   -0.3310
            4   C8x C     0.8586   -0.3345
            5   C1b C    -0.5655    1.3276
            6   O5a O     0.8690    1.3241
            7   C8x C    -0.5793   -1.1552
            8   C8x C     0.8517   -1.1655
            9   O1a O    -1.2862    0.9138
            10  C8x C     0.1379   -1.5724
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    8  10 2
///
ENTRY       C07190            Obsolete  Compound
NAME        Transferred to D00401
///
ENTRY       C07191            Obsolete  Compound
NAME        Transferred to D00402
///
ENTRY       C07192                      Compound
NAME        Methotrimeprazine;
            Levomepromazine
FORMULA     C19H24N2OS
MASS        328.1609
REMARK      Same as: D00403
DBLINKS     CAS: 60-99-1
            PubChem: 9401
            ChEBI: 6838
            NIKKAJI: J76.892H
ATOM        23
            1   C8x C    20.8314  -21.1134
            2   C8x C    20.8314  -22.5114
            3   C8x C    22.0896  -23.2103
            4   C8x C    22.0896  -20.4145
            5   C8y C    23.2778  -21.1134
            6   C8y C    23.2778  -22.5114
            7   S2x S    24.4660  -23.2103
            8   N1y N    24.4660  -20.4145
            9   C8y C    25.7242  -21.1134
            10  C8y C    25.7242  -22.5114
            11  C8x C    26.8426  -23.2103
            12  C8x C    28.1008  -22.5114
            13  C8y C    28.1008  -21.1134
            14  C8x C    26.9125  -20.4145
            15  C1b C    24.4660  -19.0164
            16  C1c C    25.7242  -18.3175
            17  C1b C    25.7242  -16.9195
            18  C1a C    26.9125  -19.0164
            19  N1c N    26.9125  -16.2205
            20  C1a C    26.9125  -14.8226
            21  C1a C    28.1707  -16.9195
            22  O2a O    29.3207  -20.4157
            23  C1a C    30.5184  -21.1137
BOND        25
            1    14   9 1
            2     2   3 2
            3     5   6 2
            4     6   7 1
            5     8  15 1
            6     7  10 1
            7    15  16 1
            8     9   8 1
            9    16  17 1
            10    8   5 1
            11   16  18 1 #Up
            12    3   6 1
            13   17  19 1
            14    5   4 1
            15   19  20 1
            16    4   1 2
            17   19  21 1
            18    1   2 1
            19    9  10 2
            20   10  11 1
            21   11  12 2
            22   12  13 1
            23   13  14 2
            24   13  22 1
            25   22  23 1
///
ENTRY       C07193            Obsolete  Compound
NAME        Transferred to D00404
///
ENTRY       C07194                      Compound
NAME        Methyldopa anhydrous;
            Methyldopa
FORMULA     C10H13NO4
MASS        211.0845
REMARK      Same as: D08205
DBLINKS     CAS: 555-30-6
            PubChem: 9403
            NIKKAJI: J9.247I
ATOM        15
            1   C1d C    27.4400  -15.8200
            2   C6a C    28.6300  -15.1200
            3   C1b C    26.2500  -15.1200
            4   C1a C    26.9500  -17.2200
            5   N1a N    28.3500  -17.2900
            6   O6a O    29.8200  -15.8200
            7   O6a O    28.6300  -13.7900
            8   C8y C    25.0600  -15.8200
            9   C8x C    23.8700  -15.1200
            10  C8x C    25.0600  -17.2200
            11  C8y C    22.6800  -15.8200
            12  C8x C    23.8700  -17.9200
            13  C8y C    22.6800  -17.2200
            14  O1a O    21.4900  -15.1200
            15  O1a O    21.4900  -17.9200
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   12  13 2
///
ENTRY       C07195                      Compound
NAME        Vidarabine;
            9-beta-D-Arabino furanosyl adenine monohydrate
FORMULA     C10H13N5O4. H2O
MASS        285.1073
REMARK      Same as: D00406
DBLINKS     CAS: 24356-66-9
            PubChem: 9404
            NIKKAJI: J1.592.461F
ATOM        20
            1   N4y N    24.1094  -17.9097
            2   C8y C    25.2448  -18.7424
            3   C1y C    22.7875  -18.3466
            4   C8x C    24.5461  -16.5881
            5   C8y C    26.3744  -17.9214
            6   N5x N    25.3787  -20.1283
            7   O2x O    21.6521  -17.5197
            8   C1y C    22.3450  -19.6799
            9   N5x N    25.9493  -16.5881
            10  C8y C    27.6496  -18.4979
            11  C8x C    26.6540  -20.6990
            12  C1y C    20.5107  -18.3466
            13  C1y C    20.9473  -19.6799
            14  O1a O    23.1719  -20.8096
            15  N5x N    27.7894  -19.8897
            16  N1a N    28.7910  -17.6769
            17  C1b C    19.1773  -17.9097
            18  O1a O    20.1263  -20.8096
            19  O1a O    18.1408  -18.8532
            20  O0  O    31.9300  -19.4552
BOND        21
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19    5   9 1
            20   11  15 1
            21   12  13 1
///
ENTRY       C07196                      Compound
NAME        Methylphenidate
FORMULA     C14H19NO2
MASS        233.1416
REMARK      Same as: D04999
COMMENT     piperidine derivatives
DBLINKS     CAS: 113-45-1
            PubChem: 9405
            ChEBI: 6887
            NIKKAJI: J5.133K
ATOM        17
            1   C1c C    26.3252  -18.3927
            2   C8y C    26.3135  -19.7907
            3   C1y C    25.1253  -17.6764
            4   C7a C    27.5485  -17.6997
            5   C8x C    25.0961  -20.4780
            6   C8x C    27.5192  -20.5013
            7   C1x C    23.9080  -18.3637
            8   N1x N    25.1427  -16.2784
            9   O7a O    27.5659  -16.3017
            10  O6a O    28.7542  -18.4160
            11  C8x C    25.1545  -21.8817
            12  C8x C    27.5018  -21.8993
            13  C1x C    22.7022  -17.6531
            14  C1x C    23.9370  -15.5619
            15  C1a C    28.7832  -15.6144
            16  C8x C    26.2785  -22.5923
            17  C1x C    22.7139  -16.2492
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 2
            16   13  17 1
            17   12  16 1
            18   14  17 1
///
ENTRY       C07197            Obsolete  Compound
NAME        Transferred to D00407
///
ENTRY       C07198                      Compound
NAME        Methyltestosterone
FORMULA     C20H30O2
MASS        302.2246
REMARK      Same as: D00408
DBLINKS     CAS: 58-18-4
            PubChem: 9407
            LIPIDMAPS: LMST02020029
            LipidBank: SST0264
            3DMET: B02108
            NIKKAJI: J1.385D
ATOM        22
            1   C1y C    26.8854  -20.0485
            2   C1y C    25.7196  -19.3667
            3   C1y C    28.0509  -19.3783
            4   C1x C    26.8854  -21.4007
            5   C1z C    24.5424  -20.0368
            6   C1x C    25.6613  -18.0145
            7   C1z C    28.0685  -18.0378
            8   C1x C    30.3823  -19.4074
            9   C1x C    25.7079  -22.0710
            10  C2y C    24.5364  -21.3890
            11  C1x C    23.3766  -19.3607
            12  C1a C    24.5364  -18.7313
            13  C1x C    26.9087  -17.3500
            14  C1z C    29.2458  -17.3791
            15  C1a C    28.1035  -16.8196
            16  C1x C    30.3998  -18.0669
            17  C2x C    23.3766  -22.0651
            18  C1x C    22.1992  -20.0368
            19  C1a C    30.3532  -16.6156
            20  O1a O    29.2574  -15.7412
            21  C5x C    22.1992  -21.3890
            22  O5x O    21.0277  -22.0651
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Down
            19   14  20 1 #Up
            20   17  21 1
            21   21  22 2
            22    7  13 1
            23    9  10 1
            24   14  16 1
            25   18  21 1
///
ENTRY       C07199                      Compound
NAME        Methysergide
FORMULA     C21H27N3O2
MASS        353.2103
REMARK      Same as: D02357
DBLINKS     CAS: 361-37-5
            PubChem: 9408
            NIKKAJI: J76.430B
ATOM        26
            1   C8y C    20.5900  -18.4751
            2   C8y C    20.5607  -17.1215
            3   C8y C    21.7278  -19.1637
            4   C8y C    19.3528  -19.1637
            5   C2y C    21.7510  -16.4446
            6   C8x C    19.3762  -16.4387
            7   C1x C    22.9240  -18.4985
            8   C8x C    21.7278  -20.5349
            9   N4y N    19.3528  -20.5349
            10  C8x C    18.1917  -18.4868
            11  C1y C    22.9240  -17.1332
            12  C2x C    21.7628  -15.0792
            13  C8x C    18.1917  -17.1215
            14  C1a C    18.3668  -21.5212
            15  N1y N    24.1843  -16.4620
            16  C1y C    22.9414  -14.4081
            17  C1x C    24.1260  -15.0965
            18  C1a C    25.2872  -17.1449
            19  C5a C    22.9355  -13.0309
            20  N1b N    24.1202  -12.3482
            21  O5a O    21.7510  -12.3482
            22  C1c C    25.2989  -13.0251
            23  C1b C    26.4834  -12.3425
            24  C1b C    25.2932  -14.3906
            25  C1a C    27.6680  -13.0194
            26  O1a O    26.4777  -15.0792
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1 #Up
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   24  26 1
            26    7  11 1
            27    8   9 1
            28   10  13 2
            29   16  17 1
///
ENTRY       C07201                      Compound
NAME        Vinblastine
FORMULA     C46H58N4O9
MASS        810.4204
REMARK      Same as: D08675
COMMENT     Source: Catharanthus roseus [TAX:4058]
REACTION    R05859 R05860
PATHWAY     ko00901  Indole alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 865-21-4
            PubChem: 9410
            ChEBI: 27375
            KNApSAcK: C00001781
            3DMET: B02109
            NIKKAJI: J10.131A
ATOM        59
            1   C1z C    19.8800  -17.4300
            2   C8y C    18.7600  -16.6600
            3   C1x C    21.1400  -16.6600
            4   C7a C    19.5300  -18.6900
            5   C8y C    18.7600  -15.2600
            6   N4x N    17.6400  -17.2900
            7   C1y C    21.1400  -15.4000
            8   O7a O    18.0600  -19.1800
            9   O6a O    20.3700  -19.7400
            10  C8y C    16.4500  -15.2600
            11  C1x C    17.9900  -14.1400
            12  C8y C    16.4500  -16.6600
            13  C1x C    20.0200  -14.7700
            14  C1a C    17.2200  -20.5800
            15  C8x C    15.2600  -14.6300
            16  C1x C    18.7600  -13.1600
            17  C8x C    15.2600  -17.2900
            18  N1y N    20.0200  -13.5100
            19  C8x C    14.2100  -15.2600
            20  C8x C    14.2100  -16.6600
            21  C1x C    21.1400  -12.7400
            22  C1z C    22.2600  -13.3700
            23  C1x C    22.2600  -14.5600
            24  O1a O    23.5200  -12.6700
            25  C1b C    23.4724  -14.0700
            26  C1a C    23.4725  -15.4698
            27  C1z C    27.4400  -19.6000
            28  C1y C    28.5600  -18.9000
            29  C1y C    27.4400  -20.8600
            30  C1x C    26.6000  -18.4800
            31  C1z C    29.6800  -19.6000
            32  N1y N    28.5600  -17.5700
            33  C1z C    28.5600  -21.5600
            34  N1y N    26.3200  -21.5600
            35  C8y C    25.2000  -20.8600
            36  C1x C    27.2300  -17.5700
            37  C1y C    29.6800  -20.8600
            38  C2x C    30.8700  -18.9000
            39  C1b C    30.8000  -20.2300
            40  C1x C    29.6800  -16.9400
            41  C7a C    29.4700  -22.6800
            42  O1a O    28.0700  -23.4500
            43  C1a C    26.3200  -22.8900
            44  O7a O    33.0400  -22.1900
            45  C2x C    30.8700  -17.5700
            46  C1a C    31.9200  -19.6000
            47  O7a O    29.4700  -24.0100
            48  O6a O    30.8000  -22.1900
            49  C1a C    30.6600  -24.7100
            50  C1a C    35.4900  -22.1900
            51  C7a C    34.2300  -21.4900
            52  O6a O    34.2300  -20.0900
            53  C8y C    25.2000  -19.6000
            54  C8x C    24.0800  -18.9700
            55  C8x C    24.0800  -21.5600
            56  C8y C    22.9600  -19.6000
            57  C8y C    22.9600  -20.9300
            58  O2a O    21.8400  -21.5600
            59  C1a C    20.7200  -20.9300
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    7  23 1
            14    8  14 1
            15   10  15 1
            16   11  16 1
            17   12  17 1
            18   18  13 1 #Down
            19   15  19 2
            20   17  20 2
            21   18  21 1
            22   10  12 2
            23   16  18 1
            24   22  21 1
            25   19  20 1
            26   22  23 1
            27   22  24 1 #Up
            28   22  25 1 #Down
            29   25  26 1
            30   27  28 1
            31   27  29 1
            32   27  30 1 #Up
            33   28  31 1
            34   28  32 1
            35   29  33 1
            36   29  34 1
            37   30  36 1
            38   31  37 1
            39   31  38 1
            40   31  39 1 #Down
            41   32  40 1
            42   33  41 1 #Down
            43   33  42 1 #Up
            44   34  43 1
            45   37  44 1 #Up
            46   38  45 2
            47   39  46 1
            48   41  47 1
            49   32  36 1
            50   33  37 1
            51   34  35 1
            52   40  45 1
            53   41  48 2
            54   47  49 1
            55   50  51 1
            56   44  51 1
            57   51  52 2
            58   53  54 1
            59   35  55 1
            60   54  56 2
            61   55  57 2
            62   57  58 1
            63   58  59 1
            64   56  57 1
            65   53  27 1
            66   53  35 2
            67    1  56 1 #Down
///
ENTRY       C07202                      Compound
NAME        Metoprolol
FORMULA     C15H25NO3
MASS        267.1834
REMARK      Same as: D02358
DBLINKS     CAS: 51384-51-1
            PubChem: 9411
            ChEBI: 6904
            NIKKAJI: J31.137E
ATOM        19
            1   C8y C    22.3431  -16.8576
            2   C8x C    21.1321  -17.5563
            3   C8x C    22.3431  -15.4602
            4   O2a O    23.5484  -17.5563
            5   C8x C    19.9151  -16.8576
            6   C8x C    21.1321  -14.7555
            7   C1b C    24.7596  -16.8576
            8   C8y C    19.9151  -15.4602
            9   C1c C    25.9766  -17.5504
            10  C1b C    18.7041  -14.7555
            11  C1b C    27.1876  -16.8576
            12  O1a O    25.9766  -18.9538
            13  C1b C    17.4872  -15.4602
            14  N1b N    28.4045  -17.5504
            15  O2a O    16.2760  -14.7555
            16  C1c C    29.6156  -16.8517
            17  C1a C    15.0649  -15.4543
            18  C1a C    30.8325  -17.5504
            19  C1a C    29.6156  -15.4543
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19    6   8 1
///
ENTRY       C07203            Obsolete  Compound
NAME        Transferred to D00409
///
ENTRY       C07204                      Compound
NAME        Vincristine;
            22-Oxovincaleukoblastine
FORMULA     C46H56N4O10
MASS        824.3996
REMARK      Same as: D08679
COMMENT     Source: Catharanthus roseus [TAX:4058]
REACTION    R05860
PATHWAY     ko00901  Indole alkaloid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 57-22-7
            PubChem: 9413
            ChEBI: 28445
            KNApSAcK: C00001783
            3DMET: B02110
            NIKKAJI: J10.132J
ATOM        60
            1   C1z C    24.0069  -26.1591
            2   C1y C    25.1375  -25.4924
            3   C1y C    24.0127  -27.4639
            4   C8y C    21.7571  -26.1591
            5   C1x C    23.1720  -25.0807
            6   C1z C    26.2800  -26.1534
            7   N1y N    25.1259  -24.1703
            8   C1z C    25.1491  -28.1133
            9   N1y N    22.8762  -28.1133
            10  C8y C    21.7571  -27.4639
            11  C8x C    20.6205  -25.5097
            12  C1x C    23.8330  -24.1650
            13  C1y C    26.2216  -27.4697
            14  C2x C    27.4107  -25.4808
            15  C1b C    27.3759  -26.7855
            16  C1x C    26.2741  -23.5093
            17  C7a C    26.0422  -29.2921
            18  O1a O    24.6563  -30.0153
            19  C4a C    22.2326  -29.2091
            20  C8x C    20.6205  -28.1192
            21  C8y C    19.5130  -26.1534
            22  O7a O    28.7232  -28.3176
            23  C2x C    27.4164  -24.1587
            24  C1a C    28.4891  -26.1477
            25  O7a O    26.0314  -30.5620
            26  C8y C    19.5130  -27.4639
            27  C1z C    17.0181  -23.7739
            28  C7a C    30.0047  -28.3760
            29  C1a C    24.8651  -31.2867
            30  O2a O    18.3997  -28.1017
            31  C8y C    15.8933  -23.0143
            32  C1x C    18.2821  -23.0376
            33  C7a C    16.6586  -25.0729
            34  C1a C    30.6368  -27.2453
            35  O6a O    30.6600  -29.4718
            36  C1a C    17.2865  -27.4522
            37  C8y C    15.8933  -21.6691
            38  N4x N    14.7683  -23.6870
            39  C1y C    18.2821  -21.7503
            40  O7a O    15.2207  -25.5310
            41  O6a O    17.4877  -26.1051
            42  C8y C    13.5796  -21.6691
            43  C1x C    15.1684  -20.5673
            44  C8y C    13.5796  -23.0143
            45  C1x C    17.1457  -21.1357
            46  C1x C    19.4360  -20.9327
            47  C1a C    14.3508  -26.9516
            48  C8x C    12.4373  -21.0024
            49  C1x C    15.9395  -19.5816
            50  C8x C    12.4373  -23.6870
            51  N1y N    17.1457  -19.8947
            52  C1z C    19.4071  -19.7905
            53  C8x C    11.3588  -21.6691
            54  C8x C    11.3588  -23.0143
            55  C1x C    18.2764  -19.1410
            56  C1b C    20.9148  -20.3181
            57  O1a O    20.2479  -18.4973
            58  C1a C    21.9758  -19.6803
            59  O6a O    27.3476  -28.7598
            60  O4a O    20.8600  -29.1985
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   11  21 2
            21   13  22 1 #Up
            22   14  23 2
            23   15  24 1
            24   17  25 1
            25   20  26 2
            26   27  21 1 #Down
            27   22  28 1
            28   25  29 1
            29   26  30 1
            30   27  31 1
            31   27  32 1
            32   27  33 1 #Up
            33   28  34 1
            34   28  35 2
            35   30  36 1
            36   31  37 2
            37   31  38 1
            38   32  39 1
            39   33  40 1
            40   33  41 2
            41   37  42 1
            42   37  43 1
            43   38  44 1
            44   39  45 1 #Down
            45   39  46 1
            46   40  47 1
            47   42  48 1
            48   43  49 1
            49   44  50 1
            50   51  45 1 #Down
            51   46  52 1
            52   48  53 2
            53   50  54 2
            54   51  55 1
            55   52  56 1 #Down
            56   52  57 1 #Up
            57   56  58 1
            58    7  12 1
            59    8  13 1
            60    9  10 1
            61   16  23 1
            62   21  26 1
            63   42  44 2
            64   49  51 1
            65   52  55 1
            66   53  54 1
            67   17  59 2
            68   19  60 2
///
ENTRY       C07205                      Compound
NAME        Metyrapone
FORMULA     C14H14N2O
MASS        226.1106
REMARK      Same as: D00410
COMMENT     corticosteroid synthesis inhibitor
DBLINKS     CAS: 54-36-4
            PubChem: 9414
            ChEBI: 44241
            PDB-CCD: MYT
            NIKKAJI: J1.369B
ATOM        17
            1   C8x C    20.8752  -15.2774
            2   N5x N    20.8752  -16.6791
            3   C8x C    22.0891  -17.3799
            4   C8y C    23.3030  -16.6791
            5   C8x C    23.3030  -15.2774
            6   C8x C    22.0891  -14.5765
            7   C5a C    24.5356  -17.3910
            8   C1d C    25.7423  -16.6944
            9   C8y C    26.9261  -17.3780
            10  O5a O    24.5353  -18.7816
            11  C8x C    26.9260  -18.7815
            12  C8x C    28.1398  -19.4824
            13  C8x C    29.3538  -18.7817
            14  N5x N    29.3539  -17.3782
            15  C8x C    28.1400  -16.6773
            16  C1a C    26.7330  -15.7038
            17  C1a C    24.7518  -15.7038
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 2
            11    9  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16    9  15 1
            17    8  16 1
            18    8  17 1
///
ENTRY       C07206                      Compound
NAME        Zafirlukast
FORMULA     C31H33N3O6S
MASS        575.209
REMARK      Same as: D00411
DBLINKS     CAS: 107753-78-6
            PubChem: 9415
            ChEBI: 10100
            NIKKAJI: J322.324H
ATOM        41
            1   C8y C    26.8135  -18.7539
            2   C8y C    25.4863  -18.3350
            3   C8y C    26.8200  -20.1521
            4   C8x C    28.0184  -18.0581
            5   C1b C    24.2816  -17.6329
            6   C8x C    24.6745  -19.4626
            7   N4y N    25.4992  -20.5900
            8   C8x C    28.0248  -20.8413
            9   C8y C    29.2295  -18.7539
            10  C8y C    23.0702  -18.3287
            11  C1a C    25.0803  -21.9303
            12  C8x C    29.2295  -20.1455
            13  N1b N    30.4345  -18.0452
            14  C8y C    21.8526  -17.6200
            15  C8x C    23.0702  -19.7268
            16  C7a C    31.6522  -18.7474
            17  C8x C    20.6413  -18.3221
            18  O2a O    21.8589  -16.2218
            19  C8x C    21.8526  -20.4226
            20  O7a O    32.8635  -18.0387
            21  O6a O    31.6522  -20.1521
            22  C8y C    20.6413  -19.7268
            23  C1a C    20.6413  -15.5195
            24  C1y C    34.0811  -18.7474
            25  C5a C    19.4236  -20.4226
            26  C1x C    34.2356  -20.1455
            27  C1x C    35.3696  -18.1805
            28  N1b N    18.2123  -19.7268
            29  O5a O    19.4236  -21.8271
            30  C1x C    35.6080  -20.4355
            31  C1x C    36.3038  -19.2179
            32  S4a S    17.0010  -20.4226
            33  C8y C    15.7962  -19.7268
            34  O3c O    16.0023  -21.4213
            35  O3c O    17.9931  -21.4213
            36  C8y C    15.7962  -18.3221
            37  C8x C    14.5849  -20.4226
            38  C8x C    14.5849  -17.6200
            39  C1a C    17.0075  -17.6200
            40  C8x C    13.3673  -19.7268
            41  C8x C    13.3673  -18.3221
BOND        45
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   20  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 1
            28   25  29 2
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   32  33 1
            33   32  34 2
            34   32  35 2
            35   33  36 1
            36   33  37 2
            37   36  38 2
            38   36  39 1
            39   37  40 1
            40   38  41 1
            41    6   7 1
            42    9  12 1
            43   19  22 2
            44   30  31 1
            45   40  41 2
///
ENTRY       C07207                      Compound
NAME        Zalcitabine;
            2',3'-Dideoxycytidine
FORMULA     C9H13N3O3
MASS        211.0957
REMARK      Same as: D00412
DBLINKS     CAS: 7481-89-2
            PubChem: 9416
            ChEBI: 10101
            NIKKAJI: J277.119E
ATOM        15
            1   C1x C    22.4700  -20.0900
            2   C1x C    23.8000  -20.0900
            3   C1y C    24.2900  -18.7600
            4   O2x O    23.1700  -17.9200
            5   C1y C    22.0500  -18.6900
            6   C1b C    20.7900  -18.2000
            7   N4y N    25.7600  -17.9200
            8   C8y C    26.9500  -17.2200
            9   N5x N    26.9500  -15.8200
            10  C8y C    25.7600  -15.1200
            11  C8x C    24.5700  -15.8200
            12  C8x C    24.5700  -17.2200
            13  O1a O    19.6700  -19.1100
            14  N1a N    25.7600  -13.7900
            15  O5x O    28.1400  -17.9200
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     5   6 1 #Up
            7     3   7 1 #Up
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    6  13 1
            15   10  14 1
            16    8  15 2
///
ENTRY       C07208                      Compound
NAME        m-Xylene;
            1,3-Dimethylbenzene;
            1,3-Xylene
FORMULA     C8H10
MASS        106.0783
REACTION    R05443 R05491
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.13.-       1.14.15.-
DBLINKS     CAS: 108-38-3
            PubChem: 9417
            ChEBI: 28488
            3DMET: B01076
            NIKKAJI: J2.421J
ATOM        8
            1   C8x C    29.4690  -16.9056
            2   C8y C    29.4690  -18.3040
            3   C8y C    28.2570  -16.2063
            4   C8x C    28.2570  -19.0092
            5   C1a C    30.6753  -18.9976
            6   C8x C    27.0391  -16.9056
            7   C1a C    28.2627  -14.8078
            8   C8x C    27.0391  -18.3040
BOND        8
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     6   8 2
///
ENTRY       C07209                      Compound
NAME        3-Methylbenzaldehyde;
            m-Tolualdehyde
FORMULA     C8H8O
MASS        120.0575
REACTION    R05347 R05664
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.90        1.2.1.7
DBLINKS     CAS: 620-23-5
            PubChem: 9418
            ChEBI: 28476
            3DMET: B01077
            NIKKAJI: J45.959C
ATOM        9
            1   C8y C    -0.2379    0.5034
            2   C8x C     0.4759    0.0931
            3   C8x C    -0.9552    0.0931
            4   C4a C    -0.2379    1.3276
            5   C8y C     0.4759   -0.7345
            6   C8x C    -0.9552   -0.7345
            7   O4a O     0.4793    1.7414
            8   C8x C    -0.2379   -1.1448
            9   C1a C     1.1897   -1.1448
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6   8 1
///
ENTRY       C07210                      Compound
NAME        Zidovudine;
            3'-Azido-3'-deoxythymidine;
            AZT
FORMULA     C10H13N5O4
MASS        267.0968
REMARK      Same as: D00413
DBLINKS     CAS: 30516-87-1
            PubChem: 9419
            ChEBI: 10110
            PDB-CCD: AZZ
            NIKKAJI: J20.566D
ATOM        19
            1   C1y C    24.1500  -17.0800
            2   N4y N    25.7600  -16.3100
            3   C1x C    23.6600  -18.3400
            4   O2x O    23.0300  -16.2400
            5   C8y C    26.9500  -15.6800
            6   C8x C    24.5000  -15.6800
            7   C1y C    22.3300  -18.3400
            8   C1y C    21.9100  -17.0800
            9   N4x N    26.9500  -14.2100
            10  O5x O    28.1400  -16.3100
            11  C8y C    24.5000  -14.3500
            12  N2b N    21.4900  -19.4600
            13  C1b C    20.5800  -16.6600
            14  C8y C    25.6900  -13.6500
            15  C1a C    23.3100  -13.7200
            16  O1a O    19.6000  -17.5700
            17  O5x O    25.6900  -12.2500
            18  N0  N    20.5800  -20.5100 #+
            19  N2b N    19.6000  -21.7000 #-
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Down
            12    8  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 2
            17    7   8 1
            18   11  14 1
            19   12  18 2
            20   18  19 2
///
ENTRY       C07211                      Compound
NAME        m-Methylbenzoate;
            m-Toluic Acid;
            beta-Bethylbenzoic acid;
            m-Toluylic acid
FORMULA     C8H8O2
MASS        136.0524
REACTION    R05664 R05665
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.7         1.14.12.-
DBLINKS     CAS: 99-04-7
            PubChem: 9420
            ChEBI: 10589
            3DMET: B01078
            NIKKAJI: J47.804K
ATOM        10
            1   C8y C    28.2499  -16.5880
            2   C8x C    29.4560  -17.2906
            3   C8x C    27.0323  -17.2906
            4   C6a C    28.2499  -15.1887
            5   C8y C    29.4560  -18.6897
            6   C8x C    27.0323  -18.6897
            7   O6a O    27.0381  -14.4862
            8   O6a O    29.4618  -14.4922
            9   C8x C    28.2499  -19.3922
            10  C1a C    30.6679  -19.3922
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6   9 1
///
ENTRY       C07212                      Compound
NAME        o-Xylene;
            o-Dimethylbenzene;
            o-Methyltoluene
FORMULA     C8H10
MASS        106.0783
REACTION    R05442 R05489
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.13.-       1.14.15.-
DBLINKS     CAS: 95-47-6
            PubChem: 9421
            ChEBI: 28063
            PDB-CCD: OXE
            3DMET: B01079
            NIKKAJI: J3.563G
ATOM        8
            1   C8y C    29.4676  -16.9744
            2   C8y C    28.2613  -16.2718
            3   C8x C    29.4676  -18.3737
            4   C1a C    30.6796  -16.2776
            5   C8x C    27.0435  -16.9744
            6   C1a C    28.2613  -14.8723
            7   C8x C    28.2613  -19.0764
            8   C8x C    27.0435  -18.3737
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     5   8 2
            8     7   8 1
///
ENTRY       C07213                      Compound
NAME        2-Methylbenzyl alcohol
FORMULA     C8H10O
MASS        122.0732
REACTION    R05348 R05442 R05489
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.90        1.14.13.-       1.14.15.-
DBLINKS     CAS: 89-95-2
            PubChem: 9422
            3DMET: B01080
            NIKKAJI: J132.821B
ATOM        9
            1   C8y C    -0.2379    0.3207
            2   C8y C     0.4759   -0.0931
            3   C8x C    -0.9552   -0.0931
            4   C1b C    -0.2345    1.1448
            5   C8x C     0.4759   -0.9172
            6   C1a C     1.1897    0.3207
            7   C8x C    -0.9552   -0.9172
            8   O1a O     0.4793    1.5586
            9   C8x C    -0.2379   -1.3276
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     7   9 1
///
ENTRY       C07214                      Compound
NAME        2-Methylbenzaldehyde;
            o-Toluic aldehyde;
            2-Formyltoluene;
            o-Tolualdehyde
FORMULA     C8H8O
MASS        120.0575
REACTION    R05348 R05663
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.90        1.2.1.7
DBLINKS     CAS: 529-20-4
            PubChem: 9423
            ChEBI: 27434
            3DMET: B01081
            NIKKAJI: J6.680J
ATOM        9
            1   C8y C    28.2263  -16.6058
            2   C8y C    29.4375  -17.3080
            3   C8x C    27.0091  -17.3080
            4   C4a C    28.2321  -15.2074
            5   C8x C    29.4375  -18.7064
            6   C1a C    30.6488  -16.6058
            7   C8x C    27.0091  -18.7064
            8   O4a O    29.4433  -14.5052
            9   C8x C    28.2263  -19.4028
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     7   9 1
///
ENTRY       C07215                      Compound
NAME        o-Toluate;
            o-Methylbenzoate;
            o-Toluic Acid;
            2-Methylbenzoic acid
FORMULA     C8H8O2
MASS        136.0524
REACTION    R05428 R05663
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.7         1.14.12.-
DBLINKS     CAS: 118-90-1
            PubChem: 9424
            ChEBI: 36632
            3DMET: B01082
            NIKKAJI: J10.074I
ATOM        10
            1   C8y C    28.2500  -16.5891
            2   C8y C    29.4557  -17.2914
            3   C8x C    27.0328  -17.2914
            4   C6a C    28.2500  -15.1903
            5   C8x C    29.4557  -18.6900
            6   C1a C    30.6729  -16.5891
            7   C8x C    27.0328  -18.6900
            8   O6a O    27.0386  -14.4882
            9   O6a O    29.4615  -14.4940
            10  C8x C    28.2500  -19.3923
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    7  10 1
///
ENTRY       C07216                      Compound
NAME        3-Methylbenzyl alcohol
FORMULA     C8H10O
MASS        122.0732
REACTION    R05347 R05443 R05491
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.1.1.90        1.14.13.-       1.14.15.-
DBLINKS     CAS: 587-03-1
            PubChem: 9425
            3DMET: B01083
            NIKKAJI: J134.611C
ATOM        9
            1   C8y C    -0.2379    0.5034
            2   C8x C     0.4759    0.0931
            3   C8x C    -0.9552    0.0931
            4   C1b C    -0.2379    1.3276
            5   C8y C     0.4759   -0.7345
            6   C8x C    -0.9552   -0.7345
            7   O1a O     0.4759    1.7414
            8   C8x C    -0.2379   -1.1448
            9   C1a C     1.1897   -1.1448
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6   8 1
///
ENTRY       C07217            Obsolete  Compound
NAME        Transferred to D00414
///
ENTRY       C07218                      Compound
NAME        Zolmitriptan;
            311C90
FORMULA     C16H21N3O2
MASS        287.1634
REMARK      Same as: D00415
DBLINKS     CAS: 139264-17-8
            PubChem: 9427
            ChEBI: 10124
            NIKKAJI: J694.097H
ATOM        21
            1   C8y C    24.7988  -23.1819
            2   C8y C    24.7988  -24.5949
            3   C8y C    26.1535  -22.7614
            4   C8x C    23.6074  -22.4869
            5   N4x N    26.1535  -25.0270
            6   C8x C    23.6074  -25.2839
            7   C8x C    26.9360  -23.8884
            8   C1b C    26.6265  -21.4651
            9   C8y C    22.3929  -23.1819
            10  C8x C    22.3929  -24.6359
            11  C1b C    27.9871  -21.1964
            12  C1b C    21.1667  -22.4285
            13  N1c N    28.4484  -19.8593
            14  C1y C    19.9463  -23.1352
            15  C1a C    27.5607  -18.8373
            16  C1a C    29.8499  -19.5848
            17  N1x N    19.9229  -24.4899
            18  C1x C    18.6032  -22.6505
            19  C7x C    18.5739  -24.9102
            20  O7x O    17.7916  -23.7775
            21  O6a O    18.0718  -26.2534
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   14  12 1 #Down
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21    5   7 1
            22    9  10 1
            23   19  20 1
///
ENTRY       C07219                      Compound
NAME        Zolpidem
FORMULA     C19H21N3O
MASS        307.1685
REMARK      Same as: D08690
DBLINKS     CAS: 82626-48-0
            PubChem: 9428
            ChEBI: 10125
            NIKKAJI: J33.161I
ATOM        23
            1   C8y C    23.5202  -16.5667
            2   C8y C    24.3541  -15.4413
            3   N4y N    22.1907  -16.1294
            4   C1b C    23.5145  -17.9603
            5   C8y C    25.7536  -15.4470
            6   N5x N    23.5262  -14.2983
            7   C8y C    22.1965  -14.7239
            8   C8x C    20.9836  -16.8291
            9   C5a C    24.7273  -18.6543
            10  C8x C    26.4475  -16.6541
            11  C8x C    26.4592  -14.2342
            12  C8x C    20.9836  -14.0241
            13  C8y C    19.7649  -16.1234
            14  N1c N    24.7273  -20.0538
            15  O5a O    25.9402  -17.9486
            16  C8x C    27.8470  -16.6600
            17  C8x C    27.8587  -14.2399
            18  C8x C    19.7649  -14.7239
            19  C1a C    18.5520  -16.8291
            20  C1a C    25.9402  -20.7419
            21  C1a C    23.5145  -20.7477
            22  C8y C    28.5527  -15.4587
            23  C1a C    29.9522  -15.4646
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   11  17 2
            17   12  18 2
            18   13  19 1
            19   14  20 1
            20   14  21 1
            21   16  22 2
            22   22  23 1
            23    6   7 2
            24   13  18 1
            25   17  22 1
///
ENTRY       C07220                      Compound
NAME        Mexiletine
FORMULA     C11H17NO
MASS        179.131
REMARK      Same as: D08215
DBLINKS     CAS: 31828-71-4
            PubChem: 9429
            NIKKAJI: J19.958C
ATOM        13
            1   C8y C    23.8484  -16.9923
            2   C8y C    22.6382  -17.6964
            3   C8y C    23.8484  -15.5960
            4   O2a O    25.0585  -17.6905
            5   C8x C    21.4224  -16.9923
            6   C1a C    22.6382  -19.0984
            7   C8x C    22.6382  -14.8921
            8   C1a C    25.0585  -14.8921
            9   C1b C    26.2687  -16.9923
            10  C8x C    21.4224  -15.5960
            11  C1c C    27.4846  -17.6905
            12  C1a C    27.4846  -19.0927
            13  N1a N    28.6947  -16.9923
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 1
            13    7  10 1
///
ENTRY       C07221                      Compound
NAME        Mezlin;
            Mezlocillin
FORMULA     C21H25N5O8S2
MASS        539.1145
REMARK      Same as: D05021
DBLINKS     CAS: 51481-65-3
            PubChem: 9430
            ChEBI: 6919
            NIKKAJI: J11.231C
ATOM        36
            1   C1y C    45.3620  -26.0061
            2   C5x C    45.3620  -27.4025
            3   N1y N    46.7584  -27.4025
            4   C1y C    46.7584  -26.0061
            5   C1y C    48.0851  -27.8214
            6   C1z C    48.9228  -26.7044
            7   S2x S    48.0851  -25.5873
            8   C1a C    49.9003  -27.6818
            9   C1a C    49.9003  -25.7268
            10  C6a C    48.5738  -29.2178
            11  O6a O    49.9701  -29.2178
            12  O6a O    47.7360  -30.3349
            13  N1b N    44.1751  -25.3080
            14  C5a C    42.9882  -26.0061
            15  O5x O    44.1751  -28.1007
            16  O5a O    42.9882  -27.4025
            17  C1c C    41.7315  -25.3080
            18  C8y C    41.7315  -23.9115
            19  C8x C    42.9882  -23.2134
            20  C8x C    42.9882  -21.8170
            21  C8x C    41.7315  -21.1187
            22  C8x C    40.5445  -21.8170
            23  C8x C    40.5445  -23.2134
            24  N1b N    40.5445  -26.0061
            25  C5a C    39.3576  -25.3080
            26  N1y N    38.1009  -26.0061
            27  O5a O    39.3576  -23.9115
            28  C5x C    36.9622  -25.1878
            29  N1y N    35.8257  -26.0208
            30  C1x C    36.2667  -27.3591
            31  C1x C    37.6757  -27.3532
            32  O5x O    36.9557  -23.7953
            33  S4a S    34.6133  -25.3208
            34  C1a C    33.4008  -24.6208
            35  O3c O    35.2962  -24.1371
            36  O3c O    33.8971  -26.5622
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1 #Down
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1
            29   25  27 2
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   26  31 1
            35   28  32 2
            36   29  33 1
            37   33  34 1
            38   33  35 2
            39   33  36 2
///
ENTRY       C07222                      Compound
NAME        Mibefradil
FORMULA     C29H38FN3O3
MASS        495.2897
REMARK      Same as: D08217
DBLINKS     CAS: 116644-53-2
            PubChem: 9431
            NIKKAJI: J281.718G
ATOM        36
            1   C1z C    21.7988  -16.1940
            2   C1y C    20.6284  -16.8112
            3   C1x C    21.7814  -14.8547
            4   C1b C    23.0392  -17.0267
            5   O7a O    24.1049  -13.9637
            6   C8y C    19.4812  -16.1124
            7   C1c C    20.5760  -18.1565
            8   C1x C    20.7159  -14.1385
            9   C1b C    24.2272  -16.3921
            10  C7a C    25.3044  -14.6508
            11  C8y C    19.4638  -14.7790
            12  C8x C    18.3108  -16.7472
            13  C1a C    19.3823  -18.7970
            14  C1a C    21.7115  -18.8785
            15  N1c N    25.3627  -17.1083
            16  C1b C    26.4865  -13.9637
            17  O6a O    25.3044  -16.0251
            18  C8x C    18.3866  -14.0569
            19  C8x C    17.1637  -16.0484
            20  C1b C    26.5565  -16.4677
            21  C1a C    25.3277  -18.4535
            22  O2a O    27.6745  -14.6508
            23  C8y C    17.1345  -14.7034
            24  C1b C    27.6862  -17.1956
            25  C1a C    28.8683  -13.9637
            26  X   F    16.0515  -13.9929
            27  C1b C    28.8798  -16.5550
            28  C8y C    30.0154  -17.2712
            29  N4x N    30.0501  -18.6222
            30  N5x N    31.2848  -16.7763
            31  C8y C    31.4245  -18.9368
            32  C8y C    32.1466  -17.7895
            33  C8x C    32.0536  -20.1130
            34  C8x C    33.4802  -17.7720
            35  C8x C    33.3929  -20.0953
            36  C8x C    34.1091  -19.0415
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 1
            18   12  19 2
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   18  23 2
            23   20  24 1
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 2
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 2
            35   34  36 2
            36    8  11 1
            37   19  23 1
            38   31  32 2
            39   35  36 1
///
ENTRY       C07223            Obsolete  Compound
NAME        Transferred to D00416
///
ENTRY       C07224                      Compound
NAME        Milrinone
FORMULA     C12H9N3O
MASS        211.0746
REMARK      Same as: D00417
DBLINKS     CAS: 78415-72-2
            PubChem: 9433
            ChEBI: 50693
            PDB-CCD: MIL
            NIKKAJI: J23.655A
ATOM        16
            1   C8y C    25.7072  -17.3482
            2   C8y C    26.9190  -16.6491
            3   C8x C    24.5013  -16.6491
            4   C8y C    25.7072  -18.7463
            5   C8x C    28.1309  -17.3482
            6   C8x C    26.9190  -15.2508
            7   C8y C    23.2836  -17.3482
            8   N4x N    24.5013  -19.4514
            9   C1a C    26.9132  -19.4455
            10  C8x C    29.3485  -16.6608
            11  C8x C    28.1366  -14.5517
            12  C8y C    23.2836  -18.7463
            13  C3b C    22.0719  -16.6491
            14  N5x N    29.3485  -15.2508
            15  O5x O    22.0719  -19.4514
            16  N3a N    20.8600  -15.9500
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 2
            14   12  15 2
            15   13  16 3
            16    8  12 1
            17   11  14 1
///
ENTRY       C07225                      Compound
NAME        Minocycline
FORMULA     C23H27N3O7
MASS        457.1849
REMARK      Same as: D05045
DBLINKS     CAS: 10118-90-8
            PubChem: 9434
            ChEBI: 50694
            LIPIDMAPS: LMPK07000002
            KNApSAcK: C00018686
            PDB-CCD: MIY
            3DMET: B02111
            NIKKAJI: J8.983D
ATOM        33
            1   C1y C    26.3415  -16.6525
            2   C1z C    26.3532  -18.0327
            3   C1y C    27.5286  -15.9507
            4   C1x C    25.1309  -15.9800
            5   C2y C    25.1718  -18.7462
            6   C5x C    27.5578  -18.7110
            7   O1a O    26.3532  -19.4305
            8   C2y C    28.7975  -16.6291
            9   N1c N    27.5110  -14.5531
            10  C1y C    23.9437  -16.6876
            11  C2y C    23.9671  -18.0678
            12  O1a O    25.1952  -20.1440
            13  C2y C    28.7450  -18.0093
            14  O5x O    27.5695  -20.1146
            15  O1a O    29.9322  -15.9215
            16  C1a C    28.7158  -13.8396
            17  C1a C    26.2947  -13.8689
            18  C1x C    22.7331  -16.0092
            19  C5x C    22.7740  -18.7872
            20  C5a C    29.9615  -18.6993
            21  C8y C    21.5402  -16.7227
            22  C8y C    21.5634  -18.1146
            23  O5x O    22.7274  -20.1848
            24  N1a N    31.1661  -17.9859
            25  O5a O    29.9790  -20.0972
            26  C8y C    20.3120  -16.0443
            27  C8y C    20.3705  -18.8398
            28  C8x C    19.1190  -16.7695
            29  N1c N    20.2886  -14.6467
            30  C8x C    19.1424  -18.1672
            31  O1a O    20.3997  -20.2434
            32  C1a C    21.4875  -13.9272
            33  C1a C    19.0663  -13.9683
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    8  15 1
            15    9  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 1
            19   13  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 1
            27   26  28 2
            28   26  29 1
            29   27  30 2
            30   27  31 1
            31   29  32 1
            32   29  33 1
            33    8  13 2
            34   10  11 1
            35   21  22 2
            36   28  30 1
///
ENTRY       C07226            Obsolete  Compound
NAME        Transferred to D00418
///
ENTRY       C07227            Obsolete  Compound
NAME        Transferred to D00419
///
ENTRY       C07228                      Compound
NAME        Raloxifene;
            LY 139481
FORMULA     C28H27NO4S
MASS        473.1661
REMARK      Same as: D08465
DBLINKS     CAS: 84449-90-1
            PubChem: 9437
            ChEBI: 8772
            PDB-CCD: RAL
            NIKKAJI: J22.982B
ATOM        34
            1   C8y C    24.6828  -17.4103
            2   C5a C    24.6828  -16.0060
            3   C8y C    23.4891  -15.3039
            4   C8x C    25.9464  -18.1124
            5   O5a O    25.9464  -15.3039
            6   C8y C    23.4891  -13.8998
            7   C8y C    24.7007  -13.2002
            8   C8x C    25.8845  -13.8838
            9   C8x C    27.0988  -13.1829
            10  C8y C    27.0988  -11.7809
            11  C8x C    25.9147  -11.0973
            12  C8x C    24.7007  -11.7982
            13  C8x C    23.5520  -18.1302
            14  C8x C    23.5051  -19.5300
            15  C8y C    24.7687  -20.2320
            16  C8x C    25.9695  -19.5122
            17  O1a O    28.3132  -11.0798
            18  O2a O    24.7918  -21.6296
            19  C1b C    25.9919  -22.3297
            20  C1b C    27.2044  -21.6297
            21  N1y N    28.4168  -22.3297
            22  C1x C    28.4168  -23.7297
            23  C1x C    29.6292  -24.4297
            24  C1x C    30.8416  -23.7297
            25  C1x C    30.8416  -22.3297
            26  C1x C    29.6292  -21.6297
            27  S2x S    22.1536  -13.4658
            28  C8y C    21.3282  -14.6018
            29  C8y C    22.1536  -15.7379
            30  C8x C    19.9358  -14.7481
            31  C8y C    19.3664  -16.0271
            32  C8x C    20.1918  -17.1632
            33  C8x C    21.5842  -17.0168
            34  O1a O    17.9969  -16.1711
BOND        38
            1     1   2 1
            2     2   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13    1  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17    4  16 1
            18   10  17 1
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   21  26 1
            29    6  27 1
            30   27  28 1
            31   28  29 2
            32    3  29 1
            33   28  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   29  33 1
            38   31  34 1
///
ENTRY       C07229            Obsolete  Compound
NAME        Transferred to D00420
///
ENTRY       C07230                      Compound
NAME        Molindone
FORMULA     C16H24N2O2
MASS        276.1838
REMARK      Same as: D08226
DBLINKS     CAS: 7416-34-4
            PubChem: 9439
            NIKKAJI: J8.932J
ATOM        20
            1   C8y C    23.2314  -17.0329
            2   C8y C    23.2373  -15.6296
            3   C8y C    21.8980  -17.4581
            4   C5x C    24.4484  -17.7317
            5   N4x N    21.9037  -15.1929
            6   C1x C    24.4484  -14.9308
            7   C8y C    21.0710  -16.3224
            8   C1b C    21.4554  -18.7915
            9   C1y C    25.6538  -17.0329
            10  O5x O    24.4543  -19.1292
            11  C1x C    25.6538  -15.6353
            12  C1a C    19.6735  -16.3167
            13  C1a C    20.0869  -19.0769
            14  C1b C    26.8650  -17.7317
            15  N1y N    28.0820  -17.0329
            16  C1x C    29.2874  -17.7317
            17  C1x C    28.0704  -15.6353
            18  C1x C    30.4987  -17.0329
            19  C1x C    29.2817  -14.9308
            20  O2x O    30.4987  -15.6296
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    5   7 1
            21    9  11 1
            22   19  20 1
///
ENTRY       C07231                      Compound
NAME        Moxalactam;
            Latamoxef
FORMULA     C20H20N6O9S
MASS        520.1012
REMARK      Same as: D08109
DBLINKS     CAS: 64952-97-2
            PubChem: 9440
            ChEBI: 599928
            PDB-CCD: MXL
            NIKKAJI: J19.504I
ATOM        36
            1   C1z C    31.4300  -16.5200
            2   C5x C    31.4300  -17.8500
            3   N1y N    32.8300  -17.8500
            4   C1y C    32.8300  -16.5200
            5   N1b N    30.2400  -15.8200
            6   C5a C    29.0500  -16.5200
            7   O5x O    30.2400  -18.5500
            8   O5a O    29.0500  -17.8500
            9   C1c C    27.7900  -15.8200
            10  C6a C    27.7900  -14.4200
            11  O6a O    29.0500  -13.7200
            12  O6a O    26.6000  -13.7200
            13  C2y C    34.0200  -18.5500
            14  C2y C    35.2800  -17.8500
            15  C1x C    35.2800  -16.5200
            16  O2x O    34.0200  -15.8200
            17  C6a C    34.0200  -19.9500
            18  O6a O    32.8300  -20.6500
            19  O6a O    35.2100  -20.6500
            20  C1b C    36.4700  -18.6200
            21  S2a S    37.6600  -17.9200
            22  C8y C    38.8500  -18.6200
            23  N5x N    39.3400  -19.9500
            24  N5x N    40.8100  -19.9500
            25  N5x N    41.1600  -18.5500
            26  N4y N    39.9700  -17.7100
            27  O2a O    31.4300  -14.7700
            28  C1a C    32.6200  -14.0700
            29  C1a C    39.9700  -16.3800
            30  C8y C    26.6000  -16.5200
            31  C8x C    25.4100  -15.8200
            32  C8x C    24.1500  -16.5200
            33  C8y C    24.1500  -17.9200
            34  C8x C    25.4100  -18.6200
            35  C8x C    26.6000  -17.9200
            36  O1a O    22.9600  -18.6900
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     1   5 1 #Up
            6     5   6 1
            7     2   7 2
            8     6   8 2
            9     6   9 1
            10    9  10 1
            11   10  11 2
            12   10  12 1
            13    3  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 1
            17    4  16 1
            18   13  17 1
            19   17  18 2
            20   17  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   22  26 1
            29    1  27 1 #Down
            30   27  28 1
            31   26  29 1
            32    9  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
            39   33  36 1
///
ENTRY       C07232            Obsolete  Compound
NAME        Transferred to D00421
///
ENTRY       C07233            Obsolete  Compound
NAME        Transferred to D00422
///
ENTRY       C07234            Obsolete  Compound
NAME        Transferred to D00423
///
ENTRY       C07235                      Compound
NAME        Rifabutin
FORMULA     C46H62N4O11
MASS        846.4415
REMARK      Same as: D00424
DBLINKS     CAS: 72559-06-9
            PubChem: 9444
            ChEBI: 45367
            KNApSAcK: C00027872
            PDB-CCD: RBT
            NIKKAJI: J342.306I
ATOM        61
            1   C1c C    28.4200  -13.1600
            2   C1c C    28.4200  -14.6300
            3   O1a O    30.8700  -14.5600
            4   C1c C    30.8700  -13.1600
            5   C1c C    29.6100  -12.4600
            6   C2b C    33.2500  -13.1600
            7   C1c C    32.0600  -12.4600
            8   C5a C    34.5100  -15.3300
            9   C2c C    35.7000  -14.6300
            10  C2b C    35.7000  -13.1600
            11  C2b C    34.5100  -12.4600
            12  C1a C    32.0600  -11.0600
            13  C1a C    29.6100  -11.0600
            14  O1a O    27.2300  -12.4600
            15  C1a C    36.8900  -15.3300
            16  O5a O    33.3200  -14.6300
            17  N1b N    34.5100  -17.0100
            18  C1c C    27.2300  -15.3300
            19  O7a O    26.0400  -14.6300
            20  C1c C    27.2300  -17.0100
            21  C2y C    33.3200  -17.7100
            22  C2y C    33.3200  -19.1100
            23  C5x C    32.0600  -17.0100
            24  C8y C    30.8700  -17.7100
            25  C8y C    30.8700  -19.1100
            26  C2y C    32.0600  -19.8100
            27  C8y C    29.6800  -17.0100
            28  C8y C    28.4200  -17.7100
            29  C8y C    28.4200  -19.1100
            30  C8y C    29.6800  -19.8100
            31  O5x O    32.0600  -15.6100
            32  O1a O    29.6800  -15.6100
            33  C1a C    27.2300  -13.5100
            34  C7a C    24.7800  -13.9300
            35  C1a C    23.5900  -14.6300
            36  O6a O    24.7800  -12.5300
            37  N2x N    32.0600  -21.2100
            38  C1z C    34.5800  -21.2100
            39  N1x N    34.5800  -19.8100
            40  C1x C    34.5800  -22.6100
            41  C1x C    35.7700  -23.3100
            42  N1y N    37.0300  -22.6100
            43  C1x C    37.0300  -21.2100
            44  C1x C    35.7700  -20.5100
            45  C1b C    38.2200  -23.3100
            46  C1c C    39.4100  -22.6100
            47  C1a C    40.6000  -23.3100
            48  C1a C    39.4100  -21.2100
            49  C1c C    26.0400  -17.7100
            50  O2a O    24.8500  -17.0100
            51  C2b C    26.0400  -19.1100
            52  C1a C    26.0400  -16.0300
            53  C1a C    23.6600  -17.7100
            54  C2b C    24.8500  -19.8100
            55  O2a O    24.8500  -21.2100
            56  O2x O    27.2300  -19.8100
            57  C1z C    27.2300  -21.2100
            58  C5x C    29.6800  -21.2100
            59  O5x O    30.6600  -22.1900
            60  C1a C    27.2300  -22.6100
            61  C1a C    28.4200  -16.3100
BOND        66
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 2
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 2
            32   27  32 1
            33    2  33 1 #Up
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   37  38 1
            38   38  39 1
            39   39  22 1
            40   26  37 2
            41   26  22 1
            42   38  40 1
            43   40  41 1
            44   41  42 1
            45   42  43 1
            46   43  44 1
            47   38  44 1
            48   42  45 1
            49   45  46 1
            50   46  47 1
            51   46  48 1
            52   20  49 1
            53   49  50 1 #Down
            54   49  51 1
            55   20  52 1 #Down
            56   50  53 1
            57   51  54 2
            58   54  55 1
            59   29  56 1
            60   56  57 1
            61   55  57 1
            62   30  58 1
            63   57  58 1
            64   58  59 2
            65   57  60 1 #Down
            66   28  61 1
///
ENTRY       C07236                      Compound
NAME        Rimantadine
FORMULA     C12H21N
MASS        179.1674
REMARK      Same as: D08483
DBLINKS     CAS: 13392-28-4
            PubChem: 9445
            NIKKAJI: J8.105A
ATOM        13
            1   C1z C    26.4139  -18.0866
            2   C1c C    26.4198  -16.8466
            3   C1x C    25.7882  -19.5720
            4   C1x C    25.3494  -18.6948
            5   C1x C    27.4783  -18.6948
            6   C1a C    25.3554  -16.2267
            7   N1a N    27.4960  -16.2384
            8   C1y C    25.7882  -20.7124
            9   C1y C    25.3494  -19.9172
            10  C1y C    27.4783  -19.9172
            11  C1x C    24.0453  -21.1862
            12  C1x C    26.9638  -21.8003
            13  C1x C    26.4139  -20.5371
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13    9  11 1
            14   10  12 1
            15   10  13 1
///
ENTRY       C07237            Obsolete  Compound
NAME        Transferred to D00425
///
ENTRY       C07238            Obsolete  Compound
NAME        Transferred to D00426
///
ENTRY       C07239                      Compound
NAME        Ritodrine
FORMULA     C17H21NO3
MASS        287.1521
REMARK      Same as: D02359
DBLINKS     CAS: 26652-09-5
            PubChem: 9448
            NIKKAJI: J243.804F
ATOM        21
            1   C8y C    18.5500  -16.2400
            2   C1c C    19.7400  -16.9400
            3   C8x C    18.5500  -14.7700
            4   C8x C    17.2900  -16.9400
            5   C1c C    20.9300  -16.2400
            6   O1a O    19.7400  -18.3400
            7   C8x C    17.2900  -14.0700
            8   C8x C    16.1000  -16.1700
            9   N1b N    22.1200  -16.9400
            10  C1a C    20.9300  -14.8400
            11  C8y C    16.1000  -14.7700
            12  C1b C    23.3800  -16.2400
            13  O1a O    14.9100  -14.0700
            14  C1b C    24.5700  -16.9400
            15  C8y C    25.7600  -16.2400
            16  C8x C    25.7600  -14.8400
            17  C8x C    27.0200  -16.9400
            18  C8x C    27.0200  -14.1400
            19  C8x C    28.2100  -16.2400
            20  C8y C    28.2100  -14.8400
            21  O1a O    29.4000  -14.1400
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    8  11 2
            22   19  20 1
///
ENTRY       C07240                      Compound
NAME        Ritonavir
FORMULA     C37H48N6O5S2
MASS        720.3128
REMARK      Same as: D00427
DBLINKS     CAS: 155213-67-5
            PubChem: 9449
            PDB-CCD: RIT
            NIKKAJI: J659.314C
ATOM        50
            1   C1c C    26.8409  -19.0337
            2   C1b C    26.8481  -20.4290
            3   C1b C    28.0554  -18.3398
            4   N1b N    25.6337  -18.3470
            5   C8y C    27.8313  -21.4194
            6   C1c C    29.2625  -19.0266
            7   C5a C    24.4264  -19.0411
            8   C8x C    27.1230  -22.6193
            9   C8x C    29.2193  -21.4265
            10  C1c C    30.4626  -18.3327
            11  O1a O    29.2698  -20.4217
            12  C1c C    23.2194  -18.3542
            13  O5a O    24.4264  -20.4362
            14  C8x C    27.8169  -23.8264
            15  C8x C    29.9132  -22.6337
            16  C1b C    30.4626  -16.9302
            17  N1b N    31.6697  -19.0192
            18  N1b N    22.0050  -19.0482
            19  C1c C    23.2120  -16.6729
            20  C8x C    29.2048  -23.8337
            21  C8y C    29.2480  -16.2291
            22  C7a C    32.8840  -18.3254
            23  C5a C    20.7976  -18.3614
            24  C1a C    24.4264  -15.9716
            25  C1a C    21.9976  -15.9716
            26  C8x C    29.2480  -14.8339
            27  C8x C    28.0481  -16.9374
            28  O7a O    34.0914  -19.0122
            29  O6a O    32.8767  -16.9229
            30  N1c N    19.5978  -19.0555
            31  O5a O    20.7976  -16.9592
            32  C8x C    28.0409  -14.1400
            33  C8x C    26.8337  -16.2361
            34  C1b C    35.2986  -18.3183
            35  C1b C    18.3904  -18.3688
            36  C1a C    19.5978  -20.4506
            37  C8x C    26.8337  -14.8410
            38  C8y C    36.5057  -19.0048
            39  C8y C    17.1760  -19.0627
            40  C8x C    36.4986  -20.4001
            41  S2x S    37.8359  -18.5855
            42  N5x N    15.8315  -18.7012
            43  C8x C    17.1783  -20.4577
            44  N5x N    37.8214  -20.8338
            45  C8x C    38.6454  -19.7133
            46  C8y C    15.0581  -19.8722
            47  S2x S    15.9400  -20.9567
            48  C1c C    13.6630  -19.8677
            49  C1a C    12.9111  -18.6965
            50  C1a C    13.0267  -21.1182
BOND        53
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 2
            15   10  16 1 #Down
            16   10  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   14  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   19  25 1
            25   21  26 2
            26   21  27 1
            27   22  28 1
            28   22  29 2
            29   23  30 1
            30   23  31 2
            31   26  32 1
            32   27  33 2
            33   28  34 1
            34   30  35 1
            35   30  36 1
            36   32  37 2
            37   34  38 1
            38   35  39 1
            39   38  40 2
            40   38  41 1
            41   39  42 1
            42   39  43 2
            43   40  44 1
            44   41  45 1
            45   42  46 2
            46   43  47 1
            47   46  48 1
            48   48  49 1
            49   48  50 1
            50   15  20 1
            51   33  37 1
            52   44  45 2
            53   46  47 1
///
ENTRY       C07241                      Compound
NAME        Salmeterol
FORMULA     C25H37NO4
MASS        415.2723
REMARK      Same as: D05792
DBLINKS     CAS: 89365-50-4
            PubChem: 9450
            NIKKAJI: J361.706H
ATOM        30
            1   C8y C    17.9055  -17.8503
            2   C8x C    16.6978  -17.1497
            3   C8x C    17.9055  -19.2510
            4   C1c C    19.1135  -17.1497
            5   C8y C    15.4826  -17.8503
            6   C8x C    16.6978  -19.9586
            7   C1b C    20.3212  -17.8430
            8   O1a O    19.1062  -15.7490
            9   C8y C    15.4826  -19.2510
            10  C1b C    14.2676  -17.1497
            11  N1b N    21.5362  -17.1427
            12  O1a O    14.2676  -19.9586
            13  O1a O    13.0526  -17.8503
            14  C1b C    22.7441  -17.8360
            15  C1b C    23.9591  -17.1354
            16  C1b C    25.1741  -17.8287
            17  C1b C    26.3748  -17.1284
            18  C1b C    27.5898  -17.8217
            19  C1b C    28.7978  -17.1211
            20  O2a O    30.0128  -17.8144
            21  C1b C    31.2205  -17.1141
            22  C1b C    32.4357  -17.8074
            23  C1b C    33.6507  -17.1068
            24  C1b C    34.8584  -17.8001
            25  C8y C    36.0664  -17.0998
            26  C8x C    37.2814  -17.7931
            27  C8x C    36.0591  -15.6918
            28  C8x C    38.4964  -17.0925
            29  C8x C    37.2741  -14.9842
            30  C8x C    38.4891  -15.6846
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 2
            26   25  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 2
            30    6   9 1
            31   29  30 1
///
ENTRY       C07242            Obsolete  Compound
NAME        Transferred to D00428
///
ENTRY       C07243            Obsolete  Compound
NAME        Transferred to D00429
///
ENTRY       C07244            Obsolete  Compound
NAME        Transferred to D00430
///
ENTRY       C07245                      Compound
NAME        Selegiline
FORMULA     C13H17N
MASS        187.1361
REMARK      Same as: D03731
DBLINKS     CAS: 14611-51-9
            PubChem: 9454
            ChEBI: 9086
            NIKKAJI: J34.132K
ATOM        14
            1   C8y C    21.8250  -16.4810
            2   C1b C    23.0324  -15.7870
            3   C8x C    21.8250  -17.8865
            4   C8x C    20.6120  -15.7811
            5   C1c C    24.2339  -16.4926
            6   C8x C    20.6120  -18.5864
            7   C8x C    19.3930  -16.4810
            8   N1c N    24.2339  -17.8982
            9   C1a C    25.4470  -15.7986
            10  C8x C    19.3930  -17.8865
            11  C1b C    25.4412  -18.5864
            12  C1a C    23.0207  -18.5923
            13  C3b C    26.6543  -17.8865
            14  C3a C    27.7969  -17.0782
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1 #Up
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   13  14 3
            14    7  10 2
///
ENTRY       C07246                      Compound
NAME        Sertraline
FORMULA     C17H17Cl2N
MASS        305.0738
REMARK      Same as: D02360
DBLINKS     CAS: 79617-96-2
            PubChem: 9455
            ChEBI: 9123
            PDB-CCD: SRE
            NIKKAJI: J33.072H
ATOM        20
            1   C8y C    23.6029  -16.1311
            2   C1y C    24.8135  -16.8412
            3   C8y C    23.6087  -14.7342
            4   C8x C    22.4039  -16.8355
            5   C8y C    24.8078  -18.2381
            6   C1x C    26.0300  -16.1428
            7   C1y C    24.8252  -14.0416
            8   C8x C    22.4039  -14.0357
            9   C8x C    21.1874  -16.1311
            10  C8x C    23.5970  -18.9249
            11  C8x C    26.0241  -18.9366
            12  C1x C    26.0357  -14.7401
            13  N1b N    24.8309  -12.6388
            14  C8x C    21.1874  -14.7342
            15  C8y C    23.5913  -20.3276
            16  C8x C    26.0183  -20.3392
            17  C1a C    26.0474  -11.9404
            18  C8y C    24.8019  -21.0319
            19  X   Cl   22.3748  -21.0260
            20  X   Cl   24.7961  -22.4346
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14   10  15 1
            15   11  16 2
            16   13  17 1
            17   15  18 2
            18   15  19 1
            19   18  20 1
            20    7  12 1
            21    9  14 2
            22   16  18 1
///
ENTRY       C07247                      Compound
NAME        Sibutramine
FORMULA     C17H26ClN
MASS        279.1754
REMARK      Same as: D08513
DBLINKS     CAS: 106650-56-0
            PubChem: 9456
            NIKKAJI: J247.963J
ATOM        19
            1   C1z C    23.5900  -16.7439
            2   C8y C    22.3853  -17.4423
            3   C1c C    24.8005  -17.4364
            4   C1x C    24.5794  -15.7429
            5   C1x C    22.5890  -15.7546
            6   C8x C    22.3853  -18.8448
            7   C8x C    21.1748  -16.7497
            8   C1b C    26.0052  -16.7380
            9   N1c N    24.8005  -18.8332
            10  C1x C    23.5784  -14.7536
            11  C8x C    21.1748  -19.5492
            12  C8x C    19.9642  -17.4423
            13  C1c C    27.2158  -17.4307
            14  C1a C    23.5843  -19.5432
            15  C1a C    26.0111  -19.5375
            16  C8y C    19.9642  -18.8448
            17  C1a C    28.4263  -16.7323
            18  C1a C    27.2216  -18.8275
            19  X   Cl   18.7537  -19.5492
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 1
            15   11  16 1
            16   13  17 1
            17   13  18 1
            18   16  19 1
            19    5  10 1
            20   12  16 2
///
ENTRY       C07248            Obsolete  Compound
NAME        Transferred to D00431
///
ENTRY       C07249            Obsolete  Compound
NAME        Transferred to D00432
///
ENTRY       C07250                      Compound
NAME        Nafcillin
FORMULA     C21H22N2O5S
MASS        414.1249
REMARK      Same as: D08242
DBLINKS     CAS: 147-52-4
            PubChem: 9459
            ChEBI: 7447
            PDB-CCD: NFN
            NIKKAJI: J10.134F
ATOM        29
            1   C1y C    30.8623  -17.4089
            2   C5x C    30.8623  -18.8057
            3   N1y N    32.2590  -18.8057
            4   C1y C    32.2590  -17.4089
            5   C1y C    33.5860  -19.2246
            6   C1z C    34.4240  -18.1072
            7   S2x S    33.5860  -16.9899
            8   C1a C    35.4017  -19.0850
            9   C1a C    35.4017  -17.1296
            10  C6a C    34.0748  -20.6215
            11  O6a O    35.4715  -20.6215
            12  O6a O    33.2368  -21.7389
            13  N1b N    29.6751  -16.7106
            14  C5a C    28.4878  -17.4089
            15  O5x O    29.6751  -19.5041
            16  O5a O    28.4878  -18.8057
            17  C8y C    27.2308  -16.7106
            18  C8y C    27.2308  -15.3139
            19  C8x C    26.0124  -14.6105
            20  C8x C    24.7941  -15.3139
            21  C8y C    24.7941  -16.7106
            22  C8y C    26.0124  -17.4140
            23  C8x C    23.5758  -17.4140
            24  C8x C    23.5758  -18.8208
            25  C8x C    24.7941  -19.5242
            26  C8x C    26.0124  -18.8208
            27  O2a O    28.4306  -14.6209
            28  C1b C    28.4306  -13.2141
            29  C1a C    29.6317  -12.5202
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   17  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   22  26 1
            30   18  27 1
            31   27  28 1
            32   28  29 1
///
ENTRY       C07251                      Compound
NAME        Nalbuphine
FORMULA     C21H27NO4
MASS        357.194
REMARK      Same as: D08246
DBLINKS     CAS: 20594-83-6
            PubChem: 9460
            ChEBI: 7454
            NIKKAJI: J14.212C
ATOM        26
            1   C1z C    29.4000  -17.3600
            2   C8y C    29.4000  -16.0300
            3   C1z C    30.5900  -18.0600
            4   C1y C    28.2800  -17.9900
            5   C1x C    30.5900  -16.7300
            6   C8y C    28.2800  -15.4000
            7   C8y C    30.5900  -15.4000
            8   C1y C    31.7100  -17.3600
            9   C1x C    30.5900  -19.3200
            10  O2x O    27.0200  -16.6600
            11  C1y C    28.2800  -19.3200
            12  C1x C    32.8300  -16.7300
            13  C8y C    28.2800  -14.0700
            14  C1x C    31.7100  -16.1000
            15  C8x C    30.5900  -14.0700
            16  N1y N    32.8300  -18.0600
            17  C1x C    29.4000  -20.0200
            18  O1a O    27.2300  -20.0200
            19  C8x C    29.4700  -13.4400
            20  O1a O    27.2300  -13.4400
            21  O1a O    31.8500  -18.9700
            22  C1b C    34.2300  -18.0600
            23  C1y C    34.9300  -19.2500
            24  C1x C    34.5800  -20.5800
            25  C1x C    35.9100  -20.9300
            26  C1x C    36.2600  -19.6000
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25    3  21 1 #Up
            26   16  22 1
            27   22  23 1
            28   23  24 1
            29   24  25 1
            30   25  26 1
            31   23  26 1
///
ENTRY       C07252                      Compound
NAME        Naloxone
FORMULA     C19H21NO4
MASS        327.1471
REMARK      Same as: D08249
DBLINKS     CAS: 465-65-6
            PubChem: 9461
            ChEBI: 7459
            NIKKAJI: J5.894G
ATOM        24
            1   C1z C    29.4700  -17.8500
            2   C8y C    29.4700  -16.5200
            3   C1z C    30.6600  -18.4800
            4   C1y C    28.3500  -18.4100
            5   C1x C    30.6600  -17.2200
            6   C8y C    28.3500  -15.8900
            7   C8y C    30.6600  -15.8900
            8   C1y C    31.7800  -17.8500
            9   C1x C    30.6600  -19.7400
            10  O2x O    27.0200  -17.1500
            11  C5x C    28.3500  -19.7400
            12  C1x C    32.9000  -17.2200
            13  C8y C    28.3500  -14.5600
            14  C1x C    31.7800  -16.5900
            15  C8x C    30.6600  -14.5600
            16  N1y N    32.9000  -18.4800
            17  C1x C    29.4700  -20.4400
            18  O5x O    27.2300  -20.4400
            19  C8x C    29.5400  -13.9300
            20  O1a O    27.2300  -13.9300
            21  O1a O    31.9200  -19.3900
            22  C1b C    34.3000  -18.4800
            23  C2b C    35.0000  -19.7400
            24  C2a C    36.4000  -19.7400
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25    3  21 1 #Up
            26   16  22 1
            27   22  23 1
            28   23  24 2
///
ENTRY       C07253                      Compound
NAME        Naltrexone
FORMULA     C20H23NO4
MASS        341.1627
REMARK      Same as: D05113
DBLINKS     CAS: 16590-41-3
            PubChem: 9462
            ChEBI: 121459
            NIKKAJI: J9.044A
ATOM        25
            1   C1z C    29.4000  -17.5000
            2   C8y C    29.4000  -16.1700
            3   C1z C    30.5900  -18.2000
            4   C1y C    28.2800  -18.1300
            5   C1x C    30.5900  -16.8700
            6   C8y C    28.2800  -15.5400
            7   C8y C    30.5900  -15.5400
            8   C1y C    31.7100  -17.5000
            9   C1x C    30.5900  -19.4600
            10  O2x O    27.0200  -16.8000
            11  C5x C    28.2800  -19.4600
            12  C1x C    32.8300  -16.8700
            13  C8y C    28.2800  -14.2100
            14  C1x C    31.7100  -16.2400
            15  C8x C    30.5900  -14.2100
            16  N1y N    32.8300  -18.2000
            17  C1x C    29.4000  -20.1600
            18  C8x C    29.4700  -13.5800
            19  O1a O    27.2300  -13.5800
            20  O1a O    31.8500  -19.1100
            21  C1b C    34.2300  -18.2000
            22  C1y C    34.9300  -19.3900
            23  C1x C    34.9300  -20.7900
            24  C1x C    36.1200  -20.0900
            25  O5x O    27.0900  -20.1600
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   13  18 2
            18   13  19 1
            19    6  10 1
            20    8  14 1
            21   11  17 1
            22   12  16 1
            23   15  18 1
            24    3  20 1 #Up
            25   16  21 1
            26   21  22 1
            27   22  23 1
            28   22  24 1
            29   23  24 1
            30   11  25 2
///
ENTRY       C07254                      Compound
NAME        Nandrolone
FORMULA     C18H26O2
MASS        274.1933
REMARK      Same as: D08250
DBLINKS     CAS: 434-22-0
            PubChem: 9463
            ChEBI: 7466
            NIKKAJI: J5.731B
ATOM        20
            1   C1y C    27.4712  -17.4882
            2   C1y C    26.2333  -18.1539
            3   C1z C    27.4187  -16.1394
            4   C1x C    29.7196  -17.5175
            5   C1y C    25.0712  -17.4708
            6   C1x C    26.2333  -19.5029
            7   C1x C    26.2509  -15.4620
            8   C1y C    28.5807  -15.4853
            9   C1a C    27.3719  -14.7963
            10  C1x C    29.7370  -16.1685
            11  C1y C    23.8975  -18.1422
            12  C1x C    25.0829  -16.1277
            13  C1x C    25.0595  -20.1744
            14  O1a O    28.6742  -13.8501
            15  C2y C    23.8917  -19.4912
            16  C1x C    22.7296  -17.4648
            17  C2x C    22.7296  -20.1686
            18  C1x C    21.5559  -18.1422
            19  C5x C    21.5559  -19.4912
            20  O5x O    20.3996  -20.1686
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   19  20 2
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
///
ENTRY       C07255                      Compound
NAME        Nedocromil
FORMULA     C19H17NO7
MASS        371.1005
REMARK      Same as: D05129
DBLINKS     CAS: 69049-73-6
            PubChem: 9464
            ChEBI: 7492
            NIKKAJI: J32.507D
ATOM        27
            1   C8y C    26.3186  -17.3950
            2   C8y C    25.1067  -18.1000
            3   C8y C    26.3302  -15.9968
            4   N4y N    27.5245  -18.1115
            5   C8y C    23.9708  -17.3893
            6   C1b C    25.1067  -19.4981
            7   C8x C    25.1243  -15.2977
            8   C8y C    27.5478  -15.3153
            9   C8y C    28.7421  -17.4183
            10  C1b C    27.5129  -19.5097
            11  C8y C    23.9067  -15.9911
            12  O2x O    22.6949  -18.0941
            13  C1b C    23.8892  -20.1972
            14  C8x C    28.7536  -16.0201
            15  O5x O    27.5652  -13.9171
            16  C6a C    29.9421  -18.1348
            17  C1a C    28.7188  -20.2205
            18  C8y C    22.6949  -15.2920
            19  C8y C    21.4775  -17.3893
            20  C1a C    22.6775  -19.4923
            21  O6a O    31.1655  -17.4417
            22  O6a O    29.9305  -19.5330
            23  C8x C    21.4775  -15.9911
            24  O5x O    22.6949  -13.8938
            25  C6a C    20.2715  -18.0941
            26  O6a O    19.0539  -17.3893
            27  O6a O    20.2715  -19.4981
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1
            14    8  15 2
            15    9  16 1
            16   10  17 1
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   16  21 1
            21   16  22 2
            22   18  23 1
            23   18  24 2
            24   19  25 1
            25   25  26 1
            26   25  27 2
            27    7  11 2
            28    9  14 2
            29   19  23 2
///
ENTRY       C07256                      Compound
NAME        Nefazodone
FORMULA     C25H32ClN5O2
MASS        469.2245
REMARK      Same as: D08257
DBLINKS     CAS: 83366-66-9
            PubChem: 9465
            ChEBI: 7494
            NIKKAJI: J33.097C
ATOM        33
            1   N4y N    22.2750  -18.7763
            2   C8y C    22.6772  -17.4303
            3   C8y C    23.4405  -19.5862
            4   C1b C    21.0573  -19.4815
            5   N5x N    24.0931  -17.4594
            6   C1b C    21.8147  -16.3174
            7   N4y N    24.5535  -18.7239
            8   O5x O    23.4755  -20.9907
            9   C1b C    19.8395  -18.7822
            10  C1a C    22.3567  -15.0120
            11  C1b C    25.6547  -19.4406
            12  O2a O    18.6216  -19.4872
            13  C1b C    26.7911  -18.7297
            14  C8y C    17.3978  -18.7822
            15  C1b C    27.9331  -19.4406
            16  C8x C    16.1800  -19.4872
            17  C8x C    17.3978  -17.3720
            18  N1y N    29.0577  -18.7006
            19  C8x C    14.9623  -18.7822
            20  C8x C    16.1800  -16.6728
            21  C1x C    29.0577  -17.2963
            22  C1x C    30.2699  -19.4058
            23  C8x C    14.9623  -17.3720
            24  C1x C    30.2699  -16.5912
            25  C1x C    31.4877  -18.7006
            26  N1y N    31.4877  -17.2963
            27  C8y C    32.7113  -16.5912
            28  C8x C    32.7113  -15.1810
            29  C8x C    33.9350  -17.2963
            30  C8y C    33.9350  -14.4760
            31  C8x C    35.1471  -16.5912
            32  C8x C    35.1471  -15.1810
            33  X   Cl   33.9350  -13.0717
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   21  24 1
            24   22  25 1
            25   24  26 1
            26   26  27 1
            27   27  28 2
            28   27  29 1
            29   28  30 1
            30   29  31 2
            31   30  32 2
            32   30  33 1
            33    5   7 1
            34   20  23 1
            35   25  26 1
            36   31  32 1
///
ENTRY       C07257                      Compound
NAME        Nelfinavir
FORMULA     C32H45N3O4S
MASS        567.3131
REMARK      Same as: D08259
DBLINKS     CAS: 159989-64-7
            PubChem: 9466
            PDB-CCD: 1UN
            NIKKAJI: J709.859F
ATOM        40
            1   O1a O    15.3410  -21.1623
            2   C8y C    16.5546  -21.8631
            3   C8y C    17.7683  -21.1623
            4   C8y C    18.9819  -21.8631
            5   C5a C    20.1956  -21.1623
            6   N1b N    21.4093  -21.8631
            7   C1c C    22.6229  -21.1623
            8   C1c C    23.8365  -21.8631
            9   C1b C    25.0502  -21.1623
            10  N1y N    26.2638  -21.8631
            11  C1y C    27.4776  -21.1623
            12  C1x C    28.6912  -21.8631
            13  C8x C    16.5546  -23.2645
            14  C8x C    17.7683  -23.9651
            15  C8x C    18.9819  -23.2645
            16  O5a O    20.1956  -19.7610
            17  C1b C    22.6229  -19.7609
            18  S2a S    23.8406  -19.0579
            19  C8y C    23.8406  -17.6590
            20  C8x C    25.0384  -16.9674
            21  C8x C    25.0383  -15.5659
            22  C8x C    23.8246  -14.8653
            23  C8x C    22.6268  -15.5570
            24  C8x C    22.6269  -16.9585
            25  O1a O    23.8365  -23.2644
            26  C5a C    27.4776  -19.7610
            27  O5a O    26.2531  -19.0540
            28  N1b N    28.6804  -19.0665
            29  C1d C    29.8718  -19.7544
            30  C1a C    31.0854  -20.4551
            31  C1a C    30.5724  -18.5408
            32  C1a C    29.1710  -20.9681
            33  C1x C    26.2638  -23.2645
            34  C1y C    27.4776  -23.9651
            35  C1y C    28.6912  -23.2645
            36  C1x C    27.4776  -25.3665
            37  C1x C    28.6912  -26.0672
            38  C1x C    29.9048  -25.3665
            39  C1x C    29.9048  -23.9651
            40  C1a C    17.7683  -19.7611
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    2  13 2
            13   13  14 1
            14   14  15 2
            15   15   4 1
            16    5  16 2
            17    7  17 1 #Up
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26    8  25 1 #Up
            27   11  26 1 #Down
            28   26  27 2
            29   26  28 1
            30   28  29 1
            31   29  30 1
            32   29  31 1
            33   29  32 1
            34   10  33 1
            35   33  34 1
            36   34  35 1
            37   12  35 1
            38   34  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   35  39 1
            43    3  40 1
///
ENTRY       C07258                      Compound
NAME        Neostigmine
FORMULA     C12H19N2O2
MASS        223.1447
REMARK      Same as: D08261
COMMENT     reversible cholinesterase inhibitors
DBLINKS     CAS: 59-99-4
            PubChem: 9467
            NIKKAJI: J4.797J
ATOM        16
            1   C8y C    31.8354  -17.1460
            2   C8x C    33.0295  -16.4546
            3   C8x C    31.8411  -18.5227
            4   O7a O    30.6472  -16.4603
            5   C8y C    34.2177  -17.1460
            6   C8x C    33.0295  -19.2083
            7   C7a C    29.4588  -17.1516
            8   C8x C    34.2177  -18.5171
            9   N1d N    35.4117  -16.4546 #+
            10  N1c N    28.2647  -16.4660
            11  O6a O    29.4588  -18.5285
            12  C1a C    37.0453  -15.5522
            13  C1a C    34.7604  -15.4148
            14  C1a C    36.2172  -17.6372
            15  C1a C    27.0821  -17.1574
            16  C1a C    28.2647  -15.0892
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16    6   8 1
///
ENTRY       C07259                      Compound
NAME        Sildenafil
FORMULA     C22H30N6O4S
MASS        474.2049
REMARK      Same as: D08514
DBLINKS     CAS: 139755-83-2
            PubChem: 9468
            ChEBI: 9139
            PDB-CCD: VIA
            NIKKAJI: J897.167F
ATOM        33
            1   C8y C    24.2608  -17.9141
            2   C8y C    25.4739  -17.2084
            3   C8y C    24.2608  -19.3198
            4   C8x C    23.0475  -17.2200
            5   N5x N    26.6813  -17.9083
            6   N4x N    25.4623  -15.8085
            7   C8x C    23.0475  -20.0196
            8   O2a O    25.4623  -20.0139
            9   C8y C    21.8401  -17.9141
            10  C8y C    27.9004  -17.2141
            11  C8y C    26.6813  -15.1086
            12  C8x C    21.8344  -19.3139
            13  C1b C    26.6696  -19.3139
            14  S4a S    20.6328  -17.2141
            15  C8y C    27.9644  -15.8143
            16  C8y C    29.2302  -17.6399
            17  C1a C    27.8711  -20.0139
            18  N1y N    19.4255  -17.9083
            19  O3c O    21.6243  -16.2168
            20  O3c O    19.6296  -16.2168
            21  N4y N    29.2244  -15.3711
            22  N5x N    30.0585  -16.5025
            23  C1b C    29.6559  -18.9640
            24  C1x C    19.4255  -19.3082
            25  C1x C    18.2123  -17.2025
            26  C1a C    29.6619  -14.0353
            27  C1b C    31.0150  -19.2498
            28  C1x C    18.2123  -20.0081
            29  C1x C    16.9992  -17.9083
            30  C1a C    31.4465  -20.5797
            31  N1y N    16.9992  -19.3082
            32  C1a C    15.7918  -20.0139
            33  O5x O    26.6684  -13.7200
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   14  20 2
            20   15  21 1
            21   16  22 2
            22   16  23 1
            23   18  24 1
            24   18  25 1
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1
            31   31  32 1
            32    9  12 2
            33   11  15 1
            34   21  22 1
            35   29  31 1
            36   11  33 2
///
ENTRY       C07260            Obsolete  Compound
NAME        Transferred to D00433
///
ENTRY       C07261                      Compound
NAME        Simethicone
FORMULA     C8H24O2Si3
MASS        236.1084
DBLINKS     PubChem: 9470
            NIKKAJI: J99.786B
ATOM        13
            1   O2a O    -0.8241    0.0000
            2   Z   Si    0.0034    0.0000
            3   Z   Si   -1.6483    0.0000
            4   O2a O     0.8276    0.0000
            5   C1a C    -0.0034    0.8241
            6   C1a C    -0.0034   -0.8241
            7   C1a C    -2.4724    0.0034
            8   C1a C    -1.6517    0.8241
            9   C1a C    -1.6517   -0.8241
            10  Z   Si    1.6517    0.0000
            11  C1a C     1.6483    0.8241
            12  C1a C     2.4759    0.0000
            13  C1a C     1.6483   -0.8241
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 1
///
ENTRY       C07262            Obsolete  Compound
NAME        Transferred to D00434
///
ENTRY       C07263                      Compound
NAME        Nevirapine
FORMULA     C15H14N4O
MASS        266.1168
REMARK      Same as: D00435
DBLINKS     CAS: 129618-40-2
            PubChem: 9472
            PDB-CCD: NVP
            NIKKAJI: J420.601K
ATOM        20
            1   C5x C    31.3600  -19.3200
            2   C8y C    30.5200  -18.2000
            3   C8y C    30.8700  -16.8700
            4   N1y N    32.1300  -16.3100
            5   N1x N    32.7600  -19.3200
            6   C8y C    33.3900  -16.9400
            7   C8y C    33.6700  -18.2700
            8   N5x N    29.8200  -15.8900
            9   C8x C    28.4900  -16.3100
            10  C8x C    28.1400  -17.6400
            11  C8x C    29.1900  -18.6200
            12  C8y C    35.0000  -18.6900
            13  C8x C    36.0500  -17.7800
            14  C8x C    35.7700  -16.3800
            15  N5x N    34.4400  -15.9600
            16  O5x O    30.7300  -20.5800
            17  C1y C    32.1300  -14.9100
            18  C1a C    35.2800  -20.0900
            19  C1x C    32.8300  -13.7200
            20  C1x C    31.4300  -13.7200
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    1  16 2
            19    4  17 1
            20   12  18 1
            21   19  20 1
            22   20  17 1
            23   17  19 1
///
ENTRY       C07264                      Compound
NAME        Nicardipine
FORMULA     C26H29N3O6
MASS        479.2056
REMARK      Same as: D08270
DBLINKS     CAS: 55985-32-5
            PubChem: 9473
            NIKKAJI: J11.098A
ATOM        35
            1   C1y C    21.5145  -15.4877
            2   C8y C    21.5145  -16.8697
            3   C2y C    22.7040  -14.7996
            4   C2y C    20.3192  -14.7996
            5   C8x C    22.7157  -17.5578
            6   C8x C    20.3308  -17.5578
            7   C2y C    22.7040  -13.4177
            8   C7a C    23.9053  -15.4877
            9   C2y C    20.3192  -13.4177
            10  C7a C    19.1238  -15.4936
            11  C8y C    22.7216  -18.9340
            12  C8x C    20.3308  -18.9397
            13  N1x N    21.5145  -12.7297
            14  C1a C    23.9053  -12.7297
            15  O7a O    25.1007  -14.7996
            16  O6a O    23.9053  -16.8697
            17  C1a C    19.1238  -12.7297
            18  O7a O    17.9225  -14.7996
            19  O6a O    19.1238  -16.8697
            20  C8x C    21.5262  -19.6278
            21  N2b N    23.9227  -19.6278 #+
            22  C1b C    26.2960  -15.4877
            23  C1a C    16.7271  -15.4936
            24  O3a O    25.4213  -18.6656
            25  O3a O    23.9518  -21.3188 #-
            26  C1b C    27.4972  -14.7939
            27  N1c N    28.6866  -15.4877
            28  C1b C    29.8820  -14.7939
            29  C1a C    28.6925  -16.8697
            30  C8y C    31.0774  -15.4819
            31  C8x C    31.0774  -16.8638
            32  C8x C    32.2786  -14.7939
            33  C8x C    32.2786  -17.5519
            34  C8x C    33.4740  -15.4819
            35  C8x C    33.4740  -16.8638
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   10  19 2
            19   11  20 1
            20   11  21 1
            21   15  22 1
            22   18  23 1
            23   21  24 2
            24   21  25 1
            25   22  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29   28  30 1
            30   30  31 2
            31   30  32 1
            32   31  33 1
            33   32  34 2
            34   33  35 2
            35    9  13 1
            36   12  20 2
            37   34  35 1
///
ENTRY       C07265            Obsolete  Compound
NAME        Transferred to D00436
///
ENTRY       C07266                      Compound
NAME        Nifedipine
FORMULA     C17H18N2O6
MASS        346.1165
REMARK      Same as: D00437
DBLINKS     CAS: 21829-25-4
            PubChem: 9475
            ChEBI: 7565
            NIKKAJI: J3.467C
ATOM        25
            1   C1y C    25.0718  -15.8137
            2   C8y C    25.0602  -18.1895
            3   C2y C    23.9336  -15.1657
            4   C2y C    26.2101  -15.1657
            5   C8y C    23.9161  -18.8492
            6   C8x C    26.1927  -18.8492
            7   C2y C    23.9336  -13.8522
            8   C7a C    22.8010  -15.8137
            9   C2y C    26.2101  -13.8522
            10  C7a C    27.3427  -15.8137
            11  C8x C    23.9161  -20.1509
            12  N2b N    22.7953  -18.1895 #+
            13  C8x C    26.1927  -20.1509
            14  N1x N    25.0718  -13.1984
            15  C1a C    22.8010  -13.1984
            16  O7a O    21.6687  -15.1657
            17  O6a O    22.8070  -17.0279
            18  C1a C    27.3427  -13.1984
            19  O7a O    28.4693  -15.1657
            20  O6a O    27.3427  -17.1271
            21  C8x C    25.0602  -20.8163
            22  O3a O    24.2896  -17.2029
            23  O3a O    20.9448  -19.4212 #-
            24  C1a C    20.5362  -15.8137
            25  C1a C    29.6018  -15.8137
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 1
            19   10  20 2
            20   11  21 1
            21   12  22 2
            22   12  23 1
            23   16  24 1
            24   19  25 1
            25    9  14 1
            26   13  21 2
///
ENTRY       C07267                      Compound
NAME        Nimodipine
FORMULA     C21H26N2O7
MASS        418.174
REMARK      Same as: D00438
DBLINKS     CAS: 66085-59-4
            PubChem: 9476
            NIKKAJI: J19.052G
ATOM        30
            1   C1y C    26.2694  -15.6084
            2   C8y C    26.2694  -17.0125
            3   C2y C    25.0525  -14.9064
            4   C2y C    27.4745  -14.9064
            5   C8x C    25.0525  -17.7086
            6   C8x C    27.4804  -17.7086
            7   C2y C    25.0525  -13.5141
            8   C7a C    23.8415  -15.6084
            9   C2y C    27.4745  -13.5141
            10  C7a C    28.6913  -15.6084
            11  C8y C    25.0525  -19.1127
            12  C8x C    27.4804  -19.1127
            13  N1x N    26.2694  -12.8120
            14  C1a C    23.8415  -12.8120
            15  O7a O    22.6305  -14.9064
            16  O6a O    23.8415  -17.0125
            17  C1a C    28.6913  -12.8120
            18  O7a O    29.9022  -14.9064
            19  O6a O    28.6913  -17.0066
            20  C8x C    26.2694  -19.8087
            21  N2b N    23.8475  -19.8147 #+
            22  C1b C    21.4195  -15.6084
            23  C1c C    31.1132  -15.6084
            24  O3a O    22.6305  -19.1127
            25  O3a O    23.8475  -21.2070 #-
            26  C1b C    20.2028  -14.9122
            27  C1a C    32.3242  -14.9064
            28  C1a C    31.0492  -17.0066
            29  O2a O    18.9918  -15.6142
            30  C1a C    17.7750  -14.9122
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   10  19 2
            19   11  20 1
            20   11  21 1
            21   15  22 1
            22   18  23 1
            23   21  24 2
            24   21  25 1
            25   22  26 1
            26   23  27 1
            27   23  28 1
            28   26  29 1
            29   29  30 1
            30    9  13 1
            31   12  20 2
///
ENTRY       C07268            Obsolete  Compound
NAME        Transferred to D00439
///
ENTRY       C07269                      Compound
NAME        Nitroprusside
FORMULA     C5FeN6O
MASS        215.9483
REMARK
DBLINKS     CAS: 15078-28-1
            PubChem: 9478
            ChEBI: 7596
            NIKKAJI: J404.460F
ATOM        13
            1   Z   Fe    0.0000    0.0379
            2   C3b C     0.6897    0.4655
            3   C3b C    -0.7276    0.5069
            4   C3b C     0.7241   -0.4345
            5   C3b C     0.0034    0.7586
            6   C3b C    -0.6897   -0.4000
            7   N2b N     0.0000   -0.8000
            8   N3a N     1.3793    0.8966
            9   N3a N    -1.4517    0.9793
            10  N3a N     1.4483   -0.9069
            11  N3a N     0.0069    1.4724
            12  N3a N    -1.3828   -0.8345
            13  O3a O     0.0034   -1.7448
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 3
            8     3   9 3
            9     4  10 3
            10    5  11 3
            11    6  12 3
            12    7  13 2
///
ENTRY       C07270                      Compound
NAME        Nizatidine
FORMULA     C12H21N5O2S2
MASS        331.1137
REMARK      Same as: D00440
DBLINKS     CAS: 76963-41-2
            PubChem: 9479
            NIKKAJI: J32.887A
ATOM        21
            1   C8y C    20.5374  -16.3329
            2   N5x N    20.9692  -17.6694
            3   S2x S    21.6753  -15.5101
            4   C1b C    19.3994  -15.6152
            5   C8y C    22.3756  -17.6694
            6   C8x C    22.8075  -16.3329
            7   N1c N    18.1505  -16.2630
            8   C1b C    23.5078  -18.4514
            9   C1a C    16.9658  -15.5101
            10  C1a C    18.1622  -17.6635
            11  S2a S    24.7273  -17.7452
            12  C1b C    25.9412  -18.4514
            13  C1b C    27.1492  -17.7452
            14  N1b N    28.3689  -18.4514
            15  C2c C    29.5826  -17.7452
            16  C2b C    30.8023  -18.4514
            17  N1b N    29.5826  -16.3446
            18  N2b N    32.0161  -17.7452 #+
            19  C1a C    28.3689  -15.6443
            20  O3a O    33.2300  -18.4514
            21  O3a O    32.0161  -16.3446 #-
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21    5   6 2
///
ENTRY       C07271                      Compound
NAME        Limonene-1,2-epoxide;
            Limonene oxide;
            (4R)-Limonene-1,2-epoxide
FORMULA     C10H16O
MASS        152.1201
REMARK
REACTION    R05784 R06398
PATHWAY     ko00903  Limonene and pinene degradation
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-       3.3.2.8
DBLINKS     CAS: 1195-92-2
            PubChem: 9480
            ChEBI: 35672
            LIPIDMAPS: LMPR0102090015
            PDB-CCD: LEO
            3DMET: B05244
            NIKKAJI: J27.205A
ATOM        11
            1   C1z C    28.8375  -15.2253
            2   C1y C    30.0448  -15.9185
            3   O2x O    29.8932  -14.7290
            4   C1x C    27.6186  -15.9185
            5   C1a C    28.8375  -13.7499
            6   C1x C    30.0448  -17.3237
            7   C1x C    27.6186  -17.3237
            8   C1y C    28.8375  -18.0242
            9   C2c C    28.8375  -19.4237
            10  C2a C    27.6243  -20.1228
            11  C1a C    30.0506  -20.1228
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 2
            10    9  11 1
            11    2   3 1
            12    7   8 1
///
ENTRY       C07272                      Compound
NAME        Maleimide;
            2,5-Pyrroledione
FORMULA     C4H3NO2
MASS        97.0164
REACTION    R05781
ENZYME      3.5.2.16
DBLINKS     CAS: 541-59-3
            PubChem: 9481
            ChEBI: 16072
            3DMET: B01084
            NIKKAJI: J6.395I
ATOM        7
            1   C5x C     0.6690   -0.0828
            2   N1x N     0.0000   -0.5655
            3   C2x C     0.4138    0.7034
            4   O5x O     1.4552   -0.3379
            5   C5x C    -0.6690   -0.0828
            6   C2x C    -0.4138    0.7034
            7   O5x O    -1.4552   -0.3379
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     5   6 1
///
ENTRY       C07273                      Compound
NAME        Succinimide;
            2,5-Pyrrolidinedione;
            Butanimide;
            2,5-Diketopyrrolidine
FORMULA     C4H5NO2
MASS        99.032
REMARK      Same as: D08532
DBLINKS     CAS: 123-56-8
            PubChem: 9482
            ChEBI: 9307
            NIKKAJI: J25.395B
ATOM        7
            1   C5x C     0.6690   -0.0828
            2   N1x N     0.0000   -0.5655
            3   C1x C     0.4138    0.7034
            4   O5x O     1.4552   -0.3379
            5   C5x C    -0.6690   -0.0828
            6   C1x C    -0.4138    0.7034
            7   O5x O    -1.4552   -0.3379
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     5   6 1
///
ENTRY       C07274                      Compound
NAME        Nortriptyline
FORMULA     C19H21N
MASS        263.1674
REMARK      Same as: D08288
DBLINKS     CAS: 72-69-5
            PubChem: 9483
            ChEBI: 7640
            NIKKAJI: J5.253A
ATOM        20
            1   C1x C    29.8900  -19.7400
            2   C8y C    28.9800  -18.6200
            3   C8y C    29.3300  -17.2200
            4   C2y C    30.5900  -16.6600
            5   C1x C    31.2900  -19.7400
            6   C8y C    31.8500  -17.2900
            7   C8y C    32.1300  -18.6200
            8   C8x C    28.3500  -16.2400
            9   C8x C    27.0200  -16.6600
            10  C8x C    26.6700  -17.9900
            11  C8x C    27.6500  -18.9700
            12  C8x C    33.4600  -19.1100
            13  C8x C    34.5100  -18.1300
            14  C8x C    34.2300  -16.8000
            15  C8x C    32.9000  -16.3800
            16  C2b C    30.5900  -15.2600
            17  C1b C    31.7800  -14.6300
            18  C1b C    32.9700  -15.3300
            19  N1b N    34.1600  -14.6300
            20  C1a C    35.4200  -15.3300
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
///
ENTRY       C07275                      Compound
NAME        Glutarimide;
            Piperidine-2,6-dione;
            2,6-Diketopiperidine
FORMULA     C5H7NO2
MASS        113.0477
DBLINKS     CAS: 1121-89-7
            PubChem: 9484
            ChEBI: 5435
            NIKKAJI: J137.949F
ATOM        8
            1   N1x N     0.0000   -0.6172
            2   C5x C    -0.7138   -0.2069
            3   C5x C     0.7138   -0.2069
            4   C1x C    -0.7138    0.6172
            5   O5x O    -1.4276   -0.6207
            6   C1x C     0.7138    0.6172
            7   O5x O     1.4276   -0.6172
            8   C1x C     0.0000    1.0310
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   8 1
///
ENTRY       C07276                      Compound
NAME        Limonene-1,2-diol;
            (1S,2S,4R)-Limonene-1,2-diol;
            (1S,2S,4R)-Menth-8-ene-1,2-diol
FORMULA     C10H18O2
MASS        170.1307
REMARK
REACTION    R05784 R06399
PATHWAY     ko00903  Limonene and pinene degradation
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.1.99.-        3.3.2.8
DBLINKS     PubChem: 9485
            ChEBI: 17219 18515
            LIPIDMAPS: LMPR0102090016
            3DMET: B02112
            NIKKAJI: J490.629B
ATOM        12
            1   C1z C    28.2303  -14.9957
            2   C1y C    29.4322  -15.6958
            3   C1x C    27.0097  -15.6958
            4   C1a C    27.2307  -14.0123
            5   O1a O    29.2044  -14.0040
            6   C1x C    29.4322  -17.0971
            7   C1x C    27.0097  -17.0971
            8   C1y C    28.2303  -17.8044
            9   C2c C    28.2303  -19.2060
            10  C2a C    27.0157  -19.9062
            11  C1a C    29.4381  -19.9062
            12  O1a O    30.6496  -15.0002
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 2
            10    9  11 1
            11    7   8 1
            12    2  12 1 #Up
///
ENTRY       C07277                      Compound
NAME        dTDP-D-fucose
FORMULA     C16H26N2O15P2
MASS        548.0808
REACTION    R05687
PATHWAY     ko00523  Polyketide sugar unit biosynthesis
ENZYME      1.1.1.266
DBLINKS     PubChem: 9486
            ChEBI: 17510
            3DMET: B05245
            NIKKAJI: J2.663.700G
ATOM        35
            1   C1y C    28.3097  -16.9104
            2   N4y N    28.6757  -15.2020
            3   O2x O    27.1766  -16.0911
            4   C1x C    27.8739  -18.2353
            5   C8y C    27.4671  -14.5046
            6   C8x C    29.8728  -14.5046
            7   C1y C    26.0492  -16.9104
            8   C1y C    26.4850  -18.2353
            9   N4x N    27.4671  -13.1159
            10  O5x O    26.2642  -15.2020
            11  C8y C    29.8728  -13.1159
            12  C1b C    24.7302  -16.4862
            13  O1a O    25.6657  -19.3626
            14  C8y C    28.6757  -12.4186
            15  C1a C    31.0757  -12.4243
            16  O2b O    23.5157  -17.1660
            17  O5x O    28.6757  -11.0298
            18  P1b P    22.1211  -17.1660
            19  O2c O    20.7322  -17.1660
            20  O1c O    22.1152  -15.7773
            21  O1c O    22.1152  -18.5549
            22  P1b P    19.3435  -17.1660
            23  O2b O    17.9547  -17.1660
            24  O1c O    19.3377  -15.7773
            25  O1c O    19.3377  -18.5549
            26  C1y C    16.7518  -17.8633
            27  C1y C    16.7518  -19.2522
            28  O2x O    15.5490  -17.1660
            29  C1y C    15.5490  -19.9496
            30  O1a O    17.9547  -19.9496
            31  C1y C    14.3461  -17.8633
            32  C1y C    14.3461  -19.2522
            33  O1a O    15.5547  -21.3383
            34  C1a C    13.1432  -17.1660
            35  O1a O    13.1432  -19.9496
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1 #Up
            35    7   8 1
            36   11  14 1
            37   31  32 1
///
ENTRY       C07278                      Compound
NAME        beta-D-Galactosyl-(1->3)-N-acetyl-D-galactosamine;
            beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-galactosamine
FORMULA     C14H25NO11
MASS        383.1428
REMARK      Same as: G10607
REACTION    R04527
ENZYME      3.2.1.97
DBLINKS     CAS: 20972-29-6
            PubChem: 9487
            NIKKAJI: J552.827E J750.838G
ATOM        26
            1   C1y C    38.0323  -21.3390
            2   C1y C    39.2445  -20.6338
            3   O2a O    38.0323  -22.7376
            4   C1y C    36.8203  -20.6338
            5   C1y C    39.2445  -19.2354
            6   N1b N    40.4565  -21.3390
            7   C1y C    36.8203  -23.4310
            8   C1y C    36.8203  -19.2354
            9   O1a O    35.6081  -21.3390
            10  O2x O    38.0323  -18.5302
            11  O1a O    40.4565  -18.5302
            12  C5a C    41.6628  -20.6397
            13  O2x O    35.6081  -22.7317
            14  C1y C    36.8203  -24.8295
            15  C1b C    35.6081  -18.5302
            16  C1a C    42.8748  -21.3390
            17  O5a O    41.6685  -19.2471
            18  C1y C    34.4019  -23.4310
            19  C1y C    35.6081  -25.5346
            20  O1a O    38.0323  -25.5346
            21  O1a O    34.3902  -19.2295
            22  C1y C    34.4019  -24.8295
            23  C1b C    33.1841  -22.7317
            24  O1a O    35.6141  -26.9332
            25  O1a O    33.1841  -25.5346
            26  O1a O    31.9719  -23.4252
BOND        27
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1 #Either
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1 #Up
            24   22  25 1 #Up
            25   23  26 1
            26    8  10 1
            27   19  22 1
///
ENTRY       C07279                      Compound
NAME        2-Aminoethylarsonate
FORMULA     C2H8AsNO3
MASS        168.972
DBLINKS     PubChem: 9488
            NIKKAJI: J1.192.368B
ATOM        7
            1   C1b C     0.2862   -0.0621
            2   Z   As   -0.5448   -0.0621
            3   C1b C     1.0000    0.3552
            4   O1a O    -1.3724   -0.0621
            5   O1a O    -0.5448    0.7759
            6   O0  O    -0.5448   -0.8897
            7   N1a N     1.7207   -0.0621
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C07280                      Compound
NAME        Rhodanine;
            2-Thioxo-4-thiazolidinone
FORMULA     C3H3NOS2
MASS        132.9656
DBLINKS     CAS: 141-84-4
            PubChem: 9489
            NIKKAJI: J5.808D
ATOM        7
            1   C5x C    -0.6690    0.0828
            2   N1x N     0.0000    0.5690
            3   C1x C    -0.4138   -0.7034
            4   O5x O    -1.4552    0.3345
            5   C2y C     0.6690    0.0828
            6   S2x S     0.4138   -0.7034
            7   S0  S     1.4552    0.3345
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     5   6 1
///
ENTRY       C07281                      Compound
NAME        [eIF5A-precursor]-lysine;
            [enzyme]-lysine
FORMULA     C7H13N3O2R2
REACTION    R05329 R07479 R07480
ENZYME      2.5.1.46
DBLINKS     PubChem: 9490
ATOM        14
            1   C1c C    13.4383  -11.2880
            2   C5a C    12.7245  -11.7018
            3   N1b N    13.4383  -10.4639
            4   C1b C    14.1520  -11.7018
            5   N1b N    12.0072  -11.2880
            6   O5a O    12.7245  -12.5260
            7   C5a C    12.7245  -10.0501
            8   C1b C    14.8658  -11.2880
            9   R   R    11.2934  -11.7018
            10  O5a O    12.0072  -10.4639
            11  R   R    12.7245   -9.2260
            12  C1b C    15.5796  -11.7018
            13  C1b C    16.2969  -11.2880
            14  N1a N    17.0107  -11.7018
BOND        13
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 1
            12   12  13 1
            13   13  14 1
///
ENTRY       C07282                      Compound
NAME        [eIF5A-precursor]-deoxyhypusine;
            Protein N6-(4-Aminobutyl)-L-lysine
FORMULA     C11H22N4O2R2
REACTION    R04437 R05329 R07478
ENZYME      1.14.99.29      2.5.1.46
DBLINKS     PubChem: 9491
ATOM        19
            1   C1c C     7.0642   -9.1240
            2   C1b C     7.7788   -9.5385
            3   C5a C     6.3462   -9.5385
            4   N1b N     7.0642   -8.2922
            5   C1b C     8.4967   -9.1240
            6   N1b N     5.6283   -9.1240
            7   O5a O     6.3462  -10.3668
            8   C5a C     6.3428   -7.8819
            9   C1b C     9.2112   -9.5385
            10  R   R     4.9180   -9.5385
            11  O5a O     5.6249   -8.2922
            12  R   R     6.3428   -7.0501
            13  C1b C     9.9292   -9.1240
            14  N1b N    10.6471   -9.5385
            15  C1b C    11.3574   -9.1240
            16  C1b C    12.0754   -9.5385
            17  C1b C    12.7934   -9.1240
            18  C1b C    13.5079   -9.5385
            19  N1a N    14.2259   -9.1240
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
///
ENTRY       C07283                      Compound
NAME        (1->3)-beta-D-Galactopyranans;
            (1->3)-beta-D-Galactans
FORMULA     C12H22O10(C6H10O6)n
REMARK      Same as: G00830
DBLINKS     PubChem: 9492
ATOM        34
            1   C1y C     0.2655   -0.8276
            2   C1y C     0.9828   -0.4138
            3   O2a O     0.2586   -1.9172
            4   C1y C    -0.4517   -0.4138
            5   C1y C     0.9828    0.4172
            6   O1a O     1.7000   -0.8276
            7   C1y C    -0.7345   -2.5414
            8   C1y C    -0.4517    0.4172
            9   O1a O    -1.1690   -0.8310
            10  O2a O     1.6379    1.2862
            11  O2x O     0.2655    0.8276
            12  O2x O    -1.4517   -2.1241
            13  C1y C    -0.7345   -3.3724
            14  C1b C    -1.1690    0.8310
            15  C1y C     1.6552    2.4069
            16  C1y C    -2.1690   -2.5414
            17  C1y C    -1.4517   -3.7862
            18  O1a O    -0.0207   -3.7828
            19  O1a O    -1.8897    0.4172
            20  C1y C     0.9414    2.8241
            21  C1y C     2.3724    2.8241
            22  C1y C    -2.1690   -3.3724
            23  C1b C    -2.8862   -2.1241
            24  O1a O    -1.4517   -4.6172
            25  C1y C     0.9414    3.6552
            26  O1a O     0.2207    2.4069
            27  C1y C     2.3724    3.6552
            28  O1a O     3.0897    2.4138
            29  O1a O    -2.8862   -3.7862
            30  O1a O    -3.6034   -2.5414
            31  O2x O     1.6552    4.0724
            32  C1b C     0.2207    4.0724
            33  O1a O     3.0931    4.0690
            34  O1a O    -0.4966    3.6552
BOND        36
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1 #Up
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Up
            23   17  24 1 #Up
            24   20  25 1
            25   20  26 1 #Up
            26   21  27 1
            27   21  28 1 #Down
            28   22  29 1 #Up
            29   23  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   27  33 1 #Up
            33   32  34 1
            34    8  11 1
            35   17  22 1
            36   27  31 1
BRACKET     1     1.2000    2.0000    2.0517    2.0000
            1    -0.3690   -2.6207   -0.3690   -1.8000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   8   9  10  11  14  19
  REPEAT    1
///
ENTRY       C07285                      Compound
NAME        Arabino-galactose
FORMULA     C11H20O10
MASS        312.1056
REMARK      Same as: G12550
DBLINKS     PubChem: 9494
            NIKKAJI: J2.764.978E
ATOM        21
            1   C1y C    25.7117   -6.6123
            2   O2a O    25.7117   -8.0114
            3   C1y C    24.4942   -5.9099
            4   C1y C    26.9233   -5.9099
            5   C1y C    24.5000   -8.7021
            6   C1y C    24.4942   -4.5110
            7   O1a O    23.2826   -6.6123
            8   C1y C    26.9233   -4.5110
            9   O1a O    28.1350   -6.6066
            10  C1y C    24.5000  -10.1010
            11  O2x O    23.2943   -8.0055
            12  O2x O    25.7117   -3.8086
            13  C1b C    23.2826   -3.8086
            14  O1a O    28.1350   -3.8086
            15  C1y C    23.2943  -10.8035
            16  O1a O    25.7174  -10.8035
            17  C1x C    22.0767   -8.7021
            18  O1a O    22.0709   -4.5051
            19  C1y C    22.0767  -10.1010
            20  O1a O    23.2943  -12.2024
            21  O1a O    20.8650  -10.8035
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    8  14 1 #Either
            14   10  15 1
            15   10  16 1 #Down
            16   11  17 1
            17   13  18 1
            18   15  19 1
            19   15  20 1 #Up
            20   19  21 1 #Up
            21    8  12 1
            22   17  19 1
///
ENTRY       C07286                      Compound
NAME        [Arabino-galacto-(1->6)]-(1->3)-beta-D-galactans
FORMULA     (C29H48O23)n
DBLINKS     PubChem: 9495
ATOM        54
            1   C1y C     2.1828   -0.4379
            2   C1y C     2.9000   -0.0207
            3   O2a O     2.1966   -1.4345
            4   C1y C     1.4655   -0.0207
            5   C1y C     2.9000    0.8069
            6   O1a O     3.6172   -0.4379
            7   C1y C     1.2069   -2.0586
            8   C1y C     1.4655    0.8069
            9   O1a O     0.7483   -0.4379
            10  O2a O     3.5552    1.6793
            11  O2x O     2.1828    1.2207
            12  O2x O     0.4897   -1.6414
            13  C1y C     1.2069   -2.8862
            14  C1b C     0.7483    1.2207
            15  C1y C     3.5759    2.8000
            16  C1y C    -0.2241   -2.0586
            17  C1x C     0.4897   -3.3034
            18  O1a O     1.9241   -3.3000
            19  O2a O    -0.8069    1.2345
            20  C1y C     2.8586    3.2172
            21  C1y C     4.2897    3.2172
            22  C1y C    -0.2241   -2.8862
            23  C1b C    -0.9448   -1.6414
            24  Z   *     0.4931   -4.4276
            25  C1y C    -2.1034    0.9862
            26  C1y C     2.8586    4.0448
            27  O1a O     2.1414    2.8000
            28  C1x C     4.2897    4.0448
            29  O1a O     5.0069    2.8069
            30  O1a O    -0.9448   -3.3034
            31  O1a O    -1.6621   -2.0586
            32  C1y C    -2.1034    0.1621
            33  O2x O    -2.8172    1.4000
            34  O2x O     3.5759    4.4621
            35  C1b C     2.1414    4.4621
            36  Z   *     5.3517    4.4621
            37  C1y C    -2.8172   -0.2483
            38  O1a O    -1.3897   -0.2483
            39  C1y C    -3.5345    0.9862
            40  O1a O     1.4207    4.0483
            41  O2a O    -2.8172   -1.0759
            42  C1y C    -3.5345    0.1621
            43  C1b C    -4.2483    1.4000
            44  C1y C    -3.5310   -1.4828
            45  O1a O    -4.2483   -0.2517
            46  O1a O    -4.9621    0.9897
            47  C1y C    -3.5310   -2.3069
            48  O2x O    -4.2414   -1.0690
            49  C1y C    -4.2414   -2.7207
            50  O1a O    -2.8138   -2.7207
            51  C1x C    -4.9586   -1.4828
            52  C1y C    -4.9586   -2.3069
            53  O1a O    -4.2414   -3.5448
            54  O1a O    -5.6724   -2.7207
BOND        58
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1 #Up
            10    5  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Up
            14   15  10 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Up
            23   17  24 1
            24   25  19 1 #Either
            25   20  26 1
            26   20  27 1 #Up
            27   21  28 1
            28   21  29 1 #Down
            29   22  30 1 #Up
            30   23  31 1
            31   25  32 1
            32   25  33 1
            33   26  34 1
            34   26  35 1 #Up
            35   28  36 1
            36   32  37 1
            37   32  38 1 #Down
            38   33  39 1
            39   35  40 1
            40   37  41 1 #Up
            41   37  42 1
            42   39  43 1 #Up
            43   44  41 1 #Either
            44   42  45 1 #Up
            45   43  46 1
            46   44  47 1
            47   44  48 1
            48   47  49 1
            49   47  50 1 #Down
            50   48  51 1
            51   49  52 1
            52   49  53 1 #Up
            53   52  54 1 #Up
            54    8  11 1
            55   17  22 1
            56   28  34 1
            57   39  42 1
            58   51  52 1
BRACKET     1     4.6517    4.6793    4.6517    3.8483
            1     0.8724   -3.7000    0.0517   -3.7000
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  19  20  21  22  23  25  26  27  28  29  30  31  32  33
            1   34  35  37  38  39  40  41  42  43  44  45  46  47  48  49  50
            1   51  52  53  54
  REPEAT    1
///
ENTRY       C07287                      Compound
NAME        Sulcatone;
            6-Methylhept-5-en-2-one;
            6-Methyl-5-hepten-2-one
FORMULA     C8H14O
MASS        126.1045
REACTION    R05678
ENZYME      1.1.1.260
DBLINKS     CAS: 110-93-0
            PubChem: 9496
            ChEBI: 16310
            KNApSAcK: C00011400
            NIKKAJI: J58.156I
ATOM        9
            1   C2c C    -1.4345    0.0000
            2   C2b C    -0.7172    0.4172
            3   C1a C    -2.1483    0.4172
            4   C1a C    -1.4345   -0.8310
            5   C1b C     0.0000    0.0000
            6   C1b C     0.7172    0.4172
            7   C5a C     1.4345    0.0000
            8   C1a C     1.4345   -0.8310
            9   O5a O     2.1483    0.4103
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C07288                      Compound
NAME        Sulcatol;
            6-Methylhept-5-en-2-ol;
            6-Methyl-5-hepten-2-ol
FORMULA     C8H16O
MASS        128.1201
REACTION    R05678
ENZYME      1.1.1.260
DBLINKS     CAS: 4630-06-2
            PubChem: 9497
            ChEBI: 15833
            NIKKAJI: J252.781B
ATOM        9
            1   C2c C    -1.4345    0.0000
            2   C2b C    -0.7172    0.4172
            3   C1a C    -2.1483    0.4172
            4   C1a C    -1.4345   -0.8310
            5   C1b C     0.0000    0.0000
            6   C1b C     0.7172    0.4172
            7   C1c C     1.4345    0.0000
            8   C1a C     1.4345   -0.8310
            9   O1a O     2.1483    0.4103
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
///
ENTRY       C07289                      Compound
NAME        Crepenynate;
            (9Z)-Octadec-9-en-12-ynoate;
            (Z)-9-Octadecen-12-ynoic acid;
            Crepenynic acid
FORMULA     C18H30O2
MASS        278.2246
REACTION    R05740
PATHWAY     ko00591  Linoleic acid metabolism
            map01060  Biosynthesis of plant secondary metabolites
ENZYME      1.14.99.33
DBLINKS     CAS: 2277-31-8
            PubChem: 9498
            ChEBI: 14030 16423
            KNApSAcK: C00001278
            3DMET: B01085
            NIKKAJI: J13.791J
ATOM        20
            1   C1b C    17.8232  -15.1264
            2   C2b C    17.1056  -14.7159
            3   C2b C    16.2770  -14.7194
            4   C1b C    15.5637  -15.1333
            5   C1b C    14.8461  -14.7263
            6   C1b C    14.1328  -15.1367
            7   C1b C    13.4152  -14.7297
            8   C1b C    12.7018  -15.1402
            9   C1b C    11.9844  -14.7332
            10  C1b C    11.2710  -15.1436
            11  C6a C    10.5534  -14.7366
            12  O6a O     9.8401  -15.1471
            13  O6a O    10.5500  -13.9081
            14  C3b C    18.5403  -14.7151
            15  C3b C    19.2500  -14.2958
            16  C1b C    19.9625  -13.8833
            17  C1b C    20.6746  -14.2893
            18  C1b C    21.3829  -13.8726
            19  C1b C    22.0992  -14.2828
            20  C1a C    22.8076  -13.8661
BOND        19
            1     7   8 1
            2     8   9 1
            3     9  10 1
            4    10  11 1
            5    11  12 1
            6    11  13 2
            7     1  14 1
            8     1   2 1
            9    14  15 3
            10    2   3 2
            11   15  16 1
            12    3   4 1
            13   16  17 1
            14    4   5 1
            15   17  18 1
            16    5   6 1
            17   18  19 1
            18    6   7 1
            19   19  20 1
///
ENTRY       C07290                      Compound
NAME        7-O-Methylluteone
FORMULA     C21H20O6
MASS        368.126
REMARK
REACTION    R05741
ENZYME      1.14.99.34
DBLINKS     PubChem: 9499
            ChEBI: 27430
            KNApSAcK: C00019056
            3DMET: B01086
            NIKKAJI: J397.892C
ATOM        27
            1   C8y C    -0.1000    0.1517
            2   C8y C    -0.0897    0.9724
            3   C8y C     0.6034   -0.2690
            4   C8y C    -0.8207   -0.2552
            5   C8x C    -0.7966    1.3931
            6   O2x O     0.6276    1.3690
            7   C8y C     1.3172    0.1310
            8   O5x O     0.5897   -1.0931
            9   C8y C    -1.5276    0.1690
            10  O1a O    -0.8310   -1.0793
            11  C8y C    -1.5172    0.9931
            12  C8x C     1.3310    0.9483
            13  C8y C     2.0241   -0.2897
            14  C1b C    -2.2483   -0.2345
            15  O2a O    -2.2241    1.4172
            16  C8y C     2.7414    0.1241
            17  C8x C     2.0241   -1.1138
            18  C2b C    -2.9586    0.1897
            19  C1a C    -2.9448    1.0172
            20  C8x C     3.4517   -0.2897
            21  O1a O     2.7414    0.9483
            22  C8x C     2.7414   -1.5276
            23  C2c C    -3.6793   -0.2103
            24  C8y C     3.4517   -1.1138
            25  C1a C    -4.3862    0.2138
            26  C1a C    -3.6897   -1.0379
            27  O1a O     4.1655   -1.5276
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 2
            20   16  21 1
            21   17  22 1
            22   18  23 2
            23   20  24 1
            24   23  25 1
            25   23  26 1
            26   24  27 1
            27    7  12 2
            28    9  11 1
            29   22  24 2
///
ENTRY       C07291                      Compound
NAME        Dihydrofurano derivative
REACTION    R05741
ENZYME      1.14.99.34
DBLINKS     PubChem: 9500
///
ENTRY       C07292                      Compound
NAME        Glutaredoxin
REACTION    R05747
ENZYME      1.20.4.1
DBLINKS     PubChem: 9501
///
ENTRY       C07293                      Compound
NAME        Glutaredoxin disulfide
REACTION    R05747
ENZYME      1.20.4.1
DBLINKS     PubChem: 9502
///
ENTRY       C07294                      Compound
NAME        Methylarsonate;
            Methylarsonic acid
FORMULA     CH5AsO3
MASS        139.9455
REACTION    R05748 R05755
ENZYME      1.20.4.2        2.1.1.137
DBLINKS     CAS: 124-58-3
            PubChem: 9503
            ChEBI: 29852
            NIKKAJI: J3.259J
ATOM        5
            1   Z   As   28.8400  -16.9400
            2   C1a C    28.8342  -18.3356
            3   O1a O    30.5332  -16.9400
            4   O1a O    27.4444  -16.9400
            5   O0  O    28.8342  -15.5444
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
///
ENTRY       C07295                      Compound
NAME        Methylarsonite
FORMULA     CH5AsO2
MASS        123.9506
REACTION    R05748 R05756
ENZYME      1.20.4.2        2.1.1.137
DBLINKS     PubChem: 9504
            ChEBI: 17826
            NIKKAJI: J622.642F
ATOM        4
            1   Z   As   -0.0828    0.0448
            2   C1a C    -0.7966    0.4586
            3   O1a O     0.9621    0.5000
            4   O1a O    -0.0828   -1.0000
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       C07296                      Compound
NAME        4,8,12-Trimethyltridecanoyl-CoA
FORMULA     C37H66N7O17P3S
MASS        1005.3449
REACTION    R05330
ENZYME      2.3.1.154
DBLINKS     PubChem: 9505
            ChEBI: 15495
            NIKKAJI: J2.765.001E
ATOM        65
            1   N4y N    -0.8103    2.3310
            2   C1y C    -0.9931    1.1552
            3   C8y C    -1.6828    2.3310
            4   C8x C    -0.8034    2.8379
            5   O2x O    -1.4069    1.4552
            6   C1y C    -1.1448    0.6793
            7   C8y C    -1.6828    2.8379
            8   N5x N    -2.1241    2.0724
            9   N5x N    -1.2448    3.0931
            10  C1y C    -1.8207    1.1621
            11  C1y C    -1.6586    0.6793
            12  O1a O    -0.8483    0.2724
            13  C8y C    -2.1241    3.0862
            14  C8x C    -2.5621    2.3310
            15  C1b C    -2.2897    1.3103
            16  O2b O    -1.9172    0.3207
            17  N5x N    -2.5621    2.8379
            18  N1a N    -2.1241    3.5897
            19  O2b O    -2.9793    0.9862
            20  P1b P    -2.4517    0.3241
            21  P1b P    -3.7828    0.9759
            22  O1c O    -2.4138    0.8000
            23  O1c O    -2.9414    0.3138
            24  O1c O    -2.4448   -0.1069
            25  O2c O    -3.7828   -0.0897
            26  O1c O    -3.7897    1.4655
            27  O1c O    -4.2828    0.9862
            28  P1b P    -3.7759   -1.1138
            29  O2b O    -3.2138   -1.1138
            30  O1c O    -3.7862   -1.7103
            31  O1c O    -4.2414   -1.1172
            32  C1b C    -2.8207   -0.8552
            33  C1d C    -2.3828   -1.1069
            34  C1c C    -1.9483   -0.8552
            35  C1a C    -2.3931   -1.5000
            36  C1a C    -2.3897   -0.5138
            37  C5a C    -1.5138   -1.1069
            38  O1a O    -1.9483   -0.3517
            39  N1b N    -1.0793   -0.8552
            40  O5a O    -1.5138   -1.6069
            41  C1b C    -0.6414   -1.1069
            42  C1b C    -0.2034   -0.8552
            43  C5a C     0.2310   -1.1069
            44  N1b N     0.6655   -0.8552
            45  O5a O     0.2310   -1.6069
            46  C1b C     1.1000   -1.1069
            47  C1b C     1.5379   -0.8552
            48  S2a S     1.9724   -1.1069
            49  C5a C     2.4069   -0.8552
            50  C1b C     2.8414   -1.1035
            51  O5a O     2.4069   -0.3483
            52  C1b C     3.3103   -0.8310
            53  C1c C     3.7793   -1.1000
            54  C1b C     4.2448   -0.8310
            55  C1a C     3.7793   -1.6448
            56  C1b C     4.7138   -1.1000
            57  C1b C     5.1828   -0.8276
            58  C1c C     5.6517   -1.0966
            59  C1b C     6.1207   -0.8241
            60  C1a C     5.6517   -1.6379
            61  C1b C     6.5862   -1.0931
            62  C1b C     7.0552   -0.8207
            63  C1c C     7.5241   -1.0897
            64  C1a C     7.9931   -0.8207
            65  C1a C     7.5241   -1.6310
BOND        67
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   63  65 1
            65    7   9 1
            66   10  11 1
            67   14  17 1
///
ENTRY       C07297                      Compound
NAME        3-Oxopristanoyl-CoA
FORMULA     C40H70N7O18P3S
MASS        1061.3711
REACTION    R05330
ENZYME      2.3.1.154
DBLINKS     PubChem: 9506
            ChEBI: 15371
            NIKKAJI: J2.765.003A
ATOM        69
            1   N4y N    -1.1069    2.2172
            2   C1y C    -1.2759    1.1241
            3   C8y C    -1.9172    2.2172
            4   C8x C    -1.1000    2.6862
            5   C1y C    -1.4172    0.6828
            6   O2x O    -1.6621    1.4034
            7   C8y C    -1.9172    2.6862
            8   N5x N    -2.3276    1.9759
            9   N5x N    -1.5103    2.9241
            10  C1y C    -1.8931    0.6828
            11  O1a O    -1.1414    0.3069
            12  C1y C    -2.0448    1.1310
            13  C8y C    -2.3276    2.9207
            14  C8x C    -2.7310    2.2172
            15  O2b O    -2.1345    0.3517
            16  C1b C    -2.4828    1.2655
            17  N5x N    -2.7310    2.6862
            18  N1a N    -2.3276    3.3862
            19  P1b P    -2.6310    0.3517
            20  O2b O    -3.1207    0.9655
            21  O1c O    -2.6586    0.8379
            22  O1c O    -3.0862    0.3414
            23  O1c O    -2.6241   -0.0483
            24  P1b P    -3.8655    0.9586
            25  O2c O    -3.8655   -0.0310
            26  O1c O    -3.8724    1.4138
            27  O1c O    -4.3345    0.9655
            28  P1b P    -3.8621   -0.9862
            29  O2b O    -3.3414   -0.9862
            30  O1c O    -3.8724   -1.5345
            31  O1c O    -4.2966   -0.9862
            32  C1b C    -2.9724   -0.7414
            33  C1d C    -2.5690   -0.9759
            34  C1c C    -2.1655   -0.7414
            35  C1a C    -2.5759   -1.3414
            36  C1a C    -2.5724   -0.4241
            37  C5a C    -1.7586   -0.9759
            38  O1a O    -2.1655   -0.2759
            39  N1b N    -1.3552   -0.7414
            40  O5a O    -1.7586   -1.4414
            41  C1b C    -0.9483   -0.9759
            42  C1b C    -0.5448   -0.7414
            43  C5a C    -0.1414   -0.9759
            44  N1b N     0.2621   -0.7414
            45  O5a O    -0.1414   -1.4414
            46  C1b C     0.6690   -0.9759
            47  C1b C     1.0759   -0.7414
            48  S2a S     1.4793   -0.9759
            49  C5a C     1.8828   -0.7414
            50  C1c C     2.2862   -0.9759
            51  O5a O     1.8828   -0.2724
            52  C5a C     2.7207   -0.7241
            53  C1a C     2.2862   -1.4793
            54  C1b C     3.1552   -0.9724
            55  O5a O     2.7207   -0.2172
            56  C1b C     3.5897   -0.7207
            57  C1c C     4.0241   -0.9690
            58  C1b C     4.4621   -0.7172
            59  C1a C     4.0276   -1.4724
            60  C1b C     4.8966   -0.9655
            61  C1b C     5.3310   -0.7138
            62  C1c C     5.7655   -0.9655
            63  C1b C     6.2000   -0.7138
            64  C1a C     5.7655   -1.4690
            65  C1b C     6.6345   -0.9621
            66  C1b C     7.0690   -0.7103
            67  C1c C     7.5069   -0.9621
            68  C1a C     7.9414   -0.7103
            69  C1a C     7.5069   -1.4655
BOND        71
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 2
            55   54  56 1
            56   56  57 1
            57   57  58 1
            58   57  59 1
            59   58  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   62  64 1
            64   63  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   67  69 1
            69    7   9 1
            70   10  12 1
            71   14  17 1
///
ENTRY       C07299                      Compound
NAME        Cutin
REACTION    R05793
ENZYME      3.1.1.74
DBLINKS     PubChem: 9507
///
ENTRY       C07300                      Compound
NAME        Cutin monomer
REACTION    R05793
ENZYME      3.1.1.74
DBLINKS     PubChem: 9508
///
ENTRY       C07301                      Compound
NAME        (R)-Mandelamide
FORMULA     C8H9NO2
MASS        151.0633
REACTION    R05783
ENZYME      3.5.1.86
DBLINKS     PubChem: 9509
            ChEBI: 17352
            NIKKAJI: J74.046B
ATOM        11
            1   C8y C    -0.1931   -0.1103
            2   C1c C    -0.1931    0.7172
            3   C8x C    -0.9138   -0.5276
            4   C8x C     0.5172   -0.5276
            5   C5a C     0.5207    1.1276
            6   O1a O    -0.9103    1.1310
            7   C8x C    -0.9138   -1.3586
            8   C8x C     0.5172   -1.3586
            9   N1a N     1.2414    0.7172
            10  O5a O     0.5241    1.9586
            11  C8x C    -0.1931   -1.7690
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    8  11 2
///
ENTRY       C07302                      Compound
NAME        3-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA
FORMULA     C31H46N7O20P3S
MASS        961.1731
DBLINKS     PubChem: 9510
            ChEBI: 15482
            NIKKAJI: J2.765.020A
ATOM        62
            1   N4y N    -0.3724    3.0552
            2   C1y C    -0.6172    1.5035
            3   C8y C    -1.5276    3.0552
            4   C8x C    -0.3655    3.7207
            5   O2x O    -1.1621    1.8966
            6   C1y C    -0.8172    0.8793
            7   C8y C    -1.5276    3.7207
            8   N5x N    -2.1103    2.7138
            9   N5x N    -0.9483    4.0586
            10  C1y C    -1.7069    1.5103
            11  C1y C    -1.4931    0.8793
            12  O1a O    -0.4276    0.3448
            13  C8y C    -2.1103    4.0517
            14  C8x C    -2.6828    3.0552
            15  C1b C    -2.3241    1.7069
            16  O2b O    -1.8345    0.4034
            17  N5x N    -2.6828    3.7207
            18  N1a N    -2.1103    4.7138
            19  O2b O    -3.2345    1.2793
            20  P1b P    -2.5379    0.4069
            21  P1b P    -4.2931    1.2655
            22  O1c O    -2.4897    1.0379
            23  O1c O    -3.1897    0.3931
            24  O1c O    -2.5310   -0.1621
            25  O2c O    -4.2931   -0.1379
            26  O1c O    -4.3000    1.9138
            27  O1c O    -4.9552    1.2793
            28  P1b P    -4.2862   -1.4897
            29  O2b O    -3.5483   -1.4897
            30  O1c O    -4.2966   -2.2724
            31  O1c O    -4.9000   -1.4931
            32  C1b C    -3.0241   -1.1448
            33  C1d C    -2.4517   -1.4759
            34  C1c C    -1.8759   -1.1448
            35  C1a C    -2.4621   -1.9966
            36  C1a C    -2.4586   -0.6966
            37  C5a C    -1.3000   -1.4759
            38  O1a O    -1.8759   -0.4828
            39  N1b N    -0.7276   -1.1448
            40  O5a O    -1.3000   -2.1379
            41  C1b C    -0.1552   -1.4759
            42  C1b C     0.4207   -1.1448
            43  C5a C     0.9931   -1.4759
            44  N1b N     1.5690   -1.1448
            45  O5a O     0.9931   -2.1379
            46  C1b C     2.1448   -1.4759
            47  C1b C     2.7172   -1.1448
            48  S2a S     3.2931   -1.4759
            49  C5a C     3.8655   -1.1448
            50  C1b C     4.4379   -1.4759
            51  O5a O     3.8655   -0.4793
            52  C1c C     5.0172   -1.1448
            53  C8y C     5.5931   -1.4759
            54  O1a O     5.0172   -0.4793
            55  C8x C     6.1690   -1.1448
            56  C8x C     5.5897   -2.1414
            57  C8y C     6.7448   -1.4759
            58  C8x C     6.1655   -2.4759
            59  C8y C     6.7448   -2.1414
            60  O1a O     7.3207   -1.1448
            61  O2a O     7.3207   -2.4759
            62  C1a C     7.3172   -3.1414
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   53  56 2
            56   55  57 2
            57   56  58 1
            58   57  59 1
            59   57  60 1
            60   59  61 1
            61   61  62 1
            62    7   9 1
            63   10  11 1
            64   14  17 1
            65   58  59 2
///
ENTRY       C07303                      Compound
NAME        4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA;
            3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)propionyl-CoA
FORMULA     C31H46N7O20P3S
MASS        961.1731
REACTION    R05772 R05773
PATHWAY     ko00360  Phenylalanine metabolism
            ko01100  Metabolic pathways
ENZYME      4.1.2.41        4.2.1.101
DBLINKS     PubChem: 9511
            ChEBI: 17068
            NIKKAJI: J2.765.022H
ATOM        62
            1   N4y N    -0.3655    2.8931
            2   C1y C    -0.5966    1.4103
            3   C8y C    -1.4655    2.8931
            4   C8x C    -0.3552    3.5310
            5   O2x O    -1.1207    1.7897
            6   C1y C    -0.7862    0.8172
            7   C8y C    -1.4655    3.5310
            8   N5x N    -2.0207    2.5655
            9   N5x N    -0.9138    3.8517
            10  C1y C    -1.6379    1.4172
            11  C1y C    -1.4345    0.8172
            12  O1a O    -0.4138    0.3034
            13  C8y C    -2.0207    3.8448
            14  C8x C    -2.5690    2.8931
            15  C1b C    -2.2276    1.6035
            16  O2b O    -1.7586    0.3621
            17  N5x N    -2.5690    3.5310
            18  N1a N    -2.0207    4.4759
            19  O2b O    -3.0966    1.1966
            20  P1b P    -2.4310    0.3655
            21  P1b P    -4.1069    1.1862
            22  O1c O    -2.4690    0.9241
            23  O1c O    -3.0517    0.3483
            24  O1c O    -2.4241   -0.1793
            25  O2c O    -4.1069   -0.1586
            26  O1c O    -4.1172    1.8035
            27  O1c O    -4.7414    1.1966
            28  P1b P    -4.1000   -1.4483
            29  O2b O    -3.3966   -1.4483
            30  O1c O    -4.1138   -2.1966
            31  O1c O    -4.6897   -1.4483
            32  C1b C    -2.8966   -1.1172
            33  C1d C    -2.3483   -1.4345
            34  C1c C    -1.8000   -1.1172
            35  C1a C    -2.3586   -1.9310
            36  C1a C    -2.3552   -0.6897
            37  C5a C    -1.2517   -1.4345
            38  O1a O    -1.8000   -0.4862
            39  N1b N    -0.7034   -1.1172
            40  O5a O    -1.2517   -2.0655
            41  C1b C    -0.1552   -1.4345
            42  C1b C     0.3966   -1.1172
            43  C5a C     0.9414   -1.4345
            44  N1b N     1.4897   -1.1172
            45  O5a O     0.9414   -2.0655
            46  C1b C     2.0414   -1.4345
            47  C1b C     2.5862   -1.1172
            48  S2a S     3.1379   -1.4345
            49  C5a C     3.6862   -1.1172
            50  C1b C     4.2345   -1.4345
            51  O5a O     3.6862   -0.4828
            52  C1c C     4.7828   -1.1172
            53  C8y C     5.3345   -1.4345
            54  O1a O     4.7828   -0.4828
            55  C8x C     5.8828   -1.1172
            56  C8x C     5.3345   -2.0724
            57  C8y C     6.4345   -1.4379
            58  C8x C     5.8828   -2.3897
            59  C8y C     6.4345   -2.0724
            60  O2a O     6.9828   -1.1172
            61  O1a O     6.9828   -2.3897
            62  C1a C     7.5345   -1.4379
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   52  54 1
            54   53  55 1
            55   53  56 2
            56   55  57 2
            57   56  58 1
            58   57  59 1
            59   57  60 1
            60   59  61 1
            61   60  62 1
            62    7   9 1
            63   10  11 1
            64   14  17 1
            65   58  59 2
///
ENTRY       C07304                      Compound
NAME        Deacetylisoipecoside
FORMULA     C25H33NO11
MASS        523.2054
REMARK
REACTION    R05750 R05889 R05891
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      4.3.3.3
DBLINKS     PubChem: 9512
            ChEBI: 17286
            3DMET: B02113
            NIKKAJI: J845.735B
ATOM        37
            1   C1y C    26.0786  -15.2383
            2   C8y C    24.8853  -14.5336
            3   N1x N    27.2836  -14.5453
            4   C8y C    24.8913  -13.1479
            5   C8x C    23.6979  -15.2324
            6   C1x C    27.2895  -13.1595
            7   C1x C    26.0902  -12.4606
            8   C8x C    23.6979  -12.4549
            9   C8y C    22.4859  -14.5336
            10  C8y C    22.4859  -13.1479
            11  O1a O    21.2809  -15.2266
            12  O1a O    21.2809  -12.4549
            13  C1y C    27.2758  -19.6635
            14  C1y C    27.2758  -18.3067
            15  C1y C    28.4470  -20.3504
            16  C2b C    26.1117  -20.3330
            17  C2y C    28.4470  -17.6315
            18  C1b C    26.0835  -17.6174
            19  O2a O    29.4127  -21.9041
            20  O2x O    29.6228  -19.6635
            21  C2a C    24.9533  -19.6518
            22  C2x C    29.6228  -18.3067
            23  C7a C    28.4413  -16.2853
            24  C1y C    27.6957  -22.7372
            25  O7a O    29.6052  -15.6097
            26  O6a O    27.2642  -15.6157
            27  O2x O    26.5246  -22.0616
            28  C1y C    27.6957  -24.0762
            29  C1a C    30.7636  -16.2853
            30  C1y C    25.3603  -22.7372
            31  C1y C    26.5246  -24.7576
            32  O1a O    28.8657  -24.7576
            33  C1y C    25.3603  -24.0762
            34  C1b C    24.2081  -22.0616
            35  O1a O    26.5246  -26.0966
            36  O1a O    24.2081  -24.7576
            37  O1a O    23.1708  -22.9297
BOND        40
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12    6   7 1
            13    9  10 1
            14   13  14 1
            15   13  15 1
            16   13  16 1
            17   14  17 1
            18   14  18 1
            19   15  19 1 #Up
            20   15  20 1
            21   16  21 2
            22   17  22 2
            23   17  23 1
            24   24  19 1 #Up
            25   23  25 1
            26   23  26 2
            27   24  27 1
            28   24  28 1
            29   25  29 1
            30   27  30 1
            31   28  31 1
            32   28  32 1 #Down
            33   30  33 1
            34   30  34 1 #Up
            35   31  35 1 #Up
            36   33  36 1 #Down
            37   34  37 1
            38   20  22 1
            39   31  33 1
            40   18   1 1
///
ENTRY       C07305                      Compound
NAME        Products of ATP breakdown
REACTION    R05744 R07643 R07644
ENZYME      6.2.1.34        6.3.2.14        6.3.2.18
DBLINKS     PubChem: 9513
///
ENTRY       C07306                      Compound
NAME        Octreotide;
            D-Phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-
            threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L-
            cysteinamide cyclic (2->7)-disulfide
FORMULA     C49H66N10O10S2
MASS        1018.4405
REMARK      Same as: D00442
COMMENT     Somatostatin analogue
DBLINKS     CAS: 83150-76-9
            PubChem: 9514
            NIKKAJI: J23.724H
ATOM        71
            1   C8y C    28.5471  -22.7591
            2   C8x C    27.8410  -23.9662
            3   C8x C    28.5335  -25.1812
            4   C8x C    29.9318  -25.1890
            5   C8x C    30.6378  -23.9818
            6   C8y C    29.9454  -22.7669
            7   N4x N    30.3847  -21.4319
            8   C8x C    29.2508  -20.6073
            9   C8y C    28.1170  -21.4319
            10  N1b N    20.8593  -14.4148
            11  C1y C    22.0736  -15.1137
            12  C1x C    23.2877  -14.4148
            13  S3x S    24.5020  -15.1137
            14  S3x S    25.7163  -14.4148
            15  C1x C    26.9234  -15.1137
            16  C1y C    28.1375  -14.4148
            17  N1x N    29.3518  -15.1137
            18  C5x C    22.0736  -16.5257
            19  O5x O    20.8559  -17.2246
            20  C5x C    30.5701  -14.4163
            21  C1y C    31.7869  -15.1166
            22  O5x O    30.5718  -13.0114
            23  N1x N    31.7852  -16.5286
            24  C1c C    33.0052  -14.4192
            25  O1a O    34.2219  -15.1196
            26  C1a C    33.0069  -13.0143
            27  C5x C    30.5669  -17.2259
            28  C1y C    30.5652  -18.6237
            29  O5x O    29.3501  -16.5257
            30  N1x N    29.3467  -19.3353
            31  C5x C    28.1301  -18.6279
            32  C1y C    26.9117  -19.3324
            33  O5x O    28.1318  -17.2230
            34  N1x N    25.7020  -18.6251
            35  C5x C    24.4837  -19.3295
            36  C1y C    23.2669  -18.6222
            37  C1b C    22.0485  -19.3267
            38  N1x N    23.2686  -17.2173
            39  O5x O    24.4820  -20.7273
            40  C8y C    22.0468  -20.7244
            41  C5a C    28.1375  -13.0170
            42  O5a O    29.3481  -12.3181
            43  N1b N    26.9272  -12.3181
            44  C1c C    26.9272  -10.9204
            45  C1c C    25.7166  -10.2215
            46  C1b C    28.1375  -10.2215
            47  O1a O    29.3378  -10.9134
            48  C1a C    24.5061  -10.9204
            49  O1a O    25.7166   -8.8237
            50  C5a C    19.6498  -15.1154
            51  C1c C    18.4384  -14.4180
            52  O5a O    19.6516  -16.5132
            53  N1a N    18.4365  -13.0202
            54  C1b C    17.2287  -15.1186
            55  C8x C    20.8398  -21.4174
            56  C8x C    20.8381  -22.8151
            57  C8x C    22.0478  -23.5156
            58  C8x C    23.2591  -22.8180
            59  C8x C    23.2608  -21.4203
            60  C1b C    26.9082  -20.7302
            61  C1b C    31.7769  -19.3204
            62  C1b C    32.9861  -18.6191
            63  C1b C    34.1980  -19.3158
            64  C1b C    35.4071  -18.6146
            65  N1a N    36.6191  -19.3112
            66  C8y C    16.0173  -14.4212
            67  C8x C    16.0085  -13.0306
            68  C8x C    14.7970  -12.3334
            69  C8x C    13.5875  -13.0338
            70  C8x C    13.5894  -14.4316
            71  C8x C    14.8008  -15.1289
BOND        75
            1    36  38 1
            2    12  13 1
            3    35  39 2
            4    21  24 1
            5    37  40 1
            6     6   1 2
            7    16  41 1
            8    41  42 2
            9    41  43 1
            10   43  44 1
            11    6   7 1
            12   44  45 1
            13    7   8 1
            14   44  46 1
            15    8   9 2
            16   46  47 1
            17    9   1 1
            18   45  48 1
            19    1   2 1
            20   45  49 1
            21    2   3 2
            22   10  50 1
            23    3   4 1
            24   50  51 1
            25    4   5 2
            26   50  52 2
            27    5   6 1
            28   51  53 1
            29   16  17 1
            30   51  54 1
            31   24  25 1
            32   24  26 1
            33   11  18 1
            34   23  27 1
            35   13  14 1
            36   40  55 2
            37   55  56 1
            38   56  57 2
            39   57  58 1
            40   58  59 2
            41   59  40 1
            42   27  28 1
            43   32  60 1
            44   60   9 1
            45   18  19 2
            46   28  61 1
            47   27  29 2
            48   61  62 1
            49   18  38 1
            50   62  63 1
            51   28  30 1
            52   63  64 1
            53   11  12 1
            54   64  65 1
            55   30  31 1
            56   54  66 1
            57   17  20 1
            58   31  32 1
            59   14  15 1
            60   31  33 2
            61   20  21 1
            62   66  67 2
            63   67  68 1
            64   68  69 2
            65   69  70 1
            66   70  71 2
            67   71  66 1
            68   32  34 1
            69   10  11 1
            70   34  35 1
            71   20  22 2
            72   35  36 1
            73   15  16 1
            74   36  37 1
            75   21  23 1
///
ENTRY       C07307                      Compound
NAME        Deacetylipecoside
FORMULA     C25H33NO11
MASS        523.2054
REMARK
REACTION    R05749 R05887
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
ENZYME      4.3.3.4
DBLINKS     PubChem: 9515
            ChEBI: 18106
            3DMET: B02114
            NIKKAJI: J845.734D
ATOM        37
            1   C1y C    26.0671  -15.2544
            2   C8y C    24.8672  -14.5501
            3   N1x N    27.2717  -14.5618
            4   C8y C    24.8731  -13.1648
            5   C8x C    23.6801  -15.2485
            6   C1x C    27.2776  -13.1764
            7   C1x C    26.0787  -12.4779
            8   C8x C    23.6801  -12.4722
            9   C8y C    22.4755  -14.5501
            10  C8y C    22.4755  -13.1648
            11  O1a O    21.2640  -15.2427
            12  O1a O    21.2640  -12.4722
            13  C1y C    27.2639  -19.6782
            14  C1y C    27.2639  -18.3148
            15  C1y C    28.4276  -20.3649
            16  C2b C    26.1000  -20.3475
            17  C2y C    28.4276  -17.6398
            18  C1b C    26.0720  -17.6258
            19  O2a O    29.4000  -21.9180
            20  O2x O    29.6101  -19.6782
            21  C2a C    24.9351  -19.6665
            22  C2x C    29.6101  -18.3148
            23  C7a C    28.4218  -16.3011
            24  C1y C    27.6765  -22.7506
            25  O7a O    29.5925  -15.6259
            26  O6a O    27.2522  -15.6318
            27  O2x O    26.5129  -22.0754
            28  C1y C    27.6765  -24.0893
            29  C1a C    30.7504  -16.3011
            30  C1y C    25.3491  -22.7506
            31  C1y C    26.5129  -24.7703
            32  O1a O    28.8532  -24.7703
            33  C1y C    25.3491  -24.0893
            34  C1b C    24.1901  -22.0754
            35  O1a O    26.5129  -26.1090
            36  O1a O    24.1901  -24.7703
            37  O1a O    23.1603  -22.9431
BOND        40
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12    6   7 1
            13    9  10 1
            14   13  14 1
            15   13  15 1
            16   13  16 1
            17   14  17 1
            18   14  18 1
            19   15  19 1 #Up
            20   15  20 1
            21   16  21 2
            22   17  22 2
            23   17  23 1
            24   24  19 1 #Up
            25   23  25 1
            26   23  26 2
            27   24  27 1
            28   24  28 1
            29   25  29 1
            30   27  30 1
            31   28  31 1
            32   28  32 1 #Down
            33   30  33 1
            34   30  34 1 #Up
            35   31  35 1 #Up
            36   33  36 1 #Down
            37   34  37 1
            38   20  22 1
            39   31  33 1
            40   18   1 1
///
ENTRY       C07308                      Compound
NAME        Dimethylarsinate;
            Cacodylate
FORMULA     C2H7AsO2
MASS        137.9662
REACTION    R05756
ENZYME      2.1.1.137
DBLINKS     PubChem: 9516
            ChEBI: 16223
            PDB-CCD: CAD
            NIKKAJI: J2.395G
ATOM        5
            1   Z   As   16.1000  -15.0500
            2   C1a C    16.1000  -16.4500
            3   C1a C    14.7000  -15.0500
            4   O1a O    17.7800  -15.0500
            5   O0  O    16.1000  -13.6500
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
///
ENTRY       C07309                      Compound
NAME        Sotalol
FORMULA     C12H20N2O3S
MASS        272.1195
REMARK      Same as: D08525
DBLINKS     CAS: 3930-20-9
            PubChem: 9517
            NIKKAJI: J10.583J
ATOM        18
            1   C8y C    22.1900  -16.2400
            2   C1c C    23.3800  -16.9400
            3   C8x C    22.1900  -14.7700
            4   C8x C    20.9300  -16.9400
            5   C1b C    24.5700  -16.2400
            6   O1a O    23.3800  -18.3400
            7   C8x C    20.9300  -14.0700
            8   C8x C    19.7400  -16.2400
            9   N1b N    25.8300  -16.9400
            10  C8y C    19.7400  -14.7700
            11  C1c C    27.0200  -16.2400
            12  N1b N    18.5500  -14.0700
            13  C1a C    28.2100  -16.9400
            14  C1a C    27.0200  -14.8400
            15  S4a S    17.2900  -14.7700
            16  C1a C    16.1000  -14.0700
            17  O3c O    18.5500  -15.5400
            18  O3c O    16.2400  -15.5400
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 2
            17   15  18 2
            18    8  10 2
///
ENTRY       C07310                      Compound
NAME        Spironolactone
FORMULA     C24H32O4S
MASS        416.2021
REMARK      Same as: D00443
DBLINKS     CAS: 52-01-7
            PubChem: 9518
            ChEBI: 9241
            PDB-CCD: SNL
            NIKKAJI: J4.474A
ATOM        29
            1   C1z C    28.2976  -16.1582
            2   C1z C    27.0958  -16.8292
            3   C1x C    29.4642  -16.8582
            4   O7x O    29.4059  -15.3591
            5   C1x C    27.1950  -15.3533
            6   C1y C    27.0784  -18.2059
            7   C1x C    25.9176  -16.1408
            8   C1a C    26.4017  -15.4290
            9   C1x C    29.4468  -18.2292
            10  C7x C    28.9917  -14.0524
            11  C1x C    27.6209  -14.0466
            12  C1y C    25.8942  -18.8825
            13  C1x C    24.7217  -16.8175
            14  O6a O    29.8026  -12.9499
            15  C1y C    24.7100  -18.1883
            16  C1y C    25.8942  -20.2533
            17  C1z C    23.5199  -18.8709
            18  C1x C    24.6983  -20.9417
            19  S2a S    27.0784  -20.9476
            20  C2y C    23.5142  -20.2417
            21  C1x C    22.3300  -18.1825
            22  C1a C    23.5082  -17.4942
            23  C5a C    28.2683  -20.2593
            24  C2x C    22.3300  -20.9359
            25  C1x C    21.1398  -18.8709
            26  C1a C    29.4525  -20.9476
            27  O5a O    28.2743  -18.8825
            28  C5x C    21.1398  -20.2417
            29  O5x O    19.9499  -20.9359
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13   10  14 2
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   28  29 2
            29    6   9 1
            30   10  11 1
            31   13  15 1
            32   18  20 1
            33   25  28 1
///
ENTRY       C07311                      Compound
NAME        Stanozolol;
            Androstanazole
FORMULA     C21H32N2O
MASS        328.2515
REMARK      Same as: D00444
DBLINKS     CAS: 10418-03-8 302-96-5
            PubChem: 9519
            NIKKAJI: J3.432K
ATOM        24
            1   C1y C    25.4449  -17.0275
            2   C1y C    26.6319  -17.6474
            3   C1z C    24.2462  -17.7057
            4   C1x C    25.4449  -15.6768
            5   C1y C    27.8189  -17.0275
            6   C1x C    26.6319  -19.0565
            7   C1y C    24.2462  -19.0565
            8   C1x C    23.0709  -17.0275
            9   C1a C    24.2462  -16.3375
            10  C1x C    26.6319  -14.9926
            11  C1z C    27.8189  -15.6768
            12  C1x C    30.1520  -17.0217
            13  C1x C    25.4449  -19.7290
            14  C1x C    23.0709  -19.7290
            15  C8y C    21.8782  -17.7057
            16  C1z C    28.9767  -14.9869
            17  C1a C    27.8189  -14.3612
            18  C1x C    30.1520  -15.6709
            19  C8y C    21.8782  -19.0565
            20  C8x C    20.6912  -17.1738
            21  C1a C    30.1754  -14.2852
            22  O1a O    28.9650  -13.3795
            23  N4x N    20.4631  -19.5244
            24  N5x N    19.6211  -18.1736
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1 #Down
            21   16  22 1 #Up
            22   19  23 1
            23   20  24 2
            24    7  13 1
            25   10  11 1
            26   15  19 2
            27   16  18 1
            28   23  24 1
///
ENTRY       C07312                      Compound
NAME        Stavudine;
            d4T;
            2',3'-Didehydro-3'-deoxythimidine;
            Sanilvudine
FORMULA     C10H12N2O4
MASS        224.0797
REMARK      Same as: D00445
DBLINKS     CAS: 3056-17-5
            PubChem: 9520
            NIKKAJI: J83.276F
ATOM        16
            1   C1y C    24.2900  -18.8300
            2   N4y N    25.6200  -17.9200
            3   O2x O    23.1700  -17.9900
            4   C2x C    23.8000  -20.0900
            5   C8y C    26.8800  -17.2200
            6   C8x C    24.4300  -17.2200
            7   C1y C    22.0500  -18.7600
            8   C2x C    22.4700  -20.0900
            9   N4x N    26.8800  -15.8200
            10  O5x O    28.0700  -17.9200
            11  C8y C    24.4300  -15.8200
            12  C1b C    20.7200  -18.3400
            13  C8y C    25.6900  -15.1200
            14  C1a C    23.3100  -15.0500
            15  O1a O    19.6700  -19.2500
            16  O5x O    25.6900  -13.7900
BOND        17
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    9  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16    7   8 1
            17   11  13 1
///
ENTRY       C07313                      Compound
NAME        Streptozocin;
            Zanosar
FORMULA     C8H15N3O7
MASS        265.091
REMARK      Same as: D05932
DBLINKS     CAS: 18883-66-4
            PubChem: 9521
            ChEBI: 9288
            NIKKAJI: J2.751K
ATOM        18
            1   C1y C    28.9277  -19.7690
            2   C1y C    27.7156  -20.4683
            3   C1y C    28.9277  -18.3703
            4   N1b N    30.1341  -20.4683
            5   C1y C    26.4975  -19.7690
            6   O1a O    27.7156  -21.8670
            7   O2x O    27.7156  -17.6650
            8   O1a O    30.1341  -17.6650
            9   C5a C    31.3405  -19.7631
            10  C1y C    26.4975  -18.3703
            11  O1a O    25.2854  -20.4683
            12  N1c N    32.5527  -20.4508
            13  O5a O    31.3347  -18.3644
            14  C1b C    25.2854  -17.6650
            15  C1a C    33.7649  -19.7573
            16  N2b N    32.5468  -21.8554
            17  O1a O    24.0615  -18.3527
            18  O3a O    31.3405  -22.5451
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   12  15 1
            15   12  16 1
            16   14  17 1
            17    7  10 1
            18   16  18 2
///
ENTRY       C07314                      Compound
NAME        Sucralfate
FORMULA     C12H14O11R8
REMARK
DBLINKS     CAS: 54182-58-0
            PubChem: 9522
            NIKKAJI: J1.066I
ATOM        31
            1   C1z C    27.4292  -14.4480
            2   C1y C    27.8554  -15.7497
            3   O2a O    26.3904  -15.3761
            4   O2x O    28.5966  -13.6076
            5   C1b C    26.4486  -13.4500
            6   C1y C    29.2736  -15.7497
            7   O2a O    27.0324  -16.8878
            8   C1y C    25.1821  -16.0765
            9   C1y C    29.7230  -14.4246
            10  O2a O    25.1705  -14.0336
            11  O2a O    30.0849  -16.8936
            12  R   R    27.6043  -18.1602
            13  C1y C    25.1821  -17.4774
            14  O2x O    23.9563  -15.3761
            15  C1b C    31.0597  -14.0045
            16  R   R    24.0321  -13.2223
            17  R   R    29.5013  -18.1661
            18  C1y C    23.9563  -18.1778
            19  O2a O    26.3844  -18.1778
            20  C1y C    22.7540  -16.0823
            21  O2a O    31.9001  -15.1310
            22  C1y C    22.7540  -17.4774
            23  O2a O    23.9506  -19.5727
            24  R   R    26.3787  -19.5727
            25  C1b C    21.5399  -15.3761
            26  R   R    33.2893  -14.9675
            27  O2a O    21.5399  -18.1778
            28  R   R    22.7364  -20.2674
            29  O2a O    20.4718  -16.2866
            30  R   R    21.5399  -19.5727
            31  R   R    19.1585  -15.8197
BOND        32
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     8   3 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1 #Down
            15   10  16 1
            16   11  17 1
            17   13  18 1
            18   13  19 1 #Down
            19   14  20 1
            20   15  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   20  25 1 #Up
            25   21  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   25  29 1
            29   27  30 1
            30   29  31 1
            31    6   9 1
            32   20  22 1
///
ENTRY       C07315                      Compound
NAME        Sulfamethoxazole
FORMULA     C10H11N3O3S
MASS        253.0521
REMARK      Same as: D00447
DBLINKS     CAS: 723-46-6
            PubChem: 9523
            ChEBI: 9332
            NIKKAJI: J4.525J
ATOM        17
            1   C8y C    24.5000  -18.4100
            2   S4a S    25.6900  -17.7100
            3   C8x C    24.5000  -19.8100
            4   C8x C    23.3100  -17.7100
            5   N1b N    26.9500  -18.4100
            6   O3c O    24.7100  -16.6600
            7   O3c O    26.7400  -16.6600
            8   C8x C    23.3100  -20.5100
            9   C8x C    22.1200  -18.4100
            10  C8y C    28.1400  -17.7100
            11  C8y C    22.1200  -19.8100
            12  C8x C    29.3300  -18.4100
            13  N5x N    28.4200  -16.3100
            14  N1a N    20.8600  -20.5100
            15  C8y C    30.3800  -17.4300
            16  O2x O    29.8200  -16.1700
            17  C1a C    31.7800  -17.4300
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   13  16 1
            16   15  17 1
            17    9  11 2
            18   15  16 1
///
ENTRY       C07316                      Compound
NAME        Sulfasalazine;
            Salicylazosulfapyridine;
            Salazosulfapyridine
FORMULA     C18H14N4O5S
MASS        398.0685
REMARK      Same as: D00448
DBLINKS     CAS: 599-79-1
            PubChem: 9524
            ChEBI: 9334
            PDB-CCD: SAS
            NIKKAJI: J2.073G
ATOM        28
            1   C8y C    28.3837  -14.8490
            2   S4a S    29.5179  -14.1825
            3   C8x C    28.3837  -16.1643
            4   C8x C    27.2437  -14.1825
            5   N1b N    30.6638  -14.8490
            6   O3c O    28.3779  -13.2470
            7   O3c O    30.6989  -13.2470
            8   C8x C    27.2437  -16.8190
            9   C8x C    26.1096  -14.8490
            10  C8y C    31.8038  -14.1825
            11  C8y C    26.1096  -16.1643
            12  C8x C    31.7921  -12.8670
            13  N5x N    32.9438  -14.8373
            14  N2b N    24.9637  -16.8190
            15  C8x C    32.9321  -12.2063
            16  C8x C    34.0838  -14.1766
            17  N2b N    23.6424  -16.1234
            18  C8x C    34.0780  -12.8613
            19  C8y C    22.3504  -16.8718
            20  C8x C    22.3504  -18.3683
            21  C8x C    21.0585  -16.1234
            22  C8y C    21.0585  -19.1166
            23  C8x C    19.7604  -16.8718
            24  C8y C    19.7664  -18.3683
            25  C6a C    21.0585  -20.6134
            26  O1a O    18.4685  -19.1226
            27  O6a O    22.3563  -21.3615
            28  O6a O    19.7664  -21.3615
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   17  19 1
            19   19  20 1
            20   19  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28    9  11 2
            29   16  18 2
            30   23  24 2
///
ENTRY       C07317                      Compound
NAME        Sulfinpyrazone;
            Sulfoxyphenylpyrazolidine
FORMULA     C23H20N2O3S
MASS        404.1195
REMARK      Same as: D00449
DBLINKS     CAS: 57-96-5
            PubChem: 9525
            ChEBI: 9342
            NIKKAJI: J1.384F
ATOM        29
            1   C1y C    28.3134  -24.7568
            2   C5x C    27.4748  -23.6388
            3   N1y N    26.1703  -24.0581
            4   N1y N    26.1703  -25.5023
            5   C5x C    27.4748  -25.9215
            6   C8x C    22.4901  -21.9615
            7   C8x C    22.4901  -23.3591
            8   C8x C    23.7013  -24.0581
            9   C8y C    24.9125  -23.3591
            10  C8x C    24.9125  -21.9615
            11  C8x C    23.7013  -21.2628
            12  C8x C    22.4901  -26.2011
            13  C8x C    22.4901  -27.5987
            14  C8x C    23.7013  -28.2974
            15  C8x C    24.9125  -27.5987
            16  C8y C    24.9125  -26.2011
            17  C8x C    23.7013  -25.5023
            18  O5x O    27.8940  -22.3343
            19  O5x O    27.8940  -27.2259
            20  C1b C    29.4948  -25.4820
            21  C1b C    30.7073  -24.7819
            22  S4a S    31.9198  -25.4820
            23  C8y C    33.1323  -24.7819
            24  C8x C    34.3449  -25.4820
            25  C8x C    35.5574  -24.7819
            26  C8x C    35.5574  -23.3818
            27  C8x C    34.3449  -22.6818
            28  C8x C    33.1323  -23.3818
            29  O3c O    31.9198  -26.8821
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     6   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12    9   3 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   12  17 1
            19   16   4 1
            20    2  18 2
            21    5  19 2
            22    1  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   22  29 2
///
ENTRY       C07318                      Compound
NAME        Sulfisoxazole
FORMULA     C11H13N3O3S
MASS        267.0678
REMARK      Same as: D00450
DBLINKS     CAS: 127-69-5
            PubChem: 9526
            NIKKAJI: J4.409A
ATOM        18
            1   C8y C    24.9727  -17.2487
            2   S4a S    26.1606  -16.5498
            3   C8x C    24.9727  -18.7161
            4   C8x C    23.7148  -16.5498
            5   N1b N    27.4184  -17.2487
            6   O3c O    25.1822  -15.5715
            7   O3c O    27.1389  -15.5715
            8   C8x C    23.7847  -19.4149
            9   C8x C    22.5269  -17.3185
            10  C8y C    28.6064  -16.5498
            11  C8y C    22.5269  -18.7161
            12  N1a N    21.3389  -19.3450
            13  O2x O    29.7475  -17.3566
            14  N5x N    30.8676  -16.5206
            15  C8y C    30.4185  -15.1972
            16  C8y C    29.0211  -15.2152
            17  C1a C    31.2152  -14.0706
            18  C1a C    28.1901  -14.1018
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    9  11 2
            13   10  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   10  16 2
            18   15  17 1
            19   16  18 1
///
ENTRY       C07319                      Compound
NAME        Sumatriptan
FORMULA     C14H21N3O2S
MASS        295.1354
REMARK      Same as: D00451
COMMENT     Triptans
DBLINKS     CAS: 103628-46-2
            PubChem: 9527
            ChEBI: 10650
            NIKKAJI: J128.634J
ATOM        20
            1   C8y C    27.5550  -17.9600
            2   C8y C    27.5609  -19.3636
            3   C8y C    28.8886  -17.5290
            4   C8x C    26.3496  -17.2496
            5   N4x N    28.8944  -19.7886
            6   C8x C    26.3438  -20.0565
            7   C8x C    29.7097  -18.6531
            8   C1b C    29.2031  -16.1606
            9   C8y C    25.1325  -17.9543
            10  C8x C    25.1384  -19.3576
            11  C1b C    30.5365  -15.7472
            12  C1b C    23.9154  -17.2612
            13  N1c N    30.8452  -14.3846
            14  S4a S    22.7101  -17.9659
            15  C1a C    32.1787  -13.9710
            16  C1a C    29.8203  -13.4353
            17  N1b N    21.5047  -17.2671
            18  O3c O    23.7001  -18.9675
            19  O3c O    21.7142  -18.9675
            20  C1a C    20.2933  -17.9717
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   14  19 2
            19   17  20 1
            20    5   7 1
            21    9  10 2
///
ENTRY       C07320                      Compound
NAME        Suprofen
FORMULA     C14H12O3S
MASS        260.0507
REMARK      Same as: D00452
DBLINKS     CAS: 40828-46-4
            PubChem: 9528
            ChEBI: 9362
            NIKKAJI: J16.410K
ATOM        18
            1   C8y C    28.3224  -25.4481
            2   C5a C    27.1306  -26.1491
            3   C8x C    28.3224  -24.0460
            4   C8x C    29.5142  -26.1491
            5   C8y C    25.9388  -25.4481
            6   O5a O    27.1306  -27.5512
            7   C8x C    29.5142  -23.4151
            8   C8x C    30.7059  -25.5182
            9   C8x C    25.4481  -24.1161
            10  S2x S    24.7471  -26.2894
            11  C8y C    30.7761  -24.0460
            12  C8x C    24.0460  -24.0460
            13  C8x C    23.6254  -25.4481
            14  C1c C    31.9678  -23.4151
            15  C6a C    33.1596  -24.1161
            16  C1a C    31.9678  -22.0130
            17  O6a O    33.1596  -25.5182
            18  O6a O    34.3514  -23.4151
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 2
            17   15  18 1
            18    8  11 1
            19   12  13 2
///
ENTRY       C07321                      Compound
NAME        Ofloxacin
FORMULA     C18H20FN3O4
MASS        361.1438
REMARK      Same as: D00453
DBLINKS     CAS: 82419-36-1
            PubChem: 9529
            ChEBI: 7731
            NIKKAJI: J244.886F
ATOM        26
            1   C8y C    26.3139  -17.3790
            2   C8y C    25.1010  -18.0788
            3   C8y C    26.3139  -15.9796
            4   N4y N    27.5267  -18.0788
            5   C8y C    23.8881  -17.3790
            6   O2x O    25.1010  -19.4782
            7   C8y C    27.5267  -15.2798
            8   C8x C    25.1010  -15.2798
            9   C8x C    28.7396  -17.3790
            10  C1y C    27.5267  -19.4782
            11  N1y N    22.6753  -18.0788
            12  C8y C    23.8881  -15.9796
            13  C1x C    26.3139  -20.1779
            14  C8y C    28.7396  -15.9796
            15  O5x O    27.5267  -13.8804
            16  C1a C    28.7396  -20.1779
            17  C1x C    21.4624  -17.3790
            18  C1x C    22.6753  -19.4782
            19  X   F    22.6753  -15.2798
            20  C6a C    29.9525  -15.2798
            21  C1x C    20.2495  -18.0788
            22  C1x C    21.4624  -20.1779
            23  O6a O    29.9525  -13.8804
            24  O6a O    31.1653  -15.9796
            25  N1y N    20.2495  -19.4782
            26  C1a C    19.0367  -20.1779
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15   10  16 1
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   14  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 2
            23   20  24 1
            24   21  25 1
            25   25  26 1
            26    8  12 2
            27    9  14 2
            28   10  13 1
            29   22  25 1
///
ENTRY       C07322                      Compound
NAME        Olanzapine
FORMULA     C17H20N4S
MASS        312.1409
REMARK      Same as: D00454
COMMENT     multi-acting-receptor-targeting-antipsychotics (MARTA)
DBLINKS     CAS: 132539-06-1
            PubChem: 9530
            ChEBI: 7735
            NIKKAJI: J489.991A
ATOM        22
            1   C8y C    21.0395  -15.0650
            2   N4x N    22.3075  -14.4863
            3   C8y C    23.5586  -15.1112
            4   C8y C    23.8463  -16.4692
            5   C8y C    20.7065  -16.4319
            6   N5x N    22.9638  -17.5566
            7   C8y C    21.5646  -17.5360
            8   C8x C    25.1756  -16.9020
            9   C8x C    26.2151  -15.9674
            10  C8x C    25.9274  -14.6094
            11  C8x C    24.5981  -14.1765
            12  S2x S    19.8424  -14.3259
            13  C8y C    18.7696  -15.2360
            14  C8x C    19.3036  -16.5376
            15  C1a C    17.3942  -14.9012
            16  N1y N    20.9254  -18.8179
            17  C1x C    19.5254  -18.8179
            18  C1x C    18.8254  -20.0303
            19  N1y N    19.5254  -21.2428
            20  C1x C    20.9254  -21.2428
            21  C1x C    21.6254  -20.0303
            22  C1a C    18.8405  -22.4284
BOND        25
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 2
            8     4   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    3  11 2
            13    1  12 1
            14   12  13 1
            15   13  14 2
            16    5  14 1
            17   13  15 1
            18    7  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
///
ENTRY       C07323                      Compound
NAME        Olsalazine
FORMULA     C14H10N2O6
MASS        302.0539
REMARK      Same as: D08295
DBLINKS     CAS: 15722-48-2
            PubChem: 9531
            NIKKAJI: J227.692E
ATOM        22
            1   C8y C    26.8943  -17.3420
            2   C8x C    26.8593  -18.7453
            3   N2b N    25.6831  -16.6432
            4   C8x C    28.1229  -16.6780
            5   C8y C    28.0589  -19.4731
            6   N2b N    24.4777  -17.3420
            7   C8x C    29.3224  -17.4001
            8   C8y C    29.3576  -18.7976
            9   C6a C    28.0940  -20.8766
            10  C8y C    23.2607  -16.6490
            11  O1a O    30.4871  -19.5314
            12  O6a O    29.2235  -21.5985
            13  O6a O    26.7953  -21.5404
            14  C8x C    23.2607  -15.2457
            15  C8x C    22.0553  -17.3420
            16  C8y C    22.0553  -14.5410
            17  C8x C    20.8383  -16.6490
            18  C8y C    20.8383  -15.2457
            19  C6a C    22.0553  -13.1434
            20  O1a O    19.6212  -14.5410
            21  O6a O    20.8440  -12.4448
            22  O6a O    23.2664  -12.4505
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22    7   8 2
            23   17  18 2
///
ENTRY       C07324                      Compound
NAME        Omeprazole
FORMULA     C17H19N3O3S
MASS        345.1147
REMARK      Same as: D00455
DBLINKS     CAS: 73590-58-6
            PubChem: 9532
            ChEBI: 7772
            NIKKAJI: J33.884B
ATOM        24
            1   C8x C    22.6800  -19.3200
            2   C8y C    22.6800  -20.7200
            3   C8x C    23.8700  -21.4200
            4   C8y C    25.0600  -20.7200
            5   C8y C    25.0600  -19.3200
            6   C8x C    23.8700  -18.6200
            7   N5x N    26.3900  -21.1400
            8   C8y C    27.2300  -20.0200
            9   N4x N    26.3900  -18.9000
            10  S4a S    28.6300  -20.0200
            11  O2a O    21.4200  -21.4200
            12  C1a C    20.2300  -20.7200
            13  C1b C    29.3300  -21.2100
            14  O3c O    29.3300  -18.8300
            15  C8y C    30.7300  -21.2100
            16  C8y C    31.4300  -22.4000
            17  C8y C    32.8300  -22.4000
            18  C8y C    33.5300  -21.2100
            19  C8x C    32.8300  -20.0200
            20  N5x N    31.4300  -20.0200
            21  C1a C    34.9300  -21.2100
            22  O2a O    33.5300  -23.6600
            23  C1a C    34.9300  -23.6600
            24  C1a C    30.7300  -23.5900
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12    2  11 1
            13   11  12 1
            14   10  13 1
            15   10  14 2
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   17  22 1
            25   22  23 1
            26   16  24 1
///
ENTRY       C07325                      Compound
NAME        Ondansetron
FORMULA     C18H19N3O
MASS        293.1528
REMARK      Same as: D00456
DBLINKS     CAS: 99614-02-5
            PubChem: 9533
            NIKKAJI: J245.610I
ATOM        22
            1   C8y C    33.5300  -17.7100
            2   C8y C    34.8600  -18.2000
            3   C8y C    33.5300  -16.3100
            4   C5x C    32.3400  -18.4100
            5   C8y C    35.6300  -17.0100
            6   C8x C    35.4200  -19.4600
            7   N4y N    34.8600  -15.8900
            8   C1x C    32.3400  -15.6100
            9   C1y C    31.0800  -17.7100
            10  O5x O    32.3400  -19.8100
            11  C8x C    37.0300  -17.1500
            12  C8x C    36.8200  -19.6000
            13  C1a C    35.2800  -14.5600
            14  C1x C    31.0800  -16.3100
            15  C1b C    29.8900  -18.4100
            16  C8x C    37.6600  -18.4800
            17  N4y N    28.7000  -17.7100
            18  C8y C    28.7000  -16.3100
            19  C8x C    27.3000  -18.1300
            20  N5x N    27.3700  -15.8200
            21  C1a C    29.8900  -15.5400
            22  C8x C    26.5300  -16.9400
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   11  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22    5   7 1
            23    9  14 1
            24   12  16 2
            25   20  22 1
///
ENTRY       C07326                      Compound
NAME        1,5-Anhydro-D-glucitol;
            1,5-Anhydro-D-sorbitol;
            1,5-Anhydroglucitol
FORMULA     C6H12O5
MASS        164.0685
REACTION    R05682
ENZYME      1.1.1.263
DBLINKS     CAS: 154-58-5
            PubChem: 9534
            ChEBI: 16070
            PDB-CCD: ASO
            NIKKAJI: J11.394H
ATOM        11
            1   C1y C    -0.3897    0.6000
            2   C1y C    -0.3897   -0.2241
            3   O2x O     0.3276    1.0138
            4   C1b C    -1.1035    1.0138
            5   C1y C     0.3276   -0.6379
            6   O1a O    -1.1035   -0.6379
            7   C1x C     1.0379    0.6000
            8   O1a O    -1.8207    0.6000
            9   C1y C     1.0379   -0.2241
            10  O1a O     0.3276   -1.4621
            11  O1a O     1.7517   -0.6379
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    9  11 1 #Down
            11    7   9 1
///
ENTRY       C07327                      Compound
NAME        Pyridine-3-aldehyde;
            3-Pyridinecarboxaldehyde;
            Nicotinaldehyde
FORMULA     C6H5NO
MASS        107.0371
DBLINKS     CAS: 500-22-1
            PubChem: 9535
            NIKKAJI: J28.015A
ATOM        8
            1   C8y C    -0.0897    0.3621
            2   C8x C    -0.8034   -0.0517
            3   C8x C     0.6241   -0.0517
            4   C4a C    -0.0862    1.1862
            5   C8x C    -0.8034   -0.8759
            6   N5x N     0.6241   -0.8759
            7   O4a O     0.6276    1.5966
            8   C8x C    -0.0897   -1.2897
BOND        8
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   8 2
///
ENTRY       C07328                      Compound
NAME        3-Methylbutanol;
            Isoamyl alcohol;
            Isopentyl alcohol
FORMULA     C5H12O
MASS        88.0888
REACTION    R05685 R05686
ENZYME      1.1.1.265
DBLINKS     CAS: 123-51-3
            PubChem: 9536
            ChEBI: 15837
            PDB-CCD: IP3
            NIKKAJI: J2.011G
ATOM        6
            1   C1b C     0.1172   -0.3448
            2   C1c C    -0.5931    0.0690
            3   C1b C     0.8310    0.0690
            4   C1a C    -1.3069   -0.3448
            5   C1a C    -0.5931    0.8931
            6   O1a O     1.5448   -0.3448
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
///
ENTRY       C07329                      Compound
NAME        3-Methylbutanal;
            Isovaleraldehyde
FORMULA     C5H10O
MASS        86.0732
REACTION    R05685 R05686
ENZYME      1.1.1.265
DBLINKS     CAS: 590-86-3
            PubChem: 9537
            ChEBI: 16638
            NIKKAJI: J6.754G
ATOM        6
            1   C1b C     0.1207   -0.3414
            2   C1c C    -0.5931    0.0655
            3   C4a C     0.8310    0.0690
            4   C1a C    -1.3069   -0.3448
            5   C1a C    -0.5966    0.8897
            6   O4a O     1.5448   -0.3379
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
///
ENTRY       C07330                      Compound
NAME        3-Methylbut-2-enal;
            3,3-Dimethyl-acrylaldehyde
FORMULA     C5H8O
MASS        84.0575
REACTION    R05708
PATHWAY     ko00908  Zeatin biosynthesis
ENZYME      1.5.99.12
DBLINKS     CAS: 107-86-8
            PubChem: 9538
            ChEBI: 15825
            3DMET: B02115
            NIKKAJI: J9.338F
ATOM        6
            1   C2b C     0.1172   -0.3448
            2   C2c C    -0.5931    0.0690
            3   C4a C     0.8310    0.0690
            4   C1a C    -1.3069   -0.3448
            5   C1a C    -0.5931    0.8931
            6   O4a O     1.5448   -0.3448
BOND        5
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
///
ENTRY       C07331                      Compound
NAME        Carbonyl sulfide
FORMULA     COS
MASS        59.967
REACTION    R05780
ENZYME      3.5.5.8
DBLINKS     CAS: 463-58-1
            PubChem: 9539
            ChEBI: 16573
            3DMET: B01087
            NIKKAJI: J2.591G
ATOM        3
            1   C0  C     0.0000    0.2759
            2   O0  O    -0.7138   -0.1379
            3   S0  S     0.7138   -0.1379
BOND        2
            1     1   2 2
            2     1   3 2
///
ENTRY       C07332                      Compound
NAME        Dibenzylsuccinate
FORMULA     C18H18O4
MASS        298.1205
DBLINKS     CAS: 103-43-5
            PubChem: 9540
            NIKKAJI: J5.017B
ATOM        22
            1   C8y C    -3.2069   -0.2069
            2   C1b C    -2.4931    0.2069
            3   C8x C    -3.9207    0.2034
            4   C8x C    -3.2069   -1.0310
            5   O7a O    -1.7828   -0.2069
            6   C8x C    -4.6310   -0.2069
            7   C8x C    -3.9172   -1.4414
            8   C7a C    -1.0690    0.2069
            9   C8x C    -4.6310   -1.0310
            10  C1b C    -0.3552   -0.2069
            11  O6a O    -1.0690    1.0310
            12  C1b C     0.3552    0.2069
            13  C7a C     1.0690   -0.2069
            14  O7a O     1.7828    0.2069
            15  O6a O     1.0690   -1.0310
            16  C1b C     2.4931   -0.2069
            17  C8y C     3.2069    0.2069
            18  C8x C     3.9207   -0.2034
            19  C8x C     3.2069    1.0310
            20  C8x C     4.6310    0.2069
            21  C8x C     3.9172    1.4414
            22  C8x C     4.6310    1.0310
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22    7   9 1
            23   21  22 1
///
ENTRY       C07334                      Compound
NAME        Oxacillin
FORMULA     C19H19N3O5S
MASS        401.1045
REMARK      Same as: D08307
DBLINKS     CAS: 66-79-5
            PubChem: 9541
            ChEBI: 7809
            NIKKAJI: J4.514D
ATOM        28
            1   C1y C    26.9493  -14.8967
            2   C5x C    26.9493  -16.2867
            3   N1y N    28.3393  -16.2867
            4   C1y C    28.3393  -14.8967
            5   C1y C    29.6598  -16.7036
            6   C1z C    30.4938  -15.5916
            7   S2x S    29.6598  -14.4797
            8   C1a C    31.4668  -16.5647
            9   C1a C    31.4668  -14.6187
            10  C6a C    30.1463  -18.0937
            11  O6a O    31.5362  -18.0937
            12  O6a O    29.3123  -19.2057
            13  N1b N    25.7679  -14.2017
            14  C5a C    24.5863  -14.8967
            15  O5x O    25.7679  -16.9817
            16  O5a O    24.5863  -16.2867
            17  C8y C    23.3354  -14.2017
            18  C8y C    23.3354  -12.8118
            19  O2x O    22.0134  -12.3822
            20  N5x N    21.1964  -13.5067
            21  C8y C    22.0134  -14.6313
            22  C1a C    24.4599  -11.9947
            23  C8y C    22.0134  -16.0577
            24  C8x C    20.7618  -16.7806
            25  C8x C    20.7620  -18.2070
            26  C8x C    21.9975  -18.9201
            27  C8x C    23.2489  -18.1972
            28  C8x C    23.2487  -16.7708
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   18  22 1
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
///
ENTRY       C07335                      Compound
NAME        2-Amino-3-oxo-4-phosphonooxybutyrate;
            L-2-Amino-3-oxo-4-phosphonooxybutyrate;
            (2S)-2-Amino-3-oxo-4-phosphonooxybutanoate
FORMULA     C4H8NO7P
MASS        213.0038
REACTION    R05681 R07406
PATHWAY     ko00750  Vitamin B6 metabolism
            ko01100  Metabolic pathways
ENZYME      1.1.1.262
DBLINKS     PubChem: 9542
            ChEBI: 16273
            3DMET: B02116
            NIKKAJI: J2.765.027I
ATOM        13
            1   P1b P     1.8276    0.0655
            2   O2b O     1.0000    0.0655
            3   O1c O     2.6517    0.0655
            4   O1c O     1.8207   -0.7586
            5   O1c O     1.8207    0.8931
            6   C1b C     0.2862   -0.3483
            7   C5a C    -0.4276    0.0621
            8   C1c C    -1.1414   -0.3483
            9   O5a O    -0.4310    0.8862
            10  C6a C    -1.8517    0.0586
            11  N1a N    -1.1379   -1.1759
            12  O6a O    -2.5655   -0.3552
            13  O6a O    -1.8552    0.8828
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1 #Down
            11   10  12 1
            12   10  13 2
///
ENTRY       C07336                      Compound
NAME        Quazepam
FORMULA     C17H11ClF4N2S
MASS        386.0268
REMARK      Same as: D00457
DBLINKS     CAS: 36735-22-5
            PubChem: 9543
            NIKKAJI: J17.787C
ATOM        25
            1   C2y C    32.6900  -18.6900
            2   C8y C    31.9200  -17.5700
            3   C8y C    32.2000  -16.2400
            4   N1y N    33.4600  -15.6800
            5   N2x N    34.0900  -18.6900
            6   C2y C    34.7200  -16.2400
            7   C1x C    35.0000  -17.6400
            8   C8x C    31.2200  -15.2600
            9   C8x C    29.8900  -15.6800
            10  C8y C    29.5400  -17.0100
            11  C8x C    30.5900  -17.9900
            12  S0  S    35.7700  -15.3300
            13  X   Cl   28.2100  -17.3600
            14  C8y C    32.0600  -19.9500
            15  C8x C    30.7300  -19.9500
            16  C8x C    30.0300  -21.1400
            17  C8x C    30.7300  -22.3300
            18  C8x C    32.0600  -22.3300
            19  C8y C    32.7600  -21.1400
            20  X   F    34.1600  -21.1400
            21  C1b C    33.4600  -13.9300
            22  C1d C    34.7200  -13.3000
            23  X   F    35.9100  -12.6000
            24  X   F    35.4200  -14.4900
            25  X   F    34.0200  -12.0400
BOND        27
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   19  20 1
            23    4  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   22  25 1
///
ENTRY       C07337            Obsolete  Compound
NAME        Transferred to D00458
///
ENTRY       C07338                      Compound
NAME        (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid;
            (9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate
FORMULA     C18H32O4
MASS        312.2301
REMARK
REACTION    R05718
PATHWAY     ko00591  Linoleic acid metabolism
ENZYME      1.13.11.45
DBLINKS     PubChem: 9545
            ChEBI: 15657
            LIPIDMAPS: LMFA01040068
            3DMET: B02117
            NIKKAJI: J997.708B
ATOM        22
            1   C1c C     1.5207   -0.1379
            2   C2b C     0.8517    0.2517
            3   C2b C     2.1897    0.2517
            4   O2a O     1.5207   -0.9103
            5   C2b C     0.0793    0.2517
            6   C2b C     2.9621    0.2517
            7   O1a O     0.8517   -1.2966
            8   C1b C    -0.5931   -0.1379
            9   C1b C     3.6310   -0.1379
            10  C1b C    -1.2655    0.2448
            11  C1b C     4.3000    0.2517
            12  C1b C    -1.9379   -0.1414
            13  C1b C     4.9690   -0.1379
            14  C1b C    -2.6069    0.2414
            15  C1b C     5.6379    0.2517
            16  C1b C    -3.2793   -0.1448
            17  C1a C     6.3069   -0.1345
            18  C1b C    -3.9517    0.2379
            19  C1b C    -4.6241   -0.1483
            20  C6a C    -5.2966    0.2345
            21  O6a O    -5.9690   -0.1517
            22  O6a O    -5.2966    1.0138
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 2
///
ENTRY       C07339                      Compound
NAME        Quinacrine;
            Mepacrine
FORMULA     C23H30ClN3O
MASS        399.2077
REMARK      Same as: D08179
DBLINKS     CAS: 83-89-6
            PubChem: 9546
            ChEBI: 8711
            NIKKAJI: J3.877F
ATOM        28
            1   C8x C    25.0267  -18.5808
            2   C8y C    25.0267  -19.9867
            3   C8x C    26.2443  -20.6897
            4   C8y C    27.4620  -19.9867
            5   C8y C    27.4620  -18.5808
            6   C8x C    26.2443  -17.8778
            7   N5x N    28.6795  -20.6897
            8   C8y C    29.8971  -19.9867
            9   C8y C    29.8971  -18.5808
            10  C8y C    28.6795  -17.8778
            11  C8x C    31.1148  -20.6897
            12  C8x C    32.3324  -19.9867
            13  C8y C    32.3324  -18.5808
            14  C8x C    31.1148  -17.8778
            15  X   Cl   23.8092  -20.6897
            16  O2a O    33.5541  -17.8755
            17  C1a C    34.7567  -18.5699
            18  N1b N    28.6795  -16.4718
            19  C1c C    29.8992  -15.7676
            20  C1b C    31.1008  -16.4616
            21  C1a C    29.8992  -14.3630
            22  C1b C    32.2927  -15.7734
            23  C1b C    33.4893  -16.4646
            24  N1c N    34.6837  -15.7749
            25  C1b C    35.8790  -16.4653
            26  C1b C    34.6839  -14.3630
            27  C1a C    35.8818  -13.6715
            28  C1a C    37.0741  -15.7753
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    9  14 1
            17    2  15 1
            18   13  16 1
            19   16  17 1
            20   10  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   20  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   26  27 1
            30   25  28 1
///
ENTRY       C07340                      Compound
NAME        Quinapril hydrochloride
FORMULA     C25H30N2O5. HCl
MASS        474.1922
REMARK      Same as: D00459
DBLINKS     CAS: 82586-55-8
            PubChem: 9547
            ChEBI: 8714
            NIKKAJI: J400.159A
ATOM        33
            1   C1x C    28.2490  -19.8211
            2   C8y C    29.4582  -19.1183
            3   N1y N    27.0337  -19.1187
            4   C8y C    29.4645  -17.7270
            5   C8x C    30.6604  -19.8200
            6   C1y C    27.0378  -17.7192
            7   C1x C    28.2493  -17.0245
            8   C8x C    30.6680  -17.0343
            9   C8x C    31.8720  -19.1253
            10  C8x C    31.8732  -17.7311
            11  N1b N    23.4099  -19.8234
            12  C1c C    22.1992  -19.1275
            13  C7a C    22.1933  -17.7238
            14  C1b C    20.9826  -19.8351
            15  O7a O    23.4099  -17.0219
            16  O6a O    20.9709  -17.0277
            17  C1b C    19.7661  -19.1450
            18  C1b C    23.4040  -15.6182
            19  C8y C    18.5554  -19.8351
            20  C1a C    22.1875  -14.9223
            21  C8x C    18.5554  -21.2506
            22  C8x C    17.3506  -19.1450
            23  C8x C    17.3506  -21.9582
            24  C8x C    16.1282  -19.8351
            25  C8x C    16.1282  -21.2506
            26  C1c C    24.6167  -19.1187
            27  C5a C    25.8252  -19.8183
            28  O5a O    25.8252  -21.2177
            29  C1a C    24.6140  -17.7194
            30  C6a C    27.0266  -16.3129
            31  O6a O    28.2329  -15.6036
            32  O6a O    25.8093  -15.6229
            33  X   Cl   29.6328  -21.1116
BOND        34
            1     8  10 2
            2     6   7 1
            3     9  10 1
            4    11  12 1
            5    12  13 1 #Up
            6    12  14 1
            7    13  15 1
            8    13  16 2
            9    14  17 1
            10   15  18 1
            11   17  19 1
            12   18  20 1
            13   19  21 1
            14   19  22 2
            15   21  23 2
            16   22  24 1
            17   23  25 1
            18   24  25 2
            19    1   2 1
            20   11  26 1
            21    1   3 1
            22   26  27 1
            23   27   3 1
            24    2   4 2
            25   27  28 2
            26    2   5 1
            27   26  29 1 #Up
            28    3   6 1
            29    6  30 1 #Down
            30    4   7 1
            31   30  31 1
            32    4   8 1
            33   30  32 2
            34    5   9 2
///
ENTRY       C07341                      Compound
NAME        Oxamniquine
FORMULA     C14H21N3O3
MASS        279.1583
REMARK      Same as: D00460
DBLINKS     CAS: 21738-42-1
            PubChem: 9548
            NIKKAJI: J11.157K
ATOM        20
            1   C8y C    23.8585  -17.0043
            2   C8y C    23.8469  -18.4035
            3   C8x C    22.6459  -16.2989
            4   N1x N    25.0770  -16.3163
            5   C8x C    22.6283  -19.0972
            6   C1x C    25.0537  -19.1089
            7   C8y C    21.4274  -16.9868
            8   C1y C    26.2839  -17.0218
            9   C8y C    21.4215  -18.3919
            10  C1x C    26.2722  -18.4209
            11  N2b N    20.2263  -16.2872 #+
            12  C1b C    27.5024  -16.3339
            13  C1b C    20.2089  -19.0915
            14  O3a O    19.0078  -16.9752
            15  O3a O    20.2322  -14.8820 #-
            16  N1b N    28.7093  -17.0393
            17  O1a O    18.9961  -18.3802
            18  C1c C    29.9219  -16.3513
            19  C1a C    31.1346  -17.0567
            20  C1a C    29.8694  -14.9463
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 2
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20    7   9 1
            21    8  10 1
///
ENTRY       C07342                      Compound
NAME        Quinethazone
FORMULA     C10H12ClN3O3S
MASS        289.0288
REMARK      Same as: D00461
DBLINKS     CAS: 73-49-4
            PubChem: 9549
            NIKKAJI: J1.429J
ATOM        18
            1   C8y C    25.3928  -19.8397
            2   C8y C    25.3928  -18.4507
            3   N1x N    26.6008  -20.5341
            4   C8x C    24.1788  -20.5341
            5   C8x C    24.1788  -17.7504
            6   C5x C    26.6008  -17.7504
            7   C1y C    27.8088  -19.8397
            8   C8y C    22.9650  -19.8397
            9   C8y C    22.9650  -18.4507
            10  N1x N    27.8088  -18.4507
            11  O5x O    26.6008  -16.3322
            12  C1b C    29.0343  -20.5341
            13  X   Cl   21.7453  -20.5341
            14  S4a S    21.7453  -17.7504
            15  C1a C    30.2423  -19.8221
            16  N1a N    20.5315  -17.0442
            17  O3c O    21.0450  -18.9642
            18  O3c O    22.4515  -16.5307
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   14  18 2
            18    7  10 1
            19    8   9 1
///
ENTRY       C07343                      Compound
NAME        2-Hydroxyphytanoyl-CoA
FORMULA     C41H74N7O18P3S
MASS        1077.4024
REACTION    R05722
ENZYME      1.14.11.18
DBLINKS     PubChem: 9550
            ChEBI: 15475
            NIKKAJI: J676.262J
ATOM        70
            1   N4y N    -1.1586    1.9655
            2   C1y C    -1.3517    1.1552
            3   C8y C    -1.9759    1.9655
            4   C8x C    -1.1586    2.4379
            5   C1y C    -1.4931    0.7138
            6   O2x O    -1.7414    1.4379
            7   C8y C    -1.9759    2.4379
            8   N5x N    -2.3897    1.7276
            9   N5x N    -1.5690    2.6759
            10  C1y C    -1.9724    0.7138
            11  O1a O    -1.2241    0.3345
            12  C1y C    -2.1207    1.1621
            13  C8y C    -2.3897    2.6759
            14  C8x C    -2.7931    1.9655
            15  O2b O    -2.2103    0.3793
            16  C1b C    -2.5586    1.2966
            17  N5x N    -2.7931    2.4379
            18  N1a N    -2.3897    3.1414
            19  P1b P    -2.7103    0.3828
            20  O2b O    -3.1966    0.9966
            21  O1c O    -2.6724    0.8276
            22  O1c O    -3.1655    0.3690
            23  O1c O    -2.7138   -0.0897
            24  P1b P    -3.9483    0.9862
            25  O2c O    -3.9483   -0.0034
            26  O1c O    -3.9414    1.4621
            27  O1c O    -4.4138    0.9966
            28  P1b P    -3.9414   -0.9552
            29  O2b O    -3.4552   -0.9483
            30  O1c O    -3.9517   -1.5103
            31  O1c O    -4.4103   -0.9483
            32  C1b C    -3.0517   -0.7138
            33  C1d C    -2.6483   -0.9483
            34  C1c C    -2.2414   -0.7138
            35  C1a C    -2.6414   -1.3828
            36  C1a C    -2.6552   -0.4655
            37  C5a C    -1.8379   -0.9483
            38  O1a O    -2.2414   -0.2414
            39  N1b N    -1.4310   -0.7138
            40  O5a O    -1.8379   -1.4138
            41  C1b C    -1.0310   -0.9483
            42  C1b C    -0.6207   -0.7138
            43  C5a C    -0.2172   -0.9483
            44  N1b N     0.1897   -0.7138
            45  O5a O    -0.2172   -1.4138
            46  C1b C     0.5931   -0.9483
            47  C1b C     1.0000   -0.7138
            48  S2a S     1.3828   -0.9724
            49  C5a C     1.7966   -0.7586
            50  C1c C     2.1897   -1.0103
            51  O5a O     1.7897   -0.2552
            52  C1c C     2.5966   -0.7793
            53  O1a O     2.1759   -1.4759
            54  C1b C     3.0000   -1.0138
            55  C1a C     2.5966   -0.3138
            56  C1b C     3.4103   -0.7793
            57  C1b C     3.8103   -1.0138
            58  C1c C     4.2172   -0.7793
            59  C1b C     4.6207   -1.0138
            60  C1a C     4.2172   -0.3138
            61  C1b C     5.0276   -0.7793
            62  C1b C     5.4310   -1.0138
            63  C1c C     5.8345   -0.7793
            64  C1b C     6.2448   -1.0138
            65  C1a C     5.8345   -0.3138
            66  C1b C     6.6483   -0.7793
            67  C1b C     7.0517   -1.0138
            68  C1c C     7.4552   -0.7793
            69  C1a C     7.8621   -1.0138
            70  C1a C     7.4552   -0.3138
BOND        72
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 1
            53   52  54 1
            54   52  55 1 #Up
            55   54  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   58  60 1 #Down
            60   59  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   63  65 1 #Down
            65   64  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   68  70 1
            70    7   9 1
            71   10  12 1
            72   14  17 1
///
ENTRY       C07344                      Compound
NAME        3-Hydroxyquinine
FORMULA     C20H24N2O3
MASS        340.1787
REMARK
REACTION    R05727
ENZYME      1.14.13.67
DBLINKS     CAS: 78549-61-8
            PubChem: 9551
            ChEBI: 17685
            NIKKAJI: J410.729B
ATOM        25
            1   C8y C    36.4349  -25.7774
            2   C8y C    37.7223  -25.0810
            3   C8y C    36.4991  -27.1760
            4   C8x C    35.2994  -25.0752
            5   C1c C    37.7280  -23.6824
            6   C8x C    38.9336  -25.7832
            7   C8x C    35.2994  -27.8783
            8   N5x N    37.7106  -27.8783
            9   C8y C    34.0821  -25.7774
            10  C1y C    38.9453  -22.9858
            11  O1a O    36.5166  -22.9741
            12  C8x C    38.9277  -27.1877
            13  C8x C    34.0821  -27.1760
            14  O2a O    32.8707  -25.0752
            15  N1y N    40.3791  -22.1139
            16  C1x C    38.2137  -21.9501
            17  C1a C    32.8707  -23.6764
            18  C1x C    40.3791  -20.8790
            19  C1x C    41.8773  -22.9156
            20  C1y C    39.6241  -21.1132
            21  C1z C    39.6299  -20.1242
            22  C1x C    41.1807  -21.8096
            23  C2b C    39.1034  -18.8251
            24  O1a O    40.6131  -19.1236
            25  C2a C    39.9636  -17.7191
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 1 #Up
            23   21  24 1
            24   23  25 2
            25    8  12 2
            26    9  13 2
            27   20  21 1
            28   20  22 1
///
ENTRY       C07345                      Compound
NAME        Betaine aldehyde hydrate
FORMULA     C5H14NO2
MASS        120.1025
REACTION    R05739
ENZYME      1.14.15.7
DBLINKS     PubChem: 9552
            NIKKAJI: J2.765.028G
ATOM        8
            1   C1a C    33.5963  -23.4800
            2   N1d N    34.8025  -22.7817 #+
            3   C1b C    36.0158  -23.4800
            4   C1c C    37.2288  -22.7817
            5   O1a O    38.4421  -23.4800
            6   C1a C    34.7954  -21.3780
            7   C1a C    35.1693  -24.1360
            8   O1a O    37.2288  -21.3817
BOND        7
            1     3   4 1
            2     1   2 1
            3     4   5 1
            4     2   6 1
            5     2   3 1
            6     2   7 1
            7     4   8 1
///
ENTRY       C07346                      Compound
NAME        Oxandrolone
FORMULA     C19H30O3
MASS        306.2195
REMARK      Same as: D00462
DBLINKS     CAS: 53-39-4
            PubChem: 9553
            LipidBank: SST0278
            NIKKAJI: J1.367F
ATOM        22
            1   C1y C    26.1861  -17.6636
            2   C1y C    25.0132  -16.9750
            3   C1y C    27.3706  -16.9984
            4   C1x C    26.1861  -19.0231
            5   C1z C    23.8228  -17.6519
            6   C1x C    25.0249  -15.6153
            7   C1z C    27.3706  -15.6387
            8   C1x C    29.7280  -16.9984
            9   C1x C    25.0016  -19.7000
            10  C1y C    23.8170  -19.0114
            11  C1x C    22.6558  -16.9691
            12  C1a C    23.8111  -16.4149
            13  C1x C    26.2035  -14.9501
            14  C1z C    28.5493  -14.9618
            15  C1a C    27.3997  -14.2734
            16  C1x C    29.7280  -15.6387
            17  C1x C    22.6558  -19.6942
            18  O7x O    21.4713  -17.6519
            19  C1a C    29.7922  -14.4017
            20  O1a O    28.5493  -13.5323
            21  C7x C    21.4713  -19.0114
            22  O6a O    20.2925  -19.6942
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1 #Down
            19   14  20 1 #Up
            20   17  21 1
            21   21  22 2
            22    7  13 1
            23    9  10 1
            24   14  16 1
            25   18  21 1
///
ENTRY       C07347                      Compound
NAME        Thiophene-2-carbonyl-CoA
FORMULA     C26H38N7O17P3S2
MASS        877.0978
REACTION    R05742
ENZYME      1.14.99.35
DBLINKS     PubChem: 9554
            ChEBI: 15542
            NIKKAJI: J2.765.029E
ATOM        55
            1   N4y N     0.6103    2.8586
            2   C1y C     0.2966    1.5483
            3   C8y C    -0.7103    2.8586
            4   C8x C     0.6103    3.6241
            5   C1y C     0.0690    0.8310
            6   O2x O    -0.3345    2.0035
            7   C8y C    -0.7103    3.6241
            8   N5x N    -1.3793    2.4759
            9   N5x N    -0.0552    4.0069
            10  C1y C    -0.7069    0.8310
            11  O1a O     0.5069    0.2207
            12  C1y C    -0.9483    1.5552
            13  C8y C    -1.3793    3.9966
            14  C8x C    -2.0379    2.8586
            15  O2b O    -1.0897    0.2931
            16  C1b C    -1.6517    1.7759
            17  N5x N    -2.0379    3.6241
            18  N1a N    -1.3828    4.7552
            19  P1b P    -1.9000    0.2966
            20  O2b O    -2.6862    1.2897
            21  O1c O    -1.8414    1.0207
            22  O1c O    -2.6379    0.2759
            23  O1c O    -1.9035   -0.4621
            24  P1b P    -3.9000    1.2724
            25  O2c O    -3.9000   -0.3276
            26  O1c O    -3.8931    2.0448
            27  O1c O    -4.6517    1.2897
            28  P1b P    -3.8931   -1.8655
            29  O2b O    -3.1034   -1.8517
            30  O1c O    -3.9069   -2.7621
            31  O1c O    -4.6483   -1.8517
            32  C1b C    -2.4517   -1.4759
            33  C1d C    -1.7966   -1.8517
            34  C1c C    -1.1414   -1.4759
            35  C1a C    -1.7897   -2.5552
            36  C1a C    -1.8103   -1.0724
            37  C5a C    -0.4897   -1.8517
            38  O1a O    -1.1414   -0.7138
            39  N1b N     0.1724   -1.4759
            40  O5a O    -0.4897   -2.6069
            41  C1b C     0.8207   -1.8517
            42  C1b C     1.4793   -1.4759
            43  C5a C     2.1310   -1.8517
            44  N1b N     2.7897   -1.4759
            45  O5a O     2.1310   -2.6069
            46  C1b C     3.4414   -1.8517
            47  C1b C     4.1034   -1.4759
            48  S2a S     4.7552   -1.8586
            49  C5a C     5.4172   -1.4828
            50  C8y C     6.0724   -1.8655
            51  O5a O     5.4207   -0.7207
            52  C8x C     6.3241   -2.6345
            53  S2x S     6.7310   -1.3897
            54  C8x C     7.1345   -2.6345
            55  C8x C     7.3862   -1.8655
BOND        58
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   50  53 1
            53   52  54 1
            54   53  55 1
            55    7   9 1
            56   10  12 1
            57   14  17 1
            58   54  55 2
///
ENTRY       C07348                      Compound
NAME        5-Hydroxythiophene-2-carbonyl-CoA
FORMULA     C26H38N7O18P3S2
MASS        893.0928
REACTION    R05742
ENZYME      1.14.99.35
DBLINKS     PubChem: 9555
            ChEBI: 15502
            NIKKAJI: J2.765.030I
ATOM        56
            1   N4y N     0.4448    2.7655
            2   C1y C     0.1448    1.5103
            3   C8y C    -0.8207    2.7655
            4   C8x C     0.4448    3.4966
            5   C1y C    -0.0759    0.8241
            6   O2x O    -0.4586    1.9448
            7   C8y C    -0.8207    3.4966
            8   N5x N    -1.4621    2.3966
            9   N5x N    -0.1897    3.8621
            10  C1y C    -0.8172    0.8241
            11  O1a O     0.3448    0.2379
            12  C1y C    -1.0483    1.5172
            13  C8y C    -1.4621    3.8621
            14  C8x C    -2.0897    2.7655
            15  O2b O    -1.1828    0.3103
            16  C1b C    -1.7207    1.7310
            17  N5x N    -2.0897    3.4966
            18  N1a N    -1.4621    4.5793
            19  P1b P    -1.9586    0.3138
            20  O2b O    -2.7103    1.2621
            21  O1c O    -1.9035    1.0069
            22  O1c O    -2.6655    0.2931
            23  O1c O    -1.9621   -0.4138
            24  P1b P    -3.8724    1.2448
            25  O2c O    -3.8724   -0.2862
            26  O1c O    -3.8655    1.9862
            27  O1c O    -4.5931    1.2621
            28  P1b P    -3.8655   -1.7586
            29  O2b O    -3.1103   -1.7448
            30  O1c O    -3.8793   -2.6172
            31  O1c O    -4.5897   -1.7448
            32  C1b C    -2.4897   -1.3828
            33  C1d C    -1.8586   -1.7448
            34  C1c C    -1.2345   -1.3828
            35  C1a C    -1.8517   -2.4172
            36  C1a C    -1.8724   -0.9966
            37  C5a C    -0.6069   -1.7448
            38  O1a O    -1.2345   -0.6552
            39  N1b N     0.0241   -1.3828
            40  O5a O    -0.6069   -2.4690
            41  C1b C     0.6448   -1.7448
            42  C1b C     1.2759   -1.3828
            43  C5a C     1.9000   -1.7448
            44  N1b N     2.5276   -1.3828
            45  O5a O     1.9000   -2.4690
            46  C1b C     3.1552   -1.7448
            47  C1b C     3.7862   -1.3828
            48  S2a S     4.4138   -1.7483
            49  C5a C     5.0586   -1.4379
            50  C8y C     5.6724   -1.7552
            51  O5a O     5.0483   -0.6621
            52  S2x S     6.3035   -1.3035
            53  C8x C     5.9138   -2.4966
            54  C8y C     6.9310   -1.7552
            55  C8x C     6.6897   -2.4966
            56  O1a O     7.6828   -1.5138
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 1
            54   53  55 1
            55   54  56 1
            56    7   9 1
            57   10  12 1
            58   14  17 1
            59   54  55 2
///
ENTRY       C07349                      Compound
NAME        3'-Demethylstaurosporine;
            3'-Demethoxy-3'-hydroxystaurosporine
FORMULA     C27H24N4O3
MASS        452.1848
REACTION    R05757
ENZYME      2.1.1.139
DBLINKS     CAS: 161743-35-7
            PubChem: 9556
            ChEBI: 15692
            NIKKAJI: J647.144G
ATOM        34
            1   C8y C    24.6400  -15.7500
            2   C8y C    23.3100  -15.7500
            3   C8y C    25.2700  -14.5600
            4   N4y N    25.3400  -16.9400
            5   C8y C    22.5400  -14.5600
            6   N4y N    22.6100  -16.9400
            7   C8y C    24.5700  -13.3700
            8   C8y C    26.6000  -14.7700
            9   C1y C    25.3400  -18.4800
            10  C8y C    26.8100  -16.1000
            11  C8y C    23.2400  -13.3700
            12  C8y C    21.1400  -14.9100
            13  C8y C    21.0700  -16.3100
            14  C1z C    22.9600  -18.4800
            15  C5x C    24.9900  -12.0400
            16  C8x C    27.6500  -13.9300
            17  O2x O    24.1500  -17.7800
            18  C1x C    25.3400  -19.8800
            19  C8x C    28.0700  -16.5900
            20  C1x C    22.8200  -12.0400
            21  C8x C    19.9500  -14.0700
            22  C8x C    19.8100  -16.9400
            23  C1y C    22.9600  -19.8800
            24  N1x N    23.8700  -11.2700
            25  C8x C    28.9100  -14.4200
            26  C1y C    24.1500  -20.5100
            27  C8x C    29.1200  -15.7500
            28  C8x C    18.6900  -14.7000
            29  C8x C    18.6200  -16.1000
            30  N1b N    24.1500  -21.9100
            31  O5x O    26.3200  -11.6200
            32  C1a C    21.5600  -18.6200
            33  O1a O    21.7700  -20.5100
            34  C1a C    22.8900  -22.6100
BOND        41
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    8  16 1
            16    9  17 1
            17    9  18 1
            18   10  19 1
            19   11  20 1
            20   12  21 1
            21   13  22 1
            22   14  23 1
            23   15  24 1
            24   16  25 2
            25   18  26 1
            26   19  27 2
            27   21  28 2
            28   22  29 2
            29   26  30 1 #Up
            30    7  11 2
            31    8  10 2
            32   12  13 2
            33   14  17 1
            34   20  24 1
            35   23  26 1
            36   25  27 1
            37   28  29 1
            38   15  31 2
            39   14  32 1 #Down
            40   23  33 1 #Up
            41   30  34 1
///
ENTRY       C07350                      Compound
NAME        3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one
FORMULA     C11H14O4
MASS        210.0892
REACTION    R05331
ENZYME      2.3.1.156
DBLINKS     PubChem: 9557
            ChEBI: 15951
            3DMET: B01088
            NIKKAJI: J477.910J
ATOM        15
            1   C8y C    -0.2379   -0.0276
            2   C5a C     0.4759   -0.4379
            3   C8y C    -0.2379    0.7966
            4   C8y C    -0.9517   -0.4414
            5   C1b C     1.1897   -0.0276
            6   O5a O     0.4793   -1.2621
            7   C8x C    -0.9517    1.2103
            8   O1a O     0.4759    1.2103
            9   C8x C    -1.6655   -0.0310
            10  O1a O    -0.9483   -1.2655
            11  C1c C     1.9035   -0.4379
            12  C8y C    -1.6655    0.7966
            13  C1a C     2.6138   -0.0276
            14  C1a C     1.9035   -1.2621
            15  O1a O    -2.3828    1.2069
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    7  12 2
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15    9  12 1
///
ENTRY       C07351                      Compound
NAME        Phlorisobutyrophenone
DBLINKS     PubChem: 9558
///
ENTRY       C07354                      Compound
NAME        (7S,8S)-DiHODE;
            (9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoic acid;
            (9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoate
FORMULA     C18H32O4
MASS        312.2301
REMARK
REACTION    R07062
PATHWAY     ko00591  Linoleic acid metabolism
ENZYME      1.13.11.44
DBLINKS     PubChem: 9559
            ChEBI: 15658
            LIPIDMAPS: LMFA01050344
            3DMET: B02118
            NIKKAJI: J992.156G
ATOM        22
            1   C1c C    34.8040  -22.4306
            2   C1c C    36.0140  -23.1228
            3   C1b C    33.5878  -23.1291
            4   O1a O    34.7979  -21.0272
            5   C2b C    37.2241  -22.4242
            6   O1a O    36.0140  -24.5262
            7   C1b C    32.3780  -22.4367
            8   C2b C    38.6273  -22.4242
            9   C1b C    31.1680  -23.1353
            10  C1b C    39.8434  -23.1166
            11  C1b C    29.9518  -22.4431
            12  C2b C    41.0535  -22.4181
            13  C1b C    28.7417  -23.1477
            14  C2b C    42.4568  -22.4181
            15  C6a C    27.5317  -22.4492
            16  C1b C    43.6667  -23.1103
            17  O6a O    26.3155  -23.1541
            18  O6a O    27.5256  -21.0460
            19  C1b C    44.8767  -22.4056
            20  C1b C    46.0929  -23.1041
            21  C1b C    47.3029  -22.3993
            22  C1a C    48.5191  -23.0978
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
///
ENTRY       C07355                      Compound
NAME        (9Z)-(7S,8S)-Dihydroxyoctadecenoic acid;
            (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoic acid;
            (Z)-(7S,8S)-Dihydroxyoctadeca-9-enoate
FORMULA     C18H34O4
MASS        314.2457
REMARK
DBLINKS     PubChem: 9560
            LIPIDMAPS: LMFA01050345
            3DMET: B02119
            NIKKAJI: J2.765.043K
ATOM        22
            1   C1c C    -1.0586    0.1414
            2   C1c C    -0.3828   -0.2448
            3   C1b C    -1.7345   -0.2483
            4   O1a O    -1.0586    0.9241
            5   C2b C     0.2931    0.1483
            6   O1a O    -0.3793   -1.0276
            7   C1b C    -2.4103    0.1379
            8   C2b C     1.0759    0.1483
            9   C1b C    -3.0862   -0.2517
            10  C1b C     1.7517   -0.2448
            11  C1b C    -3.7621    0.1345
            12  C1b C     2.4310    0.1483
            13  C1b C    -4.4379   -0.2552
            14  C1b C     3.1069   -0.2448
            15  C6a C    -5.1138    0.1310
            16  C1b C     3.7828    0.1483
            17  O6a O    -5.7897   -0.2621
            18  O6a O    -5.1172    0.9138
            19  C1b C     4.4586   -0.2448
            20  C1b C     5.1345    0.1483
            21  C1b C     5.8103   -0.2448
            22  C1a C     6.4862    0.1483
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
///
ENTRY       C07356                      Compound
NAME        Oxaprozin
FORMULA     C18H15NO3
MASS        293.1052
REMARK      Same as: D00463
DBLINKS     CAS: 21256-18-8
            PubChem: 9561
            NIKKAJI: J10.781F
ATOM        22
            1   C8y C    25.9105  -17.0180
            2   C1b C    27.3066  -17.0180
            3   N5x N    25.0727  -15.9011
            4   C8y C    23.7231  -16.3199
            5   C8y C    23.7231  -17.7161
            6   O2x O    25.0727  -18.1350
            7   C8x C    20.0931  -14.2257
            8   C8x C    20.0931  -15.6218
            9   C8x C    21.3031  -16.3199
            10  C8y C    22.5130  -15.6218
            11  C8x C    22.5130  -14.2257
            12  C8x C    21.3031  -13.4810
            13  C8x C    20.0931  -18.4142
            14  C8x C    20.0931  -19.8104
            15  C8x C    21.3031  -20.5085
            16  C8x C    22.5130  -19.8104
            17  C8y C    22.5130  -18.4142
            18  C8x C    21.3031  -17.7161
            19  C1b C    28.0047  -15.8079
            20  C6a C    29.4009  -15.8079
            21  O6a O    30.0990  -14.5979
            22  O6a O    30.0990  -17.0180
BOND        24
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   10   4 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   17   5 1
            21    2  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 2
///
ENTRY       C07357                      Compound
NAME        (9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoic acid;
            (9Z,12Z,15Z)-(7S,8S)-Dihydroxyoctadeca-9,12,15-trienoate
FORMULA     C18H30O4
MASS        310.2144
REMARK
DBLINKS     PubChem: 9562
            LIPIDMAPS: LMFA01050346
            3DMET: B02120
            NIKKAJI: J997.713I
ATOM        22
            1   C1c C    -1.0828    0.1207
            2   C1c C    -0.4172   -0.2586
            3   C1b C    -1.7483   -0.2655
            4   O1a O    -1.0828    0.8897
            5   C2b C     0.2448    0.1241
            6   O1a O    -0.4172   -1.0276
            7   C1b C    -2.4103    0.1172
            8   C2b C     1.0138    0.1241
            9   C1b C    -3.0759   -0.2690
            10  C1b C     1.6793   -0.2552
            11  C1b C    -3.7379    0.1138
            12  C2b C     2.3448    0.1276
            13  C1b C    -4.4034   -0.2724
            14  C2b C     3.1138    0.1276
            15  C6a C    -5.0690    0.1103
            16  C1b C     3.7759   -0.2517
            17  O6a O    -5.7310   -0.2759
            18  O6a O    -5.0690    0.8793
            19  C2b C     4.4414    0.1310
            20  C2b C     5.2103    0.1310
            21  C1b C     5.8793   -0.2517
            22  C1a C     6.5448    0.1345
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 2
            20   20  21 1
            21   21  22 1
///
ENTRY       C07359                      Compound
NAME        Oxazepam
FORMULA     C15H11ClN2O2
MASS        286.0509
REMARK      Same as: D00464
DBLINKS     CAS: 604-75-1
            PubChem: 9563
            ChEBI: 7823
            NIKKAJI: J3.308A
ATOM        20
            1   C2y C    32.5500  -17.0100
            2   C8y C    31.7100  -15.8900
            3   C8y C    32.0600  -14.5600
            4   N1x N    33.3200  -14.0000
            5   N2x N    33.9500  -17.0100
            6   C5x C    34.5800  -14.6300
            7   C1y C    34.8600  -15.9600
            8   C8x C    31.0100  -13.5800
            9   C8x C    29.6800  -14.0000
            10  C8y C    29.3300  -15.3300
            11  C8x C    30.3800  -16.3100
            12  O1a O    36.1900  -16.3800
            13  O5x O    35.6300  -13.6500
            14  X   Cl   28.0000  -15.7500
            15  C8y C    31.9200  -18.2700
            16  C8x C    30.5200  -18.2700
            17  C8x C    29.8200  -19.4600
            18  C8x C    30.5200  -20.7200
            19  C8x C    31.9200  -20.7200
            20  C8x C    32.6200  -19.4600
BOND        22
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 1
            14    6  13 2
            15   10  14 1
            16    1  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
///
ENTRY       C07360                      Compound
NAME        Oxybutynin
FORMULA     C22H31NO3
MASS        357.2304
REMARK      Same as: D00465
COMMENT     parasympatholytic
DBLINKS     CAS: 5633-20-5
            PubChem: 9564
            ChEBI: 7856
            NIKKAJI: J8.038A
ATOM        26
            1   C3b C    23.9715  -20.0691
            2   C1b C    25.1864  -20.7705
            3   O7a O    26.4015  -20.0691
            4   C7a C    27.6165  -20.7705
            5   C1d C    28.8315  -20.0691
            6   C8y C    30.0466  -20.7705
            7   C8x C    31.2616  -20.0691
            8   C8x C    32.4765  -20.7705
            9   C8x C    30.0466  -22.1735
            10  C8x C    31.2616  -22.8750
            11  C8x C    32.4765  -22.1735
            12  C1y C    28.8315  -18.6661
            13  C1x C    30.0316  -17.9731
            14  C1x C    30.0315  -16.5701
            15  C1x C    28.8165  -15.8687
            16  C1x C    27.6163  -16.5617
            17  C1x C    27.6164  -17.9647
            18  O1a O    30.0466  -19.3676
            19  O6a O    27.6165  -22.1735
            20  C3b C    22.7565  -19.3676
            21  C1b C    21.5414  -18.6661
            22  N1c N    20.3077  -19.3786
            23  C1b C    19.0999  -18.6814
            24  C1b C    20.3080  -20.7704
            25  C1a C    17.9151  -19.3657
            26  C1a C    19.1049  -21.4654
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     6   9 2
            9     9  10 1
            10   10  11 2
            11    8  11 1
            12    5  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19    5  18 1
            20    4  19 2
            21    1  20 3
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 1
            26   23  25 1
            27   24  26 1
///
ENTRY       C07361                      Compound
NAME        Piperacillin sodium;
            Pipracil
FORMULA     C23H26N5O7S. Na
MASS        539.1451
REMARK      Same as: D00466
DBLINKS     CAS: 59703-84-3
            PubChem: 9565
            ChEBI: 8233
            NIKKAJI: J18.443H
ATOM        37
            1   C1y C    29.3046  -18.6323
            2   C5x C    29.3046  -20.0317
            3   N1y N    30.7040  -20.0317
            4   C1y C    30.7040  -18.6323
            5   C1y C    32.0336  -20.4515
            6   C1z C    32.8731  -19.3321
            7   S2x S    32.0336  -18.2126
            8   C1a C    33.8527  -20.3116
            9   C1a C    33.8527  -18.3524
            10  C6a C    32.5233  -21.8508
            11  O7a O    33.9226  -21.8508 #-
            12  O6a O    31.6837  -22.9703
            13  N1b N    28.1152  -17.9327
            14  C5a C    26.9258  -18.6323
            15  O5x O    28.1152  -20.7314
            16  O5a O    26.9258  -20.0317
            17  C1c C    25.6664  -17.9327
            18  C8y C    25.6664  -16.5332
            19  C8x C    26.9258  -15.8336
            20  C8x C    26.9258  -14.4343
            21  C8x C    25.6664  -13.7345
            22  C8x C    24.4768  -14.4343
            23  C8x C    24.4768  -15.8336
            24  N1b N    24.4768  -18.6323
            25  C5a C    23.2874  -17.9327
            26  O5a O    23.2874  -16.5332
            27  N1y N    22.0423  -18.6444
            28  C5x C    20.8273  -17.9429
            29  C5x C    19.6122  -18.6444
            30  N1y N    19.6122  -20.0474
            31  C1x C    20.8273  -20.7489
            32  C1x C    22.0423  -20.0474
            33  C1b C    18.3951  -20.7500
            34  C1a C    17.2148  -20.0685
            35  O5x O    18.4140  -17.9527
            36  O5x O    20.8271  -16.5618
            37  Z   Na   35.4763  -21.8232 #+
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1 #Down
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   17  24 1
            28   25  26 2
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   27  32 1
            36   30  33 1
            37   33  34 1
            38   29  35 2
            39   28  36 2
///
ENTRY       C07362                      Compound
NAME        Pipobroman
FORMULA     C10H16Br2N2O2
MASS        353.9579
REMARK      Same as: D00467
DBLINKS     CAS: 54-91-1
            PubChem: 9566
            NIKKAJI: J4.157B
ATOM        16
            1   N1y N    23.3598  -18.4843
            2   C5a C    22.1438  -17.7885
            3   C1x C    23.3598  -19.8757
            4   C1x C    24.5817  -17.7885
            5   C1b C    20.9159  -18.4843
            6   O5a O    22.1438  -16.3736
            7   C1x C    24.5817  -20.5715
            8   C1x C    25.7743  -18.4843
            9   C1b C    19.7056  -17.7885
            10  N1y N    25.7743  -19.8757
            11  X   Br   18.5013  -18.4843
            12  C5a C    26.9962  -20.5715
            13  C1b C    28.2124  -19.8757
            14  O5a O    26.9962  -21.9864
            15  C1b C    29.4227  -20.5715
            16  X   Br   30.6504  -19.8757
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14   13  15 1
            15   15  16 1
            16    8  10 1
///
ENTRY       C07363                      Compound
NAME        Oxymetazoline;
            Afrin
FORMULA     C16H24N2O
MASS        260.1889
REMARK      Same as: D08322
DBLINKS     CAS: 1491-59-4
            PubChem: 9567
            NIKKAJI: J7.501I
ATOM        19
            1   C8y C    31.0100  -17.7800
            2   C8y C    29.7500  -18.4800
            3   C8y C    31.0100  -16.3800
            4   C1b C    32.2000  -18.4800
            5   C8y C    28.5600  -17.7800
            6   C1a C    29.7500  -19.8800
            7   C8x C    29.8200  -15.6800
            8   C1a C    32.2700  -15.6800
            9   C2y C    33.4600  -17.7800
            10  C8y C    28.5600  -16.3800
            11  O1a O    27.3700  -18.4800
            12  C1d C    27.3700  -15.6800
            13  C1a C    26.1800  -14.9100
            14  C1a C    26.6700  -16.8000
            15  C1a C    28.0000  -14.4900
            16  N2x N    33.4600  -16.3800
            17  N1x N    34.7900  -18.2000
            18  C1x C    35.6300  -17.0800
            19  C1x C    34.7900  -15.9600
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14   12  15 1
            15    7  10 2
            16    9  16 2
            17    9  17 1
            18   17  18 1
            19   18  19 1
            20   16  19 1
///
ENTRY       C07365            Obsolete  Compound
NAME        Transferred to D00469
///
ENTRY       C07366                      Compound
NAME        Prazepam
FORMULA     C19H17ClN2O
MASS        324.1029
REMARK      Same as: D00470
DBLINKS     CAS: 2955-38-6
            PubChem: 9570
            NIKKAJI: J3.397I
ATOM        23
            1   C2y C    32.5500  -18.5500
            2   C8y C    31.7100  -17.4300
            3   C8y C    32.0600  -16.1700
            4   N1y N    33.3200  -15.6100
            5   N2x N    33.8800  -18.5500
            6   C5x C    34.5100  -16.2400
            7   C1x C    34.7900  -17.5000
            8   C8x C    31.0100  -15.1900
            9   C8x C    29.7500  -15.6100
            10  C8y C    29.4000  -16.9400
            11  C8x C    30.4500  -17.8500
            12  O5x O    35.5600  -15.2600
            13  X   Cl   28.0700  -17.2900
            14  C8y C    31.9200  -19.8100
            15  C8x C    30.5200  -19.8100
            16  C1b C    33.3200  -14.2100
            17  C1y C    34.4400  -13.5800
            18  C8x C    29.8900  -20.9300
            19  C8x C    30.5200  -22.1900
            20  C8x C    31.9200  -22.1900
            21  C8x C    32.6200  -20.9300
            22  C1x C    36.1200  -13.5800
            23  C1x C    35.2800  -12.1100
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17    4  16 1
            18   16  17 1
            19   15  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   14  21 2
            24   17  22 1
            25   17  23 1
            26   22  23 1
///
ENTRY       C07367                      Compound
NAME        Praziquantel
FORMULA     C19H24N2O2
MASS        312.1838
REMARK      Same as: D00471
DBLINKS     CAS: 55268-74-1
            PubChem: 9571
            NIKKAJI: J2.787A
ATOM        23
            1   C8x C    27.8600  -19.6000
            2   C8x C    27.8600  -21.0000
            3   C8x C    29.0500  -21.7000
            4   C8y C    30.3100  -21.0000
            5   C8y C    30.3100  -19.6000
            6   C8x C    29.0500  -18.9000
            7   C1x C    31.5000  -21.7000
            8   C1x C    32.6900  -21.0000
            9   N1y N    32.6900  -19.6000
            10  C1y C    31.5000  -18.9000
            11  C5x C    33.9500  -18.9000
            12  C1x C    33.9500  -17.5000
            13  N1y N    32.6900  -16.8000
            14  C1x C    31.5000  -17.5000
            15  C5a C    32.6900  -15.4000
            16  O5a O    31.5000  -14.7000
            17  C1y C    33.9500  -14.7000
            18  O5x O    35.1400  -19.6000
            19  C1x C    35.1400  -15.4000
            20  C1x C    36.3300  -14.7000
            21  C1x C    36.3300  -13.3000
            22  C1x C    35.1400  -12.6000
            23  C1x C    33.9500  -13.3000
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   13  15 1
            18   15  16 2
            19   15  17 1
            20   11  18 2
            21   17  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   17  23 1
///
ENTRY       C07368                      Compound
NAME        Prazosin
FORMULA     C19H21N5O4
MASS        383.1594
REMARK      Same as: D08411
DBLINKS     CAS: 19216-56-9
            PubChem: 9572
            ChEBI: 8364
            NIKKAJI: J10.000E
ATOM        28
            1   C8y C    26.0190  -20.0449
            2   C8y C    26.0190  -18.6377
            3   C8x C    27.2449  -20.7512
            4   C8y C    24.8104  -20.7512
            5   N5x N    24.8104  -17.9547
            6   C8x C    27.2449  -17.9547
            7   C8y C    28.4477  -20.0449
            8   N5x N    23.6019  -20.0449
            9   N1a N    24.8104  -22.1525
            10  C8y C    23.6019  -18.6377
            11  C8y C    28.4477  -18.6377
            12  O2a O    29.6796  -20.7512
            13  N1y N    22.3934  -17.9547
            14  O2a O    29.6796  -17.9547
            15  C1a C    30.8822  -20.0390
            16  C1x C    22.3934  -16.5595
            17  C1x C    21.1731  -18.6377
            18  C1a C    30.8822  -18.6494
            19  C1x C    21.1731  -15.8529
            20  C1x C    19.9646  -17.9547
            21  N1y N    19.9646  -16.5595
            22  C5a C    18.7386  -15.8529
            23  C8y C    17.5243  -16.5595
            24  O5a O    18.7386  -14.4460
            25  C8x C    17.1507  -17.8906
            26  O2x O    16.3683  -15.7771
            27  C8x C    15.7202  -17.9314
            28  C8x C    15.2590  -16.6353
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28    7  11 1
            29    8  10 1
            30   20  21 1
            31   27  28 2
///
ENTRY       C07369                      Compound
NAME        Prednisolone
FORMULA     C21H28O5
MASS        360.1937
REMARK      Same as: D00472
DBLINKS     CAS: 50-24-8
            PubChem: 9573
            ChEBI: 8378
            LipidBank: SST0091
            NIKKAJI: J39.548J
ATOM        26
            1   C2x C    18.8829  -19.7684
            2   C5x C    18.8829  -21.1314
            3   C2x C    20.0633  -21.8129
            4   C2y C    21.2437  -21.1314
            5   C1z C    21.2437  -19.7684
            6   C2x C    20.0633  -19.0868
            7   C1x C    22.4241  -21.8129
            8   C1x C    23.6045  -21.1314
            9   C1y C    23.6045  -19.7684
            10  C1y C    22.4241  -19.0868
            11  C1y C    24.7850  -19.0868
            12  C1z C    24.7850  -17.7238
            13  C1x C    23.6045  -17.0423
            14  C1y C    22.4241  -17.7238
            15  C1x C    27.1457  -19.0868
            16  C1x C    27.1457  -17.7238
            17  C1z C    25.9654  -17.0423
            18  O5x O    17.7025  -21.8129
            19  C1a C    21.2437  -18.4053
            20  O1a O    21.2457  -17.0435
            21  C1a C    24.7850  -16.3608
            22  C5a C    25.9654  -15.4748
            23  O1a O    27.1457  -16.3608
            24  C1b C    27.1497  -14.7911
            25  O5a O    24.7889  -14.7955
            26  O1a O    28.3156  -15.4643
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
///
ENTRY       C07370                      Compound
NAME        Prednisone
FORMULA     C21H26O5
MASS        358.178
REMARK
DBLINKS     CAS: 53-03-2
            PubChem: 9574
            ChEBI: 8382
            LipidBank: SST0092
            NIKKAJI: J4.137H
ATOM        26
            1   C2x C    17.8329  -19.7684
            2   C5x C    17.8329  -21.1314
            3   C2x C    19.0133  -21.8129
            4   C2y C    20.1937  -21.1314
            5   C1z C    20.1937  -19.7684
            6   C2x C    19.0133  -19.0868
            7   C1x C    21.3741  -21.8129
            8   C1x C    22.5545  -21.1314
            9   C1y C    22.5545  -19.7684
            10  C1y C    21.3741  -19.0868
            11  C1y C    23.7350  -19.0868
            12  C1z C    23.7350  -17.7238
            13  C1x C    22.5545  -17.0423
            14  C5x C    21.3741  -17.7238
            15  C1x C    26.0957  -19.0868
            16  C1x C    26.0957  -17.7238
            17  C1z C    24.9154  -17.0423
            18  O5x O    16.6525  -21.8129
            19  C1a C    20.1937  -18.4053
            20  O5x O    20.1957  -17.0435
            21  C1a C    23.7350  -16.3608
            22  C5a C    24.9154  -15.4748
            23  O1a O    26.0957  -16.3608
            24  C1b C    26.0997  -14.7911
            25  O5a O    23.7389  -14.7955
            26  O1a O    27.2656  -15.4643
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 2
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
///
ENTRY       C07371                      Compound
NAME        Primidone;
            5-Phenyl-5-ethyl-Hexahydropyrimidine-4,6-dione
FORMULA     C12H14N2O2
MASS        218.1055
REMARK      Same as: D00474
DBLINKS     CAS: 125-33-7
            PubChem: 9575
            NIKKAJI: J3.260C
ATOM        16
            1   C1z C    22.4914  -18.6613
            2   C8y C    23.6964  -17.9536
            3   C5x C    21.2571  -17.9768
            4   C5x C    22.4914  -20.0653
            5   C1b C    23.6964  -19.3574
            6   C8x C    24.9073  -18.6379
            7   C8x C    23.7489  -16.5496
            8   N1x N    20.0522  -18.6613
            9   O5x O    21.2571  -16.5554
            10  N1x N    21.2571  -20.7673
            11  O5x O    23.6847  -20.7673
            12  C1a C    25.0946  -19.3574
            13  C8x C    26.1124  -17.9302
            14  C8x C    24.8839  -15.8417
            15  C1x C    20.0522  -20.0653
            16  C8x C    26.1007  -16.5320
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   13  16 2
            16   10  15 1
            17   14  16 1
///
ENTRY       C07372                      Compound
NAME        Probenecid
FORMULA     C13H19NO4S
MASS        285.1035
REMARK      Same as: D00475
DBLINKS     CAS: 57-66-9
            PubChem: 9576
            NIKKAJI: J1.382J
ATOM        19
            1   C8y C    23.5954  -17.3956
            2   S4a S    22.3946  -16.6962
            3   C8x C    23.5954  -18.7944
            4   C8x C    24.8135  -16.6962
            5   N1c N    21.1824  -17.3897
            6   O3c O    21.3922  -15.6995
            7   O3c O    23.3797  -15.6995
            8   C8x C    24.8135  -19.4996
            9   C8x C    26.0257  -17.3956
            10  C1b C    19.9702  -16.6904
            11  C1b C    21.1824  -18.7827
            12  C8y C    26.0257  -18.7944
            13  C1b C    18.7578  -17.3782
            14  C1b C    19.9702  -19.4762
            15  C6a C    27.2439  -19.4996
            16  C1a C    17.5456  -16.6845
            17  C1a C    19.9702  -20.8750
            18  O6a O    27.2439  -20.8984
            19  O6a O    28.4561  -18.7944
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 2
            19    9  12 1
///
ENTRY       C07373                      Compound
NAME        Probucol
FORMULA     C31H48O2S2
MASS        516.3096
REMARK      Same as: D00476
DBLINKS     CAS: 23288-49-5
            PubChem: 9577
            NIKKAJI: J20.410B
ATOM        35
            1   C1d C    29.1424  -20.4730
            2   C8y C    27.9303  -19.7622
            3   C1a C    30.3426  -21.1839
            4   C1a C    28.4373  -21.6849
            5   C1a C    29.8357  -19.2669
            6   C8y C    27.9420  -18.3578
            7   C8x C    26.7301  -20.4555
            8   C8y C    26.7359  -17.6587
            9   O1a O    29.1541  -17.6645
            10  C8y C    25.5240  -19.7505
            11  C1d C    26.7418  -16.2603
            12  C8x C    25.5240  -18.3520
            13  S2a S    24.3178  -20.4497
            14  C1a C    26.7359  -14.8619
            15  C1a C    28.1343  -16.2660
            16  C1a C    25.3317  -16.2660
            17  C1d C    23.1057  -19.7446
            18  S2a S    21.8939  -20.4381
            19  C1a C    24.0965  -18.7483
            20  C1a C    22.1095  -18.7483
            21  C8y C    20.6877  -19.7388
            22  C8x C    20.6936  -18.3230
            23  C8x C    19.4641  -20.4321
            24  C8y C    19.4699  -17.6238
            25  C8y C    18.2637  -19.7329
            26  C1d C    19.4699  -16.2253
            27  C8y C    18.2637  -18.3230
            28  C1d C    17.0519  -20.4321
            29  C1a C    19.4582  -14.8269
            30  C1a C    20.8683  -16.2311
            31  C1a C    18.0657  -16.2370
            32  O1a O    17.0459  -17.6238
            33  C1a C    15.8340  -21.1314
            34  C1a C    17.7452  -21.6442
            35  C1a C    16.3410  -19.2202
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     6   8 2
            8     6   9 1
            9     7  10 1
            10    8  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1
            15   11  16 1
            16   13  17 1
            17   17  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   28  34 1
            34   28  35 1
            35   10  12 2
            36   25  27 2
///
ENTRY       C07374            Obsolete  Compound
NAME        Transferred to D00477
///
ENTRY       C07375                      Compound
NAME        Procaine
FORMULA     C13H20N2O2
MASS        236.1525
REMARK      Same as: D08422
DBLINKS     CAS: 59-46-1
            PubChem: 9579
            ChEBI: 8430
            NIKKAJI: J4.603E
ATOM        17
            1   C8y C    20.6098  -17.9086
            2   C7a C    21.8228  -18.6025
            3   C8x C    20.6098  -16.5030
            4   C8x C    19.3969  -18.6084
            5   O7a O    23.0359  -17.9086
            6   O6a O    21.8228  -20.0079
            7   C8x C    19.3969  -15.7974
            8   C8x C    18.1897  -17.9143
            9   C1b C    24.2488  -18.5967
            10  C8y C    18.1838  -16.5030
            11  C1b C    25.4620  -17.9026
            12  N1a N    16.9649  -15.8031
            13  N1c N    26.6749  -18.5908
            14  C1b C    27.8764  -17.8910
            15  C1b C    26.6749  -19.9905
            16  C1a C    29.0893  -18.5850
            17  C1a C    27.8880  -20.6960
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  10 2
///
ENTRY       C07376            Obsolete  Compound
NAME        Transferred to D00478
///
ENTRY       C07377            Obsolete  Compound
NAME        Transferred to D00479
///
ENTRY       C07378                      Compound
NAME        Procyclidine
FORMULA     C19H29NO
MASS        287.2249
REMARK      Same as: D08425
DBLINKS     CAS: 77-37-2
            PubChem: 9582
            ChEBI: 8448
            NIKKAJI: J4.199H
ATOM        21
            1   N1y N     9.8700   -8.9600
            2   C1b C    11.0824   -8.2600
            3   C1b C    12.2949   -8.9600
            4   C1d C    13.5073   -8.2600
            5   C8y C    14.7197   -8.9600
            6   C8x C    15.9322   -8.2600
            7   C8x C    17.1446   -8.9600
            8   C1x C     8.6576   -8.2600
            9   C1x C     7.6172   -9.1968
            10  C1x C     8.1866  -10.4758
            11  C1x C     9.5789  -10.3294
            12  C1y C    13.5073   -6.8600
            13  C1x C    14.7218   -6.1588
            14  C1x C    14.7218   -4.7588
            15  C1x C    13.5093   -4.0588
            16  C1x C    12.2949   -4.7600
            17  C1x C    12.2949   -6.1600
            18  C8x C    14.7197  -10.3600
            19  C8x C    15.9322  -11.0600
            20  C8x C    17.1446  -10.3600
            21  O1a O    14.7197   -7.5600
BOND        23
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 2
            7     1   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    1  11 1
            12    4  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19    5  18 2
            20   18  19 1
            21   19  20 2
            22   20   7 1
            23    4  21 1
///
ENTRY       C07379                      Compound
NAME        Promazine
FORMULA     C17H20N2S
MASS        284.1347
REMARK      Same as: D08430
DBLINKS     CAS: 58-40-2
            PubChem: 9583
            ChEBI: 8459
            NIKKAJI: J2.805C
ATOM        20
            1   C8x C    26.9500  -18.2700
            2   C8x C    26.9500  -19.6700
            3   C8x C    28.1400  -20.3700
            4   C8y C    29.4000  -19.6700
            5   C8y C    29.4000  -18.2700
            6   C8x C    28.1400  -17.5000
            7   S2x S    30.5900  -20.3700
            8   C8y C    31.7800  -19.6700
            9   C8y C    31.7800  -18.2700
            10  N4y N    30.5900  -17.5000
            11  C8x C    33.0400  -20.3700
            12  C8x C    34.2300  -19.6700
            13  C8x C    34.2300  -18.2700
            14  C8x C    33.0400  -17.5000
            15  C1b C    30.5900  -16.1000
            16  C1b C    31.7800  -15.4000
            17  C1b C    32.9700  -16.1000
            18  N1c N    34.1600  -15.4700
            19  C1a C    35.3500  -16.1000
            20  C1a C    34.1600  -14.0000
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
///
ENTRY       C07380            Obsolete  Compound
NAME        Transferred to D00480
///
ENTRY       C07381                      Compound
NAME        Propafenone
FORMULA     C21H27NO3
MASS        341.1991
REMARK      Same as: D08435
DBLINKS     CAS: 54063-53-5
            PubChem: 9585
            NIKKAJI: J12.333A
ATOM        25
            1   C8y C    34.0614  -17.5171
            2   C8y C    34.0673  -18.9261
            3   O2a O    32.8446  -16.8244
            4   C8x C    35.2840  -16.8185
            5   C5a C    32.8562  -19.6305
            6   C8x C    35.2840  -19.6248
            7   C1b C    32.8562  -15.4271
            8   C8x C    36.4952  -17.5171
            9   C1b C    31.6510  -18.9318
            10  O5a O    32.8621  -21.0279
            11  C8x C    36.4892  -18.9202
            12  C1c C    31.6510  -14.7225
            13  C1b C    30.4458  -19.6364
            14  C1b C    30.4458  -15.4328
            15  O1a O    31.6452  -13.3251
            16  C8y C    29.2289  -18.9435
            17  N1b N    29.2348  -14.7341
            18  C8x C    29.2289  -17.5404
            19  C8x C    28.0296  -19.6481
            20  C1b C    28.0296  -15.4387
            21  C8x C    28.0120  -16.8535
            22  C8x C    26.8068  -18.9611
            23  C1b C    26.8127  -14.7400
            24  C8x C    26.7953  -17.5520
            25  C1a C    25.6018  -15.4445
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 2
            24   23  25 1
            25    8  11 2
            26   22  24 1
///
ENTRY       C07382            Obsolete  Compound
NAME        Transferred to D00481
///
ENTRY       C07383                      Compound
NAME        Proparacaine;
            Proxymetacaine
FORMULA     C16H26N2O3
MASS        294.1943
REMARK      Same as: D08448
DBLINKS     CAS: 499-67-2
            PubChem: 9587
            NIKKAJI: J6.177H
ATOM        21
            1   C8y C    24.7324  -18.0951
            2   C8x C    23.5001  -18.7842
            3   C8x C    24.7383  -16.6876
            4   C7a C    25.9414  -18.7959
            5   C8y C    22.3029  -18.0774
            6   C8x C    23.5235  -15.9751
            7   O7a O    27.1503  -18.1067
            8   O6a O    25.9997  -20.2033
            9   C8y C    22.3088  -16.6817
            10  N1a N    21.0823  -18.7666
            11  C1b C    28.3651  -18.8076
            12  O2a O    21.0999  -15.9692
            13  C1b C    29.5798  -18.1125
            14  C1b C    19.8852  -16.6643
            15  N1c N    30.7945  -18.8133
            16  C1b C    18.6763  -15.9692
            17  C1b C    32.0034  -18.1184
            18  C1b C    30.7888  -20.2150
            19  C1a C    17.4731  -16.6643
            20  C1a C    33.2124  -18.8193
            21  C1a C    31.9918  -20.9275
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21    6   9 2
///
ENTRY       C07384                      Compound
NAME        Propiomazine hydrochloride;
            Largon
FORMULA     C20H24N2OS. HCl
MASS        376.1376
DBLINKS     CAS: 1240-15-9
            PubChem: 9588
            ChEBI: 8492
            NIKKAJI: J244.830K
ATOM        25
            1   C8y C    24.0150  -19.8174
            2   N1y N    22.7982  -19.1095
            3   C8y C    24.0150  -21.2213
            4   C8x C    25.2199  -19.1212
            5   C8y C    21.5874  -19.8174
            6   C1b C    22.7982  -17.7116
            7   S2x S    22.7982  -21.9232
            8   C8x C    25.2199  -21.9173
            9   C8y C    26.4307  -19.8174
            10  C8y C    21.5874  -21.2213
            11  C8x C    20.3765  -19.1212
            12  C1c C    24.0090  -17.0097
            13  C8x C    26.4365  -21.2213
            14  C5a C    27.6415  -19.1095
            15  C8x C    20.3765  -21.9232
            16  C8x C    19.1657  -19.8232
            17  N1c N    24.0033  -15.6117
            18  C1a C    25.2199  -17.7116
            19  C1b C    28.8523  -19.8057
            20  O5a O    27.6356  -17.7116
            21  C8x C    19.1657  -21.2271
            22  C1a C    22.7865  -14.9156
            23  C1a C    25.2139  -14.9039
            24  C1a C    30.0632  -19.1038
            25  X   Cl   29.9682  -21.5689
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 2
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24    7  10 1
            25    9  13 1
            26   16  21 1
///
ENTRY       C07385            Obsolete  Compound
NAME        Transferred to D00482
///
ENTRY       C07386            Obsolete  Compound
NAME        Transferred to D00483
///
ENTRY       C07387            Obsolete  Compound
NAME        Transferred to D00484
///
ENTRY       C07388            Obsolete  Compound
NAME        Transferred to D00485
///
ENTRY       C07389            Obsolete  Compound
NAME        Transferred to D00486
///
ENTRY       C07390            Obsolete  Compound
NAME        Transferred to D00487
///
ENTRY       C07391                      Compound
NAME        Pyrimethamine
FORMULA     C12H13ClN4
MASS        248.0829
REMARK      Same as: D00488
DBLINKS     CAS: 58-14-0
            PubChem: 9595
            ChEBI: 8673
            PDB-CCD: CP6
            NIKKAJI: J4.589F
ATOM        17
            1   C8y C    26.0400  -18.0659
            2   C8y C    24.8327  -18.7949
            3   C8y C    27.2938  -18.7892
            4   C8y C    26.0691  -16.6428
            5   C8x C    24.8794  -20.2063
            6   C8x C    23.5787  -18.0776
            7   N5x N    28.5420  -18.0717
            8   C1b C    27.2938  -20.2356
            9   N5x N    27.2938  -15.8846
            10  N1a N    25.0776  -16.0713
            11  C8x C    23.5728  -20.9762
            12  C8x C    22.3539  -18.7892
            13  C8y C    28.5537  -16.6021
            14  C8y C    22.3248  -20.2530
            15  N1a N    29.4868  -15.9780
            16  X   Cl   21.1933  -20.9470
            17  C1a C    28.5090  -20.9360
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13   11  14 2
            14   13  15 1
            15   14  16 1
            16    9  13 1
            17   12  14 1
            18    8  17 1
///
ENTRY       C07392            Obsolete  Compound
NAME        Transferred to D00489
///
ENTRY       C07393                      Compound
NAME        Oxymetholone
FORMULA     C21H32O3
MASS        332.2351
REMARK      Same as: D00490
DBLINKS     CAS: 434-07-1
            PubChem: 9597
            NIKKAJI: J2.043E
ATOM        24
            1   C1y C    25.6360  -17.1678
            2   C1y C    26.7988  -17.8504
            3   C1z C    24.4616  -17.8389
            4   C1x C    25.6476  -15.8198
            5   C1y C    28.0316  -17.1794
            6   C1x C    26.7988  -19.1983
            7   C1y C    24.4559  -19.1867
            8   C1x C    23.2988  -17.1619
            9   C1x C    26.8220  -15.1546
            10  C1z C    27.9791  -15.8372
            11  C1x C    30.2867  -17.1382
            12  C1x C    25.6244  -19.8637
            13  C1x C    23.2988  -19.8578
            14  C2y C    22.1244  -17.8389
            15  C1z C    29.1476  -15.1778
            16  C1x C    30.3047  -15.8661
            17  C5x C    22.1244  -19.1867
            18  C2b C    20.9617  -17.1619
            19  C1a C    30.2584  -14.4316
            20  O1a O    29.1650  -13.4769
            21  O5x O    20.9617  -19.8578
            22  O1a O    19.7873  -17.8389
            23  C1a C    27.9791  -14.4491
            24  C1a C    24.4616  -16.4508
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1 #Down
            19   15  20 1 #Up
            20   17  21 2
            21   18  22 1
            22    7  12 1
            23    9  10 1
            24   14  17 1
            25   15  16 1
            26   10  23 1 #Up
            27    3  24 1 #Up
///
ENTRY       C07394                      Compound
NAME        Paclitaxel
FORMULA     C47H51NO14
MASS        853.331
REMARK      Same as: D00491
COMMENT     Source: Taxus brevifolia [TAX:46220]
REACTION    R06320 R08171
PATHWAY     ko00904  Diterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.3.1.-
DBLINKS     CAS: 33069-62-4
            PubChem: 9598
            ChEBI: 45863
            LIPIDMAPS: LMPR0104390001
            KNApSAcK: C00002365
            PDB-CCD: TA1
            3DMET: B05246
            NIKKAJI: J17.834I
ATOM        62
            1   C1y C    27.9885   -9.8660
            2   C1z C    29.1081  -10.4957
            3   C1y C    27.1489  -10.7056
            4   C1z C    27.9885   -8.5365
            5   C1y C    30.2276   -9.8660
            6   C1x C    30.2276  -11.2654
            7   O7a O    29.1081  -11.8951
            8   C1z C    24.6999  -10.7056
            9   O7a O    27.2189  -13.0147
            10  C5x C    26.3092   -7.4869
            11  C1y C    29.1081   -7.9068
            12  C1a C    28.0585   -6.5073
            13  O2x O    31.2772  -10.5657
            14  C1x C    30.2276   -8.5365
            15  C7a C    30.2976  -12.5948
            16  C1z C    24.6999   -9.4461
            17  C1x C    23.5803  -11.3354
            18  O1a O    24.6299  -11.9651
            19  C7a C    26.0293  -13.6444
            20  C1y C    23.5803   -7.4869
            21  O5x O    26.3092   -6.0875
            22  O1a O    29.1081   -6.7872
            23  C1a C    31.4871  -11.8951
            24  O6a O    30.2976  -13.9943
            25  C2y C    23.5803   -8.7464
            26  C1a C    25.5395   -8.3966
            27  C1a C    25.6795   -9.9359
            28  C1y C    22.4608  -10.7056
            29  C8y C    26.0993  -14.9039
            30  O6a O    24.9798  -12.9447
            31  O7a O    22.4608   -6.8572
            32  C2y C    22.4608   -9.4461
            33  O7a O    20.9914  -11.4753
            34  C7a C    22.4608   -5.5277
            35  C1a C    21.3413   -8.7464
            36  C7a C    19.8019  -10.7756
            37  C1a C    23.5803   -4.8980
            38  O6a O    21.3413   -4.8980
            39  C1c C    18.6124  -11.4753
            40  O6a O    19.8019   -9.4461
            41  C1c C    17.4928  -10.7756
            42  O1a O    18.6124  -12.8048
            43  C8y C    16.3033  -11.4753
            44  N1b N    17.4928   -9.4461
            45  C8x C    15.1838  -10.7756
            46  C8x C    16.3033  -12.8048
            47  C5a C    16.3033   -8.7464
            48  C8x C    13.9943  -11.4753
            49  C8x C    15.1838  -13.5045
            50  C8y C    16.3033   -7.4170
            51  O5a O    15.1838   -9.4461
            52  C8x C    13.9943  -12.8048
            53  C8x C    15.1838   -6.7872
            54  C8x C    17.4928   -6.7872
            55  C8x C    15.1838   -5.3878
            56  C8x C    17.4928   -5.3878
            57  C8x C    16.3033   -4.7581
            58  C8x C    24.8398  -15.6036
            59  C8x C    24.8398  -17.0030
            60  C8x C    26.0293  -17.7028
            61  C8x C    27.2888  -17.0030
            62  C8x C    27.2888  -15.6036
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1 #Up
            13    5  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   10  21 2
            21   11  22 1 #Up
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   16  26 1
            26   16  27 1
            27   17  28 1
            28   19  29 1
            29   19  30 2
            30   20  31 1 #Up
            31   25  32 2
            32   28  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   36  39 1
            39   36  40 2
            40   39  41 1
            41   39  42 1 #Down
            42   41  43 1
            43   41  44 1 #Down
            44   43  45 2
            45   43  46 1
            46   44  47 1
            47   45  48 1
            48   46  49 2
            49   47  50 1
            50   47  51 2
            51   48  52 2
            52   50  53 1
            53   50  54 2
            54   53  55 2
            55   54  56 1
            56   55  57 1
            57    6  13 1
            58   11  14 1
            59   20  25 1
            60   28  32 1
            61   49  52 1
            62   56  57 2
            63   29  58 2
            64   58  59 1
            65   59  60 2
            66   60  61 1
            67   61  62 2
            68   29  62 1
///
ENTRY       C07395                      Compound
NAME        Pamidronate;
            Pamidronic acid
FORMULA     C3H11NO7P2
MASS        235.0011
REMARK      Same as: D07281
DBLINKS     CAS: 40391-99-9
            PubChem: 9599
            PDB-CCD: 210
            NIKKAJI: J221.669H
ATOM        13
            1   C1d C    25.0013  -20.9366
            2   P1b P    23.4754  -20.9366
            3   P1b P    26.7084  -20.9366
            4   C1b C    25.0013  -19.8433
            5   O1a O    25.0071  -22.3046
            6   O1c O    22.0546  -20.9366
            7   O1c O    23.4754  -22.3105
            8   O1c O    23.4754  -19.4634
            9   O1c O    26.7084  -22.3690
            10  O1c O    26.7551  -19.3990
            11  O1c O    28.0648  -20.9366
            12  C1b C    25.9424  -19.2938
            13  N1a N    25.9367  -17.8731
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 2
            10    3  11 1
            11    4  12 1
            12   12  13 1
///
ENTRY       C07396            Obsolete  Compound
NAME        Transferred to D00492
///
ENTRY       C07397                      Compound
NAME        Quetiapine;
            2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-
            piperazinyl)ethoxy]ethanol
FORMULA     C21H25N3O2S
MASS        383.1667
REMARK      Same as: D08456
COMMENT     multi acting receptor targeting antipsychotics (MARTA)
DBLINKS     CAS: 111974-69-7
            PubChem: 9601
            ChEBI: 8707
            NIKKAJI: J386.371I
ATOM        27
            1   C8y C    21.6300  -17.7800
            2   N2x N    22.4700  -16.6600
            3   C2y C    23.8700  -16.6600
            4   C8y C    24.7800  -17.7100
            5   C8y C    21.9100  -19.1100
            6   C8y C    24.5000  -19.1100
            7   S2x S    23.2400  -19.7400
            8   C8x C    25.5500  -20.0200
            9   C8x C    26.8800  -19.6000
            10  C8x C    27.1600  -18.2000
            11  C8x C    26.1100  -17.2900
            12  C8x C    20.2300  -17.3600
            13  C8x C    19.2500  -18.3400
            14  C8x C    19.6000  -19.7400
            15  C8x C    20.9300  -20.0900
            16  N1y N    24.5000  -15.4000
            17  C1x C    25.8300  -15.2600
            18  C1x C    26.4600  -14.0000
            19  N1y N    25.6200  -12.8100
            20  C1x C    24.2900  -12.9500
            21  C1x C    23.6600  -14.2100
            22  C1b C    26.2500  -11.5500
            23  C1b C    27.5800  -11.5500
            24  O2a O    28.4200  -12.7400
            25  C1b C    29.7500  -12.7400
            26  C1b C    30.5200  -13.7200
            27  O1a O    32.0600  -13.7200
BOND        30
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 2
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     6   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    4  11 2
            13    1  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18    3  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
///
ENTRY       C07398                      Compound
NAME        Quinapril
FORMULA     C25H30N2O5
MASS        438.2155
REMARK      Same as: D03752
DBLINKS     CAS: 85441-61-8
            PubChem: 9602
            ChEBI: 8713
            NIKKAJI: J39.673G
ATOM        32
            1   C1x C    29.6160  -19.7869
            2   C8y C    30.8254  -19.0842
            3   N1y N    28.4007  -19.0843
            4   C8y C    30.8317  -17.6928
            5   C8x C    32.0276  -19.7859
            6   C1y C    28.4048  -17.6850
            7   C1x C    29.6164  -16.9903
            8   C8x C    32.0351  -17.0001
            9   C8x C    33.2390  -19.0911
            10  C8x C    33.2402  -17.6969
            11  N1b N    24.7769  -19.7891
            12  C1c C    23.5662  -19.0932
            13  C7a C    23.5603  -17.6894
            14  C1b C    22.3496  -19.8008
            15  O7a O    24.7769  -16.9876
            16  O6a O    22.3379  -16.9933
            17  C1b C    21.1331  -19.1106
            18  C1b C    24.7710  -15.5838
            19  C8y C    19.9224  -19.8008
            20  C1a C    23.5545  -14.8879
            21  C8x C    19.9224  -21.2162
            22  C8x C    18.7176  -19.1106
            23  C8x C    18.7176  -21.9238
            24  C8x C    17.4952  -19.8008
            25  C8x C    17.4952  -21.2162
            26  C1c C    25.9837  -19.0843
            27  C5a C    27.1922  -19.7840
            28  O5a O    27.1922  -21.1833
            29  C1a C    25.9810  -17.6850
            30  C6a C    28.3936  -16.2787
            31  O6a O    29.5999  -15.5694
            32  O6a O    27.1763  -15.5887
BOND        34
            1     6   7 1
            2     9  10 1
            3     1   2 1
            4     1   3 1
            5    11  12 1
            6    12  13 1 #Up
            7    12  14 1
            8    13  15 1
            9    13  16 2
            10   14  17 1
            11   15  18 1
            12   17  19 1
            13   18  20 1
            14   19  21 1
            15   19  22 2
            16   21  23 2
            17   22  24 1
            18   23  25 1
            19   24  25 2
            20    2   4 2
            21   11  26 1
            22    2   5 1
            23   26  27 1
            24   27   3 1
            25    3   6 1
            26   27  28 2
            27    4   7 1
            28   26  29 1 #Up
            29    4   8 1
            30    6  30 1 #Down
            31    5   9 2
            32   30  31 1
            33    8  10 2
            34   30  32 2
///
ENTRY       C07400                      Compound
NAME        Pralidoxime
FORMULA     C7H9N2O
MASS        137.0715
REMARK
DBLINKS     CAS: 6735-59-7
            PubChem: 9604
            ChEBI: 8354
            NIKKAJI: J232.003G
ATOM        10
            1   C8y C    22.4527  -18.2698
            2   N5y N    21.2374  -17.5629 #+
            3   C8x C    22.4527  -19.6665
            4   C2b C    23.6682  -17.5629
            5   C8x C    20.0278  -18.2698
            6   C1a C    21.2374  -16.1780
            7   C8x C    21.2374  -20.3734
            8   N2b N    24.8660  -18.2698
            9   C8x C    20.0278  -19.6665
            10  O1b O    26.0871  -17.5629
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     8  10 1
            10    7   9 1
///
ENTRY       C07401                      Compound
NAME        Procainamide
FORMULA     C13H21N3O
MASS        235.1685
REMARK      Same as: D08421
DBLINKS     CAS: 51-06-9
            PubChem: 9605
            ChEBI: 8428
            NIKKAJI: J4.110F
ATOM        17
            1   C8y C    20.6136  -17.9199
            2   C5a C    21.8218  -18.6204
            3   C8x C    20.5496  -16.5132
            4   C8x C    19.3822  -18.6087
            5   N1b N    23.0360  -17.9316
            6   O5a O    21.8161  -20.0269
            7   C8x C    19.4056  -15.8011
            8   C8x C    18.1857  -17.9023
            9   C1b C    24.2442  -18.6261
            10  C8y C    18.1974  -16.5074
            11  C1b C    25.4582  -17.9374
            12  N1a N    16.9833  -15.7953
            13  N1c N    26.6723  -18.6378
            14  C1b C    27.8805  -17.9433
            15  C1b C    26.6664  -20.0386
            16  C1a C    29.0945  -18.6435
            17  C1a C    27.8688  -20.7507
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17    8  10 1
///
ENTRY       C07402                      Compound
NAME        Procarbazine
FORMULA     C12H19N3O
MASS        221.1528
REMARK      Same as: D08423
DBLINKS     CAS: 671-16-9
            PubChem: 9606
            NIKKAJI: J3.018J
ATOM        16
            1   C8y C    24.2735  -18.2646
            2   C5a C    25.5061  -19.0006
            3   C8x C    24.2735  -16.8744
            4   C8x C    23.0819  -18.9656
            5   N1b N    26.7036  -18.3113
            6   O5a O    25.5061  -20.4086
            7   C8x C    23.0819  -16.1734
            8   C8x C    21.8610  -18.2531
            9   C1c C    27.9188  -19.0299
            10  C8y C    21.8610  -16.8744
            11  C1a C    27.9188  -20.4086
            12  C1a C    29.1221  -18.3347
            13  C1b C    20.6284  -16.1324
            14  N1b N    19.4075  -16.8101
            15  N1b N    18.2159  -16.0916
            16  C1a C    16.9891  -16.7926
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16    8  10 1
///
ENTRY       C07403                      Compound
NAME        Prochlorperazine
FORMULA     C20H24ClN3S
MASS        373.1379
REMARK      Same as: D00493
DBLINKS     CAS: 58-38-8
            PubChem: 9607
            ChEBI: 8435
            NIKKAJI: J1.386B
ATOM        25
            1   C8x C    26.6700  -18.5500
            2   C8x C    26.6700  -19.9500
            3   C8x C    27.8600  -20.6500
            4   C8y C    29.1200  -19.9500
            5   C8y C    29.1200  -18.5500
            6   C8x C    27.8600  -17.8500
            7   S2x S    30.3100  -20.6500
            8   C8y C    31.5000  -19.9500
            9   C8y C    31.5000  -18.5500
            10  N4y N    30.3100  -17.8500
            11  C8x C    32.7600  -20.6500
            12  C8x C    33.9500  -19.9500
            13  C8y C    33.9500  -18.5500
            14  C8x C    32.7600  -17.8500
            15  C1b C    30.3100  -16.4500
            16  X   Cl   35.1400  -17.8500
            17  C1b C    31.5000  -15.7500
            18  C1b C    32.6900  -16.4500
            19  N1y N    33.8800  -15.7500
            20  C1x C    35.0700  -16.4500
            21  C1x C    36.3300  -15.7500
            22  N1y N    36.3300  -14.3500
            23  C1x C    35.1400  -13.6500
            24  C1x C    33.8800  -14.3500
            25  C1a C    37.5200  -13.6500
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   13  16 1
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   19  24 1
            28   22  25 1
///
ENTRY       C07404                      Compound
NAME        Promethazine;
            10-(2-Dimethylaminopropyl)phenothiazine
FORMULA     C17H20N2S
MASS        284.1347
REMARK      Same as: D00494
DBLINKS     CAS: 60-87-7
            PubChem: 9608
            ChEBI: 8461
            NIKKAJI: J4.809G
ATOM        20
            1   N1y N    25.3291  -19.1045
            2   C8y C    26.5689  -19.8030
            3   C8y C    24.1359  -19.8030
            4   C1b C    25.3291  -17.6902
            5   C8y C    26.5689  -21.2116
            6   C8x C    27.7621  -19.1045
            7   C8y C    24.1359  -21.2116
            8   C8x C    22.9369  -19.1045
            9   C1c C    26.5340  -17.0033
            10  S2x S    25.3291  -21.9041
            11  C8x C    27.7621  -21.9041
            12  C8x C    28.9670  -19.8030
            13  C8x C    22.9369  -21.9041
            14  C8x C    21.6971  -19.8030
            15  N1c N    26.5340  -15.6820
            16  C1a C    27.7272  -17.6902
            17  C8x C    28.9670  -21.2116
            18  C8x C    21.6971  -21.2116
            19  C1a C    25.1953  -14.9079
            20  C1a C    27.6690  -14.9428
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   13  18 2
            18   15  19 1
            19   15  20 1
            20    7  10 1
            21   12  17 1
            22   14  18 1
///
ENTRY       C07405                      Compound
NAME        Propiomazine
FORMULA     C20H24N2OS
MASS        340.1609
REMARK      Same as: D02361
DBLINKS     CAS: 362-29-8
            PubChem: 9609
            ChEBI: 8491
            NIKKAJI: J5.699E
ATOM        24
            1   C8y C    21.5191  -17.5543
            2   N1y N    20.3022  -16.8464
            3   C8y C    21.5132  -18.9583
            4   C8x C    22.7241  -16.8581
            5   C8y C    19.0912  -17.5543
            6   C1b C    20.3022  -15.4483
            7   S2x S    20.2964  -19.6603
            8   C8x C    22.7241  -19.6544
            9   C8y C    23.9293  -17.5543
            10  C8y C    19.0855  -18.9583
            11  C8x C    17.8745  -16.8581
            12  C1c C    21.5132  -14.7462
            13  C8x C    23.9351  -18.9583
            14  C5a C    25.1401  -16.8464
            15  C8x C    17.8803  -19.6661
            16  C8x C    16.6693  -17.5601
            17  N1c N    21.5074  -13.3482
            18  C1a C    22.7184  -15.4483
            19  C1b C    26.3570  -17.5426
            20  O5a O    25.1344  -15.4483
            21  C8x C    16.6635  -18.9641
            22  C1a C    20.2905  -12.6519
            23  C1a C    22.7124  -12.6402
            24  C1a C    27.5680  -16.8406
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 2
            21   17  22 1
            22   17  23 1
            23   19  24 1
            24    7  10 1
            25    9  13 1
            26   16  21 1
///
ENTRY       C07406                      Compound
NAME        Propoxyphene
FORMULA     C22H29NO2
MASS        339.2198
REMARK      Same as: D07809
DBLINKS     CAS: 469-62-5
            PubChem: 9610
            NIKKAJI: J5.928E
ATOM        25
            1   C1d C    27.5917  -21.1341
            2   C8y C    27.5859  -19.7283
            3   C1b C    26.3724  -21.8401
            4   C1c C    27.5917  -22.5225
            5   O7a O    28.7992  -21.8167
            6   C8x C    26.3724  -19.0282
            7   C8x C    28.7992  -19.0282
            8   C8y C    25.1591  -21.1341
            9   C1b C    28.7992  -23.2285
            10  C1a C    26.3724  -23.2168
            11  C7a C    30.0125  -21.1224
            12  C8x C    26.3724  -17.6224
            13  C8x C    28.7992  -17.6224
            14  C8x C    25.1591  -19.7399
            15  C8x C    23.9456  -21.8458
            16  N1c N    28.7992  -24.6226
            17  C1b C    31.2260  -21.8108
            18  O6a O    30.0125  -19.7166
            19  C8x C    27.5859  -16.9281
            20  C8x C    23.9399  -19.0399
            21  C8x C    22.7380  -21.1458
            22  C1a C    30.0125  -25.3227
            23  C1a C    27.5859  -25.3227
            24  C1a C    32.4336  -21.1109
            25  C8x C    22.7323  -19.7399
BOND        26
            1     1   2 1 #Up
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    8  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   15  21 2
            21   16  22 1
            22   16  23 1
            23   17  24 1
            24   20  25 2
            25   13  19 2
            26   21  25 1
///
ENTRY       C07407                      Compound
NAME        Propranolol
FORMULA     C16H21NO2
MASS        259.1572
REMARK      Same as: D08443
DBLINKS     CAS: 525-66-6
            PubChem: 9611
            ChEBI: 8499
            NIKKAJI: J6.653B
ATOM        19
            1   C8y C    22.2736  -19.4535
            2   C8y C    23.4918  -18.7541
            3   C8y C    22.2678  -20.8583
            4   C8x C    21.0671  -18.7483
            5   O2a O    23.4975  -17.3552
            6   C8x C    24.7041  -19.4652
            7   C8x C    23.4801  -21.5576
            8   C8x C    21.0671  -21.5518
            9   C8x C    19.8489  -19.4535
            10  C1b C    24.7157  -16.6616
            11  C8x C    24.6983  -20.8700
            12  C8x C    19.8489  -20.8583
            13  C1c C    25.9223  -17.3668
            14  C1b C    27.1288  -16.6733
            15  O1a O    25.9165  -18.7657
            16  N1b N    28.3412  -17.3728
            17  C1c C    29.5535  -16.6791
            18  C1a C    30.7658  -17.3785
            19  C1a C    29.5535  -15.2803
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19    7  11 2
            20    9  12 1
///
ENTRY       C07408                      Compound
NAME        Protriptyline
FORMULA     C19H21N
MASS        263.1674
REMARK      Same as: D08447
DBLINKS     CAS: 438-60-8
            PubChem: 9612
            ChEBI: 8597
            NIKKAJI: J5.739H
ATOM        20
            1   C2x C    29.7500  -19.7400
            2   C8y C    28.9100  -18.6200
            3   C8y C    29.2600  -17.2900
            4   C1y C    30.5200  -16.7300
            5   C2x C    31.1500  -19.7400
            6   C8y C    31.7100  -17.2900
            7   C8y C    32.0600  -18.6900
            8   C8x C    28.2100  -16.3100
            9   C8x C    26.8800  -16.7300
            10  C8x C    26.5300  -18.0600
            11  C8x C    27.5800  -19.0400
            12  C8x C    33.3900  -19.1100
            13  C8x C    34.3700  -18.2000
            14  C8x C    34.0900  -16.8000
            15  C8x C    32.7600  -16.3800
            16  C1b C    30.5200  -15.3300
            17  C1b C    31.7100  -14.6300
            18  C1b C    32.9000  -15.3300
            19  N1b N    34.1600  -14.5600
            20  C1a C    35.3500  -15.3300
BOND        22
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
///
ENTRY       C07409                      Compound
NAME        Pyrantel
FORMULA     C11H14N2S
MASS        206.0878
REMARK      Same as: D08451
DBLINKS     CAS: 15686-83-6
            PubChem: 9613
            NIKKAJI: J15.629I
ATOM        14
            1   C2y C    30.3800  -17.3600
            2   C2b C    31.6400  -16.6600
            3   N1y N    30.3800  -18.7600
            4   N2x N    29.1900  -16.6600
            5   C2b C    32.8300  -17.3600
            6   C1x C    29.1900  -19.4600
            7   C1a C    31.6400  -19.4600
            8   C1x C    28.0000  -17.3600
            9   C8y C    34.0200  -16.6600
            10  C1x C    28.0000  -18.7600
            11  C8x C    34.0200  -15.2600
            12  S2x S    35.3500  -17.0800
            13  C8x C    35.3500  -14.8400
            14  C8x C    36.1900  -15.9600
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    9  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14    8  10 1
            15   13  14 2
///
ENTRY       C07410                      Compound
NAME        Pyridostigmine
FORMULA     C9H13N2O2
MASS        181.0977
REMARK
DBLINKS     CAS: 155-97-5
            PubChem: 9614
            NIKKAJI: J10.938J
ATOM        13
            1   C8y C    23.5200  -20.9300
            2   O7a O    22.2600  -20.2300
            3   C8x C    23.5200  -22.3300
            4   C8x C    24.7100  -20.2300
            5   C7a C    21.0700  -20.9300
            6   N5y N    24.7100  -23.0300 #+
            7   C8x C    25.9000  -20.9300
            8   N1c N    19.8800  -20.2300
            9   O6a O    21.0700  -22.3300
            10  C8x C    25.9000  -22.3300
            11  C1a C    24.7100  -24.4300
            12  C1a C    18.6200  -20.9300
            13  C1a C    19.8800  -18.8300
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    7  10 2
///
ENTRY       C07411                      Compound
NAME        Paramethadione
FORMULA     C7H11NO3
MASS        157.0739
REMARK      Same as: D00495
DBLINKS     CAS: 115-67-3
            PubChem: 9615
            NIKKAJI: J5.271J
ATOM        11
            1   C1z C    24.5242  -19.9618
            2   C5x C    25.6546  -19.1462
            3   O7x O    24.9611  -21.2844
            4   C1b C    23.3240  -20.6552
            5   C1a C    23.4640  -18.9012
            6   N1y N    26.7790  -19.9618
            7   O5x O    25.6546  -17.7595
            8   C7x C    26.3478  -21.2844
            9   C1a C    22.1296  -19.9501
            10  C1a C    28.1017  -19.5365
            11  O6a O    27.1636  -22.4031
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    8  11 2
            11    6   8 1
///
ENTRY       C07412                      Compound
NAME        Pyrvinium
FORMULA     C26H28N3
MASS        382.2283
REMARK
DBLINKS     CAS: 7187-62-4
            PubChem: 9616
            NIKKAJI: J257.477B
ATOM        29
            1   N4y N    24.2984  -17.2868
            2   C8y C    25.6879  -17.3112
            3   C8y C    23.4627  -18.3952
            4   C8y C    23.5031  -16.1382
            5   C8x C    26.3629  -18.5324
            6   C8x C    26.4110  -16.1143
            7   C8y C    22.1375  -17.9454
            8   C1a C    23.8646  -19.7289
            9   C8x C    22.0996  -16.5477
            10  C1a C    23.9608  -14.8207
            11  C8x C    27.7606  -18.5649
            12  C8x C    27.8088  -16.0686
            13  C2b C    20.9323  -18.6363
            14  C8x C    28.4755  -17.3676
            15  C2b C    19.7275  -17.9454
            16  C8y C    18.5226  -18.6443
            17  N5y N    17.3097  -17.9535 #+
            18  C8x C    18.5226  -20.0502
            19  C8y C    16.1045  -18.6524
            20  C1a C    17.2932  -16.5558
            21  C8x C    17.3097  -20.7491
            22  C8y C    16.1045  -20.0502
            23  C8x C    14.8915  -17.9535
            24  C8x C    14.8915  -20.7491
            25  C8x C    13.6866  -18.6524
            26  C8y C    13.6866  -20.0502
            27  N1c N    12.4737  -20.7409
            28  C1a C    12.4657  -22.1386
            29  C1a C    11.2605  -20.0310
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 2
            14   13  15 2
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 2
            21   19  22 2
            22   19  23 1
            23   22  24 1
            24   23  25 2
            25   24  26 2
            26   26  27 1
            27   27  28 1
            28    7   9 1
            29   12  14 1
            30   21  22 1
            31   25  26 1
            32   27  29 1
///
ENTRY       C07413                      Compound
NAME        Paramethasone
FORMULA     C22H29FO5
MASS        392.1999
REMARK      Same as: D07464
DBLINKS     CAS: 53-33-8
            PubChem: 9617
            NIKKAJI: J10.689E
ATOM        28
            1   C1y C    44.1151  -18.7474
            2   C1y C    45.3555  -18.0749
            3   C1y C    42.9440  -18.0575
            4   C1x C    44.1151  -20.1039
            5   C1z C    45.3735  -16.7242
            6   C1x C    47.6280  -18.0343
            7   C1z C    41.7672  -18.7357
            8   C1y C    42.8856  -16.7068
            9   C1y C    42.9324  -20.7763
            10  C1z C    46.4803  -16.0633
            11  C1x C    44.1383  -16.0344
            12  C1a C    45.3961  -15.3735
            13  C1y C    47.5754  -16.7533
            14  C2y C    41.7615  -20.0923
            15  C2x C    40.5904  -18.0517
            16  C1a C    41.6920  -17.4314
            17  O1a O    41.7847  -16.0169
            18  X   F    42.9267  -22.1444
            19  C5a C    46.4975  -14.2840
            20  O1a O    47.5991  -15.2345
            21  C1a C    49.1061  -16.4054
            22  C2x C    40.5904  -20.7704
            23  C2x C    39.4080  -18.7357
            24  C1b C    47.6859  -13.6231
            25  O5a O    45.3267  -13.5941
            26  C5x C    39.4080  -20.0923
            27  O1a O    48.8511  -14.3129
            28  O5x O    38.2369  -20.7704
BOND        31
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     4   9 1
            7     5  10 1
            8     5  11 1
            9     5  12 1 #Up
            10    6  13 1
            11    7  14 1
            12    7  15 1
            13    7  16 1 #Up
            14    8  17 1 #Up
            15    9  18 1 #Down
            16   10  19 1 #Up
            17   10  20 1 #Down
            18   13  21 1 #Down
            19   14  22 2
            20   15  23 2
            21   19  24 1
            22   19  25 2
            23   22  26 1
            24   24  27 1
            25   26  28 2
            26    8  11 1
            27    9  14 1
            28   10  13 1
            29   23  26 1
            30    1   2 1
            31    1   3 1
///
ENTRY       C07414                      Compound
NAME        Pargyline
FORMULA     C11H13N
MASS        159.1048
REMARK      Same as: D08453
DBLINKS     CAS: 555-57-7
            PubChem: 9618
            NIKKAJI: J6.471H
ATOM        12
            1   C8y C    22.7582  -18.4868
            2   C1b C    23.9748  -17.7940
            3   C8x C    22.7582  -19.8955
            4   C8x C    21.5533  -17.7882
            5   N1c N    25.1798  -18.4868
            6   C8x C    21.5533  -20.5881
            7   C8x C    20.3367  -18.4868
            8   C1b C    26.3905  -17.7940
            9   C1a C    25.1798  -19.8955
            10  C8x C    20.3367  -19.8955
            11  C3b C    27.6071  -18.4925
            12  C3a C    28.8178  -19.1969
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11   11  12 3
            12    7  10 2
///
ENTRY       C07415                      Compound
NAME        Paroxetine
FORMULA     C19H20FNO3
MASS        329.1427
REMARK      Same as: D02362
COMMENT     Selective serotonin reuptake inhibitor (SSRI)
DBLINKS     CAS: 61869-08-7
            PubChem: 9619
            ChEBI: 7936
            NIKKAJI: J259.859K
ATOM        24
            1   C1y C    28.1070  -20.5833
            2   C1y C    26.8960  -21.2794
            3   C8y C    28.1128  -19.1792
            4   C1x C    29.3179  -21.2794
            5   C1b C    25.6850  -20.5833
            6   C1x C    26.8960  -22.6835
            7   C8x C    29.3238  -18.4830
            8   C8x C    26.9018  -18.4830
            9   C1x C    29.3179  -22.6835
            10  O2a O    24.4681  -21.2794
            11  N1x N    28.1070  -23.3796
            12  C8x C    29.3238  -17.0848
            13  C8x C    26.9018  -17.0790
            14  C8y C    23.2571  -20.5774
            15  C8y C    28.1128  -16.3828
            16  C8x C    23.2630  -19.1850
            17  C8x C    22.0520  -21.2853
            18  X   F    28.1187  -14.9846
            19  C8y C    22.0578  -18.4830
            20  C8x C    20.8410  -20.5833
            21  C8y C    20.8410  -19.1850
            22  O2x O    21.7712  -17.1082
            23  O2x O    19.7996  -18.2432
            24  C1x C    20.3729  -16.9560
BOND        27
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13   10  14 1
            14   12  15 2
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   19  22 1
            22   21  23 1
            23   22  24 1
            24    9  11 1
            25   13  15 1
            26   20  21 1
            27   23  24 1
///
ENTRY       C07416                      Compound
NAME        Penbutolol
FORMULA     C18H29NO2
MASS        291.2198
REMARK      Same as: D08074
DBLINKS     CAS: 38363-40-5
            PubChem: 9620
            NIKKAJI: J22.286K
ATOM        21
            1   C8y C    23.3397  -17.8269
            2   C8y C    23.3397  -19.2949
            3   C1y C    24.5980  -17.1279
            4   C8x C    22.1514  -17.1279
            5   O2a O    24.5980  -19.9939
            6   C8x C    22.1514  -19.9939
            7   C1x C    25.9261  -17.6172
            8   C1x C    24.5980  -15.7298
            9   C8x C    20.8931  -17.8269
            10  C1b C    25.7863  -19.2949
            11  C8x C    20.8931  -19.2949
            12  C1x C    26.7650  -16.4288
            13  C1x C    25.9261  -15.3104
            14  C1c C    27.0446  -19.9939
            15  C1b C    28.2329  -19.2949
            16  O1a O    27.0446  -21.3920
            17  N1b N    29.4912  -19.9939
            18  C1d C    30.6795  -19.2949
            19  C1a C    31.8679  -18.6656
            20  C1a C    30.1902  -18.2463
            21  C1a C    31.3087  -20.5531
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 1
            21    9  11 2
            22   12  13 1
///
ENTRY       C07417                      Compound
NAME        Penciclovir
FORMULA     C10H15N5O3
MASS        253.1175
REMARK      Same as: D05407
DBLINKS     CAS: 39809-25-1
            PubChem: 9621
            PDB-CCD: PE2
            NIKKAJI: J228.035C
ATOM        18
            1   C8y C    25.2000  -17.4300
            2   C8y C    25.2000  -16.0300
            3   N4y N    23.8000  -17.8500
            4   N4x N    26.3900  -18.2000
            5   N5x N    23.8700  -15.6100
            6   C8y C    26.3900  -15.4000
            7   C8x C    23.0300  -16.7300
            8   C8y C    27.6500  -17.5000
            9   N5x N    27.6500  -16.1000
            10  O5x O    26.3900  -14.0000
            11  N1a N    28.7700  -18.2700
            12  C1b C    23.8000  -19.2500
            13  C1b C    22.6100  -19.9500
            14  C1c C    21.4200  -19.2500
            15  C1b C    20.2300  -19.9500
            16  C1b C    21.4200  -17.8500
            17  O1a O    20.2300  -17.1500
            18  O1a O    19.0400  -19.2500
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11    5   7 2
            12    8   9 2
            13    3  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   15  18 1
///
ENTRY       C07418                      Compound
NAME        Penicillamine
FORMULA     C5H11NO2S
MASS        149.051
REMARK      Same as: D00496
DBLINKS     CAS: 52-67-5
            PubChem: 9622
            ChEBI: 7959
            PDB-CCD: LEI
            NIKKAJI: J9.116B
ATOM        9
            1   C1c C    24.5756  -19.5252
            2   C1d C    25.7677  -18.8414
            3   C6a C    23.3893  -18.8414
            4   N1a N    24.5756  -20.9101
            5   C1a C    27.0067  -18.0818
            6   C1a C    26.4455  -20.0160
            7   S1a S    25.0489  -17.5207
            8   O6a O    22.1913  -19.5252
            9   O6a O    23.3893  -17.4622
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 2
///
ENTRY       C07419            Obsolete  Compound
NAME        Transferred to D00497
///
ENTRY       C07420                      Compound
NAME        Pentamidine
FORMULA     C19H24N4O2
MASS        340.1899
REMARK      Same as: D08333
DBLINKS     CAS: 100-33-4
            PubChem: 9624
            ChEBI: 45081
            PDB-CCD: PNT
            NIKKAJI: J5.512C
ATOM        25
            1   C8y C    24.7800  -17.1500
            2   C8x C    24.7800  -18.5500
            3   C8x C    25.9700  -19.2500
            4   C8y C    27.2300  -18.5500
            5   C8x C    27.2300  -17.1500
            6   C8x C    25.9700  -16.4500
            7   C2c C    23.5900  -16.4500
            8   N1a N    22.4000  -17.1500
            9   N2a N    23.5900  -15.0500
            10  O2a O    28.4200  -19.2500
            11  C1b C    29.6800  -18.5500
            12  C1b C    30.8700  -19.2500
            13  C1b C    32.0600  -18.5500
            14  C1b C    33.2500  -19.2500
            15  C1b C    34.5100  -18.5500
            16  O2a O    35.7000  -19.2500
            17  C8y C    36.8900  -18.5500
            18  C8x C    38.1500  -19.2500
            19  C8x C    39.3400  -18.5500
            20  C8y C    39.3400  -17.1500
            21  C8x C    38.1500  -16.4500
            22  C8x C    36.8900  -17.1500
            23  C2c C    40.6000  -16.4500
            24  N1a N    41.7900  -17.1500
            25  N2a N    40.6000  -15.0500
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 2
            10    4  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   17  22 1
            24   20  23 1
            25   23  24 1
            26   23  25 2
///
ENTRY       C07421                      Compound
NAME        Pentazocine
FORMULA     C19H27NO
MASS        285.2093
REMARK      Same as: D00498
DBLINKS     CAS: 359-83-1
            PubChem: 9625
            NIKKAJI: J252.834G
ATOM        21
            1   C1z C    29.3300  -17.5700
            2   C8y C    29.3300  -16.2400
            3   C1y C    30.5900  -18.2700
            4   C1a C    28.2100  -18.2000
            5   C1x C    30.5900  -16.9400
            6   C8x C    28.2100  -15.6100
            7   C8y C    30.5900  -15.6100
            8   C1y C    31.7100  -17.5700
            9   C1x C    32.8300  -16.9400
            10  C8y C    28.2100  -14.2800
            11  C1x C    31.7100  -16.3100
            12  C8x C    30.5900  -14.2800
            13  N1y N    32.8300  -18.2700
            14  C8x C    29.4000  -13.5800
            15  O1a O    27.0900  -13.5800
            16  C1b C    34.2300  -18.2700
            17  C2b C    35.0000  -19.5300
            18  C1a C    30.5900  -19.7400
            19  C2c C    36.4000  -19.5300
            20  C1a C    37.1000  -20.7900
            21  C1a C    37.1000  -18.2700
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12    8  13 1 #Up
            13   10  14 2
            14   10  15 1
            15    8  11 1
            16    9  13 1
            17   12  14 1
            18   13  16 1
            19   16  17 1
            20    3  18 1 #Down
            21   17  19 2
            22   19  20 1
            23   19  21 1
///
ENTRY       C07422                      Compound
NAME        Pentobarbital;
            5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
FORMULA     C11H18N2O3
MASS        226.1317
REMARK      Same as: D00499
DBLINKS     CAS: 76-74-4
            PubChem: 9626
            ChEBI: 7983
            NIKKAJI: J4.552G
ATOM        16
            1   C1z C    24.3484  -19.3667
            2   C5x C    23.1527  -18.6842
            3   C5x C    24.3484  -20.7840
            4   C1c C    25.7366  -19.3608
            5   C1b C    24.3367  -17.9610
            6   N1x N    21.9277  -19.3667
            7   O5x O    23.1527  -17.2902
            8   N1x N    23.1527  -21.4840
            9   O5x O    25.5616  -21.4840
            10  C1b C    26.4307  -18.1476
            11  C1a C    26.4424  -20.5741
            12  C1a C    25.5442  -17.2435
            13  C5x C    21.9277  -20.7840
            14  C1b C    27.8247  -18.1476
            15  O5x O    20.7086  -21.4840
            16  C1a C    28.5246  -16.9402
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   13  15 2
            15   14  16 1
            16    8  13 1
///
ENTRY       C07423                      Compound
NAME        Pentobarbital sodium
FORMULA     C11H17N2O3. Na
MASS        248.1137
REMARK      Same as: D00500
DBLINKS     CAS: 57-33-0
            PubChem: 9627
            NIKKAJI: J378.224G
ATOM        17
            1   C1z C    25.3223  -19.3084
            2   C5x C    25.3223  -20.7244
            3   C5x C    24.1279  -18.6267
            4   C1c C    26.7150  -19.3026
            5   C1b C    25.3107  -17.8983
            6   N1x N    24.1279  -21.4234
            7   O5x O    26.5401  -21.4234
            8   N2x N    22.9043  -19.3084
            9   O5x O    24.1279  -17.2283
            10  C1b C    27.4026  -18.0906
            11  C1a C    27.4141  -20.5145
            12  C1a C    26.5227  -17.1874
            13  C2y C    22.9043  -20.7244
            14  C1b C    28.7951  -18.0906
            15  O0  O    21.6865  -21.4234 #-
            16  C1a C    29.4943  -16.8787
            17  Z   Na   19.6762  -21.4876 #+
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16    8  13 2
///
ENTRY       C07424                      Compound
NAME        Pentoxifylline
FORMULA     C13H18N4O3
MASS        278.1379
REMARK      Same as: D00501
DBLINKS     CAS: 6493-05-6
            PubChem: 9628
            PDB-CCD: PNX
            NIKKAJI: J3.419C
ATOM        20
            1   C8y C    20.8239  -18.4795
            2   C8y C    20.8239  -19.9063
            3   C8y C    22.0285  -17.7718
            4   N4y N    19.5197  -18.0467
            5   N4y N    22.0285  -20.5907
            6   N5x N    19.5197  -20.3391
            7   N4y N    23.2508  -18.5087
            8   O5x O    22.0285  -16.3916
            9   C8x C    18.7009  -19.2046
            10  C1a C    19.0811  -16.7191
            11  C8y C    23.2508  -19.8538
            12  C1a C    22.0285  -22.0234
            13  C1b C    24.4671  -17.8186
            14  O5x O    24.5023  -20.5556
            15  C1b C    25.6720  -18.5146
            16  C1b C    26.8825  -17.8129
            17  C1b C    28.0872  -18.5146
            18  C5a C    29.2977  -17.8129
            19  C1a C    30.5083  -18.5146
            20  O5a O    29.2977  -16.4150
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13   11  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20    6   9 2
            21    7  11 1
///
ENTRY       C07425                      Compound
NAME        Pergolide
FORMULA     C19H26N2S
MASS        314.1817
REMARK      Same as: D08339
COMMENT     ergot alkaloid derivatives
DBLINKS     CAS: 66104-22-1
            PubChem: 9629
            NIKKAJI: J19.083G
ATOM        22
            1   C8y C    18.8582  -21.8811
            2   C8y C    18.8640  -20.5217
            3   C8y C    20.0310  -22.5639
            4   C8y C    17.6679  -22.5579
            5   C1y C    20.0368  -19.8390
            6   C8x C    17.6855  -19.8156
            7   C1x C    21.2097  -21.8870
            8   C8x C    20.0310  -23.9233
            9   N4x N    17.6679  -23.9233
            10  C8x C    16.4893  -21.8637
            11  C1y C    21.2097  -20.5217
            12  C1x C    20.0484  -18.4796
            13  C8x C    16.4951  -20.4924
            14  N1y N    22.3941  -19.8566
            15  C1y C    21.2329  -17.8144
            16  C1x C    22.4057  -18.4970
            17  C1b C    23.5610  -20.5391
            18  C1b C    21.2388  -16.4432
            19  C1b C    24.7513  -19.8682
            20  S2a S    22.4233  -15.7663
            21  C1a C    25.9241  -20.5625
            22  C1a C    22.4349  -14.4011
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    7  11 1
            23    8   9 1
            24   10  13 2
            25   15  16 1
///
ENTRY       C07426            Obsolete  Compound
NAME        Transferred to D00502
///
ENTRY       C07427                      Compound
NAME        Perphenazine;
            4-(3-(2-Chlorophenothiazin-10-YL)propyl)-1-piperazineethanol
FORMULA     C21H26ClN3OS
MASS        403.1485
REMARK      Same as: D00503
DBLINKS     CAS: 58-39-9
            PubChem: 9631
            ChEBI: 8028
            NIKKAJI: J1.387K
ATOM        27
            1   C8x C    25.4800  -18.5500
            2   C8x C    25.4800  -19.9500
            3   C8x C    26.6700  -20.6500
            4   C8y C    27.9300  -19.9500
            5   C8y C    27.9300  -18.5500
            6   C8x C    26.6700  -17.8500
            7   S2x S    29.1200  -20.6500
            8   C8y C    30.3100  -19.9500
            9   C8y C    30.3100  -18.5500
            10  N4y N    29.1200  -17.8500
            11  C8x C    31.5700  -20.6500
            12  C8x C    32.7600  -19.9500
            13  C8y C    32.7600  -18.5500
            14  C8x C    31.5700  -17.8500
            15  C1b C    29.1200  -16.4500
            16  C1b C    30.3100  -15.7500
            17  C1b C    31.5000  -16.4500
            18  N1y N    32.6900  -15.7500
            19  C1x C    33.8800  -16.4500
            20  C1x C    35.1400  -15.7500
            21  N1y N    35.1400  -14.3500
            22  C1x C    33.9500  -13.6500
            23  C1x C    32.6900  -14.3500
            24  C1b C    36.3300  -13.6500
            25  C1b C    37.5200  -14.3500
            26  O1a O    38.7100  -13.6500
            27  X   Cl   33.9500  -17.8500
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   18  23 1
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   13  27 1
///
ENTRY       C07428                      Compound
NAME        Phenacemide
FORMULA     C9H10N2O2
MASS        178.0742
REMARK      Same as: D00504
DBLINKS     CAS: 63-98-9
            PubChem: 9632
            NIKKAJI: J4.831C
ATOM        13
            1   C8y C    22.8273  -18.5270
            2   C1b C    24.0336  -17.8220
            3   C8x C    22.8273  -19.9314
            4   C8x C    21.6210  -17.8220
            5   C5a C    25.2397  -18.5213
            6   C8x C    21.6210  -20.6250
            7   C8x C    20.4030  -18.5270
            8   N1b N    26.4520  -17.8160
            9   O5a O    25.2397  -19.9257
            10  C8x C    20.4030  -19.9314
            11  C5a C    27.6583  -18.5154
            12  N1a N    28.8704  -17.8103
            13  O5a O    27.6640  -19.9140
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 2
///
ENTRY       C07429                      Compound
NAME        Phenazopyridine;
            3-(Phenylazo)-2,6-pyridinediamine
FORMULA     C11H11N5
MASS        213.1014
REMARK      Same as: D08346
DBLINKS     CAS: 94-78-0
            PubChem: 9633
            NIKKAJI: J4.703A
ATOM        16
            1   C8y C    33.2755  -17.5238
            2   C8y C    34.4910  -16.8286
            3   N2b N    32.0602  -16.8286
            4   C8x C    33.2755  -18.9205
            5   N5x N    35.7064  -17.5238
            6   N1a N    34.4910  -15.4319
            7   N2b N    30.8563  -17.5238
            8   C8x C    34.4910  -19.6275
            9   C8y C    35.7064  -18.9205
            10  C8y C    29.6467  -16.8286
            11  N1a N    36.9217  -19.6275
            12  C8x C    28.4256  -17.5238
            13  C8x C    29.6467  -15.4319
            14  C8x C    27.2160  -16.8286
            15  C8x C    28.4256  -14.7249
            16  C8x C    27.2160  -15.4319
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 2
            13   12  14 2
            14   13  15 1
            15   14  16 1
            16    8   9 2
            17   15  16 2
///
ENTRY       C07430                      Compound
NAME        Phenelzine
FORMULA     C8H12N2
MASS        136.1
REMARK      Same as: D08349
DBLINKS     CAS: 51-71-8
            PubChem: 9634
            NIKKAJI: J4.125D
ATOM        10
            1   C8y C    23.8000  -17.5000
            2   C8x C    23.8000  -16.1000
            3   C8x C    22.5400  -18.2000
            4   C1b C    24.9900  -18.2000
            5   C8x C    22.6100  -15.4000
            6   C8x C    21.3500  -17.5000
            7   C1b C    26.1800  -17.5000
            8   C8x C    21.3500  -16.1000
            9   N1b N    27.3700  -18.2000
            10  N1a N    28.6300  -17.5000
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10    6   8 2
///
ENTRY       C07431            Obsolete  Compound
NAME        Transferred to D00505
///
ENTRY       C07432                      Compound
NAME        Phenmetrazine
FORMULA     C11H15NO
MASS        177.1154
DBLINKS     CAS: 134-49-6
            PubChem: 9636
            NIKKAJI: J5.596D
ATOM        13
            1   C8y C    24.0105  -18.8539
            2   C1y C    25.2170  -19.5474
            3   C8x C    24.0105  -17.4550
            4   C8x C    22.8040  -19.5533
            5   C1y C    25.2170  -20.9519
            6   O2x O    26.4352  -18.8539
            7   C8x C    22.8040  -16.7497
            8   C8x C    21.5859  -18.8539
            9   N1x N    26.4352  -21.6514
            10  C1a C    24.0105  -21.6573
            11  C1x C    27.6474  -19.5474
            12  C8x C    21.5859  -17.4550
            13  C1x C    27.6474  -20.9462
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13    8  12 2
            14   11  13 1
///
ENTRY       C07433                      Compound
NAME        Phenmetrazine hydrochloride;
            Preludin
FORMULA     C11H15NO. HCl
MASS        213.092
REMARK      Same as: D05454
DBLINKS     CAS: 1707-14-8
            PubChem: 9637
            NIKKAJI: J473.008I
ATOM        14
            1   C8y C    22.6119  -18.8311
            2   C1y C    23.8171  -19.5239
            3   C8x C    22.6119  -17.4279
            4   C8x C    21.4008  -19.5239
            5   C1y C    23.8171  -20.9212
            6   O2x O    25.0280  -18.8252
            7   C8x C    21.4008  -16.7235
            8   C8x C    20.1842  -18.8311
            9   N1x N    25.0339  -21.6256
            10  C1a C    22.6119  -21.6256
            11  C1x C    26.2448  -19.5181
            12  C8x C    20.1842  -17.4279
            13  C1x C    26.2448  -20.9212
            14  X   Cl   29.0684  -19.7334
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13    8  12 2
            14   11  13 1
///
ENTRY       C07434                      Compound
NAME        Phenobarbital
FORMULA     C12H12N2O3
MASS        232.0848
REMARK      Same as: D00506
COMMENT     Barbiturates
DBLINKS     CAS: 50-06-6
            PubChem: 9638
            ChEBI: 8069
            NIKKAJI: J4.499G
ATOM        17
            1   C1z C    24.5688  -19.5768
            2   C8y C    25.7739  -18.8690
            3   C5x C    23.3288  -18.8924
            4   C5x C    24.5688  -20.9807
            5   C1b C    25.7679  -20.2728
            6   C8x C    26.9847  -19.5534
            7   C8x C    25.7562  -17.4653
            8   N1x N    22.1238  -19.5768
            9   O5x O    23.3288  -17.4770
            10  N1x N    23.3288  -21.6826
            11  O5x O    25.7621  -21.6826
            12  C1a C    27.1718  -20.2728
            13  C8x C    28.1895  -18.8457
            14  C8x C    26.9612  -16.7574
            15  C5x C    22.1238  -20.9807
            16  C8x C    28.1778  -17.4476
            17  O5x O    20.9130  -21.6766
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   13  16 2
            16   15  17 2
            17   10  15 1
            18   14  16 1
///
ENTRY       C07435                      Compound
NAME        Phenoxybenzamine
FORMULA     C18H22ClNO
MASS        303.139
REMARK      Same as: D08358
DBLINKS     CAS: 59-96-1
            PubChem: 9639
            NIKKAJI: J4.795C
ATOM        21
            1   C8y C    20.8637  -19.7686
            2   C1b C    22.0758  -20.4679
            3   C8x C    19.6632  -20.4679
            4   C8x C    20.8637  -18.3876
            5   N1c N    23.2821  -19.7686
            6   C8x C    18.4628  -19.7686
            7   C8x C    19.6632  -17.6824
            8   C1c C    24.4767  -20.4679
            9   C1b C    23.2821  -18.3876
            10  C8x C    18.4628  -18.3876
            11  C1b C    25.6830  -19.7686
            12  C1a C    24.4767  -21.8549
            13  C1b C    24.5757  -17.9154
            14  O2a O    26.8892  -20.4679
            15  X   Cl   24.5757  -16.5228
            16  C8y C    28.3053  -19.6929
            17  C8x C    28.2702  -18.3060
            18  C8x C    29.4999  -20.4156
            19  C8x C    29.5698  -17.6417
            20  C8x C    30.7354  -19.7453
            21  C8x C    30.7585  -18.3700
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21    7  10 2
            22   20  21 2
///
ENTRY       C07436            Obsolete  Compound
NAME        Transferred to D00507
///
ENTRY       C07437                      Compound
NAME        Phensuximide
FORMULA     C11H11NO2
MASS        189.079
REMARK      Same as: D00508
DBLINKS     CAS: 86-34-0
            PubChem: 9641
            NIKKAJI: J4.938G
ATOM        14
            1   C1y C    32.1300  -17.0100
            2   C8y C    30.8700  -17.7100
            3   C5x C    32.5500  -15.6800
            4   C1x C    33.2500  -17.8500
            5   C8x C    30.8700  -19.1100
            6   C8x C    29.6800  -17.0100
            7   N1y N    33.9500  -15.6800
            8   C5x C    34.3700  -17.0100
            9   C8x C    29.6800  -19.8100
            10  C8x C    28.4900  -17.7100
            11  O5x O    35.7000  -17.5000
            12  C8x C    28.4900  -19.1100
            13  C1a C    34.6500  -14.4900
            14  O5x O    31.8500  -14.4900
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 2
            11    9  12 1
            12    7   8 1
            13   10  12 2
            14    7  13 1
            15    3  14 2
///
ENTRY       C07438                      Compound
NAME        Phentermine;
            alpha,alpha-Dimethylphenethylamine
FORMULA     C10H15N
MASS        149.1204
REMARK      Same as: D05458
DBLINKS     CAS: 122-09-8
            PubChem: 9642
            ChEBI: 8080
            NIKKAJI: J5.348A
ATOM        11
            1   C8y C    25.2171  -18.8593
            2   C1b C    24.0106  -18.1542
            3   C8x C    25.2171  -20.2582
            4   C8x C    26.4352  -18.1542
            5   C1d C    22.7984  -18.8536
            6   C8x C    26.4352  -20.9576
            7   C8x C    27.6417  -18.8593
            8   C1a C    22.7925  -17.4488
            9   C1a C    22.7925  -20.2524
            10  N1a N    21.5919  -18.1483
            11  C8x C    27.6417  -20.2582
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  11 1
///
ENTRY       C07439            Obsolete  Compound
NAME        Transferred to D00509
///
ENTRY       C07440                      Compound
NAME        Phenylbutazone;
            Phenbutazone
FORMULA     C19H20N2O2
MASS        308.1525
REMARK      Same as: D00510
DBLINKS     CAS: 50-33-9
            PubChem: 9644
            ChEBI: 48574
            PDB-CCD: P1Z
            NIKKAJI: J792G
ATOM        23
            1   C1y C    18.0575  -13.2587
            2   C1b C    19.4603  -13.2587
            3   C5x C    17.2158  -12.1364
            4   N1y N    15.9065  -12.5572
            5   N1y N    15.9065  -13.9601
            6   C5x C    17.2158  -14.3809
            7   O5x O    17.6834  -15.6903
            8   O5x O    17.6834  -10.8270
            9   C8x C    12.2591  -10.4530
            10  C8x C    12.2591  -11.8558
            11  C8x C    13.4749  -12.5572
            12  C8y C    14.6907  -11.8558
            13  C8x C    14.6907  -10.4530
            14  C8x C    13.4749   -9.7516
            15  C8x C    12.2591  -14.6615
            16  C8x C    12.2591  -16.0643
            17  C8x C    13.4749  -16.7657
            18  C8x C    14.6907  -16.0643
            19  C8y C    14.6907  -14.6615
            20  C8x C    13.4749  -13.9601
            21  C1b C    20.1617  -12.0429
            22  C1b C    21.5646  -12.0429
            23  C1a C    22.2660  -10.8270
BOND        25
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   12   4 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   19   5 1
            23    2  21 1
            24   21  22 1
            25   22  23 1
///
ENTRY       C07441                      Compound
NAME        Phenylephrine
FORMULA     C9H13NO2
MASS        167.0946
REMARK      Same as: D08365
DBLINKS     CAS: 59-42-7
            PubChem: 9645
            ChEBI: 8093
            NIKKAJI: J8.601K
ATOM        12
            1   C8y C    25.8175  -19.8793
            2   C1c C    24.6008  -20.5836
            3   C8x C    25.8175  -18.4821
            4   C8x C    27.0284  -20.5779
            5   C1b C    23.3841  -19.8793
            6   O1a O    24.6008  -21.9809
            7   C8y C    27.0284  -17.7835
            8   C8x C    28.2394  -19.8793
            9   N1b N    22.1733  -20.5836
            10  C8x C    28.2394  -18.4821
            11  O1a O    27.0284  -16.3805
            12  C1a C    20.9623  -19.8793
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12    8  10 1
///
ENTRY       C07442            Obsolete  Compound
NAME        Transferred to D00511
///
ENTRY       C07443                      Compound
NAME        Phenytoin
FORMULA     C15H12N2O2
MASS        252.0899
REMARK      Same as: D00512
DBLINKS     CAS: 57-41-0
            PubChem: 9647
            ChEBI: 8107
            NIKKAJI: J2.325F
ATOM        19
            1   C8x C    28.4200  -18.1300
            2   C8x C    28.4200  -19.5300
            3   C8x C    29.6100  -20.2300
            4   C8x C    30.8700  -19.5300
            5   C8y C    30.8700  -18.1300
            6   C8x C    29.6100  -17.4300
            7   C8x C    33.2500  -19.5300
            8   C8y C    33.2500  -18.1300
            9   C1z C    32.0600  -17.4300
            10  C8x C    34.5100  -20.2300
            11  C8x C    35.7000  -19.5300
            12  C8x C    35.7000  -18.1300
            13  C8x C    34.5100  -17.4300
            14  N1x N    33.1800  -16.5900
            15  C2y C    32.6900  -15.2600
            16  N2x N    31.2900  -15.2600
            17  C5x C    30.9400  -16.5900
            18  O1a O    33.4600  -14.0700
            19  O5x O    29.5400  -16.5900
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19    9  17 1
            20   15  18 1
            21   17  19 2
///
ENTRY       C07445                      Compound
NAME        Pindolol
FORMULA     C14H20N2O2
MASS        248.1525
REMARK      Same as: D00513
DBLINKS     CAS: 13523-86-9
            PubChem: 9648
            ChEBI: 8214
            NIKKAJI: J3.439H
ATOM        18
            1   C8y C    18.9000  -17.2200
            2   C8y C    18.9000  -18.6200
            3   C8y C    20.1600  -16.5200
            4   C8x C    17.5700  -16.8000
            5   N4x N    17.5700  -19.1100
            6   C8x C    20.1600  -19.3200
            7   C8x C    21.3500  -17.2200
            8   O2a O    20.1600  -15.1200
            9   C8x C    16.8000  -17.9200
            10  C8x C    21.3500  -18.6200
            11  C1b C    21.3500  -14.4200
            12  C1c C    22.5400  -15.1200
            13  C1b C    23.8000  -14.4200
            14  O1a O    22.5400  -16.5200
            15  N1b N    24.9900  -15.1200
            16  C1c C    26.1800  -14.4200
            17  C1a C    27.4400  -15.1200
            18  C1a C    26.1800  -13.0200
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18    5   9 1
            19    7  10 1
///
ENTRY       C07446                      Compound
NAME        Isonicotinic acid
FORMULA     C6H5NO2
MASS        123.032
REACTION    R08249 R08251 R08252
PATHWAY     ko00983  Drug metabolism - other enzymes
ENZYME      3.5.1.-
DBLINKS     CAS: 55-22-1
            PubChem: 9649
            ChEBI: 6032
            NIKKAJI: J4.559D
ATOM        9
            1   C8y C    25.5583  -16.7080
            2   C8x C    25.5540  -15.3060
            3   C8x C    24.3526  -17.4134
            4   C6a C    26.7763  -17.4024
            5   C8x C    24.3411  -14.6145
            6   C8x C    23.0697  -16.7219
            7   O6a O    26.7806  -18.8044
            8   O6a O    27.9870  -16.6998
            9   N5x N    23.1273  -15.3221
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     4   8 1
            8     5   9 1
            9     6   9 2
///
ENTRY       C07447                      Compound
NAME        Acetylhydrazine
FORMULA     C2H6N2O
MASS        74.048
REACTION    R08249 R08250
PATHWAY     ko00983  Drug metabolism - other enzymes
ENZYME      2.3.1.5         3.5.1.-
DBLINKS     CAS: 1068-57-1
            PubChem: 9650
            ChEBI: 2422
            NIKKAJI: J7.446B
ATOM        5
            1   C5a C    25.6900  -17.7100
            2   N1b N    24.4300  -18.3400
            3   C1a C    26.8800  -18.4100
            4   O5a O    25.6900  -16.3100
            5   N1a N    23.2400  -17.6400
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
///
ENTRY       C07448                      Compound
NAME        Burimamide
FORMULA     C9H16N4S
MASS        212.1096
COMMENT     H2-receptor antagonist [HSA:3274] [PATH:hsa04080(3274)]
PATHWAY     map07038  Antacids
            map07227  Histamine H2/H3 receptor agonists/antagonists
DBLINKS     CAS: 34970-69-9
            PubChem: 9651
            NIKKAJI: J161.437A
ATOM        14
            1   C8y C    21.8580  -16.2871
            2   C8x C    20.5820  -16.8490
            3   N5x N    21.7116  -14.8823
            4   C1b C    23.0756  -16.9836
            5   N4x N    19.6455  -15.8071
            6   C8x C    20.3420  -14.5954
            7   C1b C    24.2870  -16.2871
            8   C1b C    25.4987  -16.9836
            9   C1b C    26.7103  -16.2871
            10  N1b N    27.9220  -16.9836
            11  C2c C    29.1396  -16.2871
            12  N1b N    30.3512  -16.9836
            13  S0  S    29.1396  -14.8823
            14  C1a C    31.5629  -16.2871
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14    5   6 1
///
ENTRY       C07449                      Compound
NAME        Metiamide
FORMULA     C9H16N4S2
MASS        244.0816
REMARK      Same as: D05004
DBLINKS     CAS: 34839-70-8
            PubChem: 9652
            NIKKAJI: J19.552I
ATOM        15
            1   C8y C    28.2800  -17.2200
            2   C8y C    27.0200  -17.6400
            3   N5x N    28.2800  -15.8200
            4   C1b C    29.5400  -17.9200
            5   N4x N    26.1100  -16.5900
            6   C8x C    26.9500  -15.4000
            7   S2a S    30.7300  -17.2200
            8   C1b C    31.9900  -17.9200
            9   C1b C    33.1800  -17.2200
            10  N1b N    34.3700  -17.9200
            11  C2c C    35.6300  -17.2200
            12  N1b N    36.8200  -17.9200
            13  S0  S    35.6300  -15.8200
            14  C1a C    38.0100  -17.2200
            15  C1a C    26.6000  -18.9700
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14    5   6 1
            15    2  15 1
///
ENTRY       C07450                      Compound
NAME        Dexmedetomidine
FORMULA     C13H16N2
MASS        200.1313
REMARK      Same as: D00514
DBLINKS     CAS: 113775-47-6
            PubChem: 9653
            ChEBI: 4466
            NIKKAJI: J263.999H
ATOM        15
            1   C8y C    21.8272  -21.6681
            2   C1c C    23.0385  -20.9602
            3   C8y C    20.6160  -20.9602
            4   C8x C    21.8272  -23.0606
            5   C8y C    24.2672  -21.6681
            6   C1a C    23.0385  -19.5617
            7   C8y C    19.3990  -21.6681
            8   C1a C    20.6103  -19.5617
            9   C8x C    20.6160  -23.7628
            10  C8x C    24.2846  -23.0713
            11  N5x N    25.5855  -21.2142
            12  C8x C    19.4048  -23.0723
            13  C1a C    18.1879  -20.9660
            14  N4x N    25.6226  -23.4793
            15  C8x C    26.4129  -22.3344
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 2
            12    7  13 1
            13   10  14 1
            14   11  15 2
            15    9  12 1
            16   14  15 1
///
ENTRY       C07451                      Compound
NAME        Moxonidine
FORMULA     C9H12ClN5O
MASS        241.073
REMARK      Same as: D05087
DBLINKS     CAS: 75438-57-2
            PubChem: 9654
            NIKKAJI: J32.886C
ATOM        16
            1   C8y C    31.5856  -16.4700
            2   C8y C    31.5856  -17.8631
            3   C8y C    30.3672  -15.7645
            4   N1b N    32.7980  -15.7645
            5   N5x N    30.3672  -18.5626
            6   O2a O    32.7922  -18.5626
            7   N5x N    29.1489  -16.4700
            8   X   Cl   30.3613  -14.3597
            9   C2y C    34.0163  -16.4700
            10  C8y C    29.1546  -17.8748
            11  C1a C    32.7922  -19.9558
            12  N1x N    35.3427  -16.0385
            13  N2x N    34.0149  -17.8757
            14  C1a C    27.9539  -18.5800
            15  C1x C    36.1631  -17.1670
            16  C1x C    35.3479  -18.3011
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16    7  10 2
            17   15  16 1
///
ENTRY       C07452                      Compound
NAME        Tizanidine
FORMULA     C9H8ClN5S
MASS        253.0189
REMARK      Same as: D08611
DBLINKS     CAS: 51322-75-9
            PubChem: 9655
            NIKKAJI: J11.180E
ATOM        16
            1   C8y C    29.0500  -18.0600
            2   C8y C    29.0500  -16.6600
            3   C8y C    27.7900  -18.8300
            4   N5x N    30.1000  -19.0400
            5   N1b N    30.2400  -15.9600
            6   C8y C    27.7900  -15.9600
            7   C8x C    26.6000  -18.0600
            8   N5x N    28.1400  -20.1600
            9   S2x S    29.5400  -20.3000
            10  C2y C    31.4300  -16.7300
            11  C8x C    26.6000  -16.6600
            12  X   Cl   27.7900  -14.5600
            13  N1x N    32.7600  -16.2400
            14  N2x N    31.4300  -18.1300
            15  C1x C    33.6000  -17.3600
            16  C1x C    32.8300  -18.4800
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   14  16 1
            16    7  11 2
            17    8   9 1
            18   15  16 1
///
ENTRY       C07453                      Compound
NAME        Epinine;
            Deoxyepinephrine
FORMULA     C9H13NO2
MASS        167.0946
DBLINKS     CAS: 501-15-5
            PubChem: 9656
            NIKKAJI: J6.117D
ATOM        12
            1   C8y C    25.0600  -15.1200
            2   C8x C    23.8700  -14.4200
            3   C8x C    25.0600  -16.5200
            4   C1b C    26.2500  -14.4200
            5   C8y C    22.6100  -15.1200
            6   C8x C    23.8700  -17.2200
            7   C1b C    27.5100  -15.1200
            8   C8y C    22.6100  -16.5200
            9   O1a O    21.4200  -14.4200
            10  N1b N    28.7000  -14.4200
            11  O1a O    21.4200  -17.2200
            12  C1a C    29.8900  -15.1200
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12    6   8 2
///
ENTRY       C07454                      Compound
NAME        N-Guanylhistamine
FORMULA     C6H11N5
MASS        153.1014
PATHWAY     map07038  Antacids
            map07227  Histamine H2/H3 receptor agonists/antagonists
DBLINKS     CAS: 18431-51-1
            PubChem: 9657
            NIKKAJI: J161.436C
ATOM        11
            1   C8y C    23.7146  -16.3043
            2   C1b C    24.9247  -17.0128
            3   C8x C    22.3212  -16.3308
            4   N5x N    24.1188  -14.9577
            5   C1b C    26.1416  -16.3107
            6   N4x N    21.8589  -15.0088
            7   C8x C    22.9684  -14.1599
            8   N1b N    27.3528  -17.0128
            9   C2c C    28.5639  -16.3107
            10  N1a N    29.7750  -17.0128
            11  N2a N    28.5639  -14.9124
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11    6   7 1
///
ENTRY       C07455                      Compound
NAME        Nitroglycerin;
            Glyceryl trinitrate
FORMULA     C3H5N3O9
MASS        227.0026
REMARK      Same as: D00515
DBLINKS     CAS: 55-63-0
            PubChem: 9658
            ChEBI: 28787
            NIKKAJI: J4.491A
ATOM        15
            1   C1c C    25.0868  -17.7109
            2   C1b C    25.0926  -16.3122
            3   C1b C    25.0751  -19.1097
            4   O2a O    23.6822  -17.7109
            5   O2a O    26.4914  -16.3122
            6   O2a O    26.4797  -19.1097
            7   N2b N    22.2834  -17.7051 #+
            8   N2b N    27.8900  -16.3122 #+
            9   N2b N    27.8783  -19.1097 #+
            10  O3a O    22.2776  -16.3063
            11  O3a O    20.8848  -17.6992 #-
            12  O3a O    27.8841  -14.9134
            13  O3a O    29.2946  -16.3122 #-
            14  O3a O    27.8724  -17.7109
            15  O3a O    29.2770  -19.1097 #-
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     7  10 2
            10    7  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 2
            14    9  15 1
///
ENTRY       C07456                      Compound
NAME        Isosorbide dinitrate
FORMULA     C6H8N2O8
MASS        236.0281
REMARK      Same as: D00516
DBLINKS     CAS: 87-33-2
            PubChem: 9659
            ChEBI: 6061
            NIKKAJI: J3.899G
ATOM        16
            1   C1y C    32.1300  -17.9200
            2   C1y C    32.1300  -16.5200
            3   C1y C    30.8000  -16.1000
            4   C1x C    30.0300  -17.2200
            5   O2x O    30.8000  -18.3400
            6   C1y C    33.4600  -18.3400
            7   C1x C    34.3000  -17.2200
            8   O2x O    33.4600  -16.1000
            9   O2a O    33.8800  -19.6700
            10  O2a O    30.3800  -14.7700
            11  N2b N    28.9800  -14.7700 #+
            12  O3a O    28.2100  -13.5100 #-
            13  O3a O    28.2800  -15.9600
            14  N2b N    35.2800  -19.6700 #+
            15  O3a O    35.9800  -20.8600 #-
            16  O3a O    35.9800  -18.3400
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   8 1
            10    6   9 1 #Up
            11    3  10 1 #Down
            12   10  11 1
            13   11  12 1
            14   11  13 2
            15    9  14 1
            16   14  15 1
            17   14  16 2
///
ENTRY       C07457                      Compound
NAME        Amyl nitrite;
            Isoamyl nitrite
FORMULA     C5H11NO2
MASS        117.079
REMARK      Same as: D00517
DBLINKS     CAS: 110-46-3
            PubChem: 9660
            ChEBI: 2691
            NIKKAJI: J5.092J
ATOM        8
            1   C1b C    20.0224  -18.4495
            2   C1b C    21.2325  -17.7455
            3   C1c C    18.8120  -17.7455
            4   O2a O    22.4429  -18.4495
            5   C1a C    17.6018  -18.4495
            6   C1a C    18.8120  -16.3431
            7   N2b N    23.6531  -17.7455
            8   O3a O    24.8633  -18.4436
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     7   8 2
///
ENTRY       C07458                      Compound
NAME        Sulfanilamide;
            Sulfamine;
            Prontosil album
FORMULA     C6H8N2O2S
MASS        172.0306
REMARK      Same as: D08543
PATHWAY     map07017  Sulfonamide derivatives - diuretics
            map07018  Sulfonamide derivatives - hypoglycemic agents
DBLINKS     CAS: 63-74-1
            PubChem: 9661
            ChEBI: 45373
            PDB-CCD: SAN
            NIKKAJI: J4.829A
ATOM        11
            1   S4a S    27.9814  -15.8790
            2   C8y C    26.8038  -16.5669
            3   N1a N    29.2230  -15.0338
            4   O3c O    29.1181  -16.8874
            5   O3c O    26.8914  -14.8472
            6   C8x C    25.6264  -15.8907
            7   C8x C    26.8097  -17.9309
            8   C8x C    24.4488  -16.5785
            9   C8x C    25.6381  -18.6128
            10  C8y C    24.4605  -17.9426
            11  N1a N    23.2948  -18.6304
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 2
            6     2   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 2
            10   10  11 1
            11    9  10 1
///
ENTRY       C07459                      Compound
NAME        Dichlorphenamide;
            Diclofenamide
FORMULA     C6H6Cl2N2O4S2
MASS        303.9146
REMARK      Same as: D00518
DBLINKS     CAS: 120-97-8
            PubChem: 9662
            ChEBI: 101085
            PDB-CCD: I7A
            NIKKAJI: J8.589H
ATOM        16
            1   C8y C    18.1300  -17.5000
            2   C8x C    18.1300  -18.9000
            3   C8y C    19.3424  -19.6000
            4   C8y C    20.5549  -18.9000
            5   C8y C    20.5549  -17.5000
            6   C8x C    19.3424  -16.8000
            7   S4a S    16.9176  -16.8000
            8   S4a S    21.7860  -16.7890
            9   N1a N    15.7051  -16.1000
            10  N1a N    22.9984  -16.0890
            11  X   Cl   21.7860  -19.6110
            12  X   Cl   19.3424  -20.9998
            13  O3c O    17.6176  -15.5876
            14  O3c O    16.2176  -18.0124
            15  O3c O    21.0860  -15.5765
            16  O3c O    22.4860  -18.0014
BOND        16
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     5   8 1
            9     7   9 1
            10    8  10 1
            11    4  11 1
            12    3  12 1
            13    7  13 2
            14    7  14 2
            15    8  15 2
            16    8  16 2
///
ENTRY       C07460                      Compound
NAME        Chloraminophenamide;
            4-Amino-6-chloro-1,3-benzenedisulfonamide
FORMULA     C6H8ClN3O4S2
MASS        284.9645
DBLINKS     CAS: 121-30-2
            PubChem: 9663
            PDB-CCD: I7B
            NIKKAJI: J40.701A
ATOM        16
            1   S4a S    -1.4379    0.4586
            2   C8y C    -0.7207    0.0517
            3   N1a N    -2.1586    0.8655
            4   O3c O    -1.0310    1.1759
            5   O3c O    -1.8483   -0.2621
            6   C8y C    -0.7138   -0.7862
            7   C8x C    -0.0034    0.4690
            8   C8x C     0.0069   -1.1862
            9   N1a N    -1.4241   -1.2000
            10  C8y C     0.7172    0.0552
            11  C8y C     0.7207   -0.7690
            12  S4a S     1.4310    0.4759
            13  X   Cl    1.4414   -1.1828
            14  N1a N     2.1483    0.8931
            15  O3c O     1.0172    1.1862
            16  O3c O     1.8483   -0.2414
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 2
            6     2   7 1
            7     6   8 1
            8     6   9 1
            9     7  10 2
            10    8  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   12  16 2
            16   10  11 1
///
ENTRY       C07461                      Compound
NAME        Chlorothiazide
FORMULA     C7H6ClN3O4S2
MASS        294.9488
REMARK      Same as: D00519
DBLINKS     CAS: 58-94-6
            PubChem: 9664
            ChEBI: 3640
            NIKKAJI: J2.807J
ATOM        17
            1   C8y C    19.8889  -15.0612
            2   C8y C    19.8946  -16.4185
            3   C8x C    21.0648  -14.3768
            4   S2x S    18.7070  -14.3943
            5   C8x C    21.0705  -17.0914
            6   N5x N    18.7304  -17.1088
            7   C8y C    22.2407  -15.0495
            8   N4x N    17.5371  -15.0846
            9   O3c O    17.3849  -13.5811
            10  O3c O    19.9298  -13.5577
            11  C8y C    22.2465  -16.4068
            12  C8x C    17.5488  -16.4419
            13  S4a S    23.4166  -14.3651
            14  X   Cl   23.4283  -17.0797
            15  N1a N    24.6568  -13.5168
            16  O3c O    24.5457  -15.3714
            17  O3c O    22.3284  -13.3295
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 2
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17    7  11 1
            18    8  12 1
///
ENTRY       C07462            Obsolete  Compound
NAME        Transferred to D00520
///
ENTRY       C07463                      Compound
NAME        Terfenadine
FORMULA     C32H41NO2
MASS        471.3137
REMARK      Same as: D00521
DBLINKS     CAS: 50679-08-8
            PubChem: 9666
            NIKKAJI: J9.749G
ATOM        35
            1   C8x C    25.4100  -20.3000
            2   C8x C    25.4100  -21.7000
            3   C8x C    26.6000  -22.4000
            4   C8x C    27.8600  -21.7000
            5   C8y C    27.8600  -20.3000
            6   C8x C    26.6000  -19.6000
            7   C8x C    30.2400  -21.7000
            8   C8y C    30.2400  -20.3000
            9   C1d C    29.0500  -19.6000
            10  C8x C    31.5000  -22.4000
            11  C8x C    32.6900  -21.7000
            12  C8x C    32.6900  -20.3000
            13  C8x C    31.5000  -19.6000
            14  C1y C    29.0500  -18.2000
            15  C1x C    30.2400  -17.5000
            16  C1x C    30.2400  -16.1000
            17  N1y N    29.0500  -15.4000
            18  C1x C    27.8600  -16.1000
            19  C1x C    27.8600  -17.5000
            20  O1a O    27.8600  -18.9000
            21  C1b C    29.0500  -14.0000
            22  C1b C    30.3100  -13.3000
            23  C1b C    31.5000  -14.0000
            24  C1c C    32.6900  -13.3000
            25  C8y C    33.8800  -14.0000
            26  O1a O    32.6900  -11.9000
            27  C8x C    33.8800  -15.4000
            28  C8x C    35.0700  -16.1000
            29  C8y C    36.2600  -15.4000
            30  C8x C    36.2600  -14.0000
            31  C8x C    35.0700  -13.3000
            32  C1d C    37.5200  -16.1000
            33  C1a C    38.7100  -16.8000
            34  C1a C    36.8200  -17.3600
            35  C1a C    38.2200  -14.9100
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    9  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   29  32 1
            36   32  33 1
            37   32  34 1
            38   32  35 1
///
ENTRY       C07464                      Compound
NAME        Ketanserin
FORMULA     C22H22FN3O3
MASS        395.1645
REMARK      Same as: D02363
DBLINKS     CAS: 74050-98-9
            PubChem: 9667
            ChEBI: 6123
            NIKKAJI: J12.099E
ATOM        29
            1   C8y C    38.1500  -14.7000
            2   C8y C    38.1500  -16.1000
            3   N4x N    36.9600  -14.0000
            4   C8x C    39.3400  -14.0000
            5   C8y C    36.9600  -16.8000
            6   C8x C    39.3400  -16.8000
            7   C8y C    35.7000  -14.7000
            8   C8x C    40.6000  -14.7000
            9   N4y N    35.7000  -16.1000
            10  O5x O    36.9600  -18.2000
            11  C8x C    40.6000  -16.1000
            12  O5x O    34.5100  -14.0000
            13  C1b C    34.5100  -16.8000
            14  C1b C    33.3200  -16.1000
            15  N1y N    32.0600  -16.8000
            16  C1x C    30.8700  -16.1000
            17  C1x C    32.0600  -18.2000
            18  C1x C    29.6800  -16.8000
            19  C1x C    30.8700  -18.9000
            20  C1y C    29.6800  -18.2000
            21  C5a C    28.4200  -18.9000
            22  O5a O    28.4200  -20.3000
            23  C8y C    27.2300  -18.2000
            24  C8x C    27.2300  -16.8000
            25  C8x C    26.0400  -16.1000
            26  C8y C    24.8500  -16.8000
            27  C8x C    24.8500  -18.2000
            28  C8x C    26.0400  -18.9000
            29  X   F    23.5900  -16.1000
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7   9 1
            21    8  11 2
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   23  28 1
            32   26  29 1
///
ENTRY       C07465                      Compound
NAME        Remikiren;
            Ro 42-5892
FORMULA     C33H50N4O6S
MASS        630.3451
REMARK      Same as: D09038
DBLINKS     CAS: 126222-34-2
            PubChem: 9668
            NIKKAJI: J419.436E
ATOM        44
            1   C1c C     1.7655   -0.1517
            2   N1b N     1.0483   -0.5586
            3   C1b C     1.7690    0.9793
            4   C1c C     2.4759   -0.5621
            5   C5a C     0.3310   -0.1483
            6   C1y C     2.3172    1.4793
            7   C1c C     3.1931   -0.1517
            8   O1a O     2.4655   -1.2621
            9   C1c C    -0.3862   -0.5586
            10  O5a O     0.3310    0.6828
            11  C1x C     3.0310    1.0621
            12  C1x C     2.3207    2.3000
            13  C1y C     3.9103   -0.5621
            14  O1a O     3.2138    0.5448
            15  C1b C    -0.3966   -1.3621
            16  N1b N    -1.1069   -0.1483
            17  C1x C     3.7483    1.4690
            18  C1x C     3.0345    2.7103
            19  C1x C     4.7379   -0.5655
            20  C1x C     4.3241   -1.2828
            21  C8y C     0.2310   -1.8414
            22  C5a C    -1.8241   -0.5586
            23  C1x C     3.7483    2.2966
            24  C8x C     0.3103   -2.6759
            25  N5x N     0.9966   -1.5172
            26  C1c C    -2.5448   -0.1483
            27  O5a O    -1.8241   -1.3897
            28  N4x N     1.1241   -2.8552
            29  C8x C     1.5448   -2.1379
            30  C1b C    -2.5345    0.6931
            31  C1b C    -3.2621   -0.5586
            32  C8y C    -1.8207    1.1069
            33  S4a S    -3.9793   -0.1552
            34  C8x C    -1.1000    0.6966
            35  C8x C    -1.8207    1.9310
            36  C1d C    -4.7000   -0.5724
            37  O3c O    -3.9862    0.6724
            38  O3c O    -3.9862   -0.9828
            39  C8x C    -0.3897    1.1069
            40  C8x C    -1.1035    2.3414
            41  C1a C    -5.4172   -0.1552
            42  C1a C    -4.7034   -1.4000
            43  C1a C    -4.7069    0.2621
            44  C8x C    -0.3862    1.9276
BOND        47
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Down
            14    9  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 1
            19   13  20 1
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   21  24 2
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   24  28 1
            28   25  29 2
            29   26  30 1 #Down
            30   26  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 2
            34   32  35 1
            35   33  36 1
            36   33  37 2
            37   33  38 2
            38   34  39 1
            39   35  40 2
            40   36  41 1
            41   36  42 1
            42   36  43 1
            43   39  44 2
            44   18  23 1
            45   19  20 1
            46   28  29 1
            47   40  44 1
///
ENTRY       C07466                      Compound
NAME        Enalkiren;
            A 64662
FORMULA     C35H56N6O6
MASS        656.4261
REMARK      Same as: D03738
DBLINKS     CAS: 113082-98-7
            PubChem: 9669
            NIKKAJI: J397.578I
ATOM        47
            1   C1c C    30.0735  -16.1877
            2   C1b C    30.0735  -17.5133
            3   C5a C    31.3293  -15.4900
            4   N1b N    28.8874  -15.4900
            5   C8y C    31.1200  -18.3505
            6   N1b N    32.5154  -16.1877
            7   O5a O    31.3293  -14.0947
            8   C5a C    27.7013  -16.1877
            9   C8x C    31.1503  -19.7558
            10  N5x N    32.5028  -17.9670
            11  C1c C    33.7014  -15.4900
            12  C1c C    26.4456  -15.4900
            13  O5a O    27.7013  -17.5830
            14  N4x N    32.4208  -20.2774
            15  C8x C    33.2708  -19.1194
            16  C1b C    33.7014  -13.4669
            17  C1c C    34.9572  -16.1877
            18  C1b C    26.4456  -14.0947
            19  N1b N    25.2595  -16.1877
            20  C1y C    34.6782  -12.6296
            21  C1c C    36.1433  -15.4900
            22  O1a O    34.9571  -17.3738
            23  C8y C    27.7013  -13.3970
            24  C5a C    24.0037  -15.4900
            25  C1x C    35.8642  -13.3272
            26  C1x C    34.6782  -11.2342
            27  C1b C    37.3294  -16.1877
            28  C8x C    28.8874  -14.0947
            29  C8x C    27.7013  -12.0015
            30  C1b C    22.8176  -16.1877
            31  O5a O    24.0037  -14.0947
            32  C1x C    37.0503  -12.6296
            33  C1x C    35.8642  -10.5365
            34  C1c C    38.5852  -15.4900
            35  C8x C    30.0735  -13.3970
            36  C8x C    28.8874  -11.3039
            37  C1d C    21.6315  -15.4900
            38  C1x C    37.0503  -11.2342
            39  C1a C    39.7713  -16.1877
            40  C1a C    38.5852  -14.0947
            41  C8y C    30.0735  -12.0015
            42  O2a O    31.3293  -11.3039
            43  C1a C    32.5041  -11.9953
            44  O1a O    36.1436  -14.0805
            45  N1a N    20.4241  -14.7929
            46  C1a C    22.3350  -14.2831
            47  C1a C    20.9311  -16.6918
BOND        49
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 2
            15   11  16 1 #Up
            16   11  17 1
            17   12  18 1 #Up
            18   12  19 1
            19   16  20 1
            20   17  21 1
            21   17  22 1 #Down
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1
            26   21  27 1
            27   23  28 2
            28   23  29 1
            29   24  30 1
            30   24  31 2
            31   25  32 1
            32   26  33 1
            33   27  34 1
            34   28  35 1
            35   29  36 2
            36   30  37 1
            37   32  38 1
            38   34  39 1
            39   34  40 1
            40   35  41 2
            41   41  42 1
            42   14  15 1
            43   33  38 1
            44   36  41 1
            45   42  43 1
            46   21  44 1 #Up
            47   37  45 1
            48   37  46 1
            49   37  47 1
///
ENTRY       C07467                      Compound
NAME        Eprosartan
FORMULA     C23H24N2O4S
MASS        424.1457
REMARK      Same as: D04040
DBLINKS     CAS: 133040-01-4
            PubChem: 9670
            ChEBI: 4814
            NIKKAJI: J380.264G
ATOM        30
            1   N4y N    21.9392  -16.4792
            2   C8y C    23.0766  -15.6451
            3   C8y C    22.3766  -17.8092
            4   C1b C    20.7143  -15.7909
            5   C2b C    23.0766  -14.2451
            6   C8x C    24.2141  -16.4792
            7   N5x N    23.7766  -17.8092
            8   C1b C    21.5484  -18.9466
            9   C8y C    19.5125  -16.5141
            10  C2c C    24.2784  -13.5451
            11  C1b C    22.1258  -20.2299
            12  C8x C    19.5359  -17.9200
            13  C8x C    18.2817  -15.8317
            14  C1b C    25.4858  -14.2392
            15  C6a C    24.2724  -12.1508
            16  C1b C    21.2975  -21.3557
            17  C8x C    18.3284  -18.6374
            18  C8x C    17.0801  -16.5550
            19  C8y C    26.6932  -13.5392
            20  O6a O    25.4799  -11.4509
            21  O6a O    23.0592  -11.4568
            22  C1a C    21.8751  -22.6390
            23  C8y C    17.1151  -17.9550
            24  C8x C    27.9707  -14.0993
            25  S2x S    26.8391  -12.1451
            26  C6a C    15.9193  -18.6724
            27  C8x C    28.9040  -13.0609
            28  C8x C    28.2041  -11.8535
            29  O6a O    14.6942  -17.9958
            30  O6a O    15.9427  -20.0665
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    8  11 1
            11    9  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   16  22 1
            22   17  23 2
            23   19  24 2
            24   19  25 1
            25   23  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 2
            30    6   7 1
            31   18  23 1
            32   27  28 2
///
ENTRY       C07468                      Compound
NAME        Candesartan
FORMULA     C24H20N6O3
MASS        440.1597
REMARK      Same as: D00522
DBLINKS     CAS: 139481-59-7
            PubChem: 9671
            ChEBI: 3347
            NIKKAJI: J540.291C
ATOM        33
            1   C8y C    22.0850  -15.5109
            2   N4y N    21.6416  -14.1867
            3   C8y C    23.4790  -15.5166
            4   C8y C    21.3850  -16.7182
            5   C8y C    22.7790  -13.3526
            6   C1b C    20.4167  -13.4984
            7   N5x N    23.9165  -14.1867
            8   C8x C    24.1731  -16.7241
            9   C8x C    22.0790  -17.9257
            10  C6a C    20.6733  -17.9199
            11  O2a O    22.7790  -11.9526
            12  C8y C    19.2150  -14.2217
            13  C8x C    23.4731  -17.9316
            14  O6a O    19.2733  -17.9082
            15  O6a O    21.3557  -19.1331
            16  C1b C    23.9922  -11.2526
            17  C8x C    17.9842  -13.5392
            18  C8x C    19.2441  -15.5984
            19  C1a C    23.9922   -9.8526
            20  C8x C    16.7826  -14.2625
            21  C8x C    18.0309  -16.3450
            22  C8y C    16.8176  -15.6625
            23  C8y C    15.6102  -16.3799
            24  C8y C    14.3794  -15.7032
            25  C8x C    15.6335  -17.7798
            26  C8y C    14.3560  -14.2975
            27  C8x C    13.1836  -16.4208
            28  C8x C    14.4318  -18.5032
            29  N4x N    13.2243  -13.4925
            30  N5x N    15.4877  -13.4517
            31  C8x C    13.2127  -17.8265
            32  N5x N    13.6327  -12.1509
            33  N5x N    15.0326  -12.1277
BOND        37
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   26  29 1
            29   26  30 2
            30   27  31 1
            31   29  32 1
            32   30  33 1
            33    5   7 2
            34    9  13 1
            35   21  22 2
            36   28  31 2
            37   32  33 2
///
ENTRY       C07469                      Compound
NAME        Irbesartan
FORMULA     C25H28N6O
MASS        428.2325
REMARK      Same as: D00523
DBLINKS     CAS: 138402-11-6
            PubChem: 9672
            ChEBI: 5959
            NIKKAJI: J549.417F
ATOM        32
            1   C8x C    25.6200  -16.5200
            2   C8x C    25.6200  -17.9200
            3   C8x C    26.8800  -18.6200
            4   C8x C    28.0700  -17.9200
            5   C8y C    28.0700  -16.5200
            6   C8y C    26.8800  -15.7500
            7   C8y C    29.3300  -15.7500
            8   C8x C    30.5200  -16.4500
            9   C8x C    31.7100  -15.7500
            10  C8y C    31.7100  -14.3500
            11  C8x C    30.5200  -13.6500
            12  C8x C    29.3300  -14.3500
            13  C8y C    26.8800  -14.3500
            14  N5x N    28.0000  -13.5800
            15  N5x N    27.5100  -12.2500
            16  N5x N    26.1800  -12.2500
            17  N4x N    25.7600  -13.5800
            18  C1b C    32.9700  -13.6500
            19  N1y N    34.1600  -14.3500
            20  C5x C    34.1600  -15.7500
            21  C1z C    35.4900  -16.1700
            22  N2x N    36.3300  -15.0500
            23  C2y C    35.4900  -13.9300
            24  O5x O    32.9700  -16.5900
            25  C1b C    35.4900  -12.5300
            26  C1b C    36.6800  -11.8300
            27  C1b C    37.8700  -12.5300
            28  C1x C    34.6500  -17.2900
            29  C1x C    35.4900  -18.4800
            30  C1x C    36.8200  -18.0600
            31  C1x C    36.8200  -16.6600
            32  C1a C    39.0600  -11.8300
BOND        36
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    6  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 1
            20   10  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 2
            26   19  23 1
            27   20  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   21  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   21  31 1
            36   27  32 1
///
ENTRY       C07471                      Compound
NAME        Methacholine;
            Acetyl-beta-methylcholine
FORMULA     C8H18NO2
MASS        160.1338
COMMENT     muscarinic cholinergic receptor agonist
DBLINKS     CAS: 55-92-5
            PubChem: 9674
            ChEBI: 6804
            NIKKAJI: J11.055H
ATOM        11
            1   C1b C    23.3974  -23.9226
            2   N1d N    22.2130  -23.2341 #+
            3   C1c C    24.5817  -23.2341
            4   C1a C    21.4778  -24.5703
            5   C1a C    21.5303  -21.8981
            6   C1a C    20.8477  -23.2341
            7   O7a O    25.7661  -23.9226
            8   C1a C    24.5817  -21.8398
            9   C7a C    26.9505  -23.2341
            10  C1a C    28.1349  -23.9226
            11  O6a O    26.9505  -21.8689
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     7   9 1
            9     9  10 1
            10    9  11 2
///
ENTRY       C07472            Obsolete  Compound
NAME        Transferred to D00524
///
ENTRY       C07473                      Compound
NAME        Muscarine
FORMULA     C9H20NO2
MASS        174.1494
COMMENT     Source: Amanita muscaria [TAX:41956]
PATHWAY     map07220  Cholinergic and anticholinergic drugs
DBLINKS     CAS: 300-54-9
            PubChem: 9676
            KNApSAcK: C00001422
            NIKKAJI: J13.471F
ATOM        12
            1   N1d N    27.4527  -16.3274 #+
            2   C1b C    26.2971  -15.8256
            3   C1a C    28.5963  -16.6191
            4   C1a C    26.9508  -17.9028
            5   C1a C    27.8903  -14.7518
            6   C1y C    24.9375  -16.2632
            7   C1x C    24.4997  -17.6228
            8   O2x O    23.7879  -15.4287
            9   C1y C    23.0701  -17.6228
            10  C1y C    22.6265  -16.2632
            11  O1a O    22.2298  -18.7726
            12  C1a C    21.2669  -15.8256
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1 #Up
            11   10  12 1 #Down
            12    9  10 1
///
ENTRY       C07474                      Compound
NAME        Pilocarpine
FORMULA     C11H16N2O2
MASS        208.1212
REMARK      Same as: D00525
COMMENT     Source: Pilocarpus [TAX:77016]
REACTION    R08413
PATHWAY     map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 92-13-7
            PubChem: 9677
            ChEBI: 8207
            KNApSAcK: C00002355
            3DMET: B02121
            NIKKAJI: J9.328I
ATOM        15
            1   C1y C    24.1199  -19.7000
            2   C1y C    22.7112  -19.7000
            3   C1b C    25.3415  -20.3431
            4   C1x C    24.5641  -18.3555
            5   C7x C    22.2729  -18.3555
            6   C1b C    21.8810  -20.8399
            7   C8y C    26.4112  -19.7058
            8   O7x O    23.4185  -17.5255
            9   O6a O    20.9284  -17.9171
            10  C1a C    20.4782  -20.8338
            11  N4y N    27.8257  -19.7058
            12  C8x C    25.9670  -18.3614
            13  C8x C    28.2584  -18.3614
            14  C1a C    28.6499  -20.8456
            15  N5x N    27.1186  -17.5313
BOND        16
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    7  12 2
            12   11  13 1
            13   11  14 1
            14   12  15 1
            15    5   8 1
            16   13  15 2
///
ENTRY       C07475                      Compound
NAME        Lobeline;
            (-)-Lobeline
FORMULA     C22H27NO2
MASS        337.2042
REMARK      Same as: D02364
COMMENT     Source: Lobelia inflata [TAX:308559]
REACTION    R08424
PATHWAY     ko00960  Tropane, piperidine and pyridine alkaloid biosynthesis
            map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 90-69-7
            PubChem: 9678
            ChEBI: 48723
            KNApSAcK: C00002053
            3DMET: B02122
            NIKKAJI: J9.320C
ATOM        25
            1   C8x C    40.0579  -17.5128
            2   C8x C    40.0579  -18.9156
            3   C8x C    41.2727  -19.6169
            4   C8x C    42.4875  -18.9156
            5   C8y C    42.4875  -17.5128
            6   C8x C    41.2727  -16.8115
            7   C5a C    43.7210  -16.8005
            8   C1b C    44.9286  -17.4975
            9   O5a O    43.7207  -15.4088
            10  C1y C    46.1132  -16.8134
            11  N1y N    47.3095  -17.5040
            12  C1y C    48.5243  -16.8027
            13  C1x C    48.5243  -15.3999
            14  C1x C    47.3281  -14.7093
            15  C1x C    46.1132  -15.4106
            16  C1b C    49.7580  -17.5150
            17  C1c C    50.9577  -16.8222
            18  C8y C    52.1463  -17.5085
            19  C8x C    52.1464  -18.9154
            20  C8x C    53.3613  -19.6166
            21  C8x C    54.5761  -18.9152
            22  C8x C    54.5760  -17.5083
            23  C8x C    53.3611  -16.8071
            24  O1a O    50.9578  -15.4090
            25  C1a C    47.3096  -19.1253
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 2
            10   10   8 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   17  24 1 #Down
            27   11  25 1
///
ENTRY       C07476            Obsolete  Compound
NAME        Transferred to D00526
///
ENTRY       C07477            Obsolete  Compound
NAME        Transferred to D00527
///
ENTRY       C07478                      Compound
NAME        2-Hydroxy-5-methyl-cis,cis-muconate
FORMULA     C7H8O5
MASS        172.0372
REACTION    R05353 R05389
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      1.2.1.32        5.3.2.-
DBLINKS     PubChem: 9681
            3DMET: B01089
            NIKKAJI: J2.765.057K
ATOM        12
            1   C2c C    -0.7241    0.8172
            2   C6a C    -1.4379    0.4000
            3   C2b C    -0.0034    0.4138
            4   C1a C    -0.7310    1.6448
            5   O6a O    -1.4310   -0.4241
            6   O6a O    -2.1586    0.8069
            7   C2b C     0.0069   -0.4138
            8   C2c C     0.7276   -0.8207
            9   C6a C     1.4379   -0.4000
            10  O1a O     0.7345   -1.6517
            11  O6a O     2.1586   -0.8069
            12  O6a O     1.4310    0.4276
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 2
            8     8   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
///
ENTRY       C07479                      Compound
NAME        2-Oxo-5-methyl-cis-muconate
FORMULA     C7H8O5
MASS        172.0372
REACTION    R05374 R05389
PATHWAY     ko00622  Toluene and xylene degradation
            ko01100  Metabolic pathways
ENZYME      4.1.1.77        5.3.2.-
DBLINKS     PubChem: 9682
            3DMET: B01090
            NIKKAJI: J2.765.058I
ATOM        12
            1   C1c C    -0.0655    0.4483
            2   C6a C    -0.0759    1.2724
            3   C2b C    -0.7759    0.0276
            4   C1a C    -0.7862    0.8655
            5   O6a O     0.6345    1.6965
            6   O6a O    -0.7966    1.6759
            7   C2b C    -0.7655   -0.8000
            8   C5a C    -0.0448   -1.2069
            9   C6a C     0.6655   -0.7862
            10  O5a O    -0.0379   -2.0379
            11  O6a O     1.3862   -1.1931
            12  O6a O     0.6586    0.0379
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 1
            11    9  12 2
///
ENTRY       C07480                      Compound
NAME        Theobromine;
            3,7-Dimethylxanthine
FORMULA     C7H8N4O2
MASS        180.0647
REMARK
COMMENT     Source: Theobroma cacao [TAX:3641]
            Xanthines
REACTION    R07919 R07920 R07955 R07956 R07961 R07962 R07963 R07964
            R07978
PATHWAY     ko00232  Caffeine metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.13.12.-       1.17.3.2        2.1.1.159       2.1.1.160
DBLINKS     CAS: 83-67-0
            PubChem: 9683
            ChEBI: 28946
            KNApSAcK: C00001509
            PDB-CCD: 37T
            3DMET: B02123
            NIKKAJI: J3.874A
ATOM        13
            1   C8y C    24.1844  -17.5301
            2   C8y C    24.1844  -16.1050
            3   N4y N    25.3875  -18.2135
            4   N5x N    22.8820  -17.9624
            5   C8y C    25.3875  -15.3984
            6   N4y N    22.8820  -15.6729
            7   C8y C    26.6082  -17.4776
            8   C1a C    25.3875  -19.6444
            9   C8x C    22.0642  -16.8293
            10  N4x N    26.6082  -16.1343
            11  O5x O    25.3875  -14.0200
            12  C1a C    22.4440  -14.3413
            13  O5x O    27.8580  -18.1785
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 2
            13    6   9 1
            14    7  10 1
///
ENTRY       C07481                      Compound
NAME        Caffeine;
            1,3,7-Trimethylxanthine
FORMULA     C8H10N4O2
MASS        194.0804
REMARK      Same as: D00528
COMMENT     Source: Coffea arabica [TAX:13443]
            Xanthines
REACTION    R07920 R07921 R07939 R07954 R07955 R07956 R07971 R07972
            R07980
PATHWAY     ko00232  Caffeine metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.13.12.-       1.14.14.1       1.17.5.-        2.1.1.160
DBLINKS     CAS: 58-08-2
            PubChem: 9684
            ChEBI: 27732
            KNApSAcK: C00001492
            PDB-CCD: CFF
            3DMET: B02124
            NIKKAJI: J2.330B
ATOM        14
            1   C8y C    26.6863  -18.2225
            2   C8y C    26.6863  -19.6480
            3   C8y C    27.8899  -17.5154
            4   N4y N    25.3833  -17.7901
            5   N4y N    27.8899  -20.3317
            6   N5x N    25.3833  -20.0805
            7   N4y N    29.1110  -18.2517
            8   O5x O    27.8899  -16.1365
            9   C8x C    24.5654  -18.9469
            10  C1a C    24.9509  -16.4637
            11  C8y C    29.1110  -19.5955
            12  C1a C    27.8899  -21.7632
            13  C1a C    30.3322  -17.5681
            14  O5x O    30.3613  -20.2967
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13   11  14 2
            14    6   9 2
            15    7  11 1
///
ENTRY       C07482                      Compound
NAME        Montelukast
FORMULA     C35H36ClNO3S
MASS        585.2104
REMARK      Same as: D08229
DBLINKS     CAS: 158966-92-8
            PubChem: 9685
            ChEBI: 50730
            NIKKAJI: J870.100H
ATOM        41
            1   C1z C    36.9070  -14.7414
            2   C1x C    36.1954  -13.5224
            3   C1x C    35.5014  -14.7530
            4   C1b C    36.9070  -16.1352
            5   C1b C    38.1143  -14.0415
            6   S2a S    35.6939  -16.8411
            7   C1c C    35.6997  -18.2409
            8   C8y C    34.4983  -18.9406
            9   C1b C    36.9127  -18.9348
            10  C8x C    33.2793  -18.2466
            11  C8x C    34.4983  -20.3463
            12  C1b C    38.1201  -18.2349
            13  C8y C    32.0720  -18.9523
            14  C8x C    33.2850  -21.0520
            15  C8y C    39.3333  -18.9232
            16  C2b C    30.8530  -18.2583
            17  C8x C    32.0660  -20.3463
            18  C8y C    39.3391  -20.3230
            19  C8x C    40.5406  -18.2292
            20  C2b C    29.6397  -18.9523
            21  C8x C    40.5464  -21.0169
            22  C1d C    38.1201  -21.0286
            23  C8x C    41.7537  -18.9174
            24  C8y C    28.4441  -18.2583
            25  C8x C    41.7537  -20.3113
            26  C1a C    36.9070  -21.7168
            27  N5x N    27.2253  -18.9523
            28  C8x C    28.4500  -16.8585
            29  C8y C    26.0120  -18.2466
            30  C8x C    27.2369  -16.1469
            31  C8y C    26.0180  -16.8468
            32  C8x C    24.8047  -18.9465
            33  C8x C    24.8047  -16.1412
            34  C8y C    23.5857  -18.2466
            35  C8x C    23.5857  -16.8468
            36  X   Cl   22.3727  -18.9465
            37  C6a C    39.3132  -14.7328
            38  O6a O    40.5597  -14.0127
            39  O6a O    39.3143  -16.0998
            40  C1a C    38.8112  -22.2340
            41  O1a O    37.4191  -19.8059
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     7   6 1 #Down
            7     7   8 1
            8     7   9 1
            9     8  10 2
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 2
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   20  24 1
            24   21  25 2
            25   22  26 1
            26   24  27 2
            27   24  28 1
            28   27  29 1
            29   28  30 2
            30   29  31 2
            31   29  32 1
            32   31  33 1
            33   32  34 2
            34   33  35 2
            35   34  36 1
            36    2   3 1
            37   14  17 1
            38   23  25 1
            39   30  31 1
            40   34  35 1
            41    5  37 1
            42   37  38 1
            43   37  39 2
            44   22  40 1
            45   22  41 1
///
ENTRY       C07483            Obsolete  Compound
NAME        Transferred to D00529
///
ENTRY       C07484                      Compound
NAME        Zaleplon
FORMULA     C17H15N5O
MASS        305.1277
REMARK      Same as: D00530
DBLINKS     CAS: 151319-34-5
            PubChem: 9687
            ChEBI: 10102
            NIKKAJI: J575.185C
ATOM        23
            1   N4y N    21.5593  -17.9656
            2   C8y C    20.3721  -17.2521
            3   C8y C    21.5593  -19.3283
            4   N5x N    22.8927  -17.5036
            5   C8y C    20.3721  -15.8719
            6   C8x C    19.1615  -17.9656
            7   C8y C    22.8927  -19.7726
            8   N5x N    20.3721  -20.0476
            9   C8x C    23.6998  -18.6499
            10  C8x C    21.5593  -15.1643
            11  C8x C    19.1615  -15.1643
            12  C8x C    19.1615  -19.3283
            13  C3b C    23.3721  -21.1002
            14  C8y C    21.5593  -13.7314
            15  C8x C    19.1322  -13.7899
            16  N1c N    22.7816  -13.0238
            17  C8x C    20.3721  -13.0764
            18  C5a C    22.7465  -11.6554
            19  C1b C    23.9863  -13.6905
            20  C1a C    23.9337  -10.9302
            21  O5a O    21.5183  -10.9829
            22  C1a C    25.1734  -12.9653
            23  N3a N    23.8700  -22.4000
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13   10  14 2
            14   11  15 1
            15   14  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22    7   9 1
            23    8  12 2
            24   15  17 2
            25   13  23 3
///
ENTRY       C07485                      Compound
NAME        Oxotremorine
FORMULA     C12H18N2O
MASS        206.1419
DBLINKS     CAS: 70-22-4
            PubChem: 9688
            NIKKAJI: J1.421D
ATOM        15
            1   N1y N    26.9988  -17.6278
            2   C5x C    27.1270  -16.2819
            3   C1x C    28.2514  -18.1694
            4   C1b C    25.8395  -18.3210
            5   C1x C    28.4553  -15.9790
            6   O5x O    26.1017  -15.3848
            7   C1x C    29.1485  -17.1500
            8   C3b C    24.6451  -17.6626
            9   C3b C    23.4566  -17.0044
            10  C1b C    22.2739  -16.3402
            11  N1y N    20.9632  -17.0860
            12  C1x C    20.5087  -18.4725
            13  C1x C    19.7863  -16.2236
            14  C1x C    19.0522  -18.4725
            15  C1x C    18.5979  -17.0860
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     8   9 3
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15    5   7 1
            16   14  15 1
///
ENTRY       C07486                      Compound
NAME        Nordazepam;
            Desmethyldiazepam;
            7-Chloro-1,3-dihydro-5-phenyl-(2H)-1,4-benzodiazepin-2-one
FORMULA     C15H11ClN2O
MASS        270.056
REMARK      Same as: D08283
DBLINKS     CAS: 1088-11-5
            PubChem: 9689
            NIKKAJI: J7.250H
ATOM        19
            1   C2y C    25.6900  -17.1500
            2   C8y C    24.8500  -16.0300
            3   C8y C    25.2000  -14.7000
            4   N1x N    26.4600  -14.1400
            5   N2x N    27.0900  -17.1500
            6   C5x C    27.7200  -14.7700
            7   C1x C    28.0000  -16.1000
            8   C8x C    24.2200  -13.7200
            9   C8x C    22.8200  -14.1400
            10  C8y C    22.5400  -15.4700
            11  C8x C    23.5200  -16.4500
            12  O5x O    28.7700  -13.7900
            13  X   Cl   21.1400  -15.8900
            14  C8y C    25.0600  -18.4100
            15  C8x C    23.6600  -18.4100
            16  C8x C    22.9600  -19.6700
            17  C8x C    23.6600  -20.8600
            18  C8x C    25.0600  -20.8600
            19  C8x C    25.7600  -19.6700
BOND        21
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
///
ENTRY       C07487                      Compound
NAME        Nitrazepam
FORMULA     C15H11N3O3
MASS        281.08
REMARK      Same as: D00531
DBLINKS     CAS: 146-22-5
            PubChem: 9690
            NIKKAJI: J2.956D
ATOM        21
            1   C2y C    33.3900  -17.0800
            2   C8y C    32.5500  -15.9600
            3   C8y C    32.9000  -14.5600
            4   N1x N    34.1600  -14.0000
            5   N2x N    34.8600  -17.0800
            6   C5x C    35.4200  -14.6300
            7   C1x C    35.7000  -15.9600
            8   C8x C    31.9200  -13.5800
            9   C8x C    30.5900  -14.0000
            10  C8y C    30.2400  -15.3300
            11  C8x C    31.2200  -16.3100
            12  O5x O    36.4700  -13.6500
            13  N2b N    28.8400  -15.7500 #+
            14  C8y C    32.7600  -18.2700
            15  C8x C    31.3600  -18.2700
            16  C8x C    30.6600  -19.5300
            17  C8x C    31.3600  -20.7200
            18  C8x C    32.7600  -20.7200
            19  C8x C    33.4600  -19.5300
            20  O3a O    28.8400  -17.1500
            21  O3a O    27.7200  -14.9100 #-
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    6  12 2
            14   10  13 1
            15    1  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   13  20 2
            23   13  21 1
///
ENTRY       C07488                      Compound
NAME        DMPP;
            Dimethylphenylpiperazinium iodide;
            1,1-Dimethyl-4-phenylpiperazinium Iodide
FORMULA     C12H19N2. I
MASS        318.0593
DBLINKS     CAS: 54-77-3
            PubChem: 9691
            ChEBI: 4290
            NIKKAJI: J237.293B
ATOM        15
            1   N1y N    -0.1621    0.0483
            2   C8y C    -0.1621   -0.7552
            3   C1x C     0.5310    0.4517
            4   C1x C    -0.8586    0.4552
            5   C8x C    -0.8621   -1.1552
            6   C8x C     0.5310   -1.1552
            7   C1x C     0.5345    1.2552
            8   C1x C    -0.8586    1.2586
            9   C8x C    -0.8621   -1.9586
            10  C8x C     0.5310   -1.9586
            11  N2y N    -0.1586    1.6621 #+
            12  C8x C    -0.1621   -2.3621
            13  C1a C    -0.9793    2.2621
            14  C1a C     0.5621    2.2586
            15  X   I     2.3759   -0.3103 #-
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1
            14    8  11 1
            15   10  12 2
///
ENTRY       C07489                      Compound
NAME        Glutethimide;
            2-Ethyl-2-phenylglutarimide
FORMULA     C13H15NO2
MASS        217.1103
REMARK      Same as: D00532
DBLINKS     CAS: 77-21-4
            PubChem: 9692
            NIKKAJI: J1.475C
ATOM        16
            1   C1z C    20.2059  -20.5512
            2   C8y C    21.4101  -19.8440
            3   C5x C    18.9667  -19.8672
            4   C1x C    20.2059  -21.9541
            5   C1b C    21.4042  -21.2467
            6   C8x C    22.6200  -20.5278
            7   C8x C    21.3925  -18.4411
            8   N1x N    17.7624  -20.5512
            9   O5x O    18.9667  -18.4528
            10  C1x C    18.9667  -22.6556
            11  C1a C    22.8071  -21.2467
            12  C8x C    23.8242  -19.8206
            13  C8x C    22.5968  -17.7337
            14  C5x C    17.7624  -21.9541
            15  C8x C    23.8125  -18.4234
            16  O5x O    16.5524  -22.6497
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14   12  15 2
            15   14  16 2
            16   10  14 1
            17   13  15 1
///
ENTRY       C07490                      Compound
NAME        Trichloroethanol;
            2,2,2-Trichloroethanol
FORMULA     C2H3Cl3O
MASS        147.9249
REACTION    R07105 R07106 R07107 R09148 R09149
PATHWAY     ko00980  Metabolism of xenobiotics by cytochrome P450
            map07032  Hypnotics
ENZYME      1.1.1.1         1.1.-.-         1.14.13.-       1.14.14.1
            2.4.1.17
DBLINKS     CAS: 115-20-8
            PubChem: 9693
            ChEBI: 28094
            NIKKAJI: J2.895I
ATOM        6
            1   C1d C    28.2277  -16.9168
            2   C1b C    29.4405  -17.6165
            3   X   Cl   27.0148  -17.6165
            4   X   Cl   28.2277  -15.5174
            5   X   Cl   28.2218  -18.3220
            6   O1a O    30.6474  -16.9168
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
///
ENTRY       C07491                      Compound
NAME        Carbaryl;
            Carbaril
FORMULA     C12H11NO2
MASS        201.079
REMARK      Same as: D07613
COMMENT     carbamate insecticide
            cholinesterase inhibitor
DBLINKS     CAS: 63-25-2
            PubChem: 9694
            ChEBI: 3390
            NIKKAJI: J2.354J
ATOM        15
            1   C8y C    30.6487  -16.6073
            2   C8y C    29.4407  -17.3134
            3   C8y C    31.8568  -17.3076
            4   C8x C    30.6547  -15.2124
            5   O7a O    28.2326  -16.6131
            6   C8x C    29.5049  -18.7083
            7   C8x C    31.8627  -18.7083
            8   C8x C    33.1408  -16.6190
            9   C8x C    31.8685  -14.5123
            10  C7a C    27.0129  -17.3134
            11  C8x C    30.6487  -19.4143
            12  C8x C    33.0765  -15.2241
            13  N1b N    25.7991  -16.6131
            14  O6a O    27.0129  -18.7140
            15  C1a C    24.5794  -17.3134
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    8  12 2
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15    7  11 2
            16    9  12 1
///
ENTRY       C07492                      Compound
NAME        Oxcarbazepine
FORMULA     C15H12N2O2
MASS        252.0899
REMARK      Same as: D00533
REACTION    R08321
PATHWAY     ko00982  Drug metabolism - cytochrome P450
DBLINKS     CAS: 28721-07-5
            PubChem: 9695
            NIKKAJI: J21.258J
ATOM        19
            1   C5x C    31.3600  -19.1800
            2   C8y C    30.4500  -18.0600
            3   C8y C    30.8000  -16.6600
            4   N1y N    32.0600  -16.1000
            5   C1x C    32.7600  -19.1800
            6   C8y C    33.3200  -16.7300
            7   C8y C    33.6000  -18.0600
            8   C8x C    29.8200  -15.6800
            9   C8x C    28.4900  -16.1000
            10  C8x C    28.1400  -17.4300
            11  C8x C    29.1200  -18.4100
            12  C8x C    34.9300  -18.5500
            13  C8x C    35.9800  -17.5700
            14  C8x C    35.7000  -16.2400
            15  C8x C    34.3700  -15.8200
            16  C5a C    32.0600  -14.7000
            17  N1a N    33.2500  -14.0700
            18  O5x O    30.5900  -20.3700
            19  O5a O    30.8000  -14.0000
BOND        21
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20    1  18 2
            21   16  19 2
///
ENTRY       C07493                      Compound
NAME        10-Hydroxycarbazepine;
            10-Hydroxycarbamazepine;
            GP 47779
FORMULA     C15H14N2O2
MASS        254.1055
REACTION    R08321 R08322
PATHWAY     ko00982  Drug metabolism - cytochrome P450
            map07033  Anticonvulsants
DBLINKS     CAS: 29331-92-8
            PubChem: 9696
            NIKKAJI: J394.865J
ATOM        19
            1   C8y C    19.7085  -15.9529
            2   N1y N    20.9585  -15.3314
            3   C8y C    22.2315  -15.9151
            4   C8y C    22.5647  -17.2648
            5   C8y C    19.4207  -17.3322
            6   C1y C    21.7176  -18.3827
            7   C1x C    20.3164  -18.4087
            8   C8x C    23.9096  -17.6538
            9   C8x C    24.9189  -16.6836
            10  C8x C    24.5856  -15.3338
            11  C8x C    23.2408  -14.9449
            12  C8x C    18.6646  -15.0201
            13  C8x C    17.3347  -15.4577
            14  C8x C    17.0469  -16.8370
            15  C8x C    18.0909  -17.7699
            16  O1a O    22.3597  -19.6448
            17  C5a C    20.9364  -13.9300
            18  N1a N    19.7082  -13.2464
            19  O5a O    22.1330  -13.2138
BOND        21
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     4   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    3  11 2
            13    1  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18    6  16 1
            19    2  17 1
            20   17  18 1
            21   17  19 2
///
ENTRY       C07494                      Compound
NAME        Soman
FORMULA     C7H16FO2P
MASS        182.0872
COMMENT     irreversible cholinesterase inhibitor
DBLINKS     CAS: 96-64-0
            PubChem: 9697
            NIKKAJI: J4.722H
ATOM        11
            1   C1d C    25.8138  -17.4536
            2   C1c C    24.6581  -16.7941
            3   C1a C    26.8005  -18.2185
            4   C1a C    26.5902  -16.4555
            5   C1a C    24.9790  -18.5395
            6   O2b O    23.4263  -17.5354
            7   C1a C    24.6581  -15.4514
            8   P1a P    22.0719  -16.6598
            9   C1a C    20.9160  -15.9943
            10  O3b O    22.8833  -15.3055
            11  X   F    21.3246  -17.9383
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 2
            10    8  11 1
///
ENTRY       C07495                      Compound
NAME        Dihydroxycarbazepine;
            10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamide;
            10,11-Dihydroxycarbamazepine
FORMULA     C15H14N2O3
MASS        270.1004
REACTION    R08314 R08322
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      3.3.2.-
DBLINKS     CAS: 35079-97-1
            PubChem: 9698
            NIKKAJI: J372.992C
ATOM        20
            1   C8y C    19.9731  -15.8379
            2   N1y N    21.2131  -15.1967
            3   C8y C    22.4951  -15.7602
            4   C8y C    22.8497  -17.1045
            5   C8y C    19.7071  -17.2216
            6   C1y C    22.0203  -18.2356
            7   C1y C    20.6198  -18.2837
            8   C8x C    24.2006  -17.4721
            9   C8x C    25.1944  -16.4860
            10  C8x C    24.8398  -15.1418
            11  C8x C    23.4890  -14.7741
            12  C8x C    18.9145  -14.9217
            13  C8x C    17.5918  -15.3803
            14  C8x C    17.3258  -16.7639
            15  C8x C    18.3844  -17.6802
            16  O1a O    20.0678  -19.5432
            17  O1a O    22.6949  -19.5126
            18  C5a C    21.2131  -13.7967
            19  O5a O    22.4261  -13.0964
            20  N1a N    19.9954  -13.0937
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     4   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    3  11 2
            13    1  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18    7  16 1
            19    6  17 1
            20    2  18 1
            21   18  19 2
            22   18  20 1
///
ENTRY       C07496                      Compound
NAME        Carbamazepine-10,11-epoxide;
            Carbamazepine epoxide
FORMULA     C15H12N2O2
MASS        252.0899
REACTION    R08312 R08314
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.14.14.1       3.3.2.-
DBLINKS     CAS: 36507-30-9
            PubChem: 9699
            NIKKAJI: J9.164B
ATOM        19
            1   C8y C    24.2756  -14.8454
            2   N1y N    25.5332  -14.2175
            3   C8y C    26.8009  -14.8159
            4   C8y C    27.1197  -16.1901
            5   C8y C    23.9726  -16.2477
            6   C1y C    26.2597  -17.3944
            7   C1y C    24.8572  -17.3460
            8   C8x C    28.4590  -16.5980
            9   C8x C    29.4818  -15.6421
            10  C8x C    29.1630  -14.2679
            11  C8x C    27.8238  -13.8600
            12  C8x C    23.2384  -13.9051
            13  C8x C    21.9054  -14.3333
            14  C8x C    21.6024  -15.7356
            15  C8x C    22.6397  -16.6758
            16  O2x O    25.5572  -18.5584
            17  C5a C    25.5332  -12.8175
            18  O5a O    26.7615  -12.1083
            19  N1a N    24.3302  -12.1228
BOND        22
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     4   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    3  11 2
            13    1  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    5  15 2
            18    7  16 1
            19    6  16 1
            20    2  17 1
            21   17  18 2
            22   17  19 1
///
ENTRY       C07497                      Compound
NAME        Malathion
FORMULA     C10H19O6PS2
MASS        330.0361
REMARK      Same as: D00534
COMMENT     irreversible cholinesterase inhibitor
DBLINKS     CAS: 121-75-5
            PubChem: 9700
            ChEBI: 6651
            NIKKAJI: J381F
ATOM        19
            1   C1c C    26.3079  -17.5308
            2   S2a S    26.3079  -18.8700
            3   C1b C    25.1492  -16.8612
            4   C7a C    27.4666  -16.8612
            5   P1a P    26.3489  -20.3081
            6   C7a C    23.9905  -17.5308
            7   O7a O    28.6255  -17.5308
            8   O6a O    27.4666  -15.5161
            9   O2b O    27.6997  -20.3081
            10  O2b O    26.3489  -21.8628
            11  S0  S    24.6545  -20.3081
            12  O7a O    22.8318  -16.8612
            13  O6a O    23.9905  -18.8700
            14  C1b C    29.7899  -16.8612
            15  C1a C    28.7129  -19.1553
            16  C1a C    27.6940  -22.6315
            17  C1b C    21.6673  -17.5308
            18  C1a C    30.9486  -17.5308
            19  C1a C    20.5086  -16.8612
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   14  18 1
            18   17  19 1
///
ENTRY       C07498                      Compound
NAME        Malaoxon
FORMULA     C10H19O7PS
MASS        314.0589
DBLINKS     CAS: 1634-78-2
            PubChem: 9701
            NIKKAJI: J7.538H
ATOM        19
            1   C1c C     0.1241    0.5655
            2   S2a S     0.1241   -0.2310
            3   C1b C    -0.5655    0.9655
            4   C7a C     0.8138    0.9655
            5   P1b P     0.1034   -1.2517
            6   C7a C    -1.2552    0.5655
            7   O7a O     1.5035    0.5655
            8   O6a O     0.8138    1.7586
            9   O2b O     0.8759   -1.2517
            10  O2b O     0.1034   -2.0966
            11  O3b O    -0.8172   -1.2517
            12  O7a O    -1.9448    0.9655
            13  O6a O    -1.2552   -0.2310
            14  C1b C     2.1966    0.9655
            15  C1a C     1.3966   -0.5621
            16  C1a C     0.8345   -2.5172
            17  C1b C    -2.6345    0.5655
            18  C1a C     2.9103    0.5517
            19  C1a C    -3.3276    0.9655
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   14  18 1
            18   17  19 1
///
ENTRY       C07499                      Compound
NAME        Phenylethylmalonamide;
            2-Phenyl-2-ethylmalondiamide;
            PEMA
FORMULA     C11H14N2O2
MASS        206.1055
COMMENT     Antiepileptic
PATHWAY     map07033  Anticonvulsants
DBLINKS     CAS: 7206-76-0
            PubChem: 9702
            NIKKAJI: J125.795A
ATOM        15
            1   C1d C    24.1444  -17.0624
            2   C8y C    25.3516  -16.3625
            3   C5a C    23.4446  -15.8494
            4   C5a C    23.4505  -18.2755
            5   C1b C    25.2057  -17.9081
            6   C8x C    26.5645  -17.0449
            7   C8x C    25.3340  -14.9512
            8   N1a N    24.1386  -14.6363
            9   O5a O    22.0449  -15.7852
            10  N1a N    24.1501  -19.4884
            11  O5a O    22.0509  -18.2755
            12  C1a C    26.7512  -17.9081
            13  C8x C    27.7717  -16.3392
            14  C8x C    26.5412  -14.2397
            15  C8x C    27.7600  -14.9338
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14   13  15 2
            15   14  15 1
///
ENTRY       C07500                      Compound
NAME        Vigabatrin
FORMULA     C6H11NO2
MASS        129.079
REMARK      Same as: D00535
DBLINKS     CAS: 60643-86-9
            PubChem: 9703
            NIKKAJI: J82.341D
ATOM        9
            1   C1c C    23.6410  -19.0753
            2   C1b C    24.8557  -18.3746
            3   C2b C    22.4264  -18.3805
            4   N1a N    23.6469  -20.4768
            5   C1b C    26.0703  -19.0636
            6   C2a C    21.2119  -19.0812
            7   C6a C    27.2850  -18.3688
            8   O6a O    28.4938  -19.0579
            9   O6a O    27.2791  -16.9614
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C07501                      Compound
NAME        Felbamate
FORMULA     C11H14N2O4
MASS        238.0954
REMARK      Same as: D00536
REACTION    R08303 R08304 R08305
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.14.14.1
DBLINKS     CAS: 25451-15-4
            PubChem: 9704
            NIKKAJI: J50.906J
ATOM        17
            1   C1c C    22.8142  -18.8475
            2   C8y C    22.8258  -17.4532
            3   C1b C    21.6008  -19.5416
            4   C1b C    24.0275  -19.5476
            5   C8x C    21.6125  -16.7475
            6   C8x C    24.0392  -16.7532
            7   O7a O    20.3933  -18.8416
            8   O7a O    25.2408  -18.8533
            9   C8x C    21.6125  -15.3417
            10  C8x C    24.0450  -15.3474
            11  C7a C    19.1800  -19.5300
            12  C7a C    26.4543  -19.5533
            13  C8x C    22.8317  -14.6474
            14  N1a N    17.9724  -18.8359
            15  O6a O    19.1741  -20.9359
            16  N1a N    27.6618  -18.8592
            17  O6a O    26.4543  -20.9593
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 2
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   12  17 2
            17   10  13 1
///
ENTRY       C07502                      Compound
NAME        Topiramate
FORMULA     C12H21NO8S
MASS        339.0988
REMARK      Same as: D00537
DBLINKS     CAS: 97240-79-4
            PubChem: 9705
            PDB-CCD: TOR
            NIKKAJI: J345.989F
ATOM        22
            1   C1z C    25.3309  -17.5267
            2   C1y C    24.1301  -18.2229
            3   O2x O    26.3691  -18.4490
            4   O2x O    25.3309  -16.1287
            5   C1y C    22.9236  -17.5267
            6   O2x O    24.4261  -19.5802
            7   C1z C    25.9517  -19.7949
            8   C1x C    24.1242  -15.4269
            9   C1y C    22.9178  -16.1287
            10  O2x O    21.5952  -17.9559
            11  O2x O    21.5894  -15.6996
            12  C1z C    20.7716  -16.8307
            13  C1a C    19.7739  -15.8271
            14  C1a C    19.7739  -17.8108
            15  C1b C    26.7114  -17.5267
            16  O2a O    27.4075  -16.3202
            17  S4a S    28.7937  -16.3202
            18  O3c O    28.7881  -17.7123
            19  C1a C    25.5910  -21.1411
            20  C1a C    27.3454  -19.7949
            21  O3c O    30.1874  -16.3202
            22  N1a N    28.7937  -14.9265
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    9  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14    6   7 1
            15    8   9 1
            16   11  12 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20    1  15 1 #Down
            21    7  19 1
            22    7  20 1
            23   17  21 2
            24   17  22 1
///
ENTRY       C07503                      Compound
NAME        Tiagabine
FORMULA     C20H25NO2S2
MASS        375.1327
REMARK      Same as: D08588
DBLINKS     CAS: 115103-54-3
            PubChem: 9706
            NIKKAJI: J390.632I
ATOM        25
            1   C2c C    22.4077  -18.5378
            2   C8y C    21.1955  -19.2372
            3   C8y C    22.4077  -17.1332
            4   C2b C    23.6201  -19.2372
            5   C8y C    21.0555  -20.6244
            6   S2x S    19.9190  -18.6718
            7   C8y C    23.5442  -16.3171
            8   S2x S    21.2771  -16.3171
            9   C1b C    24.8266  -18.5378
            10  C8x C    19.6859  -20.9215
            11  C1a C    22.0989  -21.5628
            12  C8x C    18.9865  -19.7093
            13  C8x C    23.1131  -14.9825
            14  C1a C    24.8733  -16.7485
            15  C8x C    21.7083  -14.9825
            16  C1b C    26.0389  -19.2372
            17  N1y N    27.2513  -18.5378
            18  C1x C    27.2513  -17.1332
            19  C1x C    28.4693  -19.2372
            20  C1y C    28.4693  -16.4395
            21  C1x C    29.6700  -18.5378
            22  C1x C    29.6700  -17.1332
            23  C6a C    29.6700  -15.7227
            24  O6a O    30.8882  -16.4221
            25  O6a O    29.6584  -14.3238
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   23  24 1
            24   23  25 2
            25   10  12 2
            26   13  15 2
            27   21  22 1
///
ENTRY       C07504                      Compound
NAME        Zonisamide
FORMULA     C8H8N2O3S
MASS        212.0256
REMARK      Same as: D00538
DBLINKS     CAS: 68291-97-4
            PubChem: 9707
            ChEBI: 10127
            NIKKAJI: J20.559A
ATOM        14
            1   C8y C    23.5634  -18.1733
            2   C8y C    24.8901  -17.7427
            3   C8y C    23.5634  -19.5753
            4   C8x C    22.3533  -17.4751
            5   N5x N    25.7161  -18.8772
            6   O2x O    24.8958  -20.0117
            7   C8x C    22.3533  -20.2736
            8   C8x C    21.1373  -18.1733
            9   C8x C    21.1373  -19.5753
            10  C1b C    24.8901  -16.3434
            11  S4a S    26.1027  -15.6432
            12  O3c O    27.3145  -14.9436
            13  N1a N    25.4142  -14.4514
            14  O3c O    26.8139  -16.8745
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     5   6 1
            10    8   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 2
            14   11  13 1
            15   11  14 2
///
ENTRY       C07505                      Compound
NAME        Ethosuximide
FORMULA     C7H11NO2
MASS        141.079
REMARK      Same as: D00539
DBLINKS     CAS: 77-67-8
            PubChem: 9708
            NIKKAJI: J1.477J
ATOM        10
            1   C1z C    30.2572  -15.7833
            2   C5x C    31.0718  -14.6371
            3   C1x C    28.9189  -15.3703
            4   C1b C    31.5607  -16.2779
            5   C1a C    29.4311  -16.9121
            6   N1x N    30.2341  -13.5199
            7   O5x O    32.4683  -14.6255
            8   C5x C    28.9016  -13.9681
            9   C1a C    31.5774  -17.6569
            10  O5x O    27.7611  -13.1534
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     8  10 2
            10    6   8 1
///
ENTRY       C07506                      Compound
NAME        Propantheline
FORMULA     C23H30NO3
MASS        368.2226
REMARK
COMMENT     muscarinic antagonist
DBLINKS     CAS: 298-50-0
            PubChem: 9709
            NIKKAJI: J5.464J
ATOM        27
            1   C1y C    24.7933  -20.8572
            2   C8y C    23.5879  -21.5560
            3   C8y C    26.0744  -21.5443
            4   C7a C    24.7933  -19.4596
            5   C8y C    23.5936  -22.9595
            6   C8x C    22.3765  -20.8631
            7   C8y C    26.0104  -22.9478
            8   C8x C    27.2099  -20.8398
            9   O7a O    25.9928  -18.7491
            10  O6a O    23.5762  -18.7550
            11  O2x O    24.8049  -23.6581
            12  C8x C    22.3824  -23.6640
            13  C8x C    21.1654  -21.5619
            14  C8x C    27.2332  -23.6465
            15  C8x C    28.4386  -21.5210
            16  C1b C    25.9928  -17.3574
            17  C8x C    21.1595  -22.9652
            18  C8x C    28.4502  -22.9362
            19  C1b C    27.2041  -16.6586
            20  N1d N    27.2041  -15.2669 #+
            21  C1c C    28.4210  -14.5681
            22  C1c C    25.9928  -14.5681
            23  C1a C    28.4210  -15.9657
            24  C1a C    28.4210  -13.1763
            25  C1a C    29.6324  -15.2669
            26  C1a C    25.9870  -13.1706
            27  C1a C    24.7874  -15.2727
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   12  17 2
            17   14  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 1
            27    7  11 1
            28   13  17 1
            29   15  18 1
///
ENTRY       C07507            Obsolete  Compound
NAME        Transferred to D00540
///
ENTRY       C07508                      Compound
NAME        Pirenzepine
FORMULA     C19H21N5O2
MASS        351.1695
REMARK      Same as: D08389
DBLINKS     CAS: 28797-61-7
            PubChem: 9711
            ChEBI: 8247
            NIKKAJI: J20.030A
ATOM        26
            1   C5x C    16.7934  -13.6594
            2   C8y C    15.9513  -12.5498
            3   C8y C    16.2865  -11.1930
            4   N1y N    17.5475  -10.6149
            5   N1x N    18.1992  -13.6846
            6   C8y C    18.8011  -11.2372
            7   C8y C    19.0876  -12.6059
            8   C8x C    15.2794  -10.2246
            9   C8x C    13.9374  -10.6127
            10  C8x C    13.6022  -11.9695
            11  C8x C    14.6093  -12.9376
            12  C8x C    20.4188  -13.0430
            13  C8x C    21.4630  -12.1086
            14  C8x C    21.1766  -10.7399
            15  N5x N    19.8452  -10.3028
            16  O5x O    16.1589  -14.9091
            17  C5a C    17.5692   -9.2400
            18  C1b C    18.7932   -8.5589
            19  O5a O    16.3686   -8.5213
            20  N1y N    18.7932   -7.1589
            21  C1x C    19.9884   -6.4683
            22  C1x C    19.9879   -5.0683
            23  N1y N    18.7752   -4.3687
            24  C1x C    17.5800   -5.0593
            25  C1x C    17.5805   -6.4593
            26  C1a C    18.7751   -2.9401
BOND        29
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    1  16 2
            19    4  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29   23  26 1
///
ENTRY       C07509                      Compound
NAME        Diacetylmonoxime;
            2,3-Butanedione monoxime
FORMULA     C4H7NO2
MASS        101.0477
DBLINKS     CAS: 57-71-6
            PubChem: 9712
            NIKKAJI: J1.383H
ATOM        7
            1   C2c C     0.1034    0.1759
            2   C5a C    -0.6138   -0.2345
            3   N2b N     0.8172   -0.2345
            4   C1a C     0.1034    1.0035
            5   C1a C    -1.3276    0.1759
            6   O5a O    -0.6138   -1.0621
            7   O1b O     1.5310    0.1759
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C07510                      Compound
NAME        Hexamethonium
FORMULA     C12H30N2
MASS        202.2409
DBLINKS     CAS: 60-26-4
            PubChem: 9713
            NIKKAJI: J11.056F
ATOM        14
            1   C1a C    18.1490  -15.7317
            2   N1d N    19.3597  -16.4327 #+
            3   C1b C    20.5705  -15.7317
            4   C1b C    21.7813  -16.4327
            5   C1b C    22.9921  -15.7317
            6   C1b C    24.2029  -16.4327
            7   C1b C    25.4137  -15.7317
            8   C1b C    26.6245  -16.4327
            9   N1d N    27.8353  -15.7317 #+
            10  C1a C    29.2561  -16.4327
            11  C1a C    18.1420  -17.1265
            12  C1a C    20.5705  -17.1337
            13  C1a C    29.2561  -14.8836
            14  C1a C    26.6175  -15.0307
BOND        13
            1     2   3 1
            2     7   8 1
            3     8   9 1
            4     3   4 1
            5     9  10 1
            6     2  11 1
            7     4   5 1
            8     2  12 1
            9     1   2 1
            10    9  13 1
            11    5   6 1
            12    9  14 1
            13    6   7 1
///
ENTRY       C07511                      Compound
NAME        Mecamylamine;
            Versamine
FORMULA     C11H21N
MASS        167.1674
REMARK
DBLINKS     CAS: 60-40-2
            PubChem: 9714
            NIKKAJI: J4.802J
ATOM        12
            1   C1z C    26.2846  -19.0463
            2   C1y C    25.0608  -18.3412
            3   C1z C    26.2846  -20.4565
            4   C1x C    24.6064  -19.6930
            5   C1x C    23.8315  -19.0463
            6   C1y C    25.0493  -21.0625
            7   C1x C    23.8315  -20.4565
            8   C1a C    27.4732  -18.3589
            9   C1a C    27.4403  -21.1770
            10  C1a C    26.2846  -21.8565
            11  N1b N    26.2846  -17.6463
            12  C1a C    27.4735  -16.9594
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     4   6 1
            8     6   7 1
            9     1   8 1
            10    3   9 1
            11    3  10 1
            12    1  11 1
            13   11  12 1
///
ENTRY       C07512                      Compound
NAME        Tetraethylammonium
FORMULA     C8H20N
MASS        130.1596
DBLINKS     CAS: 66-40-0
            PubChem: 9715
            ChEBI: 44296
            PDB-CCD: NET
            NIKKAJI: J91.253K
ATOM        9
            1   N1d N    28.8400  -16.9458 #+
            2   C1b C    27.6233  -16.2380
            3   C1b C    28.8400  -18.3498
            4   C1b C    28.8283  -15.5945
            5   C1b C    30.0861  -17.6011
            6   C1a C    26.4006  -16.9458
            7   C1a C    27.6233  -19.0518
            8   C1a C    30.0450  -14.8867
            9   C1a C    31.2737  -16.8523
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
///
ENTRY       C07513                      Compound
NAME        Methoxamine
FORMULA     C11H17NO3
MASS        211.1208
REMARK      Same as: D08201
DBLINKS     CAS: 390-28-3
            PubChem: 9716
            NIKKAJI: J5.717G
ATOM        15
            1   C8x C    29.3300  -18.2000
            2   C8y C    29.3300  -19.6000
            3   C8x C    30.5200  -20.3000
            4   C8x C    31.7100  -19.6000
            5   C8y C    31.7100  -18.2000
            6   C8y C    30.5200  -17.5000
            7   O2a O    28.0700  -20.3000
            8   C1a C    26.8800  -19.6700
            9   O2a O    32.9700  -17.5000
            10  C1a C    34.1600  -18.2000
            11  C1c C    30.5200  -16.1000
            12  O1a O    29.2600  -15.4000
            13  C1c C    31.7100  -15.4000
            14  C1a C    32.9000  -16.1000
            15  N1a N    31.7100  -14.0000
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11    6  11 1
            12   11  12 1
            13   11  13 1
            14   13  14 1
            15   13  15 1
///
ENTRY       C07514                      Compound
NAME        Amphetamine
FORMULA     C9H13N
MASS        135.1048
REMARK      Same as: D07445
DBLINKS     CAS: 300-62-9
            PubChem: 9717
            ChEBI: 2679
            NIKKAJI: J231.296D
ATOM        10
            1   C8y C    27.5800  -14.2800
            2   C8x C    26.3900  -13.5800
            3   C8x C    27.5800  -15.6800
            4   C1b C    28.8400  -13.5800
            5   C8x C    25.2000  -14.2800
            6   C8x C    26.3900  -16.3800
            7   C1c C    30.0300  -14.2800
            8   C8x C    25.2000  -15.6800
            9   C1a C    31.2200  -13.5800
            10  N1a N    30.0300  -15.6800
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 1
            10    6   8 1
///
ENTRY       C07515                      Compound
NAME        Halothane
FORMULA     C2HBrClF3
MASS        195.8902
REMARK      Same as: D00542
DBLINKS     CAS: 151-67-7
            PubChem: 9718
            ChEBI: 5615
            NIKKAJI: J2.555K
ATOM        7
            1   C1d C    23.0008  -15.7383
            2   C1c C    24.2141  -16.4383
            3   X   F    21.7934  -16.4383
            4   X   F    23.0008  -14.3384
            5   X   F    22.9951  -17.1442
            6   X   Cl   24.2083  -17.8382
            7   X   Br   25.4275  -15.7442
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
///
ENTRY       C07516                      Compound
NAME        Enflurane
FORMULA     C3H2ClF5O
MASS        183.9714
REMARK      Same as: D00543
DBLINKS     CAS: 13838-16-9
            PubChem: 9719
            ChEBI: 4792
            NIKKAJI: J3.127E
ATOM        10
            1   C1d C    21.2160  -16.6601
            2   C1c C    20.0090  -17.3599
            3   O2a O    22.4231  -17.3599
            4   X   F    21.2160  -15.2606
            5   X   F    21.2101  -18.0654
            6   X   F    18.7903  -16.6601
            7   X   Cl   20.0090  -18.7594
            8   C1c C    23.6359  -16.6601
            9   X   F    24.8489  -17.3599
            10  X   F    23.6359  -15.2606
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     8   9 1
            9     8  10 1
///
ENTRY       C07517                      Compound
NAME        Methoxyflurane
FORMULA     C3H4Cl2F2O
MASS        163.9607
REMARK      Same as: D00544
DBLINKS     CAS: 76-38-0
            PubChem: 9720
            NIKKAJI: J2.405H
ATOM        8
            1   C1d C    25.7016  -18.6729
            2   C1c C    24.4893  -19.3723
            3   O2a O    26.9138  -19.3723
            4   X   F    25.7016  -17.2742
            5   X   F    25.6957  -20.0774
            6   X   Cl   23.2771  -18.6729
            7   X   Cl   24.4952  -20.7711
            8   C1a C    28.1259  -18.6729
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
///
ENTRY       C07518                      Compound
NAME        Isoflurane
FORMULA     C3H2ClF5O
MASS        183.9714
REMARK      Same as: D00545
DBLINKS     CAS: 26675-46-7
            PubChem: 9721
            ChEBI: 6015
            NIKKAJI: J2.770G
ATOM        10
            1   C1d C    21.3153  -17.0799
            2   C1c C    22.5284  -16.3800
            3   X   F    20.1020  -16.3859
            4   X   F    21.3210  -18.4797
            5   X   F    21.3794  -15.6743
            6   O2a O    23.7357  -17.0799
            7   X   Cl   22.5284  -14.9802
            8   C1c C    24.9488  -16.3800
            9   X   F    26.1620  -17.0799
            10  X   F    24.9430  -14.9802
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 1
///
ENTRY       C07519                      Compound
NAME        Desflurane
FORMULA     C3H2F6O
MASS        168.001
REMARK      Same as: D00546
DBLINKS     CAS: 57041-67-5
            PubChem: 9722
            ChEBI: 4445
            NIKKAJI: J444.212A
ATOM        10
            1   C1d C    26.4254  -15.3300
            2   C1c C    27.6385  -14.6300
            3   X   F    25.2121  -14.6359
            4   X   F    26.4311  -16.7298
            5   X   F    26.4895  -13.9243
            6   O2a O    28.8458  -15.3300
            7   X   F    27.6385  -13.2302
            8   C1c C    30.0589  -14.6300
            9   X   F    31.2721  -15.3300
            10  X   F    30.0531  -13.2302
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     6   8 1
            8     8   9 1
            9     8  10 1
///
ENTRY       C07520                      Compound
NAME        Sevoflurane
FORMULA     C4H3F7O
MASS        200.0072
REMARK      Same as: D00547
DBLINKS     CAS: 28523-86-6
            PubChem: 9723
            ChEBI: 9130
            NIKKAJI: J20.100F
ATOM        12
            1   C1c C    23.0068  -17.6046
            2   C1d C    23.0068  -15.9970
            3   C1d C    21.7955  -18.3094
            4   O2a O    24.2123  -18.3094
            5   X   F    22.9951  -14.5993
            6   X   F    24.3988  -15.9970
            7   X   F    21.5973  -16.0611
            8   X   F    20.5723  -18.9908
            9   X   F    21.0790  -17.0865
            10  X   F    22.4768  -19.5150
            11  C1b C    25.4238  -17.6046
            12  X   F    26.6351  -18.3094
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11   11  12 1
///
ENTRY       C07521                      Compound
NAME        Thiopental
FORMULA     C11H18N2O2S
MASS        242.1089
REMARK
COMMENT     Barbiturates
DBLINKS     CAS: 76-75-5
            PubChem: 9724
            ChEBI: 102166
            NIKKAJI: J10.978I
ATOM        16
            1   C1z C    31.3541  -17.6167
            2   C5x C    31.3541  -19.0172
            3   C5x C    30.1404  -16.9165
            4   C1c C    32.7428  -17.6167
            5   C1b C    31.3483  -16.2220
            6   N1x N    30.1404  -19.7231
            7   O5x O    32.5679  -19.7231
            8   N1x N    28.9209  -17.6167
            9   O5x O    30.1404  -15.5160
            10  C1b C    33.4314  -16.4088
            11  C1a C    33.4431  -18.8303
            12  C1a C    32.5620  -15.5220
            13  C2y C    28.9209  -19.0172
            14  C1b C    34.8318  -16.4088
            15  S0  S    27.7071  -19.7231
            16  C1a C    35.5261  -15.2009
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   13  15 2
            15   14  16 1
            16    8  13 1
///
ENTRY       C07522                      Compound
NAME        Etomidate;
            1-(1-Phenylethyl)-imidazole-5-carboxylic acid, ethyl ester
FORMULA     C14H16N2O2
MASS        244.1212
REMARK      Same as: D00548
DBLINKS     CAS: 33125-97-2
            PubChem: 9725
            NIKKAJI: J17.549H
ATOM        18
            1   N4y N    31.2994  -15.8221
            2   C8y C    32.6415  -15.4161
            3   C1c C    30.0683  -15.1128
            4   C8x C    31.2771  -17.2326
            5   C8x C    33.4329  -16.5655
            6   C8y C    28.8547  -15.8221
            7   C1a C    30.0683  -13.7114
            8   N5x N    32.6034  -17.6859
            9   C8x C    27.6411  -15.1128
            10  C8x C    28.8547  -17.2175
            11  C8x C    26.4216  -15.8221
            12  C8x C    27.6411  -17.9209
            13  C8x C    26.3575  -17.2292
            14  C7a C    32.6415  -14.0132
            15  O7a O    33.8320  -13.3260
            16  O6a O    31.4183  -13.3067
            17  C1b C    35.0337  -14.0200
            18  C1a C    36.2218  -13.3341
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     6  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 2
            13    5   8 1
            14   12  13 1
            15    2  14 1
            16   14  15 1
            17   14  16 2
            18   15  17 1
            19   17  18 1
///
ENTRY       C07523                      Compound
NAME        Propofol;
            2,6-Diisopropylphenol
FORMULA     C12H18O
MASS        178.1358
REMARK      Same as: D00549
COMMENT     Isopropylphenol derivatives
DBLINKS     CAS: 2078-54-8
            PubChem: 9726
            ChEBI: 44915
            PDB-CCD: PFL
            NIKKAJI: J102.606B
ATOM        13
            1   C8y C    24.1226  -18.3979
            2   C8y C    25.3400  -17.6989
            3   C1c C    22.9112  -17.6989
            4   C8x C    24.1226  -19.7958
            5   C8y C    26.5514  -18.3979
            6   O1a O    25.3457  -16.3010
            7   C1a C    22.9112  -16.3010
            8   C1a C    21.6996  -18.3979
            9   C8x C    25.3400  -20.5005
            10  C1c C    27.7688  -17.6989
            11  C8x C    26.5514  -19.7958
            12  C1a C    28.9804  -18.3979
            13  C1a C    27.7688  -16.3010
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11   10  12 1
            12   10  13 1
            13    9  11 2
///
ENTRY       C07524                      Compound
NAME        Midazolam
FORMULA     C18H13ClFN3
MASS        325.0782
REMARK      Same as: D00550
DBLINKS     CAS: 59467-70-8
            PubChem: 9727
            NIKKAJI: J31.859K
ATOM        23
            1   C2y C    32.8359  -18.0122
            2   C8y C    31.9932  -16.9018
            3   C8y C    32.3286  -15.5440
            4   N4y N    33.5906  -14.9654
            5   N2x N    34.2428  -17.9675
            6   C8y C    34.8451  -15.5882
            7   C1x C    35.1318  -16.9579
            8   C8x C    31.3208  -14.5749
            9   C8x C    29.9778  -14.9632
            10  C8y C    29.6423  -16.3211
            11  C8x C    30.6502  -17.2899
            12  X   Cl   28.2765  -16.7158
            13  C8y C    32.2009  -19.2629
            14  C8x C    30.7983  -19.2629
            15  C8x C    30.0977  -20.4763
            16  C8x C    30.7983  -21.6896
            17  C8x C    32.2009  -21.6896
            18  C8y C    32.9015  -20.4763
            19  X   F    34.3134  -20.4764
            20  C8x C    35.8252  -14.5876
            21  N5x N    35.1763  -13.3463
            22  C8y C    33.7952  -13.5799
            23  C1a C    32.8136  -12.6182
BOND        26
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   13  18 2
            21   18  19 1
            22    6  20 2
            23   20  21 1
            24   21  22 2
            25    4  22 1
            26   22  23 1
///
ENTRY       C07525                      Compound
NAME        Ketamine
FORMULA     C13H16ClNO
MASS        237.092
REMARK      Same as: D08098
DBLINKS     CAS: 6740-88-1
            PubChem: 9728
            NIKKAJI: J244.885H
ATOM        16
            1   C1z C    26.8789  -17.0046
            2   C8y C    25.6677  -17.7093
            3   C5x C    28.2766  -16.9929
            4   C1x C    26.1627  -15.7991
            5   N1b N    27.5720  -18.2160
            6   C8y C    24.4506  -17.0105
            7   C8x C    25.6677  -19.1070
            8   C1x C    28.9638  -15.7758
            9   O5x O    28.9871  -18.2043
            10  C1x C    26.8556  -14.5820
            11  C1a C    26.8789  -19.4272
            12  C8x C    23.2392  -17.7093
            13  X   Cl   24.4622  -15.6128
            14  C8x C    24.4563  -19.8116
            15  C1x C    28.2533  -14.5646
            16  C8x C    23.2392  -19.1070
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   12  16 2
            16   10  15 1
            17   14  16 1
///
ENTRY       C07526                      Compound
NAME        Tetracaine;
            Amethocaine
FORMULA     C15H24N2O2
MASS        264.1838
REMARK      Same as: D00551
DBLINKS     CAS: 94-24-6
            PubChem: 9729
            ChEBI: 9468
            NIKKAJI: J3.945D
ATOM        19
            1   C8y C    25.5212  -17.9670
            2   C7a C    26.7355  -18.6618
            3   C8x C    25.5212  -16.5600
            4   C8x C    24.3067  -18.6677
            5   O7a O    27.9499  -17.9670
            6   O6a O    26.7355  -20.0689
            7   C8x C    24.3067  -15.8535
            8   C8x C    23.0981  -17.9728
            9   C1b C    29.1642  -18.6560
            10  C8y C    23.0923  -16.5600
            11  C1b C    30.3785  -17.9611
            12  N1b N    21.8721  -15.8594
            13  N1c N    31.5930  -18.6501
            14  C1b C    20.6695  -16.5600
            15  C1a C    32.7956  -17.9494
            16  C1a C    31.5930  -20.0513
            17  C1b C    19.4610  -15.8594
            18  C1b C    18.2524  -16.5600
            19  C1a C    17.0497  -15.8594
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19    8  10 2
///
ENTRY       C07527                      Compound
NAME        Benzocaine;
            Ethyl aminobenzoate
FORMULA     C9H11NO2
MASS        165.079
REMARK      Same as: D00552
DBLINKS     CAS: 94-09-7
            PubChem: 9730
            ChEBI: 116735
            NIKKAJI: J4.690F
ATOM        12
            1   C8y C    20.6329  -17.3424
            2   C7a C    21.8450  -18.0357
            3   C8x C    20.6329  -15.9380
            4   C8x C    19.4209  -18.0416
            5   O7a O    23.0569  -17.3424
            6   O6a O    21.8450  -19.4401
            7   C8x C    19.4209  -15.2330
            8   C8x C    18.2148  -17.3481
            9   C1b C    24.2688  -18.0299
            10  C8y C    18.2089  -15.9380
            11  C1a C    25.4808  -17.3365
            12  N1a N    16.9911  -15.2388
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12    8  10 2
///
ENTRY       C07528                      Compound
NAME        Mepivacaine
FORMULA     C15H22N2O
MASS        246.1732
REMARK      Same as: D08181
DBLINKS     CAS: 96-88-8
            PubChem: 9731
            ChEBI: 6759
            NIKKAJI: J4.726K
ATOM        18
            1   C8y C    23.8447  -18.7305
            2   N1b N    25.0770  -19.4430
            3   C8y C    22.6183  -19.4487
            4   C8y C    23.8447  -17.3112
            5   C5a C    26.3033  -18.7245
            6   C8x C    21.3918  -18.7305
            7   C1a C    22.6241  -20.8620
            8   C8x C    22.6183  -16.6046
            9   C1a C    25.0653  -16.6046
            10  C1y C    27.5298  -19.4430
            11  O5a O    26.2916  -17.6499
            12  C8x C    21.3918  -17.3112
            13  N1y N    27.5182  -20.8678
            14  C1x C    28.7621  -18.7421
            15  C1x C    28.7445  -21.5862
            16  C1a C    26.2976  -21.5512
            17  C1x C    29.9885  -19.4604
            18  C1x C    29.9768  -20.8795
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18    8  12 1
            19   17  18 1
///
ENTRY       C07529                      Compound
NAME        Bupivacaine;
            Marcaine
FORMULA     C18H28N2O
MASS        288.2202
REMARK      Same as: D07552
DBLINKS     CAS: 2180-92-9 38396-39-3
            PubChem: 9732
            ChEBI: 3215
            NIKKAJI: J299.255H J7.351B
ATOM        21
            1   C1y C    27.5705  -18.7193
            2   N1y N    27.5588  -20.1460
            3   C5a C    26.3417  -17.9972
            4   C1x C    28.8050  -18.0088
            5   C1x C    28.7876  -20.8622
            6   C1b C    26.3360  -20.8215
            7   N1b N    25.1188  -18.7193
            8   O5a O    26.3301  -16.9197
            9   C1x C    30.0338  -18.7367
            10  C1x C    30.0280  -20.1577
            11  C1b C    25.1362  -20.1168
            12  C8y C    23.8843  -18.0029
            13  C1b C    23.9191  -20.8040
            14  C8y C    22.6556  -18.7250
            15  C8y C    23.8843  -16.5819
            16  C1a C    23.9075  -22.2016
            17  C8x C    21.4209  -18.0029
            18  C1a C    22.7136  -20.0937
            19  C8x C    22.6556  -15.8774
            20  C1a C    25.1072  -15.8774
            21  C8x C    21.4209  -16.5819
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   11  13 1
            13   12  14 2
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   17  21 2
            21    9  10 1
            22   19  21 1
///
ENTRY       C07530                      Compound
NAME        Etidocaine
FORMULA     C17H28N2O
MASS        276.2202
REMARK      Same as: D04095
DBLINKS     CAS: 36637-18-0
            PubChem: 9733
            ChEBI: 4904
            NIKKAJI: J369.232I
ATOM        20
            1   C8y C    18.6827  -16.7185
            2   N1b N    19.9172  -17.4323
            3   C8y C    17.4542  -17.4381
            4   C8y C    18.6827  -15.2969
            5   C5a C    21.1458  -16.7126
            6   C8x C    16.2255  -16.7185
            7   C1a C    17.4600  -18.8539
            8   C8x C    17.4542  -14.5889
            9   C1a C    19.9055  -14.5889
            10  C1c C    22.3745  -17.4323
            11  O5a O    21.1342  -15.6362
            12  C8x C    16.2255  -15.2969
            13  N1c N    23.6090  -16.7126
            14  C1b C    22.3685  -18.8248
            15  C1b C    24.8435  -17.4323
            16  C1b C    23.6090  -15.2969
            17  C1a C    23.5739  -19.5209
            18  C1b C    26.0603  -16.7126
            19  C1a C    24.8435  -14.5831
            20  C1a C    27.2771  -17.3972
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20    8  12 1
///
ENTRY       C07531                      Compound
NAME        Prilocaine
FORMULA     C13H20N2O
MASS        220.1576
REMARK      Same as: D00553
DBLINKS     CAS: 721-50-6
            PubChem: 9734
            ChEBI: 8404
            NIKKAJI: J6.949C
ATOM        16
            1   C8y C    19.9828  -18.3051
            2   N1b N    21.2173  -19.0214
            3   C8y C    18.7484  -19.0272
            4   C8x C    19.9828  -16.8786
            5   C5a C    22.4459  -18.2935
            6   C8x C    17.5198  -18.3051
            7   C1a C    18.7601  -20.4420
            8   C8x C    18.7484  -16.1683
            9   C1c C    23.6686  -19.0214
            10  O5a O    22.5042  -17.2164
            11  C8x C    17.5198  -16.8786
            12  N1b N    24.9029  -18.2935
            13  C1a C    23.6628  -20.4130
            14  C1b C    26.1432  -19.0214
            15  C1b C    27.3601  -18.2935
            16  C1a C    28.5770  -18.9806
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    9  12 1
            12    9  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16    8  11 1
///
ENTRY       C07532                      Compound
NAME        Ropivacaine
FORMULA     C17H26N2O
MASS        274.2045
REMARK      Same as: D08490
DBLINKS     CAS: 84057-95-4
            PubChem: 9735
            NIKKAJI: J33.095G
ATOM        20
            1   C1y C    27.6033  -19.4555
            2   N1y N    27.5683  -20.8366
            3   C5a C    26.3734  -18.7385
            4   C1x C    28.8386  -18.7560
            5   C1x C    28.8213  -21.6060
            6   C1b C    26.3675  -21.5651
            7   N1b N    25.1496  -19.4555
            8   O5a O    26.3618  -17.6603
            9   C1x C    30.0684  -19.4729
            10  C1x C    30.1327  -20.8950
            11  C8y C    23.9140  -18.6044
            12  C8y C    22.6843  -19.3212
            13  C8y C    23.9140  -17.1824
            14  C8x C    21.4488  -18.6044
            15  C1a C    22.6958  -20.6443
            16  C8x C    22.6843  -16.4713
            17  C1a C    25.1380  -16.4713
            18  C8x C    21.4488  -17.1824
            19  C1b C    26.3735  -22.9599
            20  C1a C    25.1764  -23.6580
BOND        21
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 2
            16   13  17 1
            17   14  18 2
            18    9  10 1
            19   16  18 1
            20    6  19 1
            21   19  20 1
///
ENTRY       C07533                      Compound
NAME        Prenalterol
FORMULA     C12H19NO3
MASS        225.1365
REMARK
DBLINKS     CAS: 57526-81-5
            PubChem: 9736
            NIKKAJI: J11.867B
ATOM        16
            1   C8y C    20.6350  -18.3110
            2   C8x C    20.6407  -19.7211
            3   C8x C    19.4172  -17.6118
            4   O2a O    21.8411  -17.6061
            5   C8x C    19.4230  -20.4203
            6   C8x C    18.2168  -18.3168
            7   C1b C    23.0530  -18.3053
            8   C8y C    18.2111  -19.7211
            9   C1c C    24.2591  -17.6002
            10  O1a O    16.9933  -20.4144
            11  C1b C    25.4769  -18.2936
            12  O1a O    24.2591  -16.2018
            13  N1b N    26.6887  -17.5885
            14  C1c C    27.8948  -18.2877
            15  C1a C    29.1010  -17.5828
            16  C1a C    27.8948  -19.6861
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1 #Up
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16    6   8 2
///
ENTRY       C07534                      Compound
NAME        Ethynyl estradiol;
            17alpha-Ethinyl estradiol;
            Ethinyl estradiol;
            Ethinylestradiol
FORMULA     C20H24O2
MASS        296.1776
REMARK      Same as: D00554
DBLINKS     CAS: 57-63-6
            PubChem: 9737
            ChEBI: 4903
            LIPIDMAPS: LMST02010036
            3DMET: B02125
            NIKKAJI: J2.803G
ATOM        22
            1   C1y C    23.6148  -17.2960
            2   C1z C    23.6031  -15.9647
            3   C1y C    22.4587  -17.9909
            4   C1x C    25.9328  -17.2726
            5   C1z C    24.7534  -15.2815
            6   C1x C    22.4295  -15.3048
            7   C1a C    23.5565  -14.6158
            8   C1y C    21.2967  -17.3310
            9   C1x C    22.4878  -19.3338
            10  C1x C    25.9153  -15.9356
            11  C3b C    25.8044  -14.6158
            12  C1x C    21.2791  -15.9938
            13  C8y C    20.1405  -18.0258
            14  C1x C    21.3318  -20.0345
            15  C3a C    26.8612  -13.9444
            16  C8y C    20.1582  -19.3687
            17  C8x C    18.9495  -17.3718
            18  C8x C    19.0079  -20.0811
            19  C8x C    17.7876  -18.0725
            20  C8y C    17.8167  -19.4331
            21  O1a O    16.6607  -20.1337
            22  O1a O    24.7534  -13.6015
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 3
            15   13  16 2
            16   13  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    5  10 1
            22    8  12 1
            23   14  16 1
            24   19  20 1
            25    5  22 1 #Up
///
ENTRY       C07535                      Compound
NAME        Benzo[a]pyrene;
            Benzpyrene
FORMULA     C20H12
MASS        252.0939
REACTION    R07079 R07080 R07081 R09159 R09160
PATHWAY     ko00980  Metabolism of xenobiotics by cytochrome P450
ENZYME      1.14.12.12      1.14.12.-       1.14.14.1
DBLINKS     CAS: 50-32-8
            PubChem: 9738
            ChEBI: 29865
            NIKKAJI: J2.297G
ATOM        20
            1   C8y C    24.0100  -18.1300
            2   C8y C    25.2000  -17.4300
            3   C8y C    22.8200  -17.4300
            4   C8y C    24.0100  -19.5300
            5   C8y C    25.2000  -16.0300
            6   C8y C    26.4600  -18.1300
            7   C8y C    21.6300  -18.1300
            8   C8x C    22.8200  -16.0300
            9   C8x C    22.8200  -20.2300
            10  C8x C    25.2000  -20.2300
            11  C8x C    24.0100  -15.3300
            12  C8x C    26.4600  -15.3300
            13  C8x C    26.4600  -19.5300
            14  C8x C    27.6500  -17.4300
            15  C8y C    21.6300  -19.5300
            16  C8x C    20.3700  -17.4300
            17  C8x C    27.6500  -16.0300
            18  C8x C    20.4400  -20.2300
            19  C8x C    19.1800  -18.1300
            20  C8x C    19.1800  -19.5300
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   12  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20    8  11 2
            21    9  15 2
            22   10  13 1
            23   14  17 2
            24   19  20 1
///
ENTRY       C07536                      Compound
NAME        Amobarbital
FORMULA     C11H18N2O3
MASS        226.1317
REMARK      Same as: D00555
DBLINKS     CAS: 57-43-2
            PubChem: 9739
            ChEBI: 2673
            NIKKAJI: J1.381A
ATOM        16
            1   C1z C    20.9187  -17.4474
            2   C5x C    20.9187  -18.8579
            3   C5x C    19.7006  -16.7423
            4   C1b C    22.4050  -17.4533
            5   C1b C    20.9071  -16.0952
            6   N1x N    19.7006  -19.5633
            7   O5x O    22.1311  -19.5633
            8   N2x N    18.4767  -17.4474
            9   O5x O    19.7006  -15.3377
            10  C1b C    23.1103  -16.4509
            11  C1a C    22.1195  -15.3841
            12  C2y C    18.4767  -18.8579
            13  C1c C    24.5440  -16.4566
            14  O1a O    17.2525  -19.5633
            15  C1a C    25.2493  -17.6748
            16  C1a C    25.2493  -15.2385
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16    8  12 2
///
ENTRY       C07537                      Compound
NAME        Ethylmorphine
FORMULA     C19H23NO3
MASS        313.1678
REMARK      Same as: D07929
DBLINKS     CAS: 76-58-4
            PubChem: 9740
            NIKKAJI: J4.179C
ATOM        23
            1   C1z C    28.5970  -16.3075
            2   C8y C    28.5970  -14.9828
            3   C1y C    29.7821  -17.0045
            4   C1y C    27.4815  -16.9349
            5   C1x C    29.7821  -15.6801
            6   C8y C    27.4815  -14.3554
            7   C8y C    29.7821  -14.3554
            8   C1y C    30.8976  -16.3075
            9   C2x C    29.7821  -18.2594
            10  O2x O    26.1570  -15.6102
            11  C1y C    27.4815  -18.2594
            12  C1x C    32.0129  -15.6801
            13  C8y C    27.4815  -13.0309
            14  C1x C    30.8976  -15.0525
            15  C8x C    29.7821  -13.0309
            16  N1y N    32.0129  -17.0045
            17  C2x C    28.5970  -18.9565
            18  O1a O    26.3662  -18.9565
            19  C8x C    28.6667  -12.4035
            20  O2a O    26.3662  -12.4035
            21  C1b C    25.1810  -13.0309
            22  C1a C    33.4125  -17.0045
            23  C1a C    24.0106  -12.2963
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20   20  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1
            26   16  22 1
            27   21  23 1
///
ENTRY       C07538                      Compound
NAME        Benzphetamine;
            Benzfetamine
FORMULA     C17H21N
MASS        239.1674
REMARK      Same as: D07514
DBLINKS     CAS: 156-08-1
            PubChem: 9741
            ChEBI: 3044
            NIKKAJI: J215.740C
ATOM        18
            1   C8y C    22.5953  -16.1761
            2   C1b C    23.8098  -15.4696
            3   C8x C    22.5953  -17.5776
            4   C8x C    21.3806  -15.4696
            5   C1c C    25.0185  -16.1704
            6   C8x C    21.3806  -18.2783
            7   C8x C    20.1604  -16.1761
            8   N1c N    26.2332  -15.4696
            9   C1a C    25.0244  -17.5659
            10  C8x C    20.1604  -17.5776
            11  C1b C    27.4419  -16.1644
            12  C1a C    26.2272  -14.0682
            13  C8y C    28.6507  -15.4639
            14  C8x C    29.8594  -16.1644
            15  C8x C    28.6447  -14.0682
            16  C8x C    31.0680  -15.4639
            17  C8x C    29.8535  -13.3675
            18  C8x C    31.0622  -14.0682
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7  10 2
            19   17  18 1
///
ENTRY       C07539                      Compound
NAME        Aminopyrine;
            4-Dimethylaminoantipyrine
FORMULA     C13H17N3O
MASS        231.1372
REMARK      Same as: D00556
DBLINKS     CAS: 58-15-1
            PubChem: 9742
            ChEBI: 160246
            NIKKAJI: J2.331K
ATOM        17
            1   C8x C    25.0622  -25.6957
            2   C8x C    25.0622  -27.0961
            3   C8x C    26.2749  -27.7963
            4   C8x C    27.4878  -27.0961
            5   C8y C    27.4878  -25.6957
            6   C8x C    26.2749  -24.9955
            7   N4y N    28.7192  -24.9845
            8   N4y N    28.7192  -23.5841
            9   C8y C    30.0511  -25.4172
            10  C8y C    30.8743  -24.2843
            11  C8y C    30.0511  -23.1513
            12  C1a C    27.5812  -22.7571
            13  C1a C    30.4750  -21.8460
            14  O5x O    30.4816  -26.7424
            15  N1c N    32.2743  -24.2843
            16  C1a C    32.9697  -23.0797
            17  C1a C    32.9792  -25.5053
BOND        18
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 2
            12    8  11 1
            13    8  12 1
            14   11  13 1
            15    9  14 2
            16   10  15 1
            17   15  16 1
            18   15  17 1
///
ENTRY       C07540                      Compound
NAME        6-Methylergoline
FORMULA     C15H18N2
MASS        226.147
DBLINKS     CAS: 109922-46-5
            PubChem: 9743
            ChEBI: 2215
            NIKKAJI: J2.765.061I
ATOM        17
            1   C8y C    -0.5241   -0.5828
            2   C8y C    -0.5241    0.2138
            3   C8y C     0.1621   -0.9793
            4   C8y C    -1.2138   -0.9793
            5   C1y C     0.1655    0.6034
            6   C8x C    -1.2103    0.6069
            7   C1x C     0.8448   -0.5897
            8   C8x C     0.1621   -1.7759
            9   N4x N    -1.2138   -1.7759
            10  C8x C    -1.9035   -0.5828
            11  C1y C     0.8517    0.2103
            12  C1x C     0.1655    1.4000
            13  C8x C    -1.9035    0.2138
            14  N1y N     1.5345    0.6034
            15  C1x C     0.8517    1.7931
            16  C1x C     1.5345    1.4000
            17  C1a C     2.2276    0.2103
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17    7  11 1
            18    8   9 1
            19   10  13 2
            20   15  16 1
///
ENTRY       C07541                      Compound
NAME        Lysergic acid
FORMULA     C16H16N2O2
MASS        268.1212
REMARK
COMMENT     Source: Claviceps purpurea [TAX:5111]
            elgot alkaloids
DBLINKS     CAS: 82-58-6
            PubChem: 9744
            ChEBI: 6604
            KNApSAcK: C00011201
            NIKKAJI: J4.614K
ATOM        20
            1   C8y C    23.7335  -18.7986
            2   C8y C    23.7335  -17.4424
            3   C8y C    24.9026  -19.4767
            4   C8y C    22.5586  -19.4767
            5   C2y C    24.9085  -16.7818
            6   C8x C    22.5643  -16.7760
            7   C1x C    26.1418  -18.8103
            8   C8x C    24.9026  -20.8329
            9   N4x N    22.5586  -20.8329
            10  C8x C    21.3894  -18.7986
            11  C1y C    26.0834  -17.4482
            12  C2x C    24.9085  -15.4256
            13  C8x C    21.3894  -17.4424
            14  N1y N    27.2467  -16.7818
            15  C1y C    26.0834  -14.7535
            16  C1x C    27.2467  -15.4256
            17  C1a C    28.4217  -17.4482
            18  C6a C    26.0892  -13.3973
            19  O6a O    27.2584  -12.7250
            20  O6a O    24.9202  -12.7192
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   18  19 1
            19   18  20 2
            20    7  11 1
            21    8   9 1
            22   10  13 2
            23   15  16 1
///
ENTRY       C07542                      Compound
NAME        Lysergic acid diethylamide;
            LSD;
            Lysergide
FORMULA     C20H25N3O
MASS        323.1998
REMARK
COMMENT     5-HT receptor agonist
            Lysergic acid derivative
DBLINKS     CAS: 50-37-3
            PubChem: 9745
            ChEBI: 6605
            NIKKAJI: J9.239H
ATOM        24
            1   C8y C    23.9020  -22.1070
            2   C8y C    23.9020  -20.7396
            3   C8y C    25.0765  -22.7789
            4   C8y C    22.7158  -22.7789
            5   C2y C    25.0825  -20.0675
            6   C8x C    22.7217  -20.0618
            7   C1x C    26.2511  -22.1187
            8   C8x C    25.0765  -24.1462
            9   N4x N    22.7158  -24.1462
            10  C8x C    21.5413  -22.1070
            11  C1y C    26.2628  -20.7454
            12  C2x C    25.0825  -18.7061
            13  C8x C    21.5413  -20.7396
            14  N1y N    27.4315  -20.0675
            15  C1y C    26.2628  -18.0283
            16  C1x C    27.4315  -18.7061
            17  C1a C    28.6177  -20.7454
            18  C5a C    26.2687  -16.6726
            19  N1c N    27.4490  -15.9948
            20  O5a O    25.0882  -15.9888
            21  C1b C    27.4432  -14.6391
            22  C1b C    28.6118  -16.6609
            23  C1a C    28.6060  -13.9729
            24  C1a C    29.7863  -15.9888
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1 #Up
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   19  22 1
            22   21  23 1
            23   22  24 1
            24    7  11 1
            25    8   9 1
            26   10  13 2
            27   15  16 1
///
ENTRY       C07543                      Compound
NAME        Ergonovine;
            Ergometrine
FORMULA     C19H23N3O2
MASS        325.179
REMARK      Same as: D07905
COMMENT     Source: Claviceps purpurea [TAX:5111]
DBLINKS     CAS: 60-79-7
            PubChem: 9746
            ChEBI: 4822
            KNApSAcK: C00001722
            3DMET: B02126
            NIKKAJI: J4.806B
ATOM        24
            1   C8x C     5.4305  -10.1233
            2   C8x C     5.4305  -11.4895
            3   C8x C     6.6165   -9.4403
            4   C8y C     7.7956  -10.1233
            5   C1x C    10.1559  -11.4996
            6   C2y C     8.9817   -9.4453
            7   C1y C    10.1561  -10.1362
            8   N1y N    11.3416   -9.4645
            9   C1y C    10.1785   -7.4112
            10  C2x C     8.9928   -8.0826
            11  C8y C     7.7898  -11.4895
            12  C8y C     6.6132  -12.1667
            13  N4x N     6.6116  -13.5243
            14  C8x C     8.9630  -13.5272
            15  C8y C     8.9646  -12.1697
            16  C5a C    10.1896   -6.0450
            17  N1b N    11.3783   -5.3717
            18  O5a O     9.0122   -5.3522
            19  C1c C    12.5557   -6.0644
            20  C1b C    13.7445   -5.3911
            21  C1a C    12.5191  -10.1574
            22  C1a C    12.5446   -7.4306
            23  C1x C    11.3559   -8.1039
            24  O1a O    14.9323   -6.0902
BOND        27
            1    16  17 1
            2     4   3 2
            3    16  18 2
            4     3   1 1
            5    17  19 1
            6    19  20 1
            7     6   7 1
            8     8  21 1
            9     7   8 1
            10   19  22 1 #Down
            11    8  23 1
            12   23   9 1
            13    9  10 1
            14   10   6 2
            15    4  11 1
            16   15   5 1
            17    5   7 1
            18    6   4 1
            19   11  12 2
            20   12  13 1
            21   14  15 2
            22   15  11 1
            23   13  14 1
            24    1   2 2
            25    9  16 1 #Up
            26    2  12 1
            27   20  24 1
///
ENTRY       C07544                      Compound
NAME        Ergotamine
FORMULA     C33H35N5O5
MASS        581.2638
REMARK      Same as: D07906
COMMENT     Source: Claviceps purpurea [TAX:5111]
            Ergot alkaloids
PATHWAY     map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 113-15-5
            PubChem: 9747
            ChEBI: 4562
            KNApSAcK: C00001724
            3DMET: B05247
            NIKKAJI: J2.889D
ATOM        43
            1   C8y C    25.0835  -16.7656
            2   C8y C    25.0835  -18.0923
            3   C8y C    26.2324  -18.7556
            4   C1x C    27.3814  -18.0923
            5   C1y C    27.3814  -16.7656
            6   C2y C    26.2324  -16.1022
            7   C8x C    23.9345  -16.1022
            8   C8x C    22.7855  -16.7656
            9   C8x C    22.7855  -18.0923
            10  C8y C    23.9345  -18.7556
            11  N4x N    23.9345  -20.0821
            12  C8x C    26.2324  -20.0821
            13  N1y N    28.5303  -16.1022
            14  C1x C    28.5303  -14.7755
            15  C1y C    27.3813  -14.1122
            16  C2x C    26.2324  -14.7755
            17  C1a C    29.6813  -16.7666
            18  C5a C    27.3813  -12.7856
            19  O5a O    26.2503  -12.1325
            20  N1b N    29.0125  -12.1119
            21  C1z C    30.6188  -12.7711
            22  O2x O    31.7394  -12.1239
            23  C1z C    32.8708  -12.7771
            24  N1y N    32.8708  -14.1038
            25  C5x C    30.6188  -14.0978
            26  C1y C    34.0197  -14.7672
            27  C5x C    35.1686  -14.1038
            28  N1y N    35.1686  -12.7771
            29  C1y C    34.0197  -12.1138
            30  O5x O    36.3195  -14.7683
            31  C1x C    36.3123  -12.1169
            32  C1x C    36.3123  -10.7902
            33  C1x C    34.0198  -10.7955
            34  O5x O    29.6576  -15.0567
            35  C1a C    30.6188  -11.4443
            36  C1b C    34.0196  -16.1021
            37  C8y C    35.1828  -16.7739
            38  C8x C    35.1825  -18.0922
            39  C8x C    36.3314  -18.7558
            40  C8x C    37.4805  -18.0927
            41  C8x C    37.4808  -16.7744
            42  C8x C    36.3319  -16.1108
            43  O1a O    32.8708  -11.4504
BOND        50
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    2  10 2
            12   10  11 1
            13    3  12 2
            14   11  12 1
            15    5  13 1
            16   13  14 1
            17   14  15 1
            18   15  16 1
            19    6  16 2
            20   13  17 1
            21   18  19 2
            22   18  20 1
            23   21  20 1 #Down
            24   15  18 1 #Up
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   21  25 1
            29   25  24 1
            30   24  26 1
            31   26  27 1
            32   27  28 1
            33   28  29 1
            34   23  29 1
            35   27  30 2
            36   28  31 1
            37   31  32 1
            38   29  33 1
            39   33  32 1
            40   25  34 2
            41   21  35 1 #Up
            42   36  37 1
            43   37  38 2
            44   38  39 1
            45   39  40 2
            46   40  41 1
            47   41  42 2
            48   37  42 1
            49   26  36 1 #Down
            50   23  43 1 #Down
///
ENTRY       C07545                      Compound
NAME        alpha-Ergocryptine
FORMULA     C32H41N5O5
MASS        575.3108
REMARK
DBLINKS     CAS: 511-09-1
            PubChem: 9748
            ChEBI: 10276
            KNApSAcK: C00001721
            3DMET: B05248
            NIKKAJI: J14.251D
ATOM        42
            1   C1z C     1.8310    1.1862
            2   N1y N     1.8276    0.4138
            3   C1y C     2.5035    1.5724
            4   O2x O     1.1586    1.5724
            5   O1a O     1.8276    1.9621
            6   C1y C     2.4966    0.0241
            7   C5x C     0.4862    0.4103
            8   N1y N     3.1793    1.1828
            9   C1x C     2.5035    2.3483
            10  C1z C     0.4862    1.1862
            11  C5x C     3.1759    0.4069
            12  C1b C     2.4931   -0.7517
            13  O5x O    -0.0690   -0.1414
            14  C1x C     3.8483    1.5655
            15  C1x C     3.8517    2.3448
            16  N1b N    -0.5000    1.6172
            17  C1c C     0.4828    2.0172
            18  O5x O     3.8483    0.0172
            19  C1c C     1.8172   -1.1379
            20  C5a C    -1.3862    1.1966
            21  C1a C     1.1966    2.4345
            22  C1a C    -0.2414    2.4276
            23  C1a C     1.8138   -1.9138
            24  C1a C     1.1517   -0.7448
            25  C1y C    -1.3862    0.4172
            26  O5a O    -2.0552    1.5828
            27  C2x C    -2.0586    0.0345
            28  C1x C    -0.7138    0.0345
            29  C2y C    -2.0586   -0.7448
            30  N1y N    -0.7138   -0.7448
            31  C8y C    -2.7345   -1.1310
            32  C1y C    -1.3862   -1.1345
            33  C1a C    -0.0379   -1.1345
            34  C8y C    -2.7345   -1.9138
            35  C8x C    -3.4069   -0.7414
            36  C1x C    -1.3931   -1.9207
            37  C8y C    -2.0621   -2.3000
            38  C8y C    -3.4103   -2.3000
            39  C8x C    -4.0828   -1.1310
            40  C8x C    -2.0621   -3.0793
            41  N4x N    -3.4103   -3.0793
            42  C8x C    -4.0828   -1.9138
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   16  20 1
            20   17  21 1
            21   17  22 1
            22   19  23 1
            23   19  24 1
            24   25  20 1 #Up
            25   20  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 2
            29   28  30 1
            30   29  31 1
            31   29  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 2
            35   32  36 1
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   37  40 2
            40   38  41 1
            41   38  42 1
            42    7  10 1
            43    8  11 1
            44   14  15 1
            45   30  32 1
            46   36  37 1
            47   39  42 2
            48   40  41 1
///
ENTRY       C07546                      Compound
NAME        Succinylcholine;
            Suxamethonium
FORMULA     C14H30N2O4
MASS        290.2206
REMARK
DBLINKS     CAS: 306-40-1
            PubChem: 9749
            ChEBI: 45652
            PDB-CCD: SCK
            NIKKAJI: J11.690D
ATOM        20
            1   N1d N    32.7756  -17.0682 #+
            2   C1b C    31.5918  -16.3801
            3   C1b C    30.4079  -17.0682
            4   O7a O    29.2241  -16.3801
            5   C7a C    28.0403  -17.0682
            6   C1b C    26.8565  -16.3801
            7   O6a O    28.0403  -18.4329
            8   C1b C    25.6435  -17.0799
            9   C7a C    24.4597  -16.3918
            10  O7a O    23.2759  -17.0799
            11  O6a O    24.4597  -15.0271
            12  C1b C    22.0921  -16.3918
            13  C1b C    20.9082  -17.0799
            14  N1d N    19.7244  -16.3918 #+
            15  C1a C    18.5120  -15.6918
            16  C1a C    33.9880  -17.7682
            17  C1a C    20.4351  -15.1648
            18  C1a C    19.0317  -17.5876
            19  C1a C    32.0649  -18.2952
            20  C1a C    33.4683  -15.8724
BOND        19
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    1  16 1
            16   14  17 1
            17   14  18 1
            18    1  19 1
            19    1  20 1
///
ENTRY       C07547                      Compound
NAME        Tubocurarine
FORMULA     C37H41N2O6
MASS        609.2965
REMARK
COMMENT     Source: Chondrodendron tomentosum [TAX:461568]
            nicotinic receptor antagonist
REACTION    R08458
PATHWAY     map01063  Biosynthesis of alkaloids derived from shikimate pathway
DBLINKS     CAS: 57-95-4
            PubChem: 9750
            ChEBI: 9774
            KNApSAcK: C00001927
            3DMET: B02127
            NIKKAJI: J193.260H
ATOM        45
            1   C8y C    39.3400   -9.5900
            2   C1y C    38.2200  -10.2900
            3   C8y C    39.3400   -8.2600
            4   C8y C    40.5300  -10.2900
            5   N2y N    37.0300   -9.5900 #+
            6   C1x C    38.2200  -11.6200
            7   C8x C    40.5300   -7.5600
            8   C1x C    38.1500   -7.5600
            9   C8y C    41.7200   -9.5900
            10  C1x C    37.0300   -8.2600
            11  C1a C    35.9100   -8.9600
            12  C8y C    37.0300  -12.6700
            13  C8y C    41.7200   -8.2600
            14  O1a O    42.8400  -10.2900
            15  C8x C    35.9100  -12.0400
            16  C8x C    37.0300  -14.0000
            17  O2a O    42.8400   -7.5600
            18  C8x C    34.7200  -12.6700
            19  C8y C    35.9800  -14.7000
            20  C1a C    43.9600   -8.2600
            21  C8y C    34.7200  -14.0000
            22  O1a O    33.5300  -14.7000
            23  C1a C    35.9100  -10.2900
            24  O2x O    40.5300  -11.6200
            25  N1y N    41.9300  -17.1500
            26  C1y C    40.7400  -16.4500
            27  C1x C    41.9300  -18.6200
            28  C8y C    39.5500  -17.1500
            29  C1x C    42.9100  -15.5400
            30  C1x C    40.7400  -19.2500
            31  C8y C    39.5500  -18.5500
            32  C8x C    38.3600  -16.5200
            33  C8x C    41.6500  -14.0700
            34  C8x C    38.3600  -19.2500
            35  C8y C    37.1700  -17.1500
            36  C8y C    42.9100  -14.7700
            37  C8x C    41.6500  -12.6700
            38  C8y C    37.1700  -18.5500
            39  O2x O    35.9800  -16.4500
            40  C8x C    44.1000  -14.0700
            41  C8y C    42.8400  -11.9700
            42  O2a O    35.9800  -19.2500
            43  C8x C    44.1000  -12.6000
            44  C1a C    34.7200  -18.6200
            45  C1a C    43.1200  -16.4500
BOND        51
            1    21  22 1
            2     8  10 1
            3     9  13 1
            4    19  21 1
            5    23   5 1
            6     4  24 1
            7     1   2 1
            8     1   3 2
            9     1   4 1
            10    2   5 1
            11    2   6 1
            12    3   7 1
            13    3   8 1
            14    4   9 2
            15    5  10 1
            16    5  11 1
            17    6  12 1
            18    7  13 2
            19    9  14 1
            20   12  15 2
            21   12  16 1
            22   13  17 1
            23   15  18 1
            24   16  19 2
            25   17  20 1
            26   18  21 2
            27   25  26 1
            28   25  27 1
            29   26  28 1
            30   26  29 1
            31   27  30 1
            32   28  31 2
            33   28  32 1
            34   31  34 1
            35   32  35 2
            36   33  36 2
            37   33  37 1
            38   34  38 2
            39   35  39 1
            40   36  40 1
            41   37  41 2
            42   38  42 1
            43   40  43 2
            44   42  44 1
            45   30  31 1
            46   35  38 1
            47   41  43 1
            48   25  45 1
            49   24  41 1
            50   19  39 1
            51   36  29 1
///
ENTRY       C07548                      Compound
NAME        Atracurium
FORMULA     C53H72N2O12
MASS        928.5085
REMARK
DBLINKS     CAS: 64228-79-1
            PubChem: 9751
            ChEBI: 2914
            NIKKAJI: J292.641E
ATOM        67
            1   C8y C    36.2357  -16.9147
            2   C1y C    35.0241  -17.6136
            3   C8y C    36.2357  -15.5087
            4   C8x C    37.4473  -17.6136
            5   N2y N    33.8123  -16.9147 #+
            6   C1b C    35.0241  -19.0108
            7   C8x C    37.4473  -14.8098
            8   C1x C    35.0241  -14.8098
            9   C8y C    38.6589  -16.9147
            10  C1x C    33.8123  -15.5087
            11  C1b C    32.6007  -16.2161
            12  C1a C    32.5920  -17.6046
            13  C8y C    33.8123  -19.7182
            14  C8y C    38.6589  -15.5087
            15  O2a O    39.8704  -17.6136
            16  C1b C    31.3892  -16.9237
            17  C8x C    32.6097  -19.0108
            18  C8x C    33.8213  -21.1157
            19  O2a O    39.8704  -14.8098
            20  C1a C    41.0820  -16.9147
            21  C7a C    30.1776  -16.2250
            22  C8y C    31.3892  -19.7182
            23  C8x C    32.6097  -21.8143
            24  C1a C    41.0820  -15.5087
            25  O7a O    28.9747  -16.9324
            26  O6a O    30.1776  -14.8188
            27  C8y C    31.3892  -21.1157
            28  O2a O    30.1776  -19.0108
            29  C1b C    27.7632  -16.2338
            30  O2a O    30.1776  -21.8143
            31  C1a C    28.9660  -19.7182
            32  C1b C    26.5516  -16.9324
            33  C1a C    28.9660  -21.1157
            34  C1b C    25.3400  -16.2338
            35  C1b C    24.1284  -16.9414
            36  C1b C    22.9168  -16.2427
            37  O7a O    21.7053  -16.9501
            38  C7a C    20.5024  -16.2515
            39  C1b C    19.2908  -16.9591
            40  O6a O    20.4934  -14.8542
            41  C1b C    18.0793  -16.2604
            42  N2y N    16.8764  -16.9678 #+
            43  C1y C    15.6559  -17.6664
            44  C1x C    16.8764  -15.5705
            45  C1a C    18.0793  -17.6577
            46  C8y C    14.4443  -16.9678
            47  C1b C    15.6559  -19.0639
            48  C1x C    15.6559  -14.8629
            49  C8y C    14.4443  -15.5705
            50  C8x C    13.2417  -17.6664
            51  C8y C    16.8677  -19.7713
            52  C8x C    13.2417  -14.8629
            53  C8y C    12.0211  -16.9678
            54  C8x C    18.0703  -19.0639
            55  C8x C    16.8587  -21.1688
            56  C8y C    12.0211  -15.5705
            57  O2a O    10.8183  -17.6664
            58  C8y C    19.2908  -19.7713
            59  C8x C    18.0703  -21.8674
            60  O2a O    10.8183  -14.8629
            61  C1a C     9.5980  -16.9678
            62  C8y C    19.2908  -21.1688
            63  O2a O    20.5024  -19.0639
            64  C1a C     9.5980  -15.5705
            65  O2a O    20.5024  -21.8674
            66  C1a C    21.7053  -19.7713
            67  C1a C    21.7053  -21.1688
BOND        72
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    9  15 1
            15   11  16 1
            16   13  17 2
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   18  23 2
            23   19  24 1
            24   21  25 1
            25   21  26 2
            26   22  27 2
            27   22  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   32  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   38  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   42  44 1
            44   42  45 1
            45   43  46 1
            46   43  47 1
            47   44  48 1
            48   46  49 2
            49   46  50 1
            50   47  51 1
            51   49  52 1
            52   50  53 2
            53   51  54 2
            54   51  55 1
            55   52  56 2
            56   53  57 1
            57   54  58 1
            58   55  59 2
            59   56  60 1
            60   57  61 1
            61   58  62 2
            62   58  63 1
            63   60  64 1
            64   62  65 1
            65   63  66 1
            66   65  67 1
            67    8  10 1
            68    9  14 1
            69   23  27 1
            70   48  49 1
            71   53  56 1
            72   59  62 1
///
ENTRY       C07549                      Compound
NAME        Doxacurium
FORMULA     C56H78N2O16
MASS        1034.5351
DBLINKS     PubChem: 9752
            ChEBI: 4706
            NIKKAJI: J282.922C
ATOM        74
            1   C8y C    19.9074  -13.3661
            2   C1y C    21.1007  -14.0685
            3   C8y C    19.9074  -11.9697
            4   C8y C    18.7058  -14.0685
            5   N2y N    22.3195  -13.3745 #+
            6   C1b C    21.1007  -15.4564
            7   C8x C    18.7058  -11.2756
            8   C1x C    21.1175  -11.2841
            9   C8y C    17.4956  -13.3661
            10  O2a O    18.6972  -15.4564
            11  C1x C    22.3195  -11.9781
            12  C1b C    23.5127  -12.6805
            13  C1a C    23.6565  -14.0863
            14  C8y C    22.3025  -16.1419
            15  C8y C    17.4956  -11.9697
            16  O2a O    16.2855  -14.0685
            17  C1a C    17.4956  -16.1419
            18  C1b C    24.7229  -13.3661
            19  C8x C    22.3108  -17.5298
            20  C8x C    23.5041  -15.4478
            21  O2a O    16.2855  -11.2756
            22  C1a C    15.0837  -13.3661
            23  C1b C    25.9245  -12.6721
            24  C8y C    23.5127  -18.2238
            25  C8y C    24.7142  -16.1333
            26  C1a C    15.0837  -11.9611
            27  O7a O    27.1348  -13.3576
            28  C8y C    24.7142  -17.5214
            29  O2a O    23.5127  -19.6117
            30  O2a O    25.9161  -15.4309
            31  C7a C    28.3451  -12.6635
            32  O2a O    25.9161  -18.2152
            33  C1a C    24.7142  -20.3055
            34  C1a C    27.1179  -16.1249
            35  C1b C    29.5466  -13.3492
            36  O6a O    28.3364  -11.2672
            37  C1a C    27.1179  -17.5214
            38  C1b C    30.7485  -12.6552
            39  C7a C    31.9500  -13.3407
            40  O7a O    33.1603  -12.6466
            41  O6a O    31.9500  -14.7371
            42  C1b C    34.3621  -13.3407
            43  C1b C    35.5722  -12.6466
            44  C1b C    36.7739  -13.3323
            45  N2y N    37.9841  -12.6383 #+
            46  C1y C    39.1942  -13.3323
            47  C1x C    37.9841  -11.2417
            48  C1a C    36.7739  -11.9358
            49  C8y C    40.3878  -12.6383
            50  C1b C    39.1942  -15.2767
            51  C1x C    39.1942  -10.5479
            52  C8y C    40.3961  -11.2503
            53  C8y C    41.5894  -13.3323
            54  C8y C    37.9841  -15.9705
            55  C8x C    41.5980  -10.5479
            56  C8y C    42.7996  -12.6383
            57  O2a O    41.5894  -14.7115
            58  C8x C    36.7739  -15.2681
            59  C8x C    37.9841  -17.3670
            60  C8y C    42.7996  -11.2503
            61  O2a O    44.0014  -13.3323
            62  C1a C    42.7912  -15.4056
            63  C8y C    35.5637  -15.9705
            64  C8y C    36.7739  -18.0694
            65  O2a O    44.0014  -10.5479
            66  C1a C    45.2115  -12.6383
            67  C8y C    35.5637  -17.3755
            68  O2a O    34.3534  -15.2681
            69  O2a O    36.7739  -19.4489
            70  C1a C    45.2115  -11.2417
            71  O2a O    34.3534  -18.0610
            72  C1a C    33.1433  -15.9705
            73  C1a C    35.5637  -20.1427
            74  C1a C    33.1433  -17.3670
BOND        79
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    7  15 2
            15    9  16 1
            16   10  17 1
            17   12  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   18  23 1
            23   19  24 2
            24   20  25 1
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   35  38 1
            38   38  39 1
            39   39  40 1
            40   39  41 2
            41   40  42 1
            42   42  43 1
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   45  47 1
            47   45  48 1
            48   46  49 1
            49   46  50 1
            50   47  51 1
            51   49  52 2
            52   49  53 1
            53   50  54 1
            54   52  55 1
            55   53  56 2
            56   53  57 1
            57   54  58 2
            58   54  59 1
            59   55  60 2
            60   56  61 1
            61   57  62 1
            62   58  63 1
            63   59  64 2
            64   60  65 1
            65   61  66 1
            66   63  67 2
            67   63  68 1
            68   64  69 1
            69   65  70 1
            70   67  71 1
            71   68  72 1
            72   69  73 1
            73   71  74 1
            74    8  11 1
            75    9  15 1
            76   25  28 2
            77   51  52 1
            78   56  60 1
            79   64  67 1
///
ENTRY       C07550                      Compound
NAME        Mivacurium
FORMULA     C58H80N2O14
MASS        1028.561
DBLINKS     CAS: 106791-40-6
            PubChem: 9753
            NIKKAJI: J283.273I
ATOM        74
            1   C1y C    13.5579  -15.6405
            2   C8y C    12.3433  -14.9396
            3   N2y N    14.7722  -14.9396 #+
            4   C1b C    13.5478  -17.0326
            5   C8y C    12.3433  -13.5375
            6   C8x C    11.1387  -15.6405
            7   C1x C    14.7722  -13.5375
            8   C1b C    15.9667  -14.2286
            9   C1a C    15.9667  -15.6308
            10  C8y C    14.7621  -17.7435
            11  C8x C    11.1387  -12.8365
            12  C1x C    13.5579  -12.8365
            13  C8y C     9.9144  -14.9396
            14  C1b C    17.1813  -14.9295
            15  C8x C    15.9570  -17.0326
            16  C8x C    14.7524  -19.1454
            17  C8y C     9.9144  -13.5375
            18  O2a O     8.7001  -15.6405
            19  C1b C    18.3858  -14.2286
            20  C8y C    17.1713  -17.7435
            21  C8y C    15.9570  -19.8365
            22  O2a O     8.7001  -12.8365
            23  C1a C     7.4858  -14.9396
            24  O7a O    19.6001  -14.9295
            25  C8y C    17.1713  -19.1454
            26  O2a O    18.3858  -17.0326
            27  O2a O    15.9570  -21.2387
            28  C1a C     7.4858  -13.5375
            29  C7a C    20.8144  -14.2286
            30  O2a O    18.3858  -19.8365
            31  C1a C    19.6001  -17.7435
            32  C1a C    17.1713  -21.9396
            33  C1b C    22.0190  -14.9295
            34  O6a O    20.8144  -12.8265
            35  C1a C    19.6001  -19.1454
            36  C1b C    23.2336  -14.2286
            37  C2b C    24.4478  -14.9295
            38  C2b C    25.6424  -14.2286
            39  C1b C    26.8667  -14.9295
            40  C1b C    28.0713  -14.2286
            41  C7a C    29.2956  -14.9295
            42  O7a O    30.5001  -14.2286
            43  O6a O    29.2956  -16.3317
            44  C1b C    31.7244  -14.9295
            45  C1b C    32.9290  -14.2189
            46  C1b C    34.1533  -14.9198
            47  N2y N    35.3579  -14.2286 #+
            48  C1y C    36.5722  -14.9295
            49  C1x C    35.3579  -12.8265
            50  C1a C    34.1533  -13.5375
            51  C8y C    37.7864  -14.2286
            52  C1b C    36.5722  -16.6817
            53  C1x C    36.5722  -12.1256
            54  C8y C    37.7864  -12.8265
            55  C8x C    38.9910  -14.9295
            56  C8y C    35.3579  -17.3826
            57  C8x C    38.9910  -12.1256
            58  C8y C    40.2056  -14.2286
            59  C8x C    34.1630  -16.6817
            60  C8x C    35.3676  -18.7747
            61  C8y C    40.2056  -12.8265
            62  O2a O    41.4199  -14.9295
            63  C8y C    32.9487  -17.3729
            64  C8y C    34.1630  -19.4856
            65  O2a O    41.4199  -12.1256
            66  C1a C    42.6342  -14.2286
            67  C8y C    32.9487  -18.7747
            68  O2a O    31.7342  -16.6817
            69  O2a O    34.1630  -20.8875
            70  C1a C    42.6342  -12.8265
            71  O2a O    31.7342  -19.4856
            72  C1a C    30.5199  -17.3729
            73  C1a C    32.9487  -21.5786
            74  C1a C    30.5199  -18.7747
BOND        79
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    8  14 1
            14   10  15 2
            15   10  16 1
            16   11  17 2
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 1
            27   22  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 1
            32   29  33 1
            33   29  34 2
            34   30  35 1
            35   33  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   47  49 1
            49   47  50 1
            50   48  51 1
            51   48  52 1 #Up
            52   49  53 1
            53   51  54 2
            54   51  55 1
            55   52  56 1
            56   54  57 1
            57   55  58 2
            58   56  59 2
            59   56  60 1
            60   57  61 2
            61   58  62 1
            62   59  63 1
            63   60  64 2
            64   61  65 1
            65   62  66 1
            66   63  67 2
            67   63  68 1
            68   64  69 1
            69   65  70 1
            70   67  71 1
            71   68  72 1
            72   69  73 1
            73   71  74 1
            74    7  12 1
            75   13  17 1
            76   21  25 1
            77   53  54 1
            78   58  61 1
            79   64  67 1
///
ENTRY       C07551                      Compound
NAME        Pancuronium
FORMULA     C35H60N2O4
MASS        572.4553
REMARK
DBLINKS     PubChem: 9754
            NIKKAJI: J312.489D
ATOM        41
            1   C1y C     1.2724   -0.3103
            2   C1y C     0.5828   -0.7069
            3   C1z C     1.2828    0.4897
            4   C1x C     2.6621   -0.3276
            5   C1y C    -0.1103   -0.3000
            6   C1x C     0.5828   -1.5103
            7   C1y C     1.9828    0.8828
            8   C1x C     0.5966    0.9000
            9   C1a C     1.3000    1.2552
            10  C1y C     2.6724    0.4724
            11  C1z C    -0.8103   -0.6966
            12  C1x C    -0.1034    0.5000
            13  C1x C    -0.1172   -1.9103
            14  O7a O     2.0310    1.7793
            15  N2y N     3.3724    0.8690 #+
            16  C1y C    -0.8138   -1.5069
            17  C1x C    -1.5069   -0.2966
            18  C1a C    -0.7759    0.0759
            19  C7a C     1.3379    2.1931
            20  C1x C     4.0621    0.4552
            21  C1x C     3.3793    1.6690
            22  C1a C     3.3759   -0.0862
            23  C1x C    -1.5069   -1.9069
            24  C1y C    -2.2000   -0.6966
            25  C1a C     0.6345    1.7966
            26  O6a O     1.3483    2.9966
            27  C1x C     4.7621    0.8483
            28  C1x C     4.0793    2.0655
            29  C1y C    -2.2000   -1.5069
            30  N2y N    -2.9828   -0.1759 #+
            31  C1x C     4.7724    1.6517
            32  O7a O    -2.9000   -1.9069
            33  C1x C    -2.9793    0.6241
            34  C1x C    -3.6759   -0.5793
            35  C1a C    -2.2414    0.4000
            36  C7a C    -2.9000   -2.7103
            37  C1x C    -3.6759    1.0276
            38  C1x C    -4.3724   -0.1793
            39  C1a C    -3.5966   -3.1138
            40  O6a O    -2.2000   -3.1138
            41  C1x C    -4.3690    0.6241
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   19  25 1
            25   19  26 2
            26   20  27 1
            27   21  28 1
            28   23  29 1
            29   24  30 1 #Up
            30   27  31 1
            31   29  32 1 #Down
            32   30  33 1
            33   30  34 1
            34   30  35 1
            35   32  36 1
            36   33  37 1
            37   34  38 1
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41    7  10 1
            42    8  12 1
            43   13  16 1
            44   24  29 1
            45   28  31 1
            46   38  41 1
///
ENTRY       C07552                      Compound
NAME        Aldrin
FORMULA     C12H8Cl6
MASS        361.8757
REMARK
COMMENT     insecticide
            Persistent organic pollutants (POPs)
DBLINKS     CAS: 309-00-2
            PubChem: 9755
            NIKKAJI: J43.362D
ATOM        18
            1   C1z C    16.1063   -9.0835
            2   C1y C    14.9787   -9.7320
            3   C1z C    17.4673   -7.0039
            4   C2y C    17.2337   -9.7320
            5   X   Cl   16.1121  -10.2753
            6   C1y C    14.9787   -8.4352
            7   C1y C    13.8573   -9.0835
            8   C1z C    16.1063   -7.7867
            9   X   Cl   18.8459   -6.5424
            10  X   Cl   17.5374   -5.4909
            11  C2y C    17.2337   -8.4352
            12  X   Cl   17.8820  -10.8594
            13  C1y C    13.8573   -7.7867
            14  C1x C    12.6070   -7.1267
            15  C2x C    12.7299   -9.7320
            16  X   Cl   16.1531   -6.6068
            17  X   Cl   18.3553   -7.7867
            18  C2x C    12.7299   -8.4352
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1
            10    4  11 2
            11    4  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1 #Down
            16   11  17 1
            17   13  18 1
            18    6   8 1
            19    8  11 1
            20   13  14 1
            21   15  18 2
///
ENTRY       C07553                      Compound
NAME        Vecuronium
FORMULA     C34H57N2O4
MASS        557.4318
REMARK
DBLINKS     PubChem: 9756
            ChEBI: 9939
            NIKKAJI: J355.440F
ATOM        40
            1   C1z C    26.7149  -17.7725
            2   C1y C    26.7675  -19.1285
            3   C1y C    27.9015  -17.1061
            4   C1x C    25.5518  -17.0770
            5   C1a C    26.7443  -16.4749
            6   C1y C    25.5284  -19.8008
            7   C1x C    29.0530  -19.0877
            8   C1y C    29.0706  -17.8016
            9   O7a O    27.9134  -15.4463
            10  C1x C    24.3652  -17.7550
            11  C1y C    24.3535  -19.1111
            12  C1x C    25.5284  -21.1626
            13  N2y N    30.2571  -17.1295 #+
            14  C7a C    26.7385  -14.7451
            15  C1z C    23.1670  -19.7832
            16  C1x C    24.3418  -21.8406
            17  C1x C    31.4261  -17.8309
            18  C1x C    30.2688  -15.7735
            19  C1a C    30.2629  -18.7487
            20  C1a C    25.5462  -15.4172
            21  O6a O    26.7561  -13.3831
            22  C1y C    23.1612  -21.1568
            23  C1x C    21.9864  -19.1051
            24  C1a C    23.1555  -18.4739
            25  C1x C    32.6126  -17.1646
            26  C1x C    31.4554  -15.1012
            27  C1x C    21.9864  -21.8349
            28  C1y C    20.8115  -19.7832
            29  C1x C    32.6302  -15.8026
            30  C1y C    20.8115  -21.1568
            31  N1y N    19.4846  -18.9005
            32  O7a O    19.6250  -21.8349
            33  C1x C    19.4905  -17.5445
            34  C1x C    18.3097  -19.5845
            35  C7a C    19.6250  -23.1967
            36  C1x C    18.3097  -16.8607
            37  C1x C    17.1291  -18.9065
            38  C1a C    18.4442  -23.8805
            39  O6a O    20.8115  -23.8805
            40  C1x C    17.1349  -17.5445
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    8  13 1 #Up
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 1
            23   15  24 1 #Up
            24   17  25 1
            25   18  26 1
            26   22  27 1
            27   23  28 1
            28   25  29 1
            29   27  30 1
            30   28  31 1 #Up
            31   30  32 1 #Down
            32   31  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   35  38 1
            38   35  39 2
            39   36  40 1
            40    7   8 1
            41   10  11 1
            42   16  22 1
            43   26  29 1
            44   28  30 1
            45   37  40 1
///
ENTRY       C07554                      Compound
NAME        Pipecuronium
FORMULA     C35H62N4O4
MASS        602.4771
DBLINKS     CAS: 68399-58-6
            PubChem: 9757
            NIKKAJI: J269.460C
ATOM        43
            1   C1y C    26.3949  -19.5881
            2   C1y C    25.2172  -20.2702
            3   C1z C    26.4125  -18.2294
            4   C1x C    28.7565  -19.6171
            5   C1y C    24.0452  -19.5705
            6   C1x C    25.2172  -21.6346
            7   C1y C    27.6019  -17.5647
            8   C1x C    25.2403  -17.5356
            9   C1a C    26.4416  -16.9292
            10  C1y C    28.7739  -18.2586
            11  C1z C    22.7856  -20.2528
            12  C1x C    24.0567  -18.2120
            13  C1x C    24.0335  -22.3110
            14  O7a O    27.6836  -15.9028
            15  N1y N    29.9635  -17.5880
            16  C1y C    22.8498  -21.6289
            17  C1x C    21.6719  -19.5647
            18  C1a C    22.8439  -18.9350
            19  C7a C    26.5057  -15.1973
            20  C1x C    31.1355  -18.2877
            21  C1x C    29.9750  -16.2295
            22  C1x C    21.6719  -22.3052
            23  C1y C    20.4942  -20.2528
            24  C1a C    25.3162  -15.8737
            25  O6a O    26.5232  -13.8329
            26  C1x C    32.3308  -17.6230
            27  C1x C    31.1646  -15.5531
            28  C1y C    20.4942  -21.6289
            29  N1y N    19.1646  -19.3606
            30  N2y N    32.3482  -16.2586 #+
            31  O7a O    19.3046  -22.3052
            32  C1x C    19.1705  -18.0019
            33  C1x C    17.9809  -20.0544
            34  C7a C    19.3046  -23.6697
            35  C1x C    17.9809  -17.3198
            36  C1x C    16.7972  -19.3664
            37  C1a C    18.1152  -24.3577
            38  O6a O    20.4942  -24.3577
            39  N2y N    16.8032  -18.0019 #+
            40  C1a C    15.5842  -17.2958
            41  C1a C    15.5907  -18.7019
            42  C1a C    33.7814  -15.5740
            43  C1a C    33.7707  -16.9586
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   10  15 1 #Up
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 2
            25   20  26 1
            26   21  27 1
            27   22  28 1
            28   23  29 1 #Up
            29   26  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39    7  10 1
            40    8  12 1
            41   13  16 1
            42   23  28 1
            43   27  30 1
            44   36  39 1
            45   39  40 1
            46   39  41 1
            47   30  42 1
            48   30  43 1
///
ENTRY       C07555                      Compound
NAME        4-Nitroanisole;
            p-Nitroanisole
FORMULA     C7H7NO3
MASS        153.0426
DBLINKS     CAS: 100-17-4
            PubChem: 9758
            ChEBI: 1911
            NIKKAJI: J4.003G
ATOM        11
            1   C8y C    28.9509  -18.1301
            2   C8x C    27.8073  -17.4593
            3   C8x C    30.1876  -17.4826
            4   N2b N    29.0092  -19.4720 #+
            5   C8x C    27.8190  -16.1174
            6   C8x C    30.1352  -16.1465
            7   O3a O    30.2518  -20.3179
            8   O3a O    27.4105  -20.4521 #-
            9   C8y C    28.9800  -15.4698
            10  O2a O    28.9916  -14.1279
            11  C1a C    30.1526  -13.4745
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     4   8 1
            8     5   9 2
            9     9  10 1
            10   10  11 1
            11    6   9 1
///
ENTRY       C07556                      Compound
NAME        Rocuronium
FORMULA     C32H53N2O4
MASS        529.4005
DBLINKS     CAS: 143558-00-3
            PubChem: 9759
            ChEBI: 8884
            NIKKAJI: J441.674K
ATOM        38
            1   C1y C    28.0000  -19.1100
            2   C1y C    28.0000  -20.5100
            3   C1x C    29.1900  -21.2100
            4   C1y C    30.4500  -20.5100
            5   C1z C    30.4500  -19.1100
            6   C1x C    29.1900  -18.4100
            7   C1x C    31.6400  -21.2100
            8   C1x C    32.8300  -20.5100
            9   C1y C    32.8300  -19.1100
            10  C1y C    31.6400  -18.4100
            11  C1y C    34.0900  -18.4100
            12  C1z C    34.0900  -17.0100
            13  C1x C    32.8300  -16.3100
            14  C1x C    31.6400  -17.0100
            15  C1x C    36.4700  -18.4100
            16  C1y C    36.4700  -17.0100
            17  C1y C    35.2800  -16.3100
            18  O1a O    26.8100  -21.2100
            19  N1y N    26.8100  -18.4100
            20  C1a C    30.4500  -17.7100
            21  C1a C    34.0900  -15.6100
            22  N2y N    37.6600  -16.3100 #+
            23  O7a O    35.2800  -14.5600
            24  C1x C    37.6600  -14.9100
            25  C7a C    34.0900  -13.8600
            26  C1a C    32.9000  -14.5600
            27  O6a O    34.0900  -12.4600
            28  C1x C    38.9900  -16.7300
            29  C1x C    39.8300  -15.6100
            30  C1x C    38.9900  -14.4900
            31  C1b C    37.6600  -17.7100
            32  C2b C    38.8500  -18.4100
            33  C2a C    38.8500  -19.8100
            34  C1x C    26.8100  -17.0100
            35  C1x C    25.5500  -16.3100
            36  O2x O    24.3600  -17.0100
            37  C1x C    24.3600  -18.4100
            38  C1x C    25.5500  -19.1100
BOND        43
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1 #Down
            22    1  19 1 #Up
            23    5  20 1 #Up
            24   12  21 1 #Up
            25   16  22 1 #Up
            26   17  23 1 #Up
            27   22  24 1
            28   23  25 1
            29   25  26 1
            30   25  27 2
            31   22  28 1
            32   28  29 1
            33   29  30 1
            34   24  30 1
            35   22  31 1
            36   31  32 1
            37   32  33 2
            38   19  34 1
            39   34  35 1
            40   35  36 1
            41   36  37 1
            42   37  38 1
            43   19  38 1
///
ENTRY       C07557                      Compound
NAME        2,3,7,8-Tetrachlorodibenzodioxin;
            Tetrachlorodibenzodioxin;
            2,3,7,8-Tetrachlorodibenzo-p-dioxin;
            TCDD;
            PCDD 48
FORMULA     C12H4Cl4O2
MASS        319.8965
REMARK
COMMENT     Polychlorinated dibenzodioxins (PCDDs)
            Persistent organic pollutants (POPs)
DBLINKS     CAS: 1746-01-6
            PubChem: 9760
            ChEBI: 28119
            NIKKAJI: J3.677C
ATOM        18
            1   C8y C    26.1393  -16.0999
            2   C8y C    26.1276  -17.4942
            3   O2x O    24.9258  -15.4058
            4   C8x C    27.3586  -15.4115
            5   O2x O    24.9142  -18.1942
            6   C8x C    27.3353  -18.2118
            7   C8y C    23.7066  -16.0882
            8   C8y C    28.5662  -16.1175
            9   C8y C    23.7066  -17.4884
            10  C8y C    28.5546  -17.5175
            11  C8x C    22.4990  -15.3882
            12  X   Cl   29.7739  -15.4115
            13  C8x C    22.4931  -18.1885
            14  X   Cl   29.7622  -18.2235
            15  C8y C    21.2797  -16.0882
            16  C8y C    21.2797  -17.4884
            17  X   Cl   20.0661  -15.3882
            18  X   Cl   20.0661  -18.1885
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   13  16 2
            16   15  17 1
            17   16  18 1
            18    7   9 2
            19    8  10 1
            20   15  16 1
///
ENTRY       C07558                      Compound
NAME        Methitural
FORMULA     C12H20N2O2S2
MASS        288.0966
DBLINKS     CAS: 467-43-6
            PubChem: 9761
            NIKKAJI: J524.427G
ATOM        18
            1   C1z C    -0.2517   -0.2724
            2   C5x C    -0.2517   -1.1035
            3   C5x C    -0.9655    0.1448
            4   C1c C     0.6241   -0.2724
            5   C1b C    -0.2552    0.5207
            6   N1x N    -0.9655   -1.5138
            7   O5x O     0.4690   -1.5138
            8   N1x N    -1.6862   -0.2724
            9   O5x O    -0.9655    0.9724
            10  C1b C     1.0414    0.4379
            11  C1a C     1.0000   -0.9483
            12  C1b C     0.4586    0.9414
            13  C2y C    -1.6862   -1.1035
            14  C1b C     1.8759    0.4379
            15  S2a S     0.4552    1.7690
            16  S0  S    -2.4000   -1.5172
            17  C1a C     2.3448    1.1069
            18  C1a C     1.1655    2.1862
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18    8  13 1
///
ENTRY       C07559                      Compound
NAME        Chlorphentermine
FORMULA     C10H14ClN
MASS        183.0815
DBLINKS     CAS: 461-78-9
            PubChem: 9762
            NIKKAJI: J5.768A
ATOM        12
            1   C1d C    23.5076  -14.7352
            2   C1b C    22.2771  -14.0238
            3   C1a C    22.6911  -15.8140
            4   C1a C    24.6213  -15.4524
            5   N1a N    24.2598  -13.5863
            6   C8y C    21.0467  -14.7352
            7   C8x C    21.0467  -16.1522
            8   C8x C    19.8279  -14.0238
            9   C8x C    19.8279  -16.8578
            10  C8x C    18.5974  -14.7352
            11  C8y C    18.5974  -16.1522
            12  X   Cl   17.3729  -16.8578
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   10  11 2
///
ENTRY       C07560                      Compound
NAME        Methaqualone
FORMULA     C16H14N2O
MASS        250.1106
REMARK      Same as: D00557
DBLINKS     CAS: 72-44-6
            PubChem: 9763
            NIKKAJI: J1.427C
ATOM        19
            1   N4y N    26.2643  -19.4145
            2   C8y C    27.4955  -18.7461
            3   C8y C    25.0741  -18.6874
            4   C8y C    26.2291  -20.8099
            5   C8y C    27.5190  -17.3389
            6   C8x C    28.6858  -19.4731
            7   C8y C    23.8486  -19.3558
            8   O5x O    25.0391  -17.2862
            9   N5x N    25.0037  -21.4726
            10  C1a C    27.4251  -21.5370
            11  C8x C    28.7502  -16.6705
            12  C1a C    26.3228  -16.6120
            13  C8x C    29.9870  -18.8047
            14  C8y C    23.8835  -20.7455
            15  C8x C    22.6467  -18.6289
            16  C8x C    29.9522  -17.3975
            17  C8x C    22.5880  -21.4314
            18  C8x C    21.4153  -19.3031
            19  C8x C    21.3918  -20.7103
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 2
            18   17  19 2
            19    9  14 1
            20   13  16 2
            21   18  19 1
///
ENTRY       C07561                      Compound
NAME        Carbon tetrachloride;
            Tetrachloromethane
FORMULA     CCl4
MASS        151.8754
DBLINKS     CAS: 56-23-5
            PubChem: 9764
            ChEBI: 27385
            NIKKAJI: J2.317E
ATOM        5
            1   C1d C    28.8225  -16.9517
            2   X   Cl   28.8225  -15.5239
            3   X   Cl   28.8283  -18.3150
            4   X   Cl   30.2678  -16.9575
            5   X   Cl   27.4590  -16.9517
BOND        4
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
///
ENTRY       C07562            Obsolete  Compound
NAME        Transferred to D00558
///
ENTRY       C07563            Obsolete  Compound
NAME        Transferred to D00559
///
ENTRY       C07564                      Compound
NAME        Ropinirole
FORMULA     C16H24N2O
MASS        260.1889
REMARK      Same as: D08489
COMMENT     dopamine receptor agonist
DBLINKS     CAS: 91374-21-9
            PubChem: 9767
            ChEBI: 8888
            NIKKAJI: J264.965I
ATOM        19
            1   C8y C    27.6727  -19.3432
            2   C8y C    26.4539  -18.6434
            3   C8y C    27.6786  -20.7429
            4   C1x C    29.0082  -18.9059
            5   C1b C    26.4539  -17.2438
            6   C8x C    25.2527  -19.3490
            7   N1x N    29.0140  -21.1744
            8   C8x C    26.4656  -21.4484
            9   C5x C    29.8362  -20.0371
            10  C1b C    25.2467  -16.5383
            11  C8x C    25.2584  -20.7545
            12  O5x O    31.2359  -20.0314
            13  N1c N    24.0338  -17.2438
            14  C1b C    22.8209  -16.5383
            15  C1b C    24.0338  -18.6375
            16  C1b C    21.6079  -17.2322
            17  C1b C    22.8209  -19.3257
            18  C1a C    20.3949  -16.5266
            19  C1a C    22.8209  -20.7195
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19    7   9 1
            20    8  11 2
///
ENTRY       C07565                      Compound
NAME        Acetanilide;
            N-Phenylacetamide;
            N-Acetylarylamine
FORMULA     C8H9NO
MASS        135.0684
REACTION    R02387
ENZYME      2.3.1.5
DBLINKS     CAS: 103-84-4
            PubChem: 9768
            ChEBI: 28884
            NIKKAJI: J4.023A
ATOM        10
            1   C8y C    28.2508  -16.2400
            2   C8x C    28.2508  -17.6458
            3   C8x C    27.0377  -15.5401
            4   N1b N    29.4582  -15.5401
            5   C8x C    27.0377  -18.3457
            6   C8x C    25.8244  -16.2400
            7   C5a C    30.6656  -16.2343
            8   C8x C    25.8244  -17.6458
            9   C1a C    31.8788  -15.5401
            10  O5a O    30.6715  -17.6341
BOND        10
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    6   8 2
///
ENTRY       C07566                      Compound
NAME        Pimozide
FORMULA     C28H29F2N3O
MASS        461.2279
REMARK      Same as: D00560
DBLINKS     CAS: 2062-78-4
            PubChem: 9769
            ChEBI: 8212
            NIKKAJI: J3.698F
ATOM        34
            1   C8x C    25.1300  -19.6700
            2   C8y C    25.1300  -21.0700
            3   C8x C    26.3200  -21.7000
            4   C8x C    27.5800  -21.0700
            5   C8y C    27.5800  -19.6700
            6   C8x C    26.3200  -18.9700
            7   C8x C    29.9600  -21.0700
            8   C8y C    29.9600  -19.6700
            9   C1c C    28.7700  -18.9700
            10  C8x C    31.1500  -21.7000
            11  C8y C    32.4100  -21.0700
            12  C8x C    32.4100  -19.6700
            13  C8x C    31.1500  -18.9700
            14  X   F    23.9400  -21.7000
            15  X   F    33.6000  -21.7700
            16  C1b C    28.7700  -17.5700
            17  C1b C    29.9600  -16.8700
            18  C1b C    31.1500  -17.5000
            19  N1y N    32.3400  -16.8700
            20  C1x C    33.5300  -17.5000
            21  C1x C    34.7200  -16.8000
            22  C1y C    34.7200  -15.4700
            23  C1x C    33.5300  -14.7700
            24  C1x C    32.3400  -15.4700
            25  N4y N    35.9800  -14.7000
            26  C8y C    35.9800  -13.3000
            27  O5x O    34.7900  -12.6000
            28  C8y C    37.3100  -15.1900
            29  C8y C    38.1500  -14.0000
            30  N4x N    37.3100  -12.8800
            31  C8x C    39.5500  -14.0000
            32  C8x C    40.2500  -15.2600
            33  C8x C    39.5500  -16.4500
            34  C8x C    38.1500  -16.4500
BOND        38
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16   11  15 1
            17    9  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   19  24 1
            27   22  25 1
            28   25  26 1
            29   26  27 2
            30   25  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   29  31 1
            35   31  32 2
            36   32  33 1
            37   33  34 2
            38   34  28 1
///
ENTRY       C07567                      Compound
NAME        Sertindole
FORMULA     C24H26ClFN4O
MASS        440.1779
REMARK      Same as: D00561
DBLINKS     CAS: 106516-24-9
            PubChem: 9770
            ChEBI: 9122
            NIKKAJI: J380.356B
ATOM        31
            1   C8y C    21.6003  -15.6682
            2   C8y C    19.3067  -15.6682
            3   C1y C    22.8375  -14.9445
            4   C8x C    21.6003  -16.9930
            5   C8y C    19.3067  -16.9930
            6   C8x C    18.1570  -15.0088
            7   C1x C    24.0863  -15.6624
            8   C1x C    22.8375  -13.5147
            9   N4y N    20.4505  -17.6524
            10  C8x C    18.1570  -17.6583
            11  C8y C    17.0248  -15.6682
            12  C1x C    25.3237  -14.9445
            13  C1x C    24.0806  -12.7910
            14  C8y C    20.4564  -18.9772
            15  C8x C    17.0248  -16.9930
            16  X   Cl   15.8985  -15.0145
            17  N1y N    25.3237  -13.5088
            18  C8x C    19.3125  -19.6308
            19  C8x C    21.6003  -19.6308
            20  C1b C    26.5549  -12.7793
            21  C8x C    19.3125  -20.9555
            22  C8x C    21.6003  -20.9555
            23  C1b C    27.8039  -13.4971
            24  C8y C    20.4564  -21.6093
            25  N1y N    29.0411  -12.7736
            26  X   F    20.4564  -22.9340
            27  C5x C    30.1733  -13.6489
            28  C1x C    29.5255  -11.4313
            29  N1x N    31.3580  -12.8494
            30  O5x O    30.2024  -15.0904
            31  C1x C    30.9552  -11.4079
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17   14  18 2
            18   14  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 2
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 2
            30   28  31 1
            31    5   9 1
            32   11  15 1
            33   13  17 1
            34   22  24 1
            35   29  31 1
///
ENTRY       C07568                      Compound
NAME        Ziprasidone
FORMULA     C21H21ClN4OS
MASS        412.1125
REMARK      Same as: D08687
DBLINKS     CAS: 146939-27-7
            PubChem: 9771
            ChEBI: 10119
            NIKKAJI: J553.147K
ATOM        28
            1   C8y C    19.6787  -15.8391
            2   C8y C    18.4160  -16.4120
            3   N1y N    20.8831  -16.5173
            4   N5x N    19.6496  -14.4243
            5   C8y C    17.4807  -15.3656
            6   C8x C    17.9950  -17.7508
            7   C1x C    20.8306  -17.9321
            8   C1x C    22.1050  -15.7981
            9   S2x S    18.1705  -14.1554
            10  C8x C    16.1126  -15.6462
            11  C8x C    16.6447  -18.0372
            12  C1x C    22.1225  -18.6043
            13  C1x C    23.2975  -16.4996
            14  C8x C    15.6742  -17.0142
            15  N1y N    23.3209  -17.9027
            16  C1b C    24.5369  -18.5809
            17  C1b C    25.6770  -17.8910
            18  C8y C    26.8695  -18.5458
            19  C8x C    28.0855  -17.9027
            20  C8y C    26.8695  -19.9548
            21  C8y C    29.3073  -18.5809
            22  C8x C    28.0855  -20.6681
            23  X   Cl   25.6653  -20.6562
            24  C8y C    29.3016  -19.9840
            25  C1x C    30.6462  -18.1542
            26  N1x N    30.6345  -20.4284
            27  C5x C    31.4705  -19.2941
            28  O5x O    32.8619  -19.3058
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   20  23 1
            23   21  24 2
            24   21  25 1
            25   24  26 1
            26   25  27 1
            27   27  28 2
            28    5   9 1
            29   11  14 1
            30   13  15 1
            31   22  24 1
            32   26  27 1
///
ENTRY       C07569                      Compound
NAME        Propylthiouracil
FORMULA     C7H10N2OS
MASS        170.0514
REMARK      Same as: D00562
PATHWAY     ko04742  Taste transduction
DBLINKS     CAS: 51-52-5
            PubChem: 9772
            ChEBI: 8502
            NIKKAJI: J1.363C
ATOM        11
            1   C8y C    25.3173  -19.8324
            2   C8x C    25.3173  -18.4289
            3   N4x N    26.5346  -20.5256
            4   C1b C    24.1060  -20.5256
            5   C8y C    26.5346  -17.7243
            6   C8y C    27.7461  -19.8324
            7   C1b C    22.8887  -19.8324
            8   N4x N    27.7461  -18.4289
            9   O5x O    26.5346  -16.3265
            10  S0  S    28.9574  -20.5256
            11  C1a C    21.6774  -20.5313
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    6   8 1
///
ENTRY       C07570                      Compound
NAME        Mirtazapine
FORMULA     C17H19N3
MASS        265.1579
REMARK      Same as: D00563
DBLINKS     CAS: 85650-52-8
            PubChem: 9773
            ChEBI: 6950
            NIKKAJI: J327.434I
ATOM        20
            1   C1y C    24.7039  -19.2471
            2   N1y N    26.1126  -19.2471
            3   C8y C    26.9579  -18.1906
            4   C8y C    26.6762  -16.7818
            5   C8y C    23.8587  -18.1906
            6   C1x C    25.4083  -16.2183
            7   C8y C    24.1405  -16.7818
            8   C8x C    22.5204  -18.6132
            9   C8x C    21.4639  -17.6270
            10  C8x C    21.7456  -16.2888
            11  C8x C    23.0840  -15.8662
            12  C8x C    27.6622  -15.8662
            13  C8x C    29.0005  -16.2888
            14  C8x C    29.3526  -17.6270
            15  N5x N    28.2961  -18.5427
            16  C1x C    26.8170  -20.4444
            17  C1x C    26.1126  -21.7122
            18  N1y N    24.7744  -21.7122
            19  C1x C    23.9996  -20.5149
            20  C1a C    24.0700  -22.9801
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 2
            6     1   2 1
            7     6   7 1
            8     5   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12    7  11 1
            13    4  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    3  15 2
            18    2  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22    1  19 1
            23   18  20 1
///
ENTRY       C07571                      Compound
NAME        Fluvoxamine
FORMULA     C15H21F3N2O2
MASS        318.1555
REMARK      Same as: D07984
COMMENT     selective serotonin reuptake inhibitor (SSRI)
DBLINKS     CAS: 54739-18-3
            PubChem: 9774
            ChEBI: 5138
            NIKKAJI: J11.936I
ATOM        22
            1   C8y C    23.5900  -14.4900
            2   C8x C    23.5900  -15.8900
            3   C8x C    24.7800  -16.5900
            4   C8y C    26.0400  -15.8900
            5   C8x C    26.0400  -14.4900
            6   C8x C    24.7800  -13.7900
            7   C1d C    22.4000  -13.7900
            8   X   F    21.1400  -13.0900
            9   X   F    23.0300  -12.5300
            10  X   F    21.7700  -15.0500
            11  C2c C    27.2300  -16.5900
            12  C1b C    28.4900  -15.8900
            13  N2b N    27.2300  -17.9900
            14  O2a O    28.4900  -18.6900
            15  C1b C    29.6800  -17.9900
            16  C1b C    30.8700  -18.6900
            17  N1a N    32.0600  -17.9900
            18  C1b C    29.6100  -16.5900
            19  C1b C    30.8700  -15.8900
            20  C1b C    32.0600  -16.5900
            21  O2a O    33.2500  -15.8900
            22  C1a C    34.4400  -16.5900
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     7   9 1
            10    7  10 1
            11    4  11 1
            12   11  12 1
            13   11  13 2
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
///
ENTRY       C07572                      Compound
NAME        Citalopram
FORMULA     C20H21FN2O
MASS        324.1638
REMARK      Same as: D07704
REACTION    R08343 R08344 R08346
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.4.3.4         1.14.14.1
DBLINKS     CAS: 59729-33-8
            PubChem: 9775
            ChEBI: 3723
            NIKKAJI: J18.081E
ATOM        24
            1   C1z C    25.2632  -17.7709
            2   C8y C    23.9256  -17.3325
            3   O2x O    26.0986  -16.6375
            4   C8y C    23.9313  -15.9248
            5   C8x C    22.7221  -18.0336
            6   C1x C    25.2749  -15.4924
            7   C8x C    22.7221  -15.2238
            8   C8x C    21.5012  -17.3268
            9   C8y C    21.5012  -15.9248
            10  C3b C    20.2861  -15.2238
            11  N3a N    19.0714  -14.5226
            12  C8y C    25.2632  -19.1736
            13  C8x C    24.0500  -19.8740
            14  C8x C    24.0500  -21.2767
            15  C8y C    25.2648  -21.9781
            16  C8x C    26.4780  -21.2777
            17  C8x C    26.4780  -19.8750
            18  X   F    25.2645  -23.3542
            19  C1b C    26.6659  -17.7709
            20  C1b C    27.3519  -18.9589
            21  C1b C    28.7558  -18.9589
            22  N1c N    29.4473  -20.1562
            23  C1a C    30.8598  -20.1562
            24  C1a C    28.7606  -21.3455
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 2
            9     9  10 1
            10    4   6 1
            11    8   9 1
            12   10  11 3
            13    1  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   12  17 1
            20   15  18 1
            21    1  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
///
ENTRY       C07573                      Compound
NAME        Prontosil;
            Sulfamidochrysoidine;
            Prontosil rubrum
FORMULA     C12H13N5O2S
MASS        291.079
REMARK      Same as: D08542
DBLINKS     CAS: 103-12-8
            PubChem: 9776
            ChEBI: 8464
            NIKKAJI: J8.625H
ATOM        20
            1   C8y C    25.6078  -23.4791
            2   N2b N    24.4417  -24.1904
            3   C8x C    25.6078  -22.1091
            4   C8x C    26.8029  -24.1613
            5   N2b N    23.2465  -23.5374
            6   C8x C    26.8029  -21.4269
            7   C8x C    27.9748  -23.4791
            8   C8y C    22.0863  -24.2544
            9   C8y C    27.9748  -22.1091
            10  C8y C    20.8621  -23.6015
            11  C8x C    22.1039  -25.6246
            12  S4a S    29.1583  -21.4269
            13  C8x C    19.7660  -24.3128
            14  N1a N    20.8271  -22.2256
            15  C8x C    20.9378  -26.3475
            16  N1a N    30.5049  -20.5232
            17  O3c O    28.4353  -19.9986
            18  O3c O    30.0153  -22.6920
            19  C8y C    19.7369  -25.6887
            20  N1a N    18.5708  -26.4059
BOND        21
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   10  13 2
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 2
            17   12  18 2
            18   13  19 1
            19   19  20 1
            20    7   9 1
            21   15  19 2
///
ENTRY       C07574                      Compound
NAME        Tartrazine
FORMULA     C16H9N4O9S2. 3Na
MASS        533.9504
DBLINKS     CAS: 1934-21-0
            PubChem: 9777
            ChEBI: 9405
            NIKKAJI: J3.689G
ATOM        34
            1   N1y N    -1.3448   -0.5897
            2   C8y C    -2.0448   -0.1828
            3   C5x C    -0.6655   -0.1207
            4   N2x N    -1.1310   -1.3690
            5   C8x C    -2.0448    0.6241
            6   C8x C    -2.7448   -0.5897
            7   C1y C    -0.0345   -0.6517
            8   O5x O    -0.6241    0.7034
            9   C2y C    -0.3207   -1.4069
            10  C8x C    -2.7448    1.0276
            11  C8x C    -3.4448   -0.1828
            12  N2b N     0.6862   -0.2241
            13  C6a C     0.1241   -2.0897
            14  C8y C    -3.4448    0.6241
            15  N2b N     1.3897   -0.6310
            16  O6a O    -0.2379   -2.8103
            17  O7a O     0.8517   -2.0621 #-
            18  S4a S    -4.1552    1.0276
            19  C8y C     2.0931   -0.2241
            20  O1d O    -3.7724    1.8655
            21  O1d O    -4.5483    0.0172
            22  O1d O    -5.0103    1.4103 #-
            23  C8x C     2.0931    0.5793
            24  C8x C     2.7931   -0.6310
            25  C8x C     2.7931    0.9862
            26  C8x C     3.4897   -0.2241
            27  C8y C     3.4897    0.5793
            28  S4a S     4.1966    0.9862
            29  O1d O     3.7310    1.7793
            30  O1d O     4.6724    0.3103
            31  O1d O     4.8759    1.4069 #-
            32  Z   Na   -6.3724    1.4448 #+
            33  Z   Na    1.5000   -2.6759 #+
            34  Z   Na    5.9035    1.2828 #+
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 2
            15   13  16 2
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 2
            23   19  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   28  30 2
            30   28  31 1
            31    7   9 1
            32   11  14 2
            33   26  27 1
///
ENTRY       C07575                      Compound
NAME        Phencyclidine
FORMULA     C17H25N
MASS        243.1987
DBLINKS     CAS: 77-10-1
            PubChem: 9778
            PDB-CCD: 1PC
            NIKKAJI: J4.441E
ATOM        18
            1   C1z C    32.0600  -17.1739
            2   C8y C    30.8542  -17.8789
            3   N1y N    33.2715  -17.8789
            4   C1x C    33.2715  -16.4633
            5   C1x C    30.8425  -16.4749
            6   C8x C    30.8542  -19.2769
            7   C8x C    29.6484  -17.1739
            8   C1x C    33.2715  -19.2769
            9   C1x C    34.4833  -17.1739
            10  C1x C    33.2658  -15.0595
            11  C1x C    30.8368  -15.0711
            12  C8x C    29.6484  -19.9759
            13  C8x C    28.4309  -17.8789
            14  C1x C    34.4833  -19.9700
            15  C1x C    35.6948  -17.8789
            16  C1x C    32.0483  -14.3721
            17  C8x C    28.4309  -19.2769
            18  C1x C    35.6948  -19.2769
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   14  18 1
            18   11  16 1
            19   13  17 2
            20   15  18 1
///
ENTRY       C07576                      Compound
NAME        Psilocybin;
            Psilocybine
FORMULA     C12H17N2O4P
MASS        284.0926
COMMENT     Source: Psilocybe semilanceata [TAX:181775]
REACTION    R08480
PATHWAY     map01063  Biosynthesis of alkaloids derived from shikimate pathway
DBLINKS     CAS: 520-52-5
            PubChem: 9779
            ChEBI: 8614
            NIKKAJI: J6.604D
ATOM        19
            1   C8y C    -0.0414    0.7207
            2   C8y C    -0.0517    1.5448
            3   C8y C     0.7345    0.4690
            4   C8y C    -0.7517    0.3000
            5   N4x N     0.7276    1.8000
            6   C8x C    -0.7690    1.9448
            7   C8x C     1.2172    1.1345
            8   C1b C     0.9897   -0.3172
            9   C8x C    -1.4690    0.7069
            10  O2b O    -0.7448   -0.5310
            11  C8x C    -1.4793    1.5310
            12  C1b C     1.8000   -0.4897
            13  P1b P    -1.4586   -0.9483
            14  N1c N     2.0517   -1.2793
            15  O1c O    -2.1793   -1.3586
            16  O1c O    -1.0517   -1.6621
            17  O1c O    -1.8793   -0.2241
            18  C1a C     2.8621   -1.4483
            19  C1a C     1.4966   -1.8931
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 2
            17   14  18 1
            18   14  19 1
            19    5   7 1
            20    9  11 1
///
ENTRY       C07577                      Compound
NAME        3,4-Methylenedioxymethamphetamine;
            N-Methyl-3,4-methylenedioxyamphetamine;
            MDMA
FORMULA     C11H15NO2
MASS        193.1103
COMMENT     serotonin transporter inhibitor [KO:K05037]
DBLINKS     CAS: 42542-10-9
            PubChem: 9780
            ChEBI: 1391
            NIKKAJI: J276.360E
ATOM        14
            1   C8y C    23.3802  -20.3477
            2   C8y C    23.3511  -21.7501
            3   C8x C    24.5854  -19.6097
            4   O2x O    22.0234  -19.9459
            5   C8x C    24.6667  -22.4356
            6   O2x O    22.0919  -22.2142
            7   C8y C    25.8106  -20.2738
            8   C1x C    21.2311  -21.1206
            9   C8x C    25.8578  -21.6859
            10  C1b C    27.0424  -19.6000
            11  C1c C    28.2549  -20.3000
            12  N1b N    29.4673  -19.6000
            13  C1a C    30.6797  -20.3000
            14  C1a C    28.2549  -21.6998
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6   8 1
            10    7   9 1
            11    7  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   11  14 1
///
ENTRY       C07578                      Compound
NAME        Cannabidiol
FORMULA     C21H30O2
MASS        314.2246
REMARK
DBLINKS     CAS: 13956-29-1
            PubChem: 9781
            LIPIDMAPS: LMPK13120001
            KNApSAcK: C00002641
            3DMET: B05249
            NIKKAJI: J10.356J
ATOM        23
            1   C1y C    -1.0931    0.5897
            2   C8y C    -0.3759    0.1793
            3   C1y C    -1.8069    0.1759
            4   C2x C    -1.0931    1.4172
            5   C8y C    -0.3759   -0.6483
            6   C8y C     0.3414    0.5931
            7   C1x C    -2.5241    0.5897
            8   C2c C    -1.8035   -0.6517
            9   C2y C    -1.8069    1.8345
            10  C8x C     0.3448   -1.0655
            11  O1a O    -0.3793   -1.4724
            12  C8x C     1.0621    0.1828
            13  O1a O     0.3414    1.4241
            14  C1x C    -2.5241    1.4172
            15  C1a C    -1.0897   -1.0690
            16  C2a C    -2.5241   -1.0724
            17  C1a C    -1.8035    2.6621
            18  C8y C     1.0621   -0.6483
            19  C1b C     1.7793   -1.0586
            20  C1b C     2.4966   -0.6414
            21  C1b C     3.2103   -1.0517
            22  C1b C     3.9241   -0.6379
            23  C1a C     4.6414   -1.0483
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    9  14 1
            24   12  18 1
///
ENTRY       C07580                      Compound
NAME        Cannabinol
FORMULA     C21H26O2
MASS        310.1933
REMARK
DBLINKS     CAS: 521-35-7
            PubChem: 9782
            LIPIDMAPS: LMPK13120002
            3DMET: B02128
            NIKKAJI: J6.613C
ATOM        23
            1   C8y C    -1.0310    0.5517
            2   C8y C    -0.3138    0.1448
            3   C8y C    -1.7448    0.1379
            4   C8x C    -1.0310    1.3828
            5   C8y C    -0.3103   -0.6897
            6   C8y C     0.4034    0.5586
            7   C1z C    -1.7414   -0.6931
            8   C8x C    -2.4621    0.5517
            9   C8y C    -1.7448    1.8000
            10  O2x O    -1.0276   -1.1035
            11  C8x C     0.4069   -1.1000
            12  C8x C     1.1241    0.1448
            13  O1a O     0.4034    1.3862
            14  C1a C    -1.7483   -1.5172
            15  C1a C    -2.4621   -0.2724
            16  C8x C    -2.4621    1.3828
            17  C1a C    -1.7414    2.6276
            18  C8y C     1.1241   -0.6828
            19  C1b C     1.8414   -1.0931
            20  C1b C     2.5586   -0.6759
            21  C1b C     3.2724   -1.0897
            22  C1b C     3.9862   -0.6724
            23  C1a C     4.7034   -1.0828
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   11  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    7  10 1
            24    9  16 1
            25   12  18 1
///
ENTRY       C07581                      Compound
NAME        Pteridine
FORMULA     C6H4N4
MASS        132.0436
DBLINKS     CAS: 91-18-9
            PubChem: 9783
            ChEBI: 27601
            NIKKAJI: J100.476J
ATOM        10
            1   C8y C    -0.0069   -0.4103
            2   C8y C     0.0069    0.4172
            3   C8x C    -0.7241   -0.8207
            4   N5x N     0.7034   -0.8379
            5   N5x N    -0.7069    0.8379
            6   N5x N     0.7310    0.8172
            7   N5x N    -1.4379   -0.3966
            8   C8x C     1.4276   -0.4310
            9   C8x C    -1.4310    0.4310
            10  C8x C     1.4414    0.3931
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7   9 1
            11    8  10 1
///
ENTRY       C07582                      Compound
NAME        Pteroic acid
FORMULA     C14H12N6O3
MASS        312.0971
DBLINKS     CAS: 119-24-4
            PubChem: 9784
            ChEBI: 27623
            PDB-CCD: PT1
            NIKKAJI: J10.073K
ATOM        23
            1   C8y C    -2.0000   -0.2793
            2   C8y C    -2.0035   -1.1069
            3   N5x N    -1.2793    0.1345
            4   C8y C    -2.7138    0.1379
            5   N5x N    -1.2862   -1.5241
            6   N5x N    -2.7138   -1.5207
            7   C8y C    -0.5621   -0.2862
            8   N5x N    -3.4345   -0.2793
            9   O1a O    -2.7103    0.9655
            10  C8x C    -0.5655   -1.1138
            11  C8y C    -3.4345   -1.1069
            12  C1b C     0.1586    0.1276
            13  N1a N    -4.1517   -1.5207
            14  N1b N     0.8724   -0.2931
            15  C8y C     1.5931    0.1207
            16  C8x C     2.3069   -0.3000
            17  C8x C     1.5931    0.9517
            18  C8x C     3.0241    0.1138
            19  C8x C     2.3138    1.3586
            20  C8y C     3.0276    0.9448
            21  C6a C     3.7483    1.3552
            22  O6a O     4.4655    0.9379
            23  O6a O     3.7517    2.1828
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23    7  10 1
            24    8  11 1
            25   19  20 1
///
ENTRY       C07583            Obsolete  Compound
NAME        Transferred to D00564
///
ENTRY       C07584                      Compound
NAME        Phenindione;
            2-Phenyl-1,3-indandione
FORMULA     C15H10O2
MASS        222.0681
REMARK      Same as: D08354
DBLINKS     CAS: 83-12-5
            PubChem: 9786
            ChEBI: 8066
            NIKKAJI: J166.097G
ATOM        17
            1   C1y C     0.2034   -0.0034
            2   C8y C     1.0310   -0.0103
            3   C5x C    -0.2897   -0.6690
            4   C5x C    -0.2759    0.6724
            5   C8x C     1.4345   -0.7379
            6   C8x C     1.4517    0.7000
            7   C8y C    -1.0759   -0.4000
            8   O5x O    -0.0448   -1.4586
            9   C8y C    -1.0655    0.4276
            10  O5x O    -0.0103    1.4586
            11  C8x C     2.2655   -0.7448
            12  C8x C     2.2793    0.6897
            13  C8x C    -1.7966   -0.8069
            14  C8x C    -1.7793    0.8483
            15  C8x C     2.6862   -0.0310
            16  C8x C    -2.5103   -0.3862
            17  C8x C    -2.5035    0.4448
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   11  15 2
            15   13  16 2
            16   14  17 2
            17    7   9 2
            18   12  15 1
            19   16  17 1
///
ENTRY       C07585                      Compound
NAME        N-Acetylisoniazid;
            (N)1-Acetylisoniazid
FORMULA     C8H9N3O2
MASS        179.0695
REACTION    R08248 R08249
PATHWAY     ko00983  Drug metabolism - other enzymes
ENZYME      2.3.1.5         3.5.1.-
DBLINKS     CAS: 1078-38-2
            PubChem: 9787
            ChEBI: 7207
            NIKKAJI: J12.173H
ATOM        13
            1   C8y C    23.1881  -16.8524
            2   C5a C    24.3309  -17.5521
            3   C8x C    21.8821  -17.5171
            4   C8x C    23.1531  -15.4474
            5   N1b N    25.5378  -16.8583
            6   O5a O    24.3309  -18.9514
            7   C8x C    20.6869  -16.7824
            8   C8x C    21.9579  -14.7184
            9   N1b N    26.7505  -17.5521
            10  N5x N    20.7276  -15.3890
            11  C5a C    27.9690  -16.8583
            12  C1a C    29.1817  -17.5521
            13  O5a O    27.9690  -15.4531
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   11  12 1
            12   11  13 2
            13    8  10 1
///
ENTRY       C07586                      Compound
NAME        Fenofibrate
FORMULA     C20H21ClO4
MASS        360.1128
REMARK      Same as: D00565
DBLINKS     CAS: 49562-28-9
            PubChem: 9788
            ChEBI: 5001
            NIKKAJI: J10.021H
ATOM        25
            1   C8y C    29.4484  -16.2909
            2   C5a C    28.2595  -16.9903
            3   C8x C    30.7072  -16.9903
            4   C8x C    29.4484  -14.8923
            5   C8y C    27.0707  -16.2909
            6   O5a O    28.2595  -18.3889
            7   C8x C    31.8960  -16.2909
            8   C8x C    30.7072  -14.1930
            9   C8x C    25.8119  -16.9903
            10  C8x C    27.0707  -14.8923
            11  C8y C    31.8960  -14.8923
            12  C8x C    24.6230  -16.2909
            13  C8x C    25.8119  -14.1930
            14  O2a O    33.0849  -14.1930
            15  C8y C    24.6230  -14.8923
            16  C1d C    34.3437  -14.8923
            17  X   Cl   23.4342  -14.1930
            18  C7a C    35.5325  -14.1930
            19  O7a O    36.7214  -14.8923
            20  O6a O    35.5325  -12.7943
            21  C1c C    37.9802  -14.1930
            22  C1a C    39.1690  -14.8923
            23  C1a C    37.9802  -12.7943
            24  C1a C    33.6444  -16.1035
            25  C1a C    35.0430  -16.1035
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 1
            21   21  22 1
            22   21  23 1
            23    8  11 1
            24   13  15 1
            25   16  24 1
            26   16  25 1
///
ENTRY       C07587            Obsolete  Compound
NAME        Transferred to D00566
///
ENTRY       C07588                      Compound
NAME        Salicyluric acid;
            Salicylurate;
            N-(2-Hydroxybenzoyl)-glycine
FORMULA     C9H9NO4
MASS        195.0532
DBLINKS     CAS: 487-54-7
            PubChem: 9790
            ChEBI: 9008
            NIKKAJI: J54.010B
ATOM        14
            1   C8y C    -0.5207   -0.5862
            2   C5a C    -0.5138    0.2379
            3   C8y C     0.1966   -0.9966
            4   C8x C    -1.2345   -1.0069
            5   N1b N     0.2034    0.6448
            6   O5a O    -1.2276    0.6586
            7   C8x C     0.2069   -1.8276
            8   O1a O     0.9103   -0.5793
            9   C8x C    -1.2345   -1.8379
            10  C1b C     0.2103    1.4724
            11  C8x C    -0.5103   -2.2483
            12  C6a C     0.9310    1.8862
            13  O6a O     1.6448    1.4655
            14  O6a O     0.9379    2.7138
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11   10  12 1
            12   12  13 1
            13   12  14 2
            14    9  11 2
///
ENTRY       C07589                      Compound
NAME        Celecoxib
FORMULA     C17H14F3N3O2S
MASS        381.0759
REMARK      Same as: D00567
DBLINKS     CAS: 169590-42-5
            PubChem: 9791
            ChEBI: 41423
            PDB-CCD: CEL
            NIKKAJI: J833.239H
ATOM        26
            1   C8y C    23.9550  -17.9615
            2   C1d C    25.3545  -17.9615
            3   N5x N    23.0687  -16.8419
            4   N4y N    21.7625  -17.2618
            5   C8y C    21.7625  -18.6613
            6   C8x C    23.0687  -19.0811
            7   X   F    25.3545  -19.3610
            8   X   F    26.7540  -17.9615
            9   X   F    25.3545  -16.5620
            10  C8y C    18.1237  -15.1625
            11  C8x C    18.1237  -16.5620
            12  C8x C    19.3366  -17.2618
            13  C8y C    20.5496  -16.5620
            14  C8x C    20.5496  -15.1625
            15  C8x C    19.3366  -14.4628
            16  C8x C    18.1237  -19.3610
            17  C8y C    18.1237  -20.7606
            18  C8x C    19.3366  -21.4603
            19  C8x C    20.5496  -20.7606
            20  C8y C    20.5496  -19.3610
            21  C8x C    19.3366  -18.6613
            22  C1a C    16.9109  -21.4603
            23  S4a S    16.9109  -14.4628
            24  O3c O    17.6106  -13.2498
            25  O3c O    16.2111  -15.6756
            26  N1a N    15.6979  -13.7630
BOND        28
            1     1   2 1
            2     1   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     2   8 1
            9     2   9 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   10  15 1
            16   13   4 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   16  21 1
            23   20   5 1
            24   17  22 1
            25   10  23 1
            26   23  24 2
            27   23  25 2
            28   23  26 1
///
ENTRY       C07590                      Compound
NAME        Rofecoxib
FORMULA     C17H14O4S
MASS        314.0613
REMARK      Same as: D00568
DBLINKS     CAS: 162011-90-7
            PubChem: 9792
            ChEBI: 8887
            NIKKAJI: J1.041.252H
ATOM        22
            1   O7x O    29.9147  -19.5829
            2   C1x C    29.0770  -18.4195
            3   C2y C    27.7739  -18.8384
            4   C2y C    27.7739  -20.2810
            5   C7x C    29.0770  -20.6999
            6   O6a O    29.5424  -22.0030
            7   C8x C    24.1439  -20.9791
            8   C8x C    24.1439  -22.3753
            9   C8x C    25.3539  -23.0734
            10  C8x C    26.5638  -22.3753
            11  C8y C    26.5638  -20.9791
            12  C8x C    25.3539  -20.2810
            13  C8y C    24.1439  -16.7441
            14  C8x C    24.1439  -18.1403
            15  C8x C    25.3539  -18.8384
            16  C8y C    26.5638  -18.1403
            17  C8x C    26.5638  -16.7441
            18  C8x C    25.3539  -16.0460
            19  S4a S    22.9338  -16.0460
            20  O3c O    23.6319  -14.8359
            21  O3c O    22.1892  -17.2560
            22  C1a C    21.6772  -15.3479
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   11   4 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16   3 1
            21   13  19 1
            22   19  20 2
            23   19  21 2
            24   19  22 1
///
ENTRY       C07591                      Compound
NAME        Phenacetin;
            Acetophenetidin
FORMULA     C10H13NO2
MASS        179.0946
REMARK      Same as: D00569
DBLINKS     CAS: 62-44-2
            PubChem: 9793
            ChEBI: 8050
            PDB-CCD: N4E
            NIKKAJI: J2.348E
ATOM        13
            1   C8y C    25.7820  -18.4927
            2   C8x C    25.7820  -19.8967
            3   C8x C    24.5704  -17.7937
            4   N1b N    26.9995  -17.7996
            5   C8x C    24.5704  -20.5957
            6   C8x C    23.3587  -18.4927
            7   C5a C    28.2112  -18.4927
            8   C8y C    23.3587  -19.8967
            9   C1a C    29.4169  -17.7996
            10  O5a O    28.2112  -19.8967
            11  O2a O    22.1412  -20.6014
            12  C1b C    20.9296  -19.8967
            13  C1a C    19.7238  -20.6014
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13    6   8 2
///
ENTRY       C07592                      Compound
NAME        Colchicine
FORMULA     C22H25NO6
MASS        399.1682
REMARK      Same as: D00570
REACTION    R08453
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 64-86-8
            PubChem: 9794
            ChEBI: 27882
            KNApSAcK: C00002327
            PDB-CCD: LOC
            3DMET: B02129
            NIKKAJI: J9.267C
ATOM        29
            1   C1x C    24.2478  -17.8139
            2   C8y C    23.4047  -16.6897
            3   C8y C    23.7560  -15.3547
            4   C1x C    25.6531  -17.8139
            5   C2y C    26.2855  -15.4249
            6   C1y C    26.5665  -16.7599
            7   C8y C    22.7021  -14.3710
            8   C8y C    21.3671  -14.7926
            9   C8y C    21.0158  -16.1276
            10  C8x C    22.0698  -17.1113
            11  O2a O    22.9832  -12.9657
            12  O2a O    20.3835  -13.8089
            13  O2a O    19.6808  -16.5491
            14  C2y C    25.0496  -14.7559
            15  C2x C    24.7816  -13.3324
            16  C2x C    25.7262  -12.3959
            17  C2y C    27.1396  -12.3717
            18  C5x C    27.9507  -13.5299
            19  C2x C    27.5622  -14.8377
            20  C1a C    18.6442  -15.6002
            21  C1a C    20.7471  -12.4515
            22  C1a C    24.3143  -12.5154
            23  O5x O    29.3587  -13.5119
            24  O2a O    27.7928  -11.1651
            25  C1a C    29.1664  -11.1969
            26  N1b N    27.9270  -17.1121
            27  C5a C    29.1062  -16.3876
            28  C1a C    30.3329  -17.0467
            29  O5a O    29.1333  -14.9844
BOND        31
            1     1   4 1
            2     2   3 1
            3     4   6 1
            4     1   2 1
            5     5   6 1
            6     3   7 2
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    2  10 2
            11    7  11 1
            12    8  12 1
            13    9  13 1
            14   16  17 2
            15   17  18 1
            16   15  16 1
            17    5  19 2
            18   14  15 2
            19   18  19 1
            20    3  14 1
            21   14   5 1
            22   13  20 1
            23   12  21 1
            24   11  22 1
            25   18  23 2
            26   17  24 1
            27   24  25 1
            28    6  26 1 #Up
            29   26  27 1
            30   27  28 1
            31   27  29 2
///
ENTRY       C07593                      Compound
NAME        Rotenone
FORMULA     C23H22O6
MASS        394.1416
REMARK
REACTION    R07744
PATHWAY     ko00943  Isoflavonoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01110  Biosynthesis of secondary metabolites
            ko05012  Parkinson's disease
DBLINKS     CAS: 83-79-4
            PubChem: 9795
            ChEBI: 28201
            KNApSAcK: C00002568
            3DMET: B02130
            NIKKAJI: J108.000H
ATOM        29
            1   C8y C    26.3900  -40.6700
            2   C8y C    26.3900  -42.0700
            3   C5x C    27.6024  -42.7700
            4   C1y C    28.8149  -42.0700
            5   C1y C    28.8149  -40.6700
            6   O2x O    27.6024  -39.9700
            7   C8y C    25.1776  -39.9700
            8   C8y C    23.9651  -40.6700
            9   C8x C    23.9651  -42.0700
            10  C8x C    25.1776  -42.7700
            11  C8y C    30.0273  -42.7700
            12  C8y C    31.2397  -42.0700
            13  O2x O    31.2397  -40.6700
            14  C1x C    30.0273  -39.9700
            15  C8x C    30.0273  -44.1700
            16  C8y C    31.2397  -44.8700
            17  C8y C    32.4522  -44.1700
            18  C8x C    32.4522  -42.7700
            19  O2a O    33.6853  -44.8822
            20  C1a C    34.8915  -44.1860
            21  O2a O    31.2397  -46.2699
            22  C1a C    32.4374  -46.9614
            23  O5x O    27.6024  -44.1698
            24  C1x C    24.8865  -38.6006
            25  C1y C    23.4941  -38.4542
            26  O2x O    22.9247  -39.7332
            27  C2c C    22.7902  -37.2353
            28  C2a C    21.4200  -37.2356
            29  C1a C    23.4950  -36.0135
BOND        33
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    2  10 1
            12    4  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16    5  14 1
            17   11  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   12  18 1
            22   17  19 1
            23   19  20 1
            24   16  21 1
            25   21  22 1
            26    3  23 2
            27    7  24 1
            28   24  25 1
            29   25  26 1
            30    8  26 1
            31   25  27 1 #Up
            32   27  28 2
            33   27  29 1
///
ENTRY       C07594                      Compound
NAME        Pyrethrin I
FORMULA     C21H28O3
MASS        328.2038
REMARK      Same as: D08452
COMMENT     Source: Tanacetum cinerariifolium [TAX:118510]
DBLINKS     CAS: 121-21-1
            PubChem: 9796
            ChEBI: 27815
            KNApSAcK: C00003056
            3DMET: B02131
            NIKKAJI: J108.004K
ATOM        24
            1   C1y C    21.3350  -20.1498
            2   C1y C    22.7390  -20.1381
            3   C1z C    22.0311  -18.9213
            4   C2b C    20.1240  -19.4477
            5   C7a C    23.9500  -19.4420
            6   C1a C    21.3233  -17.7103
            7   C1a C    22.7273  -17.7103
            8   C2c C    18.9130  -20.1440
            9   O7a O    25.1551  -20.1381
            10  O6a O    23.9500  -18.0379
            11  C1a C    18.9072  -21.5481
            12  C1a C    17.7079  -19.4477
            13  C1y C    26.3720  -19.4420
            14  C2y C    27.7701  -19.4420
            15  C1x C    25.9390  -18.1081
            16  C2y C    28.2088  -18.1081
            17  C1a C    28.5950  -20.5710
            18  C5x C    27.0739  -17.2833
            19  C1b C    29.4141  -17.4061
            20  O5x O    27.0739  -15.8850
            21  C2b C    30.6191  -18.1022
            22  C2b C    31.8301  -17.4061
            23  C2b C    31.8327  -16.0065
            24  C2a C    33.0462  -15.3089
BOND        25
            1     2   5 1 #Down
            2     3   6 1
            3     3   7 1
            4     4   8 2
            5     5   9 1
            6     5  10 2
            7     8  11 1
            8     8  12 1
            9    13   9 1 #Up
            10   13  14 1
            11   13  15 1
            12   14  16 2
            13   14  17 1
            14   15  18 1
            15   16  19 1
            16   18  20 2
            17   19  21 1
            18   21  22 2
            19    2   3 1
            20   16  18 1
            21    1   2 1
            22    1   3 1
            23    1   4 1 #Up
            24   22  23 1
            25   23  24 2
///
ENTRY       C07595            Obsolete  Compound
NAME        Transferred to D00571
///
ENTRY       C07596                      Compound
NAME        HLo7
FORMULA     C15H17N5O4. 2I
MASS        584.937
DBLINKS     CAS: 120103-35-7
            PubChem: 9798
            NIKKAJI: J400.183D
ATOM        26
            1   N5y N    -1.7379    0.4069 #+
            2   C8y C    -2.4552    0.8207
            3   C8x C    -1.7379   -0.4241
            4   C1b C    -1.0207    0.8207
            5   C8x C    -3.1759    0.4069
            6   C2b C    -2.4552    1.6517
            7   C8x C    -2.4552   -0.8379
            8   O2a O    -0.3069    0.4034
            9   C8y C    -3.1759   -0.4241
            10  N2b N    -1.7345    2.0621
            11  C1b C     0.4138    0.8207
            12  C2b C    -3.8931   -0.8379
            13  O1b O    -1.0172    1.6483
            14  N5y N     1.1310    0.4034 #+
            15  N2b N    -4.6138   -0.4241
            16  C8x C     1.1276   -0.4241
            17  C8x C     1.8483    0.8207
            18  O1b O    -5.3310   -0.8379
            19  C8x C     1.8448   -0.8379
            20  C8x C     2.5655    0.4034
            21  C8y C     2.5655   -0.4241
            22  C5a C     3.2828   -0.8379
            23  N1a N     4.0034   -0.4241
            24  O5a O     3.2828   -1.6655
            25  X   I     6.5207   -0.3862 #-
            26  X   I     6.5207   -1.8862 #-
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 2
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24    7   9 1
            25   20  21 1
///
ENTRY       C07597                      Compound
NAME        Ferroxamine;
            Ferrioxamine;
            Desferal-iron(III)
FORMULA     C25H45FeN6O8
MASS        613.2648
DBLINKS     CAS: 14836-73-8
            PubChem: 9799
ATOM        40
            1   O2a O    23.2400  -23.0300
            2   Z   Fe   25.5500  -24.0800
            3   O5a O    25.0600  -21.7000
            4   C5a C    23.9400  -20.8600
            5   N1c N    22.8200  -21.7000
            6   C1a C    23.9400  -19.4600
            7   O2a O    28.4900  -23.0300
            8   O5a O    26.6700  -21.7000
            9   C5a C    27.7900  -20.8600
            10  N1c N    28.9100  -21.7000
            11  O5a O    24.4201  -26.2599
            12  C5a C    25.0556  -27.5774
            13  N1c N    26.4384  -27.4984
            14  O2a O    26.6574  -26.1856
            15  C1b C    28.1586  -27.9277
            16  C5a C    30.3649  -19.7601
            17  C1b C    29.2449  -18.9201
            18  C1b C    27.9575  -19.4701
            19  O5a O    31.6724  -19.2018
            20  N1b N    30.5699  -21.7801
            21  C1b C    29.5103  -26.9430
            22  C1b C    29.9462  -25.4702
            23  C1b C    31.3273  -25.1793
            24  C1b C    31.8297  -23.5783
            25  C1b C    29.9059  -20.7160
            26  C1b C    31.2560  -21.0864
            27  C1b C    32.2518  -20.1024
            28  C1b C    33.6019  -20.4729
            29  C1b C    34.6134  -19.4740
            30  C1b C    21.4870  -21.2720
            31  C1b C    20.4475  -22.2145
            32  C1b C    20.7380  -23.5579
            33  C1b C    19.6748  -24.5214
            34  C1b C    19.4757  -25.7984
            35  C1b C    23.8476  -28.2800
            36  C1b C    22.6351  -27.5800
            37  C5a C    21.4227  -28.2800
            38  N1b N    20.6303  -26.8100
            39  O5a O    20.8627  -29.4700
            40  N1a N    35.9288  -19.8352
BOND        41
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     1   5 1
            5     4   6 1
            6     7   2 1
            7     8   9 2
            8     9  10 1
            9     7  10 1
            10   11  12 2
            11   12  13 1
            12   13  14 1
            13    2  14 1
            14   13  15 1
            15   16  17 1
            16   17  18 1
            17    9  18 1
            18   16  19 2
            19   15  21 1
            20   21  22 1
            21   22  23 1
            22   23  24 1
            23   20  24 1
            24   10  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29    5  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   12  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   37  39 2
            39   38  34 1
            40   29  40 1
            41   16  20 1
///
ENTRY       C07598                      Compound
NAME        Succimer;
            meso-2,3-Dimercaptosuccinic acid
FORMULA     C4H6O4S2
MASS        181.9708
REMARK      Same as: D00572
DBLINKS     CAS: 304-55-2
            PubChem: 9800
            NIKKAJI: J193.712J
ATOM        10
            1   C1c C    26.8515  -16.3797
            2   C1c C    25.6485  -17.0803
            3   C6a C    28.0659  -17.0744
            4   S1a S    26.8515  -14.9783
            5   C6a C    24.4341  -16.3856
            6   S1a S    25.6485  -18.4817
            7   O6a O    29.2805  -16.3739
            8   O6a O    28.0718  -18.4758
            9   O6a O    23.2195  -17.0861
            10  O6a O    24.4282  -14.9842
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     5   9 1
            9     5  10 2
///
ENTRY       C07599                      Compound
NAME        Alloxanthine;
            Oxipurinol;
            Oxypurinol
FORMULA     C5H4N4O2
MASS        152.0334
REMARK      Same as: D02365
DBLINKS     CAS: 2465-59-0
            PubChem: 9801
            ChEBI: 28315
            NIKKAJI: J9.510I
ATOM        11
            1   C8y C    24.3932  -18.4007
            2   C8y C    24.3290  -16.9968
            3   N5x N    25.5398  -19.0966
            4   N4x N    22.9896  -18.8276
            5   C8y C    25.5398  -16.3007
            6   C8x C    22.9954  -16.5580
            7   C8y C    26.7505  -18.4007
            8   N5x N    22.1707  -17.6928
            9   N5x N    26.7505  -16.9968
            10  O1a O    25.5398  -14.9028
            11  O1a O    27.9613  -19.0966
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    6   8 2
            12    7   9 1
///
ENTRY       C07600                      Compound
NAME        Allicin;
            2-Propene-1-sulfinothioic acid S-2-propenyl ester
FORMULA     C6H10OS2
MASS        162.0173
DBLINKS     CAS: 539-86-6
            PubChem: 9802
            ChEBI: 28411
            KNApSAcK: C00001242
            NIKKAJI: J71.032F
ATOM        9
            1   S4a S    -0.3172   -0.0897
            2   S3a S     0.3966    0.3241
            3   C1b C    -1.0345    0.3207
            4   O3c O    -0.3207   -0.9207
            5   C1b C     1.1138   -0.0897
            6   C2b C    -1.7483   -0.0966
            7   C2b C     1.8310    0.3241
            8   C2a C    -2.4655    0.3172
            9   C2a C     2.5448   -0.0897
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
///
ENTRY       C07601                      Compound
NAME        Ginkgolide A
FORMULA     C20H24O9
MASS        408.142
REMARK
REACTION    R08402
PATHWAY     map01062  Biosynthesis of terpenoids and steroids
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 15291-75-5
            PubChem: 9803
            LIPIDMAPS: LMPR0104540001
            KNApSAcK: C00003429
            3DMET: B05250
            NIKKAJI: J37.103C
ATOM        29
            1   C1z C    -0.0379   -0.3207
            2   C1z C    -0.7000   -0.8034
            3   C1z C     0.5069    0.2828
            4   C1y C     0.3690   -1.0276
            5   C1x C    -0.2862    0.4724
            6   C1z C    -1.3724   -0.3172
            7   O2x O     0.5586   -0.3345
            8   C7x C    -0.6966   -1.6276
            9   C1y C     1.3276    0.2828
            10  C1y C     1.2552   -0.0483
            11  C1y C     0.2517    1.0621
            12  C1x C     1.1690   -0.8621
            13  O7x O     0.0310   -1.7828
            14  C1y C    -1.1172    0.4724
            15  C1y C    -2.2034   -0.3172
            16  O1a O    -1.5897   -1.1138
            17  O6a O    -1.3379   -2.1483
            18  O7x O     1.5793    1.0655
            19  C1d C     2.0483    0.1690
            20  C7x C     0.9172    1.5448
            21  O1a O     0.2483    1.8897
            22  O7x O    -1.7897    0.9621
            23  C7x C    -2.4655    0.4724
            24  C1a C    -2.4241   -1.1138
            25  C1a C     2.4931   -0.5241
            26  C1a C     2.7483    0.6069
            27  C1a C     2.8586   -0.0414
            28  O6a O     0.9172    2.3724
            29  O6a O    -3.2483    0.7241
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 1
            13    5  14 1
            14    6  15 1
            15    6  16 1 #Down
            16    8  17 2
            17    9  18 1
            18   10  19 1 #Down
            19   11  20 1
            20   11  21 1 #Up
            21   14  22 1
            22   15  23 1
            23   15  24 1 #Down
            24   19  25 1
            25   19  26 1
            26   19  27 1
            27   20  28 2
            28   23  29 2
            29    6  14 1
            30    9   7 1 #Up
            31    8  13 1
            32   10  12 1
            33   18  20 1
            34   22  23 1
///
ENTRY       C07602                      Compound
NAME        Ginkgolide B
FORMULA     C20H24O10
MASS        424.1369
REMARK
DBLINKS     CAS: 15291-77-7
            PubChem: 9804
            LIPIDMAPS: LMPR0104540002
            3DMET: B05251
            NIKKAJI: J39.135B
ATOM        30
            1   C1z C    -0.0241   -0.3172
            2   C1z C    -0.6862   -0.8000
            3   C1z C     0.5207    0.2862
            4   C1y C     0.3828   -1.0276
            5   C1y C    -0.2724    0.4759
            6   C1z C    -1.3586   -0.3138
            7   O2x O     0.5759   -0.3310
            8   C7x C    -0.6828   -1.6241
            9   C1y C     1.3414    0.2862
            10  C1y C     1.2690   -0.0448
            11  C1y C     0.2690    1.0655
            12  C1x C     1.1828   -0.8586
            13  O7x O     0.0448   -1.7793
            14  C1y C    -1.1035    0.4759
            15  O1a O    -0.4414   -0.0897
            16  C1y C    -2.1862   -0.3138
            17  O1a O    -1.5759   -1.1103
            18  O6a O    -1.3241   -2.1448
            19  O7x O     1.5966    1.0690
            20  C1d C     2.0621    0.1724
            21  C7x C     0.9310    1.5483
            22  O1a O     0.2621    1.8931
            23  O7x O    -1.7759    0.9655
            24  C7x C    -2.4483    0.4759
            25  C1a C    -2.4069   -1.1103
            26  C1a C     2.5103   -0.5207
            27  C1a C     2.7621    0.6103
            28  C1a C     2.8724   -0.0379
            29  O6a O     0.9310    2.3759
            30  O6a O    -3.2345    0.7276
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 1
            13    5  14 1
            14    5  15 1 #Down
            15    6  16 1
            16    6  17 1 #Down
            17    8  18 2
            18    9  19 1
            19   10  20 1 #Down
            20   11  21 1
            21   11  22 1 #Up
            22   14  23 1
            23   16  24 1
            24   16  25 1 #Down
            25   20  26 1
            26   20  27 1
            27   20  28 1
            28   21  29 2
            29   24  30 2
            30    6  14 1
            31    9   7 1 #Up
            32    8  13 1
            33   10  12 1
            34   19  21 1
            35   23  24 1
///
ENTRY       C07603                      Compound
NAME        Ginkgolide C;
            BN 52022
FORMULA     C20H24O11
MASS        440.1319
REMARK
DBLINKS     CAS: 15291-76-6
            PubChem: 9805
            LIPIDMAPS: LMPR0104540003
            3DMET: B05252
            NIKKAJI: J39.136K
ATOM        31
            1   C1z C    -0.0862   -0.2862
            2   C1z C     0.4621    0.3172
            3   C1z C    -0.7448   -0.7690
            4   C1y C     0.3207   -0.9931
            5   C1y C    -0.3345    0.5069
            6   C1y C     1.2828    0.3172
            7   C1y C     1.2103   -0.0138
            8   C1y C     0.2069    1.1000
            9   C1z C    -1.4172   -0.2828
            10  O2x O     0.5138   -0.2966
            11  C7x C    -0.7448   -1.5931
            12  C1y C     1.1207   -0.8241
            13  O7x O    -0.0172   -1.7448
            14  C1y C    -1.1621    0.5069
            15  O1a O    -0.5862   -0.0172
            16  O7x O     1.5345    1.1000
            17  C1d C     2.0000    0.2069
            18  C7x C     0.8690    1.5828
            19  O1a O     0.2000    1.9276
            20  C1y C    -2.2483   -0.2828
            21  O1a O    -1.6379   -1.0759
            22  O6a O    -1.3828   -2.1138
            23  O1a O     1.9207   -1.0138
            24  O7x O    -1.8379    0.9966
            25  C1a C     2.4483   -0.4862
            26  C1a C     2.7034    0.6414
            27  C1a C     2.8103   -0.0034
            28  O6a O     0.8690    2.4069
            29  C7x C    -2.5103    0.5069
            30  C1a C    -2.4690   -1.0759
            31  O6a O    -3.2966    0.7586
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    3  11 1
            11    4  12 1
            12    4  13 1
            13    5  14 1
            14    5  15 1 #Down
            15    6  16 1
            16    7  17 1 #Down
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1
            20    9  21 1 #Down
            21   11  22 2
            22   12  23 1 #Up
            23   14  24 1
            24   17  25 1
            25   17  26 1
            26   17  27 1
            27   18  28 2
            28   20  29 1
            29   20  30 1 #Down
            30   29  31 2
            31    6  10 1 #Up
            32    7  12 1
            33    9  14 1
            34   11  13 1
            35   16  18 1
            36   24  29 1
///
ENTRY       C07604                      Compound
NAME        Ginkgolide J;
            BN 52024
FORMULA     C20H24O10
MASS        424.1369
REMARK
DBLINKS     CAS: 107438-79-9
            PubChem: 9806
            LIPIDMAPS: LMPR0104540004
            3DMET: B05253
            NIKKAJI: J881.923H
ATOM        30
            1   C1z C    -0.1034   -0.2862
            2   C1z C    -0.7586   -0.7621
            3   C1z C     0.4379    0.3172
            4   C1y C     0.3000   -0.9897
            5   C1x C    -0.3517    0.5034
            6   C1z C    -1.4310   -0.2828
            7   O2x O     0.4897   -0.3000
            8   C7x C    -0.7586   -1.5862
            9   C1y C     1.2552    0.3172
            10  C1y C     1.1828   -0.0138
            11  C1y C     0.1828    1.0931
            12  C1y C     1.0966   -0.8207
            13  O7x O    -0.0345   -1.7379
            14  C1y C    -1.1759    0.5034
            15  C1y C    -2.2586   -0.2828
            16  O1a O    -1.6448   -1.0724
            17  O6a O    -1.3966   -2.1000
            18  O7x O     1.5103    1.0966
            19  C1d C     1.9690    0.2069
            20  C7x C     0.8483    1.5724
            21  O1a O     0.1793    1.9172
            22  O1a O     1.8897   -1.0103
            23  O7x O    -1.8448    0.9931
            24  C7x C    -2.5138    0.5034
            25  C1a C    -2.4759   -1.0724
            26  C1a C     2.4172   -0.4828
            27  C1a C     2.6655    0.6379
            28  C1a C     2.7759   -0.0069
            29  O6a O     0.8483    2.3931
            30  O6a O    -3.2966    0.7552
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1
            8     3   9 1
            9     3  10 1
            10    3  11 1
            11    4  12 1
            12    4  13 1
            13    5  14 1
            14    6  15 1
            15    6  16 1 #Down
            16    8  17 2
            17    9  18 1
            18   10  19 1 #Down
            19   11  20 1
            20   11  21 1 #Up
            21   12  22 1 #Up
            22   14  23 1
            23   15  24 1
            24   15  25 1 #Down
            25   19  26 1
            26   19  27 1
            27   19  28 1
            28   20  29 2
            29   24  30 2
            30    6  14 1
            31    9   7 1 #Up
            32    8  13 1
            33   10  12 1
            34   18  20 1
            35   23  24 1
///
ENTRY       C07605                      Compound
NAME        Bilobalide
FORMULA     C15H18O8
MASS        326.1002
DBLINKS     CAS: 33570-04-6
            PubChem: 9807
            ChEBI: 3103
            KNApSAcK: C00011512
            NIKKAJI: J17.976K
ATOM        23
            1   C1z C    -0.0379    0.2172
            2   C1z C    -0.7586   -0.2103
            3   C1z C     0.6034   -0.2103
            4   C1y C     0.7897    0.2724
            5   C1y C    -0.3379    1.0759
            6   C1y C    -0.4966   -1.0035
            7   C7x C    -0.7966   -0.6241
            8   C1x C    -1.5655    0.0138
            9   C1x C     0.3414   -1.0035
            10  C1d C     1.4069    0.0138
            11  O1a O     1.0207   -0.9276
            12  O7x O    -0.0379   -0.3759
            13  O7x O     1.0138    1.0793
            14  C7x C     0.3345    1.5690
            15  O1a O    -0.7621    1.8103
            16  O7x O    -1.2241   -1.4207
            17  O6a O    -1.2724   -0.7897
            18  C7x C    -1.9931   -0.7069
            19  C1a C     1.9207   -0.7069
            20  C1a C     2.2172   -0.2034
            21  C1a C     2.1345    0.4379
            22  O6a O     0.3276    2.4103
            23  O6a O    -2.8310   -0.7034
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1 #Down
            10    3  11 1 #Up
            11    4  12 1 #Up
            12    4  13 1
            13    5  14 1
            14    5  15 1 #Up
            15    6  16 1 #Down
            16    7  17 2
            17    8  18 1
            18   10  19 1
            19   10  20 1
            20   10  21 1
            21   14  22 2
            22   18  23 2
            23    6   9 1
            24    7  12 1
            25   13  14 1
            26   16  18 1
///
ENTRY       C07606                      Compound
NAME        Hypericin
FORMULA     C30H16O8
MASS        504.0845
REMARK
DBLINKS     CAS: 548-04-9
            PubChem: 9808
            ChEBI: 5835
            LIPIDMAPS: LMPK13040001
            KNApSAcK: C00002829
            3DMET: B02132
            NIKKAJI: J6.443B
ATOM        38
            1   C8y C     0.0069    0.4138
            2   C8y C    -0.0069   -0.3897
            3   C8y C    -0.7138    0.8276
            4   C8y C     0.7172    0.8207
            5   C8y C    -0.7207   -0.8138
            6   C8y C     0.7138   -0.8241
            7   C8y C    -1.4345    0.4138
            8   C8y C    -0.7172    1.6552
            9   C8y C     1.4345    0.4069
            10  C8y C     0.7172    1.6483
            11  C8y C    -1.4310   -0.4103
            12  C8y C    -0.7103   -1.6414
            13  C8y C     1.4241   -0.4138
            14  C8y C     0.7103   -1.6552
            15  C8y C    -2.1483    0.8276
            16  C5x C     0.0034    2.0690
            17  C8y C    -1.4310    2.0724
            18  C8y C     2.1483    0.8103
            19  C8y C     1.4414    2.0586
            20  C8y C    -2.1414   -0.8345
            21  C5x C     0.0000   -2.0517
            22  C8y C    -1.4207   -2.0724
            23  C8y C     2.1345   -0.8276
            24  C8y C     1.4207   -2.0552
            25  C8x C    -2.1483    1.6552
            26  C1a C    -2.8690    0.4103
            27  O5x O     0.0103    2.8966
            28  O1a O    -1.4310    2.9000
            29  C8x C     2.1552    1.6345
            30  O1a O     2.8621    0.3897
            31  O1a O     1.4517    2.8862
            32  C8x C    -2.1483   -1.6621
            33  C1a C    -2.8655   -0.4172
            34  O5x O    -0.0069   -2.8828
            35  O1a O    -1.4069   -2.9000
            36  C8x C     2.1310   -1.6483
            37  O1a O     2.8517   -0.4138
            38  O1a O     1.4207   -2.8828
BOND        45
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 2
            14    7  15 2
            15    8  16 1
            16    8  17 1
            17    9  18 2
            18   10  19 1
            19   11  20 2
            20   12  21 1
            21   12  22 1
            22   13  23 2
            23   14  24 1
            24   15  25 1
            25   15  26 1
            26   16  27 2
            27   17  28 1
            28   18  29 1
            29   18  30 1
            30   19  31 1
            31   20  32 1
            32   20  33 1
            33   21  34 2
            34   22  35 1
            35   23  36 1
            36   23  37 1
            37   24  38 1
            38    7  11 1
            39    9  13 1
            40   10  16 1
            41   14  21 1
            42   17  25 2
            43   19  29 2
            44   22  32 2
            45   24  36 2
///
ENTRY       C07607            Peptide   Compound
NAME        Gonadotropin-releasing hormone I;
            Gonadorelin;
            Gonadoliberin I;
            GnRH-I
FORMULA     C55H75N17O13
MASS        1181.573
SEQUENCE    Glp His Trp Ser Tyr Gly Leu Arg Pro Gly
  ORGANISM  Human [HSA:2796]
REMARK      Same as: D08027
PATHWAY     ko04080  Neuroactive ligand-receptor interaction
DBLINKS     CAS: 33515-09-2
            PubChem: 9809
            NIKKAJI: J17.598F
ATOM        85
            1   C8y C    25.6231  -12.3737
            2   C8y C    25.1823  -13.6866
            3   C8y C    27.0110  -12.3737
            4   C8x C    24.9386  -11.1454
            5   C1b C    23.9915  -14.3710
            6   C8x C    26.3075  -14.5116
            7   N4x N    27.4328  -13.7053
            8   C8x C    27.7235  -11.1829
            9   C8x C    25.6419   -9.9451
            10  C1c C    24.0010  -15.7587
            11  C8x C    27.0390   -9.9639
            12  N1b N    22.7912  -16.4526
            13  C5a C    25.1918  -16.4431
            14  C5a C    21.6005  -15.7682
            15  N1b N    26.3826  -15.7587
            16  O5a O    25.1918  -17.8310
            17  C1c C    20.4097  -16.4619
            18  O5a O    21.6005  -14.3803
            19  C1c C    27.5736  -16.4339
            20  C1b C    20.4097  -17.8403
            21  N1b N    19.2094  -15.7774
            22  C5a C    28.7832  -15.7494
            23  C1b C    27.5829  -17.8215
            24  C8y C    21.6100  -18.5250
            25  C5a C    18.0091  -16.4714
            26  N1b N    29.9647  -16.4246
            27  O5a O    28.7832  -14.3615
            28  O1a O    28.7832  -18.5062
            29  C8x C    22.9122  -18.0686
            30  N5x N    21.6561  -19.9177
            31  C1y C    16.8276  -15.7774
            32  O5a O    18.0091  -17.8590
            33  C1c C    31.1650  -15.7399
            34  N4x N    23.7677  -19.1523
            35  C8x C    22.9822  -20.3105
            36  N1x N    16.8043  -14.4021
            37  C1x C    15.5190  -16.2039
            38  C1b C    31.1650  -14.3522
            39  C5a C    32.3745  -16.4246
            40  C5x C    15.5072  -13.9972
            41  C1x C    14.7153  -15.1138
            42  C8y C    32.3745  -13.6490
            43  N1b N    33.5560  -15.7211
            44  O5a O    32.3745  -17.8027
            45  O5x O    15.0666  -12.6707
            46  C8x C    33.5560  -14.3522
            47  C8x C    32.3557  -12.2611
            48  C1b C    34.7560  -16.4151
            49  C8x C    34.7560  -13.6490
            50  C8x C    33.5465  -11.5767
            51  C5a C    35.9471  -15.7211
            52  C8y C    34.7560  -12.2611
            53  N1b N    37.1475  -16.4058
            54  O5a O    35.9471  -14.3427
            55  O1a O    35.9471  -11.5672
            56  C1c C    38.3382  -15.7211
            57  C5a C    39.5478  -16.3871
            58  C1b C    38.3382  -14.3335
            59  N1b N    40.7481  -15.7119
            60  O5a O    39.5478  -17.7842
            61  C1c C    39.5478  -13.6303
            62  C1c C    41.9296  -16.3871
            63  C1a C    39.5385  -12.2424
            64  C1a C    40.7481  -14.3335
            65  C5a C    43.1299  -15.7024
            66  C1b C    41.9296  -17.7842
            67  N1y N    44.2644  -16.3871
            68  O5a O    43.1299  -14.3240
            69  C1b C    40.7481  -18.4592
            70  C1y C    45.6520  -16.3496
            71  C1x C    43.8706  -17.7092
            72  C1b C    40.7481  -19.8471
            73  C1x C    46.1116  -17.6529
            74  C5a C    46.8523  -15.6556
            75  C1x C    45.0051  -18.4967
            76  N1b N    39.5385  -20.5408
            77  N1b N    48.0433  -16.3496
            78  O5a O    46.8523  -14.2677
            79  C2c C    38.3287  -19.8471
            80  C1b C    48.0243  -19.2469
            81  N1a N    38.3287  -18.4499
            82  N2a N    37.1192  -20.5408
            83  C5a C    46.8243  -19.9409
            84  N1a N    46.8243  -21.3193
            85  O5a O    45.6240  -19.2469
BOND        90
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1
            37   33  38 1
            38   33  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   40  45 2
            45   42  46 2
            46   42  47 1
            47   43  48 1
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   49  52 2
            52   51  53 1
            53   51  54 2
            54   52  55 1
            55   53  56 1
            56   56  57 1
            57   56  58 1
            58   57  59 1
            59   57  60 2
            60   58  61 1
            61   59  62 1
            62   61  63 1
            63   61  64 1
            64   62  65 1
            65   62  66 1
            66   65  67 1
            67   65  68 2
            68   66  69 1
            69   67  70 1
            70   67  71 1
            71   69  72 1
            72   70  73 1
            73   70  74 1
            74   71  75 1
            75   72  76 1
            76   74  77 1
            77   74  78 2
            78   76  79 1
            79   77  80 1
            80   79  81 1
            81   79  82 2
            82   80  83 1
            83   83  84 1
            84   83  85 2
            85    6   7 1
            86    9  11 1
            87   34  35 1
            88   40  41 1
            89   50  52 1
            90   73  75 1
///
ENTRY       C07608                      Compound
NAME        Hyperforin
FORMULA     C35H52O4
MASS        536.3866
DBLINKS     CAS: 11079-53-1
            PubChem: 9810
            ChEBI: 5834
            NIKKAJI: J15.315J
ATOM        39
            1   C1z C    -0.1276    0.9897
            2   C1z C     0.4483    0.4172
            3   C5x C    -0.1310   -0.1517
            4   C2y C    -0.9379    0.9897
            5   C5a C     0.5724    1.4000
            6   C1y C     0.4483   -0.3931
            7   C1b C     1.1483    0.8276
            8   C1a C     1.1483    0.0103
            9   C1z C    -0.9379   -0.9690
            10  O5x O    -0.8172    0.1414
            11  C2y C    -1.5138    0.4172
            12  O1a O    -0.9414    1.8035
            13  C1c C     0.5724    2.2103
            14  O5a O     1.3897    1.4000
            15  C1x C    -0.1276   -0.9690
            16  C1b C     1.1483   -0.8000
            17  C1b C     1.8517    0.4241
            18  C5x C    -1.5138   -0.3931
            19  C1b C    -0.9414   -1.7793
            20  C1b C    -2.2207    0.8241
            21  C1a C     1.2724    2.6241
            22  C1a C    -0.1345    2.6207
            23  C2b C     1.1448   -1.6138
            24  C2b C     2.5517    0.8310
            25  O5x O    -2.2207   -0.7966
            26  C2b C    -1.5207   -2.3552
            27  C2b C    -2.2276    1.6379
            28  C2c C     1.8483   -2.0172
            29  C2c C     3.2586    0.4276
            30  C2c C    -1.5276   -3.1690
            31  C2c C    -2.9345    2.0448
            32  C1a C     1.8448   -2.8310
            33  C1a C     2.5483   -1.6103
            34  C1a C     3.9586    0.8379
            35  C1a C     3.2517   -0.3828
            36  C1a C    -2.2310   -3.5724
            37  C1a C    -0.8207   -3.5759
            38  C1a C    -2.9379    2.8586
            39  C1a C    -3.6379    1.6414
BOND        40
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     9   3 1 #Up
            9     3  10 2
            10    4  11 2
            11    4  12 1
            12    5  13 1
            13    5  14 2
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1
            17    9  18 1
            18    9  19 1
            19   11  20 1
            20   13  21 1
            21   13  22 1
            22   16  23 1
            23   17  24 1
            24   18  25 2
            25   19  26 1
            26   20  27 1
            27   23  28 2
            28   24  29 2
            29   26  30 2
            30   27  31 2
            31   28  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1
            35   30  36 1
            36   30  37 1
            37   31  38 1
            38   31  39 1
            39    9  15 1
            40   11  18 1
///
ENTRY       C07609                      Compound
NAME        Parthenolide
FORMULA     C15H20O3
MASS        248.1412
REMARK
COMMENT     Sesquiterpene lactones: Germacranolide
DBLINKS     CAS: 20554-84-1
            PubChem: 9811
            ChEBI: 7939
            LIPIDMAPS: LMPR0103090002
            KNApSAcK: C00003345
            3DMET: B02133
            NIKKAJI: J15.880A
ATOM        18
            1   C1y C    -0.5000    0.1483
            2   C1y C     0.2172   -0.2759
            3   C1z C    -1.2069   -0.2655
            4   O2x O    -0.4931   -0.6690
            5   C1y C     0.9379    0.1414
            6   O7x O     0.3862   -1.0897
            7   C1x C    -1.9310    0.1483
            8   C1a C    -1.9310   -0.6724
            9   C2y C     1.5586   -0.4172
            10  C1x C     0.9414    0.9724
            11  C7x C     1.2172   -1.1759
            12  C1x C    -1.9310    0.9793
            13  C2a C     2.3690   -0.2448
            14  C1x C     0.2241    1.3862
            15  O6a O     1.6310   -1.8966
            16  C2x C    -1.2103    1.3897
            17  C2y C    -0.4966    0.9793
            18  C1a C     0.2172    0.5621
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 1
            17   17  18 1
            18    3   4 1 #Down
            19    9  11 1
            20   16  17 2
///
ENTRY       C07610                      Compound
NAME        Silymarin;
            Silibinin;
            Silybin
FORMULA     C25H22O10
MASS        482.1213
REMARK      Same as: D08515
DBLINKS     CAS: 22888-70-6
            PubChem: 9812
            KNApSAcK: C00001003
            3DMET: B05254
            NIKKAJI: J11.473A
ATOM        35
            1   C1y C     1.8448    0.4483
            2   C8y C     2.5621    0.0276
            3   C1y C     1.8483    1.2793
            4   O2x O     1.1241    0.0345
            5   C8x C     3.2759    0.4448
            6   C8x C     2.5517   -0.8000
            7   O2x O     1.1310    1.6931
            8   C1b C     2.5621    1.6965
            9   C8y C     0.4069    0.4552
            10  C8y C     3.9931    0.0241
            11  C8x C     3.2690   -1.2138
            12  C8y C     0.4103    1.2828
            13  O1a O     3.2793    1.2828
            14  C8x C    -0.3069    0.0379
            15  C8y C     3.9897   -0.8069
            16  O2a O     4.7138    0.4379
            17  C8x C    -0.3069    1.6965
            18  C8y C    -1.0207    0.4552
            19  O1a O     4.7069   -1.2207
            20  C1a C     5.4241    0.0207
            21  C8x C    -1.0207    1.2828
            22  C1y C    -1.7414    0.0379
            23  O2x O    -2.4586    0.4552
            24  C1y C    -1.7379   -0.7897
            25  C8y C    -3.1759    0.0345
            26  C5x C    -2.4552   -1.2034
            27  O1a O    -1.0207   -1.2000
            28  C8y C    -3.1759   -0.7897
            29  C8x C    -3.8931    0.4517
            30  O5x O    -2.4552   -2.0310
            31  C8y C    -3.8897   -1.2000
            32  C8y C    -4.6069    0.0345
            33  C8x C    -4.6069   -0.7897
            34  O1a O    -3.8897   -2.0310
            35  O1a O    -5.3276    0.4517
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   18  22 1
            22   22  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 2
            28   25  29 1
            29   26  30 2
            30   28  31 1
            31   29  32 2
            32   31  33 2
            33   31  34 1
            34   32  35 1
            35    9  12 2
            36   11  15 1
            37   18  21 1
            38   26  28 1
            39   32  33 1
///
ENTRY       C07611                      Compound
NAME        Kavapyrone
FORMULA     C14H16O3
MASS        232.1099
DBLINKS     PubChem: 9813
            NIKKAJI: J2.765.191G
ATOM        17
            1   C1y C     0.6310    0.0759
            2   C1x C     0.6276   -0.7517
            3   O7x O     1.3517    0.4862
            4   C2b C    -0.0828    0.4897
            5   C2y C     1.3448   -1.1724
            6   C7x C     2.0690    0.0690
            7   C2b C    -0.8000    0.0759
            8   C2x C     2.0655   -0.7621
            9   O2a O     1.3414   -2.0035
            10  O6a O     2.7793    0.4897
            11  C2y C    -1.5138    0.4897
            12  C1a C     2.0517   -2.4103
            13  C2x C    -1.5138    1.3172
            14  C2x C    -2.2310    0.0759
            15  C2x C    -2.2310    1.7345
            16  C1x C    -2.9483    0.4897
            17  C1x C    -2.9483    1.3172
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17    6   8 1
            18   16  17 1
///
ENTRY       C07612                      Compound
NAME        Leuprolide;
            Leuprorelin
FORMULA     C59H84N16O12
MASS        1208.6455
REMARK      Same as: D08113
COMMENT     Antiandrogens
DBLINKS     CAS: 53714-56-0
            PubChem: 9814
            NIKKAJI: J34.477J
ATOM        87
            1   C8y C    19.3090  -17.1455
            2   C8y C    19.7209  -15.8141
            3   C1b C    18.1117  -17.8544
            4   C8x C    20.4490  -17.9502
            5   C8y C    21.1099  -15.7949
            6   C8x C    19.0120  -14.6168
            7   C1c C    18.1309  -19.6125
            8   N4x N    21.5601  -17.1072
            9   C8x C    21.7899  -14.5879
            10  C8x C    19.6923  -13.4004
            11  N1b N    16.9336  -20.3117
            12  C5a C    19.3473  -20.2734
            13  C8x C    21.0907  -13.3907
            14  C5a C    15.7169  -19.6317
            15  N1b N    20.5446  -19.5647
            16  O5a O    19.2870  -21.6623
            17  C1c C    14.5197  -20.3309
            18  O5a O    15.7583  -18.2333
            19  C1c C    21.7515  -20.2350
            20  C1b C    14.4688  -22.2895
            21  N1b N    13.3032  -19.6606
            22  C5a C    22.9585  -19.5358
            23  C1b C    21.7707  -21.6431
            24  C8y C    15.7553  -22.9887
            25  C5a C    12.1057  -20.3692
            26  N1b N    24.1847  -20.2256
            27  O5a O    22.9394  -18.1277
            28  O1a O    22.9874  -22.3234
            29  C1y C    10.8893  -19.6892
            30  O5a O    12.1249  -21.7678
            31  C1c C    25.3819  -19.5072
            32  C1x C     9.6248  -20.2639
            33  N1x N    10.7265  -18.3002
            34  C1b C    25.3916  -18.1183
            35  C5a C    26.6081  -20.1970
            36  C1x C     8.6765  -19.2486
            37  C5x C     9.3854  -18.0319
            38  C8y C    26.5189  -17.3902
            39  N1b N    27.8245  -19.4975
            40  O5a O    26.6272  -21.6145
            41  O5x O     8.7820  -16.7677
            42  C8x C    27.8245  -18.0800
            43  C8x C    26.5506  -15.9918
            44  C1c C    29.0604  -20.1970
            45  C8x C    28.9615  -17.3616
            46  C8x C    27.7673  -15.2829
            47  C5a C    30.2768  -19.4783
            48  C1b C    29.0698  -22.5659
            49  C8y C    29.0029  -15.9630
            50  N1b N    31.5029  -20.1778
            51  O5a O    30.3276  -18.0800
            52  O1a O    30.2001  -15.2446
            53  C1c C    32.6907  -19.4592
            54  C5a C    33.8974  -20.1489
            55  C1b C    32.6716  -17.6502
            56  N1b N    35.1236  -19.4497
            57  O5a O    33.8563  -21.5667
            58  C1c C    33.8688  -16.9416
            59  C1c C    36.3497  -20.1489
            60  C1a C    33.8688  -15.5430
            61  C1a C    35.0950  -17.6408
            62  C5a C    37.5662  -19.4208
            63  C1b C    36.3497  -21.5476
            64  N1y N    38.7923  -20.1011
            65  O5a O    37.5662  -18.0127
            66  C1b C    35.1428  -22.2370
            67  C1y C    40.1812  -20.1011
            68  C1x C    38.3612  -21.4325
            69  C1b C    35.1428  -23.6357
            70  C1x C    40.6124  -21.4325
            71  C5a C    41.5032  -19.3828
            72  C1x C    39.4820  -22.2467
            73  N1b N    33.9358  -24.3349
            74  N1b N    42.7771  -20.1681
            75  O5a O    41.5318  -17.8788
            76  C2c C    32.7385  -23.6357
            77  C1b C    42.7580  -21.6623
            78  N1a N    32.7291  -22.2467
            79  N2a N    31.5413  -24.3446
            80  C1a C    43.9509  -22.3820
            81  C8x C    15.9336  -24.3479
            82  N5x N    17.2814  -24.5983
            83  C8x C    17.9361  -23.3939
            84  N4x N    16.9929  -22.3991
            85  C1c C    27.8595  -23.2768
            86  C1a C    26.6566  -22.5946
            87  C1a C    27.8704  -24.7100
BOND        92
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   25  29 1
            29   25  30 2
            30   26  31 1
            31   29  32 1
            32   29  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 2
            40   37  41 2
            41   38  42 2
            42   38  43 1
            43   39  44 1
            44   42  45 1
            45   43  46 2
            46   44  47 1
            47   44  48 1
            48   45  49 2
            49   47  50 1
            50   47  51 2
            51   49  52 1
            52   50  53 1
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 2
            57   55  58 1
            58   56  59 1
            59   58  60 1
            60   58  61 1
            61   59  62 1
            62   59  63 1
            63   62  64 1
            64   62  65 2
            65   63  66 1
            66   64  67 1
            67   64  68 1
            68   66  69 1
            69   67  70 1
            70   67  71 1
            71   68  72 1
            72   69  73 1
            73   71  74 1
            74   71  75 2
            75   73  76 1
            76   74  77 1
            77   76  78 1
            78   76  79 2
            79    5   8 1
            80   10  13 1
            81   36  37 1
            82   46  49 1
            83   70  72 1
            84   77  80 1
            85   24  81 2
            86   81  82 1
            87   82  83 2
            88   83  84 1
            89   24  84 1
            90   48  85 1
            91   85  86 1
            92   85  87 1
///
ENTRY       C07613                      Compound
NAME        Nafarelin
FORMULA     C66H83N17O13
MASS        1321.6356
REMARK      Same as: D08241
DBLINKS     CAS: 76932-56-4
            PubChem: 9815
            NIKKAJI: J34.476A
ATOM        96
            1   C8y C    18.8879  -14.0098
            2   C8y C    19.2919  -12.6851
            3   C1b C    17.6948  -14.6956
            4   C8x C    20.0153  -14.8084
            5   C8y C    20.6638  -12.6756
            6   C8x C    18.5874  -11.5106
            7   C1c C    17.6948  -16.0766
            8   N4x N    21.1147  -13.9815
            9   C8x C    21.3400  -11.4730
            10  C8x C    19.2639  -10.3079
            11  N1b N    16.5017  -16.7719
            12  C5a C    18.8879  -16.7719
            13  C8x C    20.6450  -10.2891
            14  C5a C    15.3086  -16.0766
            15  N1b N    20.0812  -16.0766
            16  O5a O    18.8879  -18.1435
            17  C1c C    14.1153  -16.7719
            18  O5a O    15.3086  -14.6956
            19  C1c C    21.2743  -16.7719
            20  C1b C    14.1153  -18.1435
            21  N1b N    12.9222  -16.0766
            22  C5a C    22.4769  -16.0766
            23  C1b C    21.2743  -18.1435
            24  C8y C    15.3086  -18.8292
            25  C5a C    11.7291  -16.7719
            26  N1b N    23.6608  -16.7719
            27  O5a O    22.4769  -14.6956
            28  O1a O    22.4769  -18.8292
            29  C8x C    16.5674  -18.2843
            30  N5x N    15.4495  -20.2103
            31  C1y C    10.5265  -16.0766
            32  O5a O    11.7291  -18.1435
            33  C1c C    24.8538  -16.0766
            34  N4x N    17.4883  -19.3085
            35  C8x C    16.8022  -20.5016
            36  C1x C     9.2770  -16.6308
            37  N1x N    10.3857  -14.6956
            38  C1b C    24.8538  -14.6956
            39  C5a C    26.0565  -16.7719
            40  C1x C     8.3561  -15.6069
            41  C5x C     9.0326  -14.4136
            42  C8y C    26.0565  -14.0098
            43  N1b N    27.2403  -16.0766
            44  O5a O    26.0469  -17.9743
            45  O5x O     8.4785  -13.1453
            46  C8x C    27.2307  -14.6956
            47  C8x C    26.0469  -12.6287
            48  C1c C    28.4426  -16.7719
            49  C8x C    28.4333  -14.0098
            50  C8x C    27.2307  -11.9427
            51  C1b C    28.4009  -18.9516
            52  C5a C    29.6360  -16.0766
            53  C8y C    28.4333  -12.6287
            54  C8y C    27.2683  -19.6278
            55  N1b N    30.8290  -16.7719
            56  O5a O    29.6360  -14.6956
            57  O1a O    29.6264  -11.9427
            58  C8x C    27.2779  -21.0089
            59  C8x C    26.0845  -18.9516
            60  C1c C    32.0221  -16.0766
            61  C8y C    26.0845  -21.7042
            62  C8x C    24.8914  -19.6373
            63  C5a C    33.2155  -16.7719
            64  C1b C    32.0221  -14.6956
            65  C8y C    24.8914  -21.0089
            66  C8x C    26.0845  -23.0853
            67  N1b N    34.4086  -16.0766
            68  O5a O    33.2155  -18.1435
            69  C1c C    33.2155  -14.0098
            70  C8x C    23.7076  -21.7042
            71  C8x C    24.8914  -23.7710
            72  C1c C    35.6016  -16.7719
            73  C1a C    34.4086  -14.6956
            74  C1a C    33.2155  -12.6287
            75  C8x C    23.7076  -23.0757
            76  C5a C    36.7950  -16.0766
            77  C1b C    35.6016  -18.1435
            78  N1y N    37.9881  -16.7719
            79  O5a O    36.7950  -14.6956
            80  C1b C    34.4086  -18.8292
            81  C1y C    39.3691  -16.7812
            82  C1x C    37.5560  -18.0871
            83  C1b C    34.4086  -20.2103
            84  C1x C    39.7920  -18.0966
            85  C5a C    40.5622  -16.0859
            86  C1x C    38.6738  -18.8952
            87  N1b N    33.2155  -20.9056
            88  N1b N    41.7553  -16.7812
            89  O5a O    40.5622  -14.7144
            90  C2c C    32.0221  -20.2103
            91  C1b C    41.8024  -19.7125
            92  N1a N    32.0221  -18.8292
            93  N2a N    30.8290  -20.9056
            94  C5a C    40.6094  -20.4076
            95  N1a N    40.6094  -21.7887
            96  O5a O    39.4067  -19.7125
BOND        103
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1
            37   33  38 1
            38   33  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   41  45 2
            45   42  46 2
            46   42  47 1
            47   43  48 1
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   48  52 1
            52   49  53 2
            53   51  54 1
            54   52  55 1
            55   52  56 2
            56   53  57 1
            57   54  58 2
            58   54  59 1
            59   55  60 1
            60   58  61 1
            61   59  62 2
            62   60  63 1
            63   60  64 1
            64   61  65 2
            65   61  66 1
            66   63  67 1
            67   63  68 2
            68   64  69 1
            69   65  70 1
            70   66  71 2
            71   67  72 1
            72   69  73 1
            73   69  74 1
            74   70  75 2
            75   72  76 1
            76   72  77 1
            77   76  78 1
            78   76  79 2
            79   77  80 1
            80   78  81 1
            81   78  82 1
            82   80  83 1
            83   81  84 1
            84   81  85 1
            85   82  86 1
            86   83  87 1
            87   85  88 1
            88   85  89 2
            89   87  90 1
            90   88  91 1
            91   90  92 1
            92   90  93 2
            93   91  94 1
            94   94  95 1
            95   94  96 2
            96    5   8 1
            97   10  13 1
            98   34  35 1
            99   40  41 1
            100  50  53 1
            101  62  65 1
            102  71  75 1
            103  84  86 1
///
ENTRY       C07614            Obsolete  Compound
NAME        Transferred to D00573
///
ENTRY       C07615                      Compound
NAME        Carbimazole
FORMULA     C7H10N2O2S
MASS        186.0463
REMARK      Same as: D07616
DBLINKS     CAS: 22232-54-8
            PubChem: 9817
            ChEBI: 617099
            NIKKAJI: J11.419G
ATOM        12
            1   N4y N     0.0931    0.0241
            2   C8y C     0.7793   -0.4448
            3   C8x C    -0.5586   -0.4793
            4   C7a C     0.0862    0.8517
            5   N4y N     0.5379   -1.2379
            6   S0  S     1.5552   -0.1690
            7   C8x C    -0.2862   -1.2552
            8   O7a O    -0.6345    1.2552
            9   O6a O     0.7966    1.2690
            10  C1a C     1.0414   -1.8931
            11  C1b C    -1.3448    0.8345
            12  C1a C    -2.0621    1.2414
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12    5   7 1
///
ENTRY       C07616                      Compound
NAME        Amphenone B
FORMULA     C16H18N2O
MASS        254.1419
DBLINKS     CAS: 2686-47-7
            PubChem: 9818
            NIKKAJI: J354.054E
ATOM        19
            1   C1d C     0.0655   -0.1138
            2   C8y C     0.7828    0.3034
            3   C8y C    -0.6552   -0.5276
            4   C5a C    -0.3517    0.6034
            5   C1a C     0.4828   -0.8345
            6   C8x C     0.7828    1.1310
            7   C8x C     1.5035   -0.1138
            8   C8x C    -0.6552   -1.3552
            9   C8x C    -1.3690   -0.1138
            10  C1a C    -1.1793    0.6034
            11  O5a O     0.0655    1.3241
            12  C8x C     1.5035    1.5448
            13  C8x C     2.2207    0.3034
            14  C8x C    -1.3690   -1.7724
            15  C8x C    -2.0897   -0.5276
            16  C8y C     2.2207    1.1310
            17  C8y C    -2.0897   -1.3552
            18  N1a N     2.9345    1.5448
            19  N1a N    -2.8034   -1.7724
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   12  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 1
            19   13  16 1
            20   15  17 2
///
ENTRY       C07617                      Compound
NAME        Aminoglutethimide
FORMULA     C13H16N2O2
MASS        232.1212
REMARK      Same as: D00574
DBLINKS     CAS: 125-84-8
            PubChem: 9819
            ChEBI: 2654
            NIKKAJI: J5.378C
ATOM        17
            1   C1z C    20.6487  -17.7690
            2   C8y C    21.8528  -17.0618
            3   C5x C    19.4093  -17.0852
            4   C1x C    20.6487  -19.1720
            5   C1b C    21.8470  -18.4646
            6   C8x C    23.0629  -17.7456
            7   C8x C    21.8354  -15.6588
            8   N1x N    18.2052  -17.7690
            9   O5x O    19.4093  -15.6705
            10  C1x C    19.4093  -19.8735
            11  C1a C    23.2500  -18.4646
            12  C8x C    24.2671  -17.0384
            13  C8x C    23.0395  -14.9514
            14  C5x C    18.2052  -19.1720
            15  C8y C    24.2554  -15.6412
            16  O5x O    16.9952  -19.8675
            17  N1a N    25.4595  -14.9280
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14   12  15 2
            15   14  16 2
            16   15  17 1
            17   10  14 1
            18   13  15 1
///
ENTRY       C07618                      Compound
NAME        Mestranol
FORMULA     C21H26O2
MASS        310.1933
REMARK      Same as: D00575
DBLINKS     CAS: 72-33-3
            PubChem: 9820
            ChEBI: 6784
            NIKKAJI: J1.426E
ATOM        23
            1   C8x C    18.1300  -26.1100
            2   C8y C    18.1300  -27.5100
            3   C8x C    19.3424  -28.2100
            4   C8y C    20.5549  -27.5100
            5   C8y C    20.5549  -26.1100
            6   C8x C    19.3424  -25.4100
            7   C1x C    21.7673  -28.2100
            8   C1x C    22.9797  -27.5100
            9   C1y C    22.9797  -26.1100
            10  C1y C    21.7673  -25.4100
            11  C1y C    24.1922  -25.4100
            12  C1z C    24.1922  -24.0100
            13  C1x C    22.9797  -23.3100
            14  C1x C    21.7673  -24.0100
            15  C1x C    26.6170  -25.4100
            16  C1x C    26.6170  -24.0100
            17  C1z C    25.4046  -23.3100
            18  O2a O    16.9176  -28.2100
            19  C1a C    15.7221  -27.5196
            20  C1a C    24.1922  -22.6100
            21  O1a O    25.4046  -21.6300
            22  C3b C    26.6170  -22.6100
            23  C3a C    27.8295  -21.9100
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   18  19 1
            23   12  20 1 #Up
            24   17  21 1 #Up
            25   17  22 1 #Down
            26   22  23 3
///
ENTRY       C07619                      Compound
NAME        Quinestrol
FORMULA     C25H32O2
MASS        364.2402
REMARK      Same as: D00576
DBLINKS     CAS: 152-43-2
            PubChem: 9821
            ChEBI: 8716
            LIPIDMAPS: LMST02010037
            LipidBank: SST0287
            3DMET: B02134
            NIKKAJI: J5.865C
ATOM        27
            1   C8x C    29.5627  -18.3680
            2   C8y C    29.5627  -19.7199
            3   C8x C    30.7335  -20.3958
            4   C8y C    31.9044  -19.7199
            5   C8y C    31.9044  -18.3680
            6   C8x C    30.7335  -17.6920
            7   C1x C    33.0751  -20.3958
            8   C1x C    34.2459  -19.7199
            9   C1y C    34.2459  -18.3680
            10  C1y C    33.0751  -17.6920
            11  C1y C    35.4168  -17.6920
            12  C1z C    35.4168  -16.3401
            13  C1x C    34.2459  -15.6641
            14  C1x C    33.0751  -16.3401
            15  O2a O    28.3920  -20.3958
            16  C1a C    35.4168  -14.9882
            17  C1y C    27.2151  -19.7166
            18  C1x C    27.2151  -18.3478
            19  C1x C    25.9134  -17.9250
            20  C1x C    25.1088  -19.0322
            21  C1x C    25.9134  -20.1396
            22  C1x C    37.8307  -17.6920
            23  C1x C    37.8307  -16.3401
            24  C1z C    36.6237  -15.6432
            25  O1a O    36.6237  -13.9765
            26  C3b C    37.8307  -14.9464
            27  C3a C    39.0376  -14.2496
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 1
            18   12  16 1 #Up
            19   15  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   17  21 1
            25   11  22 1
            26   22  23 1
            27   23  24 1
            28   12  24 1
            29   24  25 1 #Up
            30   24  26 1 #Down
            31   26  27 3
///
ENTRY       C07620                      Compound
NAME        Diethylstilbestrol;
            DES
FORMULA     C18H20O2
MASS        268.1463
REMARK      Same as: D00577
COMMENT     synthetic estrogen
            List of IARC Group 1 carcinogens
DBLINKS     CAS: 56-53-1
            PubChem: 9822
            ChEBI: 41922
            PDB-CCD: DES
            NIKKAJI: J2.801K
ATOM        20
            1   C2c C    21.7643  -16.3168
            2   C2c C    21.7757  -17.7091
            3   C8y C    20.5467  -15.6235
            4   C1b C    22.9759  -15.6119
            5   C8y C    22.9875  -18.4081
            6   C1b C    20.5700  -18.4081
            7   C8x C    19.3349  -16.3168
            8   C8x C    20.5467  -14.2197
            9   C1a C    24.1875  -16.3052
            10  C8x C    22.9875  -19.8063
            11  C8x C    24.1992  -17.7032
            12  C1a C    19.3582  -17.7148
            13  C8x C    18.1233  -15.6235
            14  C8x C    19.3349  -13.5147
            15  C8x C    24.2051  -20.5053
            16  C8x C    25.4167  -18.4022
            17  C8y C    18.1233  -14.2197
            18  C8y C    25.4167  -19.8003
            19  O1a O    16.9058  -13.5147
            20  O1a O    26.6285  -20.5053
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   14  17 1
            21   16  18 1
///
ENTRY       C07621                      Compound
NAME        Methallenestril
FORMULA     C18H22O3
MASS        286.1569
REMARK
COMMENT     synthesis estrogen
DBLINKS     CAS: 517-18-0
            PubChem: 9823
            NIKKAJI: J6.573K
ATOM        21
            1   C1c C    31.2200  -16.5900
            2   C8y C    30.0300  -17.2900
            3   C1d C    32.4800  -17.2900
            4   C1b C    31.2200  -15.1900
            5   C8x C    28.8400  -16.5900
            6   C8x C    30.0300  -18.6200
            7   C6a C    33.6700  -16.5900
            8   C1a C    31.4300  -18.5500
            9   C1a C    33.4600  -18.6200
            10  C1a C    30.0300  -14.5600
            11  C8y C    27.7200  -17.2900
            12  C8x C    28.9100  -19.3200
            13  O6a O    34.8600  -17.2200
            14  O6a O    33.6700  -15.1900
            15  C8y C    27.7200  -18.6900
            16  C8x C    26.5300  -16.5900
            17  C8x C    26.5300  -19.3200
            18  C8x C    25.2700  -17.2900
            19  C8y C    25.2700  -18.6900
            20  O2a O    24.1500  -19.3900
            21  C1a C    22.8900  -18.6900
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20   20  21 1
            21   12  15 1
            22   18  19 1
///
ENTRY       C07622                      Compound
NAME        Voriconazole;
            Vfend
FORMULA     C16H14F3N5O
MASS        349.115
REMARK      Same as: D00578
DBLINKS     CAS: 137234-62-9
            PubChem: 9824
            ChEBI: 10023
            NIKKAJI: J709.476K
ATOM        25
            1   C1d C    25.0014  -20.8416
            2   C8y C    25.0014  -18.5274
            3   C1c C    23.8241  -21.5118
            4   C1b C    26.1673  -21.5178
            5   O1a O    25.0014  -22.1939
            6   C8y C    26.1614  -17.8513
            7   C8x C    23.8241  -17.8513
            8   C8y C    22.6232  -20.8240
            9   C1a C    23.8181  -22.8992
            10  N4y N    27.3447  -20.8357
            11  C8x C    26.1614  -16.5049
            12  X   F    27.3389  -18.5274
            13  C8x C    23.8241  -16.5049
            14  C8y C    21.4225  -21.5118
            15  N5x N    22.6349  -19.4367
            16  C8x C    27.4030  -19.4950
            17  N5x N    28.5688  -21.3895
            18  C8y C    25.0014  -15.8228
            19  C8x C    20.2216  -20.8183
            20  X   F    21.4225  -22.8992
            21  C8x C    21.4283  -18.7374
            22  N5x N    28.7960  -19.2095
            23  C8x C    29.4839  -20.3869
            24  X   F    25.0014  -14.4647
            25  N5x N    20.2216  -19.4310
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    8  15 2
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   14  19 2
            19   14  20 1
            20   15  21 1
            21   16  22 2
            22   17  23 2
            23   18  24 1
            24   19  25 1
            25   13  18 1
            26   21  25 2
            27   22  23 1
///
ENTRY       C07623            Obsolete  Compound
NAME        Transferred to D00579
///
ENTRY       C07624                      Compound
NAME        Abacavir
FORMULA     C14H18N6O
MASS        286.1542
REMARK      Same as: D07057
DBLINKS     CAS: 136470-78-5
            PubChem: 9826
            ChEBI: 2360
            NIKKAJI: J825.172J
ATOM        21
            1   C8y C    25.4800  -16.8700
            2   C8y C    25.4800  -18.3400
            3   C8y C    26.6700  -16.1700
            4   N5x N    24.2900  -16.3800
            5   N4y N    24.2200  -18.7600
            6   N5x N    26.6700  -19.1100
            7   N1b N    26.6700  -14.8400
            8   N5x N    27.9300  -16.9400
            9   C8x C    23.4500  -17.5000
            10  C1y C    23.1000  -19.6700
            11  C8y C    27.9300  -18.4100
            12  C1y C    27.9300  -14.1400
            13  C1x C    21.9100  -18.9000
            14  C2x C    22.6800  -21.0000
            15  N1a N    29.1200  -19.1800
            16  C1x C    29.3300  -14.2100
            17  C1x C    28.6300  -12.9500
            18  C1y C    20.8600  -19.6700
            19  C2x C    21.3500  -21.0000
            20  C1b C    19.5300  -19.3200
            21  O1a O    18.4800  -20.1600
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9    10   5 1 #Up
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 2
            19   18  20 1 #Up
            20   20  21 1
            21    5   9 1
            22    8  11 1
            23   16  17 1
            24   18  19 1
///
ENTRY       C07625                      Compound
NAME        Chloroquine
FORMULA     C18H26ClN3
MASS        319.1815
REMARK      Same as: D02366
DBLINKS     CAS: 54-05-7
            PubChem: 9827
            ChEBI: 3638
            NIKKAJI: J107.997B
ATOM        22
            1   N1b N    26.3943  -14.2238
            2   C1c C    27.6024  -13.5295
            3   C1b C    28.8102  -14.2296
            4   C1a C    27.6082  -12.1290
            5   C1b C    30.0242  -13.5352
            6   C1b C    31.2261  -14.2355
            7   N1c N    32.4400  -13.5470
            8   C1b C    33.6478  -14.2471
            9   C1b C    32.3757  -12.1464
            10  C1a C    34.8559  -13.5527
            11  C1a C    33.5837  -11.4521
            12  C8y C    26.3920  -15.6501
            13  C8y C    25.1584  -16.3600
            14  C8y C    25.1564  -17.7568
            15  N5x N    26.3650  -18.4569
            16  C8x C    27.5987  -17.7471
            17  C8x C    27.6007  -16.3502
            18  C8x C    23.9487  -15.6616
            19  C8x C    22.7391  -16.3600
            20  C8y C    22.7391  -17.7568
            21  C8x C    23.9487  -18.4552
            22  X   Cl   21.5274  -18.4564
BOND        23
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    1  12 1
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   12  17 2
            18   13  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  14 1
            23   20  22 1
///
ENTRY       C07626                      Compound
NAME        Amodiaquine
FORMULA     C20H22ClN3O
MASS        355.1451
REMARK      Same as: D02922
DBLINKS     CAS: 86-42-0
            PubChem: 9828
            ChEBI: 2674
            PDB-CCD: CQA
            NIKKAJI: J4.258G
ATOM        25
            1   C8y C    18.4252  -17.2685
            2   C8y C    19.6414  -16.5726
            3   C8y C    17.2148  -16.5668
            4   C8x C    18.4193  -18.6660
            5   N1b N    20.8519  -17.2743
            6   C8x C    19.6474  -15.1751
            7   C8x C    15.9985  -17.2626
            8   N5x N    17.2205  -15.1634
            9   C8x C    17.2088  -19.3620
            10  C8y C    22.0566  -16.5785
            11  C8x C    18.4369  -14.4676
            12  C8y C    15.9985  -18.6660
            13  C8x C    23.2728  -17.2743
            14  C8x C    22.0449  -15.1808
            15  X   Cl   14.7881  -19.3620
            16  C8y C    24.4775  -16.5668
            17  C8x C    23.2553  -14.4734
            18  C1b C    25.6937  -17.2977
            19  C8y C    24.4716  -15.1691
            20  N1c N    26.9099  -16.6019
            21  O1a O    25.6820  -14.4617
            22  C1b C    28.1204  -17.3036
            23  C1b C    26.8459  -15.1985
            24  C1a C    29.3308  -16.6077
            25  C1a C    28.0563  -14.5025
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1
            25    8  11 2
            26    9  12 1
            27   17  19 2
///
ENTRY       C07627                      Compound
NAME        Primaquine
FORMULA     C15H21N3O
MASS        259.1685
REMARK      Same as: D08420
DBLINKS     CAS: 90-34-6
            PubChem: 9829
            ChEBI: 8405
            NIKKAJI: J4.316H
ATOM        19
            1   C8y C    21.2247  -18.6265
            2   C8y C    22.4988  -17.9367
            3   C8x C    20.0555  -17.8901
            4   N1b N    21.2130  -20.0762
            5   C8y C    22.4522  -16.4988
            6   N5x N    23.6037  -18.6733
            7   C8y C    20.0789  -16.4521
            8   C1c C    22.3996  -20.7954
            9   C8x C    21.2772  -15.7563
            10  C8x C    23.6388  -15.8031
            11  C8x C    24.7904  -17.9777
            12  O2a O    18.8805  -15.7446
            13  C1b C    23.5863  -20.0762
            14  C1a C    22.3937  -22.2392
            15  C8x C    24.8138  -16.5397
            16  C1a C    18.8980  -14.3476
            17  C1b C    24.7670  -20.8011
            18  C1b C    25.9536  -20.0822
            19  N1a N    27.1345  -20.8071
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14   10  15 2
            15   12  16 1
            16   13  17 1
            17   17  18 1
            18   18  19 1
            19    7   9 2
            20   11  15 1
///
ENTRY       C07628                      Compound
NAME        Dimethisterone;
            Dimethisterone anhydrous
FORMULA     C23H32O2
MASS        340.2402
DBLINKS     CAS: 79-64-1
            PubChem: 9830
            NIKKAJI: J3.848B
ATOM        25
            1   C1y C    29.0193  -16.2082
            2   C1y C    30.2270  -15.5114
            3   C1y C    27.8578  -15.5114
            4   C1x C    29.0193  -17.5554
            5   C1z C    30.2270  -14.1640
            6   C1x C    32.5963  -15.5114
            7   C1z C    26.6500  -16.2082
            8   C1x C    27.8578  -14.1640
            9   C1y C    27.8578  -18.2523
            10  C1z C    31.4349  -13.5137
            11  C1x C    29.0657  -13.4672
            12  C1a C    30.2270  -12.7475
            13  C1x C    32.5963  -14.2105
            14  C2y C    26.6500  -17.5554
            15  C1x C    25.4885  -15.5114
            16  C1a C    26.6500  -14.8843
            17  C1a C    27.8810  -19.6459
            18  C3b C    32.5500  -12.7240
            19  O1a O    31.4349  -11.6999
            20  C2x C    25.4885  -18.2523
            21  C1x C    24.2807  -16.2082
            22  C3b C    33.6649  -11.9341
            23  C5x C    24.2807  -17.5554
            24  C1a C    34.8263  -11.1909
            25  O5x O    23.1192  -18.2523
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    9  17 1 #Down
            17   10  18 1 #Down
            18   10  19 1 #Up
            19   14  20 2
            20   15  21 1
            21   18  22 3
            22   20  23 1
            23   22  24 1
            24   23  25 2
            25    8  11 1
            26    9  14 1
            27   10  13 1
            28   21  23 1
///
ENTRY       C07629                      Compound
NAME        Desogestrel
FORMULA     C22H30O
MASS        310.2297
REMARK      Same as: D02367
DBLINKS     CAS: 54024-22-5
            PubChem: 9831
            ChEBI: 4453
            LIPIDMAPS: LMST02030104
            3DMET: B02135
            NIKKAJI: J12.635G
ATOM        23
            1   C1x C    19.0400  -28.7000
            2   C1x C    19.0400  -30.1000
            3   C2x C    20.2300  -30.8000
            4   C2y C    21.4200  -30.1000
            5   C1y C    21.4200  -28.7000
            6   C1x C    20.2300  -28.0000
            7   C1x C    22.6100  -30.8000
            8   C1x C    23.8000  -30.1000
            9   C1y C    23.8000  -28.7000
            10  C1y C    22.6100  -28.0000
            11  C1y C    24.9200  -28.0000
            12  C1z C    24.9200  -26.6700
            13  C1x C    23.8000  -25.9700
            14  C2y C    22.6100  -26.6700
            15  C1x C    27.3000  -28.0000
            16  C1x C    27.3000  -26.6700
            17  C1z C    26.1100  -25.9700
            18  C1b C    24.9200  -25.2700
            19  O1a O    26.1100  -24.6400
            20  C3b C    27.3000  -25.2700
            21  C3a C    28.4900  -24.6400
            22  C1a C    23.8000  -24.6400
            23  C2a C    21.3500  -25.9700
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22   17  19 1 #Up
            23   17  20 1 #Down
            24   20  21 3
            25   18  22 1
            26   14  23 2
///
ENTRY       C07630                      Compound
NAME        Sulfadoxine
FORMULA     C12H14N4O4S
MASS        310.0736
REMARK      Same as: D00580
COMMENT     dihydropteroate synthase inhibitor
DBLINKS     CAS: 2447-57-6
            PubChem: 9832
            ChEBI: 9329
            NIKKAJI: J21.373J
ATOM        21
            1   C8y C    28.0570  -16.4097
            2   C8y C    29.2750  -17.1033
            3   N1b N    26.8448  -17.1150
            4   N5x N    28.0454  -15.0112
            5   C8y C    30.4871  -16.3982
            6   O2a O    29.2691  -18.5020
            7   S4a S    25.6327  -16.4156
            8   C8x C    29.2575  -14.3002
            9   N5x N    30.5455  -14.9936
            10  O2a O    31.6877  -17.0917
            11  C1a C    28.0570  -19.1954
            12  C8y C    24.4206  -17.1266
            13  O3c O    24.4146  -15.7163
            14  O3c O    26.8448  -15.7046
            15  C1a C    31.6877  -18.4844
            16  C8x C    24.4322  -18.5253
            17  C8x C    23.2025  -16.4390
            18  C8x C    23.2199  -19.2363
            19  C8x C    22.0019  -17.1383
            20  C8y C    22.0079  -18.5427
            21  N1a N    20.7898  -19.2363
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 2
            13    7  14 2
            14   10  15 1
            15   12  16 2
            16   12  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    8   9 1
            22   19  20 1
///
ENTRY       C07631                      Compound
NAME        Proguanil;
            Chloroguanide;
            N-(4-Chlorophenyl)-N'-(isopropyl)-imidodicarbonimidic diamide
FORMULA     C11H16ClN5
MASS        253.1094
REMARK      Same as: D08428
DBLINKS     CAS: 500-92-5
            PubChem: 9833
            ChEBI: 8455
            NIKKAJI: J9.398J
ATOM        17
            1   C8y C    24.7038  -19.0286
            2   N1b N    26.0228  -18.3808
            3   C8x C    24.7038  -20.4236
            4   C8x C    23.5013  -18.3282
            5   C2c C    27.2368  -19.0753
            6   C8x C    23.5013  -21.1241
            7   C8x C    22.2874  -19.0286
            8   N2b N    28.4450  -18.3808
            9   N1a N    27.2251  -20.4704
            10  C8y C    22.2874  -20.4236
            11  C2c C    28.4450  -16.9800
            12  X   Cl   21.0734  -21.1124
            13  N2b N    27.2368  -16.2853
            14  N1a N    29.6415  -16.2737
            15  C1c C    26.0228  -16.9800
            16  C1a C    24.8146  -16.2853
            17  C1a C    26.0169  -15.5851
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    8  11 1
            11   10  12 1
            12   11  13 2
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 1
            17    7  10 2
///
ENTRY       C07632                      Compound
NAME        Androstanediol;
            Androstane-3,17-diol
FORMULA     C19H32O2
MASS        292.2402
REMARK
DBLINKS     CAS: 25126-76-5
            PubChem: 9834
            ChEBI: 27727
            3DMET: B05255
            NIKKAJI: J144.119A
ATOM        21
            1   C1y C     0.4966   -0.3586
            2   C1y C    -0.1931    0.0483
            3   C1y C     1.1931    0.0379
            4   C1x C     0.4966   -1.1621
            5   C1z C    -0.8931   -0.3517
            6   C1x C    -0.1897    0.8517
            7   C1z C     1.2000    0.8379
            8   C1x C     2.5759    0.0241
            9   C1x C    -0.2034   -1.5586
            10  C1y C    -0.8966   -1.1552
            11  C1x C    -1.5897    0.0517
            12  C1a C    -0.9414    0.3862
            13  C1x C     0.5103    1.2448
            14  C1y C     1.9000    1.2310
            15  C1a C     1.1759    1.6414
            16  C1x C     2.5862    0.8207
            17  C1x C    -1.5897   -1.5552
            18  C1x C    -2.2862   -0.3517
            19  O1a O     1.9069    2.0379
            20  C1y C    -2.2862   -1.1552
            21  O1a O    -2.9828   -1.5552
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 1
            19   17  20 1
            20   20  21 1 #Down
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
///
ENTRY       C07633                      Compound
NAME        Mefloquine
FORMULA     C17H16F6N2O
MASS        378.1167
REMARK      Same as: D04895
DBLINKS     CAS: 53230-10-7
            PubChem: 9835
            NIKKAJI: J244.888B
ATOM        26
            1   C8y C    24.6672  -20.4242
            2   C8y C    24.6206  -19.0281
            3   C8y C    23.3704  -21.1078
            4   N5x N    25.7948  -21.1427
            5   C8y C    25.8358  -18.3504
            6   C8x C    23.4172  -18.3036
            7   C8x C    22.1671  -20.3892
            8   C1d C    23.3588  -22.5040
            9   C8y C    27.0158  -20.4593
            10  C8x C    27.0334  -19.0631
            11  C1c C    25.8182  -16.9483
            12  C8x C    22.1845  -18.9813
            13  X   F    21.9567  -22.4981
            14  X   F    24.7549  -22.5040
            15  X   F    23.3471  -23.9061
            16  C1d C    28.2134  -21.1720
            17  C1y C    27.0334  -16.2473
            18  O1a O    24.6031  -16.2530
            19  X   F    29.4169  -21.8731
            20  X   F    28.9027  -19.9568
            21  X   F    27.5066  -22.3813
            22  C1x C    28.2485  -16.9483
            23  N1x N    27.0334  -14.8452
            24  C1x C    29.4635  -16.2413
            25  C1x C    28.2485  -14.1441
            26  C1x C    29.4635  -14.8394
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13    8  14 1
            14    8  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 1
            18   16  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26    7  12 1
            27    9  10 1
            28   25  26 1
///
ENTRY       C07634                      Compound
NAME        Halofantrine
FORMULA     C26H30Cl2F3NO
MASS        499.1657
REMARK      Same as: D08033
DBLINKS     CAS: 69756-53-2
            PubChem: 9836
            NIKKAJI: J18.879D
ATOM        33
            1   C8y C    19.7583  -19.3826
            2   C8x C    19.7583  -20.7878
            3   C8y C    20.9528  -21.4905
            4   C8y C    22.2175  -20.7878
            5   C8y C    22.2175  -19.3826
            6   C8x C    20.9528  -18.6799
            7   C8x C    23.4120  -21.4905
            8   C8y C    24.6065  -20.7878
            9   C8y C    24.6065  -19.3826
            10  C8y C    23.4120  -18.6799
            11  C8x C    25.8712  -18.6799
            12  C8x C    25.8712  -17.2747
            13  C8y C    24.6065  -16.5721
            14  C8x C    23.4120  -17.2747
            15  X   Cl   18.5639  -18.6799
            16  X   Cl   20.9528  -22.8957
            17  C1d C    24.6065  -15.1668
            18  X   F    24.6065  -13.7615
            19  X   F    23.2012  -15.1668
            20  X   F    26.0117  -15.1668
            21  C1c C    25.8010  -21.4905
            22  C1b C    26.9954  -20.7878
            23  O1a O    25.8010  -22.8957
            24  C1b C    28.1899  -21.4905
            25  N1c N    29.3844  -20.7878
            26  C1b C    30.5788  -21.4905
            27  C1b C    29.3844  -19.3826
            28  C1b C    31.7733  -20.7878
            29  C1b C    32.9678  -21.4905
            30  C1a C    34.1622  -20.7878
            31  C1b C    30.5788  -18.6799
            32  C1b C    30.5788  -17.2747
            33  C1a C    31.7733  -16.5721
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    1  15 1
            18    3  16 1
            19   13  17 1
            20   17  18 1
            21   17  19 1
            22   17  20 1
            23    8  21 1
            24   21  22 1
            25   21  23 1 #Down
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 1
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   27  31 1
            34   31  32 1
            35   32  33 1
///
ENTRY       C07635                      Compound
NAME        Epiandrosterone
FORMULA     C19H30O2
MASS        290.2246
REMARK
DBLINKS     CAS: 481-29-8
            PubChem: 9837
            LipidBank: SST0205
            3DMET: B02136
            NIKKAJI: J9.233I
ATOM        21
            1   C1y C    30.0208  -17.5601
            2   C1y C    28.8507  -16.8640
            3   C1y C    31.1967  -16.8815
            4   C1x C    30.0208  -18.9174
            5   C1z C    27.6689  -17.5484
            6   C1x C    28.8624  -15.5125
            7   C1z C    31.2025  -15.5301
            8   C1x C    33.5308  -16.8408
            9   C1x C    28.8390  -19.5785
            10  C1y C    27.6631  -18.9056
            11  C1x C    26.4930  -16.8581
            12  C1a C    27.6282  -16.1971
            13  C1x C    30.0441  -14.8456
            14  C5x C    32.3784  -14.8632
            15  C1a C    31.2201  -14.0733
            16  C1x C    33.5485  -15.5593
            17  C1x C    26.4930  -19.5726
            18  C1x C    25.3288  -17.5484
            19  O5x O    32.3960  -13.5060
            20  C1y C    25.3288  -18.9056
            21  O1a O    24.1471  -19.5726
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   14  19 2
            19   17  20 1
            20   20  21 1 #Up
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
///
ENTRY       C07636                      Compound
NAME        Iodoquinol
FORMULA     C9H5I2NO
MASS        396.8461
REMARK      Same as: D00581
DBLINKS     CAS: 83-73-8
            PubChem: 9838
            NIKKAJI: J4.643D
ATOM        13
            1   C8y C    28.4900  -13.7200
            2   C8x C    28.4900  -15.1200
            3   C8y C    29.6800  -15.8200
            4   C8y C    30.9400  -15.1200
            5   C8y C    30.9400  -13.7200
            6   C8y C    29.6800  -13.0200
            7   C8x C    32.1300  -15.8200
            8   C8x C    33.3200  -15.1200
            9   C8x C    33.3200  -13.7200
            10  N5x N    32.1300  -13.0200
            11  O1a O    29.6800  -11.6200
            12  X   I    27.3000  -13.0200
            13  X   I    29.6800  -17.2200
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    6  11 1
            13    1  12 1
            14    3  13 1
///
ENTRY       C07637                      Compound
NAME        Diloxanide furoate
FORMULA     C14H11Cl2NO4
MASS        327.0065
REMARK      Same as: D02480
DBLINKS     CAS: 3736-81-0
            PubChem: 9839
            NIKKAJI: J13.314K
ATOM        21
            1   C8y C    23.5482  -16.4072
            2   C8x C    23.5482  -17.8051
            3   C8x C    22.3432  -15.7053
            4   N1c N    24.7531  -15.6993
            5   C8x C    22.3432  -18.5070
            6   C8x C    21.1266  -16.4072
            7   C5a C    25.9639  -16.4013
            8   C1a C    24.7473  -14.3014
            9   C8y C    21.1266  -17.8051
            10  C1c C    27.1689  -15.6936
            11  O5a O    25.9522  -17.7993
            12  O7a O    19.9099  -18.4953
            13  X   Cl   28.3797  -16.3896
            14  X   Cl   27.1630  -14.2897
            15  C7a C    18.6933  -17.7993
            16  C8y C    17.4825  -18.5013
            17  O6a O    18.6875  -16.4013
            18  C8x C    17.0262  -19.8289
            19  O2x O    16.3594  -17.6531
            20  C8x C    15.6283  -19.8055
            21  C8x C    15.2130  -18.4661
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   12  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 2
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21    6   9 2
            22   20  21 2
///
ENTRY       C07638            Obsolete  Compound
NAME        Transferred to D00582
///
ENTRY       C07639                      Compound
NAME        3,3',5'-Triiodo-L-thyronine;
            3,3',5'-Triiodothyronine;
            Reverse triiodothyronine;
            rT3
FORMULA     C15H12I3NO4
MASS        650.79
COMMENT     inactive form of thyroid hormone
REACTION    R07230
ENZYME      1.97.1.11
DBLINKS     CAS: 5817-39-0
            PubChem: 9841
            ChEBI: 28774
            NIKKAJI: J402.028F
ATOM        23
            1   C8y C    29.3943  -19.5655
            2   O2a O    30.6111  -20.2642
            3   C8y C    29.3943  -18.1680
            4   C8x C    28.1946  -20.2642
            5   C8y C    31.8224  -20.9688
            6   C8x C    28.1946  -17.4633
            7   X   I    30.6111  -17.4633
            8   C8x C    26.9776  -19.5655
            9   C8x C    33.0394  -20.2642
            10  C8x C    31.8224  -22.3663
            11  C8y C    26.9776  -18.1680
            12  C8y C    34.2505  -20.9688
            13  C8y C    33.0394  -23.0651
            14  C1b C    25.7665  -17.4633
            15  C8y C    34.2505  -22.3663
            16  X   I    35.4618  -20.2642
            17  X   I    33.0394  -24.4567
            18  C1c C    24.5495  -18.1680
            19  O1a O    35.4618  -23.0651
            20  C6a C    23.3382  -17.4633
            21  N1a N    24.5495  -19.5655
            22  O6a O    22.1214  -18.1680
            23  O6a O    23.3382  -16.0659
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   20  22 1
            22   20  23 2
            23    8  11 2
            24   13  15 2
///
ENTRY       C07640                      Compound
NAME        Methyl-CCNU;
            Semustine;
            1-(2-Chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea
FORMULA     C10H18ClN3O2
MASS        247.1088
REMARK      Same as: D05822
DBLINKS     CAS: 13909-09-6
            PubChem: 9842
            NIKKAJI: J8.456E
ATOM        16
            1   C1y C    36.8900  -18.8300
            2   N1b N    38.0800  -19.4600
            3   C1x C    35.6300  -19.5300
            4   C1x C    36.8900  -17.4300
            5   C5a C    39.2700  -18.8300
            6   C1x C    34.4400  -18.8300
            7   C1x C    35.6300  -16.6600
            8   N1c N    40.4600  -19.5300
            9   O5a O    39.2700  -17.4300
            10  C1y C    34.4400  -17.4300
            11  C1b C    41.7200  -18.8300
            12  N2b N    40.4600  -20.9300
            13  C1a C    33.1800  -16.7300
            14  C1b C    42.9100  -19.5300
            15  O3a O    39.2700  -21.5600
            16  X   Cl   44.1000  -18.8300
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16    7  10 1
///
ENTRY       C07641                      Compound
NAME        Thiotepa
FORMULA     C6H12N3PS
MASS        189.049
REMARK      Same as: D00583
COMMENT     alkylating agent
DBLINKS     CAS: 52-24-4
            PubChem: 9843
            NIKKAJI: J2.307H
ATOM        11
            1   P1a P    24.9258  -18.5335
            2   N1y N    26.3230  -18.5335
            3   N1y N    23.5287  -18.5277
            4   N1y N    24.9200  -17.1364
            5   S0  S    24.9200  -19.9365
            6   C1x C    27.5332  -19.2350
            7   C1x C    27.5272  -17.8320
            8   C1x C    22.3128  -17.8262
            9   C1x C    22.3185  -19.2350
            10  C1x C    25.6098  -15.9203
            11  C1x C    24.2068  -15.8680
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    6   7 1
            12    8   9 1
            13   10  11 1
///
ENTRY       C07642                      Compound
NAME        Triethylenemelamine;
            Trisaziridinyltriazine
FORMULA     C9H12N6
MASS        204.1123
PATHWAY     map07040  Antineoplastics - alkylating agents
DBLINKS     CAS: 51-18-3
            PubChem: 9844
            ChEBI: 27919
            NIKKAJI: J4.112B
ATOM        15
            1   C8y C    27.6365  -18.3352
            2   N1y N    26.4211  -19.0363
            3   N5x N    27.6365  -16.9389
            4   N5x N    28.8517  -19.0363
            5   C1x C    25.7142  -20.2517
            6   C1x C    25.0188  -19.0247
            7   C8y C    28.8517  -16.2437
            8   C8y C    30.0552  -18.3352
            9   N1y N    28.8342  -14.8414
            10  N5x N    30.0552  -16.9389
            11  N1y N    31.2589  -19.0423
            12  C1x C    28.1272  -13.6377
            13  C1x C    29.5352  -13.6319
            14  C1x C    32.6552  -19.0423
            15  C1x C    31.9484  -20.2575
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 1
            15    5   6 1
            16    8  10 2
            17   12  13 1
            18   14  15 1
///
ENTRY       C07643                      Compound
NAME        4-Hydroxycyclophosphamide
FORMULA     C7H15Cl2N2O3P
MASS        276.0197
REACTION    R08275 R08277 R08278
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.14.14.1
DBLINKS     CAS: 40277-05-2
            PubChem: 9845
            NIKKAJI: J65.704B
ATOM        15
            1   P1a P    23.9223  -16.5904
            2   N1c N    23.9106  -15.1928
            3   N1x N    25.2202  -17.2745
            4   O2x O    22.7177  -17.3154
            5   O3b O    22.7060  -15.8887
            6   C1b C    25.1211  -14.4910
            7   C1b C    22.7060  -14.4910
            8   C1y C    25.1796  -18.6720
            9   C1x C    22.7411  -18.7247
            10  C1b C    26.3315  -15.1811
            11  C1b C    21.4955  -15.1928
            12  C1x C    23.9749  -19.4030
            13  O1a O    26.3783  -19.3679
            14  X   Cl   27.5360  -14.4853
            15  X   Cl   20.2851  -14.4910
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 1
            13   10  14 1
            14   11  15 1
            15    9  12 1
///
ENTRY       C07644                      Compound
NAME        4-Ketocyclophosphamide
FORMULA     C7H13Cl2N2O3P
MASS        274.0041
REACTION    R08277
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.14.14.1
DBLINKS     CAS: 27046-19-1
            PubChem: 9846
            NIKKAJI: J78.702G
ATOM        15
            1   P1a P    23.9281  -16.5904
            2   N1c N    23.9223  -15.1872
            3   N1x N    25.1560  -17.2803
            4   O2x O    22.7179  -17.2977
            5   O3b O    22.7121  -15.8888
            6   C1b C    25.1209  -14.4797
            7   C1b C    22.7062  -14.5031
            8   C5x C    25.1617  -18.6832
            9   C1x C    22.7296  -18.7066
            10  C1b C    26.3368  -15.1638
            11  C1b C    21.5077  -15.2106
            12  C1x C    23.9515  -19.4024
            13  O5x O    26.3662  -19.3790
            14  X   Cl   27.5413  -14.4623
            15  X   Cl   20.2917  -14.5208
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13   10  14 1
            14   11  15 1
            15    9  12 1
///
ENTRY       C07645                      Compound
NAME        Aldophosphamide
FORMULA     C7H15Cl2N2O3P
MASS        276.0197
REACTION    R08278 R08279 R08280 R08281 R08282 R08283
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.1.1.1         1.2.1.5         2.5.1.18
DBLINKS     CAS: 35144-64-0
            PubChem: 9847
            NIKKAJI: J415.698F
ATOM        15
            1   N1c N    25.6664  -14.0724
            2   P1a P    25.6723  -15.4762
            3   C1b C    26.8714  -13.3705
            4   C1b C    24.4556  -13.3705
            5   O2b O    24.4673  -16.1956
            6   N1a N    26.9065  -16.1547
            7   O3b O    24.4556  -14.7743
            8   C1b C    28.0821  -14.0666
            9   C1b C    23.2448  -14.0724
            10  C1b C    24.4907  -17.5936
            11  X   Cl   29.2929  -13.3647
            12  X   Cl   22.0400  -13.3705
            13  C1b C    25.7132  -18.2779
            14  C4a C    26.9123  -17.5585
            15  O4a O    28.1347  -18.2370
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 2
///
ENTRY       C07646                      Compound
NAME        Carboxyphosphamide;
            Carboxycyclophosphamide
FORMULA     C7H15Cl2N2O4P
MASS        292.0146
REACTION    R08282 R08283 R08284
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.2.1.5
DBLINKS     CAS: 22788-18-7
            PubChem: 9848
            NIKKAJI: J16.758D
ATOM        16
            1   N1c N    23.8587  -14.1235
            2   P1a P    23.8704  -15.5214
            3   C1b C    25.0694  -13.4216
            4   C1b C    22.6481  -13.4216
            5   O2b O    22.6598  -16.2466
            6   N1a N    25.0986  -16.2056
            7   O3b O    22.6481  -14.8195
            8   C1b C    26.2741  -14.1118
            9   C1b C    21.4432  -14.1235
            10  C1b C    22.6832  -17.6444
            11  X   Cl   27.4848  -13.4159
            12  X   Cl   20.2325  -13.4216
            13  C1b C    23.9054  -18.3228
            14  C6a C    23.9288  -19.7206
            15  O6a O    22.7240  -20.4401
            16  O6a O    25.1512  -20.4050
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
///
ENTRY       C07647                      Compound
NAME        Phosphoramide mustard;
            Phosphamide mustard
FORMULA     C4H11Cl2N2O2P
MASS        219.9935
REACTION    R08279
PATHWAY     ko00982  Drug metabolism - cytochrome P450
DBLINKS     CAS: 10159-53-2
            PubChem: 9849
            ChEBI: 8163
            NIKKAJI: J227.454J
ATOM        11
            1   N1c N    23.8758  -15.8550
            2   P1a P    23.8642  -17.2548
            3   C1b C    22.6627  -15.1552
            4   C1b C    25.0830  -15.1611
            5   N1a N    25.2698  -17.2548
            6   O1c O    23.8583  -18.6603
            7   O3b O    22.4645  -17.2548
            8   C1b C    21.4497  -15.8550
            9   C1b C    26.2963  -15.8610
            10  X   Cl   20.2365  -15.1552
            11  X   Cl   27.5093  -15.1728
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     8  10 1
            10    9  11 1
///
ENTRY       C07648                      Compound
NAME        Thioguanine
FORMULA     C5H5N5S
MASS        167.0266
REMARK      Same as: D08603
REACTION    R08245
PATHWAY     ko00983  Drug metabolism - other enzymes
ENZYME      2.4.2.8
DBLINKS     CAS: 154-42-7
            PubChem: 9850
            KNApSAcK: C00018807
            PDB-CCD: DX4
            NIKKAJI: J21.274A
ATOM        11
            1   C8y C    24.9532  -17.2107
            2   C8y C    24.8889  -15.8068
            3   N5x N    26.0940  -17.9067
            4   N4x N    23.5553  -17.6376
            5   C8y C    26.0940  -15.1107
            6   N5x N    23.5553  -15.3739
            7   C8y C    27.3106  -17.2107
            8   C8x C    22.7306  -16.5087
            9   N5x N    27.3106  -15.8068
            10  S1a S    26.0998  -13.7068
            11  N1a N    28.5274  -17.9009
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    6   8 2
            12    7   9 1
///
ENTRY       C07649                      Compound
NAME        5-FU;
            Fluorouracil;
            5-Fluorouracil
FORMULA     C4H3FN2O2
MASS        130.0179
REMARK      Same as: D00584
REACTION    R08222 R08225 R08226 R08229 R08230 R08231
PATHWAY     ko00983  Drug metabolism - other enzymes
ENZYME      1.3.1.2         1.14.14.1       2.4.2.3         2.4.2.4
            2.4.2.10
DBLINKS     CAS: 51-21-8
            PubChem: 9851
            ChEBI: 46345
            PDB-CCD: URF
            NIKKAJI: J4.489J
ATOM        9
            1   C8y C    20.7957  -18.3013
            2   C8y C    19.5791  -19.0057
            3   N4x N    22.0068  -19.0057
            4   O5x O    20.7843  -16.8981
            5   C8x C    19.5791  -20.4030
            6   X   F    18.3622  -18.3013
            7   C8y C    22.0068  -20.4030
            8   N4x N    20.7957  -21.1017
            9   O5x O    23.2061  -21.1017
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 2
            9     7   8 1
///
ENTRY       C07650                      Compound
NAME        Gemcitabine
FORMULA     C9H11F2N3O4
MASS        263.0718
REMARK      Same as: D02368
DBLINKS     CAS: 95058-81-4
            PubChem: 9852
            ChEBI: 175901
            PDB-CCD: GEO
            NIKKAJI: J357.909C
ATOM        18
            1   C1y C    24.2900  -18.2000
            2   N4y N    25.6900  -17.1500
            3   C1z C    23.9400  -19.5300
            4   O2x O    23.1700  -17.3600
            5   C8y C    26.8800  -16.5200
            6   C8x C    24.5000  -16.4500
            7   C1y C    22.4700  -19.5300
            8   X   F    23.9400  -20.9300
            9   X   F    25.2000  -19.5300
            10  C1y C    22.0500  -18.2000
            11  N5x N    26.8800  -15.0500
            12  O5x O    27.9300  -17.2200
            13  C8x C    24.5000  -14.9800
            14  O1a O    21.6300  -20.5800
            15  C1b C    20.8600  -17.7800
            16  C8y C    25.6900  -14.3500
            17  O1a O    19.8100  -18.8300
            18  N1a N    25.6900  -12.9500
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1 #Down
            14   10  15 1 #Up
            15   11  16 2
            16   15  17 1
            17   16  18 1
            18    7  10 1
            19   13  16 1
///
ENTRY       C07651                      Compound
NAME        WR 1065
FORMULA     C5H14N2S
MASS        134.0878
DBLINKS     CAS: 31098-42-7
            PubChem: 9853
            NIKKAJI: J248.022K
ATOM        8
            1   C1b C     0.3552    0.2069
            2   N1b N    -0.3586   -0.2103
            3   C1b C     1.0724   -0.2069
            4   C1b C    -1.0724    0.2069
            5   C1b C     1.7897    0.2103
            6   C1b C    -1.7897   -0.2103
            7   N1a N     2.5069   -0.2034
            8   S1a S    -2.5069    0.2069
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
///
ENTRY       C07652                      Compound
NAME        Mifepristone;
            RU-486
FORMULA     C29H35NO2
MASS        429.2668
REMARK      Same as: D00585
DBLINKS     CAS: 84371-65-3
            PubChem: 9854
            ChEBI: 50692
            PDB-CCD: 486
            NIKKAJI: J23.743D
ATOM        32
            1   C2y C    24.5408  -18.3925
            2   C1y C    25.7249  -19.0925
            3   C1y C    24.5467  -17.0217
            4   C2y C    23.3450  -19.0808
            5   C1y C    26.9791  -18.4099
            6   C1x C    25.7249  -20.4632
            7   C1x C    25.7483  -16.3508
            8   C8y C    23.3683  -16.3275
            9   C2y C    23.3392  -20.4515
            10  C1x C    22.1551  -18.3867
            11  C1z C    26.9267  -17.0451
            12  C1x C    29.2774  -18.4392
            13  C1x C    24.5234  -21.1458
            14  C8x C    23.3859  -14.9625
            15  C8x C    22.1725  -17.0101
            16  C2x C    22.1551  -21.1399
            17  C1x C    20.9650  -19.0808
            18  C1z C    28.1225  -16.3799
            19  C1a C    26.9500  -15.7500
            20  C1x C    29.2950  -17.0742
            21  C8x C    22.1959  -14.2625
            22  C8x C    20.9884  -16.3158
            23  C5x C    20.9650  -20.4515
            24  C3b C    29.2483  -15.6801
            25  C8y C    21.0000  -14.9451
            26  O5x O    19.7751  -21.1399
            27  C3b C    30.4208  -14.9625
            28  N1c N    19.8159  -14.2392
            29  C1a C    31.5932  -14.2392
            30  C1a C    19.8276  -12.8684
            31  C1a C    18.6201  -14.9217
            32  O1a O    28.1225  -14.6999
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14    8  15 1
            15    9  16 2
            16   10  17 1
            17   11  18 1
            18   11  19 1 #Up
            19   12  20 1
            20   14  21 1
            21   15  22 2
            22   16  23 1
            23   18  24 1 #Down
            24   21  25 2
            25   23  26 2
            26   24  27 3
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1
            31    7  11 1
            32    9  13 1
            33   17  23 1
            34   18  20 1
            35   22  25 1
            36   18  32 1 #Up
///
ENTRY       C07653                      Compound
NAME        Flutamide
FORMULA     C11H11F3N2O3
MASS        276.0722
REMARK      Same as: D00586
PATHWAY     ko05200  Pathways in cancer
            ko05215  Prostate cancer
DBLINKS     CAS: 13311-84-7
            PubChem: 9855
            ChEBI: 5132
            NIKKAJI: J8.099C
ATOM        19
            1   C8x C    37.4824  -21.0933
            2   C8y C    38.6779  -20.4604
            3   C8x C    36.2166  -20.4604
            4   C8y C    38.6779  -19.0539
            5   N2b N    39.8733  -21.0933 #+
            6   C8y C    36.2166  -19.0539
            7   C8x C    37.4824  -18.3507
            8   O3a O    39.8733  -22.4997
            9   O3a O    41.1391  -20.3901 #-
            10  N1b N    35.0211  -18.3507
            11  C5a C    33.8257  -19.0539
            12  C1c C    32.6302  -18.3507
            13  O5a O    33.8257  -20.3901
            14  C1a C    31.3644  -19.0539
            15  C1a C    32.6302  -16.9443
            16  C1d C    39.8987  -18.3557
            17  X   F    41.1167  -17.6524
            18  X   F    39.1955  -17.1377
            19  X   F    40.6020  -19.5737
BOND        19
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
            13   12  14 1
            14   12  15 1
            15    6   7 1
            16    4  16 1
            17   16  17 1
            18   16  18 1
            19   16  19 1
///
ENTRY       C07654                      Compound
NAME        Methacycline;
            Metacycline
FORMULA     C22H22N2O8
MASS        442.1376
REMARK      Same as: D04972
DBLINKS     CAS: 914-00-1
            PubChem: 9856
            NIKKAJI: J7.166H
ATOM        32
            1   C8x C    26.0400  -17.2200
            2   C8x C    26.0400  -18.6200
            3   C8y C    27.2300  -19.3200
            4   C8y C    28.4900  -18.6200
            5   C8y C    28.4900  -17.2200
            6   C8x C    27.2300  -16.5200
            7   C5x C    29.6800  -19.3200
            8   C2y C    30.8700  -18.6200
            9   C1y C    30.8700  -17.2200
            10  C2y C    29.6800  -16.5200
            11  C2y C    32.1300  -19.3200
            12  C1z C    33.3200  -18.6200
            13  C1y C    33.3200  -17.2200
            14  C1y C    32.1300  -16.5200
            15  C5x C    34.5100  -19.3200
            16  C2y C    35.7700  -18.6200
            17  C2y C    35.7700  -17.2200
            18  C1y C    34.5100  -16.5200
            19  C2a C    29.6800  -15.1200
            20  O5x O    29.6800  -20.7200
            21  O5x O    34.5100  -20.7200
            22  O1a O    27.2300  -20.7200
            23  O1a O    32.1300  -20.7200
            24  C5a C    36.9600  -19.3200
            25  N1a N    38.1500  -18.6200
            26  O5a O    36.9600  -20.7200
            27  O1a O    36.9600  -16.5200
            28  O1a O    32.1300  -14.9100
            29  N1c N    34.5100  -14.3500
            30  O1a O    33.3200  -20.0200
            31  C1a C    35.7000  -13.6500
            32  C1a C    33.3200  -13.6500
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17   12  15 1
            18   15  16 1
            19   16  17 2
            20   17  18 1
            21   13  18 1
            22   10  19 2
            23    7  20 2
            24   15  21 2
            25    3  22 1
            26   11  23 1
            27   16  24 1
            28   24  25 1
            29   24  26 2
            30   17  27 1
            31   14  28 1 #Down
            32   18  29 1 #Down
            33   12  30 1 #Down
            34   29  31 1
            35   29  32 1
///
ENTRY       C07655                      Compound
NAME        Streptobiosamine
FORMULA     C13H23NO9
MASS        337.1373
DBLINKS     CAS: 126-05-6
            PubChem: 9857
            NIKKAJI: J5.379A
ATOM        23
            1   C1z C    -0.0379    0.9862
            2   C1y C     0.7897    0.9862
            3   C1y C    -0.2931    1.7690
            4   C4a C    -0.8414    0.7724
            5   O1a O    -0.4586    0.2724
            6   O2a O     0.9966    0.1897
            7   C1y C     1.0448    1.7690
            8   O2x O     0.3759    2.2586
            9   C1a C    -1.0103    2.1862
            10  O4a O    -1.5586    1.1862
            11  C1y C     0.7828   -0.6103
            12  O1a O     1.6276    2.3621
            13  C1y C     0.7862   -1.4379
            14  O2x O     0.0621   -0.1966
            15  C1y C     0.0690   -1.8517
            16  N1b N     1.4966   -1.8483
            17  C1y C    -0.6483   -0.6103
            18  C1y C    -0.6483   -1.4379
            19  O1a O     0.0621   -2.6724
            20  C1a C     2.2103   -1.4310
            21  C1b C    -1.3655   -0.1966
            22  O1a O    -1.3655   -1.8414
            23  O1a O    -2.0828   -0.6069
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1 #Down
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 2
            10   11   6 1 #Up
            11    7  12 1 #Up
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1 #Up
            16   14  17 1
            17   15  18 1
            18   15  19 1 #Down
            19   16  20 1
            20   17  21 1 #Down
            21   18  22 1 #Up
            22   21  23 1
            23    7   8 1
            24   17  18 1
///
ENTRY       C07656                      Compound
NAME        Gentamicin C1
FORMULA     C21H43N5O7
MASS        477.3162
COMMENT     Component of Gentamicin C  [CPD:C01918]
DBLINKS     CAS: 25876-10-2
            PubChem: 9858
            ChEBI: 27412
            NIKKAJI: J37.113K
ATOM        33
            1   C1x C    20.6245  -19.2856
            2   C1z C    20.6245  -20.6834
            3   C1y C    21.8349  -21.3823
            4   C1y C    23.0455  -20.6834
            5   C1y C    23.0455  -19.2856
            6   O2x O    21.8349  -18.5868
            7   O2a O    24.2746  -18.5758
            8   C1y C    25.4851  -17.8769
            9   C1y C    26.7239  -18.5923
            10  C1x C    27.9345  -17.8935
            11  C1y C    27.9347  -16.4957
            12  C1y C    26.6959  -15.7804
            13  C1y C    25.4853  -16.4791
            14  O1a O    24.2746  -21.3933
            15  C1a C    20.2628  -22.0335
            16  O1a O    19.2267  -20.6834
            17  N1b N    21.8349  -22.7799
            18  C1a C    20.6077  -23.4886
            19  N1a N    26.7237  -19.9844
            20  O1a O    24.3032  -15.7963
            21  N1a N    29.1686  -15.7833
            22  O2a O    26.6961  -14.3935
            23  C1y C    27.9132  -13.6910
            24  O2x O    29.1098  -14.3823
            25  C1y C    30.3205  -13.6837
            26  C1x C    30.3208  -12.2860
            27  C1x C    29.1242  -11.5947
            28  C1y C    27.9135  -12.2932
            29  C1c C    31.5494  -14.3936
            30  C1a C    32.7432  -13.7046
            31  N1b N    31.5491  -15.7910
            32  C1a C    32.7429  -16.4807
            33  N1a N    26.6894  -11.5860
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1 #Down
            8     8   7 1 #Down
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    4  14 1 #Down
            16    2  15 1 #Down
            17    2  16 1 #Up
            18    3  17 1 #Up
            19   17  18 1
            20    9  19 1 #Up
            21   13  20 1 #Up
            22   11  21 1 #Up
            23   12  22 1 #Down
            24   23  22 1 #Down
            25   23  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   25  29 1
            32   29  30 1 #Up
            33   29  31 1
            34   31  32 1
            35   28  33 1 #Down
///
ENTRY       C07657                      Compound
NAME        Netilmicin
FORMULA     C21H41N5O7
MASS        475.3006
REMARK      Same as: D08268
DBLINKS     CAS: 56391-56-1
            PubChem: 9859
            ChEBI: 7528
            NIKKAJI: J236.025J
ATOM        33
            1   C1y C    25.1585  -17.2149
            2   C1y C    26.3632  -17.9224
            3   C1y C    25.1645  -15.8172
            4   O2a O    23.9423  -17.8932
            5   C1x C    27.5794  -17.2323
            6   N1b N    26.3515  -19.3315
            7   C1y C    26.3807  -15.1215
            8   O1a O    23.9598  -15.1098
            9   C1y C    22.7319  -18.6007
            10  C1y C    27.5736  -15.8349
            11  C1b C    27.5502  -20.0392
            12  O2a O    26.4100  -13.7238
            13  C1y C    22.7377  -19.9983
            14  O2x O    21.5155  -17.8990
            15  N1a N    28.9243  -15.4664
            16  C1a C    27.6085  -21.4309
            17  C1y C    27.6262  -13.0340
            18  C1y C    21.5272  -20.6998
            19  O1a O    23.9540  -20.6881
            20  C1x C    20.2993  -18.6124
            21  O2x O    28.8366  -13.7238
            22  C1y C    27.6262  -11.6306
            23  C1z C    20.3053  -20.0098
            24  N1b N    21.5449  -22.0975
            25  C2y C    30.0471  -13.0340
            26  C1x C    28.8366  -10.9289
            27  N1a N    26.4217  -10.9289
            28  C1a C    20.5449  -23.0856
            29  C2x C    30.0471  -11.6306
            30  C1b C    31.2692  -13.7238
            31  N1a N    31.2750  -15.1215
            32  C1a C    19.0893  -20.7230
            33  O1a O    19.0928  -19.3098
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     9   4 1 #Down
            9     5  10 1
            10    6  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Up
            15   11  16 1
            16   17  12 1 #Down
            17   13  18 1
            18   13  19 1 #Down
            19   14  20 1
            20   17  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Up
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   24  28 1
            28   25  29 2
            29   25  30 1
            30   30  31 1
            31    7  10 1
            32   20  23 1
            33   26  29 1
            34   23  32 1
            35   23  33 1 #Up
///
ENTRY       C07658                      Compound
NAME        Sulfadiazine
FORMULA     C10H10N4O2S
MASS        250.0524
REMARK      Same as: D00587
DBLINKS     CAS: 68-35-9
            PubChem: 9860
            ChEBI: 9328
            NIKKAJI: J1.418D
ATOM        17
            1   C8y C    25.0333  -17.0983
            2   S4a S    26.2436  -16.3966
            3   C8x C    25.0392  -18.4959
            4   C8x C    23.8288  -16.3966
            5   N1b N    27.4540  -17.0983
            6   O3c O    27.2259  -15.4086
            7   O3c O    25.2439  -15.4086
            8   C8x C    23.8288  -19.1976
            9   C8x C    22.6184  -17.0866
            10  C8y C    28.6703  -16.3966
            11  C8y C    22.6125  -18.4959
            12  N5x N    28.7344  -14.9935
            13  N5x N    29.8748  -17.0983
            14  N1a N    21.4021  -19.1916
            15  C8x C    29.8748  -14.2918
            16  C8x C    31.0851  -16.4026
            17  C8x C    31.0909  -14.9935
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 2
            16   15  17 2
            17    9  11 1
            18   16  17 1
///
ENTRY       C07659                      Compound
NAME        Sulfathalidine;
            Phthalylsulfathiazole;
            2-[[[4-[(2-Thiazolylamino)sulfonyl]phenyl]amino]carbonyl]benzoic
            acid
FORMULA     C17H13N3O5S2
MASS        403.0297
REMARK      Same as: D02440
DBLINKS     CAS: 85-73-4
            PubChem: 9861
            NIKKAJI: J4.923I
ATOM        27
            1   C8y C    27.3000  -18.1300
            2   C8y C    26.0400  -17.4300
            3   C5a C    28.4900  -17.4300
            4   C8x C    27.3000  -19.5300
            5   C8x C    24.8500  -18.1300
            6   C6a C    26.0400  -16.0300
            7   N1b N    29.6800  -18.1300
            8   O5a O    28.4900  -16.0300
            9   C8x C    26.0400  -20.2300
            10  C8x C    24.8500  -19.5300
            11  O6a O    27.3000  -15.3300
            12  C8y C    30.9400  -17.4300
            13  C8x C    30.9400  -16.0300
            14  C8x C    32.1300  -18.1300
            15  C8x C    32.1300  -15.4000
            16  C8x C    33.3200  -17.5000
            17  C8y C    33.3200  -16.1000
            18  S4a S    34.5800  -15.4000
            19  N1b N    35.7700  -16.1000
            20  O3c O    33.5300  -14.4200
            21  O3c O    35.7700  -14.7000
            22  C8y C    36.9600  -15.4000
            23  O6a O    24.8500  -15.3300
            24  N5x N    38.1500  -16.2400
            25  C8x C    39.2700  -15.4000
            26  C8x C    38.8500  -14.0700
            27  S2x S    37.4500  -14.0700
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   18  21 2
            21   19  22 1
            22    9  10 1
            23   16  17 1
            24    6  23 1
            25   22  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   22  27 1
///
ENTRY       C07660                      Compound
NAME        Levofloxacin;
            Ofloxacin S-(-)-form
FORMULA     C18H20FN3O4
MASS        361.1438
REMARK      Same as: D08120
DBLINKS     CAS: 100986-85-4
            PubChem: 9862
            NIKKAJI: J142.436J
ATOM        26
            1   C8y C    26.9724  -19.4164
            2   C8y C    25.7544  -20.1157
            3   C8y C    26.9667  -18.0235
            4   N4y N    28.1846  -20.1157
            5   C8y C    24.5425  -19.4104
            6   O2x O    25.7544  -21.5199
            7   C8y C    28.1729  -17.3185
            8   C8x C    25.7604  -17.3069
            9   C8x C    29.3909  -19.4104
            10  C1y C    28.1846  -21.5199
            11  N1y N    23.3186  -20.1157
            12  C8y C    24.5425  -18.0061
            13  C1x C    26.9724  -22.2134
            14  C8y C    29.3909  -18.0119
            15  O5x O    28.1670  -15.9257
            16  C1a C    29.3909  -22.2193
            17  C1x C    23.3129  -21.5199
            18  C1x C    22.1066  -19.4047
            19  X   F    23.3186  -17.3185
            20  C6a C    30.5912  -17.3185
            21  C1x C    22.0950  -22.2076
            22  C1x C    20.8303  -20.1039
            23  O6a O    31.7974  -18.0178
            24  O6a O    30.5854  -15.9199
            25  N1y N    20.8887  -21.5083
            26  C1a C    19.6708  -22.2076
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15   10  16 1 #Up
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   14  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   25  26 1
            26    8  12 2
            27    9  14 2
            28   10  13 1
            29   22  25 1
///
ENTRY       C07661                      Compound
NAME        Gatifloxacin;
            AM 1155
FORMULA     C19H22FN3O4
MASS        375.1594
REMARK      Same as: D08011
DBLINKS     CAS: 112811-59-3
            PubChem: 9863
            ChEBI: 5280
            NIKKAJI: J523.172H
ATOM        27
            1   C8y C    29.4634  -15.0276
            2   N4y N    30.6821  -15.7214
            3   C8y C    29.4517  -13.6338
            4   C8y C    28.2561  -15.7390
            5   C1y C    30.6704  -17.1270
            6   C8x C    31.8835  -15.0042
            7   C8y C    30.6529  -12.9281
            8   C8x C    28.2385  -12.9340
            9   C8y C    27.0431  -15.0509
            10  O2a O    28.3085  -17.1504
            11  C1x C    31.3702  -18.3459
            12  C1x C    29.9590  -18.3343
            13  C8y C    31.8718  -13.6105
            14  O5x O    30.6413  -11.5227
            15  C8y C    27.0373  -13.6396
            16  N1y N    25.9116  -15.8264
            17  C1a C    27.3172  -18.1476
            18  C6a C    33.0791  -12.9107
            19  X   F    25.8184  -12.9457
            20  C1x C    25.9116  -17.2259
            21  C1x C    24.6986  -15.1324
            22  O6a O    34.2919  -13.6162
            23  O6a O    33.1431  -11.5110
            24  C1y C    24.7044  -17.9316
            25  C1x C    23.4855  -15.8264
            26  N1x N    23.4855  -17.2259
            27  C1a C    24.6869  -19.3313
BOND        30
            1     9  15 2
            2    11  12 1
            3    25  26 1
            4     1   2 1
            5     1   3 1
            6     1   4 2
            7     2   5 1
            8     2   6 1
            9     3   7 1
            10    3   8 2
            11    4   9 1
            12    4  10 1
            13    5  11 1
            14    5  12 1
            15    6  13 2
            16    7  14 2
            17    8  15 1
            18    9  16 1
            19   10  17 1
            20   13  18 1
            21   15  19 1
            22   16  20 1
            23   16  21 1
            24   18  22 1
            25   18  23 2
            26   20  24 1
            27   21  25 1
            28   24  26 1
            29   24  27 1
            30    7  13 1
///
ENTRY       C07662                      Compound
NAME        Sparfloxacin;
            cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-
            difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
FORMULA     C19H22F2N4O3
MASS        392.166
REMARK      Same as: D00590
DBLINKS     CAS: 110871-86-8
            PubChem: 9864
            ChEBI: 9212
            NIKKAJI: J324.247A
ATOM        28
            1   C8y C    26.0745  -16.6053
            2   C8y C    26.0745  -15.2064
            3   N4y N    27.2868  -17.3048
            4   C8y C    24.8620  -17.3048
            5   C8y C    27.2402  -14.5069
            6   C8y C    24.8620  -14.5069
            7   C1y C    27.2868  -18.7037
            8   C8x C    28.4992  -16.5587
            9   C8y C    23.6496  -16.6053
            10  X   F    24.8620  -18.7037
            11  C8y C    28.4992  -15.1598
            12  O5x O    27.2402  -13.1080
            13  C8y C    23.6496  -15.2064
            14  N1a N    24.8620  -13.1080
            15  C1x C    27.9863  -19.9162
            16  C1x C    26.5407  -19.8695
            17  C6a C    29.6650  -14.4603
            18  X   F    22.4372  -14.5069
            19  O6a O    30.8774  -15.2064
            20  O6a O    29.6650  -13.0614
            21  N1y N    22.4372  -17.3048
            22  C1x C    21.2248  -16.6053
            23  C1y C    20.0124  -17.3048
            24  N1x N    20.0124  -18.7037
            25  C1y C    21.2248  -19.4032
            26  C1x C    22.4372  -18.7037
            27  C1a C    21.2714  -20.8021
            28  C1a C    18.8000  -16.6053
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16   11  17 1
            17   13  18 1
            18   17  19 1
            19   17  20 2
            20    8  11 2
            21    9  13 1
            22   15  16 1
            23    9  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   21  26 1
            30   25  27 1 #Up
            31   23  28 1 #Up
///
ENTRY       C07663                      Compound
NAME        Moxifloxacin
FORMULA     C21H24FN3O4
MASS        401.1751
REMARK      Same as: D08237
DBLINKS     CAS: 151096-09-2
            PubChem: 9865
            NIKKAJI: J1.495.215B
ATOM        29
            1   C8y C    26.7434  -17.1440
            2   N4y N    27.9595  -17.8397
            3   C8y C    25.5333  -17.8456
            4   C8y C    26.7376  -15.7466
            5   C1y C    27.9478  -19.2429
            6   C8x C    29.1638  -17.1323
            7   C8y C    24.3231  -17.1440
            8   O2a O    25.5216  -19.2429
            9   C8y C    27.9478  -15.0393
            10  C8x C    25.5333  -15.0451
            11  C1x C    28.6377  -20.4589
            12  C1x C    27.2346  -20.4414
            13  C8y C    29.1581  -15.7349
            14  N1y N    23.1363  -18.0386
            15  C8y C    24.3231  -15.7466
            16  C1a C    24.3055  -19.9445
            17  O5x O    27.9302  -13.6478
            18  C6a C    30.3624  -15.0393
            19  C1x C    22.3002  -16.9101
            20  C1x C    22.3236  -19.1786
            21  X   F    23.1069  -15.0510
            22  O6a O    31.5668  -15.7466
            23  O6a O    30.3566  -13.6421
            24  C1y C    20.9730  -17.3604
            25  C1y C    20.9847  -18.7517
            26  C1x C    19.7628  -16.6705
            27  N1x N    19.7862  -19.4533
            28  C1x C    18.5643  -17.3778
            29  C1x C    18.5760  -18.7693
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 2
            15    8  16 1
            16    9  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1
            20   15  21 1
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   20  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29    9  13 1
            30   10  15 1
            31   11  12 1
            32   24  25 1
            33   28  29 1
///
ENTRY       C07664                      Compound
NAME        Trovafloxacin
FORMULA     C20H15F3N4O3
MASS        416.1096
REMARK      Same as: D08654
DBLINKS     CAS: 147059-72-1
            PubChem: 9866
            NIKKAJI: J785.495A
ATOM        30
            1   C8y C    20.8546  -15.7456
            2   N4y N    22.0442  -16.4454
            3   C8y C    20.8546  -14.3460
            4   N5x N    19.5949  -16.4454
            5   C8y C    22.0442  -17.8450
            6   C8x C    23.2339  -15.7456
            7   C8y C    21.9743  -13.6462
            8   C8x C    19.5949  -13.6462
            9   C8y C    18.4052  -15.7456
            10  C8y C    23.3039  -18.5448
            11  C8x C    20.8546  -18.5448
            12  C8y C    23.2339  -14.3460
            13  O5x O    21.9743  -12.2465
            14  C8y C    18.4052  -14.3460
            15  N1y N    17.2156  -16.5154
            16  C8x C    23.3039  -20.0144
            17  X   F    24.4936  -17.8450
            18  C8x C    20.8546  -19.9444
            19  C6a C    24.4236  -13.6462
            20  X   F    17.2156  -13.6462
            21  C8y C    22.0442  -20.6442
            22  O6a O    25.6133  -14.3460
            23  O6a O    24.4236  -12.2465
            24  X   F    22.0442  -22.1138
            25  C1x C    15.9097  -16.0116
            26  C1y C    15.0272  -17.0979
            27  C1y C    15.7875  -18.2730
            28  C1x C    17.2100  -17.9130
            29  C1y C    14.3464  -18.2649
            30  N1a N    13.1307  -18.9585
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 1
            17   11  18 2
            18   12  19 1
            19   14  20 1
            20   16  21 2
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24    7  12 1
            25    9  14 1
            26   18  21 1
            27   15  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   15  28 1
            32   26  29 1
            33   29  27 1
            34   29  30 1 #Down
///
ENTRY       C07665                      Compound
NAME        Ethionamide
FORMULA     C8H10N2S
MASS        166.0565
REMARK      Same as: D00591
DBLINKS     CAS: 536-33-4
            PubChem: 9867
            ChEBI: 4885
            NIKKAJI: J2.066D
ATOM        11
            1   C8y C    22.9768  -17.0041
            2   C8x C    21.7643  -17.7035
            3   C8x C    22.9768  -15.6052
            4   C2c C    24.1833  -17.7035
            5   C8y C    20.5461  -17.0041
            6   C8x C    21.7643  -14.9000
            7   N1a N    25.3897  -17.0041
            8   S0  S    24.1717  -19.1024
            9   N5x N    20.5461  -15.6052
            10  C1b C    19.3338  -17.7035
            11  C1a C    18.1213  -17.0041
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10   10  11 1
            11    6   9 2
///
ENTRY       C07666                      Compound
NAME        Dapsone;
            4,4'-Sulfonylbisbenzenamine;
            Diaphenylsulfone
FORMULA     C12H12N2O2S
MASS        248.0619
REMARK      Same as: D00592
DBLINKS     CAS: 80-08-0
            PubChem: 9868
            ChEBI: 4325
            NIKKAJI: J4.247A
ATOM        17
            1   S4a S    21.9800  -14.6136
            2   C8y C    23.1922  -15.3246
            3   C8y C    20.7736  -15.3187
            4   O3c O    20.9776  -13.6228
            5   O3c O    22.9708  -13.6228
            6   C8x C    24.4045  -14.6195
            7   C8x C    23.1922  -16.7234
            8   C8x C    19.5614  -14.6136
            9   C8x C    20.7736  -16.7175
            10  C8x C    25.6050  -15.3187
            11  C8x C    24.4045  -17.4168
            12  C8x C    18.3433  -15.3187
            13  C8x C    19.5614  -17.4168
            14  C8y C    25.6167  -16.7234
            15  C8y C    18.3433  -16.7175
            16  N1a N    26.8174  -17.4285
            17  N1a N    17.1369  -17.4168
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 2
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     6  10 1
            10    7  11 2
            11    8  12 1
            12    9  13 2
            13   10  14 2
            14   12  15 2
            15   14  16 1
            16   15  17 1
            17   11  14 1
            18   13  15 1
///
ENTRY       C07667                      Compound
NAME        Gossypol
FORMULA     C30H30O8
MASS        518.1941
REMARK
REACTION    R08371
PATHWAY     ko00909  Sesquiterpenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 303-45-7
            PubChem: 9869
            LIPIDMAPS: LMPR0103330002
            KNApSAcK: C00003136
            3DMET: B02137
            NIKKAJI: J21.393D
ATOM        38
            1   C8y C    25.8169  -15.1752
            2   C8y C    25.8112  -16.5789
            3   C8y C    24.6112  -14.4703
            4   C8x C    27.0343  -14.4762
            5   C8y C    24.6112  -17.2721
            6   C8y C    27.0227  -17.2778
            7   C8y C    23.3940  -15.1752
            8   C1c C    24.6112  -13.0724
            9   C8y C    28.2459  -15.1868
            10  C8y C    23.3940  -16.5789
            11  C4a C    24.6112  -18.6758
            12  C8y C    28.3100  -16.5905
            13  O1a O    27.0169  -18.6815
            14  O1a O    22.1767  -14.4703
            15  C1a C    25.8286  -12.3793
            16  C1a C    23.3998  -12.3736
            17  C1a C    29.4574  -14.4879
            18  O1a O    22.1767  -17.2778
            19  O4a O    23.3998  -19.3805
            20  C8y C    29.4457  -17.2895
            21  C8y C    30.6573  -16.5964
            22  C8y C    29.5041  -18.6874
            23  C8y C    31.8631  -17.3011
            24  O1a O    30.6573  -15.1985
            25  C8x C    30.6398  -19.3980
            26  C1a C    28.2226  -19.3864
            27  C8y C    31.8571  -18.6932
            28  C8y C    33.0803  -16.6079
            29  C8y C    33.0688  -19.4038
            30  C8y C    34.2860  -17.3069
            31  C4a C    33.0862  -15.2102
            32  C8y C    34.2802  -18.7048
            33  C1c C    33.0629  -20.8017
            34  O1a O    35.5033  -16.6196
            35  O4a O    34.3035  -14.5112
            36  O1a O    35.4917  -19.4154
            37  C1a C    31.8455  -21.4949
            38  C1a C    34.2743  -21.5064
BOND        41
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16    9  17 1
            17   10  18 1
            18   11  19 2
            19   12  20 1
            20   20  21 2
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   22  25 2
            25   22  26 1
            26   23  27 2
            27   23  28 1
            28   27  29 1
            29   28  30 2
            30   28  31 1
            31   29  32 2
            32   29  33 1
            33   30  34 1
            34   31  35 2
            35   32  36 1
            36   33  37 1
            37   33  38 1
            38    7  10 1
            39    9  12 1
            40   25  27 1
            41   30  32 1
///
ENTRY       C07668                      Compound
NAME        Apraclonidine
FORMULA     C9H10Cl2N4
MASS        244.0283
REMARK      Same as: D07461
DBLINKS     CAS: 66711-21-5
            PubChem: 9870
            ChEBI: 2788
            NIKKAJI: J247.956G
ATOM        15
            1   C8y C    24.8720  -18.3329
            2   C8y C    24.8720  -19.7306
            3   C8y C    23.6613  -17.6310
            4   N1b N    26.0827  -17.6310
            5   C8x C    23.6613  -20.4325
            6   X   Cl   26.0827  -20.4325
            7   C8x C    22.4447  -18.3329
            8   X   Cl   23.6613  -16.2332
            9   C2y C    27.2932  -18.3386
            10  C8y C    22.4447  -19.7306
            11  N1x N    28.4279  -17.5140
            12  N2x N    27.7261  -19.6664
            13  N1a N    21.2340  -20.4325
            14  C1x C    29.5626  -18.3386
            15  C1x C    29.1240  -19.6664
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15    7  10 2
            16   14  15 1
///
ENTRY       C07669                      Compound
NAME        Glimepiride
FORMULA     C24H34N4O5S
MASS        490.225
REMARK      Same as: D00593
DBLINKS     CAS: 93479-97-1
            PubChem: 9871
            ChEBI: 5383
            NIKKAJI: J35.096F
ATOM        34
            1   N1y N    28.5146  -13.6871
            2   C5x C    29.6588  -14.5054
            3   C1x C    28.9428  -12.3382
            4   C5a C    27.2872  -14.3903
            5   C2y C    30.7967  -13.6743
            6   O5x O    29.6781  -15.8478
            7   C2y C    30.3557  -12.3319
            8   N1b N    26.0662  -13.6806
            9   O5a O    27.2872  -15.7966
            10  C1b C    31.8899  -14.2879
            11  C1a C    31.1738  -11.1876
            12  C1b C    24.8516  -14.3840
            13  C1a C    32.9638  -13.6424
            14  C1b C    23.6306  -13.6806
            15  C8y C    22.4097  -14.3840
            16  C8x C    22.4032  -15.7966
            17  C8x C    21.1822  -13.6806
            18  C8x C    21.1822  -16.4998
            19  C8x C    19.9676  -14.3840
            20  C8y C    19.9741  -15.7966
            21  S4a S    18.7529  -16.4998
            22  N1b N    17.5257  -15.7903
            23  O3c O    18.7466  -17.9063
            24  O3c O    18.7722  -15.0616
            25  C5a C    16.3047  -16.4935
            26  N1b N    15.0901  -15.7903
            27  O5a O    16.3047  -17.9063
            28  C1y C    13.8691  -16.4935
            29  C1x C    13.8691  -17.9063
            30  C1x C    12.6480  -15.7903
            31  C1x C    12.6480  -18.6095
            32  C1x C    11.4207  -16.4935
            33  C1y C    11.4207  -17.9063
            34  C1a C    10.2061  -18.6095
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   33  34 1
            34    5   7 2
            35   19  20 1
            36   32  33 1
///
ENTRY       C07670                      Compound
NAME        Repaglinide
FORMULA     C27H36N2O4
MASS        452.2675
REMARK      Same as: D00594
DBLINKS     CAS: 135062-02-1
            PubChem: 9872
            NIKKAJI: J555.407A
ATOM        33
            1   C8y C    29.5484  -19.4440
            2   C8y C    29.5543  -20.8486
            3   N1y N    28.3361  -18.7446
            4   C8x C    30.7608  -18.7446
            5   C1c C    28.3478  -21.5481
            6   C8x C    30.7608  -21.5423
            7   C1x C    28.3361  -17.3457
            8   C1x C    27.1296  -19.4497
            9   C8x C    31.9790  -19.4440
            10  N1b N    27.1296  -20.8486
            11  C1b C    28.3478  -22.9469
            12  C8x C    31.9790  -20.8486
            13  C1x C    27.1238  -16.6520
            14  C1x C    25.9114  -18.7503
            15  C5a C    25.9173  -21.5481
            16  C1c C    29.5543  -23.6521
            17  C1x C    25.9114  -17.3514
            18  C1b C    24.7049  -20.8486
            19  O5a O    25.9173  -22.9469
            20  C1a C    29.5543  -25.0569
            21  C1a C    30.7666  -22.9469
            22  C8y C    23.4867  -21.5481
            23  C8x C    22.2744  -20.8486
            24  C8x C    23.4867  -22.9469
            25  C8y C    21.0679  -21.5538
            26  C8x C    22.2744  -23.6521
            27  C8y C    21.0562  -22.9469
            28  O2a O    19.8556  -20.8603
            29  C6a C    19.8497  -23.6521
            30  C1b C    18.6432  -21.5538
            31  O6a O    18.6375  -22.9410
            32  O6a O    19.9140  -25.0510
            33  C1a C    17.4309  -20.8603
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1
            21   18  22 1
            22   22  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33    9  12 2
            34   14  17 1
            35   26  27 1
///
ENTRY       C07671                      Compound
NAME        Histrelin
FORMULA     C66H86N18O12
MASS        1322.6673
REMARK      Same as: D02369
COMMENT     gonadotropin-releasing hormone (GnRH) analog
DBLINKS     CAS: 76712-82-8
            PubChem: 9873
            NIKKAJI: J39.173E
ATOM        96
            1   C8y C    17.3849  -12.6731
            2   C8y C    17.8294  -11.3483
            3   C1b C    16.1830  -13.3731
            4   C8x C    18.5107  -13.5056
            5   C8y C    19.2110  -11.3673
            6   C8x C    17.1484  -10.1371
            7   C1c C    16.1830  -14.7640
            8   N4x N    19.6462  -12.6920
            9   C8x C    19.9206  -10.1657
            10  C8x C    17.8484   -8.9449
            11  N1b N    14.9815  -15.4643
            12  C5a C    17.3849  -15.4643
            13  C8x C    19.2393   -8.9638
            14  C5a C    13.7703  -14.7640
            15  N1b N    18.5958  -14.7640
            16  O5a O    17.3849  -16.8552
            17  C1c C    12.5780  -15.4643
            18  O5a O    13.7703  -13.3731
            19  C1c C    19.8070  -15.4643
            20  C1b C    12.5780  -16.8552
            21  N1b N    11.3671  -14.7640
            22  C5a C    21.0088  -14.7640
            23  C1b C    19.8070  -16.8552
            24  C8y C    13.7703  -17.5458
            25  C5a C    10.1653  -15.4643
            26  N1b N    22.2008  -15.4643
            27  O5a O    21.0088  -13.3731
            28  O1a O    21.0088  -17.5458
            29  C8x C    15.0476  -16.9781
            30  N5x N    13.7911  -18.9367
            31  C1y C     8.9544  -14.7640
            32  O5a O    10.1653  -16.8552
            33  C1c C    23.4120  -14.7640
            34  N4x N    15.9750  -18.0189
            35  C8x C    15.2844  -19.2301
            36  C1x C     7.6957  -15.3224
            37  N1x N     8.8311  -13.3731
            38  C1b C    23.4120  -13.3731
            39  C5a C    24.6139  -15.4643
            40  C1x C     6.7685  -14.2816
            41  C5x C     7.4688  -13.0798
            42  C8y C    24.5439  -12.6731
            43  N1b N    25.8154  -14.7640
            44  O5a O    24.6139  -16.8552
            45  O5x O     6.9104  -11.8121
            46  C8x C    25.8058  -13.3731
            47  C8x C    24.6043  -11.2822
            48  C1c C    27.0266  -15.4643
            49  C8x C    27.0170  -12.6731
            50  C8x C    25.8058  -10.6009
            51  C1b C    27.0266  -17.6594
            52  C5a C    28.2282  -14.7640
            53  C8y C    27.0170  -11.2822
            54  C8y C    25.8154  -18.3597
            55  N1b N    29.4298  -15.4643
            56  O5a O    28.2282  -13.3731
            57  O1a O    28.2186  -10.6009
            58  C8x C    24.4339  -18.0757
            59  N5x N    25.9669  -19.7410
            60  C1c C    30.6316  -14.7640
            61  N4y N    23.7432  -19.2965
            62  C8x C    24.6989  -20.3277
            63  C5a C    31.8332  -15.4643
            64  C1b C    30.6316  -13.3731
            65  C1b C    22.3523  -19.4573
            66  N1b N    33.0348  -14.7640
            67  O5a O    31.8332  -16.8552
            68  C1c C    31.8332  -12.6731
            69  C8y C    21.7942  -20.7346
            70  C1c C    34.2460  -15.4643
            71  C1a C    31.8332  -11.2822
            72  C1a C    33.0348  -13.3731
            73  C8x C    20.4033  -20.8954
            74  C8x C    22.6267  -21.8604
            75  C5a C    35.4572  -14.7640
            76  C1b C    34.2460  -16.8552
            77  C8x C    19.8449  -22.1823
            78  C8x C    22.0686  -23.1474
            79  N1y N    36.6587  -15.4643
            80  O5a O    35.4572  -13.3731
            81  C1b C    33.0348  -17.5458
            82  C8x C    20.6776  -23.3082
            83  C1y C    38.0497  -15.4453
            84  C1x C    36.2518  -16.7891
            85  C1b C    33.0348  -18.9367
            86  C1x C    38.4945  -16.7605
            87  C5a C    39.2512  -14.7451
            88  C1x C    37.3779  -17.5837
            89  N1b N    31.8332  -19.6370
            90  N1b N    40.4531  -15.4453
            91  O5a O    39.2512  -13.3542
            92  C2c C    30.6316  -18.9367
            93  C1b C    40.4435  -16.8362
            94  N1a N    29.4298  -19.6370
            95  N2a N    30.6316  -17.5458
            96  C1a C    41.6799  -17.5569
BOND        103
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1
            12    9  13 2
            13   11  14 1
            14   12  15 1
            15   12  16 2
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   22  27 2
            27   23  28 1
            28   24  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   30  35 2
            35   31  36 1
            36   31  37 1
            37   33  38 1
            38   33  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   39  43 1
            43   39  44 2
            44   41  45 2
            45   42  46 2
            46   42  47 1
            47   43  48 1
            48   46  49 1
            49   47  50 2
            50   48  51 1
            51   48  52 1
            52   49  53 2
            53   51  54 1
            54   52  55 1
            55   52  56 2
            56   53  57 1
            57   54  58 2
            58   54  59 1
            59   55  60 1
            60   58  61 1
            61   59  62 2
            62   60  63 1
            63   60  64 1
            64   61  65 1
            65   63  66 1
            66   63  67 2
            67   64  68 1
            68   65  69 1
            69   66  70 1
            70   68  71 1
            71   68  72 1
            72   69  73 2
            73   69  74 1
            74   70  75 1
            75   70  76 1
            76   73  77 1
            77   74  78 2
            78   75  79 1
            79   75  80 2
            80   76  81 1
            81   77  82 2
            82   79  83 1
            83   79  84 1
            84   81  85 1
            85   83  86 1
            86   83  87 1
            87   84  88 1
            88   85  89 1
            89   87  90 1
            90   87  91 2
            91   89  92 1
            92   90  93 1
            93   92  94 1
            94   92  95 2
            95    5   8 1
            96   10  13 1
            97   34  35 1
            98   40  41 1
            99   50  53 1
            100  61  62 1
            101  78  82 1
            102  86  88 1
            103  93  96 1
///
ENTRY       C07672                      Compound
NAME        Biguanide
FORMULA     C2H7N5
MASS        101.0701
DBLINKS     CAS: 56-03-1
            PubChem: 9874
            ChEBI: 3095
            NIKKAJI: J4.565I
ATOM        7
            1   C2c C    -0.7172    0.0586
            2   N1b N     0.0000    0.4759
            3   N1a N    -1.4379    0.4759
            4   N2a N    -0.7172   -0.7724
            5   C2c C     0.7172    0.0586
            6   N1a N     1.4379    0.4759
            7   N2a N     0.7172   -0.7724
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     5   7 2
///
ENTRY       C07673                      Compound
NAME        Phenformin;
            DBI
FORMULA     C10H15N5
MASS        205.1327
REMARK      Same as: D08351
DBLINKS     CAS: 114-86-3
            PubChem: 9875
            NIKKAJI: J10.592I
ATOM        15
            1   C8y C     1.5310    0.1621
            2   C1b C     0.8138    0.5793
            3   C8x C     1.5276   -0.6621
            4   C8x C     2.2483    0.5862
            5   C1b C     0.0966    0.1621
            6   C8x C     2.2483   -1.0724
            7   C8x C     2.9655    0.1690
            8   N1b N    -0.6207    0.5793
            9   C8x C     2.9655   -0.6621
            10  C2c C    -1.3379    0.1621
            11  N1b N    -2.0552    0.5793
            12  N2a N    -1.3379   -0.6655
            13  C2c C    -2.7759    0.1621
            14  N1a N    -3.4931    0.5793
            15  N2a N    -2.7759   -0.6655
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 1
            14   13  15 2
            15    7   9 1
///
ENTRY       C07674                      Compound
NAME        Buformin;
            1-Butylbiguanide
FORMULA     C6H15N5
MASS        157.1327
REMARK      Same as: D00595
DBLINKS     CAS: 692-13-7
            PubChem: 9876
            NIKKAJI: J9.453F
ATOM        11
            1   N1b N    21.2128  -16.3163
            2   C2c C    19.9976  -17.0197
            3   C1b C    22.4221  -17.0197
            4   N1b N    18.7881  -16.3163
            5   N2a N    19.9976  -18.4210
            6   C1b C    23.6372  -16.3163
            7   C2c C    17.5788  -17.0197
            8   C1b C    24.8465  -17.0197
            9   N1a N    16.3695  -16.3163
            10  N2a N    17.5788  -18.4210
            11  C1a C    26.0501  -16.3163
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
///
ENTRY       C07675                      Compound
NAME        Pioglitazone
FORMULA     C19H20N2O3S
MASS        356.1195
REMARK      Same as: D08378
DBLINKS     CAS: 111025-46-8
            PubChem: 9877
            ChEBI: 8228
            NIKKAJI: J866.288F
ATOM        25
            1   C1y C    33.0400  -20.3700
            2   C1b C    31.8500  -19.6700
            3   C8y C    30.6600  -20.3700
            4   C8x C    29.4000  -19.6700
            5   C8x C    30.6600  -21.7700
            6   C8x C    28.2100  -20.3700
            7   C8x C    29.4000  -22.4700
            8   C8y C    28.2100  -21.7700
            9   O2a O    27.0200  -22.4700
            10  C1b C    25.6900  -21.7700
            11  C1b C    24.5700  -22.4700
            12  C8y C    23.3800  -21.7700
            13  C8x C    23.3800  -20.3700
            14  N5x N    22.1900  -22.4700
            15  C8x C    22.1900  -19.6700
            16  C8x C    20.9300  -21.7700
            17  C8y C    20.9300  -20.3700
            18  C1b C    19.7400  -19.6700
            19  C1a C    18.5500  -20.3700
            20  C5x C    33.0400  -21.7700
            21  N1x N    34.3700  -22.2600
            22  C5x C    35.1400  -21.0700
            23  S2x S    34.3700  -19.9500
            24  O5x O    36.6100  -21.0700
            25  O5x O    31.8500  -22.6100
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17   17  18 1
            18   18  19 1
            19    7   8 1
            20   16  17 1
            21    1  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25    1  23 1
            26   22  24 2
            27   20  25 2
///
ENTRY       C07676            Obsolete  Compound
NAME        Transferred to D00596
///
ENTRY       C07677                      Compound
NAME        Acebutolol hydrochloride
FORMULA     C18H28N2O4. HCl
MASS        372.1816
REMARK      Same as: D00597
DBLINKS     CAS: 34381-68-5
            PubChem: 9879
            ChEBI: 2380
            NIKKAJI: J365.005G
ATOM        25
            1   C8y C    21.9841  -14.0731
            2   C8y C    20.7938  -14.7732
            3   C8x C    23.2443  -14.7732
            4   O2a O    21.9841  -12.6728
            5   C8x C    20.7938  -16.1735
            6   C5a C    19.5336  -14.0731
            7   C8x C    23.2443  -16.1035
            8   C1b C    23.1743  -11.9727
            9   C8y C    22.0541  -16.8737
            10  C1a C    18.3433  -14.7732
            11  O5a O    19.5336  -12.6728
            12  C1c C    24.3646  -12.6028
            13  N1b N    22.0541  -18.2740
            14  C1b C    25.6248  -11.9026
            15  O1a O    24.3646  -14.0031
            16  C5a C    20.8638  -18.9741
            17  N1b N    26.8151  -12.6028
            18  C1b C    19.6036  -18.2740
            19  O5a O    20.8638  -20.3744
            20  C1c C    28.0053  -11.9026
            21  C1b C    18.4133  -19.0441
            22  C1a C    29.2656  -12.5328
            23  C1a C    28.0053  -10.5024
            24  C1a C    17.2231  -18.3440
            25  X   Cl   31.9262  -16.3136
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 1
            23   21  24 1
            24    7   9 2
///
ENTRY       C07678            Obsolete  Compound
NAME        Transferred to D00598
///
ENTRY       C07679            Obsolete  Compound
NAME        Transferred to D00599
///
ENTRY       C07680            Obsolete  Compound
NAME        Transferred to D00600
///
ENTRY       C07681            Obsolete  Compound
NAME        Transferred to D00601
///
ENTRY       C07682            Obsolete  Compound
NAME        Transferred to D00602
///
ENTRY       C07683            Obsolete  Compound
NAME        Transferred to D00603
///
ENTRY       C07684            Obsolete  Compound
NAME        Transferred to D00604
///
ENTRY       C07685            Obsolete  Compound
NAME        Transferred to D00605
///
ENTRY       C07686            Obsolete  Compound
NAME        Transferred to D00606
///
ENTRY       C07687            Obsolete  Compound
NAME        Transferred to D00607
///
ENTRY       C07688            Obsolete  Compound
NAME        Transferred to D00608
///
ENTRY       C07689            Obsolete  Compound
NAME        Transferred to D00609
///
ENTRY       C07690            Obsolete  Compound
NAME        Transferred to D00610
///
ENTRY       C07691            Obsolete  Compound
NAME        Transferred to D00611
///
ENTRY       C07692            Obsolete  Compound
NAME        Transferred to D00612
///
ENTRY       C07693                      Compound
NAME        Fenoldopam
FORMULA     C16H16ClNO3
MASS        305.0819
REMARK      Same as: D07946
DBLINKS     CAS: 67227-56-9
            PubChem: 9895
            ChEBI: 5002
            NIKKAJI: J23.754J
ATOM        21
            1   C1x C    32.4800  -19.6000
            2   C8y C    31.6400  -18.4800
            3   C8y C    31.9900  -17.1500
            4   C1y C    33.2500  -16.5900
            5   C1x C    33.8800  -19.6000
            6   C1x C    34.5100  -17.2200
            7   N1x N    34.7900  -18.5500
            8   C8x C    30.9400  -16.1700
            9   C8y C    29.5400  -16.5900
            10  C8y C    29.1900  -17.9200
            11  C8y C    30.3100  -18.9000
            12  O1a O    27.8600  -18.3400
            13  O1a O    28.5600  -15.6100
            14  X   Cl   29.9600  -20.3000
            15  C8y C    33.2500  -15.1900
            16  C8x C    34.4400  -14.4900
            17  C8x C    34.4400  -13.0900
            18  C8y C    33.2500  -12.3900
            19  C8x C    31.9900  -13.0900
            20  C8x C    31.9900  -14.4900
            21  O1a O    33.2500  -10.9900
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    9  13 1
            15   11  14 1
            16    4  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
///
ENTRY       C07694            Obsolete  Compound
NAME        Transferred to D00613
///
ENTRY       C07695                      Compound
NAME        Sodium nitroprusside dihydrate
FORMULA     C5FeN6O. 2H2O. 2Na
MASS        297.949
REMARK      Same as: D00614
DBLINKS     CAS: 13755-38-9
            PubChem: 9897
            ChEBI: 9179
            NIKKAJI: J138.834G
ATOM        17
            1   Z   Fe   -0.9310    0.0724 #2-
            2   C3b C     0.0448    0.6690
            3   C3b C    -1.6310    0.5207
            4   C3b C    -0.2345   -0.3862
            5   C3b C    -0.9276    0.7621
            6   C3b C    -1.5931   -0.3517
            7   N2b N    -0.9310   -0.7345
            8   N3a N     0.7069    1.0828
            9   N3a N    -2.3241    0.9759
            10  N3a N     0.4621   -0.8379
            11  N3a N    -0.9241    1.4483
            12  N3a N    -2.2586   -0.7690
            13  O3a O    -0.9276   -1.6448
            14  O0  O     3.7345    0.4793
            15  O0  O     3.7345   -0.7828
            16  Z   Na    1.9966    0.3621 #+
            17  Z   Na    1.9966   -0.8655 #+
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 3
            8     3   9 3
            9     4  10 3
            10    5  11 3
            11    6  12 3
            12    7  13 2
///
ENTRY       C07696            Obsolete  Compound
NAME        Transferred to D00615
///
ENTRY       C07697            Obsolete  Compound
NAME        Transferred to D00616
///
ENTRY       C07698            Obsolete  Compound
NAME        Transferred to D00617
///
ENTRY       C07699                      Compound
NAME        Nisoldipine
FORMULA     C20H24N2O6
MASS        388.1634
REMARK      Same as: D00618
DBLINKS     CAS: 63675-72-9
            PubChem: 9901
            NIKKAJI: J19.554E
ATOM        28
            1   C1y C    23.9681  -15.8359
            2   C8y C    23.9564  -18.2346
            3   C2y C    25.1147  -15.1866
            4   C2y C    22.8213  -15.1866
            5   C8y C    22.8038  -18.8958
            6   C8x C    25.0972  -18.8958
            7   C2y C    25.1147  -13.8642
            8   C7a C    26.2614  -15.8359
            9   C2y C    22.8213  -13.8642
            10  C7a C    21.6862  -15.8359
            11  C8x C    22.8038  -20.2063
            12  N2b N    21.6805  -18.2346 #+
            13  C8x C    25.0972  -20.2063
            14  N1x N    23.9681  -13.2032
            15  C1a C    26.2614  -13.2032
            16  O7a O    27.3965  -15.1866
            17  O6a O    26.2614  -17.1640
            18  C1a C    21.6862  -13.2032
            19  O7a O    20.5454  -15.1866
            20  O6a O    21.6922  -17.0644
            21  C8x C    23.9564  -20.8790
            22  O3a O    23.1841  -17.2400
            23  O3a O    19.8142  -19.4749 #-
            24  C1b C    28.5314  -15.8359
            25  C1a C    19.4046  -15.8359
            26  C1c C    29.6664  -15.1806
            27  C1a C    30.8073  -15.8301
            28  C1a C    29.6605  -13.8642
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 1
            18   10  19 1
            19   10  20 2
            20   11  21 1
            21   12  22 2
            22   12  23 1
            23   16  24 1
            24   19  25 1
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28    9  14 1
            29   13  21 2
///
ENTRY       C07700            Obsolete  Compound
NAME        Transferred to D00619
///
ENTRY       C07701            Obsolete  Compound
NAME        Transferred to D00620
///
ENTRY       C07702            Obsolete  Compound
NAME        Transferred to D00621
///
ENTRY       C07703            Obsolete  Compound
NAME        Transferred to D00622
///
ENTRY       C07704                      Compound
NAME        Moexipril
FORMULA     C27H34N2O7
MASS        498.2366
REMARK      Same as: D08225
DBLINKS     CAS: 103775-10-6
            PubChem: 9906
            NIKKAJI: J557.758F
ATOM        36
            1   C8y C    29.3432  -17.6703
            2   C8y C    29.3432  -16.2735
            3   C1x C    28.1451  -18.3715
            4   C8x C    30.5528  -18.3656
            5   C1x C    28.1336  -15.5781
            6   C8x C    30.5528  -15.5722
            7   N1y N    26.9296  -17.6820
            8   C8y C    31.7624  -17.6643
            9   C1y C    26.9239  -16.2794
            10  C8y C    31.7624  -16.2677
            11  C5a C    25.7199  -18.3832
            12  O2a O    32.9780  -18.3656
            13  C6a C    26.9122  -14.8826
            14  O2a O    32.9721  -15.5665
            15  C1c C    24.5045  -17.6820
            16  O5a O    25.6559  -19.7858
            17  C1a C    34.1877  -17.6643
            18  O6a O    28.1159  -14.1698
            19  O6a O    25.6908  -14.1931
            20  C1a C    34.1818  -16.2677
            21  N1b N    23.2889  -18.3832
            22  C1a C    24.5103  -16.2794
            23  C1c C    22.0792  -17.6877
            24  C1b C    20.8638  -18.3949
            25  C7a C    22.0734  -16.2852
            26  C1b C    19.6483  -17.7053
            27  O7a O    23.2889  -15.5839
            28  O6a O    20.8521  -15.5898
            29  C8y C    18.4386  -18.3949
            30  C1b C    23.2831  -14.1815
            31  C8x C    18.4386  -19.8090
            32  C8x C    17.2347  -17.7053
            33  C1a C    22.0675  -13.4860
            34  C8x C    17.2347  -20.5162
            35  C8x C    16.0133  -18.3949
            36  C8x C    16.0133  -19.8090
BOND        38
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17   13  18 1
            18   13  19 2
            19   14  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   21  23 1
            23   23  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   27  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   31  34 2
            34   32  35 1
            35   34  36 1
            36    7   9 1
            37    8  10 1
            38   35  36 2
///
ENTRY       C07705            Obsolete  Compound
NAME        Transferred to D00623
///
ENTRY       C07706                      Compound
NAME        Perindopril
FORMULA     C19H32N2O5
MASS        368.2311
REMARK      Same as: D03753
DBLINKS     CAS: 82834-16-0
            PubChem: 9908
            ChEBI: 8024
            NIKKAJI: J23.744B
ATOM        26
            1   N1y N    26.8342  -20.2013
            2   C1y C    28.1183  -20.7616
            3   C1y C    26.9918  -18.8062
            4   C5a C    25.6260  -20.9075
            5   C1y C    29.0580  -19.7226
            6   C1x C    28.5502  -22.0923
            7   C1x C    28.3635  -18.5144
            8   C6a C    26.9801  -17.3997
            9   C1c C    24.4121  -20.2070
            10  O5a O    25.6320  -22.3083
            11  C1x C    30.4297  -20.0204
            12  C1x C    29.9219  -22.3900
            13  O6a O    28.1826  -16.6876
            14  O6a O    25.7603  -16.7109
            15  N1b N    23.1980  -20.9075
            16  C1a C    24.4178  -18.8062
            17  C1x C    30.8557  -21.3511
            18  C1c C    21.9898  -20.2128
            19  C7a C    21.9840  -18.8122
            20  C1b C    20.7758  -20.9191
            21  O7a O    23.1980  -18.1118
            22  O6a O    20.7641  -18.1175
            23  C1b C    19.5619  -20.2304
            24  C1b C    23.1922  -16.7109
            25  C1a C    18.3537  -20.9191
            26  C1a C    21.9781  -16.0163
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1 #Up
            16   11  17 1
            17   15  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26    5   7 1
            27   12  17 1
///
ENTRY       C07707                      Compound
NAME        Perindopril erbumine
FORMULA     C19H32N2O5. C4H11N
MASS        441.3203
REMARK      Same as: D00624
DBLINKS     CAS: 107133-36-8
            PubChem: 9909
            ChEBI: 8025
            NIKKAJI: J575.026A
ATOM        31
            1   N1y N    24.1851  -20.1780
            2   C1y C    25.4694  -20.7383
            3   C1y C    24.3427  -18.7826
            4   C5a C    22.9767  -20.8843
            5   C1y C    26.4093  -19.6992
            6   C1x C    25.9015  -22.0694
            7   C1x C    25.7146  -18.4908
            8   C6a C    24.3311  -17.3758
            9   C1c C    21.7623  -20.1837
            10  O5a O    22.9825  -22.2854
            11  C1x C    27.7812  -19.9970
            12  C1x C    27.2733  -22.3671
            13  O6a O    25.5336  -16.6636
            14  O6a O    23.1109  -16.6869
            15  N1b N    20.5481  -20.8843
            16  C1a C    21.7683  -18.7826
            17  C1x C    28.2073  -21.3280
            18  C1c C    19.3397  -20.1897
            19  C7a C    19.3340  -18.7886
            20  C1b C    18.1255  -20.8960
            21  O7a O    20.5481  -18.0880
            22  O6a O    18.1138  -18.0938
            23  C1b C    16.9112  -20.2071
            24  C1b C    20.6122  -16.6869
            25  C1a C    15.7027  -20.8960
            26  C1a C    19.3280  -15.9923
            27  C1d C    32.0427  -20.0612
            28  C1a C    30.6475  -20.0612
            29  C1a C    33.4438  -20.0612
            30  C1a C    32.0369  -21.4565
            31  N1a N    32.0544  -18.6601
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1
            15    9  16 1 #Up
            16   11  17 1
            17   15  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26    5   7 1
            27   12  17 1
            28   27  28 1
            29   27  29 1
            30   27  30 1
            31   27  31 1
///
ENTRY       C07708                      Compound
NAME        Miglitol
FORMULA     C8H17NO5
MASS        207.1107
REMARK      Same as: D00625
COMMENT     alpha-glucosidase inhibitors
DBLINKS     CAS: 72432-03-2
            PubChem: 9910
            NIKKAJI: J22.799D
ATOM        14
            1   N1y N    25.6615  -16.6519
            2   C1y C    24.4566  -17.3596
            3   C1x C    26.8780  -17.3304
            4   C1b C    25.7022  -15.2482
            5   C1y C    24.4042  -18.7692
            6   C1b C    23.2342  -16.6753
            7   C1y C    26.8957  -18.7282
            8   C1b C    26.8429  -14.5346
            9   C1y C    25.6967  -19.4477
            10  O1a O    23.2693  -19.4769
            11  O1a O    22.0352  -17.3889
            12  O1a O    28.1181  -19.4126
            13  O1a O    26.8254  -13.1309
            14  O1a O    25.7084  -20.8455
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 1 #Down
            12    8  13 1
            13    9  14 1 #Up
            14    7   9 1
///
ENTRY       C07709                      Compound
NAME        Candesartan cilexetil
FORMULA     C33H34N6O6
MASS        610.254
REMARK      Same as: D00626
DBLINKS     CAS: 145040-37-5
            PubChem: 9911
            NIKKAJI: J1.640.921I
ATOM        45
            1   C8y C    22.5038  -13.1468
            2   N4y N    22.0601  -11.8210
            3   C8y C    23.8997  -13.1525
            4   C8y C    21.8032  -14.3557
            5   C8y C    23.1989  -10.9859
            6   C1b C    20.8336  -11.1319
            7   N5x N    24.3377  -11.8210
            8   C8x C    24.5946  -14.3615
            9   C8x C    22.4981  -15.5646
            10  C7a C    21.0907  -15.5587
            11  O2a O    23.1989   -9.5843
            12  C8y C    19.6306  -11.8561
            13  C8x C    23.8938  -15.5704
            14  O7a O    19.6890  -15.5470
            15  O6a O    21.7739  -16.7735
            16  C1b C    24.4135   -8.8836
            17  C8x C    18.3983  -11.1729
            18  C8x C    19.6597  -13.2343
            19  C1c C    18.9882  -16.7501
            20  C1a C    24.4135   -7.4820
            21  C8x C    17.1953  -11.8971
            22  C8x C    18.4451  -13.9819
            23  O7a O    17.5923  -16.7501
            24  C1a C    19.6773  -17.9590
            25  C8y C    17.2302  -13.2987
            26  C7a C    16.8974  -17.9531
            27  C8y C    16.0215  -14.0170
            28  O7a O    15.5075  -17.9531
            29  O6a O    17.5923  -19.1680
            30  C8y C    14.7892  -13.3395
            31  C8x C    16.0447  -15.4186
            32  C1y C    14.8067  -19.1620
            33  C8y C    14.7658  -11.9321
            34  C8x C    13.5920  -14.0578
            35  C8x C    14.8417  -16.1428
            36  C1x C    13.4167  -19.1620
            37  C1x C    15.5075  -20.3769
            38  N4x N    13.6328  -11.1261
            39  N5x N    15.8987  -11.0853
            40  C8x C    13.6211  -15.4654
            41  C1x C    12.7159  -20.3769
            42  C1x C    14.8126  -21.5858
            43  N5x N    14.0416   -9.7829
            44  N5x N    15.4433   -9.7595
            45  C1x C    13.4167  -21.5858
BOND        50
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17   12  18 2
            18   14  19 1
            19   16  20 1
            20   17  21 2
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   21  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   27  31 2
            31   28  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   32  36 1
            36   32  37 1
            37   33  38 1
            38   33  39 2
            39   34  40 1
            40   36  41 1
            41   37  42 1
            42   38  43 1
            43   39  44 1
            44   41  45 1
            45    5   7 2
            46    9  13 1
            47   22  25 2
            48   35  40 2
            49   42  45 1
            50   43  44 2
///
ENTRY       C07710                      Compound
NAME        Telmisartan
FORMULA     C33H30N4O2
MASS        514.2369
REMARK      Same as: D00627
DBLINKS     CAS: 144701-48-4
            PubChem: 9912
            ChEBI: 9434
            NIKKAJI: J556.167A
ATOM        39
            1   C8x C    25.8826  -16.0797
            2   C8x C    25.8826  -17.4758
            3   C8x C    27.0917  -18.1739
            4   C8x C    28.3008  -17.4758
            5   C8y C    28.3008  -16.0797
            6   C8y C    27.0917  -15.3816
            7   C8y C    29.5285  -15.3707
            8   C8x C    30.7304  -16.0644
            9   C8x C    31.9393  -15.3663
            10  C8y C    31.9393  -13.9701
            11  C8x C    30.7375  -13.2764
            12  C8x C    29.5284  -13.9745
            13  C6a C    27.0917  -13.9857
            14  O6a O    25.8658  -13.2778
            15  O6a O    28.2840  -13.2972
            16  C1b C    33.1539  -13.2687
            17  N4y N    34.3625  -13.9663
            18  C8y C    34.7806  -15.2967
            19  C8y C    36.1766  -15.3098
            20  N5x N    36.6206  -13.9861
            21  C8y C    35.4988  -13.1549
            22  C1b C    35.5110  -11.7517
            23  C1b C    36.7299  -11.0621
            24  C1a C    37.9088  -11.7568
            25  C8x C    34.0711  -16.4991
            26  C8y C    34.7578  -17.7846
            27  C8x C    36.1540  -17.7978
            28  C8y C    36.8633  -16.5254
            29  C1a C    38.2378  -16.5380
            30  C8y C    34.0745  -18.9780
            31  N4y N    32.6784  -18.9780
            32  C1a C    31.9886  -17.7842
            33  C8y C    32.2469  -20.3058
            34  C8y C    33.3764  -21.1264
            35  N5x N    34.5059  -20.3058
            36  C8x C    33.3764  -22.5226
            37  C8x C    32.1583  -23.2261
            38  C8x C    30.9431  -22.5250
            39  C8x C    30.9431  -21.1062
BOND        44
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    6  13 1
            15   13  14 2
            16   13  15 1
            17   10  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   18  25 2
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   19  28 2
            32   28  29 1
            33   26  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 1
            37   33  34 2
            38   34  35 1
            39   30  35 2
            40   34  36 1
            41   36  37 2
            42   37  38 1
            43   38  39 2
            44   39  33 1
///
ENTRY       C07711                      Compound
NAME        Previtamin D(3)
FORMULA     C27H44O
MASS        384.3392
REMARK
DBLINKS     CAS: 1173-13-3
            PubChem: 9913
            LipidBank: VVD0241
            3DMET: B02138
            NIKKAJI: J16.363E
ATOM        28
            1   C1z C     0.2724    0.3034
            2   C1y C     0.2690   -0.4966
            3   C1y C     0.9655    0.7034
            4   C1x C    -0.4172    0.7069
            5   C1a C     0.2586    1.0690
            6   C2y C    -0.4172   -0.8966
            7   C1x C     1.6552   -0.5034
            8   C1x C     1.6586    0.2966
            9   C1c C     0.9655    1.5069
            10  C1x C    -1.1103    0.3034
            11  C2b C    -0.4172   -1.7000
            12  C2x C    -1.1103   -0.4966
            13  C1b C     1.6621    1.9000
            14  C1a C     0.2759    1.9000
            15  C2b C    -1.1035   -2.1000
            16  C1b C     2.3517    1.5069
            17  C2y C    -1.8000   -1.7035
            18  C1b C     3.0483    1.9000
            19  C2y C    -1.8000   -0.9034
            20  C1x C    -2.5138   -2.1172
            21  C1c C     3.7448    1.5069
            22  C1x C    -2.5000   -0.5069
            23  C1a C    -1.8379   -0.0379
            24  C1y C    -3.1897   -1.7103
            25  C1a C     4.4345    1.9000
            26  C1a C     3.7448    0.7034
            27  C1x C    -3.1931   -0.9069
            28  O1a O    -3.8966   -2.1241
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 1
            11    6  12 2
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 2
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1
            26   22  27 1
            27   24  28 1 #Up
            28    7   8 1
            29   10  12 1
            30   24  27 1
///
ENTRY       C07712                      Compound
NAME        Secalciferol;
            24(R),25-Dihydroxyvitamin D3
FORMULA     C27H44O3
MASS        416.329
REMARK      Same as: D00628
DBLINKS     CAS: 55721-11-4
            PubChem: 9914
            ChEBI: 28818
            LipidBank: VVD0300
            3DMET: B05256
            NIKKAJI: J458.721I
ATOM        30
            1   C1z C    25.7827  -17.4087
            2   C1y C    25.7766  -18.7725
            3   C1y C    26.9658  -16.7326
            4   C1x C    24.5996  -16.7267
            5   C2y C    24.5996  -19.4602
            6   C1x C    28.1430  -18.7842
            7   C1x C    28.1490  -17.4204
            8   C1c C    26.9718  -15.3629
            9   C1x C    23.4221  -17.4087
            10  C2b C    24.5353  -20.8241
            11  C1x C    23.4221  -18.7725
            12  C1b C    28.1607  -14.6867
            13  C1a C    25.7943  -14.6751
            14  C2b C    23.4280  -21.5119
            15  C1b C    29.3438  -15.3745
            16  C2y C    22.2389  -20.8299
            17  C1c C    30.5270  -14.6984
            18  C2y C    22.2389  -19.4719
            19  C1x C    21.0558  -21.5235
            20  C1d C    31.7101  -15.3862
            21  O1a O    30.5327  -13.3289
            22  C1x C    21.0500  -18.7899
            23  C2a C    22.2447  -18.1372
            24  C1y C    19.8786  -20.8415
            25  C1a C    32.8932  -14.7044
            26  C1a C    31.7161  -16.7909
            27  O1a O    32.8873  -16.1672
            28  C1x C    19.8727  -19.4777
            29  O1a O    18.6722  -21.5352
            30  C1a C    25.7827  -16.0132
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    8  12 1
            12    8  13 1
            13   10  14 1
            14   12  15 1
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   20  25 1
            25   20  26 1
            26   20  27 1
            27   22  28 1
            28   24  29 1 #Up
            29    6   7 1
            30    9  11 1
            31   24  28 1
            32    1  30 1 #Up
///
ENTRY       C07713                      Compound
NAME        Nitrendipine
FORMULA     C18H20N2O6
MASS        360.1321
REMARK      Same as: D00629
DBLINKS     CAS: 39562-70-4
            PubChem: 9915
            NIKKAJI: J16.451H
ATOM        26
            1   C1y C    25.6841  -15.5925
            2   C2y C    24.4825  -14.8986
            3   C2y C    26.9031  -14.8986
            4   C8y C    25.6782  -16.9923
            5   C2y C    24.4825  -13.4930
            6   C7a C    23.2752  -15.5868
            7   C2y C    26.9031  -13.4930
            8   C7a C    28.1161  -15.5925
            9   C8x C    24.4651  -17.6981
            10  C8x C    26.8914  -17.6981
            11  N1x N    25.6841  -12.7931
            12  C1a C    23.2752  -12.7815
            13  O7a O    22.0622  -14.8926
            14  O6a O    23.2812  -16.9923
            15  C1a C    28.1221  -12.7931
            16  O7a O    29.3294  -14.8986
            17  O6a O    28.1221  -16.9982
            18  C8y C    24.4651  -19.0979
            19  C8x C    26.8914  -19.1037
            20  C1b C    20.8491  -15.5809
            21  C1a C    30.5424  -15.5925
            22  C8x C    25.6724  -19.7977
            23  N2b N    23.2578  -19.7977 #+
            24  C1a C    19.6359  -14.8811
            25  O3a O    22.0447  -19.0920
            26  O3a O    23.2695  -21.1974 #-
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 2
            17    9  18 2
            18   10  19 1
            19   13  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1
            23   20  24 1
            24   23  25 2
            25   23  26 1
            26    7  11 1
            27   19  22 2
///
ENTRY       C07714                      Compound
NAME        Isosorbide mononitrate
FORMULA     C6H9NO6
MASS        191.043
REMARK      Same as: D00630
DBLINKS     CAS: 16051-77-7
            PubChem: 9916
            NIKKAJI: J22.753F
ATOM        13
            1   C1y C    22.2003  -16.6308
            2   C1y C    22.2063  -15.2288
            3   C1y C    23.5383  -17.0691
            4   O2x O    20.8742  -17.0574
            5   C1y C    20.8742  -14.7905
            6   O2x O    23.5440  -14.7905
            7   C1x C    24.3620  -15.9297
            8   O2a O    23.9647  -18.3952
            9   C1x C    20.0505  -15.9240
            10  O1a O    20.4419  -13.4585
            11  N2b N    25.3318  -18.6932 #+
            12  O3a O    26.2725  -17.6591
            13  O3a O    25.7583  -20.0253 #-
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1 #Down
            10    8  11 1
            11   11  12 2
            12   11  13 1
            13    5   9 1
            14    6   7 1
///
ENTRY       C07715                      Compound
NAME        Fluorene;
            Diphenylenemethane;
            2,2'-Methylenebiphenyl
FORMULA     C13H10
MASS        166.0783
REACTION    R05422 R05423 R05494 R05541 R05542
PATHWAY     ko00628  Fluorene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.12.12      1.14.-.-
DBLINKS     CAS: 86-73-7
            PubChem: 9917
            ChEBI: 28266
            3DMET: B01091
            NIKKAJI: J3.895D
ATOM        13
            1   C8x C    23.7381  -21.2234
            2   C8x C    23.7381  -19.8849
            3   C8x C    24.8758  -19.2156
            4   C8y C    26.0805  -19.8849
            5   C8y C    26.0805  -21.2234
            6   C8x C    24.8758  -21.8926
            7   C8y C    28.3559  -19.8849
            8   C8y C    28.3559  -21.2234
            9   C1x C    27.2182  -21.8926
            10  C8x C    29.5606  -19.2156
            11  C8x C    30.6983  -19.8849
            12  C8x C    30.6983  -21.2234
            13  C8x C    29.5606  -21.8926
BOND        15
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    7  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    8  13 2
///
ENTRY       C07716            Obsolete  Compound
NAME        Transferred to D00631
///
ENTRY       C07717                      Compound
NAME        3,4-Dihydroxyfluorene
FORMULA     C13H10O2
MASS        198.0681
REACTION    R05410 R05541 R07804
PATHWAY     ko00628  Fluorene degradation
ENZYME      1.3.1.-         1.13.11.-
DBLINKS     CAS: 42523-20-6
            PubChem: 9919
            3DMET: B01092
            NIKKAJI: J2.374.015J
ATOM        15
            1   C8y C    29.3959  -16.9387
            2   C8y C    27.0742  -16.9446
            3   C8y C    29.4018  -18.2780
            4   C8y C    30.5599  -16.2662
            5   C8y C    27.0682  -18.2838
            6   C8x C    25.9161  -16.2719
            7   C1x C    28.2321  -18.9507
            8   C8x C    30.5599  -18.9507
            9   C8y C    31.7237  -16.9387
            10  O1a O    30.5599  -14.9151
            11  C8x C    25.9044  -18.9447
            12  C8x C    24.7523  -16.9329
            13  C8x C    31.7237  -18.2838
            14  O1a O    32.8933  -16.2662
            15  C8x C    24.7465  -18.2723
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    8  13 1
            13    9  14 1
            14   11  15 2
            15    5   7 1
            16    9  13 2
            17   12  15 1
///
ENTRY       C07718                      Compound
NAME        2-Hydroxy-4-(1-oxo-1,3-dihydro-2H-inden-2-ylidene)-but-2-enoic acid
FORMULA     C13H10O4
MASS        230.0579
REACTION    R05410 R05538
PATHWAY     ko00628  Fluorene degradation
ENZYME      1.13.11.-
DBLINKS     PubChem: 9920
            3DMET: B01093
            NIKKAJI: J2.765.233F
ATOM        17
            1   C8y C    -1.5345    0.6621
            2   C8y C    -1.5414   -0.1345
            3   C5x C    -0.1586    0.6552
            4   C8x C    -2.2207    1.0621
            5   C1x C    -0.8552   -0.5345
            6   C8x C    -2.2345   -0.5241
            7   C2y C    -0.1621   -0.1448
            8   O5x O     0.5310    1.0448
            9   C8x C    -2.9103    0.6724
            10  C8x C    -2.9207   -0.1207
            11  C2b C     0.5207   -0.5448
            12  C2b C     1.2138   -0.1552
            13  C2c C     1.9000   -0.5483
            14  C6a C     2.5931   -0.1517
            15  O1a O     1.9000   -1.3448
            16  O6a O     2.5931    0.6483
            17  O6a O     3.2828   -0.5483
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17    5   7 1
            18    9  10 1
///
ENTRY       C07719                      Compound
NAME        2-Formyl-1-indanone
FORMULA     C10H8O2
MASS        160.0524
REACTION    R05538 R05540
PATHWAY     ko00628  Fluorene degradation
DBLINKS     CAS: 56794-24-2
            PubChem: 9921
            ChEBI: 27534
            NIKKAJI: J2.366.424K
ATOM        12
            1   C8y C    -0.5034   -0.3103
            2   C8y C    -0.5000    0.4724
            3   C1x C     0.1793   -0.7000
            4   C8x C    -1.1793   -0.6966
            5   C5x C     0.8586    0.4759
            6   C8x C    -1.1724    0.8690
            7   C1y C     0.8586   -0.3069
            8   C8x C    -1.8552   -0.3034
            9   O5x O     1.4103    1.0345
            10  C8x C    -1.8517    0.4793
            11  C4a C     1.5379   -0.7000
            12  O4a O     2.2172   -0.3103
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11   11  12 2
            12    5   7 1
            13    8  10 1
///
ENTRY       C07720                      Compound
NAME        3-Hydroxy-1-indanone
FORMULA     C9H8O2
MASS        148.0524
REACTION    R05431 R05433
PATHWAY     ko00628  Fluorene degradation
ENZYME      1.14.12.-
DBLINKS     CAS: 26976-59-0
            PubChem: 9922
            3DMET: B01094
            NIKKAJI: J815.791J
ATOM        11
            1   C8y C    -0.1759   -0.2655
            2   C8y C    -0.1690    0.5172
            3   C1y C     0.4966   -0.6621
            4   C8x C    -0.8552   -0.6483
            5   C5x C     1.1828    0.5103
            6   C8x C    -0.8379    0.9138
            7   C1x C     1.1759   -0.2724
            8   O1a O     0.4931   -1.4379
            9   C8x C    -1.5276   -0.2483
            10  O5x O     1.7345    1.0621
            11  C8x C    -1.5172    0.5310
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    5   7 1
            12    9  11 1
///
ENTRY       C07721                      Compound
NAME        (+)-(3S,4R)-cis-3,4-Dihydroxy-3,4-dihydrofluorene
FORMULA     C13H12O2
MASS        200.0837
REACTION    R05423 R07804
PATHWAY     ko00628  Fluorene degradation
ENZYME      1.3.1.-         1.14.12.12
DBLINKS     PubChem: 9923
            NIKKAJI: J2.374.460K
ATOM        15
            1   C2y C    29.3837  -16.9916
            2   C8y C    27.0577  -16.9800
            3   C2y C    29.4188  -18.2657
            4   C1y C    30.5409  -16.2145
            5   C8y C    27.0811  -18.3242
            6   C8x C    25.8773  -16.3255
            7   C1x C    28.2675  -18.9728
            8   C2x C    30.5935  -18.9203
            9   C1y C    31.7273  -16.8690
            10  O1a O    30.5118  -14.8644
            11  C8x C    25.9298  -19.0138
            12  C8x C    24.7260  -17.0151
            13  C2x C    31.6866  -18.2132
            14  O1a O    32.8786  -16.1677
            15  C8x C    24.7494  -18.3710
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    6  12 2
            12    8  13 2
            13    9  14 1 #Up
            14   11  15 2
            15    5   7 1
            16    9  13 1
            17   12  15 1
///
ENTRY       C07722                      Compound
NAME        3,4-Dihydroxy-3,4-dihydro-9-fluorenone
FORMULA     C13H10O3
MASS        214.063
REACTION    R05435 R05436 R05543
PATHWAY     ko00628  Fluorene degradation
ENZYME      1.14.12.-
DBLINKS     PubChem: 9924
            NIKKAJI: J2.765.237I
ATOM        16
            1   C2y C     0.4207    0.4069
            2   C8y C    -0.9552    0.3724
            3   C2y C     0.4379   -0.3897
            4   C1y C     1.1000    0.8241
            5   C8y C    -0.9379   -0.4207
            6   C8x C    -1.6483    0.7586
            7   C5x C    -0.2414   -0.8034
            8   C2x C     1.1345   -0.7724
            9   C1y C     1.8000    0.4379
            10  O1a O     1.0828    1.6172
            11  C8x C    -1.6241   -0.8276
            12  C8x C    -2.3310    0.3483
            13  O5x O    -0.2207   -1.6000
            14  C2x C     1.8172   -0.3552
            15  O1a O     2.4828    0.8517
            16  C8x C    -2.3172   -0.4483
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   11  16 2
            16    5   7 1
            17    9  14 1
            18   12  16 1
///
ENTRY       C07723                      Compound
NAME        4-Hydroxy-9-fluorenone
FORMULA     C13H8O2
MASS        196.0524
REACTION    R05543
PATHWAY     ko00628  Fluorene degradation
DBLINKS     CAS: 1986-00-1
            PubChem: 9925
            3DMET: B01095
            NIKKAJI: J49.651K
ATOM        15
            1   C8y C    -0.7862    0.4276
            2   C8y C     0.5862    0.4655
            3   C8y C    -0.7690   -0.3621
            4   C8x C    -1.4793    0.8103
            5   C8y C     0.6000   -0.3310
            6   C8y C     1.2586    0.8759
            7   C5x C    -0.0759   -0.7448
            8   C8x C    -1.4483   -0.7724
            9   C8x C    -2.1552    0.4034
            10  C8x C     1.2966   -0.7103
            11  C8x C     1.9552    0.4931
            12  O1a O     1.2414    1.6690
            13  O5x O    -0.0552   -1.5345
            14  C8x C    -2.1414   -0.3862
            15  C8x C     1.9724   -0.3000
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 2
            13    8  14 2
            14   10  15 2
            15    5   7 1
            16    9  14 1
            17   11  15 1
///
ENTRY       C07724                      Compound
NAME        1,2-Dihydroxyfluorene
FORMULA     C13H10O2
MASS        198.0681
REACTION    R05412 R05542
PATHWAY     ko00628  Fluorene degradation
ENZYME      1.13.11.-
DBLINKS     CAS: 42523-11-5
            PubChem: 9926
            ChEBI: 28565
            3DMET: B01096
            NIKKAJI: J2.373.999B
ATOM        15
            1   C8y C    29.4422  -15.6840
            2   C8y C    27.1219  -15.6723
            3   C8y C    29.4771  -16.9581
            4   C8x C    30.5875  -14.9126
            5   C8y C    27.0753  -17.0107
            6   C8x C    25.9530  -15.0236
            7   C1x C    28.3258  -17.6594
            8   C8y C    30.6460  -17.6067
            9   C8x C    31.7739  -15.5672
            10  C8x C    25.9998  -17.7003
            11  C8x C    24.8017  -15.7190
            12  C8y C    31.7973  -16.9054
            13  O1a O    30.6752  -18.9451
            14  C8x C    24.8251  -17.0515
            15  O1a O    32.9779  -17.5542
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12    8  13 1
            13   10  14 2
            14   12  15 1
            15    5   7 1
            16    9  12 2
            17   11  14 1
///
ENTRY       C07725                      Compound
NAME        2-Hydroxy-4-(2-oxo-1,3-dihydro-2H-inden-1-ylidene)but-2-enoic acid
FORMULA     C13H10O4
MASS        230.0579
REACTION    R05412 R05544
PATHWAY     ko00628  Fluorene degradation
ENZYME      1.13.11.-
DBLINKS     PubChem: 9927
            3DMET: B01097
            NIKKAJI: J2.765.243C
ATOM        17
            1   C8y C    -1.4172   -0.0103
            2   C2y C    -0.0448    0.0241
            3   C8y C    -1.4034   -0.8034
            4   C8x C    -2.1103    0.3724
            5   C5x C    -0.0241   -0.7759
            6   C2b C     0.6345    0.4345
            7   C1x C    -0.7034   -1.1897
            8   C8x C    -2.0862   -1.2172
            9   C8x C    -2.7966   -0.0379
            10  O5x O     0.6724   -1.1552
            11  C2b C     1.3345    0.0517
            12  C8x C    -2.7793   -0.8310
            13  C2c C     2.0207    0.4690
            14  C6a C     2.0000    1.2621
            15  O1a O     2.7172    0.0828
            16  O6a O     1.3035    1.6483
            17  O6a O     2.6793    1.6759
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    8  12 2
            12   11  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17    5   7 1
            18    9  12 1
///
ENTRY       C07726                      Compound
NAME        1-Formyl-2-indanone
FORMULA     C10H8O2
MASS        160.0524
REACTION    R05544 R05545
PATHWAY     ko00628  Fluorene degradation
DBLINKS     PubChem: 9928
            ChEBI: 28779
            3DMET: B01098
            NIKKAJI: J2.366.425I
ATOM        12
            1   C8y C    -0.5172    0.4103
            2   C1y C     0.8379    0.4414
            3   C8y C    -0.5034   -0.3759
            4   C8x C    -1.2000    0.7897
            5   C5x C     0.8586   -0.3414
            6   C4a C     1.5103    0.8552
            7   C1x C     0.1862   -0.7483
            8   C8x C    -1.1759   -0.7759
            9   C8x C    -1.8724    0.3862
            10  O5x O     1.5414   -0.7172
            11  O4a O     2.1966    0.4724
            12  C8x C    -1.8586   -0.3966
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 2
            12    5   7 1
            13    9  12 1
///
ENTRY       C07727                      Compound
NAME        2-Indanone
FORMULA     C9H8O
MASS        132.0575
REACTION    R05437 R05438 R05545
PATHWAY     ko00628  Fluorene degradation
ENZYME      1.14.12.-
DBLINKS     CAS: 615-13-4
            PubChem: 9929
            ChEBI: 27930
            3DMET: B01099
            NIKKAJI: J7.027K
ATOM        10
            1   C8y C    -0.1310   -0.2379
            2   C8y C    -0.1483    0.5345
            3   C1x C     0.5517   -0.6103
            4   C8x C    -0.7966   -0.6345
            5   C1x C     1.1966    0.5724
            6   C8x C    -0.8241    0.9138
            7   C5x C     1.2138   -0.2069
            8   C8x C    -1.4724   -0.2621
            9   C8x C    -1.4862    0.5138
            10  O5x O     1.8966   -0.5793
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     7  10 2
            10    5   7 1
            11    8   9 1
///
ENTRY       C07728                      Compound
NAME        3-Isochromanone
FORMULA     C9H8O2
MASS        148.0524
REACTION    R05437 R05438 R05539 R07803
PATHWAY     ko00628  Fluorene degradation
ENZYME      1.14.12.-
DBLINKS     CAS: 4385-35-7
            PubChem: 9930
            3DMET: B01100
            NIKKAJI: J13.284E
ATOM        11
            1   C8y C    -0.2034    0.3448
            2   C8y C    -0.1897   -0.4862
            3   C1x C     0.5103    0.7759
            4   C8x C    -0.9345    0.7483
            5   C1x C     0.5414   -0.8862
            6   C8x C    -0.9034   -0.9138
            7   C7x C     1.2345    0.3241
            8   C8x C    -1.6414    0.3207
            9   O7x O     1.2552   -0.4517
            10  C8x C    -1.6276   -0.5103
            11  O6a O     1.9552    0.7379
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    7   9 1
            12    8  10 1
///
ENTRY       C07729                      Compound
NAME        Dibenzofuran;
            Diphenylene oxide
FORMULA     C12H8O
MASS        168.0575
REACTION    R05434
PATHWAY     ko00628  Fluorene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.12.-
DBLINKS     CAS: 132-64-9
            PubChem: 9931
            ChEBI: 28145
            3DMET: B01101
            NIKKAJI: J2.522D
ATOM        13
            1   C8x C    23.1000  -20.0900
            2   C8x C    23.1000  -21.4900
            3   C8x C    24.3124  -22.1900
            4   C8y C    25.5249  -21.4900
            5   C8y C    25.5249  -20.0900
            6   C8x C    24.3124  -19.3900
            7   O2x O    26.7373  -22.1900
            8   C8y C    27.9497  -21.4900
            9   C8y C    27.9497  -20.0900
            10  C8x C    29.1622  -22.1900
            11  C8x C    30.3746  -21.4900
            12  C8x C    30.3746  -20.0900
            13  C8x C    29.1622  -19.3900
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    8  10 2
            12   10  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 2
///
ENTRY       C07730            Obsolete  Compound
NAME        Transferred to D00632
///
ENTRY       C07731                      Compound
NAME        2-Hydroxy-6-oxo-6-(2-hydroxyphenyl)-hexa-2,4-dienoate
FORMULA     C12H10O5
MASS        234.0528
REACTION    R05360 R05411
PATHWAY     ko00628  Fluorene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.-       3.7.1.8
DBLINKS     PubChem: 9933
            ChEBI: 1135 36538
            3DMET: B01102
            NIKKAJI: J2.548.883K
ATOM        17
            1   C8y C    -1.2655   -0.2517
            2   C5a C    -0.4414   -0.2414
            3   C8y C    -1.6862    0.4552
            4   C8x C    -1.6690   -0.9759
            5   C2b C    -0.0207    0.4759
            6   O5a O    -0.0310   -0.9621
            7   C8x C    -2.5138    0.4448
            8   O1a O    -1.2828    1.1759
            9   C8x C    -2.4966   -0.9828
            10  C2b C     0.8069    0.4690
            11  C8x C    -2.9207   -0.2724
            12  C2b C     1.2172   -0.2517
            13  C2c C     2.0448   -0.2483
            14  C6a C     2.4586    0.4724
            15  O1a O     2.4655   -0.9655
            16  O6a O     2.0414    1.1862
            17  O6a O     3.2897    0.4759
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    7  11 1
            11   10  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17    9  11 2
///
ENTRY       C07732                      Compound
NAME        Dibenzo-p-dioxin
FORMULA     C12H8O2
MASS        184.0524
REACTION    R05439
PATHWAY     ko00628  Fluorene degradation
            ko01100  Metabolic pathways
ENZYME      1.14.12.-
DBLINKS     CAS: 262-12-4
            PubChem: 9934
            ChEBI: 28891
            3DMET: B01103
            NIKKAJI: J34.854F
ATOM        14
            1   C8y C    26.1322  -16.0973
            2   C8y C    26.1322  -17.5027
            3   O2x O    24.9200  -15.4005
            4   C8x C    27.3444  -15.4005
            5   O2x O    24.9200  -18.1995
            6   C8x C    27.3444  -18.1995
            7   C8y C    23.7078  -16.0973
            8   C8x C    28.5566  -16.0973
            9   C8y C    23.7078  -17.5027
            10  C8x C    28.5566  -17.5027
            11  C8x C    22.5016  -15.4005
            12  C8x C    22.5016  -18.1995
            13  C8x C    21.2834  -16.0973
            14  C8x C    21.2834  -17.5027
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    7  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14    7   9 1
            15    8  10 1
            16   13  14 2
///
ENTRY       C07733                      Compound
NAME        2,2',3-Trihydroxydiphenylether
FORMULA     C12H10O4
MASS        218.0579
REACTION    R05413 R05439
PATHWAY     ko00628  Fluorene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.-       1.14.12.-
DBLINKS     PubChem: 9935
            ChEBI: 27381
            3DMET: B01104
            NIKKAJI: J1.068.226F
ATOM        16
            1   C8y C    30.0456  -16.2376
            2   O2a O    28.8400  -15.5412
            3   C8y C    30.0456  -17.6424
            4   C8x C    31.2632  -15.5412
            5   C8y C    27.6284  -16.2376
            6   C8y C    31.2632  -18.3388
            7   O1a O    28.8342  -18.3388
            8   C8x C    32.4747  -16.2376
            9   C8y C    26.4168  -15.5412
            10  C8x C    27.6284  -17.6424
            11  C8x C    32.4747  -17.6424
            12  O1a O    31.2632  -19.7378
            13  C8x C    25.2053  -16.2376
            14  O1a O    26.4228  -14.1365
            15  C8x C    26.4168  -18.3388
            16  C8x C    25.2053  -17.6424
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 2
            15   13  16 2
            16    8  11 1
            17   15  16 1
///
ENTRY       C07734                      Compound
NAME        2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate
FORMULA     C12H10O6
MASS        250.0477
REACTION    R05361 R05413
PATHWAY     ko00628  Fluorene degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.-       3.7.1.8
DBLINKS     PubChem: 9936
            ChEBI: 19327 28990
            3DMET: B01105
            NIKKAJI: J2.765.266B
ATOM        18
            1   C8y C    25.7931  -16.2379
            2   C8y C    24.5819  -15.5357
            3   O7a O    27.0043  -15.5417
            4   C8x C    25.7931  -17.6362
            5   C8x C    23.3650  -16.2379
            6   O1a O    24.5819  -14.1374
            7   C7a C    28.2154  -16.2379
            8   C8x C    24.5819  -18.3383
            9   C8x C    23.3650  -17.6362
            10  C2b C    29.4266  -15.5417
            11  O6a O    28.2154  -17.6421
            12  C2b C    30.6378  -16.2438
            13  C2b C    30.6378  -17.6421
            14  C2c C    31.8490  -18.3443
            15  C6a C    33.0659  -17.6421
            16  O1a O    31.8490  -19.7426
            17  O6a O    33.0659  -16.2438
            18  O6a O    34.2771  -18.3443
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     7  10 1
            10    7  11 2
            11   10  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18    8   9 1
///
ENTRY       C07735            Obsolete  Compound
NAME        Transferred to D00633
///
ENTRY       C07736                      Compound
NAME        Etidronic acid;
            1-Hydroxyethylidene-1,1-diphosphonic acid;
            Ethane-1-hydroxy-1,1-bisphosphonate
FORMULA     C2H8O7P2
MASS        205.9745
REMARK      Same as: D02373
DBLINKS     CAS: 2809-21-4
            PubChem: 9938
            NIKKAJI: J7.915D
ATOM        11
            1   C1d C    31.3349  -15.6004
            2   P1b P    30.0680  -15.5946
            3   P1b P    32.5676  -15.6004
            4   C1a C    31.3348  -16.9950
            5   O1a O    31.3856  -14.1317
            6   O1c O    30.0680  -17.0520
            7   O1c O    28.6451  -15.5438
            8   O1c O    30.0680  -14.1375
            9   O1c O    32.5561  -17.0520
            10  O1c O    33.9505  -15.5667
            11  O1c O    32.5676  -14.1375
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 2
            8     3   9 1
            9     3  10 1
            10    3  11 2
///
ENTRY       C07737            Obsolete  Compound
NAME        Transferred to D00634
///
ENTRY       C07738            Obsolete  Compound
NAME        Transferred to D00635
///
ENTRY       C07739            Obsolete  Compound
NAME        Transferred to D00636
///
ENTRY       C07740                      Compound
NAME        Disopyramide phosphate
FORMULA     C21H29N3O. H3PO4
MASS        437.208
REMARK      Same as: D00637
DBLINKS     CAS: 22059-60-5
            PubChem: 9942
            NIKKAJI: J289.957D
ATOM        30
            1   P1b P    34.7860  -16.0037
            2   O1c O    36.1833  -16.0095
            3   O1c O    34.7803  -17.4009
            4   O1c O    33.3887  -16.0037
            5   O1c O    34.7803  -14.6005
            6   C8x C    24.0924  -17.5480
            7   C8x C    24.0924  -18.9100
            8   C8x C    25.2720  -19.5910
            9   N5x N    26.4516  -18.9100
            10  C8y C    26.4516  -17.5480
            11  C8x C    25.2720  -16.8669
            12  C8x C    28.8107  -18.9100
            13  C8y C    28.8107  -17.5480
            14  C1d C    27.6312  -16.8669
            15  C8x C    29.9904  -19.5910
            16  C8x C    31.1699  -18.9100
            17  C8x C    31.1699  -17.5480
            18  C8x C    29.9904  -16.8669
            19  C1b C    27.6312  -15.5048
            20  C1b C    28.8128  -14.8226
            21  C5a C    25.6344  -15.7772
            22  N1a N    25.6344  -14.4151
            23  O5a O    24.4784  -16.4569
            24  N1c N    28.8128  -13.3257
            25  C1c C    29.9765  -12.6537
            26  C1c C    27.6173  -12.6353
            27  C1a C    26.4462  -13.3114
            28  C1a C    27.6175  -11.2824
            29  C1a C    31.1317  -13.3207
            30  C1a C    29.9766  -11.2826
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11   12  13 1
            12   13  14 1
            13   10  14 1
            14   12  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   13  18 2
            19   14  19 1
            20   19  20 1
            21   14  21 1
            22   21  22 1
            23   21  23 2
            24   20  24 1
            25   24  25 1
            26   24  26 1
            27   26  27 1
            28   26  28 1
            29   25  29 1
            30   25  30 1
///
ENTRY       C07741            Obsolete  Compound
NAME        Transferred to D00638
///
ENTRY       C07742            Obsolete  Compound
NAME        Transferred to D00639
///
ENTRY       C07743                      Compound
NAME        Moricizine
FORMULA     C22H25N3O4S
MASS        427.1566
REMARK      Same as: D05077
DBLINKS     CAS: 31883-05-3
            PubChem: 9945
            NIKKAJI: J19.957E
ATOM        30
            1   C8y C    23.2514  -19.4836
            2   N1y N    22.0493  -18.7834
            3   C8y C    23.2514  -20.8840
            4   C8x C    24.4533  -18.7834
            5   C8y C    20.8298  -19.4836
            6   C5a C    22.0435  -17.3889
            7   S2x S    22.0493  -21.5843
            8   C8x C    24.4533  -21.5843
            9   C8y C    25.6671  -19.4836
            10  C8y C    20.8298  -20.8840
            11  C8x C    19.6161  -18.7834
            12  C1b C    23.2572  -16.6887
            13  O5a O    20.8240  -16.6887
            14  C8x C    25.6671  -20.8840
            15  N1b N    26.8808  -18.7776
            16  C8x C    19.6161  -21.5843
            17  C8x C    18.3966  -19.4836
            18  C1b C    23.2572  -15.2942
            19  C7a C    28.0945  -19.4719
            20  C8x C    18.3966  -20.8840
            21  N1y N    24.4709  -14.5880
            22  O7a O    29.3082  -18.7660
            23  O6a O    28.0945  -20.8783
            24  C1x C    25.6729  -15.2882
            25  C1x C    24.4650  -13.1876
            26  C1b C    30.5160  -19.4662
            27  C1x C    26.8867  -14.5823
            28  C1x C    25.6729  -12.4876
            29  C1a C    31.7296  -18.7602
            30  O2x O    26.8867  -13.1818
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    6  13 2
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 2
            17   12  18 1
            18   15  19 1
            19   16  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   21  24 1
            24   21  25 1
            25   22  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   27  30 1
            30    7  10 1
            31    9  14 1
            32   17  20 1
            33   28  30 1
///
ENTRY       C07744            Obsolete  Compound
NAME        Transferred to D00640
///
ENTRY       C07746            Obsolete  Compound
NAME        Transferred to D00642
///
ENTRY       C07747            Obsolete  Compound
NAME        Transferred to D00643
///
ENTRY       C07748            Obsolete  Compound
NAME        Transferred to D00644
///
ENTRY       C07749            Obsolete  Compound
NAME        Transferred to D00645
///
ENTRY       C07750                      Compound
NAME        Tolterodine
FORMULA     C22H31NO
MASS        325.2406
REMARK      Same as: D00646
DBLINKS     CAS: 124937-51-5
            PubChem: 9952
            ChEBI: 9622
            NIKKAJI: J561.859B
ATOM        24
            1   C1c C    20.9300  -20.0900
            2   N1c N    22.1200  -20.7900
            3   C1b C    23.3800  -20.0900
            4   C1b C    24.5700  -20.7900
            5   C1c C    25.8300  -20.0900
            6   C8y C    27.0200  -20.7900
            7   C8x C    28.2100  -20.0900
            8   C8y C    29.4700  -20.7900
            9   C1a C    30.6600  -20.0900
            10  C1a C    19.7400  -20.7900
            11  C1a C    20.9300  -18.6900
            12  C1c C    22.1200  -22.1900
            13  C1a C    20.9300  -22.8900
            14  C1a C    23.3800  -22.8900
            15  C8y C    25.8300  -18.6900
            16  C8y C    27.0200  -22.1900
            17  C8x C    29.4700  -22.1900
            18  C8x C    28.2100  -22.8900
            19  O1a O    25.8300  -22.8900
            20  C8x C    27.0200  -17.9900
            21  C8x C    27.0200  -16.5900
            22  C8x C    25.7600  -15.8900
            23  C8x C    24.5700  -16.5900
            24  C8x C    24.5700  -17.9900
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     5   4 1 #Up
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     1  10 1
            10    1  11 1
            11    2  12 1
            12   12  13 1
            13   12  14 1
            14    5  15 1
            15    6  16 2
            16    8  17 1
            17   16  18 1
            18   18  17 2
            19   16  19 1
            20   15  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   15  24 1
///
ENTRY       C07751                      Compound
NAME        Dofetilide
FORMULA     C19H27N3O5S2
MASS        441.1392
REMARK      Same as: D00647
DBLINKS     CAS: 115256-11-6
            PubChem: 9953
            ChEBI: 4681
            NIKKAJI: J291.759I
ATOM        29
            1   C8y C    36.7713  -17.2369
            2   C8x C    35.5584  -17.9484
            3   C8x C    36.7713  -15.8199
            4   N1b N    37.9901  -17.9427
            5   C8x C    34.4038  -17.2369
            6   C8x C    35.5584  -15.1259
            7   S4a S    39.2206  -17.2369
            8   C8y C    34.3396  -15.8140
            9   C1a C    40.4278  -17.9427
            10  O3c O    37.9901  -16.5314
            11  O3c O    40.2937  -16.5255
            12  C1b C    33.1150  -15.1201
            13  C1b C    31.8962  -15.8082
            14  N1c N    30.6831  -15.1084
            15  C1b C    29.4702  -15.8023
            16  C1a C    30.6890  -13.7029
            17  C1b C    28.2514  -15.1025
            18  O2a O    27.0326  -15.7966
            19  C8y C    25.8197  -15.1025
            20  C8x C    25.8197  -13.7029
            21  C8x C    24.6066  -15.7966
            22  C8x C    24.6066  -12.9974
            23  C8x C    23.3937  -15.0968
            24  C8y C    23.3937  -13.6972
            25  N1b N    22.1806  -12.9857
            26  S4a S    20.9736  -13.6855
            27  C1a C    19.7665  -12.9740
            28  O3c O    19.7605  -14.3736
            29  O3c O    22.1806  -14.3853
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    7  11 2
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   21  23 2
            23   22  24 2
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 2
            28   26  29 2
            29    6   8 2
            30   23  24 1
///
ENTRY       C07752                      Compound
NAME        Alendronic acid;
            Alendronate;
            (4-Amino-1-hydroxybutylidene)bisphosphonic acid
FORMULA     C4H13NO7P2
MASS        249.0167
REMARK      Same as: D07119
DBLINKS     CAS: 66376-36-1
            PubChem: 9954
            ChEBI: 2567
            PDB-CCD: AHD
            NIKKAJI: J363.022F
ATOM        14
            1   P1b P    22.2600  -24.5000
            2   C1d C    23.5900  -24.5000
            3   C1b C    23.5900  -22.6100
            4   O1a O    23.5900  -25.8300
            5   P1b P    24.9900  -24.5000
            6   O1c O    26.3200  -24.5000
            7   O1c O    20.8600  -24.5000
            8   O1c O    22.2600  -23.1000
            9   O1c O    24.9900  -23.1000
            10  C1b C    24.7800  -21.9800
            11  C1b C    24.7800  -20.5800
            12  N1a N    25.9700  -19.8800
            13  O1c O    22.2600  -25.8300
            14  O1c O    24.9900  -25.8300
BOND        13
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     2   5 1
            5     5   6 1
            6     1   7 1
            7     1   8 2
            8     5   9 2
            9     3  10 1
            10   10  11 1
            11   11  12 1
            12    1  13 1
            13    5  14 1
///
ENTRY       C07753                      Compound
NAME        Ibutilide
FORMULA     C20H36N2O3S
MASS        384.2447
REMARK      Same as: D08060
DBLINKS     CAS: 122647-31-8
            PubChem: 9955
            NIKKAJI: J362.100F
ATOM        26
            1   C8y C    30.5900  -18.6900
            2   C8x C    30.5900  -20.0900
            3   C8x C    31.7800  -17.9900
            4   C1c C    29.3300  -17.9900
            5   C8x C    31.7800  -20.8600
            6   C8x C    33.0400  -18.6900
            7   C1b C    28.1400  -18.6900
            8   O1a O    29.3300  -16.5900
            9   C8y C    33.0400  -20.0900
            10  C1b C    26.8800  -17.9900
            11  N1b N    34.2300  -20.7900
            12  C1b C    25.6900  -18.6900
            13  S4a S    35.4900  -20.0900
            14  N1c N    24.5000  -17.9900
            15  C1a C    36.6800  -20.7900
            16  O3c O    34.2300  -19.3900
            17  O3c O    36.5400  -19.3900
            18  C1b C    24.5000  -16.5900
            19  C1a C    25.6900  -15.8900
            20  C1b C    23.2400  -18.6900
            21  C1b C    22.0500  -17.9900
            22  C1b C    20.8600  -18.6900
            23  C1b C    19.6700  -17.9900
            24  C1b C    18.4100  -18.6900
            25  C1b C    17.2200  -17.9900
            26  C1a C    16.0300  -18.6900
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   13  17 2
            17   14  18 1
            18    6   9 2
            19   18  19 1
            20   14  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
///
ENTRY       C07754            Obsolete  Compound
NAME        Transferred to D00648
///
ENTRY       C07755                      Compound
NAME        Magnesium chloride;
            Magnesium chloride anhydrous
FORMULA     MgCl2
MASS        93.9227
REMARK
DBLINKS     CAS: 7786-30-3
            PubChem: 9957
            ChEBI: 6636
            NIKKAJI: J43.880D
ATOM        3
            1   Z   Mg   25.4973  -19.0400
            2   X   Cl   24.0014  -19.0400
            3   X   Cl   27.2914  -19.0400
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C07756                      Compound
NAME        7-Aminocephalosporanic acid;
            7-Aminocephalosporinic acid;
            7-ACA;
            (7R)-7-Aminocephalosporanate
FORMULA     C10H12N2O5S
MASS        272.0467
REACTION    R07402
PATHWAY     ko00311  Penicillin and cephalosporin biosynthesis
ENZYME      3.5.1.93
DBLINKS     CAS: 957-68-6
            PubChem: 9958
            ChEBI: 2255
            3DMET: B02139
            NIKKAJI: J7.191I
ATOM        18
            1   N1y N    22.0765  -23.1337
            2   C1y C    22.0765  -21.7344
            3   C2y C    23.2866  -23.8634
            4   C5x C    20.6774  -23.1337
            5   C1y C    20.6774  -21.7344
            6   S2x S    23.2866  -21.0349
            7   C2y C    24.5139  -23.1452
            8   C6a C    23.3449  -25.2625
            9   O5x O    19.6871  -24.1180
            10  C1x C    24.5139  -21.7344
            11  C1b C    25.7169  -23.8391
            12  O6a O    22.0591  -25.9378
            13  O6a O    24.4779  -25.9622
            14  O7a O    26.9327  -23.1394
            15  C7a C    28.1356  -23.8391
            16  C1a C    29.3457  -23.1394
            17  O6a O    28.1487  -25.2322
            18  N1a N    19.6862  -20.7432
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12    8  13 2
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 2
            17    4   5 1
            18    7  10 1
            19    5  18 1 #Up
///
ENTRY       C07757            Obsolete  Compound
NAME        Transferred to D00649
///
ENTRY       C07758                      Compound
NAME        Bendroflumethiazide
FORMULA     C15H14F3N3O4S2
MASS        421.0378
REMARK      Same as: D00650
DBLINKS     CAS: 73-48-3
            PubChem: 9960
            ChEBI: 3013
            NIKKAJI: J1.428A
ATOM        27
            1   C8y C    22.4579  -17.7208
            2   C8y C    22.4519  -16.3225
            3   C8x C    23.6639  -18.4257
            4   N1x N    21.2459  -18.4316
            5   C8x C    23.6639  -15.6234
            6   S2x S    21.2343  -15.6293
            7   C8y C    24.8815  -17.7208
            8   C1y C    20.0283  -17.7325
            9   C8y C    24.8815  -16.3225
            10  N1x N    20.0225  -16.3342
            11  O3c O    20.0283  -14.9126
            12  O3c O    22.4462  -14.9126
            13  C1d C    25.8720  -18.7170
            14  C1b C    18.8282  -18.4316
            15  S4a S    26.0876  -15.6234
            16  X   F    25.5107  -20.0686
            17  X   F    27.2294  -18.3500
            18  X   F    26.8741  -19.7076
            19  C8y C    17.6164  -17.7265
            20  N1a N    27.2877  -14.9185
            21  O3c O    27.1478  -16.5264
            22  O3c O    25.0912  -14.6272
            23  C8x C    16.4104  -18.4316
            24  C8x C    17.6105  -16.3284
            25  C8x C    15.1985  -17.7325
            26  C8x C    16.4104  -15.6350
            27  C8x C    15.1985  -16.3342
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   13  16 1
            16   13  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   15  22 2
            22   19  23 2
            23   19  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27    7   9 1
            28    8  10 1
            29   26  27 1
///
ENTRY       C07759                      Compound
NAME        Benzthiazide
FORMULA     C15H14ClN3O4S3
MASS        430.9835
REMARK      Same as: D00651
DBLINKS     CAS: 91-33-8
            PubChem: 9961
            ChEBI: 3047
            NIKKAJI: J5.235C
ATOM        26
            1   C8y C    23.6363  -18.5557
            2   C8y C    23.6304  -17.1500
            3   N5x N    22.4291  -19.2555
            4   C8x C    24.8376  -19.2496
            5   C8x C    24.8376  -16.4444
            6   S2x S    22.4174  -16.4504
            7   C8y C    21.2102  -18.5673
            8   C8y C    26.0565  -18.5557
            9   C8y C    26.0565  -17.1500
            10  N4x N    21.2043  -17.1617
            11  O3c O    23.6363  -15.7505
            12  O3c O    21.2102  -15.7446
            13  C1b C    20.0030  -19.2613
            14  X   Cl   27.2754  -19.2438
            15  S4a S    27.2695  -16.4561
            16  S2a S    18.7957  -18.5614
            17  N1a N    28.4710  -15.7505
            18  O3c O    28.2493  -17.4418
            19  O3c O    26.2723  -15.4588
            20  C1b C    17.5826  -19.2613
            21  C8y C    16.3696  -18.5614
            22  C8x C    15.1566  -19.2613
            23  C8x C    16.3696  -17.1617
            24  C8x C    13.9435  -18.5614
            25  C8x C    15.1566  -16.4619
            26  C8x C    13.9435  -17.1617
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 2
            18   15  19 2
            19   16  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26    7  10 1
            27    8   9 1
            28   25  26 2
///
ENTRY       C07760                      Compound
NAME        Brinzolamide
FORMULA     C12H21N3O5S3
MASS        383.0643
REMARK      Same as: D00652
DBLINKS     CAS: 138890-62-7
            PubChem: 9962
            ChEBI: 3176
            PDB-CCD: BZ1
            NIKKAJI: J1.143.859H
ATOM        23
            1   C8y C    22.7092  -13.1833
            2   C8y C    22.7033  -14.5601
            3   S2x S    23.8992  -12.5009
            4   S2x S    21.3908  -12.7633
            5   C1y C    23.8992  -15.2485
            6   C8x C    21.3966  -14.9860
            7   N1y N    25.0835  -13.1833
            8   O3c O    22.6392  -11.5907
            9   O3c O    25.0077  -11.6607
            10  C8y C    20.5857  -13.8834
            11  C1x C    25.0835  -14.5601
            12  N1b N    23.8992  -16.6253
            13  C1b C    26.2794  -12.5009
            14  S4a S    19.2148  -13.8834
            15  C1b C    25.0894  -17.3080
            16  C1b C    27.4930  -13.2067
            17  N1a N    19.1622  -15.4818
            18  O3c O    19.1622  -12.5009
            19  O3c O    17.7737  -13.8893
            20  C1a C    25.0252  -18.6846
            21  C1b C    28.7063  -12.5009
            22  O2a O    29.9197  -13.2067
            23  C1a C    31.1273  -12.5009
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Down
            12    7  13 1
            13   10  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   21  22 1
            22   22  23 1
            23    6  10 2
            24    7  11 1
///
ENTRY       C07761                      Compound
NAME        Cephalothin;
            Cefalotin
FORMULA     C16H16N2O6S2
MASS        396.045
REMARK      Same as: D07635
DBLINKS     CAS: 153-61-7
            PubChem: 9963
            ChEBI: 124991
            PDB-CCD: CLS
            NIKKAJI: J3.273E
ATOM        26
            1   C1y C    27.7355  -14.5897
            2   N1y N    27.7355  -15.9867
            3   C2y C    28.9454  -16.6852
            4   C2y C    30.1554  -15.9867
            5   C1x C    30.1554  -14.5897
            6   S2x S    28.9454  -13.8913
            7   C1y C    26.3384  -14.5897
            8   C5x C    26.3384  -15.9867
            9   N1b N    25.1287  -13.8913
            10  C5a C    23.9187  -14.5897
            11  O5a O    23.9187  -15.9867
            12  O5x O    25.1287  -16.6852
            13  C1b C    22.7088  -13.8913
            14  C1b C    31.3838  -16.6963
            15  C6a C    28.9454  -18.0822
            16  O6a O    27.7188  -18.7905
            17  O6a O    30.1384  -18.7710
            18  C8y C    21.4795  -14.6014
            19  O7a O    32.5986  -15.9951
            20  C7a C    33.8093  -16.6941
            21  C1a C    35.0199  -15.9951
            22  S2x S    20.3320  -13.8045
            23  C8x C    19.2177  -14.6495
            24  C8x C    19.6770  -15.9705
            25  C8x C    21.0752  -15.9418
            26  O6a O    33.8097  -18.1169
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   18  25 2
            28   20  26 2
///
ENTRY       C07762            Obsolete  Compound
NAME        Transferred to D00653
///
ENTRY       C07763                      Compound
NAME        Hydroflumethiazide
FORMULA     C8H8F3N3O4S2
MASS        330.9908
REMARK      Same as: D00654
DBLINKS     CAS: 135-09-1
            PubChem: 9965
            NIKKAJI: J2.529A
ATOM        20
            1   C8y C    22.4065  -16.5814
            2   C8y C    22.4123  -15.1825
            3   C8x C    23.6122  -17.2897
            4   N1x N    21.2006  -17.2838
            5   C8x C    23.6239  -14.4860
            6   S2x S    21.2006  -14.4801
            7   C8y C    24.8296  -16.5931
            8   C1x C    19.9832  -16.5814
            9   C8y C    24.8356  -15.1942
            10  N1x N    19.9832  -15.1825
            11  O3c O    20.1881  -13.4850
            12  O3c O    22.4065  -13.7777
            13  C1d C    26.0355  -17.2897
            14  S4a S    26.0413  -14.4801
            15  X   F    27.2354  -16.5814
            16  X   F    26.0238  -18.6886
            17  X   F    27.2354  -17.9921
            18  N1a N    27.2472  -13.7777
            19  O3c O    27.2472  -15.1825
            20  O3c O    25.0405  -13.4850
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   14  20 2
            20    7   9 1
            21    8  10 1
///
ENTRY       C07764                      Compound
NAME        Methazolamide
FORMULA     C5H8N4O3S2
MASS        236.0038
REMARK      Same as: D00655
DBLINKS     CAS: 554-57-4
            PubChem: 9966
            NIKKAJI: J2.070B
ATOM        14
            1   C8y C    26.4566  -18.5315
            2   S2x S    25.3215  -17.7066
            3   N4y N    26.0236  -19.8597
            4   N2b N    27.6618  -17.8177
            5   C8y C    24.1866  -18.5315
            6   N5x N    24.6254  -19.8597
            7   C1a C    26.8486  -20.9889
            8   C5a C    28.8729  -18.5198
            9   S4a S    22.7882  -18.5258
            10  C1a C    30.0841  -17.8120
            11  O5a O    28.8729  -19.9183
            12  N1a N    22.8465  -19.9240
            13  O3c O    22.8465  -17.1273
            14  O3c O    21.3840  -18.5258
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12    9  13 2
            13    9  14 2
            14    5   6 2
///
ENTRY       C07765                      Compound
NAME        Methyclothiazide
FORMULA     C9H11Cl2N3O4S2
MASS        358.9568
REMARK      Same as: D00656
DBLINKS     CAS: 135-07-9
            PubChem: 9967
            NIKKAJI: J5.603K
ATOM        20
            1   C8y C    25.7077  -20.3318
            2   C8y C    25.7135  -18.9336
            3   N1x N    24.5075  -21.0308
            4   C8x C    26.9193  -21.0367
            5   C8x C    26.9310  -18.2345
            6   S2x S    24.5075  -18.2287
            7   C1y C    23.2900  -20.3318
            8   C8y C    28.1369  -20.3434
            9   C8y C    28.1428  -18.9395
            10  N1y N    23.2900  -18.9336
            11  O3c O    23.4998  -17.2268
            12  O3c O    25.7077  -17.5238
            13  C1b C    22.0783  -21.0308
            14  X   Cl   29.3371  -21.0367
            15  S4a S    29.3429  -18.2404
            16  C1a C    22.0726  -18.2287
            17  X   Cl   20.8666  -20.3318
            18  N1a N    30.5545  -17.5354
            19  O3c O    28.6510  -17.0529
            20  O3c O    30.0606  -19.4724
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18    7  10 1
            19    8   9 1
            20   15  19 2
            21   15  20 2
///
ENTRY       C07766                      Compound
NAME        Polythiazide
FORMULA     C11H13ClF3N3O4S3
MASS        438.9709
REMARK      Same as: D00657
DBLINKS     CAS: 346-18-9
            PubChem: 9968
            NIKKAJI: J2.035D
ATOM        25
            1   C8y C    25.0405  -17.2302
            2   C8y C    25.0346  -15.8323
            3   N1x N    23.8290  -17.9408
            4   C8x C    26.2402  -17.9350
            5   C8x C    26.2402  -15.1334
            6   S2x S    23.8173  -15.1393
            7   C1y C    22.6117  -17.2418
            8   C8y C    27.4575  -17.2302
            9   C8y C    27.4575  -15.8323
            10  N1y N    22.6060  -15.8383
            11  O3c O    25.0405  -14.4288
            12  O3c O    22.6117  -14.4230
            13  C1b C    21.4061  -17.9408
            14  X   Cl   28.6748  -17.9291
            15  S4a S    28.6689  -15.1334
            16  C1a C    21.4003  -15.1334
            17  S2a S    20.2004  -17.2361
            18  N1a N    29.8804  -14.4288
            19  O3c O    29.8745  -15.8207
            20  O3c O    27.4575  -14.4230
            21  C1b C    18.9950  -17.9408
            22  C1d C    17.7834  -17.2361
            23  X   F    16.5721  -17.9408
            24  X   F    17.7894  -15.8383
            25  X   F    16.5721  -16.5313
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   15  19 2
            19   15  20 2
            20   17  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 1
            25    7  10 1
            26    8   9 1
///
ENTRY       C07767                      Compound
NAME        Trichlormethiazide
FORMULA     C8H8Cl3N3O4S2
MASS        378.9022
REMARK      Same as: D00658
DBLINKS     CAS: 133-67-5
            PubChem: 9969
            NIKKAJI: J2.527E
ATOM        20
            1   C8y C    24.9600  -17.0201
            2   C8y C    25.0243  -18.4245
            3   C8x C    26.1773  -16.3296
            4   S2x S    23.7547  -16.3238
            5   N1x N    23.7547  -19.1210
            6   C8x C    26.1656  -19.1267
            7   C8y C    27.3827  -17.0318
            8   N1x N    22.5374  -17.0201
            9   O3c O    22.5316  -15.6216
            10  O3c O    24.9543  -15.6158
            11  C1y C    22.5374  -18.4245
            12  C8y C    27.3769  -18.4305
            13  S4a S    28.5823  -16.3296
            14  C1c C    21.3203  -19.1210
            15  X   Cl   28.5765  -19.1267
            16  N1a N    29.7936  -15.4811
            17  O3c O    27.5933  -15.3290
            18  O3c O    29.6356  -17.1781
            19  X   Cl   20.1090  -18.4245
            20  X   Cl   21.3844  -20.5195
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   13  18 2
            18   14  19 1
            19   14  20 1
            20    7  12 1
            21    8  11 1
///
ENTRY       C07768                      Compound
NAME        Azelastine
FORMULA     C22H24ClN3O
MASS        381.1608
REMARK      Same as: D07483
DBLINKS     CAS: 58581-89-8
            PubChem: 9970
            ChEBI: 2950
            NIKKAJI: J13.831B
ATOM        27
            1   C1y C    17.6500   -9.5747
            2   C1x C    18.7467   -8.7110
            3   C1x C    20.1121   -9.0224
            4   N1y N    20.7140  -10.2756
            5   C1x C    17.6500  -10.9837
            6   C1x C    20.1130  -11.5429
            7   C1x C    18.7467  -11.8545
            8   N4y N    16.3885   -8.9624
            9   N5x N    16.3753   -7.5600
            10  C8y C    15.1564   -6.8713
            11  C8y C    13.9506   -7.5826
            12  C8y C    13.9636   -8.9855
            13  C8y C    15.1825   -9.6742
            14  C8x C    12.7317   -6.8939
            15  C8x C    11.5258   -7.6051
            16  C8x C    11.5388   -9.0080
            17  C8x C    12.7577   -9.6967
            18  C1b C    15.2131   -5.4608
            19  C8y C    16.4347   -4.8192
            20  C8x C    17.6340   -5.5771
            21  C8x C    18.8735   -4.9261
            22  C8y C    18.9294   -3.5273
            23  C8x C    17.7302   -2.7694
            24  C8x C    16.4207   -3.4203
            25  X   Cl   20.1564   -2.8824
            26  C1a C    22.1199  -10.2721
            27  O5x O    15.1956  -11.0600
BOND        30
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     1   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   10  18 1
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   19  24 1
            28   22  25 1
            29    4  26 1
            30   13  27 2
///
ENTRY       C07769            Obsolete  Compound
NAME        Transferred to D00659
///
ENTRY       C07770                      Compound
NAME        Sulbactam
FORMULA     C8H11NO5S
MASS        233.0358
REMARK      Same as: D08533
DBLINKS     CAS: 68373-14-8
            PubChem: 9972
            ChEBI: 9321
            NIKKAJI: J19.104C
ATOM        15
            1   C1x C    24.4911  -14.6998
            2   C5x C    24.4911  -16.1007
            3   N1y N    25.8922  -16.1007
            4   C1y C    25.8922  -14.6998
            5   C1y C    27.2243  -16.5336
            6   C1z C    28.0477  -15.4003
            7   S2x S    27.2243  -14.2669
            8   C1a C    29.0382  -16.3908
            9   C1a C    29.0382  -14.4097
            10  C6a C    27.6533  -17.8541
            11  O6a O    29.0543  -17.8541
            12  O6a O    26.8275  -18.9908
            13  O3c O    26.8625  -12.9166
            14  O3c O    28.2129  -13.2784
            15  O5x O    23.2787  -16.8007
BOND        16
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    7  13 2
            15    7  14 2
            16    2  15 2
///
ENTRY       C07771                      Compound
NAME        Tazobactam
FORMULA     C10H12N4O5S
MASS        300.0528
REMARK      Same as: D00660
DBLINKS     CAS: 89786-04-9
            PubChem: 9973
            NIKKAJI: J246.119F
ATOM        20
            1   C1x C    23.6902  -14.7297
            2   C5x C    23.6902  -16.1269
            3   N1y N    25.0876  -16.1269
            4   C1y C    25.0876  -14.7297
            5   C1y C    26.4163  -16.5586
            6   C1z C    27.2375  -15.4283
            7   S2x S    26.4163  -14.2979
            8   C1a C    28.2254  -16.4162
            9   C1b C    28.2254  -14.4404
            10  C6a C    26.8442  -17.8756
            11  O6a O    28.2415  -17.8756
            12  O6a O    26.0205  -19.0094
            13  O3c O    26.0554  -12.9511
            14  O3c O    27.4023  -13.3120
            15  N4y N    29.6217  -14.4404
            16  C8x C    30.4521  -15.5832
            17  C8x C    31.7955  -15.1467
            18  N5x N    31.7956  -13.7343
            19  N5x N    30.4522  -13.2977
            20  O5x O    22.4779  -16.8268
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1 #Down
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    7  13 2
            15    7  14 2
            16    9  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22    2  20 2
///
ENTRY       C07772            Obsolete  Compound
NAME        Transferred to D00661
///
ENTRY       C07773                      Compound
NAME        Ambenonium
FORMULA     C28H42Cl2N4O2
MASS        536.2685
REMARK
DBLINKS     CAS: 7648-98-8
            PubChem: 9975
            ChEBI: 609190
            NIKKAJI: J8.956G
ATOM        36
            1   N1d N    20.0429  -17.6284 #+
            2   C1b C    18.8353  -16.9283
            3   C1b C    21.2505  -16.9342
            4   C1b C    20.0429  -19.0226
            5   C1b C    20.0138  -16.2225
            6   C8y C    17.6277  -17.6284
            7   C1b C    22.4581  -17.6284
            8   C1a C    18.8353  -19.7226
            9   C1a C    21.2098  -15.4991
            10  C8y C    16.4201  -16.9283
            11  C8x C    17.6277  -19.0226
            12  N1b N    23.6715  -16.9342
            13  C8x C    15.2068  -17.6284
            14  X   Cl   16.4201  -15.5341
            15  C8x C    16.4201  -19.7226
            16  C5a C    24.8791  -17.6341
            17  C8x C    15.2068  -19.0226
            18  C5a C    26.0867  -16.9342
            19  O5a O    24.8791  -19.0285
            20  N1b N    27.2943  -17.6341
            21  O5a O    26.0867  -15.5398
            22  C1b C    28.5078  -16.9400
            23  C1b C    29.7154  -17.6341
            24  N1d N    30.9228  -16.9400 #+
            25  C1b C    32.1304  -17.6400
            26  C1b C    30.9228  -15.5458
            27  C1b C    30.9521  -18.4159
            28  C8y C    33.3380  -16.9400
            29  C1a C    32.1304  -14.8457
            30  C1a C    29.6861  -19.1801
            31  C8y C    34.5399  -17.6458
            32  C8x C    33.3323  -15.5515
            33  C8x C    35.7475  -16.9459
            34  X   Cl   34.5339  -19.0402
            35  C8x C    34.5399  -14.8515
            36  C8x C    35.7475  -15.5515
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 2
            17   16  18 1
            18   16  19 2
            19   18  20 1
            20   18  21 2
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   27  30 1
            30   28  31 2
            31   28  32 1
            32   31  33 1
            33   31  34 1
            34   32  35 2
            35   33  36 2
            36   15  17 1
            37   35  36 1
///
ENTRY       C07774                      Compound
NAME        Azatadine
FORMULA     C20H22N2
MASS        290.1783
REMARK      Same as: D07482
DBLINKS     CAS: 3964-81-6
            PubChem: 9976
            ChEBI: 2946
            NIKKAJI: J8.281C
ATOM        22
            1   C1x C    21.7353  -20.3994
            2   C8y C    20.8839  -19.2074
            3   C8y C    21.2228  -17.8355
            4   C2y C    22.4979  -17.2510
            5   C1x C    23.1568  -20.3549
            6   C8y C    23.7654  -17.8802
            7   C8y C    24.0552  -19.2642
            8   C8x C    20.2045  -16.8564
            9   C8x C    18.8476  -17.2488
            10  C8x C    18.5086  -18.6207
            11  C8x C    19.5269  -19.5996
            12  C8x C    25.4012  -19.7062
            13  C8x C    26.4570  -18.7614
            14  C8x C    26.1674  -17.3774
            15  N5x N    24.8212  -16.9354
            16  C2y C    22.4496  -15.8001
            17  C1x C    23.6769  -15.0915
            18  C1x C    23.6769  -13.6742
            19  N1y N    22.4496  -12.9656
            20  C1x C    21.2221  -13.6742
            21  C1x C    21.2221  -15.0915
            22  C1a C    22.4496  -11.5516
BOND        25
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
///
ENTRY       C07775            Obsolete  Compound
NAME        Transferred to D00662
///
ENTRY       C07776            Obsolete  Compound
NAME        Transferred to D00663
///
ENTRY       C07777                      Compound
NAME        Buclizine
FORMULA     C28H33ClN2
MASS        432.2332
REMARK      Same as: D07547
DBLINKS     CAS: 82-95-1
            PubChem: 9979
            ChEBI: 3205
            NIKKAJI: J4.623J
ATOM        31
            1   C1c C    23.7725  -18.6331
            2   N1y N    23.7725  -17.2298
            3   C8y C    22.5556  -19.3435
            4   C8y C    24.9838  -19.3493
            5   C1x C    22.5556  -16.5367
            6   C1x C    24.9955  -16.5484
            7   C8x C    22.5614  -20.7469
            8   C8x C    21.3502  -18.6390
            9   C8x C    24.9779  -20.7469
            10  C8x C    26.2009  -18.6505
            11  C1x C    22.5730  -15.1450
            12  C1x C    24.9955  -15.1450
            13  C8x C    21.3502  -21.4457
            14  C8x C    20.1331  -19.3435
            15  C8x C    26.1892  -21.4516
            16  C8x C    27.4120  -19.3609
            17  N1y N    23.7901  -14.4462
            18  C8y C    20.1331  -20.7469
            19  C8x C    27.4063  -20.7585
            20  C1b C    23.7842  -13.0486
            21  X   Cl   18.9218  -21.4457
            22  C8y C    24.9955  -12.3558
            23  C8x C    26.2009  -13.0486
            24  C8x C    24.9955  -10.9582
            25  C8x C    27.4180  -12.3558
            26  C8x C    26.2066  -10.2535
            27  C8y C    27.4180  -10.9582
            28  C1d C    28.6234  -10.2418
            29  C1a C    28.6175   -8.8442
            30  C1a C    29.3105  -11.4531
            31  C1a C    29.9744   -9.8750
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   13  18 1
            18   15  19 2
            19   17  20 1
            20   18  21 1
            21   20  22 1
            22   22  23 2
            23   22  24 1
            24   23  25 1
            25   24  26 2
            26   25  27 2
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 1
            31   12  17 1
            32   14  18 2
            33   16  19 1
            34   26  27 1
///
ENTRY       C07778                      Compound
NAME        Cetirizine
FORMULA     C21H25ClN2O3
MASS        388.1554
REMARK      Same as: D07662
DBLINKS     CAS: 83881-51-0
            PubChem: 9980
            ChEBI: 3561
            NIKKAJI: J23.322F
ATOM        27
            1   C8x C    22.3426  -18.4562
            2   C8y C    22.3426  -19.8593
            3   C8x C    23.5576  -20.5608
            4   C8x C    24.7728  -19.8593
            5   C8y C    24.7728  -18.4562
            6   C8x C    23.5576  -17.7547
            7   C8x C    27.2029  -19.8593
            8   C8y C    27.2029  -18.4562
            9   C1c C    25.9878  -17.7547
            10  C8x C    28.4180  -20.5608
            11  C8x C    29.6330  -19.8593
            12  C8x C    29.6330  -18.4562
            13  C8x C    28.4180  -17.7547
            14  N1y N    25.9878  -16.3516
            15  C1x C    27.2050  -15.6489
            16  C1x C    27.2050  -14.2458
            17  N1y N    25.9898  -13.5443
            18  C1x C    24.7728  -14.2470
            19  C1x C    24.7728  -15.6501
            20  X   Cl   21.1276  -20.5608
            21  C1b C    25.9898  -12.1424
            22  C1b C    27.2055  -11.4407
            23  O2a O    28.4038  -12.1326
            24  C1b C    29.5935  -11.4459
            25  C6a C    30.7875  -12.1353
            26  O6a O    31.9795  -11.4472
            27  O6a O    30.7875  -13.5452
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    2  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
///
ENTRY       C07779            Obsolete  Compound
NAME        Transferred to D00664
///
ENTRY       C07780            Obsolete  Compound
NAME        Transferred to D00665
///
ENTRY       C07781            Obsolete  Compound
NAME        Transferred to D00666
///
ENTRY       C07782            Obsolete  Compound
NAME        Transferred to D00667
///
ENTRY       C07783            Obsolete  Compound
NAME        Transferred to D00668
///
ENTRY       C07784            Obsolete  Compound
NAME        Transferred to D00669
///
ENTRY       C07785                      Compound
NAME        Emedastine
FORMULA     C17H26N4O
MASS        302.2107
REMARK      Same as: D07890
DBLINKS     CAS: 87233-61-2
            PubChem: 9987
            ChEBI: 4779
            NIKKAJI: J253.163A
ATOM        22
            1   C1x C    23.7177  -19.3260
            2   C1x C    22.8758  -18.2166
            3   C1x C    23.2109  -16.8601
            4   N1y N    24.4717  -16.2821
            5   N1y N    25.1232  -19.3512
            6   C1x C    25.7250  -16.9042
            7   C1x C    26.0114  -18.2727
            8   C1a C    25.8012  -20.5757
            9   C8y C    24.4934  -14.9075
            10  N4y N    25.6391  -14.1023
            11  C8y C    25.2275  -12.7639
            12  C8y C    23.8273  -12.7418
            13  N5x N    23.3737  -14.0665
            14  C8x C    25.9464  -11.5628
            15  C8x C    25.2658  -10.2698
            16  C8x C    23.8656  -10.3177
            17  C8x C    23.1467  -11.5186
            18  C1b C    27.0388  -14.1023
            19  C1b C    27.7476  -12.8758
            20  O2a O    29.1132  -12.8764
            21  C1b C    29.8130  -11.6656
            22  C1a C    31.2126  -11.6662
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 1
            9     4   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   10  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
///
ENTRY       C07786            Obsolete  Compound
NAME        Transferred to D00670
///
ENTRY       C07787            Obsolete  Compound
NAME        Transferred to D00671
///
ENTRY       C07788            Obsolete  Compound
NAME        Transferred to D00672
///
ENTRY       C07789                      Compound
NAME        Olopatadine
FORMULA     C21H23NO3
MASS        337.1678
REMARK      Same as: D08293
DBLINKS     CAS: 113806-05-6
            PubChem: 9991
            NIKKAJI: J485.528K
ATOM        25
            1   O2x O    31.3600  -20.4400
            2   C8y C    30.5200  -19.3200
            3   C8y C    30.8000  -17.9200
            4   C2y C    32.0600  -17.3600
            5   C1x C    32.7600  -20.4400
            6   C8y C    33.3200  -17.9900
            7   C8y C    33.6000  -19.3900
            8   C8x C    29.8200  -16.9400
            9   C8y C    28.4900  -17.3600
            10  C8x C    28.1400  -18.6900
            11  C8x C    29.1200  -19.6700
            12  C8x C    35.0000  -19.8100
            13  C8x C    35.9800  -18.8300
            14  C8x C    35.7000  -17.5000
            15  C8x C    34.3700  -17.0800
            16  C2b C    32.0600  -15.9600
            17  C1b C    33.2500  -15.3300
            18  C1b C    34.4400  -16.0300
            19  N1c N    35.6300  -15.3300
            20  C1a C    36.8900  -16.0300
            21  C1a C    35.7000  -13.9300
            22  C1b C    27.4400  -16.3800
            23  C6a C    26.1100  -16.8000
            24  O6a O    25.1300  -15.8200
            25  O6a O    25.7600  -18.1300
BOND        27
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 2
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24    9  22 1
            25   22  23 1
            26   23  24 1
            27   23  25 2
///
ENTRY       C07790                      Compound
NAME        Phenindamine
FORMULA     C19H19N
MASS        261.1518
REMARK      Same as: D08353
DBLINKS     CAS: 82-88-2
            PubChem: 9992
            NIKKAJI: J4.619A
ATOM        20
            1   C1y C    23.9746  -18.7610
            2   C2y C    25.0567  -17.8777
            3   C8y C    22.8046  -17.9888
            4   C8y C    23.9687  -20.1649
            5   C2y C    24.5653  -16.6432
            6   C1x C    26.4312  -18.1058
            7   C8y C    23.1731  -16.6434
            8   C8x C    21.4476  -18.3398
            9   C8x C    22.7461  -20.8609
            10  C8x C    25.1736  -20.8726
            11  C1x C    25.4545  -15.4911
            12  N1y N    27.3205  -17.0238
            13  C8x C    22.1904  -15.6433
            14  C8x C    20.4649  -17.3454
            15  C8x C    22.7344  -22.2648
            16  C8x C    25.1678  -22.2824
            17  C1x C    26.8290  -15.7193
            18  C1a C    28.7067  -17.2634
            19  C8x C    20.8393  -16.0000
            20  C8x C    23.9512  -22.9784
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   15  20 2
            20    5   7 1
            21   12  17 1
            22   14  19 1
            23   16  20 1
///
ENTRY       C07791            Obsolete  Compound
NAME        Transferred to D00673
///
ENTRY       C07792                      Compound
NAME        Naratriptan
FORMULA     C17H25N3O2S
MASS        335.1667
REMARK      Same as: D08255
DBLINKS     CAS: 121679-13-8
            PubChem: 9994
            ChEBI: 7478
            NIKKAJI: J550.688C
ATOM        23
            1   C8y C    33.6700  -19.1800
            2   C8y C    35.0000  -18.6900
            3   C8y C    33.6700  -20.5800
            4   C8x C    32.4100  -18.4800
            5   C8x C    35.8400  -19.8800
            6   N4x N    35.0000  -21.0000
            7   C8x C    32.4100  -21.2800
            8   C8y C    31.2200  -19.1800
            9   C8x C    31.2200  -20.5800
            10  C1b C    30.0300  -18.4800
            11  C1b C    28.8400  -19.1800
            12  S4a S    27.5800  -18.4800
            13  N1b N    26.3900  -19.1800
            14  O3c O    28.8400  -17.7800
            15  O3c O    26.3900  -17.7800
            16  C1a C    25.2000  -18.4800
            17  C1y C    35.0000  -17.2900
            18  C1x C    36.1900  -16.5900
            19  C1x C    36.1900  -15.1900
            20  N1y N    35.0000  -14.4900
            21  C1x C    33.8100  -15.1900
            22  C1x C    33.8100  -16.5900
            23  C1a C    35.0000  -13.0900
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     8  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14   12  15 2
            15   13  16 1
            16    5   6 1
            17    8   9 1
            18    2  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   17  22 1
            25   20  23 1
///
ENTRY       C07793            Obsolete  Compound
NAME        Transferred to D00674
///
ENTRY       C07794            Obsolete  Compound
NAME        Transferred to D00675
///
ENTRY       C07795            Obsolete  Compound
NAME        Transferred to D00676
///
ENTRY       C07796            Obsolete  Compound
NAME        Transferred to D00677
///
ENTRY       C07797            Obsolete  Compound
NAME        Transferred to D00678
///
ENTRY       C07798                      Compound
NAME        Dihydroergotamine
FORMULA     C33H37N5O5
MASS        583.2795
REMARK      Same as: D07837
DBLINKS     CAS: 511-12-6
            PubChem: 10000
            ChEBI: 4562
            NIKKAJI: J6.263D
ATOM        43
            1   C1z C    28.3618  -13.1593
            2   N1y N    28.4024  -14.4798
            3   C1y C    29.5069  -12.4990
            4   O2x O    27.2047  -12.4990
            5   O1a O    28.3501  -11.8386
            6   C1y C    29.5419  -15.1460
            7   C5x C    26.0652  -14.4857
            8   N1y N    30.6466  -13.1652
            9   C1x C    29.5069  -11.1785
            10  C1z C    26.0652  -13.1593
            11  C5x C    30.6873  -14.4915
            12  C1b C    29.5361  -16.4665
            13  O5x O    25.1187  -15.4207
            14  C1x C    31.7917  -12.5107
            15  C1x C    31.7977  -11.1843
            16  N1b N    24.3766  -12.4230
            17  C1a C    26.0595  -11.7451
            18  O5x O    31.8384  -15.1577
            19  C8y C    30.6699  -17.1327
            20  C5a C    22.8806  -13.1418
            21  C8x C    30.6582  -18.4535
            22  C8x C    31.8150  -16.4782
            23  C1y C    22.8806  -14.4740
            24  O5a O    21.7294  -12.4814
            25  C8x C    31.7975  -19.1196
            26  C8x C    32.9487  -17.1444
            27  C1x C    21.7236  -15.1285
            28  C1x C    24.0201  -15.1285
            29  C8x C    32.9428  -18.4649
            30  C1y C    21.7236  -16.4548
            31  N1y N    24.0201  -16.4548
            32  C8y C    20.5784  -17.1095
            33  C1y C    22.8806  -17.1210
            34  C1a C    25.1712  -17.1210
            35  C8y C    20.5784  -18.4418
            36  C8x C    19.4330  -16.4492
            37  C1x C    22.8689  -18.4535
            38  C8y C    21.7178  -19.1019
            39  C8y C    19.4272  -19.1019
            40  C8x C    18.2878  -17.1095
            41  C8x C    21.7178  -20.4226
            42  N4x N    19.4272  -20.4226
            43  C8x C    18.2878  -18.4418
BOND        50
            1     1   5 1 #Down
            2     2   6 1
            3     2   7 1
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     6  11 1
            8     6  12 1 #Down
            9     7  13 2
            10    8  14 1
            11    9  15 1
            12   10  16 1
            13   10  17 1 #Up
            14   11  18 2
            15   12  19 1
            16   16  20 1
            17   19  21 2
            18   19  22 1
            19   23  20 1 #Up
            20   20  24 2
            21   21  25 1
            22   22  26 2
            23   23  27 1
            24   23  28 1
            25   25  29 2
            26   27  30 1
            27   28  31 1
            28   30  32 1
            29   30  33 1
            30   31  34 1
            31   32  35 1
            32   32  36 2
            33   33  37 1
            34   35  38 1
            35   35  39 2
            36   36  40 1
            37   38  41 2
            38   39  42 1
            39   39  43 1
            40    7  10 1
            41    8  11 1
            42   14  15 1
            43   26  29 1
            44   31  33 1
            45   37  38 1
            46   40  43 2
            47   41  42 1
            48    1   2 1
            49    1   3 1
            50    1   4 1
///
ENTRY       C07799            Obsolete  Compound
NAME        Transferred to D00679
///
ENTRY       C07800            Obsolete  Compound
NAME        Transferred to D00680
///
ENTRY       C07801            Obsolete  Compound
NAME        Transferred to D00681
///
ENTRY       C07802            Obsolete  Compound
NAME        Transferred to D00682
///
ENTRY       C07803            Obsolete  Compound
NAME        Transferred to D00683
///
ENTRY       C07804            Obsolete  Compound
NAME        Transferred to D00684
///
ENTRY       C07805                      Compound
NAME        Formoterol
FORMULA     C19H24N2O4
MASS        344.1736
REMARK      Same as: D07990
DBLINKS     CAS: 73573-87-2
            PubChem: 10007
            NIKKAJI: J252.815K
ATOM        25
            1   C8y C    24.5700  -21.2100
            2   C8x C    23.3800  -21.9100
            3   C8x C    24.5700  -19.8100
            4   C1c C    25.7600  -21.9100
            5   C8y C    22.1200  -21.2100
            6   C8x C    23.3800  -19.1100
            7   C1b C    27.0200  -21.2100
            8   O1a O    25.7600  -23.3100
            9   C8y C    22.1200  -19.8100
            10  N1b N    20.9300  -21.9100
            11  N1b N    28.2100  -21.9100
            12  O1a O    20.9300  -19.1100
            13  C4a C    19.7400  -21.2100
            14  C1c C    29.4000  -21.2100
            15  O4a O    18.4800  -21.9100
            16  C1b C    30.5900  -21.9100
            17  C1a C    29.4000  -19.8100
            18  C8y C    31.8500  -21.2100
            19  C8x C    31.8500  -19.8100
            20  C8x C    33.0400  -21.9100
            21  C8x C    33.0400  -19.1100
            22  C8x C    34.2300  -21.2100
            23  C8y C    34.2300  -19.8100
            24  O2a O    35.4900  -19.0400
            25  C1a C    36.6800  -19.7400
BOND        26
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1
            17   16  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25    6   9 1
            26   22  23 1
///
ENTRY       C07806            Obsolete  Compound
NAME        Transferred to D00685
///
ENTRY       C07807                      Compound
NAME        Pirbuterol
FORMULA     C12H20N2O3
MASS        240.1474
REMARK      Same as: D08387
DBLINKS     CAS: 38677-81-5
            PubChem: 10009
            NIKKAJI: J16.427E
ATOM        17
            1   C8y C    25.2100  -19.1685
            2   N5x N    26.4199  -18.4705
            3   C1c C    24.0059  -18.4648
            4   C8x C    25.2100  -20.5704
            5   C8y C    27.6297  -19.1685
            6   C1b C    22.7903  -19.1685
            7   O1a O    24.0059  -17.0688
            8   C8x C    26.4199  -21.2684
            9   C8y C    27.6297  -20.5704
            10  C1b C    28.8453  -18.4705
            11  N1b N    21.5805  -18.4648
            12  O1a O    28.8453  -21.2684
            13  O1a O    30.0551  -19.1685
            14  C1d C    20.3648  -19.1685
            15  C1a C    19.1502  -19.8671
            16  C1a C    19.6714  -17.9668
            17  C1a C    21.0648  -20.3810
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14    8   9 2
            15   14  15 1
            16   14  16 1
            17   14  17 1
///
ENTRY       C07808            Obsolete  Compound
NAME        Transferred to D00686
///
ENTRY       C07809                      Compound
NAME        Flavoxate
FORMULA     C24H25NO4
MASS        391.1784
REMARK      Same as: D07961
DBLINKS     CAS: 15301-69-6
            PubChem: 10011
            NIKKAJI: J8.545F
ATOM        29
            1   C8y C    32.4902  -15.2477
            2   C8y C    32.4844  -16.6512
            3   C8y C    31.2788  -14.5428
            4   O2x O    33.7075  -14.5487
            5   C8y C    33.6958  -17.3502
            6   C8x C    31.2788  -17.3443
            7   C7a C    31.2846  -13.1450
            8   C8x C    30.0615  -15.2477
            9   C8y C    34.9190  -15.2593
            10  C8y C    34.9131  -16.6570
            11  O5x O    33.6901  -18.7480
            12  C8x C    30.0615  -16.6512
            13  O7a O    30.0673  -12.4461
            14  O6a O    32.4961  -12.4461
            15  C8y C    36.1304  -14.5604
            16  C1a C    36.1187  -17.3618
            17  C1b C    28.8559  -13.1392
            18  C8x C    37.3360  -15.2710
            19  C8x C    36.1304  -13.1625
            20  C1b C    27.6445  -12.4403
            21  C8x C    38.5534  -14.5720
            22  C8x C    37.3477  -12.4694
            23  N1y N    26.4330  -13.1392
            24  C8x C    38.5591  -13.1742
            25  C1x C    25.2216  -12.4403
            26  C1x C    26.4330  -14.5371
            27  C1x C    24.0101  -13.1333
            28  C1x C    25.2216  -15.2417
            29  C1x C    24.0043  -14.5312
BOND        32
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   15  18 2
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   21  24 2
            24   23  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29    8  12 2
            30    9  10 2
            31   22  24 1
            32   28  29 1
///
ENTRY       C07810            Obsolete  Compound
NAME        Transferred to D00687
///
ENTRY       C07811                      Compound
NAME        Hexocyclium
FORMULA     C20H33N2O
MASS        317.2593
REMARK
DBLINKS     CAS: 6004-98-4
            PubChem: 10013
            NIKKAJI: J8.332A
ATOM        23
            1   C8x C    26.2528  -22.9258
            2   C8x C    27.4559  -22.2181
            3   C8x C    27.4559  -20.8027
            4   C8x C    26.2528  -20.0950
            5   C8y C    25.0497  -20.8027
            6   C8x C    25.0497  -22.1474
            7   C1x C    25.1205  -17.9719
            8   C1y C    23.8466  -18.6796
            9   C1d C    23.8466  -20.0242
            10  C1x C    25.1205  -16.5565
            11  C1x C    23.9174  -15.8488
            12  C1x C    22.7143  -16.5565
            13  C1x C    22.6435  -17.9011
            14  C1b C    22.6435  -20.7319
            15  N1y N    21.4404  -20.0242
            16  C1x C    21.4404  -18.6088
            17  C1x C    20.2373  -17.9011
            18  N2y N    19.0342  -18.6088 #+
            19  C1x C    18.9634  -19.9535
            20  C1x C    20.1666  -20.6612
            21  O1a O    25.0724  -19.3165
            22  C1a C    17.8085  -17.9011
            23  C1a C    17.8085  -19.3165
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   15  20 1
            23    9  21 1
            24   18  22 1
            25   18  23 1
///
ENTRY       C07812            Obsolete  Compound
NAME        Transferred to D00688
///
ENTRY       C07813                      Compound
NAME        Beclomethasone dipropionate;
            Beclometasone dipropionate
FORMULA     C28H37ClO7
MASS        520.2228
REMARK      Same as: D00689
DBLINKS     CAS: 5534-09-8
            PubChem: 10015
            ChEBI: 3002
            NIKKAJI: J7.992H
ATOM        36
            1   C1z C    23.0609  -16.7586
            2   C1z C    21.8700  -17.4241
            3   C1y C    24.2402  -17.4591
            4   C5a C    23.0842  -15.0191
            5   O7a O    24.2576  -16.0521
            6   C1y C    21.8467  -18.7959
            7   C1x C    20.6790  -16.7352
            8   C1a C    21.8583  -16.0289
            9   C1x C    24.2226  -18.8309
            10  C1a C    25.4368  -18.1537
            11  C1b C    21.8932  -14.3069
            12  O5a O    24.2984  -14.3419
            13  C7a C    25.6411  -16.0521
            14  C1y C    20.6557  -19.4673
            15  C1y C    19.4939  -17.4007
            16  O7a O    20.6849  -14.9958
            17  C1b C    26.3242  -14.8553
            18  O6a O    26.3359  -17.2548
            19  C1z C    19.4823  -18.7784
            20  C1x C    20.6557  -20.8334
            21  O1a O    18.3031  -16.7235
            22  C7a C    19.4823  -14.3011
            23  C1a C    27.7077  -14.8553
            24  C1z C    18.2914  -19.4556
            25  X   Cl   19.4706  -20.1386
            26  C1x C    19.4706  -21.5163
            27  C1b C    18.2855  -14.9958
            28  O6a O    19.4765  -12.9117
            29  C2y C    18.2855  -20.8275
            30  C2x C    17.1063  -18.7725
            31  C1a C    18.2797  -18.0836
            32  C1a C    17.0887  -14.3011
            33  C2x C    17.1063  -21.5106
            34  C2x C    15.9270  -19.4556
            35  C5x C    15.9270  -20.8275
            36  O5x O    14.7362  -21.5046
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 2
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15   11  16 1
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   14  20 1
            20   15  21 1 #Up
            21   16  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   22  27 1
            27   22  28 2
            28   24  29 1
            29   24  30 1
            30   24  31 1 #Up
            31   27  32 1
            32   29  33 2
            33   30  34 2
            34   33  35 1
            35   35  36 2
            36    6   9 1
            37   15  19 1
            38   26  29 1
            39   34  35 1
///
ENTRY       C07814                      Compound
NAME        Homatropine
FORMULA     C16H21NO3
MASS        275.1521
REMARK
DBLINKS     CAS: 87-00-3
            PubChem: 10016
            NIKKAJI: J231.239E
ATOM        20
            1   C1x C    26.0400  -16.4500
            2   C1x C    26.3900  -15.2600
            3   C1y C    27.2300  -16.1700
            4   C1y C    27.5800  -14.9800
            5   N1y N    26.3200  -13.6500
            6   C1x C    29.1200  -16.1700
            7   C1x C    28.8400  -14.9800
            8   C1y C    30.1700  -16.7300
            9   O7a O    31.2200  -17.5700
            10  C7a C    32.4100  -17.5700
            11  C1c C    33.0400  -16.5200
            12  O6a O    33.0400  -18.7600
            13  C8y C    34.3000  -16.5200
            14  O1a O    32.4100  -15.4700
            15  C8x C    35.0000  -17.7800
            16  C8x C    36.4000  -17.7800
            17  C8x C    37.1000  -16.5200
            18  C8x C    36.4000  -15.3300
            19  C8x C    35.0000  -15.3300
            20  C1a C    25.5500  -12.4600
BOND        22
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 1
            14    4   5 1
            15    7   8 1
            16   13  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   13  19 1
            22    5  20 1
///
ENTRY       C07815                      Compound
NAME        Fluticasone
FORMULA     C22H27F3O4S
MASS        444.1582
REMARK      Same as: D07981
DBLINKS     CAS: 90566-53-3
            PubChem: 10017
            NIKKAJI: J22.755B
ATOM        30
            1   C2x C    19.6148  -28.4099
            2   C5x C    19.6148  -29.7361
            3   C2x C    20.8014  -30.4341
            4   C2y C    21.9183  -29.7361
            5   C1z C    21.9183  -28.4099
            6   C2x C    20.8014  -27.7118
            7   C1y C    23.1049  -30.4341
            8   C1x C    24.3614  -29.7361
            9   C1y C    24.3614  -28.4099
            10  C1z C    23.1049  -27.7118
            11  C1y C    25.4083  -27.7118
            12  C1z C    25.4083  -26.3856
            13  C1x C    24.3614  -25.6875
            14  C1y C    23.1049  -26.3856
            15  C1x C    27.7118  -27.7118
            16  C1y C    27.7118  -26.3856
            17  C1z C    26.5252  -25.6875
            18  O5x O    18.4281  -30.4341
            19  C1a C    21.9183  -27.0138
            20  X   F    23.1049  -29.0381
            21  O1a O    21.9183  -25.6875
            22  C1a C    25.4083  -24.9895
            23  O1a O    27.9212  -24.7801
            24  C1a C    29.1079  -26.3856
            25  X   F    23.1049  -31.8302
            26  C5a C    26.5252  -24.2916
            27  O5a O    27.7816  -23.5936
            28  S2a S    25.2687  -23.5936
            29  C1b C    24.0822  -24.2916
            30  X   F    22.8955  -23.5936
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Down
            27   16  24 1 #Down
            28    7  25 1 #Down
            29   17  26 1 #Up
            30   26  27 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
///
ENTRY       C07816                      Compound
NAME        Mometasone
FORMULA     C22H28Cl2O4
MASS        426.1365
REMARK      Same as: D08227
DBLINKS     CAS: 105102-22-5
            PubChem: 10018
            ChEBI: 6970
            NIKKAJI: J536.076E
ATOM        28
            1   C1z C    24.4935  -17.7103
            2   C1y C    25.6842  -18.3934
            3   C1z C    23.3142  -18.3934
            4   C1y C    24.4992  -16.3444
            5   X   Cl   24.4876  -19.0705
            6   C1y C    26.8635  -17.7103
            7   C1x C    25.6902  -19.7594
            8   C2y C    23.3142  -19.7651
            9   C2x C    22.1292  -17.7103
            10  C1a C    23.3026  -17.0274
            11  C1x C    25.6902  -15.6615
            12  O1a O    23.3085  -15.6498
            13  C1z C    26.8692  -16.3503
            14  C1x C    29.2159  -17.7163
            15  C1x C    24.4992  -20.4482
            16  C2x C    22.1292  -20.4482
            17  C2x C    20.9442  -18.3934
            18  C1z C    28.0426  -15.6672
            19  C1a C    26.8576  -14.9610
            20  C1y C    29.2218  -16.3560
            21  C5x C    20.9442  -19.7651
            22  C5a C    28.0368  -14.0855
            23  O1a O    29.2276  -14.9843
            24  C1a C    30.5351  -15.8715
            25  O5x O    19.7535  -20.4423
            26  C1b C    29.2335  -13.3907
            27  O5a O    26.8284  -13.4024
            28  X   Cl   30.4359  -14.0738
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 1 #Up
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 2
            17   13  18 1
            18   13  19 1 #Up
            19   14  20 1
            20   16  21 1
            21   18  22 1 #Up
            22   18  23 1 #Down
            23   20  24 1 #Down
            24   21  25 2
            25   22  26 1
            26   22  27 2
            27   26  28 1
            28    8  15 1
            29   11  13 1
            30   17  21 1
            31   18  20 1
///
ENTRY       C07817                      Compound
NAME        Mometasone furoate
FORMULA     C27H30Cl2O6
MASS        520.1419
REMARK      Same as: D00690
DBLINKS     CAS: 83919-23-7
            PubChem: 10019
            PDB-CCD: MOF
            NIKKAJI: J258.527H
ATOM        35
            1   C1z C    33.3200  -17.0100
            2   C1z C    32.2000  -17.7100
            3   C1y C    34.5100  -17.7100
            4   O7a O    35.2100  -15.8900
            5   C5a C    33.3200  -15.6800
            6   C1y C    32.2000  -19.0400
            7   C1x C    31.0100  -17.0100
            8   C1a C    32.2000  -16.3100
            9   C1x C    34.5100  -19.0400
            10  C1a C    35.8400  -18.0600
            11  C7a C    36.6100  -15.8900
            12  C1b C    34.5100  -14.9800
            13  O5a O    32.1300  -14.9800
            14  C1y C    31.0100  -19.7400
            15  C1y C    29.8200  -17.7100
            16  C8y C    37.2400  -14.7700
            17  O6a O    37.2400  -17.0800
            18  X   Cl   34.5100  -13.5800
            19  C1z C    29.8200  -19.0400
            20  C1x C    31.0100  -21.0700
            21  O1a O    28.7000  -17.0100
            22  C8x C    38.6400  -14.7700
            23  O2x O    36.8200  -13.4400
            24  C1z C    28.7000  -19.7400
            25  X   Cl   29.8200  -20.3700
            26  C1x C    29.8200  -21.7700
            27  C8x C    39.0600  -13.4400
            28  C8x C    37.9400  -12.6000
            29  C2y C    28.7000  -21.0700
            30  C2x C    27.5100  -19.0400
            31  C1a C    28.6300  -18.3400
            32  C2x C    27.5100  -21.7700
            33  C2x C    26.3200  -19.7400
            34  C5x C    26.3200  -21.0700
            35  O5x O    25.1300  -21.7000
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 2
            13    6  14 1
            14    7  15 1
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   14  19 1
            19   14  20 1
            20   15  21 1 #Up
            21   16  22 2
            22   16  23 1
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1
            30   24  31 1 #Up
            31   29  32 2
            32   30  33 2
            33   32  34 1
            34   34  35 2
            35    6   9 1
            36   15  19 1
            37   26  29 1
            38   27  28 2
            39   33  34 1
///
ENTRY       C07818                      Compound
NAME        Mepenzolate
FORMULA     C21H25NO3
MASS        339.1834
REMARK
DBLINKS     CAS: 25990-43-6
            PubChem: 10020
            NIKKAJI: J21.250D
ATOM        25
            1   C1x C    11.0600   -7.2100
            2   C1x C    12.2724   -6.5100
            3   C1y C    13.4849   -7.2100
            4   O7a O    14.6973   -6.5100
            5   C7a C    15.9097   -7.2100
            6   C1d C    17.1222   -6.5100
            7   C8y C    18.3346   -7.2100
            8   C8x C    19.5470   -6.5100
            9   C8x C    18.3346   -8.6100
            10  C8x C    19.5470   -9.3100
            11  C8x C    20.7595   -8.6100
            12  C8x C    20.7595   -7.2100
            13  C8y C    17.1222   -5.1103
            14  C8x C    18.3554   -4.3980
            15  C8x C    18.3552   -2.9980
            16  C8x C    17.1426   -2.2982
            17  C8x C    15.9094   -3.0105
            18  C8x C    15.9096   -4.4105
            19  O6a O    15.9097   -8.6099
            20  C1x C    13.4849   -8.6098
            21  C1x C    11.0600   -8.6100
            22  N2y N    12.2724   -9.3100 #+
            23  C1a C    12.9724  -10.5224
            24  C1a C    11.5724  -10.5224
            25  O0  O    18.3346   -5.8100 #-
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12    8  12 2
            13    6  13 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20    5  19 2
            21    3  20 1
            22    1  21 1
            23   21  22 1
            24   22  20 1
            25   22  23 1
            26   22  24 1
            27    6  25 1
///
ENTRY       C07819                      Compound
NAME        Dyphylline;
            Diprophylline
FORMULA     C10H14N4O4
MASS        254.1015
REMARK      Same as: D00691
DBLINKS     CAS: 479-18-5
            PubChem: 10021
            ChEBI: 4728
            KNApSAcK: C00030143
            NIKKAJI: J2.054K
ATOM        18
            1   C8y C    28.8427  -14.7000
            2   C8y C    28.8427  -16.0934
            3   N4y N    30.1664  -14.2820
            4   C8y C    27.6584  -14.0034
            5   N4y N    27.6584  -16.7900
            6   N5x N    30.1664  -16.5810
            7   C1b C    31.3507  -13.5854
            8   C8x C    31.0024  -15.4664
            9   N4y N    26.4044  -14.7000
            10  O5x O    27.6584  -12.6100
            11  C8y C    26.4044  -16.0934
            12  C1a C    27.6584  -18.2530
            13  C1c C    32.5351  -14.2820
            14  C1a C    25.2201  -14.0034
            15  O5x O    25.2201  -16.7900
            16  C1b C    33.7891  -13.5854
            17  O1a O    32.5351  -15.6754
            18  O1a O    34.9734  -14.2820
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 2
            15   13  16 1
            16   13  17 1
            17   16  18 1
            18    6   8 2
            19    9  11 1
///
ENTRY       C07821            Obsolete  Compound
NAME        Transferred to D00693
///
ENTRY       C07822            Obsolete  Compound
NAME        Transferred to D00694
///
ENTRY       C07823            Obsolete  Compound
NAME        Transferred to D00695
///
ENTRY       C07824            Obsolete  Compound
NAME        Transferred to D00696
///
ENTRY       C07825                      Compound
NAME        Flumazenil
FORMULA     C15H14FN3O3
MASS        303.1019
REMARK      Same as: D00697
DBLINKS     CAS: 78755-81-4
            PubChem: 10027
            ChEBI: 5103
            NIKKAJI: J23.594F
ATOM        22
            1   C5x C    29.9600  -17.3600
            2   C8y C    29.1200  -16.2400
            3   C8y C    29.4000  -14.9100
            4   N4y N    30.6600  -14.2800
            5   N1y N    31.3600  -17.3600
            6   C8y C    31.9200  -14.9100
            7   C1x C    32.2000  -16.3100
            8   C8x C    28.4200  -13.9300
            9   C8x C    27.0900  -14.2800
            10  C8y C    26.7400  -15.6800
            11  C8x C    27.7900  -16.6600
            12  X   F    25.4100  -16.0300
            13  O5x O    29.3300  -18.6200
            14  C1a C    31.9200  -18.6200
            15  C8y C    32.9000  -13.9300
            16  N5x N    32.2700  -12.6700
            17  C8x C    30.8700  -12.9500
            18  C7a C    34.3000  -13.9300
            19  O7a O    35.0000  -15.1200
            20  O6a O    35.0700  -12.6700
            21  C1b C    36.4700  -15.1200
            22  C1a C    37.1700  -16.3800
BOND        24
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13   10  12 1
            14    1  13 2
            15    5  14 1
            16    6  15 2
            17   15  16 1
            18   16  17 2
            19    4  17 1
            20   15  18 1
            21   18  19 1
            22   18  20 2
            23   19  21 1
            24   21  22 1
///
ENTRY       C07826                      Compound
NAME        Aprobarbital
FORMULA     C10H14N2O3
MASS        210.1004
REMARK      Same as: D00698
DBLINKS     CAS: 77-02-1
            PubChem: 10028
            ChEBI: 2791
            NIKKAJI: J38.379A
ATOM        15
            1   C1z C    21.9683  -18.0308
            2   C5x C    21.9683  -19.4312
            3   C5x C    20.7547  -17.3306
            4   C1b C    21.9626  -16.6363
            5   C1c C    23.3570  -18.0308
            6   N1x N    20.7547  -20.1373
            7   O5x O    23.1821  -20.1373
            8   N1x N    19.5352  -18.0308
            9   O5x O    20.7547  -15.9304
            10  C2b C    23.1761  -15.9361
            11  C1a C    24.0455  -16.8230
            12  C1a C    24.0572  -19.2445
            13  C5x C    19.5352  -19.4312
            14  C2a C    23.1761  -14.5417
            15  O5x O    18.3217  -20.1373
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 2
            14   13  15 2
            15    8  13 1
///
ENTRY       C07827                      Compound
NAME        Butabarbital
FORMULA     C10H16N2O3
MASS        212.1161
REMARK      Same as: D03180
DBLINKS     CAS: 125-40-6
            PubChem: 10029
            ChEBI: 3228
            NIKKAJI: J5.371F
ATOM        15
            1   C1z C    24.5389  -15.1482
            2   C5x C    23.3435  -14.4658
            3   C5x C    24.5389  -16.5652
            4   C1c C    25.9267  -15.1423
            5   C1b C    24.5972  -13.7427
            6   N1x N    22.1189  -15.1482
            7   O5x O    23.3435  -13.0722
            8   N1x N    23.3435  -17.2649
            9   O5x O    25.7518  -17.2649
            10  C1b C    26.6208  -13.9294
            11  C1a C    26.6324  -16.3553
            12  C1a C    25.8042  -13.0256
            13  C5x C    22.1189  -16.5652
            14  C1a C    28.0144  -13.9294
            15  O5x O    20.9002  -17.2649
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   13  15 2
            15    8  13 1
///
ENTRY       C07828            Obsolete  Compound
NAME        Transferred to D00699
///
ENTRY       C07829                      Compound
NAME        Mephobarbital
FORMULA     C13H14N2O3
MASS        246.1004
REMARK      Same as: D00700
DBLINKS     CAS: 115-38-8
            PubChem: 10031
            ChEBI: 6758
            NIKKAJI: J2.468F
ATOM        18
            1   C1z C    25.7125  -18.6779
            2   C8y C    26.9172  -17.9703
            3   C5x C    25.7125  -20.0815
            4   C5x C    24.4727  -17.9937
            5   C1b C    26.9114  -19.3739
            6   C8x C    28.1278  -18.6546
            7   C8x C    26.9697  -16.5666
            8   N1y N    24.4727  -20.7833
            9   O5x O    26.9055  -20.7833
            10  N1x N    23.2678  -18.6779
            11  O5x O    24.4727  -16.5783
            12  C1a C    28.3151  -19.3739
            13  C8x C    29.3327  -17.9469
            14  C8x C    28.1044  -15.8591
            15  C5x C    23.2678  -20.0815
            16  C1a C    24.5310  -22.1870
            17  C8x C    29.3210  -16.5492
            18  O5x O    22.0572  -20.7776
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15    8  16 1
            16   13  17 2
            17   15  18 2
            18   10  15 1
            19   14  17 1
///
ENTRY       C07830            Obsolete  Compound
NAME        Transferred to D00701
///
ENTRY       C07831            Obsolete  Compound
NAME        Transferred to D00702
///
ENTRY       C07832                      Compound
NAME        Ethinamate
FORMULA     C9H13NO2
MASS        167.0946
REMARK      Same as: D00703
DBLINKS     CAS: 126-52-3
            PubChem: 10034
            NIKKAJI: J2.513E
ATOM        12
            1   C1z C    29.4818  -16.1230
            2   O7a O    30.6945  -16.8285
            3   C1x C    28.2808  -16.8285
            4   C1x C    29.4877  -14.7237
            5   C7a C    31.9071  -16.1230
            6   C1x C    27.0681  -16.1230
            7   C1x C    28.2808  -14.0241
            8   N1a N    33.1197  -16.8285
            9   O6a O    31.9014  -14.7237
            10  C1x C    27.0681  -14.7237
            11  C3b C    29.4818  -17.5230
            12  C3a C    29.4818  -18.9230
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    7  10 1
            11    1  11 1
            12   11  12 3
///
ENTRY       C07833                      Compound
NAME        Ethchlorvynol
FORMULA     C7H9ClO
MASS        144.0342
REMARK      Same as: D00704
DBLINKS     CAS: 113-18-8
            PubChem: 10035
            NIKKAJI: J5.130F
ATOM        9
            1   C1d C    22.3890  -16.2982
            2   C2b C    21.1737  -15.6087
            3   C1b C    23.5984  -15.5971
            4   C3b C    22.3773  -17.7004
            5   O1a O    22.3773  -14.8959
            6   C2b C    19.9643  -16.3041
            7   C1a C    24.8136  -16.2924
            8   C3a C    22.3714  -19.1084
            9   X   Cl   18.7491  -15.6147
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 3
            8     6   9 1
///
ENTRY       C07834                      Compound
NAME        Paraldehyde
FORMULA     C6H12O3
MASS        132.0786
REMARK      Same as: D00705
DBLINKS     CAS: 123-63-7
            PubChem: 10036
            ChEBI: 27909
            NIKKAJI: J5.543C
ATOM        9
            1   C1y C    25.0658  -20.7879
            2   O2x O    23.8492  -20.0919
            3   O2x O    26.2708  -20.0919
            4   C1a C    25.0542  -22.1860
            5   C1y C    23.8492  -18.6940
            6   C1y C    26.2708  -18.6940
            7   O2x O    25.0658  -17.9862
            8   C1a C    22.6326  -17.9862
            9   C1a C    27.4757  -17.9804
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6   7 1
///
ENTRY       C07835            Obsolete  Compound
NAME        Transferred to D00706
///
ENTRY       C07836                      Compound
NAME        D-glycero-D-manno-Heptose 7-phosphate
FORMULA     C7H15O10P
MASS        290.0403
REACTION    R05645 R05646
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.7.1.-         5.-.-.-
DBLINKS     PubChem: 10038
            ChEBI: 28723
            KNApSAcK: C00019574
            PDB-CCD: M7P
            3DMET: B05257
            NIKKAJI: J2.185.467K
ATOM        18
            1   C1y C    -0.6069   -0.1931
            2   C1y C    -0.5897   -1.0172
            3   O2x O     0.1000    0.2379
            4   C1c C    -1.3345    0.2103
            5   C1y C     0.1310   -1.4207
            6   O1a O    -1.3000   -1.4448
            7   C1y C     0.8276   -0.1621
            8   C1b C    -1.1483    1.0138
            9   O1a O    -2.0414   -0.2276
            10  C1y C     0.8379   -0.9897
            11  O1a O     0.1448   -2.2448
            12  O1a O     1.5414    0.2655
            13  O2b O    -0.3241    1.0379
            14  O1a O     1.5655   -1.3931
            15  P1b P     0.3759    1.4724
            16  O1c O     1.0793    1.9069
            17  O1c O     0.8069    0.7690
            18  O1c O    -0.0621    2.1724
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1
            12    8  13 1
            13   10  14 1 #Up
            14   13  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    7  10 1
///
ENTRY       C07837                      Compound
NAME        Fomepizole;
            4-Methylpyrazole
FORMULA     C4H6N2
MASS        82.0531
REMARK      Same as: D00707
DBLINKS     CAS: 7554-65-6
            PubChem: 10039
            ChEBI: 5141
            PDB-CCD: 4PZ
            NIKKAJI: J35.396E
ATOM        6
            1   C8y C    21.8459  -16.2459
            2   C8x C    23.2400  -16.2459
            3   C8x C    21.4084  -14.9216
            4   C1a C    20.8425  -17.2317
            5   N5x N    23.6775  -14.9216
            6   N4x N    22.5459  -14.0931
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   6 1
///
ENTRY       C07838                      Compound
NAME        D-glycero-D-manno-Heptose 1-phosphate
FORMULA     C7H15O10P
MASS        290.0403
REACTION    R05644 R05647
PATHWAY     ko00540  Lipopolysaccharide biosynthesis
            ko01100  Metabolic pathways
ENZYME      2.7.7.-         3.1.3.-
DBLINKS     PubChem: 10040
            ChEBI: 28137
            3DMET: B05258
            NIKKAJI: J2.765.347B
ATOM        18
            1   C1y C    55.6016  -31.6401
            2   O2x O    56.7812  -30.8869
            3   C1y C    55.6600  -33.0356
            4   C1c C    54.3578  -30.9861
            5   C1y C    58.0307  -31.5349
            6   C1y C    56.8921  -33.6896
            7   O1a O    54.4746  -33.7831
            8   C1b C    54.6440  -29.6138
            9   O1a O    53.1784  -31.7393
            10  C1y C    58.0775  -32.9364
            11  O2b O    59.2218  -30.7817
            12  O1a O    56.9505  -35.0853
            13  O1a O    56.0395  -29.6138
            14  O1a O    59.3212  -33.5904
            15  P1b P    60.3840  -30.0226
            16  O1c O    61.5577  -29.2635
            17  O1c O    61.1430  -31.1963
            18  O1c O    59.6189  -28.8547
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1 #Up
            12    8  13 1
            13   10  14 1 #Up
            14   11  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    6  10 1
///
ENTRY       C07839                      Compound
NAME        Ethotoin
FORMULA     C11H12N2O2
MASS        204.0899
REMARK      Same as: D00708
DBLINKS     CAS: 86-35-1
            PubChem: 10041
            NIKKAJI: J3.894F
ATOM        15
            1   C1y C    31.4885  -15.7732
            2   C8y C    32.6877  -15.0595
            3   C5x C    31.0965  -17.1186
            4   N1x N    30.3362  -14.9835
            5   C8x C    32.6934  -13.6616
            6   C8x C    33.9043  -15.7615
            7   N1y N    29.6928  -17.1596
            8   O5x O    31.9506  -18.2300
            9   C5x C    29.2247  -15.8317
            10  C8x C    33.9043  -12.9654
            11  C8x C    35.1094  -15.0595
            12  C1b C    28.8912  -18.3060
            13  O5x O    27.8794  -15.4339
            14  C8x C    35.1151  -13.6616
            15  C1a C    27.4875  -18.3585
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    9  13 2
            13   10  14 1
            14   12  15 1
            15    7   9 1
            16   11  14 2
///
ENTRY       C07840                      Compound
NAME        Fosphenytoin
FORMULA     C16H15N2O6P
MASS        362.0668
REMARK      Same as: D07993
DBLINKS     CAS: 93390-81-9
            PubChem: 10042
            NIKKAJI: J540.502E
ATOM        25
            1   C1z C    27.3700  -17.7800
            2   C5x C    26.2500  -16.9400
            3   N1x N    28.4900  -16.9400
            4   N1y N    26.7400  -15.6100
            5   C5x C    28.0700  -15.6100
            6   O5x O    28.9100  -14.4900
            7   C1b C    25.8300  -14.5600
            8   O5x O    24.8500  -16.9400
            9   C8x C    23.9400  -18.6900
            10  C8x C    23.9400  -20.0900
            11  C8x C    25.1300  -20.7900
            12  C8x C    26.3200  -20.0900
            13  C8y C    26.3200  -18.6900
            14  C8x C    25.1300  -17.9900
            15  C8y C    28.4900  -18.6900
            16  C8x C    28.4900  -20.0900
            17  C8x C    29.7500  -20.7900
            18  C8x C    30.9400  -20.0900
            19  C8x C    30.9400  -18.6900
            20  C8x C    29.7500  -17.9900
            21  O2b O    24.4300  -14.7700
            22  P1b P    23.5200  -13.7200
            23  O1c O    22.5400  -12.7400
            24  O1c O    24.5000  -12.8100
            25  O1c O    22.4700  -14.7700
BOND        27
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     5   6 2
            6     4   5 1
            7     4   7 1
            8     2   8 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15    1  13 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22    1  15 1
            23    7  21 1
            24   21  22 1
            25   22  23 2
            26   22  24 1
            27   22  25 1
///
ENTRY       C07841                      Compound
NAME        Levetiracetam
FORMULA     C8H14N2O2
MASS        170.1055
REMARK      Same as: D00709
DBLINKS     CAS: 102767-28-2
            PubChem: 10043
            NIKKAJI: J523.599E
ATOM        12
            1   N1y N    25.0227  -19.4670
            2   C1c C    26.2285  -18.7588
            3   C5x C    23.8869  -18.6416
            4   C1x C    24.5836  -20.7959
            5   C5a C    27.4345  -19.4553
            6   C1b C    26.9193  -17.5470
            7   C1x C    22.7514  -19.4670
            8   O5x O    23.8694  -17.2426
            9   C1x C    23.1844  -20.7959
            10  N1a N    28.6463  -18.7530
            11  O5a O    27.4286  -20.8545
            12  C1a C    28.3185  -17.5353
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7   9 1
///
ENTRY       C07842            Obsolete  Compound
NAME        Transferred to D00710
///
ENTRY       C07843            Obsolete  Compound
NAME        Transferred to D00711
///
ENTRY       C07844                      Compound
NAME        Methohexital
FORMULA     C14H18N2O3
MASS        262.1317
REMARK      Same as: D04985
DBLINKS     CAS: 151-83-7
            PubChem: 10046
            ChEBI: 102216
            NIKKAJI: J10.986J
ATOM        19
            1   C1z C     8.1900  -11.3400
            2   C5x C     8.1900  -12.7400
            3   C5x C     6.9300  -10.6400
            4   C1c C     9.5200  -11.3400
            5   C1b C     8.1900   -9.9400
            6   N1y N     6.9300  -13.4400
            7   O5x O     9.3800  -13.4400
            8   N1x N     5.7400  -11.3400
            9   O5x O     7.0000   -9.2400
            10  C3b C    10.2200  -10.1500
            11  C1a C    10.5700  -12.3200
            12  C2b C     9.3800   -9.2400
            13  C5x C     5.7400  -12.7400
            14  C1a C     7.0000  -14.8400
            15  C2a C     9.3800   -7.8400
            16  O5x O     4.5500  -13.4400
            17  C3b C    10.8500   -8.8900
            18  C1b C    11.2700   -7.5600
            19  C1a C    12.6700   -7.2800
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14   12  15 2
            15   13  16 2
            16    8  13 1
            17   10  17 3
            18   17  18 1
            19   18  19 1
///
ENTRY       C07845            Obsolete  Compound
NAME        Transferred to D00712
///
ENTRY       C07846                      Compound
NAME        Thiamylal;
            5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid
FORMULA     C12H18N2O2S
MASS        254.1089
REMARK      Same as: D06106
DBLINKS     CAS: 77-27-0
            PubChem: 10048
            ChEBI: 9536
            NIKKAJI: J38.391K
ATOM        17
            1   C1z C    24.6725  -18.5834
            2   C5x C    24.6725  -19.9889
            3   C5x C    23.4653  -17.8894
            4   C1c C    26.0662  -18.5834
            5   C1b C    24.6666  -17.1896
            6   N1x N    23.4653  -20.6944
            7   O5x O    25.8737  -20.6944
            8   N1x N    22.2465  -18.5834
            9   O5x O    23.4477  -16.4840
            10  C1b C    26.7544  -17.3763
            11  C2b C    25.8737  -16.4957
            12  C2y C    22.2465  -19.9889
            13  C1b C    28.1483  -17.3763
            14  C2a C    25.8737  -15.0960
            15  S0  S    21.0276  -20.6887
            16  C1a C    28.8423  -16.1631
            17  C1a C    26.7805  -19.8128
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   10  13 1
            13   11  14 2
            14   12  15 2
            15   13  16 1
            16    8  12 1
            17    4  17 1
///
ENTRY       C07847            Obsolete  Compound
NAME        Transferred to D00713
///
ENTRY       C07848            Obsolete  Compound
NAME        Transferred to D00714
///
ENTRY       C07849                      Compound
NAME        Methantheline
FORMULA     C21H26NO3
MASS        340.1913
REMARK
DBLINKS     CAS: 5818-17-7
            PubChem: 10051
            NIKKAJI: J8.071C
ATOM        25
            1   C8x C    26.6700  -18.2000
            2   C8x C    26.6700  -19.6000
            3   C8x C    27.9300  -20.3000
            4   C8y C    29.1200  -19.6000
            5   C8y C    29.1200  -18.2000
            6   C8x C    27.9300  -17.5000
            7   O2x O    30.3800  -20.3000
            8   C8y C    31.5700  -19.6000
            9   C8y C    31.5700  -18.2000
            10  C1y C    30.3800  -17.5000
            11  C8x C    32.7600  -20.3000
            12  C8x C    34.0200  -19.6000
            13  C8x C    34.0200  -18.2000
            14  C8x C    32.7600  -17.5000
            15  C7a C    30.3800  -16.1000
            16  O7a O    31.5700  -15.4000
            17  O6a O    29.1200  -15.4000
            18  C1b C    32.7600  -16.0300
            19  C1b C    33.9500  -15.4000
            20  N1d N    35.1400  -16.1000 #+
            21  C1b C    36.3300  -15.4000
            22  C1a C    35.1400  -17.5000
            23  C1a C    37.5200  -16.1000
            24  C1b C    35.1400  -14.6300
            25  C1a C    36.3300  -14.0000
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   15  17 2
            20   16  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   20  22 1
            25   21  23 1
            26   20  24 1
            27   24  25 1
///
ENTRY       C07850            Obsolete  Compound
NAME        Transferred to D00715
///
ENTRY       C07851                      Compound
NAME        Oxyphencyclimine
FORMULA     C20H28N2O3
MASS        344.21
REMARK      Same as: D08325
DBLINKS     CAS: 125-53-1
            PubChem: 10053
            NIKKAJI: J5.375I
ATOM        25
            1   C1x C    18.9728  -18.6961
            2   C1x C    18.9728  -20.0966
            3   N1y N    20.1856  -20.7968
            4   C2y C    21.3986  -20.0966
            5   N2x N    21.3986  -18.6961
            6   C1x C    20.1856  -17.9958
            7   C1b C    22.6365  -20.7968
            8   O7a O    23.8494  -20.0966
            9   C7a C    25.0622  -20.7968
            10  C1d C    26.2751  -20.0966
            11  C8y C    27.4880  -20.7968
            12  C1y C    26.2751  -18.6962
            13  C1x C    27.4731  -18.0044
            14  C1x C    27.4730  -16.6039
            15  C1x C    26.2601  -15.9038
            16  C1x C    25.0620  -16.5955
            17  C1x C    25.0621  -17.9960
            18  C8x C    27.4880  -22.1970
            19  C8x C    28.7008  -22.8972
            20  C8x C    29.9137  -22.1970
            21  C8x C    29.9136  -20.7968
            22  C8x C    28.7008  -20.0966
            23  O1a O    27.4880  -19.3963
            24  O6a O    25.0622  -22.1973
            25  C1a C    20.1856  -22.1971
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   11  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   11  22 1
            25   10  23 1
            26    9  24 2
            27    3  25 1
///
ENTRY       C07852                      Compound
NAME        Propiverine
FORMULA     C23H29NO3
MASS        367.2147
REMARK      Same as: D08441
DBLINKS     CAS: 60569-19-9
            PubChem: 10054
            NIKKAJI: J128.608K
ATOM        27
            1   C1x C    19.9431  -20.7679
            2   N1y N    19.9431  -22.1664
            3   C1x C    21.1542  -22.8657
            4   C1x C    22.3655  -22.1664
            5   C1y C    22.3655  -20.7679
            6   C1x C    21.1542  -20.0687
            7   O7a O    23.6017  -20.0687
            8   C7a C    24.8130  -20.7679
            9   C1d C    26.0241  -20.0687
            10  C8y C    27.2352  -20.7679
            11  C8x C    28.4464  -20.0687
            12  C8x C    29.6575  -20.7679
            13  C8y C    26.0241  -18.6702
            14  C8x C    27.2373  -17.9697
            15  C8x C    27.2373  -16.5712
            16  C8x C    26.0261  -15.8719
            17  C8x C    24.8130  -16.5724
            18  C8x C    24.8130  -17.9709
            19  C8x C    27.2352  -22.1664
            20  C8x C    28.4464  -22.8657
            21  C8x C    29.6575  -22.1664
            22  O2a O    27.2352  -19.3694
            23  C1b C    28.4464  -18.6702
            24  C1b C    29.6782  -19.3816
            25  C1a C    30.8831  -18.6861
            26  O6a O    24.8130  -22.1662
            27  C1a C    18.7320  -22.8657
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13    9  13 1
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   13  18 2
            20   10  19 2
            21   19  20 1
            22   20  21 2
            23   21  12 1
            24    9  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28    8  26 2
            29    2  27 1
///
ENTRY       C07853                      Compound
NAME        Clidinium
FORMULA     C22H26NO3
MASS        352.1913
DBLINKS     CAS: 7020-55-5
            PubChem: 10055
            ChEBI: 3743
            NIKKAJI: J350.296A
ATOM        26
            1   C1d C    25.1782  -21.1877
            2   C8y C    26.4080  -21.8902
            3   C8y C    25.1766  -19.7764
            4   C7a C    23.9661  -21.9006
            5   C8x C    27.6280  -21.1795
            6   C8x C    26.4096  -23.3013
            7   C8x C    26.3995  -19.0707
            8   C8x C    23.9497  -19.0788
            9   O7a O    22.7514  -21.1892
            10  O6a O    23.9729  -23.3088
            11  C8x C    28.8498  -21.8798
            12  C8x C    27.6365  -23.9990
            13  C8x C    26.3899  -17.6573
            14  C8x C    23.9481  -17.6676
            15  C1y C    21.5422  -21.9071
            16  C8x C    28.8565  -23.2882
            17  C8x C    25.1681  -16.9569
            18  C1y C    20.2820  -21.1752
            19  C1x C    21.5335  -23.3579
            20  C1x C    19.0208  -21.8964
            21  C1x C    20.6944  -22.4952
            22  N2y N    20.2774  -24.0764 #+
            23  C1x C    19.0221  -23.3415
            24  C1x C    19.8500  -22.6845
            25  O1a O    26.3906  -20.4877
            26  C1a C    20.2774  -25.4764
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   13  17 2
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   12  16 2
            25   14  17 1
            26   22  23 1
            27   22  24 1
            28    1  25 1
            29   22  26 1
///
ENTRY       C07854            Obsolete  Compound
NAME        Transferred to D00716
///
ENTRY       C07855            Obsolete  Compound
NAME        Transferred to D00717
///
ENTRY       C07856            Obsolete  Compound
NAME        Transferred to D00718
///
ENTRY       C07857            Obsolete  Compound
NAME        Transferred to D00719
///
ENTRY       C07858            Obsolete  Compound
NAME        Transferred to D00720
///
ENTRY       C07859            Obsolete  Compound
NAME        Transferred to D00721
///
ENTRY       C07860            Obsolete  Compound
NAME        Transferred to D00722
///
ENTRY       C07861                      Compound
NAME        Tridihexethyl
FORMULA     C21H36NO
MASS        318.2797
REMARK
DBLINKS     CAS: 60-49-1
            PubChem: 10063
            ChEBI: 9701
            NIKKAJI: J4.804F
ATOM        23
            1   C1a C    11.1300  -18.6900
            2   C1b C    12.3424  -17.9900
            3   N1d N    13.5549  -18.6900 #+
            4   C1b C    14.7673  -17.9900
            5   C1b C    15.9797  -18.6900
            6   C1d C    17.1922  -17.9900
            7   C8y C    18.4046  -18.6900
            8   C8x C    19.6170  -17.9900
            9   C8x C    20.8295  -18.6900
            10  C8x C    18.4046  -20.0900
            11  C8x C    19.6170  -20.7900
            12  C8x C    20.8295  -20.0900
            13  C1y C    17.1922  -16.5903
            14  C1x C    18.4254  -15.8780
            15  C1x C    18.4252  -14.4780
            16  C1x C    17.2126  -13.7782
            17  C1x C    15.9794  -14.4905
            18  C1x C    15.9796  -15.8905
            19  O1a O    18.4046  -17.2900
            20  C1b C    13.5549  -20.0900
            21  C1a C    12.3614  -20.7793
            22  C1b C    13.5549  -17.2900
            23  C1a C    12.5649  -16.3001
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 2
            9     7  10 2
            10   10  11 1
            11   11  12 2
            12   12   9 1
            13    6  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20    6  19 1
            21    3  20 1
            22   20  21 1
            23    3  22 1
            24   22  23 1
///
ENTRY       C07862                      Compound
NAME        Tridihexethyl iodide
FORMULA     C21H36NO. I
MASS        445.1842
DBLINKS     CAS: 125-99-5
            PubChem: 10064
            ChEBI: 9704
            NIKKAJI: J300.504F
ATOM        24
            1   C1d C    26.6000  -20.0900
            2   C8y C    27.7900  -20.7900
            3   C1y C    26.6000  -18.6900
            4   C1b C    25.4100  -20.7900
            5   C8x C    27.7900  -22.1900
            6   C8x C    29.0500  -20.0900
            7   C1x C    25.4100  -17.9900
            8   C1x C    27.7900  -17.9900
            9   C1b C    24.1500  -20.0900
            10  C8x C    29.0500  -22.8900
            11  C8x C    30.2400  -20.7900
            12  C1x C    25.4100  -16.5900
            13  C1x C    27.7900  -16.5900
            14  N1d N    22.9600  -20.7900 #+
            15  C8x C    30.2400  -22.1900
            16  C1x C    26.6000  -15.8900
            17  C1b C    21.7700  -20.0900
            18  C1b C    22.9600  -22.1900
            19  C1a C    20.5800  -20.7900
            20  C1a C    21.7476  -22.8900
            21  C1b C    22.9600  -19.3900
            22  C1a C    21.9701  -18.4001
            23  O1a O    27.8124  -19.3900
            24  X   I    19.3200  -18.8300 #-
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 1
            18   17  19 1
            19   11  15 2
            20   13  16 1
            21   18  20 1
            22   14  21 1
            23   21  22 1
            24    1  23 1
///
ENTRY       C07863            Obsolete  Compound
NAME        Transferred to D00723
///
ENTRY       C07864                      Compound
NAME        Rabeprazole
FORMULA     C18H21N3O3S
MASS        359.1304
REMARK      Same as: D08463
DBLINKS     CAS: 117976-89-3
            PubChem: 10066
            ChEBI: 8768
            NIKKAJI: J395.966J
ATOM        25
            1   C8y C    34.8185  -21.0948
            2   C8y C    34.1104  -22.3061
            3   N4x N    33.8707  -20.0535
            4   C8x C    36.2169  -21.0365
            5   N5x N    32.6012  -22.0135
            6   C8x C    34.8068  -23.5232
            7   C8y C    32.5949  -20.6151
            8   C8x C    36.9074  -22.3178
            9   C8x C    36.2052  -23.5290
            10  S4a S    31.3837  -19.9187
            11  C1b C    30.1727  -20.6209
            12  O3c O    31.3837  -18.5203
            13  C8y C    28.9614  -19.9187
            14  C8y C    27.7502  -20.6209
            15  N5x N    28.9614  -18.5203
            16  C8y C    26.5331  -19.9187
            17  C1a C    27.7502  -22.0195
            18  C8x C    27.7502  -17.8182
            19  C8x C    26.5331  -18.5203
            20  O2a O    25.3218  -20.6209
            21  C1b C    24.1106  -19.9187
            22  C1b C    22.8994  -20.6151
            23  C1b C    21.6883  -19.9130
            24  O2a O    20.4771  -20.6092
            25  C1a C    19.2659  -19.9070
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 2
            19   16  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25    5   7 2
            26    8   9 2
            27   18  19 1
///
ENTRY       C07865                      Compound
NAME        Rabeprazole sodium
FORMULA     C18H20N3O3S. Na
MASS        381.1123
REMARK      Same as: D00724
DBLINKS     CAS: 117976-90-6
            PubChem: 10067
            ChEBI: 8769
            NIKKAJI: J561.822C
ATOM        26
            1   C8y C    34.0858  -22.3178
            2   C8y C    34.7938  -21.1067
            3   N5x N    32.5768  -22.0253
            4   C8x C    34.7821  -23.5348
            5   N5x N    33.8459  -20.0653 #-
            6   C8x C    36.1920  -21.1184
            7   C8y C    32.5705  -20.6271
            8   C8x C    36.1803  -23.5405
            9   C8x C    36.8824  -22.3295
            10  S4a S    31.3595  -19.9308
            11  C1b C    30.1484  -20.6328
            12  O3c O    31.3595  -18.5326
            13  C8y C    28.9374  -19.9308
            14  C8y C    27.7263  -20.6328
            15  N5x N    28.9374  -18.5326
            16  C8y C    26.5095  -19.9308
            17  C1a C    27.7263  -22.0312
            18  C8x C    27.7263  -17.8305
            19  C8x C    26.5095  -18.5326
            20  O2a O    25.2984  -20.6328
            21  C1b C    24.0874  -19.9308
            22  C1b C    22.8705  -20.6271
            23  C1b C    21.6652  -19.9250
            24  O2a O    20.4484  -20.6211
            25  C1a C    19.2373  -19.9191
            26  Z   Na   35.4548  -18.4272 #+
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 2
            19   16  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25    5   7 1
            26    8   9 2
            27   18  19 1
///
ENTRY       C07866                      Compound
NAME        Dolasetron
FORMULA     C19H20N2O3
MASS        324.1474
REMARK      Same as: D07867
DBLINKS     CAS: 115956-12-2
            PubChem: 10068
            NIKKAJI: J332.097I
ATOM        24
            1   O7a O    18.1629  -16.4120
            2   C1y C    17.1388  -15.7976
            3   C7a C    19.5966  -16.4120
            4   C8y C    20.2793  -15.2514
            5   O6a O    20.2793  -17.6409
            6   C8y C    21.6448  -15.1831
            7   C8y C    21.9178  -13.8177
            8   N4x N    20.7572  -13.1350
            9   C8x C    19.7331  -14.0225
            10  C8x C    22.5323  -16.0707
            11  C8x C    23.8977  -15.6610
            12  C8x C    24.1708  -14.3639
            13  C8x C    23.1467  -13.4080
            14  C1y C    15.0224  -15.1831
            15  N1y N    15.5686  -12.5888
            16  C1x C    14.2031  -15.7976
            17  C1x C    16.2513  -15.1831
            18  C1y C    15.5686  -13.9542
            19  C1x C    14.3397  -11.9061
            20  C1y C    13.1790  -13.9542
            21  C1x C    14.3397  -14.6369
            22  C1x C    16.7292  -14.6369
            23  C5x C    13.1790  -12.5888
            24  O5x O    11.9501  -11.9061
BOND        28
            1     2   1 1
            2     1   3 1
            3     3   4 1
            4     3   5 2
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4   9 2
            10    6  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    7  13 2
            15   14  15 1
            16   14  16 1
            17   14  17 1
            18   15  18 1
            19   15  19 1
            20   16  20 1
            21   17   2 1
            22   18  21 1
            23   18  22 1
            24   19  23 1
            25   23  24 2
            26   20  21 1
            27   20  23 1
            28    2  22 1
///
ENTRY       C07867            Obsolete  Compound
NAME        Transferred to D00725
///
ENTRY       C07868                      Compound
NAME        Metoclopramide
FORMULA     C14H22ClN3O2
MASS        299.1401
REMARK      Same as: D00726
DBLINKS     CAS: 364-62-5
            PubChem: 10070
            NIKKAJI: J2.037K
ATOM        20
            1   C8y C    29.6159  -16.8048
            2   C8y C    29.6159  -15.4045
            3   C8x C    28.4256  -17.5050
            4   C5a C    30.8762  -17.5050
            5   C8x C    28.4256  -14.7044
            6   O2a O    30.8762  -14.7044
            7   C8y C    27.2355  -16.8048
            8   N1b N    32.0666  -16.8048
            9   O5a O    30.8762  -18.9053
            10  C8y C    27.2355  -15.4045
            11  C1a C    32.0666  -15.4045
            12  X   Cl   26.0452  -17.5050
            13  C1b C    33.3268  -17.5050
            14  N1a N    26.0452  -14.7044
            15  C1b C    34.5171  -16.8048
            16  N1c N    35.7074  -17.5050
            17  C1b C    36.9677  -16.8048
            18  C1b C    35.7074  -18.9053
            19  C1a C    38.1579  -17.5050
            20  C1a C    36.9677  -19.6054
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7  10 2
///
ENTRY       C07869            Obsolete  Compound
NAME        Transferred to D00727
///
ENTRY       C07870                      Compound
NAME        Bismuth subsalicylate
FORMULA     C7H5BiO4
MASS        361.9992
REMARK      Same as: D00728
DBLINKS     CAS: 14882-18-9
            PubChem: 10072
            NIKKAJI: J792.026A
ATOM        12
            1   C8y C    -0.4207   -0.0310
            2   C8y C     0.3069   -0.4448
            3   C8y C    -0.4241    0.7931
            4   C8x C    -1.1310   -0.4448
            5   O2x O     1.0138   -0.0345
            6   C8x C     0.3069   -1.2759
            7   O7x O     0.2966    1.2069
            8   O6a O    -1.1379    1.2034
            9   C8x C    -1.1310   -1.2759
            10  Z   Bi    1.0138    0.7931
            11  C8x C    -0.4207   -1.6965
            12  O1a O     1.7276    1.2069
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11   10  12 1
            12    7  10 1
            13    9  11 2
///
ENTRY       C07871                      Compound
NAME        Difenoxin
FORMULA     C28H28N2O2
MASS        424.2151
REMARK      Same as: D03809
DBLINKS     CAS: 28782-42-5
            PubChem: 10073
            ChEBI: 4534
            NIKKAJI: J21.376D
ATOM        32
            1   C1d C    35.7762  -22.3372
            2   C8y C    34.6173  -23.0126
            3   C8y C    36.9352  -23.0185
            4   C1b C    35.7822  -20.9975
            5   C3b C    34.2795  -21.5158
            6   C8x C    34.6173  -24.3522
            7   C8x C    33.4584  -22.3372
            8   C8x C    36.9294  -24.3522
            9   C8x C    38.1000  -22.3372
            10  C1b C    36.9411  -20.3279
            11  N3a N    32.7538  -20.6947
            12  C8x C    33.4584  -25.0219
            13  C8x C    32.2995  -23.0126
            14  C8x C    38.0941  -25.0219
            15  C8x C    39.2530  -23.0185
            16  N1y N    36.9411  -18.9884
            17  C8x C    32.2995  -24.3522
            18  C8x C    39.2530  -24.3579
            19  C1x C    38.1058  -18.3302
            20  C1x C    35.7822  -18.3302
            21  C1x C    38.1058  -16.9850
            22  C1x C    35.7822  -16.9850
            23  C1z C    36.9411  -16.3094
            24  C6a C    38.1535  -15.6094
            25  C8y C    35.7287  -15.6094
            26  C8x C    35.7286  -14.2103
            27  C8x C    34.5162  -13.5103
            28  C8x C    33.3038  -14.2103
            29  C8x C    33.3038  -15.6094
            30  C8x C    34.5162  -16.3094
            31  O6a O    39.3636  -16.3080
            32  O6a O    38.1535  -14.2100
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 3
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   10  16 1
            16   12  17 1
            17   14  18 2
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   13  17 2
            24   15  18 1
            25   22  23 1
            26   23  24 1
            27   23  25 1
            28   25  26 2
            29   26  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   25  30 1
            34   24  31 1
            35   24  32 2
///
ENTRY       C07872                      Compound
NAME        Diphenoxylate
FORMULA     C30H32N2O2
MASS        452.2464
REMARK      Same as: D07861
DBLINKS     CAS: 915-30-0
            PubChem: 10074
            NIKKAJI: J7.167F
ATOM        34
            1   C8x C    25.9501  -19.4170
            2   C8x C    25.9501  -20.7876
            3   C8x C    27.1369  -21.4728
            4   C8x C    28.3239  -20.7876
            5   C8y C    28.3239  -19.4170
            6   C8x C    27.1369  -18.7318
            7   C8x C    30.6976  -20.7876
            8   C8y C    30.6976  -19.4170
            9   C1d C    29.5108  -18.7318
            10  C8x C    31.8846  -21.4728
            11  C8x C    33.0714  -20.7876
            12  C8x C    33.0714  -19.4170
            13  C8x C    31.8846  -18.7318
            14  C1b C    29.5108  -17.3613
            15  C1b C    30.6976  -16.6760
            16  C3b C    28.3239  -18.0465
            17  N3a N    27.1369  -17.3613
            18  N1y N    30.6976  -15.3055
            19  C1x C    31.8700  -14.6286
            20  C1x C    31.8699  -13.2581
            21  C1z C    30.6829  -12.5729
            22  C1x C    29.5106  -13.2498
            23  C1x C    29.5107  -14.6203
            24  C7a C    30.6828  -11.1940
            25  O6a O    29.4925  -10.5069
            26  O7a O    31.8663  -10.5106
            27  C8y C    28.4681  -11.3394
            28  C8x C    28.4681   -9.9689
            29  C8x C    27.2812   -9.2837
            30  C8x C    26.0944   -9.9689
            31  C8x C    26.0944  -11.3394
            32  C8x C    27.2812  -12.0247
            33  C1b C    33.0350  -11.1855
            34  C1a C    34.1981  -10.5139
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   15  14 1
            17    9  16 1
            18   16  17 3
            19   15  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   18  23 1
            26   21  24 1
            27   24  25 2
            28   24  26 1
            29   21  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   27  32 1
            36   26  33 1
            37   33  34 1
///
ENTRY       C07873            Obsolete  Compound
NAME        Transferred to D00729
///
ENTRY       C07874                      Compound
NAME        1,4-Bis(2-ethylhexyl) sulfosuccinate;
            Docusate hydrogen
FORMULA     C20H38O7S
MASS        422.2338
DBLINKS     CAS: 10041-19-7
            PubChem: 10076
            NIKKAJI: J8.977J
ATOM        28
            1   C1c C    30.6882  -15.4993
            2   C7a C    31.8936  -16.1921
            3   C1b C    29.4829  -16.1921
            4   S4a S    30.6882  -14.1075
            5   O7a O    33.0930  -15.4993
            6   O6a O    31.8936  -17.5837
            7   C7a C    28.2776  -15.4993
            8   O1d O    30.6883  -12.5528
            9   O1d O    29.2791  -14.1659
            10  O1d O    32.1614  -14.1602
            11  C1b C    34.2926  -16.1921
            12  O7a O    27.0722  -16.1921
            13  O6a O    28.2776  -14.1075
            14  C1c C    35.4979  -15.4993
            15  C1b C    25.8728  -15.4993
            16  C1b C    36.7033  -16.1921
            17  C1b C    35.4979  -14.1075
            18  C1c C    24.6675  -16.1921
            19  C1b C    37.9086  -15.4993
            20  C1a C    36.7033  -13.4088
            21  C1b C    23.4621  -15.4993
            22  C1b C    24.6675  -17.5837
            23  C1b C    39.1139  -16.1921
            24  C1b C    22.2626  -16.1921
            25  C1a C    23.4621  -18.2767
            26  C1a C    40.3191  -15.4993
            27  C1b C    21.0515  -15.4993
            28  C1a C    19.8461  -16.1921
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 1
            11    7  12 1
            12    7  13 2
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   27  28 1
///
ENTRY       C07875                      Compound
NAME        Butamben
FORMULA     C11H15NO2
MASS        193.1103
REMARK      Same as: D00730
DBLINKS     CAS: 94-25-7
            PubChem: 10077
            NIKKAJI: J4.698A
ATOM        14
            1   C8y C    20.3704  -11.5675
            2   C7a C    19.1566  -12.2561
            3   C8x C    20.3704  -10.1614
            4   C8x C    21.5899  -12.2618
            5   O7a O    17.9547  -11.5618
            6   O6a O    19.1566  -13.6565
            7   C8x C    21.5899   -9.4612
            8   C8x C    22.8035  -11.5675
            9   C1b C    16.7409  -12.2561
            10  C8y C    22.8035  -10.1614
            11  C1b C    15.5273  -11.5618
            12  N1a N    24.0113   -9.4495
            13  C1b C    14.3137  -12.2561
            14  C1a C    13.0999  -11.5618
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14    8  10 1
///
ENTRY       C07876                      Compound
NAME        Magnesium hydroxide;
            Milk of magnesia
FORMULA     MgH2O2
MASS        57.9905
REMARK      Same as: D00731 D06425
DBLINKS     CAS: 1309-42-8
            PubChem: 10078
            ChEBI: 6637
            PDB-CCD: MO2
            NIKKAJI: J43.883I
ATOM        3
            1   Z   Mg   25.4973  -19.0400
            2   O1a O    24.0714  -19.0400
            3   O1a O    27.2914  -19.0400
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C07877                      Compound
NAME        Chloroprocaine
FORMULA     C13H19ClN2O2
MASS        270.1135
REMARK      Same as: D07678
DBLINKS     CAS: 133-16-4
            PubChem: 10079
            ChEBI: 3636
            NIKKAJI: J5.584K
ATOM        18
            1   C8y C    24.7249  -15.5982
            2   C8y C    24.7249  -14.1907
            3   C7a C    25.9339  -16.2990
            4   C8x C    23.5160  -16.2990
            5   C8x C    23.5160  -13.4899
            6   X   Cl   25.9339  -13.4899
            7   O7a O    27.1486  -15.6041
            8   O6a O    25.9280  -17.7007
            9   C8x C    22.3013  -15.5982
            10  C8y C    22.3013  -14.1907
            11  C1b C    28.3635  -16.3050
            12  N1a N    21.0806  -13.4956
            13  C1b C    29.5782  -15.6099
            14  N1c N    30.7929  -16.3107
            15  C1b C    31.9961  -15.6216
            16  C1b C    30.7929  -17.7067
            17  C1a C    33.2108  -16.3167
            18  C1a C    31.9961  -18.4190
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18    9  10 2
///
ENTRY       C07878            Obsolete  Compound
NAME        Transferred to D00732
///
ENTRY       C07879                      Compound
NAME        Dibucaine
FORMULA     C20H29N3O2
MASS        343.226
REMARK      Same as: D00733
DBLINKS     CAS: 85-79-0
            PubChem: 10081
            ChEBI: 247956
            NIKKAJI: J3.887C
ATOM        25
            1   C8x C    22.7901  -15.3180
            2   C8x C    22.7901  -16.7282
            3   C8x C    24.0113  -17.4333
            4   C8y C    25.2326  -16.7282
            5   C8y C    25.2326  -15.3180
            6   C8x C    24.0113  -14.6130
            7   N5x N    26.4538  -17.4333
            8   C8y C    27.6750  -16.7282
            9   C8x C    27.6750  -15.3180
            10  C8y C    26.4538  -14.6130
            11  O2a O    28.8813  -17.4247
            12  C5a C    26.4538  -13.2028
            13  N1b N    27.6772  -12.4965
            14  C1b C    28.8823  -13.1925
            15  C1b C    30.0778  -12.5023
            16  N1c N    31.2779  -13.1955
            17  O5a O    25.2347  -12.4989
            18  C1b C    32.4759  -12.5039
            19  C1b C    31.2779  -14.6127
            20  C1a C    32.4790  -15.3064
            21  C1a C    33.6748  -13.1962
            22  C1b C    30.0783  -16.7337
            23  C1b C    31.2777  -17.4263
            24  C1b C    32.4759  -16.7345
            25  C1a C    33.6747  -17.4267
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    8  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   12  17 2
            19   16  18 1
            20   16  19 1
            21   19  20 1
            22   18  21 1
            23   11  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 1
///
ENTRY       C07880                      Compound
NAME        Ursodiol;
            Ursodeoxycholic acid;
            Ursodeoxycholate;
            3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid
FORMULA     C24H40O4
MASS        392.2927
REMARK      Same as: D00734
COMMENT     Major bile acid from liver or intestinal bacteria of Nutria, Bear
            and Beaver
            Myocastor coypus [TAX:10157], Helarctos malayanus [TAX:9634],
            Cynomys ludovicianus [TAX:45480]
PATHWAY     ko00121  Secondary bile acid biosynthesis
DBLINKS     CAS: 128-13-2
            PubChem: 10082
            ChEBI: 9907
            LipidBank: BBA0033
            3DMET: B02140
            NIKKAJI: J2.520H
ATOM        28
            1   C1x C    19.5368  -20.4392
            2   C1y C    19.5368  -21.8128
            3   C1x C    20.7264  -22.4996
            4   C1y C    21.9161  -21.8128
            5   C1z C    21.9161  -20.4392
            6   C1x C    20.7264  -19.7523
            7   C1x C    23.1056  -22.4996
            8   C1y C    24.2952  -21.8128
            9   C1y C    24.2952  -20.4392
            10  C1y C    23.1056  -19.7523
            11  C1y C    25.4848  -19.7523
            12  C1z C    25.4848  -18.3787
            13  C1x C    24.2952  -17.6919
            14  C1x C    23.1056  -18.3787
            15  C1x C    27.8640  -19.7523
            16  C1x C    27.8640  -18.3787
            17  C1y C    26.6744  -17.6919
            18  C1a C    21.9161  -19.0655
            19  O1a O    25.4702  -22.4913
            20  C1a C    25.4848  -17.0051
            21  C1c C    26.6744  -16.3183
            22  O1a O    18.3473  -22.4996
            23  C1a C    25.4888  -15.6337
            24  C1b C    27.8680  -15.6292
            25  C1b C    29.0429  -16.3077
            26  C6a C    30.2069  -15.6357
            27  O6a O    31.3763  -16.3110
            28  O6a O    30.2071  -14.2580
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22    8  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1 #Up
            25    2  22 1 #Down
            26   21  23 1 #Down
            27   21  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   26  28 2
///
ENTRY       C07881                      Compound
NAME        Dyclonine
FORMULA     C18H27NO2
MASS        289.2042
REMARK      Same as: D07881
DBLINKS     CAS: 586-60-7
            PubChem: 10083
            NIKKAJI: J6.738E
ATOM        21
            1   C8y C    30.7419  -15.4354
            2   C8x C    30.7419  -16.8404
            3   C8x C    29.5293  -14.7300
            4   C5a C    31.9487  -14.7300
            5   C8x C    29.5293  -17.5342
            6   C8x C    28.3108  -15.4354
            7   C1b C    33.1496  -15.4295
            8   O5a O    31.9370  -13.3308
            9   C8y C    28.3108  -16.8404
            10  C1b C    34.3624  -14.7241
            11  O2a O    27.0980  -17.5342
            12  N1y N    35.5750  -15.4237
            13  C1b C    25.8912  -16.8404
            14  C1x C    35.5692  -16.8230
            15  C1x C    36.7935  -14.7241
            16  C1b C    24.6786  -17.5342
            17  C1x C    36.7818  -17.5283
            18  C1x C    38.0062  -15.4354
            19  C1b C    23.4717  -16.8404
            20  C1x C    38.0003  -16.8346
            21  C1a C    22.2591  -17.5342
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   19  21 1
            21    6   9 2
            22   18  20 1
///
ENTRY       C07882            Obsolete  Compound
NAME        Transferred to D00735
///
ENTRY       C07883            Obsolete  Compound
NAME        Transferred to D00736
///
ENTRY       C07884                      Compound
NAME        Dextroamphetamine
FORMULA     C9H13N
MASS        135.1048
REMARK      Same as: D03740
DBLINKS     CAS: 51-64-9
            PubChem: 10086
            ChEBI: 4469
            NIKKAJI: J4.121A
ATOM        10
            1   C8y C    27.6500  -14.2800
            2   C8x C    26.3900  -13.5800
            3   C8x C    27.6500  -15.6800
            4   C1b C    28.8400  -13.5800
            5   C8x C    25.2000  -14.2800
            6   C8x C    26.3900  -16.3800
            7   C1c C    30.0300  -14.2800
            8   C8x C    25.2000  -15.6800
            9   C1a C    31.2200  -13.5800
            10  N1a N    30.0300  -15.6800
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     7  10 1 #Down
            10    6   8 1
///
ENTRY       C07885            Obsolete  Compound
NAME        Transferred to D00737
///
ENTRY       C07886                      Compound
NAME        Brimonidine
FORMULA     C11H10BrN5
MASS        291.012
REMARK      Same as: D07540
DBLINKS     CAS: 59803-98-4
            PubChem: 10088
            ChEBI: 3175
            NIKKAJI: J23.694B
ATOM        17
            1   C8y C    -1.2069    0.2138
            2   C8y C    -1.2103   -0.6103
            3   C8y C    -0.4897    0.6241
            4   N5x N    -1.9172    0.6276
            5   C8x C    -0.4966   -1.0276
            6   N5x N    -1.9172   -1.0241
            7   C8y C     0.2241    0.2069
            8   X   Br   -0.4862    1.4483
            9   C8x C    -2.6345    0.2138
            10  C8x C     0.2207   -0.6172
            11  C8x C    -2.6345   -0.6103
            12  N1b N     0.9379    0.6172
            13  C2y C     1.6517    0.2034
            14  N1x N     2.3207    0.6897
            15  N2x N     1.9103   -0.5828
            16  C1x C     2.9897    0.2034
            17  C1x C     2.7345   -0.5828
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   15  17 1
            17    7  10 1
            18    9  11 1
            19   16  17 1
///
ENTRY       C07887                      Compound
NAME        L-(-)-1-Butyl-2',6'-pipecoloxylidide;
            Levobupivacaine
FORMULA     C18H28N2O
MASS        288.2202
REMARK      Same as: D08116
DBLINKS     CAS: 27262-47-1
            PubChem: 10089
            NIKKAJI: J153.469F
ATOM        21
            1   C1y C    27.4898  -18.9000
            2   N1y N    27.5424  -20.2983
            3   C5a C    26.3480  -18.1892
            4   C1x C    28.7717  -18.2009
            5   C1x C    28.7541  -21.0031
            6   C1b C    26.3247  -20.9857
            7   N1b N    25.1361  -18.8826
            8   O5a O    26.2897  -16.7852
            9   C1x C    29.9775  -18.9117
            10  C1x C    29.9717  -20.3157
            11  C1b C    25.1245  -20.2866
            12  C8y C    23.9244  -18.1718
            13  C1b C    23.9127  -20.9798
            14  C8y C    22.7067  -18.8650
            15  C8y C    23.9360  -16.7676
            16  C1a C    23.9127  -22.3723
            17  C8x C    21.5008  -18.1542
            18  C1a C    22.7067  -20.2574
            19  C8x C    22.7241  -16.0628
            20  C1a C    24.9205  -15.7598
            21  C8x C    21.5008  -16.7560
BOND        22
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   17  21 1
            21    9  10 1
            22   19  21 2
///
ENTRY       C07888                      Compound
NAME        Cyclophosphamide;
            Cyclophosphamide anhydrous
FORMULA     C7H15Cl2N2O2P
MASS        260.0248
REMARK      Same as: D07760
REACTION    R08275 R08276
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.14.14.1
DBLINKS     CAS: 50-18-0
            PubChem: 10090
            ChEBI: 4027
            NIKKAJI: J2.793F
ATOM        14
            1   P1a P    24.6342  -14.9218
            2   N1c N    24.6401  -13.4573
            3   N1x N    25.7662  -15.5810
            4   O2x O    23.4964  -15.5810
            5   O3b O    23.3680  -14.1866
            6   C1b C    23.3331  -12.7805
            7   C1b C    25.8712  -12.6638
            8   C1x C    25.7662  -16.8939
            9   C1x C    23.4964  -16.8939
            10  C1b C    22.1020  -13.5682
            11  C1b C    27.1781  -13.3406
            12  C1x C    24.6342  -17.5416
            13  X   Cl   20.7950  -12.9030
            14  X   Cl   28.4150  -12.5470
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14    9  12 1
///
ENTRY       C07889                      Compound
NAME        Mephentermine
FORMULA     C11H17N
MASS        163.1361
REMARK      Same as: D08180
DBLINKS     CAS: 100-92-5
            PubChem: 10091
            NIKKAJI: J4.989A
ATOM        12
            1   C8y C    26.9152  -18.7483
            2   C1b C    25.7132  -18.0599
            3   C8x C    26.9152  -20.1370
            4   C8x C    28.1171  -18.0599
            5   C1d C    24.5114  -18.7483
            6   C8x C    28.1171  -20.8372
            7   C8x C    29.3191  -18.7483
            8   N1b N    23.3094  -18.0599
            9   C1a C    24.5114  -20.1370
            10  C1a C    24.5347  -17.2079
            11  C8x C    29.3191  -20.1370
            12  C1a C    22.1075  -18.7483
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12    7  11 1
///
ENTRY       C07890                      Compound
NAME        Midodrine
FORMULA     C12H18N2O4
MASS        254.1267
REMARK      Same as: D08220
DBLINKS     CAS: 42794-76-3
            PubChem: 10092
            ChEBI: 6933
            NIKKAJI: J16.460G
ATOM        18
            1   C8y C    23.8421  -17.3307
            2   C8y C    25.0540  -18.0358
            3   C8x C    22.6243  -18.0358
            4   C1c C    23.8479  -15.9322
            5   C8x C    25.0540  -19.4400
            6   O2a O    26.2661  -17.3366
            7   C8y C    22.6243  -19.4400
            8   C1b C    25.0600  -15.2389
            9   O1a O    22.6301  -15.2330
            10  C8x C    23.8421  -20.1333
            11  C1a C    27.4839  -18.0416
            12  O2a O    21.4124  -20.1333
            13  N1b N    26.2719  -15.9322
            14  C1a C    20.2062  -19.4400
            15  C5a C    27.4897  -15.2389
            16  C1b C    28.7018  -15.9381
            17  O5a O    27.4897  -13.8404
            18  N1a N    29.9137  -15.2446
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18    7  10 1
///
ENTRY       C07891            Obsolete  Compound
NAME        Transferred to D00738
///
ENTRY       C07892                      Compound
NAME        Pramoxine;
            Pramocaine
FORMULA     C17H27NO3
MASS        293.1991
REMARK      Same as: D08407
DBLINKS     CAS: 140-65-8
            PubChem: 10094
            ChEBI: 8357
            NIKKAJI: J5.793B
ATOM        21
            1   C8y C    23.0762  -18.6665
            2   C8x C    23.0762  -20.0674
            3   C8x C    21.8619  -17.9662
            4   O2a O    24.2843  -17.9662
            5   C8x C    21.8619  -20.7739
            6   C8x C    20.6536  -18.6665
            7   C1b C    25.4986  -18.6550
            8   C8y C    20.6536  -20.0674
            9   C1b C    26.7127  -17.9602
            10  O2a O    19.4395  -20.7739
            11  C1b C    27.9210  -18.6490
            12  C1b C    18.2252  -20.0734
            13  N1y N    29.1353  -17.9485
            14  C1b C    17.0111  -20.7796
            15  C1x C    30.3436  -18.6490
            16  C1x C    29.1410  -16.5476
            17  C1b C    15.7970  -20.0791
            18  C1x C    31.5577  -17.9545
            19  C1x C    30.3436  -15.8471
            20  C1a C    14.5828  -20.7855
            21  O2x O    31.5577  -16.5535
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21    6   8 2
            22   19  21 1
///
ENTRY       C07893            Obsolete  Compound
NAME        Transferred to D00739
///
ENTRY       C07894            Obsolete  Compound
NAME        Transferred to D00740
///
ENTRY       C07895                      Compound
NAME        Propoxycaine
FORMULA     C16H26N2O3
MASS        294.1943
DBLINKS     CAS: 86-43-1
            PubChem: 10097
            NIKKAJI: J4.259E
ATOM        21
            1   C8y C    22.9751  -18.0951
            2   C8y C    22.9751  -16.6939
            3   C7a C    24.1838  -18.7841
            4   C8x C    21.7607  -18.7958
            5   C8x C    21.7607  -15.9872
            6   O2a O    24.1838  -15.9932
            7   O7a O    25.3984  -18.0893
            8   O6a O    24.1780  -20.1914
            9   C8x C    20.5520  -18.0951
            10  C8y C    20.5520  -16.6939
            11  C1b C    25.3984  -16.6996
            12  C1b C    26.6129  -18.7783
            13  N1a N    19.3316  -15.9932
            14  C1b C    26.6129  -15.9989
            15  C1b C    27.8275  -18.0836
            16  C1a C    27.8275  -16.7056
            17  N1c N    29.0362  -18.7724
            18  C1b C    30.2449  -18.0719
            19  C1b C    29.0362  -20.1680
            20  C1a C    31.4593  -18.7667
            21  C1a C    30.2449  -20.8745
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21    9  10 2
///
ENTRY       C07896            Obsolete  Compound
NAME        Transferred to D00741
///
ENTRY       C07897                      Compound
NAME        Etanercept
REMARK      Same as: D00742
DBLINKS     CAS: 185243-69-0
            PubChem: 10099
            NIKKAJI: J2.104.917D
///
ENTRY       C07898                      Compound
NAME        Naphazoline hydrochloride
FORMULA     C14H14N2. HCl
MASS        246.0924
REMARK      Same as: D00743
COMMENT     Componen of Naphcon-A
            alpha1-adrenergic receptor antagonist
DBLINKS     CAS: 550-99-2
            PubChem: 10100
            NIKKAJI: J262.810D
ATOM        17
            1   X   Cl   36.6100  -17.9200
            2   C8y C    30.0300  -18.4100
            3   C8y C    31.2200  -17.7100
            4   C8y C    30.0300  -19.8100
            5   C8x C    28.8400  -17.7100
            6   C1b C    31.2200  -16.3100
            7   C8x C    32.5500  -18.4100
            8   C8x C    31.2200  -20.5100
            9   C8x C    28.8400  -20.5100
            10  C8x C    27.5800  -18.4100
            11  C2y C    32.4800  -15.6100
            12  C8x C    32.5500  -19.8100
            13  C8x C    27.5800  -19.8100
            14  N1x N    33.8100  -16.1000
            15  N2x N    32.4800  -14.2800
            16  C1x C    34.6500  -14.9100
            17  C1x C    33.8100  -13.7900
BOND        18
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     3   7 2
            6     4   8 1
            7     4   9 1
            8     5  10 2
            9     6  11 1
            10    7  12 1
            11    9  13 2
            12   11  14 1
            13   11  15 2
            14   14  16 1
            15   15  17 1
            16    8  12 2
            17   10  13 1
            18   16  17 1
///
ENTRY       C07899                      Compound
NAME        Pemoline
FORMULA     C9H8N2O2
MASS        176.0586
REMARK      Same as: D00744
DBLINKS     CAS: 2152-34-3
            PubChem: 10101
            NIKKAJI: J4.432F
ATOM        13
            1   C1y C    32.2000  -17.1500
            2   O2x O    33.3200  -16.3800
            3   C5x C    32.6200  -18.4800
            4   C2y C    34.4400  -17.1500
            5   N2x N    34.0200  -18.4800
            6   O5x O    31.7800  -19.6700
            7   N1a N    35.7700  -16.7300
            8   C8y C    30.8700  -16.7300
            9   C8x C    30.8700  -15.3300
            10  C8x C    29.6100  -14.6300
            11  C8x C    28.4200  -15.3300
            12  C8x C    28.4200  -16.7300
            13  C8x C    29.6100  -17.4300
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   5 2
            8     1   8 1
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
///
ENTRY       C07900                      Compound
NAME        Interferon alfa-2a;
            Interferon alpha-2A
REMARK      Same as: D00745
DBLINKS     CAS: 76543-88-9
            PubChem: 10102
///
ENTRY       C07901                      Compound
NAME        Interferon beta-1b
REMARK      Same as: D00746
DBLINKS     CAS: 145155-23-3
            PubChem: 10103
///
ENTRY       C07902                      Compound
NAME        Interferon gamma-1b
REMARK      Same as: D00747
DBLINKS     CAS: 98059-61-1
            PubChem: 10104
///
ENTRY       C07903                      Compound
NAME        Interleukin-2;
            Aldesleukin
REMARK      Same as: D00748
COMMENT     Cytokine
DBLINKS     CAS: 110942-02-4
            PubChem: 10105
///
ENTRY       C07904                      Compound
NAME        Phendimetrazine
FORMULA     C12H17NO
MASS        191.131
REMARK      Same as: D08347
DBLINKS     CAS: 634-03-7
            PubChem: 10106
            NIKKAJI: J6.905A
ATOM        14
            1   C1y C    20.6048  -18.8535
            2   C8y C    19.3919  -18.1537
            3   C1y C    20.6048  -20.2529
            4   O2x O    21.8177  -18.1537
            5   C8x C    18.1791  -18.8535
            6   C8x C    19.3919  -16.7542
            7   N1y N    21.8177  -20.9527
            8   C1a C    19.3919  -20.9527
            9   C1x C    23.0306  -18.8535
            10  C8x C    16.9662  -18.1537
            11  C8x C    18.1791  -16.0545
            12  C1x C    23.0306  -20.2529
            13  C1a C    21.8177  -22.3522
            14  C8x C    16.9662  -16.7542
BOND        15
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1
            13   10  14 2
            14    9  12 1
            15   11  14 1
///
ENTRY       C07905                      Compound
NAME        Leflunomide
FORMULA     C12H9F3N2O2
MASS        270.0616
REMARK      Same as: D00749
DBLINKS     CAS: 75706-12-6
            PubChem: 10107
            ChEBI: 6402
            NIKKAJI: J227.599F
ATOM        19
            1   C8y C    22.4985  -19.9460
            2   C5a C    23.7261  -19.2621
            3   C8y C    22.4985  -21.3488
            4   C8x C    21.1659  -19.5077
            5   N1b N    24.9360  -19.9577
            6   O5a O    23.7261  -17.8652
            7   O2x O    21.1601  -21.7813
            8   C1a C    23.6268  -22.1788
            9   N5x N    20.3360  -20.6415
            10  C8y C    26.1460  -19.2621
            11  C8x C    26.1460  -17.8592
            12  C8x C    27.3617  -19.9577
            13  C8x C    27.3617  -17.1637
            14  C8x C    28.5657  -19.2621
            15  C8y C    28.5657  -17.8592
            16  C1d C    29.7756  -17.1580
            17  X   F    30.9798  -16.4506
            18  X   F    29.0684  -15.9421
            19  X   F    30.4653  -18.3677
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10   10  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 2
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 1
            19    7   9 1
            20   14  15 1
///
ENTRY       C07906            Obsolete  Compound
NAME        Transferred to D00750
///
ENTRY       C07907            Obsolete  Compound
NAME        Transferred to D00751
///
ENTRY       C07908                      Compound
NAME        Mycophenolate mofetil;
            RS 61443
FORMULA     C23H31NO7
MASS        433.2101
REMARK      Same as: D00752
DBLINKS     CAS: 128794-94-5
            PubChem: 10110
            NIKKAJI: J378.713C
ATOM        31
            1   C8y C    32.4696  -17.7102
            2   C8y C    32.4638  -16.2982
            3   C8y C    31.2561  -18.4045
            4   C1x C    33.8058  -18.1420
            5   C8y C    31.2561  -15.5981
            6   C7x C    33.7999  -15.8664
            7   C8y C    30.0424  -17.7102
            8   C1a C    31.2561  -19.8107
            9   O7x O    34.6284  -17.0042
            10  C8y C    30.0424  -16.2982
            11  O1a O    31.2561  -14.1978
            12  O6a O    34.2376  -14.5304
            13  O2a O    28.8289  -18.4045
            14  C1b C    28.8289  -15.5981
            15  C1a C    28.8289  -19.8107
            16  C2b C    27.6154  -16.2925
            17  C2c C    26.4017  -15.5923
            18  C1b C    25.1939  -16.2866
            19  C1a C    26.4076  -14.1920
            20  C1b C    23.9804  -15.5864
            21  C7a C    22.7668  -16.2749
            22  O7a O    21.5532  -15.5807
            23  O6a O    22.7610  -17.6810
            24  C1b C    20.3455  -16.2691
            25  C1b C    19.1377  -15.5747
            26  N1y N    17.9242  -16.2632
            27  C1x C    16.7164  -15.5631
            28  C1x C    17.9183  -17.6578
            29  C1x C    15.5087  -16.2575
            30  C1x C    16.7048  -18.3579
            31  O2x O    15.5728  -17.6519
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13   10  14 1
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31    6   9 1
            32    7  10 1
            33   30  31 1
///
ENTRY       C07909            PK        Compound
NAME        Sirolimus;
            Rapamycin
FORMULA     C51H79NO13
MASS        913.5551
SEQUENCE    0 Ska  1 Mtk  2 Man  3 Mtd  4 Mtk  5 Man  6 Mte  7 Mtd  8 Mad
            9 Mad  10 Mtk  11 Mak  12 Mae  13 Mtn  14 Man  15 Pip
  GENE      0-4 rapA [UP:Q54297]; 5-10 rapB [UP:Q54296]; 11-14 rapC
            [UP:Q54299]; 15 rapP [UP:Q54298]
  ORGANISM  Streptomyces hygroscopicus
REMARK      Same as: D00753
COMMENT     Source: Streptomyces hygroscopicus [TAX:1912]
PATHWAY     map01052  Type I polyketide structures
DBLINKS     CAS: 53123-88-9
            PubChem: 10111
            ChEBI: 9168
            LIPIDMAPS: LMPK06000003
            KNApSAcK: C00018055
            PDB-CCD: RAP
            3DMET: B02141
            NIKKAJI: J137.896A
ATOM        65
            1   N1y N    29.3831  -21.8402
            2   C1y C    30.5814  -21.1478
            3   C5a C    29.3715  -23.2362
            4   C1x C    28.1732  -21.1478
            5   C7a C    31.7856  -21.8459
            6   C1x C    30.5814  -19.7517
            7   C5a C    28.1556  -23.9343
            8   O5a O    30.5697  -23.9518
            9   C1x C    28.1732  -19.7517
            10  O7a O    32.9957  -21.1595
            11  O6a O    31.7915  -22.9628
            12  C1x C    29.3831  -19.0420
            13  C1z C    28.1440  -25.3304
            14  O5a O    26.9399  -23.2304
            15  C1c C    34.2056  -21.8518
            16  O2x O    29.3541  -26.0284
            17  C1y C    26.7188  -26.0227
            18  O1a O    28.1383  -26.7325
            19  C1c C    35.4157  -21.1654
            20  C1b C    34.2056  -23.2478
            21  C1y C    29.3425  -27.4363
            22  C1x C    26.7770  -27.4130
            23  C1a C    25.4973  -25.3187
            24  C1b C    36.6255  -21.8633
            25  C1a C    35.4098  -19.7633
            26  C5a C    35.4157  -23.9401
            27  C1b C    30.5350  -28.1401
            28  C1x C    28.1207  -28.1285
            29  C1y C    37.8298  -21.1595
            30  C1c C    35.4157  -25.3304
            31  O5a O    36.6255  -23.2304
            32  C1c C    30.5291  -29.5305
            33  C1x C    39.0396  -21.8518
            34  C1x C    37.8181  -19.7576
            35  C2b C    36.6255  -26.0227
            36  C1a C    34.1998  -26.0227
            37  C2c C    31.7333  -30.2343
            38  O2a O    29.3133  -30.2170
            39  C1y C    40.2497  -21.1537
            40  C1x C    39.0280  -19.0536
            41  C2c C    36.6255  -27.4130
            42  C2b C    31.7216  -31.6248
            43  C1a C    32.9375  -29.5305
            44  C1a C    29.3075  -31.6189
            45  C1y C    40.2438  -19.7517
            46  O2a O    41.4539  -21.8459
            47  C1c C    37.8298  -28.1110
            48  C1a C    35.4098  -28.1110
            49  C2b C    32.9258  -32.3343
            50  O1a O    41.4539  -19.0420
            51  C1a C    42.6638  -21.1421
            52  C1c C    37.8298  -29.5013
            53  O1a O    39.0339  -27.4013
            54  C2b C    32.9200  -33.7247
            55  C5a C    39.0339  -30.1878
            56  O2a O    36.6139  -30.1878
            57  C2b C    34.1183  -34.4286
            58  C1c C    39.0339  -31.5839
            59  O5a O    40.2438  -29.4897
            60  C1a C    36.6082  -31.5899
            61  C2b C    35.3282  -33.7247
            62  C1b C    37.8298  -32.2819
            63  C1a C    40.2438  -32.2819
            64  C1c C    36.7303  -33.7247
            65  C1a C    37.0850  -35.0743
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   13  16 1 #Down
            16   13  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   21  16 1 #Down
            21   17  22 1
            22   17  23 1 #Up
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   24  29 1
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Up
            38   33  39 1
            39   34  40 1
            40   35  41 2
            41   37  42 2
            42   37  43 1
            43   38  44 1
            44   39  45 1
            45   39  46 1 #Down
            46   41  47 1
            47   41  48 1
            48   42  49 1
            49   45  50 1 #Up
            50   46  51 1
            51   47  52 1
            52   47  53 1 #Up
            53   49  54 2
            54   52  55 1
            55   52  56 1 #Down
            56   54  57 1
            57   55  58 1
            58   55  59 2
            59   56  60 1
            60   57  61 2
            61   58  62 1
            62   58  63 1 #Down
            63   61  64 1
            64   64  65 1 #Down
            65    9  12 1
            66   22  28 1
            67   40  45 1
            68   62  64 1
///
ENTRY       C07910                      Compound
NAME        Thalidomide
FORMULA     C13H10N2O4
MASS        258.0641
REMARK      Same as: D00754
DBLINKS     CAS: 50-35-1
            PubChem: 10112
            NIKKAJI: J4.101G
ATOM        19
            1   N1y N    24.4297  -17.9205
            2   C1y C    25.8285  -17.9088
            3   C5x C    23.6163  -19.0616
            4   C5x C    23.6046  -16.7910
            5   C5x C    26.5422  -16.6857
            6   C1x C    26.5482  -19.1142
            7   C8y C    22.2821  -18.6228
            8   O5x O    24.0552  -20.3841
            9   C8y C    22.2763  -17.2300
            10  O5x O    24.0260  -15.4627
            11  N1x N    27.9293  -16.6506
            12  O5x O    25.8168  -15.4684
            13  C1x C    27.9761  -19.0791
            14  C8x C    21.0825  -19.3248
            15  C8x C    21.0590  -16.5452
            16  C5x C    28.6490  -17.8560
            17  C8x C    19.8653  -18.6402
            18  C8x C    19.8594  -17.2475
            19  O5x O    30.0477  -17.8326
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   14  17 2
            17   15  18 2
            18   16  19 2
            19    7   9 2
            20   13  16 1
            21   17  18 1
///
ENTRY       C07911                      Compound
NAME        Phenylpropanolamine;
            (+-)-Phenylpropanolamine
FORMULA     C9H13NO
MASS        151.0997
REMARK      Same as: D08368
DBLINKS     CAS: 14838-15-4
            PubChem: 10113
            NIKKAJI: J252.830D
ATOM        11
            1   C8x C    24.5700  -21.2100
            2   C8x C    24.5700  -22.6100
            3   C8x C    25.8300  -23.3100
            4   C8x C    27.0200  -22.6100
            5   C8y C    27.0200  -21.2100
            6   C8x C    25.8300  -20.5100
            7   C1c C    28.2800  -20.4400
            8   C1c C    29.4700  -21.1400
            9   O1a O    28.2800  -19.0400
            10  N1a N    30.6600  -20.5100
            11  C1a C    29.4700  -22.6100
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   5 1
            8     7   8 1
            9     7   9 1 #Up
            10    8  10 1 #Down
            11    8  11 1
///
ENTRY       C07912                      Compound
NAME        Tetrahydrozoline;
            Tetryzoline;
            2-Tetralin-1-yl-4,5-dihydro-1H-imidazole
FORMULA     C13H16N2
MASS        200.1313
REMARK      Same as: D08578
DBLINKS     CAS: 84-22-0
            PubChem: 10114
            ChEBI: 28674
            NIKKAJI: J4.437G
ATOM        15
            1   C8x C    27.4400   -7.4900
            2   C8x C    27.4400   -8.8900
            3   C8x C    28.6524   -9.5900
            4   C8y C    29.8649   -8.8900
            5   C8y C    29.8649   -7.4900
            6   C8x C    28.6524   -6.7900
            7   C1y C    31.0773   -9.5900
            8   C1x C    32.2897   -8.8900
            9   C1x C    32.2897   -7.4900
            10  C1x C    31.0773   -6.7900
            11  C2y C    31.0773  -10.9900
            12  N2x N    29.9464  -11.8116
            13  C1x C    30.3784  -13.1410
            14  C1x C    31.7762  -13.1410
            15  N1x N    32.2082  -11.8116
BOND        17
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
///
ENTRY       C07913                      Compound
NAME        Xylometazoline
FORMULA     C16H24N2
MASS        244.1939
REMARK      Same as: D08684
DBLINKS     CAS: 526-36-3
            PubChem: 10115
            NIKKAJI: J6.660E
ATOM        18
            1   C8y C    27.7200  -21.7700
            2   C8y C    26.4600  -22.4700
            3   C8y C    27.7200  -20.3000
            4   C1b C    28.9100  -22.4700
            5   C8x C    25.2000  -21.7700
            6   C1a C    26.4600  -23.8700
            7   C8x C    26.4600  -19.6000
            8   C1a C    28.9100  -19.6000
            9   C2y C    30.1700  -21.7700
            10  C8y C    25.2000  -20.3000
            11  C1d C    23.9400  -19.6000
            12  C1a C    22.8900  -18.9000
            13  C1a C    23.2400  -20.5800
            14  C1a C    24.6400  -18.4800
            15  N1x N    31.5000  -22.1900
            16  C1x C    32.3400  -21.0700
            17  C1x C    31.5000  -19.8800
            18  N2x N    30.1700  -20.3000
BOND        19
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10   10  11 1
            11   11  12 1
            12   11  13 1
            13   11  14 1
            14    7  10 1
            15    9  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19    9  18 2
///
ENTRY       C07914                      Compound
NAME        Levobunolol;
            (-)-Bunolol
FORMULA     C17H25NO3
MASS        291.1834
REMARK      Same as: D08115
DBLINKS     CAS: 47141-42-4
            PubChem: 10116
            ChEBI: 6438
            NIKKAJI: J237.992I
ATOM        21
            1   C8y C    20.6875  -19.4042
            2   C8y C    19.4721  -18.7064
            3   C8y C    21.8970  -18.7064
            4   C1x C    20.6875  -20.8000
            5   C8x C    19.4721  -17.3050
            6   C5x C    18.2567  -19.4042
            7   C8x C    21.8970  -17.3050
            8   O2a O    23.1068  -19.3983
            9   C1x C    19.4777  -21.5094
            10  C8x C    20.6875  -16.6070
            11  C1x C    18.2623  -20.8057
            12  O5x O    17.0469  -18.7122
            13  C1b C    24.3104  -18.7064
            14  C1c C    25.5258  -19.3983
            15  C1b C    26.7356  -18.7007
            16  O1a O    25.5258  -20.8000
            17  N1b N    27.9511  -19.3983
            18  C1d C    29.1607  -18.7007
            19  C1a C    30.3978  -19.4157
            20  C1a C    29.1616  -17.3187
            21  C1a C    30.3858  -17.9939
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   15  17 1
            17   17  18 1
            18    7  10 2
            19    9  11 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
///
ENTRY       C07915                      Compound
NAME        Metipranolol
FORMULA     C17H27NO4
MASS        309.194
REMARK      Same as: D02374
DBLINKS     CAS: 22664-55-7
            PubChem: 10117
            NIKKAJI: J11.486C
ATOM        22
            1   C8y C    28.4200  -16.4500
            2   C8y C    28.4200  -17.9200
            3   C8y C    29.6800  -18.6200
            4   C8y C    30.8700  -17.9200
            5   C8x C    30.8700  -16.4500
            6   C8y C    29.6800  -15.7500
            7   C1a C    29.6800  -14.3500
            8   C1a C    29.6800  -20.0200
            9   C1a C    27.2300  -18.6200
            10  O7a O    27.2300  -15.7500
            11  C7a C    26.0400  -16.4500
            12  C1a C    24.8500  -15.7500
            13  O6a O    26.0400  -17.9200
            14  O2a O    32.1300  -18.6200
            15  C1b C    33.3200  -17.9200
            16  C1c C    34.5100  -18.6200
            17  C1b C    35.7000  -17.9200
            18  O1a O    34.5100  -20.0200
            19  N1b N    36.8900  -18.6200
            20  C1c C    38.0800  -17.9200
            21  C1a C    39.3400  -18.6200
            22  C1a C    38.0800  -16.4500
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     2   9 1
            10    1  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14    4  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   16  18 1
            19   17  19 1
            20   19  20 1
            21   20  21 1
            22   20  22 1
///
ENTRY       C07916            Obsolete  Compound
NAME        Transferred to D00758
///
ENTRY       C07917            Obsolete  Compound
NAME        Transferred to D00759
///
ENTRY       C07918            Obsolete  Compound
NAME        Transferred to D00760
///
ENTRY       C07919                      Compound
NAME        Metocurine
FORMULA     C40H48N2O6
MASS        652.3512
DBLINKS     CAS: 5152-30-7
            PubChem: 10121
            NIKKAJI: J96.562F
ATOM        48
            1   C8y C    29.2633   -7.8237
            2   C1y C    28.1452   -8.5226
            3   C8y C    29.2633   -6.4960
            4   C8y C    30.4513   -8.5226
            5   N2y N    26.9573   -7.8237 #+
            6   C1x C    28.1452   -9.8504
            7   C8x C    30.4513   -5.7972
            8   C1x C    28.0754   -5.7972
            9   C8y C    31.6393   -7.8237
            10  C1x C    26.9573   -6.4960
            11  C1a C    25.8392   -7.1948
            12  C8y C    26.9573  -10.8986
            13  C8y C    31.6393   -6.4960
            14  O2a O    32.7574   -8.5226
            15  C8x C    25.8392  -10.2697
            16  C8x C    26.9573  -12.2263
            17  O2a O    32.7574   -5.7972
            18  C8x C    24.6512  -10.8986
            19  C8y C    25.9090  -12.9252
            20  C1a C    33.8755   -6.4960
            21  C8y C    24.6512  -12.2263
            22  O2a O    23.4632  -12.9252
            23  C1a C    25.8392   -8.5226
            24  O2x O    30.4513   -9.8504
            25  N2y N    31.8489  -15.3710 #+
            26  C1y C    30.6610  -14.6722
            27  C1x C    31.8489  -16.8385
            28  C8y C    29.4730  -15.3710
            29  C1x C    32.8273  -13.7637
            30  C1x C    30.6610  -17.4674
            31  C8y C    29.4730  -16.7686
            32  C8x C    28.2850  -14.7421
            33  C8x C    31.5694  -12.2962
            34  C8x C    28.2850  -17.4674
            35  C8y C    27.0970  -15.3710
            36  C8y C    32.8273  -12.9950
            37  C8x C    31.5694  -10.8986
            38  C8y C    27.0970  -16.7686
            39  O2x O    25.9090  -14.6722
            40  C8x C    34.0153  -12.2962
            41  C8y C    32.7574  -10.1998
            42  O2a O    25.9090  -17.4674
            43  C8x C    34.0153  -10.8287
            44  C1a C    24.6512  -16.8385
            45  C1a C    33.0369  -14.6722
            46  C1a C    33.9883   -7.8683
            47  C1a C    33.0613  -16.0710
            48  C1a C    22.2460  -12.2356
BOND        54
            1    21  22 1
            2     8  10 1
            3     9  13 1
            4    19  21 1
            5    23   5 1
            6     4  24 1
            7     1   2 1
            8     1   3 2
            9     1   4 1
            10    2   5 1
            11    2   6 1
            12    3   7 1
            13    3   8 1
            14    4   9 2
            15    5  10 1
            16    5  11 1
            17    6  12 1
            18    7  13 2
            19    9  14 1
            20   12  15 2
            21   12  16 1
            22   13  17 1
            23   15  18 1
            24   16  19 2
            25   17  20 1
            26   18  21 2
            27   25  26 1
            28   25  27 1
            29   26  28 1
            30   26  29 1
            31   27  30 1
            32   28  31 2
            33   28  32 1
            34   31  34 1
            35   32  35 2
            36   33  36 2
            37   33  37 1
            38   34  38 2
            39   35  39 1
            40   36  40 1
            41   37  41 2
            42   38  42 1
            43   40  43 2
            44   42  44 1
            45   30  31 1
            46   35  38 1
            47   41  43 1
            48   25  45 1
            49   24  41 1
            50   19  39 1
            51   36  29 1
            52   14  46 1
            53   25  47 1
            54   22  48 1
///
ENTRY       C07920            Obsolete  Compound
NAME        Transferred to D00761
///
ENTRY       C07921                      Compound
NAME        Metyrosine;
            Metirosine
FORMULA     C10H13NO3
MASS        195.0895
REMARK      Same as: D00762
DBLINKS     CAS: 672-87-7
            PubChem: 10123
            NIKKAJI: J9.465J
ATOM        14
            1   C1d C    23.2878  -17.0395
            2   C6a C    22.0871  -16.3457
            3   C1b C    24.4886  -16.3457
            4   C1a C    23.7659  -18.4385
            5   N1a N    22.6466  -18.3743
            6   O6a O    20.8862  -17.0395
            7   O6a O    22.0871  -14.9583
            8   C8y C    25.6953  -17.0395
            9   C8x C    25.6895  -18.4152
            10  C8x C    26.8903  -16.3400
            11  C8x C    26.8903  -19.1147
            12  C8x C    28.0912  -17.0278
            13  C8y C    28.0912  -18.4152
            14  O1a O    29.2920  -19.1147
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     8   9 2
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 2
            13   13  14 1
            14   12  13 1
///
ENTRY       C07922            Obsolete  Compound
NAME        Transferred to D00763
///
ENTRY       C07923            Obsolete  Compound
NAME        Transferred to D00764
///
ENTRY       C07924            Obsolete  Compound
NAME        Transferred to D00765
///
ENTRY       C07925            Obsolete  Compound
NAME        Transferred to D00766
///
ENTRY       C07926            Obsolete  Compound
NAME        Transferred to D00767
///
ENTRY       C07927                      Compound
NAME        Carisoprodol
FORMULA     C12H24N2O4
MASS        260.1736
REMARK      Same as: D00768
DBLINKS     CAS: 78-44-4
            PubChem: 10129
            ChEBI: 3419
            NIKKAJI: J1.480J
ATOM        18
            1   N1a N    21.0497  -15.2573
            2   C7a C    22.2516  -14.5633
            3   O7a O    23.4536  -15.2573
            4   C1b C    24.6555  -14.5633
            5   C1d C    25.8574  -15.2573
            6   C1b C    27.0594  -14.5633
            7   O7a O    28.2613  -15.2573
            8   C7a C    29.4632  -14.5633
            9   N1b N    30.6652  -15.2573
            10  C1c C    31.8671  -14.5633
            11  O6a O    22.2516  -13.1756
            12  C1b C    25.8574  -16.6450
            13  C1a C    25.8574  -13.6612
            14  C1b C    27.0447  -17.3306
            15  O6a O    29.4632  -13.1756
            16  C1a C    31.8671  -13.1755
            17  C1a C    33.0751  -15.2607
            18  C1a C    27.0448  -18.7267
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    2  11 2
            11    5  12 1
            12    5  13 1
            13   12  14 1
            14    8  15 2
            15   10  16 1
            16   10  17 1
            17   14  18 1
///
ENTRY       C07928                      Compound
NAME        Chlorphenesin
FORMULA     C9H11ClO3
MASS        202.0397
REMARK
DBLINKS     CAS: 104-29-0
            PubChem: 10130
            ChEBI: 3642
            NIKKAJI: J5.029F
ATOM        13
            1   C8y C    24.6862  -15.9899
            2   C8x C    24.6862  -17.3924
            3   C8x C    23.4941  -15.2886
            4   O2a O    25.8784  -15.2886
            5   C8x C    23.4941  -18.0937
            6   C8x C    22.2318  -15.9899
            7   C1b C    27.1407  -15.9899
            8   C8y C    22.2318  -17.3924
            9   C1c C    28.3329  -15.2886
            10  X   Cl   21.0396  -18.0937
            11  O1a O    28.3329  -13.8860
            12  C1b C    29.5251  -15.9899
            13  O1a O    30.7454  -15.2985
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12    6   8 2
            13   12  13 1
///
ENTRY       C07929            Obsolete  Compound
NAME        Transferred to D00769
///
ENTRY       C07930                      Compound
NAME        Chlorphenesin carbamate
FORMULA     C10H12ClNO4
MASS        245.0455
REMARK      Same as: D00770
DBLINKS     CAS: 886-74-8
            PubChem: 10132
            ChEBI: 3643
            NIKKAJI: J7.158G
ATOM        16
            1   C8y C    24.6862  -15.9899
            2   C8x C    24.6862  -17.3924
            3   C8x C    23.4941  -15.2886
            4   O2a O    25.8784  -15.2886
            5   C8x C    23.4941  -18.0937
            6   C8x C    22.2318  -15.9899
            7   C1b C    27.1407  -15.9899
            8   C8y C    22.2318  -17.3924
            9   C1c C    28.3329  -15.2886
            10  X   Cl   21.0396  -18.0937
            11  O1a O    28.3329  -13.8860
            12  C1b C    29.5251  -15.9899
            13  O7a O    30.7454  -15.2985
            14  C7a C    31.9290  -15.9949
            15  N1a N    33.1366  -15.3106
            16  O6a O    31.9176  -17.3924
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12    6   8 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   14  16 2
///
ENTRY       C07931                      Compound
NAME        Chlorzoxazone
FORMULA     C7H4ClNO2
MASS        168.9931
REMARK      Same as: D00771
DBLINKS     CAS: 95-25-0
            PubChem: 10133
            ChEBI: 3655
            PDB-CCD: CLW
            NIKKAJI: J3.950K
ATOM        11
            1   C8y C    21.0882  -14.4991
            2   C8y C    21.0823  -15.9033
            3   O2x O    22.4280  -14.0720
            4   C8x C    19.8829  -13.8029
            5   N5x N    22.4162  -16.3423
            6   C8x C    19.8829  -16.5997
            7   C8y C    23.2471  -15.2129
            8   C8x C    18.6660  -14.4991
            9   C8y C    18.6660  -15.8976
            10  O1a O    24.6396  -15.2072
            11  X   Cl   17.4491  -16.5937
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     6   9 2
            9     7  10 1
            10    9  11 1
            11    5   7 2
            12    8   9 1
///
ENTRY       C07932            Obsolete  Compound
NAME        Transferred to D00772
///
ENTRY       C07933                      Compound
NAME        Dantrolene sodium anhydrous
FORMULA     C14H9N4O5. Na
MASS        336.0471
DBLINKS     CAS: 14663-23-1
            PubChem: 10135
            ChEBI: 4318
            NIKKAJI: J21.201F
ATOM        24
            1   C8y C    22.8371  -16.5200
            2   C8y C    21.6206  -15.8206
            3   O2x O    23.9771  -15.6912
            4   C8x C    23.2719  -17.8598
            5   C8x C    20.4042  -16.5200
            6   C8x C    21.6206  -14.4103
            7   C8y C    25.1172  -16.5200
            8   C8x C    24.6822  -17.8598
            9   C8x C    19.1878  -15.8206
            10  C8x C    20.4042  -13.7110
            11  C2b C    26.3334  -15.8206
            12  C8y C    19.1878  -14.4103
            13  N2b N    27.5558  -16.5200
            14  N2b N    17.9656  -13.7110 #+
            15  N1y N    28.9129  -15.8206
            16  O3a O    16.7024  -14.5041
            17  O3a O    17.9714  -12.3007 #-
            18  C1x C    30.0649  -16.3847
            19  C5x C    28.9249  -14.4103
            20  C5x C    31.0051  -15.3389
            21  N2x N    30.3468  -14.1224 #-
            22  O5x O    27.8848  -13.7514
            23  O5x O    32.3099  -15.3450
            24  Z   Na   30.2400  -12.4600 #+
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    9  12 2
            12   11  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
            22   20  23 2
            23    7   8 2
            24   10  12 1
            25   20  21 1
///
ENTRY       C07934                      Compound
NAME        Metaxalone
FORMULA     C12H15NO3
MASS        221.1052
REMARK      Same as: D00773
DBLINKS     CAS: 1665-48-1
            PubChem: 10136
            NIKKAJI: J7.549C
ATOM        16
            1   C8y C    23.9367  -19.7983
            2   C8x C    22.7254  -20.4970
            3   O2a O    25.1478  -20.4970
            4   C8x C    23.9367  -18.4007
            5   C8y C    21.5143  -19.7983
            6   C1b C    26.3590  -19.7983
            7   C8y C    22.7254  -17.7019
            8   C8x C    21.5143  -18.4007
            9   C1a C    20.3089  -20.4970
            10  C1y C    27.5643  -20.5028
            11  C1a C    22.7371  -16.2986
            12  O7x O    28.6941  -19.6760
            13  C1x C    27.9953  -21.8363
            14  C7x C    29.8295  -20.5028
            15  N1x N    29.3988  -21.8363
            16  O6a O    31.0525  -19.7983
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16    7   8 1
            17   14  15 1
///
ENTRY       C07935                      Compound
NAME        Orphenadrine
FORMULA     C18H23NO
MASS        269.178
REMARK      Same as: D08305
COMMENT     Anticholinergic
DBLINKS     CAS: 83-98-7
            PubChem: 10137
            NIKKAJI: J4.888G
ATOM        20
            1   C1a C    11.2449   -7.5600
            2   N1c N    12.4573   -6.8600
            3   C1b C    13.6697   -7.5600
            4   C1b C    14.8822   -6.8600
            5   O2a O    16.0946   -7.5600
            6   C1c C    17.3070   -6.8600
            7   C8y C    18.5195   -7.5600
            8   C8y C    17.3070   -5.4601
            9   C8x C    18.5067   -4.7674
            10  C8x C    18.5066   -3.3674
            11  C8x C    17.2941   -2.6675
            12  C8x C    16.0945   -3.3602
            13  C8y C    16.0946   -4.7602
            14  C8x C    18.5195   -8.9600
            15  C8x C    19.7319   -9.6600
            16  C8x C    20.9444   -8.9600
            17  C8x C    20.9444   -7.5600
            18  C8x C    19.7319   -6.8600
            19  C1a C    14.8863   -5.4579
            20  C1a C    12.4573   -5.4600
BOND        21
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    8  13 1
            14    7  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19    7  18 2
            20   13  19 1
            21    2  20 1
///
ENTRY       C07936            Obsolete  Compound
NAME        Transferred to D00774
///
ENTRY       C07937                      Compound
NAME        Riluzole
FORMULA     C8H5F3N2OS
MASS        234.0075
REMARK      Same as: D00775
DBLINKS     CAS: 1744-22-5
            PubChem: 10139
            NIKKAJI: J22.921K
ATOM        15
            1   C1d C    22.1906  -18.2535
            2   O2a O    23.4014  -17.5492
            3   X   F    20.9739  -17.5492
            4   X   F    22.1849  -19.6507
            5   X   F    20.9739  -18.9405
            6   C8y C    24.6065  -18.2535
            7   C8x C    25.8233  -17.5492
            8   C8x C    24.6065  -19.6507
            9   C8y C    27.0284  -18.2478
            10  C8x C    25.8233  -20.3494
            11  C8y C    27.0343  -19.6507
            12  S2x S    28.3616  -17.8053
            13  N5x N    28.3733  -20.0757
            14  C8y C    29.1882  -18.9346
            15  N1a N    30.5797  -18.8705
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 2
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   10  11 1
            16   13  14 2
///
ENTRY       C07938            Obsolete  Compound
NAME        Transferred to D00776
///
ENTRY       C07939                      Compound
NAME        Amantadine hydrochloride
FORMULA     C10H17N. HCl
MASS        187.1128
REMARK      Same as: D00777
DBLINKS     CAS: 665-66-7
            PubChem: 10141
            ChEBI: 2619
            NIKKAJI: J237.251G
ATOM        12
            1   C1z C    24.7039  -16.1170
            2   C1x C    23.6594  -16.7180
            3   C1x C    24.0855  -17.5814
            4   C1x C    25.7481  -16.7180
            5   N1a N    24.7096  -14.9036
            6   C1y C    23.6594  -17.9198
            7   C1y C    24.0855  -18.6957
            8   C1y C    25.7481  -17.9198
            9   C1x C    22.3759  -19.1626
            10  C1x C    24.7039  -18.5266
            11  C1x C    25.2406  -19.7693
            12  X   Cl   28.5598  -17.4299
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7   9 1
            12    8  10 1
            13    8  11 1
///
ENTRY       C07940            Obsolete  Compound
NAME        Transferred to D00778
///
ENTRY       C07941                      Compound
NAME        Biperiden
FORMULA     C21H29NO
MASS        311.2249
REMARK      Same as: D00779
COMMENT     central anticholinergic
DBLINKS     CAS: 514-65-8
            PubChem: 10143
            ChEBI: 3112
            NIKKAJI: J2.059A
ATOM        23
            1   C1y C    25.7327  -22.4456
            2   C1y C    26.9912  -21.7465
            3   C1x C    24.6140  -21.7465
            4   C1x C    26.0823  -20.7676
            5   C2x C    27.0612  -20.3481
            6   C1y C    24.6141  -20.3481
            7   C2x C    25.8026  -19.6489
            8   C1d C    25.7326  -23.8440
            9   C1b C    24.5440  -24.4733
            10  C1b C    23.2855  -23.7042
            11  N1y N    22.0969  -24.4034
            12  C8y C    26.9212  -24.5432
            13  C8x C    26.9212  -25.9416
            14  C8x C    28.1099  -23.8440
            15  C8x C    29.2985  -24.5432
            16  C8x C    29.2985  -25.9416
            17  C8x C    28.1099  -26.6408
            18  C1x C    22.0969  -25.7318
            19  C1x C    20.8383  -26.4310
            20  C1x C    19.6497  -25.7318
            21  C1x C    19.6497  -24.3334
            22  C1x C    20.9083  -23.6343
            23  O1a O    26.9436  -23.1448
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     4   6 1
            8     6   7 1
            9     1   8 1
            10    8   9 1
            11    9  10 1
            12   10  11 1
            13    8  12 1
            14   12  13 1
            15   12  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 2
            20   11  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   11  22 1
            26    8  23 1
///
ENTRY       C07942            Obsolete  Compound
NAME        Transferred to D00780
///
ENTRY       C07943                      Compound
NAME        Entacapone
FORMULA     C14H15N3O5
MASS        305.1012
REMARK      Same as: D00781
DBLINKS     CAS: 130929-57-6
            PubChem: 10145
            ChEBI: 4798
            NIKKAJI: J506.416C
ATOM        22
            1   C8y C    31.3722  -14.6764
            2   C8x C    32.5747  -13.9819
            3   C2b C    30.1583  -13.9819
            4   C8x C    31.3665  -16.0831
            5   C8y C    33.7944  -14.6764
            6   C2c C    28.9441  -14.6706
            7   C8y C    32.5747  -16.7893
            8   C8y C    33.7944  -16.0831
            9   N2b N    35.0085  -13.9819 #+
            10  C5a C    27.7359  -13.9759
            11  C3b C    28.9441  -16.0655
            12  O1a O    32.5221  -18.1901
            13  O1a O    35.0143  -16.7835
            14  O3a O    35.0143  -12.5751
            15  O3a O    36.2225  -14.6706 #-
            16  N1c N    26.5220  -14.6647
            17  O5a O    27.7418  -12.5694
            18  N3a N    27.7302  -16.7659
            19  C1b C    25.3138  -13.9643
            20  C1b C    26.5220  -16.0598
            21  C1a C    24.0998  -14.6589
            22  C1a C    25.3138  -16.7659
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 3
            18   16  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22    7   8 1
///
ENTRY       C07945            Obsolete  Compound
NAME        Transferred to D00782
///
ENTRY       C07946                      Compound
NAME        Botulinum toxin type A;
            Botulin A
REMARK      Same as: D00783
COMMENT     Source: Clostridium botulinum A [TAX:36826]
DBLINKS     CAS: 93384-43-1
            PubChem: 10147
///
ENTRY       C07947            Obsolete  Compound
NAME        Transferred to D00784
///
ENTRY       C07948            Obsolete  Compound
NAME        Transferred to D00785
///
ENTRY       C07949                      Compound
NAME        Tolcapone
FORMULA     C14H11NO5
MASS        273.0637
REMARK      Same as: D00786
DBLINKS     CAS: 134308-13-7
            PubChem: 10150
            NIKKAJI: J459.846F
ATOM        20
            1   C8x C    20.6536  -17.2235
            2   C8y C    20.6536  -18.6241
            3   C8x C    21.8664  -19.3243
            4   C8x C    23.0794  -18.6241
            5   C8y C    23.0794  -17.2235
            6   C8x C    21.8664  -16.5233
            7   C8x C    25.5051  -18.6241
            8   C8y C    25.5051  -17.2235
            9   C5a C    24.2922  -16.5233
            10  C8y C    26.7180  -19.3243
            11  C8y C    27.9308  -18.6241
            12  C8y C    27.9308  -17.2235
            13  C8x C    26.7180  -16.5233
            14  C1a C    19.4408  -19.3243
            15  O5a O    24.2922  -15.1228
            16  O1a O    26.7180  -20.7245
            17  O1a O    29.1478  -19.3266
            18  N2b N    29.1478  -16.5210 #+
            19  O3a O    30.3457  -17.2127 #-
            20  O3a O    29.1478  -15.1230
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  14 1
            16    9  15 2
            17   10  16 1
            18   11  17 1
            19   12  18 1
            20   18  19 1
            21   18  20 2
///
ENTRY       C07950            Obsolete  Compound
NAME        Transferred to D00787
///
ENTRY       C07951            Obsolete  Compound
NAME        Transferred to D00788
///
ENTRY       C07952                      Compound
NAME        Chlorpromazine hydrochloride;
            Chloropromazine monohydrochloride
FORMULA     C17H19ClN2S. HCl
MASS        354.0724
REMARK      Same as: D00789
DBLINKS     CAS: 69-09-0
            PubChem: 10153
            ChEBI: 3649
            NIKKAJI: J237.634B
ATOM        22
            1   C8x C    21.4268  -17.0417
            2   C8x C    21.4268  -18.4443
            3   C8x C    22.6414  -19.1456
            4   C8y C    23.8562  -18.4443
            5   C8y C    23.8562  -17.0417
            6   C8x C    22.6414  -16.3404
            7   S2x S    25.0709  -19.1456
            8   C8y C    26.2856  -18.4443
            9   C8y C    26.2856  -17.0417
            10  N4y N    25.0709  -16.3404
            11  C8x C    27.5005  -19.1456
            12  C8x C    28.7151  -18.4443
            13  C8y C    28.7151  -17.0417
            14  C8x C    27.5005  -16.3404
            15  C1b C    25.0709  -14.9377
            16  C1b C    26.2877  -14.2352
            17  C1b C    27.4865  -14.9275
            18  N1c N    28.6756  -14.2410
            19  C1a C    29.8693  -14.9305
            20  C1a C    28.6758  -12.8340
            21  X   Cl   29.9339  -16.3381
            22  X   Cl   32.8304  -17.7102
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1
///
ENTRY       C07953                      Compound
NAME        Chlorprothixene
FORMULA     C18H18ClNS
MASS        315.0848
REMARK      Same as: D00790
DBLINKS     CAS: 113-59-7
            PubChem: 10154
            ChEBI: 3651
            NIKKAJI: J52.995H
ATOM        21
            1   C8x C    22.8269  -17.0418
            2   C8x C    22.8269  -18.4444
            3   C8x C    24.0415  -19.1457
            4   C8y C    25.2563  -18.4444
            5   C8y C    25.2563  -17.0418
            6   C8x C    24.0415  -16.3405
            7   S2x S    26.4710  -19.1457
            8   C8y C    27.6857  -18.4444
            9   C8y C    27.6857  -17.0418
            10  C8y C    26.4710  -16.3405
            11  C8x C    28.9006  -19.1457
            12  C8x C    30.1152  -18.4444
            13  C8y C    30.1152  -17.0418
            14  C8x C    28.9006  -16.3405
            15  C2b C    26.4710  -14.9378
            16  C1b C    27.6878  -14.2353
            17  C1b C    28.8866  -14.9276
            18  N1c N    30.0757  -14.2411
            19  C1a C    31.2694  -14.9306
            20  C1a C    30.0759  -12.8341
            21  X   Cl   31.3340  -16.3382
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   10  15 2
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   18  20 1
            23   13  21 1
///
ENTRY       C07954            Obsolete  Compound
NAME        Transferred to D00791
///
ENTRY       C07955                      Compound
NAME        Fluphenazine enanthate;
            Prolixin enanthate
FORMULA     C29H38F3N3O2S
MASS        549.2637
REMARK      Same as: D00792
DBLINKS     CAS: 2746-81-8
            PubChem: 10156
            NIKKAJI: J7.903K
ATOM        38
            1   C8y C    14.2800  -18.9000
            2   C8y C    14.2800  -20.3000
            3   S2x S    15.4700  -21.0000
            4   C8y C    16.7300  -20.3000
            5   C8y C    16.7300  -18.9000
            6   N1y N    15.4700  -18.2000
            7   C8x C    17.9200  -21.0000
            8   C8x C    19.1100  -20.3000
            9   C8y C    19.1100  -18.9000
            10  C8x C    17.9200  -18.2000
            11  C8x C    13.0900  -18.2000
            12  C8x C    11.8300  -18.9000
            13  C8x C    11.8300  -20.3000
            14  C8x C    13.0900  -21.0000
            15  C1d C    20.3000  -18.2000
            16  X   F    21.4900  -17.5000
            17  X   F    21.0000  -19.3900
            18  X   F    19.6000  -17.0100
            19  C1b C    15.4700  -16.8000
            20  C1b C    16.6600  -16.1000
            21  C1b C    16.6600  -14.7000
            22  N1y N    17.8500  -14.0000
            23  C1x C    19.1100  -14.6300
            24  C1x C    20.3000  -13.9300
            25  N1y N    20.3000  -12.5300
            26  C1x C    19.0400  -11.8300
            27  C1x C    17.8500  -12.6000
            28  C1b C    21.5600  -11.8300
            29  C1b C    22.7500  -12.4600
            30  O7a O    23.9400  -11.7600
            31  C7a C    25.2000  -12.3900
            32  C1b C    26.3900  -11.6200
            33  O6a O    25.2000  -13.7900
            34  C1b C    27.6500  -12.3200
            35  C1b C    28.7700  -11.5500
            36  C1b C    30.0300  -12.1800
            37  C1b C    31.2200  -11.4100
            38  C1a C    32.4800  -12.1100
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16    2  14 1
            17    9  15 1
            18   15  16 1
            19   15  17 1
            20   15  18 1
            21    6  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   25  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2
            37   32  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
///
ENTRY       C07956                      Compound
NAME        Fluphenazine depot;
            Fluphenazine decanoate;
            Prolixin decanoate
FORMULA     C26H32F3N3O2S
MASS        507.2167
REMARK      Same as: D00793
DBLINKS     CAS: 5002-47-1
            PubChem: 10157
            NIKKAJI: J13.702B
ATOM        35
            1   C8y C    25.2000  -18.2000
            2   N1y N    26.3900  -17.5000
            3   C8y C    25.2000  -19.6000
            4   C8x C    24.0100  -17.5000
            5   C8y C    27.6500  -18.2000
            6   S2x S    26.3900  -20.3000
            7   C8x C    24.0100  -20.3000
            8   C8x C    22.7500  -18.2000
            9   C8y C    27.6500  -19.6000
            10  C8x C    28.8400  -17.5000
            11  C8x C    22.7500  -19.6000
            12  C8x C    28.8400  -20.3000
            13  C8y C    30.0300  -18.2000
            14  C8x C    30.0300  -19.6000
            15  C1d C    31.2200  -17.5000
            16  X   F    32.4100  -16.8700
            17  X   F    30.5200  -16.3800
            18  X   F    31.9200  -18.6900
            19  C1b C    26.3900  -16.1700
            20  C1b C    27.5800  -15.4700
            21  C1b C    27.5800  -14.0700
            22  N1y N    28.7700  -13.3700
            23  C1x C    28.7700  -11.9700
            24  C1x C    29.9600  -14.0700
            25  C1x C    29.9600  -11.2700
            26  C1x C    31.2200  -13.3700
            27  N1y N    31.2200  -11.9700
            28  C1b C    32.4100  -11.2700
            29  C1b C    33.6000  -11.9700
            30  O7a O    34.7900  -11.2700
            31  C7a C    36.0500  -11.9700
            32  C1b C    37.2400  -11.2700
            33  O6a O    36.0500  -13.3700
            34  C1b C    38.5700  -11.9700
            35  C1a C    39.9000  -11.2700
BOND        38
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 2
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14    6   9 1
            15    8  11 1
            16   13  14 1
            17   13  15 1
            18   15  16 1
            19   15  17 1
            20   15  18 1
            21    2  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   22  24 1
            27   23  25 1
            28   24  26 1
            29   25  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  33 2
            35   26  27 1
            36   31  32 1
            37   32  34 1
            38   34  35 1
///
ENTRY       C07957            Obsolete  Compound
NAME        Transferred to D00794
///
ENTRY       C07958            Obsolete  Compound
NAME        Transferred to D00795
///
ENTRY       C07959            Obsolete  Compound
NAME        Transferred to D00796
///
ENTRY       C07960            Obsolete  Compound
NAME        Transferred to D00797
///
ENTRY       C07961            Obsolete  Compound
NAME        Transferred to D00798
///
ENTRY       C07962            Obsolete  Compound
NAME        Transferred to D00799
///
ENTRY       C07963            Obsolete  Compound
NAME        Transferred to D00800
///
ENTRY       C07964                      Compound
NAME        Lithium carbonate
FORMULA     CO3. 2Li
MASS        74.0168
REMARK      Same as: D00801
DBLINKS     CAS: 554-13-2
            PubChem: 10165
            ChEBI: 6504
            NIKKAJI: J425A
ATOM        6
            1   C6a C    25.5499  -18.2626
            2   O6a O    25.5558  -16.8605
            3   O7a O    24.3347  -18.9579 #-
            4   O7a O    26.7592  -18.9637 #-
            5   Z   Li   24.4865  -21.1546 #+
            6   Z   Li   27.0339  -21.2949 #+
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1
///
ENTRY       C07965                      Compound
NAME        Tirofiban
FORMULA     C22H36N2O5S
MASS        440.2345
REMARK      Same as: D08607
DBLINKS     CAS: 144494-65-5
            PubChem: 10166
            ChEBI: 9605
            PDB-CCD: AGG
            NIKKAJI: J523.557J
ATOM        30
            1   C8y C    23.1371  -17.4663
            2   C1b C    21.9311  -16.7672
            3   C8x C    23.2012  -18.8529
            4   C8x C    24.3371  -16.7615
            5   C1c C    20.7252  -17.4663
            6   C8x C    24.3371  -19.5520
            7   C8x C    25.5431  -17.4606
            8   N1b N    20.7252  -18.8586
            9   C6a C    19.5133  -16.7672
            10  C8y C    25.5431  -18.8529
            11  S4a S    19.5832  -19.6277
            12  O6a O    18.3073  -17.4663
            13  O6a O    19.5133  -15.3749
            14  O2a O    26.7490  -19.5520
            15  C1b C    18.3073  -18.8586
            16  O3c O    20.7835  -20.5016
            17  O3c O    18.4531  -20.4957
            18  C1b C    27.9607  -18.8529
            19  C1b C    17.1016  -19.5577
            20  C1b C    29.1667  -19.5520
            21  C1b C    15.8956  -18.8586
            22  C1b C    30.3727  -18.8529
            23  C1a C    14.6896  -19.5577
            24  C1b C    31.5786  -19.5520
            25  C1y C    32.7846  -18.8529
            26  C1x C    33.9848  -19.5520
            27  C1x C    32.7788  -17.4606
            28  C1x C    35.1907  -18.8529
            29  C1x C    33.9848  -16.7615
            30  N1x N    35.1907  -17.4606
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1 #Down
            8     5   9 1
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   11  15 1
            15   11  16 2
            16   11  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30    7  10 1
            31   29  30 1
///
ENTRY       C07966                      Compound
NAME        Cerivastatin
FORMULA     C26H34FNO5
MASS        459.2421
REMARK      Same as: D07661
DBLINKS     CAS: 145599-86-6
            PubChem: 10167
            ChEBI: 3558
            NIKKAJI: J934.489F
ATOM        33
            1   C8y C    24.6761  -15.9195
            2   C8y C    24.6819  -17.3302
            3   C8y C    23.4578  -15.2259
            4   C8y C    25.8886  -15.2142
            5   C8y C    23.4635  -18.0414
            6   C2b C    25.8828  -18.0181
            7   C8y C    22.2569  -15.9254
            8   C1b C    23.4519  -13.8209
            9   C8x C    27.1010  -15.9195
            10  C8x C    25.8712  -13.8209
            11  N5x N    22.2511  -17.3360
            12  C1c C    23.4578  -19.4405
            13  C2b C    27.0953  -17.3243
            14  C1c C    21.0385  -15.2259
            15  O2a O    22.2452  -13.1273
            16  C8x C    28.3077  -15.2083
            17  C8x C    27.0778  -13.1156
            18  C1a C    22.2511  -20.1400
            19  C1a C    24.6761  -20.1400
            20  C1c C    28.3077  -18.0122
            21  C1a C    21.0385  -13.8209
            22  C1a C    19.8261  -15.9312
            23  C1a C    22.2394  -11.7340
            24  C8y C    28.3077  -13.8093
            25  C1b C    29.5203  -17.3186
            26  O1a O    28.3077  -19.4229
            27  X   F    29.5203  -13.1040
            28  C1c C    30.7327  -18.0064
            29  C1b C    31.9337  -17.3069
            30  O1a O    30.7327  -19.4055
            31  C6a C    33.1461  -18.0005
            32  O6a O    33.1520  -19.3996
            33  O6a O    34.3587  -17.3010
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   15  23 1
            23   16  24 2
            24   20  25 1
            25   20  26 1 #Down
            26   24  27 1
            27   25  28 1
            28   28  29 1
            29   28  30 1 #Down
            30   29  31 1
            31   31  32 2
            32   31  33 1
            33    7  11 2
            34   17  24 1
///
ENTRY       C07967                      Compound
NAME        Bithionol
FORMULA     C12H6Cl4O2S
MASS        353.8843
REMARK      Same as: D00802
DBLINKS     CAS: 97-18-7
            PubChem: 10168
            ChEBI: 3131
            PDB-CCD: B1T
            NIKKAJI: J4.438E
ATOM        19
            1   C8y C    23.9182  -14.7799
            2   S2a S    25.1300  -14.0834
            3   C8y C    22.7124  -14.0774
            4   C8x C    23.9182  -16.1791
            5   C8y C    26.3418  -14.7799
            6   C8y C    21.4947  -14.7799
            7   O1a O    22.7124  -12.6784
            8   C8y C    22.7124  -16.8816
            9   C8y C    27.5535  -14.0834
            10  C8x C    26.3358  -16.1791
            11  C8x C    21.4947  -16.1791
            12  X   Cl   20.2829  -14.0774
            13  X   Cl   22.7124  -18.2806
            14  C8y C    28.7653  -14.7799
            15  O1a O    27.5535  -12.6784
            16  C8y C    27.5476  -16.8816
            17  C8x C    28.7653  -16.1849
            18  X   Cl   29.9771  -14.0834
            19  X   Cl   27.5476  -18.2806
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    9  14 2
            14    9  15 1
            15   10  16 1
            16   14  17 1
            17   14  18 1
            18   16  19 1
            19    8  11 1
            20   16  17 2
///
ENTRY       C07968                      Compound
NAME        Diethylcarbamazine;
            N,N-Diethyl-4-methyl-1-piperazinecarboxamide
FORMULA     C10H21N3O
MASS        199.1685
REMARK      Same as: D07825
DBLINKS     CAS: 90-89-1
            PubChem: 10169
            NIKKAJI: J4.329J
ATOM        14
            1   N1y N    26.4146  -18.0958
            2   C5a C    27.6254  -17.4031
            3   C1x C    26.4146  -19.4990
            4   C1x C    25.2094  -17.4031
            5   N1c N    28.8365  -18.1017
            6   O5a O    27.6254  -16.0001
            7   C1x C    25.2094  -20.2034
            8   C1x C    23.9926  -18.0958
            9   C1b C    28.8365  -19.4990
            10  C1b C    30.0474  -17.4031
            11  N1y N    23.9926  -19.4990
            12  C1a C    30.0474  -20.2034
            13  C1a C    31.2642  -18.1017
            14  C1a C    22.7758  -20.2034
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   11  14 1
            14    8  11 1
///
ENTRY       C07969            Obsolete  Compound
NAME        Transferred to D00803
///
ENTRY       C07970                      Compound
NAME        Ivermectin
FORMULA     C48H74O14. C47H72O14
MASS        1735.0001
REMARK      Same as: D00804
DBLINKS     CAS: 70288-86-7
            PubChem: 10171
            NIKKAJI: J529.802D
ATOM        123
            1   C1z C    -1.0241   -0.6414
            2   C1x C    -1.0241   -1.0379
            3   O2x O    -1.3621   -0.4448
            4   O2x O    -0.6793   -0.8414
            5   C1x C    -1.0241   -0.2483
            6   C1y C    -1.3690   -1.2345
            7   C1y C    -1.7069   -0.6379
            8   C1y C    -0.3379   -0.6448
            9   C1x C    -0.6793   -0.0517
            10  C1x C    -1.7103   -1.0310
            11  O7x O    -1.3724   -1.6276
            12  C1x C    -2.0483   -0.4379
            13  C1y C    -0.3345   -0.2483
            14  C1c C     0.0069   -0.8414
            15  C7x C    -1.7172   -1.8172
            16  C2x C    -2.3931   -0.6345
            17  C1a C     0.0069   -0.0517
            18  C1b C     0.3483   -0.6448
            19  C1a C     0.0069   -1.2379
            20  C1y C    -1.7172   -2.2103
            21  O6a O    -2.0552   -1.6207
            22  C2y C    -2.7345   -0.4379
            23  C1a C     0.6931   -0.8448
            24  C1z C    -2.0517   -2.4035
            25  C2x C    -1.3793   -2.4069
            26  C1y C    -3.0759   -0.6345
            27  C1a C    -2.7345   -0.0414
            28  C1y C    -2.0517   -2.7966
            29  C2y C    -2.3931   -2.2034
            30  O1a O    -2.0552   -2.0035
            31  C2y C    -1.3793   -2.7966
            32  O2a O    -3.4207   -0.4379
            33  C1y C    -3.0759   -1.0310
            34  O2x O    -2.7379   -2.7966
            35  C1y C    -1.7172   -2.9897
            36  C1x C    -2.7379   -2.4035
            37  C2x C    -2.3931   -1.8172
            38  C1a C    -1.0345   -2.9931
            39  C1y C    -3.8828   -0.4379
            40  C2x C    -2.7345   -1.2276
            41  C1a C    -3.4207   -1.2310
            42  O1a O    -1.7207   -3.3862
            43  C2x C    -2.7345   -1.6207
            44  C1x C    -3.8828   -0.0448
            45  O2x O    -4.2241   -0.6379
            46  C1y C    -4.2241    0.1552
            47  C1y C    -4.5724   -0.4379
            48  C1y C    -4.5724   -0.0448
            49  O2a O    -4.2241    0.5517
            50  C1a C    -4.9138   -0.6379
            51  O2a O    -4.9138    0.1552
            52  C1a C    -3.8828    0.7483
            53  C1y C    -5.3138    0.1586
            54  C1x C    -5.3138    0.5552
            55  O2x O    -5.6552   -0.0414
            56  C1y C    -5.6586    0.7483
            57  C1y C    -5.9966    0.1552
            58  C1y C    -6.0000    0.5517
            59  O2a O    -5.6586    1.1448
            60  C1a C    -6.3414   -0.0448
            61  O1a O    -6.3448    0.7448
            62  C1a C    -5.3172    1.3483
            63  C1z C     4.5621    1.0483
            64  C1x C     4.5586    0.6517
            65  O2x O     4.2241    1.2483
            66  O2x O     4.9034    0.8517
            67  C1x C     4.5621    1.4414
            68  C1y C     4.2138    0.4586
            69  C1y C     3.8793    1.0517
            70  C1y C     5.2483    1.0448
            71  C1x C     4.9034    1.6414
            72  C1x C     3.8759    0.6586
            73  O7x O     4.2103    0.0655
            74  C1x C     3.5345    1.2517
            75  C1y C     5.2483    1.4414
            76  C1c C     5.5897    0.8483
            77  C7x C     3.8690   -0.1276
            78  C2x C     3.1931    1.0552
            79  C1a C     5.5931    1.6414
            80  C1a C     5.5897    0.4517
            81  C1a C     5.9310    1.0448
            82  C1y C     3.8690   -0.5172
            83  O6a O     3.5276    0.0690
            84  C2y C     2.8517    1.2552
            85  C1z C     3.5310   -0.7103
            86  C2x C     4.2069   -0.7138
            87  C1y C     2.5069    1.0552
            88  C1a C     2.8517    1.6517
            89  C1y C     3.5310   -1.1069
            90  C2y C     3.1931   -0.5138
            91  O1a O     3.5276   -0.3138
            92  C2y C     4.2069   -1.1035
            93  O2a O     2.1621    1.2552
            94  C1y C     2.5069    0.6586
            95  O2x O     2.8483   -1.1069
            96  C1y C     3.8690   -1.3000
            97  C1x C     2.8483   -0.7103
            98  C2x C     3.1897   -0.1276
            99  C1a C     4.5483   -1.3035
            100 C1y C     1.7000    1.2517
            101 C2x C     2.8517    0.4621
            102 C1a C     2.1621    0.4621
            103 O1a O     3.8655   -1.6965
            104 C2x C     2.8483    0.0690
            105 C1x C     1.7000    1.6483
            106 O2x O     1.3586    1.0517
            107 C1y C     1.3586    1.8448
            108 C1y C     1.0138    1.2517
            109 C1y C     1.0138    1.6483
            110 O2a O     1.3586    2.2414
            111 C1a C     0.6690    1.0517
            112 O2a O     0.6690    1.8448
            113 C1a C     1.7000    2.4414
            114 C1y C     0.2724    1.8483
            115 C1x C     0.2690    2.2448
            116 O2x O    -0.0724    1.6483
            117 C1y C    -0.0759    2.4414
            118 C1y C    -0.4138    1.8448
            119 C1y C    -0.4172    2.2414
            120 O2a O    -0.0793    2.8379
            121 C1a C    -0.7552    1.6448
            122 O1a O    -0.7586    2.4379
            123 C1a C     0.2655    3.0379
BOND        135
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   14  19 1
            19   20  15 1 #Down
            20   15  21 2
            21   16  22 2
            22   18  23 1
            23   20  24 1
            24   20  25 1
            25   22  26 1
            26   22  27 1
            27   24  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   25  31 2
            31   26  32 1 #Down
            32   26  33 1
            33   28  34 1
            34   28  35 1
            35   29  36 1
            36   29  37 2
            37   31  38 1
            38   39  32 1 #Down
            39   33  40 1
            40   33  41 1 #Down
            41   35  42 1 #Up
            42   37  43 1
            43   39  44 1
            44   39  45 1
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48   46  49 1 #Up
            49   47  50 1 #Up
            50   48  51 1 #Down
            51   49  52 1
            52   53  51 1 #Down
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   55  57 1
            57   56  58 1
            58   56  59 1 #Up
            59   57  60 1 #Up
            60   58  61 1 #Down
            61   59  62 1
            62   63  64 1
            63   63  65 1
            64   63  66 1 #Down
            65   63  67 1 #Up
            66   64  68 1
            67   65  69 1
            68   66  70 1
            69   67  71 1
            70   68  72 1
            71   68  73 1 #Up
            72   69  74 1
            73   70  75 1
            74   70  76 1 #Up
            75   73  77 1
            76   74  78 1
            77   75  79 1 #Down
            78   76  80 1
            79   76  81 1
            80   82  77 1 #Down
            81   77  83 2
            82   78  84 2
            83   82  85 1
            84   82  86 1
            85   84  87 1
            86   84  88 1
            87   85  89 1
            88   85  90 1
            89   85  91 1 #Down
            90   86  92 2
            91   87  93 1 #Down
            92   87  94 1
            93   89  95 1
            94   89  96 1
            95   90  97 1
            96   90  98 2
            97   92  99 1
            98  100  93 1 #Down
            99   94 101 1
            100  94 102 1 #Down
            101  96 103 1 #Up
            102  98 104 1
            103 100 105 1
            104 100 106 1
            105 105 107 1
            106 106 108 1
            107 107 109 1
            108 107 110 1 #Up
            109 108 111 1 #Up
            110 109 112 1 #Down
            111 110 113 1
            112 114 112 1 #Down
            113 114 115 1
            114 114 116 1
            115 115 117 1
            116 116 118 1
            117 117 119 1
            118 117 120 1 #Up
            119 118 121 1 #Up
            120 119 122 1 #Down
            121 120 123 1
            122   7  10 1
            123   9  13 1
            124  31  35 1
            125  34  36 1
            126  40  43 2
            127  47  48 1
            128  57  58 1
            129  69  72 1
            130  71  75 1
            131  92  96 1
            132  95  97 1
            133 101 104 2
            134 108 109 1
            135 118 119 1
///
ENTRY       C07971                      Compound
NAME        Metrifonate;
            Trichlorfon
FORMULA     C4H8Cl3O4P
MASS        255.9226
REMARK      Same as: D00805 D06481
DBLINKS     CAS: 52-68-6
            PubChem: 10172
            ChEBI: 6908
            NIKKAJI: J2.309D
ATOM        12
            1   C1c C    23.6267  -16.3786
            2   P1b P    22.2173  -16.3786
            3   C1d C    24.3225  -17.5892
            4   O1a O    24.3225  -15.1681
            5   O2b O    20.8138  -16.3786
            6   O2b O    22.2173  -17.7880
            7   O3b O    22.2173  -14.9751
            8   X   Cl   23.6267  -18.7998
            9   X   Cl   25.7203  -17.5892
            10  X   Cl   25.3109  -18.5774
            11  C1a C    20.1237  -15.1681
            12  C1a C    21.0068  -18.4838
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1
            10    5  11 1
            11    6  12 1
///
ENTRY       C07972            Obsolete  Compound
NAME        Transferred to D00806
///
ENTRY       C07973                      Compound
NAME        Piperazine;
            Diethylenediamine
FORMULA     C4H10N2
MASS        86.0844
REMARK      Same as: D00807
DBLINKS     CAS: 110-85-0
            PubChem: 10174
            ChEBI: 28568
            NIKKAJI: J1.981J
ATOM        6
            1   C1x C    20.0317  -16.6816
            2   C1x C    20.0317  -18.0785
            3   N1x N    21.2481  -15.9832
            4   N1x N    21.2481  -18.7827
            5   C1x C    22.4586  -16.6816
            6   C1x C    22.4586  -18.0785
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 1
///
ENTRY       C07974                      Compound
NAME        Suramin
FORMULA     C51H40N6O23S6
MASS        1296.0469
DBLINKS     CAS: 145-63-1
            PubChem: 10175
            ChEBI: 45906
            PDB-CCD: SVR
            NIKKAJI: J193.647F
ATOM        86
            1   C8y C    23.2224  -15.0492
            2   C8y C    22.0175  -14.3658
            3   C8y C    24.4270  -14.3479
            4   C8y C    23.2313  -16.4517
            5   C8y C    22.0784  -12.9633
            6   C8x C    20.8127  -15.0670
            7   N1b N    25.6407  -15.0492
            8   C8x C    24.4270  -12.9542
            9   C8x C    22.0264  -17.1619
            10  S4a S    24.4361  -17.1528
            11  C8x C    23.2132  -12.2528
            12  S4a S    20.8647  -12.2528
            13  C8y C    20.8218  -16.4606
            14  C5a C    26.8636  -14.3387
            15  O1d O    23.7348  -18.3577
            16  O1d O    25.1284  -15.9391
            17  O1d O    25.6407  -17.8633
            18  O1d O    19.6510  -11.5606
            19  S4a S    19.6078  -17.1708
            20  C8y C    28.0414  -15.0221
            21  O5a O    26.8547  -12.9453
            22  O1d O    18.8887  -15.9571
            23  O1d O    18.3941  -17.8722
            24  O1d O    20.2912  -18.3756
            25  C8x C    28.0593  -16.3886
            26  C8x C    29.2190  -14.3298
            27  C8y C    29.2190  -17.0540
            28  C8x C    30.4060  -15.0132
            29  N1b N    29.1582  -18.4208
            30  C8y C    30.4060  -16.3797
            31  C5a C    27.9893  -19.1130
            32  C1a C    31.5928  -17.0540
            33  C8y C    27.9893  -20.4796
            34  O5a O    26.8024  -18.4297
            35  C8x C    29.1762  -21.1449
            36  C8x C    26.8116  -21.1449
            37  C8y C    29.1762  -22.5206
            38  C8x C    26.8024  -22.5206
            39  N1b N    30.5838  -23.2757
            40  C8x C    27.9893  -23.2217
            41  C5a C    32.3251  -22.6348
            42  N1b N    33.9855  -23.1654
            43  O5a O    32.3251  -21.2683
            44  C8y C    35.5653  -22.5000
            45  C8x C    35.5653  -21.1424
            46  C8x C    36.7701  -23.1835
            47  C8y C    36.7521  -20.4590
            48  C8x C    37.9299  -22.5000
            49  C5a C    36.7429  -19.0925
            50  C8x C    37.9299  -21.1424
            51  N1b N    35.5384  -18.4003
            52  O5a O    37.9119  -18.4003
            53  C8y C    35.5384  -17.0426
            54  C8x C    36.7342  -16.3772
            55  C8y C    34.3515  -16.3952
            56  C8y C    36.7250  -15.0107
            57  C8x C    34.3426  -15.0195
            58  C1a C    33.1826  -17.0785
            59  C5a C    37.8938  -14.3093
            60  C8x C    35.5204  -14.3273
            61  N1b N    39.1076  -15.0015
            62  O5a O    37.8759  -12.9156
            63  C8y C    40.3124  -14.2824
            64  C8y C    41.5082  -15.0015
            65  C8x C    40.3124  -12.8888
            66  C8y C    42.7219  -14.3004
            67  C8y C    41.5082  -16.3952
            68  C8x C    41.5261  -12.2054
            69  C8y C    42.7311  -12.8977
            70  C8x C    43.9268  -15.0107
            71  C8x C    42.7131  -17.0966
            72  S4a S    40.3036  -17.0874
            73  S4a S    43.9448  -12.2054
            74  C8y C    43.9886  -16.4043
            75  O1d O    39.6202  -15.8737
            76  O1d O    39.0897  -17.7888
            77  O1d O    41.0228  -18.2923
            78  O1d O    45.1765  -11.4951
            79  S4a S    45.1405  -17.1054
            80  O1d O    44.4214  -18.3103
            81  O1d O    45.8239  -15.8917
            82  O1d O    46.3454  -17.8068
            83  O1d O    21.5710  -11.0304
            84  O1d O    20.0867  -13.4781
            85  O1d O    44.6657  -13.4621
            86  O1d O    43.2587  -11.0095
BOND        93
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14   10  15 1
            15   10  16 2
            16   10  17 2
            17   12  18 1
            18   13  19 1
            19   14  20 1
            20   14  21 2
            21   19  22 2
            22   19  23 2
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   25  27 1
            27   26  28 2
            28   27  29 1
            29   27  30 2
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   31  34 2
            34   33  35 2
            35   33  36 1
            36   35  37 1
            37   36  38 2
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   41  43 2
            43   42  44 1
            44   44  45 1
            45   44  46 2
            46   45  47 2
            47   46  48 1
            48   47  49 1
            49   47  50 1
            50   49  51 1
            51   49  52 2
            52   51  53 1
            53   53  54 2
            54   53  55 1
            55   54  56 1
            56   55  57 2
            57   55  58 1
            58   56  59 1
            59   56  60 2
            60   59  61 1
            61   59  62 2
            62   61  63 1
            63   63  64 1
            64   63  65 2
            65   64  66 2
            66   64  67 1
            67   65  68 1
            68   66  69 1
            69   66  70 1
            70   67  71 2
            71   67  72 1
            72   69  73 1
            73   70  74 2
            74   72  75 2
            75   72  76 2
            76   72  77 1
            77   73  78 1
            78   74  79 1
            79   79  80 1
            80   79  81 2
            81   79  82 2
            82    8  11 1
            83    9  13 1
            84   28  30 1
            85   38  40 1
            86   48  50 2
            87   57  60 1
            88   68  69 2
            89   71  74 1
            90   12  83 2
            91   12  84 2
            92   73  85 2
            93   73  86 2
///
ENTRY       C07975            Obsolete  Compound
NAME        Transferred to D00808
///
ENTRY       C07976            Obsolete  Compound
NAME        Transferred to D00809
///
ENTRY       C07977            Obsolete  Compound
NAME        Transferred to D00810
///
ENTRY       C07978            Obsolete  Compound
NAME        Transferred to D00811
///
ENTRY       C07979            Obsolete  Compound
NAME        Transferred to D00812
///
ENTRY       C07980            Obsolete  Compound
NAME        Transferred to D00813
///
ENTRY       C07981            Obsolete  Compound
NAME        Transferred to D00814
///
ENTRY       C07982                      Compound
NAME        Imipramine hydrochloride
FORMULA     C19H24N2. HCl
MASS        316.1706
REMARK      Same as: D00815
DBLINKS     CAS: 113-52-0
            PubChem: 10183
            ChEBI: 5882
            NIKKAJI: J243.988C
ATOM        22
            1   C1x C    28.2800  -17.6400
            2   C8y C    27.4400  -16.5200
            3   C8y C    27.7900  -15.1900
            4   N1y N    29.0500  -14.6300
            5   C1x C    29.6800  -17.6400
            6   C8y C    30.3100  -15.2600
            7   C8y C    30.5900  -16.5900
            8   C8x C    26.7400  -14.2100
            9   C8x C    25.4100  -14.6300
            10  C8x C    25.0600  -15.9600
            11  C8x C    26.1100  -16.9400
            12  C8x C    31.9200  -17.0100
            13  C8x C    32.9700  -16.1000
            14  C8x C    32.6900  -14.7000
            15  C8x C    31.3600  -14.2800
            16  C1b C    29.0500  -13.2300
            17  C1b C    30.2400  -12.5300
            18  C1b C    31.4300  -13.2300
            19  N1c N    32.6900  -12.6000
            20  C1a C    33.8800  -13.3000
            21  C1a C    32.6900  -11.2000
            22  X   Cl   35.5600  -15.5400
BOND        23
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     3   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    2  11 2
            13    7  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17    6  15 2
            18    4  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
///
ENTRY       C07983            Obsolete  Compound
NAME        Transferred to D00816
///
ENTRY       C07984            Obsolete  Compound
NAME        Transferred to D00817
///
ENTRY       C07985            Obsolete  Compound
NAME        Transferred to D00818
///
ENTRY       C07986            Obsolete  Compound
NAME        Transferred to D00819
///
ENTRY       C07987            Obsolete  Compound
NAME        Transferred to D00820
///
ENTRY       C07988            Obsolete  Compound
NAME        Transferred to D00821
///
ENTRY       C07989            Obsolete  Compound
NAME        Transferred to D00822
///
ENTRY       C07990            Obsolete  Compound
NAME        Transferred to D00823
///
ENTRY       C07991            Obsolete  Compound
NAME        Transferred to D00824
///
ENTRY       C07992            Obsolete  Compound
NAME        Transferred to D05374
///
ENTRY       C07993            Obsolete  Compound
NAME        Transferred to D00825
///
ENTRY       C07994            Obsolete  Compound
NAME        Transferred to D00826
///
ENTRY       C07995                      Compound
NAME        Magnesium salicylate;
            Magnesium salicylate anhydrous
FORMULA     C14H10MgO6
MASS        298.0328
DBLINKS     CAS: 18917-89-0
            PubChem: 10196
            NIKKAJI: J43.270I
ATOM        21
            1   C8y C    28.7228  -17.6460
            2   C7a C    27.5331  -16.9578
            3   C8y C    28.6937  -19.0225
            4   C8x C    29.9301  -16.9871
            5   O7a O    26.3432  -17.6460
            6   O6a O    27.5331  -15.5814
            7   C8x C    29.8717  -19.7340
            8   O1a O    27.4922  -19.6933
            9   C8x C    31.1024  -17.7044
            10  Z   Mg   24.5293  -16.7420
            11  C8x C    31.0733  -19.0749
            12  O7a O    23.1587  -17.6753
            13  C7a C    21.9689  -18.3576
            14  C8y C    21.9689  -19.7340
            15  O6a O    20.7850  -17.6753
            16  C8y C    23.1587  -20.4222
            17  C8x C    20.7791  -20.4222
            18  C8x C    23.1587  -21.7987
            19  O1a O    24.3426  -19.7340
            20  C8x C    20.7791  -21.7987
            21  C8x C    21.9689  -22.4869
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    7  11 1
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 2
            20   18  21 2
            21    9  11 2
            22   20  21 1
///
ENTRY       C07996                      Compound
NAME        Dehydroemetine
FORMULA     C29H38N2O4
MASS        478.2832
REMARK      Same as: D00828
DBLINKS     CAS: 4914-30-1
            PubChem: 10197
            NIKKAJI: J8.784J
ATOM        35
            1   C1y C    24.2869  -20.7295
            2   C8y C    24.2171  -22.1250
            3   N1x N    23.1006  -20.0317
            4   C8y C    23.0308  -22.8228
            5   C8x C    25.4033  -22.8926
            6   C1x C    21.8446  -20.6597
            7   C8x C    22.9611  -24.2184
            8   C1x C    21.8446  -22.1250
            9   C8y C    25.4033  -24.2882
            10  C8y C    24.1473  -24.9162
            11  O2a O    26.5896  -24.9860
            12  O2a O    24.1473  -26.3118
            13  C1a C    22.9611  -27.0096
            14  C1a C    18.2844  -14.1641
            15  C1a C    18.2844  -15.5591
            16  O2a O    19.4923  -16.2565
            17  C8y C    20.7005  -15.5591
            18  C8y C    20.7005  -14.1641
            19  O2a O    19.4923  -13.4667
            20  C8x C    21.9085  -16.2565
            21  C8y C    23.1166  -15.5591
            22  C8y C    23.1166  -14.1641
            23  C8x C    21.9085  -13.4667
            24  C1y C    24.3246  -16.2565
            25  N1y N    25.5327  -15.5591
            26  C1x C    25.5327  -14.1641
            27  C1x C    24.3246  -13.4667
            28  C1x C    24.3246  -17.6516
            29  C2y C    25.5327  -18.3491
            30  C2y C    26.7407  -17.6516
            31  C1x C    26.7407  -16.2565
            32  C1b C    25.5327  -19.7440
            33  C1b C    27.9488  -18.3491
            34  C1a C    29.1795  -17.6382
            35  C1a C    26.5896  -26.3860
BOND        39
            1     1   2 1
            2     1   3 1
            3     2   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1
            8     5   9 2
            9     7  10 2
            10    9  11 1
            11   10  12 1
            12    6   8 1
            13    9  10 1
            14   12  13 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   14  19 1
            20   17  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   18  23 2
            25   21  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 1
            29   22  27 1
            30   24  28 1
            31   28  29 1
            32   29  30 2
            33   30  31 1
            34   25  31 1
            35   29  32 1
            36   30  33 1
            37   33  34 1
            38    1  32 1 #Down
            39   11  35 1
///
ENTRY       C07997                      Compound
NAME        Eflornithine;
            DL-Ornithine, 2-(difluoromethyl)-
FORMULA     C6H12F2N2O2
MASS        182.0867
REMARK      Same as: D07883
DBLINKS     CAS: 67037-37-0
            PubChem: 10198
            ChEBI: 41948
            NIKKAJI: J290.818B
ATOM        12
            1   C1d C    28.8680  -15.4000
            2   C1b C    30.0777  -16.1013
            3   C6a C    28.8563  -13.9974
            4   C1c C    27.6643  -16.1013
            5   N1a N    28.8563  -16.7909
            6   C1b C    31.2874  -15.4000
            7   O6a O    30.0720  -13.2845
            8   O6a O    27.6349  -13.3078
            9   X   F    26.4486  -15.4058
            10  X   F    27.6643  -17.5039
            11  C1b C    32.5031  -16.1013
            12  N1a N    33.7128  -15.4000
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    6  11 1
            11   11  12 1
///
ENTRY       C07998            Obsolete  Compound
NAME        Transferred to D00829
///
ENTRY       C07999                      Compound
NAME        Furazolidone
FORMULA     C8H7N3O5
MASS        225.0386
REMARK      Same as: D00830
DBLINKS     CAS: 67-45-8
            PubChem: 10200
            ChEBI: 5195
            NIKKAJI: J1.932A
ATOM        16
            1   C7x C    34.3700  -14.3500
            2   N1y N    34.3700  -15.7500
            3   N2b N    33.1800  -16.4500
            4   C2b C    31.9900  -15.8200
            5   C8y C    30.8000  -16.4500
            6   O2x O    29.6800  -15.6800
            7   C8y C    28.5600  -16.4500
            8   C8x C    28.9800  -17.7800
            9   C8x C    30.3100  -17.7800
            10  N2b N    27.3000  -15.7500 #+
            11  O3a O    26.1100  -16.4500 #-
            12  O3a O    27.3000  -14.3500
            13  C1x C    35.7700  -16.2400
            14  C1x C    36.5400  -15.0500
            15  O7x O    35.7700  -13.9300
            16  O6a O    33.2500  -13.5100
BOND        17
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16    1  15 1
            17    1  16 2
///
ENTRY       C08000            Obsolete  Compound
NAME        Transferred to D00831
///
ENTRY       C08001                      Compound
NAME        Melarsoprol
FORMULA     C12H15AsN6OS2
MASS        397.9965
REMARK      Same as: D00832
DBLINKS     CAS: 494-79-1
            PubChem: 10202
            NIKKAJI: J9.388B
ATOM        22
            1   N5x N    26.3200  -17.3600
            2   C8y C    26.3200  -18.7600
            3   N5x N    27.5100  -19.4600
            4   C8y C    28.7000  -18.7600
            5   N5x N    28.7000  -17.3600
            6   C8y C    27.5100  -16.6600
            7   N1a N    27.5100  -15.2600
            8   N1a N    25.1300  -19.4600
            9   N1b N    29.9600  -19.4600
            10  C8y C    31.1500  -18.7600
            11  C8x C    31.1500  -17.3600
            12  C8x C    32.3400  -19.4600
            13  C8x C    33.6000  -18.7600
            14  C8y C    33.6000  -17.3600
            15  C8x C    32.3400  -16.6600
            16  Z   As   34.7900  -16.6600
            17  S2x S    34.7900  -15.2600
            18  S2x S    36.2600  -17.0800
            19  C1y C    36.9600  -15.9600
            20  C1x C    36.1200  -14.8400
            21  C1b C    38.3600  -15.9600
            22  O1a O    39.0600  -17.1500
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10   10  11 1
            11   10  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   11  15 2
            16   14  16 1
            17   16  17 1
            18   16  18 1
            19   18  19 1
            20   19  20 1
            21   17  20 1
            22   19  21 1
            23   21  22 1
            24    9  10 1
///
ENTRY       C08002                      Compound
NAME        Nifurtimox
FORMULA     C10H13N3O5S
MASS        287.0576
REMARK      Same as: D00833
DBLINKS     CAS: 23256-30-6
            PubChem: 10203
            NIKKAJI: J16.764I
ATOM        19
            1   C1x C    34.3700  -16.0300
            2   N1y N    34.3700  -17.4300
            3   N2b N    33.1800  -18.1300
            4   C2b C    31.9900  -17.4300
            5   C8y C    30.8000  -18.1300
            6   O2x O    29.6800  -17.2900
            7   C8y C    28.4900  -18.1300
            8   C8x C    28.9100  -19.4600
            9   C8x C    30.3100  -19.4600
            10  N2b N    27.3000  -17.4300 #+
            11  O3a O    26.0400  -18.1300 #-
            12  O3a O    27.3000  -16.0300
            13  C1y C    35.6300  -18.1300
            14  C1x C    36.8200  -17.4300
            15  S2x S    36.8200  -16.0300
            16  C1x C    35.6300  -15.3300
            17  C1a C    35.6300  -19.5300
            18  O3c O    38.0800  -16.7300
            19  O3c O    37.5200  -14.7700
BOND        20
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     5   9 2
            10    7  10 1
            11   10  11 1
            12   10  12 2
            13    2  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17    1  16 1
            18   13  17 1
            19   15  18 2
            20   15  19 2
///
ENTRY       C08004            Obsolete  Compound
NAME        Transferred to D00834
///
ENTRY       C08005                      Compound
NAME        Alfentanil
FORMULA     C21H32N6O3
MASS        416.2536
REMARK      Same as: D07122
DBLINKS     CAS: 71195-58-9
            PubChem: 10205
            ChEBI: 2569
            NIKKAJI: J330.279B
ATOM        30
            1   C8x C    15.9600  -27.4400
            2   C8x C    15.9600  -28.8400
            3   C8x C    17.1500  -29.5400
            4   C8x C    18.4100  -28.8400
            5   C8y C    18.4100  -27.4400
            6   C8x C    17.1500  -26.7400
            7   N1c N    19.6000  -26.7400
            8   C1z C    20.8600  -27.4400
            9   C1x C    20.8600  -28.8400
            10  C1x C    22.0500  -29.5400
            11  N1y N    23.2400  -28.8400
            12  C1x C    23.2400  -27.4400
            13  C1x C    22.0500  -26.7400
            14  C1b C    24.5000  -29.5400
            15  C1b C    25.6900  -28.8400
            16  N4y N    26.8800  -29.5400
            17  N5x N    27.2300  -30.8700
            18  N5x N    28.6300  -30.8700
            19  N4y N    29.1200  -29.6100
            20  C8y C    28.0000  -28.7700
            21  C5a C    19.6000  -25.3400
            22  O5a O    18.4100  -24.6400
            23  C1b C    20.8600  -24.6400
            24  C1a C    22.0500  -25.3400
            25  C1b C    19.6000  -28.1400
            26  O2a O    19.6000  -29.5400
            27  C1a C    18.4100  -30.2400
            28  O5x O    28.0000  -27.3700
            29  C1b C    30.3100  -28.9100
            30  C1a C    31.5000  -29.6100
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   16  20 1
            23    7  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 1
            27    8  25 1
            28   25  26 1
            29   26  27 1
            30   20  28 2
            31   29  30 1
            32   29  19 1
///
ENTRY       C08007                      Compound
NAME        Buprenorphine
FORMULA     C29H41NO4
MASS        467.3036
REMARK      Same as: D07132
DBLINKS     CAS: 52485-79-7
            PubChem: 10207
            ChEBI: 3216
            NIKKAJI: J291.229E
ATOM        34
            1   C1z C    20.6500  -21.7700
            2   C1z C    21.8400  -22.4700
            3   C1y C    19.4600  -22.4700
            4   C8y C    20.6500  -20.4400
            5   C1x C    21.8400  -21.0700
            6   C1y C    23.0300  -21.7700
            7   C1x C    21.8400  -23.8700
            8   C1x C    21.2800  -23.5200
            9   C1z C    19.4600  -23.8000
            10  O2x O    18.8300  -20.9300
            11  C8y C    19.5300  -19.7400
            12  C8y C    21.9100  -19.7400
            13  C1x C    24.2200  -21.0700
            14  N1y N    24.2200  -22.4700
            15  C1x C    23.1000  -20.4400
            16  C1y C    20.6500  -24.5000
            17  C1x C    20.0900  -22.8200
            18  C8y C    19.5300  -18.3400
            19  C8x C    21.9100  -18.3400
            20  C1b C    25.4100  -21.8400
            21  C8x C    20.7200  -17.6400
            22  O1a O    18.3400  -17.6400
            23  C1y C    26.6000  -22.5400
            24  C1x C    27.3000  -23.7300
            25  C1x C    28.0000  -22.5400
            26  O2a O    18.0600  -23.8000
            27  C1a C    17.3600  -22.6100
            28  C1d C    21.3500  -25.6900
            29  C1a C    22.7500  -25.6900
            30  C1d C    20.6500  -26.8800
            31  O1a O    22.0500  -26.8800
            32  C1a C    19.2500  -26.8800
            33  C1a C    21.3500  -28.0700
            34  C1a C    19.8100  -28.1400
BOND        40
            1     1   5 1 #Up
            2     2   6 1
            3     2   7 1
            4     2   8 1 #Down
            5     3   9 1
            6     3  10 1 #Down
            7     4  11 1
            8     4  12 2
            9     5  13 1
            10    6  14 1 #Up
            11    6  15 1
            12    7  16 1
            13    8  17 1
            14   11  18 2
            15   12  19 1
            16   14  20 1
            17   18  21 1
            18   18  22 1
            19    9  16 1
            20    9  17 1 #Down
            21   10  11 1
            22   12  15 1
            23   14  13 1 #Up
            24   19  21 2
            25    1   2 1
            26   20  23 1
            27    1   3 1
            28    1   4 1
            29   23  24 1
            30   23  25 1
            31   25  24 1
            32    9  26 1
            33   26  27 1
            34   16  28 1
            35   28  29 1 #Up
            36   28  30 1
            37   28  31 1 #Down
            38   30  32 1
            39   30  33 1
            40   30  34 1
///
ENTRY       C08008            Obsolete  Compound
NAME        Transferred to D00836
///
ENTRY       C08009            Obsolete  Compound
NAME        Transferred to D00837
///
ENTRY       C08010                      Compound
NAME        Dezocine
FORMULA     C16H23NO
MASS        245.178
REMARK      Same as: D00838
DBLINKS     CAS: 53648-55-8
            PubChem: 10210
            ChEBI: 4474
            NIKKAJI: J10.888J
ATOM        18
            1   C1z C    28.8400  -16.0300
            2   C8y C    27.6500  -15.3300
            3   C1y C    30.0300  -15.3300
            4   C1x C    30.0300  -16.7300
            5   C1a C    28.8400  -17.4300
            6   C8y C    27.6500  -13.9300
            7   C8x C    26.4600  -16.0300
            8   C1y C    30.0300  -13.9300
            9   C1x C    31.3600  -16.7300
            10  C1x C    28.8400  -13.2300
            11  C8x C    26.4600  -13.2300
            12  C8y C    25.2000  -15.3300
            13  C1x C    31.2200  -13.2300
            14  C1x C    32.4100  -15.7500
            15  C8x C    25.2000  -13.9300
            16  O1a O    24.0100  -16.0300
            17  C1x C    32.4100  -13.9300
            18  N1a N    31.2453  -16.0251
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17    8  10 1
            18   12  15 2
            19   14  17 1
            20    3  18 1 #Up
///
ENTRY       C08011            Obsolete  Compound
NAME        Transferred to D00839
///
ENTRY       C08012                      Compound
NAME        Levomethadyl acetate;
            LAAM
FORMULA     C23H31NO2
MASS        353.2355
REMARK      Same as: D04716
REACTION    R08341
PATHWAY     ko00982  Drug metabolism - cytochrome P450
ENZYME      1.14.14.1
DBLINKS     CAS: 1477-40-3
            PubChem: 10212
            ChEBI: 6441
            NIKKAJI: J41.405K
ATOM        26
            1   C8x C    21.8383  -21.8142
            2   C8x C    21.8383  -23.1473
            3   C8x C    23.0311  -23.8490
            4   C8x C    24.2239  -23.1473
            5   C8y C    24.2239  -21.8142
            6   C8x C    23.0311  -21.1125
            7   C8x C    26.6095  -23.1473
            8   C8y C    26.6095  -21.8142
            9   C1d C    25.4167  -21.1125
            10  C8x C    27.7321  -23.8490
            11  C8x C    28.9249  -23.1473
            12  C8x C    28.9249  -21.8142
            13  C8x C    27.7321  -21.1125
            14  C1b C    25.4167  -19.7092
            15  C1c C    26.6095  -19.0778
            16  C1c C    23.3819  -19.9899
            17  C1a C    27.7321  -19.7092
            18  N1c N    26.6095  -17.6745
            19  C1a C    27.7321  -16.9728
            20  C1a C    25.3465  -16.9728
            21  O7a O    23.3819  -18.6568
            22  C1b C    22.1891  -20.6916
            23  C1a C    21.0665  -19.9899
            24  C7a C    22.1891  -17.9551
            25  C1a C    20.9963  -18.6568
            26  O6a O    22.1891  -16.5518
BOND        27
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17    9  16 1
            18   15  17 1
            19   15  18 1 #Up
            20   18  19 1
            21   18  20 1
            22   16  21 1 #Down
            23   16  22 1
            24   22  23 1
            25   21  24 1
            26   24  25 1
            27   24  26 2
///
ENTRY       C08013            Obsolete  Compound
NAME        Transferred to D00840
///
ENTRY       C08014                      Compound
NAME        Levorphanol
FORMULA     C17H23NO
MASS        257.178
REMARK      Same as: D08123
DBLINKS     CAS: 77-07-6
            PubChem: 10214
            NIKKAJI: J86.103K
ATOM        19
            1   C1z C    24.4602  -19.7625
            2   C1y C    25.6370  -20.4324
            3   C8y C    24.4543  -18.3992
            4   C1x C    25.6312  -19.0750
            5   C1x C    23.2892  -20.4440
            6   C1y C    26.8080  -19.7508
            7   C1x C    25.6429  -21.7840
            8   C8y C    25.6312  -17.7233
            9   C8x C    23.2716  -17.7233
            10  C1x C    27.9675  -19.0691
            11  C1x C    23.3008  -21.7957
            12  C1x C    26.8080  -18.3932
            13  N1y N    27.9733  -20.4266
            14  C1x C    24.4776  -22.4715
            15  C8x C    25.6312  -16.3658
            16  C8y C    23.2716  -16.3658
            17  C1a C    29.3366  -20.4266
            18  C8x C    24.4543  -15.6783
            19  O1a O    22.0889  -15.6783
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1
            15    9  16 2
            16   13  17 1
            17   15  18 2
            18   16  19 1
            19    8  12 1
            20   10  13 1
            21   11  14 1
            22   16  18 1
///
ENTRY       C08015            Obsolete  Compound
NAME        Transferred to D00841
///
ENTRY       C08017            Obsolete  Compound
NAME        Transferred to D00843
///
ENTRY       C08018                      Compound
NAME        Oxycodone
FORMULA     C18H21NO4
MASS        315.1471
REMARK      Same as: D05312
DBLINKS     CAS: 76-42-6
            PubChem: 10218
            ChEBI: 7852
            NIKKAJI: J9.316E
ATOM        23
            1   C1z C    24.4381  -17.6672
            2   C8y C    24.4321  -16.3168
            3   C1z C    25.6030  -18.3338
            4   C1y C    23.2847  -18.3454
            5   C8y C    23.2672  -15.6445
            6   C8y C    25.5972  -15.6445
            7   C1y C    26.7623  -17.6499
            8   C1x C    25.6087  -19.6668
            9   O1a O    26.7623  -19.2729
            10  O2x O    22.5833  -17.0126
            11  C5x C    23.2905  -19.6784
            12  C8y C    23.2672  -14.2999
            13  C1x C    26.7623  -16.3109
            14  C8x C    25.5972  -14.2999
            15  N1y N    27.9213  -18.3221
            16  C1x C    24.4554  -20.3450
            17  O5x O    22.1139  -20.3391
            18  C8x C    24.4321  -13.6277
            19  O2a O    22.0966  -13.6277
            20  C1a C    29.2659  -18.3221
            21  C1x C    27.9213  -16.9998
            22  C1x C    25.6435  -17.0412
            23  C1a C    20.8657  -14.3423
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20    5  10 1
            21    7  13 1
            22   11  16 1
            23   14  18 2
            24   15  21 1
            25    1  22 1 #Up
            26   22  21 1
            27   19  23 1
///
ENTRY       C08019                      Compound
NAME        Oxymorphone
FORMULA     C17H19NO4
MASS        301.1314
REMARK      Same as: D08323
DBLINKS     CAS: 76-41-5
            PubChem: 10219
            NIKKAJI: J4.174B
ATOM        22
            1   C1z C    23.5917  -17.6850
            2   C8y C    23.5857  -16.3337
            3   C1z C    24.7573  -18.3521
            4   C1y C    22.4376  -18.3637
            5   C8y C    22.4201  -15.6610
            6   C8y C    24.7515  -15.6610
            7   C1y C    25.9174  -17.6677
            8   C1x C    24.7630  -19.6859
            9   O1a O    25.9174  -19.2917
            10  O2x O    21.7357  -17.0300
            11  C5x C    22.4433  -19.6975
            12  C8y C    22.4201  -14.3156
            13  C1x C    25.9174  -16.3278
            14  C8x C    24.7515  -14.3156
            15  N1y N    27.0771  -18.3403
            16  C1x C    23.6090  -20.3645
            17  O5x O    21.2660  -20.3586
            18  C8x C    23.5857  -13.6429
            19  O1a O    21.2486  -13.6429
            20  C1a C    28.4226  -18.3403
            21  C1x C    27.0771  -17.0172
            22  C1x C    24.7979  -16.9886
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20    5  10 1
            21    7  13 1
            22   11  16 1
            23   14  18 2
            24    1  22 1 #Up
            25   22  21 1
            26   15  21 1 #Up
///
ENTRY       C08020            Obsolete  Compound
NAME        Transferred to D00844
///
ENTRY       C08021                      Compound
NAME        Remifentanil
FORMULA     C20H28N2O5
MASS        376.1998
REMARK      Same as: D08473
DBLINKS     CAS: 132875-61-7
            PubChem: 10221
            NIKKAJI: J423.836B
ATOM        27
            1   C8x C    17.0100  -27.4400
            2   C8x C    17.0100  -28.8400
            3   C8x C    18.2000  -29.5400
            4   C8x C    19.4600  -28.8400
            5   C8y C    19.4600  -27.4400
            6   C8x C    18.2000  -26.6700
            7   N1c N    20.7200  -26.6700
            8   C1z C    21.9800  -27.4400
            9   C1x C    21.9800  -28.8400
            10  C1x C    23.1700  -29.5400
            11  N1y N    24.4300  -28.8400
            12  C1x C    24.4300  -27.4400
            13  C1x C    23.1700  -26.6700
            14  C1b C    25.6900  -29.5400
            15  C1b C    26.8800  -28.8400
            16  C7a C    28.1400  -29.5400
            17  C5a C    20.7200  -25.2700
            18  O5a O    19.4600  -24.5700
            19  C1b C    21.9800  -24.5700
            20  C1a C    23.1700  -25.2700
            21  C7a C    21.3500  -28.2100
            22  O7a O    29.3300  -28.8400
            23  C1a C    30.5200  -29.5400
            24  O6a O    28.0700  -30.9400
            25  O7a O    21.3500  -29.6100
            26  O6a O    20.1600  -27.8600
            27  C1a C    20.0900  -30.3100
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18    7  17 1
            19   17  18 2
            20   17  19 1
            21   19  20 1
            22    8  21 1
            23   16  22 1
            24   22  23 1
            25   16  24 2
            26   21  25 1
            27   21  26 2
            28   25  27 1
///
ENTRY       C08022                      Compound
NAME        Sufentanil
FORMULA     C22H30N2O2S
MASS        386.2028
REMARK      Same as: D05938
DBLINKS     CAS: 56030-54-7
            PubChem: 10222
            NIKKAJI: J11.105H
ATOM        27
            1   C8x C    17.1630  -27.3907
            2   C8x C    17.1630  -28.7918
            3   C8x C    18.3539  -29.4923
            4   C8x C    19.6148  -28.7918
            5   C8y C    19.6148  -27.3907
            6   C8x C    18.3539  -26.6902
            7   N1c N    20.8057  -26.6902
            8   C1z C    22.0667  -27.3907
            9   C1x C    22.0667  -28.7918
            10  C1x C    23.2576  -29.4923
            11  N1y N    24.4485  -28.7918
            12  C1x C    24.4485  -27.3907
            13  C1x C    23.2576  -26.6902
            14  C1b C    25.7094  -29.4923
            15  C1b C    26.9003  -28.7918
            16  C8y C    28.0912  -29.4923
            17  C8x C    28.4415  -30.8233
            18  C8x C    29.8426  -30.8934
            19  C8x C    30.3329  -29.5624
            20  S2x S    29.2121  -28.7217
            21  C5a C    20.8057  -25.2891
            22  O5a O    19.6148  -24.5886
            23  C1b C    22.0667  -24.5886
            24  C1a C    23.2576  -25.2891
            25  C1b C    20.8057  -28.0912
            26  O2a O    20.8057  -29.4923
            27  C1a C    19.6148  -30.1928
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   16  20 1
            23    7  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 1
            27    8  25 1
            28   25  26 1
            29   26  27 1
///
ENTRY       C08023            Obsolete  Compound
NAME        Transferred to D00845
///
ENTRY       C08024                      Compound
NAME        Hydrocodone;
            Dihydrocodeinone
FORMULA     C18H21NO3
MASS        299.1521
REMARK      Same as: D08045
DBLINKS     CAS: 125-29-1
            PubChem: 10224
            ChEBI: 5779
            NIKKAJI: J5.369D
ATOM        22
            1   C1z C    30.5900  -16.2400
            2   C8y C    30.5900  -14.9100
            3   C1y C    31.7800  -16.9400
            4   C1y C    29.4700  -16.8700
            5   C1x C    31.7800  -15.6100
            6   C8y C    29.4700  -14.2800
            7   C8y C    31.7800  -14.2800
            8   C1y C    32.9000  -16.2400
            9   C1x C    31.7800  -18.2000
            10  O2x O    28.2100  -15.5400
            11  C5x C    29.4700  -18.2000
            12  C1x C    34.0200  -15.6100
            13  C8y C    29.4700  -12.9500
            14  C1x C    32.9000  -14.9800
            15  C8x C    31.7800  -12.9500
            16  N1y N    34.0200  -16.9400
            17  C1x C    30.5900  -18.9000
            18  O5x O    28.4200  -18.9000
            19  C8x C    30.6600  -12.3200
            20  O2a O    28.4200  -12.3200
            21  C1a C    27.2300  -12.9500
            22  C1a C    35.4200  -16.9400
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20   20  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1
            26   16  22 1
///
ENTRY       C08025            Obsolete  Compound
NAME        Transferred to D00846
///
ENTRY       C08026                      Compound
NAME        Oxycodone hydrochloride
FORMULA     C18H21NO4. HCl
MASS        351.1237
REMARK      Same as: D00847
DBLINKS     CAS: 124-90-3
            PubChem: 10226
            ChEBI: 7859
            NIKKAJI: J281.239H
ATOM        24
            1   C1z C    24.3197  -17.6828
            2   C8y C    24.3137  -16.3313
            3   C1z C    25.4857  -18.3500
            4   C1y C    23.1653  -18.3617
            5   C8y C    23.1478  -15.6584
            6   C8y C    25.4799  -15.6584
            7   C1y C    26.6460  -17.6655
            8   C1x C    25.4914  -19.6842
            9   O1a O    26.6460  -19.2900
            10  O2x O    22.4633  -17.0277
            11  C5x C    23.1711  -19.6958
            12  C8y C    23.1478  -14.3126
            13  C1x C    26.6460  -16.3253
            14  C8x C    25.4799  -14.3126
            15  N1y N    27.8060  -18.3383
            16  C1x C    24.3371  -20.3630
            17  O5x O    21.9935  -20.3571
            18  C8x C    24.3137  -13.6398
            19  O2a O    21.9762  -13.6398
            20  C1a C    29.1518  -18.3383
            21  C1x C    27.8060  -17.0149
            22  C1x C    25.5262  -16.9863
            23  C1a C    20.7442  -14.3550
            24  X   Cl   29.4962  -14.9232
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20    5  10 1
            21    7  13 1
            22   11  16 1
            23   14  18 2
            24   15  21 1
            25    1  22 1 #Up
            26   22  21 1
            27   19  23 1
///
ENTRY       C08027                      Compound
NAME        Nalmefene
FORMULA     C21H25NO3
MASS        339.1834
REMARK      Same as: D05111
DBLINKS     CAS: 55096-26-9
            PubChem: 10227
            NIKKAJI: J23.288B
ATOM        25
            1   C1z C    29.4000  -17.5000
            2   C8y C    29.4000  -16.1700
            3   C1z C    30.5900  -18.2000
            4   C1y C    28.2800  -18.1300
            5   C1x C    30.5900  -16.8700
            6   C8y C    28.2800  -15.5400
            7   C8y C    30.5900  -15.5400
            8   C1y C    31.7100  -17.5000
            9   C1x C    30.5900  -19.4600
            10  O2x O    27.0200  -16.8000
            11  C2y C    28.2800  -19.4600
            12  C1x C    32.8300  -16.8700
            13  C8y C    28.2800  -14.2100
            14  C1x C    31.7100  -16.2400
            15  C8x C    30.5900  -14.2100
            16  N1y N    32.8300  -18.2000
            17  C1x C    29.4000  -20.1600
            18  C2a C    27.2300  -20.1600
            19  C8x C    29.4700  -13.5800
            20  O1a O    27.2300  -13.5800
            21  O1a O    31.8500  -19.1100
            22  C1b C    34.2300  -18.2000
            23  C1y C    34.9300  -19.3900
            24  C1x C    34.9300  -20.7900
            25  C1x C    36.1200  -20.0900
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25    3  21 1 #Up
            26   16  22 1
            27   22  23 1
            28   23  24 1
            29   23  25 1
            30   24  25 1
///
ENTRY       C08028            Obsolete  Compound
NAME        Transferred to D00848
///
ENTRY       C08029                      Compound
NAME        Methacycline hydrochloride
FORMULA     C22H22N2O8. HCl
MASS        478.1143
REMARK      Same as: D00849
DBLINKS     CAS: 3963-95-9
            PubChem: 10229
            NIKKAJI: J219.963G
ATOM        33
            1   X   Cl   39.4192  -17.3941
            2   C8x C    24.7508  -17.1951
            3   C8x C    24.7508  -18.5702
            4   C8y C    25.9196  -19.2578
            5   C8y C    27.1572  -18.5702
            6   C8y C    27.1572  -17.1951
            7   C8x C    25.9196  -16.5076
            8   C5x C    28.3260  -19.2578
            9   C2y C    29.4949  -18.5702
            10  C1y C    29.4949  -17.1951
            11  C2y C    28.3260  -16.5076
            12  C2y C    30.7325  -19.2578
            13  C1z C    31.9013  -18.5702
            14  C1y C    31.9013  -17.1951
            15  C1y C    30.7325  -16.5076
            16  C5x C    33.0702  -19.2578
            17  C2y C    34.3078  -18.5702
            18  C2y C    34.3078  -17.1951
            19  C1y C    33.0702  -16.5076
            20  C2a C    28.3260  -15.1324
            21  O5x O    28.3260  -20.6329
            22  O5x O    33.0702  -20.6329
            23  O1a O    25.9196  -20.6329
            24  O1a O    30.7325  -20.6329
            25  C5a C    35.4766  -19.2578
            26  N1a N    36.6455  -18.5702
            27  O5a O    35.4766  -20.6329
            28  O1a O    35.4766  -16.5076
            29  O1a O    30.7325  -14.9262
            30  N1c N    33.0702  -14.3761
            31  O1a O    31.9013  -19.9453
            32  C1a C    34.2390  -13.6886
            33  C1a C    31.9013  -13.6886
BOND        35
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 1
            22   11  20 2
            23    8  21 2
            24   16  22 2
            25    4  23 1
            26   12  24 1
            27   17  25 1
            28   25  26 1
            29   25  27 2
            30   18  28 1
            31   15  29 1 #Down
            32   19  30 1 #Down
            33   13  31 1 #Down
            34   30  32 1
            35   30  33 1
///
ENTRY       C08030            Obsolete  Compound
NAME        Transferred to D00850
///
ENTRY       C08031                      Compound
NAME        Erythromycin estolate;
            Erythromycin estorate
FORMULA     C40H71NO14. C12H26O4S
MASS        1055.6426
REMARK      Same as: D00851
DBLINKS     CAS: 3521-62-8
            PubChem: 10231
            ChEBI: 4846
            LIPIDMAPS: LMPK04000015
            NIKKAJI: J383.158B
ATOM        72
            1   C1y C    24.3083  -12.0735
            2   C1y C    24.3083  -13.3627
            3   C1y C    25.4271  -11.4289
            4   O7a O    23.2116  -11.4289
            5   O2a O    23.2116  -13.9999
            6   O2x O    25.4271  -14.0221
            7   C1x C    26.5384  -12.0735
            8   N1c N    25.4123  -10.1545
            9   C7a C    22.5670  -10.3324
            10  C1y C    18.4624  -14.4666
            11  C1y C    26.5384  -13.3627
            12  C1a C    26.5162   -9.5174
            13  C1a C    25.0715   -8.9098
            14  C1b C    21.3075  -10.3324
            15  O6a O    23.2116   -9.2357
            16  C1y C    17.3584  -15.1039
            17  C1z C    18.4624  -13.1923
            18  C1a C    27.6423  -13.9999
            19  C1a C    20.6777   -9.2432
            20  C1y C    17.3584  -16.3856
            21  C1a C    16.4472  -14.1852
            22  C1x C    17.3584  -12.5477
            23  C1a C    19.6923  -12.8588
            24  O1a O    18.6551  -11.9031
            25  O2a O    18.2475  -18.5566
            26  C1y C    16.2620  -17.0229
            27  C1y C    17.3584  -11.2733
            28  C1y C    19.9886  -19.6309
            29  C7x C    15.1432  -16.3856
            30  C1a C    16.2620  -18.2973
            31  C5x C    16.2620  -10.6362
            32  C1a C    18.4624  -10.6362
            33  C1x C    20.3221  -18.3787
            34  O2x O    20.8777  -20.5495
            35  O7x O    15.1432  -15.1039
            36  O6a O    14.0465  -17.0229
            37  C1y C    15.1432  -11.2733
            38  O5x O    16.2620   -9.3470
            39  C1z C    21.5520  -18.0452
            40  C1y C    22.1373  -20.2162
            41  C1y C    14.0465  -14.4666
            42  C1y C    15.1432  -12.5477
            43  C1a C    14.0465  -10.6362
            44  C1y C    22.4634  -18.9567
            45  O2a O    21.0260  -16.7709
            46  C1a C    22.4411  -17.1488
            47  C1a C    23.0412  -21.1127
            48  C1z C    14.0465  -13.1923
            49  C1b C    12.9277  -15.0964
            50  O1a O    16.2545  -13.1850
            51  O1a O    23.7006  -18.6232
            52  C1a C    22.0189  -15.3040
            53  C1a C    12.5276  -13.7479
            54  O1a O    12.4683  -12.1697
            55  C1a C    12.5944  -16.3263
            56  C1b C    33.9994  -22.7205
            57  C1b C    32.7843  -22.0241
            58  C1b C    35.2146  -22.0166
            59  C1b C    31.5692  -22.7278
            60  O2a O    36.4149  -22.7130
            61  C1b C    30.3466  -22.0314
            62  S4a S    37.6373  -22.0093
            63  C1b C    29.1391  -22.7353
            64  O1d O    38.8450  -22.7057
            65  O1d O    38.6302  -21.0089
            66  O1d O    36.4149  -21.3127
            67  C1b C    27.9165  -22.0389
            68  C1b C    26.7088  -22.7426
            69  C1b C    25.5012  -22.0462
            70  C1b C    24.2859  -22.7501
            71  C1b C    23.0709  -22.0611
            72  C1a C    21.8633  -22.7575
BOND        73
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9    10   5 1 #Down
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   10  17 1
            17   11  18 1 #Up
            18   14  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 1
            22   17  23 1 #Down
            23   17  24 1 #Up
            24   20  25 1 #Down
            25   20  26 1
            26   22  27 1
            27   28  25 1 #Up
            28   26  29 1
            29   26  30 1 #Up
            30   27  31 1
            31   27  32 1 #Down
            32   28  33 1
            33   28  34 1
            34   29  35 1
            35   29  36 2
            36   31  37 1
            37   31  38 2
            38   33  39 1
            39   34  40 1
            40   35  41 1
            41   37  42 1
            42   37  43 1 #Up
            43   39  44 1
            44   39  45 1 #Up
            45   39  46 1
            46   40  47 1 #Down
            47   41  48 1
            48   41  49 1 #Down
            49   42  50 1 #Up
            50   44  51 1 #Up
            51   45  52 1
            52   48  53 1 #Down
            53   48  54 1 #Up
            54   49  55 1
            55    7  11 1
            56   40  44 1
            57   42  48 1
            58   56  57 1
            59   56  58 1
            60   57  59 1
            61   58  60 1
            62   59  61 1
            63   60  62 1
            64   61  63 1
            65   62  64 1
            66   62  65 2
            67   62  66 2
            68   63  67 1
            69   67  68 1
            70   68  69 1
            71   69  70 1
            72   70  71 1
            73   71  72 1
///
ENTRY       C08032                      Compound
NAME        Quinupristin
FORMULA     C53H67N9O10S
MASS        1021.4732
REMARK      Same as: D00852
DBLINKS     CAS: 120138-50-3
            PubChem: 10232
            NIKKAJI: J492.986A
ATOM        73
            1   N1y N    30.2681  -16.9221
            2   C1y C    30.2681  -18.2213
            3   C5x C    31.4989  -16.2383
            4   C1x C    29.1056  -16.2383
            5   C5x C    31.4305  -18.9051
            6   C1x C    29.1056  -18.9051
            7   C1y C    27.9432  -16.9221
            8   N1x N    32.6614  -18.2213
            9   O5x O    31.4305  -20.2727
            10  C5x C    27.9432  -18.2213
            11  C1b C    26.7807  -16.2383
            12  C1y C    33.8238  -18.9051
            13  O5x O    26.7807  -18.9051
            14  S2a S    25.6183  -16.9221
            15  C8y C    33.8238  -20.2727
            16  C7x C    34.9863  -18.2213
            17  C1y C    24.4558  -16.2383
            18  C8x C    32.6614  -20.9565
            19  C8x C    34.9863  -20.9565
            20  O7x O    36.1488  -18.9051
            21  O6a O    34.9863  -16.8537
            22  C1y C    23.2933  -16.9221
            23  C1x C    24.4558  -14.8707
            24  C8x C    32.6614  -22.3241
            25  C8x C    34.9863  -22.2557
            26  C1y C    37.3112  -18.2213
            27  C1x C    22.6095  -15.7596
            28  C1x C    22.1309  -16.2383
            29  N1y N    23.2933  -14.1869
            30  C8x C    33.8238  -22.9395
            31  C1y C    38.4737  -18.9051
            32  C1x C    23.9771  -15.3493
            33  C1x C    22.1309  -14.8707
            34  N1b N    38.5421  -21.5035
            35  C5a C    39.7046  -22.1873
            36  C8y C    39.7046  -23.4865
            37  O5a O    40.8671  -21.5035
            38  C8y C    40.8671  -24.1703
            39  N5x N    38.5421  -24.1703
            40  C8x C    40.8671  -25.5379
            41  O1a O    42.0295  -23.4865
            42  C8x C    38.5421  -25.5379
            43  C8x C    39.7046  -26.2217
            44  C1y C    31.4989  -14.8707
            45  O5x O    32.6614  -16.9221
            46  N1y N    32.6614  -14.1185
            47  C1b C    30.2681  -14.2552
            48  C8y C    30.2681  -12.8876
            49  C8x C    31.4305  -12.1355
            50  C8x C    31.4305  -10.7679
            51  C8y C    30.1997  -10.1524
            52  C8x C    29.0373  -10.8362
            53  C8x C    29.0373  -12.2038
            54  N1c N    30.1997   -8.7848
            55  C1a C    31.4305   -8.1693
            56  C1a C    29.0373   -8.0326
            57  C5x C    33.8238  -14.8023
            58  C1a C    32.6614  -12.7509
            59  O5x O    33.8238  -16.1699
            60  C5x C    39.6362  -18.2213
            61  N1x N    39.6362  -16.8537
            62  O5x O    40.7987  -18.9051
            63  C1a C    37.3112  -20.1359
            64  C1y C    38.4737  -16.1699
            65  C5x C    38.4737  -14.8023
            66  C1b C    37.2428  -16.8537
            67  C1a C    36.2171  -15.7596
            68  O5x O    39.6362  -14.1185
            69  N1y N    36.9009  -13.5031
            70  C1y C    35.5333  -13.5031
            71  C1x C    37.3112  -12.2038
            72  C1x C    36.2171  -11.3833
            73  C1x C    35.1231  -12.2038
BOND        80
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1 #Down
            15   12  16 1
            16   17  14 1 #Up
            17   15  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 2
            21   17  22 1
            22   17  23 1
            23   18  24 1
            24   19  25 2
            25   20  26 1
            26   22  27 1
            27   22  28 1
            28   23  29 1
            29   24  30 2
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   31  34 1 #Up
            34   34  35 1
            35   35  36 1
            36   35  37 2
            37   36  38 1
            38   36  39 2
            39   38  40 2
            40   38  41 1
            41   39  42 1
            42   40  43 1
            43    7  10 1
            44   25  30 1
            45   29  32 1
            46   29  33 1
            47   42  43 2
            48    3  44 1
            49    3  45 2
            50   44  46 1
            51   44  47 1 #Down
            52   47  48 1
            53   48  49 2
            54   49  50 1
            55   50  51 2
            56   51  52 1
            57   52  53 2
            58   48  53 1
            59   51  54 1
            60   54  55 1
            61   54  56 1
            62   46  57 1
            63   46  58 1
            64   57  59 2
            65   31  60 1
            66   60  61 1
            67   60  62 2
            68   26  63 1 #Down
            69   61  64 1
            70   64  65 1
            71   64  66 1 #Down
            72   66  67 1
            73   65  68 2
            74   70  69 1
            75   69  71 1
            76   71  72 1
            77   72  73 1
            78   70  73 1
            79   57  70 1
            80   69  65 1
///
ENTRY       C08033                      Compound
NAME        Dalfopristin
FORMULA     C34H50N4O9S
MASS        690.3299
REMARK      Same as: D00853
DBLINKS     CAS: 112362-50-2
            PubChem: 10233
            PDB-CCD: DOL
            NIKKAJI: J492.987J
ATOM        48
            1   C1y C    22.9028  -15.1249
            2   N1y N    24.2949  -15.1309
            3   C1y C    22.5359  -16.4702
            4   C7a C    21.6914  -14.4318
            5   C5a C    25.5005  -14.3504
            6   C1x C    24.7899  -16.3596
            7   C1x C    23.7066  -17.2390
            8   S4a S    21.3187  -17.1691
            9   O7a O    20.4801  -15.1249
            10  O6a O    21.6857  -13.0282
            11  C8y C    26.7061  -15.0609
            12  O5a O    25.4946  -12.9526
            13  C1b C    21.3187  -18.5612
            14  O3c O    20.1014  -17.8564
            15  O3c O    21.3829  -15.7655
            16  C1c C    19.2802  -14.4318
            17  N5x N    27.8709  -14.2979
            18  C8x C    27.0613  -16.4762
            19  C1b C    20.1073  -19.2484
            20  C1c C    19.2802  -13.0341
            21  C1c C    18.0688  -15.1190
            22  C8y C    28.9485  -15.1772
            23  O2x O    28.4534  -16.4761
            24  N1c N    20.1073  -20.6461
            25  C2b C    20.4801  -12.3410
            26  C1a C    18.2784  -12.0381
            27  C1a C    18.0629  -16.5227
            28  C1a C    16.8516  -14.4201
            29  C1b C    30.4277  -14.6124
            30  C1b C    18.8958  -21.3450
            31  C1b C    21.3246  -21.3276
            32  C2b C    20.4801  -10.9490
            33  C5a C    30.7831  -13.2611
            34  C1a C    17.6902  -20.6461
            35  C1a C    22.5302  -20.6230
            36  C5a C    21.6914  -10.2501
            37  C1b C    29.7987  -12.2710
            38  O5a O    32.1343  -12.8884
            39  N1b N    22.9028  -10.9374
            40  O5a O    21.6857   -8.8464
            41  C1c C    30.1598  -10.9198
            42  C1b C    24.1143  -10.2442
            43  C2b C    28.9485  -10.2268
            44  O1a O    31.4528  -10.3841
            45  C2b C    25.3257  -10.9315
            46  C2c C    27.7428  -10.9257
            47  C2b C    26.5313  -10.2385
            48  C1a C    27.7369  -12.3236
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    8  13 1
            13    8  14 2
            14    8  15 2
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   13  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   21  27 1
            27   21  28 1
            28   22  29 1
            29   24  30 1
            30   24  31 1
            31   25  32 2
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   33  38 2
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41   39  42 1
            42   41  43 1
            43   41  44 1 #Up
            44   42  45 1
            45   43  46 2
            46   45  47 2
            47   46  48 1
            48    6   7 1
            49   22  23 1
            50   46  47 1
///
ENTRY       C08034                      Compound
NAME        Quinupristin-dalfopristin
FORMULA     C53H67N9O10S. C34H50N4O9S
MASS        1711.803
REMARK      Same as: D00854
DBLINKS     CAS: 126602-89-9
            PubChem: 10234
            NIKKAJI: J508.358C
ATOM        121
            1   C1y C    40.5311  -14.7670
            2   N1y N    41.9225  -14.7730
            3   C1y C    40.1644  -16.1115
            4   C7a C    39.3204  -14.0742
            5   C5a C    43.1274  -13.9929
            6   C1x C    42.4172  -16.0010
            7   C1x C    41.3345  -16.8800
            8   S4a S    38.9479  -16.8102
            9   O7a O    38.1097  -14.7670
            10  O6a O    39.3147  -12.6714
            11  C8y C    44.3324  -14.7030
            12  O5a O    43.1216  -12.5958
            13  C1b C    38.9479  -18.2015
            14  O3c O    37.7312  -17.4971
            15  O3c O    38.9420  -15.4072
            16  C1c C    36.9105  -14.0742
            17  N5x N    45.4966  -13.9404
            18  C8x C    44.6874  -16.1175
            19  C1b C    37.7371  -18.8884
            20  C1c C    36.9105  -12.6773
            21  C1c C    35.6996  -14.7611
            22  C8y C    46.5737  -14.8192
            23  O2x O    46.0789  -16.1174
            24  N1c N    37.7371  -20.2853
            25  C2b C    38.1097  -11.9845
            26  C1a C    35.9091  -11.6818
            27  C1a C    35.6937  -16.1640
            28  C1a C    34.4830  -14.0625
            29  C1b C    48.0521  -14.2547
            30  C1b C    36.5262  -20.9839
            31  C1b C    38.9538  -20.9665
            32  C2b C    38.1097  -10.5933
            33  C5a C    48.4073  -12.9042
            34  C1a C    35.3212  -20.2853
            35  C1a C    40.1587  -20.2622
            36  C5a C    39.3204   -9.8948
            37  C1b C    47.4235  -11.9146
            38  O5a O    49.7578  -12.5317
            39  N1b N    40.5311  -10.5817
            40  O5a O    39.3147   -8.4918
            41  C1c C    47.7844  -10.5641
            42  C1b C    41.7420   -9.8889
            43  C2b C    46.5737   -9.8715
            44  O1a O    49.0767  -10.0287
            45  C2b C    42.9527  -10.5758
            46  C2c C    45.3686  -10.5700
            47  C2b C    44.1577   -9.8832
            48  C1a C    45.3627  -11.9672
            49  N1y N    22.5683  -16.9222
            50  C1y C    22.5683  -18.2214
            51  C5x C    23.7991  -16.2383
            52  C1x C    21.4058  -16.2383
            53  C5x C    23.7307  -18.9052
            54  C1x C    21.4058  -18.9052
            55  C1y C    20.2434  -16.9222
            56  N1x N    24.9616  -18.2214
            57  O5x O    23.7307  -20.2728
            58  C5x C    20.2434  -18.2214
            59  C1b C    19.0808  -16.2383
            60  C1y C    26.1240  -18.9052
            61  O5x O    19.0808  -18.9052
            62  S2a S    17.9184  -16.9222
            63  C8y C    26.1240  -20.2728
            64  C7x C    27.2865  -18.2214
            65  C1y C    16.7559  -16.2383
            66  C8x C    24.9616  -20.9566
            67  C8x C    27.2865  -20.9566
            68  O7x O    28.4491  -18.9052
            69  O6a O    27.2865  -16.8538
            70  C1y C    15.5934  -16.9222
            71  C1x C    16.7559  -14.8707
            72  C8x C    24.9616  -22.3242
            73  C8x C    27.2865  -22.2558
            74  C1y C    29.6115  -18.2214
            75  C1x C    14.9096  -15.7596
            76  C1x C    14.4310  -16.2383
            77  N1y N    15.5934  -14.1869
            78  C8x C    26.1240  -22.9396
            79  C1y C    30.7740  -18.9052
            80  C1x C    16.2772  -15.3493
            81  C1x C    14.4310  -14.8707
            82  N1b N    30.8424  -21.5036
            83  C5a C    32.0048  -22.1874
            84  C8y C    32.0048  -23.4866
            85  O5a O    33.1673  -21.5036
            86  C8y C    33.1673  -24.1704
            87  N5x N    30.8424  -24.1704
            88  C8x C    33.1673  -25.5381
            89  O1a O    34.3297  -23.4866
            90  C8x C    30.8424  -25.5381
            91  C8x C    32.0048  -26.2219
            92  C1y C    23.7991  -14.8707
            93  O5x O    24.9616  -16.9222
            94  N1y N    24.9616  -14.1185
            95  C1b C    22.5683  -14.2552
            96  C8y C    22.5683  -12.8876
            97  C8x C    23.7307  -12.1355
            98  C8x C    23.7307  -10.7679
            99  C8y C    22.4999  -10.1524
            100 C8x C    21.3375  -10.8362
            101 C8x C    21.3375  -12.2038
            102 N1c N    22.4999   -8.7848
            103 C1a C    23.7307   -8.1694
            104 C1a C    21.3375   -8.0327
            105 C5x C    26.1240  -14.8023
            106 C1a C    24.9616  -12.7509
            107 O5x O    26.1240  -16.1699
            108 C5x C    31.9364  -18.2214
            109 N1x N    31.9364  -16.8538
            110 O5x O    33.0989  -18.9052
            111 C1a C    29.6115  -20.1360
            112 C1y C    30.7740  -16.1699
            113 C5x C    30.7740  -14.8023
            114 C1b C    29.5431  -16.8538
            115 C1a C    28.5174  -15.7596
            116 O5x O    31.9364  -14.1185
            117 N1y N    29.2012  -13.5031
            118 C1y C    27.8335  -13.5031
            119 C1x C    29.6115  -12.2038
            120 C1x C    28.5174  -11.3833
            121 C1x C    27.4233  -12.2038
BOND        130
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 2
            12    8  13 1
            13    8  14 2
            14    8  15 2
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   13  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   21  27 1
            27   21  28 1
            28   22  29 1
            29   24  30 1
            30   24  31 1
            31   25  32 2
            32   29  33 1
            33   30  34 1
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   33  38 2
            38   36  39 1
            39   36  40 2
            40   37  41 1
            41   39  42 1
            42   41  43 1
            43   41  44 1 #Up
            44   42  45 1
            45   43  46 2
            46   45  47 2
            47   46  48 1
            48    6   7 1
            49   22  23 1
            50   46  47 1
            51   49  50 1
            52   49  51 1
            53   49  52 1
            54   50  53 1
            55   50  54 1
            56   52  55 1
            57   53  56 1
            58   53  57 2
            59   54  58 1
            60   55  59 1
            61   56  60 1
            62   58  61 2
            63   59  62 1
            64   60  63 1 #Down
            65   60  64 1
            66   65  62 1 #Up
            67   63  66 2
            68   63  67 1
            69   64  68 1
            70   64  69 2
            71   65  70 1
            72   65  71 1
            73   66  72 1
            74   67  73 2
            75   68  74 1
            76   70  75 1
            77   70  76 1
            78   71  77 1
            79   72  78 2
            80   74  79 1
            81   75  80 1
            82   76  81 1
            83   79  82 1 #Up
            84   82  83 1
            85   83  84 1
            86   83  85 2
            87   84  86 1
            88   84  87 2
            89   86  88 2
            90   86  89 1
            91   87  90 1
            92   88  91 1
            93   55  58 1
            94   73  78 1
            95   77  80 1
            96   77  81 1
            97   90  91 2
            98   51  92 1
            99   51  93 2
            100  92  94 1
            101  92  95 1 #Down
            102  95  96 1
            103  96  97 2
            104  97  98 1
            105  98  99 2
            106  99 100 1
            107 100 101 2
            108  96 101 1
            109  99 102 1
            110 102 103 1
            111 102 104 1
            112  94 105 1
            113  94 106 1
            114 105 107 2
            115  79 108 1
            116 108 109 1
            117 108 110 2
            118  74 111 1 #Down
            119 109 112 1
            120 112 113 1
            121 112 114 1 #Down
            122 114 115 1
            123 113 116 2
            124 118 117 1
            125 117 119 1
            126 119 120 1
            127 120 121 1
            128 118 121 1
            129 105 118 1
            130 117 113 1
///
ENTRY       C08035            Obsolete  Compound
NAME        Transferred to D00855
///
ENTRY       C08036            Obsolete  Compound
NAME        Transferred to D00856
///
ENTRY       C08037                      Compound
NAME        Benzalkonium chloride
FORMULA     C9H13NR. Cl
REMARK      Same as: D00857
COMMENT     R = C12H25 - C14H29
DBLINKS     CAS: 8001-54-5
            PubChem: 10237
            ChEBI: 3020
            NIKKAJI: J628I
ATOM        12
            1   C8y C    22.5769  -17.7693
            2   C1b C    21.3841  -18.4532
            3   C8x C    23.7694  -18.4532
            4   C8x C    22.5769  -16.3953
            5   N1d N    20.2090  -17.7693 #+
            6   C8x C    24.9505  -17.7693
            7   C8x C    23.7694  -15.7114
            8   C1a C    20.2090  -16.3953
            9   C1a C    20.2324  -19.4588
            10  R   R    19.0165  -18.4532
            11  C8x C    24.9505  -16.3953
            12  X   Cl   17.5899  -15.2963 #-
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 1
            11    7  11 2
///
ENTRY       C08038            Obsolete  Compound
NAME        Transferred to D00858
///
ENTRY       C08039                      Compound
NAME        Hexachlorophene
FORMULA     C13H6Cl6O2
MASS        403.8499
REMARK      Same as: D00859
DBLINKS     CAS: 70-30-4
            PubChem: 10239
            PDB-CCD: H3P
            NIKKAJI: J1.935F
ATOM        21
            1   C8y C    33.1052  -14.9500
            2   C8y C    33.1052  -16.2996
            3   C8y C    34.2739  -16.9744
            4   C8x C    35.4428  -16.2996
            5   C8y C    35.4428  -14.9500
            6   C8y C    34.2739  -14.2752
            7   C1b C    31.3292  -14.2752
            8   C8y C    29.5694  -14.9407
            9   C8y C    28.4248  -14.2799
            10  C8y C    27.2561  -14.9548
            11  C8x C    27.2562  -16.3044
            12  C8y C    28.4007  -16.9651
            13  C8y C    29.5694  -16.2903
            14  O1a O    34.2739  -12.9258
            15  X   Cl   36.6295  -14.2646
            16  X   Cl   34.2739  -18.3237
            17  X   Cl   31.9365  -16.9744
            18  O1a O    28.4247  -12.9258
            19  X   Cl   26.0691  -14.2694
            20  X   Cl   28.4009  -18.3238
            21  X   Cl   30.7624  -16.9791
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14    8  13 1
            15    6  14 1
            16    5  15 1
            17    3  16 1
            18    2  17 1
            19    9  18 1
            20   10  19 1
            21   12  20 1
            22   13  21 1
///
ENTRY       C08040                      Compound
NAME        Iodine aqueous;
            Iodine-potassium iodide complex
FORMULA     KI3
MASS        419.6771
REMARK      Same as: D00860
DBLINKS     CAS: 12298-68-9
            PubChem: 10240
            NIKKAJI: J2.765.367G
ATOM        4
            1   X   I     0.0000   -0.2069
            2   Z   K    -0.0034    0.6207
            3   X   I    -0.8276   -0.2069
            4   X   I     0.8310   -0.2034
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       C08041            Obsolete  Compound
NAME        Transferred to D00861
///
ENTRY       C08042                      Compound
NAME        Nitrofurazone;
            5-Nitro-2-furaldehyde semicarbazone
FORMULA     C6H6N4O4
MASS        198.0389
REMARK      Same as: D00862
DBLINKS     CAS: 59-87-0
            PubChem: 10242
            PDB-CCD: NFZ
            NIKKAJI: J1.921F
ATOM        14
            1   C8y C    31.4300  -17.5000
            2   C2b C    32.6200  -16.8000
            3   N2b N    33.8100  -17.5000
            4   N1b N    35.0700  -16.8000
            5   C5a C    36.2600  -17.5000
            6   N1a N    37.4500  -16.8000
            7   O5a O    36.2600  -18.8300
            8   O2x O    30.3100  -16.6600
            9   C8y C    29.1900  -17.5000
            10  C8x C    29.6800  -18.8300
            11  C8x C    31.0100  -18.8300
            12  N2b N    28.0000  -16.8000 #+
            13  O3a O    26.6700  -17.6400 #-
            14  O3a O    28.0000  -15.4700
BOND        14
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     5   7 2
            7     1   8 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11    1  11 2
            12    9  12 1
            13   12  13 1
            14   12  14 2
///
ENTRY       C08043                      Compound
NAME        Povidone-iodine;
            Polyvinylpyrrolidone-iodine complex
FORMULA     xI2. (C6H9NO)n
REMARK      Same as: D00863
DBLINKS     CAS: 25655-41-8
            PubChem: 10243
            NIKKAJI: J2.215.065K
ATOM        12
            1   X   I    36.1170  -17.1049
            2   X   I    37.4652  -17.1049
            3   C1x C    28.3500  -19.3900
            4   C1x C    29.7500  -19.3900
            5   C5x C    30.1826  -18.0585
            6   N1y N    29.0500  -17.2356
            7   C1x C    27.9174  -18.0585
            8   O5x O    31.5022  -17.6297
            9   C1b C    29.0500  -15.8200
            10  Z   *    25.3176  -15.1200
            11  C1a C    30.2624  -15.1200
            12  Z   *    33.5579  -15.8104
BOND        11
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     3   7 1
            7     5   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 1
            11   11  12 1
BRACKET     1    27.0200  -19.8800   27.0200  -14.4200
            1    32.2700  -14.4200   32.2700  -19.8800
            1  n
  ORIGINAL  1    3   4   5   6   7   8   9  11
  REPEAT    1
            2    35.3500  -18.1300   35.3500  -16.1700
            2    38.1500  -16.1700   38.1500  -18.1300
            2  x
  ORIGINAL  2    1   2
  REPEAT    2
///
ENTRY       C08044            Obsolete  Compound
NAME        Transferred to D00864
///
ENTRY       C08045            Obsolete  Compound
NAME        Transferred to D00865
///
ENTRY       C08046                      Compound
NAME        Kanamycin sulfate;
            Kanamycin monosulfate
FORMULA     C18H36N4O11. H2SO4
MASS        582.2054
REMARK      Same as: D00866
COMMENT     Source: Streptomyces kanamyceticus [TAX:1967]
DBLINKS     CAS: 25389-94-0
            PubChem: 10246
            ChEBI: 6109
            NIKKAJI: J203.663K
ATOM        38
            1   O2a O    30.3297  -15.0547
            2   C1y C    31.4689  -14.3495
            3   O2x O    32.7495  -15.0399
            4   C1y C    33.9585  -14.3345
            5   C1y C    33.9489  -12.9339
            6   C1y C    32.7300  -12.2384
            7   C1y C    31.5210  -12.9506
            8   C1b C    35.1773  -15.0231
            9   N1a N    35.1870  -16.4237
            10  O1a O    30.3001  -12.2587
            11  C1y C    30.3489  -16.4552
            12  C1y C    31.5722  -17.1430
            13  C1x C    31.5892  -18.5461
            14  C1y C    30.3866  -19.2553
            15  C1y C    29.0934  -18.5746
            16  C1y C    29.1429  -17.1777
            17  N1a N    32.7772  -16.4238
            18  N1a N    30.4040  -20.6561
            19  O1a O    27.9260  -16.4914
            20  O2a O    27.9663  -19.2884
            21  C1y C    26.7575  -19.9994
            22  C1y C    26.7664  -21.3994
            23  C1y C    25.5576  -22.1034
            24  C1y C    24.3398  -21.4147
            25  C1y C    24.3310  -20.0148
            26  O2x O    25.5399  -19.3036
            27  O1a O    27.9848  -22.0884
            28  O1a O    23.1303  -22.1191
            29  C1b C    23.1127  -19.3187
            30  N1a N    25.5664  -23.5041
            31  O1a O    21.9030  -20.0302
            32  O1a O    32.7204  -10.8376
            33  O1a O    35.1581  -12.2217
            34  O1d O    33.6199  -20.6739
            35  S4a S    35.0136  -20.6739
            36  O1d O    35.0065  -22.0676
            37  O1d O    36.4073  -20.6739
            38  O1d O    35.0065  -19.2802
BOND        39
            1    16  19 1 #Up
            2     8   9 1
            3    15  20 1 #Down
            4    11   1 1 #Down
            5    21  20 1 #Down
            6     7  10 1 #Down
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11   21  22 1
            12   22  23 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  21 1
            17    6   7 1
            18   22  27 1 #Down
            19    7   2 1
            20   24  28 1 #Down
            21   11  12 1
            22   25  29 1 #Up
            23   12  13 1
            24   23  30 1 #Up
            25   13  14 1
            26   29  31 1
            27   14  15 1
            28    6  32 1 #Up
            29   15  16 1
            30    5  33 1 #Down
            31   16  11 1
            32    2   1 1 #Down
            33   12  17 1 #Up
            34    4   8 1 #Up
            35   14  18 1 #Up
            36   34  35 1
            37   35  36 2
            38   35  37 1
            39   35  38 2
///
ENTRY       C08047            Obsolete  Compound
NAME        Transferred to D00867
///
ENTRY       C08048            Obsolete  Compound
NAME        Transferred to D00868
///
ENTRY       C08049            Obsolete  Compound
NAME        Transferred to D00869
///
ENTRY       C08050                      Compound
NAME        Sulfamethizole
FORMULA     C9H10N4O2S2
MASS        270.0245
REMARK      Same as: D00870
DBLINKS     CAS: 144-82-1
            PubChem: 10250
            ChEBI: 9331
            NIKKAJI: J4.419I
ATOM        17
            1   C8y C    24.4406  -16.8002
            2   S4a S    25.6548  -16.0880
            3   C8x C    24.4463  -18.2013
            4   C8x C    23.2262  -16.0996
            5   N1b N    26.8632  -16.7885
            6   O3c O    24.6507  -15.0955
            7   O3c O    26.6414  -15.0955
            8   C8x C    23.2321  -18.9019
            9   C8x C    22.0820  -16.8061
            10  C8y C    28.0717  -16.0822
            11  C8y C    22.0177  -18.2072
            12  S2x S    29.2801  -16.7828
            13  N5x N    28.3693  -14.7219
            14  N1a N    20.7918  -18.8959
            15  C8y C    30.3193  -15.8486
            16  N5x N    29.7471  -14.5759
            17  C1a C    31.7204  -15.8428
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   15  17 1
            17    9  11 2
            18   15  16 2
///
ENTRY       C08051                      Compound
NAME        Sulfacetamide sodium anhydrous
FORMULA     C8H9N2O3S. Na
MASS        236.0232
DBLINKS     CAS: 127-56-0
            PubChem: 10251
            NIKKAJI: J184.357E
ATOM        15
            1   C8y C    24.8445  -16.7474
            2   S4a S    26.0458  -16.0477
            3   C8x C    24.8445  -18.1527
            4   C8x C    23.6375  -16.0477
            5   N0  N    27.2586  -16.7474 #-
            6   O3c O    27.0370  -15.0507
            7   O3c O    25.0603  -15.0564
            8   C8x C    23.6375  -18.8466
            9   C8x C    22.4188  -16.7474
            10  C5a C    28.4715  -16.0477
            11  C8y C    22.4188  -18.1527
            12  C1a C    29.6784  -16.7474
            13  O5a O    28.4599  -14.6425
            14  N1a N    21.2000  -18.8407
            15  Z   Na   27.0527  -18.5390 #+
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     2   7 2
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14    9  11 2
///
ENTRY       C08052                      Compound
NAME        Cinoxacin
FORMULA     C12H10N2O5
MASS        262.059
REMARK      Same as: D00872
DBLINKS     CAS: 28657-80-9
            PubChem: 10252
            NIKKAJI: J3.169K
ATOM        19
            1   C8y C    22.3993  -17.8490
            2   C8y C    22.3993  -19.2489
            3   C8x C    23.6116  -19.9488
            4   C8y C    24.8240  -19.2489
            5   C8y C    24.8240  -17.8490
            6   C8x C    23.6116  -17.1490
            7   N4y N    26.0363  -19.9488
            8   N5x N    27.2486  -19.2489
            9   C8y C    27.2486  -17.8490
            10  C8y C    26.0363  -17.1490
            11  O6a O    29.6734  -17.8490
            12  C6a C    28.4610  -17.1490
            13  O2x O    21.0678  -17.4164
            14  C1x C    20.2450  -18.5489
            15  O2x O    21.0678  -19.6815
            16  O5x O    26.0363  -15.7491
            17  O6a O    28.4610  -15.7494
            18  C1b C    26.0363  -21.3487
            19  C1a C    27.2507  -22.0499
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12   11  12 1
            13    9  12 1
            14    1  13 1
            15   13  14 1
            16   14  15 1
            17    2  15 1
            18   10  16 2
            19   12  17 2
            20    7  18 1
            21   18  19 1
///
ENTRY       C08053                      Compound
NAME        Lomefloxacin hydrochloride
FORMULA     C17H19F2N3O3. HCl
MASS        387.1161
REMARK      Same as: D00873
DBLINKS     CAS: 98079-52-8
            PubChem: 10253
            NIKKAJI: J252.864I
ATOM        26
            1   C8y C    21.5393  -15.8035
            2   C8y C    21.5393  -14.3963
            3   N4y N    22.8058  -16.5071
            4   C8y C    20.3198  -16.5071
            5   C8y C    22.8058  -13.6927
            6   C8x C    20.3198  -13.6927
            7   C8x C    24.0253  -15.8035
            8   C1b C    22.8058  -17.8674
            9   C8y C    19.1471  -15.8503
            10  X   F    20.3198  -17.8674
            11  C8y C    24.0253  -14.3963
            12  O5x O    22.8058  -12.2855
            13  C8y C    19.1471  -14.4431
            14  N1y N    17.9276  -16.5539
            15  C6a C    25.2450  -13.6927
            16  X   F    17.9276  -13.7865
            17  C1x C    17.9276  -17.9143
            18  C1x C    16.7079  -15.8973
            19  O6a O    25.2450  -12.2855
            20  O6a O    26.4645  -14.3963
            21  C1y C    16.7079  -18.6647
            22  C1x C    15.4884  -16.6009
            23  N1x N    15.4884  -17.9611
            24  C1a C    16.7079  -20.0719
            25  C1a C    21.5863  -18.5709
            26  X   Cl   28.8567  -15.9911
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    9  14 1
            14   11  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18   15  19 2
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   21  23 1
            23   21  24 1
            24    7  11 2
            25    9  13 1
            26   22  23 1
            27    8  25 1
///
ENTRY       C08054                      Compound
NAME        Moxifloxacin hydrochloride
FORMULA     C21H24FN3O4. HCl
MASS        437.1518
REMARK      Same as: D00874
DBLINKS     CAS: 186826-86-8
            PubChem: 10254
            NIKKAJI: J785.620B
ATOM        30
            1   X   Cl   40.0400  -17.5700
            2   C8y C    32.3400  -17.2900
            3   N4y N    33.5300  -17.9900
            4   C8y C    31.1500  -17.9900
            5   C8y C    32.3400  -15.8900
            6   C1y C    33.5300  -19.3900
            7   C8x C    34.7900  -17.2900
            8   C8y C    29.8900  -17.2900
            9   O2a O    31.1500  -19.3900
            10  C8y C    33.5300  -15.1900
            11  C8x C    31.1500  -15.1900
            12  C1x C    34.2300  -20.5800
            13  C1x C    32.8300  -20.5800
            14  C8y C    34.7900  -15.8900
            15  N1y N    28.7700  -18.2000
            16  C8y C    29.8900  -15.8900
            17  C1a C    29.8900  -20.0900
            18  O5x O    33.5300  -13.7900
            19  C6a C    35.9800  -15.1900
            20  C1x C    27.9300  -17.0800
            21  C1x C    27.9300  -19.3200
            22  X   F    28.7000  -15.1900
            23  O6a O    37.1700  -15.8900
            24  O6a O    35.9800  -13.7900
            25  C1y C    26.6000  -17.5000
            26  C1y C    26.6000  -18.9000
            27  C1x C    25.3400  -16.8000
            28  N1x N    25.4100  -19.6000
            29  C1x C    24.1500  -17.5000
            30  C1x C    24.1500  -18.9000
BOND        33
            1     2   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     3   7 1
            6     4   8 1
            7     4   9 1
            8     5  10 1
            9     5  11 2
            10    6  12 1
            11    6  13 1
            12    7  14 2
            13    8  15 1
            14    8  16 2
            15    9  17 1
            16   10  18 2
            17   14  19 1
            18   15  20 1
            19   15  21 1
            20   16  22 1
            21   19  23 1
            22   19  24 2
            23   20  25 1
            24   21  26 1
            25   25  27 1
            26   26  28 1
            27   27  29 1
            28   28  30 1
            29   10  14 1
            30   11  16 1
            31   12  13 1
            32   25  26 1
            33   29  30 1
///
ENTRY       C08055                      Compound
NAME        Aminosalicylate sodium anhydrous;
            Sodium p-aminosalicylate
FORMULA     C7H6NO3. Na
MASS        175.0245
DBLINKS     CAS: 133-10-8
            PubChem: 10255
            NIKKAJI: J811G
ATOM        12
            1   C8y C    20.2426  -16.8240
            2   C8y C    21.4709  -17.5226
            3   C8x C    19.0434  -17.5226
            4   C6a C    20.2426  -15.4211
            5   C8x C    21.4709  -18.9255
            6   O1a O    22.6760  -16.8181
            7   C8x C    19.0434  -18.9255
            8   O6a O    19.0317  -14.7341
            9   O7a O    21.4535  -14.7224 #-
            10  C8y C    20.2426  -19.6358
            11  N1a N    20.2426  -21.0273
            12  Z   Na   23.4678  -13.7211 #+
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10   10  11 1
            11    7  10 2
///
ENTRY       C08056            Obsolete  Compound
NAME        Transferred to D00135
///
ENTRY       C08057                      Compound
NAME        Cycloserine;
            D-Cycloserine
FORMULA     C3H6N2O2
MASS        102.0429
REMARK      Same as: D00877
COMMENT     Source: Streptomyces lavendulae [TAX:1914] , Streptomyces
            roseochromogenes [TAX:67357]
DBLINKS     CAS: 68-41-7
            PubChem: 10257
            LIPIDMAPS: LMPK14000007
            PDB-CCD: 4AX
            3DMET: B02142
            NIKKAJI: J8.592H
ATOM        7
            1   C1x C    24.5033  -16.8772
            2   O2x O    25.9039  -16.8772
            3   N1x N    26.3366  -15.5452
            4   C5x C    25.2036  -14.7219
            5   C1y C    24.0705  -15.5452
            6   O5x O    25.2036  -13.3057
            7   N1a N    22.7503  -15.1162
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     4   6 2
            7     5   7 1 #Up
///
ENTRY       C08058            Obsolete  Compound
NAME        Transferred to D00878
///
ENTRY       C08059                      Compound
NAME        Rifapentine
FORMULA     C47H64N4O12
MASS        876.4521
REMARK      Same as: D00879
DBLINKS     CAS: 61379-65-5
            PubChem: 10259
            ChEBI: 45304
            PDB-CCD: RPT
            NIKKAJI: J18.479I
ATOM        63
            1   C1c C    27.3718  -12.9612
            2   C1c C    27.3718  -14.3783
            3   O1a O    29.7337  -14.3109
            4   C1c C    29.7337  -12.9612
            5   C1c C    28.5190  -12.2864
            6   C2b C    32.0281  -12.9612
            7   C1c C    30.8809  -12.2864
            8   C5a C    33.2427  -15.0532
            9   C2c C    34.3900  -14.3783
            10  C2b C    34.3900  -12.9612
            11  C2b C    33.2427  -12.2864
            12  C1a C    30.8809  -10.9367
            13  C1a C    28.5190  -10.9367
            14  O1a O    26.2246  -12.2864
            15  C1a C    35.5372  -15.0532
            16  O5a O    32.0955  -14.3783
            17  N1b N    33.2427  -16.6728
            18  C1c C    26.2246  -15.0532
            19  O7a O    25.0774  -14.3783
            20  C1c C    26.2246  -16.6728
            21  C8y C    32.0955  -17.3476
            22  C8y C    32.0955  -18.6973
            23  C8y C    30.8809  -16.6728
            24  C8y C    29.7337  -17.3476
            25  C8y C    29.7337  -18.6973
            26  C8y C    30.8809  -19.3721
            27  C8y C    28.5864  -16.6728
            28  C8y C    27.3718  -17.3476
            29  C8y C    27.3718  -18.6973
            30  C8y C    28.5864  -19.3721
            31  O1a O    30.8809  -15.3231
            32  O1a O    28.5864  -15.3231
            33  C1a C    26.2246  -13.2987
            34  C7a C    23.8626  -13.7035
            35  C1a C    22.7154  -14.3783
            36  O6a O    23.8626  -12.3538
            37  C1c C    25.0774  -17.3476
            38  O2a O    23.9301  -16.6728
            39  C2b C    25.0774  -18.6973
            40  C1a C    25.0774  -15.7280
            41  C1a C    22.7829  -17.3476
            42  C2b C    23.9301  -19.3721
            43  O2a O    23.9301  -20.7218
            44  O2x O    26.2246  -19.3721
            45  C1z C    26.2246  -20.7218
            46  C5x C    28.5864  -20.7218
            47  C1a C    26.2246  -22.0714
            48  C1a C    27.3718  -15.9979
            49  O1a O    30.8809  -20.7218
            50  O5x O    29.6662  -21.3966
            51  C2b C    33.2737  -19.3910
            52  N2b N    34.4690  -18.7142
            53  N1y N    35.6404  -19.4036
            54  C1x C    35.6286  -20.7908
            55  C1x C    36.8320  -21.4992
            56  N1y N    38.0473  -20.8114
            57  C1x C    38.0590  -19.4242
            58  C1x C    36.8557  -18.7157
            59  C1y C    39.2562  -21.5232
            60  C1x C    39.2562  -22.9232
            61  C1x C    40.5877  -23.3558
            62  C1x C    41.4106  -22.2232
            63  C1x C    40.5877  -21.0905
BOND        68
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 1
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 1
            32   27  32 1
            33    2  33 1 #Up
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   26  22 2
            38   20  37 1
            39   37  38 1 #Down
            40   37  39 1
            41   20  40 1 #Down
            42   38  41 1
            43   39  42 2
            44   42  43 1
            45   29  44 1
            46   44  45 1
            47   43  45 1
            48   30  46 1
            49   45  46 1
            50   45  47 1 #Down
            51   28  48 1
            52   26  49 1
            53   50  46 2
            54   22  51 1
            55   51  52 2
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   53  58 1
            63   56  59 1
            64   59  60 1
            65   60  61 1
            66   61  62 1
            67   62  63 1
            68   59  63 1
///
ENTRY       C08060                      Compound
NAME        Carbazole
FORMULA     C12H9N
MASS        167.0735
REACTION    R05414
PATHWAY     ko00629  Carbazole degradation
            ko01100  Metabolic pathways
ENZYME      1.14.12.-
DBLINKS     CAS: 86-74-8
            PubChem: 10260
            ChEBI: 3391
            KNApSAcK: C00024693
            PDB-CCD: 9CA
            3DMET: B01106
            NIKKAJI: J3.896B
ATOM        13
            1   C8y C    29.9790  -16.2798
            2   C8y C    27.6717  -16.3440
            3   C8y C    29.9383  -17.6233
            4   C8x C    31.1123  -15.5905
            5   C8y C    27.6193  -17.6700
            6   C8x C    26.5035  -15.6957
            7   N4x N    28.8691  -18.3125
            8   C8x C    31.1765  -18.2658
            9   C8x C    32.2921  -16.2330
            10  C8x C    26.5503  -18.3593
            11  C8x C    25.3585  -16.3850
            12  C8x C    32.2515  -17.5648
            13  C8x C    25.3119  -17.7168
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 2
            13    5   7 1
            14    9  12 2
            15   11  13 1
///
ENTRY       C08061                      Compound
NAME        2'-Aminobiphenyl-2,3-diol
FORMULA     C12H11NO2
MASS        201.079
REACTION    R05414 R05415
PATHWAY     ko00629  Carbazole degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.-       1.14.12.-
DBLINKS     PubChem: 10261
            ChEBI: 29010
            3DMET: B01107
            NIKKAJI: J533.219B
ATOM        15
            1   C8y C    29.4711  -16.6997
            2   C8y C    28.2204  -17.4294
            3   C8y C    30.6880  -17.3469
            4   C8x C    29.4896  -15.3119
            5   C8y C    27.0133  -16.7403
            6   C8x C    28.2169  -18.8087
            7   C8y C    31.8668  -16.6051
            8   O1a O    30.6727  -18.7971
            9   C8x C    30.5829  -14.5798
            10  C8x C    25.8173  -17.4432
            11  N1a N    27.0104  -15.2936
            12  C8x C    27.0259  -19.5082
            13  C8x C    31.8832  -15.2256
            14  O1a O    33.1516  -17.2814
            15  C8x C    25.8240  -18.8161
BOND        16
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14   10  15 1
            15    9  13 1
            16   12  15 2
///
ENTRY       C08062                      Compound
NAME        2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate
FORMULA     C12H11NO4
MASS        233.0688
REACTION    R05365 R05415
PATHWAY     ko00629  Carbazole degradation
            ko01100  Metabolic pathways
ENZYME      1.13.11.-       3.7.1.-
DBLINKS     PubChem: 10262
            3DMET: B01108
            NIKKAJI: J533.220F
ATOM        17
            1   C8y C    26.3189  -17.4867
            2   C5a C    27.7483  -17.5346
            3   C8y C    25.6669  -16.2146
            4   C8x C    25.5951  -18.6410
            5   C2b C    28.4302  -16.3383
            6   O5a O    28.4482  -18.7786
            7   C8x C    24.3033  -16.2426
            8   N1a N    26.4206  -15.0644
            9   C8x C    24.2376  -18.6051
            10  C2b C    29.7879  -16.3324
            11  C8x C    23.5856  -17.4030
            12  C2b C    30.5115  -17.5705
            13  C2c C    31.9411  -17.5644
            14  C6a C    32.6528  -16.3205
            15  O1a O    32.6647  -18.7966
            16  O6a O    34.0822  -16.3144
            17  O6a O    31.9291  -15.0824
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    7  11 1
            11   10  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17    9  11 2
///
ENTRY       C08063                      Compound
NAME        1,4-Cyclohexanedione
FORMULA     C6H8O2
MASS        112.0524
REACTION    R05546
PATHWAY     ko00629  Carbazole degradation
DBLINKS     CAS: 637-88-7
            PubChem: 10263
            ChEBI: 28286
            3DMET: B01109
            NIKKAJI: J23.544J
ATOM        8
            1   C5x C    28.8400  -18.3377
            2   C1x C    27.6294  -17.6418
            3   C1x C    30.0506  -17.6418
            4   O5x O    28.8458  -19.7413
            5   C1x C    27.6294  -16.2382
            6   C1x C    30.0506  -16.2382
            7   C5x C    28.8400  -15.5423
            8   O5x O    28.8458  -14.1387
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 2
            8     6   7 1
///
ENTRY       C08064                      Compound
NAME        Saponarin;
            Isovitexin-7-O-beta-D-glucopyranoside
FORMULA     C27H30O15
MASS        594.1585
REMARK
DBLINKS     CAS: 20310-89-8
            PubChem: 10264
            KNApSAcK: C00006224
            NIKKAJI: J94.482C
ATOM        42
            1   C8y C    -0.0310   -0.7000
            2   C8y C    -0.0586    0.1586
            3   C1y C    -0.7448   -1.1103
            4   C8y C     0.6586   -1.1035
            5   C8x C     0.6586    0.5862
            6   O2a O    -0.7828    0.5552
            7   O2x O    -1.4586   -0.6966
            8   C1y C    -0.7448   -1.9345
            9   C8y C     1.3931   -0.6862
            10  O1a O     0.6586   -1.9379
            11  C8y C     1.3931    0.1586
            12  C1y C    -1.5000    0.9586
            13  C1y C    -2.1724   -1.1103
            14  C1y C    -1.4586   -2.3483
            15  O1a O    -0.0310   -2.3483
            16  C8y C     2.1276   -1.1138
            17  O2x O     2.1310    0.5828
            18  O2x O    -1.5103    1.7828
            19  C1y C    -2.2103    0.5414
            20  C1y C    -2.1724   -1.9345
            21  C1b C    -2.8897   -0.6966
            22  O1a O    -1.4552   -3.1724
            23  C8x C     2.8655   -0.6931
            24  O5x O     2.1241   -1.9517
            25  C8y C     2.8690    0.1621
            26  C1y C    -2.2310    2.1897
            27  C1y C    -2.9345    0.9448
            28  O1a O    -2.2069   -0.2828
            29  O1a O    -2.8897   -2.3483
            30  O1a O    -3.6034   -1.1103
            31  C8y C     3.5897    0.5793
            32  C1y C    -2.9379    1.7690
            33  C1b C    -2.2379    3.0138
            34  O1a O    -3.6414    0.5241
            35  C8x C     3.5897    1.4138
            36  C8x C     4.3103    0.1655
            37  O1a O    -3.6621    2.1793
            38  O1a O    -2.9552    3.4207
            39  C8x C     4.3138    1.8345
            40  C8x C     5.0310    0.5759
            41  C8y C     5.0310    1.4103
            42  O1a O     5.7586    1.8241
BOND        46
            1     1   2 2
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11   12   6 1 #Up
            12    7  13 1
            13    8  14 1
            14    8  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1 #Up
            22   16  23 1
            23   16  24 2
            24   17  25 1
            25   18  26 1
            26   19  27 1
            27   19  28 1 #Down
            28   20  29 1 #Down
            29   21  30 1
            30   25  31 1
            31   26  32 1
            32   26  33 1 #Up
            33   27  34 1 #Up
            34   31  35 1
            35   31  36 2
            36   32  37 1 #Down
            37   33  38 1
            38   35  39 2
            39   36  40 1
            40   39  41 1
            41   41  42 1
            42    9  11 1
            43   14  20 1
            44   23  25 2
            45   27  32 1
            46   40  41 2
///
ENTRY       C08065                      Compound
NAME        Butoconazole
FORMULA     C19H17Cl3N2S
MASS        410.0178
REMARK      Same as: D07598
DBLINKS     CAS: 64872-76-0
            PubChem: 10265
            ChEBI: 3240
            NIKKAJI: J375.040J
ATOM        25
            1   C1c C    25.7602  -13.7141
            2   S2a S    25.7602  -15.1083
            3   C1b C    26.9735  -13.0140
            4   C1b C    24.5466  -13.0140
            5   C8y C    25.7542  -16.5085
            6   N4y N    28.1869  -13.7141
            7   C1b C    23.3332  -13.7141
            8   C8y C    24.5349  -17.2086
            9   C8y C    26.9676  -17.2202
            10  C8x C    29.2897  -12.8448
            11  C8x C    28.6771  -15.0209
            12  C8y C    22.1313  -13.0140
            13  C8x C    24.5292  -18.6087
            14  X   Cl   23.3156  -16.5027
            15  C8x C    26.9560  -18.6263
            16  X   Cl   28.1695  -16.5027
            17  C8x C    30.4389  -13.6207
            18  N5x N    30.0655  -15.0325
            19  C8x C    20.9237  -13.7141
            20  C8x C    22.1313  -11.6138
            21  C8x C    25.7368  -19.3146
            22  C8x C    19.7044  -13.0140
            23  C8x C    20.9237  -10.9080
            24  C8y C    19.7044  -11.6138
            25  X   Cl   18.4853  -10.9138
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 2
            20   13  21 2
            21   19  22 2
            22   20  23 1
            23   22  24 1
            24   24  25 1
            25   15  21 1
            26   17  18 1
            27   23  24 2
///
ENTRY       C08066                      Compound
NAME        Butoconazole nitrate
FORMULA     C19H17Cl3N2S. HNO3
MASS        473.0134
REMARK      Same as: D00880
DBLINKS     CAS: 64872-77-1
            PubChem: 10266
            ChEBI: 3241
            NIKKAJI: J395.789F
ATOM        29
            1   C1c C    26.1363  -17.7940
            2   S2a S    26.1363  -19.1915
            3   C1b C    27.3415  -17.0953
            4   C1b C    24.9251  -17.0953
            5   C8y C    26.1246  -20.5946
            6   N4y N    28.5526  -17.7940
            7   C1b C    23.7141  -17.7940
            8   C8y C    24.9077  -21.2875
            9   C8y C    27.3356  -21.3051
            10  C8x C    29.6530  -16.9265
            11  C8x C    29.0417  -19.0983
            12  C8y C    22.5088  -17.0953
            13  C8x C    24.9018  -22.6909
            14  X   Cl   23.6908  -20.5830
            15  C8x C    27.3999  -22.7025
            16  X   Cl   28.5409  -20.5830
            17  C8x C    30.8116  -17.7008
            18  N5x N    30.4332  -19.1100
            19  C8x C    21.2977  -17.7940
            20  C8x C    22.5088  -15.6863
            21  C8x C    26.1130  -23.4012
            22  C8x C    20.0809  -17.0953
            23  C8x C    21.2977  -14.9875
            24  C8y C    20.0809  -15.6863
            25  X   Cl   18.8639  -14.9933
            26  N2b N    19.5394  -21.5379 #+
            27  O1b O    18.3224  -22.2309
            28  O3a O    19.5335  -20.1347
            29  O3a O    20.7504  -22.2366 #-
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     6  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 2
            17   11  18 2
            18   12  19 1
            19   12  20 2
            20   13  21 2
            21   19  22 2
            22   20  23 1
            23   22  24 1
            24   24  25 1
            25   15  21 1
            26   17  18 1
            27   23  24 2
            28   26  27 1
            29   26  28 2
            30   26  29 1
///
ENTRY       C08067                      Compound
NAME        Butenafine
FORMULA     C23H27N
MASS        317.2144
REMARK      Same as: D07596
DBLINKS     CAS: 101828-21-1
            PubChem: 10267
            ChEBI: 3238
            NIKKAJI: J276.436I
ATOM        24
            1   C8x C     1.7500  -18.4100
            2   C8x C     1.7500  -19.8100
            3   C8x C     2.9624  -20.5100
            4   C8y C     4.1749  -19.8100
            5   C8y C     4.1749  -18.4100
            6   C8x C     2.9624  -17.7100
            7   C8x C     5.3873  -20.5100
            8   C8x C     6.5997  -19.8100
            9   C8x C     6.5997  -18.4100
            10  C8y C     5.3873  -17.7100
            11  C1b C     5.3873  -16.3100
            12  N1c N     6.6018  -15.6088
            13  C1b C     7.7983  -16.2998
            14  C1a C     6.6018  -14.2102
            15  C8y C     8.9851  -15.6146
            16  C8x C    10.1766  -16.3028
            17  C8x C    11.3891  -15.6029
            18  C8y C    11.3893  -14.2029
            19  C8x C    10.1978  -13.5148
            20  C8x C     8.9853  -14.2146
            21  C1d C    12.6141  -13.4958
            22  C1a C    13.8266  -12.7958
            23  C1a C    13.3167  -14.7126
            24  C1a C    11.9168  -12.2880
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   18  21 1
            24   21  22 1
            25   21  23 1
            26   21  24 1
///
ENTRY       C08068                      Compound
NAME        Econazole
FORMULA     C18H15Cl3N2O
MASS        380.025
REMARK      Same as: D03936
DBLINKS     CAS: 27220-47-9
            PubChem: 10268
            ChEBI: 4754
            NIKKAJI: J10.724G
ATOM        24
            1   C8y C    31.4296  -15.4056
            2   C1c C    31.4296  -14.0060
            3   C8y C    30.2167  -16.1054
            4   C8x C    32.6485  -16.1054
            5   C1b C    32.6427  -13.3004
            6   O2a O    30.2224  -13.3004
            7   C8x C    30.2167  -17.5051
            8   X   Cl   28.9920  -15.4056
            9   C8x C    32.6485  -17.5051
            10  N4y N    33.8497  -14.0119
            11  C1b C    29.0096  -14.0060
            12  C8y C    31.4296  -18.2106
            13  C8x C    34.9905  -13.2021
            14  C8x C    34.2602  -15.3389
            15  C8y C    27.8024  -13.3004
            16  X   Cl   31.4179  -19.6045
            17  C8x C    36.0984  -14.0385
            18  N5x N    35.6558  -15.3580
            19  C8x C    26.5952  -14.0060
            20  C8x C    27.8024  -11.9007
            21  C8x C    25.3764  -13.3004
            22  C8x C    26.5952  -11.2009
            23  C8y C    25.3764  -11.9007
            24  X   Cl   24.1575  -11.2009
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2
///
ENTRY       C08069                      Compound
NAME        Econazole nitrate
FORMULA     C18H15Cl3N2O. HNO3
MASS        443.0206
REMARK      Same as: D00881
DBLINKS     CAS: 24169-02-6
            PubChem: 10269
            NIKKAJI: J244.551D
ATOM        28
            1   C8y C    31.4185  -15.4000
            2   C1c C    31.4185  -13.9998
            3   C8y C    30.2051  -16.1001
            4   C8x C    32.6377  -16.1001
            5   C1b C    32.6320  -13.2940
            6   O2a O    30.2109  -13.2940
            7   C8x C    30.2051  -17.5003
            8   X   Cl   28.9799  -15.4000
            9   C8x C    32.6377  -17.5003
            10  N4y N    33.8395  -14.0057
            11  C1b C    28.9975  -13.9998
            12  C8y C    31.4185  -18.2061
            13  C8x C    34.9585  -13.1625
            14  C8x C    34.2851  -15.3186
            15  C8y C    27.7898  -13.2940
            16  X   Cl   31.4068  -19.6006
            17  C8x C    36.0887  -13.9692
            18  N5x N    35.6813  -15.3006
            19  C8x C    26.5822  -13.9998
            20  C8x C    27.7898  -11.8938
            21  C8x C    25.3628  -13.2940
            22  C8x C    26.5822  -11.1937
            23  C8y C    25.3628  -11.8938
            24  X   Cl   24.1435  -11.1937
            25  N2b N    25.6371  -18.5154 #+
            26  O1b O    24.4294  -19.2038
            27  O3a O    25.6312  -17.1152
            28  O3a O    26.8447  -19.2155 #-
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    9  12 1
            25   17  18 1
            26   22  23 2
            27   25  26 1
            28   25  27 2
            29   25  28 1
///
ENTRY       C08070                      Compound
NAME        Miconazole nitrate
FORMULA     C18H14Cl4N2O. HNO3
MASS        476.9817
REMARK      Same as: D00882
DBLINKS     CAS: 22832-87-7
            PubChem: 10270
            NIKKAJI: J290.015G
ATOM        29
            1   N2b N    28.8616  -20.6584 #+
            2   O1b O    27.6511  -21.3483
            3   O3a O    28.8556  -19.2550
            4   O3a O    30.0719  -21.3600 #-
            5   C8y C    27.3300  -13.6309
            6   C8x C    27.3300  -15.0363
            7   C8y C    28.5246  -15.7390
            8   C8y C    29.7894  -15.0363
            9   C8x C    29.7894  -13.6309
            10  C8x C    28.5246  -12.9283
            11  C1b C    30.9840  -15.7390
            12  O2a O    32.2488  -15.0363
            13  C1c C    33.4434  -15.7390
            14  C1b C    34.6379  -15.0363
            15  N4y N    35.9027  -15.7390
            16  X   Cl   28.5246  -17.1444
            17  X   Cl   26.1355  -12.9283
            18  C8y C    33.4434  -17.1444
            19  C8y C    32.2488  -17.8470
            20  C8x C    32.2488  -19.2524
            21  C8y C    33.4434  -19.9551
            22  C8x C    34.6379  -19.2524
            23  C8x C    34.6379  -17.8470
            24  X   Cl   31.0542  -17.1444
            25  X   Cl   33.4434  -21.3604
            26  C8x C    35.9027  -17.1444
            27  N5x N    37.2378  -17.5660
            28  C8x C    38.0108  -16.4417
            29  C8x C    37.2378  -15.3174
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   6 2
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9     5  10 1
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15    7  16 1
            16    5  17 1
            17   13  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   18  23 1
            24   19  24 1
            25   21  25 1
            26   15  26 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   15  29 1
///
ENTRY       C08071                      Compound
NAME        Naftifine
FORMULA     C21H21N
MASS        287.1674
REMARK      Same as: D08245
DBLINKS     CAS: 65472-88-0
            PubChem: 10271
            NIKKAJI: J19.990G
ATOM        22
            1   C8x C    26.0400  -18.5500
            2   C8x C    26.0400  -19.9500
            3   C8x C    27.2300  -20.6500
            4   C8y C    28.4900  -19.9500
            5   C8y C    28.4900  -18.5500
            6   C8x C    27.2300  -17.8500
            7   C8x C    29.6800  -20.6500
            8   C8x C    30.8700  -19.9500
            9   C8x C    30.8700  -18.5500
            10  C8y C    29.6800  -17.8500
            11  C1b C    29.6800  -16.4500
            12  N1c N    30.8700  -15.7500
            13  C1b C    32.0600  -16.4500
            14  C1a C    30.8700  -14.3500
            15  C2b C    33.2500  -15.7500
            16  C2b C    34.4400  -16.4500
            17  C8y C    35.6300  -15.7500
            18  C8x C    36.8200  -16.4500
            19  C8x C    38.0800  -15.7500
            20  C8x C    38.0800  -14.3500
            21  C8x C    36.8900  -13.6500
            22  C8x C    35.6300  -14.3500
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
///
ENTRY       C08072                      Compound
NAME        Naftifine hydrochloride
FORMULA     C21H21N. HCl
MASS        323.1441
REMARK      Same as: D00883
DBLINKS     CAS: 65473-14-5
            PubChem: 10272
            NIKKAJI: J244.941B
ATOM        23
            1   C8x C    26.0400  -18.5500
            2   C8x C    26.0400  -19.9500
            3   C8x C    27.2300  -20.6500
            4   C8y C    28.4900  -19.9500
            5   C8y C    28.4900  -18.5500
            6   C8x C    27.2300  -17.8500
            7   C8x C    29.6800  -20.6500
            8   C8x C    30.8700  -19.9500
            9   C8x C    30.8700  -18.5500
            10  C8y C    29.6800  -17.8500
            11  C1b C    29.6800  -16.4500
            12  N1c N    30.8700  -15.7500
            13  C1b C    32.0600  -16.4500
            14  C1a C    30.8700  -14.3500
            15  C2b C    33.2500  -15.7500
            16  C2b C    34.4400  -16.4500
            17  C8y C    35.6300  -15.7500
            18  C8x C    36.8200  -16.4500
            19  C8x C    38.0800  -15.7500
            20  C8x C    38.0800  -14.3500
            21  C8x C    36.8900  -13.6500
            22  C8x C    35.6300  -14.3500
            23  X   Cl   36.9600  -19.6700
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
///
ENTRY       C08073            PK        Compound
NAME        Natamycin;
            Pimaricin
FORMULA     C33H47NO13
MASS        665.3047
SEQUENCE    0 Mak  1 Mad  2 Mad  3 Mad  4 Mad  5 Mak  6 Mak  7 Mtk  8 Man
            9 Mak  10 Mad  11 Mad  12 Man
  GENE      0 pimS0 [UP:Q9X992]; 1-4 pimS1 [UP:Q9X993]; 5-10 pimS2
            [UP:Q9EWA1]; 11 pimS3 [UP:Q9EWA2]; 12 pimS4 [UP:Q9EWA3]
  ORGANISM  Streptomyces natalensis
REMARK      Same as: D00884
COMMENT     Source: Streptomyces natalensis [TAX:68242]
PATHWAY     map01052  Type I polyketide structures
DBLINKS     CAS: 7681-93-8
            PubChem: 10273
            3DMET: B05259
            NIKKAJI: J3.429K
ATOM        47
            1   C1y C    20.2721  -19.1041
            2   O2x O    19.0545  -18.4075
            3   C1y C    17.8390  -19.1074
            4   C1y C    17.8409  -20.5110
            5   C1y C    19.0583  -21.2148
            6   C1y C    20.2739  -20.5078
            7   C1y C    19.0687  -12.8201
            8   C1y C    19.0687  -14.2205
            9   C1y C    20.2852  -14.9172
            10  O2x O    21.4877  -14.2205
            11  C1z C    21.4877  -12.8201
            12  C1x C    20.2852  -12.1163
            13  C1b C    22.6928  -12.1163
            14  C1c C    23.9032  -12.8130
            15  C1b C    25.1134  -12.1094
            16  C1y C    26.3239  -12.8061
            17  C1y C    27.5343  -12.1023
            18  C2b C    28.7446  -12.7990
            19  C2b C    29.9479  -12.0952
            20  O6a O    32.3688  -12.0883
            21  C1b C    20.2871  -16.3175
            22  C1c C    21.4947  -17.0197
            23  C2b C    22.6998  -16.3105
            24  C2b C    23.9101  -17.0141
            25  C2b C    25.1205  -16.3105
            26  C2b C    26.3310  -17.0141
            27  C2b C    27.5412  -16.3105
            28  C2b C    28.7517  -17.0141
            29  C2b C    29.9550  -16.3105
            30  C2b C    31.1654  -17.0141
            31  C1b C    32.3057  -16.3105
            32  C1c C    32.3688  -14.9101
            33  O7a O    31.1516  -14.2195
            34  C7a C    31.1443  -12.8130
            35  O2x O    26.3168  -11.4057
            36  O1a O    23.8961  -14.2134
            37  O1a O    21.4754  -11.4197
            38  O2a O    21.4823  -18.4146
            39  C1a C    33.5790  -14.2063
            40  O1a O    17.8512  -12.1163
            41  C6a C    17.8512  -14.9101
            42  O1a O    16.6198  -21.2012
            43  N1a N    19.0601  -22.6150
            44  O1a O    21.4815  -21.2099
            45  C1a C    16.6244  -18.4124
            46  O6a O    16.6416  -14.2065
            47  O6a O    17.8433  -16.3105
BOND        50
            1    12   7 1
            2    24  25 1
            3     6   1 1
            4    25  26 2
            5    11  13 1
            6    26  27 1
            7    27  28 2
            8    13  14 1
            9    28  29 1
            10    1   2 1
            11   29  30 2
            12   14  15 1
            13   30  31 1
            14    2   3 1
            15   31  32 1
            16   15  16 1
            17   32  33 1
            18    3   4 1
            19   33  34 1
            20   16  17 1
            21   16  35 1
            22   17  35 1
            23    4   5 1
            24   14  36 1 #Down
            25   17  18 1
            26   11  37 1 #Down
            27    5   6 1
            28   18  19 2
            29   22  38 1 #Down
            30   19  34 1
            31   32  39 1 #Down
            32    7   8 1
            33    7  40 1 #Up
            34   34  20 2
            35    8  41 1 #Down
            36   38   1 1
            37    8   9 1
            38    4  42 1 #Down
            39    9  21 1
            40    5  43 1 #Up
            41    9  10 1
            42    6  44 1 #Up
            43   21  22 1
            44    3  45 1 #Up
            45   10  11 1
            46   41  46 2
            47   22  23 1
            48   41  47 1
            49   11  12 1
            50   23  24 2
///
ENTRY       C08074                      Compound
NAME        Oxiconazole
FORMULA     C18H13Cl4N3O
MASS        426.9813
REMARK      Same as: D08313
DBLINKS     CAS: 64211-45-6
            PubChem: 10274
            NIKKAJI: J19.579K
ATOM        26
            1   C2c C    26.2831  -17.0390
            2   C8y C    27.5116  -16.3578
            3   C1b C    25.0893  -16.3171
            4   N2b N    26.2655  -18.4366
            5   C8y C    28.7113  -17.0857
            6   C8x C    27.5408  -14.9545
            7   N4y N    25.0483  -14.9428
            8   O2a O    25.0543  -19.1238
            9   C8x C    29.9400  -16.4044
            10  X   Cl   28.7113  -18.4892
            11  C8x C    28.7637  -14.2847
            12  C8x C    26.1839  -14.1217
            13  C8x C    23.9069  -14.1217
            14  C1b C    23.8430  -18.4309
            15  C8y C    29.9633  -15.0009
            16  C8x C    25.7529  -12.7882
            17  N5x N    24.3495  -12.7882
            18  C8y C    22.6318  -19.1238
            19  X   Cl   31.1921  -14.3313
            20  C8y C    21.4148  -18.4309
            21  C8x C    22.6376  -20.5273
            22  C8x C    20.2094  -19.1297
            23  X   Cl   21.4090  -17.0274
            24  C8x C    21.4205  -21.2378
            25  C8y C    20.2094  -20.5330
            26  X   Cl   18.9865  -21.2202
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   12  16 2
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 2
            21   20  22 2
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   25  26 1
            26   11  15 2
            27   16  17 1
            28   24  25 2
///
ENTRY       C08075                      Compound
NAME        Oxiconazole nitrate
FORMULA     C18H13Cl4N3O. HNO3
MASS        489.9769
REMARK      Same as: D00885
DBLINKS     CAS: 64211-46-7
            PubChem: 10275
            NIKKAJI: J245.483A
ATOM        30
            1   C2c C    26.6269  -17.0747
            2   C8y C    27.8543  -16.4026
            3   C1b C    25.4347  -16.3617
            4   N2b N    26.6094  -18.4774
            5   C8y C    29.0524  -17.1215
            6   C8x C    27.8777  -14.9999
            7   N4y N    25.3939  -14.9882
            8   O2a O    25.3996  -19.1728
            9   C8x C    30.3439  -16.4493
            10  X   Cl   29.0464  -18.5299
            11  C8x C    29.1049  -14.3279
            12  C8x C    26.5277  -14.1642
            13  C8x C    24.2602  -14.1642
            14  C1b C    24.1899  -18.4715
            15  C8y C    30.3030  -15.0467
            16  C8x C    26.0894  -12.8259
            17  N5x N    24.6925  -12.8259
            18  C8y C    22.9860  -19.1728
            19  X   Cl   31.5302  -14.3747
            20  C8y C    21.7703  -18.4715
            21  C8x C    22.9860  -20.5812
            22  C8x C    20.5547  -19.1728
            23  X   Cl   21.7645  -17.0688
            24  C8x C    21.7762  -21.2825
            25  C8y C    20.5605  -20.5812
            26  X   Cl   19.3390  -21.2708
            27  N2b N    31.1756  -21.6618 #+
            28  O3a O    31.1405  -20.2533
            29  O3a O    32.3737  -22.3689 #-
            30  O1b O    29.9640  -22.3739
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   12  16 2
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 2
            21   20  22 2
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   25  26 1
            26   11  15 2
            27   16  17 1
            28   24  25 2
            29   27  28 2
            30   27  29 1
            31   27  30 1
///
ENTRY       C08076                      Compound
NAME        Sulconazole
FORMULA     C18H15Cl3N2S
MASS        396.0022
REMARK      Same as: D08535
DBLINKS     CAS: 61318-90-9
            PubChem: 10276
            NIKKAJI: J244.995A
ATOM        24
            1   C8y C    25.4100  -13.6500
            2   C8x C    25.4100  -15.0500
            3   C8x C    26.6700  -15.7500
            4   C8y C    27.8600  -15.0500
            5   C8x C    27.8600  -13.6500
            6   C8x C    26.6700  -12.9500
            7   X   Cl   24.2200  -12.9500
            8   C1b C    29.1200  -15.7500
            9   S2a S    30.3100  -15.0500
            10  C1c C    31.5000  -15.7500
            11  C1b C    32.6900  -15.0500
            12  C8y C    31.5000  -17.1500
            13  N4y N    33.8800  -15.7500
            14  C8x C    34.3000  -17.0800
            15  C8y C    30.2400  -17.8500
            16  C8x C    30.2400  -19.2500
            17  C8y C    31.4300  -19.9500
            18  C8x C    32.6900  -19.2500
            19  C8x C    32.6900  -17.8500
            20  N5x N    35.7000  -17.0800
            21  C8x C    36.1200  -15.7500
            22  C8x C    35.0000  -14.9100
            23  X   Cl   29.0500  -17.1500
            24  X   Cl   31.4300  -21.3500
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   10  12 1
            13   11  13 1
            14   13  14 1
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   12  19 1
            21   14  20 2
            22   20  21 1
            23   21  22 2
            24   13  22 1
            25   15  23 1
            26   17  24 1
///
ENTRY       C08077            Obsolete  Compound
NAME        Transferred to D00886
///
ENTRY       C08078            Obsolete  Compound
NAME        Transferred to D00887
///
ENTRY       C08079                      Compound
NAME        Terbinafine
FORMULA     C21H25N
MASS        291.1987
REMARK      Same as: D02375
DBLINKS     CAS: 91161-71-6
            PubChem: 10279
            NIKKAJI: J126.310B
ATOM        22
            1   C8x C    25.4100  -18.8300
            2   C8x C    25.4100  -20.2300
            3   C8x C    26.6700  -20.9300
            4   C8y C    27.8600  -20.2300
            5   C8y C    27.8600  -18.8300
            6   C8x C    26.6700  -18.1300
            7   C8x C    29.0500  -20.9300
            8   C8x C    30.3100  -20.2300
            9   C8x C    30.3100  -18.8300
            10  C8y C    29.0500  -18.1300
            11  C1b C    29.0500  -16.7300
            12  N1c N    30.3100  -16.0300
            13  C1b C    31.5000  -16.7300
            14  C1a C    30.3100  -14.6300
            15  C2b C    32.6900  -16.0300
            16  C2b C    33.8800  -16.7300
            17  C3b C    35.0700  -16.0300
            18  C3b C    36.2600  -15.3300
            19  C1d C    37.5200  -14.6300
            20  C1a C    38.7100  -13.9300
            21  C1a C    36.8200  -13.3700
            22  C1a C    38.2200  -15.8200
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 3
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
///
ENTRY       C08080                      Compound
NAME        Terconazole
FORMULA     C26H31Cl2N5O3
MASS        531.1804
REMARK      Same as: D00888
DBLINKS     CAS: 67915-31-5
            PubChem: 10280
            NIKKAJI: J290.530B
ATOM        36
            1   C1z C    19.7382  -18.8072
            2   C8y C    20.3968  -17.6009
            3   O2x O    21.1428  -18.8537
            4   C1b C    18.3337  -18.8537
            5   O2x O    19.2021  -20.1067
            6   C8y C    19.6741  -16.4002
            7   C8x C    21.7955  -17.5716
            8   C1y C    21.4575  -20.2933
            9   N4y N    17.3313  -19.8387
            10  C1x C    20.2569  -21.0160
            11  C8x C    20.3385  -15.1065
            12  X   Cl   18.2695  -16.3945
            13  C8x C    22.4715  -16.3419
            14  C1b C    22.6463  -21.0217
            15  C8x C    15.9443  -19.7337
            16  N5x N    17.6577  -21.1965
            17  C8y C    21.7429  -15.1415
            18  O2a O    23.8760  -20.3515
            19  N5x N    15.4140  -21.0217
            20  C8x C    16.4747  -21.9251
            21  X   Cl   22.4365  -13.9175
            22  C8y C    25.2688  -20.3515
            23  C8x C    25.9448  -19.1219
            24  C8x C    25.9914  -21.5578
            25  C8x C    27.3494  -19.0927
            26  C8x C    27.3961  -21.5288
            27  C8y C    28.0778  -20.2933
            28  N1y N    29.4823  -20.2700
            29  C1x C    30.1583  -19.0403
            30  C1x C    30.2050  -21.4704
            31  C1x C    31.5570  -19.0111
            32  C1x C    31.6153  -21.5114
            33  N1y N    32.2856  -20.2117
            34  C1c C    33.6784  -20.2467
            35  C1a C    34.4068  -21.3597
            36  C1a C    34.3428  -18.9529
BOND        40
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1
            16   11  17 2
            17   14  18 1
            18   15  19 2
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   33  34 1
            34   34  35 1
            35   34  36 1
            36    8  10 1
            37   13  17 1
            38   19  20 1
            39   26  27 2
            40   32  33 1
///
ENTRY       C08081            Obsolete  Compound
NAME        Transferred to D00889
///
ENTRY       C08082                      Compound
NAME        Tioconazole
FORMULA     C16H13Cl3N2OS
MASS        385.9814
REMARK      Same as: D00890
DBLINKS     CAS: 65899-73-2
            PubChem: 10282
            NIKKAJI: J3.525D
ATOM        23
            1   C1c C    25.5438  -16.1821
            2   C8y C    25.5381  -17.5815
            3   C1b C    26.7625  -15.4824
            4   O2a O    24.3310  -15.4707
            5   C8y C    24.3194  -18.2754
            6   C8x C    26.7508  -18.2811
            7   N4y N    27.9638  -16.1821
            8   C1b C    23.1123  -16.1704
            9   C8x C    24.3136  -19.6748
            10  X   Cl   23.1066  -17.5699
            11  C8x C    26.7451  -19.6865
            12  C8x C    29.1242  -15.3890
            13  C8x C    28.3603  -17.5232
            14  C8y C    21.8936  -15.4707
            15  C8y C    25.5264  -20.3862
            16  C8x C    30.2262  -16.2345
            17  N5x N    29.7655  -17.4882
            18  C8y C    20.7916  -16.3219
            19  C8x C    21.4273  -14.1586
            20  X   Cl   25.5206  -21.7857
            21  S2x S    19.6370  -15.5348
            22  X   Cl   20.7800  -17.7097
            23  C8x C    20.0278  -14.1236
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15   12  16 2
            16   13  17 2
            17   14  18 2
            18   14  19 1
            19   15  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 2
            23   11  15 1
            24   16  17 1
            25   21  23 1
///
ENTRY       C08083            Obsolete  Compound
NAME        Transferred to D00891
///
ENTRY       C08084            Obsolete  Compound
NAME        Transferred to D00892
///
ENTRY       C08085            Obsolete  Compound
NAME        Transferred to D00893
///
ENTRY       C08086                      Compound
NAME        Amprenavir
FORMULA     C25H35N3O6S
MASS        505.2247
REMARK      Same as: D00894
DBLINKS     CAS: 161814-49-9
            PubChem: 10286
            ChEBI: 40050
            NIKKAJI: J674.601B
ATOM        35
            1   C8y C    27.6225  -14.3481
            2   C8x C    27.6225  -15.7209
            3   C8x C    28.8113  -16.4072
            4   C8y C    30.0002  -15.7209
            5   C8x C    30.0002  -14.3481
            6   C8x C    28.8113  -13.6618
            7   S4a S    26.4337  -13.6618
            8   N1a N    31.2073  -16.4180
            9   N1c N    25.2615  -14.3387
            10  C1b C    24.0973  -13.6666
            11  C1c C    22.9293  -14.3412
            12  C1c C    21.7630  -13.6679
            13  N1b N    20.5961  -14.3418
            14  O3c O    27.4044  -12.6912
            15  O3c O    25.4630  -12.6912
            16  C1b C    25.2614  -16.8874
            17  O1a O    22.9293  -15.7206
            18  C7a C    19.4292  -13.6682
            19  O7a O    18.2625  -14.3420
            20  O6a O    19.4290  -12.2893
            21  C1y C    17.0955  -13.6682
            22  C1x C    17.5315  -12.3518
            23  O2x O    16.4250  -11.5335
            24  C1x C    15.3047  -12.3329
            25  C1x C    15.7189  -13.6453
            26  C1b C    21.7628  -12.2893
            27  C8y C    22.9708  -11.5915
            28  C8x C    24.1528  -12.2738
            29  C8x C    25.3415  -11.5872
            30  C8x C    25.3413  -10.2145
            31  C8x C    24.1592   -9.5322
            32  C8x C    22.9705  -10.2188
            33  C1c C    24.0933  -17.5621
            34  C1a C    22.9313  -16.8913
            35  C1a C    24.0932  -18.9464
BOND        37
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     7   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    7  14 2
            15    7  15 2
            16    9  16 1
            17   11  17 1 #Up
            18   13  18 1
            19   18  19 1
            20   18  20 2
            21   21  19 1 #Up
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   21  25 1
            27   12  26 1 #Up
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   31  32 2
            34   27  32 1
            35   16  33 1
            36   33  34 1
            37   33  35 1
///
ENTRY       C08087                      Compound
NAME        Delavirdine mesylate;
            Delavirdine mesilate
FORMULA     C22H28N6O3S. CH4SO3
MASS        552.1825
REMARK      Same as: D00895
DBLINKS     CAS: 147221-93-0
            PubChem: 10287
            ChEBI: 4379
            NIKKAJI: J588.363F
ATOM        37
            1   C8y C    22.6534  -14.6534
            2   N1y N    23.8766  -15.3206
            3   C8y C    21.4654  -15.3792
            4   N5x N    22.6943  -13.2724
            5   C1x C    23.8358  -16.7135
            6   C1x C    25.0586  -14.6006
            7   C8x C    20.1780  -14.7178
            8   N1b N    21.5004  -16.7720
            9   C8x C    21.4011  -12.5991
            10  C1x C    25.1172  -17.3865
            11  C1x C    26.3460  -15.2621
            12  C8x C    20.1431  -13.3250
            13  C1c C    20.3765  -17.4976
            14  N1y N    26.3111  -16.6550
            15  C1a C    20.3417  -18.8905
            16  C1a C    19.1533  -16.8304
            17  C5a C    27.5283  -17.3279
            18  C8y C    28.7163  -16.6023
            19  O5a O    27.4934  -18.7207
            20  C8x C    28.6682  -15.2154
            21  N4x N    30.0379  -17.0690
            22  C8y C    30.0714  -14.8114
            23  C8y C    30.9099  -15.9269
            24  C8x C    32.3120  -15.9269
            25  C8x C    33.0204  -14.7000
            26  C8y C    32.3281  -13.5012
            27  C8x C    30.9159  -13.5012
            28  N1b N    33.0144  -12.3128
            29  S4a S    34.4207  -12.3128
            30  C1a C    35.8229  -12.3128
            31  O1d O    34.4207  -10.9357
            32  O1d O    34.4207  -13.7400
            33  S4a S    35.9251  -17.6433
            34  C1a C    34.5262  -17.6374
            35  O1d O    37.3236  -17.6433
            36  O1d O    35.9190  -16.2444
            37  O1d O    35.9190  -19.0419
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    9  12 2
            24   11  14 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  22 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   29  32 2
            36   33  34 1
            37   33  35 1
            38   33  36 2
            39   33  37 2
///
ENTRY       C08088                      Compound
NAME        Efavirenz
FORMULA     C14H9ClF3NO2
MASS        315.0274
REMARK      Same as: D00896
DBLINKS     CAS: 154598-52-4
            PubChem: 10288
            ChEBI: 119486
            PDB-CCD: EFZ
            NIKKAJI: J727.577C
ATOM        21
            1   C1z C    22.0907  -17.8033
            2   C8y C    20.8724  -18.4968
            3   C3b C    23.0815  -16.8124
            4   O7x O    23.3087  -18.5085
            5   C1d C    20.8724  -17.1096
            6   C8y C    20.8724  -19.8957
            7   C8x C    19.6776  -17.7974
            8   C3b C    24.0607  -15.8216
            9   C7x C    23.2970  -19.9074
            10  X   F    19.4676  -17.1039
            11  X   F    20.4935  -15.7516
            12  X   F    21.8457  -16.1130
            13  N1x N    22.0790  -20.6069
            14  C8x C    19.6776  -20.6009
            15  C8y C    18.4534  -18.4968
            16  C1y C    25.0457  -14.8248
            17  O6a O    24.5036  -20.6126
            18  C8x C    18.4534  -19.8957
            19  X   Cl   17.2352  -17.7974
            20  C1x C    26.3922  -14.4634
            21  C1x C    25.3954  -13.4783
BOND        23
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 3
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    8  16 1
            16    9  17 2
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 1
            21    9  13 1
            22   15  18 1
            23   20  21 1
///
ENTRY       C08089                      Compound
NAME        Indinavir sulfate
FORMULA     C36H47N5O4. H2SO4
MASS        711.3302
REMARK      Same as: D00897
DBLINKS     CAS: 157810-81-6
            PubChem: 10289
            NIKKAJI: J1.130.230K
ATOM        50
            1   C8y C    17.8500  -18.4100
            2   C1y C    18.9000  -17.4300
            3   C8y C    16.6600  -17.7100
            4   C8x C    17.8500  -19.8100
            5   C1y C    18.3400  -16.1700
            6   N1b N    20.0900  -18.2000
            7   C1x C    16.9400  -16.3100
            8   C8x C    15.4700  -18.4100
            9   C8x C    16.6600  -20.5100
            10  O1a O    19.0400  -14.9800
            11  C5a C    21.4200  -17.4300
            12  C8x C    15.4700  -19.8100
            13  C1c C    22.6100  -18.1300
            14  O5a O    21.4200  -16.0300
            15  C1b C    22.6100  -19.5300
            16  C1b C    23.8700  -17.4300
            17  C8y C    21.4200  -20.2300
            18  C1c C    25.0600  -18.1300
            19  C8x C    21.4200  -21.6300
            20  C8x C    20.2300  -19.5300
            21  C1b C    26.2500  -17.4300
            22  O1a O    25.0600  -19.5300
            23  C8x C    20.2300  -22.3300
            24  C8x C    19.0400  -20.2300
            25  N1y N    27.5100  -18.1300
            26  C8x C    19.0400  -21.6300
            27  C1y C    28.7000  -17.4300
            28  C1x C    27.5100  -19.5300
            29  C1x C    29.8900  -18.1300
            30  C5a C    28.7000  -16.0300
            31  C1x C    28.7000  -20.2300
            32  N1y N    29.8900  -19.5300
            33  N1b N    29.8900  -15.3300
            34  O5a O    27.5100  -15.3300
            35  C1b C    31.1500  -20.2300
            36  C1d C    31.1500  -16.0300
            37  C8y C    32.3400  -19.5300
            38  C1a C    32.4100  -16.8000
            39  C1a C    30.5200  -17.0800
            40  C1a C    31.7800  -14.8400
            41  C8x C    32.3400  -18.1300
            42  C8x C    33.5300  -20.2300
            43  C8x C    33.5300  -17.4300
            44  N5x N    34.7900  -19.5300
            45  C8x C    34.7900  -18.1300
            46  S4a S    24.2900  -22.8200
            47  O1d O    22.8900  -22.8200
            48  O1d O    25.6900  -22.8200
            49  O1d O    24.2900  -21.4200
            50  O1d O    24.2900  -24.2200
BOND        53
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   13  15 1 #Up
            15   13  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 2
            26   25  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   32  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45    5   7 1
            46    9  12 1
            47   24  26 1
            48   31  32 1
            49   44  45 2
            50   46  47 1
            51   46  48 1
            52   46  49 2
            53   46  50 2
///
ENTRY       C08090                      Compound
NAME        Dienestrol;
            Dehydrostilbestrol
FORMULA     C18H18O2
MASS        266.1307
REMARK      Same as: D00898
DBLINKS     CAS: 84-17-3
            PubChem: 10290
            ChEBI: 4518
            NIKKAJI: J150.533E
ATOM        20
            1   C2c C    21.7643  -16.3168
            2   C2c C    21.7757  -17.7091
            3   C8y C    20.5467  -15.6234
            4   C2b C    22.9759  -15.6118
            5   C8y C    22.9876  -18.4082
            6   C2b C    20.5700  -18.4082
            7   C8x C    19.3348  -16.3168
            8   C8x C    20.5467  -14.2195
            9   C1a C    22.9700  -14.2136
            10  C8x C    22.9876  -19.8064
            11  C8x C    24.1993  -17.7032
            12  C1a C    20.5757  -19.8005
            13  C8x C    18.1231  -15.6234
            14  C8x C    19.3348  -13.5145
            15  C8x C    24.2052  -20.5055
            16  C8x C    25.4169  -18.4023
            17  C8y C    18.1231  -14.2195
            18  C8y C    25.4169  -19.8005
            19  O1a O    16.9055  -13.5145
            20  O1a O    26.6288  -20.5055
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   14  17 1
            21   16  18 1
///
ENTRY       C08091                      Compound
NAME        Nelfinavir mesylate;
            Nelfinavir mesilate
FORMULA     C32H45N3O4S. CH4SO3
MASS        663.3012
REMARK      Same as: D00899
DBLINKS     CAS: 159989-65-8
            PubChem: 10291
            NIKKAJI: J710.192I
ATOM        45
            1   S4a S    32.5083  -22.9121
            2   C1a C    31.1070  -22.9121
            3   O1d O    33.9096  -22.9121
            4   O1d O    32.5083  -24.3134
            5   O1d O    32.5083  -21.5109
            6   O1a O    12.4699  -21.1605
            7   C8y C    13.6834  -21.8612
            8   C8y C    14.8970  -21.1605
            9   C8y C    16.1105  -21.8612
            10  C5a C    17.3241  -21.1605
            11  N1b N    18.5377  -21.8612
            12  C1c C    19.7512  -21.1605
            13  C1c C    20.9647  -21.8612
            14  C1b C    22.1783  -21.1605
            15  N1y N    23.3918  -21.8612
            16  C1y C    24.6055  -21.1605
            17  C1x C    25.8190  -21.8612
            18  C8x C    13.6834  -23.2625
            19  C8x C    14.8970  -23.9631
            20  C8x C    16.1105  -23.2625
            21  O5a O    17.3241  -19.7593
            22  C1b C    19.7512  -19.7592
            23  S2a S    20.9688  -19.0563
            24  C8y C    20.9688  -17.6575
            25  C8x C    22.1665  -16.9659
            26  C8x C    22.1664  -15.5646
            27  C8x C    20.9528  -14.8640
            28  C8x C    19.7551  -15.5557
            29  C8x C    19.7552  -16.9570
            30  O1a O    20.9647  -23.2624
            31  C5a C    24.6055  -19.7593
            32  O5a O    23.3811  -19.0524
            33  N1b N    25.8082  -19.0649
            34  C1d C    26.9995  -19.7527
            35  C1a C    28.2130  -20.4534
            36  C1a C    27.7001  -18.5392
            37  C1a C    26.2988  -20.9663
            38  C1x C    23.3918  -23.2625
            39  C1y C    24.6055  -23.9631
            40  C1y C    25.8190  -23.2625
            41  C1x C    24.6055  -25.3644
            42  C1x C    25.8190  -26.0650
            43  C1x C    27.0325  -25.3644
            44  C1x C    27.0325  -23.9631
            45  C1a C    14.8970  -19.7594
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16    7  18 2
            17   18  19 1
            18   19  20 2
            19   20   9 1
            20   10  21 2
            21   12  22 1 #Up
            22   22  23 1
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   24  29 1
            30   13  30 1 #Up
            31   16  31 1 #Down
            32   31  32 2
            33   31  33 1
            34   33  34 1
            35   34  35 1
            36   34  36 1
            37   34  37 1
            38   15  38 1
            39   38  39 1
            40   39  40 1
            41   17  40 1
            42   39  41 1
            43   41  42 1
            44   42  43 1
            45   43  44 1
            46   40  44 1
            47    8  45 1
///
ENTRY       C08092                      Compound
NAME        Oseltamivir
FORMULA     C16H28N2O4
MASS        312.2049
REMARK      Same as: D08306
DBLINKS     CAS: 196618-13-0
            PubChem: 10292
            ChEBI: 7798
            NIKKAJI: J871.765F
ATOM        22
            1   C1x C    20.7900  -15.5400
            2   C1y C    20.7900  -16.9400
            3   C1y C    21.9800  -17.6400
            4   C1y C    23.2400  -16.9400
            5   C2x C    23.2400  -15.5400
            6   C2y C    21.9800  -14.8400
            7   N1b N    21.9800  -19.0400
            8   C5a C    20.7900  -19.7400
            9   O5a O    19.6000  -19.0400
            10  C1a C    20.7900  -21.1400
            11  N1a N    19.6000  -17.6400
            12  O2a O    24.4300  -17.6400
            13  C1c C    25.7600  -16.9400
            14  C1b C    26.9500  -17.6400
            15  C1a C    28.1400  -16.9400
            16  C1b C    25.7600  -15.5400
            17  C1a C    26.9500  -14.8400
            18  C7a C    21.9800  -13.4400
            19  O6a O    20.7900  -12.7400
            20  O7a O    23.1700  -12.7400
            21  C1b C    24.3600  -13.4400
            22  C1a C    25.6200  -12.7400
BOND        22
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     3   7 1 #Down
            8     7   8 1
            9     8   9 2
            10    8  10 1
            11    2  11 1 #Up
            12    4  12 1 #Up
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   13  16 1
            17   16  17 1
            18    6  18 1
            19   18  19 2
            20   18  20 1
            21   20  21 1
            22   21  22 1
///
ENTRY       C08093                      Compound
NAME        Oseltamivir phosphate
FORMULA     C16H28N2O4. H3PO4
MASS        410.1818
REMARK      Same as: D00900
DBLINKS     CAS: 204255-11-8
            PubChem: 10293
            ChEBI: 7799
            NIKKAJI: J1.625.805I
ATOM        27
            1   P1b P    30.1771  -17.7820
            2   O1c O    28.7768  -17.7820
            3   O1c O    30.1771  -19.1823
            4   O1c O    31.5774  -17.7820
            5   O1c O    30.1771  -16.3817
            6   C1x C    18.4845  -16.3117
            7   C1y C    18.4845  -17.7120
            8   C1y C    19.6972  -18.4121
            9   C1y C    20.9099  -17.7120
            10  C2x C    20.9099  -16.3117
            11  C2y C    19.6972  -15.6115
            12  N1b N    19.6972  -19.8122
            13  C5a C    18.4677  -20.5223
            14  O5a O    17.2634  -19.8270
            15  C1a C    18.4679  -21.9128
            16  N1a N    17.2718  -18.4121
            17  O2a O    22.1477  -18.4121
            18  C1c C    23.3605  -17.7120
            19  C1b C    24.5731  -18.4121
            20  C1a C    25.7879  -17.7108
            21  C1b C    23.3605  -16.3119
            22  C1a C    24.5919  -15.6007
            23  C7a C    19.6972  -14.2114
            24  O6a O    18.4677  -13.5014
            25  O7a O    20.8930  -13.5208
            26  C1b C    22.0805  -14.2064
            27  C1a C    23.2722  -13.5182
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    8  12 1 #Down
            12   12  13 1
            13   13  14 2
            14   13  15 1
            15    7  16 1 #Up
            16    9  17 1 #Up
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   18  21 1
            21   21  22 1
            22   11  23 1
            23   23  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
///
ENTRY       C08094                      Compound
NAME        Rimantadine hydrochloride
FORMULA     C12H21N. HCl
MASS        215.1441
REMARK      Same as: D00901
DBLINKS     CAS: 1501-84-4
            PubChem: 10294
            NIKKAJI: J394.697E
ATOM        14
            1   C1z C    24.9898  -18.0809
            2   C1c C    24.9957  -16.8409
            3   C1x C    24.3641  -19.5663
            4   C1x C    23.9253  -18.6891
            5   C1x C    26.0542  -18.6891
            6   C1a C    23.9313  -16.2210
            7   N1a N    26.0719  -16.2327
            8   C1y C    24.3641  -20.7069
            9   C1y C    23.9253  -19.9114
            10  C1y C    26.0542  -19.9114
            11  C1x C    22.6212  -21.1806
            12  C1x C    25.5396  -21.7946
            13  C1x C    24.9898  -20.5313
            14  X   Cl   29.0018  -18.2211
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    8  11 1
            11    8  12 1
            12    9  13 1
            13    9  11 1
            14   10  12 1
            15   10  13 1
///
ENTRY       C08095                      Compound
NAME        Zanamivir
FORMULA     C12H20N4O7
MASS        332.1332
REMARK      Same as: D00902
DBLINKS     CAS: 139110-80-8
            PubChem: 10295
            ChEBI: 50663
            PDB-CCD: ZMR
            NIKKAJI: J621.505J J680.760G
ATOM        23
            1   C2x C    23.0865  -17.1533
            2   C1y C    23.0865  -18.5372
            3   C1y C    24.2889  -19.2325
            4   C1y C    25.4771  -18.5372
            5   O2x O    25.4771  -17.1533
            6   C2y C    24.2889  -16.4648
            7   N1b N    21.8905  -19.2325
            8   C2c C    20.6943  -18.5372
            9   N1a N    19.4982  -19.2325
            10  N2a N    20.6943  -17.1533
            11  C6a C    24.2904  -15.0809
            12  O6a O    25.4838  -14.3870
            13  O6a O    23.0918  -14.3841
            14  N1b N    24.2904  -21.0312
            15  C5a C    23.0918  -21.7212
            16  C1a C    23.0937  -23.1051
            17  C1c C    26.6679  -19.2255
            18  C1c C    27.8640  -18.5302
            19  C1b C    29.0601  -19.2184
            20  O1a O    30.2563  -18.5231
            21  O1a O    27.8609  -17.1463
            22  O1a O    26.6696  -20.6094
            23  O5a O    21.8918  -21.0342
BOND        23
            1    11  12 1
            2     5   6 1
            3    11  13 2
            4     6   1 2
            5     3  14 1 #Down
            6    14  15 1
            7     2   7 1 #Up
            8    15  16 1
            9     7   8 1
            10    4  17 1
            11    1   2 1
            12   17  18 1
            13    8   9 1
            14   18  19 1
            15    2   3 1
            16   19  20 1
            17    8  10 2
            18   18  21 1 #Down
            19    3   4 1
            20   17  22 1 #Up
            21    6  11 1
            22   15  23 2
            23    4   5 1
///
ENTRY       C08096            Obsolete  Compound
NAME        Transferred to D00903
///
ENTRY       C08097            Obsolete  Compound
NAME        Transferred to D00904
///
ENTRY       C08098            Obsolete  Compound
NAME        Transferred to D00905
///
ENTRY       C08099                      Compound
NAME        Cephalexin monohydrate;
            Cephalexin
FORMULA     C16H17N3O4S. H2O
MASS        365.1045
REMARK      Same as: D00906
DBLINKS     CAS: 23325-78-2
            PubChem: 10299
            ChEBI: 3535
            NIKKAJI: J2.194.820I
ATOM        25
            1   C1y C    28.7441  -14.8853
            2   N1y N    28.7441  -16.2838
            3   C2y C    29.9553  -16.9829
            4   C2y C    31.1665  -16.2838
            5   C1x C    31.1665  -14.8853
            6   S2x S    29.9553  -14.1860
            7   C1y C    27.3456  -14.8853
            8   C5x C    27.3456  -16.2838
            9   N1b N    26.1345  -14.1860
            10  C5a C    24.9231  -14.8853
            11  O5a O    24.9231  -16.2838
            12  O5x O    26.1345  -16.9829
            13  C1c C    23.7120  -14.1860
            14  C1a C    32.3963  -16.9941
            15  C6a C    29.9553  -18.3813
            16  O6a O    28.7273  -19.0904
            17  O6a O    31.1495  -19.0709
            18  C8y C    22.4814  -14.8969
            19  C8x C    21.2718  -14.1985
            20  C8x C    20.0621  -14.8969
            21  C8x C    20.0621  -16.2937
            22  C8x C    21.2718  -16.9921
            23  C8x C    22.4814  -16.2937
            24  N1a N    23.7120  -12.7829
            25  O0  O    34.1455  -15.0437
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
///
ENTRY       C08100                      Compound
NAME        Cephalothin sodium;
            Cefalotin sodium
FORMULA     C16H15N2O6S2. Na
MASS        418.0269
REMARK      Same as: D00907
DBLINKS     CAS: 58-71-9
            PubChem: 10300
            ChEBI: 3542
            NIKKAJI: J66.407C
ATOM        27
            1   C1y C    27.7362  -14.5901
            2   N1y N    27.7362  -15.9871
            3   C2y C    28.9461  -16.6856
            4   C2y C    30.1561  -15.9871
            5   C1x C    30.1561  -14.5901
            6   S2x S    28.9461  -13.8916
            7   C1y C    26.3391  -14.5901
            8   C5x C    26.3391  -15.9871
            9   N1b N    25.1293  -13.8916
            10  C5a C    23.9193  -14.5901
            11  O5a O    23.9193  -15.9871
            12  O5x O    25.1293  -16.6856
            13  C1b C    22.7094  -13.8916
            14  C1b C    31.3846  -16.6967
            15  C6a C    28.9461  -18.0826
            16  O6a O    27.7195  -18.7910
            17  O7a O    30.1391  -18.7715 #-
            18  C8y C    21.4800  -14.6018
            19  O7a O    32.5994  -15.9955
            20  C7a C    33.8101  -16.6945
            21  C1a C    35.0208  -15.9955
            22  S2x S    20.3580  -13.7702
            23  C8x C    19.2186  -14.5811
            24  C8x C    19.6377  -15.9854
            25  C8x C    21.0362  -15.9291
            26  O6a O    33.8105  -18.1174
            27  Z   Na   31.5483  -18.8171 #+
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   18  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   18  25 2
            28   20  26 2
///
ENTRY       C08101                      Compound
NAME        Cephapirin sodium;
            Cefapirin sodium;
            Sodium cefapirin
FORMULA     C17H16N3O6S2. Na
MASS        445.0378
REMARK      Same as: D00908
DBLINKS     CAS: 24356-60-3
            PubChem: 10301
            ChEBI: 3545
            NIKKAJI: J16.819J
ATOM        29
            1   C1y C    28.3965  -15.2359
            2   N1y N    28.3965  -16.6345
            3   C2y C    29.6078  -17.3337
            4   C2y C    30.8191  -16.6345
            5   C1x C    30.8191  -15.2359
            6   S2x S    29.6078  -14.5367
            7   C1y C    26.9979  -15.2359
            8   C5x C    26.9979  -16.6345
            9   N1b N    25.7868  -14.5367
            10  C5a C    24.5755  -15.2359
            11  O5a O    24.5755  -16.6345
            12  O5x O    25.7868  -17.3337
            13  C1b C    23.3643  -14.5367
            14  C1b C    32.0489  -17.3448
            15  C6a C    29.6078  -18.7322
            16  O6a O    28.3798  -19.4414
            17  O7a O    30.8020  -19.4219 #-
            18  S2a S    22.1335  -15.2477
            19  O7a O    33.2650  -16.6429
            20  C7a C    34.4770  -17.3426
            21  C1a C    35.6890  -16.6429
            22  O6a O    34.4774  -18.7671
            23  C8y C    20.9394  -14.5589
            24  C8x C    20.9388  -13.1737
            25  C8x C    19.7247  -12.4733
            26  N5x N    18.5112  -13.1746
            27  C8x C    18.5118  -14.5599
            28  C8x C    19.7258  -15.2602
            29  Z   Na   32.2128  -19.4675 #+
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   14  19 1
            21   19  20 1
            22   20  21 1
            23   20  22 2
            24   18  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
///
ENTRY       C08102                      Compound
NAME        Cefamandole nafate
FORMULA     C19H17N6O6S2. Na
MASS        512.0549
REMARK      Same as: D00909
DBLINKS     CAS: 42540-40-9
            PubChem: 10302
            ChEBI: 3481
            NIKKAJI: J16.603K
ATOM        34
            1   C1y C    27.2789  -15.2374
            2   N1y N    27.2789  -16.6363
            3   C2y C    28.4903  -17.3354
            4   C2y C    29.7016  -16.6363
            5   C1x C    29.7016  -15.2374
            6   S2x S    28.4903  -14.5381
            7   C1y C    25.8801  -15.2374
            8   C5x C    25.8801  -16.6363
            9   N1b N    24.6689  -14.5381
            10  C5a C    23.4575  -15.2374
            11  O5a O    23.4575  -16.6363
            12  O5x O    24.6689  -17.3354
            13  C1c C    22.2461  -14.5381
            14  C1b C    30.9315  -17.3466
            15  C6a C    28.4903  -18.7339
            16  O6a O    27.2622  -19.4431
            17  O7a O    29.6846  -19.4236 #-
            18  C8y C    21.0152  -15.2491
            19  C8x C    19.8054  -14.5506
            20  C8x C    18.5955  -15.2491
            21  C8x C    18.5955  -16.6462
            22  C8x C    19.8054  -17.3446
            23  C8x C    21.0152  -16.6462
            24  O2a O    22.2461  -13.1348
            25  S2a S    32.1478  -16.6447
            26  C8y C    33.3588  -17.3441
            27  N5x N    33.7959  -18.6706
            28  N5x N    35.1958  -18.6685
            29  N5x N    35.6262  -17.3368
            30  N4y N    34.4926  -16.5158
            31  C7a C    21.0421  -12.4397
            32  O6a O    19.8361  -13.1361
            33  C1a C    34.4898  -15.1069
            34  Z   Na   31.0602  -19.4486 #+
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   24  31 1
            35   31  32 2
            36   30  33 1
///
ENTRY       C08103                      Compound
NAME        Cefmetazole
FORMULA     C15H17N7O5S3
MASS        471.0453
REMARK      Same as: D00910
DBLINKS     CAS: 56796-20-4
            PubChem: 10303
            ChEBI: 3489
            NIKKAJI: J14.542D
ATOM        30
            1   C1y C    27.8723  -15.3094
            2   N1y N    27.8723  -16.6803
            3   C2y C    29.0595  -17.3655
            4   C2y C    30.2467  -16.6803
            5   C1x C    30.2467  -15.3094
            6   S2x S    29.0595  -14.6240
            7   C1z C    26.5014  -15.3094
            8   C5x C    26.5014  -16.6803
            9   N1b N    25.3144  -14.6240
            10  C5a C    24.1271  -15.3094
            11  O5a O    24.1271  -16.6803
            12  O5x O    25.3144  -17.3655
            13  C1b C    22.9400  -14.6240
            14  C1b C    31.4520  -17.3765
            15  C6a C    29.0595  -18.7361
            16  O6a O    27.8558  -19.4312
            17  O6a O    30.2300  -19.4120
            18  S2a S    21.7337  -15.3209
            19  C1b C    20.5480  -14.6362
            20  S2a S    32.6439  -16.6885
            21  C8y C    33.8308  -17.3740
            22  N5x N    34.2964  -18.6621
            23  N5x N    35.6675  -18.6905
            24  N5x N    36.0517  -17.3037
            25  N4y N    34.9180  -16.5315
            26  O2a O    26.5014  -13.1156
            27  C1a C    27.6860  -12.4316
            28  C1a C    34.9180  -15.1355
            29  C3b C    19.3287  -15.3399
            30  N3a N    18.1185  -16.0385
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28    7  26 1 #Down
            29   26  27 1
            30   25  28 1
            31   19  29 1
            32   29  30 3
///
ENTRY       C08104                      Compound
NAME        Cefmetazole sodium
FORMULA     C15H16N7O5S3. Na
MASS        493.0273
REMARK      Same as: D00911
DBLINKS     CAS: 56796-39-5
            PubChem: 10304
            ChEBI: 3490
            NIKKAJI: J67.779E
ATOM        31
            1   C1y C    27.9020  -15.3573
            2   N1y N    27.9020  -16.7262
            3   C2y C    29.0875  -17.4104
            4   C2y C    30.2730  -16.7262
            5   C1x C    30.2730  -15.3573
            6   S2x S    29.0875  -14.6729
            7   C1z C    26.5331  -15.3573
            8   C5x C    26.5331  -16.7262
            9   N1b N    25.3478  -14.6729
            10  C5a C    24.1623  -15.3573
            11  O5a O    24.1623  -16.7262
            12  O5x O    25.3478  -17.4104
            13  C1b C    22.9769  -14.6729
            14  C1b C    31.4765  -17.4214
            15  C6a C    29.0875  -18.7791
            16  O6a O    27.8855  -19.4732
            17  O7a O    30.2563  -19.4540 #-
            18  S2a S    21.7723  -15.3688
            19  C1b C    20.5883  -14.6851
            20  S2a S    32.6667  -16.7344
            21  C8y C    33.8519  -17.4189
            22  N5x N    34.3168  -18.7052
            23  N5x N    35.6859  -18.6634
            24  N5x N    36.0696  -17.3487
            25  N4y N    34.9375  -16.5777
            26  O2a O    26.5331  -13.1667
            27  C1a C    27.7160  -12.4837
            28  C1a C    34.9375  -15.1837
            29  C3b C    19.3708  -15.3878
            30  N3a N    18.1624  -16.0854
            31  Z   Na   31.8039  -19.4319 #+
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   21  25 1
            28    7  26 1 #Down
            29   26  27 1
            30   25  28 1
            31   19  29 1
            32   29  30 3
///
ENTRY       C08105                      Compound
NAME        Cefonicid sodium
FORMULA     C18H16N6O8S3. 2Na
MASS        585.9987
REMARK      Same as: D00912
DBLINKS     CAS: 61270-78-8
            PubChem: 10305
            ChEBI: 3492
            NIKKAJI: J18.084J
ATOM        37
            1   C1y C    25.8856  -14.8911
            2   N1y N    25.8856  -16.2901
            3   C2y C    27.0972  -16.9895
            4   C2y C    28.3089  -16.2901
            5   C1x C    28.3089  -14.8911
            6   S2x S    27.0972  -14.1916
            7   C1y C    24.4865  -14.8911
            8   C5x C    24.4865  -16.2901
            9   N1b N    23.2751  -14.1916
            10  C5a C    22.0633  -14.8911
            11  O5a O    22.0633  -16.2901
            12  O5x O    23.2751  -16.9895
            13  C1c C    20.8517  -14.1916
            14  C1b C    29.5391  -17.0006
            15  C6a C    27.0972  -18.3883
            16  O6a O    25.8688  -19.0978
            17  O7a O    28.2919  -19.0783 #-
            18  C8y C    19.6206  -14.9027
            19  C8x C    18.4104  -14.2040
            20  C8x C    17.2003  -14.9027
            21  C8x C    17.2003  -16.2999
            22  C8x C    18.4104  -16.9987
            23  C8x C    19.6206  -16.2999
            24  O1a O    20.8517  -12.7878
            25  S2a S    30.7556  -16.2985
            26  C8y C    31.9670  -16.9982
            27  N5x N    32.3909  -18.2439
            28  N5x N    33.7905  -18.2743
            29  N5x N    34.2521  -16.9526
            30  N4y N    33.1376  -16.1053
            31  C1b C    33.1363  -14.6948
            32  S4a S    34.3332  -14.0024
            33  O1d O    35.5461  -13.3022 #-
            34  O1d O    33.6284  -12.7824
            35  O1d O    35.0295  -15.2075
            36  Z   Na   37.0430  -13.3045 #+
            37  Z   Na   29.8201  -19.1801 #+
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   13  24 1 #Up
            27   14  25 1
            28   25  26 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   26  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   32  34 2
            38   32  35 2
///
ENTRY       C08106                      Compound
NAME        Cefoxitin sodium
FORMULA     C16H16N3O7S2. Na
MASS        449.0327
REMARK      Same as: D00913
DBLINKS     CAS: 33564-30-6
            PubChem: 10306
            NIKKAJI: J17.424F
ATOM        29
            1   C1y C    27.7460  -15.3839
            2   N1y N    27.7460  -16.7490
            3   C2y C    28.9282  -17.4313
            4   C2y C    30.1103  -16.7490
            5   C1x C    30.1103  -15.3839
            6   S2x S    28.9282  -14.7015
            7   C1z C    26.3810  -15.3839
            8   C5x C    26.3810  -16.7490
            9   N1b N    25.1991  -14.7015
            10  C5a C    24.0170  -15.3839
            11  O5a O    24.0170  -16.7490
            12  O5x O    25.1991  -17.4313
            13  C1b C    22.8349  -14.7015
            14  C1b C    31.3105  -17.4423
            15  C6a C    28.9282  -18.7961
            16  O6a O    27.7296  -19.4882
            17  O7a O    30.0936  -19.4691 #-
            18  O2a O    26.3810  -13.1996
            19  C1a C    27.5605  -12.5184
            20  O7a O    32.4981  -16.7572
            21  C7a C    33.6988  -17.4511
            22  N1a N    34.8804  -16.7695
            23  O6a O    33.6985  -18.8617
            24  C8y C    21.6426  -15.3894
            25  S2x S    20.5184  -14.5554
            26  C8x C    19.3798  -15.3651
            27  C8x C    19.7979  -16.6982
            28  C8x C    21.1950  -16.7125
            29  Z   Na   31.5699  -19.4600 #+
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19    7  18 1 #Down
            20   18  19 1
            21   14  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 2
            25   13  24 1
            26   24  25 1
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   24  28 2
///
ENTRY       C08107                      Compound
NAME        Cefuroxime axetil;
            Cefuroxime 1-acetoxyethyl ester
FORMULA     C20H22N4O10S
MASS        510.1057
REMARK      Same as: D00914
DBLINKS     CAS: 64544-07-6
            PubChem: 10307
            NIKKAJI: J111.110H
ATOM        35
            1   C1y C    32.5083  -18.1276
            2   N1y N    32.5083  -19.4964
            3   C2y C    33.6941  -20.1808
            4   C2y C    34.8795  -19.4964
            5   C1x C    34.8795  -18.1276
            6   S2x S    33.6941  -17.4431
            7   C1y C    31.1394  -18.1276
            8   C5x C    31.1394  -19.4964
            9   N1b N    29.9541  -17.4431
            10  C5a C    28.7685  -18.1276
            11  O5a O    28.7685  -19.4964
            12  O5x O    29.9541  -20.1808
            13  C2c C    27.5829  -17.4431
            14  C1b C    36.0830  -20.1918
            15  C7a C    33.6941  -22.5791
            16  O7a O    32.4919  -23.2732
            17  O6a O    34.8628  -23.2540
            18  C8y C    26.3785  -18.1390
            19  O2x O    25.2490  -17.3437
            20  C8x C    24.1392  -18.1723
            21  C8x C    24.5841  -19.4839
            22  C8x C    25.9690  -19.4663
            23  N2b N    27.5828  -16.0534
            24  O7a O    37.2854  -19.4981
            25  C7a C    38.4474  -20.1696
            26  N1a N    39.6174  -19.4943
            27  O6a O    38.4470  -21.5454
            28  C1c C    31.3137  -22.5927
            29  O7a O    30.1591  -23.2590
            30  C7a C    28.9862  -22.5815
            31  C1a C    27.8220  -23.2532
            32  C1a C    31.3134  -21.1994
            33  O6a O    28.9864  -21.1993
            34  O2a O    28.8038  -15.3478
            35  C1a C    28.8038  -13.9498
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 1
            18   15  17 2
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
            25   13  23 2
            26   14  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   16  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   28  32 1
            35   30  33 2
            36   23  34 1
            37   34  35 1
///
ENTRY       C08108                      Compound
NAME        Cefuroxime sodium
FORMULA     C16H15N4O8S. Na
MASS        446.0508
REMARK      Same as: D00915
DBLINKS     CAS: 56238-63-2
            PubChem: 10308
            NIKKAJI: J296.618B
ATOM        30
            1   C1y C    32.5419  -18.5667
            2   N1y N    32.5419  -19.9625
            3   C2y C    33.7511  -20.6604
            4   C2y C    34.9599  -19.9625
            5   C1x C    34.9599  -18.5667
            6   S2x S    33.7511  -17.8687
            7   C1y C    31.1459  -18.5667
            8   C5x C    31.1459  -19.9625
            9   N1b N    29.9372  -17.8687
            10  C5a C    28.7282  -18.5667
            11  O5a O    28.7282  -19.9625
            12  O5x O    29.9372  -20.6604
            13  C2c C    27.5191  -17.8687
            14  C1b C    36.1872  -20.6716
            15  C6a C    33.7511  -22.0561
            16  O6a O    32.5251  -22.7640
            17  O7a O    34.9429  -22.7445 #-
            18  C8y C    26.2909  -18.5783
            19  O2x O    25.1392  -17.7673
            20  C8x C    24.0074  -18.6123
            21  C8x C    24.4611  -19.9498
            22  C8x C    25.8734  -19.9317
            23  N2b N    27.5190  -16.4515
            24  O7a O    37.4133  -19.9642
            25  C7a C    38.5983  -20.6490
            26  N1a N    39.7915  -19.9604
            27  O6a O    38.5979  -22.0520
            28  O2a O    28.7244  -15.7554
            29  C1a C    28.7244  -14.3555
            30  Z   Na   36.2578  -22.6787 #+
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 2
            25   13  23 2
            26   14  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 2
            30   23  28 1
            31   28  29 1
///
ENTRY       C08109                      Compound
NAME        Loracarbef monohydrate
FORMULA     C16H16ClN3O4. H2O
MASS        367.0935
REMARK      Same as: D00916
DBLINKS     CAS: 121961-22-6
            PubChem: 10309
            NIKKAJI: J2.765.404E
ATOM        25
            1   N1y N    28.1933  -19.4310
            2   C1y C    28.1933  -18.0246
            3   C5x C    26.7869  -19.4310
            4   C2y C    29.4072  -20.1372
            5   C1y C    26.7869  -18.0246
            6   C1x C    29.4072  -17.3301
            7   O5x O    25.7890  -20.4231
            8   C2y C    30.6152  -19.4310
            9   C6a C    29.4072  -21.5319
            10  N1b N    25.5789  -17.3360
            11  C1x C    30.6152  -18.0246
            12  X   Cl   31.8233  -20.1372
            13  O6a O    28.1933  -22.2205
            14  O6a O    30.6093  -22.2205
            15  C5a C    24.3652  -18.0363
            16  C1c C    23.1512  -17.3418
            17  O5a O    24.3592  -19.4369
            18  C8y C    21.9432  -18.0421
            19  N1a N    23.1455  -15.9412
            20  C8x C    21.9432  -19.4427
            21  C8x C    20.7295  -17.3418
            22  C8x C    20.7295  -20.1489
            23  C8x C    19.5215  -18.0421
            24  C8x C    19.5215  -19.4427
            25  O0  O    33.7482  -17.3127
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13    9  14 2
            14   10  15 1
            15   15  16 1
            16   15  17 2
            17   16  18 1
            18   16  19 1 #Up
            19   18  20 1
            20   18  21 2
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24    3   5 1
            25    8  11 1
            26   23  24 2
///
ENTRY       C08110                      Compound
NAME        Cefdinir
FORMULA     C14H13N5O5S2
MASS        395.0358
REMARK      Same as: D00917
DBLINKS     CAS: 91832-40-5
            PubChem: 10310
            ChEBI: 3485
            NIKKAJI: J227.563E
ATOM        26
            1   C1y C    33.9146  -17.8867
            2   N1y N    33.9146  -19.2779
            3   C2y C    35.1195  -19.9733
            4   C2y C    36.3244  -19.2779
            5   C1x C    36.3244  -17.8867
            6   S2x S    35.1195  -17.1910
            7   C1y C    32.5234  -17.8867
            8   C5x C    32.5234  -19.2779
            9   N1b N    31.3186  -17.1910
            10  C5a C    30.1136  -17.8867
            11  O5a O    30.1136  -19.2779
            12  O5x O    31.3186  -19.9733
            13  C2c C    28.9087  -17.1910
            14  C2b C    37.5477  -19.9844
            15  C8y C    27.6846  -17.8982
            16  C2a C    38.7574  -19.2863
            17  C8x C    26.5604  -17.0563
            18  S2x S    25.4080  -17.8651
            19  C8y C    25.8209  -19.2109
            20  N5x N    27.2285  -19.2341
            21  N2b N    28.9086  -15.7784
            22  C6a C    35.1195  -21.3873
            23  O6a O    33.9107  -22.0851
            24  O6a O    36.3409  -22.0923
            25  N1a N    24.9649  -20.3491
            26  O1b O    30.1304  -15.0732
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 2
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24    3  22 1
            25   22  23 2
            26   22  24 1
            27   19  25 1
            28   21  26 1
///
ENTRY       C08111                      Compound
NAME        Cefepime
FORMULA     C19H24N6O5S2
MASS        480.125
REMARK      Same as: D02376
DBLINKS     CAS: 88040-23-7
            PubChem: 10311
            ChEBI: 478164
            NIKKAJI: J39.157C
ATOM        32
            1   C1y C    26.0887  -18.8746
            2   N1y N    26.0887  -20.2664
            3   C2y C    27.2941  -20.9622
            4   C2y C    28.4994  -20.2664
            5   C1x C    28.4994  -18.8746
            6   S2x S    27.2941  -18.1787
            7   C1y C    24.6968  -18.8746
            8   C5x C    24.6968  -20.2664
            9   N1b N    23.4918  -18.1787
            10  C5a C    22.2863  -18.8746
            11  O5a O    22.2863  -20.2664
            12  O5x O    23.4918  -20.9622
            13  C2c C    21.0809  -18.1787
            14  C1b C    29.7233  -20.9733
            15  C8y C    19.8563  -18.8862
            16  N2y N    30.9336  -20.2748 #+
            17  C8x C    18.7452  -18.0258
            18  S2x S    17.5793  -18.8158
            19  C8y C    17.9705  -20.1686
            20  N5x N    19.3779  -20.2149
            21  N2b N    21.0808  -16.7655
            22  C6a C    27.2941  -22.3706
            23  O7a O    28.5101  -23.0726 #-
            24  O6a O    26.0798  -23.0718
            25  C1x C    30.9338  -18.8628
            26  C1x C    32.2764  -20.7113
            27  C1x C    33.1064  -19.5690
            28  C1x C    32.2767  -18.4266
            29  C1a C    30.9336  -21.6780
            30  N1a N    17.1422  -21.2751
            31  O2a O    22.2702  -16.0793
            32  C1a C    22.2705  -14.7000
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   15  20 1
            23   13  21 2
            24    3  22 1
            25   22  23 1
            26   22  24 2
            27   16  25 1
            28   16  26 1
            29   26  27 1
            30   27  28 1
            31   25  28 1
            32   16  29 1
            33   19  30 1
            34   21  31 1
            35   31  32 1
///
ENTRY       C08112                      Compound
NAME        Cefoperazone sodium
FORMULA     C25H26N9O8S2. Na
MASS        667.1243
REMARK      Same as: D00918
DBLINKS     CAS: 62893-20-3
            PubChem: 10312
            NIKKAJI: J37.217J
ATOM        45
            1   C1y C    29.6210  -17.0917
            2   N1y N    29.6210  -18.4695
            3   C2y C    30.8142  -19.1582
            4   C2y C    32.0074  -18.4695
            5   C1x C    32.0074  -17.0917
            6   S2x S    30.8142  -16.4028
            7   C1y C    28.2431  -17.0917
            8   C5x C    28.2431  -18.4695
            9   N1b N    27.0501  -16.4028
            10  C5a C    25.8567  -17.0917
            11  O5a O    25.8567  -18.4695
            12  O5x O    27.0501  -19.1582
            13  C1c C    24.6636  -16.4028
            14  C1b C    33.2189  -19.1692
            15  C6a C    30.8142  -20.5357
            16  O6a O    29.6044  -21.2343
            17  O7a O    31.9907  -21.2151 #-
            18  N1b N    23.4511  -17.1031
            19  C5a C    22.2594  -16.4150
            20  N1y N    21.0677  -17.1031
            21  S2a S    34.4169  -18.4777
            22  C8y C    35.6098  -19.1667
            23  N5x N    35.9908  -20.4873
            24  N5x N    37.3686  -20.5373
            25  N5x N    37.8420  -19.2425
            26  N4y N    36.7567  -18.3922
            27  O5a O    22.2595  -15.0376
            28  C5x C    19.8845  -16.4200
            29  C5x C    18.6909  -17.1089
            30  N1y N    18.6908  -18.4872
            31  C1x C    19.8741  -19.1703
            32  C1x C    21.0676  -18.4814
            33  O5x O    19.8845  -15.0378
            34  O5x O    17.4790  -16.4090
            35  C1b C    17.4826  -19.1849
            36  C1a C    16.2944  -18.4991
            37  C1a C    36.7359  -16.9955
            38  C8y C    24.6638  -14.9712
            39  C8x C    25.8698  -14.2750
            40  C8x C    25.8698  -12.8707
            41  C8y C    24.6538  -12.1685
            42  C8x C    23.4478  -12.8647
            43  C8x C    23.4477  -14.2689
            44  O1a O    24.6539  -10.7583
            45  Z   Na   33.3991  -21.2043 #+
BOND        48
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16    3  15 1
            17   15  16 2
            18   15  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   14  21 1
            23   21  22 1
            24   22  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   22  26 1
            29   19  27 2
            30   20  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   20  32 1
            36   28  33 2
            37   29  34 2
            38   30  35 1
            39   35  36 1
            40   26  37 1
            41   38  39 2
            42   39  40 1
            43   40  41 2
            44   41  42 1
            45   42  43 2
            46   38  43 1
            47   41  44 1
            48   13  38 1 #Down
///
ENTRY       C08113                      Compound
NAME        Cefotaxime sodium
FORMULA     C16H16N5O7S2. Na
MASS        477.0389
REMARK      Same as: D00919
DBLINKS     CAS: 64485-93-4
            PubChem: 10313
            ChEBI: 3498
            NIKKAJI: J19.801C
ATOM        31
            1   C1y C    32.7369  -18.5219
            2   N1y N    32.7369  -19.9200
            3   C2y C    33.9255  -20.6192
            4   C2y C    35.1140  -19.9200
            5   C1x C    35.1140  -18.5219
            6   S2x S    33.9255  -17.8227
            7   C1y C    31.3388  -18.5219
            8   C5x C    31.3388  -19.9200
            9   N1b N    30.0803  -17.8227
            10  C5a C    28.8918  -18.5219
            11  O5a O    28.8918  -19.9200
            12  O5x O    30.0803  -20.6192
            13  C2c C    27.7033  -17.8227
            14  C1b C    36.3724  -20.6192
            15  C8y C    26.4449  -18.5219
            16  C8x C    25.3962  -17.6828
            17  S2x S    24.2077  -18.4519
            18  C8y C    24.6272  -19.8502
            19  N5x N    26.0254  -19.8502
            20  N2b N    27.7033  -16.4244
            21  C6a C    33.9255  -22.0174
            22  O7a O    35.1140  -22.7166 #-
            23  O6a O    32.6671  -22.7166
            24  N1a N    23.7882  -20.9687
            25  O7a O    37.5760  -19.8974
            26  C7a C    38.7955  -20.5748
            27  C1a C    39.9787  -19.8650
            28  O6a O    38.7487  -21.9748
            29  O2a O    28.9018  -15.7388
            30  C1a C    28.9018  -14.3405
            31  Z   Na   36.5122  -22.7166 #+
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   18  24 1
            27   14  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   20  29 1
            32   29  30 1
///
ENTRY       C08114                      Compound
NAME        Cefpodoxime
FORMULA     C15H17N5O6S2
MASS        427.062
REMARK      Same as: D07650
DBLINKS     CAS: 80210-62-4
            PubChem: 10314
            NIKKAJI: J126.228I
ATOM        28
            1   C1y C    33.3280  -17.8187
            2   N1y N    33.3280  -19.2161
            3   C2y C    34.5159  -19.9149
            4   C2y C    35.7038  -19.2161
            5   C1x C    35.7038  -17.8187
            6   S2x S    34.5159  -17.1199
            7   C1y C    31.9305  -17.8187
            8   C5x C    31.9305  -19.2161
            9   N1b N    30.6726  -17.1199
            10  C5a C    29.4847  -17.8187
            11  O5a O    29.4847  -19.2161
            12  O5x O    30.6726  -19.9149
            13  C2c C    28.2968  -17.1199
            14  C1b C    36.9617  -19.9149
            15  C8y C    27.0389  -17.8187
            16  C8x C    25.9907  -16.9800
            17  S2x S    24.8029  -17.7487
            18  C8y C    25.2222  -19.1462
            19  N5x N    26.6196  -19.1462
            20  N2b N    28.2968  -15.7221
            21  N1a N    24.3836  -20.2642
            22  O2a O    38.1579  -19.1978
            23  C1a C    39.3764  -19.8748
            24  C6a C    34.5158  -21.3518
            25  O6a O    33.2892  -22.0599
            26  O6a O    35.7515  -22.0654
            27  O2a O    29.4874  -15.0414
            28  C1a C    29.4874  -13.6414
BOND        30
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23   18  21 1
            24   14  22 1
            25   22  23 1
            26    3  24 1
            27   24  25 2
            28   24  26 1
            29   20  27 1
            30   27  28 1
///
ENTRY       C08115                      Compound
NAME        Cefpodoxime proxetil
FORMULA     C21H27N5O9S2
MASS        557.125
REMARK      Same as: D00920
DBLINKS     CAS: 87239-81-4
            PubChem: 10315
            ChEBI: 3505
            NIKKAJI: J227.713A
ATOM        37
            1   C1y C    31.5357  -18.0538
            2   N1y N    31.5357  -19.4279
            3   C2y C    32.7037  -20.1150
            4   C2y C    33.8718  -19.4279
            5   C1x C    33.8718  -18.0538
            6   S2x S    32.7037  -17.3667
            7   C1y C    30.1615  -18.0538
            8   C5x C    30.1615  -19.4279
            9   N1b N    28.9246  -17.3667
            10  C5a C    27.7566  -18.0538
            11  O5a O    27.7566  -19.4279
            12  O5x O    28.9246  -20.1150
            13  C2c C    26.5885  -17.3667
            14  C1b C    35.1087  -20.1150
            15  C8y C    25.3516  -18.0538
            16  C8x C    24.3210  -17.2292
            17  S2x S    23.1530  -17.9850
            18  C8y C    23.5652  -19.3592
            19  N5x N    24.9393  -19.3592
            20  N2b N    26.5885  -15.9923
            21  C7a C    32.7037  -22.4510
            22  O7a O    33.8718  -23.1382
            23  O6a O    31.4670  -23.1382
            24  N1a N    22.7407  -20.4585
            25  O2a O    36.2849  -19.4099
            26  C1a C    37.4830  -20.0756
            27  C1c C    35.0653  -22.4619
            28  O7a O    36.2218  -23.1423
            29  C1a C    35.0082  -21.0753
            30  C7a C    37.4061  -22.4712
            31  O7a O    38.6051  -23.1769
            32  C1c C    39.7910  -22.5057
            33  O6a O    37.4171  -21.0749
            34  C1a C    40.9686  -23.1992
            35  C1a C    39.8027  -21.1437
            36  O2a O    27.7737  -15.3143
            37  C1a C    27.7737  -13.9165
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15    4  14 1
            16   13  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 1
            20   18  19 2
            21   15  19 1
            22   13  20 2
            23    3  21 1
            24   21  22 1
            25   21  23 2
            26   18  24 1
            27   14  25 1
            28   25  26 1
            29   22  27 1
            30   27  28 1
            31   27  29 1
            32   28  30 1
            33   30  31 1
            34   31  32 1
            35   30  33 2
            36   32  34 1
            37   32  35 1
            38   20  36 1
            39   36  37 1
///
ENTRY       C08116            Obsolete  Compound
NAME        Transferred to D00921
///
ENTRY       C08117                      Compound
NAME        Ceftibuten
FORMULA     C15H14N4O6S2
MASS        410.0355
REMARK      Same as: D00922
DBLINKS     CAS: 97519-39-6
            PubChem: 10317
            ChEBI: 3510
            NIKKAJI: J227.557K
ATOM        27
            1   C1y C    40.4500  -19.9071
            2   N1y N    40.4500  -21.3027
            3   C2y C    41.6589  -22.0005
            4   C2x C    42.8675  -21.3027
            5   C1x C    42.8675  -19.9071
            6   S2x S    41.6589  -19.2091
            7   C1y C    39.0542  -19.9071
            8   C5x C    39.0542  -21.3027
            9   N1b N    37.8456  -19.2091
            10  C5a C    36.6368  -19.9071
            11  O5a O    36.6368  -21.3027
            12  O5x O    37.8456  -22.0005
            13  C2c C    35.4279  -19.2091
            14  C8y C    34.1999  -19.9186
            15  C8x C    33.0719  -19.0740
            16  S2x S    31.9159  -19.8854
            17  C8y C    32.3302  -21.2355
            18  N5x N    33.7423  -21.1885
            19  C2b C    35.4278  -17.7919
            20  C6a C    41.6589  -23.4190
            21  O6a O    40.4461  -24.1190
            22  O6a O    42.8841  -24.1263
            23  N1a N    31.4713  -22.3775
            24  C1b C    36.6083  -17.1103
            25  C6a C    36.6084  -15.7106
            26  O6a O    37.8074  -15.0182
            27  O6a O    35.3779  -15.0001
BOND        29
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   13  19 2
            22    3  20 1
            23   20  21 2
            24   20  22 1
            25   17  23 1
            26   19  24 1
            27   24  25 1
            28   25  26 2
            29   25  27 1
///
ENTRY       C08118                      Compound
NAME        Ceftizoxime sodium
FORMULA     C13H12N5O5S2. Na
MASS        405.0178
REMARK      Same as: D00923
DBLINKS     CAS: 68401-82-1
            PubChem: 10318
            ChEBI: 3512
            NIKKAJI: J18.749F
ATOM        26
            1   C1y C    27.6080  -19.5371
            2   N1y N    27.6080  -20.9253
            3   C2y C    28.8104  -21.6194
            4   C2x C    30.0126  -20.9253
            5   C1x C    30.0126  -19.5371
            6   S2x S    28.8104  -18.8430
            7   C1y C    26.2197  -19.5371
            8   C5x C    26.2197  -20.9253
            9   N1b N    25.0177  -18.8430
            10  C5a C    23.8153  -19.5371
            11  O5a O    23.8153  -20.9253
            12  O5x O    25.0177  -21.6194
            13  C2c C    22.6129  -18.8430
            14  C8y C    21.3915  -19.5486
            15  C8x C    20.2618  -18.7188
            16  S2x S    19.1187  -19.5352
            17  C8y C    19.5420  -20.9444
            18  N5x N    20.9465  -20.9559
            19  N2b N    22.6128  -17.4334
            20  C6a C    28.8104  -23.0244
            21  O7a O    30.0233  -23.7246 #-
            22  O6a O    27.5991  -23.7238
            23  N1a N    18.7389  -22.0720
            24  O2a O    23.8170  -16.7379
            25  C1a C    23.8173  -15.3206
            26  Z   Na   31.4829  -23.6730 #+
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     1   7 1
            8     7   8 1
            9     2   8 1
            10    7   9 1 #Up
            11    9  10 1
            12   10  11 2
            13    8  12 2
            14   10  13 1
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   14  18 1
            21   13  19 2
            22    3  20 1
            23   20  21 1
            24   20  22 2
            25   17  23 1
            26   19  24 1
            27   24  25 1
///
ENTRY       C08119            Obsolete  Compound
NAME        Transferred to D00924
///
ENTRY       C08120            Obsolete  Compound
NAME        Transferred to D00925
///
ENTRY       C08121            Obsolete  Compound
NAME        Transferred to D00926
///
ENTRY       C08122                      Compound
NAME        Bacampicillin
FORMULA     C21H27N3O7S
MASS        465.157
REMARK      Same as: D07487
DBLINKS     CAS: 50972-17-3
            PubChem: 10322
            ChEBI: 2968
            NIKKAJI: J14.626I
ATOM        32
            1   C1y C    25.2468  -14.2385
            2   C5x C    25.2468  -15.6431
            3   N1y N    26.6514  -15.6431
            4   C1y C    26.6514  -14.2385
            5   C1y C    27.9857  -16.0644
            6   C1z C    28.8283  -14.9407
            7   S2x S    27.9857  -13.8171
            8   C1a C    29.8117  -15.9240
            9   C1a C    29.8117  -13.9575
            10  C7a C    28.4773  -17.3987
            11  O7a O    29.8818  -17.3987
            12  O6a O    27.6344  -18.5223
            13  N1b N    24.0529  -13.5362
            14  C5a C    22.8590  -14.2385
            15  O5x O    24.0529  -16.3453
            16  O5a O    22.8590  -15.6431
            17  C1c C    21.6398  -13.5411
            18  C8y C    20.4476  -14.2362
            19  N1a N    21.6398  -12.1401
            20  C8x C    19.2342  -13.5357
            21  C8x C    18.0209  -14.2362
            22  C8x C    18.0209  -15.6372
            23  C8x C    19.2342  -16.3377
            24  C8x C    20.4476  -15.6372
            25  C1c C    30.5996  -18.6417
            26  O7a O    31.9928  -18.6414
            27  C1a C    29.9059  -19.8435
            28  C7a C    32.7005  -17.4150
            29  O7a O    34.0931  -17.4149
            30  O6a O    32.0061  -16.2129
            31  C1b C    34.7852  -16.2158
            32  C1a C    36.1932  -16.2156
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   11  25 1
            28   25  26 1
            29   25  27 1
            30   26  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1
///
ENTRY       C08123                      Compound
NAME        Bacampicillin hydrochloride
FORMULA     C21H27N3O7S. HCl
MASS        501.1336
REMARK      Same as: D00927
DBLINKS     CAS: 37661-08-8
            PubChem: 10323
            ChEBI: 2969
            NIKKAJI: J262.985B
ATOM        33
            1   C1y C    25.2468  -14.2385
            2   C5x C    25.2468  -15.6431
            3   N1y N    26.6514  -15.6431
            4   C1y C    26.6514  -14.2385
            5   C1y C    27.9857  -16.0644
            6   C1z C    28.8283  -14.9407
            7   S2x S    27.9857  -13.8171
            8   C1a C    29.8117  -15.9240
            9   C1a C    29.8117  -13.9575
            10  C7a C    28.4773  -17.3987
            11  O7a O    29.8818  -17.3987
            12  O6a O    27.6344  -18.5223
            13  N1b N    24.0529  -13.5362
            14  C5a C    22.8590  -14.2385
            15  O5x O    24.0529  -16.3453
            16  O5a O    22.8590  -15.6431
            17  C1c C    21.6398  -13.5411
            18  C8y C    20.4476  -14.2362
            19  N1a N    21.6398  -12.1401
            20  C8x C    19.2342  -13.5357
            21  C8x C    18.0209  -14.2362
            22  C8x C    18.0209  -15.6372
            23  C8x C    19.2342  -16.3377
            24  C8x C    20.4476  -15.6372
            25  C1c C    30.5996  -18.6417
            26  O7a O    31.9928  -18.6414
            27  C1a C    29.9059  -19.8435
            28  C7a C    32.7005  -17.4150
            29  O7a O    34.0931  -17.4149
            30  O6a O    32.0061  -16.2129
            31  C1b C    34.7852  -16.2158
            32  C1a C    36.1932  -16.2156
            33  X   Cl   34.3733  -14.0726
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   17  19 1 #Up
            21   18  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   18  24 1
            27   11  25 1
            28   25  26 1
            29   25  27 1
            30   26  28 1
            31   28  29 1
            32   28  30 2
            33   29  31 1
            34   31  32 1
///
ENTRY       C08124                      Compound
NAME        Nafcillin sodium
FORMULA     C21H21N2O5S. Na
MASS        436.1069
DBLINKS     CAS: 985-16-0
            PubChem: 10324
            ChEBI: 7448
            NIKKAJI: J298.584E
ATOM        30
            1   C1y C    30.8623  -17.4089
            2   C5x C    30.8623  -18.8057
            3   N1y N    32.2590  -18.8057
            4   C1y C    32.2590  -17.4089
            5   C1y C    33.5860  -19.2246
            6   C1z C    34.4240  -18.1072
            7   S2x S    33.5860  -16.9899
            8   C1a C    35.4017  -19.0850
            9   C1a C    35.4017  -17.1296
            10  C6a C    34.0748  -20.6215
            11  O7a O    35.4715  -20.6215 #-
            12  O6a O    33.2368  -21.7389
            13  N1b N    29.6751  -16.7106
            14  C5a C    28.4878  -17.4089
            15  O5x O    29.6751  -19.5041
            16  O5a O    28.4878  -18.8057
            17  C8y C    27.2308  -16.7106
            18  C8y C    27.2308  -15.3139
            19  C8x C    26.0124  -14.6105
            20  C8x C    24.7941  -15.3139
            21  C8y C    24.7941  -16.7106
            22  C8y C    26.0124  -17.4140
            23  C8x C    23.5758  -17.4140
            24  C8x C    23.5758  -18.8208
            25  C8x C    24.7941  -19.5242
            26  C8x C    26.0124  -18.8208
            27  O2a O    28.4306  -14.6209
            28  C1b C    28.4306  -13.2141
            29  C1a C    29.6317  -12.5202
            30  Z   Na   37.0778  -20.6912 #+
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   17  22 2
            25   21  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   22  26 1
            30   18  27 1
            31   27  28 1
            32   28  29 1
///
ENTRY       C08125            Obsolete  Compound
NAME        Transferred to D00929
///
ENTRY       C08126                      Compound
NAME        Penicillin V
FORMULA     C16H18N2O5S
MASS        350.0936
REMARK      Same as: D05411
DBLINKS     CAS: 87-08-1
            PubChem: 10326
            ChEBI: 27446
            PDB-CCD: PNV
            NIKKAJI: J9.743H
ATOM        24
            1   C1y C    28.9907  -15.2716
            2   C5x C    28.9907  -16.6745
            3   N1y N    30.3937  -16.6745
            4   C1y C    30.3937  -15.2716
            5   C1y C    31.7263  -17.0953
            6   C1z C    32.5679  -15.9729
            7   S2x S    31.7263  -14.8506
            8   C1a C    33.5501  -16.9549
            9   C1a C    33.5501  -14.9909
            10  C6a C    32.2173  -18.4279
            11  O6a O    33.6200  -18.4279
            12  O6a O    31.3754  -19.5502
            13  N1b N    27.7983  -14.5701
            14  C5a C    26.6058  -15.2716
            15  O5x O    27.7983  -17.3758
            16  O5a O    26.6058  -16.6745
            17  C1b C    25.3881  -14.5750
            18  O2a O    24.1973  -15.2693
            19  C8y C    22.9855  -14.5696
            20  C8x C    22.9852  -13.1421
            21  C8x C    21.7743  -12.4433
            22  C8x C    20.5638  -13.1425
            23  C8x C    20.5640  -14.5701
            24  C8x C    21.7748  -15.2688
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
///
ENTRY       C08127                      Compound
NAME        Paricalcitol;
            19-Nor-1alpha,25-dihydroxyvitamin D2
FORMULA     C27H44O3
MASS        416.329
REMARK      Same as: D00930
DBLINKS     CAS: 131918-61-1
            PubChem: 10327
            ChEBI: 7931
            3DMET: B02143
            NIKKAJI: J1.157.530G
ATOM        30
            1   C1y C    24.5933  -20.5610
            2   C1z C    24.5640  -19.1920
            3   C2y C    23.4164  -21.2485
            4   C1x C    26.9643  -20.5844
            5   C1y C    25.7409  -18.4870
            6   C1x C    23.3930  -18.5162
            7   C1a C    24.5524  -17.8171
            8   C1x C    22.2220  -20.5786
            9   C2b C    23.4223  -22.6234
            10  C1x C    26.9352  -19.1454
            11  C1c C    25.7467  -17.1180
            12  C1x C    22.2104  -19.2094
            13  C2b C    22.2337  -23.3109
            14  C2b C    26.9293  -16.4246
            15  C1a C    24.5466  -16.4246
            16  C2y C    21.0453  -22.6351
            17  C2b C    28.1236  -17.1180
            18  C1x C    21.0394  -21.2602
            19  C1x C    19.8568  -23.3168
            20  C1c C    29.3063  -16.4246
            21  C1y C    19.8568  -20.5727
            22  C1y C    18.6684  -22.6351
            23  C1d C    30.4948  -17.1180
            24  C1a C    29.2946  -15.0556
            25  C1x C    18.6684  -21.2602
            26  O1a O    19.8451  -19.1978
            27  O1a O    17.4798  -23.3168
            28  C1a C    31.6775  -16.4246
            29  C1a C    30.4889  -18.4870
            30  O1a O    31.6775  -17.8055
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 1 #Down
            15   13  16 2
            16   14  17 2
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   20  24 1 #Down
            24   21  25 1
            25   21  26 1 #Down
            26   22  27 1 #Up
            27   23  28 1
            28   23  29 1
            29   23  30 1
            30    5  10 1
            31    8  12 1
            32   22  25 1
///
ENTRY       C08128            Obsolete  Compound
NAME        Transferred to D00931
///
ENTRY       C08129                      Compound
NAME        Calcium carbonate;
            Precipitated calcium carbonate
FORMULA     CO3. Ca
MASS        99.9473
REMARK      Same as: D00932
DBLINKS     CAS: 471-34-1
            PubChem: 10329
            ChEBI: 3311
            NIKKAJI: J404I
ATOM        5
            1   C6a C    15.2438  -14.4029
            2   O6a O    15.2438  -13.0054
            3   O7a O    14.0268  -15.1016 #-
            4   O7a O    16.4492  -15.1133 #-
            5   Z   Ca   18.8366  -15.5326 #2+
BOND        3
            1     1   2 2
            2     1   3 1
            3     1   4 1
///
ENTRY       C08130                      Compound
NAME        Calcium chloride anhydrous
FORMULA     CaCl2
MASS        109.9003
REMARK
DBLINKS     CAS: 10043-52-4
            PubChem: 10330
            ChEBI: 3312
            NIKKAJI: J43.724G
ATOM        3
            1   Z   Ca    0.0000    0.0000
            2   X   Cl   -0.8276    0.0034
            3   X   Cl    0.8276    0.0000
BOND        2
            1     1   2 1
            2     1   3 1
///
ENTRY       C08132            Obsolete  Compound
NAME        Transferred to D00934
///
ENTRY       C08133            Obsolete  Compound
NAME        Transferred to D00935
///
ENTRY       C08135            Obsolete  Compound
NAME        Transferred to D00937
///
ENTRY       C08136                      Compound
NAME        Tricalcium phosphate;
            Calcium phosphate tribasic;
            Synthos
FORMULA     2PO4. 3Ca
MASS        309.7946
REMARK      Same as: D00938
DBLINKS     CAS: 7758-87-4
            PubChem: 10336
            ChEBI: 9679
            NIKKAJI: J203.596K J399.762F
ATOM        13
            1   P1b P    28.5796   -7.6799
            2   O1c O    28.5738   -6.2815
            3   O1c O    27.1812   -7.6740 #-
            4   O1c O    29.9782   -7.6799 #-
            5   O1c O    28.5738   -9.0843 #-
            6   Z   Ca   33.3545   -7.7131 #2+
            7   P1b P    28.5796   -7.6799
            8   O1c O    28.5738   -6.2815
            9   O1c O    27.1812   -7.6740 #-
            10  O1c O    29.9782   -7.6799 #-
            11  O1c O    28.5738   -9.0843 #-
            12  Z   Ca   33.3545   -7.7131 #2+
            13  Z   Ca   33.3545   -7.7131 #2+
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     7   8 2
            6     7   9 1
            7     7  10 1
            8     7  11 1
BRACKET     1    26.6000   -9.5900   26.6000   -5.6700
            1    30.6600   -5.6700   30.6600   -9.5900
            1  2
  ORIGINAL  1    1   2   3   4   5
  REPEAT    1    7   8   9  10  11
            2    32.5500   -8.3300   32.5500   -6.8600
            2    35.1400   -6.8600   35.1400   -8.3300
            2  3
  ORIGINAL  2    6
  REPEAT    2   12  13
///
ENTRY       C08137            Obsolete  Compound
NAME        Transferred to D00939
///
ENTRY       C08139            Obsolete  Compound
NAME        Transferred to D00941
///
ENTRY       C08140            Obsolete  Compound
NAME        Transferred to D00942
///
ENTRY       C08141                      Compound
NAME        Tiludronic acid;
            Tiludronate
FORMULA     C7H9ClO6P2S
MASS        317.9284
REMARK      Same as: D08599
DBLINKS     CAS: 89987-06-4
            PubChem: 10341
            NIKKAJI: J476.064F
ATOM        17
            1   C1c C    22.6100  -23.8700
            2   P1b P    23.8000  -24.5700
            3   P1b P    21.4200  -24.5700
            4   S2a S    22.6100  -22.5400
            5   C8y C    23.8000  -21.8400
            6   C8x C    24.9900  -22.5400
            7   C8x C    26.1800  -21.8400
            8   C8y C    26.1800  -20.4400
            9   C8x C    24.9900  -19.7400
            10  C8x C    23.8000  -20.4400
            11  X   Cl   27.3700  -19.7400
            12  O1c O    20.2300  -23.8700
            13  O1c O    21.4200  -25.9700
            14  O1c O    19.8800  -25.5500
            15  O1c O    24.9900  -23.8700
            16  O1c O    23.8000  -25.9700
            17  O1c O    24.9900  -25.2700
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    8  11 1
            12    3  12 2
            13    3  13 1
            14    3  14 1
            15    2  15 2
            16    2  16 1
            17    2  17 1
///
ENTRY       C08142                      Compound
NAME        Sodium fluoride
FORMULA     Na. F
MASS        41.9882
REMARK      Same as: D00943
DBLINKS     CAS: 7681-49-4
            PubChem: 10342
            ChEBI: 28741
            NIKKAJI: J44.030B
ATOM        2
            1   Z   Na   25.7938  -18.1586 #+
            2   X   F    28.1062  -18.1714 #-
BOND        0
///
ENTRY       C08143            Obsolete  Compound
NAME        Transferred to D00944
///
ENTRY       C08144            Obsolete  Compound
NAME        Transferred to D00945
///
ENTRY       C08145                      Compound
NAME        Diethylstilbestrol diphosphate;
            Fosfestrol;
            Diethylstilbestrol bisphosphate
FORMULA     C18H22O8P2
MASS        428.079
REMARK      Same as: D00946
DBLINKS     CAS: 522-40-7
            PubChem: 10345
            NIKKAJI: J6.623K
ATOM        28
            1   C2c C    28.2459  -14.3386
            2   C2c C    28.2576  -15.7316
            3   C8y C    27.0277  -13.6450
            4   C1b C    29.4583  -13.6334
            5   C8y C    29.4699  -16.4311
            6   C1b C    27.0509  -16.4311
            7   C8x C    25.8153  -14.3386
            8   C8x C    27.0277  -12.2401
            9   C1a C    30.6709  -14.3269
            10  C8x C    29.4699  -17.8301
            11  C8x C    30.6825  -15.7259
            12  C1a C    25.8386  -15.7375
            13  C8x C    24.6028  -13.6450
            14  C8x C    25.8153  -11.5348
            15  C8x C    30.6883  -18.5296
            16  C8x C    31.9008  -16.4253
            17  C8y C    24.6028  -12.2401
            18  C8y C    31.9008  -17.8243
            19  O2b O    23.3844  -11.5348
            20  O2b O    33.1131  -18.5296
            21  P1b P    22.1721  -12.2284
            22  P1b P    34.3139  -17.8243
            23  O1c O    20.9607  -12.9278
            24  O1c O    21.4803  -11.0247
            25  O1c O    22.8744  -13.4504
            26  O1c O    35.5254  -17.1249
            27  O1c O    33.6227  -16.6367
            28  O1c O    35.0299  -19.0545
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   14  17 1
            23   16  18 1
            24   21  23 2
            25   21  24 1
            26   21  25 1
            27   22  26 2
            28   22  27 1
            29   22  28 1
///
ENTRY       C08146                      Compound
NAME        Linezolid
FORMULA     C16H20FN3O4
MASS        337.1438
REMARK      Same as: D00947
DBLINKS     CAS: 165800-03-3
            PubChem: 10346
            PDB-CCD: ZLD
            NIKKAJI: J709.722K
ATOM        24
            1   C8x C    27.0200  -14.9800
            2   C8y C    27.0200  -16.3800
            3   C8y C    28.2800  -17.0800
            4   C8x C    29.4700  -16.3800
            5   C8y C    29.4700  -14.9800
            6   C8x C    28.2800  -14.2800
            7   N1y N    25.8300  -17.0800
            8   C1x C    24.6400  -16.3800
            9   C1x C    23.3800  -17.0800
            10  O2x O    23.3800  -18.4800
            11  C1x C    24.6400  -19.1800
            12  C1x C    25.8300  -18.4800
            13  X   F    28.2800  -18.4800
            14  N1y N    30.7300  -14.2800
            15  C1x C    31.8500  -15.1200
            16  C1y C    32.9700  -14.2800
            17  O7x O    32.5500  -12.9500
            18  C7x C    31.1500  -12.9500
            19  C1b C    34.1600  -14.9800
            20  N1b N    35.4200  -14.2800
            21  O6a O    30.3800  -11.7600
            22  C5a C    36.6100  -14.9800
            23  C1a C    37.8000  -14.2800
            24  O5a O    36.6100  -16.3800
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  12 1
            14    3  13 1
            15    5  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   14  18 1
            21   16  19 1 #Up
            22   19  20 1
            23   18  21 2
            24   20  22 1
            25   22  23 1
            26   22  24 2
///
ENTRY       C08147            Obsolete  Compound
NAME        Transferred to D00948
///
ENTRY       C08148                      Compound
NAME        Hydroxyprogesterone caproate;
            Primolut depot;
            17alpha-Caproyloxypregn-4-ene-3,20-dione
FORMULA     C27H40O4
MASS        428.2927
REMARK      Same as: D00949
DBLINKS     CAS: 630-56-8
            PubChem: 10348
            NIKKAJI: J6.891H
ATOM        31
            1   C1x C    16.6600  -29.1900
            2   C5x C    16.6600  -30.5200
            3   C2x C    17.8500  -31.1500
            4   C2y C    19.0400  -30.5200
            5   C1z C    19.0400  -29.1900
            6   C1x C    17.8500  -28.4900
            7   C1x C    20.1600  -31.1500
            8   C1x C    21.4200  -30.5200
            9   C1y C    21.4200  -29.1900
            10  C1y C    20.1600  -28.4900
            11  C1y C    22.6100  -28.4900
            12  C1z C    22.6100  -27.0900
            13  C1x C    21.4200  -26.3900
            14  C1x C    20.1600  -27.0900
            15  O5x O    15.4700  -31.1500
            16  C1a C    19.0400  -27.7900
            17  C1a C    22.6100  -25.6900
            18  C1x C    24.9900  -28.4900
            19  C1x C    24.9900  -27.0900
            20  C1z C    23.8000  -26.3900
            21  C5a C    23.8000  -24.9900
            22  O5a O    22.6100  -24.3600
            23  C1a C    24.9200  -24.3600
            24  O7a O    24.9200  -25.6900
            25  C7a C    26.1100  -26.3900
            26  C1b C    27.3000  -25.6900
            27  O6a O    26.1100  -27.7900
            28  C1b C    28.4900  -26.3900
            29  C1b C    29.6800  -25.6900
            30  C1b C    30.8000  -26.3900
            31  C1a C    31.9900  -25.6900
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   12  17 1 #Up
            20   11  18 1
            21   18  19 1
            22   19  20 1
            23   12  20 1
            24   20  21 1 #Up
            25   21  22 2
            26   21  23 1
            27   20  24 1 #Down
            28   24  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
///
ENTRY       C08149                      Compound
NAME        Levonorgestrel
FORMULA     C21H28O2
MASS        312.2089
REMARK      Same as: D00950
DBLINKS     CAS: 797-63-7
            PubChem: 10349
            ChEBI: 6443
            PDB-CCD: NOG
            3DMET: B02144
            NIKKAJI: J7.097A
ATOM        23
            1   C1x C    27.9300  -18.1300
            2   C5x C    27.9300  -19.5300
            3   C2x C    29.1200  -20.2300
            4   C2y C    30.3100  -19.5300
            5   C1y C    30.3100  -18.1300
            6   C1x C    29.1200  -17.4300
            7   C1x C    31.5000  -20.2300
            8   C1x C    32.6900  -19.5300
            9   C1y C    32.6900  -18.1300
            10  C1y C    31.5000  -17.4300
            11  C1y C    33.8800  -17.4300
            12  C1z C    33.8800  -16.1000
            13  C1x C    32.6900  -15.4000
            14  C1x C    31.5000  -16.1000
            15  C1x C    36.2600  -17.4300
            16  C1x C    36.2600  -16.1000
            17  C1z C    35.0700  -15.4000
            18  O5x O    26.7400  -20.2300
            19  C1b C    33.8800  -14.7000
            20  O1a O    35.0700  -14.0700
            21  C3b C    36.2600  -14.7000
            22  C3a C    37.4500  -14.0700
            23  C1a C    32.6900  -14.0700
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   17  21 1 #Down
            25   21  22 3
            26   19  23 1
///
ENTRY       C08150                      Compound
NAME        Medroxyprogesterone acetate;
            6-alpha-Methyl-17-alpha-acetoxyprogesterone;
            6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate
FORMULA     C24H34O4
MASS        386.2457
REMARK      Same as: D00951
DBLINKS     CAS: 71-58-9
            PubChem: 10350
            ChEBI: 6716
            NIKKAJI: J5.247G
ATOM        28
            1   C1z C    28.1133  -17.0474
            2   C1z C    26.9252  -17.7172
            3   C1x C    29.2900  -17.7348
            4   O7a O    29.2900  -16.3485
            5   C5a C    28.1718  -15.6728
            6   C1y C    26.9192  -19.0861
            7   C1x C    25.7544  -17.0299
            8   C1a C    26.9078  -16.3485
            9   C1x C    29.2843  -19.0978
            10  C7a C    30.4782  -17.0299
            11  C1a C    26.9019  -14.9796
            12  O5a O    29.3543  -14.9738
            13  C1y C    25.7311  -19.7675
            14  C1x C    24.5603  -17.6998
            15  C1a C    31.6606  -16.3426
            16  O6a O    30.4724  -18.4045
            17  C1y C    24.5487  -19.0685
            18  C1x C    25.7311  -21.1364
            19  C1z C    23.3603  -19.7559
            20  C1y C    24.5370  -21.8238
            21  C2y C    23.3546  -21.1248
            22  C1x C    22.1781  -19.0628
            23  C1a C    23.3488  -18.3812
            24  C1a C    24.5253  -23.1868
            25  C2x C    22.1781  -21.8178
            26  C1x C    20.9840  -19.7559
            27  C5x C    20.9840  -21.1248
            28  O5x O    19.7957  -21.8062
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1 #Down
            24   21  25 2
            25   22  26 1
            26   25  27 1
            27   27  28 2
            28    6   9 1
            29   14  17 1
            30   20  21 1
            31   26  27 1
///
ENTRY       C08151                      Compound
NAME        Megestrol acetate
FORMULA     C24H32O4
MASS        384.2301
REMARK      Same as: D00952
DBLINKS     CAS: 595-33-5
            PubChem: 10351
            ChEBI: 6723
            LIPIDMAPS: LMST02030118
            LipidBank: SST0258
            3DMET: B02145
            NIKKAJI: J6.777F
ATOM        28
            1   C1z C    28.1137  -17.0472
            2   C1z C    26.9253  -17.7170
            3   C1x C    29.2906  -17.7287
            4   O7a O    29.2906  -16.3538
            5   C5a C    28.1722  -15.6723
            6   C1y C    26.9837  -19.0862
            7   C1x C    25.7544  -17.0296
            8   C1a C    26.9779  -16.3481
            9   C1x C    29.2789  -19.0978
            10  C7a C    30.4789  -17.0355
            11  C1a C    26.9020  -14.9789
            12  O5a O    29.2848  -14.9732
            13  C1y C    25.7311  -19.7677
            14  C1x C    24.5601  -17.6996
            15  C1a C    31.6616  -16.3481
            16  O6a O    30.4732  -18.4104
            17  C1y C    24.5484  -19.0686
            18  C2x C    25.7311  -21.1368
            19  C1z C    23.3599  -19.7503
            20  C2y C    24.5368  -21.8184
            21  C2y C    23.3542  -21.1252
            22  C1x C    22.1774  -19.0629
            23  C1a C    23.3484  -18.3812
            24  C1a C    24.5951  -23.1875
            25  C2x C    22.1774  -21.8184
            26  C1x C    20.9832  -19.7503
            27  C5x C    20.9832  -21.1252
            28  O5x O    19.7946  -21.8067
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14   10  15 1
            15   10  16 2
            16   13  17 1
            17   13  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 1
            21   19  22 1
            22   19  23 1 #Up
            23   20  24 1
            24   21  25 2
            25   22  26 1
            26   25  27 1
            27   27  28 2
            28    6   9 1
            29   14  17 1
            30   20  21 1
            31   26  27 1
///
ENTRY       C08152                      Compound
NAME        Norethindrone acetate;
            Norethisterone acetate
FORMULA     C22H28O3
MASS        340.2038
REMARK      Same as: D00953
DBLINKS     CAS: 51-98-9
            PubChem: 10352
            NIKKAJI: J1.910K
ATOM        25
            1   C1z C    26.8820  -17.0674
            2   C1z C    28.0682  -16.3895
            3   C1y C    26.8705  -18.4405
            4   C1x C    25.7075  -16.3836
            5   C1a C    26.8762  -15.7000
            6   C1x C    29.2545  -17.0791
            7   O7a O    28.0567  -15.0162
            8   C3b C    29.2487  -15.7000
            9   C1y C    25.6842  -19.1184
            10  C1x C    29.2429  -18.3822
            11  C1x C    24.5155  -17.0557
            12  C7a C    28.0567  -13.6548
            13  C3a C    30.4292  -15.0105
            14  C1y C    24.5038  -18.4231
            15  C1x C    25.6842  -20.4917
            16  C1a C    29.2429  -12.9710
            17  O6a O    26.8762  -12.9769
            18  C1y C    23.3175  -19.1009
            19  C1x C    24.4921  -21.1696
            20  C2y C    23.3118  -20.4800
            21  C1x C    22.1371  -18.4172
            22  C2x C    22.1371  -21.1636
            23  C1x C    20.9508  -19.1009
            24  C5x C    20.9508  -20.4800
            25  O5x O    19.7588  -21.1579
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    7  12 1
            12    8  13 3
            13    9  14 1
            14    9  15 1
            15   12  16 1
            16   12  17 2
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 2
            22   21  23 1
            23   22  24 1
            24   24  25 2
            25    6  10 1
            26   11  14 1
            27   19  20 1
            28   23  24 1
///
ENTRY       C08153                      Compound
NAME        Norgestrel
FORMULA     C21H28O2
MASS        312.2089
REMARK      Same as: D00954
DBLINKS     CAS: 6533-00-2
            PubChem: 10353
            ChEBI: 7630
            LIPIDMAPS: LMST02030119
            LipidBank: SST0275
            PDB-CCD: NOG
            3DMET: B02146
            NIKKAJI: J369.045H J448.987J
ATOM        23
            1   C1z C    26.8454  -15.9774
            2   C1y C    26.8978  -17.3426
            3   C1z C    28.0297  -15.3006
            4   C1x C    25.6667  -15.2830
            5   C1b C    26.8337  -14.6121
            6   C1y C    25.6434  -18.0194
            7   C1x C    29.1908  -17.3658
            8   C1x C    29.2082  -16.0006
            9   C3b C    29.2082  -14.6179
            10  O1a O    28.0472  -13.6611
            11  C1x C    24.4066  -15.9598
            12  C1a C    25.6434  -13.9237
            13  C1y C    24.4649  -17.3250
            14  C1x C    25.6434  -19.3845
            15  C3a C    30.3809  -13.9237
            16  C1y C    23.2746  -18.0078
            17  C1x C    24.4532  -20.0615
            18  C2y C    23.2688  -19.3730
            19  C1x C    22.1019  -17.3193
            20  C2x C    22.1019  -20.0556
            21  C1x C    20.9058  -18.0078
            22  C5x C    20.9058  -19.3730
            23  O5x O    19.7157  -20.0498
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    9  15 3
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23    7   8 1
            24   11  13 1
            25   17  18 1
            26   21  22 1
///
ENTRY       C08154                      Compound
NAME        Nandrolone decanoate
FORMULA     C28H44O3
MASS        428.329
REMARK      Same as: D00955
DBLINKS     CAS: 360-70-3
            PubChem: 10354
            NIKKAJI: J5.698G
ATOM        31
            1   C1y C    22.1423  -18.4228
            2   C1y C    20.9571  -19.1059
            3   C1z C    22.1480  -17.0450
            4   C1x C    24.6000  -18.4345
            5   C1y C    19.7720  -18.4053
            6   C1x C    20.9571  -20.4778
            7   C1y C    23.3508  -16.3677
            8   C1x C    20.9805  -16.3620
            9   C1a C    22.1423  -15.6671
            10  C1x C    24.5359  -17.0566
            11  C1y C    18.5809  -19.0883
            12  C1x C    19.7137  -17.0333
            13  C1x C    19.7603  -21.1550
            14  O7a O    23.3391  -14.9899
            15  C2y C    18.5751  -20.4661
            16  C1x C    17.3900  -18.3994
            17  C7a C    24.5243  -14.2952
            18  C2x C    17.3900  -21.1493
            19  C1x C    16.1989  -19.0883
            20  C1b C    25.7152  -14.9782
            21  O6a O    24.5183  -12.9232
            22  C5x C    16.1989  -20.4661
            23  C1b C    26.9003  -14.2893
            24  O5x O    15.0021  -21.1434
            25  C1b C    28.0855  -14.9725
            26  C1b C    29.2765  -14.2836
            27  C1b C    30.4617  -14.9665
            28  C1b C    31.6526  -14.2776
            29  C1b C    32.8377  -14.9608
            30  C1b C    34.0346  -14.2660
            31  C1a C    35.2197  -14.9549
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   20  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31    7  10 1
            32    8  12 1
            33   13  15 1
            34   19  22 1
///
ENTRY       C08155                      Compound
NAME        Nandrolone phenpropionate;
            Nandrolone phenylpropionate
FORMULA     C27H34O3
MASS        406.2508
REMARK      Same as: D00956
DBLINKS     CAS: 62-90-8
            PubChem: 10355
            ChEBI: 7468
            NIKKAJI: J8.621E
ATOM        30
            1   C1y C    24.4870  -18.4243
            2   C1y C    23.3056  -19.1144
            3   C1z C    24.5044  -17.0325
            4   C1x C    26.8963  -18.3778
            5   C1y C    22.1419  -18.4067
            6   C1x C    23.3056  -20.5062
            7   C1y C    25.7209  -16.3542
            8   C1x C    23.3290  -16.3367
            9   C1a C    24.4870  -15.6407
            10  C1x C    26.9138  -17.0559
            11  C1y C    20.9547  -19.1027
            12  C1x C    22.1478  -17.0208
            13  C1x C    22.1302  -21.1963
            14  O7a O    25.7092  -14.9800
            15  C2y C    20.9490  -20.4945
            16  C1x C    19.7735  -18.4009
            17  C7a C    26.8904  -14.2840
            18  C2x C    19.7735  -21.1904
            19  C1x C    18.5864  -19.1027
            20  C1b C    28.0601  -14.9566
            21  O6a O    26.8846  -12.8921
            22  C5x C    18.5864  -20.4945
            23  C1b C    29.2472  -14.2782
            24  O5x O    17.3993  -21.1846
            25  C8y C    30.4226  -14.9683
            26  C8x C    30.4167  -16.3308
            27  C8x C    31.6097  -14.2899
            28  C8x C    31.5980  -17.0034
            29  C8x C    32.7735  -14.9857
            30  C8x C    32.7792  -16.3425
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   20  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 2
            26   25  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 2
            30    7  10 1
            31    8  12 1
            32   13  15 1
            33   19  22 1
            34   29  30 1
///
ENTRY       C08156                      Compound
NAME        Testosterone cypionate
FORMULA     C27H40O3
MASS        412.2977
REMARK      Same as: D00957
DBLINKS     CAS: 58-20-8
            PubChem: 10356
            ChEBI: 9463
            LIPIDMAPS: LMST02020074
            LipidBank: SST0304
            3DMET: B02147
            NIKKAJI: J22.726I
ATOM        30
            1   C1y C    23.2707  -19.9890
            2   C1y C    22.0877  -19.2897
            3   C1y C    24.4710  -19.3130
            4   C1x C    23.2707  -21.3585
            5   C1z C    20.8989  -19.9716
            6   C1x C    22.0992  -17.9204
            7   C1z C    24.4710  -17.9378
            8   C1x C    26.8485  -19.3130
            9   C1x C    22.0761  -22.0344
            10  C2y C    20.9631  -21.3468
            11  C1x C    19.7102  -19.2839
            12  C1a C    20.9572  -18.6022
            13  C1x C    23.2938  -17.2503
            14  C1y C    25.6597  -17.2561
            15  C1a C    24.4536  -16.5568
            16  C1x C    26.8485  -17.9378
            17  C2x C    19.7102  -22.0285
            18  C1x C    18.5214  -19.9716
            19  O7a O    25.7182  -15.8808
            20  C5x C    18.5214  -21.3468
            21  C7a C    26.8369  -15.1874
            22  O5x O    17.3210  -22.0228
            23  C1b C    28.0198  -15.8751
            24  O6a O    26.8311  -13.8180
            25  C1b C    29.2085  -15.1815
            26  C1y C    30.3857  -15.8692
            27  C1x C    30.7411  -17.2561
            28  C1x C    31.5336  -15.1232
            29  C1x C    32.1046  -17.2618
            30  C1x C    32.5942  -15.9798
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   19  21 1
            21   20  22 2
            22   21  23 1
            23   21  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30    7  13 1
            31    9  10 1
            32   14  16 1
            33   18  20 1
            34   29  30 1
///
ENTRY       C08157                      Compound
NAME        Testosterone enanthate
FORMULA     C26H40O3
MASS        400.2977
REMARK      Same as: D00958
DBLINKS     CAS: 315-37-7
            PubChem: 10357
            ChEBI: 9464
            LIPIDMAPS: LMST02020075
            3DMET: B02148
            NIKKAJI: J5.664B
ATOM        29
            1   C1y C    22.5678  -19.9875
            2   C1y C    21.3800  -19.3263
            3   C1y C    23.7963  -19.3146
            4   C1x C    22.5736  -21.3450
            5   C1z C    20.2156  -20.0050
            6   C1x C    21.3742  -17.9747
            7   C1z C    23.7849  -17.9688
            8   C1x C    26.0960  -19.3146
            9   C1x C    21.3974  -22.0412
            10  C2y C    20.2331  -21.3625
            11  C1x C    19.0452  -19.3380
            12  C1a C    20.2096  -18.6592
            13  C1x C    22.5444  -17.2960
            14  C1y C    24.8965  -17.2726
            15  C1a C    23.7731  -16.5528
            16  C1x C    26.0786  -17.9571
            17  C2x C    19.0570  -22.0529
            18  C1x C    17.8693  -20.0167
            19  O7a O    24.8908  -15.8566
            20  C5x C    17.8752  -21.3742
            21  O5x O    16.6640  -22.0764
            22  C7a C    26.0916  -15.1570
            23  C1b C    27.3066  -15.8521
            24  O6a O    26.0860  -13.7662
            25  C1b C    28.4853  -15.1655
            26  C1b C    29.6927  -15.8566
            27  C1b C    30.8752  -15.1678
            28  C1b C    32.0807  -15.8579
            29  C1a C    33.2643  -15.1686
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1 #Up
            19   17  20 1
            20   20  21 2
            21    7  13 1
            22    9  10 1
            23   14  16 1
            24   18  20 1
            25   19  22 1
            26   22  23 1
            27   22  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
///
ENTRY       C08158                      Compound
NAME        Testosterone propionate
FORMULA     C22H32O3
MASS        344.2351
REMARK      Same as: D00959
DBLINKS     CAS: 57-85-2
            PubChem: 10358
            LIPIDMAPS: LMST02020076
            LipidBank: SST0306
            3DMET: B02149
            NIKKAJI: J4.584E
ATOM        25
            1   C1y C    23.7350  -19.3088
            2   C1y C    24.9083  -19.9976
            3   C1z C    22.5442  -19.9859
            4   C1x C    23.7466  -17.9427
            5   C1y C    26.0934  -19.3204
            6   C1x C    24.9083  -21.3696
            7   C2y C    22.5382  -21.3636
            8   C1x C    21.3591  -19.3030
            9   C1a C    22.5325  -18.6199
            10  C1x C    24.9317  -17.2715
            11  C1z C    26.1108  -17.9544
            12  C1x C    28.4634  -19.3497
            13  C1x C    23.7233  -22.0525
            14  C2x C    21.3591  -22.0467
            15  C1x C    20.1798  -19.9859
            16  C1y C    27.2958  -17.2832
            17  C1a C    26.1050  -16.5767
            18  C1x C    28.4809  -17.9778
            19  C5x C    20.1798  -21.3636
            20  O7a O    27.3075  -15.9112
            21  O5x O    18.9831  -22.0408
            22  C7a C    28.4926  -15.2283
            23  C1b C    29.6776  -15.9112
            24  O6a O    28.4809  -13.8623
            25  C1a C    30.8510  -15.2283
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1 #Up
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25    7  13 1
            26   10  11 1
            27   15  19 1
            28   16  18 1
///
ENTRY       C08159                      Compound
NAME        Anastrozole
FORMULA     C17H19N5
MASS        293.164
REMARK      Same as: D00960
DBLINKS     CAS: 120511-73-1
            PubChem: 10359
            ChEBI: 2704
            NIKKAJI: J592.428F
ATOM        22
            1   C8x C    22.0500  -14.7700
            2   C8y C    22.0500  -16.1700
            3   C8x C    23.2624  -16.8700
            4   C8y C    24.4749  -16.1700
            5   C8x C    24.4749  -14.7700
            6   C8y C    23.2624  -14.0700
            7   C1b C    23.2624  -12.6702
            8   N4y N    24.4580  -11.9798
            9   C1d C    20.8376  -16.8700
            10  C1d C    25.7060  -16.8810
            11  C3b C    26.9183  -17.5809
            12  C1a C    25.0067  -18.0918
            13  C1a C    26.4068  -15.6674
            14  N3a N    28.1308  -18.2809
            15  C3b C    19.6251  -17.5699
            16  C1a C    20.1434  -15.6673
            17  C1a C    21.5430  -18.0920
            18  N3a N    18.4127  -18.2699
            19  N5x N    25.7879  -12.4172
            20  C8x C    26.6135  -11.2866
            21  N5x N    25.7935  -10.1520
            22  C8x C    24.4609  -10.5813
BOND        23
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     7   8 1
            9     2   9 1
            10    4  10 1
            11   10  11 1
            12   10  12 1
            13   10  13 1
            14   11  14 3
            15    9  15 1
            16    9  16 1
            17    9  17 1
            18   15  18 3
            19    8  19 1
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23    8  22 1
///
ENTRY       C08160                      Compound
NAME        Bicalutamide
FORMULA     C18H14F4N2O4S
MASS        430.061
REMARK      Same as: D00961
DBLINKS     CAS: 90357-06-5
            PubChem: 10360
            ChEBI: 3090
            NIKKAJI: J391.515H
ATOM        29
            1   C8y C    41.7776  -19.3090
            2   C8y C    41.7776  -20.7132
            3   C8x C    40.5137  -18.6068
            4   C1d C    42.9712  -18.6068
            5   C8x C    40.5137  -21.4154
            6   C3b C    42.9712  -21.4154
            7   C8y C    39.3201  -19.3090
            8   X   F    44.1648  -17.9047
            9   X   F    42.2691  -17.4132
            10  X   F    43.6733  -19.8005
            11  C8x C    39.3201  -20.7132
            12  N3a N    44.1648  -22.1175
            13  N1b N    38.1265  -18.6068
            14  C5a C    36.9328  -19.3090
            15  C1d C    35.6690  -18.6068
            16  O5a O    36.9328  -20.7132
            17  C1b C    34.4753  -19.3090
            18  C1a C    35.6690  -17.2026
            19  S4a S    33.2817  -18.6068
            20  C8y C    32.0179  -19.3090
            21  O3c O    32.2987  -17.6238
            22  O3c O    34.1945  -17.5536
            23  O1a O    35.6690  -20.0111
            24  C8x C    32.0179  -20.7132
            25  C8x C    30.8242  -21.4154
            26  C8y C    29.6306  -20.7132
            27  C8x C    29.6306  -19.3090
            28  C8x C    30.8242  -18.6068
            29  X   F    28.3668  -21.4154
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 3
            12    7  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17   15  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   19  21 2
            21   19  22 2
            22    7  11 2
            23   15  23 1 #Up
            24   20  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   20  28 1
            30   26  29 1
///
ENTRY       C08161            Obsolete  Compound
NAME        Transferred to D00962
///
ENTRY       C08162                      Compound
NAME        Exemestane
FORMULA     C20H24O2
MASS        296.1776
REMARK      Same as: D00963
DBLINKS     CAS: 107868-30-4
            PubChem: 10362
            NIKKAJI: J367.471A
ATOM        22
            1   C1y C    24.0326  -18.1531
            2   C1y C    22.8552  -17.4536
            3   C1y C    25.2102  -17.4593
            4   C1x C    24.0326  -19.5171
            5   C1z C    21.6660  -18.1414
            6   C1x C    22.8669  -16.0896
            7   C1z C    25.2218  -16.1012
            8   C1x C    27.5651  -17.4769
            9   C2y C    22.8436  -20.1873
            10  C2y C    21.6603  -19.5054
            11  C2x C    20.4770  -17.4476
            12  C1a C    21.6544  -16.7715
            13  C1x C    24.0560  -15.4191
            14  C5x C    26.3992  -15.4251
            15  C1a C    25.2159  -14.7372
            16  C1x C    27.5708  -16.1186
            17  C2a C    22.8262  -21.5572
            18  C2x C    20.4770  -20.1816
            19  C2x C    19.3054  -18.1414
            20  O5x O    26.3877  -14.0668
            21  C5x C    19.3054  -19.5054
            22  O5x O    18.1161  -20.1757
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1 #Up
            15    8  16 1
            16    9  17 2
            17   10  18 2
            18   11  19 2
            19   14  20 2
            20   18  21 1
            21   21  22 2
            22    7  13 1
            23    9  10 1
            24   14  16 1
            25   19  21 1
///
ENTRY       C08163                      Compound
NAME        Letrozole
FORMULA     C17H11N5
MASS        285.1014
REMARK      Same as: D00964
DBLINKS     CAS: 112809-51-5
            PubChem: 10363
            ChEBI: 6413
            NIKKAJI: J390.644B
ATOM        22
            1   C1c C    25.6900  -19.1281
            2   C8y C    26.8966  -19.8333
            3   C8y C    24.4834  -19.8276
            4   N4y N    25.6957  -17.7232
            5   C8x C    26.8907  -21.2381
            6   C8x C    28.1149  -19.1338
            7   C8x C    24.4834  -21.2266
            8   C8x C    23.2710  -19.1222
            9   C8x C    24.5650  -16.9072
            10  N5x N    26.8326  -16.9072
            11  C8x C    28.1033  -21.9376
            12  C8x C    29.3273  -19.8450
            13  C8x C    23.2710  -21.9259
            14  C8x C    22.0527  -19.8276
            15  N5x N    25.0022  -15.5723
            16  C8x C    26.4069  -15.5723
            17  C8y C    29.3216  -21.2498
            18  C8y C    22.0527  -21.2266
            19  C3b C    30.5165  -21.9435
            20  C3b C    20.8402  -21.9202
            21  N3a N    31.7172  -22.6371
            22  N3a N    19.6394  -22.6430
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 2
            16   11  17 2
            17   13  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 3
            21   20  22 3
            22   12  17 1
            23   14  18 1
            24   15  16 1
///
ENTRY       C08164                      Compound
NAME        Nilutamide
FORMULA     C12H10F3N3O4
MASS        317.0623
REMARK      Same as: D00965
DBLINKS     CAS: 63612-50-0
            PubChem: 10364
            ChEBI: 7573
            NIKKAJI: J33.120A
ATOM        22
            1   N1y N    34.9289  -18.7594
            2   C8y C    36.1189  -19.4594
            3   C5x C    33.7389  -19.5294
            4   C5x C    34.5789  -17.3595
            5   C8x C    36.1189  -20.8594
            6   C8x C    37.3788  -18.7594
            7   C1z C    32.6890  -18.6194
            8   O5x O    33.7389  -20.9294
            9   N1x N    33.1790  -17.3595
            10  O5x O    35.5589  -16.3795
            11  C8x C    37.3788  -21.5594
            12  C8y C    38.5688  -19.4594
            13  C1a C    31.7090  -17.6395
            14  C1a C    31.4990  -19.3194
            15  C8y C    38.5688  -20.8594
            16  N2b N    39.7588  -21.5594 #+
            17  O3a O    39.7588  -22.9593
            18  O3a O    41.0187  -20.8594 #-
            19  C1d C    39.7841  -18.7643
            20  X   F    40.9964  -18.0644
            21  X   F    39.0841  -17.5520
            22  X   F    40.4840  -19.9768
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14   11  15 2
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18    7   9 1
            19   12  15 1
            20   12  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 1
///
ENTRY       C08165            Obsolete  Compound
NAME        Transferred to D00966
///
ENTRY       C08166                      Compound
NAME        Toremifene
FORMULA     C26H28ClNO
MASS        405.1859
REMARK      Same as: D08620
DBLINKS     CAS: 89778-26-7
            PubChem: 10366
            ChEBI: 9635
            NIKKAJI: J33.157K
ATOM        29
            1   C8x C    37.8776  -18.8122
            2   C8x C    37.8776  -20.2155
            3   C8x C    39.0929  -20.9171
            4   C8x C    40.3082  -20.2155
            5   C8y C    40.3082  -18.8122
            6   C8x C    39.0929  -18.1105
            7   C8x C    42.7387  -20.2155
            8   C8y C    42.7387  -18.8122
            9   C2c C    41.5235  -18.1105
            10  C8x C    43.9541  -20.9171
            11  C8y C    45.1694  -20.2155
            12  C8x C    45.1694  -18.8122
            13  C8x C    43.9541  -18.1105
            14  C2c C    41.5235  -16.7072
            15  C8y C    42.7408  -16.0044
            16  C1b C    40.3102  -16.0068
            17  C1b C    39.1129  -16.6982
            18  X   Cl   37.9223  -16.0108
            19  C8x C    43.9402  -16.6970
            20  C8x C    45.1555  -15.9954
            21  C8x C    45.1556  -14.5921
            22  C8x C    43.9563  -13.8996
            23  C8x C    42.7409  -14.6011
            24  O2a O    46.3887  -20.9194
            25  C1b C    47.5890  -20.2263
            26  C1b C    48.7781  -20.9128
            27  N1c N    49.9728  -20.2229
            28  C1a C    51.1648  -20.9110
            29  C1a C    49.9728  -18.8125
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 2
            16   14  15 1
            17   14  16 1
            18   16  17 1
            19   17  18 1
            20   15  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   15  23 1
            26   11  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
///
ENTRY       C08167            Obsolete  Compound
NAME        Transferred to D00967
///
ENTRY       C08168            Obsolete  Compound
NAME        Transferred to D00968
///
ENTRY       C08169                      Compound
NAME        Meloxicam
FORMULA     C14H13N3O4S2
MASS        351.0347
REMARK      Same as: D00969
DBLINKS     CAS: 71125-38-7
            PubChem: 10369
            NIKKAJI: J22.773K
ATOM        23
            1   C8y C    29.2095  -17.5181
            2   C8y C    29.1861  -18.9031
            3   C8y C    30.4193  -16.8401
            4   C8x C    28.0115  -16.7991
            5   S2x S    30.3725  -19.6101
            6   C8x C    27.9764  -19.5809
            7   C8y C    31.6055  -17.5531
            8   O1a O    30.4427  -15.4493
            9   C8x C    26.8019  -17.4887
            10  N4y N    31.6522  -18.9381
            11  O3c O    31.4301  -20.5978
            12  O3c O    29.1920  -20.6680
            13  C8x C    26.7844  -18.8797
            14  C5a C    32.8210  -16.8752
            15  C1a C    32.7859  -19.6511
            16  N1b N    34.0191  -17.5940
            17  O5a O    32.8444  -15.4843
            18  C8y C    35.2346  -16.9160
            19  N5x N    36.5655  -17.3046
            20  S2x S    35.1941  -15.5181
            21  C8x C    37.3518  -16.1594
            22  C8y C    36.5080  -15.0563
            23  C1a C    36.8931  -13.7167
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    5  12 2
            12    6  13 2
            13    7  14 1
            14   10  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23    7  10 1
            24    9  13 1
            25   21  22 2
///
ENTRY       C08170            Obsolete  Compound
NAME        Transferred to D00970
///
ENTRY       C08171                      Compound
NAME        Sodium thiosalicylate;
            2-Mercapto-benzoic acid, monosodium salt
FORMULA     C7H5O2S. Na
MASS        175.9908
REMARK      Same as: D00971
DBLINKS     CAS: 134-23-6
            PubChem: 10371
            NIKKAJI: J26.962J
ATOM        11
            1   C8y C    -0.3621    0.1862
            2   C8y C     0.3483   -0.2241
            3   C8x C    -1.0828   -0.2241
            4   C6a C    -0.3621    1.0172
            5   C8x C     0.3483   -1.0552
            6   S1a S     1.0690    0.1862
            7   C8x C    -1.0828   -1.0552
            8   O6a O    -1.0793    1.4345
            9   O7a O     0.3517    1.4310 #-
            10  C8x C    -0.3621   -1.4724
            11  Z   Na    2.2172   -0.2276 #+
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    7  10 1
///
ENTRY       C08172            Obsolete  Compound
NAME        Transferred to D00972
///
ENTRY       C08173                      Compound
NAME        Cortisone acetate;
            Cortisyl
FORMULA     C23H30O6
MASS        402.2042
REMARK      Same as: D00973
DBLINKS     CAS: 50-04-4
            PubChem: 10373
            LIPIDMAPS: LMST02030120
            3DMET: B02150
            NIKKAJI: J2.792H
ATOM        29
            1   C1x C    21.6356  -16.2048
            2   C5x C    21.6356  -17.5685
            3   C2x C    22.8165  -18.2503
            4   C2y C    23.9976  -17.5685
            5   C1z C    23.9976  -16.2048
            6   C1x C    22.8165  -15.5229
            7   C1x C    25.1785  -18.2503
            8   C1x C    26.3594  -17.5685
            9   C1y C    26.3594  -16.2048
            10  C1y C    25.1785  -15.5229
            11  C1y C    27.5405  -15.5229
            12  C1z C    27.5405  -14.1593
            13  C1x C    26.3594  -13.4774
            14  C5x C    25.1785  -14.1593
            15  C1x C    29.9024  -15.5229
            16  C1x C    29.9024  -14.1593
            17  C1z C    28.7214  -13.4774
            18  C1a C    23.9976  -14.8411
            19  C1a C    27.5405  -12.7956
            20  C5a C    28.7214  -11.7729
            21  O5x O    20.4546  -18.2503
            22  O5x O    23.9995  -13.4786
            23  C1b C    29.9064  -11.0888
            24  O5a O    27.5444  -11.0933
            25  O1a O    29.9024  -12.7956
            26  O7a O    31.0728  -11.7623
            27  C7a C    32.2283  -11.0952
            28  C1a C    33.3892  -11.7656
            29  O6a O    32.2285   -9.7275
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   12  19 1 #Up
            23   17  20 1 #Up
            24    2  21 2
            25   14  22 2
            26   20  23 1
            27   20  24 2
            28   17  25 1 #Down
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
///
ENTRY       C08174                      Compound
NAME        Dexamethasone acetate anhydrous
FORMULA     C24H31FO6
MASS        434.2105
REMARK      Same as: D07796
DBLINKS     CAS: 1177-87-3
            PubChem: 10374
            NIKKAJI: J21.193A
ATOM        31
            1   C2x C    23.2352  -17.2420
            2   C5x C    23.2352  -18.5987
            3   C2x C    24.4101  -19.2771
            4   C2y C    25.5850  -18.5987
            5   C1z C    25.5850  -17.2420
            6   C2x C    24.4101  -16.5637
            7   C1x C    26.7600  -19.2771
            8   C1x C    27.9348  -18.5987
            9   C1y C    27.9348  -17.2420
            10  C1z C    26.7600  -16.5637
            11  C1y C    29.1098  -16.5637
            12  C1z C    29.1098  -15.2070
            13  C1x C    27.9348  -14.5287
            14  C1y C    26.7600  -15.2070
            15  C1x C    31.4596  -16.5637
            16  C1y C    31.4596  -15.2070
            17  C1z C    30.2847  -14.5287
            18  C1a C    25.5850  -15.8853
            19  O1a O    25.5870  -14.5299
            20  C1a C    29.1098  -13.8504
            21  C1a C    32.6220  -14.5358
            22  C5a C    30.2847  -12.8329
            23  X   F    26.7600  -17.9203
            24  O1a O    31.4596  -13.6410
            25  O5x O    22.0604  -19.2771
            26  O5a O    31.4636  -12.1523
            27  C1b C    29.1137  -12.1568
            28  O7a O    27.9572  -12.8247
            29  C7a C    26.7620  -12.1344
            30  C1a C    25.5400  -12.8400
            31  O6a O    26.7628  -10.7061
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    5  18 1 #Up
            22   14  19 1 #Up
            23   12  20 1 #Up
            24   16  21 1 #Down
            25   17  22 1 #Up
            26   10  23 1 #Down
            27   17  24 1 #Down
            28    2  25 2
            29   22  26 2
            30   22  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
///
ENTRY       C08175            Obsolete  Compound
NAME        Transferred to D00975
///
ENTRY       C08176                      Compound
NAME        Hydrocortisone cypionate
FORMULA     C29H42O6
MASS        486.2981
REMARK      Same as: D00976
DBLINKS     CAS: 508-99-6
            PubChem: 10376
            LIPIDMAPS: LMST02030121
            3DMET: B02151
            NIKKAJI: J6.244H
ATOM        35
            1   C1z C    25.0692  -18.3634
            2   C1y C    25.0869  -19.7272
            3   C1z C    26.2508  -17.6697
            4   C1x C    23.9112  -17.6875
            5   C1a C    25.0097  -17.0467
            6   C1y C    23.9289  -20.4151
            7   C1x C    27.4559  -19.7741
            8   C1x C    27.4441  -18.3399
            9   C5a C    26.2390  -16.3002
            10  O1a O    27.6028  -17.3819
            11  C1y C    22.7178  -18.3811
            12  C1y C    22.7239  -19.7390
            13  C1x C    23.9289  -21.7789
            14  C1b C    27.4853  -15.6418
            15  O5a O    25.0104  -15.5888
            16  O1a O    21.4952  -17.6758
            17  C1z C    21.5658  -20.4209
            18  C1x C    22.7474  -22.4666
            19  O7a O    28.6963  -16.3884
            20  C2y C    21.5776  -21.7907
            21  C1x C    20.3783  -19.7508
            22  C1a C    21.4885  -19.1160
            23  C7a C    29.9074  -15.6887
            24  C2x C    20.3900  -22.4843
            25  C1x C    19.1909  -20.4326
            26  C1b C    31.1243  -16.3884
            27  O6a O    29.8956  -14.2662
            28  C5x C    19.1732  -21.8728
            29  C1b C    32.3409  -15.6887
            30  O5x O    17.9798  -22.5136
            31  C1y C    33.5464  -16.3876
            32  C1x C    33.9830  -17.7179
            33  C1x C    34.6741  -15.5733
            34  C1x C    35.3777  -17.7077
            35  C1x C    35.8068  -16.3838
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 1
            29   28  30 2
            30   29  31 1
            31   31  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35    7   8 1
            36   11  12 1
            37   18  20 1
            38   25  28 1
            39   34  35 1
///
ENTRY       C08177            Obsolete  Compound
NAME        Transferred to D00977
///
ENTRY       C08178                      Compound
NAME        Hydrocortisone sodium succinate
FORMULA     C25H33O8. Na
MASS        484.2073
REMARK      Same as: D00978
DBLINKS     CAS: 125-04-2
            PubChem: 10378
            NIKKAJI: J5.365A
ATOM        34
            1   C1z C    20.8789  -16.1589
            2   C1y C    20.8963  -17.5050
            3   C1z C    22.0384  -15.4713
            4   C1x C    19.7307  -15.4889
            5   C1a C    20.8785  -14.8536
            6   C1y C    19.7424  -18.1867
            7   C1x C    23.1689  -17.5573
            8   C1x C    23.2214  -16.1356
            9   C5a C    22.1024  -13.8925
            10  O1a O    23.3903  -15.0400
            11  C1y C    18.5479  -16.1705
            12  C1y C    18.5539  -17.5167
            13  C1x C    19.7424  -19.5328
            14  C1b C    23.3378  -13.2399
            15  O5a O    20.8905  -13.1932
            16  O1a O    17.3243  -15.4772
            17  C1z C    17.4059  -18.1926
            18  C1x C    18.5712  -20.2204
            19  O7a O    24.5324  -13.9915
            20  C2y C    17.4176  -19.5445
            21  C1x C    16.2230  -17.5283
            22  C1a C    17.3938  -16.9048
            23  C7a C    25.7444  -13.2923
            24  C2x C    16.2346  -20.2378
            25  C1x C    15.0517  -18.2043
            26  C1b C    26.9506  -13.9915
            27  O6a O    25.7327  -11.8821
            28  C5x C    15.0284  -19.6319
            29  C1b C    28.1568  -13.2923
            30  O5x O    13.8455  -20.2670
            31  C6a C    29.3514  -13.9915
            32  O6a O    29.3454  -15.3724
            33  O7a O    30.5109  -13.2399 #-
            34  Z   Na   33.3079  -13.5542 #+
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    9  14 1
            14    9  15 2
            15   11  16 1 #Up
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   17  20 1
            20   17  21 1
            21   17  22 1 #Up
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   23  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 1
            29   28  30 2
            30   29  31 1
            31   31  32 2
            32   31  33 1
            33    7   8 1
            34   11  12 1
            35   18  20 1
            36   25  28 1
///
ENTRY       C08179                      Compound
NAME        Methylprednisolone acetate;
            6alpha-Methylprednisolone 21-acetate;
            11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione
            21-acetate;
            M-Predrol
FORMULA     C24H32O6
MASS        416.2199
REMARK      Same as: D00979
DBLINKS     CAS: 53-36-1
            PubChem: 10379
            ChEBI: 6889
            NIKKAJI: J4.144K
ATOM        30
            1   C2x C    26.6700  -18.6900
            2   C5x C    26.6700  -20.0900
            3   C2x C    27.8600  -20.7900
            4   C2y C    29.1200  -20.0900
            5   C1z C    29.1200  -18.6900
            6   C2x C    27.8600  -17.9900
            7   C1y C    30.3100  -20.7900
            8   C1x C    31.5000  -20.0900
            9   C1y C    31.5000  -18.6900
            10  C1y C    30.3100  -17.9900
            11  C1y C    32.7600  -17.9900
            12  C1z C    32.7600  -16.5900
            13  C1x C    31.5000  -15.8900
            14  C1y C    30.3100  -16.5900
            15  C1x C    35.1400  -17.9900
            16  C1x C    35.1400  -16.5900
            17  C1z C    33.9500  -15.8900
            18  O5x O    25.4800  -20.7900
            19  C1a C    29.1200  -17.2900
            20  O1a O    29.1200  -15.8900
            21  C1a C    32.7600  -15.1900
            22  C5a C    33.9500  -14.2100
            23  C1a C    30.3100  -22.1900
            24  O1a O    35.1400  -15.1900
            25  C1b C    35.1400  -13.5100
            26  O5a O    32.7600  -13.5100
            27  O7a O    36.3300  -14.2100
            28  C7a C    37.5200  -13.5100
            29  C1a C    38.7100  -14.2100
            30  O6a O    37.5200  -12.1100
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26    7  23 1 #Down
            27   17  24 1 #Down
            28   22  25 1
            29   22  26 2
            30   25  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
///
ENTRY       C08180                      Compound
NAME        Prednisolone acetate;
            Prednisolone 21-acetate;
            Pricortin
FORMULA     C23H30O6
MASS        402.2042
REMARK      Same as: D00980
DBLINKS     CAS: 52-21-1
            PubChem: 10380
            NIKKAJI: J4.129G
ATOM        29
            1   C2x C    26.6700  -19.4600
            2   C5x C    26.6700  -20.8600
            3   C2x C    27.8600  -21.5600
            4   C2y C    29.1200  -20.8600
            5   C1z C    29.1200  -19.4600
            6   C2x C    27.8600  -18.7600
            7   C1x C    30.3100  -21.5600
            8   C1x C    31.5000  -20.8600
            9   C1y C    31.5000  -19.4600
            10  C1y C    30.3100  -18.7600
            11  C1y C    32.7600  -18.7600
            12  C1z C    32.7600  -17.3600
            13  C1x C    31.5000  -16.6600
            14  C1y C    30.3100  -17.3600
            15  C1x C    35.1400  -18.7600
            16  C1x C    35.1400  -17.3600
            17  C1z C    33.9500  -16.6600
            18  O5x O    25.4800  -21.5600
            19  C1a C    29.1200  -18.0600
            20  O1a O    29.1200  -16.6600
            21  C1a C    32.7600  -15.9600
            22  C5a C    33.9500  -14.9100
            23  O1a O    35.1400  -15.9600
            24  C1b C    35.1400  -14.2100
            25  O5a O    32.7600  -14.2100
            26  O7a O    36.3300  -14.9100
            27  C7a C    37.5200  -14.2100
            28  C1a C    38.7100  -14.9100
            29  O6a O    37.5200  -12.8100
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
///
ENTRY       C08181            Obsolete  Compound
NAME        Transferred to D00981
///
ENTRY       C08182                      Compound
NAME        Prednisolone tebutate;
            Prednisolone butyl acetete
FORMULA     C27H38O6
MASS        458.2668
REMARK      Same as: D00982
DBLINKS     CAS: 7681-14-3
            PubChem: 10382
            NIKKAJI: J8.959A
ATOM        33
            1   C2x C    16.4939  -20.5202
            2   C5x C    16.4939  -21.8810
            3   C2x C    17.6723  -22.5614
            4   C2y C    18.8508  -21.8810
            5   C1z C    18.8508  -20.5202
            6   C2x C    17.6723  -19.8397
            7   C1x C    20.0293  -22.5614
            8   C1x C    21.2078  -21.8810
            9   C1y C    21.2078  -20.5202
            10  C1y C    20.0293  -19.8397
            11  C1y C    22.3864  -19.8397
            12  C1z C    22.3864  -18.4789
            13  C1x C    21.2078  -17.7985
            14  C1y C    20.0293  -18.4789
            15  C1x C    24.7433  -19.8397
            16  C1x C    24.7433  -18.4789
            17  C1z C    23.5649  -17.7985
            18  O5x O    15.3154  -22.5614
            19  C1a C    18.8508  -19.1593
            20  O1a O    18.8528  -17.7997
            21  C1a C    22.3864  -17.1181
            22  C5a C    23.5649  -16.0938
            23  O1a O    24.7433  -17.1181
            24  C1b C    24.7473  -15.4112
            25  O5a O    22.3903  -15.4156
            26  O7a O    25.9113  -16.0833
            27  C7a C    27.1448  -15.3708
            28  C1b C    28.3553  -16.0693
            29  O6a O    27.1443  -13.9924
            30  C1d C    29.5320  -15.3896
            31  C1a C    30.7261  -16.0789
            32  C1a C    29.5317  -13.9926
            33  C1a C    29.5320  -16.7874
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   30  32 1
            36   30  33 1
///
ENTRY       C08183                      Compound
NAME        Triamcinolone acetonide
FORMULA     C24H31FO6
MASS        434.2105
REMARK      Same as: D00983
DBLINKS     CAS: 76-25-5
            PubChem: 10383
            LipidBank: SST0313
            NIKKAJI: J55.714E
ATOM        31
            1   C2x C    18.6900  -29.1900
            2   C5x C    18.6900  -30.5200
            3   C2x C    19.8800  -31.2200
            4   C2y C    21.0700  -30.5200
            5   C1z C    21.0700  -29.1900
            6   C2x C    19.8800  -28.4900
            7   C1x C    22.2600  -31.2200
            8   C1x C    23.4500  -30.5200
            9   C1y C    23.4500  -29.1900
            10  C1z C    22.2600  -28.4900
            11  C1y C    24.5000  -28.4900
            12  C1z C    24.5000  -27.1600
            13  C1x C    23.4500  -26.4600
            14  C1y C    22.2600  -27.1600
            15  C1x C    26.8800  -28.4900
            16  C1y C    26.8800  -27.1600
            17  C1z C    25.6900  -26.4600
            18  O5x O    17.5700  -31.2200
            19  C1a C    21.0700  -27.7900
            20  X   F    22.2600  -29.8200
            21  O1a O    21.0700  -26.4600
            22  C1a C    24.5000  -25.7600
            23  C5a C    25.6900  -24.8500
            24  O2x O    27.0900  -25.5500
            25  O5a O    26.8800  -24.2200
            26  C1b C    24.5000  -24.2200
            27  O1a O    23.4500  -24.8500
            28  O2x O    28.2800  -27.1600
            29  C1z C    28.4900  -25.5500
            30  C1a C    29.8900  -25.5500
            31  C1a C    28.4900  -24.2200
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Up
            27   17  24 1 #Down
            28   23  25 2
            29   23  26 1
            30   26  27 1
            31   16  28 1 #Down
            32   24  29 1
            33   29  28 1
            34   29  30 1
            35   29  31 1
///
ENTRY       C08184                      Compound
NAME        Triamcinolone diacetate
FORMULA     C25H31FO8
MASS        478.2003
REMARK      Same as: D00984
DBLINKS     CAS: 67-78-7
            PubChem: 10384
            NIKKAJI: J4.852F
ATOM        34
            1   C2x C    18.4100  -29.9600
            2   C5x C    18.4100  -31.2900
            3   C2x C    19.6000  -31.9900
            4   C2y C    20.7900  -31.2900
            5   C1z C    20.7900  -29.9600
            6   C2x C    19.6000  -29.2600
            7   C1x C    21.9800  -31.9900
            8   C1x C    23.1700  -31.2900
            9   C1y C    23.1700  -29.9600
            10  C1z C    21.9800  -29.2600
            11  C1y C    24.2200  -29.2600
            12  C1z C    24.2200  -27.9300
            13  C1x C    23.1700  -27.2300
            14  C1y C    21.9800  -27.9300
            15  C1x C    26.6000  -29.2600
            16  C1y C    26.6000  -27.9300
            17  C1z C    25.4100  -27.2300
            18  O5x O    17.2900  -31.9900
            19  C1a C    20.7900  -28.5600
            20  X   F    21.9800  -30.5900
            21  O1a O    20.7900  -27.2300
            22  C1a C    24.2200  -26.5300
            23  C5a C    25.4100  -25.6200
            24  O1a O    26.8100  -26.3200
            25  O5a O    26.6000  -24.9900
            26  C1b C    24.2200  -24.9900
            27  O7a O    23.1700  -25.6200
            28  C7a C    21.9800  -24.9900
            29  C1a C    20.7900  -25.6900
            30  O6a O    21.9800  -23.5200
            31  O7a O    27.8600  -27.2300
            32  C7a C    29.0500  -27.9300
            33  C1a C    30.2400  -27.2300
            34  O6a O    29.0500  -29.3300
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Up
            27   17  24 1 #Down
            28   23  25 2
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   28  30 2
            34   16  31 1 #Down
            35   31  32 1
            36   32  33 1
            37   32  34 2
///
ENTRY       C08185                      Compound
NAME        Triamcinolone hexacetonide
FORMULA     C30H41FO7
MASS        532.2836
REMARK      Same as: D00985
DBLINKS     CAS: 5611-51-8
            PubChem: 10385
            NIKKAJI: J8.026H
ATOM        38
            1   C2x C    18.6900  -29.9600
            2   C5x C    18.6900  -31.2900
            3   C2x C    19.8800  -31.9900
            4   C2y C    21.0700  -31.2900
            5   C1z C    21.0700  -29.9600
            6   C2x C    19.8800  -29.2600
            7   C1x C    22.2600  -31.9900
            8   C1x C    23.4500  -31.2900
            9   C1y C    23.4500  -29.9600
            10  C1z C    22.2600  -29.2600
            11  C1y C    24.5000  -29.2600
            12  C1z C    24.5000  -27.9300
            13  C1x C    23.4500  -27.2300
            14  C1y C    22.2600  -27.9300
            15  C1x C    26.8800  -29.2600
            16  C1y C    26.8800  -27.9300
            17  C1z C    25.6900  -27.2300
            18  O5x O    17.5700  -31.9900
            19  C1a C    21.0700  -28.5600
            20  X   F    22.2600  -30.5900
            21  O1a O    21.0700  -27.2300
            22  C1a C    24.5000  -26.5300
            23  C5a C    25.6900  -25.6200
            24  O2x O    27.0900  -26.3200
            25  O5a O    26.8800  -24.9900
            26  C1b C    24.5000  -24.9900
            27  O7a O    23.4500  -25.6200
            28  O2x O    28.2800  -27.9300
            29  C1z C    28.4900  -26.3200
            30  C1a C    29.8900  -26.3200
            31  C1a C    28.4900  -24.9900
            32  C7a C    22.2600  -24.9200
            33  C1b C    21.0700  -25.6200
            34  O6a O    22.2600  -23.5200
            35  C1d C    19.8800  -24.9900
            36  C1a C    18.6200  -25.6900
            37  C1a C    19.8800  -23.5900
            38  C1a C    19.8800  -26.3900
BOND        42
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   10  20 1 #Down
            24   14  21 1 #Up
            25   12  22 1 #Up
            26   17  23 1 #Up
            27   17  24 1 #Down
            28   23  25 2
            29   23  26 1
            30   26  27 1
            31   16  28 1 #Down
            32   24  29 1
            33   29  28 1
            34   29  30 1
            35   29  31 1
            36   27  32 1
            37   32  33 1
            38   32  34 2
            39   33  35 1
            40   35  36 1
            41   35  37 1
            42   35  38 1
///
ENTRY       C08186                      Compound
NAME        Fludrocortisone acetate
FORMULA     C23H31FO6
MASS        422.2105
REMARK      Same as: D00986
DBLINKS     CAS: 514-36-3
            PubChem: 10386
            LIPIDMAPS: LMST02030122
            NIKKAJI: J6.287A
ATOM        30
            1   C1x C    18.4800  -29.7500
            2   C5x C    18.4800  -31.1500
            3   C2x C    19.6700  -31.8500
            4   C2y C    20.8600  -31.1500
            5   C1z C    20.8600  -29.7500
            6   C1x C    19.6700  -29.0500
            7   C1x C    22.0500  -31.8500
            8   C1x C    23.2400  -31.1500
            9   C1y C    23.2400  -29.7500
            10  C1z C    22.0500  -29.0500
            11  C1y C    24.3600  -29.0500
            12  C1z C    24.3600  -27.7200
            13  C1x C    23.2400  -27.0200
            14  C1y C    22.0500  -27.7200
            15  O5x O    17.2900  -31.8500
            16  C1a C    20.8600  -28.3500
            17  O1a O    20.8600  -27.0200
            18  C1a C    24.3600  -26.3200
            19  X   F    22.0500  -30.4500
            20  C1x C    26.7400  -29.0500
            21  C1x C    26.7400  -27.7200
            22  C1z C    25.5500  -27.0200
            23  C5a C    25.5500  -25.6200
            24  O5a O    24.3600  -24.9200
            25  C1b C    26.7400  -24.9200
            26  O7a O    27.9300  -25.6200
            27  C7a C    29.1200  -24.9200
            28  C1a C    30.2400  -25.6200
            29  O6a O    29.1200  -23.5900
            30  O1a O    26.7400  -26.3200
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19   14  17 1 #Up
            20   12  18 1 #Up
            21   10  19 1 #Down
            22   11  20 1
            23   20  21 1
            24   21  22 1
            25   12  22 1
            26   22  23 1 #Up
            27   23  24 2
            28   23  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   22  30 1 #Down
///
ENTRY       C08187                      Compound
NAME        Cabergoline
FORMULA     C26H37N5O2
MASS        451.2947
REMARK      Same as: D00987
COMMENT     ergot alkaloid derivatives
DBLINKS     CAS: 81409-90-7
            PubChem: 10387
            ChEBI: 3286
            NIKKAJI: J134.029H
ATOM        33
            1   C1y C    16.1698  -12.6119
            2   C8y C    14.9855  -13.3060
            3   C1y C    17.3599  -13.3003
            4   C1x C    16.1698  -11.2350
            5   C8y C    14.9855  -14.6829
            6   C8x C    13.7895  -12.6176
            7   N1y N    18.5501  -12.6119
            8   C1x C    17.3658  -14.6771
            9   C1y C    17.3599  -10.5524
            10  C8y C    16.1698  -15.3656
            11  C8y C    13.7895  -15.3656
            12  C8x C    12.6052  -13.3060
            13  C1x C    18.5501  -11.2350
            14  C1b C    19.7344  -13.2944
            15  C5a C    17.3482   -9.1755
            16  C8x C    16.1698  -16.7424
            17  N4x N    13.7895  -16.7424
            18  C8x C    12.5993  -14.6829
            19  C2b C    20.9245  -12.6059
            20  N1c N    18.5384   -8.4871
            21  O5a O    16.1581   -8.4871
            22  C2a C    22.1088  -13.2886
            23  C5a C    18.5325   -7.1104
            24  C1b C    19.7227   -9.1698
            25  N1b N    19.7168   -6.4277
            26  O5a O    17.3365   -6.4277
            27  C1b C    20.9187   -8.4813
            28  C1b C    20.9070   -7.1045
            29  C1b C    22.1030   -9.1640
            30  C1a C    22.0913   -6.4220
            31  N1c N    23.2931   -8.4756
            32  C1a C    24.4774   -9.1581
            33  C1a C    23.9698   -7.2796
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    9  15 1 #Up
            15   10  16 2
            16   11  17 1
            17   11  18 2
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   19  22 2
            22   20  23 1
            23   20  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   31  32 1
            32   31  33 1
            33    8  10 1
            34    9  13 1
            35   12  18 1
            36   16  17 1
///
ENTRY       C08188            Obsolete  Compound
NAME        Transferred to D00988
///
ENTRY       C08189            Obsolete  Compound
NAME        Transferred to D00989
///
ENTRY       C08190            Obsolete  Compound
NAME        Transferred to D00990
///
ENTRY       C08192            Peptide   Compound
NAME        Sermorelin
FORMULA     C149H246N44O42S
MASS        3355.8187
SEQUENCE    Tyr Ala Asp Ala Ile Phe Thr Asn Ser Tyr Arg Lys Val Leu Gly Gln
            Leu Ser Ala Arg Lys Leu Leu Gln Asp Ile Met Ser Arg
REMARK      Same as: D08509
COMMENT     Growth hormone releasing hormone analogue.
DBLINKS     CAS: 86168-78-7
            PubChem: 10391
            NIKKAJI: J431.770J
ATOM        236
            1   C1c C    33.3459   -9.4882
            2   C1b C    33.3459  -10.8616
            3   N1b N    32.1249   -8.7794
            4   C5a C    34.5669   -8.7794
            5   C8y C    34.5780  -11.5594
            6   C5a C    30.9257   -9.4882
            7   N1b N    35.7661   -9.4771
            8   O5a O    34.5669   -7.4056
            9   C8x C    34.5780  -12.9224
            10  C8x C    35.7661  -10.8509
            11  C1c C    29.7154   -8.8012
            12  O5a O    30.9257  -10.8616
            13  C1c C    36.9764   -8.7794
            14  C8x C    35.7661  -13.6201
            15  C8x C    36.9764  -11.5158
            16  N1b N    28.4943   -9.4882
            17  C1c C    29.7746   -7.4056
            18  C5a C    38.1756   -9.4771
            19  C1c C    36.9764   -7.3838
            20  C8x C    36.9764  -12.9224
            21  C5a C    27.2951   -8.8122
            22  C1b C    30.9957   -6.7189
            23  C1a C    28.5643   -6.7189
            24  N1b N    39.3859   -8.7686
            25  O5a O    38.1756  -10.8398
            26  C1a C    38.1756   -6.6971
            27  O1a O    35.7443   -6.6971
            28  C1c C    26.0852   -9.4989
            29  O5a O    27.2951   -7.4274
            30  C1a C    31.0331   -5.3452
            31  C1c C    40.6069   -9.4446
            32  N1b N    24.8642   -8.8122
            33  C1a C    26.0852  -10.8834
            34  C5a C    41.8169   -8.7686
            35  C1b C    40.6069  -10.8398
            36  C5a C    23.6646   -9.4989
            37  N1b N    43.0161   -9.4335
            38  O5a O    41.8169   -7.3838
            39  C5a C    41.8387  -11.5158
            40  C1c C    22.4547   -8.8230
            41  O5a O    23.6646  -10.8945
            42  C1c C    44.2371   -8.7575
            43  N1a N    41.8387  -12.8677
            44  O5a O    43.0271  -10.8398
            45  N1b N    21.2336   -9.4989
            46  C1b C    22.4547   -7.4274
            47  C5a C    45.4581   -9.4335
            48  C1b C    44.2371   -7.3838
            49  C5a C    20.0344   -8.8230
            50  C6a C    23.6646   -6.7407
            51  N1b N    46.6466   -8.7575
            52  O5a O    45.3992  -10.8290
            53  O1a O    45.4581   -6.6863
            54  C1c C    18.8242   -9.5100
            55  O5a O    20.0234   -7.4385
            56  O6a O    24.8642   -7.4274
            57  O6a O    23.6646   -5.3452
            58  C1c C    47.8676   -9.4335
            59  N1b N    17.6249   -8.8230
            60  C1a C    18.8242  -10.9052
            61  C1b C    49.0668   -8.7575
            62  C5a C    47.8676  -10.8290
            63  C5a C    16.4039   -9.5318
            64  C8y C    49.0668   -7.3512
            65  N1b N    49.0997  -11.5050
            66  O5a O    46.6466  -11.5050
            67  C1c C    15.1829   -8.8341
            68  O5a O    16.4039  -10.9052
            69  C8x C    50.2879   -6.6753
            70  C8x C    47.8676   -6.6753
            71  C1c C    49.0668  -13.7289
            72  C1b C    15.1829   -7.4603
            73  N1a N    13.9837   -9.5318
            74  C8x C    50.2879   -5.2690
            75  C8x C    47.8676   -5.3016
            76  C5a C    47.8676  -14.4267
            77  C1b C    50.2771  -14.4267
            78  C8y C    16.4039   -6.7625
            79  C8y C    49.0668   -4.5820
            80  N1b N    47.8676  -15.8004
            81  O5a O    46.6358  -13.7289
            82  C1b C    50.2879  -15.8004
            83  C8x C    17.6249   -7.4385
            84  C8x C    16.3929   -5.3670
            85  O1a O    49.0668   -3.2085
            86  C1c C    46.6466  -16.5093
            87  C1b C    51.5089  -16.4982
            88  C8x C    18.8242   -6.7407
            89  C8x C    17.5924   -4.6803
            90  C5a C    45.4581  -15.8115
            91  C1b C    46.6466  -17.8937
            92  N1b N    51.5089  -17.8827
            93  C8y C    18.8242   -5.3562
            94  N1b N    44.2264  -16.4982
            95  O5a O    45.4256  -14.4267
            96  C1b C    47.8676  -18.5804
            97  C2c C    50.2879  -18.5586
            98  O1a O    20.0344   -4.6585
            99  C1c C    43.0053  -15.7897
            100 C1b C    47.8787  -19.9542
            101 N1a N    50.2507  -19.9542
            102 N2a N    49.0997  -17.8827
            103 C5a C    41.7843  -16.4438
            104 C1c C    42.9461  -14.4159
            105 C1b C    49.0997  -20.6519
            106 N1b N    40.5740  -15.7678
            107 O5a O    41.7732  -17.8609
            108 C1a C    44.1671  -13.7289
            109 C1a C    41.7251  -13.7071
            110 N1a N    49.0405  -22.0257
            111 C1c C    39.3748  -16.4438
            112 C5a C    38.1430  -15.7568
            113 C1b C    39.3641  -17.8501
            114 N1b N    36.9328  -16.4327
            115 O5a O    38.1538  -14.3612
            116 C1c C    38.1320  -18.5261
            117 C1b C    35.7336  -15.7350
            118 C1a C    36.9220  -17.8172
            119 C1a C    38.1212  -19.9105
            120 C5a C    34.5015  -16.4109
            121 N1b N    33.3241  -15.7131
            122 O5a O    34.5015  -17.8065
            123 C1c C    32.0812  -16.3891
            124 C5a C    30.8713  -15.7024
            125 C1b C    32.0812  -17.8065
            126 N1b N    29.6610  -16.3891
            127 O5a O    30.8713  -14.3069
            128 C1b C    30.8713  -18.4714
            129 C1c C    28.4618  -15.7024
            130 C5a C    30.8495  -19.8669
            131 C5a C    27.2408  -16.3891
            132 C1b C    28.4618  -14.3069
            133 N1a N    32.0812  -20.5429
            134 O5a O    29.6499  -20.5429
            135 N1b N    26.0305  -15.7024
            136 O5a O    27.2408  -17.8065
            137 C1c C    27.2408  -13.6309
            138 C1c C    24.8313  -16.3891
            139 C1a C    27.2408  -12.2353
            140 C1a C    26.0305  -14.3069
            141 C5a C    23.6210  -15.7024
            142 C1b C    24.8313  -17.8065
            143 N1b N    22.4000  -16.3891
            144 O5a O    23.6210  -14.3069
            145 O1a O    23.6102  -18.4824
            146 C1c C    21.2008  -15.7024
            147 C5a C    19.9797  -16.3891
            148 C1a C    21.2008  -14.3069
            149 N1b N    18.7698  -15.7024
            150 O5a O    19.9797  -17.8065
            151 C1c C    17.5706  -16.3891
            152 C5a C    17.5706  -17.8065
            153 C1b C    16.3495  -15.7024
            154 N1b N    16.3385  -18.4714
            155 O5a O    18.7698  -18.4824
            156 C1b C    16.3495  -14.3069
            157 C1c C    16.3385  -19.8669
            158 C1b C    15.1282  -13.6201
            159 C5a C    15.1282  -20.5429
            160 C1b C    17.5706  -20.5429
            161 N1b N    13.9290  -14.3069
            162 N1b N    15.1064  -21.9384
            163 O5a O    13.9072  -19.8562
            164 C1b C    18.7587  -19.8562
            165 C2c C    13.9072  -15.7024
            166 C1c C    16.3277  -22.6251
            167 C1b C    19.9690  -20.5321
            168 N1a N    12.6972  -16.3784
            169 N2a N    15.1064  -16.3891
            170 C5a C    16.3167  -24.0099
            171 C1b C    17.5377  -21.9384
            172 C1b C    21.1789  -19.8343
            173 N1b N    17.5269  -24.7077
            174 O5a O    15.0956  -24.6859
            175 C1c C    18.7369  -22.6251
            176 N1a N    22.3892  -20.5211
            177 C1c C    17.5269  -26.0922
            178 C1a C    18.7480  -24.0099
            179 C1a C    19.9690  -21.9384
            180 C5a C    18.7369  -26.8007
            181 C1b C    16.2948  -26.7789
            182 N1b N    19.9690  -26.1029
            183 O5a O    18.7369  -28.2181
            184 C1c C    16.2841  -28.2181
            185 C1c C    21.2008  -26.8118
            186 C1a C    15.0631  -28.8940
            187 C1a C    17.5159  -28.9048
            188 C5a C    22.4329  -26.1140
            189 C1b C    21.1789  -28.2288
            190 N1b N    23.6321  -26.8336
            191 O5a O    22.4329  -24.7077
            192 C1b C    22.4000  -28.9266
            193 C1c C    24.8423  -26.1358
            194 C5a C    22.3892  -30.3550
            195 C5a C    26.0741  -26.8443
            196 C1b C    24.8642  -24.7295
            197 N1a N    23.6102  -31.0528
            198 O5a O    21.1682  -31.0417
            199 N1b N    27.2951  -26.1466
            200 O5a O    26.0741  -28.2617
            201 C6a C    26.0852  -24.0317
            202 C1c C    28.5272  -26.8554
            203 O6a O    27.2951  -24.7403
            204 O6a O    26.0959  -22.6144
            205 C5a C    29.7590  -26.1684
            206 C1c C    28.5272  -28.2617
            207 N1b N    30.9693  -26.8772
            208 O5a O    29.7590  -24.7510
            209 C1b C    27.2844  -28.9595
            210 C1a C    29.7264  -28.9813
            211 C1c C    32.1792  -26.1466
            212 C1a C    27.2844  -30.3768
            213 C5a C    33.4113  -26.8443
            214 C1b C    32.1685  -24.7510
            215 N1b N    34.6216  -26.1140
            216 O5a O    33.4224  -28.2617
            217 C1b C    33.3677  -24.0317
            218 C1c C    35.8534  -26.8118
            219 S2a S    33.3570  -22.6144
            220 C5a C    37.0526  -26.1029
            221 C1b C    35.8052  -28.2288
            222 C1a C    34.5780  -21.9059
            223 N1b N    38.2954  -26.8007
            224 O5a O    37.0526  -24.7077
            225 O1a O    34.5842  -28.9484
            226 C1c C    39.5165  -26.0811
            227 C1b C    39.5757  -24.6748
            228 C5a C    40.7267  -26.7681
            229 C1b C    40.7860  -23.9552
            230 N1a N    41.9588  -26.0486
            231 O5a O    40.7486  -28.1855
            232 C1b C    40.8449  -22.5382
            233 N1b N    42.0441  -21.8293
            234 C2c C    42.0441  -20.4338
            235 N1a N    43.2544  -19.6927
            236 N2a N    40.8124  -19.7253
BOND        238
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 1
            17   13  18 1
            18   13  19 1
            19   14  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25   19  26 1
            26   19  27 1
            27   21  28 1
            28   21  29 2
            29   22  30 1
            30   24  31 1
            31   28  32 1
            32   28  33 1
            33   31  34 1
            34   31  35 1
            35   32  36 1
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   36  40 1
            40   36  41 2
            41   37  42 1
            42   39  43 1
            43   39  44 2
            44   40  45 1
            45   40  46 1
            46   42  47 1
            47   42  48 1
            48   45  49 1
            49   46  50 1
            50   47  51 1
            51   47  52 2
            52   48  53 1
            53   49  54 1
            54   49  55 2
            55   50  56 1
            56   50  57 2
            57   51  58 1
            58   54  59 1
            59   54  60 1
            60   58  61 1
            61   58  62 1
            62   59  63 1
            63   61  64 1
            64   62  65 1
            65   62  66 2
            66   63  67 1
            67   63  68 2
            68   64  69 2
            69   64  70 1
            70   65  71 1
            71   67  72 1
            72   67  73 1
            73   69  74 1
            74   70  75 2
            75   71  76 1
            76   71  77 1
            77   72  78 1
            78   74  79 2
            79   76  80 1
            80   76  81 2
            81   77  82 1
            82   78  83 2
            83   78  84 1
            84   79  85 1
            85   80  86 1
            86   82  87 1
            87   83  88 1
            88   84  89 2
            89   86  90 1
            90   86  91 1
            91   87  92 1
            92   88  93 2
            93   90  94 1
            94   90  95 2
            95   91  96 1
            96   92  97 1
            97   93  98 1
            98   94  99 1
            99   96 100 1
            100  97 101 1
            101  97 102 2
            102  99 103 1
            103  99 104 1
            104 100 105 1
            105 103 106 1
            106 103 107 2
            107 104 108 1
            108 104 109 1
            109 105 110 1
            110 106 111 1
            111 111 112 1
            112 111 113 1
            113 112 114 1
            114 112 115 2
            115 113 116 1
            116 114 117 1
            117 116 118 1
            118 116 119 1
            119 117 120 1
            120 120 121 1
            121 120 122 2
            122 121 123 1
            123 123 124 1
            124 123 125 1
            125 124 126 1
            126 124 127 2
            127 125 128 1
            128 126 129 1
            129 128 130 1
            130 129 131 1
            131 129 132 1
            132 130 133 1
            133 130 134 2
            134 131 135 1
            135 131 136 2
            136 132 137 1
            137 135 138 1
            138 137 139 1
            139 137 140 1
            140 138 141 1
            141 138 142 1
            142 141 143 1
            143 141 144 2
            144 142 145 1
            145 143 146 1
            146 146 147 1
            147 146 148 1
            148 147 149 1
            149 147 150 2
            150 149 151 1
            151 151 152 1
            152 151 153 1
            153 152 154 1
            154 152 155 2
            155 153 156 1
            156 154 157 1
            157 156 158 1
            158 157 159 1
            159 157 160 1
            160 158 161 1
            161 159 162 1
            162 159 163 2
            163 160 164 1
            164 161 165 1
            165 162 166 1
            166 164 167 1
            167 165 168 1
            168 165 169 2
            169 166 170 1
            170 166 171 1
            171 167 172 1
            172 170 173 1
            173 170 174 2
            174 171 175 1
            175 172 176 1
            176 173 177 1
            177 175 178 1
            178 175 179 1
            179 177 180 1
            180 177 181 1
            181 180 182 1
            182 180 183 2
            183 181 184 1
            184 182 185 1
            185 184 186 1
            186 184 187 1
            187 185 188 1
            188 185 189 1
            189 188 190 1
            190 188 191 2
            191 189 192 1
            192 190 193 1
            193 192 194 1
            194 193 195 1
            195 193 196 1
            196 194 197 1
            197 194 198 2
            198 195 199 1
            199 195 200 2
            200 196 201 1
            201 199 202 1
            202 201 203 1
            203 201 204 2
            204 202 205 1
            205 202 206 1
            206 205 207 1
            207 205 208 2
            208 206 209 1
            209 206 210 1
            210 207 211 1
            211 209 212 1
            212 211 213 1
            213 211 214 1
            214 213 215 1
            215 213 216 2
            216 214 217 1
            217 215 218 1
            218 217 219 1
            219 218 220 1
            220 218 221 1
            221 219 222 1
            222 220 223 1
            223 220 224 2
            224 221 225 1
            225 223 226 1
            226 226 227 1
            227 226 228 1
            228 227 229 1
            229 228 230 1
            230 228 231 2
            231 229 232 1
            232 232 233 1
            233 233 234 1
            234 234 235 1
            235 234 236 2
            236  15  20 1
            237  75  79 1
            238  89  93 1
///
ENTRY       C08193                      Compound
NAME        Aurothioglucose
FORMULA     C6H11AuO5S
MASS        391.9993
REMARK      Same as: D00991
DBLINKS     CAS: 12192-57-3
            PubChem: 10392
            NIKKAJI: J34.142H
ATOM        13
            1   C1y C    -0.7172    0.4759
            2   O2x O     0.0034    0.8931
            3   C1y C    -0.7172   -0.3517
            4   C1b C    -1.4379    0.8931
            5   C1y C     0.7172    0.4759
            6   C1y C     0.0034   -0.7655
            7   O1a O    -1.4379   -0.7655
            8   O1a O    -2.1552    0.4793
            9   C1y C     0.7172   -0.3517
            10  S2a S     1.4379    0.8931
            11  O1a O     0.0034   -1.5931
            12  O1a O     1.4379   -0.7655
            13  Z   Au    2.1517    0.4759
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1
///
ENTRY       C08194            Obsolete  Compound
NAME        Transferred to D00992
///
ENTRY       C08195                      Compound
NAME        Meclofenoxate
FORMULA     C12H16ClNO3
MASS        257.0819
REMARK      Same as: D00993
DBLINKS     CAS: 51-68-3
            PubChem: 10394
            NIKKAJI: J4.124F
ATOM        17
            1   C8y C    28.7905  -19.0282
            2   C8x C    28.7554  -20.4227
            3   C8x C    29.9972  -18.3199
            4   O2a O    27.5719  -18.3257
            5   C8x C    29.9972  -21.1264
            6   C8x C    31.2100  -19.0223
            7   C1b C    26.3593  -19.0282
            8   C8y C    31.2100  -20.4227
            9   C7a C    25.1408  -18.3257
            10  X   Cl   32.4283  -21.1264
            11  O7a O    23.9269  -19.0282
            12  O6a O    25.1408  -16.9256
            13  C1b C    22.7144  -18.3257
            14  C1b C    21.4958  -19.0282
            15  N1c N    20.2831  -18.3257
            16  C1a C    19.0705  -19.0282
            17  C1a C    20.2831  -16.9256
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17    6   8 1
///
ENTRY       C08196            Obsolete  Compound
NAME        Transferred to D00994
///
ENTRY       C08197                      Compound
NAME        Neostigmine bromide;
            Neo proserine
FORMULA     C12H19N2O2. Br
MASS        302.063
REMARK      Same as: D00995
COMMENT     reversible cholinesterase inhibitors
DBLINKS     CAS: 114-80-7
            PubChem: 10396
            ChEBI: 179557
            NIKKAJI: J139.050C
ATOM        17
            1   C8y C    23.6886  -16.9984
            2   C8x C    24.9088  -16.2918
            3   C8x C    23.6943  -18.4055
            4   O7a O    22.4740  -16.2978
            5   C8y C    26.1232  -16.9984
            6   C8x C    24.9088  -19.1061
            7   C7a C    21.2597  -17.0042
            8   C8x C    26.1232  -18.3997
            9   N1d N    27.3435  -16.2918 #+
            10  N1c N    20.0394  -16.3035
            11  O6a O    21.2597  -18.4114
            12  C1a C    28.5228  -15.5096
            13  C1a C    26.6779  -15.2294
            14  C1a C    28.1667  -17.5004
            15  C1a C    18.8308  -17.0101
            16  C1a C    20.0394  -14.8965
            17  X   Br   31.2903  -17.3137 #-
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16    6   8 1
///
ENTRY       C08198            Obsolete  Compound
NAME        Transferred to D00996
///
ENTRY       C08199            Obsolete  Compound
NAME        Transferred to D00997
///
ENTRY       C08200            Obsolete  Compound
NAME        Transferred to D00998
///
ENTRY       C08201                      Compound
NAME        Acetylcholine chloride
FORMULA     C7H16NO2. Cl
MASS        181.087
REMARK      Same as: D00999
DBLINKS     CAS: 60-31-1
            PubChem: 10400
            ChEBI: 2417
            NIKKAJI: J231.275A
ATOM        11
            1   N1d N    17.4483  -17.4183 #+
            2   C1b C    18.5738  -18.0657
            3   C1a C    16.6728  -15.9663
            4   C1a C    15.9437  -17.4126
            5   C1a C    16.6728  -18.8646
            6   C1b C    19.7051  -17.4183
            7   O7a O    20.8363  -18.0657
            8   C7a C    21.9677  -17.4183
            9   C1a C    23.0874  -18.0657
            10  O6a O    21.9677  -16.1121
            11  X   Cl   26.5628  -17.6982 #-
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C08202            Obsolete  Compound
NAME        Transferred to D01000
///
ENTRY       C08203            Obsolete  Compound
NAME        Transferred to D01001
///
ENTRY       C08204            Obsolete  Compound
NAME        Transferred to D01002
///
ENTRY       C08205            Obsolete  Compound
NAME        Transferred to D01003
///
ENTRY       C08206            Obsolete  Compound
NAME        Transferred to D01004
///
ENTRY       C08207            Obsolete  Compound
NAME        Transferred to D01005
///
ENTRY       C08208            Obsolete  Compound
NAME        Transferred to D01006
///
ENTRY       C08209            Obsolete  Compound
NAME        Transferred to D01007
///
ENTRY       C08210            Obsolete  Compound
NAME        Transferred to D01008
///
ENTRY       C08211                      Compound
NAME        Doxercalciferol;
            1alpha-Hydroxyergocalciferol
FORMULA     C28H44O2
MASS        412.3341
REMARK      Same as: D01009
DBLINKS     CAS: 54573-75-0
            PubChem: 10410
            PDB-CCD: V2H
            NIKKAJI: J527.612H
ATOM        30
            1   C1z C    30.1125  -15.3936
            2   C1y C    30.1066  -16.7611
            3   C1y C    31.2988  -14.7157
            4   C1x C    28.9262  -14.7098
            5   C1a C    30.1008  -14.1429
            6   C2y C    28.9262  -17.4506
            7   C1x C    32.4791  -16.7026
            8   C1x C    32.4851  -15.4053
            9   C1c C    31.3045  -13.3423
            10  C1x C    27.7457  -15.3936
            11  C2b C    28.9320  -18.8179
            12  C1x C    27.7457  -16.7611
            13  C2b C    32.4968  -12.6645
            14  C1a C    30.1008  -12.6353
            15  C2b C    27.7516  -19.5075
            16  C2b C    33.6831  -13.3540
            17  C2y C    26.5594  -18.8239
            18  C1c C    34.8693  -12.6761
            19  C2y C    26.5594  -17.4622
            20  C1x C    25.3731  -19.5192
            21  C1c C    36.0557  -13.3657
            22  C1a C    34.8751  -11.2795
            23  C1y C    25.3673  -16.7785
            24  C2a C    26.4951  -16.1240
            25  C1y C    24.1927  -18.8355
            26  C1a C    37.2420  -12.6821
            27  C1a C    36.0615  -14.7740
            28  C1x C    24.1868  -17.4681
            29  O1a O    25.3556  -15.3760
            30  O1a O    22.9830  -19.5309
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   13  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   21  26 1
            26   21  27 1
            27   23  28 1
            28   23  29 1 #Down
            29   25  30 1 #Up
            30    7   8 1
            31   10  12 1
            32   25  28 1
///
ENTRY       C08212                      Compound
NAME        Levothyroxine sodium anhydrous
FORMULA     C15H10I4NO4. Na
MASS        798.6686
REMARK
DBLINKS     CAS: 55-03-8
            PubChem: 10411
            ChEBI: 6446
            NIKKAJI: J61.561G
ATOM        25
            1   C8y C    36.8202  -17.9165
            2   O2a O    35.6161  -17.2150
            3   C8x C    36.8259  -19.3077
            4   C8x C    38.0360  -17.1916
            5   C8y C    34.4235  -16.5135
            6   C8y C    38.0477  -19.9918
            7   C8y C    39.2520  -17.8756
            8   C8y C    33.2134  -17.2092
            9   C8y C    34.4235  -15.1048
            10  C8y C    39.2637  -19.2727
            11  X   I    38.0653  -21.3829
            12  X   I    40.4503  -17.1507
            13  C8x C    32.0093  -16.5194
            14  X   I    33.1494  -18.6239
            15  C8x C    33.2134  -14.3975
            16  X   I    35.6335  -14.3916
            17  O1a O    40.4854  -19.9507
            18  C8y C    32.0093  -15.1048
            19  C1b C    30.8110  -14.3916
            20  C1c C    29.6067  -15.0931
            21  C6a C    28.4142  -14.3858
            22  N1a N    29.6184  -16.5077
            23  O6a O    28.4200  -12.9712
            24  O7a O    27.2100  -15.0873 #-
            25  Z   Na   25.1317  -15.1076 #+
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   10  17 1
            17   13  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 2
            23   21  24 1
            24    7  10 1
            25   15  18 2
///
ENTRY       C08213            Obsolete  Compound
NAME        Transferred to D01010
///
ENTRY       C08214            Obsolete  Compound
NAME        Transferred to D01011
///
ENTRY       C08215                      Compound
NAME        Thyroid
REMARK      Same as: D01012 D06482
DBLINKS     CAS: 8028-36-2
            PubChem: 10414
            NIKKAJI: J209.266B
///
ENTRY       C08216            Obsolete  Compound
NAME        Transferred to D01013
///
ENTRY       C08217                      Compound
NAME        Iopanoic acid
FORMULA     C11H12I3NO2
MASS        570.8002
REMARK      Same as: D01014
DBLINKS     CAS: 96-83-3
            PubChem: 10416
            NIKKAJI: J3.973J
ATOM        17
            1   C8y C    20.7264  -16.6544
            2   C1b C    20.7264  -15.2528
            3   C8y C    21.9410  -17.3610
            4   C8y C    19.5118  -17.3552
            5   C1c C    19.5175  -14.5520
            6   C8y C    21.9410  -18.7626
            7   X   I    23.1499  -16.6427
            8   C8x C    19.5118  -18.7568
            9   X   I    18.2912  -16.6485
            10  C6a C    19.5175  -13.1563
            11  C1b C    18.3086  -15.2528
            12  C8y C    20.7264  -19.4576
            13  N1a N    23.1499  -19.4517
            14  O6a O    18.3086  -12.4613
            15  O6a O    20.7264  -12.4613
            16  C1a C    17.0998  -14.5520
            17  X   I    20.7206  -20.8590
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17    8  12 2
///
ENTRY       C08218            Obsolete  Compound
NAME        Transferred to D01015
///
ENTRY       C08219                      Compound
NAME        Potassium iodide
FORMULA     K. I
MASS        165.8682
REMARK      Same as: D01016
DBLINKS     CAS: 7681-11-0
            PubChem: 10418
            ChEBI: 8346
            NIKKAJI: J43.931B
ATOM        2
            1   Z   K    22.5297  -16.1700 #+
            2   X   I    23.9503  -16.1700 #-
BOND        0
///
ENTRY       C08220            Obsolete  Compound
NAME        Transferred to D01017
///
ENTRY       C08221            Obsolete  Compound
NAME        Transferred to D01018
///
ENTRY       C08222            Obsolete  Compound
NAME        Transferred to D01019
///
ENTRY       C08223            Obsolete  Compound
NAME        Transferred to D01020
///
ENTRY       C08224            Obsolete  Compound
NAME        Transferred to D01021
///
ENTRY       C08225            Obsolete  Compound
NAME        Transferred to D01022
///
ENTRY       C08226            Obsolete  Compound
NAME        Transferred to D00756
///
ENTRY       C08227            Obsolete  Compound
NAME        Transferred to D01024
///
ENTRY       C08228                      Compound
NAME        Levobunolol hydrochloride
FORMULA     C17H25NO3. HCl
MASS        327.1601
REMARK      Same as: D01025
DBLINKS     CAS: 27912-14-7
            PubChem: 10427
            ChEBI: 6439
            NIKKAJI: J243.812G
ATOM        22
            1   C8y C    26.9278  -17.5209
            2   C8y C    25.7120  -16.8228
            3   C8y C    28.1378  -16.8228
            4   C1x C    26.9278  -18.9172
            5   C8x C    25.7120  -15.4209
            6   C5x C    24.4961  -17.5209
            7   C8x C    28.1378  -15.4209
            8   O2a O    29.3481  -17.5150
            9   C1x C    25.7176  -19.6269
            10  C8x C    26.9278  -14.7226
            11  C1x C    24.5017  -18.9229
            12  O5x O    23.2859  -16.8286
            13  C1b C    30.5521  -16.8228
            14  C1c C    31.7680  -17.5150
            15  C1b C    32.9783  -16.8171
            16  O1a O    31.7680  -18.9172
            17  N1b N    34.1942  -17.5150
            18  C1d C    35.4043  -16.8171
            19  C1a C    36.6299  -16.1101
            20  C1a C    36.1065  -18.0347
            21  C1a C    34.7074  -15.6089
            22  X   Cl   40.9087  -17.0613
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   15  17 1
            17   17  18 1
            18    7  10 2
            19    9  11 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
///
ENTRY       C08229            Obsolete  Compound
NAME        Transferred to D01026
///
ENTRY       C08230                      Compound
NAME        Hydroxocobalamin;
            Vitamin B12a;
            Hydroxycobalamin;
            Hydroxycob(lll)alamin
FORMULA     C62H89CoN13O15P
MASS        1345.5671
REMARK      Same as: D01027
DBLINKS     CAS: 13422-51-0
            PubChem: 10429
            ChEBI: 27786
            NIKKAJI: J2.206.660I
ATOM        92
            1   Z   Co   23.0566  -15.4147 #+
            2   N2x N    21.7276  -14.1535
            3   N1y N    21.7276  -16.8112
            4   N2x N    24.4304  -14.1985
            5   N2x N    24.4004  -16.7811
            6   N5x N    25.1704  -25.5382
            7   C1z C    20.5041  -14.3485
            8   C2y C    21.9454  -12.9373
            9   C1y C    20.5041  -16.6309
            10  C2y C    21.9303  -18.0348
            11  C2y C    24.1676  -12.9747
            12  C2y C    25.6766  -14.3111
            13  C2y C    24.1827  -17.9897
            14  C2y C    25.6466  -16.6159
            15  C8y C    26.3341  -25.9061
            16  C8x C    24.4571  -26.5293
            17  C1z C    19.9408  -13.2299
            18  C1a C    19.2877  -14.6790
            19  C1y C    20.8343  -12.3590
            20  C2y C    23.0640  -12.5169
            21  C1y C    19.9408  -17.7345
            22  C1z C    20.8343  -18.6130
            23  C2y C    23.0640  -18.4702
            24  C1z C    25.2488  -12.3590
            25  C1y C    26.1722  -13.1774
            26  C2x C    26.1347  -15.4598
            27  C1y C    25.2638  -18.5830
            28  C1z C    26.1722  -17.7345
            29  C8y C    26.3265  -27.1299
            30  C8x C    27.3852  -25.3055
            31  N4y N    25.1704  -27.5127
            32  C1b C    17.0922  -13.2225
            33  C1a C    19.6105  -12.0213
            34  C1b C    20.8568  -11.1204
            35  C1a C    23.0566  -11.2630
            36  C1b C    18.6045  -17.8621
            37  C1b C    20.4693  -20.8242
            38  C1a C    21.7331  -21.3707
            39  C1a C    23.0566  -19.7090
            40  C1b C    25.2412  -11.1054
            41  C1a C    23.8374  -10.0064
            42  C1b C    27.4184  -13.1700
            43  C1b C    25.3914  -19.8216
            44  C1a C    27.3733  -17.4193
            45  C1a C    26.6300  -18.9056
            46  C8x C    27.3852  -27.7380
            47  C8y C    28.4438  -25.9061
            48  C1y C    19.5786  -29.6958
            49  C5a C    16.4841  -12.1489
            50  C1b C    19.7908  -10.4973
            51  C5a C    18.1690  -19.0108
            52  C1b C    19.2481  -21.1673
            53  C5a C    26.3148  -10.4823
            54  C1b C    28.0191  -12.0888
            55  C1b C    26.5175  -20.3321
            56  C8y C    28.4438  -27.1299
            57  C1a C    29.5023  -25.3055
            58  C1y C    19.2107  -28.5247
            59  O2x O    18.5199  -30.2965
            60  N1a N    15.2453  -12.1339
            61  O5a O    17.1072  -11.0827
            62  C5a C    19.8058   -9.2511
            63  N1a N    16.9454  -19.2135
            64  O5a O    18.9500  -19.9568
            65  C5a C    19.2407  -22.4136
            66  N1a N    26.3074   -9.2361
            67  O5a O    27.3960  -11.0978
            68  C5a C    29.2653  -12.0814
            69  C5a C    26.6377  -21.5633
            70  C1a C    29.5023  -27.7380
            71  C1y C    17.9795  -28.5097
            72  O1a O    19.9389  -27.5487
            73  C1y C    17.6041  -29.6658
            74  N1a N    18.7323   -8.6277
            75  O5a O    20.8868   -8.6428
            76  N1b N    18.1671  -23.0367
            77  O5a O    20.2993  -23.0443
            78  N1a N    29.8810  -11.0002
            79  O5a O    29.8958  -13.1624
            80  N1a N    25.6242  -22.2766
            81  O5a O    27.7787  -22.0815
            82  O2b O    17.2736  -27.5112
            83  C1b C    16.3503  -30.0862
            84  C1b C    18.1671  -24.3206
            85  P1b P    15.9148  -26.9106
            86  O1a O    16.0951  -31.3775
            87  C1c C    17.0485  -24.9661
            88  O2b O    17.0559  -26.2500
            89  O1c O    14.7738  -26.2500 #-
            90  O1c O    14.9839  -27.8415
            91  C1a C    15.9449  -24.3206
            92  O1a O    21.5190  -10.2064
BOND        99
            1     1   3 1
            2     2   7 1
            3     2   8 2
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     4  12 2
            8     5  13 2
            9     5  14 1
            10    6  15 1
            11    6  16 2
            12    7  17 1
            13    7  18 1 #Down
            14    8  19 1
            15    8  20 1
            16    9  21 1
            17   10  22 1
            18   10  23 2
            19   11  24 1
            20   12  25 1
            21   12  26 1
            22   13  27 1
            23   14  28 1
            24   15  29 2
            25   15  30 1
            26   16  31 1
            27   17  32 1 #Up
            28   17  33 1 #Down
            29   19  34 1 #Down
            30   20  35 1
            31   21  36 1 #Up
            32   22  37 1 #Down
            33   22  38 1 #Up
            34   23  39 1
            35   24  40 1 #Up
            36   24  41 1 #Down
            37   25  42 1 #Down
            38   27  43 1 #Down
            39   28  44 1
            40   28  45 1
            41   29  46 1
            42   30  47 2
            43   48  31 1 #Up
            44   32  49 1
            45   34  50 1
            46   36  51 1
            47   37  52 1
            48   40  53 1
            49   42  54 1
            50   43  55 1
            51   46  56 2
            52   47  57 1
            53   48  58 1
            54   48  59 1
            55   49  60 1
            56   49  61 2
            57   50  62 1
            58   51  63 1
            59   51  64 2
            60   52  65 1
            61   53  66 1
            62   53  67 2
            63   54  68 1
            64   55  69 1
            65   56  70 1
            66   58  71 1
            67   58  72 1 #Up
            68   73  59 1
            69   62  74 1
            70   62  75 2
            71   65  76 1
            72   65  77 2
            73   68  78 1
            74   68  79 2
            75   69  80 1
            76   69  81 2
            77   71  82 1 #Up
            78   73  83 1 #Down
            79   76  84 1
            80   82  85 1
            81   83  86 1
            82   84  87 1
            83   85  88 1
            84   85  89 1
            85   85  90 2
            86   87  91 1 #Down
            87    7   9 1
            88   11  20 2
            89   13  23 1
            90   14  26 2
            91   17  19 1
            92   21  22 1
            93   24  25 1
            94   27  28 1
            95   29  31 1
            96   47  56 1
            97   71  73 1
            98   87  88 1
            99    1  92 1 #Up
///
ENTRY       C08231            Obsolete  Compound
NAME        Transferred to D01028
///
ENTRY       C08233                      Compound
NAME        Risedronic acid;
            Risedronate
FORMULA     C7H11NO7P2
MASS        283.0011
REMARK      Same as: D08484
DBLINKS     CAS: 105462-24-6
            PubChem: 10432
            PDB-CCD: RIS
            NIKKAJI: J476.065D
ATOM        17
            1   C1d C    23.2400  -23.8700
            2   P1b P    24.4300  -24.5000
            3   P1b P    22.0500  -24.5000
            4   C1b C    23.2400  -22.5400
            5   C8y C    24.4300  -21.8400
            6   C8x C    25.5500  -22.5400
            7   N5x N    26.7400  -21.8400
            8   C8x C    26.7400  -20.4400
            9   C8x C    25.5500  -19.7400
            10  C8x C    24.4300  -20.4400
            11  O1c O    20.8600  -23.8700
            12  O1c O    22.0500  -25.9000
            13  O1c O    20.5100  -25.4800
            14  O1c O    25.5500  -23.8700
            15  O1c O    24.4300  -25.9000
            16  O1c O    25.5500  -25.2000
            17  O1a O    23.2400  -25.2700
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    3  11 2
            12    3  12 1
            13    3  13 1
            14    2  14 2
            15    2  15 1
            16    2  16 1
            17    1  17 1
///
ENTRY       C08234                      Compound
NAME        beta-Cymaropyranose;
            D-Cymarose;
            Cymarose;
            2,6-Dideoxy-3-O-methyl-D-ribo-hexose
FORMULA     C7H14O4
MASS        162.0892
DBLINKS     CAS: 579-04-4
            PubChem: 10433
            ChEBI: 10366
            KNApSAcK: C00001114
            NIKKAJI: J1.909.144I
ATOM        11
            1   C1y C     0.1966   -0.5655
            2   C1y C    -0.5241   -0.1517
            3   C1x C     0.9138   -0.1517
            4   O2a O     0.1966   -1.3897
            5   C1y C    -0.5241    0.6759
            6   O1a O    -1.2414   -0.5655
            7   C1y C     0.9138    0.6759
            8   C1a C    -0.5172   -1.8035
            9   O2x O     0.1966    1.0931
            10  C1a C    -1.2414    1.0931
            11  O1a O     1.6276    1.0862
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    7   9 1
///
ENTRY       C08235                      Compound
NAME        beta-D-Digitalopyranose;
            Digitalose
FORMULA     C7H14O5
MASS        178.0841
DBLINKS     CAS: 4481-08-7
            PubChem: 10434
            ChEBI: 10368
            KNApSAcK: C00001116
            NIKKAJI: J2.765.417G
ATOM        12
            1   C1y C     0.0621   -0.5172
            2   C1y C    -0.6552   -0.1034
            3   C1y C     0.7724   -0.1034
            4   O2a O     0.0621   -1.3379
            5   C1y C    -0.6552    0.7207
            6   O1a O    -1.3724   -0.5172
            7   C1y C     0.7724    0.7207
            8   O1a O     1.4862   -0.5172
            9   C1a C    -0.6517   -1.7552
            10  O2x O     0.0621    1.1345
            11  C1a C    -1.3724    1.1345
            12  O1a O     1.4862    1.1345
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    7  10 1
///
ENTRY       C08236                      Compound
NAME        alpha-D-Mannoheptulopyranose;
            Mannoheptulose
FORMULA     C7H14O7
MASS        210.074
DBLINKS     CAS: 654-29-5
            PubChem: 10435
            ChEBI: 28657
            NIKKAJI: J92.816J
ATOM        14
            1   C1z C     0.5966    0.4414
            2   O2x O    -0.1034    0.8448
            3   C1y C     0.5966   -0.3690
            4   C1b C     1.2207    1.0207
            5   O1a O     1.3897    0.0069
            6   C1y C    -0.8103    0.4414
            7   C1y C    -0.1034   -0.7690
            8   O1a O     1.3000   -0.7655
            9   O1a O     2.0552    0.5828
            10  C1y C    -0.8103   -0.3690
            11  C1b C    -1.5069    0.8483
            12  O1a O    -0.1034   -1.5759
            13  O1a O    -1.5138   -0.7724
            14  O1a O    -2.2069    0.4414
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Down
            13   11  14 1
            14    7  10 1
///
ENTRY       C08237                      Compound
NAME        beta-L-Oleandropyranose;
            Oleandrose
FORMULA     C7H14O4
MASS        162.0892
DBLINKS     CAS: 6786-76-1
            PubChem: 10436
            ChEBI: 10423
            KNApSAcK: C00001127
            NIKKAJI: J252.789H
ATOM        11
            1   C1y C     0.1966   -0.5621
            2   C1y C    -0.5207   -0.1483
            3   C1x C     0.9103   -0.1483
            4   O2a O     0.1966   -1.3862
            5   C1y C    -0.5207    0.6759
            6   O1a O    -1.2345   -0.5621
            7   C1y C     0.9103    0.6759
            8   C1a C    -0.5172   -1.8000
            9   O2x O     0.1966    1.0862
            10  C1a C    -1.2345    1.0862
            11  O1a O     1.6207    1.0862
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Down
            11    7   9 1
///
ENTRY       C08238                      Compound
NAME        alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-
            6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose;
            Ajugose
FORMULA     C36H62O31
MASS        990.3275
DBLINKS     CAS: 512-72-1
            PubChem: 10437
            KNApSAcK: C00001133
            NIKKAJI: J83.329K
ATOM        67
            1   C1z C     4.5724    1.2414
            2   O2a O     4.1000    0.9690
            3   O2x O     4.9379    1.5138
            4   C1y C     4.7034    0.8034
            5   C1b C     4.2448    1.5414
            6   C1y C     3.7172    0.7034
            7   C1y C     5.3103    1.2414
            8   C1y C     5.1690    0.8034
            9   O1a O     4.4448    0.4310
            10  O1a O     3.8138    1.3241
            11  O2x O     3.3138    0.9241
            12  C1y C     3.7172    0.2379
            13  C1b C     5.6690    1.4931
            14  O1a O     5.4379    0.4310
            15  C1y C     2.9172    0.7034
            16  C1y C     3.3138    0.0069
            17  O1a O     4.1103    0.0069
            18  O1a O     6.0000    1.2345
            19  C1b C     2.5172    0.9241
            20  C1y C     2.9172    0.2379
            21  O1a O     3.3138   -0.4552
            22  O2a O     2.0552    0.6621
            23  O1a O     2.5172    0.0069
            24  C1y C     1.5966    0.4069
            25  O2x O     1.1966    0.6345
            26  C1y C     1.5966   -0.0483
            27  C1y C     0.8000    0.4069
            28  C1y C     1.1966   -0.2828
            29  O1a O     1.9931   -0.2828
            30  C1b C     0.3966    0.6414
            31  C1y C     0.8000   -0.0483
            32  O1a O     1.1966   -0.7414
            33  O2a O    -0.0103    0.4069
            34  O1a O     0.3966   -0.2828
            35  C1y C    -0.4966    0.0897
            36  O2x O    -0.8897    0.3172
            37  C1y C    -0.4966   -0.3759
            38  C1y C    -1.2931    0.0897
            39  C1y C    -0.8897   -0.6069
            40  O1a O    -0.0966   -0.6069
            41  C1b C    -1.6862    0.3172
            42  C1y C    -1.2931   -0.3759
            43  O1a O    -0.8897   -1.0621
            44  O2a O    -2.1103    0.0655
            45  O1a O    -1.6862   -0.6069
            46  C1y C    -2.5621   -0.1931
            47  O2x O    -2.9621    0.0379
            48  C1y C    -2.5621   -0.6517
            49  C1y C    -3.3690   -0.1931
            50  C1y C    -2.9621   -0.8862
            51  O1a O    -2.1655   -0.8862
            52  C1b C    -3.7621    0.0379
            53  C1y C    -3.3690   -0.6517
            54  O1a O    -2.9621   -1.3483
            55  O2a O    -4.2000   -0.2414
            56  O1a O    -3.7621   -0.8862
            57  C1y C    -4.6448   -0.5000
            58  O2x O    -5.0414   -0.2690
            59  C1y C    -4.6448   -0.9586
            60  C1y C    -5.4414   -0.5000
            61  C1y C    -5.0414   -1.1862
            62  O1a O    -4.2552   -1.1862
            63  C1y C    -5.4414   -0.9586
            64  C1b C    -5.8414   -0.2690
            65  O1a O    -5.0414   -1.6517
            66  O1a O    -5.8414   -1.1862
            67  O1a O    -6.2759   -0.5000
BOND        72
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1 #Up
            19   15  20 1
            20   16  21 1 #Up
            21   19  22 1
            22   20  23 1 #Down
            23   24  22 1 #Down
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1 #Up
            30   27  31 1
            31   28  32 1 #Up
            32   30  33 1
            33   31  34 1 #Up
            34   35  33 1 #Down
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Down
            40   38  41 1 #Up
            41   38  42 1
            42   39  43 1 #Up
            43   41  44 1
            44   42  45 1 #Up
            45   46  44 1 #Down
            46   46  47 1
            47   46  48 1
            48   47  49 1
            49   48  50 1
            50   48  51 1 #Down
            51   49  52 1 #Up
            52   49  53 1
            53   50  54 1 #Up
            54   52  55 1
            55   53  56 1 #Up
            56   57  55 1 #Down
            57   57  58 1
            58   57  59 1
            59   58  60 1
            60   59  61 1
            61   59  62 1 #Down
            62   60  63 1
            63   60  64 1 #Up
            64   61  65 1 #Up
            65   63  66 1 #Up
            66   64  67 1
            67    7   8 1
            68   16  20 1
            69   28  31 1
            70   39  42 1
            71   50  53 1
            72   61  63 1
///
ENTRY       C08239                      Compound
NAME        beta-D-Fructofuranosyl
            O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside;
            Gentianose
FORMULA     C18H32O16
MASS        504.169
DBLINKS     CAS: 25954-44-3
            PubChem: 10438
            ChEBI: 28782
            KNApSAcK: C00001135
            NIKKAJI: J17.211A
ATOM        34
            1   C1z C     2.7241    1.3241
            2   O2a O     1.8138    0.6586
            3   O2x O     3.3759    1.7966
            4   C1y C     2.9759    0.5690
            5   C1b C     2.1034    1.9621
            6   C1y C     1.0897    0.1759
            7   C1y C     4.0207    1.3241
            8   C1y C     3.7724    0.5690
            9   O1a O     2.5103   -0.0759
            10  O1a O     1.2793    1.5069
            11  O2x O     0.4034    0.5724
            12  C1y C     1.0897   -0.6207
            13  C1b C     4.7759    1.5690
            14  O1a O     4.2448   -0.0759
            15  C1y C    -0.2828    0.1759
            16  C1y C     0.4034   -1.0207
            17  O1a O     1.7828   -1.0207
            18  O1a O     5.3690    1.0379
            19  C1b C    -1.0379    0.7552
            20  C1y C    -0.2828   -0.6207
            21  O1a O     0.4034   -1.8172
            22  O2a O    -1.9035    0.2517
            23  O1a O    -0.9793   -1.0207
            24  C1y C    -2.6000   -0.1448
            25  O2x O    -3.2897    0.2586
            26  C1y C    -2.6000   -0.9483
            27  C1y C    -3.9828   -0.1448
            28  C1y C    -3.2897   -1.3414
            29  O1a O    -1.9035   -1.3414
            30  C1y C    -3.9828   -0.9483
            31  C1b C    -4.6793    0.2586
            32  O1a O    -3.2862   -2.1379
            33  O1a O    -4.6759   -1.3448
            34  O1a O    -5.3655   -0.1379
BOND        36
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1 #Up
            19   15  20 1
            20   16  21 1 #Up
            21   19  22 1
            22   20  23 1 #Down
            23   24  22 1 #Up
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1
            30   27  31 1 #Up
            31   28  32 1 #Up
            32   30  33 1 #Down
            33   31  34 1
            34    7   8 1
            35   16  20 1
            36   28  30 1
///
ENTRY       C08240                      Compound
NAME        Gentiobiose
FORMULA     C12H22O11
MASS        342.1162
DBLINKS     CAS: 554-91-6
            PubChem: 10439
            ChEBI: 28066
            NIKKAJI: J10.207E
ATOM        23
            1   C1y C    -0.9448    0.2931
            2   O2x O    -1.6517    0.7069
            3   O2a O    -0.2345    0.7069
            4   C1y C    -0.9448   -0.5276
            5   C1y C    -2.3655    0.2931
            6   C1b C     0.5414    1.2483
            7   C1y C    -1.6517   -0.9345
            8   O1a O    -0.2345   -0.9345
            9   C1y C    -2.3655   -0.5276
            10  C1b C    -3.0759    0.7069
            11  C1y C     1.2897    0.7931
            12  O1a O    -1.6517   -1.7552
            13  O1a O    -3.0759   -0.9345
            14  O1a O    -3.7897    0.2966
            15  C1y C     1.2897   -0.0276
            16  O2x O     2.0035    1.2034
            17  C1y C     2.0035   -0.4379
            18  O1a O     0.5793   -0.4379
            19  C1y C     2.7103    0.7931
            20  C1y C     2.7103   -0.0276
            21  O1a O     2.0035   -1.2586
            22  O1a O     3.4241    1.2034
            23  O1a O     3.4241   -0.4379
BOND        24
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1 #Down
            23    7   9 1
            24   19  20 1
///
ENTRY       C08241                      Compound
NAME        Sodium
            2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-
            pyranosiduronate;
            Lepidimoide
FORMULA     C12H17O10. Na
MASS        344.0719
DBLINKS     CAS: 145039-76-5
            PubChem: 10440
            KNApSAcK: C00001138
            NIKKAJI: J674.578D
ATOM        23
            1   C1y C     0.2931   -0.3345
            2   O2a O    -0.3586    0.0759
            3   O2x O     1.0035    0.0724
            4   C1y C     0.2931   -1.1517
            5   C1y C    -1.1172    0.4828
            6   C2y C     1.7103   -0.3345
            7   C1y C     1.0035   -1.5586
            8   O1a O    -0.4138   -1.5586
            9   C1y C    -1.8310    0.0724
            10  C1y C    -1.1172    1.2966
            11  C2x C     1.7103   -1.1517
            12  C6a C     2.4172    0.0724
            13  O1a O     1.0000   -2.3759
            14  C1y C    -2.5345    0.4828
            15  O1a O    -1.8310   -0.7448
            16  O2x O    -1.8310    1.7069
            17  O1a O    -0.4138    1.7069
            18  O6a O     2.4138    0.8897
            19  O7a O     3.2759   -0.4655 #-
            20  C1y C    -2.5345    1.2966
            21  O1a O    -3.2414    0.0724
            22  C1a C    -3.2414    1.7069
            23  Z   Na    5.3241   -0.2552 #+
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1 #Down
            13    9  14 1
            14    9  15 1 #Down
            15   10  16 1
            16   10  17 1 #Down
            17   12  18 2
            18   12  19 1
            19   14  20 1
            20   14  21 1 #Up
            21   20  22 1 #Down
            22    7  11 1
            23   16  20 1
///
ENTRY       C08242                      Compound
NAME        Lychnose;
            1F-alpha-D-Galactosylraffinose
FORMULA     C24H42O21
MASS        666.2219
REMARK      Same as: G01504
REACTION    R00039
ENZYME      2.4.1.166
DBLINKS     CAS: 512-65-2
            PubChem: 10441
            KNApSAcK: C00001139
            NIKKAJI: J2.395.351J
ATOM        45
            1   C1z C    32.0861  -23.2919
            2   O2a O    30.4134  -22.5226
            3   O2x O    32.5116  -24.5917
            4   C1b C    32.0687  -21.6948
            5   C1y C    33.1937  -22.4876
            6   C1y C    29.1485  -23.3328
            7   C1y C    33.8755  -24.5917
            8   O2a O    30.9612  -20.5290
            9   C1y C    34.3010  -23.2919
            10  O1a O    33.1937  -21.1177
            11  O2x O    27.9769  -22.6450
            12  C1y C    29.1485  -24.6967
            13  C1b C    34.6741  -25.6993
            14  C1y C    30.9553  -19.0369
            15  O1a O    35.6009  -22.8723
            16  C1y C    26.7877  -23.3328
            17  C1y C    27.9769  -25.3786
            18  O1a O    30.3375  -25.3786
            19  O1a O    36.0380  -25.5536
            20  C1y C    29.7721  -18.3491
            21  O2x O    32.1328  -18.3491
            22  C1b C    25.5988  -22.6450
            23  C1y C    26.7877  -24.6967
            24  O1a O    27.9769  -26.7485
            25  C1y C    29.7721  -16.9852
            26  O1a O    28.5831  -19.0369
            27  C1y C    32.1328  -16.9852
            28  O2a O    24.4213  -23.3269
            29  O1a O    25.5988  -25.3786
            30  C1y C    30.9553  -16.3031
            31  O1a O    28.5831  -16.3031
            32  C1b C    33.3160  -16.3031
            33  C1y C    23.0166  -24.3644
            34  O1a O    30.9553  -14.9334
            35  O2x O    21.8333  -23.6825
            36  C1y C    23.0166  -25.7283
            37  C1y C    20.6501  -24.3644
            38  C1y C    21.8333  -26.4104
            39  O1a O    24.1998  -26.4104
            40  C1y C    20.6501  -25.7283
            41  C1b C    19.4609  -23.6766
            42  O1a O    21.8333  -27.7801
            43  O1a O    19.4609  -26.4104
            44  O1a O    18.2777  -24.3644
            45  O1a O    34.6683  -16.6655
BOND        48
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13   14   8 1 #Down
            14    9  15 1 #Down
            15   11  16 1
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 1
            19   14  20 1
            20   14  21 1
            21   16  22 1 #Up
            22   16  23 1
            23   17  24 1 #Up
            24   20  25 1
            25   20  26 1 #Down
            26   21  27 1
            27   22  28 1
            28   23  29 1 #Down
            29   25  30 1
            30   25  31 1 #Up
            31   27  32 1 #Up
            32   33  28 1 #Down
            33   30  34 1 #Up
            34   33  35 1
            35   33  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1 #Down
            39   37  40 1
            40   37  41 1 #Up
            41   38  42 1 #Up
            42   40  43 1 #Up
            43   41  44 1
            44    7   9 1
            45   17  23 1
            46   27  30 1
            47   38  40 1
            48   32  45 1
///
ENTRY       C08243                      Compound
NAME        Melezitose
FORMULA     C18H32O16
MASS        504.169
DBLINKS     CAS: 597-12-6
            PubChem: 10442
            ChEBI: 6731
            KNApSAcK: C00001141
            NIKKAJI: J9.861B
ATOM        34
            1   C1z C     0.5034    1.8172
            2   C1y C     0.7586    1.0379
            3   O2a O    -0.2517    1.1966
            4   O2x O     1.1690    2.3000
            5   C1b C    -0.2793    2.0655
            6   O2a O     0.7759    0.1655
            7   C1y C     1.5793    1.0379
            8   C1y C    -0.9621    0.7897
            9   C1y C     1.8310    1.8172
            10  O1a O    -0.4517    2.8690
            11  C1y C     0.7690   -0.6552
            12  O1a O     2.0586    0.3690
            13  O2x O    -1.6690    1.1966
            14  C1y C    -0.9621   -0.0310
            15  C1b C     2.6138    2.0655
            16  O2x O     0.0586   -1.0621
            17  C1y C     1.4793   -1.0724
            18  C1y C    -2.3793    0.7897
            19  C1y C    -1.6690   -0.4448
            20  O1a O    -0.2517   -0.4448
            21  O1a O     3.2241    1.5172
            22  C1y C     0.0517   -1.8862
            23  C1y C     1.4759   -1.8897
            24  O1a O     2.1897   -0.6621
            25  C1y C    -2.3793   -0.0310
            26  C1b C    -3.0931    1.1966
            27  O1a O    -1.6690   -1.2655
            28  C1y C     0.7621   -2.2966
            29  C1b C    -0.6621   -2.2897
            30  O1a O     2.1828   -2.3034
            31  O1a O    -3.0931   -0.4448
            32  O1a O    -3.8069    0.7897
            33  O1a O     0.7586   -3.1172
            34  O1a O    -0.6690   -3.1103
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1 #Down
            6     2   7 1
            7     8   3 1 #Down
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Down
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1
            25   18  26 1 #Up
            26   19  27 1 #Up
            27   22  28 1
            28   22  29 1 #Up
            29   23  30 1 #Up
            30   25  31 1 #Down
            31   26  32 1
            32   28  33 1 #Down
            33   29  34 1
            34    7   9 1
            35   19  25 1
            36   23  28 1
///
ENTRY       C08244                      Compound
NAME        2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose;
            Neohesperidose
FORMULA     C12H22O10
MASS        326.1213
DBLINKS     CAS: 17074-02-1
            PubChem: 10443
            KNApSAcK: C00001143
            NIKKAJI: J15.268D
ATOM        22
            1   C1y C    -0.6793    0.4172
            2   O2a O     0.0103    0.0207
            3   C1y C    -1.3931    0.0034
            4   C1y C    -0.6793    1.2379
            5   C1y C     0.8862   -0.4552
            6   C1y C    -2.1034    0.4172
            7   O1a O    -1.3931   -0.8172
            8   O2x O    -1.3931    1.6448
            9   O1a O     0.0310    1.6448
            10  C1y C     1.6035   -0.0448
            11  O2x O     0.8862   -1.2793
            12  C1y C    -2.1034    1.2379
            13  O1a O    -2.8138    0.0034
            14  C1y C     2.3138   -0.4552
            15  O1a O     1.6035    0.7793
            16  C1y C     1.6000   -1.6931
            17  C1b C    -2.8138    1.6448
            18  C1y C     2.3138   -1.2828
            19  O1a O     3.0276   -0.0414
            20  C1a C     1.6000   -2.5172
            21  O1a O    -3.5241    1.2379
            22  O1a O     3.0310   -1.6931
BOND        23
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Down
            13   10  14 1
            14   10  15 1 #Down
            15   11  16 1
            16   12  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   16  20 1 #Down
            20   17  21 1
            21   18  22 1 #Up
            22    8  12 1
            23   16  18 1
///
ENTRY       C08245                      Compound
NAME        6-O-beta-D-Xylopyranosyl-D-glucose;
            Primeverose
FORMULA     C11H20O10
MASS        312.1056
DBLINKS     CAS: 26531-85-1
            PubChem: 10444
            ChEBI: 28784
            NIKKAJI: J10.433G
ATOM        21
            1   C1y C     6.1898  -11.0225
            2   C1b C     5.4829  -10.6122
            3   C1y C     6.1898  -11.8363
            4   O2x O     6.9036  -10.6122
            5   O2a O     4.7794  -11.0156
            6   C1y C     6.9036  -12.2467
            7   O1a O     5.4829  -12.2467
            8   C1y C     7.6070  -11.0225
            9   C1y C     3.9277  -11.5501
            10  C1y C     7.6070  -11.8363
            11  O1a O     6.9036  -13.0639
            12  O1a O     8.3208  -10.6122
            13  C1y C     3.9277  -12.3708
            14  O2x O     3.2173  -11.1432
            15  O1a O     8.3105  -12.2467
            16  C1y C     3.2173  -12.7777
            17  O1a O     4.6311  -12.7777
            18  C1x C     2.5105  -11.5501
            19  C1y C     2.5105  -12.3708
            20  O1a O     3.2208  -13.5949
            21  O1a O     1.8036  -12.7811
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     9   5 1 #Up
            9     6  10 1
            10    6  11 1 #Up
            11    8  12 1 #Either
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   19  21 1 #Down
            21    8  10 1
            22   18  19 1
///
ENTRY       C08246                      Compound
NAME        Robinobiose
FORMULA     C12H22O10
MASS        326.1213
DBLINKS     CAS: 17074-00-9
            PubChem: 10445
            KNApSAcK: C00001146
            NIKKAJI: J2.765.420G
ATOM        22
            1   C1y C     1.1379    0.8621
            2   C1y C     1.1379    0.0448
            3   O2x O     1.8517    1.2690
            4   C1b C     0.4345    1.2690
            5   C1y C     1.8517   -0.3621
            6   O1a O     0.4345   -0.3655
            7   C1y C     2.5552    0.8621
            8   O2a O    -0.3414    0.7793
            9   C1y C     2.5552    0.0448
            10  O1a O     1.8517   -1.1793
            11  O1a O     3.2621    1.2690
            12  C1y C    -1.1586    0.2379
            13  O1a O     3.2621   -0.3621
            14  C1y C    -1.1586   -0.5759
            15  O2x O    -1.8586    0.6448
            16  C1y C    -1.8586   -0.9828
            17  O1a O    -0.4483   -0.9828
            18  C1y C    -2.5621    0.2379
            19  C1y C    -2.5621   -0.5759
            20  O1a O    -1.8586   -1.7931
            21  C1a C    -3.2655    0.6448
            22  O1a O    -3.2655   -0.9828
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11   12   8 1 #Up
            12    9  13 1 #Down
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   18  21 1 #Down
            21   19  22 1 #Up
            22    7   9 1
            23   18  19 1
///
ENTRY       C08247                      Compound
NAME        Rutinose
FORMULA     C12H22O10
MASS        326.1213
DBLINKS     CAS: 90-74-4
            PubChem: 10446
            ChEBI: 27522
            KNApSAcK: C00001147
            NIKKAJI: J278.890J
ATOM        22
            1   C1y C    30.7503  -15.1397
            2   C1y C    30.7503  -16.5257
            3   O2x O    31.9502  -14.4466
            4   C1b C    29.5447  -14.4466
            5   C1y C    31.9502  -17.2189
            6   O1a O    29.5447  -17.2189
            7   C1y C    33.1499  -15.1397
            8   O2a O    28.3449  -15.1338
            9   C1y C    33.1499  -16.5257
            10  O1a O    31.9559  -18.6051
            11  O1a O    34.3497  -14.4466
            12  C1y C    26.9064  -16.0307
            13  O1a O    34.3497  -17.2189
            14  C1y C    26.9064  -17.4169
            15  O2x O    25.7125  -15.3319
            16  C1y C    25.7125  -18.1041
            17  O1a O    28.1120  -18.1041
            18  C1y C    24.5068  -16.0307
            19  C1y C    24.5068  -17.4169
            20  O1a O    25.7125  -19.4962
            21  C1a C    23.3070  -15.3319
            22  O1a O    23.3070  -18.1100
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11   12   8 1 #Up
            12    9  13 1 #Down
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   18  21 1 #Down
            21   19  22 1 #Up
            22    7   9 1
            23   18  19 1
///
ENTRY       C08248                      Compound
NAME        alpha-D-Galactosyl-(1-6)-alpha-D-galactosyl-(1-6)-beta-D-fructosyl-
            (2-1)-alpha-D-glucoside;
            Sesamose
FORMULA     C24H42O21
MASS        666.2219
DBLINKS     CAS: 58985-23-2
            PubChem: 10447
            KNApSAcK: C00001148
            NIKKAJI: J2.444.575E
ATOM        45
            1   C1z C     2.3034    1.0931
            2   O2x O     1.7069    1.5345
            3   O2a O     3.0897    0.6759
            4   C1y C     2.0759    0.3931
            5   C1b C     2.9207    1.6172
            6   C1y C     1.1069    1.0931
            7   C1y C     3.8138    0.1828
            8   C1y C     1.3379    0.3931
            9   O1a O     2.5035   -0.2034
            10  O1a O     3.6862    1.3483
            11  C1b C     0.4069    1.3207
            12  O2x O     3.7862   -0.5586
            13  C1y C     4.4724    0.5345
            14  O1a O     0.9034   -0.2034
            15  O2a O    -0.1724    0.9069
            16  C1y C     4.4241   -0.9517
            17  C1y C     5.1034    0.1414
            18  O1a O     4.4931    1.2759
            19  C1y C    -0.7759    0.4586
            20  C1y C     5.0793   -0.6034
            21  C1b C     4.3966   -1.6931
            22  O1a O     5.7586    0.4931
            23  O2x O    -1.4172    0.8310
            24  C1y C    -0.7759   -0.2793
            25  O1a O     5.7103   -0.9931
            26  O1a O     3.7379   -2.0448
            27  C1y C    -2.0586    0.4586
            28  C1y C    -1.4172   -0.6483
            29  O1a O    -0.1414   -0.6483
            30  C1b C    -2.6966    0.8310
            31  C1y C    -2.0586   -0.2793
            32  O1a O    -1.4172   -1.3862
            33  O2a O    -3.3069    0.4621
            34  O1a O    -2.6966   -0.6483
            35  C1y C    -3.9724    0.0897
            36  O2x O    -4.6069    0.4586
            37  C1y C    -3.9724   -0.6483
            38  C1y C    -5.2448    0.0897
            39  C1y C    -4.6069   -1.0138
            40  O1a O    -3.3345   -1.0138
            41  C1y C    -5.2448   -0.6483
            42  C1b C    -5.8897    0.4586
            43  O1a O    -4.6034   -1.7517
            44  O1a O    -5.8897   -1.0138
            45  O1a O    -6.5172    0.0897
BOND        48
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Down
            29   27  30 1 #Up
            30   27  31 1
            31   28  32 1 #Up
            32   30  33 1
            33   31  34 1 #Up
            34   35  33 1 #Down
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Down
            40   38  41 1
            41   38  42 1 #Up
            42   39  43 1 #Up
            43   41  44 1 #Up
            44   42  45 1
            45    6   8 1
            46   17  20 1
            47   28  31 1
            48   39  41 1
///
ENTRY       C08249                      Compound
NAME        Pyrimidine 5'-deoxynucleotide
FORMULA     C9H14N2O6P
MASS        277.0589
COMMENT     generic compound in reaction hierarchy
REACTION    R00034
ENZYME      4.1.99.3
DBLINKS     PubChem: 10448
            NIKKAJI: J2.765.430D
ATOM        18
            1   C1y C    29.4958  -22.5665
            2   N5y N    30.1130  -20.4762 #+
            3   O2x O    28.3894  -21.7805
            4   C1x C    29.0765  -23.8592
            5   C8x C    31.3243  -19.8241
            6   C8x C    28.9369  -19.7891
            7   C1y C    27.3123  -22.5665
            8   C1y C    27.7257  -23.8592
            9   C8x C    31.2834  -18.4208
            10  N5x N    28.9369  -18.4208
            11  C1b C    26.0313  -22.1474
            12  O1a O    26.9279  -24.9423
            13  C8x C    30.1130  -17.7454
            14  O2b O    25.7635  -20.8256
            15  P1b P    24.4009  -20.8256
            16  O1c O    23.0558  -20.8256
            17  O1c O    24.4067  -19.4747
            18  O1c O    24.3950  -22.1706
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1 #Down
            12    9  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    7   8 1
            19   10  13 2
///
ENTRY       C08250                      Compound
NAME        2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose;
            Sophorose
FORMULA     C12H22O11
MASS        342.1162
DBLINKS     CAS: 534-46-3
            PubChem: 10449
            ChEBI: 1230
            KNApSAcK: C00001149
            NIKKAJI: J278.897G
ATOM        23
            1   C1y C    -0.7034    0.5483
            2   O2a O     0.0793    0.1207
            3   C1y C    -1.4172    0.1345
            4   C1y C    -0.7034    1.3690
            5   C1y C     0.8345   -0.3241
            6   C1y C    -2.1276    0.5483
            7   O1a O    -1.4172   -0.6862
            8   O2x O    -1.4172    1.7759
            9   O1a O     0.0069    1.7759
            10  O2x O     0.8276   -1.1448
            11  C1y C     1.5483    0.0759
            12  C1y C    -2.1276    1.3690
            13  O1a O    -2.8379    0.1345
            14  C1y C     1.5345   -1.5655
            15  C1y C     2.2552   -0.3345
            16  O1a O     1.5552    0.8966
            17  C1b C    -2.8379    1.7759
            18  C1y C     2.2483   -1.1586
            19  C1b C     1.5241   -2.3862
            20  O1a O     2.9690    0.0655
            21  O1a O    -3.5483    1.3690
            22  O1a O     2.9552   -1.5759
            23  O1a O     0.8103   -2.7862
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   12  17 1 #Up
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1 #Up
            20   17  21 1
            21   18  22 1 #Down
            22   19  23 1
            23    8  12 1
            24   15  18 1
///
ENTRY       C08251                      Compound
NAME        Umbelliferose
FORMULA     C18H32O16
MASS        504.169
DBLINKS     CAS: 546-60-1
            PubChem: 10450
            ChEBI: 9859
            KNApSAcK: C00001153
            NIKKAJI: J2.765.431B
ATOM        34
            1   C1z C     1.4759   -0.8034
            2   O2a O     0.7655   -0.0552
            3   O2x O     0.8103   -1.2759
            4   C1y C     2.1276   -1.2966
            5   C1b C     2.0414   -0.1793
            6   C1y C     0.7690    0.7414
            7   C1y C     1.0517   -2.0517
            8   C1y C     1.8621   -2.0621
            9   O1a O     2.9035   -1.0586
            10  O1a O     2.0000    0.5966
            11  C1y C     0.0621    1.1448
            12  O2x O     1.4690    1.1448
            13  C1b C     0.5655   -2.7069
            14  O1a O     2.3310   -2.7241
            15  O2a O    -0.6690    0.6414
            16  C1y C     0.0621    1.9586
            17  C1y C     1.4690    1.9586
            18  O1a O    -0.3414   -2.2724
            19  C1y C    -1.4034    0.2345
            20  C1y C     0.7690    2.3655
            21  O1a O    -0.6414    2.3690
            22  C1b C     2.1759    2.3655
            23  O2x O    -2.1069    0.6379
            24  C1y C    -1.4034   -0.5793
            25  O1a O     0.7690    3.1793
            26  O1a O     2.8759    1.9586
            27  C1y C    -2.8103    0.2345
            28  C1y C    -2.1069   -0.9862
            29  O1a O    -0.7000   -0.9862
            30  C1y C    -2.8103   -0.5793
            31  C1b C    -3.5172    0.6379
            32  O1a O    -2.1069   -1.8000
            33  O1a O    -3.5172   -0.9862
            34  O1a O    -4.2172    0.2345
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   11  15 1 #Down
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Down
            29   27  30 1
            30   27  31 1 #Up
            31   28  32 1 #Up
            32   30  33 1 #Up
            33   31  34 1
            34    7   8 1
            35   17  20 1
            36   28  30 1
///
ENTRY       C08252                      Compound
NAME        beta-D-Fructofuranosyl
            O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O-
            alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside;
            Verbascose
FORMULA     C30H52O26
MASS        828.2747
DBLINKS     CAS: 546-62-3
            PubChem: 10451
            KNApSAcK: C00001154
            NIKKAJI: J16.156J
ATOM        56
            1   C1z C     4.2000    1.3000
            2   O2a O     3.7000    0.9724
            3   O2x O     4.6448    1.6172
            4   C1y C     4.3724    0.7793
            5   C1b C     3.8345    1.7483
            6   C1y C     3.1862    0.6207
            7   C1y C     5.0793    1.3000
            8   C1y C     4.9138    0.7793
            9   O1a O     4.0483    0.3379
            10  O1a O     3.2483    1.4690
            11  O2x O     2.7207    0.8931
            12  C1y C     3.1862    0.0759
            13  C1b C     5.5931    1.4862
            14  O1a O     5.2276    0.3379
            15  C1y C     2.2483    0.6207
            16  C1y C     2.7207   -0.1931
            17  O1a O     3.6552   -0.1931
            18  O1a O     5.9966    1.1000
            19  C1b C     1.7103    0.9241
            20  C1y C     2.2483    0.0759
            21  O1a O     2.7207   -0.7379
            22  O2a O     1.2103    0.6103
            23  O1a O     1.7828   -0.1931
            24  C1y C     0.6172    0.2862
            25  O2x O     0.1483    0.5586
            26  C1y C     0.6172   -0.2586
            27  C1y C    -0.3207    0.2862
            28  C1y C     0.1483   -0.5276
            29  O1a O     1.0862   -0.5276
            30  C1b C    -0.7862    0.5586
            31  C1y C    -0.3207   -0.2586
            32  O1a O     0.1483   -1.0690
            33  O2a O    -1.2759    0.2448
            34  O1a O    -0.7862   -0.5276
            35  C1y C    -1.8138   -0.0759
            36  O2x O    -2.2828    0.1931
            37  C1y C    -1.8138   -0.6172
            38  C1y C    -2.7517   -0.0759
            39  C1y C    -2.2828   -0.8931
            40  O1a O    -1.3517   -0.8931
            41  C1b C    -3.2172    0.1931
            42  C1y C    -2.7517   -0.6172
            43  O1a O    -2.2828   -1.4310
            44  O2a O    -3.7034   -0.1207
            45  O1a O    -3.2172   -0.8931
            46  C1y C    -4.2138   -0.4483
            47  O2x O    -4.6862   -0.1828
            48  C1y C    -4.2138   -0.9897
            49  C1y C    -5.1517   -0.4483
            50  C1y C    -4.6862   -1.2621
            51  O1a O    -3.7517   -1.2621
            52  C1y C    -5.1517   -0.9897
            53  C1b C    -5.6207   -0.1828
            54  O1a O    -4.6862   -1.8035
            55  O1a O    -5.6207   -1.2621
            56  O1a O    -6.2793   -0.4483
BOND        60
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1 #Up
            19   15  20 1
            20   16  21 1 #Up
            21   19  22 1
            22   20  23 1 #Down
            23   24  22 1 #Down
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1 #Up
            30   27  31 1
            31   28  32 1 #Up
            32   30  33 1
            33   31  34 1 #Up
            34   35  33 1 #Down
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Down
            40   38  41 1 #Up
            41   38  42 1
            42   39  43 1 #Up
            43   41  44 1
            44   42  45 1 #Up
            45   46  44 1 #Down
            46   46  47 1
            47   46  48 1
            48   47  49 1
            49   48  50 1
            50   48  51 1 #Down
            51   49  52 1
            52   49  53 1 #Up
            53   50  54 1 #Up
            54   52  55 1 #Up
            55   53  56 1
            56    7   8 1
            57   16  20 1
            58   28  31 1
            59   39  42 1
            60   50  52 1
///
ENTRY       C08253                      Compound
NAME        Fucoidan
FORMULA     (C12H18O14S2)n. (C6H9O7S)n
DBLINKS     CAS: 9072-19-9
            PubChem: 10452
ATOM        46
            1   C1y C     1.5414   -0.2552
            2   C1y C     0.9241    0.1034
            3   O2a O     2.1552    0.0966
            4   C1x C     1.5414   -0.9655
            5   C1y C     0.3000   -0.2552
            6   O2a O     0.9241    0.8172
            7   C1y C     2.8586    0.5138
            8   C1y C     0.9241   -1.3172
            9   Z   *     5.1690   -2.0241
            10  O2x O     0.3000   -0.9655
            11  C1a C    -0.3172    0.1069
            12  S4a S     0.9138    1.7241
            13  C1y C     3.4793    0.1621
            14  O2x O     2.8517    1.2310
            15  O1a O     0.9241   -2.0345
            16  O1d O     1.6379    1.7172
            17  O1d O     0.1621    1.7241
            18  O1d O     0.9172    2.4759 #-
            19  C1y C     4.0931    0.5241
            20  O1a O     3.4828   -0.5448
            21  C1y C     3.4690    1.5931
            22  Z   *    -0.7793   -2.0241
            23  C1y C     4.0897    1.2345
            24  O1a O     4.7172    0.1724
            25  C1a C     3.4621    2.3034
            26  O2a O     4.7069    1.5966
            27  S4a S     5.4793    2.0621
            28  O1d O     5.8414    1.4414
            29  O1d O     5.0966    2.7138
            30  O1d O     6.1276    2.4448 #-
            31  C1y C    -4.3724    0.0724
            32  C1y C    -3.7586   -0.2897
            33  C1y C    -5.0000   -0.2897
            34  O2a O    -4.3724    0.7862
            35  C1x C    -3.7586   -1.0000
            36  O1a O    -3.1379    0.0724
            37  O2x O    -5.0000   -1.0000
            38  C1a C    -5.6241    0.0724
            39  S4a S    -4.3897    1.7000
            40  C1y C    -4.3759   -1.3586
            41  Z   *    -1.8897   -2.0207
            42  O1d O    -3.6621    1.6965
            43  O1d O    -5.1414    1.7000
            44  O1d O    -4.3862    2.4517 #-
            45  O1a O    -4.3759   -2.0759
            46  Z   *    -6.1483   -2.0586
BOND        47
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   12  16 2
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   15  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   21  25 1 #Up
            25   23  26 1 #Up
            26   26  27 1
            27   27  28 2
            28   27  29 2
            29   27  30 1
            30   31  32 1
            31   31  33 1
            32   31  34 1 #Up
            33   32  35 1
            34   32  36 1 #Up
            35   33  37 1
            36   33  38 1 #Up
            37   34  39 1
            38   35  40 1
            39   35  41 1
            40   39  42 2
            41   39  43 2
            42   39  44 1
            43   40  45 1 #Down
            44   45  46 1
            45    8  10 1
            46   21  23 1
            47   37  40 1
BRACKET     1    -0.0483   -2.3759   -0.0483   -1.6448
            1     4.4690   -1.4828    4.4690   -2.2241
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8  10  11  12  13  14  15  16  17
            1   18  19  20  21  23  24  25  26  27  28  29  30
  REPEAT    1
            2    -5.3138   -2.4207   -5.3138   -1.6897
            2    -2.9103   -1.1276   -2.9103   -1.8655
            2  n
  ORIGINAL  2   31  32  33  34  35  36  37  38  39  40  42  43  44  45
  REPEAT    2
///
ENTRY       C08254                      Compound
NAME        Clusianose
FORMULA     C12H24O11
MASS        344.1319
DBLINKS     CAS: 24570-20-5
            PubChem: 10453
            KNApSAcK: C00001159
            NIKKAJI: J2.765.470C
ATOM        23
            1   C1y C    -0.9897    0.1414
            2   O2x O    -1.6862    0.5517
            3   O2a O    -0.2828    0.5517
            4   C1y C    -0.9897   -0.6690
            5   C1y C    -2.3966    0.1414
            6   C1b C     0.6103    1.0448
            7   C1y C    -1.6862   -1.0724
            8   O1a O    -0.2828   -1.0724
            9   C1y C    -2.3966   -0.6690
            10  C1b C    -3.1000    0.5517
            11  C1d C     1.4000    0.5345
            12  O1a O    -1.6862   -1.8862
            13  O1a O    -3.1000   -1.0724
            14  O1a O    -3.8000    0.1448
            15  C1c C     2.1069    0.1241
            16  C1b C     0.6931    0.1241
            17  O1a O     1.4000    1.3483
            18  C1c C     2.8172    0.5345
            19  O1a O     2.1069   -0.6931
            20  O1a O     0.6966   -0.6586
            21  C1b C     3.5241    0.1241
            22  O1a O     2.8172    1.3483
            23  O1a O     4.2276    0.5345
BOND        23
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Up
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   21  23 1
            23    7   9 1
///
ENTRY       C08255                      Compound
NAME        Perseitol
FORMULA     C7H16O7
MASS        212.0896
DBLINKS     CAS: 527-06-0
            PubChem: 10454
            KNApSAcK: C00001167
            NIKKAJI: J13.883E
ATOM        14
            1   C1c C     0.0000    0.1172
            2   C1c C     0.7172   -0.2966
            3   C1c C    -0.7172   -0.2966
            4   O1a O     0.0000    0.9483
            5   C1c C     1.4379    0.1172
            6   O1a O     0.7172   -1.1241
            7   C1c C    -1.4379    0.1172
            8   O1a O    -0.7172   -1.1241
            9   C1b C     2.1552   -0.2966
            10  O1a O     1.4379    0.9483
            11  C1b C    -2.1552   -0.2966
            12  O1a O    -1.4379    0.9483
            13  O1a O     2.8690    0.1172
            14  O1a O    -2.8690    0.1172
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    7  12 1 #Down
            12    9  13 1
            13   11  14 1
///
ENTRY       C08257                      Compound
NAME        (-)-Quebrachitol
FORMULA     C7H14O6
MASS        194.079
DBLINKS     CAS: 642-38-6
            PubChem: 10456
            KNApSAcK: C00001169
            NIKKAJI: J16.953F
ATOM        13
            1   C1y C    -0.5517    0.3828
            2   C1y C     0.1655    0.7966
            3   C1y C    -0.5517   -0.4448
            4   O2a O    -1.2690    0.7966
            5   C1y C     0.8828    0.3828
            6   O1a O     0.1655    1.6241
            7   C1y C     0.1655   -0.8621
            8   O1a O    -1.2690   -0.8621
            9   C1a C    -1.9897    0.3862
            10  C1y C     0.8828   -0.4448
            11  O1a O     1.6000    0.7966
            12  O1a O     0.1655   -1.6897
            13  O1a O     1.6000   -0.8621
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Down
            12   10  13 1 #Down
            13    7  10 1
///
ENTRY       C08258                      Compound
NAME        (+)-Quercitol;
            d-Quercitol
FORMULA     C6H12O5
MASS        164.0685
DBLINKS     CAS: 488-73-3
            PubChem: 10457
            ChEBI: 27371
            KNApSAcK: C00001170
            NIKKAJI: J40.045I
ATOM        11
            1   C1y C    -0.5897    0.3414
            2   C1y C     0.1310    0.7517
            3   C1y C    -0.5897   -0.4897
            4   O1a O    -1.3069    0.7552
            5   C1y C     0.8483    0.3414
            6   O1a O     0.1310    1.5828
            7   C1y C     0.1310   -0.9069
            8   O1a O    -1.3069   -0.9069
            9   C1x C     0.8483   -0.4897
            10  O1a O     1.5655    0.7517
            11  O1a O     0.1310   -1.7345
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Up
            11    7   9 1
///
ENTRY       C08259                      Compound
NAME        (-)-Viburnitol
FORMULA     C6H12O5
MASS        164.0685
DBLINKS     CAS: 488-76-6
            PubChem: 10458
            ChEBI: 37600
            KNApSAcK: C00001174
            NIKKAJI: J17.785G
ATOM        11
            1   C1y C     0.5862   -0.3379
            2   C1y C     0.5862    0.4897
            3   C1y C    -0.1310   -0.7552
            4   O1a O     1.3069   -0.7552
            5   C1y C    -0.1310    0.9034
            6   O1a O     1.3069    0.9034
            7   C1y C    -0.8483   -0.3379
            8   O1a O    -0.1276   -1.5828
            9   C1x C    -0.8483    0.4897
            10  O1a O    -0.1276    1.7345
            11  O1a O    -1.5690   -0.7552
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    7   9 1
///
ENTRY       C08260                      Compound
NAME        Volemitol;
            D-glycero-D-manno-Heptitol
FORMULA     C7H16O7
MASS        212.0896
DBLINKS     CAS: 488-38-0
            PubChem: 10459
            KNApSAcK: C00001175
            NIKKAJI: J15.955G
ATOM        14
            1   C1c C     0.0000    0.1172
            2   C1c C    -0.7172   -0.2966
            3   C1c C     0.7172   -0.2966
            4   O1a O     0.0000    0.9483
            5   C1c C    -1.4379    0.1172
            6   O1a O    -0.7172   -1.1241
            7   C1c C     1.4379    0.1172
            8   O1a O     0.7172   -1.1241
            9   C1b C    -2.1552   -0.2966
            10  O1a O    -1.4379    0.9483
            11  C1b C     2.1552   -0.2966
            12  O1a O     1.4379    0.9483
            13  O1a O    -2.8690    0.1172
            14  O1a O     2.8690    0.1172
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 1 #Down
            12    9  13 1
            13   11  14 1
///
ENTRY       C08261                      Compound
NAME        Azelaic acid;
            Nonanedioic acid;
            1,7-Heptanedicarboxylic acid
FORMULA     C9H16O4
MASS        188.1049
REMARK      Same as: D03034
DBLINKS     CAS: 123-99-9
            PubChem: 10460
            ChEBI: 48131
            PDB-CCD: AZ1
            3DMET: B02152
            NIKKAJI: J10.058G
ATOM        13
            1   C6a C    -2.8690    0.0655
            2   C1b C    -2.1552   -0.3517
            3   O6a O    -3.5897   -0.3517
            4   O6a O    -2.8690    0.8931
            5   C1b C    -1.4379    0.0655
            6   C1b C    -0.7172   -0.3517
            7   C1b C     0.0000    0.0655
            8   C1b C     0.7172   -0.3517
            9   C1b C     1.4379    0.0655
            10  C1b C     2.1552   -0.3517
            11  C6a C     2.8690    0.0655
            12  O6a O     3.5897   -0.3517
            13  O6a O     2.8690    0.8931
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C08262                      Compound
NAME        3-Methylbutanoic acid;
            Isovaleric acid
FORMULA     C5H10O2
MASS        102.0681
REMARK
REACTION    R08411 R08412
PATHWAY     map01065  Biosynthesis of alkaloids derived from histidine and purine
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 503-74-2
            PubChem: 10461
            LipidBank: DFA0226
            KNApSAcK: C00001189
            3DMET: B02153
            NIKKAJI: J2.605K
ATOM        7
            1   C1c C     0.7138   -0.0586
            2   C1b C     0.0000   -0.4724
            3   C1a C     1.4276   -0.4724
            4   C1a C     0.7138    0.7655
            5   C6a C    -0.7138   -0.0586
            6   O6a O    -1.4276   -0.4724
            7   O6a O    -0.7138    0.7655
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     5   7 2
///
ENTRY       C08263                      Compound
NAME        beta-Alaninebetaine;
            beta-Alanine betaine;
            Trimethylalanine
FORMULA     C6H13NO2
MASS        131.0946
DBLINKS     CAS: 6458-06-6
            PubChem: 10462
            ChEBI: 28825
            KNApSAcK: C00001334
            NIKKAJI: J36.660I J934.436E
ATOM        9
            1   N1d N     0.8759   -0.1345 #+
            2   C1b C     0.1586    0.2759
            3   C1a C     0.8724   -0.9621
            4   C1a C     1.5931    0.2828
            5   C1a C     1.5931   -0.5517
            6   C1b C    -0.5586   -0.1379
            7   C6a C    -1.2759    0.2724
            8   O6a O    -1.2690    1.1000
            9   O7a O    -1.9862   -0.1448 #-
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 2
            8     7   9 1
///
ENTRY       C08264                      Compound
NAME        L-Albizziine;
            Albizziin
FORMULA     C4H9N3O3
MASS        147.0644
DBLINKS     CAS: 1483-07-4
            PubChem: 10463
            KNApSAcK: C00001335
            NIKKAJI: J14.389H
ATOM        10
            1   C1c C    -0.6448   -0.2897
            2   C1b C     0.0724    0.1241
            3   C6a C    -1.3621    0.1172
            4   N1a N    -0.6483   -1.1207
            5   N1b N     0.7897   -0.2862
            6   O6a O    -2.0759   -0.2931
            7   O6a O    -1.3655    0.9483
            8   C5a C     1.5069    0.1276
            9   N1a N     2.2241   -0.2828
            10  O5a O     1.5035    0.9552
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2
///
ENTRY       C08265                      Compound
NAME        Alliin
FORMULA     C6H11NO3S
MASS        177.046
DBLINKS     CAS: 556-27-4
            PubChem: 10464
            KNApSAcK: C00001336
            NIKKAJI: J13.586K
ATOM        11
            1   S4a S     0.5862   -0.1103
            2   C1b C    -0.1310    0.3000
            3   C1b C     1.3035    0.3034
            4   O3c O     0.5828   -0.9379
            5   C1c C    -0.8448   -0.1138
            6   C2b C     2.0207   -0.1069
            7   C6a C    -1.5586    0.2931
            8   N1a N    -0.8483   -0.9448
            9   C2a C     2.7345    0.3103
            10  O6a O    -2.2759   -0.1172
            11  O6a O    -1.5655    1.1241
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 1 #Down
            8     6   9 2
            9     7  10 1
            10    7  11 2
///
ENTRY       C08266                      Compound
NAME        L-alpha-Amino-gamma-oxalylaminobutyric acid
FORMULA     C6H10N2O5
MASS        190.059
DBLINKS     CAS: 66592-71-0
            PubChem: 10465
            KNApSAcK: C00001338
            NIKKAJI: J2.765.509B
ATOM        13
            1   C1c C    -1.4345   -0.1897
            2   C6a C    -2.1517    0.2207
            3   C1b C    -0.7172    0.2207
            4   N1a N    -1.4379   -1.0207
            5   O6a O    -2.8621   -0.1897
            6   O6a O    -2.1448    1.0517
            7   C1b C     0.0000   -0.1897
            8   N1b N     0.7172    0.2207
            9   C5a C     1.4310   -0.1897
            10  C6a C     2.1483    0.2207
            11  O5a O     1.4379   -1.0207
            12  O6a O     2.8621   -0.1897
            13  O6a O     2.1552    1.0517
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   10  13 2
///
ENTRY       C08267                      Compound
NAME        L-Azetidine 2-carboxylic acid;
            Azetidyl-2-carboxylic acid;
            (S)-(-)-Azetidine-2-carboxylic acid
FORMULA     C4H7NO2
MASS        101.0477
DBLINKS     CAS: 2133-34-8
            PubChem: 10466
            ChEBI: 6198
            KNApSAcK: C00001343
            NIKKAJI: J35.234I
ATOM        7
            1   C1y C     0.0724   -0.2379
            2   C1x C     0.6621    0.3448
            3   N1x N     0.6586   -0.8241
            4   C6a C    -0.6379    0.1793
            5   C1x C     1.2448   -0.2414
            6   O6a O    -1.3586   -0.2379
            7   O6a O    -0.6414    1.0138
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     4   6 1
            6     4   7 2
            7     3   5 1
///
ENTRY       C08268                      Compound
NAME        L-Baikiain;
            4,5-Dehydropipecolic acid
FORMULA     C6H9NO2
MASS        127.0633
DBLINKS     CAS: 31456-71-0
            PubChem: 10467
            KNApSAcK: C00001344
            NIKKAJI: J544.804B
ATOM        9
            1   C1y C    -0.1655    0.0828
            2   C1x C     0.5414    0.5172
            3   N1x N    -0.1379   -0.7379
            4   C6a C    -0.8862    0.4828
            5   C2x C     1.2690    0.1241
            6   C1x C     0.5828   -1.1310
            7   O6a O    -1.5897    0.0517
            8   O6a O    -0.9069    1.3035
            9   C2x C     1.2897   -0.7000
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6   9 1
///
ENTRY       C08269                      Compound
NAME        (-)-Betonicine;
            Betonicine
FORMULA     C7H13NO3
MASS        159.0895
DBLINKS     CAS: 515-25-3
            PubChem: 10468
            KNApSAcK: C00001345
            NIKKAJI: J6.292H
ATOM        11
            1   C1y C    -0.2241    0.1241
            2   N2y N     0.0345   -0.6621 #+
            3   C1x C     0.4448    0.6103
            4   C6a C    -0.9310    0.5448
            5   C1x C     0.8586   -0.6621
            6   C1a C    -0.7931   -0.6586
            7   C1a C     0.2448   -1.4552
            8   C1y C     1.1138    0.1241
            9   O6a O    -0.9345    1.3690
            10  O7a O    -1.6448    0.1310 #-
            11  O1a O     1.8276    0.5414
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    8  11 1 #Up
            11    5   8 1
///
ENTRY       C08270                      Compound
NAME        L-Canaline;
            Canaline
FORMULA     C4H10N2O3
MASS        134.0691
DBLINKS     CAS: 496-93-5
            PubChem: 10469
            KNApSAcK: C00001346
            PDB-CCD: CAN
            NIKKAJI: J12.573C
ATOM        9
            1   C1c C    -0.4759   -0.1828
            2   C6a C    -1.1931    0.2241
            3   C1b C     0.2414    0.2276
            4   N1a N    -0.4793   -1.0138
            5   O6a O    -1.9103   -0.1897
            6   O6a O    -1.1966    1.0552
            7   C1b C     0.9552   -0.1793
            8   O2a O     1.6724    0.2345
            9   N1a N     2.3897   -0.1759
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
///
ENTRY       C08271                      Compound
NAME        Coprine
FORMULA     C8H14N2O4
MASS        202.0954
DBLINKS     CAS: 58919-61-2
            PubChem: 10470
            KNApSAcK: C00001349
            NIKKAJI: J14.665J
ATOM        14
            1   C1z C     1.9862    0.0138
            2   N1b N     1.2931   -0.4207
            3   C1x C     2.3862    0.7690
            4   C1x C     1.5793    0.7621
            5   O1a O     2.6828   -0.4172
            6   C5a C     0.5966    0.0103
            7   C1b C    -0.0966   -0.4207
            8   O5a O     0.5931    0.8793
            9   C1b C    -0.7931    0.0103
            10  C1c C    -1.4897   -0.4207
            11  C6a C    -2.1828    0.0103
            12  N1a N    -1.4931   -1.2276
            13  O6a O    -2.8759   -0.4207
            14  O6a O    -2.1862    0.8793
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
            14    3   4 1
///
ENTRY       C08272                      Compound
NAME        Kinetin;
            6-Furfuryladenine
FORMULA     C10H9N5O
MASS        215.0807
DBLINKS     CAS: 525-79-1
            PubChem: 10471
            KNApSAcK: C00001504
            PDB-CCD: H35
            NIKKAJI: J6.656G
ATOM        16
            1   C8y C    29.0036  -19.1002
            2   C8y C    27.7946  -18.3936
            3   C8y C    28.9919  -20.4961
            4   N5x N    30.3351  -18.6798
            5   N1b N    27.7946  -16.9977
            6   N5x N    26.5799  -19.0827
            7   N4x N    30.3117  -20.9398
            8   N5x N    27.7772  -21.1910
            9   C8x C    31.1469  -19.8186
            10  C1b C    29.0095  -16.2970
            11  C8x C    26.5682  -20.4785
            12  C8y C    28.9978  -14.9011
            13  C8x C    30.1424  -14.0719
            14  O2x O    27.8590  -14.0719
            15  C8x C    29.7044  -12.7403
            16  C8x C    28.3027  -12.7403
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16    7   9 1
            17    8  11 2
            18   15  16 2
///
ENTRY       C08273                      Compound
NAME        2,5-Dihydrophenylalanine
FORMULA     C9H13NO2
MASS        167.0946
DBLINKS     CAS: 29821-30-5 16055-12-2
            PubChem: 10472
            ChEBI: 27940
            KNApSAcK: C00001354
            NIKKAJI: J82.477A J88.630K
ATOM        12
            1   C2y C     0.5379    0.1103
            2   C1b C    -0.1793    0.5172
            3   C1x C     1.2586    0.5172
            4   C2x C     0.5345   -0.7207
            5   C1c C    -0.8966    0.1069
            6   C2x C     1.9759    0.1034
            7   C1x C     1.2517   -1.1414
            8   C6a C    -1.6138    0.5138
            9   N1a N    -0.9000   -0.7241
            10  C2x C     1.9724   -0.7276
            11  O6a O    -2.3241    0.1000
            12  O6a O    -1.6172    1.3414
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 2
            10    8  11 1
            11    8  12 2
            12    7  10 1
///
ENTRY       C08275                      Compound
NAME        L-Djenkolic acid;
            Djenkolic acid
FORMULA     C7H14N2O4S2
MASS        254.0395
DBLINKS     CAS: 498-59-9
            PubChem: 10473
            KNApSAcK: C00001356
            NIKKAJI: J28.556K
ATOM        15
            1   C1c C    -2.1483   -0.1966
            2   C1b C    -1.4310    0.2138
            3   C6a C    -2.8621    0.2103
            4   N1a N    -2.1517   -1.0276
            5   S2a S    -0.7172   -0.1931
            6   O6a O    -3.5793   -0.2034
            7   O6a O    -2.8655    1.0414
            8   C1b C     0.0000    0.2172
            9   S2a S     0.7172   -0.1897
            10  C1b C     1.4345    0.2241
            11  C1c C     2.1517   -0.1862
            12  C6a C     2.8621    0.2276
            13  N1a N     2.1483   -1.0138
            14  O6a O     3.5793   -0.1828
            15  O6a O     2.8586    1.0552
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   12  15 2
///
ENTRY       C08276                      Compound
NAME        3-(Methylthio)propionic acid;
            3-Methylthiopropionate
FORMULA     C4H8O2S
MASS        120.0245
REACTION    R07363
PATHWAY     ko00270  Cysteine and methionine metabolism
            ko01100  Metabolic pathways
ENZYME      1.13.11.53
DBLINKS     CAS: 646-01-5
            PubChem: 10474
            ChEBI: 1438
            KNApSAcK: C00001194
            3DMET: B02154
            NIKKAJI: J22.485E
ATOM        7
            1   C1b C    -0.2034   -0.3552
            2   C6a C    -0.9172    0.0586
            3   C1b C     0.5103    0.0586
            4   O6a O    -1.6345   -0.3552
            5   O6a O    -0.9172    0.8828
            6   S2a S     1.2241   -0.3552
            7   C1a C     1.9379    0.0586
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
///
ENTRY       C08277                      Compound
NAME        Sebacic acid;
            Decanedioic acid
FORMULA     C10H18O4
MASS        202.1205
REMARK
DBLINKS     CAS: 111-20-6
            PubChem: 10475
            ChEBI: 41865
            KNApSAcK: C00001202
            PDB-CCD: DEC
            3DMET: B02155
            NIKKAJI: J10.109E
ATOM        14
            1   C6a C    -3.2448    0.1793
            2   C1b C    -2.5207   -0.2207
            3   O6a O    -3.9552   -0.2310
            4   O6a O    -3.2448    1.0172
            5   C1b C    -1.8035    0.1966
            6   C1b C    -1.0724   -0.2034
            7   C1b C    -0.3552    0.2000
            8   C1b C     0.3621   -0.1966
            9   C1b C     1.0690    0.2103
            10  C1b C     1.8069   -0.1966
            11  C1b C     2.5138    0.2276
            12  C6a C     3.2414   -0.1897
            13  O6a O     3.9517    0.2276
            14  O6a O     3.2483   -1.0103
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
///
ENTRY       C08278                      Compound
NAME        Suberic acid;
            Cork acid;
            1,8-Octanedioic acid;
            Octanedioic acid;
            1,6-Hexanedicarboxylic acid
FORMULA     C8H14O4
MASS        174.0892
REMARK
DBLINKS     CAS: 505-48-6
            PubChem: 10476
            ChEBI: 9300
            KNApSAcK: C00001204
            3DMET: B02156
            NIKKAJI: J6.225A
ATOM        12
            1   C6a C    -2.5138    0.2069
            2   C1b C    -1.7931   -0.2069
            3   O6a O    -3.2310   -0.2069
            4   O6a O    -2.5138    1.0345
            5   C1b C    -1.0759    0.2069
            6   C1b C    -0.3586   -0.2069
            7   C1b C     0.3586    0.2069
            8   C1b C     1.0759   -0.2069
            9   C1b C     1.7931    0.2069
            10  C6a C     2.5138   -0.2069
            11  O6a O     3.2310    0.2069
            12  O6a O     2.5138   -1.0345
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C08279                      Compound
NAME        Tiglic acid;
            (E)-2,3-Dimethylacrylic acid
FORMULA     C5H8O2
MASS        100.0524
DBLINKS     CAS: 80-59-1
            PubChem: 10477
            ChEBI: 9592
            LipidBank: DFA0255
            KNApSAcK: C00001207
            NIKKAJI: J4.252H
ATOM        7
            1   C2c C     0.1034   -0.1759
            2   C6a C    -0.6172    0.2345
            3   C2b C     0.8207    0.2345
            4   C1a C     0.1034   -1.0069
            5   O6a O    -1.3345   -0.1759
            6   O6a O    -0.6172    1.0655
            7   C1a C     1.5414   -0.1759
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
///
ENTRY       C08280                      Compound
NAME        L-gamma-Glutamyl-L-hypoglycin;
            Hypoglycine B
FORMULA     C12H18N2O5
MASS        270.1216
DBLINKS     CAS: 502-37-4
            PubChem: 10478
            KNApSAcK: C00001360
            NIKKAJI: J6.198K
ATOM        19
            1   C1y C     1.8966    0.8379
            2   C1b C     1.1828    1.2552
            3   C2y C     2.7207    0.8276
            4   C1x C     2.2966    0.1172
            5   C1c C     0.4621    0.8483
            6   C2a C     3.4414    1.2310
            7   N1b N     0.4552    0.0207
            8   C6a C    -0.2517    1.2655
            9   C5a C     0.4483   -0.8069
            10  O6a O    -0.9690    0.8621
            11  O6a O    -0.2379    2.0931
            12  C1b C    -0.2655   -1.2207
            13  O5a O     1.1621   -1.2207
            14  C1b C    -0.9828   -0.8103
            15  C1c C    -1.7000   -1.2241
            16  C6a C    -2.4172   -0.8138
            17  N1a N    -1.6965   -2.0517
            18  O6a O    -3.1310   -1.2276
            19  O6a O    -2.4138    0.0138
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 1 #Down
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12    9  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1 #Down
            17   16  18 1
            18   16  19 2
            19    3   4 1
///
ENTRY       C08281                      Compound
NAME        Docosanoic acid;
            Docosanoate;
            Behenic acid
FORMULA     C22H44O2
MASS        340.3341
REMARK
REACTION    R08184
PATHWAY     ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      3.1.2.-
DBLINKS     CAS: 112-85-6
            PubChem: 10479
            ChEBI: 23858 28941
            LIPIDMAPS: LMFA01010022
            LipidBank: DFA0022
            KNApSAcK: C00001211
            3DMET: B02157
            NIKKAJI: J2.461I
ATOM        24
            1   C1b C    -1.4379   -0.2034
            2   C1b C    -0.8931    0.1172
            3   C1b C    -1.9931    0.1103
            4   C1b C    -0.3276   -0.1897
            5   C1b C    -2.5414   -0.2207
            6   C1b C     0.2414    0.1310
            7   C1b C    -3.1138    0.0966
            8   C1b C     0.7862   -0.1724
            9   C1b C    -3.6690   -0.2276
            10  C1b C     1.3448    0.1414
            11  C1b C    -4.2241    0.0897
            12  C1b C     1.9069   -0.1690
            13  C1b C    -4.7793   -0.2483
            14  C1b C     2.4552    0.1690
            15  C6a C    -5.3483    0.0724
            16  C1b C     3.0103   -0.1448
            17  O6a O    -5.9069   -0.2655
            18  O6a O    -5.3379    0.6862
            19  C1b C     3.5793    0.1862
            20  C1b C     4.1310   -0.1276
            21  C1b C     4.6862    0.1897
            22  C1b C     5.2448   -0.1172
            23  C1b C     5.8103    0.2069
            24  C1a C     6.3690   -0.1069
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
///
ENTRY       C08282                      Compound
NAME        Chaulmoogric acid
FORMULA     C18H32O2
MASS        280.2402
DBLINKS     CAS: 29106-32-9
            PubChem: 10480
            KNApSAcK: C00001212
            NIKKAJI: J11.152J
ATOM        20
            1   C1y C    32.2728  -17.0451
            2   C1x C    33.4177  -16.2216
            3   C2x C    32.6993  -18.3711
            4   C1b C    31.0463  -16.3327
            5   C1x C    34.5625  -17.0685
            6   C2x C    34.0893  -18.3127
            7   C1b C    29.8373  -17.0394
            8   C1b C    28.6166  -16.3502
            9   C1b C    27.4251  -17.0628
            10  C1b C    26.2161  -16.3735
            11  C1b C    25.0128  -17.0919
            12  C1b C    23.7863  -16.4144
            13  C1b C    22.5889  -17.1270
            14  C1b C    21.3682  -16.4554
            15  C1b C    20.1709  -17.1913
            16  C1b C    18.9561  -16.5195
            17  C1b C    17.7528  -17.2555
            18  C6a C    16.5380  -16.5897
            19  O6a O    15.3347  -17.3139
            20  O6a O    16.5029  -15.1879
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20    5   6 1
///
ENTRY       C08283                      Compound
NAME        Homostachydrine
FORMULA     C8H15NO2
MASS        157.1103
DBLINKS     CAS: 1195-94-4
            PubChem: 10481
            KNApSAcK: C00001367
            NIKKAJI: J2.366.134I
ATOM        11
            1   C1y C    -0.0621    0.3414
            2   N2y N    -0.0655   -0.4897 #+
            3   C6a C    -0.7793    0.7517
            4   C1x C     0.6552    0.7586
            5   C1x C     0.6483   -0.9034
            6   C1a C    -0.7862   -0.8966
            7   C1a C    -0.0724   -1.3172
            8   O6a O    -0.7828    1.5828
            9   O7a O    -1.4966    0.3379 #-
            10  C1x C     1.3759    0.3345
            11  C1x C     1.3690   -0.4966
BOND        11
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11   10  11 1
///
ENTRY       C08284                      Compound
NAME        gamma-Hydroxy-L-arginine
FORMULA     C6H14N4O3
MASS        190.1066
DBLINKS     CAS: 61370-10-3
            PubChem: 10482
            ChEBI: 47815
            KNApSAcK: C00001368
            NIKKAJI: J612.029F
ATOM        13
            1   C1b C    -0.6034    0.2207
            2   C1c C     0.1103   -0.1897
            3   C1c C    -1.3207   -0.1931
            4   C1b C     0.8276    0.2241
            5   O1a O     0.1069   -1.0172
            6   C6a C    -2.0379    0.2138
            7   N1a N    -1.3241   -1.0241
            8   N1b N     1.5448   -0.1862
            9   O6a O    -2.7552   -0.1966
            10  O6a O    -2.0414    1.0448
            11  C2c C     2.2621    0.2276
            12  N1a N     2.9759   -0.1793
            13  N2a N     2.2586    1.0552
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2
///
ENTRY       C08285                      Compound
NAME        10,16-Dihydroxyhexadecanoic acid;
            Hexadecanoic acid, 10,16-dihydroxy-
FORMULA     C16H32O4
MASS        288.2301
REMARK
DBLINKS     CAS: 3233-90-7
            PubChem: 10483
            LIPIDMAPS: LMFA01050347
            KNApSAcK: C00007440
            3DMET: B05260
            NIKKAJI: J1.900.757J
ATOM        20
            1   C1b C     0.5724    0.2069
            2   C1c C     1.2931   -0.2069
            3   C1b C    -0.1414   -0.2069
            4   C1b C     2.0103    0.2069
            5   O1a O     1.2931   -1.0345
            6   C1b C    -0.8586    0.2069
            7   C1b C     2.7276   -0.2069
            8   C1b C    -1.5793   -0.2069
            9   C1b C     3.4483    0.2069
            10  C1b C    -2.2966    0.2069
            11  C1b C     4.1655   -0.2069
            12  C1b C    -3.0172   -0.2069
            13  C1b C     4.8862    0.2069
            14  C1b C    -3.7345    0.2069
            15  C1b C     5.6035   -0.2069
            16  C1b C    -4.4517   -0.2069
            17  O1a O     6.3172    0.2069
            18  C6a C    -5.1724    0.2069
            19  O6a O    -5.8862   -0.2069
            20  O6a O    -5.1724    1.0345
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Either
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 2
///
ENTRY       C08286                      Compound
NAME        (+)-gamma-Hydroxy-L-homoarginine
FORMULA     C7H16N4O3
MASS        204.1222
DBLINKS     CAS: 1616-99-5
            PubChem: 10484
            ChEBI: 27429
            KNApSAcK: C00001369
            NIKKAJI: J2.765.522J
ATOM        14
            1   C1b C    -0.9172    0.3517
            2   C1c C    -0.2069   -0.0586
            3   C1c C    -1.6345   -0.0621
            4   C1b C     0.5103    0.3552
            5   O1a O    -0.2103   -0.8862
            6   C6a C    -2.3517    0.3448
            7   N1a N    -1.6379   -0.8897
            8   C1b C     1.2276   -0.0552
            9   O6a O    -3.0690   -0.0655
            10  O6a O    -2.3552    1.1759
            11  N1b N     1.9448    0.3586
            12  C2c C     2.6621   -0.0483
            13  N1a N     3.3793    0.3621
            14  N2a N     2.6586   -0.8793
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2
///
ENTRY       C08287                      Compound
NAME        L-Hypoglycin
FORMULA     C7H11NO2
MASS        141.079
DBLINKS     CAS: 156-56-9
            PubChem: 10485
            KNApSAcK: C00001372
            NIKKAJI: J85.271F
ATOM        10
            1   C1y C     0.8000   -0.0897
            2   C2y C     1.6241   -0.0897
            3   C1b C     0.0828    0.3172
            4   C1x C     1.2069   -0.8069
            5   C2a C     2.3379    0.3310
            6   C1c C    -0.6345   -0.0931
            7   C6a C    -1.3517    0.3138
            8   N1a N    -0.6379   -0.9241
            9   O6a O    -2.0690   -0.1000
            10  O6a O    -1.3552    1.1414
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
            7     6   8 1 #Down
            8     7   9 1
            9     7  10 2
            10    2   4 1
///
ENTRY       C08288                      Compound
NAME        L-Indospicine
FORMULA     C7H15N3O2
MASS        173.1164
DBLINKS     CAS: 16377-00-7
            PubChem: 10486
            KNApSAcK: C00001373
            NIKKAJI: J16.050D
ATOM        12
            1   C1b C    -0.5966    0.1345
            2   C1b C     0.1207   -0.2724
            3   C1c C    -1.3138   -0.2793
            4   C1b C     0.8379    0.1379
            5   C6a C    -2.0276    0.1310
            6   N1a N    -1.3172   -1.1069
            7   C1b C     1.5552   -0.2690
            8   O6a O    -2.7448   -0.2828
            9   O6a O    -2.0345    0.9586
            10  C2c C     2.2724    0.1414
            11  N1a N     2.9828   -0.2655
            12  N2a N     2.2655    0.9724
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2
///
ENTRY       C08289                      Compound
NAME        Isowillardiine
FORMULA     C7H9N3O4
MASS        199.0593
DBLINKS     CAS: 21381-33-9
            PubChem: 10487
            KNApSAcK: C00001375
            NIKKAJI: J15.311G
ATOM        14
            1   N4y N     0.4483    0.1000
            2   C1b C    -0.2621    0.5172
            3   C8y C     0.4483   -0.7241
            4   C8y C     1.1724    0.5172
            5   C1c C    -0.9793    0.1000
            6   C8x C     1.1655   -1.1414
            7   O5x O    -0.1414   -1.3103
            8   N4x N     1.8897    0.0966
            9   O5x O     1.1655    1.3517
            10  C6a C    -1.6965    0.5138
            11  N1a N    -0.9828   -0.7276
            12  C8x C     1.8862   -0.7310
            13  O6a O    -2.4138    0.0966
            14  O6a O    -1.7000    1.3414
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 2
            12   10  13 1
            13   10  14 2
            14    8  12 1
///
ENTRY       C08290                      Compound
NAME        L-Lathyrine;
            Lathyrine
FORMULA     C7H10N4O2
MASS        182.0804
DBLINKS     CAS: 13089-99-1
            PubChem: 10488
            KNApSAcK: C00001376
            NIKKAJI: J15.395H
ATOM        13
            1   C8y C     0.3276    0.0655
            2   C1b C    -0.3862    0.4793
            3   N5x N     1.0517    0.4793
            4   C8x C     0.3276   -0.7586
            5   C1c C    -1.1000    0.0655
            6   C8y C     1.7690    0.0621
            7   C8x C     1.0414   -1.1793
            8   C6a C    -1.8172    0.4724
            9   N1a N    -1.1035   -0.7621
            10  N5x N     1.7621   -0.7655
            11  N1a N     2.4793    0.4828
            12  O6a O    -2.5310    0.0621
            13  O6a O    -1.8207    1.3035
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 2
            13    7  10 2
///
ENTRY       C08291                      Compound
NAME        3-Methylamino-L-alanine
FORMULA     C4H10N2O2
MASS        118.0742
DBLINKS     CAS: 15920-93-1
            PubChem: 10489
            KNApSAcK: C00001380
            NIKKAJI: J82.463A
ATOM        8
            1   C1c C    -0.1793   -0.2069
            2   C1b C     0.5379    0.2069
            3   C6a C    -0.8931    0.2034
            4   N1a N    -0.1828   -1.0345
            5   N1b N     1.2552   -0.2000
            6   O6a O    -1.6103   -0.2103
            7   O6a O    -0.8966    1.0310
            8   C1a C     1.9690    0.2103
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
///
ENTRY       C08292                      Compound
NAME        alpha-(Methylenecyclopropyl)glycine
FORMULA     C6H9NO2
MASS        127.0633
DBLINKS     CAS: 2517-07-9
            PubChem: 10490
            KNApSAcK: C00001381
            NIKKAJI: J540.699D
ATOM        9
            1   C1y C     0.4000    0.0483
            2   C1c C    -0.3172   -0.3690
            3   C2y C     1.1138    0.4655
            4   C1x C     1.1138   -0.3655
            5   C6a C    -1.0310    0.0379
            6   N1a N    -0.3207   -1.2000
            7   C2a C     1.8276    0.8862
            8   O6a O    -1.7483   -0.3724
            9   O6a O    -1.0345    0.8690
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 2
            7     5   8 1
            8     5   9 2
            9     3   4 1
///
ENTRY       C08294                      Compound
NAME        O-Oxalylhomoserine;
            O-Oxalyl-L-homoserine
FORMULA     C6H9NO6
MASS        191.043
DBLINKS     CAS: 4096-48-4
            PubChem: 10492
            KNApSAcK: C00001385
            NIKKAJI: J780.373G
ATOM        13
            1   C6a C    16.2400  -21.4200
            2   C7a C    17.4524  -20.7200
            3   O7a O    18.6649  -21.4200
            4   C1b C    19.8773  -20.7200
            5   C1b C    21.0897  -21.4200
            6   C1c C    22.3022  -20.7200
            7   C6a C    23.5146  -21.4200
            8   O6a O    17.4524  -19.3202
            9   O6a O    15.0276  -20.7200
            10  O6a O    16.2400  -22.8200
            11  N1a N    22.3022  -19.3203
            12  O6a O    24.7311  -20.7177
            13  O6a O    23.5146  -22.8200
BOND        12
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   8 2
            8     1   9 1
            9     1  10 2
            10    6  11 1 #Down
            11    7  12 1
            12    7  13 2
///
ENTRY       C08295                      Compound
NAME        S-[(E)-Prop-1-enyl]-L-cysteine S-oxide
FORMULA     C6H11NO3S
MASS        177.046
DBLINKS     CAS: 23315-20-0
            PubChem: 10493
            KNApSAcK: C00001389
            NIKKAJI: J570.765J
ATOM        11
            1   S4a S     0.5862   -0.1103
            2   C1b C    -0.1310    0.3000
            3   C2b C     1.3035    0.3034
            4   O3c O     0.5828   -0.9379
            5   C1c C    -0.8448   -0.1138
            6   C2b C     2.0207   -0.1069
            7   C6a C    -1.5586    0.2931
            8   N1a N    -0.8483   -0.9414
            9   C1a C     2.7345    0.3069
            10  O6a O    -2.2759   -0.1172
            11  O6a O    -1.5655    1.1241
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     5   8 1 #Down
            8     6   9 1
            9     7  10 1
            10    7  11 2
///
ENTRY       C08296                      Compound
NAME        Quisqualic acid
FORMULA     C5H7N3O5
MASS        189.0386
COMMENT     Target: AMPA receptor agonist [BR:hsa04000("AMPA")]
DBLINKS     CAS: 52809-07-1
            PubChem: 10494
            KNApSAcK: C00001391
            PDB-CCD: QUS
            NIKKAJI: J9.726H
ATOM        13
            1   N4y N    26.6276  -15.8374
            2   C8y C    27.7623  -15.0053
            3   O7x O    27.0640  -17.1642
            4   C1b C    25.4172  -15.1276
            5   N4x N    28.9027  -15.8374
            6   O5x O    27.8206  -13.6089
            7   C8y C    28.4606  -17.1642
            8   C1c C    24.2069  -15.8316
            9   O6a O    29.4439  -18.1592
            10  C6a C    22.9965  -15.1334
            11  N1a N    24.2010  -17.2282
            12  O6a O    21.7862  -15.8374
            13  O6a O    23.0607  -13.7368
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1 #Down
            11   10  12 1
            12   10  13 2
            13    5   7 1
///
ENTRY       C08298                      Compound
NAME        Tricholomic acid;
            alpha-Amino-3-oxo-5-isoxazolidineacetic acid
FORMULA     C5H8N2O4
MASS        160.0484
DBLINKS     CAS: 2644-49-7
            PubChem: 10496
            ChEBI: 9690
            KNApSAcK: C00001395
            NIKKAJI: J413.224F
ATOM        11
            1   C1y C     0.1138   -0.0931
            2   O2x O     0.7862   -0.5793
            3   C1x C     0.3759    0.6966
            4   C1c C    -0.5966   -0.5103
            5   N1x N     1.4621   -0.0931
            6   C5x C     1.2034    0.6966
            7   C6a C    -1.3138   -0.1034
            8   N1a N    -0.6000   -1.3414
            9   O5x O     1.9172    1.1172
            10  O6a O    -2.0310   -0.5138
            11  O6a O    -1.3172    0.7276
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     6   9 2
            9     7  10 1
            10    7  11 2
            11    5   6 1
///
ENTRY       C08299                      Compound
NAME        Bufotenine;
            Bufotenin;
            N,N-Dimethylserotonin
FORMULA     C12H16N2O
MASS        204.1263
REACTION    R08537
ENZYME      2.1.1.49
DBLINKS     CAS: 487-93-4
            PubChem: 10497
            ChEBI: 3210
            KNApSAcK: C00001402
            NIKKAJI: J6.027E
ATOM        15
            1   C8y C    24.3750  -15.6493
            2   C8y C    24.3750  -14.2415
            3   C8y C    25.7124  -16.0716
            4   C8x C    23.1783  -16.3532
            5   N4x N    25.7124  -13.8191
            6   C8x C    23.1783  -13.5376
            7   C8x C    26.5571  -14.9454
            8   C8y C    21.9817  -15.6493
            9   C8x C    21.9817  -14.2415
            10  O1a O    20.7147  -16.3532
            11  C1b C    26.1469  -17.4234
            12  C1b C    27.5484  -17.7259
            13  N1c N    28.5104  -16.6639
            14  C1a C    29.8586  -16.9546
            15  C1a C    28.0788  -15.3217
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     6   9 2
            9     8  10 1
            10    5   7 1
            11    8   9 1
            12    3  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   13  15 1
///
ENTRY       C08300                      Compound
NAME        D-Cathine;
            Cathine;
            (+)-Norpseudoephedrine
FORMULA     C9H13NO
MASS        151.0997
REMARK      Same as: D07627
COMMENT     Ephedra alkaloid
REACTION    R08464 R08465
PATHWAY     ko00360  Phenylalanine metabolism
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
ENZYME      2.1.1.-
DBLINKS     CAS: 492-39-7
            PubChem: 10498
            KNApSAcK: C00001405
            NIKKAJI: J9.386F
ATOM        11
            1   C8y C    26.9500  -21.1400
            2   C1c C    28.2100  -20.4400
            3   C8x C    25.7600  -20.4400
            4   C8x C    26.9500  -22.5400
            5   C1c C    29.4000  -21.1400
            6   O1a O    28.2100  -19.0400
            7   C8x C    24.5700  -21.1400
            8   C8x C    25.7600  -23.2400
            9   N1a N    30.6600  -20.4400
            10  C1a C    29.4000  -22.5400
            11  C8x C    24.5700  -22.5400
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    8  11 1
///
ENTRY       C08301                      Compound
NAME        D-Cathinone;
            Cathinone
FORMULA     C9H11NO
MASS        149.0841
REMARK
REACTION    R08463 R08464 R08466 R09089
PATHWAY     ko00360  Phenylalanine metabolism
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01100  Metabolic pathways
ENZYME      2.6.1.-
DBLINKS     CAS: 71031-15-7
            PubChem: 10499
            ChEBI: 4110
            KNApSAcK: C00001406
            NIKKAJI: J18.754B
ATOM        11
            1   C8y C     0.1966    0.1172
            2   C5a C    -0.5207    0.5276
            3   C8x C     0.1931   -0.7138
            4   C8x C     0.9172    0.5241
            5   C1c C    -1.2379    0.1172
            6   O5a O    -0.5241    1.3586
            7   C8x C     0.9103   -1.1345
            8   C8x C     1.6310    0.1103
            9   C1a C    -1.9517    0.5276
            10  N1a N    -1.2414   -0.7138
            11  C8x C     1.6276   -0.7207
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    8  11 2
///
ENTRY       C08302                      Compound
NAME        N,N-Dimethyltryptamine;
            DMT
FORMULA     C12H16N2
MASS        188.1313
REMARK
COMMENT     Indole alkaloid
DBLINKS     CAS: 61-50-7
            PubChem: 10500
            ChEBI: 28969
            KNApSAcK: C00001407
            NIKKAJI: J10.685B
ATOM        14
            1   C8y C    25.5675  -17.6691
            2   C8y C    26.8975  -18.1066
            3   C8y C    25.5791  -16.2690
            4   C8x C    24.3715  -18.3692
            5   C8x C    27.7317  -16.9807
            6   N4x N    26.9151  -15.8489
            7   C8x C    24.3715  -15.5632
            8   C8x C    23.1523  -17.6691
            9   C8x C    23.1523  -16.2690
            10  C1b C    26.8975  -19.5066
            11  C1b C    28.1066  -20.2049
            12  N1c N    29.3326  -19.4967
            13  C1a C    30.5575  -20.2033
            14  C1a C    29.3322  -18.1300
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     7   9 2
            9     5   6 1
            10    8   9 1
            11    2  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   12  14 1
///
ENTRY       C08303                      Compound
NAME        Galegine
FORMULA     C6H13N3
MASS        127.1109
DBLINKS     CAS: 543-83-9
            PubChem: 10501
            KNApSAcK: C00001410
            NIKKAJI: J78.499K
ATOM        9
            1   C2c C    -1.4345    0.0034
            2   C2b C    -0.7172   -0.4103
            3   C1a C    -2.1517   -0.4069
            4   C1a C    -1.4310    0.8310
            5   C1b C     0.0000   -0.0034
            6   N1b N     0.7172   -0.4138
            7   C2c C     1.4310   -0.0069
            8   N1a N     2.1483   -0.4172
            9   N2a N     1.4379    0.8241
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
///
ENTRY       C08304                      Compound
NAME        Gramine
FORMULA     C11H14N2
MASS        174.1157
REMARK
DBLINKS     CAS: 87-52-5
            PubChem: 10502
            KNApSAcK: C00001411
            NIKKAJI: J10.618F
ATOM        13
            1   C8y C    28.9858  -15.9599
            2   C8y C    28.9917  -14.5600
            3   C8y C    30.3158  -16.4033
            4   C8x C    27.7725  -16.6659
            5   N4x N    30.3275  -14.1400
            6   C8x C    27.7725  -13.8600
            7   C8x C    31.1383  -15.2715
            8   C1b C    31.0101  -17.6051
            9   C8x C    26.5532  -15.9599
            10  C8x C    26.5532  -14.5600
            11  N1c N    30.3217  -18.8127
            12  C1a C    31.0158  -20.0260
            13  C1a C    29.6100  -20.0260
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13    5   7 1
            14    9  10 1
///
ENTRY       C08305                      Compound
NAME        Gyromitrin;
            Acetaldehyde methylformylhydrazone
FORMULA     C4H8N2O
MASS        100.0637
DBLINKS     CAS: 16568-02-8
            PubChem: 10503
            ChEBI: 5583
            KNApSAcK: C00001412
            NIKKAJI: J3.140B
ATOM        7
            1   N1c N    -0.3069   -0.0586
            2   N2b N     0.4103    0.3552
            3   C4a C    -1.0241    0.3552
            4   C1a C    -0.3138   -0.8897
            5   C2b C     1.1276   -0.0586
            6   O4a O    -1.7379   -0.0586
            7   C1a C     1.8414    0.3552
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     3   6 2
            6     5   7 1
///
ENTRY       C08306                      Compound
NAME        Hexylamine
FORMULA     C6H15N
MASS        101.1204
DBLINKS     CAS: 111-26-2
            PubChem: 10504
            KNApSAcK: C00001413
            NIKKAJI: J45.009J
ATOM        7
            1   C1b C     0.0000    0.2345
            2   C1b C    -0.7172   -0.1793
            3   C1b C     0.7172   -0.1724
            4   C1b C    -1.4345    0.2310
            5   C1b C     1.4345    0.2379
            6   C1a C    -2.1517   -0.1828
            7   N1a N     2.1517   -0.1690
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
///
ENTRY       C08307                      Compound
NAME        Hordatine A
FORMULA     C28H38N8O4
MASS        550.3016
DBLINKS     CAS: 7073-64-5
            PubChem: 10505
            KNApSAcK: C00001415
            NIKKAJI: J244.733I
ATOM        40
            1   C8y C    -0.3448   -0.0966
            2   C1y C    -0.9552    0.1000
            3   C8y C    -0.3414   -0.7379
            4   C8x C     0.2138    0.2241
            5   C1y C    -1.3310   -0.4207
            6   C5a C    -0.9517    0.7448
            7   O2x O    -0.9517   -0.9379
            8   C8x C     0.2138   -1.0621
            9   C8y C     0.7724   -0.0966
            10  C8y C    -1.8828   -0.7448
            11  N1b N    -1.5069    1.0655
            12  O5a O    -0.3931    1.0655
            13  C8x C     0.7724   -0.7379
            14  C2b C     1.3276    0.2241
            15  C8x C    -1.8862   -1.3862
            16  C8x C    -2.4379   -0.4241
            17  C1b C    -2.0586    0.7448
            18  C2b C     1.8828   -0.0931
            19  C8x C    -2.4414   -1.7103
            20  C8x C    -2.9966   -0.7414
            21  C1b C    -2.6138    1.0655
            22  C5a C     2.4379    0.2276
            23  C8y C    -3.0000   -1.3862
            24  C1b C    -3.1690    0.7448
            25  N1b N     2.9931   -0.0897
            26  O5a O     2.4414    0.8690
            27  O1a O    -3.5517   -1.7000
            28  C1b C    -3.7241    1.0655
            29  C1b C     3.5448    0.2310
            30  N1b N    -4.2793    0.7448
            31  C1b C     4.1000   -0.0862
            32  C2c C    -4.8345    1.0655
            33  C1b C     4.6552    0.2310
            34  N1a N    -5.3897    0.7448
            35  N2a N    -4.8310    1.7103
            36  C1b C     5.2103   -0.0828
            37  N1b N     5.7690    0.2345
            38  C2c C     6.3276   -0.0793
            39  N1a N     6.8862    0.2379
            40  N2a N     6.3310   -0.7241
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 2
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   11  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 2
            23   21  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   38  40 2
            40    5   7 1
            41    9  13 1
            42   20  23 1
///
ENTRY       C08308                      Compound
NAME        Hordatine B
FORMULA     C29H40N8O5
MASS        580.3122
DBLINKS     CAS: 10502-21-3
            PubChem: 10506
            KNApSAcK: C00001416
            NIKKAJI: J244.767C
ATOM        42
            1   C8y C    -0.3379   -0.0103
            2   C1y C    -0.9517    0.1931
            3   C8y C    -0.3414   -0.6552
            4   C8x C     0.2138    0.3103
            5   C1y C    -1.3276   -0.3276
            6   C5a C    -0.9483    0.8379
            7   O2x O    -0.9517   -0.8483
            8   C8y C     0.2138   -0.9724
            9   C8y C     0.7724   -0.0103
            10  C8y C    -1.8793   -0.6552
            11  N1b N    -1.5035    1.1586
            12  O5a O    -0.3897    1.1586
            13  C8x C     0.7724   -0.6552
            14  O2a O     0.2138   -1.6138
            15  C2b C     1.3276    0.3103
            16  C8x C    -2.4379   -0.3345
            17  C8x C    -1.8793   -1.3000
            18  C1b C    -2.0552    0.8379
            19  C1a C    -0.3414   -1.9310
            20  C2b C     1.8828   -0.0069
            21  C8x C    -2.9931   -0.6552
            22  C8x C    -2.4379   -1.6172
            23  C1b C    -2.6103    1.1586
            24  C5a C     2.4379    0.3138
            25  C8y C    -2.9931   -1.3000
            26  C1b C    -3.1655    0.8379
            27  N1b N     2.9931   -0.0034
            28  O5a O     2.4414    0.9586
            29  O1a O    -3.5483   -1.6207
            30  C1b C    -3.7207    1.1586
            31  C1b C     3.5448    0.3172
            32  N1b N    -4.2759    0.8379
            33  C1b C     4.1000    0.0000
            34  C2c C    -4.8310    1.1586
            35  C1b C     4.6552    0.3207
            36  N1a N    -5.3862    0.8379
            37  N2a N    -4.8276    1.8000
            38  C1b C     5.2138    0.0000
            39  N1b N     5.7724    0.3241
            40  C2c C     6.3310    0.0034
            41  N1a N     6.8897    0.3276
            42  N2a N     6.3345   -0.6379
BOND        44
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1
            19   15  20 2
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   20  24 1
            24   21  25 1
            25   23  26 1
            26   24  27 1
            27   24  28 2
            28   25  29 1
            29   26  30 1
            30   27  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 2
            37   35  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42    5   7 1
            43    9  13 1
            44   22  25 2
///
ENTRY       C08309                      Compound
NAME        N,N-Dimethyl-5-methoxytryptamine;
            O-Methylbufotenine;
            Methoxybufotenin;
            5-Methoxy-N,N-dimethyltryptamine;
            3-[2-(N,N-Dimethylamino)ethyl]-5-methoxy-indole
FORMULA     C13H18N2O
MASS        218.1419
REMARK
DBLINKS     CAS: 1019-45-0
            PubChem: 10507
            ChEBI: 2086
            KNApSAcK: C00001420
            NIKKAJI: J21.248B
ATOM        16
            1   C8y C    29.7559  -15.3350
            2   C8y C    29.7618  -13.9337
            3   C8y C    31.0814  -15.7729
            4   C8x C    28.5472  -16.0357
            5   N4x N    31.0988  -13.5132
            6   C8x C    28.5472  -13.2272
            7   C8x C    31.9104  -14.6460
            8   C1b C    31.7761  -16.9816
            9   C8y C    27.3268  -15.3350
            10  C8x C    27.3268  -13.9337
            11  C1b C    31.0814  -18.1962
            12  O2a O    26.1183  -16.0357
            13  N1c N    31.7821  -19.4106
            14  C1a C    24.9037  -15.3467
            15  C1a C    31.0871  -20.6251
            16  C1a C    32.7747  -20.3975
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16    5   7 1
            17    9  10 1
///
ENTRY       C08310                      Compound
NAME        N-Methylmescaline
FORMULA     C12H19NO3
MASS        225.1365
REMARK
DBLINKS     CAS: 4838-96-4
            PubChem: 10508
            KNApSAcK: C00001421
            NIKKAJI: J886.522A
ATOM        16
            1   C8y C    30.0665  -17.3053
            2   C8y C    31.2779  -16.6089
            3   C8x C    28.8492  -16.6089
            4   O2a O    30.0665  -18.7098
            5   C8y C    31.2779  -15.2103
            6   O2a O    32.4891  -17.3053
            7   C8y C    28.8492  -15.2103
            8   C1a C    28.8551  -19.4119
            9   C8x C    30.0665  -14.5081
            10  O2a O    32.4891  -14.5081
            11  C1a C    32.4891  -18.7098
            12  C1b C    27.6378  -14.5081
            13  C1a C    33.7004  -15.2103
            14  C1b C    26.4265  -15.2044
            15  N1b N    25.2151  -14.5081
            16  C1a C    23.9980  -15.1927
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16    7   9 1
///
ENTRY       C08311                      Compound
NAME        Muscimol
FORMULA     C4H6N2O2
MASS        114.0429
COMMENT     Source: Amanita muscaria [TAX:41956]
            Muscimol is producted of decarboxylation of ibotenic acid
            [CPD:C10600].
DBLINKS     CAS: 2763-96-4
            PubChem: 10509
            KNApSAcK: C00001423
            NIKKAJI: J7.909J
ATOM        8
            1   C8y C    24.7513  -15.9663
            2   C8x C    25.1186  -17.3941
            3   O2x O    25.9287  -15.2086
            4   C1b C    23.5509  -15.2669
            5   C8y C    26.5173  -17.3941
            6   N4x N    27.0184  -16.0887
            7   N1a N    22.3328  -15.9720
            8   O5x O    27.5081  -18.3791
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   6 1
///
ENTRY       C08312                      Compound
NAME        Psilocin
FORMULA     C12H16N2O
MASS        204.1263
COMMENT     Source: Psilocybe semilanceata [TAX:181775]
REACTION    R08479 R08480
PATHWAY     map01063  Biosynthesis of alkaloids derived from shikimate pathway
DBLINKS     CAS: 520-53-6
            PubChem: 10510
            ChEBI: 8613
            KNApSAcK: C00001427
            NIKKAJI: J12.982H
ATOM        15
            1   C8y C    -0.4621    0.4586
            2   C8y C    -0.4552    1.2897
            3   C8y C     0.3276    0.1966
            4   C8y C    -1.1724    0.0414
            5   N4x N     0.3345    1.5414
            6   C8x C    -1.1724    1.7000
            7   C8x C     0.8172    0.8655
            8   C1b C     0.5379   -0.6000
            9   C8x C    -1.8931    0.4586
            10  O1a O    -1.1828   -0.7862
            11  C8x C    -1.8931    1.2897
            12  C1b C     1.3379   -0.8138
            13  N1c N     1.5517   -1.6138
            14  C1a C     2.3517   -1.8276
            15  C1a C     0.9690   -2.2000
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    6  11 2
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15    5   7 1
            16    9  11 1
///
ENTRY       C08313                      Compound
NAME        Skatole;
            3-Methylindole
FORMULA     C9H9N
MASS        131.0735
DBLINKS     CAS: 83-34-1
            PubChem: 10511
            ChEBI: 9171
            KNApSAcK: C00001430
            NIKKAJI: J3.211E
ATOM        10
            1   C8y C     0.0448   -0.2621
            2   C8y C     0.0517    0.5759
            3   C8y C     0.8379   -0.5310
            4   C8x C    -0.6448   -0.6897
            5   C8x C    -0.6448    1.0000
            6   N4x N     0.8517    0.8241
            7   C8x C     1.3379    0.1414
            8   C1a C     0.8310   -1.3690
            9   C8x C    -1.3345   -0.2690
            10  C8x C    -1.3345    0.5793
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6   7 1
            11    9  10 1
///
ENTRY       C08314                      Compound
NAME        (9R,10R)-Dihydroxyoctadecanoic acid;
            9,10-Dihydroxystearic acid
FORMULA     C18H36O4
MASS        316.2614
REMARK
DBLINKS     CAS: 120-87-6
            PubChem: 10512
            LipidBank: DFA0356
            KNApSAcK: C00000392 C00001214
            3DMET: B02158
            NIKKAJI: J10.071D
ATOM        22
            1   C1c C    21.9468  -18.6875
            2   C1c C    23.1630  -19.3814
            3   C1b C    20.7309  -19.3814
            4   O1a O    21.9468  -17.2810
            5   C1b C    24.3791  -18.6875
            6   O1a O    23.1630  -20.7879
            7   C1b C    19.5148  -18.6875
            8   C1b C    25.5950  -19.3814
            9   C1b C    18.2989  -19.3814
            10  C1b C    26.7988  -18.6875
            11  C1b C    17.0890  -18.6875
            12  C1b C    28.0148  -19.3814
            13  C1b C    15.8729  -19.3814
            14  C1b C    29.2309  -18.6875
            15  C1b C    14.6630  -18.6875
            16  C1b C    30.4470  -19.3814
            17  C1b C    13.4469  -19.3814
            18  C1b C    31.6692  -18.6875
            19  C6a C    12.2247  -18.6875
            20  C1a C    32.8791  -19.3814
            21  O6a O    11.0148  -19.3814
            22  O6a O    12.2247  -17.2810
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2
///
ENTRY       C08315                      Compound
NAME        (9Z,11E,13E)-Octadecatrienoic acid;
            (9Z,11E,13E)-9,11,13-Octadecatrienoic acid;
            alpha-Eleostearic acid
FORMULA     C18H30O2
MASS        278.2246
REMARK
DBLINKS     CAS: 506-23-0
            PubChem: 10513
            ChEBI: 10275
            LIPIDMAPS: LMFA01030147
            LipidBank: DFA0186
            KNApSAcK: C00001216
            3DMET: B02159
            NIKKAJI: J12.230K
ATOM        20
            1   C1b C    -1.1310    0.1345
            2   C1b C    -0.4552   -0.2586
            3   C1b C    -1.8069   -0.2586
            4   C2b C     0.2241    0.1345
            5   C1b C    -2.4828    0.1345
            6   C2b C     1.0069    0.1345
            7   C1b C    -3.1552   -0.2586
            8   C2b C     1.6828   -0.2552
            9   C1b C    -3.8310    0.1345
            10  C2b C     2.3586    0.1379
            11  C1b C    -4.5103   -0.2586
            12  C2b C     3.0345   -0.2517
            13  C6a C    -5.1862    0.1345
            14  C2b C     3.7069    0.1414
            15  O6a O    -5.8621   -0.2586
            16  O6a O    -5.1862    0.9172
            17  C1b C     4.3828   -0.2517
            18  C1b C     5.0621    0.1414
            19  C1b C     5.7379   -0.2517
            20  C1a C     6.4138    0.1414
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C08316                      Compound
NAME        (13Z)-Docosenoic acid;
            Erucic acid;
            cis-13-Docosenoic acid
FORMULA     C22H42O2
MASS        338.3185
REMARK
REACTION    R08187
PATHWAY     ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      3.1.2.-
DBLINKS     CAS: 112-86-7
            PubChem: 10514
            ChEBI: 28792
            LIPIDMAPS: LMFA01030089
            LipidBank: DFA0128
            KNApSAcK: C00001217
            3DMET: B02160
            NIKKAJI: J10.102H
ATOM        24
            1   C1b C    -1.4517   -0.2034
            2   C1b C    -0.8931    0.1207
            3   C1b C    -2.0069    0.1207
            4   C1b C    -0.3379   -0.2034
            5   C1b C    -2.5621   -0.2034
            6   C1b C     0.2172    0.1207
            7   C1b C    -3.1172    0.1207
            8   C1b C     0.7724   -0.2034
            9   C1b C    -3.6759   -0.2034
            10  C2b C     1.3310    0.1207
            11  C1b C    -4.2310    0.1207
            12  C2b C     1.9207    0.1241
            13  C1b C    -4.7897   -0.2034
            14  C1b C     2.4793   -0.2000
            15  C6a C    -5.3483    0.1207
            16  C1b C     3.0379    0.1241
            17  O6a O    -5.9035   -0.2034
            18  O6a O    -5.3483    0.7655
            19  C1b C     3.5931   -0.2000
            20  C1b C     4.1483    0.1241
            21  C1b C     4.7069   -0.2000
            22  C1b C     5.2655    0.1241
            23  C1b C     5.8172   -0.2000
            24  C1a C     6.3724    0.1172
BOND        23
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
///
ENTRY       C08317                      Compound
NAME        12-Hydroxydodecanoic acid;
            omega-Hydroxydodecanoic acid
FORMULA     C12H24O3
MASS        216.1725
REMARK
DBLINKS     CAS: 505-95-3
            PubChem: 10515
            ChEBI: 39567
            LipidBank: DFA0305
            KNApSAcK: C00001219
            PDB-CCD: 12H
            3DMET: B02161
            NIKKAJI: J182.260H
ATOM        15
            1   C1b C    -1.5310   -0.2759
            2   C1b C    -0.8138    0.1379
            3   C1b C    -2.2483    0.1379
            4   C1b C    -0.0931   -0.2759
            5   C1b C    -2.9690   -0.2759
            6   C1b C     0.6207    0.1379
            7   C6a C    -3.6862    0.1379
            8   C1b C     1.3379   -0.2759
            9   O6a O    -4.4069   -0.2759
            10  O6a O    -3.6862    0.9690
            11  C1b C     2.0586    0.1379
            12  C1b C     2.7759   -0.2759
            13  C1b C     3.4966    0.1379
            14  C1b C     4.2138   -0.2759
            15  O1a O     4.9310    0.1379
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
///
ENTRY       C08318                      Compound
NAME        (9Z,12Z)-(8S)-Hydroxyoctadeca-9,12-dienoic acid;
            Laetisaric acid;
            8-Hydroxylinoleic acid
FORMULA     C18H32O3
MASS        296.2351
REMARK
DBLINKS     CAS: 138231-04-6
            PubChem: 10516
            LIPIDMAPS: LMFA01050348
            LipidBank: DFA0305
            KNApSAcK: C00000398
            3DMET: B02162
            NIKKAJI: J646.348G
ATOM        21
            1   C1b C    -1.1345    0.1828
            2   C1c C    -0.4655   -0.2034
            3   C1b C    -1.8069   -0.2034
            4   C2b C     0.2069    0.1828
            5   O1a O    -0.4655   -0.9724
            6   C1b C    -2.4759    0.1828
            7   C2b C     1.0138    0.1828
            8   C1b C    -3.1483   -0.2034
            9   C1b C     1.6828   -0.2034
            10  C1b C    -3.8172    0.1828
            11  C2b C     2.3517    0.1828
            12  C1b C    -4.4862   -0.2034
            13  C2b C     3.1138    0.1862
            14  C6a C    -5.1586    0.1828
            15  C1b C     3.7828   -0.2000
            16  O6a O    -5.8276   -0.2034
            17  O6a O    -5.1586    0.9552
            18  C1b C     4.4483    0.1862
            19  C1b C     5.1138   -0.2000
            20  C1b C     5.7828    0.1862
            21  C1a C     6.4483   -0.2000
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       C08319                      Compound
NAME        (9Z,11E,13E)-4-Oxooctadeca-9,11,13-trienoic acid;
            4-Oxo-9,11,13-octadecatrienoic acid;
            4-Oxo-cis-9,trans-11,trans-13-octadecatrienoic acid;
            alpha-Licanic acid
FORMULA     C18H28O3
MASS        292.2038
REMARK
DBLINKS     CAS: 623-99-4
            PubChem: 10517
            ChEBI: 28771
            LIPIDMAPS: LMFA01060175
            KNApSAcK: C00001222
            3DMET: B02163
            NIKKAJI: J11.523A
ATOM        21
            1   C5a C    -3.0069   -0.2069
            2   C1b C    -2.3345    0.1828
            3   C1b C    -3.6828    0.1828
            4   O5a O    -3.0069   -0.9897
            5   C1b C    -1.6552   -0.2069
            6   C1b C    -4.3586   -0.2069
            7   C1b C    -0.9793    0.1828
            8   C6a C    -5.0345    0.1828
            9   C1b C    -0.3034   -0.2069
            10  O6a O    -5.7103   -0.2069
            11  O6a O    -5.0345    0.9655
            12  C2b C     0.3724    0.1828
            13  C2b C     1.1552    0.1828
            14  C2b C     1.8310   -0.2034
            15  C2b C     2.5103    0.1862
            16  C2b C     3.1862   -0.2000
            17  C2b C     3.8586    0.1897
            18  C1b C     4.5345   -0.2000
            19  C1b C     5.2103    0.1897
            20  C1b C     5.8862   -0.2000
            21  C1a C     6.5655    0.1897
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
///
ENTRY       C08320                      Compound
NAME        Tetracosanoic acid;
            Lignoceric acid
FORMULA     C24H48O2
MASS        368.3654
REMARK
REACTION    R08185
PATHWAY     ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      3.1.2.-
DBLINKS     CAS: 557-59-5
            PubChem: 10518
            ChEBI: 28866
            LIPIDMAPS: LMFA01010024
            LipidBank: DFA0024
            KNApSAcK: C00001223
            3DMET: B02164
            NIKKAJI: J11.350F
ATOM        26
            1   C1b C    -1.8276   -0.1724
            2   C1b C    -1.3207    0.1241
            3   C1b C    -2.3414    0.1241
            4   C1b C    -0.8069   -0.1724
            5   C1b C    -2.8517   -0.1724
            6   C1b C    -0.2966    0.1241
            7   C1b C    -3.3655    0.1241
            8   C1b C     0.2172   -0.1724
            9   C1b C    -3.8759   -0.1724
            10  C1b C     0.7276    0.1241
            11  C1b C    -4.3897    0.1241
            12  C1b C     1.2414   -0.1724
            13  C1b C    -4.9000   -0.1724
            14  C1b C     1.7517    0.1241
            15  C6a C    -5.4138    0.1241
            16  C1b C     2.2621   -0.1724
            17  O6a O    -5.9207   -0.1724
            18  O6a O    -5.4138    0.7172
            19  C1b C     2.7724    0.1241
            20  C1b C     3.2862   -0.1724
            21  C1b C     3.7966    0.1241
            22  C1b C     4.3103   -0.1724
            23  C1b C     4.8207    0.1241
            24  C1b C     5.3345   -0.1724
            25  C1b C     5.8448    0.1241
            26  C1a C     6.3552   -0.1724
BOND        25
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
///
ENTRY       C08321                      Compound
NAME        Malvalic acid
FORMULA     C18H32O2
MASS        280.2402
REMARK
DBLINKS     CAS: 503-05-9
            PubChem: 10519
            ChEBI: 6673
            LIPIDMAPS: LMFA01140002
            KNApSAcK: C00001227
            3DMET: B02165
            NIKKAJI: J11.821D
ATOM        20
            1   C2y C    24.1905  -17.1795
            2   C2y C    25.7203  -17.1212
            3   C1x C    25.0022  -18.4580
            4   C1b C    22.9819  -16.4906
            5   C1b C    26.9289  -16.5022
            6   C1b C    21.7850  -17.1853
            7   C1b C    28.1198  -17.1912
            8   C1b C    20.5940  -16.4906
            9   C1b C    29.3110  -16.5022
            10  C1b C    19.4030  -17.1853
            11  C1b C    30.5079  -17.1912
            12  C1b C    18.2061  -16.4906
            13  C1b C    31.7048  -16.5022
            14  C1b C    17.0150  -17.1853
            15  C1b C    32.8958  -17.1912
            16  C6a C    15.8181  -16.4906
            17  C1b C    34.0869  -16.5022
            18  O6a O    14.6095  -17.1853
            19  O6a O    15.8181  -15.1127
            20  C1a C    35.2955  -17.1912
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20    2   3 1
///
ENTRY       C08322                      Compound
NAME        (9Z)-Tetradecenoic acid;
            Myristoleic acid;
            9-Tetradecenoic acid;
            (Z)-Tetradec-9-enoic acid
FORMULA     C14H26O2
MASS        226.1933
REMARK
DBLINKS     CAS: 544-64-9
            PubChem: 10520
            ChEBI: 27781
            LIPIDMAPS: LMFA01030051
            LipidBank: DFA0090
            KNApSAcK: C00001229
            3DMET: B02166
            NIKKAJI: J11.362J
ATOM        16
            1   C1b C    -0.4828   -0.2862
            2   C1b C     0.2310    0.1276
            3   C1b C    -1.2000    0.1276
            4   C1b C     0.9448   -0.2862
            5   C1b C    -1.9138   -0.2862
            6   C2b C     1.6586    0.1276
            7   C1b C    -2.6276    0.1276
            8   C2b C     2.4931    0.1310
            9   C1b C    -3.3414   -0.2862
            10  C1b C     3.2103   -0.2793
            11  C6a C    -4.0552    0.1276
            12  C1b C     3.9241    0.1310
            13  O6a O    -4.7724   -0.2862
            14  O6a O    -4.0552    0.9517
            15  C1b C     4.6379   -0.2793
            16  C1a C     5.3517    0.1310
BOND        15
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
///
ENTRY       C08323                      Compound
NAME        (15Z)-Tetracosenoic acid;
            Nervonic acid;
            (Z)-15-Tetracosenoic acid
FORMULA     C24H46O2
MASS        366.3498
REMARK
REACTION    R08188
PATHWAY     ko01040  Biosynthesis of unsaturated fatty acids
ENZYME      3.1.2.-
DBLINKS     CAS: 506-37-6
            PubChem: 10521
            ChEBI: 44247
            LIPIDMAPS: LMFA01030092
            LipidBank: DFA0131
            KNApSAcK: C00001230
            PDB-CCD: NER
            3DMET: B02167
            NIKKAJI: J11.357C
ATOM        26
            1   C1b C    -1.8448   -0.1828
            2   C1b C    -1.3345    0.1138
            3   C1b C    -2.3483    0.1138
            4   C1b C    -0.8241   -0.1828
            5   C1b C    -2.8586   -0.1828
            6   C1b C    -0.3172    0.1138
            7   C1b C    -3.3690    0.1138
            8   C1b C     0.1931   -0.1828
            9   C1b C    -3.8759   -0.1828
            10  C1b C     0.7034    0.1138
            11  C1b C    -4.3862    0.1138
            12  C1b C     1.2138   -0.1828
            13  C1b C    -4.8966   -0.1828
            14  C2b C     1.7207    0.1138
            15  C6a C    -5.4069    0.1138
            16  C2b C     2.2931    0.1138
            17  O6a O    -5.9103   -0.1828
            18  O6a O    -5.4069    0.7000
            19  C1b C     2.8000   -0.1828
            20  C1b C     3.3069    0.1138
            21  C1b C     3.8172   -0.1828
            22  C1b C     4.3276    0.1138
            23  C1b C     4.8379   -0.1828
            24  C1b C     5.3448    0.1138
            25  C1b C     5.8552   -0.1828
            26  C1a C     6.3655    0.1138
BOND        25
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
///
ENTRY       C08324                      Compound
NAME        Acalyphin
FORMULA     C14H20N2O9
MASS        360.1169
REMARK
DBLINKS     CAS: 81861-72-5
            PubChem: 10522
            ChEBI: 2372
            KNApSAcK: C00001436
            NIKKAJI: J2.701.387B
ATOM        25
            1   N1y N    31.5766  -21.7499
            2   C1y C    31.5766  -23.1078
            3   C1z C    32.7526  -23.7868
            4   C2y C    33.9287  -23.1078
            5   C2x C    33.9287  -21.7499
            6   C5x C    32.7526  -21.0709
            7   O5x O    32.7526  -19.7132
            8   O2a O    35.1228  -23.7975
            9   C1a C    36.2918  -23.1227
            10  C3b C    31.5766  -24.4658
            11  N3a N    30.4006  -25.1447
            12  O1a O    30.4006  -23.7868
            13  C1a C    30.4006  -21.0709
            14  O2a O    32.7484  -25.8161
            15  C1y C    30.9457  -26.8989
            16  O2x O    29.7836  -26.2583
            17  C1y C    30.9627  -28.2311
            18  C1y C    28.6385  -26.9385
            19  C1y C    29.8345  -28.9058
            20  O1a O    32.1136  -28.8772
            21  C1y C    28.6725  -28.2650
            22  C1b C    27.4650  -26.2923
            23  O1a O    29.8345  -30.2323
            24  O1a O    27.5160  -28.9397
            25  O1a O    26.3369  -26.9725
BOND        26
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     4   8 1
            9     8   9 1
            10    3  10 1 #Down
            11   10  11 3
            12    2  12 1 #Down
            13    1  13 1
            14   15  14 1 #Up
            15   15  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1 #Down
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1 #Up
            23   21  24 1 #Down
            24   22  25 1
            25   19  21 1
            26    3  14 1
///
ENTRY       C08325                      Compound
NAME        Amygdalin;
            (R)-Amygdalin;
            (R)-Amygdaloside;
            (R)-Laenitrile
FORMULA     C20H27NO11
MASS        457.1584
REMARK
REACTION    R02985
PATHWAY     ko00460  Cyanoamino acid metabolism
ENZYME      3.2.1.117
DBLINKS     CAS: 29883-15-6
            PubChem: 10523
            ChEBI: 27613
            KNApSAcK: C00001437
            NIKKAJI: J21.549J
ATOM        32
            1   C1y C    23.2200  -15.6611
            2   O2x O    21.9989  -14.9600
            3   O2a O    24.4295  -14.9600
            4   C1y C    23.2200  -17.0634
            5   C1y C    20.7954  -15.6611
            6   C1c C    25.6330  -15.6611
            7   C1y C    21.9989  -17.7645
            8   O1a O    24.4295  -17.7645
            9   C1y C    20.7954  -17.0634
            10  C1b C    19.5800  -14.9600
            11  C8y C    26.8074  -14.9191
            12  O1a O    21.9989  -19.1668
            13  O1a O    19.5800  -17.7645
            14  O2a O    18.5108  -15.8714
            15  C8x C    26.7490  -13.5226
            16  C8x C    28.0462  -15.5618
            17  C1y C    17.3013  -16.5785
            18  C8x C    27.9293  -12.7690
            19  C8x C    29.2263  -14.8139
            20  O2x O    16.0743  -15.8773
            21  C1y C    17.3013  -17.9807
            22  C8x C    29.1679  -13.4233
            23  C1y C    14.8707  -16.5842
            24  C1y C    16.0743  -18.6819
            25  O1a O    18.5049  -18.6819
            26  C1y C    14.8707  -17.9807
            27  C1b C    13.6555  -15.8773
            28  O1a O    16.0743  -20.0840
            29  O1a O    13.6555  -18.6819
            30  O1a O    12.5862  -16.7887
            31  C3b C    25.6798  -17.0575
            32  N3a N    25.7323  -18.4540
BOND        34
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   17  14 1 #Up
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   20  23 1
            23   21  24 1
            24   21  25 1 #Down
            25   23  26 1
            26   23  27 1 #Up
            27   24  28 1 #Up
            28   26  29 1 #Down
            29   27  30 1
            30    7   9 1
            31   19  22 1
            32   24  26 1
            33   31  32 3
            34    6  31 1 #Up
///
ENTRY       C08326                      Compound
NAME        Anthemis glycoside A
FORMULA     C39H49NO21
MASS        867.2797
REMARK
DBLINKS     CAS: 89354-48-3
            PubChem: 10524
            ChEBI: 2747
            KNApSAcK: C00001438
            NIKKAJI: J2.765.645E
ATOM        61
            1   C1y C     3.8931    0.6586
            2   O2x O     3.4621    0.9103
            3   O2a O     4.3172    0.9103
            4   C1y C     3.8931    0.1690
            5   C1y C     3.0379    0.6586
            6   C1c C     4.7414    0.6586
            7   C1y C     3.4621   -0.0793
            8   O1a O     4.3172   -0.0793
            9   C1b C     2.6103    0.9103
            10  C1y C     3.0379    0.1690
            11  C8y C     5.1586    0.9241
            12  C3b C     4.7621    0.1724
            13  O1a O     3.4621   -0.5724
            14  O2a O     2.2345    0.5897
            15  O1a O     2.6103   -0.0793
            16  C8x C     5.1345    1.4172
            17  C8x C     5.6000    0.7000
            18  N3a N     4.7828   -0.3207
            19  C1y C     1.8069    0.3379
            20  C8x C     5.5552    1.6828
            21  C8x C     6.0103    0.9586
            22  C1y C     1.8069   -0.1552
            23  O2x O     1.3793    0.5862
            24  C8x C     5.9897    1.4517
            25  C1y C     1.3793   -0.4034
            26  O1a O     2.2310   -0.4034
            27  C1x C     0.9517    0.3379
            28  C1y C     0.9517   -0.1552
            29  O1a O     1.3793   -0.8966
            30  O7a O     0.5241   -0.4034
            31  C7a C     0.0966   -0.1586
            32  C2b C    -0.3276   -0.4034
            33  O6a O     0.0966    0.3345
            34  C2b C    -0.7517   -0.1586
            35  C8y C    -1.1828   -0.4000
            36  C8x C    -1.1897    0.0897
            37  C8x C    -1.6035   -0.6552
            38  C8x C    -1.6207    0.3310
            39  C8x C    -2.0379   -0.4172
            40  C8y C    -2.0448    0.0759
            41  O2a O    -2.4759    0.3241
            42  C1y C    -2.9000    0.0759
            43  O2x O    -3.3310    0.3241
            44  C1y C    -2.9000   -0.4172
            45  C1y C    -3.7586    0.0759
            46  C1y C    -3.3310   -0.6655
            47  O1a O    -2.4759   -0.6655
            48  C1b C    -4.1828    0.3241
            49  C1y C    -3.7586   -0.4172
            50  O1a O    -3.3310   -1.1621
            51  O2a O    -4.5586    0.0000
            52  O1a O    -4.1828   -0.6655
            53  C1y C    -4.9828   -0.2483
            54  C1y C    -4.9828   -0.7414
            55  O2x O    -5.4207    0.0000
            56  C1y C    -5.4207   -0.9897
            57  O1a O    -4.5586   -0.9897
            58  C1x C    -5.8414   -0.2483
            59  C1y C    -5.8414   -0.7414
            60  O1a O    -5.4207   -1.4828
            61  O1a O    -6.2655   -0.9897
BOND        66
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1 #Down
            15   11  16 2
            16   11  17 1
            17   12  18 3
            18   19  14 1 #Up
            19   16  20 1
            20   17  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 2
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1
            27   25  28 1
            28   25  29 1 #Up
            29   28  30 1 #Down
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   32  34 2
            34   34  35 1
            35   35  36 2
            36   35  37 1
            37   36  38 1
            38   37  39 2
            39   38  40 2
            40   40  41 1
            41   42  41 1 #Up
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   44  46 1
            46   44  47 1 #Down
            47   45  48 1 #Up
            48   45  49 1
            49   46  50 1 #Up
            50   48  51 1
            51   49  52 1 #Down
            52   53  51 1 #Up
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 1 #Down
            57   55  58 1
            58   56  59 1
            59   56  60 1 #Up
            60   59  61 1 #Down
            61    7  10 1
            62   21  24 1
            63   27  28 1
            64   39  40 1
            65   46  49 1
            66   58  59 1
///
ENTRY       C08327                      Compound
NAME        Anthemis glycoside B
FORMULA     C34H41NO17
MASS        735.2374
REMARK
DBLINKS     CAS: 89354-49-4
            PubChem: 10525
            ChEBI: 2748
            KNApSAcK: C00001439
            NIKKAJI: J2.765.655B
ATOM        52
            1   C1y C     3.4310    0.6276
            2   O2x O     2.9276    0.9172
            3   O2a O     3.9207    0.9172
            4   C1y C     3.4310    0.0552
            5   C1y C     2.4379    0.6276
            6   C1c C     4.4172    0.6345
            7   C1y C     2.9276   -0.2310
            8   O1a O     3.9207   -0.2310
            9   C1b C     1.9414    0.9172
            10  C1y C     2.4379    0.0552
            11  C8y C     4.9103    0.9207
            12  C3b C     4.4138    0.0621
            13  O1a O     2.9276   -0.8069
            14  O2a O     1.5035    0.5414
            15  O1a O     1.9414   -0.2310
            16  C8x C     5.4035    0.6379
            17  C8x C     4.9034    1.4897
            18  N3a N     4.4103   -0.5069
            19  C1y C     1.0069    0.2517
            20  C8x C     5.8965    0.9241
            21  C8x C     5.3965    1.7793
            22  C1y C     1.0069   -0.3207
            23  O2x O     0.5103    0.5414
            24  C8x C     5.8931    1.4966
            25  C1y C     0.5103   -0.6069
            26  O1a O     1.5035   -0.6069
            27  C1x C     0.0138    0.2517
            28  C1y C     0.0138   -0.3207
            29  O1a O     0.5103   -1.1793
            30  O7a O    -0.4828   -0.6103
            31  C7a C    -0.9759   -0.3241
            32  C2b C    -1.4655   -0.6103
            33  O6a O    -0.9793    0.2483
            34  C2b C    -1.9621   -0.3241
            35  C8y C    -2.4586   -0.6069
            36  C8x C    -2.4724   -0.0345
            37  C8x C    -2.9517   -0.9000
            38  C8x C    -2.9690    0.2414
            39  C8x C    -3.4517   -0.6241
            40  C8y C    -3.4621   -0.0517
            41  O2a O    -3.9586    0.2345
            42  C1y C    -4.4552   -0.0517
            43  O2x O    -4.9517    0.2345
            44  C1y C    -4.4552   -0.6276
            45  C1y C    -5.4448   -0.0517
            46  C1y C    -4.9517   -0.9138
            47  O1a O    -3.9586   -0.9138
            48  C1y C    -5.4448   -0.6276
            49  C1b C    -5.9414    0.2345
            50  O1a O    -4.9517   -1.4862
            51  O1a O    -5.9414   -0.9138
            52  O1a O    -6.3793   -0.1379
BOND        56
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1 #Down
            15   11  16 2
            16   11  17 1
            17   12  18 3
            18   19  14 1 #Up
            19   16  20 1
            20   17  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 2
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1
            27   25  28 1
            28   25  29 1 #Up
            29   28  30 1 #Down
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   32  34 2
            34   34  35 1
            35   35  36 2
            36   35  37 1
            37   36  38 1
            38   37  39 2
            39   38  40 2
            40   40  41 1
            41   42  41 1 #Up
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   44  46 1
            46   44  47 1 #Down
            47   45  48 1
            48   45  49 1 #Up
            49   46  50 1 #Up
            50   48  51 1 #Down
            51   49  52 1
            52    7  10 1
            53   21  24 1
            54   27  28 1
            55   39  40 1
            56   46  48 1
///
ENTRY       C08328                      Compound
NAME        Cardiospermin
FORMULA     C11H17NO7
MASS        275.1005
REMARK
DBLINKS     CAS: 54525-10-9
            PubChem: 10526
            KNApSAcK: C00001440
            NIKKAJI: J1.361.288I
ATOM        19
            1   C1y C    -0.2414    0.3552
            2   O2x O    -0.9586    0.7483
            3   C1y C    -0.2310   -0.4690
            4   O2a O     0.4793    0.7759
            5   C1y C    -1.6690    0.3310
            6   C1y C    -0.9276   -0.8862
            7   O1a O     0.4793   -0.8690
            8   C1c C     1.2069    0.3586
            9   C1y C    -1.6483   -0.4897
            10  C1b C    -2.3897    0.7276
            11  O1a O    -0.9276   -1.7069
            12  C2c C     1.9276    0.7759
            13  C3b C     1.2000   -0.4793
            14  O1a O    -2.3586   -0.9069
            15  O1a O    -3.0897    0.3103
            16  C1b C     2.6517    0.3586
            17  C2a C     1.9207    1.6138
            18  N3a N     1.1966   -1.3172
            19  O1a O     3.3759    0.7759
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   12  17 2
            17   13  18 3
            18   16  19 1
            19    6   9 1
///
ENTRY       C08329                      Compound
NAME        Deidaclin
FORMULA     C12H17NO6
MASS        271.1056
REMARK
DBLINKS     CAS: 88824-26-4
            PubChem: 10527
            KNApSAcK: C00001441
            NIKKAJI: J766.984D
ATOM        19
            1   C1z C     1.2897    0.4138
            2   O2a O     0.5690    0.8276
            3   C1x C     1.9690   -0.0828
            4   C2x C     1.5517    1.2103
            5   C3b C     1.2862   -0.4241
            6   C1y C    -0.1517    0.4034
            7   C1x C     2.6517    0.4138
            8   C2x C     2.3897    1.2103
            9   N3a N     1.2828   -1.2621
            10  O2x O    -0.8724    0.8000
            11  C1y C    -0.1414   -0.4172
            12  C1y C    -1.5759    0.3759
            13  C1y C    -0.8414   -0.8379
            14  O1a O     0.5655   -0.8207
            15  C1y C    -1.5552   -0.4379
            16  C1b C    -2.3034    0.7793
            17  O1a O    -0.8414   -1.6552
            18  O1a O    -2.2724   -0.8586
            19  O1a O    -3.0000    0.3552
BOND        20
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 3
            9     6  10 1
            10    6  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   12  16 1 #Up
            16   13  17 1 #Up
            17   15  18 1 #Down
            18   16  19 1
            19    7   8 1
            20   13  15 1
///
ENTRY       C08330                      Compound
NAME        p-Glucosyloxymandelonitrile
FORMULA     C14H17NO7
MASS        311.1005
REMARK
DBLINKS     CAS: 22660-95-3
            PubChem: 10528
            KNApSAcK: C00001443
            NIKKAJI: J2.765.661G
ATOM        22
            1   C1y C    -0.8690    0.6103
            2   O2a O    -0.1448    1.0276
            3   O2x O    -1.5862    1.0103
            4   C1y C    -0.8586   -0.2103
            5   C8y C     0.5828    0.6069
            6   C1y C    -2.2966    0.5862
            7   C1y C    -1.5552   -0.6241
            8   O1a O    -0.1483   -0.6069
            9   C8x C     1.3069    1.0276
            10  C8x C     0.5828   -0.2276
            11  C1y C    -2.2724   -0.2310
            12  C1b C    -3.0172    0.9897
            13  O1a O    -1.5552   -1.4448
            14  C8x C     2.0276    0.6103
            15  C8x C     1.3103   -0.6448
            16  O1a O    -2.9862   -0.6448
            17  O1a O    -3.7172    0.5655
            18  C8y C     2.0310   -0.2276
            19  C1c C     2.7517   -0.6483
            20  C3b C     3.4724   -0.2310
            21  O1a O     2.7483   -1.4828
            22  N3a N     4.2000    0.1897
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 2
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1 #Either
            21   20  22 3
            22    7  11 1
            23   15  18 2
///
ENTRY       C08331                      Compound
NAME        Gynocardin;
            2-Cyclopentene-1-carbonitrile,
            1-(beta-D-glucopyranosyloxy)-4,5-dihydroxy-,(1alpha,4alpha,5beta)-
FORMULA     C12H17NO8
MASS        303.0954
REMARK
DBLINKS     CAS: 14332-17-3
            PubChem: 10529
            KNApSAcK: C00001444
            NIKKAJI: J16.181K
ATOM        21
            1   C1z C     1.0379    0.4586
            2   O2a O     0.3138    0.8724
            3   C1y C     1.7138   -0.0379
            4   C2x C     1.2966    1.2552
            5   C3b C     1.0310   -0.3793
            6   C1y C    -0.4069    0.4483
            7   C1y C     2.3966    0.4586
            8   O1a O     1.7069   -0.8759
            9   C2x C     2.1345    1.2552
            10  N3a N     1.0276   -1.2172
            11  O2x O    -1.1241    0.8414
            12  C1y C    -0.3966   -0.3724
            13  O1a O     3.1207    0.0379
            14  C1y C    -1.8310    0.4207
            15  C1y C    -1.0931   -0.7931
            16  O1a O     0.3138   -0.7759
            17  C1y C    -1.8103   -0.3931
            18  C1b C    -2.5552    0.8207
            19  O1a O    -1.0931   -1.6103
            20  O1a O    -2.5241   -0.8138
            21  O1a O    -3.2552    0.4000
BOND        22
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     6   2 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     5  10 3
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   12  16 1 #Down
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1 #Up
            19   17  20 1 #Down
            20   18  21 1
            21    7   9 1
            22   15  17 1
///
ENTRY       C08332                      Compound
NAME        Heterodendrin
FORMULA     C11H19NO6
MASS        261.1212
REMARK
DBLINKS     CAS: 66465-22-3
            PubChem: 10530
            KNApSAcK: C00001445
            NIKKAJI: J768.824E
ATOM        18
            1   C1y C    28.8224  -16.2679
            2   O2x O    27.6010  -15.6016
            3   C1y C    28.8398  -17.6647
            4   O2a O    30.0438  -15.5550
            5   C1y C    26.3970  -16.3089
            6   C1y C    27.6535  -18.3717
            7   O1a O    30.0379  -18.3426
            8   C1c C    31.2710  -16.2563
            9   C1y C    26.3738  -17.6998
            10  C1b C    25.1757  -15.6367
            11  O1a O    27.6535  -19.7626
            12  C1c C    32.4982  -15.5550
            13  C3b C    31.2652  -17.6764
            14  O1a O    25.2283  -18.4068
            15  O1a O    23.9892  -16.3439
            16  C1a C    33.7196  -16.2563
            17  C1a C    32.4924  -14.1348
            18  N3a N    31.3235  -19.0964
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 3
            18    6   9 1
///
ENTRY       C08333                      Compound
NAME        Linustatin
FORMULA     C16H27NO11
MASS        409.1584
REMARK
DBLINKS     CAS: 72229-40-4
            PubChem: 10531
            KNApSAcK: C00001447
            NIKKAJI: J412.305K
ATOM        28
            1   C1y C     0.4517    0.7241
            2   O2x O     1.1621    1.1379
            3   C1b C    -0.2655    1.1379
            4   C1y C     0.4517   -0.1034
            5   C1y C     1.8828    0.7241
            6   O2a O    -0.8966    0.6000
            7   C1y C     1.1621   -0.5172
            8   O1a O    -0.2655   -0.5172
            9   C1y C     1.8828   -0.1034
            10  O2a O     2.5966    1.1379
            11  C1y C    -1.6103    0.1828
            12  O1a O     1.1621   -1.3448
            13  O1a O     2.5966   -0.5172
            14  C1d C     3.3069    0.7276
            15  O2x O    -2.3345    0.5966
            16  C1y C    -1.6103   -0.6448
            17  C3b C     3.3000   -0.0966
            18  C1a C     4.0138    1.1414
            19  C1a C     3.3000    1.5552
            20  C1y C    -3.0448    0.1793
            21  C1y C    -2.3345   -1.0586
            22  O1a O    -0.9000   -1.0586
            23  N3a N     3.2966   -0.9207
            24  C1y C    -3.0448   -0.6448
            25  C1b C    -3.7621    0.5966
            26  O1a O    -2.3345   -1.8862
            27  O1a O    -3.7621   -1.0586
            28  O1a O    -4.3931    0.0586
BOND        29
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   14  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Down
            22   17  23 3
            23   20  24 1
            24   20  25 1 #Up
            25   21  26 1 #Up
            26   24  27 1 #Down
            27   25  28 1
            28    7   9 1
            29   21  24 1
///
ENTRY       C08334                      Compound
NAME        Lotaustralin
FORMULA     C11H19NO6
MASS        261.1212
REMARK
DBLINKS     CAS: 534-67-8
            PubChem: 10532
            KNApSAcK: C00001448
            NIKKAJI: J412.304B
ATOM        18
            1   C1y C    -0.0552    0.4862
            2   O2x O    -0.7724    0.8862
            3   C1y C    -0.0448   -0.3345
            4   O2a O     0.6655    0.9138
            5   C1y C    -1.4828    0.4621
            6   C1y C    -0.7414   -0.7517
            7   O1a O     0.6655   -0.7345
            8   C1d C     1.3931    0.4931
            9   C1y C    -1.4586   -0.3552
            10  C1b C    -2.2034    0.8655
            11  O1a O    -0.7414   -1.5690
            12  C1b C     2.1172    0.9138
            13  C3b C     1.3862   -0.3448
            14  C1a C     2.1069    0.0828
            15  O1a O    -2.1724   -0.7724
            16  O1a O    -2.9035    0.4414
            17  C1a C     2.8379    0.4931
            18  N3a N     1.3828   -1.1828
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1 #Down
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   10  16 1
            16   12  17 1
            17   13  18 3
            18    6   9 1
///
ENTRY       C08335                      Compound
NAME        Lucumin;
            Benzeneacetonitrile,alpha-((6-O-beta-D-xylopyranosyl-beta-D-
            glucopyranosyl)oxy)-,(R)-
FORMULA     C19H25NO10
MASS        427.1478
REMARK
DBLINKS     CAS: 1392-28-5
            PubChem: 10533
            ChEBI: 6559
            KNApSAcK: C00001449
            NIKKAJI: J14.192E
ATOM        30
            1   C1y C     0.9103    0.5138
            2   O2x O     0.1897    0.9276
            3   O2a O     1.6241    0.9276
            4   C1y C     0.9103   -0.3138
            5   C1y C    -0.5207    0.5138
            6   C1c C     2.3345    0.5172
            7   C1y C     0.1897   -0.7276
            8   O1a O     1.6241   -0.7276
            9   C1y C    -0.5207   -0.3138
            10  C1b C    -1.2379    0.9276
            11  C8y C     3.0310    0.9517
            12  C3b C     2.3655   -0.3103
            13  O1a O     0.1897   -1.5552
            14  O1a O    -1.2379   -0.7276
            15  O2a O    -1.8690    0.3897
            16  C8x C     2.9966    1.7793
            17  C8x C     3.7586    0.5724
            18  N3a N     2.3931   -1.1345
            19  C1y C    -2.5828   -0.0276
            20  C8x C     3.6931    2.2207
            21  C8x C     4.4552    1.0138
            22  C1y C    -2.5828   -0.8552
            23  O2x O    -3.3069    0.3862
            24  C8x C     4.4241    1.8345
            25  C1y C    -3.3069   -1.2690
            26  O1a O    -1.8724   -1.2690
            27  C1x C    -4.0172   -0.0310
            28  C1y C    -4.0172   -0.8552
            29  O1a O    -3.3069   -2.0966
            30  O1a O    -4.7345   -1.2690
BOND        32
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 3
            18   19  15 1 #Up
            19   16  20 1
            20   17  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 2
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1
            27   25  28 1
            28   25  29 1 #Up
            29   28  30 1 #Down
            30    7   9 1
            31   21  24 1
            32   27  28 1
///
ENTRY       C08336                      Compound
NAME        Neolinustatin
FORMULA     C17H29NO11
MASS        423.1741
REMARK
DBLINKS     CAS: 72229-42-6
            PubChem: 10534
            KNApSAcK: C00001450
            NIKKAJI: J412.306I
ATOM        29
            1   C1y C     1.6965    0.7414
            2   O2x O     0.9724    1.1552
            3   C1y C     1.6965   -0.0862
            4   O2a O     2.4103    1.1552
            5   C1y C     0.2655    0.7414
            6   C1y C     0.9724   -0.5000
            7   O1a O     2.4103   -0.5000
            8   C1d C     3.1172    0.7414
            9   C1b C    -0.4552    1.1552
            10  C1y C     0.2655   -0.0862
            11  O1a O     0.9724   -1.3276
            12  C1b C     3.8310    1.1552
            13  C3b C     3.1103   -0.0828
            14  C1a C     3.8241    0.3276
            15  O2a O    -1.0828    0.6172
            16  O1a O    -0.4552   -0.5000
            17  C1a C     4.5448    0.7414
            18  N3a N     3.1103   -0.9069
            19  C1y C    -1.7966    0.2000
            20  O2x O    -2.5241    0.6138
            21  C1y C    -1.7966   -0.6276
            22  C1y C    -3.2345    0.1966
            23  C1y C    -2.5241   -1.0414
            24  O1a O    -1.0897   -1.0414
            25  C1y C    -3.2345   -0.6276
            26  C1b C    -3.9483    0.6138
            27  O1a O    -2.5241   -1.8690
            28  O1a O    -3.9483   -1.0414
            29  O1a O    -4.5828    0.0759
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Up
            9     5  10 1
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1 #Down
            13    8  14 1 #Up
            14    9  15 1
            15   10  16 1 #Down
            16   12  17 1
            17   13  18 3
            18   19  15 1 #Up
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1 #Up
            27   25  28 1 #Down
            28   26  29 1
            29    6  10 1
            30   23  25 1
///
ENTRY       C08337                      Compound
NAME        Proacaciberin
FORMULA     C16H25NO10
MASS        391.1478
REMARK
DBLINKS     CAS: 79197-21-0
            PubChem: 10535
            KNApSAcK: C00001451
            NIKKAJI: J56.251C
ATOM        27
            1   C1y C     1.3759    0.7000
            2   O2x O     0.6552    1.1138
            3   C1y C     1.3759   -0.1276
            4   O2a O     2.0931    1.1069
            5   C1y C    -0.0552    0.7000
            6   C1y C     0.6552   -0.5414
            7   O1a O     2.0897   -0.5414
            8   C1c C     2.8207    0.7207
            9   C1y C    -0.0552   -0.1276
            10  C1b C    -0.7724    1.1138
            11  O1a O     0.6552   -1.3690
            12  C2c C     3.5138    1.1552
            13  C3b C     2.8138   -0.1034
            14  O1a O    -0.7724   -0.5414
            15  O2a O    -1.4034    0.5759
            16  C1a C     4.2276    0.7379
            17  C2a C     3.5103    1.9793
            18  N3a N     2.8103   -0.9310
            19  C1y C    -2.1172    0.1586
            20  C1y C    -2.1172   -0.6690
            21  O2x O    -2.8414    0.5724
            22  C1y C    -2.8414   -1.0828
            23  O1a O    -1.4069   -1.0828
            24  C1x C    -3.5517    0.1552
            25  C1y C    -3.5517   -0.6690
            26  O1a O    -2.8414   -1.9103
            27  O1a O    -4.2690   -1.0828
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   12  17 2
            17   13  18 3
            18   19  15 1 #Up
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   25  27 1 #Up
            27    6   9 1
            28   24  25 1
///
ENTRY       C08338                      Compound
NAME        Proacacipetalin
FORMULA     C11H17NO6
MASS        259.1056
REMARK
DBLINKS     CAS: 66871-89-4
            PubChem: 10536
            KNApSAcK: C00001452
            NIKKAJI: J2.582.434B
ATOM        18
            1   C1y C    -0.0517    0.3966
            2   O2x O    -0.7724    0.7897
            3   C1y C    -0.0414   -0.4276
            4   O2a O     0.6690    0.8172
            5   C1y C    -1.4828    0.3724
            6   C1y C    -0.7414   -0.8448
            7   O1a O     0.6655   -0.8276
            8   C1c C     1.3931    0.4034
            9   C1y C    -1.4552   -0.4483
            10  C1b C    -2.2034    0.7690
            11  O1a O    -0.7414   -1.6655
            12  C2c C     2.1172    0.8172
            13  C3b C     1.3897   -0.4345
            14  O1a O    -2.1724   -0.8655
            15  O1a O    -2.9035    0.3517
            16  C1a C     2.8379    0.4034
            17  C2a C     2.1138    1.6552
            18  N3a N     1.3828   -1.2724
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   12  17 2
            17   13  18 3
            18    6   9 1
///
ENTRY       C08339                      Compound
NAME        Proteacin
FORMULA     C20H27NO12
MASS        473.1533
REMARK
DBLINKS     CAS: 22660-96-4
            PubChem: 10537
            KNApSAcK: C00001453
            NIKKAJI: J1.361.290K
ATOM        33
            1   C1y C     2.4759   -0.1483
            2   O2a O     1.7552    0.2690
            3   O2x O     2.4724   -0.9828
            4   C1y C     3.2000    0.2621
            5   C1c C     1.0379   -0.1483
            6   C1y C     3.1931   -1.4034
            7   C1y C     3.9207   -0.1552
            8   O1a O     3.2034    1.0862
            9   C8y C     0.3207    0.2655
            10  C3b C     1.0345   -0.9828
            11  C1y C     3.9172   -0.9897
            12  C1b C     3.1897   -2.2276
            13  O1a O     4.6379    0.2552
            14  C8x C    -0.4034   -0.1483
            15  C8x C     0.3276    1.0966
            16  N3a N     1.0310   -1.8172
            17  O1a O     4.6310   -1.4034
            18  O1a O     3.9034   -2.6448
            19  C8x C    -1.1241    0.2724
            20  C8x C    -0.3931    1.5172
            21  C8y C    -1.1207    1.1035
            22  O2a O    -1.8345    1.5207
            23  C1y C    -2.5552    1.1000
            24  O2x O    -3.2724    1.4931
            25  C1y C    -2.5448    0.2793
            26  C1y C    -3.9759    1.0759
            27  C1y C    -3.2414   -0.1345
            28  O1a O    -1.8379   -0.1172
            29  C1y C    -3.9552    0.2586
            30  C1b C    -4.6931    1.4724
            31  O1a O    -3.2414   -0.9483
            32  O1a O    -4.6621   -0.1552
            33  O1a O    -5.3897    1.0552
BOND        35
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 2
            14    9  15 1
            15   10  16 3
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   15  20 2
            20   19  21 2
            21   21  22 1
            22   23  22 1 #Up
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1 #Down
            28   26  29 1
            29   26  30 1 #Up
            30   27  31 1 #Up
            31   29  32 1 #Down
            32   30  33 1
            33    7  11 1
            34   20  21 1
            35   27  29 1
///
ENTRY       C08340                      Compound
NAME        Sarmentosin;
            2-Butenenitrile,4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)-,
            (E)-
FORMULA     C11H17NO7
MASS        275.1005
REMARK
DBLINKS     CAS: 71933-54-5
            PubChem: 10538
            KNApSAcK: C00001455
            NIKKAJI: J589.931A
ATOM        19
            1   C1y C    -0.4793    0.4138
            2   O2x O    -1.1966    0.8276
            3   C1y C    -0.4828   -0.4138
            4   O2a O     0.2345    0.8241
            5   C1y C    -1.9172    0.4172
            6   C1y C    -1.2000   -0.8310
            7   O1a O     0.2276   -0.8345
            8   C1b C     0.9448    0.4138
            9   C1y C    -1.9172   -0.4172
            10  C1b C    -2.6379    0.8345
            11  O1a O    -1.2138   -1.6586
            12  C2b C     1.6586    0.8241
            13  O1a O    -2.6414   -0.8241
            14  O1a O    -3.3586    0.4172
            15  C2c C     2.3690    0.4138
            16  C3b C     2.3655   -0.4103
            17  C1b C     3.0828    0.8241
            18  N3a N     2.3621   -1.2379
            19  O1a O     3.7966    0.4138
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 2
            15   15  16 1
            16   15  17 1
            17   16  18 3
            18   17  19 1
            19    6   9 1
///
ENTRY       C08341                      Compound
NAME        Sarmentosin epoxide
FORMULA     C11H17NO8
MASS        291.0954
DBLINKS     CAS: 81907-02-0
            PubChem: 10539
            KNApSAcK: C00001456
            NIKKAJI: J2.765.666H
ATOM        20
            1   C1z C     2.3655    0.6966
            2   C1y C     1.5345    0.6966
            3   O2x O     1.9448    1.4207
            4   C3b C     2.3586   -0.1448
            5   C1b C     3.0862    0.2724
            6   C1b C     0.8103    0.2793
            7   N3a N     2.3552   -0.9828
            8   O1a O     3.8103    0.6897
            9   O2a O     0.0862    0.6966
            10  C1y C    -0.6414    0.2862
            11  O2x O    -1.3621    0.6793
            12  C1y C    -0.6310   -0.5379
            13  C1y C    -2.0655    0.2621
            14  C1y C    -1.3241   -0.9586
            15  O1a O     0.0828   -0.9379
            16  C1y C    -2.0448   -0.5586
            17  C1b C    -2.7931    0.6586
            18  O1a O    -1.3241   -1.7759
            19  O1a O    -2.7621   -0.9793
            20  O1a O    -3.4862    0.2414
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Either
            5     2   6 1 #Either
            6     4   7 3
            7     5   8 1
            8     6   9 1
            9    10   9 1 #Up
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 1 #Up
            18   16  19 1 #Down
            19   17  20 1
            20    2   3 1
            21   14  16 1
///
ENTRY       C08342                      Compound
NAME        Triglochinin;
            2-Hexenedioic acid,4-(cyano(beta-D-glucopyranosyloxy)methylene)-,
            (E,Z)-
FORMULA     C14H17NO10
MASS        359.0852
REMARK
DBLINKS     CAS: 28876-11-1
            PubChem: 10540
            KNApSAcK: C00001457
            NIKKAJI: J17.361D
ATOM        25
            1   C1y C    -0.7345   -0.1379
            2   O2a O    -0.0172    0.2759
            3   O2x O    -1.4483    0.2793
            4   C1y C    -0.7345   -0.9655
            5   C2c C     0.6966   -0.1379
            6   C1y C    -2.1724   -0.1345
            7   C1y C    -1.4552   -1.3828
            8   O1a O    -0.0241   -1.3862
            9   C2c C     1.4034    0.2862
            10  C3b C     0.7069   -0.9690
            11  C1y C    -2.1690   -0.9655
            12  C1b C    -2.8931    0.2828
            13  O1a O    -1.4655   -2.2069
            14  C2b C     2.1310   -0.1138
            15  C1b C     1.3897    1.1138
            16  N3a N     0.7172   -1.7966
            17  O1a O    -2.8966   -1.3759
            18  O1a O    -3.6103   -0.1310
            19  C2b C     2.8345    0.3069
            20  C6a C     0.6690    1.5138
            21  C6a C     2.8241    1.1345
            22  O6a O     0.6552    2.3379
            23  O6a O    -0.0379    1.0862
            24  O6a O     3.5310    1.5552
            25  O6a O     2.1034    1.5345
BOND        25
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1
            15   10  16 3
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 2
            19   15  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   21  25 2
            25    7  11 1
///
ENTRY       C08344                      Compound
NAME        Volkenin
FORMULA     C12H17NO7
MASS        287.1005
REMARK
DBLINKS     CAS: 66575-40-4
            PubChem: 10541
            KNApSAcK: C00001459
            NIKKAJI: J976.270A
ATOM        20
            1   C1z C     1.1207    0.4138
            2   O2a O     0.4000    0.8276
            3   C2x C     1.3828    1.2103
            4   C1x C     1.8000   -0.0828
            5   C3b C     1.1172   -0.4241
            6   C1y C    -0.3207    0.4069
            7   C2x C     2.2207    1.2103
            8   C1y C     2.4828    0.4138
            9   N3a N     1.1138   -1.2586
            10  O2x O    -1.0414    0.8000
            11  C1y C    -0.3103   -0.4172
            12  O1a O     3.2034   -0.0069
            13  C1y C    -1.7448    0.3759
            14  C1y C    -1.0103   -0.8345
            15  O1a O     0.3966   -0.8172
            16  C1y C    -1.7241   -0.4379
            17  C1b C    -2.4724    0.7793
            18  O1a O    -1.0103   -1.6552
            19  O1a O    -2.4414   -0.8552
            20  O1a O    -3.1690    0.3552
BOND        21
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     6   2 1 #Up
            6     3   7 2
            7     4   8 1
            8     5   9 3
            9     6  10 1
            10    6  11 1
            11    8  12 1 #Down
            12   10  13 1
            13   11  14 1
            14   11  15 1 #Down
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 1 #Up
            18   16  19 1 #Down
            19   17  20 1
            20    7   8 1
            21   14  16 1
///
ENTRY       C08345                      Compound
NAME        Zierin;
            Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-3-hydroxy-,
            (S)
FORMULA     C14H17NO7
MASS        311.1005
REMARK
DBLINKS     CAS: 645-02-3
            PubChem: 10542
            KNApSAcK: C00001460
            NIKKAJI: J16.158F
ATOM        22
            1   C1y C    -0.7034    0.1724
            2   O2a O     0.0207    0.5966
            3   O2x O    -1.4207    0.5655
            4   C1y C    -0.6931   -0.6517
            5   C1c C     0.7448    0.1759
            6   C1y C    -2.1276    0.1483
            7   C1y C    -1.3897   -1.0724
            8   O1a O     0.0172   -1.0483
            9   C8y C     1.4655    0.5966
            10  C3b C     0.7414   -0.6621
            11  C1y C    -2.1069   -0.6724
            12  C1b C    -2.8552    0.5448
            13  O1a O    -1.3897   -1.8862
            14  C8x C     2.1931    0.1759
            15  C8x C     1.4690    1.4345
            16  N3a N     0.7379   -1.5000
            17  O1a O    -2.8207   -1.0931
            18  O1a O    -3.5483    0.1276
            19  C8y C     2.9138    0.5966
            20  C8x C     2.1931    1.8483
            21  C8x C     2.9138    1.4310
            22  O1a O     3.6379    0.1759
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 2
            14    9  15 1
            15   10  16 3
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   15  20 2
            20   19  21 2
            21   19  22 1
            22    7  11 1
            23   20  21 1
///
ENTRY       C08346                      Compound
NAME        beta-D-Apiose
FORMULA     C5H10O5
MASS        150.0528
DBLINKS     CAS: 639-97-4
            PubChem: 10543
            ChEBI: 27672
            KNApSAcK: C00001112
            NIKKAJI: J17.019D
ATOM        10
            1   C1z C    -0.2483   -0.2931
            2   C1y C     0.5793   -0.2931
            3   C1x C    -0.5034    0.4931
            4   C1b C    -1.0552    0.0862
            5   O1a O    -0.7310   -0.9586
            6   C1y C     0.8345    0.4931
            7   O1a O     1.0621   -0.9586
            8   O2x O     0.1655    0.9793
            9   O1a O    -1.7207   -0.2931
            10  O1a O     1.6207    0.7448
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Up
            10    6   8 1
///
ENTRY       C08347                      Compound
NAME        2-Deoxy-alpha-D-ribopyranose
FORMULA     C5H10O4
MASS        134.0579
DBLINKS     CAS: 36792-85-5
            PubChem: 10544
            ChEBI: 27806
            KNApSAcK: C00001115
            NIKKAJI: J6.332K
ATOM        9
            1   C1y C     0.0000   -0.6448
            2   C1y C    -0.7207   -0.2310
            3   C1x C     0.7172   -0.2310
            4   O1a O     0.0000   -1.4690
            5   C1x C    -0.7207    0.5966
            6   O1a O    -1.4345   -0.6448
            7   C1y C     0.7172    0.5966
            8   O2x O     0.0000    1.0138
            9   O1a O     1.4345    1.0138
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     5   8 1
            8     7   9 1 #Down
            9     7   8 1
///
ENTRY       C08348                      Compound
NAME        Galacturonic acid
FORMULA     C6H10O7
MASS        194.0427
DBLINKS     CAS: 14982-50-4
            PubChem: 10545
            ChEBI: 33830
            PDB-CCD: GTR
            NIKKAJI: J252.944K
ATOM        13
            1   C1y C    -0.4414    0.3828
            2   C1y C    -0.4414   -0.4483
            3   O2x O     0.2793    0.7966
            4   C6a C    -1.1621    0.8000
            5   C1y C     0.2793   -0.8586
            6   O1a O    -1.1552   -0.8621
            7   C1y C     0.9931    0.3828
            8   O6a O    -1.8759    0.3862
            9   O6a O    -1.1586    1.6241
            10  C1y C     0.9931   -0.4483
            11  O1a O     0.2793   -1.6862
            12  O1a O     1.7103    0.7931
            13  O1a O     1.7069   -0.8621
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Down
            13    7  10 1
///
ENTRY       C08349                      Compound
NAME        beta-D-Glucosamine
FORMULA     C6H13NO5
MASS        179.0794
DBLINKS     CAS: 14257-69-3
            PubChem: 10546
            ChEBI: 28393
            KNApSAcK: C00001121
            PDB-CCD: GCS
            NIKKAJI: J419.923E
ATOM        12
            1   C1y C    21.0018  -13.5468
            2   C1y C    21.0018  -14.9498
            3   O2x O    22.2127  -12.8422
            4   C1b C    19.7908  -12.8422
            5   C1y C    22.2127  -15.6426
            6   O1a O    19.7908  -15.6426
            7   C1y C    23.4238  -13.5468
            8   O1a O    18.5739  -13.5468
            9   C1y C    23.4238  -14.9498
            10  O1a O    22.2127  -17.0458
            11  O1a O    24.6347  -12.8422
            12  N1a N    24.6347  -15.6426
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1
///
ENTRY       C08350                      Compound
NAME        beta-D-Glucopyranuronic acid;
            beta-D-Glucuronic acid
FORMULA     C6H10O7
MASS        194.0427
DBLINKS     PubChem: 10547
            ChEBI: 28860
            KNApSAcK: C00001123
            NIKKAJI: J283.110D
ATOM        13
            1   C1y C    25.0844  -18.3234
            2   C1y C    25.0844  -19.7213
            3   O2x O    26.2960  -17.6244
            4   C6a C    23.8729  -17.6244
            5   C1y C    26.2960  -20.4262
            6   O1a O    23.8729  -20.4262
            7   C1y C    27.5075  -18.3234
            8   O6a O    22.6555  -18.3176
            9   O6a O    23.8729  -16.2207
            10  C1y C    27.5075  -19.7213
            11  O1a O    26.2960  -21.8242
            12  O1a O    28.7190  -17.6244
            13  O1a O    28.7190  -20.4262
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Down
            13    7  10 1
///
ENTRY       C08351                      Compound
NAME        beta-D-Hamamelopyranose;
            Hamamelose
FORMULA     C6H12O6
MASS        180.0634
DBLINKS     CAS: 4573-78-8
            PubChem: 10548
            ChEBI: 28994
            KNApSAcK: C00001124
            NIKKAJI: J12.737J
ATOM        12
            1   C1z C     0.2655   -0.1759
            2   C1y C    -0.4310   -0.5828
            3   C1y C     0.2655    0.6276
            4   C1b C     1.0793    0.3103
            5   O1a O     0.9655   -0.5828
            6   C1y C    -1.1310   -0.1759
            7   O1a O    -0.4310   -1.3931
            8   O2x O    -0.4310    1.0345
            9   O1a O     0.9655    1.0345
            10  O1a O     1.8552   -0.1379
            11  C1x C    -1.1310    0.6276
            12  O1a O    -1.8345   -0.5828
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    8  11 1
///
ENTRY       C08352                      Compound
NAME        alpha-D-Quinovopyranose;
            Quinovose
FORMULA     C6H12O5
MASS        164.0685
DBLINKS     CAS: 7658-08-4
            PubChem: 10549
            ChEBI: 42606
            KNApSAcK: C00001128
            PDB-CCD: G6D
            NIKKAJI: J14.906C
ATOM        11
            1   C1y C     0.0000   -0.6759
            2   C1y C    -0.7172   -0.2655
            3   C1y C     0.7172   -0.2655
            4   O1a O     0.0034   -1.5035
            5   C1y C    -0.7172    0.5655
            6   O1a O    -1.4310   -0.6793
            7   C1y C     0.7172    0.5655
            8   O1a O     1.4310   -0.6793
            9   O2x O     0.0000    0.9793
            10  C1a C    -1.4379    0.9828
            11  O1a O     1.4345    0.9759
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    7   9 1
///
ENTRY       C08353                      Compound
NAME        beta-D-Ribopyranose;
            Ribose
FORMULA     C5H10O5
MASS        150.0528
REACTION    R08247
ENZYME      5.-.-.-
DBLINKS     CAS: 7296-60-8
            PubChem: 10550
            ChEBI: 27476
            PDB-CCD: RIP
            NIKKAJI: J60.867J
ATOM        10
            1   C1y C    -0.1414   -0.5793
            2   C1y C     0.5724   -0.1655
            3   C1y C    -0.8621   -0.1655
            4   O1a O    -0.1414   -1.4103
            5   C1y C     0.5724    0.6621
            6   O1a O     1.2931   -0.5793
            7   C1x C    -0.8621    0.6621
            8   O1a O    -1.5828   -0.5793
            9   O2x O    -0.1414    1.0793
            10  O1a O     1.2931    1.0793
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7   9 1
///
ENTRY       C08354                      Compound
NAME        alpha-D-Ribulose
FORMULA     C5H10O5
MASS        150.0528
DBLINKS     CAS: 131064-69-2
            PubChem: 10551
            ChEBI: 28552
            KNApSAcK: C00001131
            NIKKAJI: J1.057.977E
ATOM        10
            1   C1z C     0.2138    0.3897
            2   C1y C    -0.0448   -0.4103
            3   O2x O    -0.4690    0.8862
            4   C1b C     0.8414    0.8621
            5   O1a O     0.9586   -0.0034
            6   C1y C    -0.8931   -0.4103
            7   O1a O     0.4483   -1.0897
            8   C1x C    -1.1517    0.3897
            9   O1a O     1.4828    0.4793
            10  O1a O    -1.3828   -1.0897
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     6  10 1 #Down
            10    6   8 1
///
ENTRY       C08355                      Compound
NAME        beta-D-Sedoheptulopyranose;
            beta-D-Sedoheptulose
FORMULA     C7H14O7
MASS        210.074
DBLINKS     CAS: 3019-74-7
            PubChem: 10552
            ChEBI: 27520
            NIKKAJI: J14.590D
ATOM        14
            1   C1z C     0.5966    0.4690
            2   O2x O    -0.1069    0.8793
            3   C1y C     0.5966   -0.3448
            4   C1b C     1.3069    0.8759
            5   O1a O     1.4138    0.0138
            6   C1y C    -0.8138    0.4690
            7   C1y C    -0.1069   -0.7552
            8   O1a O     1.3069   -0.7552
            9   O1a O     2.0138    0.4690
            10  C1y C    -0.8138   -0.3448
            11  C1b C    -1.5241    0.8793
            12  O1a O    -0.1069   -1.5724
            13  O1a O    -1.5241   -0.7552
            14  O1a O    -2.2310    0.4724
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1 #Down
            12   10  13 1 #Down
            13   11  14 1
            14    7  10 1
///
ENTRY       C08356                      Compound
NAME        alpha-L-Sorbopyranose
FORMULA     C6H12O6
MASS        180.0634
DBLINKS     CAS: 470-15-5
            PubChem: 10553
            ChEBI: 10295
            NIKKAJI: J4.280C
ATOM        12
            1   C1z C     0.2828    0.5828
            2   C1y C     0.2828   -0.2345
            3   O2x O    -0.4207    0.9897
            4   C1b C     0.9897    0.9897
            5   O1a O     1.1035    0.1241
            6   C1y C    -0.4207   -0.6414
            7   O1a O     0.9897   -0.6414
            8   C1x C    -1.1276    0.5828
            9   O1a O     1.7000    0.5828
            10  C1y C    -1.1276   -0.2345
            11  O1a O    -0.4172   -1.4586
            12  O1a O    -1.8379   -0.6414
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Down
            11   10  12 1 #Up
            12    8  10 1
///
ENTRY       C08357                      Compound
NAME        Estradiol-17beta 3-sulfate
FORMULA     C18H24O5S
MASS        352.1344
REMARK
REACTION    R00535
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      2.8.2.15
DBLINKS     PubChem: 10554
            ChEBI: 4866
            LIPIDMAPS: LMST05020005
            3DMET: B02168
            NIKKAJI: J464.382H
ATOM        24
            1   C1y C    31.4576  -17.2962
            2   C1y C    30.2825  -16.6005
            3   C1y C    32.6387  -16.6179
            4   C1x C    31.4576  -18.6585
            5   C8y C    29.0956  -17.2845
            6   C1x C    30.2942  -15.2441
            7   C1z C    32.6445  -15.2615
            8   C1x C    34.9831  -16.5771
            9   C1x C    30.2708  -19.3308
            10  C8y C    29.0898  -18.6468
            11  C8x C    27.9147  -16.6005
            12  C1x C    31.4810  -14.5716
            13  C1y C    33.8313  -14.5950
            14  C1a C    32.6387  -13.8994
            15  C1x C    35.0007  -15.2907
            16  C8x C    27.9147  -19.3250
            17  C8x C    26.7395  -17.2845
            18  O1a O    33.8256  -13.2269
            19  C8y C    26.7336  -18.6468
            20  O2a O    25.5467  -19.3250
            21  S4a S    24.1435  -19.3191
            22  O1d O    24.1318  -17.9159
            23  O1d O    24.1318  -20.7163
            24  O1d O    22.7405  -19.3191
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1 #Up
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   21  24 2
            24    7  12 1
            25    9  10 1
            26   13  15 1
            27   17  19 1
///
ENTRY       C08358                      Compound
NAME        2-Methoxyestrone 3-sulfate
FORMULA     C19H24O6S
MASS        380.1294
REMARK
REACTION    R00536
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      2.8.2.15
DBLINKS     PubChem: 10555
            LIPIDMAPS: LMST05020006
            3DMET: B02169
            NIKKAJI: J2.765.944F
ATOM        26
            1   C1y C    32.6683  -16.6473
            2   C1y C    31.4874  -17.3255
            3   C1z C    32.6742  -15.2910
            4   C1x C    35.0127  -16.6707
            5   C1y C    30.3123  -16.6239
            6   C1x C    31.4874  -18.6818
            7   C1x C    31.5108  -14.6011
            8   C5x C    33.8610  -14.6245
            9   C1a C    32.6683  -13.9230
            10  C1x C    35.0302  -15.3144
            11  C8y C    29.1256  -17.3138
            12  C1x C    30.3240  -15.2676
            13  C1x C    30.3006  -19.3600
            14  O5x O    33.8551  -13.2565
            15  C8y C    29.1196  -18.6701
            16  C8x C    27.9445  -16.6239
            17  C8x C    27.9445  -19.3483
            18  C8y C    26.7694  -17.3138
            19  C8y C    26.7637  -18.6701
            20  O2a O    25.5535  -16.6122
            21  O2a O    25.5769  -19.3483
            22  C1a C    25.5535  -15.2150
            23  S4a S    24.1678  -19.3425
            24  O1d O    24.1620  -17.9452
            25  O1d O    24.1620  -20.7397
            26  O1d O    22.7706  -19.3425
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24   23  25 2
            25   23  26 2
            26    7  12 1
            27    8  10 1
            28   13  15 1
            29   18  19 1
///
ENTRY       C08359                      Compound
NAME        2-Methoxyestradiol-17beta 3-sulfate
FORMULA     C19H26O6S
MASS        382.145
REMARK
REACTION    R00537
PATHWAY     ko00140  Steroid hormone biosynthesis
ENZYME      2.8.2.15
DBLINKS     PubChem: 10556
            LIPIDMAPS: LMST05020007
            3DMET: B02170
            NIKKAJI: J2.765.948I
ATOM        26
            1   C1y C    32.6683  -16.6473
            2   C1y C    31.4874  -17.3255
            3   C1z C    32.6742  -15.2910
            4   C1x C    35.0127  -16.6707
            5   C1y C    30.3123  -16.6239
            6   C1x C    31.4874  -18.6818
            7   C1x C    31.5108  -14.6011
            8   C1y C    33.8610  -14.6245
            9   C1a C    32.6683  -13.9230
            10  C1x C    35.0302  -15.3144
            11  C8y C    29.1256  -17.3138
            12  C1x C    30.3240  -15.2676
            13  C1x C    30.3006  -19.3600
            14  O1a O    33.8551  -13.2565
            15  C8y C    29.1196  -18.6701
            16  C8x C    27.9445  -16.6239
            17  C8x C    27.9445  -19.3483
            18  C8y C    26.7694  -17.3138
            19  C8y C    26.7637  -18.6701
            20  O2a O    25.5535  -16.6122
            21  O2a O    25.5769  -19.3483
            22  C1a C    25.5535  -15.2150
            23  S4a S    24.1678  -19.3425
            24  O1d O    24.1620  -17.9452
            25  O1d O    24.1620  -20.7397
            26  O1d O    22.7706  -19.3425
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24   23  25 2
            25   23  26 2
            26    7  12 1
            27    8  10 1
            28   13  15 1
            29   18  19 1
///
ENTRY       C08362                      Compound
NAME        (9Z)-Hexadecenoic acid;
            Palmitoleic acid;
            cis-9-Hexadecenoic acid
FORMULA     C16H30O2
MASS        254.2246
REMARK
REACTION    R08162
PATHWAY     ko00061  Fatty acid biosynthesis
ENZYME      3.1.2.14        3.1.2.-
DBLINKS     CAS: 373-49-9
            PubChem: 10558
            ChEBI: 28716
            LIPIDMAPS: LMFA01030056
            LipidBank: DFA0095
            KNApSAcK: C00001234 C00029354
            PDB-CCD: PAM
            3DMET: B02171
            NIKKAJI: J12.503B
ATOM        18
            1   C1b C    -1.1897   -0.2759
            2   C1b C    -0.4724    0.1379
            3   C1b C    -1.9103    0.1379
            4   C1b C     0.2483   -0.2759
            5   C1b C    -2.6276   -0.2759
            6   C2b C     0.9655    0.1379
            7   C1b C    -3.3414    0.1379
            8   C2b C     1.7655    0.1379
            9   C1b C    -4.0621   -0.2759
            10  C1b C     2.4862   -0.2759
            11  C6a C    -4.7793    0.1379
            12  C1b C     3.2034    0.1379
            13  O6a O    -5.4966   -0.2759
            14  O6a O    -4.7793    0.9690
            15  C1b C     3.9172   -0.2759
            16  C1b C     4.6379    0.1379
            17  C1b C     5.3552   -0.2759
            18  C1a C     6.0759    0.1379
BOND        17
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
///
ENTRY       C08363                      Compound
NAME        (6Z)-Octadecenoic acid;
            Petroselinic acid;
            cis-6-Octadecenoic acid
FORMULA     C18H34O2
MASS        282.2559
REMARK
DBLINKS     CAS: 593-39-5
            PubChem: 10559
            ChEBI: 28194
            LIPIDMAPS: LMFA01030066
            LipidBank: DFA0105
            KNApSAcK: C00001235
            3DMET: B02172
            NIKKAJI: J13.804E
ATOM        20
            1   C2b C    -0.9724   -0.2310
            2   C1b C    -0.3034    0.1517
            3   C2b C    -1.8828   -0.2310
            4   C1b C     0.3655   -0.2310
            5   C1b C    -2.5517    0.1517
            6   C1b C     1.0310    0.1517
            7   C1b C    -3.2207   -0.2310
            8   C1b C     1.7000   -0.2310
            9   C1b C    -3.8897    0.1517
            10  C1b C     2.3690    0.1517
            11  C1b C    -4.5586   -0.2310
            12  C1b C     3.0379   -0.2310
            13  C6a C    -5.2276    0.1517
            14  C1b C     3.7103    0.1517
            15  O6a O    -5.8931   -0.2310
            16  O6a O    -5.2276    0.9241
            17  C1b C     4.3759   -0.2310
            18  C1b C     5.0448    0.1517
            19  C1b C     5.7138   -0.2310
            20  C1a C     6.3828    0.1517
BOND        19
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C08364                      Compound
NAME        Punicic acid;
            cis-9,trans-11,cis-13-Octadecatrienoic acid;
            Trichosanic acid
FORMULA     C18H30O2
MASS        278.2246
DBLINKS     CAS: 544-72-9
            PubChem: 10560
            ChEBI: 8638
            LipidBank: DFA0185
            KNApSAcK: C00001236
            NIKKAJI: J13.207A
ATOM        20
            1   C1b C    -1.1483    0.1552
            2   C1b C    -0.4759   -0.2379
            3   C1b C    -1.8172   -0.2379
            4   C2b C     0.1931    0.1552
            5   C1b C    -2.4897    0.1552
            6   C2b C     0.9690    0.1552
            7   C1b C    -3.1552   -0.2379
            8   C2b C     1.6414   -0.2310
            9   C1b C    -3.8276    0.1552
            10  C2b C     2.3103    0.1586
            11  C1b C    -4.4966   -0.2379
            12  C2b C     2.9793   -0.2276
            13  C6a C    -5.1690    0.1552
            14  C2b C     3.7552   -0.2276
            15  O6a O    -5.8379   -0.2379
            16  O6a O    -5.1690    0.9310
            17  C1b C     4.4241    0.1621
            18  C1b C     5.0966   -0.2276
            19  C1b C     5.7655    0.1621
            20  C1a C     6.4379   -0.2276
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C08365                      Compound
NAME        (9Z)-(12S)-Hydroxyoctadecenoic acid;
            Ricinoleic acid;
            12-Hydroxy-9-octadecenoic acid;
            12-Hydroxy-cis-9-octadecenoic acid
FORMULA     C18H34O3
MASS        298.2508
REMARK
DBLINKS     CAS: 141-22-0
            PubChem: 10561
            ChEBI: 28592
            LipidBank: DFA0374
            KNApSAcK: C00001237
            3DMET: B02173
            NIKKAJI: J5.804A
ATOM        21
            1   C1c C     2.2586    0.0897
            2   C1b C     1.5862   -0.3034
            3   C1b C     2.9345   -0.3034
            4   O1a O     2.2621    0.9517
            5   C2b C     0.9069    0.0931
            6   C1b C     3.6103    0.0897
            7   C2b C     0.0862    0.0931
            8   C1b C     4.2828   -0.3034
            9   C1b C    -0.5862   -0.3034
            10  C1b C     4.9552    0.0897
            11  C1b C    -1.2586    0.0931
            12  C1b C     5.6310   -0.3034
            13  C1b C    -1.9276   -0.3034
            14  C1a C     6.3035    0.0897
            15  C1b C    -2.6069    0.0931
            16  C1b C    -3.2828   -0.3034
            17  C1b C    -3.9552    0.0931
            18  C1b C    -4.6276   -0.3034
            19  C6a C    -5.3000    0.0931
            20  O6a O    -5.9724   -0.3034
            21  O6a O    -5.3000    0.8655
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
///
ENTRY       C08366                      Compound
NAME        Sterculic acid
FORMULA     C19H34O2
MASS        294.2559
REMARK
COMMENT     Source: Sterculia foetida [TAX:195802]
PATHWAY     map01060  Biosynthesis of plant secondary metabolites
DBLINKS     CAS: 738-87-4
            PubChem: 10562
            ChEBI: 9261
            LipidBank: DFA0261
            KNApSAcK: C00001239
            3DMET: B02174
            NIKKAJI: J12.302A
ATOM        21
            1   C2y C    24.7721  -17.2027
            2   C2y C    26.2777  -17.2027
            3   C1x C    25.5219  -15.6851
            4   C1b C    23.5931  -17.8860
            5   C1b C    27.4567  -17.8860
            6   C1b C    22.4139  -17.2027
            7   C1b C    28.6357  -17.2027
            8   C1b C    21.2349  -17.8860
            9   C1b C    29.8088  -17.8860
            10  C1b C    20.0558  -17.2027
            11  C1b C    30.9878  -17.2027
            12  C1b C    18.8830  -17.8860
            13  C1b C    32.1669  -17.8860
            14  C1b C    17.7037  -17.2027
            15  C1b C    33.3459  -17.2027
            16  C1b C    16.5247  -17.8860
            17  C1b C    34.5249  -17.8860
            18  C6a C    15.3457  -17.2027
            19  C1a C    35.6980  -17.2027
            20  O6a O    14.1726  -17.8860
            21  O6a O    15.3457  -15.8424
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21    2   3 1
///
ENTRY       C08367                      Compound
NAME        (11E)-Octadecenoic acid;
            Vaccenic acid;
            trans-11-Octadecenoic acid
FORMULA     C18H34O2
MASS        282.2559
REMARK
DBLINKS     CAS: 693-72-1
            PubChem: 10563
            ChEBI: 28727
            LIPIDMAPS: LMFA01030076
            LipidBank: DFA0115
            KNApSAcK: C00001240
            3DMET: B02175
            NIKKAJI: J6.936A
ATOM        20
            1   C1b C    -1.1000    0.1655
            2   C1b C    -0.4241   -0.2310
            3   C1b C    -1.7793   -0.2310
            4   C1b C     0.2586    0.1655
            5   C1b C    -2.4621    0.1655
            6   C1b C     0.9379   -0.2310
            7   C1b C    -3.1379   -0.2310
            8   C2b C     1.6207    0.1655
            9   C1b C    -3.8207    0.1655
            10  C2b C     2.3345   -0.2483
            11  C1b C    -4.5000   -0.2310
            12  C1b C     3.0172    0.1448
            13  C6a C    -5.1828    0.1655
            14  C1b C     3.6966   -0.2483
            15  O6a O    -5.8621   -0.2310
            16  O6a O    -5.1828    0.9483
            17  C1b C     4.3759    0.1448
            18  C1b C     5.0586   -0.2483
            19  C1b C     5.7379    0.1448
            20  C1a C     6.4138   -0.2483
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C08368                      Compound
NAME        (9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid;
            Vernolic acid;
            cis-12,13-Epoxy-cis-9-octadecenoic acid
FORMULA     C18H32O3
MASS        296.2351
REMARK
DBLINKS     CAS: 503-07-1
            PubChem: 10564
            ChEBI: 27706
            LIPIDMAPS: LMFA01070017
            LipidBank: DFA8008
            KNApSAcK: C00001241
            PDB-CCD: T25
            3DMET: B02176
            NIKKAJI: J9.572I
ATOM        21
            1   C1y C     2.1862    0.0966
            2   C1y C     2.9759    0.0966
            3   O2x O     2.5793    0.7828
            4   C1b C     1.4690   -0.3172
            5   C1b C     3.6586   -0.2966
            6   C2b C     0.7586    0.0966
            7   C1b C     4.3379    0.0966
            8   C2b C    -0.0724    0.0966
            9   C1b C     5.0207   -0.2966
            10  C1b C    -0.7172   -0.2759
            11  C1b C     5.7000    0.0966
            12  C1b C    -1.3621    0.0966
            13  C1a C     6.3828   -0.2966
            14  C1b C    -2.0103   -0.2759
            15  C1b C    -2.6586    0.0966
            16  C1b C    -3.3034   -0.2759
            17  C1b C    -3.9517    0.0966
            18  C1b C    -4.6000   -0.2759
            19  C6a C    -5.2448    0.0966
            20  O6a O    -5.8931   -0.2759
            21  O6a O    -5.2448    0.8448
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1 #Up
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    2   3 1
///
ENTRY       C08369                      Compound
NAME        Diallyl disulfide
FORMULA     C6H10S2
MASS        146.0224
DBLINKS     CAS: 2179-57-9
            PubChem: 10565
            ChEBI: 4488
            KNApSAcK: C00001243
            NIKKAJI: J1.800G
ATOM        8
            1   S3a S    -0.3586   -0.2069
            2   S3a S     0.3586    0.2069
            3   C1b C    -1.0759    0.2069
            4   C1b C     1.0759   -0.2069
            5   C2b C    -1.7931   -0.2069
            6   C2b C     1.7931    0.2069
            7   C2a C    -2.5138    0.2069
            8   C2a C     2.5138   -0.2069
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
///
ENTRY       C08370                      Compound
NAME        Diallyl sulfide;
            Allyl sulfide
FORMULA     C6H10S
MASS        114.0503
DBLINKS     CAS: 592-88-1
            PubChem: 10566
            KNApSAcK: C00001244
            NIKKAJI: J6.765B
ATOM        7
            1   S2a S     0.0000   -0.2345
            2   C1b C    -0.7172    0.1759
            3   C1b C     0.7172    0.1759
            4   C2b C    -1.4379   -0.2345
            5   C2b C     1.4379   -0.2345
            6   C2a C    -2.1552    0.1759
            7   C2a C     2.1552    0.1759
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 2
///
ENTRY       C08371                      Compound
NAME        Dimethyl disulfide;
            Methyl disulfide
FORMULA     C2H6S2
MASS        93.9911
DBLINKS     CAS: 624-92-0
            PubChem: 10567
            ChEBI: 4608
            KNApSAcK: C00001245
            NIKKAJI: J1.683G
ATOM        4
            1   S3a S    -0.3586   -0.2069
            2   S3a S     0.3586    0.2069
            3   C1a C    -1.0724    0.2069
            4   C1a C     1.0724   -0.2069
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1
///
ENTRY       C08372                      Compound
NAME        Dimethyl trisulfide
FORMULA     C2H6S3
MASS        125.9632
DBLINKS     CAS: 3658-80-8
            PubChem: 10568
            KNApSAcK: C00001246
            NIKKAJI: J45.900C
ATOM        5
            1   S3a S     0.0000   -0.1655
            2   S3a S    -0.7172    0.2483
            3   S3a S     0.7172    0.2483
            4   C1a C    -1.4379   -0.1655
            5   C1a C     1.4379   -0.1655
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
///
ENTRY       C08373                      Compound
NAME        Dipropyl disulfide;
            n-Propyl disulfide
FORMULA     C6H14S2
MASS        150.0537
DBLINKS     CAS: 629-19-6
            PubChem: 10569
            ChEBI: 45758
            KNApSAcK: C00001247
            PDB-CCD: SSP
            NIKKAJI: J43.517A
ATOM        8
            1   S3a S    -0.3586   -0.2069
            2   S3a S     0.3586    0.2069
            3   C1b C    -1.0759    0.2069
            4   C1b C     1.0759   -0.2069
            5   C1b C    -1.7931   -0.2069
            6   C1b C     1.7931    0.2069
            7   C1a C    -2.5138    0.2069
            8   C1a C     2.5138   -0.2069
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
///
ENTRY       C08374                      Compound
NAME        Dodecane;
            n-Dodecane
FORMULA     C12H26
MASS        170.2035
REMARK
DBLINKS     CAS: 112-40-3
            PubChem: 10570
            ChEBI: 28817
            LIPIDMAPS: LMFA11000004
            KNApSAcK: C00001248
            PDB-CCD: D12
            3DMET: B02177
            NIKKAJI: J1.995J
ATOM        12
            1   C1b C    -0.3655    0.2000
            2   C1b C     0.3552   -0.2034
            3   C1b C    -1.0724   -0.2103
            4   C1b C     1.0690    0.2103
            5   C1b C    -1.7966    0.1897
            6   C1b C     1.7966   -0.1931
            7   C1b C    -2.5069   -0.2207
            8   C1b C     2.5103    0.2207
            9   C1b C    -3.2276    0.1828
            10  C1b C     3.2379   -0.1828
            11  C1a C    -3.9517   -0.2345
            12  C1a C     3.9448    0.2414
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
///
ENTRY       C08375                      Compound
NAME        (Z,Z,Z)-3,6,9-Dodecatrien-1-ol
FORMULA     C12H20O
MASS        180.1514
DBLINKS     CAS: 81345-02-0
            PubChem: 10571
            ChEBI: 28627
            KNApSAcK: C00001249
            NIKKAJI: J905.322K
ATOM        13
            1   C2b C     0.0345    0.1586
            2   C2b C    -0.7897    0.1586
            3   C1b C     0.7517   -0.2552
            4   C1b C    -1.5069   -0.2552
            5   C2b C     1.4690    0.1586
            6   C2b C    -2.2276    0.1586
            7   C2b C     2.3000    0.1621
            8   C2b C    -3.0276    0.1586
            9   C1b C     3.0172   -0.2517
            10  C1b C    -3.7448   -0.2552
            11  C1b C     3.7345    0.1586
            12  C1a C    -4.4586    0.1586
            13  O1a O     4.4483   -0.2552
BOND        12
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
///
ENTRY       C08376                      Compound
NAME        Hentriacontane
FORMULA     C31H64
MASS        436.5008
DBLINKS     CAS: 630-04-6
            PubChem: 10572
            ChEBI: 5659
            KNApSAcK: C00001250
            NIKKAJI: J530D
ATOM        31
            1   C1b C    -0.0034    0.1000
            2   C1b C    -0.4069   -0.1069
            3   C1b C     0.3897   -0.1069
            4   C1b C    -0.7966    0.1000
            5   C1b C     0.8000    0.1000
            6   C1b C    -1.2103   -0.1069
            7   C1b C     1.2103   -0.0897
            8   C1b C    -1.6138    0.0931
            9   C1b C     1.6103    0.1207
            10  C1b C    -2.0276   -0.1069
            11  C1b C     2.0448   -0.0897
            12  C1b C    -2.4483    0.0931
            13  C1b C     2.4345    0.1207
            14  C1b C    -2.8448   -0.1069
            15  C1b C     2.8448   -0.0897
            16  C1b C    -3.2552    0.0931
            17  C1b C     3.2621    0.1207
            18  C1b C    -3.6828   -0.1069
            19  C1b C     3.6655   -0.0897
            20  C1b C    -4.0690    0.0931
            21  C1b C     4.0931    0.1207
            22  C1b C    -4.4897   -0.1069
            23  C1b C     4.4828   -0.0897
            24  C1b C    -4.8862    0.1000
            25  C1b C     4.8931    0.1207
            26  C1b C    -5.3241   -0.1172
            27  C1b C     5.3207   -0.0897
            28  C1b C    -5.7207    0.1000
            29  C1b C     5.7276    0.1310
            30  C1a C    -6.1345   -0.1172
            31  C1a C     6.1414   -0.0897
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
///
ENTRY       C08377                      Compound
NAME        Hentriacontane-14,16-dione
FORMULA     C31H60O2
MASS        464.4593
DBLINKS     CAS: 24724-84-3
            PubChem: 10573
            ChEBI: 5660
            KNApSAcK: C00001251
            NIKKAJI: J129.848H
ATOM        33
            1   C1b C     0.3828   -0.1517
            2   C5a C    -0.0241    0.0862
            3   C5a C     0.7931    0.0828
            4   C1b C    -0.4345   -0.1483
            5   O5a O    -0.0207    0.5621
            6   C1b C     1.2034   -0.1552
            7   O5a O     0.7966    0.5552
            8   C1b C    -0.8414    0.0897
            9   C1b C     1.6138    0.0793
            10  C1b C    -1.2517   -0.1448
            11  C1b C     2.0207   -0.1621
            12  C1b C    -1.6621    0.0931
            13  C1b C     2.4345    0.0759
            14  C1b C    -2.0724   -0.1414
            15  C1b C     2.8414   -0.1655
            16  C1b C    -2.4793    0.0966
            17  C1b C     3.2483    0.0690
            18  C1b C    -2.8931   -0.1379
            19  C1b C     3.6586   -0.1690
            20  C1b C    -3.3000    0.1034
            21  C1b C     4.0690    0.0655
            22  C1b C    -3.7069   -0.1310
            23  C1b C     4.4759   -0.1724
            24  C1b C    -4.1172    0.1069
            25  C1b C     4.8897    0.0621
            26  C1b C    -4.5276   -0.1276
            27  C1b C     5.2966   -0.1759
            28  C1b C    -4.9379    0.1103
            29  C1b C     5.7035    0.0586
            30  C1b C    -5.3483   -0.1241
            31  C1a C     6.1138   -0.1793
            32  C1b C    -5.7552    0.1138
            33  C1a C    -6.1621   -0.1207
BOND        32
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   32  33 1
///
ENTRY       C08378                      Compound
NAME        Hentriacontan-1-ol;
            1-Hentriacontanol
FORMULA     C31H64O
MASS        452.4957
DBLINKS     CAS: 544-86-5
            PubChem: 10574
            ChEBI: 27640
            KNApSAcK: C00001252
            NIKKAJI: J188.393C
ATOM        32
            1   C1b C    -0.1966    0.1172
            2   C1b C     0.1966   -0.1172
            3   C1b C    -0.5966   -0.1172
            4   C1b C     0.5966    0.1172
            5   C1b C    -0.9897    0.1172
            6   C1b C     0.9897   -0.1172
            7   C1b C    -1.3828   -0.1172
            8   C1b C     1.3862    0.1172
            9   C1b C    -1.7828    0.1172
            10  C1b C     1.7793   -0.1172
            11  C1b C    -2.1759   -0.1172
            12  C1b C     2.1759    0.1172
            13  C1b C    -2.5724    0.1172
            14  C1b C     2.5724   -0.1172
            15  C1b C    -2.9690   -0.1172
            16  C1b C     2.9690    0.1172
            17  C1b C    -3.3655    0.1172
            18  C1b C     3.3655   -0.1172
            19  C1b C    -3.7586   -0.1172
            20  C1b C     3.7586    0.1172
            21  C1b C    -4.1552    0.1172
            22  C1b C     4.1552   -0.1172
            23  C1b C    -4.5517   -0.1172
            24  C1b C     4.5517    0.1172
            25  C1b C    -4.9483    0.1172
            26  C1b C     4.9483   -0.1172
            27  C1b C    -5.3448   -0.1172
            28  C1b C     5.3448    0.1172
            29  C1b C    -5.7414    0.1172
            30  C1b C     5.7414   -0.1172
            31  C1a C    -6.1379   -0.1069
            32  O1a O     6.1379    0.1172
BOND        31
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
///
ENTRY       C08379                      Compound
NAME        Hentriacontan-16-one;
            16-Hentriacontanone
FORMULA     C31H62O
MASS        450.4801
DBLINKS     CAS: 502-73-8
            PubChem: 10575
            ChEBI: 5658
            KNApSAcK: C00001253
            NIKKAJI: J129.701E
ATOM        32
            1   C5a C     0.0000    0.1034
            2   C1b C    -0.4103   -0.1310
            3   C1b C     0.4103   -0.1345
            4   O5a O     0.0000    0.5793
            5   C1b C    -0.8172    0.1034
            6   C1b C     0.8172    0.1034
            7   C1b C    -1.2276   -0.1310
            8   C1b C     1.2276   -0.1345
            9   C1b C    -1.6414    0.1069
            10  C1b C     1.6379    0.1000
            11  C1b C    -2.0448   -0.1310
            12  C1b C     2.0448   -0.1345
            13  C1b C    -2.4552    0.1069
            14  C1b C     2.4586    0.1000
            15  C1b C    -2.8655   -0.1310
            16  C1b C     2.8655   -0.1379
            17  C1b C    -3.2724    0.1069
            18  C1b C     3.2724    0.1000
            19  C1b C    -3.6828   -0.1276
            20  C1b C     3.6828   -0.1379
            21  C1b C    -4.0931    0.1069
            22  C1b C     4.0931    0.1000
            23  C1b C    -4.5000   -0.1276
            24  C1b C     4.4966   -0.1379
            25  C1b C    -4.9103    0.1103
            26  C1b C     4.9138    0.0966
            27  C1b C    -5.3207   -0.1276
            28  C1b C     5.3207   -0.1379
            29  C1b C    -5.7276    0.1103
            30  C1b C     5.7276    0.0966
            31  C1a C    -6.1379   -0.1276
            32  C1a C     6.1379   -0.1414
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
///
ENTRY       C08380                      Compound
NAME        2-Heptanone;
            Heptan-2-one;
            Methyl n-amyl ketone
FORMULA     C7H14O
MASS        114.1045
REMARK
DBLINKS     CAS: 110-43-0
            PubChem: 10576
            ChEBI: 5672
            LIPIDMAPS: LMFA12000004
            KNApSAcK: C00001254
            3DMET: B02178
            NIKKAJI: J5.091A
ATOM        8
            1   C1b C    27.6356  -17.9273
            2   C1b C    28.8702  -17.2661
            3   C5a C    26.4419  -17.1901
            4   C1b C    30.0579  -18.0033
            5   C1a C    25.2133  -17.8513
            6   O5a O    26.4887  -15.7918
            7   C1b C    31.2923  -17.3363
            8   C1a C    32.4801  -18.0795
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
///
ENTRY       C08381                      Compound
NAME        Hexacosan-1-ol;
            1-Hexacosanol
FORMULA     C26H54O
MASS        382.4175
DBLINKS     CAS: 506-52-5
            PubChem: 10577
            ChEBI: 28415
            LipidBank: DLL0002
            KNApSAcK: C00001255
            NIKKAJI: J6.230H
ATOM        27
            1   C1b C     0.0034    0.1414
            2   C1b C    -0.4690   -0.1345
            3   C1b C     0.4690   -0.1310
            4   C1b C    -0.9448    0.1345
            5   C1b C     0.9448    0.1483
            6   C1b C    -1.4138   -0.1414
            7   C1b C     1.4241   -0.1172
            8   C1b C    -1.8931    0.1241
            9   C1b C     1.8897    0.1552
            10  C1b C    -2.3655   -0.1483
            11  C1b C     2.3655   -0.1138
            12  C1b C    -2.8345    0.1207
            13  C1b C     2.8345    0.1655
            14  C1b C    -3.3103   -0.1552
            15  C1b C     3.3103   -0.1034
            16  C1b C    -3.7793    0.1103
            17  C1b C     3.7828    0.1724
            18  C1b C    -4.2517   -0.1655
            19  C1b C     4.2552   -0.0966
            20  C1b C    -4.7310    0.1034
            21  C1b C     4.7241    0.1793
            22  C1b C    -5.1931   -0.1724
            23  C1b C     5.1966   -0.0897
            24  C1b C    -5.6724    0.0966
            25  C1b C     5.6655    0.1828
            26  C1a C    -6.1379   -0.1793
            27  O1a O     6.1379   -0.0862
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
///
ENTRY       C08382                      Compound
NAME        Lenthionine
FORMULA     C2H4S5
MASS        187.8917
DBLINKS     CAS: 292-46-6
            PubChem: 10578
            ChEBI: 6408
            KNApSAcK: C00001256
            NIKKAJI: J5.458E
ATOM        7
            1   C1x C    -0.7414    0.6069
            2   S3x S     0.0069    0.9517
            3   S3x S    -0.9345   -0.2034
            4   S3x S     0.7552    0.5862
            5   S3x S    -0.4241   -0.8586
            6   C1x C     0.9310   -0.2207
            7   S3x S     0.4069   -0.8621
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   7 1
///
ENTRY       C08383                      Compound
NAME        Methyl allyl disulfide;
            Allyl methyl disulfide
FORMULA     C4H8S2
MASS        120.0067
DBLINKS     CAS: 2179-58-0
            PubChem: 10579
            ChEBI: 6854
            KNApSAcK: C00001257
            NIKKAJI: J45.899F
ATOM        6
            1   C1b C    -0.3586    0.2069
            2   S3a S     0.3586   -0.2069
            3   C2b C    -1.0759   -0.2069
            4   S3a S     1.0759    0.2069
            5   C2a C    -1.7931    0.2069
            6   C1a C     1.7931   -0.2069
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 1
///
ENTRY       C08384                      Compound
NAME        Nonacosane
FORMULA     C29H60
MASS        408.4695
REMARK
DBLINKS     CAS: 630-03-5
            PubChem: 10580
            ChEBI: 7613
            LIPIDMAPS: LMFA11000005
            KNApSAcK: C00001260
            3DMET: B02179
            NIKKAJI: J529K
ATOM        29
            1   C1b C    -0.0034   -0.1207
            2   C1b C    -0.4207    0.1345
            3   C1b C     0.4276    0.1345
            4   C1b C    -0.8552   -0.1207
            5   C1b C     0.8621   -0.1207
            6   C1b C    -1.3000    0.1345
            7   C1b C     1.3035    0.1345
            8   C1b C    -1.7483   -0.1207
            9   C1b C     1.7414   -0.1207
            10  C1b C    -2.2000    0.1345
            11  C1b C     2.1793    0.1345
            12  C1b C    -2.6138   -0.1207
            13  C1b C     2.6138   -0.1207
            14  C1b C    -3.0448    0.1345
            15  C1b C     3.0517    0.1069
            16  C1b C    -3.5069   -0.1207
            17  C1b C     3.4966   -0.1207
            18  C1b C    -3.9448    0.1345
            19  C1b C     3.9276    0.1345
            20  C1b C    -4.3621   -0.1207
            21  C1b C     4.3690   -0.1207
            22  C1b C    -4.7931    0.1414
            23  C1b C     4.8035    0.1069
            24  C1b C    -5.2586   -0.1207
            25  C1b C     5.2621   -0.1207
            26  C1b C    -5.7000    0.1345
            27  C1b C     5.7103    0.1069
            28  C1a C    -6.1345   -0.1207
            29  C1a C     6.1414   -0.1207
BOND        28
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
///
ENTRY       C08385                      Compound
NAME        Nonacosan-10-ol;
            10-Nonacosanol, (+-)-;
            Ginnol
FORMULA     C29H60O
MASS        424.4644
DBLINKS     CAS: 2606-50-0
            PubChem: 10581
            KNApSAcK: C00001261
            NIKKAJI: J591.343H
ATOM        30
            1   C1b C    -1.6793   -0.1448
            2   C1c C    -2.1172    0.1103
            3   C1b C    -1.2448    0.1103
            4   C1b C    -2.5586   -0.1448
            5   O1a O    -2.1172    0.6172
            6   C1b C    -0.8034   -0.1448
            7   C1b C    -2.9966    0.1103
            8   C1b C    -0.3655    0.1103
            9   C1b C    -3.4345   -0.1448
            10  C1b C     0.0724   -0.1448
            11  C1b C    -3.8724    0.1103
            12  C1b C     0.5103    0.1103
            13  C1b C    -4.3138   -0.1448
            14  C1b C     0.9517   -0.1448
            15  C1b C    -4.7517    0.1103
            16  C1b C     1.3897    0.1103
            17  C1b C    -5.1862   -0.1448
            18  C1b C     1.8241   -0.1448
            19  C1b C    -5.6276    0.1103
            20  C1b C     2.2655    0.1103
            21  C1a C    -6.0655   -0.1448
            22  C1b C     2.7034   -0.1448
            23  C1b C     3.1414    0.1103
            24  C1b C     3.5793   -0.1448
            25  C1b C     4.0207    0.1103
            26  C1b C     4.4586   -0.1448
            27  C1b C     4.8966    0.1103
            28  C1b C     5.3345   -0.1448
            29  C1b C     5.7724    0.1103
            30  C1a C     6.2103   -0.1448
BOND        29
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
///
ENTRY       C08386                      Compound
NAME        Nonacosan-10-one;
            Ginnone
FORMULA     C29H58O
MASS        422.4488
DBLINKS     CAS: 504-56-3
            PubChem: 10582
            ChEBI: 7612
            KNApSAcK: C00001262
            NIKKAJI: J2.765.969A
ATOM        30
            1   C1b C    -1.6793   -0.1448
            2   C5a C    -2.1172    0.1103
            3   C1b C    -1.2448    0.1103
            4   C1b C    -2.5586   -0.1448
            5   O5a O    -2.1172    0.6172
            6   C1b C    -0.8034   -0.1448
            7   C1b C    -2.9966    0.1103
            8   C1b C    -0.3655    0.1103
            9   C1b C    -3.4345   -0.1448
            10  C1b C     0.0724   -0.1448
            11  C1b C    -3.8724    0.1103
            12  C1b C     0.5103    0.1103
            13  C1b C    -4.3138   -0.1448
            14  C1b C     0.9517   -0.1448
            15  C1b C    -4.7517    0.1103
            16  C1b C     1.3897    0.1103
            17  C1b C    -5.1862   -0.1448
            18  C1b C     1.8241   -0.1448
            19  C1b C    -5.6276    0.1103
            20  C1b C     2.2655    0.1103
            21  C1a C    -6.0655   -0.1448
            22  C1b C     2.7034   -0.1448
            23  C1b C     3.1414    0.1103
            24  C1b C     3.5793   -0.1448
            25  C1b C     4.0207    0.1103
            26  C1b C     4.4586   -0.1448
            27  C1b C     4.8966    0.1103
            28  C1b C     5.3345   -0.1448
            29  C1b C     5.7724    0.1103
            30  C1a C     6.2103   -0.1448
BOND        29
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
///
ENTRY       C08387                      Compound
NAME        Octacosan-1-ol;
            1-Octacosanol;
            Octacosanol
FORMULA     C28H58O
MASS        410.4488
DBLINKS     CAS: 557-61-9
            PubChem: 10583
            ChEBI: 28243
            LipidBank: DLL0003
            KNApSAcK: C00001263
            NIKKAJI: J10.708E
ATOM        29
            1   C1b C     0.0000   -0.1207
            2   C1b C    -0.4379    0.1310
            3   C1b C     0.4379    0.1310
            4   C1b C    -0.8793   -0.1207
            5   C1b C     0.8759   -0.1207
            6   C1b C    -1.3138    0.1310
            7   C1b C     1.3172    0.1310
            8   C1b C    -1.7552   -0.1207
            9   C1b C     1.7517   -0.1207
            10  C1b C    -2.1966    0.1310
            11  C1b C     2.1931    0.1310
            12  C1b C    -2.6310   -0.1207
            13  C1b C     2.6310   -0.1207
            14  C1b C    -3.0724    0.1310
            15  C1b C     3.0690    0.1310
            16  C1b C    -3.5069   -0.1207
            17  C1b C     3.5103   -0.1207
            18  C1b C    -3.9483    0.1310
            19  C1b C     3.9483    0.1310
            20  C1b C    -4.3897   -0.1207
            21  C1b C     4.3862   -0.1207
            22  C1b C    -4.8241    0.1310
            23  C1b C     4.8207    0.1310
            24  C1b C    -5.2655   -0.1207
            25  C1b C     5.2655   -0.1207
            26  C1b C    -5.7000    0.1310
            27  C1b C     5.7035    0.1310
            28  C1a C    -6.1379   -0.1207
            29  O1a O     6.1379   -0.1207
BOND        28
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
///
ENTRY       C08388                      Compound
NAME        Pentadecane;
            n-Pentadecane
FORMULA     C15H32
MASS        212.2504
REMARK
DBLINKS     CAS: 629-62-9
            PubChem: 10584
            ChEBI: 28897
            LIPIDMAPS: LMFA11000006
            KNApSAcK: C00001265
            PDB-CCD: MYS
            3DMET: B02180
            NIKKAJI: J1.702G
ATOM        15
            1   C1b C     0.0000    0.2172
            2   C1b C     0.7138   -0.1966
            3   C1b C    -0.7138   -0.1828
            4   C1b C     1.4448    0.2034
            5   C1b C    -1.4379    0.2310
            6   C1b C     2.1517   -0.2103
            7   C1b C    -2.1552   -0.1690
            8   C1b C     2.8828    0.1862
            9   C1b C    -2.8759    0.2448
            10  C1b C     3.5966   -0.2241
            11  C1b C    -3.6034   -0.1552
            12  C1b C     4.3276    0.1724
            13  C1b C    -4.3172    0.2586
            14  C1a C     5.0345   -0.2379
            15  C1a C    -5.0448   -0.1379
BOND        14
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
///
ENTRY       C08389                      Compound
NAME        Propanethial S-oxide;
            Thiopropanal S-oxide
FORMULA     C3H6OS
MASS        90.0139
DBLINKS     CAS: 32157-29-2
            PubChem: 10585
            KNApSAcK: C00001266
            NIKKAJI: J1.802.424A
ATOM        5
            1   C2b C    -0.0241   -0.3345
            2   C1b C    -0.7069    0.0552
            3   S4a S     0.6586    0.0517
            4   C1a C    -1.3862   -0.3345
            5   O3c O     1.4586    0.5621
BOND        4
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 2
///
ENTRY       C08390                      Compound
NAME        Propane-1-thiol;
            Propanethiol;
            Propyl mercaptan
FORMULA     C3H8S
MASS        76.0347
DBLINKS     CAS: 107-03-9
            PubChem: 10586
            ChEBI: 8473
            KNApSAcK: C00001267
            PDB-CCD: XL3
            NIKKAJI: J4.046K
ATOM        4
            1   C1b C    -0.3586    0.2069
            2   C1b C     0.3586   -0.2069
            3   C1a C    -1.0759   -0.2069
            4   S1a S     1.0759    0.2069
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1
///
ENTRY       C08391                      Compound
NAME        Propane-2-thiol;
            Isopropyl mercaptan;
            2-Propanethiol
FORMULA     C3H8S
MASS        76.0347
DBLINKS     CAS: 75-33-2
            PubChem: 10587
            ChEBI: 8474
            KNApSAcK: C00001268
            NIKKAJI: J2.390F
ATOM        4
            1   C1c C     0.0000    0.0000
            2   C1a C     0.7138   -0.4103
            3   C1a C    -0.0034    0.8241
            4   S1a S    -0.7138   -0.4138
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1
///
ENTRY       C08392                      Compound
NAME        Triacontan-1-ol;
            1-Triacontanol;
            Myricyl alcohol
FORMULA     C30H62O
MASS        438.4801
DBLINKS     CAS: 593-50-0
            PubChem: 10588
            ChEBI: 28409
            LipidBank: DLL0006
            KNApSAcK: C00001269
            NIKKAJI: J6.767I
ATOM        31
            1   C1b C     0.0000    0.1207
            2   C1b C    -0.4138   -0.1138
            3   C1b C     0.4103   -0.1138
            4   C1b C    -0.8172    0.1207
            5   C1b C     0.8207    0.1207
            6   C1b C    -1.2276   -0.1138
            7   C1b C     1.2276   -0.1138
            8   C1b C    -1.6345    0.1207
            9   C1b C     1.6379    0.1207
            10  C1b C    -2.0483   -0.1138
            11  C1b C     2.0448   -0.1138
            12  C1b C    -2.4586    0.1207
            13  C1b C     2.4552    0.1207
            14  C1b C    -2.8655   -0.1138
            15  C1b C     2.8690   -0.1138
            16  C1b C    -3.2759    0.1207
            17  C1b C     3.2759    0.1207
            18  C1b C    -3.6828   -0.1138
            19  C1b C     3.6862   -0.1138
            20  C1b C    -4.0931    0.1207
            21  C1b C     4.0897    0.1207
            22  C1b C    -4.5069   -0.1138
            23  C1b C     4.5034   -0.1138
            24  C1b C    -4.9138    0.1207
            25  C1b C     4.9138    0.1207
            26  C1b C    -5.3241   -0.1138
            27  C1b C     5.3207   -0.1138
            28  C1b C    -5.7276    0.1207
            29  C1b C     5.7310    0.1207
            30  C1a C    -6.1379   -0.1138
            31  O1a O     6.1379   -0.1138
BOND        30
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
///
ENTRY       C08393                      Compound
NAME        Tritriacontane
FORMULA     C33H68
MASS        464.5321
DBLINKS     CAS: 630-05-7
            PubChem: 10589
            ChEBI: 9751
            KNApSAcK: C00001270
            NIKKAJI: J122.868D
ATOM        33
            1   C1b C    -0.0069   -0.1034
            2   C1b C    -0.3690    0.1000
            3   C1b C     0.3586    0.1000
            4   C1b C    -0.7448   -0.1034
            5   C1b C     0.7345   -0.1034
            6   C1b C    -1.1448    0.1000
            7   C1b C     1.1448    0.1000
            8   C1b C    -1.5207   -0.1034
            9   C1b C     1.5241   -0.1034
            10  C1b C    -1.8897    0.1000
            11  C1b C     1.9035    0.1000
            12  C1b C    -2.2966   -0.1034
            13  C1b C     2.2793   -0.1034
            14  C1b C    -2.7000    0.1000
            15  C1b C     2.6828    0.1241
            16  C1b C    -3.0621   -0.1034
            17  C1b C     3.0483   -0.1034
            18  C1b C    -3.4586    0.1000
            19  C1b C     3.4448    0.1241
            20  C1b C    -3.8379   -0.1034
            21  C1b C     3.8414   -0.0793
            22  C1b C    -4.2103    0.1000
            23  C1b C     4.2138    0.1345
            24  C1b C    -4.5966   -0.1138
            25  C1b C     4.6172   -0.1034
            26  C1b C    -4.9793    0.0793
            27  C1b C     4.9793    0.1241
            28  C1b C    -5.3621   -0.1138
            29  C1b C     5.3828   -0.0793
            30  C1b C    -5.7414    0.1000
            31  C1b C     5.7621    0.1345
            32  C1a C    -6.1379   -0.1138
            33  C1a C     6.1379   -0.0793
BOND        32
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
///
ENTRY       C08394                      Compound
NAME        Tritriacontane-16,18-dione;
            N-Tritriacontane-16,18-dione
FORMULA     C33H64O2
MASS        492.4906
DBLINKS     CAS: 24514-86-1
            PubChem: 10590
            ChEBI: 9752
            KNApSAcK: C00001271
            NIKKAJI: J202.667H
ATOM        35
            1   C5a C    -0.3828    0.0828
            2   C1b C     0.0000   -0.1414
            3   C1b C    -0.7690   -0.1414
            4   O5a O    -0.3828    0.5241
            5   C5a C     0.3828    0.0828
            6   C1b C    -1.1517    0.0828
            7   C1b C     0.7690   -0.1414
            8   O5a O     0.3828    0.5241
            9   C1b C    -1.5345   -0.1414
            10  C1b C     1.1517    0.0828
            11  C1b C    -1.9172    0.0828
            12  C1b C     1.5345   -0.1414
            13  C1b C    -2.3000   -0.1414
            14  C1b C     1.9172    0.0828
            15  C1b C    -2.6862    0.0828
            16  C1b C     2.3000   -0.1414
            17  C1b C    -3.0690   -0.1414
            18  C1b C     2.6862    0.0828
            19  C1b C    -3.4517    0.0828
            20  C1b C     3.0690   -0.1414
            21  C1b C    -3.8379   -0.1414
            22  C1b C     3.4517    0.0828
            23  C1b C    -4.2207    0.0828
            24  C1b C     3.8379   -0.1414
            25  C1b C    -4.6034   -0.1414
            26  C1b C     4.2207    0.0828
            27  C1b C    -4.9862    0.0828
            28  C1b C     4.6034   -0.1414
            29  C1b C    -5.3690   -0.1414
            30  C1b C     4.9862    0.0828
            31  C1b C    -5.7552    0.0828
            32  C1b C     5.3690   -0.1414
            33  C1a C    -6.1379   -0.1414
            34  C1b C     5.7552    0.0828
            35  C1a C     6.1379   -0.1414
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   34  35 1
///
ENTRY       C08395                      Compound
NAME        Aethusin
FORMULA     C13H14
MASS        170.1096
DBLINKS     CAS: 463-34-3
            PubChem: 10591
            KNApSAcK: C00001272
            NIKKAJI: J2.368.101C
ATOM        13
            1   C3b C     0.0000    0.4483
            2   C2b C    -0.7172    0.8586
            3   C3b C     0.7172    0.0310
            4   C2b C    -1.4379    0.4483
            5   C3b C     1.4379   -0.3828
            6   C2b C    -2.1552    0.8586
            7   C3b C     2.1552   -0.8000
            8   C2b C    -2.8690    0.4483
            9   C2b C     2.8690   -1.2103
            10  C1b C    -3.5897    0.8586
            11  C2b C     3.5897   -0.8000
            12  C1a C    -4.3069    0.4483
            13  C1a C     4.3069   -1.2103
BOND        12
            1     1   2 1
            2     1   3 3
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 3
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
///
ENTRY       C08396                      Compound
NAME        Anacyclin
FORMULA     C18H25NO
MASS        271.1936
DBLINKS     CAS: 94413-18-0
            PubChem: 10592
            KNApSAcK: C00001273
            NIKKAJI: J358.117I
ATOM        20
            1   C5a C    -2.8000    0.6241
            2   C2b C    -2.0828    0.2069
            3   N1b N    -3.5207    0.2069
            4   O5a O    -2.8000    1.4517
            5   C2b C    -1.3621    0.6241
            6   C1b C    -4.2379    0.6241
            7   C2b C    -0.6448    0.2069
            8   C1c C    -4.9552    0.2069
            9   C2b C     0.0724    0.6241
            10  C1a C    -5.6724    0.6241
            11  C1a C    -4.9552   -0.6241
            12  C1b C     0.7897    0.2069
            13  C1b C     1.5069    0.6241
            14  C3b C     2.2241    0.2069
            15  C3b C     2.9448   -0.2069
            16  C3b C     3.6621   -0.6241
            17  C3b C     4.3828   -1.0345
            18  C1b C     5.1000   -1.4517
            19  C1b C     5.8172   -1.0345
            20  C1a C     6.5345   -1.4517
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 3
            15   15  16 1
            16   16  17 3
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C08397                      Compound
NAME        5-(3-Buten-1-ynyl)-2,2'-bithienyl;
            5-(3-Buten-1-ynyl)-2,2'-bithiophene
FORMULA     C12H8S2
MASS        216.0067
DBLINKS     CAS: 1134-61-8
            PubChem: 10593
            ChEBI: 2015
            KNApSAcK: C00001274
            NIKKAJI: J149.956D
ATOM        14
            1   C8y C     0.5379    0.0517
            2   C8y C     1.3655    0.0517
            3   S2x S    -0.1103   -0.3241
            4   C8x C     0.5414    0.7966
            5   C8x C     1.3690    0.8000
            6   S2x S     2.0172   -0.3276
            7   C8y C    -0.7552    0.0552
            8   C8x C    -0.7552    0.8034
            9   C8x C     2.6621    0.8000
            10  C8x C     2.6621    0.0483
            11  C3b C    -1.4069   -0.3207
            12  C3b C    -2.0621   -0.6897
            13  C2b C    -2.7103   -1.0586
            14  C2a C    -3.3552   -0.6862
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 3
            12   12  13 1
            13   13  14 2
            14    7   8 2
            15    9  10 2
///
ENTRY       C08398                      Compound
NAME        Capillin
FORMULA     C12H8O
MASS        168.0575
DBLINKS     CAS: 495-74-9
            PubChem: 10594
            ChEBI: 3369
            KNApSAcK: C00000328
            NIKKAJI: J59.802J
ATOM        13
            1   C8y C    28.0968  -15.4534
            2   C5a C    26.8795  -14.7545
            3   C8x C    28.0968  -16.8572
            4   C8x C    29.3084  -14.7545
            5   C3b C    25.6682  -15.4534
            6   O5a O    26.8795  -13.3509
            7   C8x C    29.3084  -17.5561
            8   C8x C    30.5138  -15.4534
            9   C3b C    24.4509  -16.1524
            10  C8x C    30.5138  -16.8572
            11  C3b C    23.2393  -16.8572
            12  C3b C    22.0222  -17.5502
            13  C1a C    20.8166  -18.2550
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 3
            9     7  10 2
            10    9  11 1
            11   11  12 3
            12   12  13 1
            13    8  10 1
///
ENTRY       C08399                      Compound
NAME        Carlina oxide
FORMULA     C13H10O
MASS        182.0732
DBLINKS     CAS: 502-22-7
            PubChem: 10595
            KNApSAcK: C00001276
            NIKKAJI: J2.370.689J
ATOM        14
            1   C8y C     1.6172   -0.2276
            2   C3b C     0.9034    0.1828
            3   C8x C     1.7069   -1.0517
            4   O2x O     2.3759    0.1034
            5   C3b C     0.1897    0.5966
            6   C8x C     2.5138   -1.2241
            7   C8x C     2.9276   -0.5069
            8   C1b C    -0.5241    1.0103
            9   C8y C    -1.2379    0.5966
            10  C8x C    -1.2379   -0.2276
            11  C8x C    -1.9517    1.0103
            12  C8x C    -1.9517   -0.6379
            13  C8x C    -2.6655    0.5966
            14  C8x C    -2.6655   -0.2276
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 3
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14    6   7 2
            15   13  14 2
///
ENTRY       C08400                      Compound
NAME        Glucoalyssin;
            5-Methylsulfinylpentyl glucosinolate
FORMULA     C13H25NO10S3
MASS        451.0641
REMARK
DBLINKS     CAS: 499-37-6
            PubChem: 10596
            ChEBI: 5395
            KNApSAcK: C00007345
            NIKKAJI: J398.666G
ATOM        27
            1   C1y C    22.9140  -16.6432
            2   O2x O    21.7699  -17.3029
            3   S2a S    22.8966  -15.2073
            4   C1y C    24.0640  -17.3089
            5   C1y C    21.7699  -18.6222
            6   C2c C    22.9082  -13.8937
            7   C1y C    24.0582  -18.6282
            8   O1a O    25.2025  -16.6549
            9   C1y C    22.9082  -19.2877
            10  C1b C    20.6257  -19.3053
            11  C1b C    21.6531  -13.1757
            12  N2b N    24.0523  -13.2225
            13  O1a O    25.1966  -19.2994
            14  O1a O    22.8966  -20.6130
            15  O1a O    19.4697  -18.6515
            16  C1b C    20.3980  -13.8879
            17  O2a O    25.1849  -12.5510
            18  C1b C    19.1428  -13.1641
            19  S4a S    26.4341  -13.4793
            20  C1b C    17.8878  -13.8763
            21  O1d O    27.5025  -12.2709
            22  O1d O    25.3251  -14.6293
            23  O1d O    27.7185  -14.2907
            24  C1b C    16.6268  -13.1581
            25  S4a S    15.3718  -13.8703
            26  C1a C    14.1107  -13.1524
            27  O1d O    15.3776  -15.3122
BOND        27
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 2
            27    7   9 1
///
ENTRY       C08401                      Compound
NAME        Glucoberteroin;
            5-Methylthiopentyl glucosinolate
FORMULA     C13H25NO9S3
MASS        435.0691
REMARK
PATHWAY     ko00966  Glucosinolate biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 29611-01-6
            PubChem: 10597
            ChEBI: 5396
            KNApSAcK: C00007593
            NIKKAJI: J2.736.865D
ATOM        26
            1   C1y C    22.9430  -16.6316
            2   O2x O    21.7929  -17.2914
            3   S2a S    22.9255  -15.2013
            4   C1y C    24.0873  -17.2973
            5   C1y C    21.7929  -18.6167
            6   C2c C    22.9372  -13.8819
            7   C1y C    24.0816  -18.6225
            8   O1a O    25.2317  -16.6433
            9   C1y C    22.9372  -19.2823
            10  C1b C    20.6487  -19.2997
            11  N2b N    24.0757  -13.2106
            12  C1b C    21.6820  -13.1579
            13  O1a O    25.2258  -19.2940
            14  O1a O    22.9255  -20.6017
            15  O1a O    19.4986  -18.6459
            16  O2a O    25.2083  -12.5391
            17  C1b C    20.4267  -13.8761
            18  S4a S    26.4577  -13.4674
            19  C1b C    19.1657  -13.1462
            20  O1d O    27.5260  -12.2589
            21  O1d O    25.3543  -14.6175
            22  O1d O    27.7479  -14.2847
            23  C1b C    17.9105  -13.8702
            24  C1b C    16.6495  -13.1405
            25  S2a S    15.3942  -13.8585
            26  C1a C    14.1390  -13.1288
BOND        26
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 2
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    7   9 1
///
ENTRY       C08402                      Compound
NAME        Cicutoxin
FORMULA     C17H22O2
MASS        258.162
COMMENT     Source: Cicuta virosa [TAX:48109]
DBLINKS     CAS: 505-75-9
            PubChem: 10598
            KNApSAcK: C00001277
            NIKKAJI: J6.227H
ATOM        19
            1   C2b C    20.6746  -15.7287
            2   C2b C    21.8916  -16.4274
            3   C2b C    19.4636  -16.4274
            4   C2b C    23.1026  -15.7287
            5   C1c C    18.2524  -15.7287
            6   C2b C    24.3196  -16.4274
            7   C1b C    17.0354  -16.4274
            8   O1a O    18.2524  -14.3255
            9   C2b C    25.5249  -15.7287
            10  C1b C    15.8244  -15.7287
            11  C3b C    26.7361  -16.4274
            12  C1a C    14.6190  -16.4274
            13  C3b C    27.9531  -17.1262
            14  C3b C    29.1641  -17.8308
            15  C3b C    30.3811  -18.5236
            16  C1b C    31.5921  -19.2283
            17  C1b C    32.8033  -18.5236
            18  C1b C    34.0203  -19.2283
            19  O1a O    35.2254  -18.5236
BOND        18
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 1 #Up
            8     6   9 2
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 3
            13   13  14 1
            14   14  15 3
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
///
ENTRY       C08403                      Compound
NAME        Glucobrassicanapin;
            4-Pentenyl glucosinolate
FORMULA     C12H21NO9S2
MASS        387.0658
REMARK
DBLINKS     CAS: 19041-10-2
            PubChem: 10599
            ChEBI: 5397
            KNApSAcK: C00001463
            NIKKAJI: J390.322B
ATOM        24
            1   C1y C    21.6883  -16.6010
            2   O2x O    20.5399  -17.2657
            3   C1y C    22.8367  -17.2715
            4   S2a S    21.6707  -15.1612
            5   C1y C    20.5399  -18.5832
            6   C1y C    22.8308  -18.5889
            7   O1a O    23.9793  -16.6127
            8   C2c C    21.6824  -13.8380
            9   C1y C    21.6824  -19.2594
            10  C1b C    19.3856  -19.2768
            11  O1a O    23.9734  -19.2710
            12  N2b N    22.8250  -13.1618
            13  C1b C    20.4233  -13.1092
            14  O1a O    21.6707  -20.5826
            15  O1a O    18.2315  -18.6239
            16  O2a O    23.9677  -12.4913
            17  C1b C    19.1642  -13.8321
            18  S4a S    25.2151  -13.4299
            19  C1b C    17.8934  -13.0975
            20  O1d O    26.2878  -12.2115
            21  O1d O    24.1134  -14.5783
            22  O1d O    26.5092  -14.2402
            23  C2b C    16.6341  -13.8263
            24  C2a C    15.3750  -13.0918
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 1
            23   23  24 2
            24    6   9 1
///
ENTRY       C08404                      Compound
NAME        Glucocapparin;
            Methyl glucosinolate
FORMULA     C8H15NO9S2
MASS        333.0188
REMARK
DBLINKS     CAS: 497-77-8
            PubChem: 10600
            ChEBI: 5399
            KNApSAcK: C00001465
            NIKKAJI: J984.684K
ATOM        20
            1   C1y C    20.2406  -16.6312
            2   O2x O    19.0726  -17.3030
            3   C1y C    21.4030  -17.3087
            4   S2a S    20.2232  -15.1770
            5   C1y C    19.0726  -18.6520
            6   C1y C    21.3971  -18.6579
            7   O1a O    22.5593  -16.6429
            8   C2c C    20.2348  -13.8397
            9   C1y C    20.2348  -19.3237
            10  C1b C    17.9104  -19.3412
            11  O1a O    22.5535  -19.3354
            12  N2b N    21.3913  -13.1563
            13  C1a C    19.0667  -13.1622
            14  O1a O    20.2232  -20.6670
            15  O1a O    16.7306  -18.6813
            16  O2a O    22.5476  -12.4788
            17  S4a S    23.8090  -13.4191
            18  O1d O    24.9013  -12.1926
            19  O1d O    22.6878  -14.5871
            20  O1d O    25.1174  -14.2426
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 2
            19   17  20 1
            20    6   9 1
///
ENTRY       C08405                      Compound
NAME        Glucocheirolin;
            3-Methylsufonylpropyl glucosinolate
FORMULA     C11H21NO11S3
MASS        439.0277
REMARK
DBLINKS     CAS: 15592-36-6
            PubChem: 10601
            ChEBI: 5400
            KNApSAcK: C00001466
            NIKKAJI: J317.922B
ATOM        26
            1   C1y C    21.7242  -16.5975
            2   S2a S    21.7065  -15.1599
            3   O2x O    20.5730  -17.2519
            4   C1y C    22.8694  -17.2577
            5   C2c C    21.7125  -13.8451
            6   C1y C    20.5730  -18.5783
            7   C1y C    22.8636  -18.5842
            8   O1a O    24.0031  -16.6092
            9   C1b C    20.4561  -13.1264
            10  N2b N    22.8577  -13.1672
            11  C1y C    21.7182  -19.2445
            12  C1b C    19.4276  -19.2621
            13  O1a O    23.9973  -19.2561
            14  C1b C    19.1997  -13.8393
            15  O2a O    23.9914  -12.5011
            16  O1a O    21.7065  -20.5652
            17  O1a O    18.2765  -18.6076
            18  C1b C    17.9433  -13.1206
            19  S4a S    25.2361  -13.4302
            20  S4a S    16.6754  -13.8334
            21  O1d O    26.3054  -12.2149
            22  O1d O    24.1375  -14.5756
            23  O1d O    26.5333  -14.2425
            24  C1a C    15.4190  -13.0972
            25  O1d O    17.7155  -14.8618
            26  O1d O    15.6527  -14.8618
BOND        26
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   20  25 2
            25   20  26 2
            26    7  11 1
///
ENTRY       C08406                      Compound
NAME        Glucocleomin;
            2-Hydroxy-2-methylbutyl glucosinolate
FORMULA     C12H23NO10S2
MASS        405.0763
REMARK
DBLINKS     CAS: 36286-64-3
            PubChem: 10602
            ChEBI: 5401
            KNApSAcK: C00001467
            NIKKAJI: J1.240.473E
ATOM        25
            1   C1y C    21.0934  -16.6194
            2   S2a S    21.0758  -15.1839
            3   O2x O    19.9438  -17.2789
            4   C1y C    22.2313  -17.2847
            5   C2c C    21.0874  -13.8710
            6   C1y C    19.9438  -18.5978
            7   C1y C    22.2255  -18.6094
            8   O1a O    23.3751  -16.6311
            9   C1b C    19.8270  -13.1414
            10  N2b N    22.2196  -13.1998
            11  C1y C    21.0874  -19.2630
            12  C1b C    18.7999  -19.2804
            13  O1a O    23.3692  -19.2747
            14  C1d C    18.5666  -13.8650
            15  O2a O    23.3634  -12.5288
            16  O1a O    21.0758  -20.5876
            17  O1a O    17.6446  -18.6328
            18  C1b C    17.3002  -13.1356
            19  C1a C    19.3019  -15.1431
            20  O1a O    17.5045  -14.9097
            21  S4a S    24.6005  -13.4565
            22  C1a C    16.0455  -13.8710
            23  O1d O    25.6743  -12.2487
            24  O1d O    23.5034  -14.6063
            25  O1d O    25.8902  -14.2678
BOND        25
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   14  20 1 #Up
            20   15  21 1
            21   18  22 1
            22   21  23 2
            23   21  24 2
            24   21  25 1
            25    7  11 1
///
ENTRY       C08407                      Compound
NAME        Glucocochlearin;
            1-Methylpropyl glucosinolate
FORMULA     C11H21NO9S2
MASS        375.0658
REMARK
PATHWAY     ko00966  Glucosinolate biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 499-24-1
            PubChem: 10603
            ChEBI: 5402
            KNApSAcK: C00001468
            NIKKAJI: J2.359.684I
ATOM        23
            1   C1y C    20.4868  -16.8522
            2   S2a S    20.4693  -15.4235
            3   O2x O    19.3263  -17.5230
            4   C1y C    21.6298  -17.5287
            5   C2c C    20.4810  -14.0997
            6   C1y C    19.3263  -18.8466
            7   C1y C    21.6239  -18.8526
            8   O1a O    22.7786  -16.8639
            9   N2b N    21.6182  -13.4232
            10  C1c C    19.2155  -13.3649
            11  C1y C    20.4810  -19.5174
            12  C1b C    18.1832  -19.5348
            13  O1a O    22.7727  -19.5290
            14  O2a O    22.7670  -12.7527
            15  C1b C    17.9443  -14.0939
            16  C1a C    19.2272  -11.9012
            17  O1a O    20.4693  -20.8470
            18  O1a O    17.0227  -18.8759
            19  S4a S    24.0091  -13.6857
            20  C1a C    16.6728  -13.3591
            21  O1d O    25.0879  -12.4728
            22  O1d O    22.9011  -14.8345
            23  O1d O    25.3037  -14.4963
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Down
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23    7  11 1
///
ENTRY       C08408                      Compound
NAME        Glucoconringiin;
            2-Hydroxy-2-methylpropyl glucosinolate
FORMULA     C11H21NO10S2
MASS        391.0607
REMARK
DBLINKS     CAS: 28463-28-7
            PubChem: 10604
            ChEBI: 5403
            KNApSAcK: C00001469
            NIKKAJI: J1.240.474C
ATOM        24
            1   C1y C    20.4344  -16.6179
            2   C1y C    21.5759  -17.2876
            3   O2x O    19.2756  -17.2817
            4   S2a S    20.4169  -15.1795
            5   C1y C    21.5700  -18.6095
            6   O1a O    22.7231  -16.6295
            7   C1y C    19.2756  -18.6037
            8   C2c C    20.4228  -13.8577
            9   C1y C    20.4285  -19.2735
            10  O1a O    22.7172  -19.2850
            11  C1b C    18.1341  -19.2909
            12  N2b N    21.5642  -13.1820
            13  C1b C    19.1650  -13.1239
            14  O1a O    20.4169  -20.5953
            15  O1a O    16.9753  -18.6387
            16  O2a O    22.7114  -12.5181
            17  C1d C    17.8896  -13.8518
            18  S4a S    23.9576  -13.4500
            19  C1a C    17.9012  -15.3077
            20  C1a C    16.6318  -14.5739
            21  O1a O    16.6201  -13.1180
            22  O1d O    25.0291  -12.2329
            23  O1d O    22.8454  -14.5972
            24  O1d O    25.2446  -14.2595
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   18  23 2
            23   18  24 1
            24    7   9 1
///
ENTRY       C08409                      Compound
NAME        Glucoerucin;
            4-Methylthiobutyl glucosinolate
FORMULA     C12H23NO9S3
MASS        421.0535
REMARK
REACTION    R08671
PATHWAY     ko00966  Glucosinolate biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.8.2.-
DBLINKS     CAS: 21973-56-8
            PubChem: 10605
            ChEBI: 5404
            KNApSAcK: C00007344
            NIKKAJI: J225.496D
ATOM        25
            1   C1y C    22.3408  -16.6054
            2   O2x O    21.1943  -17.2689
            3   S2a S    22.3233  -15.1679
            4   C1y C    23.4816  -17.2746
            5   C1y C    21.1943  -18.5899
            6   C2c C    22.3292  -13.8467
            7   C1y C    23.4757  -18.5958
            8   O1a O    24.6281  -16.6171
            9   C1y C    22.3349  -19.2593
            10  C1b C    20.0419  -19.2767
            11  C1b C    21.0721  -13.1250
            12  N2b N    23.4700  -13.1716
            13  O1a O    24.6222  -19.2709
            14  O1a O    22.3233  -20.5805
            15  O1a O    18.8838  -18.6248
            16  C1b C    19.8149  -13.8408
            17  O2a O    24.6165  -12.5022
            18  C1b C    18.5521  -13.1134
            19  S4a S    25.8619  -13.4393
            20  C1b C    17.2892  -13.8351
            21  O1d O    26.9328  -12.2229
            22  O1d O    24.7561  -14.5858
            23  O1d O    27.1481  -14.2483
            24  S2a S    16.0321  -13.1077
            25  C1a C    14.7691  -13.8408
BOND        25
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25    7   9 1
///
ENTRY       C08410                      Compound
NAME        Glucoerysolin;
            4-Methylsulfonylbutyl glucosinolate
FORMULA     C12H23NO11S3
MASS        453.0433
REMARK
DBLINKS     CAS: 74542-16-8
            PubChem: 10606
            ChEBI: 5405
            KNApSAcK: C00001471
            NIKKAJI: J285.445G
ATOM        27
            1   C1y C    22.2890  -16.6598
            2   O2x O    21.1400  -17.3189
            3   S2a S    22.2716  -15.2308
            4   C1y C    23.4264  -17.3249
            5   C1y C    21.1400  -18.6371
            6   C2c C    22.2774  -13.9069
            7   C1y C    23.4206  -18.6430
            8   O1a O    24.5696  -16.6714
            9   C1y C    22.2833  -19.3020
            10  C1b C    19.9968  -19.3196
            11  C1b C    21.0233  -13.1894
            12  N2b N    23.4147  -13.2361
            13  O1a O    24.5637  -19.3137
            14  O1a O    22.2716  -20.6261
            15  O1a O    18.8420  -18.6663
            16  C1b C    19.7635  -13.9010
            17  O2a O    24.5580  -12.5771
            18  C1b C    18.5095  -13.1777
            19  S4a S    25.7944  -13.5044
            20  C1b C    17.2554  -13.8953
            21  O1d O    26.8676  -12.2912
            22  O1d O    24.6980  -14.6417
            23  O1d O    27.0835  -14.3093
            24  S4a S    16.0016  -13.1720
            25  C1a C    14.7475  -13.9010
            26  O1d O    17.0339  -12.1395
            27  O1d O    14.9691  -12.1395
BOND        27
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25   24  26 2
            26   24  27 2
            27    7   9 1
///
ENTRY       C08411                      Compound
NAME        Glucoiberin;
            3-Methylsulfinylpropyl glucosinolate
FORMULA     C11H21NO10S3
MASS        423.0328
REMARK
DBLINKS     CAS: 554-88-1
            PubChem: 10607
            ChEBI: 5406
            KNApSAcK: C00007343
            NIKKAJI: J398.664K
ATOM        25
            1   C1y C    21.6773  -16.6156
            2   O2x O    20.5310  -17.2767
            3   S2a S    21.6599  -15.1826
            4   C1y C    22.8239  -17.2824
            5   C1y C    20.5310  -18.6045
            6   C2c C    21.6716  -13.8607
            7   C1y C    22.8179  -18.6103
            8   O1a O    23.9645  -16.6273
            9   C1y C    21.6716  -19.2714
            10  C1b C    19.3787  -19.2888
            11  N2b N    22.8122  -13.1881
            12  C1b C    20.4139  -13.1413
            13  O1a O    23.9587  -19.2831
            14  O1a O    21.6599  -20.5933
            15  O1a O    18.2262  -18.6337
            16  O2a O    23.9528  -12.5153
            17  C1b C    19.1563  -13.8549
            18  S4a S    25.1928  -13.4454
            19  C1b C    17.8986  -13.1353
            20  O1d O    26.2750  -12.2346
            21  O1d O    24.0932  -14.5977
            22  O1d O    26.4914  -14.2642
            23  S4a S    16.6295  -13.8490
            24  C1a C    15.3718  -13.1061
            25  O1d O    16.6469  -15.3054
BOND        25
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 2
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24   23  25 2
            25    7   9 1
///
ENTRY       C08412                      Compound
NAME        Glucoiberverin;
            3-Methylthiopropyl glucosinolate
FORMULA     C11H21NO9S3
MASS        407.0378
REMARK
REACTION    R08669
PATHWAY     ko00966  Glucosinolate biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.8.2.-
DBLINKS     CAS: 26888-03-9
            PubChem: 10608
            ChEBI: 5407
            KNApSAcK: C00001473
            NIKKAJI: J700.062F
ATOM        24
            1   C1y C    21.6545  -16.6028
            2   O2x O    20.5010  -17.2705
            3   C1y C    22.8078  -17.2762
            4   S2a S    21.6368  -15.1566
            5   C1y C    20.5010  -18.5937
            6   C1y C    22.8019  -18.5996
            7   O1a O    23.9556  -16.6146
            8   C2c C    21.6485  -13.8275
            9   C1y C    21.6485  -19.2670
            10  C1b C    19.3416  -19.2847
            11  O1a O    23.9497  -19.2788
            12  N2b N    22.7962  -13.1483
            13  C1b C    20.3838  -13.1014
            14  O1a O    21.6368  -20.6020
            15  O1a O    18.1823  -18.6347
            16  O2a O    23.9439  -12.4750
            17  C1b C    19.1191  -13.8216
            18  S4a S    25.1969  -13.4176
            19  C1b C    17.8427  -13.0955
            20  O1d O    26.2743  -12.1939
            21  O1d O    24.0902  -14.5711
            22  O1d O    26.4967  -14.2315
            23  S2a S    16.6499  -13.7939
            24  C1a C    15.4201  -13.0941
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22    6   9 1
            23   19  23 1
            24   23  24 1
///
ENTRY       C08413                      Compound
NAME        Glucolepidiin;
            Ethyl glucosinolate
FORMULA     C9H17NO9S2
MASS        347.0345
REMARK
DBLINKS     CAS: 101144-39-2
            PubChem: 10609
            KNApSAcK: C00001474
            NIKKAJI: J2.766.013D
ATOM        21
            1   C1y C    20.2489  -16.6065
            2   O2x O    19.0785  -17.2876
            3   C1y C    21.4191  -17.2935
            4   S2a S    20.2313  -15.1509
            5   C1y C    19.0785  -18.6269
            6   C1y C    21.4075  -18.6326
            7   O1a O    22.5718  -16.6182
            8   C2c C    20.2430  -13.8061
            9   C1y C    20.2430  -19.3023
            10  C1b C    17.9141  -19.3196
            11  O1a O    22.5661  -19.3139
            12  N2b N    21.4016  -13.1248
            13  C1b C    19.0785  -13.1365
            14  O1a O    20.2313  -20.6587
            15  O1a O    16.7380  -18.6559
            16  O2a O    22.5602  -12.4437
            17  C1a C    17.9141  -13.8061
            18  S4a S    23.8236  -13.3926
            19  O1d O    24.9240  -12.1526
            20  O1d O    22.7116  -14.5571
            21  O1d O    25.1453  -14.2137
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   18  19 2
            19   18  20 2
            20   18  21 1
            21    6   9 1
///
ENTRY       C08414                      Compound
NAME        Glucolimnanthin
FORMULA     C15H20NO10S2
MASS        438.0529
DBLINKS     CAS: 111810-95-8
            PubChem: 10610
            ChEBI: 5409
            KNApSAcK: C00001475
            NIKKAJI: J1.494.942I
ATOM        28
            1   C1y C     0.4276   -0.5483
            2   S2a S     0.4172    0.2931
            3   O2x O    -0.2483   -0.9379
            4   C1y C     1.0966   -0.9414
            5   C2c C     0.4241    1.0655
            6   C1y C    -0.2483   -1.7138
            7   C1y C     1.0931   -1.7172
            8   O1a O     1.7655   -0.5552
            9   C1b C    -0.3172    1.4897
            10  N2b N     1.0897    1.4621
            11  C1y C     0.4241   -2.1069
            12  C1b C    -0.9241   -2.1172
            13  O1a O     1.7621   -2.1138
            14  C8y C    -1.0552    1.0690
            15  O2a O     1.7586    1.8552
            16  O1a O     0.4172   -2.8828
            17  O1a O    -1.6000   -1.7310
            18  C8x C    -1.7966    1.4966
            19  C8x C    -1.0517    0.2172
            20  S4a S     2.4862    1.3069
            21  C8y C    -2.5345    1.0621
            22  C8x C    -1.7897   -0.2172
            23  O1d O     3.1207    2.0172
            24  O1d O     1.8414    0.6345
            25  O1d O     3.2483    0.8310 #-
            26  C8x C    -2.5310    0.2069
            27  O2a O    -3.2724    1.5000
            28  C1a C    -4.0103    1.0690
BOND        29
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 2
            18   14  19 1
            19   15  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 2
            23   20  24 2
            24   20  25 1
            25   21  26 2
            26   21  27 1
            27   27  28 1
            28    7  11 1
            29   22  26 1
///
ENTRY       C08415                      Compound
NAME        Gluconapin;
            3-Butenylglucosinolate
FORMULA     C11H19NO9S2
MASS        373.0501
REMARK
DBLINKS     CAS: 19041-09-9
            PubChem: 10611
            ChEBI: 5411
            KNApSAcK: C00007586
            NIKKAJI: J640.783H
ATOM        23
            1   C1y C    21.0645  -16.5596
            2   O2x O    19.9115  -17.2235
            3   S2a S    21.0471  -15.1154
            4   C1y C    22.2177  -17.2294
            5   C1y C    19.9115  -18.5572
            6   C2c C    21.0528  -13.7876
            7   C1y C    22.2118  -18.5629
            8   O1a O    23.3649  -16.5712
            9   C1y C    21.0588  -19.2211
            10  C1b C    18.7467  -19.2385
            11  N2b N    22.2060  -13.1119
            12  C1b C    19.7890  -13.0595
            13  O1a O    23.3590  -19.2327
            14  O1a O    21.0471  -20.5605
            15  O1a O    17.5935  -18.5862
            16  O2a O    23.3533  -12.4306
            17  C1b C    18.5195  -13.7759
            18  S4a S    24.5995  -13.3740
            19  C2b C    17.2557  -13.0479
            20  O1d O    25.6769  -12.1511
            21  O1d O    23.4930  -14.5272
            22  O1d O    25.9099  -14.1894
            23  C2a C    16.0444  -13.7467
BOND        23
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 2
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 2
            23    7   9 1
///
ENTRY       C08416                      Compound
NAME        Gluconapoleiferin;
            2-Hydroxy-4-pentenyl glucosinolate
FORMULA     C12H21NO10S2
MASS        403.0607
REMARK
DBLINKS     CAS: 19764-03-5
            PubChem: 10612
            ChEBI: 5412
            KNApSAcK: C00001477
            NIKKAJI: J390.321D
ATOM        25
            1   C1y C    21.7180  -16.6160
            2   S2a S    21.7005  -15.1824
            3   O2x O    20.5710  -17.2773
            4   C1y C    22.8650  -17.2831
            5   C2c C    21.7063  -13.8599
            6   C1y C    20.5710  -18.6057
            7   C1y C    22.8590  -18.6115
            8   O1a O    24.0060  -16.6277
            9   C1b C    20.4481  -13.1343
            10  N2b N    22.8533  -13.1870
            11  C1y C    21.7122  -19.2668
            12  C1b C    19.4182  -19.2845
            13  O1a O    24.0001  -19.2786
            14  C1c C    19.1900  -13.8482
            15  O2a O    23.9943  -12.5140
            16  O1a O    21.7005  -20.5952
            17  O1a O    18.2655  -18.6349
            18  C1b C    17.9320  -13.1225
            19  O1a O    19.1959  -15.3052
            20  S4a S    25.2348  -13.4445
            21  C2b C    16.6679  -13.8482
            22  O1d O    26.3058  -12.2332
            23  O1d O    24.1347  -14.5972
            24  O1d O    26.5339  -14.2578
            25  C2a C    15.4099  -13.1168
BOND        25
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   18  21 1
            21   20  22 2
            22   20  23 2
            23   20  24 1
            24   21  25 2
            25    7  11 1
///
ENTRY       C08417                      Compound
NAME        Gluconasturtiin;
            2-Phenylethyl glucosinolate
FORMULA     C15H21NO9S2
MASS        423.0658
REMARK
PATHWAY     ko00966  Glucosinolate biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 499-30-9
            PubChem: 10613
            ChEBI: 5413
            KNApSAcK: C00007350
            NIKKAJI: J390.323K
ATOM        27
            1   C1y C    21.6817  -17.2125
            2   S2a S    21.6642  -15.7910
            3   O2x O    20.5341  -17.8766
            4   C1y C    22.8177  -17.8823
            5   C2c C    21.6758  -14.4685
            6   C1y C    20.5341  -19.1931
            7   C1y C    22.8118  -19.1988
            8   O1a O    23.9594  -17.2241
            9   C1b C    20.4176  -13.7462
            10  N2b N    22.8060  -13.7987
            11  C1y C    21.6758  -19.8572
            12  C1b C    19.3980  -19.8746
            13  O1a O    23.9536  -19.8689
            14  C1b C    19.1650  -14.4569
            15  O2a O    23.9479  -13.1403
            16  O1a O    21.6642  -21.1795
            17  O1a O    18.2387  -19.2281
            18  C8y C    17.9125  -13.7288
            19  S4a S    25.1828  -14.0666
            20  C8x C    16.6602  -14.4511
            21  C8x C    17.9125  -12.2782
            22  O1d O    26.2548  -12.8548
            23  O1d O    24.0876  -15.2085
            24  O1d O    26.4703  -14.8764
            25  C8x C    15.4017  -13.7288
            26  C8x C    16.6543  -11.5559
            27  C8x C    15.4017  -12.2840
BOND        28
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22   19  23 2
            23   19  24 1
            24   20  25 1
            25   21  26 2
            26   25  27 2
            27    7  11 1
            28   26  27 1
///
ENTRY       C08418                      Compound
NAME        Glucoputranjivin;
            1-Methylethyl glucosinolate
FORMULA     C10H19NO9S2
MASS        361.0501
REMARK
PATHWAY     ko00966  Glucosinolate biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 18432-16-1
            PubChem: 10614
            ChEBI: 5414
            KNApSAcK: C00001479
            NIKKAJI: J2.766.020G
ATOM        22
            1   C1y C    20.2926  -16.8777
            2   O2x O    19.1285  -17.5505
            3   C1y C    21.4391  -17.5563
            4   S2a S    20.2751  -15.4389
            5   C1y C    19.1285  -18.8725
            6   C1y C    21.4332  -18.8784
            7   O1a O    22.5915  -16.8894
            8   C2c C    20.2868  -14.1110
            9   C1y C    20.2868  -19.5453
            10  C1b C    17.9821  -19.5627
            11  O1a O    22.5855  -19.5570
            12  N2b N    21.4274  -13.4324
            13  C1c C    19.0232  -13.3856
            14  O1a O    20.2751  -20.8789
            15  O1a O    16.8179  -18.9017
            16  O2a O    22.5798  -12.7598
            17  C1a C    17.7540  -14.1052
            18  C1a C    19.0291  -11.9116
            19  S4a S    23.8315  -13.6957
            20  O1d O    24.9079  -12.4789
            21  O1d O    22.7202  -14.8480
            22  O1d O    25.1243  -14.5088
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1
            18   16  19 1
            19   19  20 2
            20   19  21 2
            21   19  22 1
            22    6   9 1
///
ENTRY       C08419                      Compound
NAME        Glucoraphanin;
            4-Methylsulfinylbutyl glucosinolate
FORMULA     C12H23NO10S3
MASS        437.0484
REMARK
DBLINKS     CAS: 21414-41-5
            PubChem: 10615
            ChEBI: 5415
            KNApSAcK: C00007545
            NIKKAJI: J398.665I
ATOM        26
            1   C1y C    22.2902  -16.8952
            2   O2x O    21.1332  -17.5613
            3   S2a S    22.2726  -15.4694
            4   C1y C    23.4296  -17.5670
            5   C1y C    21.1332  -18.8760
            6   C2c C    22.2843  -14.1429
            7   C1y C    23.4237  -18.8935
            8   O1a O    24.5690  -16.9069
            9   C1y C    22.2843  -19.5422
            10  C1b C    19.9938  -19.5596
            11  C1b C    21.0280  -13.4243
            12  N2b N    23.4179  -13.4768
            13  O1a O    24.5632  -19.5537
            14  O1a O    22.2726  -20.8744
            15  O1a O    18.8368  -18.9169
            16  C1b C    19.7601  -14.1372
            17  O2a O    24.5573  -12.8050
            18  C1b C    18.5038  -13.4069
            19  S4a S    25.8019  -13.7341
            20  C1b C    17.2475  -14.1372
            21  O1d O    26.8711  -12.5245
            22  O1d O    24.7033  -14.8851
            23  O1d O    27.0873  -14.5520
            24  S4a S    15.9912  -13.4009
            25  C1a C    14.7351  -14.1255
            26  O1d O    15.9971  -11.9460
BOND        26
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25   24  26 2
            26    7   9 1
///
ENTRY       C08420                      Compound
NAME        Glucoraphenin;
            4-Methylsufinyl-3-butenyl glucosinolate
FORMULA     C12H21NO10S3
MASS        435.0328
REMARK
DBLINKS     CAS: 28463-24-3
            PubChem: 10616
            ChEBI: 5416
            KNApSAcK: C00001481
            NIKKAJI: J732.190B
ATOM        26
            1   C1y C    22.2902  -16.8952
            2   O2x O    21.1332  -17.5613
            3   S2a S    22.2726  -15.4694
            4   C1y C    23.4296  -17.5670
            5   C1y C    21.1332  -18.8760
            6   C2c C    22.2843  -14.1429
            7   C1y C    23.4237  -18.8935
            8   O1a O    24.5690  -16.9069
            9   C1y C    22.2843  -19.5422
            10  C1b C    19.9938  -19.5596
            11  C1b C    21.0280  -13.4243
            12  N2b N    23.4179  -13.4768
            13  O1a O    24.5632  -19.5537
            14  O1a O    22.2726  -20.8744
            15  O1a O    18.8368  -18.9169
            16  C1b C    19.7601  -14.1372
            17  O2a O    24.5573  -12.8050
            18  C2b C    18.5038  -13.4069
            19  S4a S    25.8019  -13.7341
            20  C2b C    17.2475  -14.1372
            21  O1d O    26.8711  -12.5245
            22  O1d O    24.7033  -14.8851
            23  O1d O    27.0873  -14.5520
            24  S4a S    15.9912  -13.4009
            25  C1a C    14.7351  -14.1255
            26  O1d O    15.9971  -11.9460
BOND        26
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25   24  26 2
            26    7   9 1
///
ENTRY       C08422                      Compound
NAME        4-Hydroxyglucobrassicin
FORMULA     C16H19N2O10S2
MASS        463.0481
DBLINKS     CAS: 83327-20-2
            PubChem: 10617
            ChEBI: 1865
            KNApSAcK: C00000127
            NIKKAJI: J390.325G
ATOM        30
            1   C8y C    -1.2759    1.8690
            2   C8y C    -0.4724    1.5931
            3   C8y C    -1.2586    2.7241
            4   C8y C    -2.0172    1.4586
            5   C1b C    -0.4724    0.7448
            6   C8x C     0.0448    2.2759
            7   N4x N    -0.4483    2.9759
            8   C8x C    -1.9931    3.1586
            9   C8x C    -2.7483    1.8931
            10  O1a O    -2.0241    0.5966
            11  C2c C     0.2621    0.3207
            12  C8x C    -2.7379    2.7448
            13  S2a S     0.2586   -0.4517
            14  N2b N     0.9345    0.7138
            15  C1y C     0.2724   -1.2931
            16  O2a O     1.6069    1.1103
            17  O2x O    -0.4034   -1.6828
            18  C1y C     0.9414   -1.6862
            19  S4a S     2.3345    0.5621
            20  C1y C    -0.4034   -2.4552
            21  C1y C     0.9414   -2.4586
            22  O1a O     1.6138   -1.3000
            23  O1d O     2.9621    1.2724
            24  O1d O     1.6897   -0.1103
            25  O1d O     3.0897    0.0862 #-
            26  C1y C     0.2655   -2.8483
            27  C1b C    -1.0759   -2.8586
            28  O1a O     1.6103   -2.8552
            29  O1a O     0.2586   -3.6241
            30  O1a O    -1.7552   -2.4759
BOND        32
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   15  13 1 #Up
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 2
            23   19  24 2
            24   19  25 1
            25   20  26 1
            26   20  27 1 #Up
            27   21  28 1 #Up
            28   26  29 1 #Down
            29   27  30 1
            30    6   7 1
            31    9  12 1
            32   21  26 1
///
ENTRY       C08423                      Compound
NAME        4-Methoxyglucobrassicin
FORMULA     C17H21N2O10S2
MASS        477.0638
DBLINKS     CAS: 83327-21-3
            PubChem: 10618
            ChEBI: 1890
            KNApSAcK: C00000128
            NIKKAJI: J398.250E
ATOM        31
            1   C8y C    -1.1828    1.8724
            2   C8y C    -0.3793    1.5966
            3   C8y C    -1.1690    2.7276
            4   C8y C    -1.9276    1.4586
            5   C1b C    -0.3724    0.7414
            6   C8x C     0.1345    2.2793
            7   N4x N    -0.3552    2.9759
            8   C8x C    -1.9000    3.1621
            9   C8x C    -2.6586    1.8966
            10  O2a O    -1.9345    0.6000
            11  C2c C     0.3552    0.3103
            12  C8x C    -2.6483    2.7483
            13  C1a C    -2.6793    0.1793
            14  S2a S     0.3483   -0.4621
            15  N2b N     1.0207    0.7034
            16  C1y C     0.3586   -1.3035
            17  O2a O     1.6931    1.1000
            18  O2x O    -0.3172   -1.6931
            19  C1y C     1.0345   -1.6965
            20  S4a S     2.4207    0.5517
            21  C1y C    -0.3172   -2.4655
            22  C1y C     1.0241   -2.4690
            23  O1a O     1.7000   -1.3103
            24  O1d O     3.0517    1.2621
            25  O1d O     1.7759   -0.1207
            26  O1d O     3.1793    0.0759 #-
            27  C1y C     0.3552   -2.8586
            28  C1b C    -0.9897   -2.8690
            29  O1a O     1.6965   -2.8655
            30  O1a O     0.3483   -3.6345
            31  O1a O    -1.6655   -2.4897
BOND        33
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   11  15 2
            15   16  14 1 #Up
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 2
            24   20  25 2
            25   20  26 1
            26   21  27 1
            27   21  28 1 #Up
            28   22  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31    6   7 1
            32    9  12 1
            33   22  27 1
///
ENTRY       C08424                      Compound
NAME        Neoglucobrassicin;
            1-Methoxy-3-indolylmethyl glucosinolate
FORMULA     C17H22N2O10S2
MASS        478.0716
REMARK
DBLINKS     CAS: 5187-84-8
            PubChem: 10619
            ChEBI: 27506
            KNApSAcK: C00000126
            NIKKAJI: J390.324I
ATOM        31
            1   C8y C    18.5297  -13.7470
            2   C8y C    18.5588  -12.3138
            3   C8y C    19.8929  -14.2188
            4   C8x C    17.2772  -14.4520
            5   N4y N    19.9279  -11.8886
            6   C8x C    17.3179  -11.5683
            7   C8x C    20.7667  -13.0655
            8   C1b C    19.8987  -15.6636
            9   C8x C    16.0422  -13.7120
            10  O2a O    19.9279  -10.4497
            11  C8x C    16.0654  -12.2731
            12  C2c C    21.1395  -16.3918
            13  C1a C    21.1862   -9.7216
            14  S2a S    21.1279  -17.7026
            15  N2b N    22.2698  -15.7277
            16  C1y C    21.1512  -19.1241
            17  O2a O    23.3998  -15.0636
            18  O2x O    20.0093  -19.7765
            19  C1y C    22.2814  -19.7823
            20  S4a S    24.6290  -15.9841
            21  C1y C    20.0093  -21.0931
            22  C1y C    22.2755  -21.0988
            23  O1a O    23.4115  -19.1357
            24  O1d O    25.6893  -14.7840
            25  O1d O    23.5397  -17.1258
            26  O1d O    25.9106  -16.7879
            27  C1y C    21.1395  -21.7455
            28  C1b C    18.8676  -21.7629
            29  O1a O    23.4057  -21.7572
            30  O1a O    21.1279  -23.0680
            31  O1a O    17.7200  -21.1222
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   16  14 1 #Up
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 2
            24   20  25 2
            25   20  26 1
            26   21  27 1
            27   21  28 1 #Up
            28   22  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31    5   7 1
            32    9  11 1
            33   22  27 1
///
ENTRY       C08425                      Compound
NAME        Progoitrin;
            2(R)-2-Hydroxy-3-butenyl glucosinolate;
            Glucorapiferin
FORMULA     C11H19NO10S2
MASS        389.045
REMARK
DBLINKS     CAS: 585-95-5
            PubChem: 10620
            ChEBI: 8454
            KNApSAcK: C00001486
            NIKKAJI: J181.341B
ATOM        24
            1   C1y C    21.1109  -16.5781
            2   S2a S    21.0933  -15.1378
            3   O2x O    19.9562  -17.2429
            4   C1y C    22.2597  -17.2486
            5   C2c C    21.1050  -13.8140
            6   C1y C    19.9562  -18.5665
            7   C1y C    22.2537  -18.5724
            8   O1a O    23.4027  -16.5898
            9   C1b C    19.8455  -13.0909
            10  N2b N    22.2480  -13.1376
            11  C1y C    21.1050  -19.2372
            12  C1b C    18.8075  -19.2546
            13  O1a O    23.3967  -19.2488
            14  C1c C    18.5859  -13.8081
            15  O2a O    23.3910  -12.4728
            16  O1a O    21.0933  -20.5608
            17  O1a O    17.6530  -18.6015
            18  C2b C    17.3148  -13.0793
            19  O1a O    18.5917  -15.2660
            20  S4a S    24.6388  -13.4058
            21  C2a C    16.0551  -13.8081
            22  O1d O    25.7118  -12.1870
            23  O1d O    23.5368  -14.5546
            24  O1d O    25.9334  -14.2163
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   18  21 2
            21   20  22 2
            22   20  23 2
            23   20  24 1
            24    7  11 1
///
ENTRY       C08426                      Compound
NAME        Sinalbin;
            p-Hydroxybenzyl glucosinolate
FORMULA     C14H19NO10S2
MASS        425.045
REMARK
REACTION    R08662
PATHWAY     ko00966  Glucosinolate biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.8.2.-
DBLINKS     CAS: 20196-67-2
            PubChem: 10621
            KNApSAcK: C00001487
            NIKKAJI: J493.608F
ATOM        27
            1   C1y C    21.6818  -16.6473
            2   S2a S    21.6585  -15.2201
            3   O2x O    20.5343  -17.3054
            4   C1y C    22.8235  -17.3113
            5   C2c C    21.6701  -13.9037
            6   C1y C    20.5343  -18.6276
            7   C1y C    22.8176  -18.6334
            8   O1a O    23.9593  -16.6589
            9   C1b C    20.4178  -13.1873
            10  N2b N    22.8118  -13.2340
            11  C1y C    21.6701  -19.2916
            12  C1b C    19.3926  -19.3090
            13  O1a O    23.9534  -19.3033
            14  C8y C    19.1656  -13.8980
            15  O2a O    23.9476  -12.5640
            16  O1a O    21.6585  -20.6080
            17  O1a O    18.2394  -18.6567
            18  C8x C    19.1713  -15.3483
            19  C8x C    17.9073  -13.1814
            20  S4a S    25.1883  -13.4961
            21  C8x C    17.9190  -16.0763
            22  C8x C    16.6550  -13.9096
            23  O1d O    26.2542  -12.2845
            24  O1d O    24.0816  -14.6377
            25  O1d O    26.4697  -14.3057
            26  C8y C    16.6609  -15.3599
            27  O1a O    15.4145  -16.0822
BOND        28
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   18  21 2
            21   19  22 1
            22   20  23 2
            23   20  24 2
            24   20  25 1
            25   21  26 1
            26   26  27 1
            27    7  11 1
            28   22  26 2
///
ENTRY       C08427                      Compound
NAME        Sinigrin;
            2-Propenyl glucosinolate
FORMULA     C10H17NO9S2
MASS        359.0345
REMARK
DBLINKS     CAS: 3952-98-5
            PubChem: 10622
            ChEBI: 9162
            KNApSAcK: C00001488
            NIKKAJI: J9.587G
ATOM        22
            1   C1y C    20.4120  -16.6060
            2   O2x O    19.2480  -17.2694
            3   C1y C    21.5583  -17.2751
            4   S2a S    20.3887  -15.1569
            5   C1y C    19.2480  -18.6019
            6   C1y C    21.5524  -18.6078
            7   O1a O    22.7047  -16.6176
            8   C2c C    20.4060  -13.8360
            9   C1y C    20.4060  -19.2712
            10  C1b C    18.0959  -19.2886
            11  O1a O    22.6989  -19.2828
            12  N2b N    21.5467  -13.1551
            13  C1b C    19.1318  -13.1085
            14  O1a O    20.3887  -20.6037
            15  O1a O    16.9379  -18.6311
            16  O2a O    22.6930  -12.4801
            17  C2b C    17.8690  -13.8244
            18  S4a S    23.9442  -13.4227
            19  C2a C    16.6004  -13.0852
            20  O1d O    25.0266  -12.2008
            21  O1d O    22.8328  -14.5750
            22  O1d O    25.2419  -14.2375
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22    6   9 1
///
ENTRY       C08428                      Compound
NAME        (N-Sulfoindol-3-yl)methylglucosinolate
FORMULA     C16H20N2O12S3
MASS        528.0178
REMARK
DBLINKS     CAS: 29702-28-1
            PubChem: 10623
            ChEBI: 27842
            KNApSAcK: C00001489
            NIKKAJI: J2.766.022C
ATOM        33
            1   C8y C    18.5450  -14.1988
            2   C8y C    18.5684  -12.7486
            3   C8y C    19.9132  -14.6666
            4   C8x C    17.2820  -14.9005
            5   N4y N    19.9483  -12.3218
            6   C8x C    17.3288  -12.0120
            7   C8x C    20.7787  -13.5088
            8   C1b C    19.9132  -15.9647
            9   C8x C    16.0425  -14.1579
            10  S4a S    19.9483  -10.8776
            11  C8x C    16.0659  -12.7137
            12  C2c C    21.0417  -16.6253
            13  O1d O    19.9426   -9.4275
            14  O1d O    18.4924  -10.8717
            15  O1d O    21.3985  -10.8776
            16  S2a S    21.0300  -17.9353
            17  N2b N    22.1761  -15.9530
            18  C1y C    21.0476  -19.3618
            19  O2a O    23.3105  -15.2864
            20  O2x O    19.9015  -20.0226
            21  C1y C    22.1878  -20.0284
            22  S4a S    24.5443  -16.2162
            23  C1y C    19.9015  -21.3383
            24  C1y C    22.1819  -21.3441
            25  O1a O    23.3222  -19.3735
            26  O1d O    25.6084  -15.0115
            27  O1d O    23.4450  -17.3563
            28  O1d O    25.8307  -17.0230
            29  C1y C    21.0417  -22.0049
            30  C1b C    18.7613  -22.0224
            31  O1a O    23.3163  -22.0166
            32  O1a O    21.0300  -23.3204
            33  O1a O    17.6095  -21.3675
BOND        35
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 2
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   12  17 2
            17   18  16 1 #Up
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1 #Down
            25   22  26 2
            26   22  27 2
            27   22  28 1
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1 #Up
            31   29  32 1 #Down
            32   30  33 1
            33    5   7 1
            34    9  11 1
            35   24  29 1
///
ENTRY       C08429                      Compound
NAME        Clitidine 5'-phosphate
FORMULA     C11H15N2O9P
MASS        350.0515
DBLINKS     CAS: 65411-71-4
            PubChem: 10624
            KNApSAcK: C00001493
            NIKKAJI: J2.766.033I
ATOM        23
            1   C1y C     0.1793   -0.1207
            2   N4y N     0.8897    0.2931
            3   O2x O    -0.4931    0.3655
            4   C1y C    -0.0828   -0.9103
            5   C8x C     1.6069   -0.1172
            6   C8x C     0.8931    1.1207
            7   C1y C    -1.1690   -0.1207
            8   C1y C    -0.9103   -0.9103
            9   O1a O     0.5034   -1.4966
            10  C8y C     2.3241    0.2931
            11  C8x C     1.6103    1.5379
            12  C1b C    -1.8828    0.2862
            13  O1a O    -1.5069   -1.4966
            14  C8y C     2.3241    1.1207
            15  C6a C     3.0414   -0.1172
            16  O2b O    -2.6000   -0.1276
            17  N2a N     3.0414    1.5448
            18  O6a O     3.7586    0.2931
            19  O6a O     3.0379   -0.9483
            20  P1b P    -3.4310   -0.1207
            21  O1c O    -4.2586   -0.1172
            22  O1c O    -3.4345   -0.9517
            23  O1c O    -3.4345    0.7069
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 2
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    7   8 1
            24   11  14 1
///
ENTRY       C08430                      Compound
NAME        Convicine
FORMULA     C10H15N3O8
MASS        305.0859
DBLINKS     CAS: 19286-37-4
            PubChem: 10625
            KNApSAcK: C00001494
            NIKKAJI: J10.001C
ATOM        21
            1   C8y C     1.2241    0.7586
            2   O2a O     0.5379    1.1552
            3   C8y C     1.2207   -0.0345
            4   C8y C     1.9103    1.1552
            5   C1y C    -0.6000    0.1759
            6   N4x N     1.9035   -0.4345
            7   N1a N     0.5345   -0.4276
            8   N4x N     2.6000    0.7552
            9   O5x O     1.9138    1.9448
            10  O2x O    -1.2931    0.5759
            11  C1y C    -0.6034   -0.6207
            12  C8y C     2.5966   -0.0414
            13  C1y C    -1.9828    0.1828
            14  C1y C    -1.3000   -1.0172
            15  O1a O     0.0793   -1.0207
            16  O5x O     3.2793   -0.4379
            17  C1y C    -1.9862   -0.6103
            18  C1b C    -2.6759    0.5793
            19  O1a O    -1.3069   -1.8172
            20  O1a O    -2.6793   -1.0103
            21  O1a O    -3.3724    0.1897
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1 #Down
            15   12  16 2
            16   13  17 1
            17   13  18 1 #Up
            18   14  19 1 #Up
            19   17  20 1 #Down
            20   18  21 1
            21    8  12 1
            22   14  17 1
///
ENTRY       C08431                      Compound
NAME        Cordycepin
FORMULA     C10H13N5O3
MASS        251.1018
DBLINKS     CAS: 73-03-0
            PubChem: 10626
            ChEBI: 29014
            KNApSAcK: C00001495
            PDB-CCD: 3AD
            NIKKAJI: J5.255H
ATOM        18
            1   N4y N     0.0517    0.4379
            2   C8y C     0.7448   -0.0138
            3   C1y C    -0.6655    0.0207
            4   C8x C     0.2724    1.2345
            5   C8y C     1.3862    0.5000
            6   N5x N     0.8655   -0.8241
            7   O2x O    -1.3379    0.5103
            8   C1y C    -0.9241   -0.7690
            9   N5x N     1.0966    1.2724
            10  C8y C     2.1517    0.2000
            11  C8x C     1.6310   -1.1207
            12  C1y C    -2.0103    0.0207
            13  C1x C    -1.7552   -0.7690
            14  O1a O    -0.3379   -1.3517
            15  N5x N     2.2724   -0.6103
            16  N1a N     2.7345    0.7966
            17  C1b C    -2.7276    0.4414
            18  O1a O    -3.4448    0.0241
BOND        20
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   17  18 1
            18    5   9 1
            19   11  15 1
            20   12  13 1
///
ENTRY       C08432                      Compound
NAME        Crotonoside;
            Isoguanosine
FORMULA     C10H13N5O5
MASS        283.0917
DBLINKS     CAS: 1818-71-9
            PubChem: 10627
            KNApSAcK: C00001496
            NIKKAJI: J14.939J
ATOM        20
            1   C8y C     0.7690    0.1483
            2   N4y N     0.0759    0.6000
            3   C8y C     1.4103    0.6621
            4   N4x N     0.8931   -0.6621
            5   C1y C    -0.6379    0.1862
            6   C8x C     0.2966    1.3966
            7   N5x N     1.1207    1.4345
            8   C8y C     2.1759    0.3655
            9   C8y C     1.6552   -0.9586
            10  O2x O    -1.3138    0.6724
            11  C1y C    -0.9000   -0.6034
            12  N5x N     2.3000   -0.4448
            13  N1a N     2.7621    0.9586
            14  O5x O     1.8690   -1.7552
            15  C1y C    -1.9862    0.1862
            16  C1y C    -1.7276   -0.6034
            17  O1a O    -0.3138   -1.1897
            18  C1b C    -2.7034    0.6034
            19  O1a O    -2.3207   -1.1897
            20  O1a O    -3.4207    0.1897
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    8  12 2
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   15  18 1 #Up
            18   16  19 1 #Down
            19   18  20 1
            20    6   7 2
            21    9  12 1
            22   15  16 1
///
ENTRY       C08433                      Compound
NAME        Amataine
FORMULA     C43H48N4O6
MASS        716.3574
DBLINKS     CAS: 31148-60-4
            PubChem: 10628
            ChEBI: 2625
            KNApSAcK: C00001684
            3DMET: B02181
            NIKKAJI: J2.766.034G
ATOM        53
            1   C1y C    16.6633  -10.7611
            2   N1y N    16.5289   -9.9644
            3   C1x C    15.7307   -9.8501
            4   C1x C    15.3741  -10.5761
            5   C1x C    17.9095   -9.8118
            6   C1x C    17.2097   -9.4985
            7   C1y C    17.9960  -10.5901
            8   C1z C    17.3821  -11.0459
            9   C1x C    17.6243  -11.7737
            10  C1x C    18.3888  -11.7653
            11  O2x O    18.6196  -11.0326
            12  C1z C    15.9617  -11.1205
            13  C8x C    13.2357  -11.1314
            14  C8x C    13.2480  -11.9105
            15  C8y C    13.9202  -12.2875
            16  C8x C    13.8957  -10.7376
            17  C8y C    14.5637  -11.1147
            18  O2a O    13.9247  -13.0892
            19  C8y C    14.5638  -11.9110
            20  N1y N    15.2342  -12.3369
            21  C1a C    13.2305  -13.4886
            22  C1z C    15.9458  -13.5584
            23  C1x C    16.6417  -13.1501
            24  C1x C    15.2454  -13.1580
            25  C2y C    16.6429  -16.3946
            26  C1z C    15.9340  -16.0105
            27  C8y C    15.2731  -17.2297
            28  C8y C    15.9821  -17.6138
            29  N1x N    16.6727  -17.1946
            30  C8x C    14.5806  -17.6188
            31  C8x C    14.5643  -18.4259
            32  C8x C    15.2457  -18.8435
            33  C8x C    15.9391  -18.4540
            34  C1y C    15.9246  -15.2000
            35  N1y N    15.1573  -14.9516
            36  C1x C    14.6868  -15.6069
            37  C1x C    15.1638  -16.2544
            38  C1y C    15.1379  -14.0184
            39  C1y C    16.6149  -13.9505
            40  C1z C    16.6095  -14.7621
            41  C2y C    17.3154  -15.9539
            42  C1x C    17.2796  -15.1419
            43  C1x C    17.3534  -14.9281
            44  O2x O    17.2901  -13.6963
            45  C1x C    17.7123  -14.2450
            46  C7a C    18.0264  -16.3267
            47  O7a O    18.7037  -15.8933
            48  O6a O    18.0627  -17.1424
            49  C1z C    15.9375  -11.9456
            50  C1y C    16.6240  -12.3660
            51  C1x C    17.3718  -11.9797
            52  O2x O    15.9292  -12.7501
            53  C1a C    19.3917  -16.2917
BOND        66
            1    12   4 1 #Up
            2    12   1 1
            3     6   2 1
            4    27  28 2
            5    28  29 1
            6    29  25 1
            7    26  27 1
            8     2   3 1
            9     3   4 1
            10   27  30 1
            11   30  31 2
            12   31  32 1
            13   32  33 2
            14   33  28 1
            15   13  14 1
            16   14  15 2
            17   17  16 1
            18   16  13 2
            19   26  34 1
            20   34  35 1
            21   35  36 1
            22   36  37 1
            23   26  37 1 #Up
            24    1   2 1
            25   15  18 1
            26   39  40 1
            27    1   8 1
            28   17  19 2
            29   19  15 1
            30   40  34 1
            31   25  41 2
            32   41  42 1
            33   42  40 1
            34    7   5 1
            35   40  43 1 #Down
            36   19  20 1
            37   39  44 1
            38   20  49 1
            39   45  43 1
            40   44  45 1
            41   12  17 1
            42   41  46 1
            43    7   8 1
            44   46  47 1
            45   18  21 1
            46   46  48 2
            47   38  35 1
            48   38  22 1
            49   22  39 1
            50    8   9 1 #Down
            51    9  10 1
            52   10  11 1
            53   22  23 1 #Up
            54   23  50 1
            55   20  24 1
            56   12  49 1
            57   49  50 1
            58   50  51 1
            59   51   8 1
            60   22  24 1 #Down
            61   25  26 1
            62   11   7 1
            63   49  52 1 #Up
            64   52  38 1
            65    5   6 1
            66   47  53 1
///
ENTRY       C08434                      Compound
NAME        6-Methylaminopurine;
            N6-Methyladenine
FORMULA     C6H7N5
MASS        149.0701
DBLINKS     CAS: 443-72-1
            PubChem: 10629
            ChEBI: 28871
            NIKKAJI: J128.125I
ATOM        11
            1   C8y C    23.7300  -17.2900
            2   C8y C    23.7300  -18.6900
            3   C8y C    24.9200  -16.5900
            4   N5x N    22.4000  -16.8700
            5   N4x N    22.4000  -19.1800
            6   N5x N    24.9900  -19.3900
            7   N5x N    26.1800  -17.2900
            8   N1b N    24.9200  -15.1900
            9   C8x C    21.6300  -18.0600
            10  C8x C    26.1800  -18.6900
            11  C1a C    26.1324  -14.4900
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    5   9 1
            11    7  10 1
            12    8  11 1
///
ENTRY       C08435                      Compound
NAME        Triacanthine
FORMULA     C10H13N5
MASS        203.1171
DBLINKS     CAS: 10091-84-6
            PubChem: 10630
            PDB-CCD: L21
            NIKKAJI: J38.554I
ATOM        15
            1   C8y C    27.3415  -20.6723
            2   C8y C    27.3532  -19.2755
            3   N4y N    26.1259  -21.3735
            4   N5x N    28.6680  -21.1222
            5   C8y C    26.1435  -18.5684
            6   N5x N    28.6856  -18.8606
            7   C8x C    24.9162  -20.6606
            8   C1b C    26.1318  -22.7819
            9   C8x C    29.4979  -20.0001
            10  N5x N    24.9278  -19.2580
            11  N1a N    26.1435  -17.1718
            12  C2b C    27.3415  -23.4657
            13  C2c C    27.3415  -24.8623
            14  C1a C    28.5570  -25.5636
            15  C1a C    26.1201  -25.5636
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    8  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15    6   9 2
            16    7  10 2
///
ENTRY       C08437                      Compound
NAME        Vicine
FORMULA     C10H16N4O7
MASS        304.1019
DBLINKS     CAS: 152-93-2
            PubChem: 10631
            KNApSAcK: C00001515
            NIKKAJI: J193.657C
ATOM        21
            1   C8y C     1.2241    0.7586
            2   O2a O     0.5379    1.1552
            3   C8y C     1.2207   -0.0345
            4   C8y C     1.9103    1.1552
            5   C1y C    -0.6034    0.1759
            6   N5x N     1.9069   -0.4345
            7   N1a N     0.5310   -0.4276
            8   N4x N     2.5966    0.7552
            9   O5x O     1.9138    1.9448
            10  O2x O    -1.2931    0.5759
            11  C1y C    -0.6069   -0.6207
            12  C8y C     2.5931   -0.0414
            13  C1y C    -1.9828    0.1828
            14  C1y C    -1.3000   -1.0172
            15  O1a O     0.0793   -1.0207
            16  N1a N     3.2793   -0.4379
            17  C1y C    -1.9862   -0.6103
            18  C1b C    -2.6759    0.5793
            19  O1a O    -1.3069   -1.8172
            20  O1a O    -2.6793   -1.0103
            21  O1a O    -3.3690    0.1897
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12   10  13 1
            13   11  14 1
            14   11  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Up
            18   14  19 1 #Up
            19   17  20 1 #Down
            20   18  21 1
            21    8  12 1
            22   14  17 1
///
ENTRY       C08438                      Compound
NAME        alpha-Amanitin
FORMULA     C39H54N10O14S
MASS        918.3542
COMMENT     Source: Amanita phalloides [TAX:67723]
DBLINKS     CAS: 23109-05-9
            PubChem: 10632
            ChEBI: 37415
            KNApSAcK: C00001516
            NIKKAJI: J372.605C
ATOM        64
            1   C8y C    28.1637  -17.1104
            2   C8y C    29.4392  -17.7221
            3   C8y C    27.1966  -18.1299
            4   C1x C    29.4042  -16.5454
            5   C8y C    29.2412  -19.1084
            6   C8x C    30.7323  -17.1920
            7   N4x N    27.8666  -19.3647
            8   S2x S    25.7929  -18.1299
            9   C1y C    29.4042  -15.1533
            10  C8x C    30.3480  -19.9647
            11  C8x C    31.8450  -18.0540
            12  C1x C    26.4802  -19.3414
            13  O3c O    24.3892  -18.1299
            14  N1x N    28.1927  -14.4601
            15  C5x C    30.6216  -14.4484
            16  C8y C    31.6527  -19.4403
            17  C1y C    28.1927  -20.3844
            18  C5x C    26.9812  -15.1591
            19  N1x N    31.8333  -15.1474
            20  O5x O    30.6042  -13.0506
            21  O1a O    32.8526  -20.1393
            22  C5x C    27.0512  -21.4334
            23  N1x N    29.4042  -20.7334
            24  C1y C    25.7696  -14.4660
            25  O5x O    26.9753  -16.5571
            26  C1x C    31.8333  -16.5397
            27  N1x N    25.7696  -21.4324
            28  O5x O    27.0453  -22.6390
            29  C5x C    30.6216  -21.4324
            30  N1x N    24.5581  -15.1591
            31  C1c C    25.7696  -13.0680
            32  C5x C    33.0448  -17.2386
            33  C1y C    24.5581  -20.7334
            34  C1x C    31.8333  -20.7334
            35  O5x O    30.6042  -22.8304
            36  C5x C    24.5581  -16.5571
            37  C1c C    26.9812  -12.3749
            38  C1a C    24.5522  -12.3749
            39  N1x N    33.0448  -18.6307
            40  O5x O    34.2448  -16.5337
            41  C5x C    24.5755  -19.3647
            42  C1b C    23.1601  -20.7334
            43  N1x N    33.0448  -21.4324
            44  C1y C    23.3523  -17.2620
            45  O5x O    25.7696  -17.2560
            46  C1b C    28.1927  -13.0680
            47  O1a O    26.9753  -10.9653
            48  C1y C    34.2448  -19.3414
            49  N1y N    23.3697  -18.6657
            50  O5x O    25.5771  -19.3694
            51  C5a C    22.4611  -21.9392
            52  C5x C    34.2448  -20.7334
            53  C1x C    22.0126  -16.8425
            54  O1a O    29.4042  -12.1649
            55  C1c C    35.4563  -18.6366
            56  C1x C    22.0417  -19.1142
            57  N1a N    21.0690  -21.9392
            58  O5a O    23.4571  -22.9294
            59  O5x O    35.4563  -21.4324
            60  C1y C    21.1971  -17.9957
            61  C1b C    36.6678  -19.3414
            62  C1a C    35.4504  -17.2386
            63  O1a O    19.7934  -17.9843
            64  C1a C    37.8795  -18.6540
BOND        68
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1 #Up
            12    8  13 2
            13    9  14 1
            14    9  15 1
            15   10  16 2
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25   19  26 1
            26   22  27 1
            27   22  28 2
            28   23  29 1
            29   24  30 1
            30   24  31 1
            31   26  32 1
            32   27  33 1
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   31  37 1
            37   31  38 1 #Up
            38   32  39 1
            39   32  40 2
            40   33  41 1
            41   33  42 1 #Up
            42   34  43 1
            43   36  44 1
            44   36  45 2
            45   37  46 1
            46   37  47 1 #Up
            47   39  48 1
            48   41  49 1
            49   41  50 2
            50   42  51 1
            51   43  52 1
            52   44  53 1
            53   46  54 1
            54   48  55 1
            55   49  56 1
            56   51  57 1
            57   51  58 2
            58   52  59 2
            59   53  60 1
            60   55  61 1
            61   55  62 1 #Up
            62   60  63 1 #Down
            63   61  64 1
            64    5   7 1
            65   11  16 1
            66   44  49 1
            67   48  52 1
            68   56  60 1
///
ENTRY       C08439                      Compound
NAME        Phalloidin;
            Phalloidine
FORMULA     C35H48N8O11S
MASS        788.3163
COMMENT     Source: Amanita phalloides [TAX:67723]
DBLINKS     CAS: 17466-45-4
            PubChem: 10633
            ChEBI: 8040
            KNApSAcK: C00001519
            NIKKAJI: J152.082B
ATOM        55
            1   C8y C    -0.6931    0.5276
            2   C8y C     0.0586    0.1655
            3   C8y C    -1.2655   -0.0793
            4   C1x C     0.0414    0.8586
            5   C8y C    -0.0586   -0.6552
            6   C8x C     0.8276    0.4759
            7   N4x N    -0.8690   -0.8103
            8   S2x S    -2.0966   -0.0793
            9   C1y C     0.0414    1.6862
            10  C8x C     0.6000   -1.1655
            11  C8x C     1.4828   -0.0310
            12  C1x C    -2.0966   -0.8690
            13  C5x C     0.7586    2.1000
            14  N1x N    -0.6759    2.0966
            15  C8x C     1.3690   -0.8517
            16  C1y C    -1.3793   -1.4586
            17  N1x N     1.4724    1.6897
            18  O5x O     0.7517    2.9310
            19  C5x C    -1.3931    1.6793
            20  C5x C    -2.1793   -1.4517
            21  N1x N    -0.6931   -1.8586
            22  C1y C     2.1655    1.2966
            23  C1y C    -2.1103    2.0931
            24  O5x O    -1.3966    0.8517
            25  N1y N    -3.5310   -0.3966
            26  O5x O    -2.5793   -2.1414
            27  C5x C    -0.0034   -1.4586
            28  C5x C     2.5586    0.6069
            29  C1b C     2.8517    1.6965
            30  N1x N    -2.8276    1.6759
            31  C1a C    -2.1103    2.9172
            32  C1y C    -3.5414    0.4379
            33  C1x C    -4.3172   -0.6586
            34  C1y C     0.6828   -1.8586
            35  O5x O    -0.0103   -2.2517
            36  N1x N     2.1655   -0.0828
            37  O5x O     3.2448    0.2103
            38  C1d C     3.5414    1.3000
            39  C5x C    -2.8276    0.8517
            40  C1x C    -4.3345    0.6828
            41  C1y C    -4.8172    0.0000
            42  N1x N     1.3690   -1.4586
            43  C1c C     0.6828   -2.6483
            44  C1y C     2.5621   -0.7690
            45  C1b C     4.2276    1.7000
            46  C1a C     3.5379    0.5069
            47  O1a O     4.2276    0.9069
            48  O5x O    -2.1103    0.4379
            49  O1a O    -5.6483    0.0069
            50  C5x C     2.1655   -1.4586
            51  C1a C    -0.0034   -3.0448
            52  O1a O     1.3690   -3.0483
            53  C1a C     3.3310   -0.9724
            54  O1a O     4.9172    1.3069
            55  O5x O     2.5586   -2.1448
BOND        59
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   22  28 1
            28   22  29 1 #Up
            29   23  30 1
            30   23  31 1 #Up
            31   25  32 1
            32   25  33 1
            33   27  34 1
            34   27  35 2
            35   28  36 1
            36   28  37 2
            37   29  38 1
            38   30  39 1
            39   32  40 1
            40   33  41 1
            41   34  42 1
            42   34  43 1
            43   36  44 1
            44   38  45 1
            45   38  46 1 #Up
            46   38  47 1 #Down
            47   39  48 2
            48   41  49 1 #Up
            49   42  50 1
            50   43  51 1
            51   43  52 1 #Up
            52   44  53 1 #Up
            53   45  54 1
            54   50  55 2
            55    5   7 1
            56   11  15 1
            57   32  39 1
            58   40  41 1
            59   44  50 1
///
ENTRY       C08440                      Compound
NAME        Phaseolotoxin
FORMULA     C14H33N10O7PS
MASS        516.1992
DBLINKS     CAS: 62249-77-8
            PubChem: 10634
            KNApSAcK: C00001520
            NIKKAJI: J147.591F
ATOM        33
            1   C1c C    -2.6448   -0.1586
            2   N1b N    -2.0310    0.2000
            3   C1b C    -3.2586    0.1966
            4   C6a C    -2.6483   -0.8690
            5   C5a C    -1.4172   -0.1552
            6   C1b C    -3.8724   -0.1621
            7   O6a O    -3.2655   -1.2172
            8   O6a O    -2.0345   -1.2207
            9   C1c C    -0.8069    0.2034
            10  O5a O    -1.4207   -0.8655
            11  C1b C    -4.4862    0.1931
            12  N1b N    -0.1931   -0.1517
            13  C1a C    -0.8103    0.9138
            14  N1b N    -5.1000   -0.1655
            15  C5a C     0.4207    0.2069
            16  C2c C    -5.7172    0.1897
            17  C1c C     1.0379   -0.1483
            18  O5a O     0.4172    0.9172
            19  N1a N    -6.3276   -0.1690
            20  N2a N    -5.7207    0.9000
            21  C1b C     1.6517    0.2103
            22  N1a N     1.0345   -0.8586
            23  C1b C     2.2655   -0.1448
            24  C1b C     2.8793    0.2138
            25  N1b N     3.4897   -0.1414
            26  P1a P     4.1034    0.2172
            27  N1b N     4.7172   -0.1379
            28  N1a N     4.2931    0.9069
            29  N2a N     3.4897    0.5724
            30  S4a S     5.3310    0.2207
            31  O1d O     5.3345   -0.4897
            32  O1d O     5.3345    0.9310
            33  O1d O     5.9483   -0.1345
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   17  22 1 #Down
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 2
            32   30  33 2
///
ENTRY       C08441                      Compound
NAME        Tentoxin
FORMULA     C22H30N4O4
MASS        414.2267
DBLINKS     CAS: 28540-82-1
            PubChem: 10635
            KNApSAcK: C00001521
            PDB-CCD: TTX
            NIKKAJI: J34.249A
ATOM        30
            1   C2y C     0.1897    1.1793
            2   N1y N     0.1897    0.3517
            3   C2b C    -0.5241    1.5966
            4   C5x C     0.9069    1.5966
            5   C5x C    -0.5241   -0.0552
            6   C1a C     0.9069   -0.0586
            7   C8y C    -1.2379    1.1793
            8   N1x N     1.6241    1.1828
            9   O5x O     0.9034    2.4241
            10  C1y C    -0.5241   -0.8759
            11  O5x O    -0.5310    0.7759
            12  C8x C    -1.2379    0.3483
            13  C8x C    -1.9552    1.5966
            14  C1x C     1.6241    0.3586
            15  N1x N     0.1897   -1.2931
            16  C1b C    -1.2414   -1.2931
            17  C8x C    -1.9552   -0.0621
            18  C8x C    -2.6724    1.1793
            19  C5x C     2.3414   -0.0517
            20  C5x C     0.9069   -0.8759
            21  C1c C    -1.9586   -0.8759
            22  C8x C    -2.6724    0.3483
            23  N1y N     2.3414   -0.8759
            24  O5x O     3.0552    0.3655
            25  C1y C     1.6241   -1.2931
            26  O5x O     0.1862   -0.4621
            27  C1a C    -2.6759   -1.2897
            28  C1a C    -1.9621   -1.7035
            29  C1a C     3.0552   -1.2897
            30  C1a C     1.6207   -2.1207
BOND        31
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 2
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   10  16 1 #Up
            16   12  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 2
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   21  28 1
            28   23  29 1
            29   25  30 1 #Up
            30   18  22 1
            31   23  25 1
///
ENTRY       C08442                      Compound
NAME        Ustiloxin;
            Ustiloxin A
FORMULA     C28H43N5O12S
MASS        673.2629
DBLINKS     CAS: 143557-93-1
            PubChem: 10636
            KNApSAcK: C00016646
            NIKKAJI: J506.415E
ATOM        46
            1   C8y C     0.5621    0.6517
            2   C8y C     0.5655    1.4793
            3   C8x C    -0.1483    0.2414
            4   C1y C     1.2828    0.2448
            5   C8x C    -0.1483    1.8966
            6   S4a S     1.2828    1.8966
            7   C8y C    -0.8655    0.6517
            8   C1y C     1.2828   -0.5793
            9   O1a O     2.0035    0.6586
            10  C8y C    -0.8655    1.4793
            11  C1b C     1.9966    1.4828
            12  O3c O     1.2862    2.7241
            13  O2x O    -1.6897    0.6552
            14  C5x C     0.5655   -0.9966
            15  N1b N     2.0035   -0.9931
            16  O1a O    -1.5828    1.9035
            17  C1c C     2.7138    1.9000
            18  C1z C    -2.1069   -0.0586
            19  N1x N     0.5655   -1.8207
            20  O5x O    -0.1483   -0.5759
            21  C1a C     2.0069   -1.8207
            22  C1b C     3.4310    1.4862
            23  O1a O     2.7172    2.7276
            24  C1y C    -1.6655   -0.7793
            25  C1b C    -2.5138    0.6552
            26  C1a C    -2.9345   -0.0586
            27  C1y C    -0.1483   -2.2345
            28  C1c C     4.1483    1.9035
            29  N1x N    -0.8655   -1.0000
            30  C5a C    -2.3828   -1.1931
            31  C1a C    -3.3379    0.6552
            32  C5x C    -0.8655   -1.8241
            33  C1c C    -0.1448   -3.0621
            34  C6a C     4.8655    1.4897
            35  N1a N     4.1517    2.7310
            36  N1b N    -3.0966   -0.7759
            37  O5a O    -2.3759   -2.0207
            38  O5x O    -1.5828   -2.2379
            39  C1a C     0.5724   -3.4759
            40  C1a C    -0.8621   -3.4793
            41  O6a O     5.5828    1.9069
            42  O6a O     4.8690    0.6621
            43  C1b C    -3.8138   -1.1897
            44  C6a C    -4.5310   -0.7724
            45  O6a O    -5.2483   -1.1828
            46  O6a O    -4.5276    0.0586
BOND        47
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 2
            10    6  11 1 #Down
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    8  15 1 #Down
            15   10  16 1
            16   11  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1
            24   18  25 1 #Up
            25   18  26 1 #Down
            26   19  27 1
            27   22  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   25  31 1
            31   27  32 1
            32   27  33 1 #Up
            33   28  34 1
            34   28  35 1 #Down
            35   30  36 1
            36   30  37 2
            37   32  38 2
            38   33  39 1
            39   33  40 1
            40   34  41 1
            41   34  42 2
            42   36  43 1
            43   43  44 1
            44   44  45 1
            45   44  46 2
            46    7  10 1
            47   29  32 1
///
ENTRY       C08443                      Compound
NAME        Victorin C
FORMULA     C31H45Cl3N6O13
MASS        814.211
DBLINKS     CAS: 100822-41-1
            PubChem: 10637
            KNApSAcK: C00001523
            NIKKAJI: J348.506D J358.701K
ATOM        53
            1   C2y C     2.1724    0.5379
            2   C2y C     3.0035    0.5379
            3   O2x O     1.4517    0.1172
            4   C1x C     1.9138    1.3241
            5   C1x C     3.7103    0.1276
            6   C5x C     3.2586    1.3241
            7   C1y C     1.4517   -0.7069
            8   C1y C     2.5862    1.8138
            9   C1y C     3.7103   -0.7034
            10  O5x O     3.9724    1.7414
            11  C1y C     0.7345   -1.1172
            12  C1c C     0.7345   -0.2931
            13  O1a O     2.5793    2.6414
            14  N1x N     3.0000   -1.1138
            15  C6a C     4.4276   -1.1103
            16  N1b N     0.0207   -0.7103
            17  C5x C     0.7345   -1.9448
            18  C1a C     0.7310    0.5345
            19  C1a C     0.0138    0.1172
            20  C5x C     3.0000   -1.9414
            21  O6a O     5.1448   -0.6966
            22  O6a O     4.4241   -1.9414
            23  C5a C    -0.6966   -1.1241
            24  N1x N     1.4517   -2.3552
            25  O5x O     0.0138   -2.3552
            26  C2y C     2.2828   -2.3552
            27  O5x O     3.7103   -2.3552
            28  C1c C    -1.4138   -0.7138
            29  O5a O    -0.7000   -1.9517
            30  C2b C     2.2828   -3.1828
            31  N1b N    -1.4172    0.1138
            32  C1c C    -2.1310   -1.1276
            33  X   Cl    3.0000   -3.5897
            34  C5a C    -2.1345    0.5276
            35  C1b C    -2.8448   -0.7172
            36  O1a O    -2.1345   -1.9552
            37  C1c C    -2.1345    1.3517
            38  O5a O    -2.8517    0.1138
            39  C1b C    -3.5586   -1.1310
            40  C1b C    -1.4172    1.7655
            41  N1b N    -2.8517    1.7655
            42  C1b C    -4.2759   -0.7241
            43  C1c C    -1.4172    2.5897
            44  C5a C    -3.5690    1.3517
            45  N1a N    -4.9931   -1.1345
            46  C1c C    -2.1345    3.0035
            47  C1a C    -0.7000    3.0069
            48  C1c C    -4.2862    1.7655
            49  O5a O    -3.5724    0.5241
            50  X   Cl   -2.1345    3.8276
            51  X   Cl   -2.8517    2.5897
            52  O1a O    -5.0000    1.3517
            53  O1a O    -4.2897    2.5931
BOND        54
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1 #Down
            12    8  13 1
            13    9  14 1 #Up
            14    9  15 1
            15   11  16 1 #Up
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 2
            22   16  23 1
            23   17  24 1
            24   17  25 2
            25   20  26 1
            26   20  27 2
            27   23  28 1
            28   23  29 2
            29   26  30 2
            30   28  31 1 #Down
            31   28  32 1
            32   30  33 1
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   37  40 1
            40   37  41 1 #Up
            41   39  42 1
            42   40  43 1
            43   41  44 1
            44   42  45 1
            45   43  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 2
            49   46  50 1
            50   46  51 1
            51   48  52 1
            52   48  53 1
            53    6   8 1
            54   24  26 1
///
ENTRY       C08445                      Compound
NAME        Dehydrofalcarinone
FORMULA     C17H20O
MASS        240.1514
DBLINKS     CAS: 4117-05-9
            PubChem: 10638
            KNApSAcK: C00001279
            NIKKAJI: J2.766.036C
ATOM        18
            1   C3b C     2.0241   -0.1379
            2   C3b C     1.1621   -0.1345
            3   C3b C     2.8862   -0.1414
            4   C1b C     0.3000   -0.1310
            5   C3b C     3.7483   -0.1483
            6   C2b C    -0.4034    0.2759
            7   C5a C     4.6103   -0.1517
            8   C2b C    -1.3172    0.2759
            9   C2b C     5.3172   -0.5586
            10  O5a O     4.6172    0.6897
            11  C1b C    -2.0207   -0.1310
            12  C2a C     6.0207   -0.1517
            13  C1b C    -2.7276    0.2759
            14  C1b C    -3.4310   -0.1310
            15  C1b C    -4.1379    0.2759
            16  C1b C    -4.8448   -0.1310
            17  C2b C    -5.5483    0.2759
            18  C2a C    -6.2552   -0.1310
BOND        17
            1     1   2 3
            2     1   3 1
            3     2   4 1
            4     3   5 3
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 2
///
ENTRY       C08446                      Compound
NAME        Dehydromatricaria ester;
            (E)-2-Decene-4,6,8-triynoic acid methyl ester
FORMULA     C11H8O2
MASS        172.0524
DBLINKS     CAS: 692-94-4
            PubChem: 10639
            KNApSAcK: C00001280
            NIKKAJI: J1.603.412F J79.788J
ATOM        13
            1   C2b C    -1.8345   -0.4172
            2   C2b C    -1.1172   -0.0034
            3   C7a C    -2.5483   -0.0069
            4   C3b C    -0.2931   -0.0034
            5   O7a O    -3.2621   -0.4172
            6   O6a O    -2.5483    0.8172
            7   C3b C     0.5345    0.0000
            8   C1a C    -3.9759   -0.0069
            9   C3b C     1.3586    0.0034
            10  C3b C     2.1828    0.0069
            11  C3b C     3.0069    0.0069
            12  C3b C     3.8345    0.0103
            13  C1a C     4.6586    0.0138
BOND        12
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 3
            7     5   8 1
            8     7   9 1
            9     9  10 3
            10   10  11 1
            11   11  12 3
            12   12  13 1
///
ENTRY       C08447                      Compound
NAME        Dehydrosafynol
FORMULA     C13H10O2
MASS        198.0681
DBLINKS     CAS: 1540-85-8
            PubChem: 10640
            KNApSAcK: C00001281
            NIKKAJI: J2.096.076K
ATOM        15
            1   C3b C    -0.9897   -0.0034
            2   C3b C    -1.8138   -0.0034
            3   C3b C    -0.1621   -0.0034
            4   C3b C    -2.6379   -0.0034
            5   C3b C     0.6621   -0.0034
            6   C1c C    -3.4690   -0.0034
            7   C3b C     1.4862   -0.0034
            8   C1b C    -4.1828   -0.4172
            9   O1a O    -3.4724    0.8724
            10  C3b C     2.3103   -0.0034
            11  O1a O    -4.8966   -0.0034
            12  C3b C     3.1379   -0.0034
            13  C2b C     3.9621   -0.0034
            14  C2b C     4.6759   -0.4172
            15  C1a C     5.3897   -0.0034
BOND        14
            1     1   2 1
            2     1   3 3
            3     2   4 3
            4     3   5 1
            5     4   6 1
            6     5   7 3
            7     6   8 1
            8     6   9 1 #Down
            9     7  10 1
            10    8  11 1
            11   10  12 3
            12   12  13 1
            13   13  14 2
            14   14  15 1
///
ENTRY       C08448                      Compound
NAME        Eutypine;
            4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde
FORMULA     C12H10O2
MASS        186.0681
DBLINKS     CAS: 121007-17-8
            PubChem: 10641
            KNApSAcK: C00001282
            NIKKAJI: J391.841F
ATOM        14
            1   C8y C     0.1517   -0.0310
            2   C8x C     0.1517    0.7966
            3   C8y C     0.8690   -0.4414
            4   C3b C    -0.5621   -0.4414
            5   C8y C     0.8690    1.2069
            6   C8x C     1.5793   -0.0310
            7   O1a O     0.8724   -1.2655
            8   C3b C    -1.2759   -0.8517
            9   C8x C     1.5793    0.7966
            10  C4a C     0.8724    2.0345
            11  C2c C    -1.9931   -1.2655
            12  O4a O     1.5828    2.4448
            13  C1a C    -2.7034   -0.8552
            14  C2a C    -1.9931   -2.0931
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 3
            8     5   9 2
            9     5  10 1
            10    8  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 2
            14    6   9 1
///
ENTRY       C08449                      Compound
NAME        Falcarindiol
FORMULA     C17H24O2
MASS        260.1776
DBLINKS     CAS: 55297-87-5
            PubChem: 10642
            KNApSAcK: C00001283
            NIKKAJI: J13.068K
ATOM        19
            1   C3b C     1.1517    0.0414
            2   C1c C     0.2931    0.0379
            3   C3b C     2.0069    0.0448
            4   C2b C    -0.4069   -0.3724
            5   O1a O     0.2483    0.8621
            6   C3b C     2.8621    0.0483
            7   C2b C    -1.3207   -0.3655
            8   C3b C     3.7172    0.0552
            9   C1b C    -2.0241    0.0414
            10  C1c C     4.5759    0.0586
            11  C1b C    -2.7310   -0.3655
            12  C2b C     5.2759   -0.3517
            13  O1a O     4.5655    0.8207
            14  C1b C    -3.4310    0.0414
            15  C2a C     5.9828    0.0586
            16  C1b C    -4.1345   -0.3655
            17  C1b C    -4.8414    0.0414
            18  C1b C    -5.5414   -0.3655
            19  C1a C    -6.2483    0.0414
BOND        18
            1     1   2 1
            2     1   3 3
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 2
            7     6   8 3
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 1 #Down
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
///
ENTRY       C08450                      Compound
NAME        Falcarinol
FORMULA     C17H24O
MASS        244.1827
COMMENT     Source: Falcaria vulgaris [TAX:52469]
DBLINKS     CAS: 21852-80-2
            PubChem: 10643
            KNApSAcK: C00001284
            NIKKAJI: J15.332J
ATOM        18
            1   C3b C    28.3860  -17.2139
            2   C3b C    26.8838  -17.2196
            3   C3b C    29.8765  -17.2079
            4   C1b C    25.3873  -17.2256
            5   C3b C    31.3787  -17.1963
            6   C2b C    24.2182  -17.9036
            7   C1c C    32.8692  -17.1905
            8   C2b C    22.8389  -17.8977
            9   C2b C    34.0384  -17.8685
            10  O1a O    32.8926  -15.7818
            11  C1b C    21.6638  -17.2196
            12  C2a C    35.2132  -17.1905
            13  C1b C    20.4949  -17.8977
            14  C1b C    19.3258  -17.2196
            15  C1b C    18.1568  -17.8977
            16  C1b C    16.9877  -17.2196
            17  C1b C    15.8187  -17.8977
            18  C1a C    14.6438  -17.2196
BOND        17
            1     1   2 3
            2     1   3 1
            3     2   4 1
            4     3   5 3
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
///
ENTRY       C08451                      Compound
NAME        Falcarinone;
            (Z)-1,9-Heptadecadiene-4,6-diyn-3-one
FORMULA     C17H22O
MASS        242.1671
DBLINKS     CAS: 4117-11-7
            PubChem: 10644
            KNApSAcK: C00001285
            NIKKAJI: J15.792I
ATOM        18
            1   C3b C     1.9966    0.0862
            2   C3b C     1.1759    0.0862
            3   C3b C     2.8207    0.0828
            4   C1b C     0.3552    0.0897
            5   C3b C     3.6414    0.0793
            6   C2b C    -0.3517   -0.3207
            7   C5a C     4.4586    0.0793
            8   C2b C    -1.2172   -0.3207
            9   C2b C     5.1759   -0.3276
            10  O5a O     4.4862    0.9724
            11  C1b C    -1.9276    0.0897
            12  C2a C     5.8862    0.0793
            13  C1b C    -2.6414   -0.3207
            14  C1b C    -3.3517    0.0897
            15  C1b C    -4.0586   -0.3207
            16  C1b C    -4.7690    0.0897
            17  C1b C    -5.4828   -0.3207
            18  C1a C    -6.1966    0.0897
BOND        17
            1     1   2 3
            2     1   3 1
            3     2   4 1
            4     3   5 3
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
///
ENTRY       C08452                      Compound
NAME        Ichthyotherol;
            2H-Pyran-3-ol, tetrahydro-2-(1-nonene-3,5,7-triynyl)-,
            (2S-(2alpha(E),3beta))-
FORMULA     C12H14O2
MASS        190.0994
DBLINKS     CAS: 2294-61-3
            PubChem: 10645
            KNApSAcK: C00001286
            NIKKAJI: J17.225A
ATOM        14
            1   C1y C     1.1793   -0.2069
            2   C1y C     1.1793   -1.0345
            3   O2x O     1.9000    0.2069
            4   C2b C     0.4586    0.2069
            5   C1x C     1.9000   -1.4517
            6   O1a O     0.4586   -1.4517
            7   C1x C     2.6138   -0.2069
            8   C2b C    -0.2586   -0.2069
            9   C1x C     2.6138   -1.0345
            10  C3b C    -0.9724    0.2069
            11  C3b C    -1.6897    0.6241
            12  C3b C    -2.4103    1.0379
            13  C3b C    -3.1276    1.4552
            14  C1a C    -3.8448    1.8655
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     8  10 1
            10   10  11 3
            11   11  12 1
            12   12  13 3
            13   13  14 1
            14    7   9 1
///
ENTRY       C08453                      Compound
NAME        Lachnophyllum ester;
            2-Decene-4,6-diynoic acid, methyl ester, (E)-
FORMULA     C11H12O2
MASS        176.0837
DBLINKS     CAS: 3788-06-5
            PubChem: 10646
            KNApSAcK: C00001287
            NIKKAJI: J788.365J
ATOM        13
            1   C2b C    -1.8138   -0.3828
            2   C2b C    -1.0966    0.0345
            3   C7a C    -2.5276    0.0345
            4   C3b C    -0.2690    0.0310
            5   O7a O    -3.2483   -0.3828
            6   O6a O    -2.5276    0.8655
            7   C3b C     0.5586    0.0310
            8   C1a C    -3.9655    0.0345
            9   C3b C     1.3897    0.0310
            10  C3b C     2.2172    0.0310
            11  C1b C     3.0414    0.0276
            12  C1b C     3.7621   -0.3897
            13  C1a C     4.4793    0.0276
BOND        12
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 3
            7     5   8 1
            8     7   9 1
            9     9  10 3
            10   10  11 1
            11   11  12 1
            12   12  13 1
///
ENTRY       C08454                      Compound
NAME        (E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide
FORMULA     C20H31NO
MASS        301.2406
DBLINKS     CAS: 86926-57-0
            PubChem: 10647
            KNApSAcK: C00001288
            NIKKAJI: J2.766.037A
ATOM        22
            1   C2b C    -2.4966    0.0172
            2   C2b C    -1.8517    0.3897
            3   C5a C    -3.1448    0.3897
            4   C1b C    -1.2034    0.0172
            5   N1b N    -3.7897    0.0172
            6   O5a O    -3.1448    1.1345
            7   C1b C    -0.5586    0.3897
            8   C1b C    -4.4379    0.3897
            9   C2b C     0.0897    0.0172
            10  C1c C    -5.0793    0.0172
            11  C2b C     0.7310    0.3897
            12  C1a C    -5.7276    0.3897
            13  C1a C    -5.0793   -0.7276
            14  C2b C     1.3793    0.0172
            15  C2b C     2.0276    0.3897
            16  C3b C     2.6724    0.0172
            17  C3b C     3.3207   -0.3586
            18  C1b C     3.9655   -0.7276
            19  C1b C     4.6138   -0.3586
            20  C1b C     5.2586   -0.7276
            21  C1b C     5.9035   -0.3586
            22  C1a C     6.5483   -0.7276
BOND        21
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 3
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
///
ENTRY       C08455                      Compound
NAME        Mycosinol
FORMULA     C13H10O3
MASS        214.063
DBLINKS     CAS: 111768-19-5
            PubChem: 10648
            KNApSAcK: C00001289
            NIKKAJI: J2.378.051H
ATOM        16
            1   C1z C    -1.3414    0.4897
            2   C1y C    -2.0586    0.0483
            3   O2x O    -1.1172   -0.2724
            4   C2x C    -0.6793    1.0690
            5   O2x O    -1.5724    1.3517
            6   C2x C    -2.7172    0.6138
            7   O1a O    -2.1345   -0.8207
            8   C2y C    -0.3103   -0.2724
            9   C2x C    -0.0586    0.4897
            10  C2x C    -2.3828    1.3931
            11  C2b C     0.3862   -0.6793
            12  C3b C     1.1897   -0.6793
            13  C3b C     1.9931   -0.6793
            14  C3b C     2.7966   -0.6828
            15  C3b C     3.6034   -0.6828
            16  C1a C     4.4069   -0.6828
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Either
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 3
            13   13  14 1
            14   14  15 3
            15   15  16 1
            16    6  10 2
            17    8   9 1
///
ENTRY       C08456                      Compound
NAME        1-Phenylhepta-1,3,5-triyne;
            Phenylheptatriyne
FORMULA     C13H8
MASS        164.0626
DBLINKS     CAS: 4300-27-0
            PubChem: 10649
            KNApSAcK: C00001290
            NIKKAJI: J516.148G
ATOM        13
            1   C8y C     1.4034    0.0000
            2   C3b C     0.5759    0.0000
            3   C8x C     1.8138   -0.7172
            4   C8x C     1.8138    0.7172
            5   C3b C    -0.2517    0.0000
            6   C8x C     2.6414   -0.7172
            7   C8x C     2.6414    0.7172
            8   C3b C    -1.0828    0.0000
            9   C8x C     3.0586    0.0000
            10  C3b C    -1.9103    0.0000
            11  C3b C    -2.7379    0.0000
            12  C3b C    -3.5655    0.0000
            13  C1a C    -4.3966    0.0000
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 3
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 3
            10   10  11 1
            11   11  12 3
            12   12  13 1
            13    7   9 1
///
ENTRY       C08457                      Compound
NAME        1-Phenyl-5-heptene-1,3-diyne;
            Benzene, 5-heptene-1,3-diynyl-
FORMULA     C13H10
MASS        166.0783
DBLINKS     CAS: 13678-98-3
            PubChem: 10650
            KNApSAcK: C00001291
            NIKKAJI: J1.575.202E
ATOM        13
            1   C8y C     1.3759   -0.0310
            2   C3b C     0.5448   -0.0310
            3   C8x C     1.7897   -0.7517
            4   C8x C     1.7897    0.6897
            5   C3b C    -0.2828   -0.0310
            6   C8x C     2.6207   -0.7517
            7   C8x C     2.6207    0.6897
            8   C3b C    -1.1138   -0.0310
            9   C8x C     3.0345   -0.0310
            10  C3b C    -1.9414   -0.0310
            11  C2b C    -2.7690   -0.0310
            12  C2b C    -3.4828    0.3793
            13  C1a C    -4.1966   -0.0310
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 3
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 3
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    7   9 1
///
ENTRY       C08458                      Compound
NAME        Safynol
FORMULA     C13H12O2
MASS        200.0837
DBLINKS     CAS: 27978-14-9
            PubChem: 10651
            KNApSAcK: C00001292
            NIKKAJI: J17.357F
ATOM        15
            1   C3b C    -1.1793    0.1172
            2   C2b C    -2.0586    0.1138
            3   C3b C    -0.2931    0.1207
            4   C2b C    -2.7241   -0.2690
            5   C3b C     0.5931    0.1241
            6   C1c C    -3.4552   -0.2690
            7   C3b C     1.4793    0.1310
            8   C1b C    -4.1207   -0.6552
            9   O1a O    -3.4621    0.5448
            10  C3b C     2.3621    0.1345
            11  O1a O    -4.7862   -0.2690
            12  C3b C     3.2483    0.1379
            13  C2b C     4.1345    0.1414
            14  C2b C     4.8000   -0.2414
            15  C1a C     5.4621    0.1414
BOND        14
            1     1   2 1
            2     1   3 3
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 3
            7     6   8 1
            8     6   9 1 #Up
            9     7  10 1
            10    8  11 1
            11   10  12 3
            12   12  13 1
            13   13  14 2
            14   14  15 1
///
ENTRY       C08459                      Compound
NAME        Stearolic acid;
            9-Stearolic acid
FORMULA     C18H32O2
MASS        280.2402
DBLINKS     CAS: 506-24-1
            PubChem: 10652
            ChEBI: 28801
            KNApSAcK: C00001293
            NIKKAJI: J135.093E
ATOM        20
            1   C1b C    -1.0931   -0.1966
            2   C1b C    -0.4103   -0.5931
            3   C1b C    -1.7759   -0.5931
            4   C3b C     0.2724   -0.1966
            5   C1b C    -2.4517   -0.1966
            6   C3b C     0.9552    0.1966
            7   C1b C    -3.1345   -0.5931
            8   C1b C     1.6379    0.5931
            9   C1b C    -3.8172   -0.1966
            10  C1b C     2.3207    0.1966
            11  C1b C    -4.5000   -0.5931
            12  C1b C     3.0000    0.5931
            13  C6a C    -5.1828   -0.1966
            14  C1b C     3.6793    0.1966
            15  O6a O    -5.8655   -0.5931
            16  O6a O    -5.1828    0.5931
            17  C1b C     4.3621    0.5931
            18  C1b C     5.0448    0.1966
            19  C1b C     5.7276    0.5931
            20  C1a C     6.4103    0.1966
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 3
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
///
ENTRY       C08460                      Compound
NAME        alpha-Terthienyl;
            Terthiophene
FORMULA     C12H8S3
MASS        247.9788
DBLINKS     CAS: 1081-34-1
            PubChem: 10653
            ChEBI: 10335
            KNApSAcK: C00001294
            NIKKAJI: J102.960F
ATOM        15
            1   C8y C     0.6310   -0.2241
            2   C8y C     1.3483   -0.2276
            3   S2x S     0.0034   -0.5931
            4   C8x C     0.6345    0.5000
            5   C8x C     1.3517    0.5034
            6   S2x S     1.9828   -0.5966
            7   C8y C    -0.6345   -0.2241
            8   C8x C    -0.6310    0.5034
            9   C8x C     2.6138    0.5000
            10  C8x C     2.6103   -0.2276
            11  C8y C    -1.3379   -0.2069
            12  C8x C    -1.3379    0.5414
            13  S2x S    -1.9828   -0.5828
            14  C8x C    -2.6241    0.5448
            15  C8x C    -2.6276   -0.2069
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15    7   8 2
            16    9  10 2
            17   14  15 2
///
ENTRY       C08461                      Compound
NAME        Thiarubrine A
FORMULA     C13H8S2
MASS        228.0067
DBLINKS     CAS: 63543-09-9
            PubChem: 10654
            KNApSAcK: C00001295
            NIKKAJI: J489.431F
ATOM        15
            1   C2y C     0.2621   -0.0414
            2   C2x C     0.6586    0.6621
            3   S3x S     0.6690   -0.7310
            4   C3b C    -0.6207   -0.0379
            5   C2x C     1.4552    0.6655
            6   S3x S     1.4724   -0.7207
            7   C3b C    -1.5035   -0.0310
            8   C2y C     1.8621   -0.0276
            9   C3b C    -2.3897   -0.0276
            10  C3b C     2.6655   -0.0207
            11  C3b C    -3.2690   -0.0241
            12  C3b C     3.4655   -0.0138
            13  C2b C    -4.1552   -0.0207
            14  C1a C     4.2655   -0.0069
            15  C2a C    -4.8483    0.3793
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 3
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 3
            11   10  12 3
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15    6   8 1
///
ENTRY       C08462                      Compound
NAME        Thiarubrine B
FORMULA     C13H8S2
MASS        228.0067
DBLINKS     CAS: 71539-72-5
            PubChem: 10655
            KNApSAcK: C00001296
            NIKKAJI: J489.432D
ATOM        15
            1   C2y C     0.4690   -0.0345
            2   C2x C     0.0655    0.6966
            3   S3x S     0.0414   -0.7517
            4   C3b C     1.3069   -0.0483
            5   C2x C    -0.7759    0.7103
            6   S3x S    -0.8000   -0.7414
            7   C3b C     2.1414   -0.0621
            8   C2y C    -1.2069   -0.0103
            9   C3b C     2.9793   -0.0586
            10  C3b C    -2.0000   -0.0069
            11  C3b C     3.8172   -0.0552
            12  C3b C    -2.7931   -0.0034
            13  C1a C     4.6517   -0.0517
            14  C2b C    -3.5862    0.0034
            15  C2a C    -4.3103    0.4241
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 3
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 3
            11   10  12 3
            12   11  13 1
            13   12  14 1
            14   14  15 2
            15    6   8 1
///
ENTRY       C08463                      Compound
NAME        Triacetylene;
            1,3,5-Hexatriyne
FORMULA     C6H2
MASS        74.0156
DBLINKS     CAS: 3161-99-7
            PubChem: 10656
            ChEBI: 9662
            KNApSAcK: C00001297
            NIKKAJI: J492.757E
ATOM        6
            1   C3b C    28.1383  -16.9342
            2   C3b C    29.5417  -16.9458
            3   C3b C    26.7407  -16.9283
            4   C3b C    30.9452  -16.9517
            5   C3a C    25.3372  -16.9166
            6   C3a C    32.3370  -16.9634
BOND        5
            1     1   2 3
            2     1   3 1
            3     2   4 1
            4     3   5 3
            5     4   6 3
///
ENTRY       C08464                      Compound
NAME        Tridec-1-ene-3,5,7,9,11-pentayne;
            1-Tridecene-3,5,7,9,11-pentayne
FORMULA     C13H6
MASS        162.047
DBLINKS     CAS: 2060-59-5
            PubChem: 10657
            KNApSAcK: C00001298
            NIKKAJI: J356.539D
ATOM        13
            1   C3b C    -0.0103   -0.0310
            2   C3b C    -0.8379   -0.0276
            3   C3b C     0.8172   -0.0345
            4   C3b C    -1.6621   -0.0207
            5   C3b C     1.6448   -0.0379
            6   C3b C    -2.4897   -0.0172
            7   C3b C     2.4724   -0.0414
            8   C3b C    -3.3172   -0.0138
            9   C3b C     3.3000   -0.0483
            10  C2b C    -4.1448   -0.0103
            11  C3b C     4.1276   -0.0483
            12  C2a C    -4.8552    0.4000
            13  C1a C     4.9552   -0.0517
BOND        12
            1     1   2 1
            2     1   3 3
            3     2   4 3
            4     3   5 1
            5     4   6 1
            6     5   7 3
            7     6   8 3
            8     7   9 1
            9     8  10 1
            10    9  11 3
            11   10  12 2
            12   11  13 1
///
ENTRY       C08465                      Compound
NAME        Wyerone
FORMULA     C15H14O4
MASS        258.0892
COMMENT     Source: Vicia faba [TAX:3906]
DBLINKS     CAS: 20079-30-5
            PubChem: 10658
            KNApSAcK: C00001299
            NIKKAJI: J15.493H
ATOM        19
            1   C8y C    24.7981  -17.1208
            2   O2x O    23.6583  -16.2968
            3   C8x C    24.3656  -18.4592
            4   C5a C    26.0197  -16.4252
            5   C8y C    22.5186  -17.1208
            6   C8x C    22.9571  -18.4592
            7   C3b C    27.2353  -17.1208
            8   O5a O    26.0197  -15.0167
            9   C2b C    21.2970  -16.4252
            10  C3b C    28.4510  -17.8280
            11  C2b C    20.0873  -17.1208
            12  C2b C    29.6668  -18.5294
            13  C7a C    18.8715  -16.4252
            14  C2b C    30.9876  -18.5468
            15  O7a O    17.6500  -17.1208
            16  O6a O    18.8715  -15.0167
            17  C1b C    32.2033  -17.8514
            18  C1a C    16.4343  -16.4252
            19  C1a C    33.4191  -18.5468
BOND        19
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 3
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19    5   6 2
///
ENTRY       C08466                      Compound
NAME        Wyerone acid
FORMULA     C14H12O4
MASS        244.0736
DBLINKS     CAS: 54954-14-2
            PubChem: 10659
            KNApSAcK: C00001300
            NIKKAJI: J2.766.038J
ATOM        18
            1   C8y C    24.2079  -17.1498
            2   O2x O    23.0680  -16.3256
            3   C8x C    23.7755  -18.4886
            4   C5a C    25.4297  -16.4543
            5   C8y C    21.9282  -17.1498
            6   C8x C    22.3725  -18.4886
            7   C3b C    26.6457  -17.1498
            8   O5a O    25.4297  -15.0453
            9   C2b C    20.7123  -16.4543
            10  C3b C    27.8675  -17.8572
            11  C2b C    19.4963  -17.1498
            12  C2b C    29.0776  -18.5587
            13  C6a C    18.2805  -16.4543
            14  C2b C    30.3987  -18.5762
            15  O6a O    17.0645  -17.1498
            16  O6a O    18.2805  -15.0453
            17  C1b C    31.6145  -17.8806
            18  C1a C    32.8363  -18.5762
BOND        18
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     7  10 3
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18    5   6 2
///
ENTRY       C08467                      Compound
NAME        Asimicin;
            Bullatacin
FORMULA     C37H66O7
MASS        622.4809
DBLINKS     CAS: 102989-24-2
            PubChem: 10660
            KNApSAcK: C00001301
            NIKKAJI: J812.463I
ATOM        44
            1   C1y C    -1.2276   -0.0310
            2   C1y C    -1.6069   -0.0310
            3   O2x O    -0.8793    0.2276
            4   C1x C    -1.0931   -0.4483
            5   O2x O    -1.9552    0.2276
            6   C1x C    -1.7414   -0.4379
            7   C1y C    -0.5241   -0.0310
            8   C1x C    -0.6586   -0.4483
            9   C1y C    -2.3069   -0.0310
            10  C1x C    -2.1828   -0.4379
            11  C1c C    -0.1517    0.1862
            12  C1c C    -2.6828    0.1862
            13  C1b C     0.2310   -0.0310
            14  O1a O    -0.1517    0.6138
            15  C1b C    -3.0621   -0.0310
            16  O1a O    -2.6828    0.6207
            17  C1b C     0.6000    0.1862
            18  C1b C    -3.4379    0.1862
            19  C1b C     0.9759   -0.0310
            20  C1b C    -3.8138   -0.0310
            21  C1b C     1.3517    0.1862
            22  C1b C    -4.1897    0.1862
            23  C1b C     1.7241   -0.0310
            24  C1b C    -4.5621   -0.0310
            25  C1b C     2.1034    0.1862
            26  C1b C    -4.9379    0.1862
            27  C1b C     2.4793   -0.0310
            28  C1b C    -5.3103   -0.0310
            29  C1b C     2.8586    0.1862
            30  C1b C    -5.6897    0.1862
            31  C1b C     3.2379   -0.0310
            32  C1b C    -6.0552   -0.0310
            33  C1b C     3.6103    0.1862
            34  C1a C    -6.4379    0.1862
            35  C1c C     3.9793   -0.0310
            36  C1b C     4.3586    0.1862
            37  O1a O     3.9793   -0.4655
            38  C2y C     4.7276   -0.0310
            39  C7x C     4.8655   -0.4414
            40  C2x C     5.0793    0.2172
            41  O7x O     5.2931   -0.4414
            42  O6a O     4.6138   -0.7862
            43  C1y C     5.4276   -0.0310
            44  C1a C     5.8379    0.1000
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   12  16 1 #Up
            16   13  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   35  36 1
            36   35  37 1 #Up
            37   36  38 1
            38   38  39 1
            39   38  40 2
            40   39  41 1
            41   39  42 2
            42   40  43 1
            43   43  44 1 #Down
            44    7   8 1
            45    9  10 1
            46   41  43 1
///
ENTRY       C08468                      Compound
NAME        Acremoauxin A;
            2-(3-Indolyl)propanoylmannitol
FORMULA     C16H21NO6
MASS        323.1369
DBLINKS     CAS: 125537-93-1
            PubChem: 10661
            ChEBI: 2431
            KNApSAcK: C00001524
            NIKKAJI: J365.880E
ATOM        23
            1   O7a O    25.3892  -16.2902
            2   C1b C    24.1804  -15.5792
            3   C1c C    22.9717  -16.2902
            4   C1c C    21.7629  -15.5792
            5   O1a O    22.9717  -17.6412
            6   C1c C    20.5542  -16.2902
            7   O1a O    21.7629  -14.2282
            8   C1b C    19.4165  -15.5792
            9   O1a O    20.5542  -17.6412
            10  O1a O    18.2078  -16.2902
            11  C7a C    26.5979  -15.5792
            12  C1c C    27.8352  -16.2802
            13  C8y C    29.0352  -15.5741
            14  O6a O    26.5863  -14.1571
            15  C1a C    27.8471  -17.7117
            16  C8y C    30.3241  -16.1355
            17  C8y C    31.2563  -15.0832
            18  N4x N    30.5435  -13.8714
            19  C8x C    29.1708  -14.1748
            20  C8x C    30.7745  -17.4843
            21  C8x C    32.1679  -17.7687
            22  C8x C    33.1000  -16.7163
            23  C8x C    32.6496  -15.3675
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Up
            5     4   6 1
            6     4   7 1 #Up
            7     6   8 1
            8     6   9 1 #Down
            9     8  10 1
            10    1  11 1
            11   11  12 1
            12   12  13 1
            13   11  14 2
            14   12  15 1 #Up
            15   13  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   13  19 2
            20   16  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   17  23 2
///
ENTRY       C08469                      Compound
NAME        Aristolochic acid;
            Aristolochic acid I
FORMULA     C17H11NO7
MASS        341.0536
COMMENT     Source: Aristolochiaceae [TAX:06727]
DBLINKS     CAS: 313-67-7
            PubChem: 10662
            KNApSAcK: C00001526 C00027516
            NIKKAJI: J20.596F
ATOM        25
            1   C8y C    28.0879  -16.9343
            2   C8y C    29.2948  -16.2403
            3   C8y C    28.0879  -18.3277
            4   C8y C    26.8636  -16.2403
            5   C8y C    30.5077  -16.9459
            6   C8y C    29.2948  -14.8353
            7   C8y C    29.2832  -19.0332
            8   C8x C    26.8753  -19.0099
            9   C8y C    26.8636  -14.8410
            10  O2x O    25.5343  -16.6718
            11  C8x C    30.4960  -18.3452
            12  N2b N    31.7203  -16.2229 #+
            13  C8x C    28.0879  -14.1297
            14  C6a C    30.5134  -14.1182
            15  C8y C    29.2657  -20.4266
            16  C8x C    26.8636  -20.3976
            17  O2x O    25.5343  -14.4097
            18  C1x C    24.7179  -15.5407
            19  O3a O    33.1489  -15.5116
            20  O3a O    33.0789  -17.0683 #-
            21  O6a O    31.7262  -14.8177
            22  O6a O    30.5017  -12.7072
            23  C8x C    28.0588  -21.1087
            24  O2a O    30.4901  -21.1146
            25  C1a C    31.7029  -20.3976
BOND        28
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   12  19 2
            19   12  20 1
            20   14  21 1
            21   14  22 2
            22   15  23 2
            23   15  24 1
            24   24  25 1
            25    7  11 1
            26    9  13 1
            27   16  23 1
            28   17  18 1
///
ENTRY       C08470                      Compound
NAME        Bullatacinone
FORMULA     C37H66O7
MASS        622.4809
DBLINKS     CAS: 123012-00-0
            PubChem: 10663
            KNApSAcK: C00001302
            NIKKAJI: J555.940E
ATOM        44
            1   C1y C    -1.2276   -0.0655
            2   C1y C    -1.6069   -0.0655
            3   O2x O    -0.8724    0.1966
            4   C1x C    -1.0828   -0.4862
            5   O2x O    -1.9586    0.1966
            6   C1x C    -1.7448   -0.4828
            7   C1y C    -0.5103   -0.0655
            8   C1x C    -0.6448   -0.4862
            9   C1y C    -2.3172   -0.0655
            10  C1x C    -2.1897   -0.4828
            11  C1c C    -0.1310    0.1552
            12  C1c C    -2.7000    0.1586
            13  C1b C     0.2517   -0.0655
            14  O1a O    -0.1310    0.5931
            15  C1b C    -3.0793   -0.0655
            16  O1a O    -2.7000    0.5931
            17  C1b C     0.6276    0.1552
            18  C1b C    -3.4621    0.1586
            19  C1b C     1.0103   -0.0655
            20  C1b C    -3.8448   -0.0655
            21  C1b C     1.3897    0.1552
            22  C1b C    -4.2276    0.1586
            23  C1b C     1.7724   -0.0655
            24  C1b C    -4.6069   -0.0655
            25  C1b C     2.1517    0.1552
            26  C1b C    -4.9862    0.1586
            27  C1b C     2.5345   -0.0655
            28  C1b C    -5.3586   -0.0655
            29  C1b C     2.9172    0.1552
            30  C1b C    -5.7517    0.1586
            31  C1b C     3.2966   -0.0655
            32  C1b C    -6.1138   -0.0655
            33  C1b C     3.6759    0.1552
            34  C1a C    -6.5069    0.1586
            35  C1y C     4.0517   -0.0655
            36  C1x C     4.4379    0.1517
            37  O7x O     4.1414   -0.5000
            38  C1y C     4.7655   -0.1483
            39  C7x C     4.5793   -0.5517
            40  C1b C     5.1966   -0.0621
            41  O6a O     4.7966   -0.9345
            42  C5a C     5.3379    0.3586
            43  C1a C     5.0448    0.6897
            44  O5a O     5.7690    0.4448
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   12  16 1 #Down
            16   13  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   38  40 1 #Up
            40   39  41 2
            41   40  42 1
            42   42  43 1
            43   42  44 2
            44    7   8 1
            45    9  10 1
            46   38  39 1
///
ENTRY       C08471                      Compound
NAME        Chalcogran
FORMULA     C9H16O2
MASS        156.115
DBLINKS     CAS: 38401-84-2
            PubChem: 10664
            KNApSAcK: C00001303
            NIKKAJI: J16.618I
ATOM        11
            1   C1z C    -0.3655    0.3345
            2   O2x O    -0.1069   -0.4586
            3   C1x C     0.3103    0.8241
            4   C1x C    -0.8448   -0.3517
            5   O2x O    -0.8724    1.0000
            6   C1y C     0.7241   -0.4586
            7   C1x C     0.9862    0.3345
            8   C1x C    -1.6448   -0.1069
            9   C1x C    -1.6586    0.7276
            10  C1b C     1.3138   -0.9241
            11  C1a C     2.1552   -0.9207
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1 #Down
            10   10  11 1
            11    6   7 1
            12    8   9 1
///
ENTRY       C08472                      Compound
NAME        Avenanthramide A
FORMULA     C16H13NO5
MASS        299.0794
DBLINKS     CAS: 108605-70-5
            PubChem: 10665
            KNApSAcK: C00001527
            NIKKAJI: J704.944G
ATOM        22
            1   C8y C    -1.0035    1.0724
            2   C8y C    -1.0035    1.9000
            3   N1b N    -0.2897    0.6586
            4   C8x C    -1.7207    0.6586
            5   C8x C    -1.7207    2.3172
            6   C6a C    -0.2897    2.3138
            7   C5a C    -0.2897   -0.1655
            8   C8x C    -2.4414    1.0724
            9   C8y C    -2.4414    1.9000
            10  O6a O     0.4207    1.8966
            11  O6a O    -0.2966    3.1414
            12  C2b C     0.4207   -0.5828
            13  O5a O    -1.0103   -0.5793
            14  O1a O    -3.1621    2.3172
            15  C2b C     0.4207   -1.4069
            16  C8y C     1.1379   -1.8207
            17  C8x C     1.1345   -2.6483
            18  C8x C     1.8586   -1.4103
            19  C8x C     1.8517   -3.0690
            20  C8x C     2.5759   -1.8276
            21  C8y C     2.5724   -2.6586
            22  O1a O     3.2828   -3.0690
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13    9  14 1
            14   12  15 2
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    8   9 2
            23   20  21 1
///
ENTRY       C08473                      Compound
NAME        Cibarian;
            beta-D-Glucopyranose, 1,6-bis(3-nitropropanoate)
FORMULA     C12H18N2O12
MASS        382.086
DBLINKS     CAS: 39797-90-5
            PubChem: 10666
            KNApSAcK: C00001531
            NIKKAJI: J585.943C
ATOM        26
            1   C1y C     0.9966    0.1241
            2   O2x O     0.2793    0.5345
            3   C1y C     0.9966   -0.7069
            4   O7a O     1.7069    0.5379
            5   C1y C    -0.4414    0.1241
            6   C1y C     0.2793   -1.1241
            7   O1a O     1.7069   -1.1241
            8   C7a C     2.4241    0.1310
            9   C1y C    -0.4414   -0.7069
            10  C1b C    -1.1552    0.5345
            11  O1a O     0.2724   -1.9517
            12  C1b C     3.1414    0.5448
            13  O6a O     2.4207   -0.6966
            14  O1a O    -1.1586   -1.1172
            15  O7a O    -1.8724    0.1276
            16  C1b C     3.8586    0.1345
            17  C7a C    -2.5862    0.5379
            18  N2b N     4.5724    0.5483 #+
            19  C1b C    -3.3034    0.1310
            20  O6a O    -2.5931    1.3690
            21  O3a O     4.5655    1.3759
            22  O3a O     5.2862    0.1379 #-
            23  C1b C    -4.0207    0.5448
            24  N2b N    -4.7379    0.1345 #+
            25  O3a O    -4.7414   -0.6931
            26  O3a O    -5.4586    0.5483 #-
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24   24  25 2
            25   24  26 1
            26    6   9 1
///
ENTRY       C08474                      Compound
NAME        Coronarian;
            alpha-D-Glucopyranose, 2,6-bis(3-nitropropanoate)
FORMULA     C12H18N2O12
MASS        382.086
DBLINKS     CAS: 63505-68-0
            PubChem: 10667
            KNApSAcK: C00001532
            NIKKAJI: J18.032G
ATOM        26
            1   C1y C     0.9966   -0.3862
            2   C1y C     0.2793   -0.8034
            3   C1y C     0.9966    0.4414
            4   O7a O     1.7069   -0.8000
            5   C1y C    -0.4414   -0.3862
            6   O1a O     0.2724   -1.6345
            7   O2x O     0.2793    0.8552
            8   O1a O     1.7069    0.8586
            9   C7a C     2.4241   -0.3828
            10  C1y C    -0.4414    0.4414
            11  O1a O    -1.1586   -0.8000
            12  C1b C     3.1414   -0.7966
            13  O6a O     2.4207    0.4448
            14  C1b C    -1.1552    0.8552
            15  C1b C     3.8586   -0.3793
            16  O7a O    -1.8724    0.4448
            17  N2b N     4.5724   -0.7897 #+
            18  C7a C    -2.5862    0.8586
            19  O3a O     4.5655   -1.6207
            20  O3a O     5.2862   -0.3759 #-
            21  C1b C    -3.3034    0.4517
            22  O6a O    -2.5931    1.6897
            23  C1b C    -4.0207    0.8621
            24  N2b N    -4.7379    0.4552 #+
            25  O3a O    -4.7414   -0.3759
            26  O3a O    -5.4586    0.8655 #-
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   21  23 1
            23   23  24 1
            24   24  25 2
            25   24  26 1
            26    7  10 1
///
ENTRY       C08475                      Compound
NAME        Cucumopine
FORMULA     C11H13N3O6
MASS        283.0804
DBLINKS     CAS: 110342-24-0
            PubChem: 10668
            KNApSAcK: C00001533
            NIKKAJI: J227.906A J586.154C
ATOM        20
            1   C1z C     0.1379   -0.3379
            2   C8y C     0.8552    0.0793
            3   N1x N    -0.5793    0.0793
            4   C1b C     0.1310   -1.1586
            5   C6a C     0.8552   -0.7448
            6   C8y C     0.8552    0.9069
            7   N4x N     1.6448   -0.1759
            8   C1y C    -0.5759    0.9069
            9   C1b C    -0.5862   -1.5690
            10  O6a O     0.8517   -1.5724
            11  O6a O     1.6828   -0.7414
            12  C1x C     0.1414    1.3172
            13  N5x N     1.6414    1.1621
            14  C8x C     2.1310    0.4931
            15  C6a C    -1.2897    1.3310
            16  C6a C    -1.2966   -1.1586
            17  O6a O    -2.0069    0.9241
            18  O6a O    -1.2793    2.1586
            19  O6a O    -2.0138   -1.5690
            20  O6a O    -1.3000   -0.3276
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Down
            15    9  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
            20    8  12 1
            21   13  14 2
///
ENTRY       C08476                      Compound
NAME        Chelidonic acid;
            4-Oxo-4H-pyran-2,6-dicarboxylic acid
FORMULA     C7H4O6
MASS        184.0008
REMARK
DBLINKS     CAS: 99-32-1
            PubChem: 10669
            KNApSAcK: C00001304
            NIKKAJI: J4.968I
ATOM        13
            1   C8y C    -0.7172   -0.0966
            2   O2x O     0.0000   -0.5103
            3   C8x C    -0.7172    0.7310
            4   C6a C    -1.4379   -0.5103
            5   C8y C     0.7172   -0.0966
            6   C8y C     0.0000    1.1483
            7   O6a O    -2.1552   -0.0966
            8   O6a O    -1.4379   -1.3379
            9   C8x C     0.7172    0.7310
            10  C6a C     1.4379   -0.5103
            11  O5x O     0.0034    1.9793
            12  O6a O     2.1552   -0.0966
            13  O6a O     1.4379   -1.3379
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11   10  12 1
            12   10  13 2
            13    6   9 1
///
ENTRY       C08477                      Compound
NAME        Dianthalexin
FORMULA     C14H9NO3
MASS        239.0582
DBLINKS     CAS: 85915-62-4
            PubChem: 10670
            KNApSAcK: C00001536
            NIKKAJI: J454.224J
ATOM        18
            1   C8y C    -0.8793   -0.0414
            2   C8y C    -0.8759    0.7897
            3   N5x N    -0.1621   -0.4586
            4   C8x C    -1.5897   -0.4586
            5   C8y C    -0.1552    1.1966
            6   C8x C    -1.5897    1.2000
            7   C8y C     0.5586   -0.0448
            8   C8y C    -2.3069   -0.0414
            9   O7x O     0.5621    0.7828
            10  O6a O    -0.1621    2.0310
            11  C8x C    -2.3069    0.7897
            12  C8y C     1.2724   -0.4655
            13  O1a O    -3.0276   -0.4517
            14  C8x C     1.2690   -1.2931
            15  C8x C     1.9931   -0.0517
            16  C8x C     1.9862   -1.7103
            17  C8x C     2.7103   -0.4724
            18  C8x C     2.7069   -1.3000
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7   9 1
            19    8  11 1
            20   17  18 1
///
ENTRY       C08478                      Compound
NAME        Dianthramine
FORMULA     C14H11NO6
MASS        289.0586
DBLINKS     CAS: 136945-65-8
            PubChem: 10671
            KNApSAcK: C00001537
            NIKKAJI: J2.766.051G
ATOM        21
            1   C8y C     0.3793    0.6103
            2   C8y C     0.3897    1.4310
            3   N1b N    -0.3379    0.2034
            4   C8x C     1.0897    0.1828
            5   C8x C     1.1103    1.8379
            6   C6a C    -0.3207    1.8483
            7   C8y C    -0.3483   -0.6207
            8   C8y C     1.8138    0.5897
            9   C8x C     1.8241    1.4172
            10  O6a O    -1.0414    1.4448
            11  O6a O    -0.3103    2.6759
            12  C8y C    -1.0724   -1.0276
            13  C8x C     0.3621   -1.0379
            14  O1a O     2.5241    0.1552
            15  C8x C    -1.0793   -1.8552
            16  C6a C    -1.7793   -0.6103
            17  C8y C     0.3552   -1.8690
            18  C8x C    -0.3655   -2.2793
            19  O6a O    -2.5000   -1.0138
            20  O6a O    -1.7690    0.2172
            21  O1a O     1.0655   -2.3034
BOND        22
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14   12  15 2
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21    8   9 2
            22   17  18 2
///
ENTRY       C08480                      Compound
NAME        6-Hydroxykynurenic acid
FORMULA     C10H7NO4
MASS        205.0375
DBLINKS     PubChem: 10673
            KNApSAcK: C00001540
            NIKKAJI: J101.665B
ATOM        15
            1   C8y C    -0.3862   -0.3862
            2   C8y C    -0.3793    0.4414
            3   N4x N     0.3276   -0.8069
            4   C8x C    -1.1069   -0.7931
            5   C8y C     0.3345    0.8517
            6   C8x C    -1.0897    0.8586
            7   C8y C     1.0483   -0.3931
            8   C8x C    -1.8172   -0.3690
            9   C8x C     1.0517    0.4379
            10  O5x O     0.3414    1.6793
            11  C8y C    -1.8103    0.4552
            12  C6a C     1.7621   -0.8103
            13  O1a O    -2.5241    0.8655
            14  O6a O     2.4793   -0.3931
            15  O6a O     1.7690   -1.6379
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15    7   9 2
            16    8  11 1
///
ENTRY       C08481                      Compound
NAME        Indican;
            Indican, plant
FORMULA     C14H17NO6
MASS        295.1056
REACTION    R06048
ENZYME      2.4.1.220
DBLINKS     CAS: 487-60-5
            PubChem: 10674
            ChEBI: 16700
            KNApSAcK: C00001541
            NIKKAJI: J6.023B
ATOM        21
            1   C8y C    -2.1931   -0.6483
            2   C8y C    -0.8414   -0.6517
            3   C8y C    -2.1931   -1.4310
            4   C8x C    -2.8759   -0.2517
            5   O2a O    -0.1586   -0.2552
            6   C8x C    -0.8414   -1.4345
            7   N4x N    -1.5241   -1.8276
            8   C8x C    -2.8759   -1.8207
            9   C8x C    -3.5552   -0.6483
            10  C1y C     0.8828    0.3759
            11  C8x C    -3.5552   -1.4310
            12  O2x O     1.5621   -0.0172
            13  C1y C     0.8828    1.1586
            14  C1y C     2.2448    0.3759
            15  C1y C     1.5621    1.5586
            16  O1a O     0.2069    1.5552
            17  C1y C     2.2448    1.1621
            18  C1b C     2.9276   -0.0138
            19  O1a O     1.5690    2.3379
            20  O1a O     2.9310    1.5483
            21  O1a O     3.6069    0.3793
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9    10   5 1 #Up
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1 #Up
            19   17  20 1 #Down
            20   18  21 1
            21    6   7 1
            22    9  11 1
            23   15  17 1
///
ENTRY       C08482                      Compound
NAME        Cucurbic acid
FORMULA     C12H20O3
MASS        212.1412
DBLINKS     CAS: 58240-50-9
            PubChem: 10675
            ChEBI: 18446
            KNApSAcK: C00001305
            NIKKAJI: J40.306G
ATOM        15
            1   C1y C     5.9763   -6.6401
            2   C1y C     5.9728   -7.4608
            3   C1y C     5.1970   -6.3918
            4   C1b C     6.8073   -5.9056
            5   C1x C     5.2073   -7.7125
            6   C1b C     6.6797   -7.8642
            7   C1x C     4.7211   -7.0573
            8   O1a O     4.9315   -5.5953
            9   C2b C     7.5108   -6.3194
            10  C6a C     7.3832   -7.4608
            11  C2b C     8.3177   -6.3194
            12  O6a O     8.0866   -7.8642
            13  C1b C     9.0177   -5.9056
            14  C1a C     9.7142   -6.3091
            15  O6a O     7.3792   -6.7500
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     6  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14    5   7 1
            15   10  15 2
///
ENTRY       C08483                      Compound
NAME        14-Dihydroxycornestin;
            Cornexistin
FORMULA     C16H20O6
MASS        308.126
DBLINKS     CAS: 123068-35-9
            PubChem: 10676
            KNApSAcK: C00001306
            NIKKAJI: J440.906J
ATOM        22
            1   C2y C     0.6207    0.3724
            2   C2y C     0.0138    0.8586
            3   C1y C     0.8241   -0.4793
            4   C7x C     1.2724    0.8000
            5   C1x C    -0.8793    0.8586
            6   C7x C     0.2862    1.5862
            7   C1y C     0.4172   -1.1724
            8   C1b C     1.5241   -0.0793
            9   O7x O     1.0690    1.5552
            10  O6a O     2.0276    0.5172
            11  C2y C    -1.5345    0.3759
            12  O6a O    -0.1552    2.2586
            13  C5x C    -0.4759   -1.5759
            14  O1a O     0.9586   -1.7655
            15  C1b C     2.2207   -0.4793
            16  C1y C    -1.7379   -0.4793
            17  C2b C    -2.2310    0.7759
            18  C1x C    -1.2448   -1.2517
            19  O5x O    -0.4345   -2.4690
            20  C1a C     2.9138   -0.0793
            21  O1a O    -2.5345   -0.5034
            22  C1a C    -2.9241    0.3759
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1 #Down
            14    8  15 1
            15   11  16 1
            16   11  17 2
            17   13  18 1
            18   13  19 2
            19   15  20 1
            20   16  21 1 #Down
            21   17  22 1
            22    6   9 1
            23   16  18 1
///
ENTRY       C08484                      Compound
NAME        Epoxymurin-A
FORMULA     C35H62O3
MASS        530.4699
DBLINKS     CAS: 151484-64-9
            PubChem: 10677
            KNApSAcK: C00001307
            NIKKAJI: J2.766.052E
ATOM        38
            1   C1y C    -0.2034    0.0345
            2   C1y C    -0.6241    0.0345
            3   O2x O    -0.4138    0.4034
            4   C1b C     0.2517    0.0310
            5   C1b C    -0.9862   -0.1759
            6   C1b C     0.6172    0.2414
            7   C1b C    -1.3931   -0.1793
            8   C1b C     0.9828    0.0310
            9   C2b C    -1.7586    0.0310
            10  C1b C     1.3483    0.2414
            11  C2b C    -2.1828    0.0310
            12  C1b C     1.7138    0.0310
            13  C1b C    -2.5483   -0.1793
            14  C1b C     2.0759    0.2414
            15  C1b C    -2.9103    0.0310
            16  C1b C     2.4414    0.0310
            17  C1b C    -3.2759   -0.1793
            18  C1b C     2.8069    0.2414
            19  C1b C    -3.6414    0.0310
            20  C1b C     3.1724    0.0310
            21  C1b C    -4.0069   -0.1793
            22  C1b C     3.5379    0.2414
            23  C1b C    -4.3724    0.0310
            24  C1b C     3.9000    0.0310
            25  C1b C    -4.7345   -0.1793
            26  C1b C     4.2655    0.2414
            27  C1b C    -5.1000    0.0310
            28  C2y C     4.6310    0.0310
            29  C1b C    -5.4655   -0.1793
            30  C2x C     4.9724    0.2793
            31  C7x C     4.7621   -0.3690
            32  C1b C    -5.8310    0.0310
            33  C1y C     5.3138    0.0310
            34  O7x O     5.1828   -0.3690
            35  O6a O     4.5138   -0.7103
            36  C1b C    -6.1931   -0.1793
            37  C1a C     5.7138    0.1621
            38  C1a C    -6.5621    0.0310
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 2
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 2
            35   32  36 1
            36   33  37 1 #Either
            37   36  38 1
            38    2   3 1
            39   33  34 1
///
ENTRY       C08485                      Compound
NAME        2-(4-Methoxyphenethyl)chromone
FORMULA     C18H16O3
MASS        280.1099
REMARK
DBLINKS     CAS: 92911-82-5
            PubChem: 10678
            KNApSAcK: C00002435
            3DMET: B02182
            NIKKAJI: J2.766.053C
ATOM        21
            1   C8y C    -2.0931   -0.8931
            2   C8y C    -2.0793   -0.0690
            3   C8y C    -1.3828   -1.3138
            4   C8x C    -2.8103   -1.3035
            5   O2x O    -1.3621    0.3345
            6   C8x C    -2.7966    0.3552
            7   C8x C    -0.6655   -0.9138
            8   O5x O    -1.3966   -2.1448
            9   C8x C    -3.5241   -0.8862
            10  C8y C    -0.6517   -0.0897
            11  C8x C    -3.5172   -0.0552
            12  C1b C     0.0724    0.3138
            13  C1b C     0.7793   -0.1103
            14  C8y C     1.5035    0.2966
            15  C8x C     2.2138   -0.1310
            16  C8x C     1.5138    1.1241
            17  C8x C     2.9379    0.2759
            18  C8x C     2.2379    1.5276
            19  C8y C     2.9517    1.1035
            20  O2a O     3.6759    1.5069
            21  C1a C     4.3897    1.0828
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20   20  21 1
            21    7  10 2
            22    9  11 1
            23   18  19 1
///
ENTRY       C08486                      Compound
NAME        Ethyl(E,Z)-decadienoate;
            2,4-Decadienoic acid, ethyl ester, (2E,4Z)-;
            Ethyl trans-2,cis-4-decadienoate
FORMULA     C12H20O2
MASS        196.1463
DBLINKS     CAS: 3025-30-7
            PubChem: 10679
            KNApSAcK: C00001309
            NIKKAJI: J22.611D
ATOM        14
            1   C2b C    -1.3103   -0.2724
            2   C2b C    -0.5931    0.1448
            3   C7a C    -2.0276    0.1448
            4   C2b C     0.1276   -0.2724
            5   O7a O    -2.7483   -0.2724
            6   O6a O    -2.0276    0.9724
            7   C2b C     0.9000   -0.2621
            8   C1b C    -3.4655    0.1448
            9   C1b C     1.6241    0.1552
            10  C1a C    -4.1828   -0.2724
            11  C1b C     2.3414   -0.2621
            12  C1b C     3.0655    0.1552
            13  C1b C     3.7897   -0.2621
            14  C1a C     4.5103    0.1552
BOND        13
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
///
ENTRY       C08487                      Compound
NAME        Ethyl 2-methylbut-2-enoate;
            2-Butenoic acid, 2-methyl-, ethyl ester, (2E)-;
            Ethyl tiglate
FORMULA     C7H12O2
MASS        128.0837
DBLINKS     CAS: 5837-78-5
            PubChem: 10680
            KNApSAcK: C00001310
            NIKKAJI: J107.434B
ATOM        9
            1   C7a C    -0.0793    0.2310
            2   C2c C     0.6345   -0.1828
            3   O7a O    -0.7966   -0.1828
            4   O6a O    -0.0793    1.0586
            5   C2b C     1.3552    0.2310
            6   C1a C     0.6345   -1.0103
            7   C1b C    -1.5103    0.2276
            8   C1a C     2.0724   -0.1828
            9   C1a C    -2.2276   -0.1828
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
///
ENTRY       C08488                      Compound
NAME        Giganin
FORMULA     C35H64O6
MASS        580.4703
DBLINKS     CAS: 151484-76-3
            PubChem: 10681
            KNApSAcK: C00001311
            NIKKAJI: J752.566D
ATOM        41
            1   C2y C    44.3213  -23.9835
            2   C2x C    45.4448  -23.1665
            3   C7x C    44.7524  -25.3110
            4   C1b C    43.1071  -23.2912
            5   C1y C    46.5794  -23.9835
            6   O7x O    46.1483  -25.3110
            7   O6a O    43.9354  -26.4344
            8   C1c C    41.9044  -23.9835
            9   C1a C    47.9068  -23.5521
            10  C1b C    40.6901  -23.2912
            11  O1a O    41.9044  -25.3791
            12  C1b C    39.4874  -23.9835
            13  C1b C    38.2847  -23.2912
            14  C1b C    37.0705  -23.9835
            15  C1b C    35.8677  -23.2912
            16  C1c C    34.6538  -23.9835
            17  C1b C    33.4508  -23.2912
            18  O1a O    34.6538  -25.3791
            19  C1b C    32.2480  -23.9835
            20  C2b C    31.0341  -23.2912
            21  C2b C    29.5135  -23.2685
            22  C1b C    28.3108  -23.9720
            23  C1b C    27.1077  -23.2685
            24  C1c C    25.8938  -23.9720
            25  C1c C    24.6911  -23.2685
            26  O1a O    25.8938  -25.3679
            27  O1a O    24.6911  -21.8844
            28  C1b C    23.4976  -23.9400
            29  C1b C    22.2851  -23.2400
            30  C1b C    21.0727  -23.9400
            31  C1b C    19.8603  -23.2400
            32  C1b C    18.6478  -23.9400
            33  C1b C    17.4354  -23.2400
            34  C1b C    16.2230  -23.9400
            35  C1b C    15.0105  -23.2400
            36  C1b C    13.7981  -23.9400
            37  C1b C    12.5856  -23.2400
            38  C1b C    11.3732  -23.9400
            39  C1b C    10.1608  -23.2400
            40  C1b C     8.9403  -23.9447
            41  C1a C     7.7407  -23.2520
BOND        41
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1 #Down
            9     8  10 1
            10    8  11 1 #Down
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1 #Up
            26   25  27 1 #Up
            27    5   6 1
            28   25  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  33 1
            34   33  34 1
            35   34  35 1
            36   35  36 1
            37   36  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
///
ENTRY       C08489                      Compound
NAME        (Z)-3,5-Hexadienyl butyrate
FORMULA     C10H16O2
MASS        168.115
DBLINKS     CAS: 69925-34-4
            PubChem: 10682
            KNApSAcK: C00001312
            NIKKAJI: J2.766.054A
ATOM        12
            1   C7a C    -1.3448    0.1310
            2   O7a O    -0.6241   -0.2828
            3   C1b C    -2.0586   -0.2828
            4   O6a O    -1.3448    0.9621
            5   C1b C     0.0862    0.1345
            6   C1b C    -2.7793    0.1310
            7   C1b C     0.8000   -0.2724
            8   C1a C    -3.4966   -0.2828
            9   C2b C     1.5103    0.1414
            10  C2b C     2.3379    0.1414
            11  C2b C     3.0483   -0.2655
            12  C2a C     3.8724   -0.2655
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
///
ENTRY       C08490                      Compound
NAME        Jasmone;
            cis-Jasmone
FORMULA     C11H16O
MASS        164.1201
REMARK
DBLINKS     CAS: 488-10-8
            PubChem: 10683
            LIPIDMAPS: LMFA02020009
            KNApSAcK: C00001313 C00029353
            3DMET: B02183
            NIKKAJI: J2.598D
ATOM        12
            1   C2y C    26.8727  -16.7764
            2   C2y C    26.7150  -18.1667
            3   C5x C    25.5874  -16.1982
            4   C1b C    28.0877  -16.0755
            5   C1x C    25.3421  -18.4589
            6   C1a C    27.7606  -19.1132
            7   C1x C    24.6411  -17.2438
            8   O5x O    25.2896  -14.8195
            9   C2b C    29.3027  -16.7764
            10  C2b C    30.6348  -16.7880
            11  C1b C    31.8556  -16.0813
            12  C1a C    33.0707  -16.7880
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 1
            12    5   7 1
///
ENTRY       C08491                      Compound
NAME        (-)-Jasmonic acid;
            Jasmonic acid;
            {(1R,2R)-3-Oxo-2-[(Z)pent-2-enyl]cyclopent-2-enyl}acetic acid;
            Jasmonate
FORMULA     C12H18O3
MASS        210.1256
REMARK
COMMENT     Source: Lasiodiplodia theobromae [TAX:502207]
REACTION    R05759
PATHWAY     ko00592  alpha-Linolenic acid metabolism
            map01060  Biosynthesis of plant secondary metabolites
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko04626  Plant-pathogen interaction
ENZYME      2.1.1.141
DBLINKS     CAS: 6894-38-8
            PubChem: 10684
            ChEBI: 18292
            KNApSAcK: C00000218
            3DMET: B02184
            NIKKAJI: J15.678G
ATOM        15
            1   C1y C    26.7465  -16.8382
            2   C1y C    26.7406  -18.2264
            3   C5x C    25.4283  -16.4182
            4   C1b C    28.1522  -15.5958
            5   C1x C    25.4457  -18.6522
            6   C1b C    27.9363  -18.9088
            7   C1x C    24.6233  -17.5439
            8   O5x O    24.9792  -15.0709
            9   C2b C    29.3421  -16.2957
            10  C6a C    29.1263  -18.2264
            11  C2b C    30.7070  -16.2957
            12  O6a O    30.3161  -18.9088
            13  C1b C    31.8911  -15.5958
            14  C1a C    33.0692  -16.2783
            15  O6a O    29.1194  -17.0241
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14    5   7 1
            15   10  15 2
///
ENTRY       C08492                      Compound
NAME        Leaf alcohol;
            3-Hexen-1-ol;
            3-Hexenol;
            (3Z)-3-Hexen-1-ol;
            cis-3-Hexen-1-ol
FORMULA     C6H12O
MASS        100.0888
DBLINKS     CAS: 928-96-1
            PubChem: 10685
            ChEBI: 28857
            KNApSAcK: C00000356
            NIKKAJI: J6.411D
ATOM        7
            1   C2b C     0.0483    0.1759
            2   C2b C    -0.7793    0.1759
            3   C1b C     0.7621   -0.2345
            4   C1b C    -1.4931   -0.2345
            5   C1b C     1.4793    0.1759
            6   C1a C    -2.2103    0.1759
            7   O1a O     2.1931   -0.2345
BOND        6
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
///
ENTRY       C08493                      Compound
NAME        Indole-3-carboxaldehyde;
            Indole-3-carbaldehyde
FORMULA     C9H7NO
MASS        145.0528
DBLINKS     CAS: 487-89-8
            PubChem: 10686
            KNApSAcK: C00000112
            PDB-CCD: I3A
            NIKKAJI: J26.057F
ATOM        11
            1   C8y C    -0.0828   -0.1034
            2   C8y C    -0.0655    0.7241
            3   C8y C     0.7000   -0.3759
            4   C8x C    -0.8034   -0.5000
            5   N4x N     0.7276    0.9621
            6   C8x C    -0.7759    1.1517
            7   C8x C     1.2000    0.2862
            8   C4a C     0.7000   -1.2000
            9   C8x C    -1.5138   -0.0759
            10  C8x C    -1.5000    0.7517
            11  O4a O     1.4138   -1.6172
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 2
            11    5   7 1
            12    9  10 1
///
ENTRY       C08494                      Compound
NAME        Isotan B
FORMULA     C14H15NO7
MASS        309.0849
DBLINKS     CAS: 20307-14-6
            PubChem: 10687
            KNApSAcK: C00001542
            NIKKAJI: J283.554A
ATOM        22
            1   C8y C    -2.2448    0.4310
            2   C8y C    -0.8621    0.4276
            3   C8y C    -2.2483   -0.3690
            4   C8x C    -2.9483    0.8379
            5   O7a O    -0.2897    0.9966
            6   C8x C    -0.8655   -0.3724
            7   N4x N    -1.5621   -0.7793
            8   C8x C    -2.9483   -0.7724
            9   C8x C    -3.6414    0.4345
            10  C7a C     0.4862    0.7897
            11  C8x C    -3.6414   -0.3690
            12  C1y C     0.8862    0.0966
            13  O6a O     1.0552    1.3586
            14  O2x O     1.5448    0.5724
            15  C1y C     1.1414   -0.6655
            16  C1z C     2.1966    0.0966
            17  C1y C     1.9448   -0.6655
            18  O1a O     0.7448   -1.3621
            19  C1b C     2.8931   -0.3034
            20  O1a O     2.4069    0.8759
            21  O1a O     2.3552   -1.3621
            22  O1a O     3.5931    0.1000
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   10  12 1
            12   10  13 2
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1 #Down
            19   16  20 1 #Up
            20   17  21 1 #Up
            21   19  22 1
            22    6   7 1
            23    9  11 1
            24   16  17 1
///
ENTRY       C08495                      Compound
NAME        Karakin;
            beta-D-Glucopyranose, 1,2,6-tris(3-nitropropanoate)
FORMULA     C15H21N3O15
MASS        483.0973
DBLINKS     CAS: 1400-11-9
            PubChem: 10688
            KNApSAcK: C00001543
            NIKKAJI: J92.792I
ATOM        33
            1   C1y C     0.4621    0.7586
            2   C1y C     0.4621   -0.0724
            3   O2x O    -0.2552    1.1690
            4   O7a O     1.1724    1.1724
            5   C1y C    -0.2552   -0.4897
            6   O7a O     1.1724   -0.4897
            7   C1y C    -0.9759    0.7586
            8   C7a C     1.8897    0.7655
            9   C1y C    -0.9759   -0.0724
            10  O1a O    -0.2621   -1.3172
            11  C7a C     1.1690   -1.3069
            12  C1b C    -1.6897    1.1690
            13  C1b C     2.6069    1.1793
            14  O6a O     1.8862   -0.0621
            15  O1a O    -1.6931   -0.4828
            16  C1b C     1.8828   -1.7172
            17  O6a O     0.4552   -1.7138
            18  O7a O    -2.4069    0.7621
            19  C1b C     3.3241    0.7690
            20  C1b C     1.8828   -2.5379
            21  C7a C    -3.1207    1.1724
            22  N2b N     4.0379    1.1828 #+
            23  N2b N     2.5966   -2.9517 #+
            24  C1b C    -3.8379    0.7655
            25  O6a O    -3.1276    2.0035
            26  O3a O     4.0310    2.0103
            27  O3a O     4.7517    0.7724 #-
            28  O3a O     3.3069   -2.5345
            29  O3a O     2.5897   -3.7759 #-
            30  C1b C    -4.5552    1.1793
            31  N2b N    -5.2724    0.7690 #+
            32  O3a O    -5.2759   -0.0586
            33  O3a O    -5.9931    1.1828 #-
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 2
            25   22  26 2
            26   22  27 1
            27   23  28 2
            28   23  29 1
            29   24  30 1
            30   30  31 1
            31   31  32 2
            32   31  33 1
            33    7   9 1
///
ENTRY       C08496                      Compound
NAME        Lycomarasmine B;
            Lycomarasmine
FORMULA     C9H15N3O7
MASS        277.091
DBLINKS     CAS: 7611-43-0
            PubChem: 10689
            NIKKAJI: J15.391E
ATOM        19
            1   C1c C    -0.1517   -0.8690
            2   C1b C    -0.1483   -0.0448
            3   N1b N    -0.8690   -1.2793
            4   C6a C     0.5655   -1.2862
            5   N1b N     0.5690    0.3621
            6   C1b C    -1.5828   -0.8655
            7   O6a O     1.2759   -0.8724
            8   O6a O     0.5690   -2.1172
            9   C1c C     0.5621    1.1931
            10  C5a C    -2.2931   -1.2759
            11  C1b C     1.2759    1.6103
            12  C6a C    -0.1552    1.6103
            13  N1a N    -3.0069   -0.8621
            14  O5a O    -2.3000   -2.1000
            15  C6a C     1.9931    1.1897
            16  O6a O    -0.8690    1.1966
            17  O6a O    -0.1448    2.4379
            18  O6a O     2.7103    1.6069
            19  O6a O     1.9966    0.3586
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     9   5 1 #Down
            9     6  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   12  16 1
            16   12  17 2
            17   15  18 1
            18   15  19 2
///
ENTRY       C08497                      Compound
NAME        Leaf aldehyde;
            (E)-2-Hexenal
FORMULA     C6H10O
MASS        98.0732
DBLINKS     CAS: 6728-26-3
            PubChem: 10690
            LipidBank: DLD0002
            KNApSAcK: C00000351
            NIKKAJI: J36.838E
ATOM        7
            1   C2b C     0.0000    0.2345
            2   C1b C    -0.7172   -0.1793
            3   C2b C     0.7172   -0.1724
            4   C1b C    -1.4345    0.2310
            5   C4a C     1.4345    0.2379
            6   C1a C    -2.1517   -0.1828
            7   O4a O     2.1483   -0.1690
BOND        6
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
///
ENTRY       C08498                      Compound
NAME        Lilac aldehyde
FORMULA     C10H16O2
MASS        168.115
DBLINKS     CAS: 81967-88-6
            PubChem: 10691
            ChEBI: 27733
            KNApSAcK: C00001316
            NIKKAJI: J501.066G
ATOM        12
            1   C1y C     0.4345   -0.0862
            2   O2x O    -0.2172    0.3897
            3   C1x C     0.1828   -0.8483
            4   C1c C     1.1310    0.3172
            5   C1z C    -0.8724   -0.0862
            6   C1x C    -0.6207   -0.8483
            7   C4a C     1.8241   -0.0862
            8   C1a C     1.1310    1.1241
            9   C2b C    -1.6103    0.4483
            10  C1a C    -1.5276   -0.6483
            11  O4a O     2.5241    0.3172
            12  C2a C    -2.3793    0.0069
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     5  10 1 #Down
            10    7  11 2
            11    9  12 2
            12    5   6 1
///
ENTRY       C08499                      Compound
NAME        Nona-2,6-dienal;
            2,6-Nonadienal, (2E,6Z)-
FORMULA     C9H14O
MASS        138.1045
DBLINKS     CAS: 557-48-2
            PubChem: 10692
            ChEBI: 7610
            KNApSAcK: C00001317
            NIKKAJI: J59.348F
ATOM        10
            1   C1b C    -0.3241    0.2448
            2   C1b C     0.3931   -0.1690
            3   C2b C    -1.0379   -0.1690
            4   C2b C     1.1069    0.2448
            5   C2b C    -1.8655   -0.1621
            6   C2b C     1.8207   -0.1690
            7   C1b C    -2.5793    0.2517
            8   C4a C     2.5345    0.2448
            9   C1a C    -3.2897   -0.1621
            10  O4a O     3.2483   -0.1690
BOND        9
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
///
ENTRY       C08501                      Compound
NAME        gamma-Nonalactone;
            Dihydro-5-pentyl-2(3H)-furanone
FORMULA     C9H16O2
MASS        156.115
DBLINKS     CAS: 104-61-0
            PubChem: 10694
            KNApSAcK: C00001318
            NIKKAJI: J2.412K
ATOM        11
            1   C1y C     0.4759   -0.0345
            2   O7x O     1.1483    0.4483
            3   C1x C     0.7345   -0.8241
            4   C1b C    -0.2379    0.3759
            5   C7x C     1.8172   -0.0379
            6   C1x C     1.5586   -0.8241
            7   C1b C    -0.9517   -0.0345
            8   O6a O     2.6000    0.2138
            9   C1b C    -1.6655    0.3759
            10  C1b C    -2.3828   -0.0345
            11  C1a C    -3.0966    0.3759
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11    5   6 1
///
ENTRY       C08502                      Compound
NAME        Parasorbic acid
FORMULA     C6H8O2
MASS        112.0524
DBLINKS     CAS: 10048-32-5
            PubChem: 10695
            KNApSAcK: C00000303
            NIKKAJI: J51.180C
ATOM        8
            1   O7x O     0.0000    0.6241
            2   C1y C    -0.7172    0.2069
            3   C7x C     0.7172    0.2069
            4   C1x C    -0.7172   -0.6241
            5   C1a C    -1.4379    0.6241
            6   C2x C     0.7172   -0.6241
            7   O6a O     1.4379    0.6241
            8   C2x C     0.0000   -1.0345
BOND        8
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   8 2
///
ENTRY       C08503                      Compound
NAME        Pinolidoxin
FORMULA     C18H26O6
MASS        338.1729
DBLINKS     CAS: 152985-39-2
            PubChem: 10696
            KNApSAcK: C00001319
            NIKKAJI: J843.332A
ATOM        24
            1   C1y C    -1.7897   -0.3034
            2   O7x O    -1.0828    0.1103
            3   C1y C    -2.5103    0.1103
            4   C1b C    -1.7897   -1.1345
            5   C7x C    -0.3655   -0.3069
            6   C1y C    -2.5103    0.9414
            7   O1a O    -3.2276   -0.3069
            8   C1b C    -2.5069   -1.5483
            9   C1y C     0.3552    0.1069
            10  O6a O    -0.3690   -1.1379
            11  C2x C    -1.7897    1.3517
            12  O1a O    -3.2276    1.3552
            13  C1a C    -2.5035   -2.3793
            14  O7a O     1.0724   -0.3138
            15  C1x C     0.3586    0.9345
            16  C2x C    -1.0793    0.9414
            17  C7a C     1.7931    0.1000
            18  C1x C    -0.3586    1.3517
            19  C2b C     2.5103   -0.3207
            20  O6a O     1.7966    0.9276
            21  C2b C     3.2310    0.0931
            22  C2b C     3.9414   -0.3276
            23  C2b C     4.6621    0.0862
            24  C1a C     5.3793   -0.3310
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Either
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Either
            12    8  13 1
            13    9  14 1 #Either
            14    9  15 1
            15   11  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   17  20 2
            20   19  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   16  18 1
///
ENTRY       C08504                      Compound
NAME        Macrozamin
FORMULA     C13H24N2O11
MASS        384.138
DBLINKS     CAS: 6327-93-1
            PubChem: 10697
            KNApSAcK: C00001545
            NIKKAJI: J15.917D
ATOM        26
            1   C1y C    -0.0552    0.7000
            2   O2x O     0.6552    1.1138
            3   C1y C    -0.0552   -0.1276
            4   C1b C    -0.7724    1.1138
            5   C1y C     1.3759    0.7000
            6   C1y C     0.6552   -0.5414
            7   O1a O    -0.7724   -0.5414
            8   O2a O    -1.4034    0.5759
            9   C1y C     1.3759   -0.1276
            10  O2a O     2.0897    1.1138
            11  O1a O     0.6552   -1.3690
            12  C1y C    -2.1172    0.1586
            13  O1a O     2.0897   -0.5414
            14  C1b C     2.8000    0.7034
            15  C1y C    -2.1172   -0.6690
            16  O2x O    -2.8414    0.5724
            17  N2b N     3.5103    1.1138
            18  C1y C    -2.8414   -1.0828
            19  O1a O    -1.4069   -1.0828
            20  C1x C    -3.5517    0.1552
            21  N2b N     4.2241    0.7034 #+
            22  C1y C    -3.5517   -0.6690
            23  O1a O    -2.8414   -1.9103
            24  C1a C     4.9379    1.1207
            25  O3a O     4.2207   -0.1207 #-
            26  O1a O    -4.2690   -1.0828
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11   12   8 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 1
            18   15  19 1 #Down
            19   16  20 1
            20   17  21 2
            21   18  22 1
            22   18  23 1 #Up
            23   21  24 1
            24   21  25 1
            25   22  26 1 #Down
            26    6   9 1
            27   20  22 1
///
ENTRY       C08505                      Compound
NAME        Purpureacin-1
FORMULA     C37H66O8
MASS        638.4758
DBLINKS     CAS: 150134-21-7
            PubChem: 10698
            KNApSAcK: C00001320
            NIKKAJI: J2.766.055J
ATOM        45
            1   C1y C    -1.6552    0.1138
            2   O2x O    -2.0035    0.3690
            3   C1x C    -1.7897   -0.2966
            4   C1c C    -1.2793   -0.1000
            5   C1y C    -2.3552    0.1138
            6   C1x C    -2.2207   -0.2966
            7   C1b C    -0.9069    0.1138
            8   O1a O    -1.2793   -0.5310
            9   C1c C    -2.7276    0.3310
            10  C1b C    -0.5345   -0.1000
            11  C1b C    -3.1000    0.1138
            12  O1a O    -2.7276    0.7621
            13  C1c C    -0.1586    0.1138
            14  C1b C    -3.4724    0.3310
            15  C1y C     0.2138   -0.1000
            16  O1a O    -0.1586    0.5448
            17  C1b C    -3.8483    0.1138
            18  O2x O     0.5655    0.1552
            19  C1x C     0.3483   -0.5172
            20  C1b C    -4.2207    0.3310
            21  C1y C     0.9172   -0.1034
            22  C1x C     0.7828   -0.5172
            23  C1b C    -4.5966    0.1138
            24  C1b C     1.2931    0.1172
            25  C1b C    -4.9690    0.3310
            26  C1b C     1.6724   -0.1034
            27  C1b C    -5.3448    0.1138
            28  C1b C     2.0517    0.1172
            29  C1b C    -5.7172    0.3310
            30  C1b C     2.4276   -0.1034
            31  C1b C    -6.0897    0.1138
            32  C1b C     2.8069    0.1172
            33  C1a C    -6.4621    0.3310
            34  C1b C     3.1828   -0.1034
            35  C1b C     3.5586    0.1172
            36  C1c C     3.9379   -0.1034
            37  C1b C     4.3138    0.1172
            38  O1a O     3.9379   -0.5379
            39  C2y C     4.6931   -0.1034
            40  C7x C     4.8241   -0.5172
            41  C2x C     5.0483    0.1552
            42  O7x O     5.2655   -0.5172
            43  O6a O     4.5690   -0.8655
            44  C1y C     5.4000   -0.1034
            45  C1a C     5.8138    0.0345
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Either
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    9  12 1 #Either
            12   10  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1 #Either
            16   14  17 1
            17   15  18 1
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   36  38 1 #Either
            38   37  39 1
            39   39  40 1
            40   39  41 2
            41   40  42 1
            42   40  43 2
            43   41  44 1
            44   44  45 1 #Either
            45    5   6 1
            46   21  22 1
            47   42  44 1
///
ENTRY       C08506                      Compound
NAME        Methoxybrassinin
FORMULA     C12H14N2OS2
MASS        266.0548
DBLINKS     CAS: 105748-60-5
            PubChem: 10699
            KNApSAcK: C00001546
            NIKKAJI: J391.782G
ATOM        17
            1   C8y C    -0.7414   -0.0897
            2   C8y C    -0.7448    0.7345
            3   C8y C     0.0414   -0.3379
            4   C8x C    -1.4586   -0.5034
            5   N4y N     0.0379    0.9931
            6   C8x C    -1.4621    1.1483
            7   C8x C     0.5241    0.3276
            8   C1b C     0.0345   -1.1621
            9   C8x C    -2.1724   -0.0897
            10  O2a O     0.0310    1.8241
            11  C8x C    -2.1724    0.7379
            12  N1b N     0.7517   -1.5793
            13  C1a C    -0.6897    2.2414
            14  C2c C     1.4690   -1.1621
            15  S2a S     2.1862   -1.5793
            16  S0  S     1.4655   -0.3345
            17  C1a C     2.9000   -1.1621
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 1
            17    5   7 1
            18    9  11 1
///
ENTRY       C08507                      Compound
NAME        Miserotoxin
FORMULA     C9H17NO8
MASS        267.0954
DBLINKS     CAS: 24502-76-9
            PubChem: 10700
            ChEBI: 6951
            KNApSAcK: C00001547
            NIKKAJI: J16.678B
ATOM        18
            1   C1y C    -0.3931    0.2276
            2   O2x O    -1.1103    0.6379
            3   C1y C    -0.3931   -0.6034
            4   O2a O     0.3172    0.6414
            5   C1y C    -1.8310    0.2276
            6   C1y C    -1.1103   -1.0207
            7   O1a O     0.3172   -1.0207
            8   C1b C     1.0345    0.2345
            9   C1y C    -1.8310   -0.6034
            10  C1b C    -2.5448    0.6379
            11  O1a O    -1.1172   -1.8483
            12  C1b C     1.7517    0.6483
            13  O1a O    -2.5483   -1.0138
            14  O1a O    -3.2621    0.2310
            15  C1b C     2.4690    0.2379
            16  N2b N     3.1828    0.6517 #+
            17  O3a O     3.1759    1.4793
            18  O3a O     3.8966    0.2414 #-
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18    6   9 1
///
ENTRY       C08509                      Compound
NAME        Putaminoxin
FORMULA     C12H20O3
MASS        212.1412
DBLINKS     CAS: 172104-03-9
            PubChem: 10702
            KNApSAcK: C00001321
            NIKKAJI: J691.041F
ATOM        15
            1   C1y C     0.9586    0.3310
            2   O7x O     0.9552   -0.5000
            3   C1x C     0.2448    0.7483
            4   C1b C     1.6759    0.7379
            5   C7x C     0.2345   -0.9103
            6   C2x C    -0.4759    0.3345
            7   C1b C     2.3897    0.3207
            8   C1x C    -0.4793   -0.4931
            9   O6a O     0.2310   -1.7379
            10  C2x C    -1.1931    0.7517
            11  C1a C     3.1069    0.7310
            12  C1x C    -1.1931   -0.9069
            13  C1y C    -1.9138    0.3345
            14  C1x C    -1.9138   -0.4931
            15  O1a O    -2.6276    0.7483
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1 #Down
            15   13  14 1
///
ENTRY       C08510                      Compound
NAME        Ruscopine
FORMULA     C16H26N4O2
MASS        306.2056
COMMENT     (+)-form
DBLINKS     CAS: 3912-65-0
            PubChem: 10703
            KNApSAcK: C00001553
            NIKKAJI: J8.274K
ATOM        22
            1   C8y C    -2.5379   -0.2690
            2   C8y C    -2.5379   -1.0966
            3   C8x C    -1.8241    0.1448
            4   O2a O    -3.2586    0.1414
            5   C8x C    -1.8276   -1.5035
            6   O2a O    -3.2586   -1.5069
            7   C8y C    -1.1069   -0.2655
            8   C1a C    -3.9724   -0.2690
            9   C8x C    -1.1069   -1.0931
            10  C1a C    -3.9724   -1.0897
            11  C1b C    -0.3897    0.1448
            12  C1b C     0.3276   -0.2621
            13  C1c C     1.0414    0.1517
            14  C1b C     1.0414    0.9759
            15  N1b N     1.7586   -0.2586
            16  C1b C     1.7586    1.3931
            17  C2b C     2.4759    0.1552
            18  C1b C     2.4759    0.9793
            19  N2a N     3.1931   -0.2552
            20  N1b N     3.1931    1.3966
            21  C2b C     3.9034    0.9828
            22  N2a N     4.6207    1.4000
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 1
            20   20  21 1
            21   21  22 2
            22    7   9 2
///
ENTRY       C08511                      Compound
NAME        Tenuazonic acid;
            Pyrrole-2,4-diol, 3-acetyl-5-sec-butyl-
FORMULA     C10H15NO3
MASS        197.1052
DBLINKS     CAS: 27778-66-1
            PubChem: 10704
            KNApSAcK: C00001554
            NIKKAJI: J356.638B
ATOM        14
            1   C1y C    -0.3862    0.3586
            2   C5x C    -0.1241   -0.4241
            3   N1x N     0.2862    0.8552
            4   C1c C    -1.1035    0.7759
            5   C1y C     0.7034   -0.4207
            6   O5x O    -0.6034   -1.0966
            7   C5x C     0.9586    0.3655
            8   C1b C    -1.8207    0.3586
            9   C1a C    -1.1103    1.6035
            10  C5a C     1.1897   -1.0897
            11  O5x O     1.6724    0.7862
            12  C1a C    -2.5379    0.7724
            13  C1a C     0.8586   -1.8414
            14  O5a O     2.0103   -1.0000
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    7  11 2
            11    8  12 1
            12   10  13 1
            13   10  14 2
            14    5   7 1
///
ENTRY       C08512                      Compound
NAME        Ranunculin
FORMULA     C11H16O8
MASS        276.0845
DBLINKS     CAS: 644-69-9
            PubChem: 10705
            KNApSAcK: C00001322
            NIKKAJI: J205.922C
ATOM        19
            1   C1y C    -0.3793   -0.0103
            2   O2x O    -1.0966    0.4069
            3   C1y C    -0.3793   -0.8379
            4   O2a O     0.3345    0.4034
            5   C1y C    -1.8172   -0.0103
            6   C1y C    -1.0966   -1.2517
            7   O1a O     0.3345   -1.2517
            8   C1b C     1.0483   -0.0103
            9   C1y C    -1.8172   -0.8379
            10  C1b C    -2.5345    0.4069
            11  O1a O    -1.0966   -2.0759
            12  C1y C     1.7241    0.4069
            13  O1a O    -2.5310   -1.2517
            14  O1a O    -3.2517   -0.0034
            15  O7x O     2.5483    0.4069
            16  C2x C     1.4690    1.1897
            17  C7x C     2.8069    1.1897
            18  C2x C     2.1379    1.6793
            19  O6a O     3.5931    1.4448
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11   12   8 1 #Down
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19    6   9 1
            20   17  18 1
///
ENTRY       C08513                      Compound
NAME        Acetylcaranine
FORMULA     C18H19NO4
MASS        313.1314
REMARK
DBLINKS     CAS: 14383-07-4
            PubChem: 10706
            ChEBI: 2415
            KNApSAcK: C00001557
            3DMET: B02185
            NIKKAJI: J13.453H
ATOM        23
            1   C1y C     0.5034    0.0448
            2   C1y C     1.2103   -0.3759
            3   C8y C    -0.2034   -0.3517
            4   C1y C     0.5103    0.8690
            5   N1y N     1.2310   -1.1690
            6   C2y C     1.9379    0.0448
            7   C8y C    -0.2069   -1.1690
            8   C8x C    -0.9034    0.0552
            9   C1x C     1.2310    1.2724
            10  O7a O    -0.2069    1.3069
            11  C1x C     0.4966   -1.5828
            12  C1x C     2.2241   -1.2862
            13  C1x C     2.5655   -0.5172
            14  C2x C     1.9379    0.8517
            15  C8x C    -0.9138   -1.5724
            16  C8y C    -1.6138   -0.3483
            17  C7a C    -0.1793    2.1483
            18  C8y C    -1.6241   -1.1586
            19  O2x O    -2.3793   -0.0897
            20  C1a C    -0.9000    2.5897
            21  O6a O     0.5379    2.5828
            22  O2x O    -2.3897   -1.4000
            23  C1x C    -2.8621   -0.7414
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 2
            16   10  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   19  23 1
            23    7  11 1
            24    9  14 1
            25   12  13 1
            26   16  18 1
            27   22  23 1
///
ENTRY       C08514                      Compound
NAME        3-Acetylnerbowdine
FORMULA     C19H23NO6
MASS        361.1525
REMARK
DBLINKS     CAS: 100196-22-3
            PubChem: 10707
            KNApSAcK: C00001558
            3DMET: B02186
            NIKKAJI: J2.766.060F
ATOM        26
            1   C1z C     0.0759    0.3448
            2   C8y C    -0.6207   -0.0724
            3   C1y C     0.7759   -0.0448
            4   C1x C     0.7586    0.7724
            5   C1y C     0.0621    1.1552
            6   C8y C    -0.6103   -0.8759
            7   C8x C    -1.3241    0.3241
            8   N1y N     0.7931   -0.8552
            9   C1x C     1.4655    0.3655
            10  C1x C     1.4793   -0.4276
            11  C1x C     0.7552    1.5655
            12  O1a O    -0.6517    1.5483
            13  C8y C    -1.2966   -1.2931
            14  C1x C     0.0966   -1.2690
            15  C8y C    -2.0276   -0.0966
            16  C1y C     1.4586    1.1690
            17  C8y C    -2.0069   -0.9069
            18  O2a O    -1.2793   -2.1000
            19  O2x O    -2.7966    0.1379
            20  O7a O     2.1483    1.5862
            21  O2x O    -2.7690   -1.1724
            22  C1a C    -0.5759   -2.4931
            23  C1x C    -3.2517   -0.5241
            24  C7a C     2.8724    1.1897
            25  C1a C     3.5793    1.6172
            26  O6a O     2.8897    0.3655
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Down
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    9  16 1
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25   24  26 2
            26    8  10 1 #Up
            27    8  14 1
            28   11  16 1
            29   15  17 1
            30   21  23 1
///
ENTRY       C08515                      Compound
NAME        Albomaculine
FORMULA     C19H23NO5
MASS        345.1576
DBLINKS     CAS: 668-63-3
            PubChem: 10708
            KNApSAcK: C00001559
            3DMET: B02187
            NIKKAJI: J117.978K
ATOM        25
            1   C8y C     0.0897   -0.0069
            2   C1y C     0.8103    0.4000
            3   C8y C     0.0862   -0.8345
            4   C8x C    -0.6241    0.4103
            5   C1y C     0.8241    1.2276
            6   C1y C     1.5241   -0.0207
            7   C8y C    -0.6276   -1.2483
            8   C7x C     0.8000   -1.2552
            9   C8y C    -1.3448    0.0000
            10  C2y C     1.5379    1.6345
            11  N1y N     0.2207    1.7828
            12  O7x O     1.5207   -0.8483
            13  C1x C     2.2448    0.3862
            14  C8y C    -1.3483   -0.8310
            15  O2a O    -0.6207   -2.0759
            16  O6a O     0.8069   -2.0862
            17  O2a O    -2.0724    0.4000
            18  C2x C     2.2517    1.2103
            19  C1x C     1.3724    2.4414
            20  C1x C     0.5621    2.5310
            21  C1a C    -0.4931    1.3621
            22  O2a O    -2.0655   -1.2414
            23  C1a C     0.1000   -2.4828
            24  C1a C    -2.7759   -0.0276
            25  C1a C    -2.7793   -0.8241
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 2
            18   10  19 1
            19   11  20 1
            20   11  21 1
            21   14  22 1
            22   15  23 1
            23   17  24 1
            24   22  25 1
            25    8  12 1
            26    9  14 1
            27   13  18 1
            28   19  20 1
///
ENTRY       C08516                      Compound
NAME        Amaryllisine
FORMULA     C18H23NO4
MASS        317.1627
REMARK
DBLINKS     CAS: 6874-70-0
            PubChem: 10709
            ChEBI: 2623
            KNApSAcK: C00001560
            3DMET: B02188
            NIKKAJI: J92.891G
ATOM        23
            1   C1z C     0.3138    0.5241
            2   C8y C    -0.3690    0.0931
            3   C1y C     1.0207    0.1448
            4   C1x C     1.0000    0.9517
            5   C2x C     0.2862    1.3276
            6   C8y C    -0.3379   -0.7103
            7   C8x C    -1.0828    0.4690
            8   N1y N     1.0517   -0.6552
            9   C1x C     1.7035    0.5690
            10  C1x C     1.7379   -0.2310
            11  C2x C     0.9655    1.7483
            12  C8y C    -1.0103   -1.1379
            13  C1x C     0.3759   -1.0862
            14  C8y C    -1.7621    0.0345
            15  C1y C     1.6759    1.3690
            16  C8y C    -1.7276   -0.7690
            17  O2a O    -0.9862   -1.9448
            18  O1a O    -2.4759    0.4069
            19  O2a O     2.3517    1.8069
            20  O2a O    -2.4069   -1.2000
            21  C1a C    -0.2724   -2.3172
            22  C1a C     3.0621    1.4345
            23  C1a C    -3.1138   -0.8241
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    9  15 1
            15   12  16 2
            16   12  17 1
            17   14  18 1
            18   15  19 1 #Down
            19   16  20 1
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23    8  10 1 #Up
            24    8  13 1
            25   11  15 1
            26   14  16 1
///
ENTRY       C08517                      Compound
NAME        Ambelline;
            (3alpha,11S)-1,2-Didehydro-3,7-dimethoxycrinan-11-ol
FORMULA     C18H21NO5
MASS        331.142
REMARK
DBLINKS     CAS: 3660-62-6
            PubChem: 10710
            KNApSAcK: C00001561
            3DMET: B05261
            NIKKAJI: J14.416I
ATOM        24
            1   C1z C     0.2207    0.4621
            2   C8y C    -0.4586    0.0759
            3   C1y C     0.8897    0.0655
            4   C1y C     0.8931    0.8586
            5   C2x C     0.2276    1.2414
            6   C8y C    -0.4655   -0.7034
            7   C8x C    -1.1345    0.4690
            8   N1y N     0.8897   -0.7138
            9   C1x C     1.5690    0.4483
            10  C1x C     1.5621   -0.3207
            11  O1a O     2.4172    0.3069
            12  C2x C     0.9069    1.6207
            13  C8y C    -1.1379   -1.0931
            14  C1x C     0.2103   -1.1000
            15  C8y C    -1.8103    0.0793
            16  C1y C     1.5793    1.2276
            17  C8y C    -1.8103   -0.7034
            18  O2a O    -1.1414   -1.8724
            19  O2x O    -2.5517    0.3207
            20  O2a O     2.2517    1.6241
            21  O2x O    -2.5517   -0.9414
            22  C1a C    -0.4690   -2.2621
            23  C1x C    -3.0103   -0.3103
            24  C1a C     2.9276    1.2310
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    9  16 1
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 1
            24    8  10 1 #Up
            25    8  14 1
            26   12  16 1
            27   15  17 1
            28   21  23 1
///
ENTRY       C08518                      Compound
NAME        Belladine
FORMULA     C19H25NO3
MASS        315.1834
DBLINKS     CAS: 501-06-4
            PubChem: 10711
            ChEBI: 3005
            KNApSAcK: C00001562
            3DMET: B02189
            NIKKAJI: J11.670J
ATOM        23
            1   C8y C    -1.3966    0.1586
            2   C8x C    -2.1138   -0.2586
            3   C8x C    -1.4000    0.9897
            4   C1b C    -0.6828   -0.2517
            5   C8y C    -2.8345    0.1552
            6   C8x C    -2.1172    1.4000
            7   N1c N     0.0345    0.1621
            8   C8y C    -2.8379    0.9862
            9   O2a O    -3.5517   -0.2621
            10  C1b C     0.7448   -0.2483
            11  C1a C     0.0241    0.9931
            12  O2a O    -3.5552    1.3966
            13  C1a C    -4.2655    0.1517
            14  C1b C     1.4621    0.1655
            15  C1a C    -4.2690    0.9862
            16  C8y C     2.1793   -0.2448
            17  C8x C     2.1793   -1.0724
            18  C8x C     2.9000    0.1655
            19  C8x C     2.8931   -1.4931
            20  C8x C     3.6172   -0.2483
            21  C8y C     3.6138   -1.0759
            22  O2a O     4.3276   -1.4897
            23  C1a C     5.0448   -1.0690
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    7  11 1
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   12  15 1
            15   14  16 1
            16   16  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23    6   8 2
            24   20  21 2
///
ENTRY       C08519                      Compound
NAME        Brunsvigine
FORMULA     C16H17NO4
MASS        287.1158
DBLINKS     CAS: 1354-81-0
            PubChem: 10712
            KNApSAcK: C00001563
            3DMET: B02190
            NIKKAJI: J512.173F
ATOM        21
            1   C1y C     0.0034    0.6345
            2   C2y C     0.8034    0.4448
            3   C8y C    -0.6414    0.1310
            4   C1x C     0.7000   -0.0621
            5   C1y C     1.1517   -0.2966
            6   C2x C     1.2690    1.1207
            7   C8y C    -0.6483   -0.6862
            8   C8x C    -1.3448    0.5276
            9   N1y N     0.7897   -1.0276
            10  C1x C     1.9690   -0.3690
            11  C1y C     2.0862    1.0483
            12  C1x C    -0.0069   -1.2069
            13  C8x C    -1.3448   -1.0931
            14  C8y C    -2.0483    0.1276
            15  C1y C     2.4379    0.3069
            16  O1a O     2.5552    1.7172
            17  C8y C    -2.0448   -0.6862
            18  O2x O    -2.8241    0.3759
            19  O1a O     3.2483    0.2379
            20  O2x O    -2.8172   -0.9483
            21  C1x C    -3.3000   -0.2897
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     9   4 1 #Down
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 1 #Down
            16   13  17 2
            17   14  18 1
            18   15  19 1 #Down
            19   17  20 1
            20   18  21 1
            21    5   9 1
            22    9  12 1
            23   11  15 1
            24   14  17 1
            25   20  21 1
///
ENTRY       C08520                      Compound
NAME        Candimine
FORMULA     C18H19NO6
MASS        345.1212
DBLINKS     CAS: 24585-19-1
            PubChem: 10713
            KNApSAcK: C00001564
            3DMET: B02191
            NIKKAJI: J2.766.082G
ATOM        25
            1   C1y C     0.5793    0.3828
            2   C8y C    -0.1345   -0.0276
            3   C1y C     0.5793    1.2069
            4   C1y C     1.2897   -0.0310
            5   C8y C    -0.1379   -0.8483
            6   C8x C    -0.8483    0.3862
            7   C2y C     1.2966    1.6138
            8   N1y N    -0.0276    1.7621
            9   O7x O     1.2966   -0.8552
            10  C1y C     2.0069    0.3793
            11  C8y C    -0.8448   -1.2621
            12  C7x C     0.5759   -1.2621
            13  C8y C    -1.5621   -0.0310
            14  C2x C     2.0069    1.2000
            15  C1x C     1.1276    2.4207
            16  C1x C     0.3103    2.5069
            17  C1a C    -0.7690    1.3310
            18  O1a O     2.7138   -0.0310
            19  C8y C    -1.5586   -0.8517
            20  O2a O    -0.8483   -2.0793
            21  O6a O     0.5690   -2.0793
            22  O2x O    -2.3448    0.2241
            23  O2x O    -2.3414   -1.1069
            24  C1a C    -0.1172   -2.5103
            25  C1x C    -2.8241   -0.4414
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17   10  18 1 #Down
            18   11  19 2
            19   11  20 1
            20   12  21 2
            21   13  22 1
            22   19  23 1
            23   20  24 1
            24   22  25 1
            25    9  12 1
            26   10  14 1
            27   13  19 1
            28   15  16 1
            29   23  25 1
///
ENTRY       C08521                      Compound
NAME        Caranine
FORMULA     C16H17NO3
MASS        271.1208
REMARK
DBLINKS     CAS: 477-12-3
            PubChem: 10714
            ChEBI: 3383
            KNApSAcK: C00001565
            3DMET: B02192
            NIKKAJI: J12.441I
ATOM        20
            1   C1y C     1.1862    0.0414
            2   C1y C     0.5069    0.4552
            3   N1y N     1.2103   -0.7828
            4   C2y C     1.9621    0.3241
            5   C8y C    -0.2138    0.0414
            6   C1y C     0.5138    1.2793
            7   C1x C     0.5000   -1.1966
            8   C1x C     2.0069   -1.0138
            9   C1x C     2.4690   -0.3276
            10  C2x C     1.9379    1.2655
            11  C8y C    -0.2138   -0.7862
            12  C8x C    -0.9276    0.4483
            13  C1x C     1.2276    1.6828
            14  O1a O    -0.2069    1.6897
            15  C8x C    -0.9207   -1.2000
            16  C8y C    -1.6414    0.0310
            17  C8y C    -1.6345   -0.7931
            18  O2x O    -2.4276    0.2793
            19  O2x O    -2.4172   -1.0552
            20  C1x C    -2.9069   -0.3897
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14   11  15 1
            15   12  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20    7  11 1
            21    8   9 1
            22   10  13 1
            23   16  17 1
            24   19  20 1
///
ENTRY       C08522                      Compound
NAME        Caribine
FORMULA     C19H22N2O3
MASS        326.163
REMARK
DBLINKS     CAS: 74483-60-6
            PubChem: 10715
            KNApSAcK: C00001566
            3DMET: B05262
            NIKKAJI: J2.766.098C
ATOM        24
            1   C1y C     0.3069    0.1310
            2   C1y C     0.9759   -0.2966
            3   C8y C    -0.4241   -0.2690
            4   C1y C     0.3310    0.9517
            5   C2y C     1.7552   -0.0345
            6   N1y N     0.9828   -1.1241
            7   C8y C    -0.4414   -1.0931
            8   C8x C    -1.1276    0.1552
            9   C1y C     1.0586    1.3414
            10  N1x N    -0.3724    1.3897
            11  C2x C     1.7517    0.9103
            12  C1y C     2.2517   -0.6931
            13  C1x C     0.2655   -1.5207
            14  C1x C     1.7724   -1.3690
            15  C8x C    -1.1552   -1.4966
            16  C8y C    -1.8517   -0.2483
            17  C1x C     1.0862    2.1655
            18  C1x C    -0.3448    2.2138
            19  O1a O     3.0759   -0.7069
            20  C8y C    -1.8621   -1.0724
            21  O2x O    -2.6345    0.0172
            22  C1x C     0.3828    2.6034
            23  O2x O    -2.6517   -1.3172
            24  C1x C    -3.1276   -0.6414
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   12  19 1 #Either
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   20  23 1
            23   21  24 1
            24    7  13 1
            25    9  11 1
            26   12  14 1
            27   16  20 1
            28   18  22 1
            29   23  24 1
///
ENTRY       C08523                      Compound
NAME        Carinatine
FORMULA     C17H21NO4
MASS        303.1471
REMARK
DBLINKS     CAS: 64937-89-9
            PubChem: 10716
            KNApSAcK: C00001567
            3DMET: B02193
            NIKKAJI: J1.638.702I
ATOM        22
            1   C1y C     0.4000    0.1931
            2   C1y C     1.1103   -0.2138
            3   C8y C    -0.2931   -0.2207
            4   C1y C     0.3931    1.0103
            5   N1y N     1.1448   -1.0035
            6   C2y C     1.8276    0.2241
            7   C8y C    -0.2862   -1.0310
            8   C8x C    -1.0035    0.1759
            9   C1y C     1.0966    1.4241
            10  O1a O    -0.3310    1.4310
            11  C1x C     0.4241   -1.4276
            12  C1x C     2.1379   -1.0966
            13  C2x C     1.8103    1.0241
            14  C1x C     2.4621   -0.3241
            15  C8x C    -0.9759   -1.4448
            16  C8y C    -1.7000   -0.2448
            17  C1b C     1.0862    2.2690
            18  C8y C    -1.6862   -1.0517
            19  O1a O    -2.4379    0.1655
            20  O1a O     0.3621    2.6897
            21  O2a O    -2.4069   -1.4759
            22  C1a C    -3.1310   -1.0690
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1 #Up
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   21  22 1
            22    7  11 1
            23    9  13 1
            24   12  14 1
            25   16  18 1
///
ENTRY       C08524                      Compound
NAME        Cavinine
FORMULA     C18H21NO6
MASS        347.1369
REMARK
DBLINKS     CAS: 58189-38-1
            PubChem: 10717
            KNApSAcK: C00001568
            3DMET: B02194
            NIKKAJI: J123.505B
ATOM        25
            1   C1z C     0.2000    0.3724
            2   C1y C     0.1690    1.2103
            3   C8y C    -0.4724   -0.0172
            4   C1y C     0.8690   -0.0172
            5   C1y C     0.8862    0.7828
            6   C1y C     0.8655    1.5310
            7   O2x O     0.2379    1.9759
            8   C8y C    -0.4724   -0.7862
            9   C8x C    -1.1448    0.3690
            10  N1y N     0.8690   -0.7897
            11  C1x C     1.5379    0.3690
            12  C1x C     1.5552   -0.3759
            13  O1a O     2.4724    0.2897
            14  C1y C     1.5379    1.1414
            15  C8y C    -1.1379   -1.1793
            16  C1x C     0.2000   -1.1759
            17  C8y C    -1.8138   -0.0241
            18  O2a O     2.2241    1.5517
            19  C8y C    -1.8103   -0.7931
            20  O2a O    -1.1379   -1.9793
            21  O2x O    -2.5517    0.2138
            22  C1a C     2.9138    1.1517
            23  O2x O    -2.5483   -1.0345
            24  C1a C    -0.4448   -2.3690
            25  C1x C    -3.0069   -0.4138
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    9  17 2
            17   14  18 1 #Down
            18   15  19 2
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25    6   7 1
            26   10  12 1 #Up
            27   10  16 1
            28   11  14 1
            29   17  19 1
            30   23  25 1
///
ENTRY       C08525                      Compound
NAME        Crinamine;
            (3alpha,5alpha,11R,13beta,19alpha)-1,
            2-Didehydro-3-methoxycrinan-11-ol
FORMULA     C17H19NO4
MASS        301.1314
REMARK
DBLINKS     CAS: 639-41-8
            PubChem: 10718
            KNApSAcK: C00001569
            3DMET: B02195
            NIKKAJI: J22.568A
ATOM        22
            1   C1z C     0.1448    0.2586
            2   C8y C    -0.5310   -0.1069
            3   C1y C     0.7966   -0.1448
            4   C1y C     0.8310    0.6483
            5   C2x C     0.1345    1.0897
            6   C8y C    -0.5517   -0.8724
            7   C8x C    -1.1897    0.2897
            8   N1y N     0.7793   -0.9103
            9   C1x C     1.4690    0.2241
            10  C1x C     1.4655   -0.5172
            11  O1a O     2.3897    0.1172
            12  C2x C     0.8310    1.3862
            13  C1x C     0.1034   -1.2759
            14  C8x C    -1.2207   -1.2414
            15  C8y C    -1.8655   -0.0828
            16  C1y C     1.4862    0.9862
            17  C8y C    -1.8724   -0.8483
            18  O2x O    -2.5862    0.1690
            19  O2a O     2.1759    1.3724
            20  O2x O    -2.6069   -1.0724
            21  C1x C    -3.0483   -0.4448
            22  C1a C     2.8621    0.9793
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    9  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22    8  10 1 #Down
            23    8  13 1
            24   12  16 1
            25   15  17 1
            26   20  21 1
///
ENTRY       C08526                      Compound
NAME        Galanthamine;
            Galantamine
FORMULA     C17H21NO3
MASS        287.1521
REMARK      Same as: D04292
REACTION    R08441
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.-
DBLINKS     CAS: 357-70-0
            PubChem: 10719
            ChEBI: 42944
            KNApSAcK: C00001570
            PDB-CCD: GNT
            3DMET: B02196
            NIKKAJI: J11.407C
ATOM        21
            1   C8y C    23.0362  -23.9428
            2   C1x C    24.0864  -24.7130
            3   N1y N    25.4167  -24.4329
            4   C1x C    25.9769  -23.1727
            5   C8y C    23.0362  -22.5425
            6   C1x C    25.4167  -21.9824
            7   C1z C    24.0864  -21.4923
            8   C1a C    26.3270  -25.4832
            9   C8x C    21.8459  -24.6430
            10  C8x C    20.6556  -23.9428
            11  C8y C    20.6556  -22.5425
            12  C8y C    21.8459  -21.8423
            13  O2a O    19.4654  -21.9124
            14  O2x O    22.1960  -20.2320
            15  C1y C    23.5963  -20.1620
            16  C1x C    24.2265  -19.0417
            17  C1y C    25.6268  -19.0417
            18  C2x C    26.3270  -20.2320
            19  C2x C    25.6268  -21.4923
            20  O1a O    26.3270  -17.7814
            21  C1a C    18.2792  -22.6565
BOND        24
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     7   6 1 #Down
            8     3   8 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    5  12 1
            14   11  13 1
            15   12  14 1
            16   14  15 1
            17    7  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21    7  19 1
            22   19  18 2
            23   17  20 1 #Up
            24   13  21 1
///
ENTRY       C08527                      Compound
NAME        Haemanthamine;
            (3beta,5alpha,11R,13beta,19alpha)-1,2-Didehydro-3-methoxycrinan-11-
            ol;
            (+)-Haemanthamine
FORMULA     C17H19NO4
MASS        301.1314
REMARK
DBLINKS     CAS: 466-75-1
            PubChem: 10720
            KNApSAcK: C00001571
            3DMET: B02197
            NIKKAJI: J82.226D
ATOM        22
            1   C1z C    17.9004  -13.9962
            2   C8y C    17.2349  -14.3790
            3   C1y C    18.5625  -14.3824
            4   C1y C    18.5797  -13.5928
            5   C2x C    17.8694  -13.1652
            6   C8y C    17.2349  -15.1480
            7   C8x C    16.5659  -13.9997
            8   N1y N    18.5625  -15.1514
            9   C1x C    19.2246  -14.0031
            10  C1x C    19.2418  -14.7411
            11  O1a O    20.1453  -14.0824
            12  C2x C    18.5625  -12.8514
            13  C1x C    17.8970  -15.5307
            14  C8x C    16.5728  -15.5342
            15  C8y C    15.9004  -14.3859
            16  C1y C    19.2246  -13.2342
            17  C8y C    15.9039  -15.1480
            18  O2x O    15.1763  -14.1514
            19  O2a O    19.9108  -12.8342
            20  O2x O    15.1797  -15.3824
            21  C1x C    14.7315  -14.7686
            22  C1a C    20.5935  -13.2273
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    9  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 1 #Up
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22    8  10 1 #Down
            23    8  13 1
            24   12  16 1
            25   15  17 1
            26   20  21 1
///
ENTRY       C08528                      Compound
NAME        Hippeastrine
FORMULA     C17H17NO5
MASS        315.1107
DBLINKS     CAS: 477-17-8
            PubChem: 10721
            KNApSAcK: C00001572
            3DMET: B02198
            NIKKAJI: J12.396J
ATOM        23
            1   C1y C     0.5207    0.1759
            2   C8y C    -0.1759   -0.2483
            3   C1y C     0.4931    1.0345
            4   C1y C     1.2621   -0.2241
            5   C8y C    -0.1552   -1.0621
            6   C8x C    -0.8931    0.1414
            7   C2y C     1.2138    1.4621
            8   N1y N    -0.1345    1.5897
            9   O7x O     1.2517   -1.0310
            10  C1y C     1.9793    0.2172
            11  C8x C    -0.8517   -1.4897
            12  C7x C     0.5586   -1.4552
            13  C8y C    -1.5862   -0.2862
            14  C2x C     1.9552    1.0586
            15  C1x C     1.0310    2.2793
            16  C1x C     0.1966    2.3621
            17  C1a C    -0.8621    1.1759
            18  O1a O     2.7172   -0.1828
            19  C8y C    -1.5690   -1.0966
            20  O6a O     0.5724   -2.2931
            21  O2x O    -2.3621   -0.0517
            22  O2x O    -2.3345   -1.3621
            23  C1x C    -2.8241   -0.7172
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17   10  18 1 #Down
            18   11  19 2
            19   12  20 2
            20   13  21 1
            21   19  22 1
            22   21  23 1
            23    9  12 1
            24   10  14 1
            25   13  19 1
            26   15  16 1
            27   22  23 1
///
ENTRY       C08529                      Compound
NAME        Kalbreclasine
FORMULA     C20H23NO12
MASS        469.122
DBLINKS     CAS: 98900-01-7
            PubChem: 10722
            KNApSAcK: C00001573
            3DMET: B02199
            NIKKAJI: J2.766.275G
ATOM        33
            1   C8y C    -0.0759   -1.1552
            2   C2y C     0.6276   -0.7379
            3   C8y C    -0.0655   -1.9724
            4   C8x C    -0.7931   -0.7621
            5   C1y C     1.3621   -1.1448
            6   C2x C     0.6103    0.1241
            7   C8y C    -0.7621   -2.3897
            8   C5x C     0.6517   -2.3690
            9   C8y C    -1.4897   -1.1828
            10  N1x N     1.3483   -1.9552
            11  C1y C     2.0862   -0.7069
            12  C1y C     1.3276    0.5483
            13  C8y C    -1.4724   -1.9931
            14  O1a O    -0.7517   -3.2310
            15  O5x O     0.6586   -3.2069
            16  O2x O    -2.2655   -0.9448
            17  C1y C     2.0690    0.1414
            18  O1a O     2.8207   -1.1138
            19  O2a O     1.3172    1.3759
            20  O2x O    -2.2414   -2.2621
            21  C1x C    -2.7276   -1.6138
            22  O1a O     2.7897    0.5759
            23  C1y C     0.5931    1.7793
            24  O2x O     0.5793    2.6069
            25  C1y C    -0.1138    1.3483
            26  C1y C    -0.1448    3.0035
            27  C1y C    -0.8379    1.7517
            28  O1a O    -0.0966    0.5276
            29  C1y C    -0.8517    2.5793
            30  C1b C    -0.1586    3.8345
            31  O1a O    -1.5448    1.3310
            32  O1a O    -1.5724    2.9828
            33  O1a O    -0.8828    4.2345
BOND        37
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1 #Down
            19   13  20 1
            20   16  21 1
            21   17  22 1 #Up
            22   23  19 1 #Up
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1 #Down
            28   26  29 1
            29   26  30 1 #Up
            30   27  31 1 #Up
            31   29  32 1 #Down
            32   30  33 1
            33    8  10 1
            34    9  13 1
            35   12  17 1
            36   20  21 1
            37   27  29 1
///
ENTRY       C08530                      Compound
NAME        Lycorenine
FORMULA     C18H23NO4
MASS        317.1627
DBLINKS     CAS: 477-19-0
            PubChem: 10723
            KNApSAcK: C00001574
            3DMET: B02200
            NIKKAJI: J12.378A
ATOM        23
            1   C1y C     0.7897    0.1966
            2   C8y C     0.0828   -0.2069
            3   C1y C     0.7793    1.0035
            4   C1y C     1.4793   -0.2138
            5   C8y C     0.0828   -1.0207
            6   C8x C    -0.6207    0.2034
            7   C2y C     1.4966    1.4207
            8   N1y N     0.1621    1.5552
            9   O2x O     1.4966   -1.0276
            10  C1x C     2.2069    0.1931
            11  C8x C    -0.6172   -1.4310
            12  C1y C     0.7897   -1.4310
            13  C8y C    -1.3276   -0.2103
            14  C2x C     2.2069    1.0138
            15  C1x C     1.3172    2.2310
            16  C1x C     0.4931    2.3172
            17  C1a C    -0.5759    1.1517
            18  C8y C    -1.3241   -1.0241
            19  O1a O     0.7828   -2.2690
            20  O2a O    -2.0586    0.2069
            21  O2a O    -2.0517   -1.4414
            22  C1a C    -2.7966   -0.1966
            23  C1a C    -2.7897   -1.0172
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 2
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17   11  18 2
            18   12  19 1 #Down
            19   13  20 1
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    9  12 1
            24   10  14 1
            25   13  18 1
            26   15  16 1
///
ENTRY       C08531                      Compound
NAME        Lycoricidine
FORMULA     C14H13NO6
MASS        291.0743
DBLINKS     CAS: 19622-83-4
            PubChem: 10724
            KNApSAcK: C00001575
            3DMET: B02201
            NIKKAJI: J15.901H
ATOM        21
            1   C8y C    -0.3517   -0.0724
            2   C2y C     0.3552    0.3448
            3   C8y C    -0.3483   -0.8828
            4   C8x C    -1.0621    0.3310
            5   C1y C     1.0862   -0.0724
            6   C2x C     0.3448    1.2034
            7   C8x C    -1.0483   -1.2966
            8   C5x C     0.3621   -1.2897
            9   C8y C    -1.7655   -0.0828
            10  N1x N     1.0655   -0.8793
            11  C1y C     1.8138    0.3552
            12  C1y C     1.0724    1.6172
            13  C8y C    -1.7586   -0.8931
            14  O5x O     0.3621   -2.1276
            15  O2x O    -2.5379    0.1621
            16  C1y C     1.8069    1.2034
            17  O1a O     2.5448   -0.0552
            18  O1a O     1.0586    2.4448
            19  O2x O    -2.5276   -1.1483
            20  C1x C    -3.0069   -0.4966
            21  O1a O     2.5310    1.6345
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 2
            14    9  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1 #Down
            18   13  19 1
            19   15  20 1
            20   16  21 1 #Up
            21    8  10 1
            22    9  13 1
            23   12  16 1
            24   19  20 1
///
ENTRY       C08532                      Compound
NAME        Lycorine
FORMULA     C16H17NO4
MASS        287.1158
REMARK
COMMENT     Amaryllidaceae alkaloid
            Source: Lycoris radiata [TAX:228395]
REACTION    R08438
PATHWAY     ko00950  Isoquinoline alkaloid biosynthesis
            map01063  Biosynthesis of alkaloids derived from shikimate pathway
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 476-28-8
            PubChem: 10725
            ChEBI: 6601
            KNApSAcK: C00001576
            3DMET: B02202
            NIKKAJI: J5.973K
ATOM        21
            1   C1y C    26.7344  -16.2223
            2   C1y C    27.9540  -16.9050
            3   C8y C    25.5614  -16.9226
            4   C1y C    26.7227  -14.8277
            5   N1y N    27.9366  -18.2531
            6   C2y C    29.1679  -16.1698
            7   C8y C    25.5731  -18.2939
            8   C8x C    24.3534  -16.2457
            9   C1y C    27.9249  -14.1215
            10  O1a O    25.4973  -14.1098
            11  C1x C    26.7753  -18.9767
            12  C1x C    29.6290  -18.4866
            13  C1x C    30.2474  -17.1035
            14  C2x C    29.2086  -14.8101
            15  C8x C    24.3944  -19.0058
            16  C8y C    23.1690  -16.9576
            17  O1a O    27.9132  -12.6859
            18  C8y C    23.1864  -18.3231
            19  O2x O    21.8617  -16.5491
            20  O2x O    21.8850  -18.7608
            21  C1x C    21.0739  -17.6636
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 2
            16    9  17 1 #Up
            17   15  18 2
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21    7  11 1
            22    9  14 1
            23   12  13 1
            24   16  18 1
            25   20  21 1
///
ENTRY       C08533                      Compound
NAME        Narciclasine
FORMULA     C14H13NO7
MASS        307.0692
DBLINKS     CAS: 29477-83-6
            PubChem: 10726
            KNApSAcK: C00001577
            3DMET: B02203
            NIKKAJI: J53.933C
ATOM        22
            1   C8y C    -0.3034    0.0310
            2   C2y C     0.4103    0.4310
            3   C8y C    -0.3172   -0.7793
            4   C8x C    -1.0035    0.4483
            5   C1y C     1.1345    0.0000
            6   C2x C     0.4207    1.2897
            7   C8y C    -1.0276   -1.1793
            8   C5x C     0.3862   -1.2000
            9   C8y C    -1.7138    0.0483
            10  N1x N     1.0966   -0.8069
            11  C1y C     1.8724    0.4138
            12  C1y C     1.1552    1.6897
            13  C8y C    -1.7241   -0.7621
            14  O1a O    -1.0586   -2.0000
            15  O5x O     0.3690   -2.0379
            16  O2x O    -2.4828    0.3103
            17  C1y C     1.8828    1.2621
            18  O1a O     2.5931   -0.0138
            19  O1a O     1.1586    2.5172
            20  O2x O    -2.5000   -1.0035
            21  C1x C    -2.9690   -0.3414
            22  O1a O     2.6172    1.6793
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   12  19 1 #Down
            19   13  20 1
            20   16  21 1
            21   17  22 1 #Up
            22    8  10 1
            23    9  13 1
            24   12  17 1
            25   20  21 1
///
ENTRY       C08534                      Compound
NAME        Narwedine;
            (-)-Narwedine;
            Galanthaminone
FORMULA     C17H19NO3
MASS        285.1365
REMARK
DBLINKS     CAS: 510-77-0
            PubChem: 10727
            KNApSAcK: C00001578
            3DMET: B02204
            NIKKAJI: J34.308K
ATOM        21
            1   C1z C    26.8046  -24.4289
            2   C8y C    27.1366  -23.0661
            3   C1y C    25.4768  -24.6035
            4   C2x C    27.6200  -25.4945
            5   C1x C    28.3595  -25.2442
            6   C8y C    25.9311  -22.3847
            7   C8y C    28.4004  -22.4895
            8   O2x O    24.8945  -23.3282
            9   C1x C    24.9644  -25.8382
            10  C2x C    27.1017  -26.7292
            11  C1x C    29.6115  -25.2557
            12  C8y C    25.9195  -20.9871
            13  C8x C    28.3362  -20.9755
            14  C1x C    29.7456  -22.8449
            15  C5x C    25.7739  -26.8981
            16  N1y N    30.4387  -24.0504
            17  C8x C    27.1250  -20.2824
            18  O2a O    24.7082  -20.3057
            19  O5x O    25.0691  -28.0977
            20  C1a C    31.8362  -24.0504
            21  C1a C    23.4968  -20.9871
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    9  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 1
            18   15  19 2
            19   16  20 1
            20   18  21 1
            21    6   8 1
            22   10  15 1
            23   13  17 2
            24   14  16 1
///
ENTRY       C08535                      Compound
NAME        Pancratistatin
FORMULA     C14H15NO8
MASS        325.0798
DBLINKS     CAS: 96203-70-2
            PubChem: 10728
            KNApSAcK: C00001579
            3DMET: B02205
            NIKKAJI: J362.301G
ATOM        23
            1   C1y C    26.9521  -18.9739
            2   C8y C    25.7527  -19.6877
            3   C1y C    28.2101  -19.6585
            4   C1y C    26.9170  -17.5113
            5   C8y C    25.7761  -21.0686
            6   C8x C    24.5415  -19.0267
            7   C1y C    29.4330  -18.9213
            8   N1x N    28.1867  -21.0334
            9   C1y C    28.1457  -16.7857
            10  O1a O    25.7058  -16.8383
            11  C8y C    24.5941  -21.7883
            12  C5x C    26.9930  -21.7415
            13  C8y C    23.3480  -19.7346
            14  C1y C    29.4037  -17.4761
            15  O1a O    30.6908  -19.6058
            16  O1a O    28.1048  -15.3872
            17  C8y C    23.3829  -21.1096
            18  O1a O    24.5418  -23.1575
            19  O5x O    27.0047  -23.1750
            20  O2x O    22.0314  -19.3426
            21  O1a O    30.6325  -16.7272
            22  O2x O    22.0840  -21.5718
            23  C1x C    21.2474  -20.4776
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1 #Up
            15    9  16 1 #Down
            16   11  17 2
            17   11  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1 #Up
            21   17  22 1
            22   20  23 1
            23    8  12 1
            24    9  14 1
            25   13  17 1
            26   22  23 1
///
ENTRY       C08536                      Compound
NAME        Pretazettine
FORMULA     C18H21NO5
MASS        331.142
DBLINKS     CAS: 17322-84-8
            PubChem: 10729
            KNApSAcK: C00001580
            3DMET: B02206
            NIKKAJI: J14.335I
ATOM        24
            1   C1z C     0.4310    0.0897
            2   C8y C    -0.2793   -0.3379
            3   C1y C     1.1724   -0.3207
            4   C1y C     1.1379    0.5241
            5   C2x C    -0.3034    0.4931
            6   C8y C    -0.2655   -1.1621
            7   C8x C    -1.0069    0.0586
            8   C1x C     1.9897   -0.2897
            9   O2x O     1.1621   -1.1379
            10  N1y N     1.9724    0.5448
            11  C1x C     1.1207    1.3586
            12  C2x C    -0.3172    1.3241
            13  C8x C    -0.9655   -1.5897
            14  C1y C     0.4655   -1.5621
            15  C8y C    -1.7069   -0.3690
            16  C1a C     2.6828    0.9828
            17  C1y C     0.3966    1.7552
            18  C8y C    -1.6897   -1.1862
            19  O1a O     0.4724   -2.3897
            20  O2x O    -2.4862   -0.1345
            21  O2a O     0.3655    2.5897
            22  O2x O    -2.4621   -1.4586
            23  C1x C    -2.9517   -0.8069
            24  C1a C     1.0655    3.0276
BOND        28
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15   10  16 1
            16   11  17 1
            17   13  18 2
            18   14  19 1 #Up
            19   15  20 1
            20   17  21 1 #Up
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24    8  10 1
            25    9  14 1
            26   12  17 1
            27   15  18 1
            28   22  23 1
///
ENTRY       C08537                      Compound
NAME        Amaranthin
FORMULA     C30H34N2O19
MASS        726.1756
REMARK
REACTION    R08818 R08819 R08824
PATHWAY     ko00965  Betalain biosynthesis
ENZYME      2.3.1.-         2.4.1.-
DBLINKS     CAS: 15167-84-7
            PubChem: 10730
            ChEBI: 2621
            KNApSAcK: C00001581
            3DMET: B02207
            NIKKAJI: J139.428B
ATOM        51
            1   C8y C     1.3103   -0.2034
            2   N2y N     2.0931   -0.4621 #+
            3   C8y C     1.3172    0.6207
            4   C8x C     0.5897   -0.6069
            5   C1y C     2.5862    0.2034
            6   C2b C     2.0931   -1.2931
            7   C1x C     2.1034    0.8759
            8   C8x C     0.6069    1.0414
            9   C8y C    -0.1172   -0.1897
            10  C6a C     3.4138    0.2069
            11  C2b C     2.8103   -1.7103
            12  C8y C    -0.1103    0.6345
            13  O1a O    -0.8379   -0.5931
            14  O6a O     3.8276    0.9241
            15  O7a O     3.8276   -0.5138 #-
            16  C2y C     2.8103   -2.5414
            17  O2a O    -0.8207    1.0586
            18  C1x C     2.0897   -2.9517
            19  C2x C     3.5276   -2.9517
            20  C1y C    -0.8172    1.8862
            21  C1y C     2.0897   -3.7828
            22  C2y C     3.5276   -3.7828
            23  C1y C    -1.5379    2.3000
            24  O2x O    -0.1034    2.3000
            25  N1x N     2.8103   -4.2000
            26  C6a C     1.3724   -4.2000
            27  C6a C     4.2448   -4.2000
            28  O2a O    -2.2586    1.8828
            29  C1y C    -1.5379    3.1241
            30  C1y C    -0.1034    3.1276
            31  O6a O     0.6517   -3.7828
            32  O6a O     1.3724   -5.0276
            33  O6a O     4.2448   -5.0276
            34  O6a O     4.9655   -3.7828
            35  C1y C    -2.9759    1.4690
            36  C1y C    -0.8207    3.5448
            37  O1a O    -2.2586    3.5414
            38  C1b C     0.6138    3.5448
            39  O2x O    -3.6931    1.8828
            40  C1y C    -2.9759    0.6379
            41  O1a O    -0.8207    4.3724
            42  O1a O     0.6103    4.3759
            43  C1y C    -4.4138    1.4690
            44  C1y C    -3.6931    0.2276
            45  O1a O    -2.2586    0.2276
            46  C1y C    -4.4138    0.6379
            47  C6a C    -5.1310    1.8862
            48  O1a O    -3.6931   -0.6034
            49  O1a O    -5.1310    0.2241
            50  O6a O    -5.8517    1.4690
            51  O6a O    -5.1310    2.7138
BOND        55
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   16  18 1
            18   16  19 1
            19   20  17 1 #Up
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Down
            26   22  27 1
            27   23  28 1 #Down
            28   23  29 1
            29   24  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   35  28 1 #Up
            35   29  36 1
            36   29  37 1 #Up
            37   30  38 1 #Up
            38   35  39 1
            39   35  40 1
            40   36  41 1 #Down
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Down
            45   43  46 1
            46   43  47 1 #Up
            47   44  48 1 #Up
            48   46  49 1 #Down
            49   47  50 1
            50   47  51 2
            51    5   7 1
            52    9  12 1
            53   22  25 1
            54   30  36 1
            55   44  46 1
///
ENTRY       C08538                      Compound
NAME        Betalamic acid
FORMULA     C9H9NO5
MASS        211.0481
REMARK
REACTION    R08818 R08820 R08821 R08825 R08827 R08831 R08834 R08835
            R08837
PATHWAY     ko00965  Betalain biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 18766-66-0
            PubChem: 10731
            ChEBI: 27483
            KNApSAcK: C00001582
            3DMET: B02208
            NIKKAJI: J373.303C
ATOM        15
            1   C2y C    26.0106  -18.9249
            2   C1x C    24.7871  -19.6124
            3   C2x C    27.2108  -19.6298
            4   C2b C    26.0164  -17.5323
            5   C1y C    24.7755  -21.0108
            6   C2y C    27.1991  -21.0341
            7   C4a C    24.8105  -16.8216
            8   N1x N    25.9873  -21.7274
            9   C6a C    23.5577  -21.7041
            10  C6a C    28.3995  -21.7450
            11  O4a O    24.7988  -15.4173
            12  O6a O    22.3574  -20.9932
            13  O6a O    23.6102  -23.1083
            14  O6a O    28.4519  -23.1491
            15  O6a O    29.6172  -21.0515
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15    6   8 1
///
ENTRY       C08539                      Compound
NAME        Betanidin;
            2,6-Pyridinedicarboxylic acid,
            4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-
            2,3-dihydro-, (S-(R*,R))-
FORMULA     C18H16N2O8
MASS        388.0907
REMARK
REACTION    R08821 R08822 R08829 R08830
PATHWAY     ko00965  Betalain biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.4.1.-
DBLINKS     CAS: 2181-76-2
            PubChem: 10732
            ChEBI: 3079
            KNApSAcK: C00001583
            3DMET: B02209
            NIKKAJI: J325.712F
ATOM        28
            1   C8y C    -0.7759    1.4483
            2   N2y N     0.0069    1.1897 #+
            3   C8y C    -0.7690    2.2724
            4   C8x C    -1.4966    1.0448
            5   C1y C     0.5000    1.8552
            6   C2b C     0.0069    0.3586
            7   C1x C     0.0172    2.5276
            8   C8x C    -1.4793    2.6931
            9   C8y C    -2.2034    1.4621
            10  C6a C     1.3276    1.8586
            11  C2b C     0.7241   -0.0586
            12  C8y C    -2.1966    2.2862
            13  O1a O    -2.9241    1.0586
            14  O6a O     1.7414    2.5759
            15  O7a O     1.7414    1.1379 #-
            16  C2y C     0.7241   -0.8897
            17  O1a O    -2.9069    2.7103
            18  C1x C     0.0034   -1.3000
            19  C2x C     1.4414   -1.3000
            20  C1y C     0.0034   -2.1310
            21  C2y C     1.4414   -2.1310
            22  N1x N     0.7241   -2.5483
            23  C6a C    -0.7138   -2.5483
            24  C6a C     2.1586   -2.5483
            25  O6a O    -1.4345   -2.1310
            26  O6a O    -0.7138   -3.3759
            27  O6a O     2.1586   -3.3759
            28  O6a O     2.8793   -2.1310
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   24  28 2
            28    5   7 1
            29    9  12 1
            30   21  22 1
///
ENTRY       C08540                      Compound
NAME        Betanin
FORMULA     C24H26N2O13
MASS        550.1435
REMARK
REACTION    R08820 R08822 R08823 R08824
PATHWAY     ko00965  Betalain biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.3.1.-         2.4.1.-
DBLINKS     CAS: 7659-95-2
            PubChem: 10733
            KNApSAcK: C00001584
            3DMET: B02210
            NIKKAJI: J208.046J
ATOM        39
            1   C8y C     0.0448    0.1103
            2   C8y C     0.0517    0.9345
            3   N2y N     0.8276   -0.1483 #+
            4   C8x C    -0.6759   -0.2931
            5   C1x C     0.8379    1.1897
            6   C8x C    -0.6586    1.3552
            7   C1y C     1.3207    0.5172
            8   C2b C     0.8276   -0.9793
            9   C8y C    -1.3828    0.1241
            10  C8y C    -1.3759    0.9483
            11  C6a C     2.1483    0.5207
            12  C2b C     1.5448   -1.3966
            13  O1a O    -2.1034   -0.2793
            14  O2a O    -2.0862    1.3724
            15  O6a O     2.5621    1.2379
            16  O7a O     2.5621   -0.2000 #-
            17  C2y C     1.5448   -2.2276
            18  C1y C    -2.0828    2.2000
            19  C1x C     0.8241   -2.6379
            20  C2x C     2.2621   -2.6379
            21  O2x O    -1.3690    2.6138
            22  C1y C    -2.8034    2.6138
            23  C1y C     0.8241   -3.4690
            24  C2y C     2.2621   -3.4690
            25  C1y C    -1.3690    3.4414
            26  C1y C    -2.8034    3.4379
            27  O1a O    -3.5241    2.1966
            28  N1x N     1.5448   -3.8862
            29  C6a C     0.1069   -3.8862
            30  C6a C     2.9793   -3.8862
            31  C1y C    -2.0862    3.8586
            32  C1b C    -0.6517    3.8586
            33  O1a O    -3.5241    3.8552
            34  O6a O    -0.6138   -3.4690
            35  O6a O     0.1069   -4.7138
            36  O6a O     2.9793   -4.7138
            37  O6a O     3.7000   -3.4690
            38  O1a O    -2.0862    4.6828
            39  O1a O    -0.6552    4.6897
BOND        42
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   18  14 1 #Up
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1 #Down
            38   32  39 1
            39    5   7 1
            40    9  10 1
            41   24  28 1
            42   26  31 1
///
ENTRY       C08541                      Compound
NAME        Bougainvillein-r-I
FORMULA     C30H36N2O18
MASS        712.1963
REMARK
DBLINKS     CAS: 30513-63-4
            PubChem: 10734
            KNApSAcK: C00001585
            3DMET: B02211
            NIKKAJI: J624.060G
ATOM        50
            1   C8y C     1.2069   -0.1483
            2   C8y C     1.2138    0.6759
            3   N2y N     1.9897   -0.4069 #+
            4   C8x C     0.4862   -0.5517
            5   C1x C     2.0000    0.9310
            6   C8x C     0.5034    1.0966
            7   C1y C     2.4828    0.2586
            8   C2b C     1.9897   -1.2379
            9   C8y C    -0.2207   -0.1345
            10  C8y C    -0.2138    0.6897
            11  C6a C     3.3103    0.2621
            12  C2b C     2.7069   -1.6552
            13  O1a O    -0.9414   -0.5379
            14  O2a O    -0.9241    1.1138
            15  O6a O     3.7241    0.9793
            16  O7a O     3.7241   -0.4586 #-
            17  C2y C     2.7069   -2.4862
            18  C1y C    -0.9207    1.9414
            19  C1x C     1.9862   -2.8966
            20  C2x C     3.4241   -2.8966
            21  C1y C    -1.6414    2.3552
            22  O2x O    -0.2069    2.3552
            23  C1y C     1.9862   -3.7276
            24  C2y C     3.4241   -3.7276
            25  O2a O    -2.3621    1.9379
            26  C1y C    -1.6414    3.1793
            27  C1y C    -0.2069    3.1828
            28  N1x N     2.7069   -4.1448
            29  C6a C     1.2690   -4.1448
            30  C6a C     4.1414   -4.1448
            31  C1y C    -3.0793    1.5241
            32  C1y C    -0.9241    3.6000
            33  O1a O    -2.3621    3.5966
            34  C1b C     0.5103    3.6000
            35  O6a O     0.5483   -3.7276
            36  O6a O     1.2690   -4.9724
            37  O6a O     4.1414   -4.9724
            38  O6a O     4.8621   -3.7276
            39  O2x O    -3.7966    1.9379
            40  C1y C    -3.0793    0.6931
            41  O1a O    -0.9241    4.4241
            42  O1a O     0.5069    4.4276
            43  C1y C    -4.5172    1.5241
            44  C1y C    -3.7966    0.2828
            45  O1a O    -2.3621    0.2828
            46  C1y C    -4.5172    0.6931
            47  C1b C    -5.2345    1.9414
            48  O1a O    -3.7966   -0.5483
            49  O1a O    -5.2345    0.2793
            50  O1a O    -5.9552    1.5241
BOND        54
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   18  14 1 #Up
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1 #Down
            25   21  26 1
            26   22  27 1
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   31  25 1 #Up
            31   26  32 1
            32   26  33 1 #Up
            33   27  34 1 #Up
            34   29  35 1
            35   29  36 2
            36   30  37 1
            37   30  38 2
            38   31  39 1
            39   31  40 1
            40   32  41 1 #Down
            41   34  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Down
            45   43  46 1
            46   43  47 1 #Up
            47   44  48 1 #Up
            48   46  49 1 #Down
            49   47  50 1
            50    5   7 1
            51    9  10 1
            52   24  28 1
            53   27  32 1
            54   44  46 1
///
ENTRY       C08542                      Compound
NAME        Celosianin II
FORMULA     C40H42N2O22
MASS        902.2229
REMARK
REACTION    R08819
PATHWAY     ko00965  Betalain biosynthesis
ENZYME      2.3.1.-
DBLINKS     CAS: 114847-18-6
            PubChem: 10735
            KNApSAcK: C00001586
            3DMET: B02212
            NIKKAJI: J1.529.028E
ATOM        64
            1   C8y C     2.1138    0.3069
            2   C8y C     2.1207    1.1310
            3   N2y N     2.8966    0.0483 #+
            4   C8x C     1.3931   -0.0966
            5   C1x C     2.9069    1.3862
            6   C8x C     1.4103    1.5517
            7   C1y C     3.3897    0.7138
            8   C2b C     2.8966   -0.7828
            9   C8y C     0.6862    0.3207
            10  C8y C     0.6931    1.1448
            11  C6a C     4.2172    0.7172
            12  C2b C     3.6138   -1.2000
            13  O1a O    -0.0345   -0.0828
            14  O2a O    -0.0172    1.5690
            15  O6a O     4.6310    1.4345
            16  O7a O     4.6310   -0.0034 #-
            17  C2y C     3.6138   -2.0310
            18  C1y C    -0.0138    2.3966
            19  C1x C     2.8931   -2.4414
            20  C2x C     4.3310   -2.4414
            21  C1y C    -0.7345    2.8103
            22  O2x O     0.7000    2.8103
            23  C1y C     2.8931   -3.2724
            24  C2y C     4.3310   -3.2724
            25  O2a O    -1.4552    2.3931
            26  C1y C    -0.7345    3.6345
            27  C1y C     0.7000    3.6379
            28  N1x N     3.6138   -3.6897
            29  C6a C     2.1759   -3.6897
            30  C6a C     5.0483   -3.6897
            31  C1y C    -2.1724    1.9793
            32  C1y C    -0.0172    4.0552
            33  O1a O    -1.4552    4.0517
            34  C1b C     1.4172    4.0552
            35  O6a O     1.4552   -3.2724
            36  O6a O     2.1759   -4.5172
            37  O6a O     5.0483   -4.5172
            38  O6a O     5.7690   -3.2724
            39  C1y C    -2.1724    1.1483
            40  O2x O    -2.8897    2.3931
            41  O1a O    -0.0172    4.8793
            42  O1a O     1.4138    4.8828
            43  C1y C    -2.8897    0.7379
            44  O7a O    -1.4552    0.7379
            45  C1y C    -3.6103    1.9793
            46  C1y C    -3.6103    1.1483
            47  O1a O    -2.8897   -0.0931
            48  C7a C    -1.4586   -0.0828
            49  C6a C    -4.3276    2.3966
            50  O1a O    -4.3276    0.7345
            51  C2b C    -2.1690   -0.4897
            52  O6a O    -0.7448   -0.4931
            53  O6a O    -5.0483    1.9793
            54  O6a O    -4.3276    3.2241
            55  C2b C    -2.1690   -1.3103
            56  C8y C    -2.8828   -1.7172
            57  C8x C    -2.8862   -2.5414
            58  C8x C    -3.5931   -1.3069
            59  C8y C    -3.5966   -2.9483
            60  C8x C    -4.3035   -1.7138
            61  C8y C    -4.3069   -2.5345
            62  O2a O    -3.6000   -3.7690
            63  O1a O    -5.0276   -2.9414
            64  C1a C    -4.3172   -4.1759
BOND        69
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   18  14 1 #Up
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1 #Down
            25   21  26 1
            26   22  27 1
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   31  25 1 #Up
            31   26  32 1
            32   26  33 1 #Up
            33   27  34 1 #Up
            34   29  35 1
            35   29  36 2
            36   30  37 1
            37   30  38 2
            38   31  39 1
            39   31  40 1
            40   32  41 1 #Down
            41   34  42 1
            42   39  43 1
            43   39  44 1 #Down
            44   40  45 1
            45   43  46 1
            46   43  47 1 #Up
            47   44  48 1
            48   45  49 1 #Up
            49   46  50 1 #Down
            50   48  51 1
            51   48  52 2
            52   49  53 1
            53   49  54 2
            54   51  55 2
            55   55  56 1
            56   56  57 1
            57   56  58 2
            58   57  59 2
            59   58  60 1
            60   59  61 1
            61   59  62 1
            62   61  63 1
            63   62  64 1
            64    5   7 1
            65    9  10 1
            66   24  28 1
            67   27  32 1
            68   45  46 1
            69   60  61 2
///
ENTRY       C08543                      Compound
NAME        Dopaxanthin
FORMULA     C18H18N2O8
MASS        390.1063
REMARK
REACTION    R08826 R08827 R08828
PATHWAY     ko00965  Betalain biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.10.3.-        1.14.18.-
DBLINKS     CAS: 71199-31-0
            PubChem: 10736
            KNApSAcK: C00001587
            3DMET: B02213
            NIKKAJI: J18.773I
ATOM        28
            1   C2y C     0.7345   -0.8862
            2   C1x C     0.0103   -1.2897
            3   C2x C     1.4448   -1.3035
            4   C2b C     0.7379   -0.0586
            5   C1y C     0.0034   -2.1207
            6   C2y C     1.4379   -2.1310
            7   C2b C     0.0241    0.3586
            8   N1x N     0.7207   -2.5414
            9   C6a C    -0.7172   -2.5310
            10  C6a C     2.1483   -2.5552
            11  N2b N     0.0172    1.1931
            12  O6a O    -1.4276   -2.1069
            13  O6a O    -0.7276   -3.3586
            14  O6a O     2.1379   -3.3828
            15  O6a O     2.8690   -2.1448
            16  C1c C     0.5034    1.8621
            17  C1b C     0.0172    2.5310
            18  C6a C     1.3310    1.8655
            19  C8y C    -0.7690    2.2724
            20  O6a O     1.7379    1.1483
            21  O6a O     1.7379    2.5862
            22  C8x C    -1.4828    2.6897
            23  C8x C    -0.7690    1.4483
            24  C8y C    -2.2000    2.2724
            25  C8x C    -1.4828    1.0310
            26  C8y C    -2.2000    1.4448
            27  O1a O    -2.9207    2.6897
            28  O1a O    -2.9207    1.0345
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   24  27 1
            27   26  28 1
            28    6   8 1
            29   25  26 2
///
ENTRY       C08544                      Compound
NAME        Gomphrenin-I
FORMULA     C24H26N2O13
MASS        550.1435
REMARK
REACTION    R08830
PATHWAY     ko00965  Betalain biosynthesis
ENZYME      2.4.1.-
DBLINKS     CAS: 17008-59-2
            PubChem: 10737
            KNApSAcK: C00001588
            3DMET: B02214
            NIKKAJI: J624.061E
ATOM        39
            1   C8y C     0.5414    1.4448
            2   N2y N     1.3241    1.1862 #+
            3   C8y C     0.5483    2.2690
            4   C8x C    -0.1793    1.0414
            5   C1y C     1.8172    1.8517
            6   C2b C     1.3241    0.3552
            7   C1x C     1.3345    2.5241
            8   C8x C    -0.1621    2.6897
            9   C8y C    -0.8862    1.4586
            10  C6a C     2.6448    1.8552
            11  C2b C     2.0414   -0.0621
            12  C8y C    -0.8793    2.2828
            13  O2a O    -1.6069    1.0552
            14  O6a O     3.0586    2.5724
            15  O7a O     3.0586    1.1345 #-
            16  C2y C     2.0414   -0.8931
            17  O1a O    -1.6000    2.6966
            18  C1y C    -2.3172    0.6345
            19  C1x C     1.3207   -1.3035
            20  C2x C     2.7586   -1.3035
            21  O2x O    -3.0379    1.0345
            22  C1y C    -2.3000   -0.1966
            23  C1y C     1.3207   -2.1345
            24  C2y C     2.7586   -2.1345
            25  C1y C    -3.7483    0.6069
            26  C1y C    -3.0069   -0.6207
            27  O1a O    -1.5724   -0.6000
            28  N1x N     2.0414   -2.5517
            29  C6a C     0.6034   -2.5517
            30  C6a C     3.4759   -2.5517
            31  C1y C    -3.7379   -0.2207
            32  C1b C    -4.4759    1.0069
            33  O1a O    -2.9931   -1.4517
            34  O6a O    -0.1172   -2.1345
            35  O6a O     0.6034   -3.3793
            36  O6a O     3.4759   -3.3793
            37  O6a O     4.1966   -2.1345
            38  O1a O    -4.4448   -0.6448
            39  O1a O    -5.1862    0.5793
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   18  13 1 #Up
            18   16  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1 #Down
            38   32  39 1
            39    5   7 1
            40    9  12 1
            41   24  28 1
            42   26  31 1
///
ENTRY       C08545                      Compound
NAME        Squamocin
FORMULA     C37H66O7
MASS        622.4809
REMARK
DBLINKS     CAS: 120298-30-8
            PubChem: 10738
            KNApSAcK: C00001323
            NIKKAJI: J458.692A
ATOM        44
            1   C1y C    -1.4448   -0.0517
            2   C1y C    -1.0138   -0.0552
            3   O2x O    -1.7966    0.2000
            4   C1x C    -1.5793   -0.4655
            5   O2x O    -0.6621    0.1966
            6   C1x C    -0.8793   -0.4655
            7   C1y C    -2.1448   -0.0517
            8   C1x C    -2.0103   -0.4655
            9   C1y C    -0.3138   -0.0552
            10  C1x C    -0.4483   -0.4655
            11  C1c C    -2.5207    0.1621
            12  C1c C     0.0586    0.1586
            13  C1b C    -2.8931   -0.0517
            14  O1a O    -2.5207    0.5931
            15  C1b C     0.4310   -0.0552
            16  O1a O     0.0586    0.5897
            17  C1b C    -3.2655    0.1621
            18  C1b C     0.8069    0.1586
            19  C1b C    -3.6379   -0.0517
            20  C1b C     1.1793   -0.0552
            21  C1c C    -4.0138    0.1621
            22  C1b C     1.5517    0.1586
            23  C1b C    -4.3862   -0.0517
            24  O1a O    -4.0138    0.5931
            25  C1b C     1.9276   -0.0552
            26  C1b C    -4.7586    0.1621
            27  C1b C     2.3000    0.1586
            28  C1b C    -5.1310   -0.0517
            29  C1b C     2.6724   -0.0552
            30  C1b C    -5.5069    0.1621
            31  C1b C     3.0448    0.1586
            32  C1b C    -5.8793   -0.0517
            33  C1b C     3.4207   -0.0552
            34  C1a C    -6.2517    0.1621
            35  C1b C     3.7931    0.1586
            36  C1b C     4.1655   -0.0552
            37  C1b C     4.5414    0.1586
            38  C2y C     4.9138   -0.0552
            39  C2x C     5.2621    0.1966
            40  C7x C     5.0448   -0.4655
            41  C1y C     5.6138   -0.0552
            42  O7x O     5.4759   -0.4655
            43  O6a O     4.7931   -0.8138
            44  C1a C     6.0241    0.0759
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   12  16 1 #Down
            16   13  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   23  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 2
            39   38  40 1
            40   39  41 1
            41   40  42 1
            42   40  43 2
            43   41  44 1 #Down
            44    7   8 1
            45    9  10 1
            46   41  42 1
///
ENTRY       C08546                      Compound
NAME        Tiglyl tiglate
FORMULA     C10H16O2
MASS        168.115
DBLINKS     CAS: 72845-40-0
            PubChem: 10739
            KNApSAcK: C00001324
            NIKKAJI: J246.163C
ATOM        12
            1   C7a C     0.6586    0.3103
            2   O7a O    -0.0586   -0.1034
            3   C2c C     1.3759   -0.1034
            4   O6a O     0.6586    1.1379
            5   C1b C    -0.7793    0.3103
            6   C2b C     2.0966    0.3103
            7   C1a C     1.3759   -0.9310
            8   C2c C    -1.4966   -0.1034
            9   C1a C     2.8103   -0.1034
            10  C2b C    -2.2172    0.3103
            11  C1a C    -1.4966   -0.9310
            12  C1a C    -2.9310   -0.1034
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 2
            10    8  11 1
            11   10  12 1
///
ENTRY       C08547                      Compound
NAME        Gomphrenin-V
FORMULA     C34H34N2O16
MASS        726.1908
REMARK
DBLINKS     CAS: 16955-52-5
            PubChem: 10740
            KNApSAcK: C00001589
            3DMET: B02215
            NIKKAJI: J2.766.276E
ATOM        52
            1   C8y C     2.1517    1.0862
            2   N2y N     2.7897    0.8759 #+
            3   C8y C     2.1586    1.7552
            4   C8x C     1.5655    0.7586
            5   C1y C     3.1897    1.4172
            6   C2b C     2.7897    0.2000
            7   C1x C     2.7966    1.9621
            8   C8x C     1.5793    2.0966
            9   C8y C     0.9897    1.0966
            10  C6a C     3.8655    1.4207
            11  C2b C     3.3724   -0.1414
            12  C8y C     0.9966    1.7655
            13  O2a O     0.4034    0.7690
            14  O6a O     4.2000    2.0035
            15  O7a O     4.2000    0.8310 #-
            16  C2y C     3.3724   -0.8172
            17  O1a O     0.4103    2.1069
            18  C1y C    -0.1724    0.4276
            19  C1x C     2.7862   -1.1517
            20  C2x C     3.9552   -1.1517
            21  O2x O    -0.7586    0.7517
            22  C1y C    -0.1586   -0.2483
            23  C1y C     2.7862   -1.8276
            24  C2y C     3.9552   -1.8276
            25  C1y C    -1.3379    0.4069
            26  C1y C    -0.7345   -0.5931
            27  O1a O     0.4345   -0.5759
            28  N1x N     3.3724   -2.1655
            29  C6a C     2.2034   -2.1655
            30  C6a C     4.5414   -2.1655
            31  C1y C    -1.3276   -0.2690
            32  C1b C    -1.9276    0.7310
            33  O1a O    -0.7241   -1.2724
            34  O6a O     1.6172   -1.8276
            35  O6a O     2.2034   -2.8414
            36  O6a O     4.5414   -2.8414
            37  O6a O     5.1276   -1.8276
            38  O1a O    -1.9035   -0.6138
            39  O7a O    -2.5035    0.3862
            40  C7a C    -3.0897    0.7069
            41  C2b C    -3.6621    0.3621
            42  O6a O    -3.0931    1.3793
            43  C2b C    -4.2517    0.6862
            44  C8y C    -4.8241    0.3379
            45  C8x C    -5.4069    0.6759
            46  C8x C    -4.8207   -0.3345
            47  C8y C    -5.9897    0.3379
            48  C8x C    -5.4035   -0.6724
            49  C8y C    -5.9862   -0.3345
            50  O2a O    -6.5690    0.6724
            51  O1a O    -6.5690   -0.6690
            52  C1a C    -7.1483    0.3345
BOND        56
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   18  13 1 #Up
            18   16  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1 #Down
            38   32  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 2
            43   43  44 1
            44   44  45 1
            45   44  46 2
            46   45  47 2
            47   46  48 1
            48   47  49 1
            49   47  50 1
            50   49  51 1
            51   50  52 1
            52    5   7 1
            53    9  12 1
            54   24  28 1
            55   26  31 1
            56   48  49 2
///
ENTRY       C08548                      Compound
NAME        Humilixanthin
FORMULA     C14H18N2O7
MASS        326.1114
REMARK
DBLINKS     CAS: 111534-70-4
            PubChem: 10741
            KNApSAcK: C00001590
            3DMET: B02216
            NIKKAJI: J412.457J
ATOM        23
            1   C1y C    -0.9034   -1.8207
            2   N1x N    -0.1828   -2.2379
            3   C1x C    -0.9034   -0.9897
            4   C6a C    -1.6207   -2.2379
            5   C2y C     0.5345   -1.8207
            6   C2y C    -0.1828   -0.5793
            7   O6a O    -2.3414   -1.8207
            8   O6a O    -1.6207   -3.0655
            9   C2x C     0.5345   -0.9897
            10  C6a C     1.2517   -2.2379
            11  C2b C    -0.1828    0.2517
            12  O6a O     1.2517   -3.0655
            13  O6a O     1.9724   -1.8207
            14  C2b C    -0.9000    0.6690
            15  N2b N    -0.9000    1.5000
            16  C1c C    -0.1897    1.9172
            17  C1b C    -0.1897    2.7379
            18  C6a C     0.5241    1.5035
            19  C1b C     0.5241    3.1483
            20  O6a O     0.5207    0.6793
            21  O6a O     1.2379    1.9207
            22  C1b C     0.5241    3.9690
            23  O1a O     1.2379    4.3793
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23    6   9 1
///
ENTRY       C08549                      Compound
NAME        Indicaxanthin
FORMULA     C14H16N2O6
MASS        308.1008
REMARK
DBLINKS     CAS: 2181-75-1
            PubChem: 10742
            KNApSAcK: C00001591
            3DMET: B02217
            NIKKAJI: J412.456A
ATOM        22
            1   N2y N    -0.5931    1.7000 #+
            2   C1y C    -0.1000    2.3655
            3   C2b C    -0.5931    0.8690
            4   C1x C    -1.3759    1.9586
            5   C1x C    -0.5828    3.0379
            6   C6a C     0.7276    2.3690
            7   C2b C     0.1241    0.4517
            8   C1x C    -1.3690    2.7828
            9   O6a O     1.1414    3.0862
            10  O7a O     1.1414    1.6483 #-
            11  C2y C     0.1241   -0.3793
            12  C1x C    -0.5966   -0.7897
            13  C2x C     0.8414   -0.7897
            14  C1y C    -0.5966   -1.6207
            15  C2y C     0.8414   -1.6207
            16  N1x N     0.1241   -2.0379
            17  C6a C    -1.3138   -2.0379
            18  C6a C     1.5586   -2.0379
            19  O6a O    -2.0345   -1.6207
            20  O6a O    -1.3138   -2.8655
            21  O6a O     1.5586   -2.8655
            22  O6a O     2.2793   -1.6207
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 2
            9     6  10 1
            10    7  11 2
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 1
            21   18  22 2
            22    5   8 1
            23   15  16 1
///
ENTRY       C08550                      Compound
NAME        Iresinin I
FORMULA     C36H42N2O23
MASS        870.2178
REMARK
DBLINKS     CAS: 78413-55-5
            PubChem: 10743
            KNApSAcK: C00001592
            3DMET: B02218
            NIKKAJI: J1.529.024B
ATOM        61
            1   C8y C     0.7862   -0.9655
            2   N2y N     1.5310   -1.2103 #+
            3   C8y C     0.7931   -0.1828
            4   C8x C     0.1000   -1.3483
            5   C1y C     2.0000   -0.5793
            6   C2b C     1.5310   -2.0035
            7   C1x C     1.5379    0.0621
            8   C8x C     0.1172    0.2172
            9   C8y C    -0.5724   -0.9517
            10  C6a C     2.7862   -0.5759
            11  C2b C     2.2103   -2.4000
            12  C8y C    -0.5655   -0.1690
            13  O1a O    -1.2586   -1.3345
            14  O6a O     3.1793    0.1069
            15  O7a O     3.1793   -1.2621 #-
            16  C2y C     2.2103   -3.1897
            17  O2a O    -1.2414    0.2345
            18  C1x C     1.5276   -3.5793
            19  C2x C     2.8931   -3.5793
            20  C1y C    -1.2379    1.0207
            21  C1y C     1.5276   -4.3690
            22  C2y C     2.8931   -4.3690
            23  C1y C    -1.9241    1.4138
            24  O2x O    -0.5586    1.4138
            25  N1x N     2.2103   -4.7655
            26  C6a C     0.8448   -4.7655
            27  C6a C     3.5759   -4.7655
            28  O2a O    -2.6103    1.0172
            29  C1y C    -1.9241    2.2000
            30  C1y C    -0.5586    2.2034
            31  O6a O     0.1586   -4.3690
            32  O6a O     0.8448   -5.5552
            33  O6a O     3.5759   -5.5552
            34  O6a O     4.2621   -4.3690
            35  C1y C    -3.2931    0.6241
            36  C1y C    -1.2414    2.6000
            37  O1a O    -2.6103    2.5966
            38  C1b C     0.1241    2.6000
            39  O2x O    -3.9724    1.0172
            40  C1y C    -3.2931   -0.1655
            41  O1a O    -1.2414    3.3828
            42  O7a O     0.1207    3.3897
            43  C1y C    -4.6586    0.6241
            44  C1y C    -3.9724   -0.5552
            45  O1a O    -2.6103   -0.5552
            46  C7a C     0.7966    3.7828
            47  C1y C    -4.6586   -0.1655
            48  C6a C    -5.3414    1.0207
            49  O1a O    -3.9724   -1.3448
            50  C1b C     1.4724    3.3931
            51  O6a O     0.7897    4.5655
            52  O1a O    -5.3414   -0.5586
            53  O6a O    -6.0276    0.6241
            54  O6a O    -5.3483    1.8069
            55  C1d C     2.1517    3.7862
            56  C1b C     2.8276    3.3966
            57  C1a C     2.7034    4.3448
            58  O1a O     1.5931    4.3448
            59  C6a C     3.5069    3.7897
            60  O6a O     4.1828    3.4000
            61  O6a O     3.5000    4.5724
BOND        65
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   11  16 2
            16   12  17 1
            17   16  18 1
            18   16  19 1
            19   20  17 1 #Up
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Down
            26   22  27 1
            27   23  28 1 #Down
            28   23  29 1
            29   24  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   35  28 1 #Up
            35   29  36 1
            36   29  37 1 #Up
            37   30  38 1 #Up
            38   35  39 1
            39   35  40 1
            40   36  41 1 #Down
            41   38  42 1
            42   39  43 1
            43   40  44 1
            44   40  45 1 #Down
            45   42  46 1
            46   43  47 1
            47   43  48 1 #Up
            48   44  49 1 #Up
            49   46  50 1
            50   46  51 2
            51   47  52 1 #Down
            52   48  53 1
            53   48  54 2
            54   50  55 1
            55   55  56 1
            56   55  57 1 #Up
            57   55  58 1 #Down
            58   56  59 1
            59   59  60 1
            60   59  61 2
            61    5   7 1
            62    9  12 1
            63   22  25 1
            64   30  36 1
            65   44  47 1
///
ENTRY       C08551                      Compound
NAME        Isobetanin
FORMULA     C24H26N2O13
MASS        550.1435
REMARK
DBLINKS     CAS: 15121-53-6
            PubChem: 10744
            KNApSAcK: C00001593
            3DMET: B02219
            NIKKAJI: J410.734I
ATOM        39
            1   C8y C     0.0448    0.1103
            2   C8y C     0.0517    0.9345
            3   N2y N     0.8276   -0.1483 #+
            4   C8x C    -0.6759   -0.2931
            5   C1x C     0.8379    1.1897
            6   C8x C    -0.6586    1.3552
            7   C1y C     1.3207    0.5172
            8   C2b C     0.8276   -0.9793
            9   C8y C    -1.3828    0.1241
            10  C8y C    -1.3759    0.9483
            11  C6a C     2.1483    0.5207
            12  C2b C     1.5448   -1.3966
            13  O1a O    -2.1034   -0.2793
            14  O2a O    -2.0862    1.3724
            15  O6a O     2.5621    1.2379
            16  O7a O     2.5621   -0.2000 #-
            17  C2y C     1.5448   -2.2276
            18  C1y C    -2.0828    2.2000
            19  C1x C     0.8241   -2.6379
            20  C2x C     2.2621   -2.6379
            21  O2x O    -1.3690    2.6138
            22  C1y C    -2.8034    2.6138
            23  C1y C     0.8241   -3.4690
            24  C2y C     2.2621   -3.4690
            25  C1y C    -1.3690    3.4414
            26  C1y C    -2.8034    3.4379
            27  O1a O    -3.5241    2.1966
            28  N1x N     1.5448   -3.8862
            29  C6a C     0.1069   -3.8862
            30  C6a C     2.9793   -3.8862
            31  C1y C    -2.0862    3.8586
            32  C1b C    -0.6517    3.8586
            33  O1a O    -3.5241    3.8552
            34  O6a O    -0.6138   -3.4690
            35  O6a O     0.1069   -4.7138
            36  O6a O     2.9793   -4.7138
            37  O6a O     3.7000   -3.4690
            38  O1a O    -2.0862    4.6828
            39  O1a O    -0.6552    4.6897
BOND        42
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   18  14 1 #Up
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   23  29 1 #Up
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1 #Down
            38   32  39 1
            39    5   7 1
            40    9  10 1
            41   24  28 1
            42   26  31 1
///
ENTRY       C08552                      Compound
NAME        Lampranthin II
FORMULA     C34H34N2O16
MASS        726.1908
REMARK
REACTION    R08823
PATHWAY     ko00965  Betalain biosynthesis
ENZYME      2.3.1.-
DBLINKS     CAS: 32074-65-0
            PubChem: 10745
            KNApSAcK: C00001594
            3DMET: B02220
            NIKKAJI: J338.613I
ATOM        52
            1   C8y C     2.4241    0.4103
            2   C8y C     2.4276    1.0345
            3   N2y N     3.0103    0.2172 #+
            4   C8x C     1.8793    0.1069
            5   C1x C     3.0207    1.2241
            6   C8x C     1.8931    1.3483
            7   C1y C     3.3862    0.7172
            8   C2b C     3.0103   -0.4103
            9   C8y C     1.3448    0.4207
            10  C8y C     1.3517    1.0448
            11  C6a C     4.0103    0.7207
            12  C2b C     3.5517   -0.7241
            13  O1a O     0.8034    0.1172
            14  O2a O     0.2862    1.4862
            15  O6a O     4.3207    1.2621
            16  O7a O     4.3207    0.1759 #-
            17  C2y C     3.5517   -1.3517
            18  C1y C    -0.6379    1.0828
            19  C1x C     3.0103   -1.6586
            20  C2x C     4.0931   -1.6586
            21  O2x O    -1.1828    1.3828
            22  C1y C    -0.6241    0.4552
            23  C1y C     3.0103   -2.2862
            24  C2y C     4.0931   -2.2862
            25  C1y C    -1.7138    1.0621
            26  C1y C    -1.1586    0.1379
            27  O1a O    -0.0759    0.1517
            28  N1x N     3.5517   -2.6000
            29  C6a C     2.4724   -2.6000
            30  C6a C     4.6345   -2.6000
            31  C1y C    -1.7103    0.4379
            32  C1b C    -2.2655    1.3655
            33  O1a O    -1.1483   -0.4897
            34  O6a O     1.9276   -2.2862
            35  O6a O     2.4724   -3.2241
            36  O6a O     4.6345   -3.2241
            37  O6a O     5.1759   -2.2862
            38  O1a O    -2.2414    0.1172
            39  O7a O    -2.7966    1.0483
            40  C7a C    -3.3414    1.3414
            41  C2b C    -3.8724    1.0241
            42  O6a O    -3.3448    1.9655
            43  C2b C    -4.4138    1.3207
            44  C8y C    -4.9448    1.0000
            45  C8x C    -5.4862    1.3103
            46  C8x C    -4.9448    0.3793
            47  C8y C    -6.0276    1.0000
            48  C8x C    -5.4862    0.0655
            49  C8y C    -6.0241    0.3759
            50  O2a O    -6.5621    1.3069
            51  O1a O    -6.5621    0.0690
            52  C1a C    -7.1000    1.0000
BOND        56
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 2
            17   18  14 1 #Up
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1
            22   19  23 1
            23   20  24 2
            24   21  25 1
            25   22  26 1
            26   22  27 1 #Down
            27   23  28 1
            28   23  29 1 #Down
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   26  33 1 #Up
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1 #Down
            38   32  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 2
            43   43  44 1
            44   44  45 1
            45   44  46 2
            46   45  47 2
            47   46  48 1
            48   47  49 1
            49   47  50 1
            50   49  51 1
            51   50  52 1
            52    5   7 1
            53    9  10 1
            54   24  28 1
            55   26  31 1
            56   48  49 2
///
ENTRY       C08553                      Compound
NAME        PM-Toxin A
FORMULA     C33H60O8
MASS        584.4288
DBLINKS     CAS: 88212-12-8
            PubChem: 10746
            KNApSAcK: C00001325
            NIKKAJI: J133.875G
ATOM        41
            1   C1b C     3.7517    0.4345
            2   C5a C     4.4759    0.8483
            3   C1c C     3.0310    0.8483
            4   C1b C     5.1448    0.6448
            5   O5a O     4.4759    1.7000
            6   C1b C     2.3103    0.4345
            7   O1a O     3.0310    1.6828
            8   C1b C     5.5207    0.0103
            9   C1b C     1.5897    0.8483
            10  C1b C     5.2310   -0.6207
            11  C1b C     0.9138    0.3379
            12  C1b C     4.5241   -0.9138
            13  C1b C     0.1414    0.8483
            14  C1b C     3.8034   -0.4966
            15  C1b C    -0.5759    0.4345
            16  C1c C     3.0793   -0.9138
            17  C5a C    -1.3000    0.8483
            18  C1b C     2.3621   -0.4966
            19  O1a O     3.0793   -1.7448
            20  C1b C    -2.0207    0.4345
            21  O5a O    -1.3000    1.6828
            22  C5a C     1.6379   -0.9138
            23  C1c C    -2.7448    0.8483
            24  C1b C     0.9138   -0.4966
            25  O5a O     1.6379   -1.7448
            26  C1b C    -3.4138    0.3379
            27  O1a O    -2.7448    1.6828
            28  C1b C     0.1931   -0.9138
            29  C1b C    -4.1862    0.8483
            30  C1b C    -0.5276   -0.4966
            31  C1b C    -4.9069    0.4345
            32  C1b C    -1.2483   -0.9138
            33  C1b C    -5.6310    0.8483
            34  C1b C    -1.9724   -0.4966
            35  C1a C    -6.3483    0.4345
            36  C1c C    -2.6931   -0.9138
            37  C1b C    -3.4138   -0.4966
            38  O1a O    -2.6931   -1.7448
            39  C5a C    -4.1345   -0.9138
            40  C1a C    -4.8586   -0.4966
            41  O5a O    -4.1345   -1.7448
BOND        40
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 1 #Up
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   23  27 1 #Up
            27   24  28 1
            28   26  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   36  37 1
            37   36  38 1 #Up
            38   37  39 1
            39   39  40 1
            40   39  41 2
///
ENTRY       C08554                      Compound
NAME        Miraxanthin-I
FORMULA     C14H18N2O7S
MASS        358.0835
REMARK
DBLINKS     CAS: 5296-79-7
            PubChem: 10747
            KNApSAcK: C00001595
            3DMET: B05263
            NIKKAJI: J412.455C
ATOM        24
            1   C2y C    -0.1759   -0.7621
            2   C1x C    -0.8966   -1.1724
            3   C2x C     0.5414   -1.1724
            4   C2b C    -0.1759    0.0690
            5   C1y C    -0.8966   -2.0035
            6   C2y C     0.5414   -2.0035
            7   C2b C    -0.8931    0.4862
            8   N1x N    -0.1759   -2.4207
            9   C6a C    -1.6138   -2.4207
            10  C6a C     1.2586   -2.4207
            11  N2b N    -0.8931    1.3172
            12  O6a O    -2.3345   -2.0035
            13  O6a O    -1.6138   -3.2483
            14  O6a O     1.2586   -3.2483
            15  O6a O     1.9793   -2.0035
            16  C1c C    -0.1793    1.7345
            17  C1b C    -0.1793    2.5552
            18  C6a C     0.5310    1.3207
            19  C1b C     0.5310    2.9655
            20  O6a O     0.5276    0.4966
            21  O6a O     1.2448    1.7379
            22  S4a S     0.5310    3.7862
            23  C1a C     1.2448    4.1966
            24  O3c O    -0.1862    4.2000
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Either
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   16  18 1 #Either
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 2
            24    6   8 1
///
ENTRY       C08555                      Compound
NAME        Miraxanthin-II
FORMULA     C13H14N2O8
MASS        326.075
REMARK
DBLINKS     CAS: 5375-63-3
            PubChem: 10748
            KNApSAcK: C00001596
            3DMET: B05264
            NIKKAJI: J412.454E
ATOM        23
            1   C2y C    -0.1828   -0.5069
            2   C1x C    -0.9034   -0.9172
            3   C2x C     0.5345   -0.9172
            4   C2b C    -0.1828    0.3241
            5   C1y C    -0.9034   -1.7483
            6   C2y C     0.5345   -1.7483
            7   C2b C    -0.9000    0.7414
            8   N1x N    -0.1828   -2.1655
            9   C6a C    -1.6207   -2.1655
            10  C6a C     1.2517   -2.1655
            11  N2b N    -0.9000    1.5724
            12  O6a O    -2.3414   -1.7483
            13  O6a O    -1.6207   -2.9931
            14  O6a O     1.2517   -2.9931
            15  O6a O     1.9724   -1.7483
            16  C1c C    -0.1897    1.9897
            17  C1b C    -0.1897    2.8103
            18  C6a C     0.5241    1.5759
            19  C6a C     0.5241    3.2207
            20  O6a O     0.5207    0.7517
            21  O6a O     1.2379    1.9931
            22  O6a O     0.5241    4.0345
            23  O6a O     1.2379    2.8103
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Either
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   16  18 1 #Either
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23    6   8 1
///
ENTRY       C08556                      Compound
NAME        Miraxanthin-III
FORMULA     C17H18N2O5
MASS        330.1216
REMARK
DBLINKS     CAS: 5589-85-5
            PubChem: 10749
            KNApSAcK: C00001597
            3DMET: B05265
            NIKKAJI: J412.459F
ATOM        24
            1   C2y C     0.8138   -0.5379
            2   C1x C     0.0897   -0.9448
            3   C2x C     1.5241   -0.9586
            4   C2b C     0.8138    0.2862
            5   C1y C     0.0828   -1.7759
            6   C2y C     1.5172   -1.7862
            7   C2b C     0.1034    0.7034
            8   N1x N     0.7966   -2.1966
            9   C6a C    -0.6379   -2.1862
            10  C6a C     2.2276   -2.2103
            11  N2b N     0.0966    1.5379
            12  O6a O    -1.3483   -1.7621
            13  O6a O    -0.6483   -3.0138
            14  O6a O     2.2172   -3.0379
            15  O6a O     2.9483   -1.8000
            16  C1b C     0.5828    2.2069
            17  C1b C     0.0966    2.8759
            18  C8y C    -0.6897    2.6172
            19  C8x C    -1.4034    3.0345
            20  C8x C    -0.6897    1.7931
            21  C8x C    -2.1207    2.6172
            22  C8x C    -1.4034    1.3759
            23  C8y C    -2.1207    1.7897
            24  O1a O    -2.8414    1.3793
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Either
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24    6   8 1
            25   22  23 2
///
ENTRY       C08557                      Compound
NAME        Miraxanthin-V
FORMULA     C17H18N2O6
MASS        346.1165
REMARK
REACTION    R08835
PATHWAY     ko00965  Betalain biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 5375-64-4
            PubChem: 10750
            KNApSAcK: C00001598
            3DMET: B05266
            NIKKAJI: J412.458H
ATOM        25
            1   C2y C     0.9276   -0.6621
            2   C1x C     0.2034   -1.0690
            3   C2x C     1.6379   -1.0793
            4   C2b C     0.9276    0.1655
            5   C1y C     0.1966   -1.8966
            6   C2y C     1.6310   -1.9069
            7   C2b C     0.2172    0.5828
            8   N1x N     0.9103   -2.3207
            9   C6a C    -0.5241   -2.3069
            10  C6a C     2.3414   -2.3310
            11  N2b N     0.2103    1.4172
            12  O6a O    -1.2345   -1.8828
            13  O6a O    -0.5379   -3.1345
            14  O6a O     2.3310   -3.1621
            15  O6a O     3.0621   -1.9207
            16  C1b C     0.6966    2.0862
            17  C1b C     0.2103    2.7552
            18  C8y C    -0.5759    2.4966
            19  C8x C    -1.2897    2.9138
            20  C8x C    -0.5759    1.6724
            21  C8y C    -2.0069    2.4966
            22  C8x C    -1.2897    1.2552
            23  C8y C    -2.0069    1.6655
            24  O1a O    -2.7276    2.9138
            25  O1a O    -2.7276    1.2586
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Either
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 2
            20   19  21 2
            21   20  22 1
            22   21  23 1
            23   21  24 1
            24   23  25 1
            25    6   8 1
            26   22  23 2
///
ENTRY       C08558                      Compound
NAME        Tuberonic acid glucoside
FORMULA     C18H28O9
MASS        388.1733
REMARK
DBLINKS     CAS: 120399-24-8
            PubChem: 10751
            ChEBI: 37419
            KNApSAcK: C00001326
            NIKKAJI: J759.874B
ATOM        27
            1   C1y C     3.3069    0.2724
            2   C1y C     3.3966   -0.5310
            3   C5x C     4.0517    0.6000
            4   C1b C     2.6103    0.6793
            5   C1x C     4.1862   -0.6966
            6   C1b C     2.6931   -0.9345
            7   C1x C     4.5931    0.0000
            8   O5x O     4.2207    1.3966
            9   C2b C     1.9069    0.2724
            10  C6a C     1.9966   -0.5310
            11  C2b C     0.9103    0.2759
            12  O6a O     1.1862   -0.9897
            13  O6a O     1.1379   -0.2552
            14  C1b C     0.1793    0.7517
            15  C1b C    -0.5931    0.3586
            16  O2a O    -1.3172    0.8276
            17  C1y C    -2.1310    0.4414
            18  O2x O    -2.8207    0.8414
            19  C1y C    -2.1310   -0.3586
            20  C1y C    -3.5103    0.4414
            21  C1y C    -2.8207   -0.7483
            22  O1a O    -1.4414   -0.7483
            23  C1y C    -3.5103   -0.3586
            24  C1b C    -4.1966    0.8414
            25  O1a O    -2.8172   -1.5448
            26  O1a O    -4.1966   -0.7483
            27  O1a O    -4.8862    0.4448
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     6  10 1
            10    9  11 2
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   17  16 1 #Up
            17   17  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 1 #Down
            22   20  23 1
            23   20  24 1 #Up
            24   21  25 1 #Up
            25   23  26 1 #Down
            26   24  27 1
            27    5   7 1
            28   21  23 1
///
ENTRY       C08559                      Compound
NAME        Musca-aurin-I
FORMULA     C14H13N3O8
MASS        351.0703
REMARK
DBLINKS     CAS: 52012-51-8
            PubChem: 10752
            KNApSAcK: C00001599
            3DMET: B02221
            NIKKAJI: J2.766.282J
ATOM        25
            1   C8y C     0.0034    2.4345
            2   C1c C     0.0034    1.6172
            3   O2x O    -0.8000    2.6034
            4   C8x C     0.4103    3.1483
            5   N2b N    -0.7069    1.2000
            6   C6a C     0.7172    1.2034
            7   N5x N    -0.8897    3.4172
            8   C8y C    -0.1414    3.7552
            9   C2b C    -0.7069    0.3690
            10  O6a O     0.7138    0.3793
            11  O6a O     1.4276    1.6207
            12  O1a O    -0.1483    4.5759
            13  C2b C     0.0103   -0.0483
            14  C2y C     0.0103   -0.8793
            15  C1x C    -0.7103   -1.2897
            16  C2x C     0.7276   -1.2897
            17  C1y C    -0.7103   -2.1207
            18  C2y C     0.7276   -2.1207
            19  N1x N     0.0103   -2.5379
            20  C6a C    -1.4276   -2.5379
            21  C6a C     1.4448   -2.5379
            22  O6a O    -2.1483   -2.1207
            23  O6a O    -1.4276   -3.3655
            24  O6a O     1.4448   -3.3655
            25  O6a O     2.1655   -2.1207
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 2
            14   14  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 1
            19   17  20 1 #Down
            20   18  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   21  25 2
            25    7   8 2
            26   18  19 1
///
ENTRY       C08560                      Compound
NAME        Musca-aurin-II
FORMULA     C18H16N2O10
MASS        420.0805
REMARK
DBLINKS     CAS: 12624-17-8
            PubChem: 10753
            KNApSAcK: C00001600
            3DMET: B02222
            NIKKAJI: J2.766.283H
ATOM        30
            1   C8y C    -0.5931    2.1069
            2   C8x C    -1.3103    2.5172
            3   C1b C     0.1931    2.3586
            4   C8x C    -0.5931    1.2793
            5   C8y C    -2.0310    2.1069
            6   C1c C     0.6724    1.6931
            7   C8y C    -1.3103    0.8586
            8   O7x O    -2.0310    1.2759
            9   C6a C    -2.7483    2.5172
            10  N2b N     0.1897    1.0207
            11  C6a C     1.4931    1.7172
            12  O6a O    -1.3172    0.0310
            13  O6a O    -3.4621    2.1103
            14  O6a O    -2.7517    3.3483
            15  C2b C     0.1966    0.1897
            16  O6a O     1.9207    1.0069
            17  O6a O     1.8931    2.4414
            18  C2b C     0.9103   -0.2276
            19  C2y C     0.9069   -1.0517
            20  C1x C     0.1828   -1.4621
            21  C2x C     1.6172   -1.4759
            22  C1y C     0.1759   -2.2897
            23  C2y C     1.6103   -2.3034
            24  N1x N     0.8931   -2.7103
            25  C6a C    -0.5448   -2.6966
            26  C6a C     2.3172   -2.7207
            27  O6a O    -1.2552   -2.2793
            28  O6a O    -0.5552   -3.5276
            29  O6a O     2.3069   -3.5517
            30  O6a O     3.0379   -2.3138
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 2
            12    9  13 1
            13    9  14 2
            14   10  15 2
            15   11  16 1
            16   11  17 2
            17   15  18 1
            18   18  19 2
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 2
            23   22  24 1
            24   22  25 1 #Down
            25   23  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   26  30 2
            30    7   8 1
            31   23  24 1
///
ENTRY       C08561                      Compound
NAME        Tuliposide A
FORMULA     C11H18O8
MASS        278.1002
DBLINKS     CAS: 19870-30-5
            PubChem: 10754
            KNApSAcK: C00001327
            NIKKAJI: J15.502K
ATOM        19
            1   C1y C    -0.3759    0.2655
            2   O2x O    -1.0931    0.6759
            3   C1y C    -0.3759   -0.5690
            4   O7a O     0.3379    0.6759
            5   C1y C    -1.8138    0.2655
            6   C1y C    -1.0931   -0.9793
            7   O1a O     0.3379   -0.9793
            8   C7a C     1.0586    0.2655
            9   C1y C    -1.8138   -0.5690
            10  C1b C    -2.5310    0.6793
            11  O1a O    -1.0897   -1.8103
            12  C2c C     1.7759    0.6759
            13  O6a O     1.0552   -0.5690
            14  O1a O    -2.5310   -0.9828
            15  O1a O    -3.2483    0.2655
            16  C1b C     2.4931    0.2621
            17  C2a C     1.7759    1.5035
            18  C1b C     3.2069    0.6724
            19  O1a O     3.9207    0.2621
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   12  17 2
            17   16  18 1
            18   18  19 1
            19    6   9 1
///
ENTRY       C08562                      Compound
NAME        Musca-aurin VII
FORMULA     C15H16N4O6
MASS        348.107
REMARK
DBLINKS     CAS: 81943-08-0
            PubChem: 10755
            KNApSAcK: C00001601
            3DMET: B02223
            NIKKAJI: J2.766.284F
ATOM        25
            1   C2y C    -0.0345   -0.8690
            2   C1x C    -0.7586   -1.2793
            3   C2x C     0.6759   -1.2931
            4   C2b C    -0.0310   -0.0448
            5   C1y C    -0.7655   -2.1103
            6   C2y C     0.6690   -2.1207
            7   C2b C    -0.7448    0.3690
            8   N1x N    -0.0483   -2.5276
            9   C6a C    -1.4862   -2.5172
            10  C6a C     1.3793   -2.5414
            11  N2y N    -0.7517    1.2034 #+
            12  O6a O    -2.2000   -2.0966
            13  O6a O    -1.4966   -3.3448
            14  O6a O     1.3690   -3.3690
            15  O6a O     2.1000   -2.1345
            16  C2x C    -0.2655    1.8724
            17  C2x C    -1.5414    1.4621
            18  C2y C    -0.7517    2.5414
            19  N2x N    -1.5379    2.2862
            20  C1b C    -0.0345    2.9552
            21  C1c C     0.6793    2.5448
            22  C6a C     1.3966    2.9586
            23  N1a N     0.6759    1.7172
            24  O6a O     1.3931    3.7862
            25  O7a O     2.1138    2.5448 #-
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   11  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1 #Up
            23   22  24 2
            24   22  25 1
            25    6   8 1
            26   18  19 1
///
ENTRY       C08563                      Compound
NAME        Muscapurpurin
FORMULA     C18H14N2O10
MASS        418.0648
REMARK
DBLINKS     CAS: 12624-19-0
            PubChem: 10756
            KNApSAcK: C00001602
            3DMET: B02224
            NIKKAJI: J2.766.286B
ATOM        30
            1   N2y N    23.2400  -15.0500 #+
            2   C8y C    24.5700  -14.6300
            3   C1y C    22.4000  -13.9300
            4   C2b C    23.2400  -16.4500
            5   C8y C    24.5700  -13.2300
            6   C8y C    25.7600  -15.3300
            7   C1x C    23.1700  -12.8100
            8   C6a C    21.0000  -13.9300
            9   C2b C    21.9800  -17.1500
            10  C8x C    25.7600  -12.5300
            11  O7x O    26.9500  -14.6300
            12  O6a O    25.7600  -16.7300
            13  O6a O    20.0200  -12.9500
            14  O7a O    20.3000  -15.1200 #-
            15  C2y C    21.9800  -18.5500
            16  C8y C    26.9500  -13.2300
            17  C1x C    23.2400  -19.2500
            18  C2x C    20.7900  -19.2500
            19  C6a C    28.2100  -12.5300
            20  C1y C    23.2400  -20.6500
            21  C2y C    20.7900  -20.7200
            22  O6a O    29.4000  -13.2300
            23  O6a O    28.2100  -11.1300
            24  N1x N    22.0500  -21.3500
            25  C6a C    24.4300  -21.3500
            26  C6a C    19.6000  -21.4200
            27  O6a O    25.6900  -20.6500
            28  O6a O    24.4300  -22.7500
            29  O6a O    19.6000  -22.8200
            30  O6a O    18.4100  -20.7200
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 2
            13    8  14 1
            14    9  15 2
            15   10  16 2
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   20  25 1 #Up
            25   21  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   26  30 2
            30    5   7 1
            31   11  16 1
            32   21  24 1
///
ENTRY       C08564                      Compound
NAME        Portulacaxanthin I
FORMULA     C14H16N2O7
MASS        324.0958
REMARK
DBLINKS     CAS: 11042-69-6
            PubChem: 10757
            KNApSAcK: C00001603
            3DMET: B02225
            NIKKAJI: J2.766.290K
ATOM        23
            1   N2y N    -0.5000    1.5552 #+
            2   C1y C    -0.0138    2.2241
            3   C2b C    -0.4931    0.7207
            4   C1x C    -1.2862    1.8103
            5   C1x C    -0.5000    2.8931
            6   C6a C     0.8138    2.2276
            7   C2b C     0.2207    0.3034
            8   C1y C    -1.2862    2.6345
            9   O6a O     1.2207    2.9483
            10  O7a O     1.4000    1.6379 #-
            11  C2y C     0.2172   -0.5207
            12  O1a O    -2.0035    3.0517
            13  C1x C    -0.5069   -0.9276
            14  C2x C     0.9276   -0.9414
            15  C1y C    -0.5138   -1.7586
            16  C2y C     0.9207   -1.7690
            17  N1x N     0.2034   -2.1793
            18  C6a C    -1.2345   -2.1690
            19  C6a C     1.6310   -2.1931
            20  O6a O    -1.9448   -1.7448
            21  O6a O    -1.2448   -2.9966
            22  O6a O     1.6207   -3.0207
            23  O6a O     2.3517   -1.7828
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 2
            9     6  10 1
            10    7  11 2
            11    8  12 1 #Down
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23    5   8 1
            24   16  17 1
///
ENTRY       C08565                      Compound
NAME        Portulacaxanthin II
FORMULA     C18H18N2O7
MASS        374.1114
REMARK
REACTION    R08825 R08826
PATHWAY     ko00965  Betalain biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.18.-
DBLINKS     CAS: 135545-98-1
            PubChem: 10758
            KNApSAcK: C00001604
            3DMET: B02226
            NIKKAJI: J410.417J
ATOM        27
            1   C2y C     0.6241   -0.7862
            2   C1x C    -0.1000   -1.1931
            3   C2x C     1.3379   -1.2034
            4   C2b C     0.6276    0.0414
            5   C1y C    -0.1069   -2.0207
            6   C2y C     1.3310   -2.0345
            7   C2b C    -0.0828    0.4586
            8   N1x N     0.6103   -2.4448
            9   C6a C    -0.8241   -2.4310
            10  C6a C     2.0414   -2.4552
            11  N2b N    -0.0897    1.2931
            12  O6a O    -1.5345   -2.0103
            13  O6a O    -0.8379   -3.2621
            14  O6a O     2.0310   -3.2862
            15  O6a O     2.7621   -2.0448
            16  C1c C     0.3966    1.9621
            17  C1b C    -0.0897    2.6310
            18  C6a C     1.2207    1.9621
            19  C8y C    -0.8759    2.3724
            20  O6a O     1.6310    1.2483
            21  O6a O     1.6310    2.6862
            22  C8x C    -1.5931    2.7897
            23  C8x C    -0.8759    1.5483
            24  C8x C    -2.3069    2.3724
            25  C8x C    -1.5931    1.1310
            26  C8y C    -2.3069    1.5414
            27  O1a O    -3.0276    1.1345
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   19  23 2
            23   22  24 2
            24   23  25 1
            25   24  26 1
            26   26  27 1
            27    6   8 1
            28   25  26 2
///
ENTRY       C08566                      Compound
NAME        Portulacaxanthin III
FORMULA     C11H12N2O6
MASS        268.0695
REMARK
DBLINKS     CAS: 135545-99-2
            PubChem: 10759
            KNApSAcK: C00001605
            3DMET: B02227
            NIKKAJI: J410.418H
ATOM        19
            1   C1y C    -0.7931   -1.0724
            2   N1x N    -0.0724   -1.4897
            3   C1x C    -0.7931   -0.2414
            4   C6a C    -1.5103   -1.4897
            5   C2y C     0.6448   -1.0724
            6   C2y C    -0.0724    0.1690
            7   O6a O    -2.2310   -1.0724
            8   O6a O    -1.5103   -2.3172
            9   C2x C     0.6448   -0.2414
            10  C6a C     1.3621   -1.4897
            11  C2b C    -0.0724    1.0000
            12  O6a O     1.3621   -2.3172
            13  O6a O     2.0828   -1.0724
            14  C2b C    -0.7897    1.4172
            15  N2b N    -0.7897    2.2483
            16  C1b C    -0.0793    2.6655
            17  C6a C     0.6345    2.2552
            18  O6a O     1.3483    2.6690
            19  O6a O     0.6310    1.4276
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2
            19    6   9 1
///
ENTRY       C08567                      Compound
NAME        Prebetanin
FORMULA     C24H26N2O16S
MASS        630.1003
REMARK
DBLINKS     CAS: 13798-16-8
            PubChem: 10760
            KNApSAcK: C00001606
            3DMET: B02228
            NIKKAJI: J2.420.767F
ATOM        43
            1   C8y C     0.0207   -0.3724
            2   N2y N     0.7828   -0.6241 #+
            3   C8y C     0.0276    0.4310
            4   C8x C    -0.6793   -0.7655
            5   C1y C     1.2655    0.0241
            6   C2b C     0.7828   -1.4310
            7   C1x C     0.7931    0.6793
            8   C8x C    -0.6621    0.8414
            9   C8y C    -1.3690   -0.3586
            10  C6a C     2.0690    0.0276
            11  C2b C     1.4828   -1.8379
            12  C8y C    -1.3621    0.4448
            13  O1a O    -2.0690   -0.7517
            14  O6a O     2.4724   -0.6724
            15  O6a O     2.4724    0.7276
            16  C2y C     1.4828   -2.6483
            17  O2a O    -2.0517    0.8586
            18  C1x C     0.7828   -3.0483
            19  C2x C     2.1793   -3.0483
            20  C1y C    -2.0483    1.6621
            21  C1y C     0.7828   -3.8552
            22  C2y C     2.1793   -3.8552
            23  O2x O    -1.3552    2.0655
            24  C1y C    -2.7517    2.0655
            25  N1x N     1.4828   -4.2621
            26  C6a C     0.0828   -4.2621
            27  C6a C     2.8793   -4.2621
            28  C1y C    -1.3552    2.8724
            29  C1y C    -2.7517    2.8690
            30  O1a O    -3.4517    1.6586
            31  O6a O    -0.6172   -3.8552
            32  O6a O     0.0828   -5.0690
            33  O6a O     2.8793   -5.0690
            34  O6a O     3.5793   -3.8552
            35  C1y C    -2.0517    3.2759
            36  C1b C    -0.6552    3.2759
            37  O1a O    -3.4517    3.2724
            38  O1a O    -2.0517    4.0793
            39  O2a O    -0.6586    4.0862
            40  S4a S     0.0310    4.4862
            41  O1d O     0.6000    5.0586
            42  O1d O    -0.5379    5.0586
            43  O1d O     0.7276    4.0862 #-
BOND        46
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1 #Up
            10    6  11 1
            11    8  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 2
            16   12  17 1
            17   16  18 1
            18   16  19 1
            19   20  17 1 #Up
            20   18  21 1
            21   19  22 2
            22   20  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   23  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   26  31 1
            31   26  32 2
            32   27  33 1
            33   27  34 2
            34   28  35 1
            35   28  36 1 #Up
            36   29  37 1 #Up
            37   35  38 1 #Down
            38   36  39 1
            39   39  40 1
            40   40  41 2
            41   40  42 2
            42   40  43 1
            43    5   7 1
            44    9  12 1
            45   22  25 1
            46   29  35 1
///
ENTRY       C08568                      Compound
NAME        Vulgaxanthin-I
FORMULA     C14H17N3O7
MASS        339.1067
REMARK
DBLINKS     CAS: 904-62-1
            PubChem: 10761
            KNApSAcK: C00001607
            3DMET: B02229
            NIKKAJI: J410.719E
ATOM        24
            1   C2y C    -0.1759   -0.7621
            2   C1x C    -0.8966   -1.1724
            3   C2x C     0.5414   -1.1724
            4   C2b C    -0.1759    0.0690
            5   C1y C    -0.8966   -2.0035
            6   C2y C     0.5414   -2.0035
            7   C2b C    -0.8931    0.4862
            8   N1x N    -0.1759   -2.4207
            9   C6a C    -1.6138   -2.4207
            10  C6a C     1.2586   -2.4207
            11  N2b N    -0.8931    1.3172
            12  O6a O    -2.3345   -2.0035
            13  O6a O    -1.6138   -3.2483
            14  O6a O     1.2586   -3.2483
            15  O6a O     1.9793   -2.0035
            16  C1c C    -0.1793    1.7345
            17  C1b C    -0.1793    2.5552
            18  C6a C     0.5310    1.3207
            19  C1b C     0.5310    2.9655
            20  O6a O     0.5276    0.4966
            21  O6a O     1.2448    1.7379
            22  C5a C     0.5310    3.7897
            23  N1a N     1.2448    4.2000
            24  O5a O    -0.1862    4.2000
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 2
            24    6   8 1
///
ENTRY       C08569                      Compound
NAME        Vulgaxanthin-II
FORMULA     C14H16N2O8
MASS        340.0907
REMARK
DBLINKS     CAS: 1047-87-6
            PubChem: 10762
            KNApSAcK: C00001608
            3DMET: B02230
            NIKKAJI: J410.718G
ATOM        24
            1   C2y C    -0.1759   -0.7621
            2   C1x C    -0.8966   -1.1724
            3   C2x C     0.5414   -1.1724
            4   C2b C    -0.1759    0.0690
            5   C1y C    -0.8966   -2.0035
            6   C2y C     0.5414   -2.0035
            7   C2b C    -0.8931    0.4862
            8   N1x N    -0.1759   -2.4207
            9   C6a C    -1.6138   -2.4207
            10  C6a C     1.2586   -2.4207
            11  N2b N    -0.8931    1.3172
            12  O6a O    -2.3345   -2.0035
            13  O6a O    -1.6138   -3.2483
            14  O6a O     1.2586   -3.2483
            15  O6a O     1.9793   -2.0035
            16  C1c C    -0.1793    1.7345
            17  C1b C    -0.1793    2.5552
            18  C6a C     0.5310    1.3207
            19  C1b C     0.5310    2.9655
            20  O6a O     0.5276    0.4966
            21  O6a O     1.2448    1.7379
            22  C6a C     0.5310    3.7897
            23  O6a O     1.2448    4.2000
            24  O6a O    -0.1862    4.2000
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 2
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 2
            24    6   8 1
///
ENTRY       C08570                      Compound
NAME        Tuliposide B
FORMULA     C11H18O9
MASS        294.0951
DBLINKS     CAS: 19870-33-8
            PubChem: 10763
            KNApSAcK: C00001328
            NIKKAJI: J15.501B
ATOM        20
            1   C1y C    -0.5172    0.2897
            2   O2x O    -1.2172    0.6966
            3   C1y C    -0.5172   -0.5276
            4   O7a O     0.1931    0.6966
            5   C1y C    -1.9310    0.2897
            6   C1y C    -1.2172   -0.9414
            7   O1a O     0.1931   -0.9379
            8   C7a C     0.9172    0.2828
            9   C1y C    -1.9310   -0.5276
            10  C1b C    -2.6345    0.6966
            11  O1a O    -1.2138   -1.7586
            12  C2c C     1.6414    0.7000
            13  O6a O     0.9172   -0.5552
            14  O1a O    -2.6345   -0.9414
            15  O1a O    -3.3448    0.2897
            16  C1c C     2.3690    0.2828
            17  C2a C     1.6414    1.5379
            18  C1b C     3.0931    0.7000
            19  O1a O     2.3724   -0.5552
            20  O1a O     3.8207    0.2862
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   12  17 2
            17   16  18 1
            18   16  19 1 #Either
            19   18  20 1
            20    6   9 1
///
ENTRY       C08571                      Compound
NAME        gamma-Undecalactone;
            2(3H)-Furanone, 5-heptyldihydro-
FORMULA     C11H20O2
MASS        184.1463
DBLINKS     CAS: 104-67-6
            PubChem: 10764
            KNApSAcK: C00001329
            NIKKAJI: J1.182G
ATOM        13
            1   C1y C     1.0828   -0.0448
            2   O7x O     1.7586    0.4483
            3   C1x C     1.3448   -0.8379
            4   C1b C     0.4483    0.3379
            5   C7x C     2.4379   -0.0448
            6   C1x C     2.1759   -0.8379
            7   C1b C    -0.2759   -0.0793
            8   O6a O     3.2310    0.2103
            9   C1b C    -0.9966    0.3379
            10  C1b C    -1.7172   -0.0793
            11  C1b C    -2.4414    0.3379
            12  C1b C    -3.1621   -0.0793
            13  C1a C    -3.8862    0.3379
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13    5   6 1
///
ENTRY       C08572                      Compound
NAME        Uvaricin
FORMULA     C39H68O7
MASS        648.4965
DBLINKS     CAS: 82064-83-3
            PubChem: 10765
            KNApSAcK: C00001330
            NIKKAJI: J168.827H
ATOM        46
            1   C1y C    -1.3379   -0.0966
            2   C1y C    -0.9034   -0.1000
            3   O2x O    -1.6862    0.1552
            4   C1x C    -1.4724   -0.5103
            5   O2x O    -0.5552    0.1552
            6   C1x C    -0.7690   -0.5103
            7   C1y C    -2.0379   -0.0966
            8   C1x C    -1.9035   -0.5103
            9   C1y C    -0.2034   -0.1000
            10  C1x C    -0.3379   -0.5103
            11  C1c C    -2.4103    0.1172
            12  C1c C     0.1690    0.1138
            13  C1b C    -2.7828   -0.0966
            14  O7a O    -2.4103    0.5483
            15  C1b C     0.5448   -0.1000
            16  O1a O     0.1690    0.5448
            17  C1b C    -3.1586    0.1172
            18  C7a C    -2.7828    0.7655
            19  C1b C     0.9172    0.1138
            20  C1b C    -3.5310   -0.0966
            21  C1a C    -2.7828    1.1966
            22  O6a O    -3.1586    0.5483
            23  C1b C     1.2897   -0.1000
            24  C1b C    -3.9034    0.1172
            25  C1b C     1.6621    0.1138
            26  C1b C    -4.2759   -0.0966
            27  C1b C     2.0345   -0.1000
            28  C1b C    -4.6483    0.1172
            29  C1b C     2.4069    0.1138
            30  C1b C    -5.0241   -0.0966
            31  C1b C     2.7828   -0.1000
            32  C1b C    -5.3965    0.1172
            33  C1b C     3.1552    0.1138
            34  C1b C    -5.7690   -0.0966
            35  C1b C     3.5310   -0.1000
            36  C1a C    -6.1448    0.1172
            37  C1b C     3.9034    0.1138
            38  C1b C     4.2759   -0.1000
            39  C1b C     4.6483    0.1138
            40  C2y C     5.0207   -0.1000
            41  C7x C     5.1552   -0.5103
            42  C2x C     5.3724    0.1552
            43  O7x O     5.5862   -0.5103
            44  O6a O     4.9034   -0.8586
            45  C1y C     5.7207   -0.1000
            46  C1a C     6.1310    0.0310
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   12  16 1 #Down
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23   20  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42   41  43 1
            43   41  44 2
            44   42  45 1
            45   45  46 1 #Down
            46    7   8 1
            47    9  10 1
            48   43  45 1
///
ENTRY       C08573                      Compound
NAME        Abyssinone VI
FORMULA     C25H28O4
MASS        392.1988
REMARK
DBLINKS     CAS: 77263-12-8 321899-85-8
            PubChem: 10766
            ChEBI: 2369
            KNApSAcK: C00002371
            3DMET: B02231
            NIKKAJI: J759.768A
ATOM        29
            1   C8y C    39.8344  -23.8076
            2   C8y C    39.8344  -22.4098
            3   C8x C    38.6230  -24.5066
            4   C1b C    41.0459  -24.5066
            5   C8y C    38.6230  -21.7051
            6   O1a O    41.0459  -21.7051
            7   C8y C    37.4057  -23.8076
            8   C2b C    42.2516  -23.8076
            9   C8x C    37.4057  -22.4098
            10  C1b C    38.6230  -20.3072
            11  C2b C    36.1943  -24.5066
            12  C2c C    43.4689  -24.5066
            13  C2b C    39.8403  -19.6082
            14  C2b C    36.1943  -25.9102
            15  C1a C    44.6802  -23.8076
            16  C1a C    43.4689  -25.9044
            17  C2c C    39.8403  -18.2104
            18  C5a C    34.9827  -26.6149
            19  C1a C    41.0576  -17.5058
            20  C1a C    38.6289  -17.5058
            21  C8y C    33.7655  -25.9102
            22  O5a O    34.9827  -28.0126
            23  C8y C    32.5657  -26.6149
            24  C8x C    33.7714  -24.5123
            25  C8x C    31.3543  -25.9102
            26  C8x C    32.5657  -23.8133
            27  C8y C    31.3484  -24.5123
            28  O1a O    30.1370  -23.8133
            29  O1a O    32.5657  -28.0149
BOND        30
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 2
            14   12  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   21  23 1
            23   21  24 2
            24   23  25 2
            25   24  26 1
            26   25  27 1
            27   27  28 1
            28    7   9 2
            29   26  27 2
            30   23  29 1
///
ENTRY       C08574                      Compound
NAME        Apigeninidin
FORMULA     C15H11O4
MASS        255.0657
REMARK
DBLINKS     CAS: 1151-98-0
            PubChem: 10767
            KNApSAcK: C00006610
            3DMET: B02232
            NIKKAJI: J244.825D
ATOM        19
            1   C8y C    27.0404  -16.5840
            2   C8y C    27.0347  -17.9874
            3   O2x O    28.2574  -15.8853 #+
            4   C8x C    25.8294  -15.8795
            5   C8x C    28.2458  -18.6861
            6   C8y C    25.8294  -18.6802
            7   C8y C    29.4627  -16.5956
            8   C8y C    24.6183  -16.5840
            9   C8x C    29.4570  -17.9931
            10  C8x C    24.6183  -17.9874
            11  O1a O    25.8353  -20.0835
            12  C8y C    30.6797  -15.8969
            13  O1a O    23.4013  -15.8795
            14  C8x C    31.8851  -16.6073
            15  C8x C    30.6797  -14.4994
            16  C8x C    33.1020  -15.9086
            17  C8x C    31.8967  -13.8066
            18  C8y C    33.1078  -14.5111
            19  O1a O    34.3247  -13.8182
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    7   9 1
            20    8  10 1
            21   17  18 1
///
ENTRY       C08575                      Compound
NAME        Aurantinidin
FORMULA     C15H11O6
MASS        287.0556
REMARK
DBLINKS     CAS: 25041-66-1
            PubChem: 10768
            KNApSAcK: C00006613
            3DMET: B02233
            NIKKAJI: J1.087.291J
ATOM        21
            1   C8y C    -0.8931   -0.7448
            2   C8y C    -0.8897    0.0828
            3   C8y C    -1.6035   -1.1586
            4   C8x C    -0.1759   -1.1621
            5   O2x O    -0.1690    0.4966 #+
            6   C8x C    -1.6035    0.5000
            7   C8y C    -2.3241   -0.7448
            8   O1a O    -1.6035   -1.9862
            9   C8y C     0.5414   -0.7517
            10  C8y C     0.5448    0.0793
            11  C8y C    -2.3241    0.0828
            12  O1a O    -3.0379   -1.1586
            13  O1a O     1.2552   -1.1655
            14  C8y C     1.2655    0.4931
            15  O1a O    -3.0448    0.5000
            16  C8x C     1.9793    0.0690
            17  C8x C     1.2655    1.3172
            18  C8x C     2.7000    0.4828
            19  C8x C     1.9862    1.7276
            20  C8y C     2.7034    1.3138
            21  O1a O     3.4241    1.7207
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    7  11 1
            22    9  10 1
            23   19  20 1
///
ENTRY       C08576                      Compound
NAME        Aureusidin
FORMULA     C15H10O6
MASS        286.0477
REMARK
REACTION    R07224 R07225 R08011
ENZYME      1.21.3.6
DBLINKS     CAS: 38216-54-5
            PubChem: 10769
            ChEBI: 18149
            KNApSAcK: C00008027
            3DMET: B02234
            NIKKAJI: J37.389C
ATOM        21
            1   C8y C    -1.3759   -0.4448
            2   C8y C    -1.3828    0.3793
            3   C5x C    -0.5897   -0.6966
            4   C8y C    -2.0966   -0.8655
            5   O2x O    -0.6000    0.6414
            6   C8x C    -2.0966    0.7931
            7   C2y C    -0.1069   -0.0241
            8   O5x O    -0.3207   -1.4828
            9   C8x C    -2.8138   -0.4483
            10  O1a O    -2.0966   -1.6965
            11  C8y C    -2.8138    0.3793
            12  C2b C     0.6103   -0.4345
            13  O1a O    -3.5310    0.7931
            14  C8y C     1.3310   -0.0241
            15  C8x C     2.0448   -0.4414
            16  C8x C     1.3241    0.8034
            17  C8y C     2.7586   -0.0276
            18  C8x C     2.0448    1.2172
            19  C8y C     2.7586    0.8034
            20  O1a O     3.4759   -0.4414
            21  O1a O     3.4759    1.2172
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     4  10 1
            10    6  11 2
            11    7  12 2
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   14  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   19  21 1
            21    5   7 1
            22    9  11 1
            23   18  19 2
///
ENTRY       C08577                      Compound
NAME        Bracteatin
FORMULA     C15H10O7
MASS        302.0427
REMARK
REACTION    R08005 R08011
ENZYME      1.21.3.6
DBLINKS     CAS: 3260-50-2
            PubChem: 10770
            ChEBI: 3163
            KNApSAcK: C00008031
            3DMET: B02235
            NIKKAJI: J22.560F
ATOM        22
            1   C8y C    -1.4724    0.2931
            2   C8y C    -1.4759   -0.5345
            3   O2x O    -0.6828    0.5483
            4   C8x C    -2.1897    0.7103
            5   C5x C    -0.6931   -0.7931
            6   C8y C    -2.1897   -0.9483
            7   C2y C    -0.2000   -0.1241
            8   C8y C    -2.9035    0.2931
            9   O5x O    -0.4379   -1.5828
            10  C8x C    -2.9035   -0.5345
            11  O1a O    -2.1862   -1.7759
            12  C2b C     0.5207   -0.5414
            13  O1a O    -3.6241    0.7103
            14  C8y C     1.2379   -0.1241
            15  C8x C     1.9517   -0.5379
            16  C8x C     1.2345    0.7069
            17  C8y C     2.6655   -0.1241
            18  C8y C     1.9517    1.1207
            19  C8y C     2.6655    0.7069
            20  O1a O     3.3862   -0.5379
            21  O1a O     1.9517    1.9483
            22  O1a O     3.3862    1.1207
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22    5   7 1
            23    8  10 1
            24   18  19 1
///
ENTRY       C08578                      Compound
NAME        Butein
FORMULA     C15H12O5
MASS        272.0685
REMARK
REACTION    R07994 R07995
PATHWAY     ko00941  Flavonoid biosynthesis
ENZYME      5.5.1.6
DBLINKS     CAS: 21849-70-7
            PubChem: 10771
            KNApSAcK: C00006941
            3DMET: B02236
            NIKKAJI: J11.660B
ATOM        20
            1   C8y C    -1.1448   -0.7483
            2   C8y C    -1.8621   -1.1586
            3   C5a C    -0.4276   -1.1586
            4   C8x C    -1.1448    0.0828
            5   C8x C    -2.5828   -0.7483
            6   O1a O    -1.8621   -1.9897
            7   C2b C     0.2862   -0.7448
            8   O5a O    -0.4276   -1.9897
            9   C8x C    -1.8621    0.4966
            10  C8y C    -2.5828    0.0828
            11  C2b C     0.2862    0.0828
            12  O1a O    -3.3000    0.5000
            13  C8y C     1.0035    0.5000
            14  C8x C     1.7172    0.0828
            15  C8x C     1.0000    1.3276
            16  C8y C     2.4379    0.5000
            17  C8x C     1.7172    1.7414
            18  C8y C     2.4379    1.3276
            19  O1a O     3.1552    0.0828
            20  O1a O     3.1552    1.7414
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    7  11 2
            11   10  12 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   16  19 1
            19   18  20 1
            20    9  10 1
            21   17  18 1
///
ENTRY       C08579                      Compound
NAME        Antheraxanthin
FORMULA     C40H56O3
MASS        584.4229
REMARK
REACTION    R06946 R06947 R07178 R07179 R07199 R07200 R07321
PATHWAY     ko00906  Carotenoid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.10.99.3       1.14.13.90      5.3.99.8
DBLINKS     CAS: 640-03-9
            PubChem: 10772
            ChEBI: 27867
            LIPIDMAPS: LMPR01070262
            LipidBank: VCA1012
            KNApSAcK: C00003760
            3DMET: B02237
            NIKKAJI: J17.015A
ATOM        43
            1   C1z C    -4.5621   -0.1448
            2   C1z C    -4.5621   -0.7138
            3   O2x O    -4.0793   -0.4276
            4   C1z C    -5.0586    0.1379
            5   C2b C    -4.0793    0.1379
            6   C1x C    -5.0586   -1.0000
            7   C1a C    -4.0793   -1.0000
            8   C1x C    -5.5517   -0.1448
            9   C1a C    -5.3483    0.6310
            10  C1a C    -4.7793    0.6310
            11  C2b C    -3.5862   -0.1414
            12  C1y C    -5.5517   -0.7138
            13  C2c C    -3.0966    0.1414
            14  O1a O    -6.0379   -0.9966
            15  C2b C    -2.6034   -0.1414
            16  C1a C    -3.1000    0.7103
            17  C2b C    -2.1103    0.1414
            18  C2b C    -1.6207   -0.1345
            19  C2c C    -1.1310    0.1483
            20  C2b C    -0.6379   -0.1310
            21  C1a C    -1.1310    0.7172
            22  C2b C    -0.1483    0.1517
            23  C2b C     0.3414   -0.1276
            24  C2b C     0.8310    0.1552
            25  C2c C     1.3241   -0.1276
            26  C2b C     1.8138    0.1552
            27  C1a C     1.3207   -0.6931
            28  C2b C     2.3069   -0.1241
            29  C2b C     2.7966    0.1586
            30  C2c C     3.2931   -0.1207
            31  C2b C     3.7828    0.1621
            32  C1a C     3.2862   -0.6897
            33  C2b C     4.2724   -0.1172
            34  C2y C     4.7621    0.1655
            35  C1z C     5.2517   -0.1172
            36  C2y C     4.7655    0.7310
            37  C1x C     5.7448    0.1655
            38  C1a C     5.5345   -0.6103
            39  C1a C     4.9690   -0.6103
            40  C1x C     5.2517    1.0172
            41  C1a C     4.2724    1.0172
            42  C1y C     5.7448    0.7310
            43  O1a O     6.2379    1.0207
BOND        45
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 1 #Up
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36   35  37 1
            37   35  38 1
            38   35  39 1
            39   36  40 1
            40   36  41 1
            41   37  42 1
            42   42  43 1 #Up
            43    2   3 1 #Down
            44    8  12 1
            45   40  42 1
///
ENTRY       C08580                      Compound
NAME        Astaxanthin
FORMULA     C40H52O4
MASS        596.3866
REMARK
REACTION    R07572 R07573 R08102
PATHWAY     ko00906  Carotenoid biosynthesis
DBLINKS     CAS: 472-61-7
            PubChem: 10773
            LIPIDMAPS: LMPR01070263
            LipidBank: VCA0002
            KNApSAcK: C00000918
            PDB-CCD: AXT
            3DMET: B02238
            NIKKAJI: J11.883D
ATOM        44
            1   C2y C    -4.6690   -0.1241
            2   C1z C    -5.1552    0.1586
            3   C2y C    -4.6690   -0.6931
            4   C2b C    -4.1759    0.1552
            5   C1x C    -5.6517   -0.1241
            6   C1a C    -5.4483    0.6517
            7   C1a C    -4.8793    0.6517
            8   C5x C    -5.1552   -0.9793
            9   C1a C    -4.1759   -0.9793
            10  C2b C    -3.6862   -0.1276
            11  C1y C    -5.6517   -0.6931
            12  O5x O    -5.1552   -1.5483
            13  C2c C    -3.1966    0.1517
            14  O1a O    -6.1379   -0.9759
            15  C2b C    -2.7034   -0.1310
            16  C1a C    -3.1966    0.7207
            17  C2b C    -2.2172    0.1483
            18  C2b C    -1.7207   -0.1345
            19  C2c C    -1.2310    0.1448
            20  C2b C    -0.7379   -0.1379
            21  C1a C    -1.2276    0.7138
            22  C2b C    -0.2483    0.1414
            23  C2b C     0.2414   -0.1414
            24  C2b C     0.7310    0.1414
            25  C2c C     1.2241   -0.1414
            26  C2b C     1.7138    0.1379
            27  C1a C     1.2207   -0.7103
            28  C2b C     2.2069   -0.1448
            29  C2b C     2.7000    0.1345
            30  C2c C     3.1931   -0.1483
            31  C2b C     3.6828    0.1310
            32  C1a C     3.1862   -0.7207
            33  C2b C     4.1724   -0.1517
            34  C2y C     4.6621    0.1276
            35  C1z C     5.1517   -0.1552
            36  C2y C     4.6621    0.6966
            37  C1x C     5.6448    0.1276
            38  C1a C     5.4345   -0.6448
            39  C1a C     5.0034   -0.7034
            40  C5x C     5.1517    0.9793
            41  C1a C     4.1724    0.9828
            42  C1y C     5.6448    0.6931
            43  O5x O     5.1517    1.5483
            44  O1a O     6.1379    0.9862
BOND        45
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1 #Up
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36   35  37 1
            37   35  38 1
            38   35  39 1
            39   36  40 1
            40   36  41 1
            41   37  42 1
            42   40  43 2
            43   42  44 1 #Up
            44    8  11 1
            45   40  42 1
///
ENTRY       C08581                      Compound
NAME        Azafrin
FORMULA     C27H38O4
MASS        426.277
DBLINKS     CAS: 507-61-9
            PubChem: 10774
            KNApSAcK: C00003761
            3DMET: B02239
            NIKKAJI: J6.233B
ATOM        31
            1   C1z C    -3.6448   -0.1586
            2   C1z C    -4.3276    0.2379
            3   C1z C    -3.6448   -0.9483
            4   C2b C    -2.9690    0.2414
            5   O1a O    -3.6517    0.6310
            6   C1x C    -5.0138   -0.1586
            7   C1a C    -3.8483    1.2828
            8   C1a C    -4.8862    1.2828
            9   C1x C    -4.3276   -1.3414
            10  C1a C    -2.9690   -1.3414
            11  O1a O    -3.6517   -1.7379
            12  C2b C    -2.2862   -0.1483
            13  C1x C    -5.0138   -0.9483
            14  C2c C    -1.6035    0.2483
            15  C2b C    -0.9207   -0.1448
            16  C1a C    -1.6069    1.0345
            17  C2b C    -0.2414    0.2517
            18  C2b C     0.4414   -0.1414
            19  C2c C     1.1241    0.2552
            20  C2b C     1.8069   -0.1379
            21  C1a C     1.1207    1.0448
            22  C2b C     2.4897    0.2586
            23  C2b C     3.1690   -0.1345
            24  C2b C     3.8517    0.2621
            25  C2c C     4.5345   -0.1310
            26  C2b C     5.2172    0.2690
            27  C1a C     4.5345   -0.9172
            28  C2b C     5.9000   -0.1241
            29  C6a C     6.5793    0.2724
            30  O6a O     6.5759    1.0621
            31  O6a O     7.2621   -0.1207
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    3  11 1 #Down
            11    4  12 2
            12    6  13 1
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 1
            30   29  31 2
            31    9  13 1
///
ENTRY       C08582                      Compound
NAME        Bixin;
            Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate
FORMULA     C25H30O4
MASS        394.2144
REMARK
DBLINKS     CAS: 6983-79-5
            PubChem: 10775
            KNApSAcK: C00003762
            3DMET: B02240
            NIKKAJI: J9.821C
ATOM        29
            1   C2c C     3.9586    0.1828
            2   C2b C     3.9586   -0.5276
            3   C2b C     3.3448    0.5379
            4   C1a C     4.5759    0.5379
            5   C2b C     4.5759   -0.8793
            6   C2b C     2.7310    0.1828
            7   C7a C     4.5759   -1.5862
            8   C2b C     2.1172    0.5379
            9   O7a O     5.1897   -1.9379
            10  O6a O     3.9586   -1.9414
            11  C2c C     1.5035    0.1828
            12  C1a C     5.8000   -1.5828
            13  C2b C     0.8862    0.5379
            14  C1a C     1.5035   -0.5276
            15  C2b C     0.2793    0.1828
            16  C2b C    -0.3379    0.5379
            17  C2b C    -0.9517    0.1828
            18  C2c C    -1.5690    0.5379
            19  C2b C    -2.1793    0.1828
            20  C1a C    -1.5690    1.2483
            21  C2b C    -2.7966    0.5379
            22  C2b C    -3.4103    0.1828
            23  C2c C    -4.0276    0.5379
            24  C2b C    -4.6345    0.1828
            25  C1a C    -4.0276    1.2483
            26  C2b C    -5.2483    0.5379
            27  C6a C    -5.8655    0.1828
            28  O6a O    -5.8655   -0.5276
            29  O6a O    -6.4759    0.5379
BOND        28
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 2
            13   11  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   19  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 2
            26   26  27 1
            27   27  28 1
            28   27  29 2
///
ENTRY       C08583                      Compound
NAME        Canthaxanthin
FORMULA     C40H52O2
MASS        564.3967
REMARK
REACTION    R07563 R07568
PATHWAY     ko00906  Carotenoid biosynthesis
DBLINKS     CAS: 514-78-3
            PubChem: 10776
            LIPIDMAPS: LMPR01070264
            LipidBank: VCA0040
            KNApSAcK: C00000922
            3DMET: B02241
            NIKKAJI: J6.290A
ATOM        42
            1   C2y C     5.0690    0.1690
            2   C1z C     5.6035   -0.1379
            3   C2y C     5.0690    0.7828
            4   C2b C     4.5345   -0.1379
            5   C1x C     6.1379    0.1655
            6   C1a C     5.2897   -0.6724
            7   C1a C     5.9069   -0.6724
            8   C5x C     5.6035    1.0931
            9   C1a C     4.5345    1.0966
            10  C2b C     4.0000    0.1655
            11  C1x C     6.1379    0.7828
            12  O5x O     5.6069    1.7103
            13  C2c C     3.4690   -0.1414
            14  C2b C     2.9345    0.1621
            15  C1a C     3.4655   -0.7621
            16  C2b C     2.4035   -0.1448
            17  C2b C     1.8690    0.1586
            18  C2c C     1.3345   -0.1483
            19  C2b C     0.8000    0.1552
            20  C1a C     1.3310   -0.7655
            21  C2b C     0.2655   -0.1517
            22  C2b C    -0.2690    0.1517
            23  C2b C    -0.8000   -0.1552
            24  C2c C    -1.3345    0.1483
            25  C2b C    -1.8690   -0.1586
            26  C1a C    -1.3379    0.7655
            27  C2b C    -2.4000    0.1448
            28  C2b C    -2.9345   -0.1621
            29  C2c C    -3.4690    0.1414
            30  C2b C    -4.0034   -0.1655
            31  C1a C    -3.4724    0.7621
            32  C2b C    -4.5345    0.1414
            33  C2y C    -5.0655   -0.1690
            34  C1z C    -5.6000    0.1414
            35  C2y C    -5.0655   -0.7862
            36  C1x C    -6.1379   -0.1690
            37  C1a C    -5.9172    0.6759
            38  C1a C    -5.3000    0.6759
            39  C5x C    -5.6000   -1.0966
            40  C1a C    -4.5310   -1.0966
            41  C1x C    -6.1379   -0.7862
            42  O5x O    -5.6000   -1.7138
BOND        43
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41   39  42 2
            42    8  11 1
            43   39  41 1
///
ENTRY       C08584                      Compound
NAME        Capsanthin
FORMULA     C40H56O3
MASS        584.4229
REMARK
REACTION    R07321
PATHWAY     ko00906  Carotenoid biosynthesis
ENZYME      5.3.99.8
DBLINKS     CAS: 465-42-9
            PubChem: 10777
            ChEBI: 3375
            LIPIDMAPS: LMPR01070265
            LipidBank: VCA0045
            KNApSAcK: C00003763
            3DMET: B02242
            NIKKAJI: J5.891B
ATOM        43
            1   C1z C     4.7862    0.5552
            2   C1z C     5.3655    0.5552
            3   C1x C     4.6069    1.1069
            4   C5a C     4.6345   -0.0034
            5   C1a C     4.2069    0.5621
            6   C1x C     5.5448    1.1069
            7   C1a C     5.5138   -0.0034
            8   C1a C     5.9241    0.4069
            9   C1y C     5.0759    1.4483
            10  C2b C     4.1379   -0.2897
            11  O5a O     5.1345   -0.2931
            12  O1a O     5.0690    2.0276
            13  C2b C     3.6379   -0.0034
            14  C2c C     3.1379   -0.2862
            15  C2b C     2.6414    0.0000
            16  C1a C     3.1379   -0.8655
            17  C2b C     2.1414   -0.2828
            18  C2b C     1.6414    0.0034
            19  C2c C     1.1414   -0.2793
            20  C2b C     0.6414    0.0069
            21  C1a C     1.1379   -0.8586
            22  C2b C     0.1448   -0.2793
            23  C2b C    -0.3552    0.0103
            24  C2b C    -0.8552   -0.2759
            25  C2c C    -1.3552    0.0138
            26  C2b C    -1.8552   -0.2724
            27  C1a C    -1.3552    0.5897
            28  C2b C    -2.3552    0.0172
            29  C2b C    -2.8552   -0.2690
            30  C2c C    -3.3552    0.0172
            31  C2b C    -3.8517   -0.2655
            32  C1a C    -3.3517    0.5966
            33  C2b C    -4.3517    0.0207
            34  C2y C    -4.8483   -0.2621
            35  C1z C    -5.3483    0.0241
            36  C2y C    -4.8483   -0.8414
            37  C1x C    -5.8517   -0.2621
            38  C1a C    -5.0655    0.5276
            39  C1a C    -5.6448    0.5276
            40  C1x C    -5.3483   -1.1310
            41  C1a C    -4.3517   -1.1310
            42  C1y C    -5.8517   -0.8414
            43  O1a O    -6.3517   -1.1276
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    9  12 1 #Up
            12   10  13 2
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33   33  34 1
            34   34  35 1
            35   34  36 2
            36   35  37 1
            37   35  38 1
            38   35  39 1
            39   36  40 1
            40   36  41 1
            41   37  42 1
            42   42  43 1 #Up
            43    6   9 1
            44   40  42 1
///
ENTRY       C08585                      Compound
NAME        Capsorubin
FORMULA     C40H56O4
MASS        600.4179
REMARK
REACTION    R07320
PATHWAY     ko00906  Carotenoid biosynthesis
ENZYME      5.3.99.8
DBLINKS     CAS: 470-38-2
            PubChem: 10778
            ChEBI: 3378
            KNApSAcK: C00003764
            3DMET: B02243
            NIKKAJI: J5.936F
ATOM        44
            1   C1z C     4.9483    0.6931
            2   C1x C     4.7690    1.2414
            3   C1z C     5.5241    0.6931
            4   C5a C     4.7966    0.1276
            5   C1a C     4.3655    0.6931
            6   C1y C     5.2379    1.5828
            7   C1x C     5.7069    1.2414
            8   C1a C     5.6759    0.1345
            9   C1a C     6.1069    0.6966
            10  C2b C     4.2966   -0.1586
            11  O5a O     5.3000   -0.1586
            12  O1a O     5.2310    2.1655
            13  C2b C     3.7931    0.1276
            14  C2c C     3.2897   -0.1586
            15  C2b C     2.7897    0.1276
            16  C1a C     3.2862   -0.7414
            17  C2b C     2.2897   -0.1586
            18  C2b C     1.7862    0.1276
            19  C2c C     1.2862   -0.1586
            20  C2b C     0.7828    0.1276
            21  C1a C     1.2828   -0.7414
            22  C2b C     0.2793   -0.1586
            23  C2b C    -0.2241    0.1276
            24  C2b C    -0.7241   -0.1586
            25  C2c C    -1.2241    0.1276
            26  C2b C    -1.7276   -0.1586
            27  C1a C    -1.2276    0.7103
            28  C2b C    -2.2276    0.1276
            29  C2b C    -2.7310   -0.1586
            30  C2c C    -3.2345    0.1276
            31  C2b C    -3.7345   -0.1586
            32  C1a C    -3.2345    0.7103
            33  C2b C    -4.2379    0.1276
            34  C5a C    -4.7379   -0.1586
            35  C1z C    -5.0241   -0.6690
            36  O5a O    -5.2414    0.1276
            37  C1x C    -4.8552   -1.2241
            38  C1z C    -5.6069   -0.6586
            39  C1a C    -4.4448   -0.6655
            40  C1y C    -5.3276   -1.5621
            41  C1x C    -5.7931   -1.2103
            42  C1a C    -6.1690   -0.5069
            43  C1a C    -5.7586   -0.0966
            44  O1a O    -5.3310   -2.1414
BOND        45
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 1 #Up
            12   10  13 2
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33   33  34 1
            34   35  34 1 #Down
            35   34  36 2
            36   35  37 1
            37   35  38 1
            38   35  39 1 #Up
            39   37  40 1
            40   38  41 1
            41   38  42 1
            42   38  43 1
            43   40  44 1 #Up
            44    6   7 1
            45   40  41 1
///
ENTRY       C08586                      Compound
NAME        delta-Carotene
FORMULA     C40H56
MASS        536.4382
REMARK
REACTION    R06961 R06962 R06963 R07840
PATHWAY     ko00906  Carotenoid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.99.30
DBLINKS     CAS: 472-92-4
            PubChem: 10779
            ChEBI: 27705
            LIPIDMAPS: LMPR01070266
            LipidBank: VCA1043
            KNApSAcK: C00003766
            3DMET: B02244
            NIKKAJI: J11.881H
ATOM        40
            1   C1y C    -4.5448   -0.0379
            2   C1z C    -5.0000    0.2276
            3   C2y C    -4.5448   -0.5655
            4   C2b C    -4.0897    0.2276
            5   C1x C    -5.4586   -0.0379
            6   C1a C    -5.2690    0.6828
            7   C1a C    -4.7448    0.6828
            8   C2x C    -5.0000   -0.8276
            9   C1a C    -4.0931   -0.8276
            10  C2b C    -3.6379   -0.0379
            11  C1x C    -5.4586   -0.5655
            12  C2c C    -3.1828    0.2241
            13  C2b C    -2.7276   -0.0414
            14  C1a C    -3.1828    0.7517
            15  C2b C    -2.2724    0.2207
            16  C2b C    -1.8172   -0.0448
            17  C2c C    -1.3621    0.2172
            18  C2b C    -0.9069   -0.0448
            19  C1a C    -1.3621    0.7448
            20  C2b C    -0.4517    0.2172
            21  C2b C     0.0000   -0.0483
            22  C2b C     0.4552    0.2138
            23  C2c C     0.9103   -0.0517
            24  C2b C     1.3655    0.2103
            25  C1a C     0.9069   -0.5759
            26  C2b C     1.8207   -0.0552
            27  C2b C     2.2759    0.2069
            28  C2c C     2.7276   -0.0552
            29  C2b C     3.1828    0.2069
            30  C1a C     2.7276   -0.5828
            31  C2b C     3.6379   -0.0586
            32  C2b C     4.0897    0.2034
            33  C2c C     4.5448   -0.0621
            34  C1b C     5.0000    0.2000
            35  C1a C     4.5448   -0.5897
            36  C1b C     5.4552   -0.0655
            37  C2b C     5.9103    0.1966
            38  C2c C     6.3655   -0.0655
            39  C1a C     6.8172    0.1966
            40  C1a C     6.3655   -0.5931
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
            30   29  31 2
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   38  40 1
            40    8  11 1
///
ENTRY       C08587                      Compound
NAME        beta-Carotene 5,6-epoxide
FORMULA     C40H56O
MASS        552.4331
REMARK
DBLINKS     CAS: 1923-89-3
            PubChem: 10780
            ChEBI: 27793
            LIPIDMAPS: LMPR01070267
            LipidBank: VCA1172
            KNApSAcK: C00003767
            3DMET: B05267
            NIKKAJI: J146.766B
ATOM        41
            1   C1z C    -4.9621   -0.1414
            2   C1z C    -4.9621   -0.7621
            3   O2x O    -4.4276   -0.4483
            4   C1z C    -5.4966    0.1655
            5   C2b C    -4.4310    0.1655
            6   C1x C    -5.4966   -1.0724
            7   C1a C    -4.4310   -1.0724
            8   C1x C    -6.0345   -0.1414
            9   C1a C    -5.1966    0.7034
            10  C1a C    -5.6621    0.7655
            11  C2b C    -3.9000   -0.1414
            12  C1x C    -6.0345   -0.7586
            13  C2c C    -3.3655    0.1655
            14  C2b C    -2.8310   -0.1414
            15  C1a C    -3.3655    0.7828
            16  C2b C    -2.3000    0.1655
            17  C2b C    -1.7655   -0.1414
            18  C2c C    -1.2310    0.1655
            19  C2b C    -0.6966   -0.1414
            20  C1a C    -1.2310    0.7828
            21  C2b C    -0.1655    0.1655
            22  C2b C     0.3690   -0.1414
            23  C2b C     0.9034    0.1655
            24  C2c C     1.4379   -0.1414
            25  C2b C     1.9724    0.1655
            26  C1a C     1.4379   -0.7586
            27  C2b C     2.5035   -0.1414
            28  C2b C     3.0379    0.1655
            29  C2c C     3.5724   -0.1414
            30  C2b C     4.1034    0.1655
            31  C1a C     3.5724   -0.7586
            32  C2b C     4.6379   -0.1414
            33  C2y C     5.1724    0.1655
            34  C1z C     5.7069   -0.1414
            35  C2y C     5.1724    0.7828
            36  C1x C     6.2414    0.1621
            37  C1a C     6.0103   -0.6759
            38  C1a C     5.5448   -0.7379
            39  C1x C     5.7069    1.0897
            40  C1a C     4.6379    1.0931
            41  C1x C     6.2414    0.7793
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41    2   3 1
            42    8  12 1
            43   39  41 1
///
ENTRY       C08588                      Compound
NAME        Crocetin
FORMULA     C20H24O4
MASS        328.1675
REMARK
DBLINKS     CAS: 27876-94-4
            PubChem: 10781
            ChEBI: 3918
            KNApSAcK: C00003768
            3DMET: B02245
            NIKKAJI: J17.159J
ATOM        24
            1   C2b C     3.9172    0.2069
            2   C2c C     4.6310   -0.2069
            3   C2b C     3.2069   -0.2069
            4   C6a C     5.3448    0.2069
            5   C1a C     4.6310   -1.0310
            6   C2b C     2.4931    0.2069
            7   O6a O     5.3448    1.0310
            8   O6a O     6.0552   -0.2069
            9   C2c C     1.7828   -0.2069
            10  C2b C     1.0690    0.2069
            11  C1a C     1.7828   -1.0310
            12  C2b C     0.3552   -0.2069
            13  C2b C    -0.3552    0.2069
            14  C2b C    -1.0690   -0.2069
            15  C2c C    -1.7828    0.2069
            16  C2b C    -2.4931   -0.2069
            17  C1a C    -1.7828    1.0310
            18  C2b C    -3.2069    0.2069
            19  C2b C    -3.9172   -0.2069
            20  C2c C    -4.6310    0.2069
            21  C6a C    -5.3448   -0.2069
            22  C1a C    -4.6310    1.0310
            23  O6a O    -5.3448   -1.0310
            24  O6a O    -6.0552    0.2069
BOND        23
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 2
            10    9  11 1
            11   10  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   15  17 1
            17   16  18 2
            18   18  19 1
            19   19  20 2
            20   20  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
///
ENTRY       C08589                      Compound
NAME        Crocin
FORMULA     C44H64O24
MASS        976.3788
COMMENT     Crocin: major constituent of Saffron [DR:D01030]
DBLINKS     CAS: 42553-65-1
            PubChem: 10782
            KNApSAcK: C00003769
            3DMET: B02246
            NIKKAJI: J16.015F
ATOM        68
            1   C1y C    44.7777  -14.7541
            2   O2x O    43.5800  -15.4703
            3   C1b C    45.9989  -15.4468
            4   C1y C    44.7658  -13.3565
            5   C1y C    42.3585  -14.7776
            6   O2a O    47.0556  -14.5307
            7   C1y C    43.5681  -12.6638
            8   O1a O    45.9754  -12.6519
            9   C1y C    42.3469  -13.3800
            10  O7a O    41.1608  -15.4822
            11  C1y C    48.2537  -13.6745
            12  O1a O    43.5565  -11.2662
            13  O1a O    41.1373  -12.6873
            14  C7a C    41.1727  -16.8795
            15  O2x O    49.4865  -14.3672
            16  C1y C    48.2418  -12.2773
            17  C2c C    39.9746  -17.5840
            18  O6a O    42.3939  -17.5840
            19  C1y C    50.6845  -13.6510
            20  C1y C    49.4630  -11.5727
            21  O1a O    47.0441  -11.5843
            22  C2b C    38.7534  -16.8795
            23  C1a C    39.9631  -18.9813
            24  C1y C    50.6726  -12.2653
            25  C1b C    51.8938  -14.3440
            26  O1a O    49.4514  -10.1751
            27  C2b C    37.5322  -17.5840
            28  O1a O    51.8822  -11.5492
            29  O1a O    52.9624  -13.4280
            30  C2b C    36.3226  -16.8795
            31  C2c C    35.1133  -17.5840
            32  C2b C    33.8802  -16.8795
            33  C1a C    35.1714  -18.9813
            34  C2b C    32.6706  -17.5840
            35  C2b C    31.4729  -16.8795
            36  C2b C    30.2517  -17.5840
            37  C2c C    29.0421  -16.8795
            38  C2b C    27.8209  -17.5840
            39  C1a C    29.0421  -15.4703
            40  C2b C    26.6113  -16.8795
            41  C2b C    25.3901  -17.5840
            42  C2c C    24.1688  -16.8795
            43  C7a C    22.9592  -17.5840
            44  C1a C    24.1688  -15.4703
            45  O7a O    22.9592  -18.9813
            46  O6a O    21.7496  -16.8795
            47  C1y C    21.7615  -19.6859
            48  O2x O    20.5400  -18.9813
            49  C1y C    21.7615  -21.0835
            50  C1y C    19.3423  -19.6859
            51  C1y C    20.5400  -21.7881
            52  O1a O    22.9592  -21.7881
            53  C1b C    18.1327  -18.9813
            54  C1y C    19.3423  -21.0835
            55  O1a O    20.5400  -23.1854
            56  O2a O    17.0644  -19.8974
            57  O1a O    18.1327  -21.7881
            58  C1y C    15.8547  -20.7420
            59  O2x O    14.6335  -20.0374
            60  C1y C    15.8547  -22.1392
            61  C1y C    13.4355  -20.7420
            62  C1y C    14.6335  -22.8322
            63  O1a O    17.0524  -22.8322
            64  C1y C    13.4355  -22.1392
            65  C1b C    12.2143  -20.0374
            66  O1a O    14.6335  -24.2414
            67  O1a O    12.2143  -22.8322
            68  O1a O    11.1576  -20.9534
BOND        71
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 2
            22   17  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1 #Up
            26   22  27 1
            27   24  28 1 #Down
            28   25  29 1
            29   27  30 2
            30   30  31 1
            31   31  32 2
            32   31  33 1
            33   32  34 1
            34   34  35 2
            35   35  36 1
            36   36  37 2
            37   37  38 1
            38   37  39 1
            39   38  40 2
            40   40  41 1
            41   41  42 2
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   43  46 2
            46   47  45 1 #Up
            47   47  48 1
            48   47  49 1
            49   48  50 1
            50   49  51 1
            51   49  52 1 #Down
            52   50  53 1 #Up
            53   50  54 1
            54   51  55 1 #Up
            55   53  56 1
            56   54  57 1 #Down
            57   58  56 1 #Up
            58   58  59 1
            59   58  60 1
            60   59  61 1
            61   60  62 1
            62   60  63 1 #Down
            63   61  64 1
            64   61  65 1 #Up
            65   62  66 1 #Up
            66   64  67 1 #Down
            67   65  68 1
            68    7   9 1
            69   20  24 1
            70   51  54 1
            71   62  64 1
///
ENTRY       C08590                      Compound
NAME        Zeinoxanthin;
            3-Hydroxy-alpha-carotene;
            (3R,6'R)-beta,epsilon-Caroten-3-ol
FORMULA     C40H56O
MASS        552.4331
REMARK
REACTION    R07530 R07531
PATHWAY     ko00906  Carotenoid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-
DBLINKS     CAS: 24480-38-4
            PubChem: 10783
            ChEBI: 10223
            LIPIDMAPS: LMPR01070268
            LipidBank: VCA1158
            KNApSAcK: C00003770
            3DMET: B02247
            NIKKAJI: J16.690A
ATOM        41
            1   C2y C    -4.7000   -0.1103
            2   C1z C    -5.2103    0.1862
            3   C2y C    -4.7000   -0.7000
            4   C2b C    -4.1897    0.1828
            5   C1x C    -5.7207   -0.1103
            6   C1a C    -4.9207    0.7000
            7   C1a C    -5.5103    0.7000
            8   C1x C    -5.2103   -0.9966
            9   C1a C    -4.1897   -0.9966
            10  C2b C    -3.6793   -0.1103
            11  C1y C    -5.7207   -0.7000
            12  C2c C    -3.1655    0.1793
            13  O1a O    -6.2379   -0.9966
            14  C2b C    -2.6552   -0.1138
            15  C1a C    -3.1690    0.7724
            16  C2b C    -2.1448    0.1759
            17  C2b C    -1.6345   -0.1172
            18  C2c C    -1.1241    0.1724
            19  C2b C    -0.6103   -0.1207
            20  C1a C    -1.1276    0.7655
            21  C2b C    -0.1000    0.1724
            22  C2b C     0.4103   -0.1241
            23  C2b C     0.9241    0.1690
            24  C2c C     1.4345   -0.1276
            25  C2b C     1.9483    0.1655
            26  C1a C     1.4310   -0.7172
            27  C2b C     2.4552   -0.1310
            28  C2b C     2.9690    0.1621
            29  C2c C     3.4793   -0.1310
            30  C2b C     3.9897    0.1586
            31  C1a C     3.4759   -0.7241
            32  C2b C     4.5034   -0.1345
            33  C1y C     5.0138    0.1621
            34  C1z C     5.5241   -0.1310
            35  C2y C     5.0138    0.7517
            36  C1x C     6.0379    0.1621
            37  C1a C     5.8172   -0.6448
            38  C1a C     5.2241   -0.6448
            39  C2x C     5.5276    1.0483
            40  C1a C     4.5000    1.0517
            41  C1x C     6.0379    0.7517
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   11  13 1 #Up
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 2
            39   35  40 1
            40   36  41 1
            41    8  11 1
            42   39  41 1
///
ENTRY       C08591                      Compound
NAME        beta-Cryptoxanthin
FORMULA     C40H56O
MASS        552.4331
REMARK
REACTION    R07558 R07559 R07564 R07565 R07578
PATHWAY     ko00906  Carotenoid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 472-70-8
            PubChem: 10784
            ChEBI: 10362
            LIPIDMAPS: LMPR01070269
            LipidBank: VCA1013
            KNApSAcK: C00000920
            3DMET: B02248
            NIKKAJI: J5.952H
ATOM        41
            1   C2y C    -4.7034   -0.1069
            2   C1z C    -5.2138    0.1897
            3   C2y C    -4.7034   -0.6966
            4   C2b C    -4.1931    0.1862
            5   C1x C    -5.7276   -0.1069
            6   C1a C    -4.9241    0.7034
            7   C1a C    -5.5138    0.7034
            8   C1x C    -5.2138   -0.9966
            9   C1a C    -4.1897   -0.9966
            10  C2b C    -3.6828   -0.1103
            11  C1y C    -5.7276   -0.6966
            12  C2c C    -3.1724    0.1828
            13  O1a O    -6.2414   -0.9931
            14  C2b C    -2.6586   -0.1103
            15  C1a C    -3.1690    0.7759
            16  C2b C    -2.1483    0.1793
            17  C2b C    -1.6379   -0.1138
            18  C2c C    -1.1276    0.1759
            19  C2b C    -0.6138   -0.1172
            20  C1a C    -1.1241    0.7690
            21  C2b C    -0.1034    0.1724
            22  C2b C     0.4069   -0.1207
            23  C2b C     0.9207    0.1690
            24  C2c C     1.4310   -0.1241
            25  C2b C     1.9414    0.1690
            26  C1a C     1.4310   -0.7172
            27  C2b C     2.4517   -0.1276
            28  C2b C     2.9621    0.1655
            29  C2c C     3.4759   -0.1310
            30  C2b C     3.9862    0.1621
            31  C1a C     3.4724   -0.7207
            32  C2b C     4.5000   -0.1345
            33  C2y C     5.0103    0.1586
            34  C1z C     5.5207   -0.1345
            35  C2y C     5.0103    0.7483
            36  C1x C     6.0345    0.1586
            37  C1a C     5.3655   -0.7069
            38  C1a C     5.8138   -0.6483
            39  C1x C     5.5241    1.0448
            40  C1a C     4.4966    1.0483
            41  C1x C     6.0345    0.7483
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   11  13 1 #Up
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41    8  11 1
            42   39  41 1
///
ENTRY       C08592                      Compound
NAME        Echinenone
FORMULA     C40H54O
MASS        550.4175
REMARK
REACTION    R05345 R07561 R07562 R07563
PATHWAY     ko00906  Carotenoid biosynthesis
DBLINKS     CAS: 432-68-8
            PubChem: 10785
            KNApSAcK: C00000925
            3DMET: B01110
            NIKKAJI: J11.386G
ATOM        41
            1   C2y C    -4.9310   -0.1000
            2   C1z C    -5.4621    0.2103
            3   C2y C    -4.9310   -0.7172
            4   C2b C    -4.3966    0.2103
            5   C1x C    -6.0000   -0.1000
            6   C1a C    -5.7793    0.7483
            7   C1a C    -5.1621    0.7483
            8   C5x C    -5.4621   -1.0241
            9   C1a C    -4.3931   -1.0241
            10  C2b C    -3.8690   -0.1034
            11  C1x C    -6.0000   -0.7172
            12  O5x O    -5.4621   -1.6414
            13  C2c C    -3.3345    0.2069
            14  C2b C    -2.8000   -0.1034
            15  C1a C    -3.3310    0.8241
            16  C2b C    -2.2655    0.2034
            17  C2b C    -1.7310   -0.1069
            18  C2c C    -1.1966    0.2000
            19  C2b C    -0.6621   -0.1103
            20  C1a C    -1.1966    0.8172
            21  C2b C    -0.1310    0.1966
            22  C2b C     0.4034   -0.1138
            23  C2b C     0.9379    0.1931
            24  C2c C     1.4690   -0.1172
            25  C2b C     2.0035    0.1897
            26  C1a C     1.4690   -0.7345
            27  C2b C     2.5379   -0.1207
            28  C2b C     3.0724    0.1862
            29  C2c C     3.6069   -0.1241
            30  C2b C     4.1379    0.1828
            31  C1a C     3.6069   -0.7414
            32  C2b C     4.6724   -0.1276
            33  C2y C     5.2069    0.1793
            34  C1z C     5.7414   -0.1310
            35  C2y C     5.2069    0.7966
            36  C1x C     6.2759    0.1793
            37  C1a C     6.0448   -0.6621
            38  C1a C     5.4276   -0.6621
            39  C1x C     5.7414    1.1035
            40  C1a C     4.6724    1.1069
            41  C1x C     6.2759    0.7966
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41    8  11 1
            42   39  41 1
///
ENTRY       C08593                      Compound
NAME        Eschscholtzxanthin
FORMULA     C40H54O2
MASS        566.4124
REMARK
DBLINKS     CAS: 472-73-1
            PubChem: 10786
            LIPIDMAPS: LMPR01070270
            LipidBank: VCA0021
            KNApSAcK: C00003771
            3DMET: B02249
            NIKKAJI: J277.884J
ATOM        42
            1   C2y C     4.6621    0.1276
            2   C1z C     4.6621    0.6931
            3   C2y C     5.1552   -0.1552
            4   C2b C     4.1724   -0.1517
            5   C1x C     5.1552    0.9793
            6   C1a C     4.1690    0.9828
            7   C1a C     4.6586    1.2655
            8   C2x C     5.6448    0.1276
            9   C1a C     5.1517   -0.7241
            10  C2b C     3.6828    0.1310
            11  C1y C     5.6483    0.6931
            12  C2c C     3.1931   -0.1483
            13  O1a O     6.1379    0.9828
            14  C2b C     2.7000    0.1345
            15  C1a C     3.1897   -0.7172
            16  C2b C     2.2103   -0.1483
            17  C2b C     1.7172    0.1345
            18  C2c C     1.2276   -0.1448
            19  C2b C     0.7345    0.1379
            20  C1a C     1.2241   -0.7138
            21  C2b C     0.2448   -0.1414
            22  C2b C    -0.2448    0.1414
            23  C2b C    -0.7345   -0.1379
            24  C2c C    -1.2276    0.1448
            25  C2b C    -1.7172   -0.1345
            26  C1a C    -1.2276    0.7138
            27  C2b C    -2.2103    0.1483
            28  C2b C    -2.7000   -0.1345
            29  C2c C    -3.1931    0.1483
            30  C2b C    -3.6828   -0.1310
            31  C1a C    -3.1931    0.7172
            32  C2b C    -4.1724    0.1517
            33  C2y C    -4.6586   -0.1276
            34  C1z C    -4.6586   -0.6966
            35  C2y C    -5.1517    0.1552
            36  C1x C    -5.1517   -0.9828
            37  C1a C    -4.1724   -0.9828
            38  C1a C    -4.6655   -1.2655
            39  C2x C    -5.6448   -0.1276
            40  C1a C    -5.1552    0.7241
            41  C1y C    -5.6448   -0.6966
            42  O1a O    -6.1379   -0.9793
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11   10  12 2
            12   11  13 1 #Down
            13   12  14 1
            14   12  15 1
            15   14  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   19  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   24  26 1
            26   25  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   29  31 1
            31   30  32 1
            32   32  33 2
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 2
            39   35  40 1
            40   36  41 1
            41   41  42 1 #Down
            42    8  11 1
            43   39  41 1
///
ENTRY       C08594                      Compound
NAME        Flavoxanthin
FORMULA     C40H56O3
MASS        584.4229
REMARK
DBLINKS     CAS: 512-29-8
            PubChem: 10787
            LIPIDMAPS: LMPR01070271
            KNApSAcK: C00003772
            3DMET: B02250
            NIKKAJI: J161.433I
ATOM        43
            1   C1z C    -4.5586   -0.6759
            2   C2y C    -4.5586   -0.1069
            3   O2x O    -3.8655   -0.6034
            4   C1x C    -5.0483   -0.9621
            5   C1a C    -4.5621   -1.2448
            6   C2x C    -4.0690    0.1724
            7   C1z C    -5.0483    0.1759
            8   C1y C    -3.5793   -0.1103
            9   C1y C    -5.5414   -0.6759
            10  C1x C    -5.5414   -0.1069
            11  C1a C    -5.3379    0.6690
            12  C1a C    -4.7690    0.6690
            13  C2c C    -3.0862    0.1690
            14  O1a O    -6.0345   -0.9586
            15  C2b C    -2.5966   -0.1138
            16  C1a C    -3.0862    0.7379
            17  C2b C    -2.1069    0.1690
            18  C2b C    -1.6138   -0.1172
            19  C2c C    -1.1241    0.1655
            20  C2b C    -0.6310   -0.1207
            21  C1a C    -1.1207    0.7345
            22  C2b C    -0.1414    0.1621
            23  C2b C     0.3483   -0.1241
            24  C2b C     0.8414    0.1586
            25  C2c C     1.3310   -0.1276
            26  C2b C     1.8207    0.1552
            27  C1a C     1.3310   -0.6931
            28  C2b C     2.3138   -0.1276
            29  C2b C     2.8034    0.1517
            30  C2c C     3.2966   -0.1310
            31  C2b C     3.7862    0.1517
            32  C1a C     3.2931   -0.7000
            33  C2b C     4.2759   -0.1345
            34  C1y C     4.7690    0.1517
            35  C1z C     5.2586   -0.1310
            36  C2y C     4.7690    0.7207
            37  C1x C     5.7517    0.1517
            38  C1a C     5.5414   -0.6207
            39  C1a C     4.9724   -0.6207
            40  C2x C     5.2586    1.0035
            41  C1a C     4.2724    1.0069
            42  C1y C     5.7517    0.7207
            43  O1a O     6.2414    1.0103
BOND        45
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     8   3 1 #Down
            8     4   9 1
            9     7  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1 #Up
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33   34  33 1 #Up
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1
            38   35  39 1
            39   36  40 2
            40   36  41 1
            41   37  42 1
            42   42  43 1 #Down
            43    6   8 1
            44    9  10 1
            45   40  42 1
///
ENTRY       C08595                      Compound
NAME        Capensinidin
FORMULA     C18H17O7
MASS        345.0974
DBLINKS     CAS: 19077-85-1
            PubChem: 10788
            3DMET: B02251
            NIKKAJI: J2.682.783C
ATOM        25
            1   C8y C    -1.3552   -0.9345
            2   C8y C    -1.3517   -0.1069
            3   C8y C    -2.0690   -1.3517
            4   C8x C    -0.6379   -1.3552
            5   O2x O    -0.6310    0.3034 #+
            6   C8x C    -2.0690    0.3069
            7   C8x C    -2.7862   -0.9345
            8   O2a O    -2.0655   -2.1828
            9   C8y C     0.0828   -0.9414
            10  C8y C     0.0862   -0.1138
            11  C8y C    -2.7862   -0.1069
            12  C1a C    -2.7793   -2.5966
            13  O1a O     0.7966   -1.3621
            14  C8y C     0.8069    0.2966
            15  O1a O    -3.5034    0.3069
            16  C8x C     1.5207   -0.1207
            17  C8x C     0.8069    1.1241
            18  C8y C     2.2414    0.2897
            19  C8y C     1.5276    1.5379
            20  C8y C     2.2448    1.1172
            21  O2a O     2.9517   -0.1276
            22  O2a O     1.5310    2.3655
            23  O1a O     2.9586    1.5310
            24  C1a C     3.6724    0.2828
            25  C1a C     0.8138    2.7828
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   14  16 2
            16   14  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25    7  11 1
            26    9  10 1
            27   19  20 1
///
ENTRY       C08596                      Compound
NAME        Fucoxanthin
FORMULA     C42H58O6
MASS        658.4233
REMARK
DBLINKS     CAS: 3351-86-8
            PubChem: 10789
            ChEBI: 5186
            LIPIDMAPS: LMPR01070272
            LipidBank: VCA0003
            KNApSAcK: C00003773
            3DMET: B05268
            NIKKAJI: J221.693K
ATOM        48
            1   C1z C    -4.6414   -0.3483
            2   C1z C    -4.6414   -0.8759
            3   O2x O    -4.1931   -0.6103
            4   C1z C    -5.1000   -0.0828
            5   C1b C    -4.1931   -0.0828
            6   C1x C    -5.1000   -1.1379
            7   C1a C    -4.1931   -1.1379
            8   C1x C    -5.5655   -0.3483
            9   C1a C    -5.3690    0.3724
            10  C1a C    -4.8414    0.3724
            11  C5a C    -3.7345   -0.3448
            12  C1y C    -5.5655   -0.8759
            13  C2c C    -3.2828   -0.0793
            14  O5a O    -3.7414   -0.8690
            15  O1a O    -6.0000   -1.1345
            16  C2b C    -2.8276   -0.3414
            17  C1a C    -3.2897    0.4483
            18  C2b C    -2.3724   -0.0759
            19  C2b C    -1.9172   -0.3379
            20  C2c C    -1.4621   -0.0724
            21  C2b C    -1.0069   -0.3345
            22  C1a C    -1.4655    0.4517
            23  C2b C    -0.5517   -0.0724
            24  C2b C    -0.0966   -0.3345
            25  C2b C     0.3552   -0.0690
            26  C2c C     0.8103   -0.3310
            27  C2b C     1.2621   -0.0655
            28  C1a C     0.8069   -0.8586
            29  C2b C     1.7207   -0.3276
            30  C2b C     2.1724   -0.0586
            31  C2c C     2.6276   -0.3241
            32  C2b C     3.0862   -0.0586
            33  C1a C     2.6241   -0.8517
            34  C0  C     3.5379    0.2069
            35  C2y C     3.9897    0.4724
            36  C1z C     4.4448    0.2103
            37  C1z C     3.9897    1.0000
            38  C1x C     4.9034    0.4724
            39  C1a C     4.7069   -0.2448
            40  C1a C     4.1793   -0.2448
            41  C1x C     4.4448    1.2621
            42  C1a C     3.8517    1.5103
            43  O1a O     3.4793    1.1379
            44  C1y C     4.9034    1.0000
            45  O7a O     5.3621    1.2655
            46  C7a C     5.8138    1.0035
            47  C1a C     6.2655    1.2655
            48  O6a O     5.8069    0.4759
BOND        50
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1 #Up
            15   13  16 2
            16   13  17 1
            17   16  18 1
            18   18  19 2
            19   19  20 1
            20   20  21 2
            21   20  22 1
            22   21  23 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   26  28 1
            28   27  29 2
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   31  33 1
            33   32  34 2
            34   34  35 2
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   37  41 1
            41   37  42 1 #Up
            42   37  43 1 #Down
            43   38  44 1
            44   44  45 1 #Up
            45   45  46 1
            46   46  47 1
            47   46  48 2
            48    2   3 1 #Down
            49    8  12 1
            50   41  44 1
///
ENTRY       C08597                      Compound
NAME        Helenien;
            Xantofyl palmitate
FORMULA     C72H116O4
MASS        1044.8874
REMARK      Same as: D01031
DBLINKS     CAS: 547-17-1
            PubChem: 10790
            KNApSAcK: C00003774
            3DMET: B02252
            NIKKAJI: J2.067B
ATOM        76
            1   C1y C    43.2288  -17.0994
            2   C1z C    44.4414  -17.8067
            3   C2y C    43.2288  -15.7030
            4   C2b C    42.0072  -17.8251
            5   C1x C    45.6447  -17.1085
            6   C1a C    45.1303  -19.0193
            7   C1a C    43.7248  -19.0193
            8   C2x C    44.4414  -15.0051
            9   C1a C    42.0072  -15.0051
            10  C2b C    40.8039  -17.1085
            11  C1y C    45.6540  -15.7030
            12  C2c C    39.5913  -17.8067
            13  O7a O    46.8573  -14.9958
            14  C2b C    38.3790  -17.0994
            15  C1a C    39.5913  -19.2028
            16  C7a C    46.8389  -13.5996
            17  C2b C    37.1664  -17.7973
            18  C1b C    45.6356  -12.9014
            19  O6a O    48.0515  -12.8921
            20  C2b C    35.9631  -17.0994
            21  C1b C    44.4140  -13.5996
            22  C2c C    34.7412  -17.7973
            23  C1b C    43.2104  -12.9014
            24  C2b C    33.5379  -17.0994
            25  C1a C    34.7322  -19.2028
            26  C1b C    41.9981  -13.6180
            27  C2b C    32.3254  -17.7790
            28  C1b C    40.7855  -12.9198
            29  C2b C    31.1037  -17.0810
            30  C1b C    39.5729  -13.6180
            31  C2b C    29.8911  -17.7790
            32  C1b C    38.3606  -12.9198
            33  C2c C    28.6878  -17.0810
            34  C1b C    37.1571  -13.6180
            35  C2b C    27.4753  -17.7790
            36  C1a C    28.6878  -15.6756
            37  C1b C    35.9354  -12.9382
            38  C2b C    26.2629  -17.0717
            39  C1b C    34.7228  -13.6364
            40  C2b C    25.0503  -17.7699
            41  C1b C    33.5196  -12.9382
            42  C2c C    23.8377  -17.0627
            43  C1b C    32.3070  -13.6364
            44  C2b C    22.6254  -17.7606
            45  C1a C    23.8894  -15.6572
            46  C1b C    31.0946  -12.9382
            47  C2b C    21.4219  -17.0533
            48  C1b C    29.8821  -13.6454
            49  C2y C    20.2096  -17.7515
            50  C1a C    28.6695  -12.9472
            51  C1z C    19.0060  -17.0533
            52  C2y C    20.2096  -19.1570
            53  C1x C    17.7844  -17.7515
            54  C1a C    18.2897  -15.8226
            55  C1a C    19.6858  -15.8226
            56  C1x C    19.0060  -19.8549
            57  C1a C    21.4219  -19.8549
            58  C1y C    17.7844  -19.1570
            59  O7a O    16.5718  -19.8459
            60  C7a C    16.5627  -21.2513
            61  C1b C    17.7753  -21.9492
            62  O6a O    15.3501  -21.9402
            63  C1b C    18.9876  -21.2604
            64  C1b C    20.2002  -21.9492
            65  C1b C    21.4128  -21.2513
            66  C1b C    22.6254  -21.9402
            67  C1b C    23.8377  -21.2420
            68  C1b C    25.0503  -21.9402
            69  C1b C    26.2536  -21.2236
            70  C1b C    27.4662  -21.9311
            71  C1b C    28.6878  -21.2236
            72  C1b C    29.8911  -21.9218
            73  C1b C    31.1037  -21.2236
            74  C1b C    32.3254  -21.9128
            75  C1b C    33.5379  -21.2146
            76  C1a C    34.7412  -21.9128
BOND        77
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   11  13 1 #Down
            13   12  14 2
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 2
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 2
            33   32  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   35  38 2
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 2
            42   41  43 1
            43   42  44 1
            44   42  45 1
            45   43  46 1
            46   44  47 2
            47   46  48 1
            48   47  49 1
            49   48  50 1
            50   49  51 1
            51   49  52 2
            52   51  53 1
            53   51  54 1
            54   51  55 1
            55   52  56 1
            56   52  57 1
            57   53  58 1
            58   58  59 1 #Up
            59   59  60 1
            60   60  61 1
            61   60  62 2
            62   61  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   70  71 1
            71   71  72 1
            72   72  73 1
            73   73  74 1
            74   74  75 1
            75   75  76 1
            76    8  11 1
            77   56  58 1
///
ENTRY       C08598                      Compound
NAME        Carthamone
FORMULA     C21H20O11
MASS        448.1006
REMARK
DBLINKS     CAS: 86579-00-2
            PubChem: 10791
            KNApSAcK: C00002372
            3DMET: B02253
            NIKKAJI: J107.411C
ATOM        32
            1   C2y C     0.3034    0.3621
            2   C2y C    -0.4069   -0.0517
            3   C5x C     0.3034    1.1862
            4   C5a C     1.0207   -0.0483
            5   O2a O    -0.3966   -0.9379
            6   C5x C    -1.1241    0.3621
            7   C2x C    -0.4069    1.6000
            8   O5x O     1.0207    1.6000
            9   C2b C     1.7345    0.3621
            10  O5a O     1.0207   -0.8759
            11  C1y C    -1.0966   -1.4345
            12  C2y C    -1.1241    1.1862
            13  O5x O    -1.8379   -0.0517
            14  C2b C     1.7345    1.1897
            15  O2x O    -1.8103   -1.0172
            16  C1y C    -1.0966   -2.2621
            17  O1a O    -1.8379    1.6000
            18  C8y C     2.4483    1.6000
            19  C1y C    -2.5310   -1.4345
            20  C1y C    -1.8103   -2.6759
            21  O1a O    -0.3828   -2.6759
            22  C8x C     3.1586    1.1862
            23  C8x C     2.4414    2.4241
            24  C1y C    -2.5310   -2.2621
            25  C1b C    -3.2483   -1.0207
            26  O1a O    -1.8103   -3.5000
            27  C8x C     3.8724    1.6000
            28  C8x C     3.1552    2.8379
            29  O1a O    -3.2448   -2.6759
            30  O1a O    -3.9621   -1.4345
            31  C8y C     3.8690    2.4241
            32  O1a O     4.5862    2.8379
BOND        34
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10   11   5 1 #Up
            11    6  12 1
            12    6  13 2
            13    9  14 2
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   18  22 2
            22   18  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1 #Up
            26   22  27 1
            27   23  28 2
            28   24  29 1 #Down
            29   25  30 1
            30   27  31 2
            31   31  32 1
            32    7  12 2
            33   20  24 1
            34   28  31 1
///
ENTRY       C08599                      Compound
NAME        Lactucaxanthin
FORMULA     C40H56O2
MASS        568.428
REMARK
DBLINKS     CAS: 78306-12-4
            PubChem: 10792
            LIPIDMAPS: LMPR01070273
            LipidBank: VCA0030
            KNApSAcK: C00003775
            3DMET: B02254
            NIKKAJI: J945.907C
ATOM        42
            1   C1y C     4.6621    0.1586
            2   C1z C     5.1552   -0.1241
            3   C2y C     4.6621    0.7241
            4   C2b C     4.1724   -0.1276
            5   C1x C     5.6448    0.1552
            6   C1a C     5.4379   -0.6172
            7   C1a C     4.8690   -0.6172
            8   C2x C     5.1552    1.0103
            9   C1a C     4.1690    1.0103
            10  C2b C     3.6828    0.1517
            11  C1y C     5.6483    0.7241
            12  C2c C     3.1931   -0.1310
            13  O1a O     6.1379    1.0138
            14  C2b C     2.7000    0.1483
            15  C1a C     3.1897   -0.7000
            16  C2b C     2.2103   -0.1345
            17  C2b C     1.7172    0.1448
            18  C2c C     1.2276   -0.1379
            19  C2b C     0.7345    0.1414
            20  C1a C     1.2241   -0.7069
            21  C2b C     0.2448   -0.1414
            22  C2b C    -0.2448    0.1414
            23  C2b C    -0.7345   -0.1414
            24  C2c C    -1.2276    0.1379
            25  C2b C    -1.7172   -0.1448
            26  C1a C    -1.2276    0.7069
            27  C2b C    -2.2103    0.1345
            28  C2b C    -2.7000   -0.1483
            29  C2c C    -3.1931    0.1310
            30  C2b C    -3.6828   -0.1517
            31  C1a C    -3.1931    0.7000
            32  C2b C    -4.1724    0.1276
            33  C1y C    -4.6586   -0.1586
            34  C1z C    -5.1517    0.1241
            35  C2y C    -4.6586   -0.7241
            36  C1x C    -5.6448   -0.1586
            37  C1a C    -5.4414    0.6207
            38  C1a C    -4.8724    0.6207
            39  C2x C    -5.1517   -1.0103
            40  C1a C    -4.1724   -1.0103
            41  C1y C    -5.6448   -0.7241
            42  O1a O    -6.1379   -1.0069
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   11  13 1 #Down
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 2
            39   35  40 1
            40   36  41 1
            41   41  42 1 #Down
            42    8  11 1
            43   39  41 1
///
ENTRY       C08600                      Compound
NAME        Silandrin
FORMULA     C25H22O9
MASS        466.1264
REMARK
DBLINKS     CAS: 70815-32-6
            PubChem: 10793
            KNApSAcK: C00001002
            3DMET: B02255
            NIKKAJI: J1.382.207G
ATOM        34
            1   C8y C     1.1022  -12.5156
            2   C8y C     1.0987  -13.3432
            3   O2x O     1.8228  -12.1053
            4   C8x C     0.3849  -12.1018
            5   C5x C     1.8159  -13.7639
            6   C8y C     0.3849  -13.7605
            7   C1y C     2.5366  -12.5191
            8   C8y C    -0.3358  -12.5156
            9   C1x C     2.5332  -13.3501
            10  O5x O     1.8125  -14.5915
            11  C8x C    -0.3358  -13.3432
            12  O1a O     0.3884  -14.5880
            13  O1a O    -1.0530  -12.1018
            14  C8y C     3.2573  -12.1122
            15  C8x C     3.9746  -12.5294
            16  C8x C     3.2608  -11.2846
            17  C8y C     4.6884  -12.1191
            18  C8x C     3.9815  -10.8708
            19  C8y C     4.6918  -11.2915
            20  O2x O     5.4056  -12.5329
            21  O2x O     5.4125  -10.8777
            22  C1y C     6.1263  -12.1260
            23  C1y C     6.1297  -11.2949
            24  C1b C     6.8435  -12.5398
            25  O1a O     7.5642  -12.1329
            26  C8y C     6.8504  -10.8846
            27  C8x C     7.5642  -11.3053
            28  C8x C     6.8504  -10.0536
            29  C8y C     8.2849  -10.8915
            30  C8x C     7.5711   -9.6467
            31  C8y C     8.2884  -10.0605
            32  O2a O     9.0022  -11.3087
            33  O1a O     9.0091   -9.6501
            34  C1a C     9.7228  -10.8949
BOND        38
            1     7   9 1
            2     8  11 1
            3     7  14 1 #Down
            4     1   2 2
            5     1   3 1
            6     1   4 1
            7     2   5 1
            8    14  15 2
            9    14  16 1
            10   15  17 1
            11   16  18 2
            12   17  19 2
            13   17  20 1
            14   19  21 1
            15   20  22 1
            16   21  23 1
            17   22  24 1 #Up
            18   24  25 1
            19   18  19 1
            20   22  23 1
            21   23  26 1 #Down
            22    2   6 1
            23    3   7 1
            24    4   8 2
            25    5   9 1
            26    5  10 2
            27    6  11 2
            28    6  12 1
            29    8  13 1
            30   26  27 2
            31   26  28 1
            32   27  29 1
            33   28  30 2
            34   29  31 2
            35   29  32 1
            36   31  33 1
            37   32  34 1
            38   30  31 1
///
ENTRY       C08601                      Compound
NAME        Lutein;
            Xanthophyll
FORMULA     C40H56O2
MASS        568.428
REMARK
REACTION    R06964 R07531 R07851
PATHWAY     ko00906  Carotenoid biosynthesis
            map01062  Biosynthesis of terpenoids and steroids
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.13.-
DBLINKS     CAS: 127-40-2
            PubChem: 10794
            ChEBI: 28838
            LIPIDMAPS: LMPR01070274
            LipidBank: VCA0016
            KNApSAcK: C00003776
            3DMET: B02256
            NIKKAJI: J5.394E
ATOM        42
            1   C1y C     4.6621    0.1310
            2   C1z C     5.1552   -0.1517
            3   C2y C     4.6621    0.7000
            4   C2b C     4.1724   -0.1552
            5   C1x C     5.6448    0.1310
            6   C1a C     5.4379   -0.6414
            7   C1a C     4.8690   -0.6414
            8   C2x C     5.1552    0.9828
            9   C1a C     4.1690    0.9862
            10  C2b C     3.6828    0.1276
            11  C1y C     5.6483    0.6966
            12  C2c C     3.1931   -0.1517
            13  O1a O     6.1379    0.9897
            14  C2b C     2.7000    0.1310
            15  C1a C     3.1897   -0.7207
            16  C2b C     2.2103   -0.1483
            17  C2b C     1.7172    0.1345
            18  C2c C     1.2276   -0.1448
            19  C2b C     0.7345    0.1379
            20  C1a C     1.2241   -0.7138
            21  C2b C     0.2448   -0.1414
            22  C2b C    -0.2448    0.1414
            23  C2b C    -0.7345   -0.1414
            24  C2c C    -1.2276    0.1414
            25  C2b C    -1.7172   -0.1379
            26  C1a C    -1.2276    0.7103
            27  C2b C    -2.2103    0.1448
            28  C2b C    -2.7000   -0.1345
            29  C2c C    -3.1931    0.1483
            30  C2b C    -3.6828   -0.1310
            31  C1a C    -3.1931    0.7172
            32  C2b C    -4.1724    0.1517
            33  C2y C    -4.6586   -0.1276
            34  C1z C    -5.1517    0.1552
            35  C2y C    -4.6586   -0.6966
            36  C1x C    -5.6448   -0.1276
            37  C1a C    -4.8724    0.6483
            38  C1a C    -5.4414    0.6483
            39  C1x C    -5.1517   -0.9828
            40  C1a C    -4.1724   -0.9828
            41  C1y C    -5.6448   -0.6966
            42  O1a O    -6.1379   -0.9793
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   11  13 1 #Down
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41   41  42 1 #Up
            42    8  11 1
            43   39  41 1
///
ENTRY       C08602                      Compound
NAME        Lutein 5,6-epoxide
FORMULA     C40H56O3
MASS        584.4229
REMARK
DBLINKS     CAS: 28368-08-3
            PubChem: 10795
            ChEBI: 27448
            LIPIDMAPS: LMPR01070275
            KNApSAcK: C00003777
            3DMET: B02257
            NIKKAJI: J146.820K
ATOM        43
            1   C1z C    -4.5621   -0.1310
            2   C1z C    -4.5621   -0.7000
            3   O2x O    -4.0759   -0.4172
            4   C1z C    -5.0552    0.1517
            5   C2b C    -4.0759    0.1517
            6   C1x C    -5.0552   -0.9862
            7   C1a C    -4.0759   -0.9862
            8   C1x C    -5.5483   -0.1310
            9   C1a C    -4.7759    0.6448
            10  C1a C    -5.3448    0.6448
            11  C2b C    -3.5862   -0.1310
            12  C1y C    -5.5483   -0.7000
            13  C2c C    -3.0931    0.1517
            14  O1a O    -6.0414   -0.9828
            15  C2b C    -2.6034   -0.1310
            16  C1a C    -3.0931    0.7172
            17  C2b C    -2.1138    0.1517
            18  C2b C    -1.6207   -0.1310
            19  C2c C    -1.1310    0.1517
            20  C2b C    -0.6379   -0.1310
            21  C1a C    -1.1310    0.7172
            22  C2b C    -0.1483    0.1517
            23  C2b C     0.3414   -0.1310
            24  C2b C     0.8310    0.1517
            25  C2c C     1.3241   -0.1310
            26  C2b C     1.8138    0.1517
            27  C1a C     1.3241   -0.7000
            28  C2b C     2.3069   -0.1310
            29  C2b C     2.7966    0.1517
            30  C2c C     3.2897   -0.1310
            31  C2b C     3.7793    0.1517
            32  C1a C     3.2897   -0.7000
            33  C2b C     4.2690   -0.1310
            34  C1y C     4.7586    0.1517
            35  C1z C     5.2517   -0.1310
            36  C2y C     4.7621    0.7207
            37  C1x C     5.7414    0.1517
            38  C1a C     5.5345   -0.6207
            39  C1a C     4.9655   -0.6207
            40  C2x C     5.2517    1.0035
            41  C1a C     4.2690    1.0069
            42  C1y C     5.7448    0.7207
            43  O1a O     6.2345    1.0103
BOND        45
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 1 #Up
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33   34  33 1 #Up
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1
            38   35  39 1
            39   36  40 2
            40   36  41 1
            41   37  42 1
            42   42  43 1 #Down
            43    2   3 1 #Down
            44    8  12 1
            45   40  42 1
///
ENTRY       C08603                      Compound
NAME        Lycoxanthin
FORMULA     C40H56O
MASS        552.4331
REMARK
DBLINKS     CAS: 19891-74-8
            PubChem: 10796
            ChEBI: 6602
            LIPIDMAPS: LMPR01070276
            LipidBank: VCA1168
            KNApSAcK: C00003778
            3DMET: B02258
            NIKKAJI: J15.176I
ATOM        41
            1   C2c C    -2.3379    0.1069
            2   C2b C    -2.7207   -0.1138
            3   C2b C    -1.9552   -0.1138
            4   C1a C    -2.3379    0.5517
            5   C2b C    -3.1069    0.1069
            6   C2b C    -1.5724    0.1069
            7   C2b C    -3.4897   -0.1138
            8   C2b C    -1.1897   -0.1138
            9   C2c C    -3.8724    0.1069
            10  C2c C    -0.8034    0.1069
            11  C1b C    -4.2586   -0.1138
            12  C1a C    -3.8724    0.5517
            13  C2b C    -0.4207   -0.1138
            14  C1a C    -0.8034    0.5517
            15  C1b C    -4.6414    0.1069
            16  C2b C    -0.0379    0.1069
            17  C2b C    -5.0241   -0.1138
            18  C2b C     0.3483   -0.1138
            19  C2c C    -5.4069    0.1069
            20  C2b C     0.7310    0.1069
            21  C1b C    -5.7897   -0.1138
            22  C1a C    -5.4069    0.5517
            23  C2c C     1.1138   -0.1138
            24  O1a O    -6.1759    0.1069
            25  C2b C     1.4966    0.1069
            26  C1a C     1.1138   -0.5586
            27  C2b C     1.8793   -0.1138
            28  C2b C     2.2655    0.1069
            29  C2c C     2.6483   -0.1138
            30  C2b C     3.0310    0.1069
            31  C1a C     2.6483   -0.5586
            32  C2b C     3.4172   -0.1138
            33  C2b C     3.8000    0.1069
            34  C2c C     4.1828   -0.1138
            35  C1b C     4.5655    0.1069
            36  C1a C     4.1828   -0.5586
            37  C1b C     4.9483   -0.1138
            38  C2b C     5.3345    0.1069
            39  C2c C     5.7172   -0.1138
            40  C1a C     6.1000    0.1069
            41  C1a C     5.7172   -0.5586
BOND        40
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 2
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12   10  13 2
            13   10  14 1
            14   11  15 1
            15   13  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   19  22 1
            22   20  23 2
            23   21  24 1
            24   23  25 1
            25   23  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 2
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   37  38 1
            38   38  39 2
            39   39  40 1
            40   39  41 1
///
ENTRY       C08604                      Compound
NAME        Chrysanthemin;
            Cyanidin 3-O-glucoside;
            Cyanidin 3-O-beta-D-glucoside
FORMULA     C21H21O11
MASS        449.1084
REMARK
REACTION    R06535 R06544 R06546 R06548 R06817 R06818 R07878 R07928
PATHWAY     ko00942  Anthocyanin biosynthesis
ENZYME      2.3.1.171       2.3.1.-         2.4.1.115       2.4.1.-
DBLINKS     CAS: 7084-24-4
            PubChem: 10797
            ChEBI: 28426
            KNApSAcK: C00002374
            3DMET: B02259
            NIKKAJI: J231.541F
ATOM        32
            1   C8y C    28.8687  -14.8394
            2   C8y C    28.8628  -16.2401
            3   C8y C    30.0885  -14.1391
            4   O2x O    27.6607  -14.1274 #+
            5   O2a O    29.9658  -16.8761
            6   C8x C    27.6490  -16.9345
            7   C8x C    31.3023  -14.8452
            8   C8x C    30.0885  -12.7327
            9   C8y C    26.4409  -14.8277
            10  C1y C    31.2789  -17.6465
            11  C8y C    26.4350  -16.2284
            12  C8y C    32.5220  -14.1448
            13  C8x C    31.3082  -12.0324
            14  C8x C    25.2270  -14.1217
            15  O2x O    31.2789  -19.0412
            16  C1y C    32.4929  -16.9461
            17  C8y C    25.2270  -16.9287
            18  C8y C    32.5278  -12.7384
            19  O1a O    33.8001  -14.7052
            20  C8y C    24.0131  -14.8277
            21  C1y C    32.4929  -19.7415
            22  C1y C    33.6950  -17.6465
            23  O1a O    32.4929  -15.5514
            24  C8x C    24.0131  -16.2284
            25  O1a O    25.2270  -18.3234
            26  O1a O    33.7358  -12.0440
            27  O1a O    22.8051  -14.1333
            28  C1y C    33.6950  -19.0412
            29  C1b C    32.4929  -21.1364
            30  O1a O    34.9088  -16.9461
            31  O1a O    34.9088  -19.7358
            32  O1a O    31.2848  -21.8368
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9    10   5 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Down
            23   17  24 2
            24   17  25 1
            25   18  26 1
            26   20  27 1
            27   21  28 1
            28   21  29 1 #Up
            29   22  30 1 #Up
            30   28  31 1 #Down
            31   29  32 1
            32    9  11 2
            33   13  18 1
            34   20  24 1
            35   22  28 1
///
ENTRY       C08605                      Compound
NAME        Mutatochrome;
            Citroxanthin
FORMULA     C40H56O
MASS        552.4331
REMARK
DBLINKS     CAS: 515-06-0
            PubChem: 10798
            LIPIDMAPS: LMPR01070277
            KNApSAcK: C00003779
            3DMET: B05269
            NIKKAJI: J15.937I
ATOM        41
            1   C2y C    -4.9517   -0.1276
            2   C1z C    -4.9517   -0.7448
            3   C2x C    -4.4138    0.1828
            4   C1z C    -5.4828    0.1828
            5   O2x O    -4.2069   -0.8759
            6   C1x C    -5.4828   -1.0552
            7   C1a C    -4.9517   -1.3586
            8   C1y C    -3.8793   -0.1241
            9   C1x C    -6.0172   -0.1276
            10  C1a C    -5.7966    0.7172
            11  C1a C    -5.1793    0.7172
            12  C1x C    -6.0172   -0.7448
            13  C2c C    -3.3483    0.1862
            14  C2b C    -2.8138   -0.1241
            15  C1a C    -3.3517    0.8034
            16  C2b C    -2.2793    0.1862
            17  C2b C    -1.7483   -0.1241
            18  C2c C    -1.2138    0.1862
            19  C2b C    -0.6793   -0.1241
            20  C1a C    -1.2172    0.8034
            21  C2b C    -0.1483    0.1862
            22  C2b C     0.3862   -0.1241
            23  C2b C     0.9207    0.1862
            24  C2c C     1.4552   -0.1241
            25  C2b C     1.9862    0.1862
            26  C1a C     1.4517   -0.7414
            27  C2b C     2.5207   -0.1241
            28  C2b C     3.0552    0.1862
            29  C2c C     3.5862   -0.1241
            30  C2b C     4.1207    0.1862
            31  C1a C     3.5828   -0.7414
            32  C2b C     4.6552   -0.1241
            33  C2y C     5.1862    0.1862
            34  C1z C     5.7207   -0.1241
            35  C2y C     5.1897    0.8000
            36  C1x C     6.2552    0.1828
            37  C1a C     5.4069   -0.6586
            38  C1a C     6.0241   -0.6586
            39  C1x C     5.7207    1.1103
            40  C1a C     4.6552    1.1103
            41  C1x C     6.2586    0.8000
BOND        43
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    4  11 1
            11    6  12 1
            12    8  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 1
            39   35  40 1
            40   36  41 1
            41    5   8 1
            42    9  12 1
            43   39  41 1
///
ENTRY       C08606                      Compound
NAME        Neoxanthin;
            all-trans-Neoxanthin
FORMULA     C40H56O4
MASS        600.4179
REMARK
REACTION    R06948 R06949
PATHWAY     ko00906  Carotenoid biosynthesis
ENZYME      5.3.99.9
DBLINKS     CAS: 30743-41-0
            PubChem: 10799
            ChEBI: 32446
            LIPIDMAPS: LMPR01070278
            LipidBank: VCA0059
            KNApSAcK: C00003780
            3DMET: B02260
            NIKKAJI: J246.977D
ATOM        44
            1   C1z C    13.5637  -17.8133
            2   C1z C    13.5637  -19.2171
            3   O2x O    14.7715  -18.5023
            4   C1z C    12.3472  -17.1073
            5   C2b C    14.7715  -17.0989
            6   C1x C    12.3472  -19.9147
            7   C1a C    14.7715  -19.9147
            8   C1x C    11.1307  -17.8133
            9   C1a C    13.0362  -15.8907
            10  C1a C    11.6325  -15.8907
            11  C2b C    15.9711  -17.7963
            12  C1y C    11.1307  -19.2171
            13  C2c C    17.1876  -17.0902
            14  O1a O     9.9142  -19.9061
            15  C2b C    18.3957  -17.7879
            16  C1a C    17.1792  -15.6951
            17  C2b C    19.6121  -17.0902
            18  C2b C    20.8202  -17.7879
            19  C2c C    22.0282  -17.0818
            20  C2b C    23.2447  -17.7792
            21  C1a C    22.0282  -15.6781
            22  C2b C    24.4528  -17.0732
            23  C2b C    25.6606  -17.7709
            24  C2b C    26.8771  -17.0648
            25  C2c C    28.0853  -17.7622
            26  C2b C    29.2932  -17.0562
            27  C2b C    30.5096  -17.7538
            28  C2b C    31.7177  -17.0478
            29  C2c C    32.9342  -17.7452
            30  C2b C    34.1424  -17.0392
            31  C1a C    32.9258  -19.1490
            32  C0  C    35.3434  -17.7242
            33  C2y C    36.5502  -18.4382
            34  C1z C    36.5502  -19.8387
            35  C1x C    37.7631  -20.5390
            36  C1y C    38.9761  -19.8387
            37  C1x C    38.9761  -18.4382
            38  C1z C    37.7631  -17.7379
            39  C1a C    38.7444  -16.7575
            40  O1a O    40.1903  -20.5398
            41  C1a C    35.1964  -20.2122
            42  C1a C    36.1767  -21.1925
            43  O1a O    36.7837  -16.7575
            44  C1a C    28.0891  -19.1769
BOND        46
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     4  10 1 #Down
            10    5  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 1 #Up
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31    2   3 1 #Down
            32    8  12 1
            33   30  32 2
            34   32  33 2
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   36  37 1
            39   37  38 1
            40   33  38 1
            41   38  39 1 #Up
            42   36  40 1 #Up
            43   34  41 1 #Up
            44   34  42 1 #Down
            45   38  43 1 #Down
            46   25  44 1
///
ENTRY       C08607                      Compound
NAME        Neurosporaxanthin;
            all-trans-Neurosporaxanthin
FORMULA     C35H46O2
MASS        498.3498
REMARK
DBLINKS     CAS: 2468-88-4
            PubChem: 10800
            LIPIDMAPS: LMPR01070279
            LipidBank: VCA1124
            KNApSAcK: C00003781
            3DMET: B02261
            NIKKAJI: J13.795B
ATOM        37
            1   C1x C    26.4314  -26.7286
            2   C1x C    26.4314  -28.1307
            3   C1x C    27.6232  -28.8317
            4   C2y C    28.8850  -28.1307
            5   C2y C    28.8850  -26.7286
            6   C1z C    27.6232  -26.0276
            7   C1a C    26.9221  -24.8358
            8   C1a C    28.3242  -24.8358
            9   C1a C    30.0768  -28.8317
            10  C2b C    30.0768  -26.0276
            11  C2b C    31.3386  -26.7286
            12  C2c C    32.5304  -26.0276
            13  C2b C    33.7221  -26.7286
            14  C2b C    34.9840  -26.0276
            15  C2b C    36.1757  -26.7286
            16  C2c C    37.3675  -26.0276
            17  C2b C    38.6293  -26.7286
            18  C2b C    39.8211  -26.0276
            19  C2b C    41.0128  -26.7286
            20  C2b C    42.2747  -26.0276
            21  C2c C    43.4664  -26.7286
            22  C2b C    44.6582  -26.0276
            23  C2b C    45.8499  -26.7286
            24  C2b C    47.1118  -26.0276
            25  C2c C    48.3035  -26.7286
            26  C2b C    49.4953  -26.0276
            27  C2b C    50.7571  -26.7286
            28  C2b C    51.9488  -26.0276
            29  C2c C    53.1406  -26.7286
            30  C6a C    54.3323  -26.0276
            31  O6a O    55.5241  -26.7286
            32  O6a O    54.3323  -24.6255
            33  C1a C    32.5304  -24.6255
            34  C1a C    37.3675  -24.6255
            35  C1a C    43.4664  -28.1307
            36  C1a C    48.3035  -28.1307
            37  C1a C    53.1406  -28.1307
BOND        37
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     6   7 1
            8     6   8 1
            9     4   9 1
            10    5  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 1
            32   30  32 2
            33   12  33 1
            34   16  34 1
            35   21  35 1
            36   25  36 1
            37   29  37 1
///
ENTRY       C08608                      Compound
NAME        Norbixin
FORMULA     C24H28O4
MASS        380.1988
REMARK
DBLINKS     CAS: 542-40-5
            PubChem: 10801
            KNApSAcK: C00003782
            3DMET: B02262
            NIKKAJI: J12.714K
ATOM        28
            1   C2c C     3.8034   -0.1586
            2   C2b C     4.3862    0.1793
            3   C2b C     3.2172    0.1759
            4   C1a C     3.8034   -0.8345
            5   C2b C     4.9690   -0.1517
            6   C2b C     2.6310   -0.1586
            7   C6a C     5.5517    0.1828
            8   C2b C     2.0448    0.1724
            9   O6a O     5.5517    0.8621
            10  O6a O     6.1379   -0.1483
            11  C2c C     1.4621   -0.1621
            12  C2b C     0.8759    0.1690
            13  C1a C     1.4621   -0.8414
            14  C2b C     0.2897   -0.1655
            15  C2b C    -0.2897    0.1655
            16  C2b C    -0.8759   -0.1690
            17  C2c C    -1.4621    0.1621
            18  C2b C    -2.0448   -0.1724
            19  C1a C    -1.4621    0.8414
            20  C2b C    -2.6310    0.1586
            21  C2b C    -3.2172   -0.1759
            22  C2c C    -3.8000    0.1552
            23  C2b C    -4.3862   -0.1793
            24  C1a C    -3.8034    0.8345
            25  C2b C    -4.9690    0.1517
            26  C6a C    -5.5517   -0.1828
            27  O6a O    -5.5517   -0.8621
            28  O6a O    -6.1379    0.1483
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   17  19 1
            19   18  20 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   22  24 1
            24   23  25 2
            25   25  26 1
            26   26  27 1
            27   26  28 2
///
ENTRY       C08609                      Compound
NAME        Physalien;
            Zeaxanthin dipalmitate
FORMULA     C72H116O4
MASS        1044.8874
REMARK
DBLINKS     CAS: 144-67-2
            PubChem: 10802
            KNApSAcK: C00003783
            3DMET: B02263
            NIKKAJI: J11.410C
ATOM        76
            1   C2y C    40.3683  -16.6273
            2   C1z C    41.5829  -17.3263
            3   C2y C    40.3683  -15.2286
            4   C2b C    39.1538  -17.3173
            5   C1x C    42.7971  -16.6273
            6   C1a C    40.8651  -18.5409
            7   C1a C    42.2728  -18.5409
            8   C1x C    41.5829  -14.5296
            9   C1a C    39.1538  -14.5202
            10  C2b C    37.9392  -16.6180
            11  C1y C    42.7971  -15.2286
            12  C2c C    36.7249  -17.3173
            13  O7a O    44.0026  -14.5112
            14  C2b C    35.5197  -16.6089
            15  C1a C    36.7249  -18.7157
            16  C7a C    43.9933  -13.1125
            17  C2b C    34.3052  -17.3079
            18  C1b C    42.7881  -12.4225
            19  O6a O    45.2078  -12.4135
            20  C2b C    33.0906  -16.6089
            21  C1b C    41.5735  -13.1219
            22  C2c C    31.8761  -17.2989
            23  C1b C    40.3590  -12.4316
            24  C2b C    30.6618  -16.5995
            25  C1a C    31.8761  -18.7066
            26  C1b C    39.1447  -13.1309
            27  C2b C    29.4563  -17.2895
            28  C1b C    37.9301  -12.4316
            29  C2b C    28.2421  -16.5905
            30  C1b C    36.7249  -13.1403
            31  C2b C    27.0275  -17.2895
            32  C1b C    35.5104  -12.4410
            33  C2c C    25.8130  -16.5811
            34  C1b C    34.2958  -13.1403
            35  C2b C    24.5984  -17.2805
            36  C1a C    25.8223  -15.1828
            37  C1b C    33.0816  -12.4500
            38  C2b C    23.3932  -16.5811
            39  C1b C    31.8670  -13.1493
            40  C2b C    22.1787  -17.2711
            41  C1b C    30.6618  -12.4594
            42  C2c C    20.9644  -16.5721
            43  C1b C    29.4473  -13.1587
            44  C2b C    19.7499  -17.2620
            45  C1a C    20.9644  -15.1643
            46  C1b C    28.2327  -12.4684
            47  C2b C    18.5353  -16.5627
            48  C1b C    27.0182  -13.1678
            49  C2y C    17.3301  -17.2620
            50  C1a C    25.8039  -12.4684
            51  C1z C    16.1156  -16.5537
            52  C2y C    17.3301  -18.6604
            53  C1x C    14.9013  -17.2620
            54  C1a C    16.8058  -15.3391
            55  C1a C    15.4072  -15.3391
            56  C1x C    16.1156  -19.3598
            57  C1a C    18.5446  -19.3598
            58  C1y C    14.9013  -18.6604
            59  O7a O    13.6774  -19.3598
            60  C7a C    13.6774  -20.7491
            61  C1b C    14.8829  -21.4575
            62  O6a O    12.4538  -21.4484
            63  C1b C    16.0971  -20.7491
            64  C1b C    17.3026  -21.4484
            65  C1b C    18.5169  -20.7491
            66  C1b C    19.7314  -21.4390
            67  C1b C    20.9460  -20.7397
            68  C1b C    22.1512  -21.4300
            69  C1b C    23.3657  -20.7307
            70  C1b C    24.5800  -21.4300
            71  C1b C    25.7946  -20.7213
            72  C1b C    27.0091  -21.4206
            73  C1b C    28.2143  -20.7213
            74  C1b C    29.4289  -21.4116
            75  C1b C    30.6434  -20.7122
            76  C1a C    31.8577  -21.4022
BOND        77
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   11  13 1 #Up
            13   12  14 2
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 2
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 2
            33   32  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   35  38 2
            38   37  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 2
            42   41  43 1
            43   42  44 1
            44   42  45 1
            45   43  46 1
            46   44  47 2
            47   46  48 1
            48   47  49 1
            49   48  50 1
            50   49  51 1
            51   49  52 2
            52   51  53 1
            53   51  54 1
            54   51  55 1
            55   52  56 1
            56   52  57 1
            57   53  58 1
            58   58  59 1 #Up
            59   59  60 1
            60   60  61 1
            61   60  62 2
            62   61  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   70  71 1
            71   71  72 1
            72   72  73 1
            73   73  74 1
            74   74  75 1
            75   75  76 1
            76    8  11 1
            77   56  58 1
///
ENTRY       C08610                      Compound
NAME        Rhodoxanthin
FORMULA     C40H50O2
MASS        562.3811
REMARK
DBLINKS     CAS: 116-30-3
            PubChem: 10803
            LIPIDMAPS: LMPR01070280
            LipidBank: VCA0022
            KNApSAcK: C00003784
            3DMET: B02264
            NIKKAJI: J10.097H
ATOM        42
            1   C2y C     4.6655    0.1310
            2   C1z C     4.6655    0.7000
            3   C2y C     5.1552   -0.1517
            4   C2b C     4.1759   -0.1483
            5   C1x C     5.1586    0.9828
            6   C1a C     4.0966    0.7000
            7   C1a C     4.3793    1.1931
            8   C2x C     5.6483    0.1310
            9   C1a C     5.1552   -0.7207
            10  C2b C     3.6862    0.1345
            11  C5x C     5.6483    0.6966
            12  C2c C     3.1966   -0.1448
            13  O5x O     6.1414    0.9828
            14  C2b C     2.7034    0.1379
            15  C1a C     3.1931   -0.7138
            16  C2b C     2.2138   -0.1414
            17  C2b C     1.7207    0.1414
            18  C2c C     1.2310   -0.1379
            19  C2b C     0.7379    0.1448
            20  C1a C     1.2276   -0.7069
            21  C2b C     0.2483   -0.1379
            22  C2b C    -0.2414    0.1448
            23  C2b C    -0.7310   -0.1345
            24  C2c C    -1.2241    0.1483
            25  C2b C    -1.7138   -0.1310
            26  C1a C    -1.2207    0.7172
            27  C2b C    -2.2069    0.1517
            28  C2b C    -2.6966   -0.1276
            29  C2c C    -3.1897    0.1552
            30  C2b C    -3.6793   -0.1241
            31  C1a C    -3.1862    0.7241
            32  C2b C    -4.1690    0.1586
            33  C2y C    -4.6552   -0.1207
            34  C1z C    -4.6552   -0.6897
            35  C2y C    -5.1483    0.1621
            36  C1x C    -5.1483   -0.9759
            37  C1a C    -4.5138   -1.2379
            38  C1a C    -4.1103   -0.8345
            39  C2x C    -5.6414   -0.1207
            40  C1a C    -5.1483    0.7276
            41  C5x C    -5.6414   -0.6897
            42  O5x O    -6.1345   -0.9759
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11   10  12 2
            12   11  13 2
            13   12  14 1
            14   12  15 1
            15   14  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   18  20 1
            20   19  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   24  26 1
            26   25  27 1
            27   27  28 2
            28   28  29 1
            29   29  30 2
            30   29  31 1
            31   30  32 1
            32   32  33 2
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1
            37   34  38 1
            38   35  39 2
            39   35  40 1
            40   36  41 1
            41   41  42 2
            42    8  11 1
            43   39  41 1
///
ENTRY       C08611                      Compound
NAME        Rubixanthin
FORMULA     C40H56O
MASS        552.4331
REMARK
DBLINKS     CAS: 3763-55-1
            PubChem: 10804
            ChEBI: 8907
            LIPIDMAPS: LMPR01070281
            LipidBank: VCA1046
            KNApSAcK: C00003785
            3DMET: B02265
            NIKKAJI: J8.245G
ATOM        41
            1   C2y C    -4.2448   -0.0138
            2   C1z C    -4.6828    0.2414
            3   C2y C    -4.2448   -0.5241
            4   C2b C    -3.8069    0.2379
            5   C1x C    -5.1207   -0.0138
            6   C1a C    -4.9379    0.6793
            7   C1a C    -4.4310    0.6793
            8   C1x C    -4.6828   -0.7759
            9   C1a C    -3.8034   -0.7759
            10  C2b C    -3.3690   -0.0172
            11  C1y C    -5.1207   -0.5241
            12  C2c C    -2.9310    0.2345
            13  O1a O    -5.5621   -0.7724
            14  C2b C    -2.4897   -0.0207
            15  C1a C    -2.9276    0.7414
            16  C2b C    -2.0517    0.2310
            17  C2b C    -1.6138   -0.0241
            18  C2c C    -1.1759    0.2310
            19  C2b C    -0.7379   -0.0241
            20  C1a C    -1.1759    0.7379
            21  C2b C    -0.3000    0.2276
            22  C2b C     0.1379   -0.0276
            23  C2b C     0.5793    0.2241
            24  C2c C     1.0172   -0.0310
            25  C2b C     1.4552    0.2207
            26  C1a C     1.0138   -0.5379
            27  C2b C     1.8931   -0.0345
            28  C2b C     2.3310    0.2207
            29  C2c C     2.7690   -0.0345
            30  C2b C     3.2069    0.2172
            31  C1a C     2.7690   -0.5448
            32  C2b C     3.6448   -0.0379
            33  C2b C     4.0862    0.2138
            34  C2c C     4.5241   -0.0414
            35  C1b C     4.9621    0.2103
            36  C1a C     4.5207   -0.5483
            37  C1b C     5.3965   -0.0448
            38  C2b C     5.8379    0.2103
            39  C2c C     6.2759   -0.0448
            40  C1a C     6.7138    0.2069
            41  C1a C     6.2759   -0.5552
BOND        41
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   11  13 1 #Up
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   18  20 1
            20   19  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   24  26 1
            26   25  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 2
            32   32  33 1
            33   33  34 2
            34   34  35 1
            35   34  36 1
            36   35  37 1
            37   37  38 1
            38   38  39 2
            39   39  40 1
            40   39  41 1
            41    8  11 1
///
ENTRY       C08612                      Compound
NAME        Cyanidin 3-O-(6''-glucosyl-2''-xylosylgalactoside)
FORMULA     C32H39O20
MASS        743.2035
REMARK
DBLINKS     CAS: 60029-67-6
            PubChem: 10805
            ChEBI: 27898
            3DMET: B02266
            NIKKAJI: J2.766.313C
ATOM        52
            1   C8y C    -0.4483    2.1241
            2   C8y C    -0.4517    1.3276
            3   C8y C     0.2414    2.5069
            4   O2x O    -1.1276    2.5138 #+
            5   O2a O     0.1690    0.8966
            6   C8x C    -1.1345    0.9276
            7   C8x C     0.2414    3.3000
            8   C8x C     0.9276    2.1138
            9   C8y C    -1.8138    2.1276
            10  C1y C     0.1724    0.1345
            11  C8y C    -1.8172    1.3345
            12  C8y C     0.9310    3.7000
            13  C8x C     1.6138    2.5035
            14  C8x C    -2.5069    2.5172
            15  C1y C     0.8517   -0.2586
            16  O2x O    -0.5138   -0.2586
            17  C8y C    -2.5069    0.9310
            18  C8y C     1.6172    3.2966
            19  O1a O     0.9345    4.4724
            20  C8y C    -3.1966    2.1276
            21  O2a O     1.5379    0.1345
            22  C1y C     0.8517   -1.0448
            23  C1y C    -0.5138   -1.0448
            24  C8x C    -3.1966    1.3345
            25  O1a O    -2.5069    0.1379
            26  O1a O     2.3034    3.6931
            27  O1a O    -3.8931    2.5172
            28  C1y C     2.3586    0.6310
            29  C1y C     0.1724   -1.4448
            30  O1a O     1.5345   -1.4448
            31  C1b C    -1.2000   -1.4448
            32  C1y C     2.3586    1.4207
            33  O2x O     3.0483    0.2414
            34  O1a O     0.1724   -2.2310
            35  O2a O    -1.1966   -2.2690
            36  C1y C     3.0483    1.8207
            37  O1a O     1.6759    1.8207
            38  C1x C     3.7310    0.6310
            39  C1y C    -1.1793   -3.2897
            40  C1y C     3.7310    1.4207
            41  O1a O     3.0483    2.6138
            42  O2x O    -1.8586   -3.6862
            43  C1y C    -0.4966   -3.6862
            44  O1a O     4.4172    1.8207
            45  C1y C    -1.8586   -4.4793
            46  C1y C    -0.4966   -4.4793
            47  O1a O     0.1828   -3.2931
            48  C1y C    -1.1793   -4.8724
            49  C1b C    -2.5379   -4.8724
            50  O1a O     0.1828   -4.8724
            51  O1a O    -1.1793   -5.6552
            52  O1a O    -3.2310   -4.4793
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9    10   5 1 #Up
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   14  20 2
            20   15  21 1 #Down
            21   15  22 1
            22   16  23 1
            23   17  24 2
            24   17  25 1
            25   18  26 1
            26   20  27 1
            27   28  21 1 #Up
            28   22  29 1
            29   22  30 1 #Up
            30   23  31 1 #Up
            31   28  32 1
            32   28  33 1
            33   29  34 1 #Up
            34   31  35 1
            35   32  36 1
            36   32  37 1 #Down
            37   33  38 1
            38   39  35 1 #Up
            39   36  40 1
            40   36  41 1 #Up
            41   39  42 1
            42   39  43 1
            43   40  44 1 #Down
            44   42  45 1
            45   43  46 1
            46   43  47 1 #Down
            47   45  48 1
            48   45  49 1 #Up
            49   46  50 1 #Up
            50   48  51 1 #Down
            51   49  52 1
            52    9  11 2
            53   13  18 2
            54   20  24 1
            55   23  29 1
            56   38  40 1
            57   46  48 1
///
ENTRY       C08613                      Compound
NAME        Torulene
FORMULA     C40H54
MASS        534.4226
REMARK
DBLINKS     CAS: 547-23-9
            PubChem: 10806
            KNApSAcK: C00003786
            3DMET: B02267
            NIKKAJI: J674.606C
ATOM        40
            1   C2y C    -4.5448   -0.0345
            2   C1z C    -5.0000    0.2276
            3   C2y C    -4.5448   -0.5621
            4   C2b C    -4.0931    0.2276
            5   C1x C    -5.4552   -0.0345
            6   C1a C    -4.7414    0.6862
            7   C1a C    -5.2690    0.6862
            8   C1x C    -5.0000   -0.8241
            9   C1a C    -4.0897   -0.8241
            10  C2b C    -3.6379   -0.0379
            11  C1x C    -5.4552   -0.5621
            12  C2c C    -3.1828    0.2241
            13  C2b C    -2.7276   -0.0414
            14  C1a C    -3.1828    0.7483
            15  C2b C    -2.2724    0.2207
            16  C2b C    -1.8172   -0.0448
            17  C2c C    -1.3621    0.2172
            18  C2b C    -0.9103   -0.0448
            19  C1a C    -1.3621    0.7448
            20  C2b C    -0.4552    0.2138
            21  C2b C     0.0000   -0.0483
            22  C2b C     0.4552    0.2138
            23  C2c C     0.9103   -0.0517
            24  C2b C     1.3655    0.2103
            25  C1a C     0.9069   -0.5793
            26  C2b C     1.8207   -0.0552
            27  C2b C     2.2724    0.2069
            28  C2c C     2.7276   -0.0586
            29  C2b C     3.1828    0.2034
            30  C1a C     2.7276   -0.5828
            31  C2b C     3.6379   -0.0586
            32  C2b C     4.0931    0.2034
            33  C2c C     4.5483   -0.0621
            34  C2b C     5.0000    0.2000
            35  C1a C     4.5448   -0.5897
            36  C2b C     5.4552   -0.0655
            37  C2b C     5.9103    0.1966
            38  C2c C     6.3655   -0.0690
            39  C1a C     6.8207    0.1931
            40  C1a C     6.3655   -0.5931
BOND        40
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 2
            23   23  24 1
            24   23  25 1
            25   24  26 2
            26   26  27 1
            27   27  28 2
            28   28  29 1
            29   28  30 1
            30   29  31 2
            31   31  32 1
            32   32  33 2
            33   33  34 1
            34   33  35 1
            35   34  36 2
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   38  40 1
            40    8  11 1
///
ENTRY       C08614                      Compound
NAME        Violaxanthin;
            all-trans-Violaxanthin
FORMULA     C40H56O4
MASS        600.4179
REMARK
REACTION    R06947 R06948 R06950 R07178 R07200 R07320
PATHWAY     ko00906  Carotenoid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.10.99.3       1.14.13.90      5.3.99.8        5.3.99.9
DBLINKS     CAS: 126-29-4
            PubChem: 10807
            ChEBI: 35288
            LIPIDMAPS: LMPR01070282
            LipidBank: VCA0060
            KNApSAcK: C00003787
            PDB-CCD: XAT
            3DMET: B02268
            NIKKAJI: J8.626F
ATOM        44
            1   C1z C    40.3448  -16.6167
            2   C1z C    40.3448  -15.2126
            3   O2x O    39.1280  -15.9018
            4   C1z C    41.5617  -17.3144
            5   C2b C    39.1364  -17.3230
            6   C1x C    41.5617  -14.5147
            7   C1a C    39.1280  -14.5063
            8   C1x C    42.7699  -16.6167
            9   C1a C    42.2593  -18.5228
            10  C1a C    40.8554  -18.5228
            11  C2b C    37.9282  -16.6251
            12  C1y C    42.7785  -15.2210
            13  C2c C    36.7197  -17.3144
            14  O1a O    43.9867  -14.4977
            15  C2b C    35.5029  -16.6167
            16  C1a C    36.7113  -18.7185
            17  C2b C    34.2944  -17.3060
            18  C2b C    33.0776  -16.6081
            19  C2c C    31.8694  -17.2973
            20  C2b C    30.6526  -16.5997
            21  C1a C    31.8694  -18.7015
            22  C2b C    29.4441  -17.2889
            23  C2b C    28.2359  -16.5911
            24  C2b C    27.0274  -17.2803
            25  C2c C    25.8106  -16.5827
            26  C2b C    24.6024  -17.2803
            27  C1a C    25.8192  -15.1872
            28  C2b C    23.3940  -16.5827
            29  C2b C    22.1771  -17.2719
            30  C2c C    20.9687  -16.5740
            31  C2b C    19.7518  -17.2633
            32  C1a C    20.9687  -15.1701
            33  C2b C    18.5520  -16.5656
            34  C1z C    17.3352  -17.2633
            35  C1z C    17.3352  -18.6674
            36  O2x O    18.5436  -17.9611
            37  C1z C    16.1270  -16.5656
            38  C1x C    16.1270  -19.3737
            39  C1a C    18.5520  -19.3653
            40  C1x C    14.9015  -17.2633
            41  C1a C    15.4037  -15.3488
            42  C1a C    16.8076  -15.3488
            43  C1y C    14.9015  -18.6674
            44  O1a O    13.6933  -19.3737
BOND        47
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     4   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12   11  13 1
            13   12  14 1 #Up
            14   13  15 2
            15   13  16 1
            16   15  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 2
            20   19  21 1
            21   20  22 1
            22   22  23 2
            23   23  24 1
            24   24  25 2
            25   25  26 1
            26   25  27 1
            27   26  28 2
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32   31  33 2
            33   34  33 1 #Up
            34   34  35 1
            35   34  36 1 #Down
            36   34  37 1
            37   35  38 1
            38   35  39 1 #Up
            39   37  40 1
            40   37  41 1
            41   37  42 1
            42   38  43 1
            43   43  44 1 #Up
            44    2   3 1 #Down
            45    8  12 1
            46   35  36 1 #Down
            47   40  43 1
///
ENTRY       C08615                      Compound
NAME        alpha-Amyrin
FORMULA     C30H50O
MASS        426.3862
REMARK
REACTION    R06471
DBLINKS     CAS: 638-95-9
            PubChem: 10808
            LIPIDMAPS: LMPR0106170001
            LipidBank: SST0135 SST9141
            KNApSAcK: C00003737
            3DMET: B02269
            NIKKAJI: J6.928K
ATOM        31
            1   C1z C    29.4583  -18.4163
            2   C1z C    30.6664  -17.7160
            3   C1y C    28.2502  -17.7043
            4   C1x C    29.4526  -19.8170
            5   C1a C    28.9509  -17.0039
            6   C2y C    30.6839  -16.3210
            7   C1x C    31.8686  -18.4338
            8   C1a C    30.6547  -19.1167
            9   C1z C    27.0364  -18.4046
            10  C1x C    28.2619  -16.3036
            11  C1x C    28.2385  -20.5115
            12  C1y C    31.9036  -15.6440
            13  C2x C    29.4758  -15.6149
            14  C1x C    33.0884  -17.7451
            15  C1y C    27.0304  -19.8053
            16  C1x C    25.8223  -17.6984
            17  C1a C    27.0247  -16.9980
            18  C1z C    33.1001  -16.3560
            19  C1y C    31.9212  -14.2492
            20  C1z C    25.8223  -20.5057
            21  C1x C    24.6026  -18.4046
            22  C1x C    34.3198  -15.6790
            23  C1a C    34.3082  -17.0564
            24  C1y C    33.1410  -13.5665
            25  C1a C    30.9174  -13.2454
            26  C1y C    24.6026  -19.8053
            27  C1a C    26.5110  -21.9296
            28  C1a C    25.1045  -21.7196
            29  C1x C    34.3374  -14.2843
            30  C1a C    33.1293  -12.1598
            31  O1a O    23.3828  -20.4998
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15    9  16 1
            16    9  17 1 #Up
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1
            26   20  27 1
            27   20  28 1
            28   22  29 1
            29   24  30 1 #Down
            30   26  31 1 #Up
            31   10  13 1
            32   11  15 1
            33   14  18 1
            34   21  26 1
            35   24  29 1
///
ENTRY       C08616                      Compound
NAME        beta-Amyrin;
            beta-Amyrenol
FORMULA     C30H50O
MASS        426.3862
REMARK
REACTION    R06469 R06501
PATHWAY     map01062  Biosynthesis of terpenoids and steroids
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 559-70-6
            PubChem: 10809
            LIPIDMAPS: LMPR0106140001
            LipidBank: SST0136 SST9145
            KNApSAcK: C00003738
            3DMET: B02270
            NIKKAJI: J6.490D
ATOM        31
            1   C1z C    29.4642  -18.2238
            2   C1z C    30.7481  -17.5293
            3   C1y C    28.2560  -17.5117
            4   C1x C    29.4642  -19.6246
            5   C1a C    28.8925  -16.8173
            6   C2y C    30.6957  -16.1343
            7   C1x C    31.8805  -18.2414
            8   C1a C    30.6664  -18.9242
            9   C1z C    27.0479  -18.2121
            10  C1x C    28.2677  -16.1110
            11  C1x C    28.2443  -20.3192
            12  C1y C    31.9154  -15.4515
            13  C2x C    29.4875  -15.4282
            14  C1x C    33.1001  -17.5584
            15  C1y C    27.0419  -19.6129
            16  C1x C    25.8338  -17.5060
            17  C1a C    27.0303  -16.8056
            18  C1z C    33.1118  -16.1636
            19  C1x C    31.9330  -14.0567
            20  C1z C    25.8338  -20.3133
            21  C1x C    24.6141  -18.2121
            22  C1x C    34.4017  -15.4866
            23  C1a C    34.3200  -16.8640
            24  C1z C    33.1528  -13.3737
            25  C1y C    24.6141  -19.6129
            26  C1a C    26.3240  -21.8073
            27  C1a C    25.1160  -21.5273
            28  C1x C    34.3493  -14.0916
            29  C1a C    32.4348  -12.1539
            30  C1a C    33.8356  -12.1539
            31  O1a O    23.3943  -20.3075
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15    9  16 1
            16    9  17 1 #Up
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   20  25 1
            25   20  26 1
            26   20  27 1
            27   22  28 1
            28   24  29 1
            29   24  30 1
            30   25  31 1 #Up
            31   10  13 1
            32   11  15 1
            33   14  18 1
            34   21  25 1
            35   24  28 1
///
ENTRY       C08617                      Compound
NAME        Asiatic acid
FORMULA     C30H48O5
MASS        488.3502
REMARK
DBLINKS     CAS: 464-92-6
            PubChem: 10810
            KNApSAcK: C00003739
            PDB-CCD: 0AS
            3DMET: B02271
            NIKKAJI: J11.338G
ATOM        35
            1   C1z C    -0.0621   -0.4690
            2   C1z C     0.6552   -0.0586
            3   C1y C    -0.7759   -0.0483
            4   C1x C    -0.0621   -1.2966
            5   C1a C    -0.0690    0.3621
            6   C2y C     0.6655    0.7655
            7   C1x C     1.3655   -0.4793
            8   C1a C     0.6483   -0.8828
            9   C1z C    -1.4966   -0.4621
            10  C1x C    -0.7690    0.7793
            11  C1x C    -0.7828   -1.7069
            12  C1y C     1.3862    1.1690
            13  C2x C    -0.0483    1.1828
            14  C1x C     2.0828   -0.0759
            15  C1y C    -1.5000   -1.2931
            16  C1x C    -2.2103   -0.0448
            17  C1a C    -1.5035    0.3655
            18  C1z C     2.0931    0.7483
            19  C1y C     1.3966    1.9931
            20  C1z C    -2.2103   -1.7035
            21  C1y C    -2.9276   -0.4621
            22  C1x C     2.8069    1.1483
            23  C6a C     2.8000    0.3345
            24  C1y C     2.1138    2.3966
            25  C1a C     0.8000    2.5828
            26  C1y C    -2.9276   -1.2931
            27  C1b C    -1.8035   -2.4207
            28  C1a C    -2.6310   -2.4207
            29  O1a O    -3.6483   -0.0448
            30  C1x C     2.8207    1.9724
            31  O6a O     3.5172    0.7552
            32  O6a O     2.7966   -0.4966
            33  C1a C     2.1103    3.2241
            34  O1a O    -3.6483   -1.7000
            35  O1a O    -0.9793   -2.4207
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 2
            13    7  14 1
            14    9  15 1
            15    9  16 1
            16    9  17 1 #Up
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   19  25 1 #Up
            25   20  26 1
            26   20  27 1 #Down
            27   20  28 1 #Up
            28   21  29 1 #Down
            29   22  30 1
            30   23  31 1
            31   23  32 2
            32   24  33 1 #Down
            33   26  34 1 #Up
            34   27  35 1
            35   10  13 1
            36   11  15 1
            37   14  18 1
            38   21  26 1
            39   24  30 1
///
ENTRY       C08618                      Compound
NAME        Betulin
FORMULA     C30H50O2
MASS        442.3811
REMARK
DBLINKS     CAS: 473-98-3
            PubChem: 10811
            KNApSAcK: C00003740
            3DMET: B02272
            NIKKAJI: J5.959E
ATOM        32
            1   C1y C    17.6822  -13.7496
            2   C1y C    16.9746  -14.1461
            3   C1z C    18.3898  -14.1668
            4   C1y C    17.6822  -12.9350
            5   C1z C    16.9642  -14.9572
            6   C1x C    16.2704  -13.7323
            7   C1x C    18.3684  -14.9745
            8   C1x C    19.0863  -13.7565
            9   C1b C    19.0898  -14.5710
            10  C1x C    19.0898  -12.9385
            11  C2c C    17.2677  -12.2240
            12  C1z C    16.2566  -15.3613
            13  C1x C    17.6615  -15.3751
            14  C1a C    16.9573  -15.7717
            15  C1x C    15.5628  -14.1358
            16  O1a O    19.9078  -14.5710
            17  C1a C    16.5566  -11.8171
            18  C2a C    17.8443  -11.6440
            19  C1y C    15.5559  -14.9503
            20  C1x C    16.2566  -16.1793
            21  C1a C    16.2497  -14.5434
            22  C1z C    14.8414  -15.3544
            23  C1x C    15.5490  -16.5828
            24  C1y C    14.8379  -16.1724
            25  C1x C    14.1406  -14.9469
            26  C1a C    14.8345  -14.5365
            27  C1z C    14.1406  -16.5793
            28  C1x C    13.4303  -15.3544
            29  C1y C    13.4303  -16.1724
            30  C1a C    13.7234  -17.2835
            31  C1a C    14.5414  -17.2835
            32  O1a O    12.7227  -16.5759
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   12  20 1
            20   12  21 1 #Up
            21   19  22 1
            22   20  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   24  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1
            30   27  31 1
            31   29  32 1 #Up
            32    7  13 1
            33    8  10 1
            34   15  19 1
            35   23  24 1
            36   28  29 1
///
ENTRY       C08619                      Compound
NAME        Betulinic acid
FORMULA     C30H48O3
MASS        456.3603
REMARK
DBLINKS     CAS: 472-15-1
            PubChem: 10812
            KNApSAcK: C00003741
            3DMET: B02273
            NIKKAJI: J11.885K
ATOM        33
            1   C1y C     1.2931    1.0448
            2   C1z C     1.9966    0.6310
            3   C1y C     0.5862    0.6448
            4   C1y C     1.2966    1.8552
            5   C1x C     1.9759   -0.1793
            6   C1x C     2.6966    1.0414
            7   C6a C     2.6897    0.2241
            8   C1z C     0.5759   -0.1621
            9   C1x C    -0.1103    1.0586
            10  C1x C     2.7000    1.8517
            11  C2c C     0.8793    2.5621
            12  C1x C     1.2724   -0.5724
            13  O6a O     3.2586    0.8034
            14  O6a O     2.6862   -0.5862
            15  C1z C    -0.1241   -0.5621
            16  C1a C     0.5690   -0.9690
            17  C1x C    -0.8172    0.6586
            18  C1a C     0.0931    2.7793
            19  C2a C     1.4552    3.1414
            20  C1y C    -0.8241   -0.1517
            21  C1x C    -0.1241   -1.3724
            22  C1a C    -0.1310    0.2552
            23  C1z C    -1.5276   -0.5552
            24  C1x C    -0.8310   -1.7759
            25  C1y C    -1.5310   -1.3655
            26  C1x C    -2.2310   -0.1483
            27  C1a C    -1.5379    0.2586
            28  C1z C    -2.2310   -1.7759
            29  C1x C    -2.9379   -0.5552
            30  C1y C    -2.9379   -1.3655
            31  C1a C    -1.8310   -2.4759
            32  C1a C    -2.6448   -2.4759
            33  O1a O    -3.6414   -1.7690
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    7  13 1
            13    7  14 2
            14    8  15 1
            15    8  16 1 #Down
            16    9  17 1
            17   11  18 1
            18   11  19 2
            19   15  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   20  23 1
            23   21  24 1
            24   23  25 1
            25   23  26 1
            26   23  27 1 #Up
            27   25  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 1
            31   28  32 1
            32   30  33 1 #Up
            33    6  10 1
            34    8  12 1
            35   17  20 1
            36   24  25 1
            37   29  30 1
///
ENTRY       C08620                      Compound
NAME        Cyanidin 3-O-rutinoside;
            Cyanidin 3-O-rhamnosylglucoside
FORMULA     C27H31O15
MASS        595.1663
REMARK
COMMENT     see also: [CPD:C04491]
REACTION    R06818 R06819 R07900
PATHWAY     ko00942  Anthocyanin biosynthesis
ENZYME      2.4.1.116       2.4.1.-
DBLINKS     CAS: 28338-59-2
            PubChem: 10813
            ChEBI: 28064
            KNApSAcK: C00002376
            3DMET: B02274
            NIKKAJI: J231.166F
ATOM        42
            1   C8y C    28.6685  -14.1504
            2   C8y C    28.7326  -15.5428
            3   C8y C    29.8796  -13.4658
            4   O2x O    27.4749  -13.4424 #+
            5   C8x C    27.4632  -16.2273
            6   O2a O    30.0258  -16.3209
            7   C8x C    31.0672  -14.1678
            8   C8x C    29.8796  -12.0850
            9   C8y C    26.2638  -14.1387
            10  C8y C    26.2580  -15.5369
            11  C1y C    31.3655  -17.2218
            12  C8y C    32.2666  -13.4834
            13  C8x C    31.0847  -11.4006
            14  C8x C    25.0587  -13.4366
            15  C8y C    25.0587  -16.2215
            16  O2x O    31.3889  -18.6085
            17  C1y C    32.5942  -16.5725
            18  C8y C    32.2783  -12.1027
            19  O1a O    33.4660  -14.1855
            20  C8y C    23.8535  -14.1387
            21  C8x C    23.8535  -15.5369
            22  O1a O    25.0587  -17.6197
            23  C1y C    32.4948  -19.3455
            24  C1y C    33.7702  -17.3096
            25  O1a O    32.6468  -15.1918
            26  O1a O    33.4835  -11.4123
            27  O1a O    22.6482  -13.4366
            28  C1b C    32.4420  -20.7263
            29  C1y C    33.7176  -18.6962
            30  O1a O    34.9930  -16.6602
            31  O2a O    31.2837  -21.3698
            32  O1a O    34.8876  -19.4392
            33  C1y C    29.9670  -20.5157
            34  C1y C    28.6743  -21.1593
            35  O2x O    29.9498  -19.1292
            36  C1y C    27.5800  -20.4221
            37  O1a O    28.6274  -22.5400
            38  C1y C    28.7739  -18.3920
            39  C1y C    27.5568  -19.0473
            40  O1a O    26.2815  -21.0773
            41  C1a C    28.8265  -17.0053
            42  O1a O    26.3751  -18.6601
BOND        46
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   14  20 2
            20   15  21 2
            21   15  22 1
            22   16  23 1
            23   17  24 1
            24   17  25 1 #Down
            25   18  26 1
            26   20  27 1
            27   23  28 1 #Up
            28   23  29 1
            29   24  30 1 #Up
            30   28  31 1
            31   29  32 1 #Down
            32   33  31 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1 #Down
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Down
            40   38  41 1 #Down
            41   39  42 1 #Up
            42    9  10 2
            43   13  18 1
            44   20  21 1
            45   24  29 1
            46   38  39 1
///
ENTRY       C08621                      Compound
NAME        Dammarenediol-I
FORMULA     C30H52O2
MASS        444.3967
REMARK
DBLINKS     CAS: 14351-28-1
            PubChem: 10814
            KNApSAcK: C00003742
            3DMET: B02275
            NIKKAJI: J20.307F
ATOM        32
            1   C1y C    26.4635  -17.2643
            2   C1z C    27.6497  -17.9596
            3   C1z C    25.2714  -17.9420
            4   C1x C    26.4752  -15.8912
            5   C1z C    28.8358  -17.2818
            6   C1x C    27.6497  -19.3327
            7   C1a C    28.9679  -19.3748
            8   C1y C    25.2656  -19.3210
            9   C1x C    24.0796  -17.2585
            10  C1a C    25.2599  -16.5690
            11  C1x C    27.6730  -15.2134
            12  C1y C    28.8533  -15.9029
            13  C1x C    31.2080  -17.2993
            14  C1a C    29.8741  -18.5091
            15  C1x C    26.4518  -20.0164
            16  C1z C    24.0796  -20.0104
            17  C1x C    22.8875  -17.9420
            18  C1y C    30.0510  -15.2368
            19  C1x C    31.2255  -15.9320
            20  C1y C    22.8875  -19.3210
            21  C1a C    24.7573  -21.4066
            22  C1a C    23.3784  -21.1966
            23  C1d C    30.0452  -13.8636
            24  O1a O    21.6956  -20.0047
            25  C1b C    31.2255  -13.1683
            26  C1a C    28.8475  -13.1683
            27  O1a O    30.0393  -12.4847
            28  C1b C    32.4176  -13.8578
            29  C2b C    33.6036  -13.1626
            30  C2c C    34.7898  -13.8462
            31  C1a C    35.9817  -13.1566
            32  C1a C    34.7955  -15.2251
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   16  21 1
            21   16  22 1
            22   18  23 1
            23   20  24 1 #Up
            24   23  25 1
            25   23  26 1 #Up
            26   23  27 1 #Down
            27   25  28 1
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32    8  15 1
            33   11  12 1
            34   17  20 1
            35   18  19 1
///
ENTRY       C08622                      Compound
NAME        Dipterocarpol
FORMULA     C30H50O2
MASS        442.3811
REMARK
DBLINKS     CAS: 471-69-2
            PubChem: 10815
            KNApSAcK: C00003743
            3DMET: B02276
            NIKKAJI: J12.040E
ATOM        32
            1   C1y C    -0.9862   -0.3172
            2   C1z C    -0.2897   -0.7241
            3   C1z C    -1.6897   -0.7172
            4   C1x C    -0.9793    0.5000
            5   C1z C     0.4138   -0.3276
            6   C1x C    -0.2897   -1.5345
            7   C1a C    -0.2966    0.0897
            8   C1y C    -1.6931   -1.5310
            9   C1x C    -2.3931   -0.3138
            10  C1a C    -1.6965    0.0966
            11  C1x C    -0.2759    0.8966
            12  C1y C     0.4241    0.4862
            13  C1x C     1.8172   -0.3414
            14  C1a C     0.4069   -1.1379
            15  C1x C    -0.9931   -1.9414
            16  C1z C    -2.3931   -1.9379
            17  C1x C    -3.0966   -0.7172
            18  C1y C     1.1276    0.8828
            19  C1x C     1.8276    0.4690
            20  C5x C    -3.0966   -1.5310
            21  C1a C    -2.8069   -2.6379
            22  C1a C    -1.9931   -2.6379
            23  C1d C     1.1241    1.6965
            24  O5x O    -3.8034   -1.9379
            25  C1b C     1.8276    2.1000
            26  C1a C     0.4207    2.1034
            27  O1a O     1.1207    2.5103
            28  C1b C     2.5276    1.6931
            29  C2b C     3.2345    2.0966
            30  C2c C     3.9345    1.6897
            31  C1a C     4.6379    2.0931
            32  C1a C     3.9310    0.8759
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   16  21 1
            21   16  22 1
            22   18  23 1
            23   20  24 2
            24   23  25 1
            25   23  26 1 #Down
            26   23  27 1 #Up
            27   25  28 1
            28   28  29 1
            29   29  30 2
            30   30  31 1
            31   30  32 1
            32    8  15 1
            33   11  12 1
            34   17  20 1
            35   18  19 1
///
ENTRY       C08623                      Compound
NAME        alpha-Elemolic acid
FORMULA     C30H48O3
MASS        456.3603
REMARK
DBLINKS     CAS: 28282-27-1
            PubChem: 10816
            KNApSAcK: C00003744
            3DMET: B02277
            NIKKAJI: J126.615B
ATOM        33
            1   C1z C     0.4276   -0.4276
            2   C2y C    -0.2759   -0.8276
            3   C1z C     0.4345    0.3793
            4   C1x C     1.8310   -0.4379
            5   C1a C     0.4207   -1.2414
            6   C2y C    -0.9759   -0.4172
            7   C1x C    -0.2759   -1.6379
            8   C1y C     1.1379    0.7828
            9   C1x C    -0.2621    0.7931
            10  C1a C     0.4276    1.1931
            11  C1x C     1.8345    0.3724
            12  C1z C    -1.6793   -0.8207
            13  C1x C    -0.9690    0.3931
            14  C1x C    -0.9828   -2.0414
            15  C1c C     1.1345    1.5931
            16  C1y C    -1.6828   -1.6310
            17  C1x C    -2.3828   -0.4138
            18  C1a C    -1.6862   -0.0069
            19  C1b C     1.8276    2.0000
            20  C6a C     0.4241    1.9931
            21  C1z C    -2.3828   -2.0414
            22  C1x C    -3.0862   -0.8207
            23  C1b C     2.5345    1.6000
            24  O6a O    -0.2793    1.6000
            25  O6a O     0.4207    2.8103
            26  C1y C    -3.0862   -1.6310
            27  C1a C    -1.9828   -2.7414
            28  C1a C    -2.7966   -2.7414
            29  C2b C     3.2345    2.0035
            30  O1a O    -3.7931   -2.0345
            31  C2c C     3.9345    1.6035
            32  C1a C     4.6379    2.0069
            33  C1a C     3.9345    0.7897
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   12  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   15  19 1
            19   15  20 1 #Up
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   21  27 1
            27   21  28 1
            28   23  29 1
            29   26  30 1 #Down
            30   29  31 2
            31   31  32 1
            32   31  33 1
            33    8  11 1
            34    9  13 1
            35   14  16 1
            36   22  26 1
///
ENTRY       C08624                      Compound
NAME        Euphol
FORMULA     C30H50O
MASS        426.3862
REMARK
REACTION    R08376 R08377
PATHWAY     map01062  Biosynthesis of terpenoids and steroids
DBLINKS     CAS: 514-47-6
            PubChem: 10817
            KNApSAcK: C00003745
            3DMET: B02278
            NIKKAJI: J14.838E
ATOM        31
            1   C2y C    27.6795  -18.1001
            2   C1z C    28.8629  -17.4298
            3   C2y C    26.4961  -17.4064
            4   C1x C    27.6795  -19.4701
            5   C1z C    28.8746  -16.0481
            6   C1x C    31.3230  -17.4529
            7   C1a C    28.8512  -18.8055
            8   C1z C    25.3010  -18.0884
            9   C1x C    26.5078  -16.0306
            10  C1x C    26.4844  -20.1580
            11  C1y C    30.0813  -15.3777
            12  C1x C    27.7028  -15.3602
            13  C1a C    28.8686  -14.6782
            14  C1x C    31.2647  -16.0773
            15  C1y C    25.2951  -19.4584
            16  C1x C    24.1117  -17.4005
            17  C1a C    25.2894  -16.7126
            18  C1c C    30.0696  -14.0020
            19  C1z C    24.1117  -20.1521
            20  C1x C    22.9226  -18.0884
            21  C1b C    31.2471  -13.3141
            22  C1a C    28.8686  -13.3141
            23  C1y C    22.9226  -19.4584
            24  C1a C    24.7938  -21.5455
            25  C1a C    23.4181  -21.3355
            26  C1b C    32.4364  -13.9960
            27  O1a O    21.7332  -20.1404
            28  C2b C    33.6198  -13.3081
            29  C2c C    34.8032  -13.9903
            30  C1a C    35.9924  -13.2965
            31  C1a C    34.8032  -15.3661
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   11  18 1
            18   15  19 1
            19   16  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   19  24 1
            24   19  25 1
            25   21  26 1
            26   23  27 1 #Up
            27   26  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31    9  12 1
            32   10  15 1
            33   11  14 1
            34   20  23 1
///
ENTRY       C08625                      Compound
NAME        Fernene
FORMULA     C30H50
MASS        410.3913
REMARK
DBLINKS     CAS: 1615-99-2
            PubChem: 10818
            KNApSAcK: C00003746
            3DMET: B02279
            NIKKAJI: J17.075E
ATOM        30
            1   C1z C     0.4310   -0.0034
            2   C1z C     0.4414    0.8034
            3   C1y C    -0.2690   -0.4103
            4   C1x C     1.1310   -0.4207
            5   C1a C     0.4241   -0.8138
            6   C1y C     1.1448    1.2000
            7   C1x C    -0.2552    1.2103
            8   C1a C     0.4379    1.6172
            9   C2y C    -0.9690    0.0034
            10  C1x C    -0.2690   -1.2207
            11  C1x C     1.8310   -0.0207
            12  C1z C     1.8483    0.7862
            13  C1x C     1.1483    2.0138
            14  C2x C    -0.9621    0.8138
            15  C1z C    -1.6724   -0.4000
            16  C1x C    -0.9759   -1.6207
            17  C1y C     2.5448    1.1966
            18  C1a C     1.8414    1.6000
            19  C1x C     2.5483    2.0103
            20  C1y C    -1.6759   -1.2138
            21  C1x C    -2.3759    0.0069
            22  C1a C    -1.6793    0.4103
            23  C1c C     2.7517    0.4103
            24  C1z C    -2.3759   -1.6172
            25  C1x C    -3.0793   -0.4000
            26  C1a C     2.3414   -0.2897
            27  C1a C     3.5379    0.2034
            28  C1x C    -3.0793   -1.2138
            29  C1a C    -1.9759   -2.3207
            30  C1a C    -2.7897   -2.3207
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 1
            19   15  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   17  23 1 #Down
            23   20  24 1
            24   21  25 1
            25   23  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1
            29   24  30 1
            30    9  14 2
            31   11  12 1
            32   16  20 1
            33   17  19 1
            34   25  28 1
///
ENTRY       C08626                      Compound
NAME        Friedelin
FORMULA     C30H50O
MASS        426.3862
REMARK
DBLINKS     CAS: 559-74-0
            PubChem: 10819
            LipidBank: SST0230
            KNApSAcK: C00003747
            3DMET: B02280
            NIKKAJI: J17.557I
ATOM        31
            1   C1z C     0.5966   -0.1483
            2   C1z C     0.6069    0.6759
            3   C1y C    -0.1207   -0.5621
            4   C1x C     1.3069   -0.5724
            5   C1a C     0.5897   -0.9724
            6   C1y C     1.3276    1.0759
            7   C1x C    -0.1069    1.0931
            8   C1a C     0.6000    1.5069
            9   C1z C    -0.8345   -0.1379
            10  C1x C    -0.1207   -1.3897
            11  C1x C     2.0276   -0.1655
            12  C1z C     2.0345    0.6586
            13  C1x C     1.3379    1.9000
            14  C1x C    -0.8276    0.6862
            15  C1y C    -1.5552   -0.5517
            16  C1a C    -0.8414   -0.9655
            17  C1x C    -0.8414   -1.7966
            18  C1x C     2.7552    1.0586
            19  C1a C     2.7483    0.2414
            20  C1z C     2.0586    2.3034
            21  C1z C    -1.5586   -1.3828
            22  C1x C    -2.2655   -0.1379
            23  C1x C     2.7655    1.8828
            24  C1a C     1.6345    3.0276
            25  C1a C     2.4655    3.0276
            26  C1y C    -2.2655   -1.7931
            27  C1a C    -1.5655   -2.2069
            28  C1x C    -2.9862   -0.5517
            29  C5x C    -2.9862   -1.3828
            30  C1a C    -2.2724   -2.6241
            31  O5x O    -3.7069   -1.7897
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   15  21 1
            21   15  22 1
            22   18  23 1
            23   20  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 1 #Up
            27   22  28 1
            28   26  29 1
            29   26  30 1 #Up
            30   29  31 2
            31    9  14 1
            32   11  12 1
            33   17  21 1
            34   20  23 1
            35   28  29 1
///
ENTRY       C08627                      Compound
NAME        Hopane-29-acetate
FORMULA     C32H54O2
MASS        470.4124
REMARK
REACTION    R08535
PATHWAY     map01062  Biosynthesis of terpenoids and steroids
            ko01110  Biosynthesis of secondary metabolites
DBLINKS     CAS: 58193-25-2
            PubChem: 10820
            LIPIDMAPS: LMPR04000003
            KNApSAcK: C00003748
            3DMET: B05270
            NIKKAJI: J294.466I
ATOM        34
            1   C1y C    -1.4103    0.2138
            2   C1z C    -0.7069   -0.2000
            3   C1z C    -2.1207   -0.1897
            4   C1x C    -1.4034    1.0276
            5   C1z C    -0.0034    0.2034
            6   C1x C    -0.7069   -1.0138
            7   C1a C    -0.7172    0.6207
            8   C1y C    -2.1241   -1.0069
            9   C1x C    -2.8241    0.2172
            10  C1a C    -2.1276    0.6241
            11  C1x C    -0.6931    1.4310
            12  C1y C     0.0069    1.0172
            13  C1x C     0.6931   -0.2103
            14  C1a C    -0.0103   -0.6069
            15  C1x C    -1.4172   -1.4207
            16  C1z C    -2.8241   -1.4172
            17  C1x C    -3.5310   -0.1897
            18  C1z C     0.7103    1.4138
            19  C1x C     1.4034    0.1862
            20  C1x C    -3.5310   -1.0069
            21  C1a C    -3.2414   -2.1207
            22  C1a C    -2.4241   -2.1207
            23  C1y C     1.4207    1.0000
            24  C1x C     0.7103    2.2310
            25  C1a C     0.7103    0.6000
            26  C1y C     2.1172    1.4103
            27  C1x C     2.1241    2.2276
            28  C1c C     2.3241    0.6241
            29  C1b C     3.0345    0.2172
            30  C1a C     1.6172    0.2207
            31  O7a O     3.0345   -0.5966
            32  C7a C     3.7379   -1.0000
            33  C1a C     3.7379   -1.8103
            34  O6a O     4.4414   -0.5862
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   16  21 1
            21   16  22 1
            22   18  23 1
            23   18  24 1
            24   18  25 1 #Down
            25   23  26 1
            26   24  27 1
            27   26  28 1 #Down
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34    8  15 1
            35   11  12 1
            36   17  20 1
            37   19  23 1
            38   26  27 1
///
ENTRY       C08628                      Compound
NAME        Lupeol
FORMULA     C30H50O
MASS        426.3862
REMARK
REACTION    R06466
PATHWAY     map01062  Biosynthesis of terpenoids and steroids
DBLINKS     CAS: 545-47-1
            PubChem: 10821
            LIPIDMAPS: LMPR0106130001
            KNApSAcK: C00003749
            3DMET: B02281
            NIKKAJI: J6.423H
ATOM        31
            1   C1z C    30.6618  -17.8563
            2   C1y C    30.6794  -16.4834
            3   C1z C    29.4759  -18.5339
            4   C1x C    31.8419  -18.5514
            5   C1a C    30.6501  -19.2290
            6   C1y C    31.8770  -15.8174
            7   C1x C    29.4993  -15.7883
            8   C1y C    28.2959  -17.8387
            9   C1x C    29.4759  -19.9067
            10  C1a C    28.8342  -17.1494
            11  C1x C    33.0335  -17.8797
            12  C1z C    33.0686  -16.5127
            13  C1y C    31.8827  -14.4330
            14  C1x C    28.3017  -16.4600
            15  C1z C    27.0984  -18.5223
            16  C1x C    28.2843  -20.5960
            17  C1x C    34.2545  -15.8234
            18  C1a C    34.2370  -17.2020
            19  C1x C    34.2604  -14.4447
            20  C2c C    31.8648  -13.1011
            21  C1y C    27.0925  -19.8950
            22  C1x C    25.9125  -17.8387
            23  C1a C    27.0867  -17.1436
            24  C1a C    30.6672  -12.4058
            25  C2a C    32.8402  -12.1197
            26  C1z C    25.9125  -20.5903
            27  C1x C    24.7149  -18.5223
            28  C1y C    24.7149  -19.8950
            29  C1a C    26.7242  -22.1261
            30  C1a C    25.2056  -21.7761
            31  O1a O    23.5174  -20.5843
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Down
            20   15  21 1
            21   15  22 1
            22   15  23 1 #Up
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 1
            27   26  28 1
            28   26  29 1
            29   26  30 1
            30   28  31 1 #Up
            31    8  14 1
            32   11  12 1
            33   16  21 1
            34   17  19 1
            35   27  28 1
///
ENTRY       C08629                      Compound
NAME        Cyanidin 3,5,3'-tri-O-glucoside
FORMULA     C33H41O21
MASS        773.214
REMARK
DBLINKS     CAS: 88110-66-1
            PubChem: 10822
            ChEBI: 28215
            KNApSAcK: C00002377
            3DMET: B02282
            NIKKAJI: J2.766.334F
ATOM        54
            1   C8y C     0.4828    0.3310
            2   C8y C     0.4793   -0.4897
            3   C8y C     1.1931    0.7414
            4   O2x O    -0.2276    0.7483 #+
            5   C8x C    -0.2345   -0.8931
            6   O2a O     1.1862   -0.9000
            7   C8x C     1.1966    1.5621
            8   C8x C     1.9000    0.3241
            9   C8y C    -0.9414    0.3379
            10  C8y C    -0.9414   -0.4828
            11  C1y C     2.0310   -1.3345
            12  C8y C     1.9069    1.9655
            13  C8x C     2.6138    0.7345
            14  C8x C    -1.6517    0.7517
            15  C8y C    -1.6517   -0.8897
            16  O2x O     2.0621   -2.1517
            17  C1y C     2.7276   -0.8966
            18  O2a O     1.9069    2.7897
            19  C8y C     2.6172    1.5552
            20  C8y C    -2.3621    0.3379
            21  O2a O    -1.6483   -1.7069
            22  C8x C    -2.3621   -0.4828
            23  C1y C     2.7862   -2.5345
            24  C1y C     3.4517   -1.2828
            25  O1a O     2.6966   -0.0759
            26  C1y C     1.0862    3.3241
            27  O1a O     3.3276    1.9586
            28  O1a O    -3.0724    0.7517
            29  C1y C    -2.4345   -2.2310
            30  C1y C     3.4793   -2.1034
            31  C1b C     2.8172   -3.3552
            32  O1a O     4.1448   -0.8448
            33  O2x O     1.0724    4.1379
            34  C1y C     0.3828    2.9000
            35  O2x O    -3.1414   -1.8241
            36  C1y C    -2.4345   -3.0517
            37  O1a O     4.2034   -2.4862
            38  O1a O     2.1207   -3.7931
            39  C1y C     0.3552    4.5345
            40  C1y C    -0.3310    3.2966
            41  O1a O     0.4000    2.0793
            42  C1y C    -3.8552   -2.2310
            43  C1y C    -3.1414   -3.4655
            44  O1a O    -1.7241   -3.4655
            45  C1y C    -0.3483    4.1138
            46  C1b C     0.3414    5.3552
            47  O1a O    -1.0345    2.8724
            48  C1y C    -3.8552   -3.0517
            49  C1b C    -4.5655   -1.8241
            50  O1a O    -3.1414   -4.2862
            51  O1a O    -1.0655    4.5103
            52  O1a O     1.0414    5.7828
            53  O1a O    -4.5655   -3.4655
            54  O1a O    -5.2759   -2.2310
BOND        59
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   14  20 2
            20   15  21 1
            21   15  22 2
            22   16  23 1
            23   17  24 1
            24   17  25 1 #Down
            25   26  18 1 #Up
            26   19  27 1
            27   20  28 1
            28   29  21 1 #Up
            29   23  30 1
            30   23  31 1 #Up
            31   24  32 1 #Up
            32   26  33 1
            33   26  34 1
            34   29  35 1
            35   29  36 1
            36   30  37 1 #Down
            37   31  38 1
            38   33  39 1
            39   34  40 1
            40   34  41 1 #Down
            41   35  42 1
            42   36  43 1
            43   36  44 1 #Down
            44   39  45 1
            45   39  46 1 #Up
            46   40  47 1 #Up
            47   42  48 1
            48   42  49 1 #Up
            49   43  50 1 #Up
            50   45  51 1 #Down
            51   46  52 1
            52   48  53 1 #Down
            53   49  54 1
            54    9  10 2
            55   13  19 2
            56   20  22 1
            57   24  30 1
            58   40  45 1
            59   43  48 1
///
ENTRY       C08630                      Compound
NAME        Lupeol acetate;
            3-Acetyllupeol
FORMULA     C32H52O2
MASS        468.3967
REMARK
DBLINKS     CAS: 1617-68-1
            PubChem: 10823
            LIPIDMAPS: LMPR0106130002
            KNApSAcK: C00003750
            3DMET: B02283
            NIKKAJI: J145.292D
ATOM        34
            1   C1z C    31.8206  -17.5507
            2   C1y C    31.8323  -16.1728
            3   C1z C    30.6295  -18.2279
            4   C1x C    32.9942  -18.2454
            5   C1a C    31.8089  -18.9169
            6   C1y C    33.0233  -15.5130
            7   C1x C    30.6528  -15.4839
            8   C1y C    29.4502  -17.5330
            9   C1x C    30.6295  -19.5999
            10  C1a C    30.1988  -16.8441
            11  C1x C    34.2551  -17.5681
            12  C1z C    34.2085  -16.2078
            13  C1y C    33.0233  -14.1410
            14  C1x C    29.4619  -16.1551
            15  C1z C    28.2533  -18.2103
            16  C1x C    29.4385  -20.2831
            17  C1x C    35.3997  -15.5189
            18  C1a C    35.3820  -16.8851
            19  C1x C    35.3997  -14.1467
            20  C2c C    33.0803  -12.8039
            21  C1y C    28.2474  -19.5883
            22  C1x C    27.0681  -17.5273
            23  C1a C    28.3056  -16.8384
            24  C1a C    31.9586  -12.0171
            25  C2a C    34.1951  -12.0325
            26  C1z C    27.0681  -20.2772
            27  C1x C    25.8653  -18.2103
            28  C1y C    25.8653  -19.5883
            29  C1a C    26.3616  -21.4623
            30  C1a C    27.8791  -21.8115
            31  O7a O    24.6743  -20.2714
            32  C7a C    23.4774  -19.5825
            33  C1a C    22.2863  -20.2655
            34  O6a O    23.4714  -18.2046
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1 #Down
            20   15  21 1
            21   15  22 1
            22   15  23 1 #Up
            23   20  24 1
            24   20  25 2
            25   21  26 1
            26   22  27 1
            27   26  28 1
            28   26  29 1
            29   26  30 1
            30   28  31 1 #Up
            31   31  32 1
            32   32  33 1
            33   32  34 2
            34    8  14 1
            35   11  12 1
            36   16  21 1
            37   17  19 1
            38   27  28 1
///
ENTRY       C08631                      Compound
NAME        Messagenin
FORMULA     C29H48O3
MASS        444.3603
REMARK
DBLINKS     CAS: 18211-63-7
            PubChem: 10824
            KNApSAcK: C00003751
            3DMET: B02284
            NIKKAJI: J612.396A
ATOM        32
            1   C1y C    45.0800  -38.6519
            2   C1y C    43.8914  -39.3186
            3   C1z C    46.2630  -39.3477
            4   C1y C    45.0860  -37.2891
            5   C1z C    43.8741  -40.6814
            6   C1x C    42.7202  -38.6287
            7   C1x C    46.2282  -40.7046
            8   C1x C    47.4401  -38.6635
            9   C1b C    47.4458  -40.0321
            10  C1x C    47.4458  -37.2951
            11  C5a C    44.7264  -35.9614
            12  C1z C    42.6969  -41.3541
            13  C1x C    45.0511  -41.3713
            14  C1a C    43.8625  -42.0381
            15  C1x C    41.5374  -39.2954
            16  O1a O    48.6229  -39.3361
            17  C1a C    43.3985  -35.5961
            18  O5a O    45.6947  -34.9874
            19  C1y C    41.5257  -40.6639
            20  C1x C    42.6969  -42.7166
            21  C1a C    42.6844  -39.9798
            22  C1z C    40.3371  -41.3425
            23  C1x C    41.5141  -43.4007
            24  C1y C    40.3313  -42.7049
            25  C1x C    39.1598  -40.6583
            26  C1a C    40.3255  -39.9740
            27  C1z C    39.1598  -43.3951
            28  C1x C    37.9712  -41.3425
            29  C1y C    37.9712  -42.7049
            30  C1a C    39.7572  -44.8501
            31  C1a C    38.4583  -44.9206
            32  O1a O    36.7883  -43.3835
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    9  16 1
            16   11  17 1
            17   11  18 2
            18   12  19 1
            19   12  20 1
            20   12  21 1 #Up
            21   19  22 1
            22   20  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   24  27 1
            27   25  28 1
            28   27  29 1
            29   27  30 1
            30   27  31 1
            31   29  32 1 #Up
            32    7  13 1
            33    8  10 1
            34   15  19 1
            35   23  24 1
            36   28  29 1
///
ENTRY       C08632                      Compound
NAME        Papyriferic acid
FORMULA     C35H56O8
MASS        604.3975
REMARK
DBLINKS     CAS: 78782-15-7
            PubChem: 10825
            KNApSAcK: C00003752
            3DMET: B02285
            NIKKAJI: J413.548B
ATOM        43
            1   C1y C     1.4690    0.1586
            2   C1z C     1.4655   -0.6552
            3   C1y C     2.1724    0.5621
            4   C1y C     0.7690    0.5690
            5   C1z C     0.7552   -1.0448
            6   C1x C     2.8690   -0.6621
            7   C1a C     1.4586   -1.4621
            8   C1z C     2.1690    1.3897
            9   C1x C     2.8724    0.1517
            10  C1x C     0.0655    0.1690
            11  O7a O     0.7759    1.3966
            12  C1y C     0.0586   -0.6379
            13  C1x C     0.7552   -1.8552
            14  C1a C     0.7483   -0.2310
            15  O2x O     1.9138    2.1724
            16  C1x C     2.9931    1.3897
            17  C1a C     1.4448    1.8000
            18  C7a C     0.0621    1.8138
            19  C1z C    -0.6345   -1.0379
            20  C1x C     0.0517   -2.2552
            21  C1y C     2.5793    2.6586
            22  C1x C     3.2483    2.1724
            23  C1a C    -0.6552    1.4069
            24  O6a O     0.0690    2.6448
            25  C1y C    -0.6379   -1.8483
            26  C1x C    -1.3345   -0.6379
            27  C1a C    -0.6414   -0.2241
            28  C1d C     2.5655    3.4897
            29  C1z C    -1.3345   -2.2517
            30  C1x C    -2.0379   -1.0379
            31  C1a C     3.2759    3.9172
            32  C1a C     1.8448    3.8931
            33  O1a O     2.5552    4.3172
            34  C1y C    -2.0379   -1.8483
            35  C1a C    -1.7483   -2.9483
            36  C1a C    -0.9828   -2.9483
            37  O7a O    -2.7448   -2.2483
            38  C7a C    -3.4379   -1.8448
            39  C1b C    -4.1379   -2.2448
            40  O6a O    -3.4379   -1.0379
            41  C6a C    -4.8345   -1.8414
            42  O6a O    -5.5345   -2.2379
            43  O6a O    -4.8310   -1.0310
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Up
            14    8  15 1 #Up
            15    8  16 1
            16    8  17 1 #Down
            17   11  18 1
            18   12  19 1
            19   13  20 1
            20   15  21 1
            21   16  22 1
            22   18  23 1
            23   18  24 2
            24   19  25 1
            25   19  26 1
            26   19  27 1 #Up
            27   21  28 1 #Up
            28   25  29 1
            29   26  30 1
            30   28  31 1
            31   28  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1
            35   29  36 1
            36   34  37 1 #Down
            37   37  38 1
            38   38  39 1
            39   38  40 2
            40   39  41 1
            41   41  42 1
            42   41  43 2
            43    6   9 1
            44   10  12 1
            45   20  25 1
            46   21  22 1
            47   30  34 1
///
ENTRY       C08633                      Compound
NAME        Pristimerin
FORMULA     C30H40O4
MASS        464.2927
REMARK
DBLINKS     CAS: 1258-84-0
            PubChem: 10826
            KNApSAcK: C00003753
            3DMET: B02286
            NIKKAJI: J14.371E
ATOM        34
            1   C1z C     0.4207   -0.5172
            2   C1z C     0.4310    0.3069
            3   C2y C    -0.2966   -0.9241
            4   C1x C     1.1276   -0.9379
            5   C1a C     0.4138   -1.3414
            6   C1y C     1.1517    0.7138
            7   C1x C    -0.2828    0.7276
            8   C1a C     0.4241    1.1379
            9   C1z C    -1.0103   -0.5069
            10  C2x C    -0.2966   -1.7517
            11  C1x C     1.8448   -0.5345
            12  C1z C     1.8552    0.2897
            13  C1x C     1.1621    1.5379
            14  C1x C    -1.0035    0.3172
            15  C2y C    -1.7310   -0.9172
            16  C1a C    -1.0172   -1.3345
            17  C2x C    -1.0172   -2.1655
            18  C1x C     2.5724    0.6931
            19  C1a C     2.5655   -0.1207
            20  C1z C     1.8759    1.9345
            21  C2y C    -1.7345   -1.7483
            22  C2x C    -2.4448   -0.5069
            23  C1x C     2.5862    1.5172
            24  C7a C     2.0931    2.7414
            25  C1a C     1.2897    2.5276
            26  C2y C    -2.4448   -2.1621
            27  C5x C    -3.1655   -0.9172
            28  O7a O     2.8103    3.1586
            29  O6a O     1.6724    3.4621
            30  C2y C    -3.1655   -1.7483
            31  C1a C    -2.4448   -2.9931
            32  O5x O    -3.8862   -0.5034
            33  C1a C     3.5207    2.7414
            34  O1a O    -3.8862   -2.1655
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 2
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   15  21 1
            21   15  22 2
            22   18  23 1
            23   20  24 1 #Down
            24   20  25 1 #Up
            25   21  26 1
            26   22  27 1
            27   24  28 1
            28   24  29 2
            29   26  30 2
            30   26  31 1
            31   27  32 2
            32   28  33 1
            33   30  34 1
            34    9  14 1
            35   11  12 1
            36   17  21 2
            37   20  23 1
            38   27  30 1
///
ENTRY       C08634                      Compound
NAME        Sapelin A
FORMULA     C30H50O4
MASS        474.3709
REMARK
DBLINKS     CAS: 26790-93-2
            PubChem: 10827
            KNApSAcK: C00003754
            3DMET: B02287
            NIKKAJI: J17.330D
ATOM        34
            1   C1z C    30.6612  -19.4500
            2   C2y C    29.4699  -20.1274
            3   C1z C    30.6729  -18.0718
            4   C1x C    33.0495  -19.4617
            5   C1a C    30.6553  -20.8281
            6   C1y C    28.2845  -19.4266
            7   C2x C    29.4699  -21.4997
            8   C1y C    31.8700  -17.3887
            9   C1x C    29.4933  -17.3828
            10  C1a C    30.6612  -16.6996
            11  C1x C    33.0612  -18.0835
            12  C1z C    27.0933  -20.1099
            13  C1x C    28.2962  -18.0544
            14  C1x C    28.2728  -22.1771
            15  C1y C    31.8641  -16.0106
            16  C1y C    27.0874  -21.4881
            17  C1x C    25.9019  -19.4209
            18  C1a C    27.0816  -18.7375
            19  C1x C    33.0495  -15.3215
            20  C1x C    30.6612  -15.3332
            21  C1z C    25.9019  -22.1712
            22  C1x C    24.7108  -20.1099
            23  C1y C    33.0378  -13.9434
            24  O2x O    30.6553  -13.9550
            25  C1y C    24.7108  -21.4881
            26  C1a C    25.1954  -23.3742
            27  C1a C    26.5209  -23.3742
            28  C1y C    31.8467  -13.2602
            29  O1a O    34.2349  -13.2426
            30  O1a O    23.5137  -22.1654
            31  C1d C    31.8350  -11.8762
            32  C1a C    30.6379  -11.1930
            33  C1a C    33.0204  -11.1871
            34  O1a O    31.8290  -10.5039
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   12  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   20  24 1
            24   21  25 1
            25   21  26 1
            26   21  27 1
            27   23  28 1
            28   23  29 1 #Down
            29   25  30 1 #Down
            30   28  31 1 #Up
            31   31  32 1
            32   31  33 1
            33   31  34 1
            34    8  11 1
            35    9  13 1
            36   14  16 1
            37   22  25 1
            38   24  28 1
///
ENTRY       C08635                      Compound
NAME        Taccalonolide A
FORMULA     C36H46O14
MASS        702.2888
REMARK
DBLINKS     CAS: 108885-68-3
            PubChem: 10828
            KNApSAcK: C00003756
            3DMET: B02288
            NIKKAJI: J1.934.836I
ATOM        50
            1   C1z C     0.2828    0.1552
            2   C1y C     0.2759   -0.6586
            3   C1y C     0.9966    0.5517
            4   C1y C    -0.4172    0.5586
            5   C1a C     0.2793    0.9690
            6   C1y C    -0.4276   -1.0586
            7   C1y C     1.6897   -0.6724
            8   C1y C     1.6897    0.1414
            9   C1y C     1.0035    1.3655
            10  C1y C    -1.1207    0.1586
            11  O7a O    -0.4241    1.3724
            12  C1y C    -1.1241   -0.6483
            13  C1y C    -0.4276   -1.8690
            14  O7a O     2.3862   -1.0793
            15  C1z C     2.3966    0.5379
            16  C2x C     1.7103    1.7586
            17  C1a C     0.4379    1.7035
            18  O7a O    -1.8241    0.5690
            19  C7a C    -0.4621    2.1862
            20  C1z C    -1.8310   -1.0586
            21  C5x C    -1.1241   -2.2724
            22  O1a O     0.2724   -2.2724
            23  C7a C     2.3828   -1.9103
            24  C2y C     2.4069    1.3483
            25  C1z C     3.7897    0.5172
            26  C1a C     2.3862   -0.2690
            27  C7a C    -1.8241    1.3828
            28  C1a C     0.2207    2.6276
            29  O6a O    -1.1793    2.5586
            30  C1y C    -2.5310   -0.6483
            31  C1y C    -1.8310   -1.8690
            32  C1a C    -1.8379   -0.2448
            33  O5x O    -1.1345   -3.0897
            34  C1a C     3.0966   -2.3241
            35  O6a O     1.6621   -2.3172
            36  O7x O     3.1069    1.7448
            37  C7x C     3.8034    1.3310
            38  C1a C     4.4897    0.1103
            39  O1a O     3.7828   -0.2966
            40  C1a C    -2.5207    1.7862
            41  O6a O    -1.1207    1.7897
            42  C1y C    -3.2379   -1.0517
            43  O7a O    -2.5276    0.1621
            44  C1x C    -2.5310   -2.2724
            45  O6a O     4.5138    1.7241
            46  C1y C    -3.2379   -1.8690
            47  O2x O    -3.9483   -1.4621
            48  C7a C    -3.2379    0.5655
            49  C1a C    -3.9414    0.1621
            50  O6a O    -3.2414    1.3828
BOND        56
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    7  14 1 #Down
            14    8  15 1
            15    9  16 1
            16    9  17 1 #Down
            17   10  18 1 #Down
            18   11  19 1
            19   12  20 1
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1
            23   15  24 1
            24   15  25 1
            25   15  26 1 #Up
            26   18  27 1
            27   19  28 1
            28   19  29 2
            29   20  30 1
            30   20  31 1
            31   20  32 1 #Up
            32   21  33 2
            33   23  34 1
            34   23  35 2
            35   24  36 1
            36   25  37 1
            37   25  38 1 #Down
            38   25  39 1 #Up
            39   27  40 1
            40   27  41 2
            41   30  42 1
            42   30  43 1 #Down
            43   31  44 1
            44   37  45 2
            45   42  46 1
            46   42  47 1
            47   43  48 1
            48   48  49 1
            49   48  50 2
            50    7   8 1
            51   10  12 1
            52   16  24 2
            53   21  31 1
            54   36  37 1
            55   44  46 1
            56   46  47 1
///
ENTRY       C08636                      Compound
NAME        Taraxasterol
FORMULA     C30H50O
MASS        426.3862
REMARK
DBLINKS     CAS: 1059-14-9
            PubChem: 10829
            LIPIDMAPS: LMPR0106150001
            KNApSAcK: C00003757
            3DMET: B02289
            NIKKAJI: J7.231A
ATOM        31
            1   C1z C    -0.0034   -0.5345
            2   C1z C     0.7103   -0.1241
            3   C1y C    -0.7172   -0.1138
            4   C1x C    -0.0034   -1.3621
            5   C1a C    -0.0138    0.2966
            6   C1y C     0.7207    0.7000
            7   C1x C     1.4207   -0.5448
            8   C1a C     0.7034   -0.9483
            9   C1z C    -1.4345   -0.5276
            10  C1x C    -0.7103    0.7138
            11  C1x C    -0.7241   -1.7724
            12  C1y C     1.4414    1.1035
            13  C1x C     0.0069    1.1172
            14  C1x C     2.1414   -0.1414
            15  C1y C    -1.4379   -1.3586
            16  C1x C    -2.1517   -0.1103
            17  C1a C    -1.4414    0.3000
            18  C1z C     2.1483    0.6828
            19  C1y C     1.4517    1.9276
            20  C1z C    -2.1517   -1.7690
            21  C1x C    -2.8724   -0.5276
            22  C1x C     2.8690    1.0828
            23  C1a C     2.8621    0.2690
            24  C2y C     2.1724    2.3310
            25  C1a C     0.7276    2.3414
            26  C1y C    -2.8724   -1.3586
            27  C1a C    -1.7448   -2.4862
            28  C1a C    -2.5759   -2.4862
            29  C1x C     2.8793    1.9069
            30  C2a C     2.1828    3.1586
            31  O1a O    -3.5931   -1.7655
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15    9  16 1
            16    9  17 1 #Up
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   20  27 1
            27   20  28 1
            28   22  29 1
            29   24  30 2
            30   26  31 1 #Up
            31   10  13 1
            32   11  15 1
            33   14  18 1
            34   21  26 1
            35   24  29 1
///
ENTRY       C08637                      Compound
NAME        Taraxerol
FORMULA     C30H50O
MASS        426.3862
REMARK
DBLINKS     CAS: 127-22-0
            PubChem: 10830
            KNApSAcK: C00003758
            3DMET: B02290
            NIKKAJI: J108.005I
ATOM        31
            1   C2y C     0.6655   -0.2241
            2   C1z C    -0.0517   -0.6345
            3   C1z C     0.6759    0.6034
            4   C2x C     1.3759   -0.6448
            5   C1y C    -0.7655   -0.2138
            6   C1x C    -0.0517   -1.4621
            7   C1a C    -0.0586    0.1966
            8   C1y C     1.3966    1.0035
            9   C1x C    -0.0379    1.0207
            10  C1a C     0.6690    1.4310
            11  C1x C     2.0966   -0.2414
            12  C1z C    -1.4793   -0.6276
            13  C1x C    -0.7586    0.6138
            14  C1x C    -0.7724   -1.8724
            15  C1z C     2.1034    0.5828
            16  C1x C     1.4069    1.8276
            17  C1y C    -1.4828   -1.4552
            18  C1x C    -2.1966   -0.2103
            19  C1a C    -1.4897    0.2034
            20  C1x C     2.8241    0.9828
            21  C1a C     2.8172    0.1690
            22  C1z C     2.1276    2.2310
            23  C1z C    -2.1966   -1.8690
            24  C1x C    -2.9172   -0.6276
            25  C1x C     2.8345    1.8069
            26  C1a C     1.7035    2.9517
            27  C1a C     2.5345    2.9517
            28  C1y C    -2.9172   -1.4552
            29  C1a C    -1.7931   -2.5862
            30  C1a C    -2.6207   -2.5862
            31  O1a O    -3.6379   -1.8655
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16   12  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   15  20 1
            20   15  21 1 #Up
            21   16  22 1
            22   17  23 1
            23   18  24 1
            24   20  25 1
            25   22  26 1
            26   22  27 1
            27   23  28 1
            28   23  29 1
            29   23  30 1
            30   28  31 1 #Up
            31    9  13 1
            32   11  15 1
            33   14  17 1
            34   22  25 1
            35   24  28 1
///
ENTRY       C08638                      Compound
NAME        Tingenone
FORMULA     C28H36O3
MASS        420.2664
REMARK
DBLINKS     CAS: 50802-21-6
            PubChem: 10831
            KNApSAcK: C00003759
            3DMET: B02291
            NIKKAJI: J10.251B
ATOM        31
            1   C1z C     0.6207   -0.1966
            2   C1z C     0.6310    0.6310
            3   C2y C    -0.0966   -0.6069
            4   C1x C     1.3276   -0.6172
            5   C1a C     0.6103   -1.0207
            6   C1y C     1.3483    1.0310
            7   C1x C    -0.0828    1.0483
            8   C1a C     0.6241    1.4586
            9   C1z C    -0.8103   -0.1862
            10  C2x C    -0.0966   -1.4345
            11  C1x C     2.0483   -0.2138
            12  C1z C     2.0586    0.6103
            13  C1x C     1.3621    1.8552
            14  C1x C    -0.8034    0.6414
            15  C2y C    -1.5310   -0.6000
            16  C1a C    -0.8172   -1.0103
            17  C2x C    -0.8172   -1.8448
            18  C1x C     2.7759    1.0103
            19  C1a C     2.7690    0.1966
            20  C1y C     2.0793    2.2586
            21  C2y C    -1.5345   -1.4276
            22  C2x C    -2.2448   -0.1828
            23  C5x C     2.7897    1.8345
            24  C1a C     2.0724    3.0828
            25  C2y C    -2.2448   -1.8414
            26  C5x C    -2.9621   -0.6000
            27  O5x O     3.5138    2.2414
            28  C2y C    -2.9621   -1.4276
            29  C1a C    -2.2414   -2.6690
            30  O5x O    -3.6828   -0.1828
            31  O1a O    -3.6828   -1.8414
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 2
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15    9  16 1 #Up
            16   10  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   13  20 1
            20   15  21 1
            21   15  22 2
            22   18  23 1
            23   20  24 1 #Up
            24   21  25 1
            25   22  26 1
            26   23  27 2
            27   25  28 2
            28   25  29 1
            29   26  30 2
            30   28  31 1
            31    9  14 1
            32   11  12 1
            33   17  21 2
            34   20  23 1
            35   26  28 1
///
ENTRY       C08639                      Compound
NAME        Cyanin;
            Cyanidin 3,5-di-O-glucoside;
            Cyanidin 3,5-O-diglucoside
FORMULA     C27H31O16
MASS        611.1612
REMARK
REACTION    R06545 R06546 R07882 R07909 R07931
PATHWAY     ko00942  Anthocyanin biosynthesis
ENZYME      2.3.1.153       2.3.1.-         2.4.1.-
DBLINKS     CAS: 2611-67-8
            PubChem: 10832
            ChEBI: 3978
            KNApSAcK: C00002378
            3DMET: B02292
            NIKKAJI: J294.525H
ATOM        43
            1   C8y C    28.3292  -15.7867
            2   C8y C    28.3351  -14.3950
            3   C8y C    27.1296  -16.4856
            4   C8x C    29.5346  -16.4913
            5   O2x O    29.5463  -13.7020 #+
            6   C8x C    27.1296  -13.6962
            7   O2a O    27.1354  -17.8715
            8   C8x C    25.9242  -15.7867
            9   C8y C    30.7400  -15.7984
            10  C8y C    30.7459  -14.4067
            11  C8y C    25.9242  -14.3950
            12  C1y C    25.7263  -18.8556
            13  O2a O    31.8465  -16.4449
            14  C8y C    31.9571  -13.7136
            15  O1a O    24.7188  -13.6962
            16  O2x O    24.5209  -18.1627
            17  C1y C    25.7263  -20.2474
            18  C1y C    33.1509  -17.2134
            19  C8x C    33.1568  -14.4184
            20  C8x C    31.9571  -12.3219
            21  C1y C    23.3095  -18.8556
            22  C1y C    24.5209  -20.9462
            23  O1a O    26.9317  -20.9462
            24  O2x O    33.1335  -18.5994
            25  C1y C    34.3622  -16.5263
            26  C8y C    34.3680  -13.7253
            27  C8x C    33.1685  -11.6348
            28  C1y C    23.3095  -20.2474
            29  C1b C    22.1041  -18.1567
            30  O1a O    24.5209  -22.3379
            31  C1y C    34.3330  -19.3098
            32  C1y C    35.5618  -17.2367
            33  O1a O    34.3796  -15.1346
            34  C8y C    34.3739  -12.3336
            35  O1a O    35.5675  -14.4300
            36  O1a O    22.1041  -20.9462
            37  O1a O    20.8987  -18.8556
            38  C1y C    35.5444  -18.6343
            39  C1b C    34.3156  -20.7074
            40  O1a O    36.7788  -16.5555
            41  O1a O    35.5851  -11.6405
            42  O1a O    36.7439  -19.3448
            43  O1a O    33.0985  -21.3887
BOND        47
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11   12   7 1 #Up
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   18  13 1 #Up
            18   14  19 2
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Down
            23   18  24 1
            24   18  25 1
            25   19  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 1 #Up
            29   22  30 1 #Up
            30   24  31 1
            31   25  32 1
            32   25  33 1 #Down
            33   26  34 2
            34   26  35 1
            35   28  36 1 #Down
            36   29  37 1
            37   31  38 1
            38   31  39 1 #Up
            39   32  40 1 #Up
            40   34  41 1
            41   38  42 1 #Down
            42   39  43 1
            43    8  11 1
            44    9  10 1
            45   22  28 1
            46   27  34 1
            47   32  38 1
///
ENTRY       C08640                      Compound
NAME        Delphinidin 3,3',5'-tri-O-glucoside
FORMULA     C33H41O22
MASS        789.2089
REMARK
DBLINKS     CAS: 132548-17-5
            PubChem: 10833
            3DMET: B02293
            NIKKAJI: J2.136.380D
ATOM        55
            1   C8y C    26.8912  -17.6574
            2   C8y C    26.8853  -19.0462
            3   C8y C    28.1048  -16.9631
            4   O2x O    25.6949  -16.9572 #+
            5   C8x C    25.6833  -19.7348
            6   O2a O    28.0641  -19.9391
            7   C8x C    29.3011  -17.6691
            8   C8x C    28.1048  -15.5800
            9   C8y C    24.4870  -17.6457
            10  C8y C    24.4811  -19.0346
            11  C1y C    28.1108  -21.3279
            12  C8y C    30.5033  -16.9805
            13  C8y C    29.3128  -14.8915
            14  C8x C    23.2908  -16.9514
            15  C8y C    23.2908  -19.7289
            16  O2x O    26.9262  -22.0632
            17  C1y C    29.4061  -21.9814
            18  C8y C    30.5090  -15.5917
            19  O2a O    31.7053  -17.6808
            20  O2a O    29.3128  -13.5086
            21  C8y C    22.0828  -17.6457
            22  C8x C    22.0828  -19.0346
            23  O1a O    23.2908  -21.1177
            24  C1y C    26.9727  -23.4518
            25  C1y C    29.3828  -23.3703
            26  O1a O    30.5149  -21.2519
            27  O1a O    31.7169  -14.9031
            28  C1y C    33.1932  -18.5035
            29  C1y C    27.9356  -12.5924
            30  O1a O    20.8807  -16.9514
            31  C1y C    28.1923  -24.1055
            32  C1b C    25.7941  -24.1871
            33  O1a O    30.6082  -24.0295
            34  O2x O    33.1525  -19.8864
            35  C1y C    34.3837  -17.7799
            36  O2x O    27.9356  -11.2036
            37  C1y C    26.7394  -13.2926
            38  O1a O    28.2390  -25.4942
            39  O1a O    24.5687  -23.5278
            40  C1y C    34.4362  -20.5576
            41  C1y C    35.5974  -18.4568
            42  O1a O    34.3604  -16.3911
            43  C1y C    26.7394  -10.5209
            44  C1y C    25.5257  -12.5924
            45  O1a O    26.7394  -14.6815
            46  C1y C    35.6208  -19.8457
            47  C1b C    34.4595  -21.9522
            48  O1a O    36.7877  -17.7449
            49  C1y C    25.5257  -11.2036
            50  C1b C    26.7394   -9.1321
            51  O1a O    24.3235  -13.2926
            52  O1a O    36.8344  -20.5226
            53  O1a O    33.2691  -22.6641
            54  O1a O    24.3235  -10.5092
            55  O1a O    27.9415   -8.4318
BOND        60
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   13  20 1
            20   14  21 2
            21   15  22 2
            22   15  23 1
            23   16  24 1
            24   17  25 1
            25   17  26 1 #Down
            26   18  27 1
            27   28  19 1 #Up
            28   29  20 1 #Up
            29   21  30 1
            30   24  31 1
            31   24  32 1 #Up
            32   25  33 1 #Up
            33   28  34 1
            34   28  35 1
            35   29  36 1
            36   29  37 1
            37   31  38 1 #Down
            38   32  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 1 #Down
            42   36  43 1
            43   37  44 1
            44   37  45 1 #Down
            45   40  46 1
            46   40  47 1 #Up
            47   41  48 1 #Up
            48   43  49 1
            49   43  50 1 #Up
            50   44  51 1 #Up
            51   46  52 1 #Down
            52   47  53 1
            53   49  54 1 #Down
            54   50  55 1
            55    9  10 2
            56   13  18 1
            57   21  22 1
            58   25  31 1
            59   41  46 1
            60   44  49 1
///
ENTRY       C08641                      Compound
NAME        Gentiodelphin
FORMULA     C51H53O28
MASS        1113.2723
REMARK
REACTION    R07924 R07925
PATHWAY     ko00942  Anthocyanin biosynthesis
ENZYME      2.3.1.-
DBLINKS     CAS: 84331-34-0
            PubChem: 10834
            KNApSAcK: C00002379
            3DMET: B02294
            NIKKAJI: J660.004B
ATOM        79
            1   C8y C     1.5138   -0.6759
            2   C8y C     1.5103   -1.3517
            3   C8y C     2.1000   -0.3379
            4   O2x O     0.9310   -0.3310 #+
            5   C8x C     0.9241   -1.6828
            6   O2a O     2.0931   -1.6931
            7   C8x C     2.1034    0.3345
            8   C8x C     2.6828   -0.6828
            9   C8y C     0.3414   -0.6655
            10  C8y C     0.3379   -1.3414
            11  C1y C     2.7724   -2.1000
            12  C8y C     2.6897    0.6724
            13  C8y C     3.2724   -0.3448
            14  C8x C    -0.2414   -0.3276
            15  C8y C    -0.2414   -1.6793
            16  O2x O     2.7724   -2.7793
            17  C1y C     3.3586   -1.7552
            18  O2a O     2.6966    1.3759
            19  C8y C     3.2759    0.3310
            20  O1a O     3.8586   -0.6862
            21  C8y C    -0.8276   -0.6655
            22  O2a O    -0.2379   -2.3448
            23  C8x C    -0.8276   -1.3414
            24  C1y C     3.3586   -3.1138
            25  C1y C     3.9448   -2.1000
            26  O1a O     3.3621   -1.0793
            27  C1y C     2.0793    1.6793
            28  O1a O     3.8621    0.6655
            29  O1a O    -1.4172   -0.3276
            30  C1y C    -0.8276   -2.7000
            31  C1y C     3.9448   -2.7793
            32  C1b C     3.3621   -3.7897
            33  O1a O     4.5345   -1.7552
            34  O2x O     2.0793    2.3552
            35  C1y C     1.4966    1.3414
            36  O2x O    -1.4103   -2.3586
            37  C1y C    -0.8276   -3.3759
            38  O1a O     4.5345   -3.1138
            39  O1a O     2.7759   -4.1310
            40  C1y C     1.4966    2.6931
            41  C1y C     0.9069    1.6793
            42  O1a O     1.4966    0.6655
            43  C1y C    -2.0000   -2.7000
            44  C1y C    -1.4103   -3.7138
            45  O1a O    -0.2414   -3.7138
            46  C1y C     0.9069    2.3552
            47  C1b C     1.4966    3.3724
            48  O1a O     0.3207    1.3414
            49  C1y C    -2.0000   -3.3759
            50  C1b C    -2.5828   -2.3552
            51  O1a O    -1.4103   -4.3897
            52  O1a O     0.3207    2.6931
            53  O7a O     0.9069    3.7103
            54  O1a O    -2.5828   -3.7138
            55  O7a O    -2.5828   -1.6793
            56  C7a C     0.9069    4.3828
            57  C7a C    -2.6000   -1.0759
            58  C2b C     0.3207    4.7207
            59  O6a O     1.4966    4.7207
            60  C2b C    -3.1828   -0.7414
            61  O6a O    -2.0103   -0.7414
            62  C2b C    -0.2621    4.3793
            63  C2b C    -3.7690   -1.0759
            64  C8y C    -0.8483    4.7138
            65  C8y C    -4.3552   -0.7414
            66  C8x C    -1.4310    4.3793
            67  C8x C    -0.8483    5.4000
            68  C8x C    -4.9414   -1.0793
            69  C8x C    -4.3517   -0.0655
            70  C8y C    -2.0172    4.7138
            71  C8x C    -1.4310    5.7379
            72  C8y C    -5.5241   -0.7414
            73  C8x C    -4.9414    0.2724
            74  C8y C    -2.0172    5.4000
            75  O1a O    -2.6034    4.3793
            76  C8y C    -5.5241   -0.0655
            77  O1a O    -6.1069   -1.0793
            78  O1a O    -2.6034    5.7379
            79  O1a O    -6.1069    0.2724
BOND        86
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   17  25 1
            25   17  26 1 #Down
            26   27  18 1 #Up
            27   19  28 1
            28   21  29 1
            29   30  22 1 #Up
            30   24  31 1
            31   24  32 1 #Up
            32   25  33 1 #Up
            33   27  34 1
            34   27  35 1
            35   30  36 1
            36   30  37 1
            37   31  38 1 #Down
            38   32  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 1 #Down
            42   36  43 1
            43   37  44 1
            44   37  45 1 #Down
            45   40  46 1
            46   40  47 1 #Up
            47   41  48 1 #Up
            48   43  49 1
            49   43  50 1 #Up
            50   44  51 1 #Up
            51   46  52 1 #Down
            52   47  53 1
            53   49  54 1 #Down
            54   50  55 1
            55   53  56 1
            56   55  57 1
            57   56  58 1
            58   56  59 2
            59   57  60 1
            60   57  61 2
            61   58  62 2
            62   60  63 2
            63   62  64 1
            64   63  65 1
            65   64  66 2
            66   64  67 1
            67   65  68 1
            68   65  69 2
            69   66  70 1
            70   67  71 2
            71   68  72 2
            72   69  73 1
            73   70  74 2
            74   70  75 1
            75   72  76 1
            76   72  77 1
            77   74  78 1
            78   76  79 1
            79    9  10 2
            80   13  19 2
            81   21  23 1
            82   25  31 1
            83   41  46 1
            84   44  49 1
            85   71  74 1
            86   73  76 2
///
ENTRY       C08642                      Compound
NAME        Heavenly blue anthocyanin
FORMULA     C79H91O45
MASS        1759.4832
REMARK
DBLINKS     CAS: 79620-69-2
            PubChem: 10835
            KNApSAcK: C00002380
            NIKKAJI: J2.766.421K
ATOM        124
            1   C8y C    -1.4172    2.2172
            2   C8y C    -1.4172    2.7828
            3   C8x C    -1.9138    1.9379
            4   O2a O    -0.9448    1.9310
            5   C8y C    -0.9241    3.0690
            6   O2x O    -1.9069    3.0724 #+
            7   C8y C    -2.4035    2.2172
            8   C1y C    -0.9379    1.3517
            9   C8x C    -0.4345    2.7828
            10  C8x C    -0.9241    3.6379
            11  C8y C    -2.3966    2.7897
            12  C8y C    -2.8897    1.9379
            13  C1y C    -0.4552    1.0655
            14  O2x O    -1.4345    1.0862
            15  C8y C     0.0621    3.0655
            16  C8x C    -0.4345    3.9172
            17  C8x C    -2.8897    3.0759
            18  O2a O    -2.8897    1.3759
            19  C8x C    -3.3862    2.2172
            20  O2a O     0.0517    1.3862
            21  C1y C    -0.4690    0.5000
            22  C1y C    -1.4483    0.5207
            23  C8y C     0.0621    3.6345
            24  O2a O     0.5483    2.7828
            25  C8y C    -3.3862    2.7897
            26  C1y C    -3.4552    1.0690
            27  C1y C     0.5241    1.0552
            28  C1y C    -0.9621    0.2276
            29  O1a O     0.0172    0.2069
            30  C1b C    -1.9414    0.2483
            31  O1a O     0.5552    3.9172
            32  C1a C     1.0379    3.0621
            33  O1a O    -3.8759    3.0724
            34  O2x O    -3.9414    1.3483
            35  C1y C    -3.4552    0.5034
            36  C1y C     1.0172    1.3345
            37  O2x O     0.5241    0.4897
            38  O1a O    -0.9759   -0.3379
            39  O7a O    -1.9552   -0.3172
            40  C1y C    -4.4310    1.0690
            41  C1y C    -3.9414    0.2207
            42  O1a O    -2.9690    0.2207
            43  C1y C     1.5035    1.0552
            44  O7a O     1.0172    1.8966
            45  C1y C     1.0172    0.2034
            46  C7a C    -2.4483   -0.5897
            47  C1y C    -4.4310    0.5034
            48  C1b C    -4.9207    1.3517
            49  O1a O    -3.9414   -0.3379
            50  C1y C     1.5103    0.4897
            51  O1a O     1.9966    1.3379
            52  C7a C     1.5103    2.1862
            53  C1b C     1.0172   -0.3621
            54  C2b C    -2.4621   -1.1552
            55  O6a O    -2.9345   -0.2966
            56  O1a O    -4.9207    0.2172
            57  O1a O    -5.4138    1.0690
            58  O1a O     1.9966    0.2034
            59  C2b C     1.9966    1.8966
            60  O6a O     1.5035    2.7483
            61  O1a O     0.5241   -0.6379
            62  C2b C    -2.9586   -1.4241
            63  C2b C     2.4862    2.1862
            64  C8y C    -2.9690   -1.9897
            65  C8y C     2.9759    1.8966
            66  C8x C    -3.4690   -2.2586
            67  C8x C    -2.4862   -2.2793
            68  C8x C     3.4621    2.1862
            69  C8x C     2.9759    1.3345
            70  C8y C    -3.4793   -2.8241
            71  C8x C    -2.4966   -2.8448
            72  C8y C     3.9517    1.8966
            73  C8x C     3.4621    1.0552
            74  C8y C    -2.9966   -3.1138
            75  O1a O    -3.9759   -3.0966
            76  O2a O     4.4586    2.2138
            77  C8y C     3.9517    1.3345
            78  O2a O    -3.0069   -3.6828
            79  C1y C     4.9034    2.5759
            80  O1a O     4.4414    1.0552
            81  C1y C    -2.4069   -4.0172
            82  O2x O     5.3931    2.2862
            83  C1y C     4.9103    3.1345
            84  C1y C    -1.9172   -3.7448
            85  O2x O    -2.4172   -4.5828
            86  C1y C     5.8759    2.5690
            87  C1y C     5.3965    3.4172
            88  O1a O     4.4172    3.4172
            89  C1y C    -1.4276   -4.0276
            90  O7a O    -1.9138   -3.1793
            91  C1y C    -1.9241   -4.8759
            92  C1y C     5.8862    3.1345
            93  C1b C     6.3724    2.2828
            94  O1a O     5.4000    3.9828
            95  C1y C    -1.4379   -4.5931
            96  O1a O    -0.9414   -3.7517
            97  C7a C    -1.4172   -2.9000
            98  C1b C    -1.9345   -5.4345
            99  O1a O     6.3759    3.4138
            100 O1a O     6.8621    2.5586
            101 O1a O    -0.9517   -4.8793
            102 C2b C    -0.9345   -3.1862
            103 O6a O    -1.4138   -2.3345
            104 O1a O    -2.4276   -5.7138
            105 C2b C    -0.4448   -2.9035
            106 C8y C     0.0414   -3.1862
            107 C8x C     0.5310   -2.9035
            108 C8x C     0.0414   -3.7517
            109 C8y C     1.0172   -3.1862
            110 C8x C     0.5310   -4.0345
            111 O2a O     1.5448   -2.8690
            112 C8y C     1.0172   -3.7517
            113 C1y C     2.0483   -2.5172
            114 O1a O     1.5103   -4.0345
            115 O2x O     2.5448   -2.7862
            116 C1y C     2.0310   -1.9552
            117 C1y C     3.0276   -2.4897
            118 C1y C     2.5138   -1.6586
            119 O1a O     1.5345   -1.6862
            120 C1y C     3.0103   -1.9276
            121 C1b C     3.5207   -2.7586
            122 O1a O     2.5138   -1.0414
            123 O1a O     3.4931   -1.6276
            124 O1a O     4.0034   -2.4586
BOND        135
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     8   4 1 #Up
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1 #Down
            20   13  21 1
            21   14  22 1
            22   15  23 2
            23   15  24 1
            24   17  25 2
            25   26  18 1 #Up
            26   27  20 1 #Up
            27   21  28 1
            28   21  29 1 #Up
            29   22  30 1 #Up
            30   23  31 1
            31   24  32 1
            32   25  33 1
            33   26  34 1
            34   26  35 1
            35   27  36 1
            36   27  37 1
            37   28  38 1 #Down
            38   30  39 1
            39   34  40 1
            40   35  41 1
            41   35  42 1 #Down
            42   36  43 1
            43   36  44 1 #Down
            44   37  45 1
            45   39  46 1
            46   40  47 1
            47   40  48 1 #Up
            48   41  49 1 #Up
            49   43  50 1
            50   43  51 1 #Up
            51   44  52 1
            52   45  53 1 #Up
            53   46  54 1
            54   46  55 2
            55   47  56 1 #Down
            56   48  57 1
            57   50  58 1 #Down
            58   52  59 1
            59   52  60 2
            60   53  61 1
            61   54  62 2
            62   59  63 2
            63   62  64 1
            64   63  65 1
            65   64  66 2
            66   64  67 1
            67   65  68 1
            68   65  69 2
            69   66  70 1
            70   67  71 2
            71   68  72 2
            72   69  73 1
            73   70  74 2
            74   70  75 1
            75   72  76 1
            76   72  77 1
            77   74  78 1
            78   79  76 1 #Up
            79   77  80 1
            80   81  78 1 #Up
            81   79  82 1
            82   79  83 1
            83   81  84 1
            84   81  85 1
            85   82  86 1
            86   83  87 1
            87   83  88 1 #Down
            88   84  89 1
            89   84  90 1 #Down
            90   85  91 1
            91   86  92 1
            92   86  93 1 #Up
            93   87  94 1 #Up
            94   89  95 1
            95   89  96 1 #Up
            96   90  97 1
            97   91  98 1 #Up
            98   92  99 1 #Down
            99   93 100 1
            100  95 101 1 #Down
            101  97 102 1
            102  97 103 2
            103  98 104 1
            104 102 105 2
            105 105 106 1
            106 106 107 1
            107 106 108 2
            108 107 109 2
            109 108 110 1
            110 109 111 1
            111 109 112 1
            112 113 111 1 #Up
            113 112 114 1
            114 113 115 1
            115 113 116 1
            116 115 117 1
            117 116 118 1
            118 116 119 1 #Down
            119 117 120 1
            120 117 121 1 #Up
            121 118 122 1 #Up
            122 120 123 1 #Down
            123 121 124 1
            124   7  11 2
            125  16  23 1
            126  19  25 1
            127  22  28 1
            128  41  47 1
            129  45  50 1
            130  71  74 1
            131  73  77 2
            132  87  92 1
            133  91  95 1
            134 110 112 2
            135 118 120 1
///
ENTRY       C08643                      Compound
NAME        Hirsutidin
FORMULA     C18H17O7
MASS        345.0974
REMARK
DBLINKS     CAS: 4092-66-4
            PubChem: 10836
            KNApSAcK: C00006619
            3DMET: B02295
            NIKKAJI: J244.687A
ATOM        25
            1   C8y C    -1.2931   -0.2172
            2   C8y C    -1.3000   -1.0414
            3   O2x O    -0.5759    0.2000 #+
            4   C8x C    -2.0035    0.2034
            5   C8x C    -0.5828   -1.4586
            6   C8y C    -2.0172   -1.4483
            7   C8y C     0.1414   -0.2207
            8   C8y C    -2.7207   -0.2034
            9   C8y C     0.1379   -1.0483
            10  C8x C    -2.7310   -1.0276
            11  O1a O    -2.0241   -2.2724
            12  C8y C     0.8621    0.1931
            13  O2a O    -3.4345    0.2138
            14  O1a O     0.8517   -1.4655
            15  C8x C     1.5793   -0.2241
            16  C8x C     0.8621    1.0241
            17  C1a C    -4.1517   -0.1897
            18  C8y C     2.3000    0.1897
            19  C8y C     1.5828    1.4379
            20  C8y C     2.3000    1.0207
            21  O2a O     3.0138   -0.2241
            22  O2a O     1.5862    2.2621
            23  O1a O     3.0172    1.4310
            24  C1a C     3.7276    0.1862
            25  C1a C     0.8724    2.6759
BOND        27
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   12  15 2
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25    7   9 1
            26    8  10 1
            27   19  20 1
///
ENTRY       C08644                      Compound
NAME        Hispidol
FORMULA     C15H10O4
MASS        254.0579
REMARK
DBLINKS     CAS: 5786-54-9
            PubChem: 10837
            KNApSAcK: C00008024
            3DMET: B02296
            NIKKAJI: J2.534.556H
ATOM        19
            1   C8y C    -1.3103   -0.5483
            2   C8y C    -1.3069    0.2793
            3   C5x C    -0.5241   -0.8138
            4   C8x C    -2.0207   -0.9690
            5   O2x O    -0.5172    0.5276
            6   C8x C    -2.0207    0.6897
            7   C2y C    -0.0345   -0.1448
            8   O5x O    -0.2690   -1.6035
            9   C8x C    -2.7379   -0.5517
            10  C8y C    -2.7379    0.2793
            11  C2b C     0.6862   -0.5586
            12  O1a O    -3.4552    0.6897
            13  C8y C     1.4034   -0.1448
            14  C8x C     2.1172   -0.5586
            15  C8x C     1.4000    0.6828
            16  C8x C     2.8310   -0.1448
            17  C8x C     2.1172    1.1000
            18  C8y C     2.8310    0.6828
            19  O1a O     3.5517    1.1000
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    7  11 2
            11   10  12 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    5   7 1
            20    9  10 1
            21   17  18 1
///
ENTRY       C08646                      Compound
NAME        6-Hydroxycyanidin
FORMULA     C15H11O7
MASS        303.0505
REMARK
DBLINKS     CAS: 42529-06-6
            PubChem: 10839
            KNApSAcK: C00006616
            3DMET: B02297
            NIKKAJI: J2.766.451B
ATOM        22
            1   C8y C    27.0202  -16.5609
            2   C8y C    26.9851  -17.9548
            3   O2x O    28.2451  -15.8900 #+
            4   C8x C    25.8128  -15.8318
            5   C8x C    28.1751  -18.6781
            6   C8y C    25.7603  -18.6314
            7   C8y C    29.4292  -16.6192
            8   C8y C    24.5880  -16.5084
            9   C8y C    29.3942  -18.0132
            10  C8y C    24.5587  -17.9140
            11  O1a O    25.7370  -20.0372
            12  C8y C    30.6597  -15.9426
            13  O1a O    23.3863  -15.7792
            14  O1a O    30.5899  -18.7424
            15  O1a O    23.3339  -18.5906
            16  C8x C    31.8497  -16.6776
            17  C8x C    30.6890  -14.5427
            18  C8y C    33.0804  -16.0010
            19  C8x C    31.9197  -13.8719
            20  C8y C    33.1154  -14.6011
            21  O1a O    34.2819  -16.7358
            22  O1a O    34.3461  -13.9362
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 2
            16   12  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22    7   9 1
            23    8  10 1
            24   19  20 1
///
ENTRY       C08647                      Compound
NAME        Cyanidin 3-O-galactoside
FORMULA     C21H21O11
MASS        449.1084
REMARK
DBLINKS     CAS: 27661-36-5
            PubChem: 10840
            ChEBI: 27475
            KNApSAcK: C00006652
            3DMET: B02298
            NIKKAJI: J243.811I
ATOM        32
            1   C8y C    28.7994  -14.7878
            2   C8y C    28.7994  -16.1874
            3   C8y C    30.0067  -14.0879
            4   O2x O    27.5921  -14.0879 #+
            5   O2a O    30.2049  -17.0157
            6   C8x C    27.5921  -16.8756
            7   C8x C    31.2140  -14.7878
            8   C8x C    30.0008  -12.6882
            9   C8y C    26.3790  -14.7878
            10  C1y C    31.4065  -17.7213
            11  C8y C    26.3790  -16.1874
            12  C8y C    32.4213  -14.0879
            13  C8x C    31.2140  -11.9940
            14  C8x C    25.1717  -14.0879
            15  O2x O    31.4005  -19.1094
            16  C1y C    32.6078  -17.0274
            17  C8y C    25.1717  -16.8816
            18  C8y C    32.4213  -12.6882
            19  O1a O    33.6343  -14.7819
            20  C8y C    23.9644  -14.7878
            21  C1y C    32.5962  -19.8036
            22  C1y C    33.8094  -17.7330
            23  O1a O    32.6195  -15.6392
            24  C8x C    23.9644  -16.1874
            25  O1a O    25.1717  -18.2697
            26  O1a O    33.6286  -11.9940
            27  O1a O    22.7571  -14.0937
            28  C1y C    33.7977  -19.1211
            29  C1b C    32.5845  -21.1917
            30  O1a O    35.0224  -17.0448
            31  O1a O    35.0050  -19.8210
            32  O1a O    31.3831  -21.8799
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9    10   5 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   14  20 2
            20   15  21 1
            21   16  22 1
            22   16  23 1 #Down
            23   17  24 2
            24   17  25 1
            25   18  26 1
            26   20  27 1
            27   21  28 1
            28   21  29 1 #Up
            29   22  30 1 #Up
            30   28  31 1 #Up
            31   29  32 1
            32    9  11 2
            33   13  18 1
            34   20  24 1
            35   22  28 1
///
ENTRY       C08648                      Compound
NAME        Isobavachalcone
FORMULA     C20H20O4
MASS        324.1362
REMARK
DBLINKS     CAS: 20784-50-3
            PubChem: 10841
            KNApSAcK: C00002381
            3DMET: B02299
            NIKKAJI: J19.902H
ATOM        24
            1   C8y C    -0.0897   -0.5034
            2   C8y C    -0.8034   -0.9138
            3   C8x C    -0.0897    0.3276
            4   C5a C     0.6310   -0.9138
            5   C8y C    -1.5241   -0.5034
            6   O1a O    -0.8034   -1.7448
            7   C8x C    -0.8034    0.7448
            8   C2b C     1.3483   -0.5000
            9   O5a O     0.6310   -1.7448
            10  C8y C    -1.5241    0.3276
            11  C1b C    -2.2448   -0.9138
            12  C2b C     1.3483    0.3276
            13  O1a O    -2.2448    0.7448
            14  C2b C    -2.9586   -0.5034
            15  C8y C     2.0655    0.7448
            16  C2c C    -3.6759   -0.9172
            17  C8x C     2.7759    0.3276
            18  C8x C     2.0621    1.5724
            19  C1a C    -4.3966   -0.5034
            20  C1a C    -3.6759   -1.7448
            21  C8x C     3.4931    0.7448
            22  C8x C     2.7759    1.9862
            23  C8y C     3.4931    1.5724
            24  O1a O     4.2138    1.9862
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 2
            16   15  17 2
            17   15  18 1
            18   16  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 2
            22   21  23 2
            23   23  24 1
            24    7  10 1
            25   22  23 1
///
ENTRY       C08649                      Compound
NAME        Isobutrin
FORMULA     C27H32O15
MASS        596.1741
REMARK
DBLINKS     CAS: 536-01-6
            PubChem: 10842
            KNApSAcK: C00002382
            3DMET: B02300
            NIKKAJI: J107.413J
ATOM        42
            1   C1y C     3.7483    0.0414
            2   O2a O     3.0655    0.4724
            3   O2x O     3.7586   -0.7414
            4   C1y C     4.4241    0.4448
            5   C8y C     2.3828    0.8207
            6   C1y C     4.4414   -1.1241
            7   C1y C     5.1103    0.0586
            8   O1a O     4.4138    1.2310
            9   C8x C     1.7000    0.4276
            10  C8y C     2.3828    1.6069
            11  C1y C     5.1172   -0.7276
            12  C1b C     4.4517   -1.9103
            13  O1a O     5.7862    0.4621
            14  C8y C     1.0241    0.8241
            15  C8x C     1.7035    2.0000
            16  O1a O     3.0621    1.9966
            17  O1a O     5.8035   -1.1138
            18  O1a O     3.7759   -2.3103
            19  C8x C     1.0207    1.6069
            20  C2b C     0.3414    0.4310
            21  C2b C     0.3414   -0.3552
            22  C5a C    -0.3379   -0.7448
            23  C8y C    -1.0241   -0.3517
            24  O5a O    -0.3414   -1.5310
            25  C8y C    -1.7069   -0.7483
            26  C8x C    -1.0241    0.4379
            27  C8x C    -2.3931   -0.3517
            28  O1a O    -1.7035   -1.5310
            29  C8x C    -1.7069    0.8310
            30  C8y C    -2.3931    0.4379
            31  O2a O    -3.0724    0.8345
            32  C1y C    -3.7517    0.4414
            33  O2x O    -4.4310    0.8345
            34  C1y C    -3.7517   -0.3448
            35  C1y C    -5.1138    0.4414
            36  C1y C    -4.4310   -0.7379
            37  O1a O    -3.0724   -0.7379
            38  C1y C    -5.1138   -0.3448
            39  C1b C    -5.7931    0.8345
            40  O1a O    -4.4310   -1.5241
            41  O1a O    -5.7931   -0.7379
            42  O1a O    -6.4724    0.4414
BOND        45
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 2
            14   10  15 1
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   14  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 2
            25   23  26 1
            26   25  27 1
            27   25  28 1
            28   26  29 2
            29   27  30 2
            30   30  31 1
            31   32  31 1 #Up
            32   32  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 1 #Down
            37   35  38 1
            38   35  39 1 #Up
            39   36  40 1 #Up
            40   38  41 1 #Down
            41   39  42 1
            42    7  11 1
            43   15  19 2
            44   29  30 1
            45   36  38 1
///
ENTRY       C08650                      Compound
NAME        Isoliquiritigenin
FORMULA     C15H12O4
MASS        256.0736
REMARK
REACTION    R06556 R06568 R07242 R07994
PATHWAY     ko00941  Flavonoid biosynthesis
            map01061  Biosynthesis of phenylpropanoids
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.-         2.1.1.154       2.3.1.74        2.3.1.170
            5.5.1.6
DBLINKS     CAS: 961-29-5
            PubChem: 10843
            ChEBI: 310312
            KNApSAcK: C00006925
            PDB-CCD: HCC
            3DMET: B01111
            NIKKAJI: J74.686J
ATOM        19
            1   C8y C    -0.9793   -0.7448
            2   C5a C    -0.2621   -1.1552
            3   C8y C    -1.6965   -1.1552
            4   C8x C    -0.9793    0.0862
            5   C2b C     0.4517   -0.7414
            6   O5a O    -0.2621   -1.9828
            7   C8x C    -2.4172   -0.7448
            8   O1a O    -1.6965   -1.9862
            9   C8x C    -1.6965    0.5034
            10  C2b C     0.4517    0.0862
            11  C8y C    -2.4172    0.0862
            12  C8y C     1.1724    0.5034
            13  O1a O    -3.1345    0.5034
            14  C8x C     1.8862    0.0862
            15  C8x C     1.1655    1.3310
            16  C8x C     2.6034    0.5034
            17  C8x C     1.8828    1.7448
            18  C8y C     2.6034    1.3310
            19  O1a O     3.3207    1.7448
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    7  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    9  11 1
            20   17  18 1
///
ENTRY       C08651                      Compound
NAME        Leptosidin
FORMULA     C16H12O6
MASS        300.0634
REMARK
DBLINKS     CAS: 486-24-8
            PubChem: 10844
            KNApSAcK: C00008030
            3DMET: B02301
            NIKKAJI: J12.526A
ATOM        22
            1   C8y C    -1.2517    0.1448
            2   C8y C    -1.2552   -0.6828
            3   C8y C    -1.9655    0.5621
            4   O2x O    -0.4621    0.4000
            5   C5x C    -0.4690   -0.9414
            6   C8x C    -1.9655   -1.0966
            7   C8y C    -2.6828    0.1448
            8   O2a O    -1.9655    1.3897
            9   C2y C     0.0207   -0.2759
            10  O5x O    -0.2172   -1.7310
            11  C8x C    -2.6828   -0.6862
            12  O1a O    -3.4000    0.5621
            13  C1a C    -2.6793    1.8035
            14  C2b C     0.7379   -0.6897
            15  C8y C     1.4586   -0.2759
            16  C8x C     2.1724   -0.6931
            17  C8x C     1.4552    0.5517
            18  C8y C     2.8862   -0.2759
            19  C8x C     2.1724    0.9655
            20  C8y C     2.8862    0.5517
            21  O1a O     3.6069   -0.6931
            22  O1a O     3.6069    0.9655
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    9  14 2
            14   14  15 1
            15   15  16 2
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22    5   9 1
            23    7  11 1
            24   19  20 1
///
ENTRY       C08652                      Compound
NAME        Luteolinidin
FORMULA     C15H11O5
MASS        271.0606
REMARK
DBLINKS     CAS: 1154-78-5
            PubChem: 10845
            ChEBI: 6584
            KNApSAcK: C00006611
            3DMET: B02302
            NIKKAJI: J244.826B
ATOM        20
            1   C8y C    27.0419  -17.9924
            2   C8y C    27.0419  -16.5899
            3   C8x C    28.2583  -18.6851
            4   C8y C    25.8314  -18.6851
            5   O2x O    28.2583  -15.8856 #+
            6   C8x C    25.8314  -15.8856
            7   C8x C    29.4630  -17.9924
            8   C8x C    24.6150  -17.9924
            9   O1a O    25.8314  -20.0877
            10  C8y C    29.4630  -16.5899
            11  C8y C    24.6150  -16.5899
            12  C8y C    30.6737  -15.8856
            13  O1a O    23.4045  -15.8856
            14  C8x C    31.8842  -16.5956
            15  C8x C    30.6737  -14.4889
            16  C8y C    33.1006  -15.8915
            17  C8x C    31.8842  -13.7962
            18  C8y C    33.1006  -14.4946
            19  O1a O    34.3111  -16.5956
            20  O1a O    34.3111  -13.7962
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     4   9 1
            9     5  10 2
            10    6  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   16  19 1
            19   18  20 1
            20    7  10 1
            21    8  11 1
            22   17  18 1
///
ENTRY       C08653                      Compound
NAME        Malonylawobanin
FORMULA     C39H39O22
MASS        859.1933
REMARK
DBLINKS     CAS: 88399-23-9
            PubChem: 10846
            KNApSAcK: C00006886
            3DMET: B02303
            NIKKAJI: J440.085B
ATOM        61
            1   C8y C    -0.0069    1.4138
            2   C8y C    -0.0069    0.8000
            3   C8y C     0.5207    1.7172
            4   O2x O    -0.5345    1.7172 #+
            5   C8x C    -0.5345    0.5000
            6   O2a O     0.5379    0.4897
            7   C8x C     1.0552    1.4138
            8   C8x C     0.5207    2.3276
            9   C8y C    -1.0621    1.4138
            10  C8y C    -1.0621    0.8000
            11  C1y C     1.1586    0.1172
            12  C8y C     1.5828    1.7172
            13  C8y C     1.0517    2.6379
            14  C8x C    -1.5897    1.7172
            15  C8y C    -1.5897    0.5000
            16  O2x O     1.1483   -0.4897
            17  C1y C     1.6897    0.4138
            18  C8y C     1.5828    2.3345
            19  O1a O     2.1103    1.4172
            20  O1a O     1.0517    3.2379
            21  C8y C    -2.1172    1.4138
            22  O2a O    -1.5897   -0.1103
            23  C8x C    -2.1172    0.8000
            24  C1y C     1.6690   -0.8000
            25  C1y C     2.2103    0.1069
            26  O1a O     1.6965    1.0207
            27  O1a O     2.1069    2.6379
            28  O1a O    -2.6414    1.7172
            29  C1y C    -2.1862   -0.4862
            30  C1y C     2.2034   -0.5034
            31  C1b C     1.6621   -1.4069
            32  O1a O     2.7414    0.4000
            33  O2x O    -2.7172   -0.2000
            34  C1y C    -2.1621   -1.0931
            35  O1a O     2.7207   -0.8172
            36  O7a O     2.1655   -1.7138
            37  C1y C    -3.2345   -0.5241
            38  C1y C    -2.6759   -1.4138
            39  O1a O    -1.6276   -1.3759
            40  C7a C     2.7103   -2.0207
            41  C1y C    -3.2138   -1.1276
            42  C1b C    -3.7759   -0.2345
            43  O1a O    -2.6552   -2.0172
            44  C2b C     3.2379   -1.7138
            45  O6a O     2.7103   -2.6276
            46  O1a O    -3.7276   -1.4483
            47  O7a O    -4.3035   -0.5414
            48  C2b C     3.7621   -2.0207
            49  C7a C    -4.8310   -0.2345
            50  C8y C     4.2862   -1.7138
            51  C1b C    -5.3586   -0.5414
            52  O6a O    -4.8310    0.3724
            53  C8x C     4.8069   -2.0207
            54  C8x C     4.2828   -1.1069
            55  C6a C    -5.8862   -0.2345
            56  C8x C     5.3379   -1.7138
            57  C8x C     4.8069   -0.8069
            58  O6a O    -5.8862    0.3724
            59  O6a O    -6.4138   -0.5414
            60  C8y C     5.3379   -1.1069
            61  O1a O     5.8621   -0.8069
BOND        66
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   13  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   17  25 1
            25   17  26 1 #Down
            26   18  27 1
            27   21  28 1
            28   29  22 1 #Up
            29   24  30 1
            30   24  31 1 #Up
            31   25  32 1 #Up
            32   29  33 1
            33   29  34 1
            34   30  35 1 #Down
            35   31  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 1 #Down
            39   36  40 1
            40   37  41 1
            41   37  42 1 #Up
            42   38  43 1 #Up
            43   40  44 1
            44   40  45 2
            45   41  46 1 #Down
            46   42  47 1
            47   44  48 2
            48   47  49 1
            49   48  50 1
            50   49  51 1
            51   49  52 2
            52   50  53 2
            53   50  54 1
            54   51  55 1
            55   53  56 1
            56   54  57 2
            57   55  58 1
            58   55  59 2
            59   56  60 2
            60   60  61 1
            61    9  10 2
            62   13  18 1
            63   21  23 1
            64   25  30 1
            65   38  41 1
            66   57  60 1
///
ENTRY       C08654                      Compound
NAME        Acetylbrowniine
FORMULA     C27H43NO8
MASS        509.2989
REMARK
DBLINKS     CAS: 65601-04-9
            PubChem: 10847
            ChEBI: 2414
            KNApSAcK: C00001609 C00027972
            3DMET: B02304
            NIKKAJI: J630.293I
ATOM        36
            1   C1z C    -0.6448    0.0828
            2   C1y C    -0.6448   -0.6759
            3   C1y C    -0.6552    0.8310
            4   C1y C    -0.1034    0.5138
            5   C1y C    -1.2897    0.4586
            6   C1z C    -1.2897   -1.0448
            7   C1y C    -0.0793   -1.1207
            8   C1z C     0.6276   -0.9483
            9   N1y N    -1.5690   -0.3448
            10  C1y C     0.5897    0.3586
            11  C1x C    -0.1655    1.2241
            12  C1x C    -1.9448    0.0828
            13  O2a O    -1.2897    1.2103
            14  C1x C    -1.6000   -1.6931
            15  C1x C    -1.9448   -0.6759
            16  C1b C    -0.9966   -1.6931
            17  O2a O    -0.2414   -1.8517
            18  C1z C     0.9310   -0.2655
            19  O1a O     1.1966   -1.5172
            20  C1b C    -2.2172    0.0310
            21  C1y C     0.9552    0.9655
            22  C1y C     0.4862    1.5000
            23  C1a C    -1.9414    1.5862
            24  O2a O    -1.0035   -2.4517
            25  C1a C     0.3207   -2.3621
            26  C1x C     1.8069    0.1379
            27  O1a O     1.5759   -0.6414
            28  C1a C    -2.8655   -0.3448
            29  O7a O     2.2310    1.6035
            30  C1y C     1.2000    1.5035
            31  C1a C    -1.5897   -2.7759
            32  C7a C     2.8517    1.2552
            33  O2a O     1.6414    2.1138
            34  C1a C     3.4586    1.6035
            35  O6a O     2.8517    0.5448
            36  C1a C     1.3483    2.8000
BOND        41
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   24  31 1
            31   29  32 1
            32   30  33 1 #Up
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36    7   8 1
            37    9  14 1
            38   10  18 1
            39   12  15 1
            40   21  22 1
            41   26  30 1
///
ENTRY       C08655                      Compound
NAME        Aconifine;
            Aconitane-3,8,10,13,14,15-hexol,
            20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate
            14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-
FORMULA     C34H47NO12
MASS        661.3098
REMARK
DBLINKS     CAS: 41849-35-8
            PubChem: 10848
            ChEBI: 2429
            KNApSAcK: C00001610
            3DMET: B02305
            NIKKAJI: J38.496H
ATOM        47
            1   C1z C    26.1601  -16.8405
            2   C1z C    27.0977  -16.0834
            3   C1y C    26.1601  -18.1450
            4   C1y C    25.9327  -14.9761
            5   C1y C    25.0419  -16.1824
            6   C1y C    28.2973  -16.3513
            7   C1x C    26.9871  -14.8605
            8   O1a O    27.8022  -13.4073
            9   C1z C    25.0419  -18.7915
            10  C1y C    27.1384  -18.9195
            11  C1y C    28.3615  -18.6226
            12  N1y N    24.5644  -17.5744
            13  C1x C    23.9063  -16.8405
            14  O2a O    24.6919  -14.8838
            15  C1z C    28.8855  -17.4404
            16  C1y C    28.9262  -15.3032
            17  C1z C    28.1168  -14.3772
            18  C1x C    24.5762  -19.9155
            19  C1y C    23.9063  -18.1450
            20  C1b C    25.5485  -19.9155
            21  O2a O    26.8589  -20.1892
            22  C1b C    23.4405  -16.9279
            23  C1a C    23.2122  -14.2316
            24  C1y C    30.4055  -16.7357
            25  O7a O    30.0095  -18.0868
            26  O7a O    31.1451  -14.2024
            27  C1y C    29.3515  -14.3713
            28  O1a O    28.9505  -12.2617
            29  O1a O    22.7823  -18.7915
            30  O2a O    25.5369  -21.2199
            31  C1a C    27.8256  -21.6984
            32  C1a C    22.3164  -17.5744
            33  O1a O    31.5411  -17.3705
            34  C7a C    30.0095  -19.3855
            35  C7a C    32.2109  -14.8080
            36  O2a O    30.1201  -13.3230
            37  C1a C    24.3195  -21.9949
            38  C1a C    31.1393  -20.0377
            39  O6a O    28.8739  -20.0320
            40  C8y C    33.2649  -14.2024
            41  O6a O    32.2109  -16.0311
            42  C1a C    31.5734  -12.8291
            43  C8x C    34.3190  -14.8080
            44  C8x C    33.2649  -12.9795
            45  C8x C    35.3848  -14.2024
            46  C8x C    34.3190  -12.3679
            47  C8x C    35.3789  -12.9795
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10   11   4 1 #Down
            11    4  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    6  16 1
            16    7  17 1
            17    9  18 1 #Down
            18    9  19 1
            19    9  20 1 #Up
            20   10  21 1 #Down
            21   12  22 1
            22   14  23 1
            23   15  24 1
            24   15  25 1 #Up
            25   16  26 1 #Down
            26   17  27 1
            27   17  28 1 #Up
            28   19  29 1 #Down
            29   20  30 1
            30   21  31 1
            31   22  32 1
            32   24  33 1 #Down
            33   25  34 1
            34   26  35 1
            35   27  36 1 #Up
            36   30  37 1
            37   34  38 1
            38   34  39 2
            39   35  40 1
            40   35  41 2
            41   36  42 1
            42   40  43 2
            43   40  44 1
            44   43  45 1
            45   44  46 2
            46   45  47 2
            47   10  11 1
            48   11  15 1
            49   12  18 1
            50   13  19 1
            51   16  17 1
            52   24  27 1
            53   46  47 1
///
ENTRY       C08656                      Compound
NAME        Ajaconine
FORMULA     C22H33NO3
MASS        359.246
REMARK
DBLINKS     CAS: 545-61-9
            PubChem: 10849
            ChEBI: 2523
            KNApSAcK: C00001612 C00027824
            3DMET: B02306
            NIKKAJI: J13.159H
ATOM        26
            1   C1z C    -0.2138    0.0310
            2   C1y C     0.4552    0.4103
            3   C1y C    -0.2172   -0.7414
            4   C1y C    -0.2207    0.7966
            5   C1x C    -0.8724    0.4138
            6   C1z C     1.1138    0.0241
            7   C1x C     0.4621    1.1759
            8   C1z C    -0.8724   -1.1241
            9   C1x C     0.4483   -1.1276
            10  N1y N    -1.1103   -0.3586
            11  O2x O     0.4414   -0.3586
            12  C1x C    -1.5414    0.0310
            13  C1y C     1.1138   -0.7414
            14  C1y C     1.7793    0.4000
            15  C1x C     0.7207    0.6897
            16  C1y C     1.1276    1.5517
            17  C1x C    -1.2655   -1.7862
            18  C1x C    -1.5414   -0.7414
            19  C1a C    -0.6793   -1.8621
            20  C1b C    -1.7724    0.0276
            21  C2y C     1.7862    1.1621
            22  O1a O     2.4379    0.0172
            23  C1x C     1.5069    0.8931
            24  C1b C    -2.4345   -0.3586
            25  C2a C     2.4483    1.5517
            26  O1a O    -3.1000    0.0276
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1
            18    8  19 1 #Up
            19   10  20 1
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1
            23   20  24 1
            24   21  25 2
            25   24  26 1
            26    9  13 1
            27   10  17 1
            28   13  11 1 #Down
            29   12  18 1
            30   16  21 1
            31   16  23 1 #Down
///
ENTRY       C08657                      Compound
NAME        Anhwiedelphinine
FORMULA     C35H44N2O10
MASS        652.2996
REMARK
DBLINKS     CAS: 102503-60-6
            PubChem: 10850
            KNApSAcK: C00001613
            3DMET: B02307
            NIKKAJI: J492.836I
ATOM        47
            1   C1z C     0.2138    1.3310
            2   C1y C     0.2138    0.5345
            3   C1y C     0.7828    1.7862
            4   C1y C     0.2069    2.1172
            5   C1y C    -0.4655    1.7207
            6   C1z C    -0.4655    0.1448
            7   C1y C     0.8103    0.0655
            8   C1y C     1.5138    1.6172
            9   C1x C     0.7172    2.5310
            10  C1z C     1.5552    0.2483
            11  N2x N    -0.7517    0.8828
            12  C1x C    -1.1517    1.3310
            13  O2a O    -0.4655    2.5138
            14  C2x C    -0.7897   -0.5379
            15  C1x C    -1.1517    0.5379
            16  C1b C    -0.1621   -0.5379
            17  O2a O     0.6379   -0.7034
            18  C1z C     1.8655    0.9690
            19  C1y C     1.8966    2.2586
            20  C1y C     1.4000    2.8207
            21  O1a O     2.0207   -0.3862
            22  C1a C    -1.1483    2.9069
            23  O7a O    -0.1655   -1.3276
            24  C1a C     1.2241   -1.2345
            25  C1x C     2.7897    1.3931
            26  O1a O     2.5483    0.5759
            27  O2a O     3.2345    2.9276
            28  C1y C     2.1448    2.8241
            29  C7a C    -0.7759   -1.6759
            30  C1a C     3.8793    2.5586
            31  O2a O     2.6172    3.4586
            32  C8y C    -0.7793   -2.3828
            33  O6a O    -1.3862   -1.3207
            34  C1a C     2.3034    4.1793
            35  C8y C    -1.3897   -2.7276
            36  C8x C    -0.1759   -2.7345
            37  N1y N    -1.9966   -2.3724
            38  C8x C    -1.3966   -3.4276
            39  C8x C    -0.1793   -3.4379
            40  C5x C    -2.2000   -1.6931
            41  C5x C    -2.5759   -2.7690
            42  C8x C    -0.7897   -3.7897
            43  C1x C    -2.9000   -1.6828
            44  O5x O    -1.7690   -1.1310
            45  C1y C    -3.1345   -2.3448
            46  O5x O    -2.5931   -3.4724
            47  C1a C    -3.8069   -2.5483
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9    10   4 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   13  22 1
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 1 #Up
            26   19  27 1 #Down
            27   20  28 1
            28   23  29 1
            29   27  30 1
            30   28  31 1 #Up
            31   29  32 1
            32   29  33 2
            33   31  34 1
            34   32  35 2
            35   32  36 1
            36   35  37 1
            37   35  38 1
            38   36  39 2
            39   37  40 1
            40   37  41 1
            41   38  42 2
            42   40  43 1
            43   40  44 2
            44   41  45 1
            45   41  46 2
            46   45  47 1 #Up
            47    7  10 1
            48   10  18 1
            49   11  14 2
            50   12  15 1
            51   19  20 1
            52   25  28 1
            53   39  42 1
            54   43  45 1
///
ENTRY       C08658                      Compound
NAME        Anopterine
FORMULA     C31H43NO7
MASS        541.304
REMARK
DBLINKS     CAS: 38826-62-9
            PubChem: 10851
            KNApSAcK: C00001614
            3DMET: B05271
            NIKKAJI: J17.934E
ATOM        39
            1   C1z C    -0.4241   -0.7414
            2   C1y C     0.2207   -0.3724
            3   C1y C    -0.4310    0.0034
            4   C1z C    -0.4276   -1.4897
            5   C1x C    -1.0690   -0.3655
            6   C1z C     0.8586   -0.7517
            7   C1y C     0.2310    0.3655
            8   C1y C     1.5069   -0.3862
            9   N1y N    -1.3000   -1.1172
            10  C1z C    -1.0690   -1.8586
            11  C1y C     0.2138   -1.8621
            12  O1a O    -0.4345   -2.2310
            13  C1y C    -1.7172   -0.7414
            14  C1x C     0.8655   -1.4931
            15  C1x C     1.5035   -1.1207
            16  C1y C     0.8759    0.7310
            17  O7a O    -0.4138    0.7448
            18  C1y C     1.5103    0.3517
            19  C1x C    -1.4483   -2.5035
            20  C1a C    -2.7276   -1.1172
            21  C1x C    -1.7172   -1.4897
            22  C1a C    -1.0759   -2.6103
            23  O1a O     0.2069   -2.6103
            24  O1a O    -2.2483   -0.2103
            25  C2y C     2.1517   -0.0172
            26  O7a O     0.8724    1.4724
            27  C7a C    -0.7862    1.3897
            28  C2a C     2.8000    0.3586
            29  C7a C     1.2345    2.1172
            30  C2c C    -1.5276    1.3897
            31  O6a O    -0.4172    2.0379
            32  C2c C     1.9759    2.1172
            33  O6a O     0.8621    2.7655
            34  C2b C    -1.9000    0.7448
            35  C1a C    -1.9069    2.0379
            36  C2b C     2.3517    1.4759
            37  C1a C     2.3483    2.7621
            38  C1a C    -2.6448    0.7448
            39  C1a C     3.0931    1.4759
BOND        44
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    7  17 1 #Down
            17   18   8 1 #Down
            18    9  19 1
            19    9  20 1
            20   10  21 1
            21   10  22 1 #Up
            22   11  23 1 #Down
            23   13  24 1 #Down
            24   15  25 1
            25   16  26 1 #Down
            26   17  27 1
            27   25  28 2
            28   26  29 1
            29   27  30 1
            30   27  31 2
            31   29  32 1
            32   29  33 2
            33   30  34 2
            34   30  35 1
            35   32  36 2
            36   32  37 1
            37   34  38 1
            38   36  39 1
            39    6   8 1 #Down
            40   10  19 1 #Down
            41   11  14 1
            42   13  21 1
            43   16  18 1
            44   18  25 1
///
ENTRY       C08659                      Compound
NAME        Anthranoyllycoctonine;
            Inuline
FORMULA     C32H46N2O8
MASS        586.3254
REMARK
DBLINKS     CAS: 22413-78-1
            PubChem: 10852
            KNApSAcK: C00001615
            3DMET: B02308
            NIKKAJI: J15.936K
ATOM        42
            1   C1z C    -0.1483    0.8828
            2   C1y C    -0.1483    0.1069
            3   C1y C    -0.1552    1.6517
            4   C1y C     0.4069    1.3310
            5   C1y C    -0.8103    1.2655
            6   C1z C    -0.8103   -0.2759
            7   C1y C     0.4345   -0.3483
            8   C1z C     1.1621   -0.1724
            9   N1y N    -1.0931    0.4483
            10  C1y C     1.1207    1.1655
            11  C1x C     0.3448    2.0552
            12  C1x C    -1.4793    0.8828
            13  O2a O    -0.8103    2.0379
            14  C1x C    -1.1241   -0.9414
            15  C1x C    -1.4793    0.1103
            16  C1b C    -0.5138   -0.9414
            17  O2a O     0.2655   -1.1000
            18  C1z C     1.4621    0.5345
            19  O1a O     1.6138   -0.7897
            20  C1b C    -1.7862    0.8517
            21  C1y C     1.4931    1.7897
            22  C1y C     1.0103    2.3379
            23  C1a C    -1.4759    2.4207
            24  O7a O    -0.5172   -1.7103
            25  C1a C     0.8379   -1.6172
            26  C1x C     2.3655    0.9448
            27  O1a O     2.1276    0.1483
            28  C1a C    -2.4828    0.4483
            29  O2a O     2.8000    2.4414
            30  C1y C     1.7345    2.3414
            31  C7a C    -1.1103   -2.0483
            32  C1a C     3.4276    2.0828
            33  O2a O     2.1966    2.9621
            34  C8y C    -1.1138   -2.7379
            35  O6a O    -1.7103   -1.7035
            36  C1a C     1.8897    3.6655
            37  C8y C    -1.7138   -3.0759
            38  C8x C    -0.5276   -3.0828
            39  C8x C    -1.7207   -3.7552
            40  N1a N    -2.3034   -2.7276
            41  C8x C    -0.5310   -3.7655
            42  C8x C    -1.1241   -4.1103
BOND        48
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   24  31 1
            31   29  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 2
            35   33  36 1
            36   34  37 2
            37   34  38 1
            38   37  39 1
            39   37  40 1
            40   38  41 2
            41   39  42 2
            42    7   8 1
            43    9  14 1
            44   10  18 1
            45   12  15 1
            46   21  22 1
            47   26  30 1
            48   41  42 1
///
ENTRY       C08660                      Compound
NAME        Atisine
FORMULA     C22H33NO2
MASS        343.2511
REMARK
PATHWAY     map01066  Biosynthesis of alkaloids derived from terpenoid and polyketide
DBLINKS     CAS: 466-43-3
            PubChem: 10853
            ChEBI: 2909
            KNApSAcK: C00001616
            3DMET: B05272
            NIKKAJI: J12.048K
ATOM        25
            1   C1z C    -0.3069   -0.0724
            2   C1y C     0.3690    0.3138
            3   C1y C    -0.3103   -0.8517
            4   C1y C    -0.3138    0.7034
            5   C1x C    -0.9793    0.3172
            6   C1z C     1.0379   -0.0793
            7   C1x C     0.3759    1.0897
            8   C1z C    -0.9793   -1.2379
            9   C1x C     0.3621   -1.2414
            10  N1y N    -1.2207   -0.4690
            11  O2x O    -1.0690    0.9069
            12  C1x C    -1.6552   -0.0724
            13  C1x C     1.0379   -0.8552
            14  C1y C     1.7103    0.3000
            15  C1x C     0.6414    0.6000
            16  C1y C     1.0483    1.4690
            17  C1x C    -1.3759   -1.9138
            18  C1x C    -1.6552   -0.8517
            19  C1a C    -0.7828   -1.9931
            20  C1x C    -2.0241   -0.0414
            21  C1x C    -1.8207    0.7069
            22  C2y C     1.7172    1.0793
            23  O1a O     2.3793   -0.0828
            24  C1x C     1.4310    0.8034
            25  C2a C     2.3862    1.4690
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Either
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1
            18    8  19 1 #Up
            19   10  20 1
            20   11  21 1
            21   14  22 1
            22   14  23 1 #Up
            23   15  24 1
            24   22  25 2
            25    9  13 1
            26   10  17 1
            27   12  18 1
            28   16  22 1
            29   16  24 1 #Down
            30   20  21 1
///
ENTRY       C08661                      Compound
NAME        Avadharidine;
            Aconitane-7,8-diol,
            4-(((2-((4-amino-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl-
            1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-
FORMULA     C36H51N3O10
MASS        685.3574
REMARK
DBLINKS     CAS: 509-16-0
            PubChem: 10854
            ChEBI: 2934
            KNApSAcK: C00001617
            3DMET: B02309
            NIKKAJI: J39.312F
ATOM        49
            1   C1z C     0.4345    1.3345
            2   C1y C     0.4345    0.5379
            3   C1y C     0.4276    2.1207
            4   C1y C     1.0035    1.7897
            5   C1y C    -0.2448    1.7241
            6   C1z C    -0.2448    0.1483
            7   C1y C     1.0310    0.0690
            8   C1z C     1.7759    0.2517
            9   N1y N    -0.5310    0.8862
            10  C1y C     1.7345    1.6207
            11  C1x C     0.9379    2.5345
            12  C1x C    -0.9310    1.3345
            13  O2a O    -0.2448    2.5172
            14  C1x C    -0.5690   -0.5345
            15  C1x C    -0.9310    0.5414
            16  C1b C     0.0586   -0.5345
            17  O2a O     0.8586   -0.7000
            18  C1z C     2.0862    0.9724
            19  O1a O     2.2414   -0.3828
            20  C1b C    -1.2483    1.3000
            21  C1y C     2.1172    2.2621
            22  C1y C     1.6207    2.8241
            23  C1a C    -0.9276    2.9103
            24  O7a O     0.0552   -1.3241
            25  C1a C     1.4448   -1.2310
            26  C1x C     3.0103    1.3966
            27  O1a O     2.7690    0.5793
            28  C1a C    -1.9586    0.8862
            29  O2a O     3.4552    2.9310
            30  C1y C     2.3655    2.8276
            31  C7a C    -0.5552   -1.6724
            32  C1a C     4.1000    2.5621
            33  O2a O     2.8379    3.4621
            34  C8y C    -0.5586   -2.3793
            35  O6a O    -1.1655   -1.3172
            36  C1a C     2.5241    4.1828
            37  C8y C    -1.1690   -2.7241
            38  C8x C     0.0448   -2.7310
            39  N1b N    -1.7759   -2.3690
            40  C8x C    -1.1759   -3.4241
            41  C8x C     0.0414   -3.4345
            42  C5a C    -2.3862   -2.7138
            43  C8x C    -0.5690   -3.7862
            44  C1b C    -2.9897   -2.3655
            45  O5a O    -2.3897   -3.4103
            46  C1b C    -3.5931   -2.7103
            47  C5a C    -4.1966   -2.3586
            48  N1a N    -4.8000   -2.7069
            49  O5a O    -4.2000   -1.6586
BOND        55
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Down
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   24  31 1
            31   29  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 2
            35   33  36 1
            36   34  37 2
            37   34  38 1
            38   37  39 1
            39   37  40 1
            40   38  41 2
            41   39  42 1
            42   40  43 2
            43   42  44 1
            44   42  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   47  49 2
            49    7   8 1
            50    9  14 1
            51   10  18 1
            52   12  15 1
            53   21  22 1
            54   26  30 1
            55   41  43 1
///
ENTRY       C08662                      Compound
NAME        Barbinine;
            Aconitan-14-one,
            7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-
            pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-,
            (1-alpha,4(S),6-beta,16-beta)-
FORMULA     C36H46N2O10
MASS        666.3152
REMARK
DBLINKS     CAS: 123497-99-4
            PubChem: 10855
            ChEBI: 2992
            KNApSAcK: C00001618
            3DMET: B02310
            NIKKAJI: J672.132J
ATOM        48
            1   C1z C     0.3621    1.3035
            2   C1y C     0.3655    0.5517
            3   C1y C     0.3552    2.0552
            4   C1y C     0.9483    1.7793
            5   C1y C    -0.2897    1.6793
            6   C1z C    -0.2897    0.1655
            7   C1y C     0.9621    0.0759
            8   C1z C     1.6965    0.2517
            9   N1y N    -0.5172    0.8828
            10  C1y C     1.6862    1.6207
            11  C1x C     0.8655    2.5276
            12  C1x C    -0.9483    1.3035
            13  O2a O    -0.2931    2.4310
            14  C1x C    -0.4897   -0.5586
            15  C1x C    -0.9483    0.5483
            16  C1b C     0.0759   -0.4862
            17  O2a O     0.9586   -0.6759
            18  C1z C     2.0241    0.9414
            19  O1a O     2.2310   -0.2793
            20  C1b C    -1.2931    1.2586
            21  C5x C     2.0690    2.2759
            22  C1y C     1.5586    2.8379
            23  C1a C    -0.9483    2.8069
            24  O7a O     0.0759   -1.2379
            25  C1a C     1.6069   -1.0517
            26  C1x C     2.8586    1.3655
            27  O1a O     2.6724    0.5690
            28  C1a C    -1.9483    0.8828
            29  O5x O     3.1517    2.8862
            30  C1y C     2.3138    2.8414
            31  C7a C    -0.5724   -1.6103
            32  O2a O     2.6862    3.5000
            33  C8y C    -0.5793   -2.3690
            34  O6a O    -1.2379   -1.2345
            35  C1a C     2.3000    4.1448
            36  C8y C    -1.2414   -2.7379
            37  C8x C     0.0690   -2.7448
            38  N1y N    -1.8862   -2.3586
            39  C8x C    -1.2414   -3.4931
            40  C8x C     0.0655   -3.5000
            41  C5x C    -2.0828   -1.6276
            42  C5x C    -2.5207   -2.7690
            43  C8x C    -0.5862   -3.8793
            44  C1x C    -2.8414   -1.5931
            45  O5x O    -1.7138   -0.9655
            46  C1y C    -3.1103   -2.2966
            47  O5x O    -2.5241   -3.5207
            48  C1a C    -3.8414   -2.4897
BOND        55
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 2
            29   22  30 1
            30   24  31 1
            31   30  32 1 #Up
            32   31  33 1
            33   31  34 2
            34   32  35 1
            35   33  36 2
            36   33  37 1
            37   36  38 1
            38   36  39 1
            39   37  40 2
            40   38  41 1
            41   38  42 1
            42   39  43 2
            43   41  44 1
            44   41  45 2
            45   42  46 1
            46   42  47 2
            47   46  48 1 #Up
            48    7   8 1
            49    9  14 1
            50   10  18 1
            51   12  15 1
            52   21  22 1
            53   26  30 1
            54   40  43 1
            55   44  46 1
///
ENTRY       C08663                      Compound
NAME        Beiwutine
FORMULA     C32H43NO12
MASS        633.2785
REMARK
DBLINKS     CAS: 76918-93-9
            PubChem: 10856
            KNApSAcK: C00001619
            3DMET: B02311
            NIKKAJI: J148.906B
ATOM        45
            1   C1z C    -1.2897   -0.1724
            2   C1z C    -0.7379    0.2690
            3   C1y C    -1.2897   -0.9414
            4   C1y C    -1.3000    0.5931
            5   C1y C    -1.9483    0.2103
            6   C1y C    -0.0310    0.1103
            7   C1x C    -0.8034    0.9897
            8   O1a O    -0.2793    0.7345
            9   C1z C    -1.9483   -1.3241
            10  C1y C    -0.7138   -1.4000
            11  C1y C     0.0069   -1.2241
            12  N1y N    -2.2310   -0.6069
            13  C1x C    -2.6207   -0.1724
            14  O2a O    -1.9483    0.9759
            15  C1z C     0.3172   -0.5276
            16  C1y C     0.3414    0.7310
            17  C1z C    -0.1379    1.2759
            18  C1x C    -2.2655   -1.9862
            19  C1y C    -2.6207   -0.9414
            20  C1b C    -1.6517   -1.9862
            21  O1a O    -0.8793   -2.1483
            22  C1a C    -2.8931   -0.2241
            23  C1a C    -2.6172    1.3621
            24  C1y C     1.2103   -0.1103
            25  O7a O     0.9759   -0.9069
            26  O7a O     1.6448    1.3793
            27  C1y C     0.5897    1.2793
            28  O1a O     0.0241    1.9862
            29  O1a O    -3.2828   -1.3241
            30  O2a O    -1.6586   -2.7552
            31  O1a O     1.8793   -0.4862
            32  C7a C     0.9759   -1.6724
            33  C7a C     2.2759    1.0207
            34  O2a O     1.0414    1.8966
            35  C1a C    -2.2517   -3.0897
            36  C1a C     1.6414   -2.0586
            37  O6a O     0.3103   -2.0552
            38  C8y C     2.8966    1.3793
            39  O6a O     2.2759    0.3000
            40  C1a C     0.7414    2.6000
            41  C8x C     3.5172    1.0207
            42  C8x C     2.8966    2.1000
            43  C8x C     4.1448    1.3793
            44  C8x C     3.5172    2.4621
            45  C8x C     4.1414    2.1000
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10   11   4 1 #Down
            11    4  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    6  16 1
            16    7  17 1
            17    9  18 1 #Down
            18    9  19 1
            19    9  20 1 #Up
            20   10  21 1 #Down
            21   12  22 1
            22   14  23 1
            23   15  24 1
            24   15  25 1 #Up
            25   16  26 1 #Down
            26   17  27 1
            27   17  28 1 #Up
            28   19  29 1 #Down
            29   20  30 1
            30   24  31 1 #Down
            31   25  32 1
            32   26  33 1
            33   27  34 1 #Up
            34   30  35 1
            35   32  36 1
            36   32  37 2
            37   33  38 1
            38   33  39 2
            39   34  40 1
            40   38  41 2
            41   38  42 1
            42   41  43 1
            43   42  44 2
            44   43  45 2
            45   10  11 1
            46   11  15 1
            47   12  18 1
            48   13  19 1
            49   16  17 1
            50   24  27 1
            51   44  45 1
///
ENTRY       C08664                      Compound
NAME        Bikhaconitine
FORMULA     C36H51NO11
MASS        673.3462
REMARK
DBLINKS     CAS: 6078-26-8
            PubChem: 10857
            KNApSAcK: C00001620
            3DMET: B02312
            NIKKAJI: J9.854J
ATOM        48
            1   C1z C    -1.6310   -0.3655
            2   C1y C    -1.0724    0.0793
            3   C1y C    -1.6414    0.4069
            4   C1y C    -1.6310   -1.1414
            5   C1y C    -2.3000    0.0207
            6   C1y C    -0.3586   -0.0793
            7   C1x C    -1.1379    0.8103
            8   C1y C    -0.3207   -1.4310
            9   N1y N    -2.5828   -0.8034
            10  C1z C    -2.3000   -1.5310
            11  C1y C    -1.0483   -1.6069
            12  C1x C    -2.9724   -0.3655
            13  O2a O    -2.3000    0.7966
            14  C1z C    -0.0103   -0.7241
            15  C1y C     0.0138    0.5448
            16  C1z C    -0.4655    1.0966
            17  C1x C    -2.6172   -2.2000
            18  C1b C    -3.2517   -0.4172
            19  C1x C    -2.9724   -1.1414
            20  C1b C    -1.9931   -2.2000
            21  O2a O    -1.2138   -2.3621
            22  C1a C    -2.9690    1.1862
            23  C1x C     0.8931   -0.3034
            24  O7a O     0.6586   -1.1069
            25  O7a O     1.3345    1.2034
            26  C1y C     0.2690    1.1000
            27  O1a O    -0.3034    1.8138
            28  C1a C    -3.9172   -0.8034
            29  O2a O    -2.0000   -2.9724
            30  C1a C    -0.6379   -2.8828
            31  C7a C     0.6586   -1.8828
            32  C7a C     1.9724    0.8414
            33  O2a O     0.7241    1.7241
            34  C1a C    -2.6034   -3.3103
            35  C1a C     1.3310   -2.2724
            36  O6a O    -0.0172   -2.2690
            37  C8y C     2.5966    1.2034
            38  O6a O     1.9724    0.1103
            39  C1a C     0.4241    2.4345
            40  C8x C     2.5966    1.9276
            41  C8x C     3.2241    0.8414
            42  C8y C     3.2241    2.2931
            43  C8x C     3.8586    1.2034
            44  C8y C     3.8552    1.9276
            45  O2a O     3.2241    3.0172
            46  O2a O     4.4793    2.2931
            47  C1a C     3.8483    3.3759
            48  C1a C     5.1034    1.9276
BOND        54
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    9  17 1
            17    9  18 1
            18   10  19 1
            19   10  20 1 #Up
            20   11  21 1 #Down
            21   13  22 1
            22   14  23 1
            23   14  24 1 #Up
            24   15  25 1 #Down
            25   16  26 1
            26   16  27 1 #Up
            27   18  28 1
            28   20  29 1
            29   21  30 1
            30   24  31 1
            31   25  32 1
            32   26  33 1 #Up
            33   29  34 1
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   32  38 2
            38   33  39 1
            39   37  40 1
            40   37  41 2
            41   40  42 2
            42   41  43 1
            43   42  44 1
            44   42  45 1
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48    8  11 1
            49    8  14 1
            50   10  17 1 #Down
            51   12  19 1
            52   15  16 1
            53   23  26 1
            54   43  44 2
///
ENTRY       C08665                      Compound
NAME        Browniine;
            Aconitane-7,8,14-triol,
            20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-,
            (1-alpha,6-beta,14-alpha,16-beta)-
FORMULA     C25H41NO7
MASS        467.2883
REMARK
DBLINKS     CAS: 5140-42-1
            PubChem: 10858
            ChEBI: 3187
            KNApSAcK: C00001621
            3DMET: B02313
            NIKKAJI: J40.042D
ATOM        33
            1   C1z C    -0.3655    0.1793
            2   C1y C    -0.3655   -0.5621
            3   C1y C    -0.3759    0.9241
            4   C1y C     0.1759    0.6138
            5   C1y C    -1.0000    0.5552
            6   C1z C    -1.0000   -0.9345
            7   C1y C     0.1966   -1.0069
            8   C1z C     0.8966   -0.8379
            9   N1y N    -1.2759   -0.2379
            10  C1y C     0.8621    0.4586
            11  C1x C     0.1103    1.3138
            12  C1x C    -1.6517    0.1793
            13  O2a O    -1.0000    1.3000
            14  C1x C    -1.3103   -1.5793
            15  C1x C    -1.6517   -0.5621
            16  C1b C    -0.7138   -1.5793
            17  O2a O     0.0379   -1.7345
            18  C1z C     1.1966   -0.1621
            19  O1a O     1.4586   -1.4000
            20  C1b C    -1.9207    0.1345
            21  C1y C     1.2207    1.0586
            22  C1y C     0.7586    1.5862
            23  C1a C    -1.6483    1.6724
            24  O2a O    -0.7207   -2.3241
            25  C1a C     0.5897   -2.2379
            26  C1x C     2.0655    0.2414
            27  O1a O     1.8345   -0.5345
            28  C1a C    -2.5621   -0.2379
            29  O1a O     2.4862    1.6897
            30  C1y C     1.4621    1.5897
            31  C1a C    -1.2966   -2.6483
            32  O2a O     1.9000    2.1897
            33  C1a C     1.6103    2.8793
BOND        38
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   24  31 1
            31   30  32 1 #Up
            32   32  33 1
            33    7   8 1
            34    9  14 1
            35   10  18 1
            36   12  15 1
            37   21  22 1
            38   26  30 1
///
ENTRY       C08666                      Compound
NAME        Cammaconine;
            Columbiananine
FORMULA     C23H37NO5
MASS        407.2672
REMARK
DBLINKS     CAS: 32152-70-8
            PubChem: 10859
            KNApSAcK: C00001622
            3DMET: B02314
            NIKKAJI: J39.982E
ATOM        29
            1   C1z C    -0.3310   -0.0931
            2   C1y C    -0.3310   -0.8310
            3   C1y C    -0.3414    0.6379
            4   C1y C     0.2000    0.3310
            5   C1y C    -0.9586    0.2759
            6   C1z C    -0.9586   -1.1931
            7   C1x C     0.2207   -1.2621
            8   C1y C     0.9103   -1.0966
            9   N1y N    -1.2310   -0.5069
            10  C1y C     0.8724    0.1793
            11  C1x C     0.1345    1.0207
            12  C1x C    -1.6035   -0.0931
            13  O2a O    -0.9586    1.0069
            14  C1x C    -1.2655   -1.8276
            15  C1x C    -1.6035   -0.8310
            16  C1b C    -0.6759   -1.8276
            17  C1z C     1.2069   -0.4345
            18  C1b C    -1.8621   -0.1414
            19  C1y C     1.2310    0.7724
            20  C1y C     0.7759    1.2966
            21  C1a C    -1.6000    1.3793
            22  O1a O    -0.6828   -2.5655
            23  C1x C     2.0621   -0.0310
            24  O1a O     1.8379   -0.7966
            25  C1a C    -2.5000   -0.5069
            26  O1a O     2.4793    1.3897
            27  C1y C     1.4655    1.3000
            28  O2a O     1.9000    1.8862
            29  C1a C     1.6138    2.5621
BOND        34
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    8  17 1
            17    9  18 1
            18   10  19 1
            19   11  20 1
            20   13  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1
            25   19  26 1 #Down
            26   20  27 1
            27   27  28 1 #Up
            28   28  29 1
            29    7   8 1
            30    9  14 1
            31   10  17 1
            32   12  15 1
            33   19  20 1
            34   23  27 1
///
ENTRY       C08667                      Compound
NAME        Cardiopetalidine
FORMULA     C21H33NO4
MASS        363.241
REMARK
DBLINKS     CAS: 75375-44-9
            PubChem: 10860
            KNApSAcK: C00001623
            3DMET: B02315
            NIKKAJI: J2.766.472E
ATOM        26
            1   C1z C    -0.3345    0.0966
            2   C1y C    -0.3448    0.8207
            3   C1y C    -0.3345   -0.6345
            4   C1y C     0.1862    0.5172
            5   C1y C    -0.9586    0.4586
            6   C1z C     0.8931   -0.9000
            7   N1y N    -1.2276   -0.3138
            8   C1x C     0.2103   -1.0655
            9   C1z C    -0.9586   -0.9931
            10  C1y C     0.8552    0.3655
            11  C1x C     0.1241    1.2000
            12  C1x C    -1.5966    0.0966
            13  O1a O    -0.9586    1.1862
            14  C1z C     1.1828   -0.2379
            15  O1a O     1.4414   -1.4517
            16  C1x C    -1.2621   -1.6207
            17  C1b C    -1.8552    0.0448
            18  C1x C    -1.5966   -0.6345
            19  C1a C    -0.6759   -1.6207
            20  C1y C     1.2069    0.9483
            21  C1y C     0.7586    1.4690
            22  C1x C     2.0310    0.1552
            23  O1a O     1.8103   -0.6000
            24  C1a C    -2.4828   -0.3138
            25  O1a O     2.4448    1.5655
            26  C1x C     1.4448    1.4724
BOND        31
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    7  17 1
            17    9  18 1
            18    9  19 1 #Up
            19   10  20 1
            20   11  21 1
            21   14  22 1
            22   14  23 1 #Up
            23   17  24 1
            24   20  25 1 #Down
            25   21  26 1
            26    6   8 1
            27    9  16 1 #Down
            28   10  14 1
            29   12  18 1
            30   20  21 1
            31   22  26 1
///
ENTRY       C08668                      Compound
NAME        Cashmiradelphine
FORMULA     C37H52N2O11
MASS        700.3571
REMARK
DBLINKS     CAS: 69787-05-9
            PubChem: 10861
            KNApSAcK: C00001624
            3DMET: B02316
            NIKKAJI: J2.436.628F
ATOM        50
            1   C1z C     0.5414    1.3793
            2   C1y C     0.5414    0.5828
            3   C1y C     0.5345    2.1655
            4   C1y C     1.1103    1.8345
            5   C1y C    -0.1379    1.7690
            6   C1z C    -0.1379    0.1931
            7   C1y C     1.1379    0.1138
            8   C1z C     1.8828    0.2966
            9   N1y N    -0.4241    0.9310
            10  C1y C     1.8414    1.6655
            11  C1x C     1.0448    2.5793
            12  C1x C    -0.8241    1.3793
            13  O2a O    -0.1379    2.5621
            14  C1x C    -0.4621   -0.4897
            15  C1x C    -0.8241    0.5862
            16  C1b C     0.1655   -0.4897
            17  O2a O     0.9655   -0.6552
            18  C1z C     2.1931    1.0172
            19  O1a O     2.3483   -0.3379
            20  C1b C    -1.1379    1.3448
            21  C1y C     2.2241    2.3069
            22  C1y C     1.7276    2.8690
            23  C1a C    -0.8207    2.9552
            24  O7a O     0.1621   -1.2793
            25  C1a C     1.5517   -1.1862
            26  C1x C     3.1172    1.4414
            27  O1a O     2.8759    0.6241
            28  C1a C    -1.8517    0.9345
            29  O2a O     3.5621    2.9759
            30  C1y C     2.4724    2.8724
            31  C7a C    -0.4483   -1.6276
            32  C1a C     4.2069    2.6069
            33  O2a O     2.9448    3.5069
            34  C8y C    -0.4517   -2.3345
            35  O6a O    -1.0586   -1.2724
            36  C1a C     2.6310    4.2276
            37  C8y C    -1.0621   -2.6793
            38  C8x C     0.1517   -2.6862
            39  N1b N    -1.6690   -2.3241
            40  C8x C    -1.0690   -3.3793
            41  C8x C     0.1483   -3.3897
            42  C5a C    -2.2759   -2.6655
            43  C8x C    -0.4621   -3.7414
            44  C1b C    -2.8793   -2.3172
            45  O5a O    -2.2793   -3.3621
            46  C1b C    -3.4862   -2.6621
            47  C7a C    -4.0897   -2.3138
            48  O7a O    -4.6931   -2.6586
            49  O6a O    -4.0931   -1.6138
            50  C1a C    -5.2966   -2.3103
BOND        56
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   24  31 1
            31   29  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 2
            35   33  36 1
            36   34  37 2
            37   34  38 1
            38   37  39 1
            39   37  40 1
            40   38  41 2
            41   39  42 1
            42   40  43 2
            43   42  44 1
            44   42  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   47  49 2
            49   48  50 1
            50    7   8 1
            51    9  14 1
            52   10  18 1
            53   12  15 1
            54   21  22 1
            55   26  30 1
            56   41  43 1
///
ENTRY       C08669                      Compound
NAME        Cassaidine
FORMULA     C24H41NO4
MASS        407.3036
REMARK
DBLINKS     CAS: 26296-41-3
            PubChem: 10862
            KNApSAcK: C00001625
            3DMET: B02317
            NIKKAJI: J16.935H
ATOM        29
            1   C1z C    -1.6035   -0.5793
            2   C1y C    -1.6069   -1.4103
            3   C1y C    -0.8828   -0.1690
            4   C1x C    -2.3207   -0.1690
            5   C1a C    -1.6103    0.2483
            6   C1z C    -2.3207   -1.8241
            7   C1x C    -0.8897   -1.8276
            8   C1y C    -0.1724   -0.5862
            9   C1x C    -0.8759    0.6552
            10  C1x C    -3.0379   -0.5793
            11  C1y C    -3.0379   -1.4103
            12  C1a C    -2.7414   -2.5414
            13  C1a C    -2.1069   -2.6241
            14  C1y C    -0.1759   -1.4138
            15  C1y C     0.5483   -0.1828
            16  C1x C    -0.1586    1.0655
            17  O1a O    -3.7586   -1.8207
            18  O1a O     0.5379   -1.8241
            19  C2y C     0.5552    0.6448
            20  C1a C     1.2621   -0.5931
            21  C2b C     1.2759    1.0552
            22  C7a C     1.2793    1.8793
            23  O7a O     1.9966    2.2897
            24  O6a O     0.5586    2.2897
            25  C1b C     2.7138    1.8828
            26  C1b C     3.4241    2.2966
            27  N1c N     4.1414    1.8862
            28  C1a C     4.8586    2.3000
            29  C1a C     4.1414    1.0621
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   11  17 1 #Up
            17   14  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    8  14 1
            30   10  11 1
            31   16  19 1
///
ENTRY       C08670                      Compound
NAME        Cassaine
FORMULA     C24H39NO4
MASS        405.2879
REMARK
DBLINKS     CAS: 468-76-8
            PubChem: 10863
            KNApSAcK: C00001626
            3DMET: B02318
            NIKKAJI: J10.137K
ATOM        29
            1   C1z C    -1.6035   -0.5793
            2   C1y C    -1.6069   -1.4103
            3   C1y C    -0.8828   -0.1690
            4   C1x C    -2.3207   -0.1690
            5   C1a C    -1.6103    0.2483
            6   C1z C    -2.3207   -1.8241
            7   C1x C    -0.8897   -1.8276
            8   C1y C    -0.1724   -0.5862
            9   C1x C    -0.8759    0.6552
            10  C1x C    -3.0379   -0.5793
            11  C1y C    -3.0379   -1.4103
            12  C1a C    -2.7414   -2.5414
            13  C1a C    -2.1069   -2.6241
            14  C5x C    -0.1759   -1.4138
            15  C1y C     0.5483   -0.1828
            16  C1x C    -0.1586    1.0655
            17  O1a O    -3.7586   -1.8207
            18  O5x O     0.5379   -1.8241
            19  C2y C     0.5552    0.6448
            20  C1a C     1.2621   -0.5931
            21  C2b C     1.2759    1.0552
            22  C7a C     1.2793    1.8793
            23  O7a O     1.9966    2.2897
            24  O6a O     0.5586    2.2897
            25  C1b C     2.7138    1.8828
            26  C1b C     3.4241    2.2966
            27  N1c N     4.1414    1.8862
            28  C1a C     4.8586    2.3000
            29  C1a C     4.1414    1.0621
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   11  17 1 #Up
            17   14  18 2
            18   15  19 1
            19   15  20 1 #Down
            20   19  21 2
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    8  14 1
            30   10  11 1
            31   16  19 1
///
ENTRY       C08671                      Compound
NAME        Condelphine
FORMULA     C25H39NO6
MASS        449.2777
REMARK
DBLINKS     CAS: 7633-69-4
            PubChem: 10864
            KNApSAcK: C00001627
            3DMET: B02319
            NIKKAJI: J40.280J
ATOM        32
            1   C1z C    -0.6586   -0.0483
            2   C1y C    -0.1241    0.3828
            3   C1y C    -0.6690    0.6931
            4   C1y C    -0.6586   -0.7931
            5   C1y C    -1.3000    0.3241
            6   C1y C     0.5655    0.2276
            7   C1x C    -0.1862    1.0828
            8   C1y C     0.6000   -1.0690
            9   N1y N    -1.5690   -0.4690
            10  C1z C    -1.3000   -1.1655
            11  C1x C    -0.1000   -1.2345
            12  C1x C    -1.9483   -0.0483
            13  O1a O    -1.3000    1.0690
            14  C1z C     0.9034   -0.3931
            15  C1y C     0.9276    0.8276
            16  C1y C     0.4586    1.3552
            17  C1x C    -1.6035   -1.8103
            18  C1b C    -2.2172   -0.0966
            19  C1x C    -1.9483   -0.7931
            20  C1b C    -1.0069   -1.8103
            21  C1x C     1.7655    0.0138
            22  O1a O     1.5414   -0.7621
            23  O7a O     2.1931    1.4586
            24  C1y C     1.1621    1.3586
            25  C1a C    -2.8552   -0.4690
            26  O2a O    -1.0138   -2.5552
            27  C7a C     2.8034    1.1138
            28  O2a O     1.6069    1.9621
            29  C1a C    -1.5897   -2.8793
            30  C1a C     3.4034    1.4586
            31  O6a O     2.8034    0.4138
            32  C1a C     1.3138    2.6483
BOND        37
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    9  17 1
            17    9  18 1
            18   10  19 1
            19   10  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   15  23 1 #Down
            23   16  24 1
            24   18  25 1
            25   20  26 1
            26   23  27 1
            27   24  28 1 #Up
            28   26  29 1
            29   27  30 1
            30   27  31 2
            31   28  32 1
            32    8  11 1
            33    8  14 1
            34   10  17 1 #Down
            35   12  19 1
            36   15  16 1
            37   21  24 1
///
ENTRY       C08672                      Compound
NAME        Cuauchichicine;
            Veatchine,15-deoxy-16,17-dihydro-15-oxo-, (16-beta,20S)-
FORMULA     C22H33NO2
MASS        343.2511
REMARK
DBLINKS     CAS: 545-60-8
            PubChem: 10865
            KNApSAcK: C00001628
            NIKKAJI: J40.305I
ATOM        25
            1   C1z C    -0.3897    0.0379
            2   C1y C     0.2793    0.4138
            3   C1y C    -0.3931   -0.7310
            4   C1y C    -0.4000    0.8034
            5   C1x C    -1.0517    0.4207
            6   C1z C     0.9345    0.0276
            7   C1x C     0.2862    1.1793
            8   C1z C    -1.0517   -1.1103
            9   C1x C     0.2724   -1.1138
            10  N1y N    -1.2897   -0.3483
            11  O2x O    -1.1379    1.0035
            12  C1x C    -1.7172    0.0379
            13  C1x C     1.5931    0.4034
            14  C5x C     1.5897   -0.3552
            15  C1x C     0.9414   -0.7345
            16  C1x C     0.9483    1.5448
            17  C1x C    -1.4448   -1.7759
            18  C1x C    -1.7172   -0.7276
            19  C1a C    -0.8586   -1.8552
            20  C1x C    -2.0862    0.0655
            21  C1x C    -1.8862    0.8069
            22  C1y C     1.6035    1.1621
            23  C1y C     2.2621    0.7793
            24  O5x O     1.7897   -1.0897
            25  C1a C     2.9241    1.1690
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 1
            12    6  13 1 #Down
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1
            18    8  19 1 #Up
            19   10  20 1
            20   11  21 1
            21   22  13 1 #Down
            22   14  23 1
            23   14  24 2
            24   23  25 1 #Up
            25    9  15 1
            26   10  17 1
            27   12  18 1
            28   16  22 1
            29   20  21 1
            30   22  23 1
///
ENTRY       C08673                      Compound
NAME        14-Deacetylnudicauline
FORMULA     C36H48N2O10
MASS        668.3309
REMARK
DBLINKS     CAS: 119347-24-9
            PubChem: 10866
            KNApSAcK: C00001629
            3DMET: B02320
            NIKKAJI: J492.837G
ATOM        48
            1   C1z C     0.3690    1.3379
            2   C1y C     0.3690    0.5414
            3   C1y C     0.3621    2.1241
            4   C1y C     0.9379    1.7931
            5   C1y C    -0.3103    1.7276
            6   C1z C    -0.3103    0.1517
            7   C1y C     0.9655    0.0724
            8   C1z C     1.7103    0.2552
            9   N1y N    -0.5966    0.8897
            10  C1y C     1.6690    1.6241
            11  C1x C     0.8724    2.5379
            12  C1x C    -0.9966    1.3379
            13  O2a O    -0.3103    2.5207
            14  C1x C    -0.6345   -0.5310
            15  C1x C    -0.9966    0.5448
            16  C1b C    -0.0069   -0.5310
            17  O2a O     0.7931   -0.6966
            18  C1z C     2.0207    0.9759
            19  O1a O     2.1759   -0.3793
            20  C1b C    -1.3103    1.3035
            21  C1y C     2.0517    2.2655
            22  C1y C     1.5552    2.8276
            23  C1a C    -0.9931    2.9138
            24  O7a O    -0.0103   -1.3207
            25  C1a C     1.3793   -1.2276
            26  C1x C     2.9448    1.4000
            27  O1a O     2.7034    0.5828
            28  C1a C    -2.0241    0.8931
            29  O1a O     3.3897    2.9345
            30  C1y C     2.3000    2.8310
            31  C7a C    -0.6207   -1.6690
            32  O2a O     2.7724    3.4655
            33  C8y C    -0.6241   -2.3759
            34  O6a O    -1.2310   -1.3138
            35  C1a C     2.4586    4.1862
            36  C8y C    -1.2345   -2.7207
            37  C8x C    -0.0207   -2.7276
            38  N1y N    -1.8414   -2.3655
            39  C8x C    -1.2414   -3.4207
            40  C8x C    -0.0241   -3.4310
            41  C5x C    -2.0448   -1.6862
            42  C5x C    -2.4207   -2.7621
            43  C8x C    -0.6345   -3.7828
            44  C1x C    -2.7448   -1.6759
            45  O5x O    -1.6138   -1.1241
            46  C1y C    -2.9793   -2.3379
            47  O5x O    -2.4379   -3.4655
            48  C1a C    -3.6517   -2.5414
BOND        55
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   24  31 1
            31   30  32 1 #Up
            32   31  33 1
            33   31  34 2
            34   32  35 1
            35   33  36 2
            36   33  37 1
            37   36  38 1
            38   36  39 1
            39   37  40 2
            40   38  41 1
            41   38  42 1
            42   39  43 2
            43   41  44 1
            44   41  45 2
            45   42  46 1
            46   42  47 2
            47   46  48 1 #Up
            48    7   8 1
            49    9  14 1
            50   10  18 1
            51   12  15 1
            52   21  22 1
            53   26  30 1
            54   40  43 1
            55   44  46 1
///
ENTRY       C08674                      Compound
NAME        Delavaine A
FORMULA     C38H54N2O11
MASS        714.3728
REMARK
DBLINKS     CAS: 109291-57-8
            PubChem: 10867
            KNApSAcK: C00001630
            3DMET: B05273
            NIKKAJI: J671.251G
ATOM        51
            1   C1z C     0.6000    1.4172
            2   C1y C     0.6000    0.6172
            3   C1y C     0.5931    2.2103
            4   C1y C     1.1724    1.8793
            5   C1y C    -0.0828    1.8138
            6   C1z C    -0.0828    0.2276
            7   C1y C     1.2000    0.1483
            8   C1z C     1.9483    0.3310
            9   N1y N    -0.3690    0.9690
            10  C1y C     1.9069    1.7103
            11  C1x C     1.1069    2.6276
            12  C1x C    -0.7690    1.4172
            13  O2a O    -0.0828    2.6103
            14  C1x C    -0.4069   -0.4586
            15  C1x C    -0.7690    0.6207
            16  C1b C     0.2241   -0.4586
            17  O2a O     1.0276   -0.6241
            18  C1z C     2.2586    1.0552
            19  O1a O     2.4207   -0.3069
            20  C1b C    -1.0897    1.3828
            21  C1y C     2.2897    2.3517
            22  C1y C     1.7931    2.9172
            23  C1a C    -0.7655    3.0035
            24  O7a O     0.2207   -1.2517
            25  C1a C     1.6172   -1.1586
            26  C1x C     3.1897    1.4793
            27  O1a O     2.9483    0.6586
            28  C1a C    -1.8069    0.9690
            29  O2a O     3.6379    3.0241
            30  C1y C     2.5448    2.9207
            31  C7a C    -0.3931   -1.6000
            32  C1a C     4.2862    2.6552
            33  O2a O     3.0172    3.5586
            34  C8y C    -0.3966   -2.3138
            35  O6a O    -1.0069   -1.2448
            36  C1a C     2.7034    4.2828
            37  C8y C    -1.0138   -2.6621
            38  C8x C     0.2103   -2.6690
            39  N1b N    -1.6207   -2.3034
            40  C8x C    -1.0207   -3.3621
            41  C8x C     0.2069   -3.3724
            42  C5a C    -2.2310   -2.6517
            43  C8x C    -0.4069   -3.7276
            44  C1c C    -2.8379   -2.2966
            45  O5a O    -2.2345   -3.3448
            46  C1b C    -3.4483   -2.6448
            47  C1a C    -2.8448   -1.5931
            48  C7a C    -4.0517   -2.2931
            49  O7a O    -4.6586   -2.6414
            50  O6a O    -4.0552   -1.5862
            51  C1a C    -5.2690   -2.2862
BOND        57
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   24  31 1
            31   29  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 2
            35   33  36 1
            36   34  37 2
            37   34  38 1
            38   37  39 1
            39   37  40 1
            40   38  41 2
            41   39  42 1
            42   40  43 2
            43   42  44 1
            44   42  45 2
            45   44  46 1
            46   44  47 1 #Either
            47   46  48 1
            48   48  49 1
            49   48  50 2
            50   49  51 1
            51    7   8 1
            52    9  14 1
            53   10  18 1
            54   12  15 1
            55   21  22 1
            56   26  30 1
            57   41  43 1
///
ENTRY       C08675                      Compound
NAME        Delcorine
FORMULA     C26H41NO7
MASS        479.2883
REMARK
DBLINKS     CAS: 52358-55-1
            PubChem: 10868
            KNApSAcK: C00001631
            3DMET: B02321
            NIKKAJI: J490.201G
ATOM        34
            1   C1z C    -0.5000    0.0966
            2   C1y C    -0.5103    0.8414
            3   C1y C    -0.5000   -0.6552
            4   C1y C     0.0379    0.5276
            5   C1y C    -1.1483    0.4724
            6   C1z C     0.7586   -0.9310
            7   N1y N    -1.4207   -0.3241
            8   C1z C    -1.1483   -1.0241
            9   C1y C     0.0621   -1.1000
            10  C1y C     0.7276    0.3759
            11  C1x C    -0.0276    1.2310
            12  C1x C    -1.8000    0.0966
            13  O2a O    -1.1483    1.2172
            14  C1z C     1.0655   -0.2483
            15  O2x O     1.3103   -1.4310
            16  C1x C    -1.4517   -1.6759
            17  C1b C    -2.0690    0.0448
            18  C1x C    -1.8000   -0.6552
            19  C1b C    -0.8552   -1.6759
            20  O1a O    -0.1000   -1.8276
            21  C1y C     1.0897    0.9759
            22  C1y C     0.6207    1.5069
            23  C1a C    -1.7966    1.5931
            24  C1x C     1.9345    0.1552
            25  O2x O     1.8069   -0.3276
            26  C1x C     1.9621   -1.0586
            27  C1a C    -2.7103   -0.3241
            28  O2a O    -0.8621   -2.4241
            29  O2a O     2.3621    1.6103
            30  C1y C     1.3276    1.5103
            31  C1a C    -1.4414   -2.7483
            32  C1a C     2.9724    1.2621
            33  O2a O     1.7724    2.1172
            34  C1a C     1.4793    2.8034
BOND        40
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    7  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Up
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   14  24 1
            24   14  25 1 #Up
            25   15  26 1
            26   17  27 1
            27   19  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   28  31 1
            31   29  32 1
            32   30  33 1 #Up
            33   33  34 1
            34    6   9 1
            35    8  16 1 #Down
            36   10  14 1
            37   12  18 1
            38   21  22 1
            39   24  30 1
            40   25  26 1
///
ENTRY       C08676                      Compound
NAME        Delcosine
FORMULA     C24H39NO7
MASS        453.2727
REMARK
DBLINKS     CAS: 545-56-2
            PubChem: 10869
            KNApSAcK: C00001632
            3DMET: B02322
            NIKKAJI: J40.021A
ATOM        32
            1   C1z C    -0.4138    0.2345
            2   C1y C    -0.4138   -0.5103
            3   C1y C    -0.4207    0.9724
            4   C1y C     0.1207    0.6621
            5   C1y C    -1.0483    0.6069
            6   C1z C    -1.0483   -0.8759
            7   C1y C     0.1448   -0.9483
            8   C1z C     0.8414   -0.7828
            9   N1y N    -1.3241   -0.1862
            10  C1y C     0.8069    0.5069
            11  C1x C     0.0586    1.3586
            12  C1x C    -1.6965    0.2345
            13  O1a O    -1.0483    1.3448
            14  C1x C    -1.3517   -1.5172
            15  C1x C    -1.6965   -0.5103
            16  C1b C    -0.7586   -1.5172
            17  O2a O    -0.0138   -1.6724
            18  C1z C     1.1379   -0.1103
            19  O1a O     1.4000   -1.3448
            20  C1b C    -1.9655    0.1862
            21  C1y C     1.1621    1.1069
            22  C1y C     0.7034    1.6345
            23  O2a O    -0.7655   -2.2621
            24  C1a C     0.5345   -2.1724
            25  C1x C     2.0035    0.2966
            26  O1a O     1.7759   -0.4759
            27  C1a C    -2.6000   -0.1862
            28  O1a O     2.4241    1.7345
            29  C1y C     1.4034    1.6379
            30  C1a C    -1.3448   -2.5828
            31  O2a O     1.8414    2.2345
            32  C1a C     1.5483    2.9138
BOND        37
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 1 #Up
            26   20  27 1
            27   21  28 1 #Down
            28   22  29 1
            29   23  30 1
            30   29  31 1 #Up
            31   31  32 1
            32    7   8 1
            33    9  14 1
            34   10  18 1
            35   12  15 1
            36   21  22 1
            37   25  29 1
///
ENTRY       C08677                      Compound
NAME        Delphinine
FORMULA     C33H45NO9
MASS        599.3094
REMARK
DBLINKS     CAS: 561-07-9
            PubChem: 10870
            KNApSAcK: C00001633
            3DMET: B02323
            NIKKAJI: J10.351I
ATOM        43
            1   C1z C    -1.3207   -0.1379
            2   C1y C    -1.3207   -0.9069
            3   C1y C    -0.7690    0.3034
            4   C1y C    -1.3310    0.6276
            5   C1y C    -1.9793    0.2448
            6   C1y C    -0.7448   -1.3655
            7   C1z C    -1.9793   -1.2897
            8   C1y C    -0.0621    0.1448
            9   C1x C    -0.8345    1.0241
            10  C1y C    -0.0241   -1.1897
            11  N1y N    -2.2621   -0.5724
            12  C1x C    -2.6483   -0.1379
            13  O2a O    -1.9793    1.0103
            14  O2a O    -0.9069   -2.1138
            15  C1x C    -2.2966   -1.9517
            16  C1x C    -2.6483   -0.9069
            17  C1b C    -1.6828   -1.9517
            18  C1z C     0.2862   -0.4931
            19  C1y C     0.3103    0.7655
            20  C1z C    -0.1655    1.3103
            21  C1a C    -2.9241   -0.1897
            22  C1a C    -2.6448    1.3966
            23  C1a C    -0.3379   -2.6310
            24  O2a O    -1.6897   -2.7207
            25  C1x C     1.1793   -0.0759
            26  O7a O     0.9448   -0.8724
            27  O7a O     1.6138    1.4138
            28  C1y C     0.5586    1.3138
            29  O1a O    -0.0069    2.0207
            30  C1a C    -2.2828   -3.0552
            31  C7a C     0.9448   -1.6379
            32  C7a C     2.2448    1.0552
            33  O2a O     1.0103    1.9310
            34  C1a C     1.6103   -2.0241
            35  O6a O     0.2793   -2.0207
            36  C8y C     2.8655    1.4138
            37  O6a O     2.2448    0.3345
            38  C1a C     0.7138    2.6345
            39  C8x C     3.4862    1.0552
            40  C8x C     2.8655    2.1345
            41  C8x C     4.1138    1.4138
            42  C8x C     3.4862    2.4966
            43  C8x C     4.1103    2.1345
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9    10   4 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    7  15 1 #Down
            15    7  16 1
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   11  21 1
            21   13  22 1
            22   14  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 1 #Up
            26   19  27 1 #Down
            27   20  28 1
            28   20  29 1 #Up
            29   24  30 1
            30   26  31 1
            31   27  32 1
            32   28  33 1 #Up
            33   31  34 1
            34   31  35 2
            35   32  36 1
            36   32  37 2
            37   33  38 1
            38   36  39 2
            39   36  40 1
            40   39  41 1
            41   40  42 2
            42   41  43 2
            43    6  10 1
            44   10  18 1
            45   11  15 1
            46   12  16 1
            47   19  20 1
            48   25  28 1
            49   42  43 1
///
ENTRY       C08678                      Compound
NAME        Delsoline
FORMULA     C25H41NO7
MASS        467.2883
REMARK
DBLINKS     CAS: 509-18-2
            PubChem: 10871
            KNApSAcK: C00001634
            3DMET: B02324
            NIKKAJI: J6.247B
ATOM        33
            1   C1z C    -0.5069    0.1897
            2   C1y C    -0.5069   -0.5517
            3   C1y C    -0.5172    0.9345
            4   C1y C     0.0310    0.6241
            5   C1y C    -1.1448    0.5655
            6   C1z C    -1.1448   -0.9241
            7   C1y C     0.0552   -0.9966
            8   C1z C     0.7552   -0.8276
            9   N1y N    -1.4207   -0.2276
            10  C1y C     0.7172    0.4690
            11  C1x C    -0.0345    1.3241
            12  C1x C    -1.7966    0.1897
            13  O1a O    -1.1448    1.3103
            14  C1x C    -1.4552   -1.5690
            15  C1x C    -1.7966   -0.5517
            16  C1b C    -0.8586   -1.5690
            17  O2a O    -0.1069   -1.7241
            18  C1z C     1.0517   -0.1517
            19  O1a O     1.3138   -1.3897
            20  C1b C    -2.0621    0.1414
            21  C1y C     1.0759    1.0690
            22  C1y C     0.6138    1.5966
            23  O2a O    -0.8655   -2.3138
            24  C1a C     0.4448   -2.2276
            25  C1x C     1.9207    0.2517
            26  O1a O     1.6931   -0.5241
            27  C1a C    -2.7069   -0.2276
            28  O2a O     2.3414    1.7000
            29  C1y C     1.3172    1.6000
            30  C1a C    -1.4414   -2.6379
            31  C1a C     2.9552    1.3552
            32  O2a O     1.7552    2.2000
            33  C1a C     1.4690    2.8897
BOND        38
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 1 #Up
            26   20  27 1
            27   21  28 1 #Down
            28   22  29 1
            29   23  30 1
            30   28  31 1
            31   29  32 1 #Up
            32   32  33 1
            33    7   8 1
            34    9  14 1
            35   10  18 1
            36   12  15 1
            37   21  22 1
            38   25  29 1
///
ENTRY       C08679                      Compound
NAME        Deltaline;
            Aconitane-6,10-diol, 20-ethyl-4-methyl-7,8-(methylenebis(oxy))-,
            1,14,16-trimethoxy-, 6-acetate, (1-alpha,6-beta,14-alpha,16-beta)-
FORMULA     C27H41NO8
MASS        507.2832
REMARK
DBLINKS     CAS: 6836-11-9
            PubChem: 10872
            ChEBI: 4387
            KNApSAcK: C00001635
            3DMET: B02325
            NIKKAJI: J245.955H
ATOM        36
            1   C1z C    -0.6310    0.1276
            2   C1y C    -0.6414    0.8828
            3   C1z C    -0.0862    0.5621
            4   C1y C    -0.6310   -0.6241
            5   C1y C    -1.2759    0.5069
            6   C1z C     0.6379   -0.9000
            7   N1y N    -1.5552   -0.2931
            8   C1y C     0.6034    0.4069
            9   C1x C    -0.1517    1.2690
            10  O1a O     0.3586    1.0207
            11  C1y C    -0.0690   -1.0724
            12  C1z C    -1.2759   -0.9966
            13  C1x C    -1.9345    0.1276
            14  O2a O    -1.2759    1.2552
            15  C1z C     0.9414   -0.2172
            16  O2x O     1.1897   -1.4000
            17  C1x C    -1.5862   -1.6483
            18  C1b C    -2.2069    0.0759
            19  C1y C     0.9655    1.0172
            20  C1y C     0.5000    1.5483
            21  O7a O    -0.2241   -1.7759
            22  C1x C    -1.9345   -0.6241
            23  C1a C    -1.0862   -1.7172
            24  C1a C    -1.9310    1.6345
            25  C1x C     1.8172    0.1897
            26  O2x O     1.6862   -0.2966
            27  C1x C     1.8379   -1.0276
            28  C1a C    -2.8552   -0.2931
            29  O2a O     2.2448    1.6517
            30  C1y C     1.2103    1.5517
            31  C7a C     0.3069   -2.2586
            32  C1a C     2.8655    1.3000
            33  O2a O     1.6552    2.1621
            34  C1a C     0.1517   -2.9621
            35  O6a O     0.9931   -2.0414
            36  C1a C     1.3621    2.8517
BOND        42
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    6  16 1
            16    7  17 1
            17    7  18 1
            18    8  19 1
            19    9  20 1
            20   11  21 1 #Up
            21   12  22 1
            22   12  23 1 #Up
            23   14  24 1
            24   15  25 1
            25   15  26 1 #Up
            26   16  27 1
            27   18  28 1
            28   19  29 1 #Down
            29   20  30 1
            30   21  31 1
            31   29  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 2
            35   33  36 1
            36    6  11 1
            37    8  15 1
            38   12  17 1 #Down
            39   13  22 1
            40   19  20 1
            41   25  30 1
            42   26  27 1
///
ENTRY       C08680                      Compound
NAME        Denudatine
FORMULA     C22H33NO2
MASS        343.2511
REMARK
DBLINKS     CAS: 26166-37-0
            PubChem: 10873
            KNApSAcK: C00001636 C00028165
            3DMET: B02326
            NIKKAJI: J17.481E
ATOM        25
            1   C1z C    -0.3034   -0.0448
            2   C1y C     0.3483    0.3241
            3   C1y C    -0.3069    0.7034
            4   C1y C    -0.3034   -0.7897
            5   C1x C    -0.9448    0.3276
            6   C1z C     0.9897   -0.0517
            7   C1y C     0.3517    1.0690
            8   C1y C     0.9897   -0.7966
            9   N1y N    -1.1759   -0.4241
            10  C1x C     0.3379   -1.1690
            11  C1z C    -0.9448   -1.1655
            12  C1x C    -1.5931   -0.0448
            13  C1y C     1.6345    0.3103
            14  C1x C     0.6069    0.5966
            15  C1y C     1.0000    1.4345
            16  O1a O    -0.2966    1.4448
            17  C1x C    -1.3276   -1.8103
            18  C1b C    -1.8241   -0.0483
            19  C1x C    -1.5931   -0.7897
            20  C1a C    -0.7552   -1.8862
            21  C2y C     1.6414    1.0586
            22  O1a O     2.2759   -0.0552
            23  C1x C     1.3690    0.7931
            24  C1a C    -2.4655   -0.4241
            25  C2a C     2.2862    1.4345
BOND        30
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15    7  16 1 #Up
            16    9  17 1
            17    9  18 1
            18   11  19 1
            19   11  20 1 #Up
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1
            23   18  24 1
            24   21  25 2
            25    6   8 1
            26    8  10 1
            27   11  17 1 #Down
            28   12  19 1
            29   15  21 1
            30   15  23 1 #Down
///
ENTRY       C08681                      Compound
NAME        Elatine;
            Aconitane-4-methanol, 20-ethyl-7,8-(methylenebis(oxy))-,
            1,6,14,16-tetramethoxy-2-(3-methyl-2,5-dioxo-1-
            pyrrolidinyl)benzoate(ester), (1-alpha,6-beta,14-alpha,16-beta)-
FORMULA     C38H50N2O10
MASS        694.3465
REMARK
DBLINKS     CAS: 26000-16-8
            PubChem: 10874
            ChEBI: 4768
            KNApSAcK: C00001637
            3DMET: B05274
            NIKKAJI: J583.520H
ATOM        50
            1   C1z C     0.2241    1.2759
            2   C1y C     0.2172    2.0621
            3   C1y C     0.2241    0.4793
            4   C1y C     0.7931    1.7310
            5   C1y C    -0.4552    1.6655
            6   C1z C     1.5655    0.1897
            7   N1y N    -0.7414    0.8276
            8   C1y C     0.8207    0.0103
            9   C1z C    -0.4552    0.0897
            10  C1y C     1.5241    1.5621
            11  C1x C     0.7276    2.4759
            12  C1x C    -1.1414    1.2759
            13  O2a O    -0.4552    2.4586
            14  C1z C     1.8759    0.9138
            15  O2x O     2.1552   -0.3276
            16  C1x C    -0.7793   -0.5931
            17  C1b C    -1.4552    1.2414
            18  O2a O     0.6483   -0.7586
            19  C1x C    -1.1414    0.4828
            20  C1b C    -0.1517   -0.5931
            21  C1y C     1.9069    2.2034
            22  C1y C     1.4103    2.7655
            23  C1a C    -1.1379    2.8517
            24  C1x C     2.8000    1.3379
            25  O2x O     2.6621    0.8414
            26  C1x C     2.8345    0.0724
            27  C1a C    -2.1690    0.8276
            28  C1a C     1.2345   -1.2897
            29  O7a O    -0.1552   -1.3828
            30  O2a O     3.2448    2.8724
            31  C1y C     2.1552    2.7690
            32  C7a C    -0.7655   -1.7310
            33  C1a C     3.8897    2.5035
            34  O2a O     2.6276    3.4034
            35  C8y C    -0.7690   -2.4379
            36  O6a O    -1.3759   -1.3759
            37  C1a C     2.3138    4.1172
            38  C8y C    -1.3793   -2.7828
            39  C8x C    -0.1655   -2.7897
            40  N1y N    -1.9862   -2.4276
            41  C8x C    -1.3862   -3.4828
            42  C8x C    -0.1690   -3.4931
            43  C5x C    -2.5655   -2.8241
            44  C5x C    -2.1897   -1.7483
            45  C8x C    -0.7793   -3.8448
            46  C1y C    -3.1241   -2.4000
            47  O5x O    -2.5828   -3.5276
            48  C1x C    -2.8897   -1.7379
            49  O5x O    -1.7586   -1.1862
            50  C1a C    -3.7966   -2.6034
BOND        58
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    7  17 1
            17    8  18 1 #Up
            18    9  19 1
            19    9  20 1 #Up
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   14  24 1
            24   14  25 1 #Up
            25   15  26 1
            26   17  27 1
            27   18  28 1
            28   20  29 1
            29   21  30 1 #Down
            30   22  31 1
            31   29  32 1
            32   30  33 1
            33   31  34 1 #Up
            34   32  35 1
            35   32  36 2
            36   34  37 1
            37   35  38 2
            38   35  39 1
            39   38  40 1
            40   38  41 1
            41   39  42 2
            42   40  43 1
            43   40  44 1
            44   41  45 2
            45   43  46 1
            46   43  47 2
            47   44  48 1
            48   44  49 2
            49   46  50 1 #Either
            50    6   8 1
            51    9  16 1 #Down
            52   10  14 1
            53   12  19 1
            54   21  22 1
            55   24  31 1
            56   25  26 1
            57   42  45 1
            58   46  48 1
///
ENTRY       C08682                      Compound
NAME        Erythrophleguine
FORMULA     C25H39NO6
MASS        449.2777
REMARK
DBLINKS     CAS: 4829-28-1
            PubChem: 10875
            KNApSAcK: C00001638
            3DMET: B02327
            NIKKAJI: J12.767A
ATOM        32
            1   C1y C    -1.4862   -1.0759
            2   C1z C    -1.4828   -0.2448
            3   C1z C    -2.2000   -1.4862
            4   C1y C    -0.7690   -1.4897
            5   C1y C    -0.7621    0.1690
            6   C1x C    -2.2000    0.1724
            7   C1a C    -1.4897    0.5828
            8   C1x C    -2.9207   -1.0759
            9   C7a C    -2.2069   -2.3172
            10  C1a C    -2.7966   -2.0759
            11  C5x C    -0.0552   -1.0793
            12  O1a O    -0.7793   -2.3172
            13  C1y C    -0.0517   -0.2517
            14  C1x C    -0.7552    0.9966
            15  C1x C    -2.9207   -0.2448
            16  O7a O    -1.4897   -2.7345
            17  O6a O    -2.9276   -2.7276
            18  O5x O     0.6552   -1.4862
            19  C1y C     0.6655    0.1552
            20  C1x C    -0.0379    1.4000
            21  C1a C    -1.4897   -3.5586
            22  C2y C     0.6724    0.9828
            23  C1a C     1.3793   -0.2586
            24  C2b C     1.3931    1.3862
            25  C7a C     1.3966    2.2138
            26  O7a O     2.1138    2.6310
            27  O6a O     0.6759    2.6310
            28  C1b C     2.8310    2.2172
            29  C1b C     3.5448    2.6345
            30  N1c N     4.2621    2.2207
            31  C1a C     4.9793    2.6379
            32  C1a C     4.2621    1.3966
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    4  12 1 #Down
            12    5  13 1
            13    5  14 1
            14    6  15 1
            15    9  16 1
            16    9  17 2
            17   11  18 2
            18   13  19 1
            19   14  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   22  24 2
            24   24  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32    8  15 1
            33   11  13 1
            34   20  22 1
///
ENTRY       C08683                      Compound
NAME        Falaconitine
FORMULA     C34H47NO10
MASS        629.32
REMARK
DBLINKS     CAS: 62926-57-2
            PubChem: 10876
            KNApSAcK: C00001639
            3DMET: B02328
            NIKKAJI: J34.264E
ATOM        45
            1   C1z C    -1.4828   -0.4966
            2   C1y C    -1.4828   -1.2724
            3   C1y C    -1.4931    0.2724
            4   C1y C    -0.9276   -0.0517
            5   C1y C    -2.1448   -0.1103
            6   C1z C    -2.1448   -1.6552
            7   C1y C    -0.9034   -1.7310
            8   C1y C    -0.1793   -1.5552
            9   N1y N    -2.4310   -0.9310
            10  C1y C    -0.2172   -0.2103
            11  C1x C    -0.9931    0.6724
            12  C1x C    -2.8207   -0.4966
            13  O2a O    -2.1448    0.6586
            14  C1x C    -2.4655   -2.3207
            15  C1y C    -2.8207   -1.2724
            16  C1b C    -1.8448   -2.3207
            17  O2a O    -1.0690   -2.4828
            18  C2y C     0.1310   -0.8517
            19  C1b C    -3.0966   -0.5483
            20  C1y C     0.1552    0.4103
            21  C1z C    -0.3241    0.9586
            22  C1a C    -2.8172    1.0448
            23  O1a O    -3.4897   -1.6517
            24  O2a O    -1.8517   -3.0931
            25  C1a C    -0.4966   -3.0035
            26  C2x C     1.0276   -0.4345
            27  C1a C    -3.7621   -0.9310
            28  O7a O     1.4655    1.0621
            29  C1y C     0.4034    0.9621
            30  O1a O    -0.1621    1.6724
            31  C1a C    -2.4517   -3.4276
            32  C7a C     2.1000    0.7034
            33  O2a O     0.8586    1.5828
            34  C8y C     2.7241    1.0621
            35  O6a O     2.1000   -0.0207
            36  C1a C     0.5586    2.2897
            37  C8x C     2.7241    1.7862
            38  C8x C     3.3483    0.7034
            39  C8y C     3.3483    2.1483
            40  C8x C     3.9793    1.0621
            41  C8y C     3.9759    1.7862
            42  O2a O     3.3483    2.8690
            43  O2a O     4.5931    2.1483
            44  C1a C     3.9690    3.2241
            45  C1a C     5.2172    1.7897
BOND        51
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Down
            17    8  18 1
            18    9  19 1
            19   10  20 1
            20   11  21 1
            21   13  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   17  25 1
            25   18  26 2
            26   19  27 1
            27   20  28 1 #Down
            28   21  29 1
            29   21  30 1 #Up
            30   24  31 1
            31   28  32 1
            32   29  33 1 #Up
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   37  39 2
            39   38  40 1
            40   39  41 1
            41   39  42 1
            42   41  43 1
            43   42  44 1
            44   43  45 1
            45    7   8 1
            46    9  14 1
            47   10  18 1
            48   12  15 1
            49   20  21 1
            50   26  29 1
            51   40  41 2
///
ENTRY       C08684                      Compound
NAME        Finaconitine
FORMULA     C33H46N2O10
MASS        630.3152
REMARK
DBLINKS     CAS: 81161-27-5
            PubChem: 10877
            KNApSAcK: C00001640
            3DMET: B02329
            NIKKAJI: J2.411.316G
ATOM        45
            1   C1z C     0.0207    0.9793
            2   C1z C     0.5828    1.4276
            3   C1y C     0.0138    1.7517
            4   C1y C     0.0207    0.1966
            5   C1y C    -0.6448    1.3655
            6   C1z C     1.3035    1.2621
            7   C1x C     0.5207    2.1621
            8   O1a O     1.0517    1.8966
            9   C1z C     1.3448   -0.0862
            10  N1y N    -0.9276    0.5379
            11  C1z C    -0.6448   -0.1897
            12  C1x C     0.6103   -0.2655
            13  C1x C    -1.3241    0.9793
            14  O2a O    -0.6448    2.1448
            15  C1z C     1.6517    0.6207
            16  C1y C     1.6793    1.8931
            17  O1a O     2.0310    1.2655
            18  C1y C     1.1897    2.4483
            19  O1a O     1.8035   -0.7138
            20  C1x C    -0.9655   -0.8621
            21  C1b C    -1.6345    0.9448
            22  C1x C    -1.3241    0.2000
            23  C1b C    -0.3448   -0.8621
            24  C1a C    -1.3207    2.5310
            25  C1x C     2.5586    1.0414
            26  O1a O     2.3207    0.2379
            27  O2a O     3.0000    2.5517
            28  C1y C     1.9276    2.4517
            29  C1a C    -2.3345    0.5414
            30  O7a O    -0.3483   -1.6379
            31  C1a C     3.6310    2.1897
            32  O2a O     2.3897    3.0724
            33  C7a C    -0.9517   -1.9828
            34  C1a C     2.0828    3.7862
            35  C8y C    -0.9552   -2.6793
            36  O6a O    -1.5552   -1.6345
            37  C8y C    -1.5586   -3.0172
            38  C8x C    -0.3586   -3.0241
            39  C8x C    -1.5655   -3.7069
            40  N1b N    -2.1552   -2.6690
            41  C8x C    -0.3621   -3.7172
            42  C8x C    -0.9655   -4.0655
            43  C5a C    -2.7517   -3.0069
            44  C1a C    -3.3483   -2.6655
            45  O5a O    -2.7552   -3.6931
BOND        51
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     9   3 1 #Down
            9     3  10 1
            10    4  11 1
            11    4  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    6  16 1
            16    6  17 1 #Up
            17    7  18 1
            18    9  19 1
            19   10  20 1
            20   10  21 1
            21   11  22 1
            22   11  23 1 #Up
            23   14  24 1
            24   15  25 1
            25   15  26 1 #Up
            26   16  27 1 #Down
            27   18  28 1
            28   21  29 1
            29   23  30 1
            30   27  31 1
            31   28  32 1 #Up
            32   30  33 1
            33   32  34 1
            34   33  35 1
            35   33  36 2
            36   35  37 2
            37   35  38 1
            38   37  39 1
            39   37  40 1
            40   38  41 2
            41   39  42 2
            42   40  43 1
            43   43  44 1
            44   43  45 2
            45    9  12 1
            46    9  15 1
            47   11  20 1 #Down
            48   13  22 1
            49   16  18 1
            50   25  28 1
            51   41  42 1
///
ENTRY       C08685                      Compound
NAME        Garryine
FORMULA     C22H33NO2
MASS        343.2511
REMARK
DBLINKS     CAS: 561-51-3
            PubChem: 10878
            KNApSAcK: C00001641
            3DMET: B05275
            NIKKAJI: J37.142D
ATOM        25
            1   C1z C    -0.3138    0.2552
            2   C1y C     0.3414    0.6276
            3   C1y C    -0.3138   -0.4966
            4   C1x C    -0.3207    1.0138
            5   C1x C    -0.9552    0.6310
            6   C1z C     0.9897    0.2621
            7   C1x C     0.3345    1.3793
            8   C1z C    -0.9552   -0.8862
            9   C1x C     0.3414   -0.8724
            10  N1y N    -1.2966   -0.1655
            11  C1x C    -1.5966    0.2552
            12  C1x C     1.6345    0.6379
            13  C1x C     0.9931   -0.4966
            14  C1y C     1.6310   -0.1138
            15  C1x C     0.9793    1.7621
            16  C1y C    -1.2966   -1.6931
            17  C1x C    -1.5966   -0.4966
            18  C1a C    -0.7690   -1.5966
            19  C1x C    -2.0414   -0.1655
            20  C1y C     1.6345    1.3862
            21  C2y C     2.2724    1.0207
            22  O1a O     1.8448   -0.9034
            23  O2x O    -2.0414   -1.6931
            24  C1x C    -2.4069   -1.0517
            25  C2a C     2.9103    1.3931
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1 #Down
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    8  18 1 #Up
            18   10  19 1
            19   20  12 1 #Down
            20   14  21 1
            21   14  22 1 #Down
            22   16  23 1 #Either
            23   19  24 1
            24   21  25 2
            25    9  13 1
            26   10  16 1
            27   11  17 1
            28   15  20 1
            29   20  21 1
            30   23  24 1
///
ENTRY       C08686                      Compound
NAME        Heteratisine
FORMULA     C22H33NO5
MASS        391.2359
REMARK
DBLINKS     CAS: 3328-84-5
            PubChem: 10879
            KNApSAcK: C00001642
            3DMET: B02330
            NIKKAJI: J14.591B
ATOM        28
            1   C1z C    -0.2862   -0.0172
            2   C1y C    -0.2897    0.6586
            3   C1y C     0.2379    0.4069
            4   C1y C    -0.2862   -0.6897
            5   C1y C    -0.8690    0.3241
            6   C1y C     0.9069   -0.9552
            7   N1y N    -1.1828   -0.3931
            8   C1y C     0.8966    0.2690
            9   C1x C     0.0276    1.0517
            10  C1z C    -0.8690   -1.0310
            11  C1y C     0.2483   -1.1103
            12  C1x C    -1.4517   -0.0172
            13  O2a O    -0.8724    0.9931
            14  C1z C     1.1966   -0.3414
            15  C1x C    -1.1724   -1.6793
            16  C1b C    -1.7655   -0.0552
            17  C7x C     1.3517    0.7724
            18  C1y C     0.4793    1.5517
            19  C1x C    -1.4517   -0.6897
            20  C1a C    -0.6966   -1.6793
            21  O1a O     0.2448   -1.7793
            22  C1a C    -1.4517    1.3241
            23  C1x C     2.5966    0.1621
            24  O1a O     1.7724   -0.6724
            25  C1a C    -2.3483   -0.3931
            26  O7x O     1.1414    1.4103
            27  O6a O     2.0000    0.6000
            28  C1x C     1.9035    1.9828
BOND        33
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 1
            17    9  18 1
            18   10  19 1
            19   10  20 1 #Up
            20   11  21 1 #Up
            21   13  22 1
            22   14  23 1 #Down
            23   14  24 1 #Up
            24   16  25 1
            25   17  26 1
            26   17  27 2
            27   18  28 1 #Down
            28    6  11 1
            29    8  14 1
            30   10  15 1 #Down
            31   12  19 1
            32   18  26 1
            33   23  28 1
///
ENTRY       C08687                      Compound
NAME        Hetisine
FORMULA     C20H27NO3
MASS        329.1991
REMARK
DBLINKS     CAS: 10089-23-3
            PubChem: 10880
            KNApSAcK: C00001643 C00024908 C00028344
            3DMET: B05276
            NIKKAJI: J679.801B
ATOM        24
            1   C1z C    -0.3931   -0.1172
            2   C1y C    -0.4000    0.5414
            3   C1y C     0.2586    0.2552
            4   C1y C    -0.3931   -0.8690
            5   C1x C    -1.0483    0.2586
            6   C1y C     0.5207    0.5345
            7   N1y N    -1.0862   -0.1276
            8   C1z C     0.9103   -0.1276
            9   C1y C     0.2655    1.0138
            10  C1y C     0.2517   -1.2517
            11  C1z C    -1.0483   -1.2483
            12  C1y C    -1.7000   -0.1172
            13  C1y C     1.2517    0.7379
            14  C1x C    -1.2448   -1.9724
            15  C1x C     0.9103   -0.8759
            16  C1x C     1.5621    0.2483
            17  C1y C     0.9241    1.3828
            18  O1a O    -0.3897    1.3897
            19  C1x C    -1.7000   -0.8690
            20  C1a C    -0.8586   -1.9724
            21  O1a O    -2.3517    0.2586
            22  O1a O     1.9759    0.5414
            23  C2y C     1.5690    1.0035
            24  C2a C     2.2172    1.3793
BOND        30
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    8  16 1
            16    9  17 1
            17    9  18 1 #Down
            18   11  19 1
            19   11  20 1 #Up
            20   12  21 1 #Down
            21   13  22 1 #Down
            22   16  23 1
            23   23  24 2
            24    8   6 1 #Down
            25    7  10 1
            26   10  15 1
            27   11  14 1 #Down
            28   12  19 1
            29   13  17 1
            30   17  23 1 #Up
///
ENTRY       C08688                      Compound
NAME        Hypaconitine
FORMULA     C33H45NO10
MASS        615.3043
REMARK
DBLINKS     CAS: 6900-87-4
            PubChem: 10881
            KNApSAcK: C00001644
            3DMET: B02331
            NIKKAJI: J55.076K
ATOM        44
            1   C1z C    -1.3621   -0.1276
            2   C1y C    -0.8103    0.3138
            3   C1y C    -1.3621   -0.8966
            4   C1y C    -1.3724    0.6379
            5   C1y C    -2.0207    0.2552
            6   C1y C    -0.1034    0.1552
            7   C1x C    -0.8759    1.0345
            8   C1z C    -2.0207   -1.2793
            9   C1y C    -0.7862   -1.3552
            10  C1y C    -0.0655   -1.1793
            11  N1y N    -2.3034   -0.5621
            12  C1x C    -2.6897   -0.1276
            13  O2a O    -2.0207    1.0207
            14  C1z C     0.2448   -0.4828
            15  C1y C     0.2690    0.7759
            16  C1z C    -0.2069    1.3207
            17  C1x C    -2.3379   -1.9414
            18  C1x C    -2.6897   -0.8966
            19  C1b C    -1.7241   -1.9414
            20  O2a O    -0.9483   -2.1034
            21  C1a C    -2.9655   -0.1793
            22  C1a C    -2.6862    1.4069
            23  C1y C     1.1379   -0.0655
            24  O7a O     0.9034   -0.8621
            25  O7a O     1.5724    1.4241
            26  C1y C     0.5172    1.3241
            27  O1a O    -0.0483    2.0310
            28  O2a O    -1.7310   -2.7103
            29  C1a C    -0.3793   -2.6207
            30  O1a O     1.8069   -0.4414
            31  C7a C     0.9034   -1.6276
            32  C7a C     2.2034    1.0655
            33  O2a O     0.9690    1.9414
            34  C1a C    -2.3241   -3.0448
            35  C1a C     1.5690   -2.0138
            36  O6a O     0.2379   -2.0103
            37  C8y C     2.8241    1.4241
            38  O6a O     2.2034    0.3448
            39  C1a C     0.6724    2.6448
            40  C8x C     3.4448    1.0655
            41  C8x C     2.8241    2.1448
            42  C8x C     4.0724    1.4241
            43  C8x C     3.4448    2.5069
            44  C8x C     4.0690    2.1448
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9    10   4 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Down
            20   11  21 1
            21   13  22 1
            22   14  23 1
            23   14  24 1 #Up
            24   15  25 1 #Down
            25   16  26 1
            26   16  27 1 #Up
            27   19  28 1
            28   20  29 1
            29   23  30 1 #Down
            30   24  31 1
            31   25  32 1
            32   26  33 1 #Up
            33   28  34 1
            34   31  35 1
            35   31  36 2
            36   32  37 1
            37   32  38 2
            38   33  39 1
            39   37  40 2
            40   37  41 1
            41   40  42 1
            42   41  43 2
            43   42  44 2
            44    9  10 1
            45   10  14 1
            46   11  17 1
            47   12  18 1
            48   15  16 1
            49   23  26 1
            50   43  44 1
///
ENTRY       C08689                      Compound
NAME        Icaceine
FORMULA     C22H33NO4
MASS        375.241
REMARK
DBLINKS     CAS: 74991-71-2
            PubChem: 10882
            KNApSAcK: C00001645
            3DMET: B05277
            NIKKAJI: J438.834H
ATOM        27
            1   C1y C    -0.7828   -0.8897
            2   C1z C    -0.8310   -0.1345
            3   C1y C    -0.1138   -1.3793
            4   C1z C    -1.4517   -1.3793
            5   C1y C    -0.1138    0.2724
            6   C1x C    -1.5414    0.2759
            7   C1a C    -0.8379    0.6897
            8   C2x C     0.5897   -0.9655
            9   O7x O    -0.3724   -2.1621
            10  C7x C    -1.1966   -2.1621
            11  C1y C    -2.2586   -0.9621
            12  C1a C    -2.1345   -1.9586
            13  C2y C     0.5931   -0.1448
            14  C1x C    -0.1069    1.0966
            15  C1x C    -2.2586   -0.1345
            16  O6a O    -1.7828   -2.7448
            17  O1a O    -2.9759   -1.3690
            18  C1y C     1.3069    0.2655
            19  C1x C     0.6069    1.5000
            20  C1z C     1.3138    1.0828
            21  O2x O     2.0828    0.0034
            22  C1y C     2.0966    1.3310
            23  C1a C     1.3069    1.9103
            24  C1x C     2.5724    0.6621
            25  N1c N     2.0862    2.1724
            26  C1a C     2.8172    2.5586
            27  C1a C     1.3828    2.5655
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Down
            12    5  13 1
            13    5  14 1
            14    6  15 1
            15   10  16 2
            16   11  17 1 #Up
            17   13  18 1
            18   14  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22   20  23 1 #Either
            23   21  24 1
            24   22  25 1 #Either
            25   25  26 1
            26   25  27 1
            27    8  13 2
            28    9  10 1
            29   11  15 1
            30   19  20 1
            31   22  24 1
///
ENTRY       C08690                      Compound
NAME        Icacine
FORMULA     C22H31NO6
MASS        405.2151
REMARK
DBLINKS     CAS: 64999-57-1
            PubChem: 10883
            KNApSAcK: C00001646
            3DMET: B02332
            NIKKAJI: J18.263J
ATOM        29
            1   C1z C     0.5966   -0.1103
            2   C1y C    -0.1034    0.3000
            3   C1y C     0.5931   -0.9172
            4   C1y C     1.2966    0.2897
            5   O2x O     1.2897   -0.5069
            6   C1z C    -0.8069   -0.1034
            7   C1x C    -0.0966    1.1138
            8   C1y C    -0.1034   -1.3241
            9   C1z C     1.3103    1.1035
            10  O2x O     2.0655    0.0310
            11  C1y C    -0.7586   -0.8414
            12  C1x C    -1.5069    0.3034
            13  C1x C    -0.8138    0.7103
            14  C1x C     0.6103    1.5103
            15  O7x O    -0.3552   -2.0931
            16  C1y C     2.0793    1.3414
            17  C1a C     1.3035    1.9138
            18  C1x C     2.5483    0.6793
            19  C1z C    -1.4207   -1.3241
            20  C1x C    -2.2138   -0.1034
            21  O2x O    -1.6379   -0.3345
            22  C7x C    -1.1690   -2.0931
            23  N1c N     2.0862    2.1517
            24  C1z C    -2.2138   -0.9138
            25  C1a C    -2.0897   -1.8966
            26  O6a O    -1.7517   -2.6690
            27  C1a C     2.7931    2.5483
            28  C1a C     1.3793    2.5552
            29  O1a O    -2.9172   -1.3172
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16    9  17 1 #Down
            17   10  18 1
            18   11  19 1
            19   12  20 1
            20   13  21 1
            21   15  22 1
            22   16  23 1 #Up
            23   19  24 1
            24   19  25 1 #Down
            25   22  26 2
            26   23  27 1
            27   23  28 1
            28   24  29 1
            29    3   5 1 #Up
            30    8  11 1
            31    9  14 1
            32   16  18 1
            33   19  22 1
            34   20  24 1
            35   24  21 1 #Up
///
ENTRY       C08691                      Compound
NAME        Indaconitine
FORMULA     C34H47NO10
MASS        629.32
REMARK
DBLINKS     CAS: 4491-19-4
            PubChem: 10884
            KNApSAcK: C00001647
            3DMET: B02333
            NIKKAJI: J8.743B
ATOM        45
            1   C1z C    -1.1655   -0.0966
            2   C1y C    -1.1655   -0.8655
            3   C1y C    -1.1759    0.6690
            4   C1y C    -0.6138    0.3448
            5   C1y C    -1.8276    0.2862
            6   C1z C    -1.8276   -1.2483
            7   C1y C    -0.5897   -1.3241
            8   C1y C     0.1310   -1.1483
            9   N1y N    -2.1069   -0.5310
            10  C1y C     0.0931    0.1862
            11  C1x C    -0.6793    1.0655
            12  C1x C    -2.4966   -0.0966
            13  O2a O    -1.8276    1.0517
            14  C1x C    -2.1414   -1.9103
            15  C1y C    -2.4966   -0.8655
            16  C1b C    -1.5276   -1.9103
            17  O2a O    -0.7552   -2.0724
            18  C1z C     0.4414   -0.4517
            19  C1b C    -2.7690   -0.1483
            20  C1y C     0.4655    0.8069
            21  C1z C    -0.0138    1.3517
            22  C1a C    -2.4931    1.4379
            23  O1a O    -3.1586   -1.2483
            24  O2a O    -1.5345   -2.6793
            25  C1a C    -0.1862   -2.5897
            26  C1x C     1.3345   -0.0345
            27  O7a O     1.1000   -0.8310
            28  C1a C    -3.4345   -0.5310
            29  O7a O     1.7690    1.4552
            30  C1y C     0.7103    1.3552
            31  O1a O     0.1483    2.0621
            32  C1a C    -2.1276   -3.0138
            33  C7a C     1.1000   -1.5966
            34  C7a C     2.3966    1.0966
            35  O2a O     1.1655    1.9724
            36  C1a C     1.7655   -1.9828
            37  O6a O     0.4345   -1.9793
            38  C8y C     3.0207    1.4552
            39  O6a O     2.3966    0.3759
            40  C1a C     0.8655    2.6759
            41  C8x C     3.6414    1.0966
            42  C8x C     3.0207    2.1759
            43  C8x C     4.2690    1.4552
            44  C8x C     3.6414    2.5379
            45  C8x C     4.2655    2.1759
BOND        51
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Down
            17    8  18 1
            18    9  19 1
            19   10  20 1
            20   11  21 1
            21   13  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   19  28 1
            28   20  29 1 #Down
            29   21  30 1
            30   21  31 1 #Up
            31   24  32 1
            32   27  33 1
            33   29  34 1
            34   30  35 1 #Up
            35   33  36 1
            36   33  37 2
            37   34  38 1
            38   34  39 2
            39   35  40 1
            40   38  41 2
            41   38  42 1
            42   41  43 1
            43   42  44 2
            44   43  45 2
            45    7   8 1
            46    9  14 1
            47   10  18 1
            48   12  15 1
            49   20  21 1
            50   26  30 1
            51   44  45 1
///
ENTRY       C08692                      Compound
NAME        Jesaconitine
FORMULA     C35H49NO12
MASS        675.3255
REMARK
DBLINKS     CAS: 16298-90-1
            PubChem: 10885
            KNApSAcK: C00001648
            3DMET: B02334
            NIKKAJI: J10.350K
ATOM        48
            1   C1z C    -1.4345   -0.1862
            2   C1y C    -1.4345   -0.9586
            3   C1y C    -0.8759    0.2586
            4   C1y C    -1.4448    0.5828
            5   C1y C    -2.0966    0.2000
            6   C1z C    -2.0966   -1.3414
            7   C1y C    -0.8552   -1.4172
            8   C1y C    -0.1655    0.1000
            9   C1x C    -0.9414    0.9828
            10  C1y C    -0.1276   -1.2414
            11  N1y N    -2.3793   -0.6207
            12  C1x C    -2.7690   -0.1862
            13  O2a O    -2.0966    0.9690
            14  C1x C    -2.4138   -2.0103
            15  C1y C    -2.7690   -0.9586
            16  C1b C    -1.7966   -2.0103
            17  O2a O    -1.0207   -2.1724
            18  C1z C     0.1828   -0.5414
            19  C1y C     0.2069    0.7207
            20  C1z C    -0.2724    1.2690
            21  C1b C    -3.0448   -0.2379
            22  C1a C    -2.7655    1.3552
            23  O1a O    -3.4345   -1.3414
            24  O2a O    -1.8035   -2.7828
            25  C1a C    -0.4448   -2.6931
            26  C1y C     1.0793   -0.1241
            27  O7a O     0.8448   -0.9241
            28  O7a O     1.5172    1.3724
            29  C1y C     0.4552    1.2724
            30  O1a O    -0.1103    1.9828
            31  C1a C    -3.7103   -0.6207
            32  C1a C    -2.4000   -3.1172
            33  O1a O     1.7517   -0.5000
            34  C7a C     0.8448   -1.6965
            35  C7a C     2.1483    1.0138
            36  O2a O     0.9103    1.8931
            37  C1a C     1.5138   -2.0828
            38  O6a O     0.1759   -2.0793
            39  C8y C     2.7724    1.3724
            40  O6a O     2.1483    0.2897
            41  C1a C     0.6103    2.6034
            42  C8x C     3.4000    1.0138
            43  C8x C     2.7724    2.0966
            44  C8x C     4.0310    1.3724
            45  C8x C     3.4000    2.4586
            46  C8y C     4.0276    2.0966
            47  O2a O     4.6448    2.4586
            48  C1a C     5.2690    2.1000
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9    10   4 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Down
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   11  21 1
            21   13  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   19  28 1 #Down
            28   20  29 1
            29   20  30 1 #Up
            30   21  31 1
            31   24  32 1
            32   26  33 1 #Down
            33   27  34 1
            34   28  35 1
            35   29  36 1 #Up
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   35  40 2
            40   36  41 1
            41   39  42 2
            42   39  43 1
            43   42  44 1
            44   43  45 2
            45   44  46 2
            46   46  47 1
            47   47  48 1
            48    7  10 1
            49   10  18 1
            50   11  14 1
            51   12  15 1
            52   19  20 1
            53   26  29 1
            54   45  46 1
///
ENTRY       C08693                      Compound
NAME        Karakoline;
            Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-,
            (1-alpha,14-alpha,16-beta)-
FORMULA     C22H35NO4
MASS        377.2566
REMARK
DBLINKS     CAS: 39089-30-0
            PubChem: 10886
            ChEBI: 6113
            KNApSAcK: C00001649
            3DMET: B02335
            NIKKAJI: J17.652D
ATOM        27
            1   C1z C    -0.4138   -0.1379
            2   C1y C    -0.4241    0.5931
            3   C1y C     0.1103    0.2862
            4   C1y C    -0.4138   -0.8690
            5   C1y C    -1.0379    0.2310
            6   C1y C     0.8241   -1.1345
            7   N1y N    -1.3103   -0.5483
            8   C1y C     0.7862    0.1345
            9   C1x C     0.0517    0.9724
            10  C1z C    -1.0379   -1.2310
            11  C1x C     0.1345   -1.3035
            12  C1x C    -1.6793   -0.1379
            13  O1a O    -1.0379    0.9586
            14  C1z C     1.1172   -0.4724
            15  C1x C    -1.3414   -1.8621
            16  C1b C    -1.9379   -0.1862
            17  C1y C     1.1414    0.7241
            18  C1y C     0.6862    1.2448
            19  C1x C    -1.6793   -0.8690
            20  C1a C    -0.7552   -1.8621
            21  C1x C     1.9690   -0.0759
            22  O1a O     1.7448   -0.8345
            23  C1a C    -2.5724   -0.5483
            24  O1a O     2.3828    1.3414
            25  C1y C     1.3724    1.2448
            26  O2a O     1.8069    1.8345
            27  C1a C     1.5241    2.5035
BOND        32
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     6   2 1 #Down
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    8  17 1
            17    9  18 1
            18   10  19 1
            19   10  20 1 #Up
            20   14  21 1
            21   14  22 1 #Up
            22   16  23 1
            23   17  24 1 #Down
            24   18  25 1
            25   25  26 1 #Up
            26   26  27 1
            27    6  11 1
            28    8  14 1
            29   10  15 1 #Down
            30   12  19 1
            31   17  18 1
            32   21  25 1
///
ENTRY       C08694                      Compound
NAME        Lappaconitine
FORMULA     C32H44N2O8
MASS        584.3098
REMARK
DBLINKS     CAS: 32854-75-4
            PubChem: 10887
            KNApSAcK: C00001650
            3DMET: B02336
            NIKKAJI: J20.714D
ATOM        42
            1   C1z C     0.1414    0.8448
            2   C1y C     0.1414    0.0655
            3   C1y C     0.1345    1.6103
            4   C1y C     0.6966    1.2862
            5   C1y C    -0.5241    1.2207
            6   C1z C    -0.5241   -0.3138
            7   C1x C     0.7241   -0.3897
            8   C1y C     1.4483   -0.2138
            9   N1y N    -0.8000    0.4034
            10  C1z C     1.4069    1.1241
            11  C1x C     0.6310    2.0172
            12  C1x C    -1.1931    0.8448
            13  O2a O    -0.5241    2.0000
            14  C1x C    -0.8379   -0.9793
            15  C1x C    -1.1931    0.0690
            16  O7a O    -0.4172   -1.3138
            17  C1z C     1.7483    0.4897
            18  C1b C    -1.5000    0.8103
            19  C1y C     1.7793    1.7483
            20  O1a O     2.1276    1.1276
            21  C1y C     1.2966    2.2966
            22  C1a C    -1.1897    2.3793
            23  C7a C    -1.0138   -1.6552
            24  C1x C     2.6517    0.9034
            25  O1a O     2.4172    0.1069
            26  C1a C    -2.1966    0.4069
            27  O2a O     3.0862    2.4000
            28  C1y C     2.0241    2.3000
            29  C8y C    -1.0172   -2.3448
            30  O6a O    -1.6069   -1.3069
            31  C1a C     3.7138    2.0379
            32  O2a O     2.4862    2.9172
            33  C8y C    -1.6103   -2.6828
            34  C8x C    -0.4276   -2.6897
            35  C1a C     2.1793    3.6207
            36  C8x C    -1.6172   -3.3655
            37  N1b N    -2.2069   -2.3345
            38  C8x C    -0.4310   -3.3759
            39  C8x C    -1.0276   -3.7207
            40  C5a C    -2.7966   -2.6724
            41  C1a C    -3.3828   -2.3276
            42  O5a O    -2.8000   -3.3517
BOND        48
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    8  17 1
            17    9  18 1
            18   10  19 1
            19   10  20 1 #Up
            20   11  21 1
            21   13  22 1
            22   16  23 1
            23   17  24 1
            24   17  25 1 #Up
            25   18  26 1
            26   19  27 1 #Down
            27   21  28 1
            28   23  29 1
            29   23  30 2
            30   27  31 1
            31   28  32 1 #Up
            32   29  33 2
            33   29  34 1
            34   32  35 1
            35   33  36 1
            36   33  37 1
            37   34  38 2
            38   36  39 2
            39   37  40 1
            40   40  41 1
            41   40  42 2
            42    7   8 1
            43    9  14 1
            44   10  17 1
            45   12  15 1
            46   19  21 1
            47   24  28 1
            48   38  39 1
///
ENTRY       C08695                      Compound
NAME        Lindheimerine
FORMULA     C22H31NO2
MASS        341.2355
REMARK
DBLINKS     CAS: 68831-67-4
            PubChem: 10888
            KNApSAcK: C00001651
            3DMET: B05278
            NIKKAJI: J2.766.687F
ATOM        25
            1   C1z C     0.4793    0.3586
            2   C1y C    -0.2138    0.7517
            3   C1y C     1.1828   -0.0517
            4   C1x C     1.1690    0.7621
            5   C1x C     0.4793   -0.4483
            6   C1z C    -0.9034    0.3517
            7   C1x C    -0.2207    1.5517
            8   C2y C     1.8690    1.1552
            9   O7a O     1.8586   -0.4448
            10  C1y C     1.1621    1.5621
            11  C1x C    -0.2138   -0.8517
            12  C1y C    -0.9034   -0.4517
            13  C1x C    -1.5897    0.7517
            14  C2x C    -1.4931    0.3931
            15  C1x C     0.4690    1.9586
            16  C2a C     2.5759    1.5690
            17  C7a C     1.8586   -1.2310
            18  C1z C    -1.5897   -0.8621
            19  C1x C    -2.2759    0.3517
            20  N2x N    -1.8724   -0.2207
            21  C1a C     2.5448   -1.6276
            22  O6a O     1.1759   -1.6276
            23  C1x C    -2.2759   -0.4552
            24  C1x C    -1.8759   -1.6379
            25  C1a C    -1.3897   -1.6207
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9    10   4 1 #Down
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   14  20 2
            20   17  21 1
            21   17  22 2
            22   18  23 1
            23   18  24 1 #Down
            24   18  25 1 #Up
            25    8  10 1
            26   10  15 1
            27   11  12 1
            28   19  23 1
            29   20  24 1
///
ENTRY       C08696                      Compound
NAME        Lycaconitine
FORMULA     C36H48N2O10
MASS        668.3309
REMARK
DBLINKS     CAS: 25867-19-0
            PubChem: 10889
            KNApSAcK: C00001652
            3DMET: B02337
            NIKKAJI: J245.951E
ATOM        48
            1   C1z C     0.2069    1.2310
            2   C1y C     0.2069    0.4379
            3   C1y C     0.2034    2.0103
            4   C1y C     0.7759    1.6793
            5   C1y C    -0.4690    1.6138
            6   C1z C    -0.4690    0.0483
            7   C1y C     0.8034   -0.0310
            8   C1z C     1.5414    0.1483
            9   N1y N    -0.7517    0.7828
            10  C1y C     1.5035    1.5103
            11  C1x C     0.7103    2.4207
            12  C1x C    -1.1517    1.2310
            13  O2a O    -0.4690    2.4035
            14  C1x C    -0.7897   -0.6310
            15  C1x C    -1.1517    0.4414
            16  C1b C    -0.1655   -0.6310
            17  O2a O     0.6310   -0.7966
            18  C1z C     1.8552    0.8690
            19  O1a O     2.1276   -0.3690
            20  C1b C    -1.4621    1.1931
            21  C1y C     1.8828    2.1517
            22  C1y C     1.3897    2.7103
            23  C1a C    -1.1483    2.7966
            24  O7a O    -0.1690   -1.4172
            25  C1a C     1.2138   -1.3241
            26  C1x C     2.7690    1.2931
            27  O1a O     2.4310    0.2897
            28  C1a C    -2.1724    0.7828
            29  O2a O     3.2138    2.8172
            30  C1y C     2.1310    2.7138
            31  C7a C    -0.7759   -1.7655
            32  C1a C     3.8552    2.4483
            33  O2a O     2.6034    3.3448
            34  C8y C    -0.7793   -2.4690
            35  O6a O    -1.3862   -1.4103
            36  C1a C     2.2897    4.0621
            37  C8y C    -1.3897   -2.8069
            38  C8x C    -0.1793   -2.8138
            39  N1y N    -1.9897   -2.4586
            40  C8x C    -1.3966   -3.5069
            41  C8x C    -0.1828   -3.5172
            42  C5x C    -2.1931   -1.7828
            43  C5x C    -2.5655   -2.8483
            44  C8x C    -0.7897   -3.8655
            45  C1x C    -2.8897   -1.7724
            46  O5x O    -1.7621   -1.2207
            47  C1x C    -3.1207   -2.4310
            48  O5x O    -2.5828   -3.5517
BOND        55
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   24  31 1
            31   29  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 2
            35   33  36 1
            36   34  37 2
            37   34  38 1
            38   37  39 1
            39   37  40 1
            40   38  41 2
            41   39  42 1
            42   39  43 1
            43   40  44 2
            44   42  45 1
            45   42  46 2
            46   43  47 1
            47   43  48 2
            48    7   8 1
            49    9  14 1
            50   10  18 1
            51   12  15 1
            52   21  22 1
            53   26  30 1
            54   41  44 1
            55   45  47 1
///
ENTRY       C08697                      Compound
NAME        Lycoctonine
FORMULA     C25H41NO7
MASS        467.2883
REMARK
DBLINKS     CAS: 26000-17-9
            PubChem: 10890
            KNApSAcK: C00001653
            3DMET: B02338
            NIKKAJI: J17.262F
ATOM        33
            1   C1z C    -0.4931    0.0586
            2   C1y C    -0.4931   -0.6897
            3   C1y C    -0.5034    0.8034
            4   C1y C     0.0483    0.4862
            5   C1y C    -1.1276    0.4345
            6   C1y C     0.0724   -1.1310
            7   C1z C    -1.1276   -1.0552
            8   C1z C     0.7724   -0.9586
            9   N1y N    -1.4034   -0.3586
            10  C1y C     0.7345    0.3379
            11  C1x C    -0.0172    1.1931
            12  C1x C    -1.7828    0.0586
            13  O2a O    -1.1276    1.1793
            14  O2a O    -0.0897   -1.8586
            15  C1x C    -1.4379   -1.7000
            16  C1x C    -1.7828   -0.6897
            17  C1b C    -0.8414   -1.7000
            18  C1z C     1.0690   -0.2828
            19  O1a O     1.3310   -1.5207
            20  C1b C    -2.0448    0.0103
            21  C1y C     1.0931    0.9379
            22  C1y C     0.6310    1.4655
            23  C1a C    -1.7793    1.5483
            24  C1a C     0.4621   -2.3586
            25  O1a O    -1.0276   -2.3793
            26  C1x C     1.9379    0.1207
            27  O1a O     1.7103   -0.6552
            28  C1a C    -2.6897   -0.3586
            29  O2a O     2.3586    1.5655
            30  C1y C     1.3345    1.4690
            31  C1a C     2.9690    1.2172
            32  O2a O     1.7724    2.0690
            33  C1a C     1.4862    2.7517
BOND        38
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Up
            14    7  15 1 #Down
            15    7  16 1
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   14  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   29  31 1
            31   30  32 1 #Up
            32   32  33 1
            33    6   8 1
            34    9  15 1
            35   10  18 1
            36   12  16 1
            37   21  22 1
            38   26  30 1
///
ENTRY       C08698                      Compound
NAME        Mesaconitine
FORMULA     C33H45NO11
MASS        631.2993
REMARK
DBLINKS     CAS: 2752-64-9
            PubChem: 10891
            KNApSAcK: C00001654 C00028576
            3DMET: B02339
            NIKKAJI: J66.879F
ATOM        45
            1   C1z C    -1.2897   -0.1000
            2   C1y C    -1.2862   -0.8690
            3   C1y C    -0.7345    0.3448
            4   C1y C    -1.2966    0.6690
            5   C1y C    -1.9517    0.2828
            6   C1z C    -1.9517   -1.2483
            7   C1y C    -0.7138   -1.3276
            8   C1y C    -0.0276    0.1862
            9   C1x C    -0.8034    1.0655
            10  C1y C     0.0103   -1.1483
            11  N1y N    -2.2310   -0.5310
            12  C1x C    -2.6172   -0.1000
            13  O2a O    -1.9517    1.0517
            14  C1x C    -2.2621   -1.9103
            15  C1y C    -2.6172   -0.8655
            16  C1b C    -1.6517   -1.9103
            17  O2a O    -0.8759   -2.0724
            18  C1z C     0.3172   -0.4517
            19  C1y C     0.3414    0.8069
            20  C1z C    -0.1345    1.3517
            21  C1a C    -2.8931   -0.1483
            22  C1a C    -2.6138    1.4345
            23  O1a O    -3.2828   -1.2483
            24  O2a O    -1.6586   -2.6793
            25  C1a C    -0.3069   -2.5931
            26  C1y C     1.2103   -0.0379
            27  O7a O     0.9793   -0.8310
            28  O7a O     1.6448    1.4517
            29  C1y C     0.5862    1.3552
            30  O1a O     0.0241    2.0586
            31  C1a C    -2.2517   -3.0172
            32  O1a O     1.8828   -0.4138
            33  C7a C     0.9793   -1.6000
            34  C7a C     2.2759    1.0966
            35  O2a O     1.0414    1.9690
            36  C1a C     1.6414   -1.9828
            37  O6a O     0.3138   -1.9828
            38  C8y C     2.9000    1.4552
            39  O6a O     2.2759    0.3759
            40  C1a C     0.7414    2.6759
            41  C8x C     3.5207    1.0966
            42  C8x C     2.9000    2.1759
            43  C8x C     4.1448    1.4552
            44  C8x C     3.5207    2.5379
            45  C8x C     4.1448    2.1759
BOND        51
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9    10   4 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Down
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   11  21 1
            21   13  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   19  28 1 #Down
            28   20  29 1
            29   20  30 1 #Up
            30   24  31 1
            31   26  32 1 #Down
            32   27  33 1
            33   28  34 1
            34   29  35 1 #Up
            35   33  36 1
            36   33  37 2
            37   34  38 1
            38   34  39 2
            39   35  40 1
            40   38  41 2
            41   38  42 1
            42   41  43 1
            43   42  44 2
            44   43  45 2
            45    7  10 1
            46   10  18 1
            47   11  14 1
            48   12  15 1
            49   19  20 1
            50   26  29 1
            51   44  45 1
///
ENTRY       C08699                      Compound
NAME        Methyllycaconitine
FORMULA     C37H50N2O10
MASS        682.3465
REMARK
DBLINKS     CAS: 21019-30-7
            PubChem: 10892
            KNApSAcK: C00001655 C00028578
            3DMET: B05279
            NIKKAJI: J148.899F
ATOM        49
            1   C1z C     0.2862    1.2897
            2   C1y C     0.2862    0.4931
            3   C1y C     0.2793    2.0759
            4   C1y C     0.8552    1.7448
            5   C1y C    -0.3931    1.6793
            6   C1z C    -0.3931    0.1034
            7   C1y C     0.8828    0.0241
            8   C1z C     1.6276    0.2034
            9   N1y N    -0.6793    0.8414
            10  C1y C     1.5862    1.5759
            11  C1x C     0.7897    2.4897
            12  C1x C    -1.0793    1.2897
            13  O2a O    -0.3931    2.4724
            14  C1x C    -0.7172   -0.5793
            15  C1x C    -1.0793    0.4966
            16  C1b C    -0.0897   -0.5793
            17  O2a O     0.7103   -0.7448
            18  C1z C     1.9379    0.9276
            19  O1a O     2.2172   -0.3172
            20  C1b C    -1.3931    1.2517
            21  C1y C     1.9690    2.2172
            22  C1y C     1.4724    2.7793
            23  C1a C    -1.0759    2.8655
            24  O7a O    -0.0931   -1.3690
            25  C1a C     1.2966   -1.2759
            26  C1x C     2.8621    1.3517
            27  O1a O     2.5207    0.3448
            28  C1a C    -2.1069    0.8414
            29  O2a O     3.3069    2.8862
            30  C1y C     2.2172    2.7828
            31  C7a C    -0.7034   -1.7172
            32  C1a C     3.9517    2.5172
            33  O2a O     2.6897    3.4172
            34  C8y C    -0.7069   -2.4241
            35  O6a O    -1.3138   -1.3621
            36  C1a C     2.3759    4.1379
            37  C8y C    -1.3172   -2.7690
            38  C8x C    -0.1034   -2.7759
            39  N1y N    -1.9241   -2.4138
            40  C8x C    -1.3241   -3.4690
            41  C8x C    -0.1069   -3.4793
            42  C5x C    -2.1276   -1.7345
            43  C5x C    -2.5035   -2.8103
            44  C8x C    -0.7172   -3.8310
            45  C1x C    -2.8276   -1.7241
            46  O5x O    -1.6965   -1.1724
            47  C1y C    -3.0621   -2.3862
            48  O5x O    -2.5207   -3.5138
            49  C1a C    -3.7345   -2.5897
BOND        56
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   24  31 1
            31   29  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 2
            35   33  36 1
            36   34  37 2
            37   34  38 1
            38   37  39 1
            39   37  40 1
            40   38  41 2
            41   39  42 1
            42   39  43 1
            43   40  44 2
            44   42  45 1
            45   42  46 2
            46   43  47 1
            47   43  48 2
            48   47  49 1 #Either
            49    7   8 1
            50    9  14 1
            51   10  18 1
            52   12  15 1
            53   21  22 1
            54   26  30 1
            55   41  44 1
            56   45  47 1
///
ENTRY       C08700                      Compound
NAME        Napelline
FORMULA     C22H33NO3
MASS        359.246
REMARK
DBLINKS     CAS: 5008-52-6
            PubChem: 10893
            KNApSAcK: C00001656
            3DMET: B05280
            NIKKAJI: J8.796C
ATOM        26
            1   C1z C    -0.3828    0.0034
            2   C1y C     0.2552    0.3655
            3   C1y C    -0.3897    0.6034
            4   C1y C    -0.3828   -0.7414
            5   C1y C    -1.0103    0.3690
            6   C1z C     0.8966    0.0103
            7   C1x C     0.2517    1.1000
            8   C1y C     0.8966   -0.7414
            9   N1y N    -1.3448   -0.4103
            10  C1z C    -1.0103   -1.1172
            11  C1x C     0.2586   -1.1103
            12  C1x C    -1.6379    0.0034
            13  O1a O    -1.0207    1.0966
            14  C1x C     1.5345    0.3759
            15  C1y C     1.5172   -0.3552
            16  C1y C     0.8862    1.4724
            17  C1x C    -1.3483   -1.9103
            18  C1b C    -1.9724   -0.0517
            19  C1x C    -1.6379   -0.7414
            20  C1a C    -0.8241   -1.8172
            21  C1y C     1.5207    1.1069
            22  C2y C     2.1483    0.7483
            23  O1a O     1.7379   -1.1621
            24  O1a O     0.8862    2.2069
            25  C1a C    -2.6034   -0.4138
            26  C2a C     2.7724    1.1172
BOND        31
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    7  16 1
            16    9  17 1
            17    9  18 1
            18   10  19 1
            19   10  20 1 #Up
            20   21  14 1 #Down
            21   15  22 1
            22   15  23 1 #Up
            23   16  24 1 #Down
            24   18  25 1
            25   22  26 2
            26    6   8 1
            27    8  11 1
            28   10  17 1 #Down
            29   12  19 1
            30   16  21 1
            31   21  22 1
///
ENTRY       C08701                      Compound
NAME        Norerythrostachaldine
FORMULA     C23H37NO5
MASS        407.2672
REMARK
DBLINKS     CAS: 55729-25-4
            PubChem: 10894
            KNApSAcK: C00001657
            3DMET: B02340
            NIKKAJI: J13.554B
ATOM        29
            1   C1y C    -0.6724   -0.0310
            2   C1z C    -1.3931   -0.4414
            3   C1y C     0.0414   -0.4483
            4   C1x C    -0.6655    0.7966
            5   C1y C    -1.3966   -1.2690
            6   C1x C    -2.1103   -0.0276
            7   C1a C    -1.4000    0.3897
            8   C1y C     0.0414   -1.2759
            9   C1y C     0.7621   -0.0448
            10  C1x C     0.0552    1.2034
            11  C1z C    -2.1103   -1.6862
            12  C1x C    -0.6793   -1.6897
            13  C1x C    -2.8241   -0.4414
            14  O1a O     0.7552   -1.6897
            15  C2y C     0.7690    0.7828
            16  C1a C     1.4759   -0.4552
            17  C1y C    -2.8241   -1.2690
            18  C4a C    -2.1138   -2.5103
            19  C1a C    -2.7000   -2.2690
            20  C2b C     1.4862    1.1931
            21  O1a O    -3.5448   -1.6828
            22  O4a O    -1.3966   -2.9241
            23  C7a C     1.4897    2.0172
            24  O7a O     2.2069    2.4310
            25  O6a O     0.7690    2.4310
            26  C1b C     2.9241    2.0207
            27  C1b C     3.6379    2.4345
            28  N1b N     4.3552    2.0241
            29  C1a C     5.0690    2.4379
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14    9  15 1
            15    9  16 1 #Down
            16   11  17 1
            17   11  18 1 #Up
            18   11  19 1 #Down
            19   15  20 2
            20   17  21 1 #Up
            21   18  22 2
            22   20  23 1
            23   23  24 1
            24   23  25 2
            25   24  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29    8  12 1
            30   10  15 1
            31   13  17 1
///
ENTRY       C08702                      Compound
NAME        Nudicauline
FORMULA     C38H50N2O11
MASS        710.3415
REMARK
DBLINKS     CAS: 99815-83-5
            PubChem: 10895
            KNApSAcK: C00001658
            3DMET: B02341
            NIKKAJI: J492.838E
ATOM        51
            1   C1z C     0.1207    1.1966
            2   C1y C     0.1207    0.4000
            3   C1y C     0.1138    1.9828
            4   C1y C     0.6897    1.6517
            5   C1y C    -0.5586    1.5862
            6   C1z C    -0.5586    0.0103
            7   C1y C     0.7172   -0.0690
            8   C1z C     1.4586    0.1103
            9   N1y N    -0.8448    0.7483
            10  C1y C     1.4207    1.4828
            11  C1x C     0.6241    2.3966
            12  C1x C    -1.2448    1.1966
            13  O2a O    -0.5586    2.3793
            14  C1x C    -0.8828   -0.6724
            15  C1x C    -1.2448    0.4034
            16  C1b C    -0.2552   -0.6724
            17  O2a O     0.5448   -0.8379
            18  C1z C     1.7724    0.8345
            19  O1a O     2.0517   -0.4103
            20  C1b C    -1.5586    1.1621
            21  C1y C     1.8035    2.1241
            22  C1y C     1.3069    2.6862
            23  C1a C    -1.2414    2.7724
            24  O7a O    -0.2586   -1.4621
            25  C1a C     1.1310   -1.3690
            26  C1x C     2.6966    1.2586
            27  O1a O     2.3517    0.2517
            28  C1a C    -2.2724    0.7483
            29  O7a O     3.1414    2.7931
            30  C1y C     2.0517    2.6897
            31  C7a C    -0.8690   -1.8103
            32  C7a C     3.7862    2.4241
            33  O2a O     2.5241    3.3241
            34  C8y C    -0.8724   -2.5172
            35  O6a O    -1.4793   -1.4552
            36  C1a C     4.4276    2.8034
            37  O6a O     3.7828    1.6862
            38  C1a C     2.2103    4.0448
            39  C8y C    -1.4828   -2.8621
            40  C8x C    -0.2690   -2.8690
            41  N1y N    -2.0897   -2.5069
            42  C8x C    -1.4897   -3.5621
            43  C8x C    -0.2724   -3.5724
            44  C5x C    -2.2931   -1.8276
            45  C5x C    -2.6690   -2.9035
            46  C8x C    -0.8828   -3.9241
            47  C1x C    -2.9931   -1.8172
            48  O5x O    -1.8621   -1.2655
            49  C1y C    -3.2276   -2.4793
            50  O5x O    -2.6862   -3.6069
            51  C1a C    -3.9103   -2.6552
BOND        58
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   24  31 1
            31   29  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 2
            35   32  36 1
            36   32  37 2
            37   33  38 1
            38   34  39 2
            39   34  40 1
            40   39  41 1
            41   39  42 1
            42   40  43 2
            43   41  44 1
            44   41  45 1
            45   42  46 2
            46   44  47 1
            47   44  48 2
            48   45  49 1
            49   45  50 2
            50   49  51 1 #Up
            51    7   8 1
            52    9  14 1
            53   10  18 1
            54   12  15 1
            55   21  22 1
            56   26  30 1
            57   43  46 1
            58   47  49 1
///
ENTRY       C08703                      Compound
NAME        Ovatine
FORMULA     C24H35NO3
MASS        385.2617
DBLINKS     CAS: 68719-14-2
            PubChem: 10896
            KNApSAcK: C00001659
            3DMET: B05281
            NIKKAJI: J2.766.710D
ATOM        28
            1   C1z C    -0.6379    0.2103
            2   C1y C     0.0172    0.5931
            3   C1y C    -0.6379   -0.5552
            4   C1y C    -0.6483    0.9621
            5   C1x C    -1.2931    0.5931
            6   C1z C     0.6793    0.2172
            7   C1x C     0.0138    1.3517
            8   C1z C    -1.2931   -0.9483
            9   C1x C     0.0207   -0.9345
            10  N1y N    -1.6414   -0.2138
            11  O2x O    -1.3000    1.3414
            12  C1x C    -1.9483    0.2103
            13  C1y C     1.3276   -0.1586
            14  C1x C     1.3379    0.6000
            15  C1x C     0.6828   -0.5552
            16  C1x C     0.6690    1.7379
            17  C1x C    -1.6414   -1.7690
            18  C1x C    -1.9483   -0.5552
            19  C1a C    -1.1000   -1.6724
            20  C1x C    -2.2517    0.1034
            21  C1x C    -2.2483    0.8586
            22  C2y C     1.9793    0.9862
            23  O7a O     1.9759   -0.5345
            24  C1y C     1.3310    1.3586
            25  C2a C     2.6276    1.3655
            26  C7a C     1.9759   -1.2828
            27  C1a C     2.6276   -1.6552
            28  O6a O     1.3207   -1.6552
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Either
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    6  15 1
            15    7  16 1
            16    8  17 1 #Down
            17    8  18 1
            18    8  19 1 #Up
            19   10  20 1
            20   11  21 1
            21   13  22 1
            22   13  23 1 #Up
            23   24  14 1 #Down
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 2
            28    9  15 1
            29   10  17 1
            30   12  18 1
            31   16  24 1
            32   20  21 1
            33   22  24 1
///
ENTRY       C08704                      Compound
NAME        Pseudoaconitine
FORMULA     C36H51NO12
MASS        689.3411
REMARK
DBLINKS     CAS: 127-29-7
            PubChem: 10897
            KNApSAcK: C00001660
            3DMET: B02342
            NIKKAJI: J21.675E
ATOM        49
            1   C1z C    -1.5586   -0.3345
            2   C1y C    -1.5586   -1.1103
            3   C1y C    -1.5690    0.4379
            4   C1y C    -0.9966    0.1103
            5   C1y C    -2.2241    0.0517
            6   C1z C    -2.2241   -1.5000
            7   C1y C    -0.9724   -1.5759
            8   C1y C    -0.2448   -1.4000
            9   N1y N    -2.5069   -0.7724
            10  C1y C    -0.2828   -0.0483
            11  C1x C    -1.0621    0.8414
            12  C1x C    -2.8966   -0.3345
            13  O2a O    -2.2241    0.8276
            14  C1x C    -2.5414   -2.1690
            15  C1y C    -2.8966   -1.1103
            16  C1b C    -1.9207   -2.1690
            17  O2a O    -1.1379   -2.3310
            18  C1z C     0.0655   -0.6931
            19  C1b C    -3.1793   -0.3862
            20  C1y C     0.0897    0.5759
            21  C1z C    -0.3897    1.1276
            22  C1a C    -2.8931    1.2172
            23  O1a O    -3.5690   -1.5000
            24  O2a O    -1.9276   -2.9414
            25  C1a C    -0.5621   -2.8517
            26  C1x C     0.9655   -0.2724
            27  O7a O     0.7310   -1.0759
            28  C1a C    -3.8448   -0.7724
            29  O7a O     1.4103    1.2345
            30  C1y C     0.3414    1.1310
            31  O1a O    -0.2276    1.8448
            32  C1a C    -2.5276   -3.2793
            33  C7a C     0.7310   -1.8517
            34  C7a C     2.0448    0.8724
            35  O2a O     0.7966    1.7552
            36  C1a C     1.4069   -2.2414
            37  O6a O     0.0586   -2.2379
            38  C8y C     2.6690    1.2345
            39  O6a O     2.0448    0.1414
            40  C1a C     0.4966    2.4690
            41  C8x C     2.6690    1.9586
            42  C8x C     3.3000    0.8724
            43  C8y C     3.3000    2.3241
            44  C8x C     3.9345    1.2345
            45  C8y C     3.9310    1.9586
            46  O2a O     3.2966    3.0483
            47  O2a O     4.5517    2.3241
            48  C1a C     3.9241    3.4069
            49  C1a C     5.1759    1.9586
BOND        55
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Down
            17    8  18 1
            18    9  19 1
            19   10  20 1
            20   11  21 1
            21   13  22 1
            22   15  23 1 #Down
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   19  28 1
            28   20  29 1 #Down
            29   21  30 1
            30   21  31 1 #Up
            31   24  32 1
            32   27  33 1
            33   29  34 1
            34   30  35 1 #Up
            35   33  36 1
            36   33  37 2
            37   34  38 1
            38   34  39 2
            39   35  40 1
            40   38  41 1
            41   38  42 2
            42   41  43 2
            43   42  44 1
            44   43  45 1
            45   43  46 1
            46   45  47 1
            47   46  48 1
            48   47  49 1
            49    7   8 1
            50    9  14 1
            51   10  18 1
            52   12  15 1
            53   20  21 1
            54   26  30 1
            55   44  45 2
///
ENTRY       C08705                      Compound
NAME        Ryanodine
FORMULA     C25H35NO9
MASS        493.2312
REMARK
COMMENT     Source: Ryania speciosa [TAX:312404]
            Alkaloid
            Ryanodine receptor agonist
DBLINKS     CAS: 15662-33-6
            PubChem: 10898
            ChEBI: 8925
            KNApSAcK: C00001661
            3DMET: B02343
            NIKKAJI: J10.093E
ATOM        35
            1   C1z C    28.3051  -18.7959
            2   C1z C    26.7677  -18.4056
            3   C1z C    28.3051  -20.1587
            4   O2x O    28.3168  -17.4273
            5   C1y C    29.4757  -18.1087
            6   C1z C    26.0223  -19.5472
            7   C1z C    25.9174  -17.3457
            8   O1a O    25.8073  -18.4810
            9   C1z C    26.9832  -20.5022
            10  C1x C    29.4757  -20.8400
            11  O1a O    28.3168  -21.5272
            12  C1z C    27.1055  -16.6644
            13  C1y C    30.6638  -18.7959
            14  O1a O    29.4873  -16.7460
            15  C1y C    24.5721  -19.1861
            16  O1a O    26.0339  -20.9040
            17  C1z C    24.5779  -17.7650
            18  C1a C    25.9290  -15.9772
            19  C1x C    27.3384  -19.1802
            20  C1a C    26.9249  -21.8707
            21  C1x C    30.6638  -20.1587
            22  O1a O    27.1113  -15.2958
            23  C1a C    31.8460  -18.1087
            24  O7a O    23.5356  -19.8616
            25  C1c C    23.2910  -17.8291
            26  O1a O    24.2984  -16.5072
            27  C7a C    23.5356  -21.2244
            28  C1a C    22.6155  -16.6469
            29  C1a C    22.3243  -18.7959
            30  C8y C    22.3650  -21.8940
            31  O6a O    24.7235  -21.8999
            32  C8x C    21.9399  -23.1987
            33  N4x N    21.2585  -21.0962
            34  C8x C    20.5772  -23.1987
            35  C8x C    20.1462  -21.8940
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    3  11 1 #Up
            11    4  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1
            17    7  18 1 #Up
            18    9  19 1 #Down
            19    9  20 1
            20   10  21 1
            21   12  22 1
            22   13  23 1 #Up
            23   15  24 1 #Down
            24   17  25 1 #Down
            25   17  26 1 #Up
            26   24  27 1
            27   25  28 1
            28   25  29 1
            29   27  30 1
            30   27  31 2
            31   30  32 2
            32   30  33 1
            33   32  34 1
            34   33  35 1
            35    6   9 1
            36    7  12 1
            37   12  19 1 #Down
            38   13  21 1
            39   15  17 1
            40   34  35 2
///
ENTRY       C08706                      Compound
NAME        Septentrionine
FORMULA     C38H54N2O11
MASS        714.3728
REMARK
DBLINKS     CAS: 70553-63-8
            PubChem: 10899
            KNApSAcK: C00001662
            3DMET: B02344
            NIKKAJI: J2.766.711B
ATOM        51
            1   C1z C     0.4690    1.3690
            2   C1y C     0.4690    0.5724
            3   C1y C     0.4621    2.1552
            4   C1y C     1.0379    1.8241
            5   C1y C    -0.2103    1.7586
            6   C1z C    -0.2103    0.1828
            7   C1y C     1.0655    0.1034
            8   C1z C     1.8103    0.2862
            9   N1y N    -0.4966    0.9207
            10  C1y C     1.7690    1.6552
            11  C1x C     0.9724    2.5690
            12  C1x C    -0.8966    1.3690
            13  O2a O    -0.2103    2.5517
            14  C1x C    -0.5345   -0.5000
            15  C1x C    -0.8966    0.5759
            16  C1b C     0.0931   -0.5000
            17  O2a O     0.8931   -0.6655
            18  C1z C     2.1207    1.0069
            19  O1a O     2.2759   -0.3483
            20  C1b C    -1.2103    1.3345
            21  C1y C     2.1517    2.2966
            22  C1y C     1.6552    2.8586
            23  C1a C    -0.8931    2.9448
            24  O7a O     0.0897   -1.2897
            25  C1a C     1.4793   -1.1966
            26  C1x C     3.0448    1.4310
            27  O2a O     2.8034    0.6138
            28  C1a C    -1.9241    0.9207
            29  O2a O     3.4897    2.9655
            30  C1y C     2.4000    2.8621
            31  C7a C    -0.5207   -1.6379
            32  C1a C     3.6241    0.6172
            33  C1a C     4.1345    2.5966
            34  O2a O     2.8724    3.4966
            35  C8y C    -0.5241   -2.3448
            36  O6a O    -1.1310   -1.2828
            37  C1a C     2.5586    4.2172
            38  C8y C    -1.1345   -2.6897
            39  C8x C     0.0793   -2.6966
            40  N1b N    -1.7414   -2.3345
            41  C8x C    -1.1414   -3.3897
            42  C8x C     0.0759   -3.4000
            43  C5a C    -2.3483   -2.6793
            44  C8x C    -0.5345   -3.7517
            45  C1b C    -2.9517   -2.3276
            46  O5a O    -2.3517   -3.3759
            47  C1b C    -3.5586   -2.6759
            48  C7a C    -4.1621   -2.3241
            49  O7a O    -4.7655   -2.6724
            50  O6a O    -4.1655   -1.6241
            51  C1a C    -5.3690   -2.3207
BOND        57
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   24  31 1
            31   27  32 1
            32   29  33 1
            33   30  34 1 #Up
            34   31  35 1
            35   31  36 2
            36   34  37 1
            37   35  38 2
            38   35  39 1
            39   38  40 1
            40   38  41 1
            41   39  42 2
            42   40  43 1
            43   41  44 2
            44   43  45 1
            45   43  46 2
            46   45  47 1
            47   47  48 1
            48   48  49 1
            49   48  50 2
            50   49  51 1
            51    7   8 1
            52    9  14 1
            53   10  18 1
            54   12  15 1
            55   21  22 1
            56   26  30 1
            57   42  44 1
///
ENTRY       C08707                      Compound
NAME        Songorine;
            Zongorine;
            Napellonine
FORMULA     C22H31NO3
MASS        357.2304
REMARK
DBLINKS     CAS: 509-24-0
            PubChem: 10900
            KNApSAcK: C00001663 C00024934
            3DMET: B05282
            NIKKAJI: J13.564J
ATOM        26
            1   C1z C    -0.3931   -0.0034
            2   C1y C     0.2483    0.3655
            3   C1y C    -0.4000    0.7345
            4   C1y C    -0.3966   -0.7379
            5   C1y C    -1.0241    0.3655
            6   C1z C     0.8724   -0.0103
            7   C1x C     0.2586    1.0897
            8   C1y C     0.8793   -0.7414
            9   N1y N    -1.2586   -0.3724
            10  C1z C    -1.0241   -1.1069
            11  C1x C     0.2414   -1.1103
            12  C1x C    -1.6655   -0.0034
            13  O1a O    -1.0310    1.1035
            14  C1x C     1.5103    0.3483
            15  C1y C     1.5103   -0.3759
            16  C5x C     0.8897    1.4483
            17  C1x C    -1.4000   -1.7379
            18  C1b C    -1.8897   -0.0069
            19  C1x C    -1.6655   -0.7345
            20  C1a C    -0.8414   -1.8138
            21  C1y C     1.5207    1.0793
            22  C2y C     2.1517    0.7103
            23  O1a O     1.7207   -1.1759
            24  O5x O     0.8828    2.1862
            25  C1a C    -2.5276   -0.3724
            26  C2a C     2.8621    0.9069
BOND        31
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    7  16 1
            16    9  17 1
            17    9  18 1
            18   10  19 1
            19   10  20 1 #Up
            20   21  14 1 #Down
            21   15  22 1
            22   15  23 1 #Up
            23   16  24 2
            24   18  25 1
            25   22  26 2
            26    6   8 1
            27    8  11 1
            28   10  17 1 #Down
            29   12  19 1
            30   16  21 1
            31   21  22 1
///
ENTRY       C08708                      Compound
NAME        Spiradine A
FORMULA     C20H25NO2
MASS        311.1885
REMARK
DBLINKS     CAS: 19741-46-9
            PubChem: 10901
            KNApSAcK: C00001664
            3DMET: B05283
            NIKKAJI: J15.526H
ATOM        23
            1   C1z C    -0.4172    0.0138
            2   C1y C    -0.4172   -0.7345
            3   C1y C     0.2345    0.3862
            4   C1y C    -0.4655    0.6655
            5   C1x C    -1.0621    0.3897
            6   C1z C     0.2276   -1.1138
            7   C1z C    -1.0621   -1.1103
            8   C1z C     0.8828    0.0034
            9   C5x C     0.2414    1.1345
            10  C1y C     0.4966    0.6621
            11  N1y N    -1.1000   -0.0828
            12  C1x C    -1.7138    0.0138
            13  C1x C     0.8828   -0.7414
            14  O1a O     0.2207   -1.9483
            15  C1x C    -1.3069   -1.8379
            16  C1x C    -1.7138   -0.7345
            17  C1a C    -0.8759   -1.8379
            18  C1x C     1.5310    0.3793
            19  C1y C     0.8966    1.5035
            20  O5x O    -0.4138    1.5103
            21  C1x C     1.2207    0.8621
            22  C2y C     1.5379    1.1241
            23  C2a C     2.1862    1.5000
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1 #Down
            15    7  16 1
            16    7  17 1 #Up
            17    8  18 1
            18    9  19 1
            19    9  20 2
            20   10  21 1
            21   18  22 1
            22   22  23 2
            23    6  11 1
            24    8  10 1 #Down
            25    8  13 1
            26   11  15 1
            27   12  16 1
            28   19  21 1 #Down
            29   19  22 1
///
ENTRY       C08709                      Compound
NAME        Spiramine A
FORMULA     C24H33NO4
MASS        399.241
REMARK
DBLINKS     CAS: 114531-28-1
            PubChem: 10902
            KNApSAcK: C00001665
            3DMET: B02345
            NIKKAJI: J640.705F
ATOM        29
            1   C1z C    -0.5103    0.2241
            2   C1y C     0.1690    0.6138
            3   C1y C    -0.5138   -0.5586
            4   C1y C    -0.5172    1.0069
            5   C1x C    -1.1862    0.6172
            6   C1z C     0.8379    0.2172
            7   C1x C     0.1759    1.3897
            8   C1z C    -1.1862   -0.9448
            9   C1x C     0.1621   -0.9483
            10  N1y N    -1.4931   -0.2379
            11  O2x O     0.2828   -0.0034
            12  C1x C    -1.8655    0.2241
            13  C1y C     0.8379   -0.5655
            14  C1y C     1.5172    0.6034
            15  C1x C     0.4448    0.9000
            16  C1y C     0.8517    1.7759
            17  C1y C    -1.4931   -1.5414
            18  C1x C    -1.8655   -0.5586
            19  C1a C    -0.9862   -1.7000
            20  C1x C    -2.2724   -0.2379
            21  C2y C     1.5241    1.3828
            22  O7a O     2.1897    0.2138
            23  C1x C     1.1966    1.1035
            24  O2x O    -2.2724   -1.5379
            25  C1x C    -2.6690   -0.9138
            26  C2a C     2.0759    1.9379
            27  C7a C     2.1897   -0.5621
            28  C1a C     2.8655   -0.9517
            29  O6a O     1.5103   -0.9517
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    8  19 1 #Up
            19   10  20 1
            20   14  21 1
            21   14  22 1 #Down
            22   15  23 1
            23   17  24 1 #Up
            24   20  25 1
            25   21  26 2
            26   22  27 1
            27   27  28 1
            28   27  29 2
            29    9  13 1
            30   10  17 1
            31   13  11 1 #Down
            32   12  18 1
            33   16  21 1
            34   16  23 1 #Down
            35   24  25 1
///
ENTRY       C08710                      Compound
NAME        Spirasine I
FORMULA     C22H29NO3
MASS        355.2147
REMARK
DBLINKS     CAS: 106777-13-3
            PubChem: 10903
            KNApSAcK: C00001666
            3DMET: B05284
            NIKKAJI: J2.766.741D
ATOM        26
            1   C1z C    -0.1759    0.2172
            2   C1z C     0.5103    0.6069
            3   C1y C    -0.1862    0.9276
            4   C1y C    -0.1793   -0.5724
            5   C1x C    -0.8586    0.6138
            6   C1z C     1.1931    0.2103
            7   C1x C     0.5172    1.4000
            8   O1a O     0.5034   -0.1759
            9   C1y C     0.7931    0.9000
            10  N1y N    -1.1759   -0.2517
            11  C1z C    -0.8586   -0.9724
            12  C5x C     0.5034   -0.9724
            13  C1x C    -1.5517    0.2172
            14  C1x C     1.1931   -0.5793
            15  C2x C     1.8793    0.6000
            16  C1y C     1.2069    1.7897
            17  C1x C     1.5552    1.1138
            18  C1y C    -1.1759   -1.5793
            19  C1x C    -1.9690   -0.2517
            20  C1x C    -1.5517   -0.5724
            21  C1a C    -0.6621   -1.7345
            22  O5x O     0.4966   -1.7655
            23  C2y C     1.8862    1.3862
            24  O2x O    -1.9690   -1.5724
            25  C1x C    -2.3690   -0.9379
            26  C1a C     2.4517    1.9552
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    4  12 1
            12    5  13 1
            13    6  14 1
            14    6  15 1
            15    7  16 1
            16    9  17 1
            17   10  18 1
            18   10  19 1
            19   11  20 1 #Up
            20   11  21 1 #Up
            21   12  22 2
            22   15  23 2
            23   18  24 1 #Either
            24   19  25 1
            25   23  26 1
            26    6   9 1 #Down
            27   11  18 1
            28   12  14 1
            29   13  20 1
            30   16  17 1 #Down
            31   16  23 1
            32   24  25 1
///
ENTRY       C08711                      Compound
NAME        Spiredine
FORMULA     C22H27NO3
MASS        353.1991
REMARK
DBLINKS     CAS: 60062-45-5
            PubChem: 10904
            KNApSAcK: C00001667
            3DMET: B05285
            NIKKAJI: J2.766.742B
ATOM        26
            1   C1z C    -0.1517    0.1414
            2   C1y C    -0.1586    0.8517
            3   C1y C     0.5414    0.5345
            4   C1y C    -0.1552   -0.6517
            5   C1x C    -0.8379    0.5379
            6   C1y C     0.8138    0.8241
            7   N1y N    -1.1448   -0.3241
            8   C1z C     1.2172    0.1345
            9   C5x C     0.5414    1.3276
            10  C1z C    -0.8379   -1.0483
            11  C5x C     0.5345   -1.0517
            12  C1x C    -1.5241    0.1414
            13  C1x C     1.5793    1.0345
            14  C1y C    -1.1448   -1.6552
            15  C1x C    -1.9414   -0.3241
            16  C1x C     1.2172   -0.6586
            17  C1x C     1.9069    0.5241
            18  C1y C     1.2276    1.7138
            19  O5x O    -0.1448    1.7207
            20  C1x C    -1.5241   -0.6517
            21  C1a C    -0.6379   -1.8138
            22  O5x O     0.5241   -1.8414
            23  O2x O    -1.9414   -1.6517
            24  C1x C    -2.3414   -1.0103
            25  C2y C     1.9138    1.3172
            26  C2a C     2.4724    1.8793
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    9  18 1
            18    9  19 2
            19   10  20 1 #Up
            20   10  21 1 #Up
            21   11  22 2
            22   14  23 1 #Either
            23   15  24 1
            24   17  25 1
            25   25  26 2
            26    8   6 1 #Down
            27   10  14 1
            28   11  16 1
            29   12  20 1
            30   18  13 1 #Down
            31   18  25 1
            32   23  24 1
///
ENTRY       C08712                      Compound
NAME        Staphidine
FORMULA     C42H58N2O
MASS        606.4549
REMARK
DBLINKS     CAS: 59588-15-7
            PubChem: 10905
            KNApSAcK: C00001668
            3DMET: B05286
            NIKKAJI: J2.766.757K
ATOM        45
            1   C1z C     1.6586   -0.1483
            2   C1y C     0.9690    0.2517
            3   C1y C     1.7759    0.8172
            4   C1y C     2.3448    0.2483
            5   C1x C     1.6552   -0.9448
            6   C1z C     0.9690    1.0483
            7   O2x O     0.2793   -0.1448
            8   C1x C     1.3690    0.3552
            9   C2x C     2.3483    1.0414
            10  C1x C     0.9690   -1.3448
            11  C2y C     1.6586    1.4379
            12  C1x C     0.2862    1.4483
            13  C1z C     0.2759   -0.9448
            14  C2y C     1.6655    2.2310
            15  C1x C     0.2931    2.2448
            16  C1y C    -0.4103   -0.5414
            17  C1x C     0.2724   -1.7414
            18  C2y C     0.9828    2.6345
            19  C1x C     2.3552    2.6172
            20  C1x C    -1.1069   -0.9345
            21  C1x C    -0.0621   -1.2276
            22  C1z C    -0.4241   -2.1414
            23  C1z C     0.9966    3.4276
            24  C1y C     2.3655    3.4069
            25  C1y C    -1.1138   -1.7310
            26  C1y C    -0.8310   -1.4414
            27  C1x C    -0.4241   -2.9379
            28  C1x C     1.6862    3.8138
            29  C1x C     0.9897    4.2310
            30  C1a C     0.2966    3.8310
            31  C1x C     2.3586    4.2103
            32  C1z C    -1.8069   -2.1310
            33  C1y C    -1.8138   -1.3276
            34  C1x C    -1.1207   -3.3345
            35  N1y N     1.6759    4.6345
            36  C1y C    -1.8103   -2.9310
            37  C1x C    -2.5000   -1.7276
            38  N1y N    -2.8138   -2.6034
            39  C1a C     1.6724    5.4345
            40  C1z C    -2.5000   -3.3310
            41  C1x C    -3.1931   -2.1310
            42  C1x C    -2.8138   -3.9414
            43  C1a C    -3.9345   -2.6448
            44  C1x C    -3.1931   -2.9310
            45  C1a C    -2.3000   -4.1034
BOND        57
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12   13   7 1 #Up
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   14  18 2
            18   14  19 1
            19   16  20 1
            20   16  21 1 #Down
            21   17  22 1
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   22  27 1
            27   23  28 1 #Up
            28   23  29 1
            29   23  30 1
            30   24  31 1
            31   25  32 1
            32   26  33 1
            33   27  34 1
            34   29  35 1
            35   32  36 1
            36   32  37 1
            37   33  38 1
            38   35  39 1
            39   36  40 1
            40   37  41 1
            41   38  42 1
            42   38  43 1
            43   40  44 1
            44   40  45 1 #Up
            45    4   3 1 #Down
            46    6   8 1 #Down
            47    9  11 2
            48   13  10 1 #Down
            49   15  18 1
            50   22  25 1
            51   22  26 1 #Down
            52   24  28 1 #Up
            53   31  35 1
            54   32  33 1 #Down
            55   34  36 1
            56   40  42 1 #Down
            57   41  44 1
///
ENTRY       C08713                      Compound
NAME        Talatizamine
FORMULA     C24H39NO5
MASS        421.2828
REMARK
DBLINKS     CAS: 20501-56-8
            PubChem: 10906
            KNApSAcK: C00001669
            3DMET: B02346
            NIKKAJI: J391.823H
ATOM        30
            1   C1z C    -0.2897    0.0000
            2   C1y C    -0.2897   -0.7379
            3   C1y C    -0.3000    0.7379
            4   C1y C     0.2414    0.4241
            5   C1y C    -0.9241    0.3724
            6   C1z C    -0.9241   -1.1069
            7   C1x C     0.2655   -1.1759
            8   C1y C     0.9552   -1.0103
            9   N1y N    -1.1931   -0.4138
            10  C1y C     0.9241    0.2759
            11  C1x C     0.1793    1.1207
            12  C1x C    -1.5655    0.0000
            13  O2a O    -0.9241    1.1069
            14  C1x C    -1.2276   -1.7414
            15  C1x C    -1.5655   -0.7379
            16  C1b C    -0.6345   -1.7414
            17  C1z C     1.2552   -0.3379
            18  C1b C    -1.8310   -0.0483
            19  C1y C     1.2793    0.8690
            20  C1y C     0.8207    1.3931
            21  C1a C    -1.5621    1.4759
            22  O2a O    -0.6379   -2.4345
            23  C1x C     2.1138    0.0586
            24  O1a O     1.8897   -0.7034
            25  C1a C    -2.4655   -0.4138
            26  O1a O     2.5310    1.4931
            27  C1y C     1.5138    1.3966
            28  C1a C    -1.2414   -2.7828
            29  O2a O     1.9483    1.9897
            30  C1a C     1.6621    2.6690
BOND        35
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    8  17 1
            17    9  18 1
            18   10  19 1
            19   11  20 1
            20   13  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1
            25   19  26 1 #Down
            26   20  27 1
            27   22  28 1
            28   27  29 1 #Up
            29   29  30 1
            30    7   8 1
            31    9  14 1
            32   10  17 1
            33   12  15 1
            34   19  20 1
            35   23  27 1
///
ENTRY       C08714                      Compound
NAME        Thalicsessine
FORMULA     C22H27NO4
MASS        369.194
REMARK
DBLINKS     CAS: 113807-86-6
            PubChem: 10907
            KNApSAcK: C00001670
            3DMET: B02347
            NIKKAJI: J2.766.805D
ATOM        27
            1   C1z C    -0.0448    0.1207
            2   C1y C     0.6379    0.5103
            3   C1y C    -0.0517    0.9034
            4   C1y C    -0.0483   -0.6655
            5   C1x C    -0.7207    0.5138
            6   C1z C     1.3138    0.1138
            7   C5x C     0.6448    1.2931
            8   C1y C     0.9138    0.8000
            9   N1y N    -1.0310   -0.3448
            10  C1z C    -0.7207   -1.0586
            11  C5x C     0.6310   -1.0621
            12  C1x C    -1.4034    0.1207
            13  C1x C     1.3138   -0.6724
            14  C1x C     1.9966    0.4966
            15  C1y C     1.3276    1.6793
            16  O5x O    -0.0414    1.6862
            17  C1x C     1.6724    1.0035
            18  C5x C    -1.0310   -1.6586
            19  C1b C    -1.7103    0.0483
            20  C1x C    -1.4034   -0.6655
            21  C1a C    -0.5241   -1.8172
            22  O5x O     0.6207   -1.8414
            23  C2y C     2.0035    1.2828
            24  O5x O    -1.4276   -2.3345
            25  C1b C    -2.3862   -0.3448
            26  C2a C     2.5552    1.8414
            27  O1a O    -3.0655    0.0483
BOND        32
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 2
            16    8  17 1
            17    9  18 1
            18    9  19 1
            19   10  20 1
            20   10  21 1 #Up
            21   11  22 2
            22   14  23 1
            23   18  24 2
            24   19  25 1
            25   23  26 2
            26   25  27 1
            27    6   8 1 #Down
            28   10  18 1 #Down
            29   11  13 1
            30   12  20 1
            31   15  17 1 #Down
            32   15  23 1
///
ENTRY       C08715                      Compound
NAME        Tricornine
FORMULA     C27H43NO8
MASS        509.2989
REMARK
DBLINKS     CAS: 26871-60-3
            PubChem: 10908
            KNApSAcK: C00001671
            3DMET: B02348
            NIKKAJI: J2.079.943I
ATOM        36
            1   C1z C    -0.3621    0.3034
            2   C1y C    -0.3621   -0.4552
            3   C1y C    -0.3724    1.0517
            4   C1y C     0.1828    0.7345
            5   C1y C    -1.0069    0.6759
            6   C1z C    -1.0069   -0.8241
            7   C1y C     0.2034   -0.9000
            8   C1z C     0.9103   -0.7276
            9   N1y N    -1.2862   -0.1241
            10  C1y C     0.8724    0.5828
            11  C1x C     0.1172    1.4448
            12  C1x C    -1.6621    0.3034
            13  O2a O    -1.0069    1.4310
            14  C1x C    -1.3172   -1.4724
            15  C1x C    -1.6621   -0.4552
            16  C1b C    -0.7138   -1.4724
            17  O2a O     0.0414   -1.6345
            18  C1z C     1.2138   -0.0448
            19  O1a O     1.4793   -1.3000
            20  C1b C    -1.9345    0.2517
            21  C1y C     1.2379    1.1862
            22  C1y C     0.7690    1.7207
            23  C1a C    -1.6586    1.8069
            24  O7a O    -0.7172   -2.1828
            25  C1a C     0.6000   -2.1414
            26  C1x C     2.0897    0.3621
            27  O1a O     1.8586   -0.4207
            28  C1a C    -2.5828   -0.1241
            29  O2a O     2.5138    1.8241
            30  C1y C     1.4828    1.7241
            31  C7a C    -1.3310   -2.5345
            32  C1a C     3.1345    1.4759
            33  O2a O     1.9241    2.3310
            34  C1a C    -1.3345   -3.2448
            35  O6a O    -1.9448   -2.1793
            36  C1a C     1.6310    3.0207
BOND        41
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Down
            13    6  14 1 #Down
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1 #Up
            17    8  18 1
            18    8  19 1
            19    9  20 1
            20   10  21 1
            21   11  22 1
            22   13  23 1
            23   16  24 1
            24   17  25 1
            25   18  26 1
            26   18  27 1 #Up
            27   20  28 1
            28   21  29 1 #Down
            29   22  30 1
            30   24  31 1
            31   29  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 2
            35   33  36 1
            36    7   8 1
            37    9  14 1
            38   10  18 1
            39   12  15 1
            40   21  22 1
            41   26  30 1
///
ENTRY       C08716                      Compound
NAME        Malvidin;
            Malvidin chloride
FORMULA     C17H15O7
MASS        331.0818
REMARK
DBLINKS     CAS: 643-84-5
            PubChem: 10909
            KNApSAcK: C00020647
            3DMET: B02349
            NIKKAJI: J244.836J
ATOM        24
            1   C8y C     0.6897    0.1897
            2   C8y C    -0.0310   -0.2207
            3   C8x C     1.4034   -0.2276
            4   C8x C     0.6897    1.0138
            5   O2x O    -0.7483    0.1931 #+
            6   C8y C    -0.0345   -1.0517
            7   C8y C     2.1241    0.1793
            8   C8y C     1.4103    1.4276
            9   C8y C    -1.4690   -0.2138
            10  C8x C    -0.7552   -1.4655
            11  O1a O     0.6828   -1.4690
            12  C8y C     2.1276    1.0103
            13  O2a O     2.8379   -0.2345
            14  O2a O     1.4138    2.2586
            15  C8y C    -1.4724   -1.0448
            16  C8x C    -2.1828    0.1966
            17  O1a O     2.8448    1.4241
            18  C1a C     3.5586    0.1724
            19  C1a C     0.6966    2.6724
            20  C8y C    -2.1828   -1.4621
            21  C8y C    -2.9000   -0.2138
            22  C8x C    -2.9000   -1.0448
            23  O1a O    -2.1828   -2.2897
            24  O1a O    -3.6207    0.1966
BOND        26
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 2
            21   20  22 2
            22   20  23 1
            23   21  24 1
            24    8  12 1
            25   10  15 1
            26   21  22 1
///
ENTRY       C08717                      Compound
NAME        Silychristin
FORMULA     C25H22O10
MASS        482.1213
REMARK
DBLINKS     CAS: 33889-69-9
            PubChem: 10910
            KNApSAcK: C00001004
            3DMET: B02350
            NIKKAJI: J913.169H
ATOM        35
            1   C1y C     2.6325  -12.3268
            2   O2x O     1.9188  -11.9096
            3   C1y C     2.6291  -13.1510
            4   C8y C     1.2015  -12.3199
            5   C5x C     1.9119  -13.5613
            6   O1a O     3.3394  -13.5648
            7   C8y C     1.1981  -13.1441
            8   C8x C     0.4912  -11.9061
            9   O5x O     1.9084  -14.3855
            10  C8y C     0.4912  -13.5579
            11  C8y C    -0.2261  -12.3199
            12  C8x C    -0.2261  -13.1441
            13  O1a O     0.4912  -14.3820
            14  O1a O    -0.9399  -11.9061
            15  C8y C     3.3490  -11.9177
            16  C8y C     4.7739  -11.9199
            17  C8y C     4.7774  -11.0992
            18  C1y C     5.5567  -12.1786
            19  C8x C     4.0601  -12.3337
            20  O2x O     5.5601  -10.8475
            21  C8y C     4.0670  -10.6820
            22  C1y C     6.0394  -11.5130
            23  C1b C     6.3257  -12.6130
            24  C8x C     3.3498  -11.0924
            25  O1a O     4.0705   -9.8579
            26  O1a O     7.0808  -12.1130
            27  C8y C     6.7561  -11.1019
            28  C8x C     7.4636  -11.5130
            29  C8x C     6.7498  -10.2751
            30  C8y C     8.1808  -11.1027
            31  C8x C     7.4636   -9.8648
            32  C8y C     8.1808  -10.2751
            33  O2a O     8.8946  -11.5130
            34  O1a O     8.8946   -9.8648
            35  C1a C     9.6084  -11.1027
BOND        39
            1    10  13 1
            2    11  14 1
            3     5   7 1
            4    11  12 1
            5     1  15 1 #Down
            6     1   2 1
            7     1   3 1
            8     2   4 1
            9    16  17 2
            10   16  18 1
            11   16  19 1
            12   17  20 1
            13   17  21 1
            14   18  22 1
            15   18  23 1 #Down
            16   19  15 2
            17   21  24 2
            18   21  25 1
            19   23  26 1
            20   20  22 1
            21   15  24 1
            22   22  27 1 #Up
            23    3   5 1
            24    3   6 1 #Up
            25    4   7 2
            26    4   8 1
            27    5   9 2
            28    7  10 1
            29    8  11 2
            30   10  12 2
            31   27  28 2
            32   27  29 1
            33   28  30 1
            34   29  31 2
            35   30  32 2
            36   30  33 1
            37   32  34 1
            38   33  35 1
            39   31  32 1
///
ENTRY       C08718                      Compound
NAME        Malvin
FORMULA     C29H35O17
MASS        655.1874
REMARK
DBLINKS     CAS: 16727-30-3
            PubChem: 10911
            KNApSAcK: C00002384
            3DMET: B02351
            NIKKAJI: J294.526F
ATOM        46
            1   C8y C     0.3552    1.2069
            2   C8y C     0.3483    0.3759
            3   C8y C     1.0690    1.6138
            4   O2x O    -0.3621    1.6241 #+
            5   C8x C    -0.3690   -0.0310
            6   O2a O     1.0621   -0.0379
            7   C8x C     1.7793    1.1966
            8   C8x C     1.0724    2.4379
            9   C8y C    -1.0828    1.2172
            10  C8y C    -1.0862    0.3862
            11  C1y C     1.8931   -0.5759
            12  C8y C     2.4966    1.6069
            13  C8y C     1.7862    2.8483
            14  C8x C    -1.8000    1.6276
            15  C8y C    -1.8000   -0.0310
            16  O2x O     1.8862   -1.3966
            17  C1y C     2.6103   -0.1655
            18  C8y C     2.5000    2.4310
            19  O2a O     3.2069    1.1897
            20  O2a O     1.7931    3.6724
            21  C8y C    -2.5207    1.2172
            22  O2a O    -1.8000   -0.8379
            23  C8x C    -2.5207    0.3828
            24  C1y C     2.6000   -1.8138
            25  C1y C     3.3207   -0.5828
            26  O1a O     2.6138    0.6586
            27  O1a O     3.2172    2.8379
            28  C1a C     3.9241    1.5966
            29  C1a C     1.0793    4.0862
            30  O1a O    -3.2345    1.6310
            31  C1y C    -2.5897   -1.3345
            32  C1y C     3.3138   -1.4103
            33  C1b C     2.5931   -2.6414
            34  O1a O     4.0379   -0.1759
            35  O2x O    -3.3000   -0.9207
            36  C1y C    -2.5897   -2.1586
            37  O1a O     4.0276   -1.8276
            38  O1a O     1.8759   -3.0483
            39  C1y C    -4.0172   -1.3345
            40  C1y C    -3.3000   -2.5724
            41  O1a O    -1.8724   -2.5724
            42  C1y C    -4.0172   -2.1586
            43  C1b C    -4.7310   -0.9207
            44  O1a O    -3.3000   -3.3966
            45  O1a O    -4.7310   -2.5724
            46  O1a O    -5.4448   -1.3345
BOND        50
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Up
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 2
            18   12  19 1
            19   13  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   17  25 1
            25   17  26 1 #Down
            26   18  27 1
            27   19  28 1
            28   20  29 1
            29   21  30 1
            30   31  22 1 #Up
            31   24  32 1
            32   24  33 1 #Up
            33   25  34 1 #Up
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Down
            37   33  38 1
            38   35  39 1
            39   36  40 1
            40   36  41 1 #Down
            41   39  42 1
            42   39  43 1 #Up
            43   40  44 1 #Up
            44   42  45 1 #Down
            45   43  46 1
            46    9  10 2
            47   13  18 1
            48   21  23 1
            49   25  32 1
            50   40  42 1
///
ENTRY       C08719                      Compound
NAME        Sophoranone
FORMULA     C30H36O4
MASS        460.2614
REMARK
DBLINKS     CAS: 23057-55-8
            PubChem: 10912
            KNApSAcK: C00001005
            3DMET: B02352
            NIKKAJI: J16.243D
ATOM        34
            1   C8y C     2.8339  -13.1260
            2   C8y C     2.8305  -13.9536
            3   C8y C     2.1201  -12.7122
            4   O2x O     3.5546  -12.7156
            5   C5x C     3.5477  -14.3742
            6   C8x C     2.1201  -14.3708
            7   C8y C     1.3995  -13.1260
            8   C1b C     2.1236  -11.8846
            9   C1y C     4.2719  -13.1329
            10  C1x C     4.2650  -13.9605
            11  O5x O     3.5443  -15.2053
            12  C8x C     1.3995  -13.9536
            13  O1a O     0.6822  -12.7122
            14  C2b C     2.8374  -11.4674
            15  C2c C     2.8374  -10.6398
            16  C1a C     3.5581  -10.2260
            17  C1a C     2.1236  -10.2260
            18  C8y C     4.9887  -12.7246
            19  C8x C     5.7064  -13.1398
            20  C8x C     4.9926  -11.8949
            21  C8y C     6.4270  -12.7294
            22  C8y C     5.7133  -11.4811
            23  C8y C     6.4305  -11.9018
            24  C1b C     7.1408  -13.1467
            25  C1b C     5.7167  -10.6536
            26  O1a O     7.1512  -11.4880
            27  C2b C     7.8581  -12.7363
            28  C2b C     6.4374  -10.2432
            29  C2c C     8.5753  -13.1536
            30  C2c C     6.4408   -9.4122
            31  C1a C     9.2960  -12.7432
            32  C1a C     8.5719  -13.9811
            33  C1a C     7.1615   -8.9984
            34  C1a C     5.7236   -8.9949
BOND        36
            1     7  12 1
            2     9  10 1
            3     9  18 1 #Down
            4     1   2 2
            5     1   3 1
            6     1   4 1
            7     2   5 1
            8     2   6 1
            9     3   7 2
            10    3   8 1
            11    4   9 1
            12    5  10 1
            13    5  11 2
            14    6  12 2
            15    7  13 1
            16    8  14 1
            17   14  15 2
            18   15  16 1
            19   15  17 1
            20   18  19 2
            21   18  20 1
            22   19  21 1
            23   20  22 2
            24   21  23 2
            25   21  24 1
            26   22  25 1
            27   23  26 1
            28   24  27 1
            29   25  28 1
            30   27  29 2
            31   28  30 2
            32   29  31 1
            33   29  32 1
            34   30  33 1
            35   30  34 1
            36   22  23 1
///
ENTRY       C08720                      Compound
NAME        Maritimetin
FORMULA     C15H10O6
MASS        286.0477
REMARK
DBLINKS     CAS: 576-02-3
            PubChem: 10913
            KNApSAcK: C00008029
            3DMET: B02353
            NIKKAJI: J11.540A
ATOM        21
            1   C8y C    -1.3828   -0.5966
            2   C8y C    -1.3793    0.2310
            3   C5x C    -0.5966   -0.8552
            4   C8x C    -2.0931   -1.0103
            5   O2x O    -0.5897    0.4828
            6   C8y C    -2.0931    0.6483
            7   C2y C    -0.1069   -0.1897
            8   O5x O    -0.3448   -1.6448
            9   C8x C    -2.8103   -0.6000
            10  C8y C    -2.8103    0.2310
            11  O1a O    -2.0931    1.4759
            12  C2b C     0.6103   -0.6034
            13  O1a O    -3.5276    0.6483
            14  C8y C     1.3310   -0.1897
            15  C8x C     2.0448   -0.6069
            16  C8x C     1.3276    0.6379
            17  C8y C     2.7586   -0.1897
            18  C8x C     2.0448    1.0517
            19  C8y C     2.7586    0.6379
            20  O1a O     3.4793   -0.6069
            21  O1a O     3.4793    1.0517
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   17  20 1
            20   19  21 1
            21    5   7 1
            22    9  10 1
            23   18  19 1
///
ENTRY       C08721                      Compound
NAME        Polysialic acid acetylated at O-9
FORMULA     (C12H16NO9R)n
REACTION    R07249
ENZYME      2.3.1.136
DBLINKS     PubChem: 10914
            ChEBI: 8324
ATOM        25
            1   C1y C    36.5051  -22.7459
            2   C1y C    36.5051  -24.2500
            3   C1c C    35.1701  -22.0031
            4   O2x O    37.8401  -22.0031
            5   C1y C    37.8401  -25.0051
            6   N1b N    35.1701  -25.0051
            7   C1b C    33.8350  -22.7334
            8   O1a O    35.1573  -20.4926
            9   C1z C    39.1624  -22.7459
            10  C1x C    39.1624  -24.2500
            11  O1a O    37.8401  -26.5030
            12  C1b C    33.8223  -24.2313
            13  Z   *    31.9445  -21.9844
            14  C6a C    39.9161  -21.4414
            15  O1a O    40.6954  -22.7459
            16  O7a O    32.4874  -24.9803
            17  O6a O    39.1433  -20.1370
            18  O6a O    41.4491  -21.4414
            19  Z   *    42.9183  -22.7459
            20  C5a C    35.1701  -26.4051
            21  R   R    33.9576  -27.1051
            22  O5a O    36.3825  -27.1051
            23  C7a C    31.2750  -24.2803
            24  C1a C    30.0625  -24.9803
            25  O6a O    31.2750  -22.8803
BOND        25
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    7  12 1
            12    7  13 1 #Up
            13    9  14 1 #Up
            14    9  15 1
            15   12  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19    9  10 1
            20    6  20 1
            21   20  21 1
            22   20  22 2
            23   16  23 1
            24   23  24 1
            25   23  25 2
BRACKET     1    33.1100  -23.0300   33.1100  -21.5600
            1    41.7900  -21.9800   41.7900  -23.4500
            1  n
  ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  14  15  16  17
            1   18  20  21  22  23  24  25
  REPEAT    1
///
ENTRY       C08722                      Compound
NAME        4,5-Methylenedioxy-6-hydroxyaurone
FORMULA     C16H10O5
MASS        282.0528
REMARK
DBLINKS     CAS: 135383-79-8
            PubChem: 10915
            KNApSAcK: C00002385
            3DMET: B02354
            NIKKAJI: J412.392A
ATOM        21
            1   C8y C    -0.7310   -0.2690
            2   C8y C    -1.4414   -0.6897
            3   C8y C    -0.7276    0.5552
            4   C5x C     0.0552   -0.5310
            5   C8y C    -2.1586   -0.2724
            6   O2x O    -1.6172   -1.5000
            7   O2x O     0.0621    0.8069
            8   C8x C    -1.4414    0.9690
            9   C2y C     0.5414    0.1345
            10  O5x O     0.3034   -1.3207
            11  C8y C    -2.1621    0.5552
            12  O2x O    -2.7759   -0.8241
            13  C1x C    -2.4414   -1.5828
            14  C2b C     1.2586   -0.2793
            15  O1a O    -2.8828    0.9655
            16  C8y C     1.9793    0.1345
            17  C8x C     2.6931   -0.2828
            18  C8x C     1.9759    0.9586
            19  C8x C     3.4103    0.1310
            20  C8x C     2.6931    1.3759
            21  C8x C     3.4103    0.9586
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    9  14 2
            14   11  15 1
            15   14  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21    7   9 1
            22    8  11 2
            23   12  13 1
            24   20  21 1
///
ENTRY       C08723                      Compound
NAME        Monardaein
FORMULA     C42H41O23
MASS        913.2039
REMARK
DBLINKS     CAS: 73545-87-6
            PubChem: 10916
            KNApSAcK: C00006777
            3DMET: B02355
            NIKKAJI: J244.846G
ATOM        65
            1   C8y C    -0.6138    1.0655
            2   C8y C    -0.6138    1.6793
            3   C8y C    -1.1414    0.7690
            4   C8x C    -0.0862    0.7690
            5   O2x O    -0.0862    1.9897 #+
            6   C8x C    -1.1414    1.9897
            7   O2a O    -1.1414    0.1586
            8   C8x C    -1.6655    1.0655
            9   C8y C     0.4448    1.0655
            10  C8y C     0.4448    1.6793
            11  C8y C    -1.6655    1.6793
            12  C1y C    -1.7345   -0.2138
            13  O2a O     0.9897    0.7621
            14  C8y C     0.9724    1.9897
            15  O1a O    -2.1931    1.9897
            16  O2x O    -2.2690    0.0621
            17  C1y C    -1.7103   -0.8172
            18  C1y C     1.6138    0.3862
            19  C8x C     1.5069    1.6793
            20  C8x C     0.9724    2.6000
            21  C1y C    -2.7862   -0.2586
            22  C1y C    -2.2276   -1.1483
            23  O1a O    -1.1724   -1.1103
            24  O2x O     1.6000   -0.2207
            25  C1y C     2.1379    0.6828
            26  C8x C     2.0310    1.9897
            27  C8x C     1.5000    2.9069
            28  C1y C    -2.7655   -0.8586
            29  C1b C    -3.3276    0.0276
            30  O1a O    -2.2069   -1.7414
            31  C1y C     2.1207   -0.5310
            32  C1y C     2.6621    0.3759
            33  O1a O     2.1448    1.2828
            34  C8y C     2.0310    2.6069
            35  O7a O    -3.2862   -1.1828
            36  O7a O    -3.8517   -0.2724
            37  C1y C     2.6552   -0.2345
            38  C1b C     2.1103   -1.1379
            39  O1a O     3.1931    0.6655
            40  O1a O     2.5552    2.9069
            41  C7a C    -3.2690   -1.8000
            42  C7a C    -4.3862    0.0276
            43  O1a O     3.1690   -0.5483
            44  O7a O     2.6138   -1.4414
            45  C1b C    -3.7931   -2.1241
            46  O6a O    -2.7276   -2.0897
            47  C1b C    -4.9103   -0.2724
            48  O6a O    -4.3862    0.6379
            49  C7a C     3.1586   -1.7483
            50  C6a C    -4.3379   -1.8310
            51  C6a C    -5.4379    0.0276
            52  C2b C     3.6897   -1.4414
            53  O6a O     3.1586   -2.3552
            54  O6a O    -4.8586   -2.1552
            55  O6a O    -4.3552   -1.2138
            56  O6a O    -5.4379    0.6379
            57  O6a O    -5.9655   -0.2724
            58  C2b C     4.2069   -1.7483
            59  C8y C     4.7379   -1.4414
            60  C8x C     5.2552   -1.7483
            61  C8x C     4.7345   -0.8345
            62  C8x C     5.7862   -1.4414
            63  C8x C     5.2552   -0.5379
            64  C8y C     5.7862   -0.8345
            65  O1a O     6.3103   -0.5379
BOND        70
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11   12   7 1 #Up
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   18  13 1 #Up
            18   14  19 2
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Down
            23   18  24 1
            24   18  25 1
            25   19  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 1 #Up
            29   22  30 1 #Up
            30   24  31 1
            31   25  32 1
            32   25  33 1 #Down
            33   26  34 2
            34   28  35 1 #Down
            35   29  36 1
            36   31  37 1
            37   31  38 1 #Up
            38   32  39 1 #Up
            39   34  40 1
            40   35  41 1
            41   36  42 1
            42   37  43 1 #Down
            43   38  44 1
            44   41  45 1
            45   41  46 2
            46   42  47 1
            47   42  48 2
            48   44  49 1
            49   45  50 1
            50   47  51 1
            51   49  52 1
            52   49  53 2
            53   50  54 1
            54   50  55 2
            55   51  56 1
            56   51  57 2
            57   52  58 2
            58   58  59 1
            59   59  60 2
            60   59  61 1
            61   60  62 1
            62   61  63 2
            63   62  64 2
            64   64  65 1
            65    8  11 1
            66    9  10 1
            67   22  28 1
            68   27  34 1
            69   32  37 1
            70   63  64 1
///
ENTRY       C08724                      Compound
NAME        Okanin
FORMULA     C15H12O6
MASS        288.0634
REMARK
DBLINKS     CAS: 484-76-4
            PubChem: 10917
            KNApSAcK: C00006969
            3DMET: B02356
            NIKKAJI: J12.560A
ATOM        21
            1   C8y C    -0.9862   -0.6828
            2   C8y C    -1.7035   -1.1000
            3   C5a C    -0.2690   -1.1000
            4   C8x C    -0.9862    0.1448
            5   C8y C    -2.4241   -0.6828
            6   O1a O    -1.7035   -1.9241
            7   C2b C     0.4448   -0.6897
            8   O5a O    -0.2690   -1.9241
            9   C8x C    -1.7035    0.5586
            10  C8y C    -2.4241    0.1448
            11  O1a O    -3.1379   -1.0966
            12  C2b C     0.4483    0.1379
            13  O1a O    -3.1379    0.5586
            14  C8y C     1.1621    0.5483
            15  C8x C     1.8724    0.1345
            16  C8x C     1.1621    1.3724
            17  C8y C     2.5897    0.5448
            18  C8x C     1.8759    1.7828
            19  C8y C     2.5897    1.3690
            20  O1a O     3.3034    0.1310
            21  O1a O     3.3034    1.7828
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 2
            12   10  13 1
            13   12  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   17  20 1
            20   19  21 1
            21    9  10 1
            22   18  19 1
///
ENTRY       C08725                      Compound
NAME        Pelargonin;
            Pelargonidin 3,5-di-beta-D-glucoside
FORMULA     C27H31O15
MASS        595.1663
REMARK
REACTION    R07874 R07876 R07880 R07930
PATHWAY     ko00942  Anthocyanin biosynthesis
ENZYME      2.3.1.153       2.3.1.-         2.4.1.-
DBLINKS     CAS: 17334-58-6
            PubChem: 10918
            KNApSAcK: C00002387
            3DMET: B02357
            NIKKAJI: J243.859C
ATOM        42
            1   C8y C    28.1803  -15.8662
            2   C8y C    28.1861  -14.4657
            3   C8y C    26.9781  -16.5724
            4   C8x C    29.3941  -16.5724
            5   O2x O    29.4057  -13.7830 #+
            6   C8x C    26.9781  -13.7771
            7   O2a O    26.9781  -17.9263
            8   C8x C    25.7644  -15.8722
            9   C8y C    30.6020  -15.8838
            10  C8y C    30.6137  -14.4833
            11  C8y C    25.7644  -14.4657
            12  C1y C    25.6476  -18.7608
            13  O2a O    31.7983  -16.5841
            14  C8y C    31.8100  -13.8004
            15  O1a O    24.5622  -13.7713
            16  O2x O    24.4513  -18.0662
            17  C1y C    25.6476  -20.1496
            18  C1y C    33.1989  -17.4827
            19  C8x C    33.0063  -14.5007
            20  C8x C    31.8159  -12.4115
            21  C1y C    23.2493  -18.7608
            22  C1y C    24.4513  -20.8497
            23  O1a O    26.8556  -20.8497
            24  O2x O    33.1872  -18.8657
            25  C1y C    34.4069  -16.7999
            26  C8x C    34.2143  -13.8121
            27  C8x C    33.0180  -11.7172
            28  C1y C    23.2493  -20.1496
            29  C1b C    22.0471  -18.0662
            30  O1a O    24.4513  -22.2386
            31  C1y C    34.3893  -19.5719
            32  C1y C    35.6032  -17.4944
            33  O1a O    34.4126  -15.4112
            34  C8y C    34.2200  -12.4232
            35  O1a O    22.0471  -20.8497
            36  O1a O    20.8450  -18.7608
            37  C1y C    35.6615  -18.8890
            38  C1b C    34.3776  -20.9665
            39  O1a O    36.8111  -16.8175
            40  O1a O    35.4280  -11.7346
            41  O1a O    36.7935  -19.5952
            42  O1a O    33.1696  -21.6494
BOND        46
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11   12   7 1 #Up
            12    9  13 1
            13   10  14 1
            14   11  15 1
            15   12  16 1
            16   12  17 1
            17   18  13 1 #Up
            18   14  19 2
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Down
            23   18  24 1
            24   18  25 1
            25   19  26 1
            26   20  27 2
            27   21  28 1
            28   21  29 1 #Up
            29   22  30 1 #Up
            30   24  31 1
            31   25  32 1
            32   25  33 1 #Down
            33   26  34 2
            34   28  35 1 #Down
            35   29  36 1
            36   31  37 1
            37   31  38 1 #Up
            38   32  39 1 #Up
            39   34  40 1
            40   37  41 1 #Down
            41   38  42 1
            42    8  11 1
            43    9  10 1
            44   22  28 1
            45   27  34 1
            46   32  37 1
///
ENTRY       C08726                      Compound
NAME        Peonidin;
            3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium
            chloride
FORMULA     C16H13O6
MASS        301.0712
REMARK
DBLINKS     CAS: 134-01-0
            PubChem: 10919
            3DMET: B02358
            NIKKAJI: J244.796G
ATOM        22
            1   C8y C     0.0655    0.0000
            2   C8y C     0.7862    0.4138
            3   O2x O    -0.6517    0.4172 #+
            4   C8y C     0.0621   -0.8310
            5   C8x C     1.5000   -0.0069
            6   C8x C     0.7862    1.2414
            7   C8y C    -1.3724    0.0069
            8   C8x C    -0.6586   -1.2379
            9   O1a O     0.7724   -1.2448
            10  C8y C     2.2207    0.4069
            11  C8x C     1.5069    1.6552
            12  C8y C    -1.3759   -0.8241
            13  C8x C    -2.0897    0.4207
            14  C8y C     2.2241    1.2379
            15  O2a O     2.9345   -0.0069
            16  C8y C    -2.0897   -1.2379
            17  C8y C    -2.8034    0.0069
            18  O1a O     2.9379    1.6483
            19  C1a C     3.6517    0.4034
            20  C8x C    -2.8034   -0.8241
            21  O1a O    -2.0862   -2.0621
            22  O1a O    -3.5207    0.4172
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    7  12 2
            12    7  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   13  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 2
            20   16  21 1
            21   17  22 1
            22    8  12 1
            23   11  14 1
            24   17  20 1
///
ENTRY       C08727                      Compound
NAME        Petunidin;
            Petunidin chloride
FORMULA     C16H13O7
MASS        317.0661
REMARK
DBLINKS     CAS: 1429-30-7
            PubChem: 10920
            3DMET: B02359
            NIKKAJI: J300.686G
ATOM        23
            1   C8y C     0.7207    0.3034
            2   C8y C     0.0000   -0.1034
            3   C8x C     1.4345   -0.1138
            4   C8x C     0.7207    1.1310
            5   O2x O    -0.7172    0.3103 #+
            6   C8y C    -0.0034   -0.9345
            7   C8y C     2.1552    0.2966
            8   C8y C     1.4414    1.5448
            9   C8y C    -1.4379   -0.1000
            10  C8x C    -0.7241   -1.3483
            11  O1a O     0.7138   -1.3552
            12  C8y C     2.1586    1.1241
            13  O2a O     2.8690   -0.1207
            14  O1a O     1.4448    2.3759
            15  C8y C    -1.4414   -0.9276
            16  C8x C    -2.1552    0.3138
            17  O1a O     2.8759    1.5379
            18  C1a C     3.5862    0.2897
            19  C8y C    -2.1552   -1.3448
            20  C8y C    -2.8690   -0.1000
            21  C8x C    -2.8690   -0.9276
            22  O1a O    -2.1517   -2.1724
            23  O1a O    -3.5897    0.3138
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   12  17 1
            17   13  18 1
            18   15  19 1
            19   16  20 2
            20   19  21 2
            21   19  22 1
            22   20  23 1
            23    8  12 1
            24   10  15 1
            25   20  21 1
///
ENTRY       C08728                      Compound
NAME        Riccionidin A
FORMULA     C15H9O6
MASS        285.0399
REMARK
DBLINKS     CAS: 155518-34-6
            PubChem: 10921
            KNApSAcK: C00002388
            3DMET: B02360
ATOM        21
            1   C8y C     0.3345    0.0862
            2   C8y C     1.1276    0.3379
            3   C8y C     0.3310   -0.7414
            4   O2x O    -0.3759    0.5034 #+
            5   C8y C     1.6069   -0.3345
            6   C8y C     1.4690    1.0931
            7   O2x O     1.1172   -1.0035
            8   C8x C    -0.3828   -1.1483
            9   C8y C    -1.0931    0.0931
            10  C8x C     2.4310   -0.2552
            11  C8x C     2.2931    1.1724
            12  O1a O     0.9897    1.7621
            13  C8y C    -1.0966   -0.7310
            14  C8x C    -1.8035    0.5069
            15  C8y C     2.7759    0.5000
            16  C8x C    -1.8035   -1.1448
            17  C8y C    -2.5207    0.0931
            18  O1a O     3.5966    0.5793
            19  C8y C    -2.5207   -0.7310
            20  O1a O    -3.2345    0.5069
            21  O1a O    -3.2345   -1.1448
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14   10  15 2
            15   13  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   19  21 1
            21    5   7 1
            22    9  13 2
            23   11  15 1
            24   17  19 1
///
ENTRY       C08729                      Compound
NAME        Rosinidin
FORMULA     C17H15O6
MASS        315.0869
REMARK
DBLINKS     CAS: 4092-64-2
            PubChem: 10922
            KNApSAcK: C00006615
            3DMET: B02361
            NIKKAJI: J2.682.786H
ATOM        23
            1   C8y C    -1.1862    0.0069
            2   C8y C    -1.1897   -0.8241
            3   O2x O    -0.4655    0.4207 #+
            4   C8x C    -1.9000    0.4241
            5   C8x C    -0.4724   -1.2379
            6   C8y C    -1.9000   -1.2345
            7   C8y C     0.2483    0.0000
            8   C8y C    -2.6207    0.0069
            9   C8y C     0.2448   -0.8276
            10  C8x C    -2.6207   -0.8241
            11  O1a O    -1.9000   -2.0655
            12  C8y C     0.9690    0.4138
            13  O2a O    -3.3414    0.4241
            14  O1a O     0.9621   -1.2448
            15  C8x C     1.6828   -0.0069
            16  C8x C     0.9690    1.2414
            17  C1a C    -4.0586    0.0069
            18  C8y C     2.4035    0.4069
            19  C8x C     1.6897    1.6517
            20  C8y C     2.4069    1.2345
            21  O2a O     3.1207   -0.0138
            22  O1a O     3.1276    1.6448
            23  C1a C     3.8414    0.4000
BOND        25
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    9  14 1
            14   12  15 2
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    7   9 1
            24    8  10 1
            25   19  20 1
///
ENTRY       C08730                      Compound
NAME        Sulphuretin;
            Sulfuretin
FORMULA     C15H10O5
MASS        270.0528
REMARK
DBLINKS     CAS: 120-05-8
            PubChem: 10923
            ChEBI: 9355
            KNApSAcK: C00008026
            3DMET: B02362
            NIKKAJI: J248.702K
ATOM        20
            1   C8y C    -1.4828    0.3069
            2   C8y C    -1.4862   -0.5207
            3   O2x O    -0.6931    0.5552
            4   C8x C    -2.2000    0.7172
            5   C5x C    -0.7034   -0.7828
            6   C8x C    -2.2000   -0.9414
            7   C2y C    -0.2103   -0.1172
            8   C8y C    -2.9138    0.3069
            9   O5x O    -0.4483   -1.5759
            10  C8x C    -2.9138   -0.5241
            11  C2b C     0.5069   -0.5310
            12  O1a O    -3.6345    0.7172
            13  C8y C     1.2276   -0.1172
            14  C8x C     1.9414   -0.5310
            15  C8x C     1.2207    0.7138
            16  C8y C     2.6552   -0.1172
            17  C8x C     1.9414    1.1276
            18  C8y C     2.6552    0.7138
            19  O1a O     3.3724   -0.5310
            20  O1a O     3.3724    1.1276
BOND        22
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 2
            11    8  12 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   16  19 1
            19   18  20 1
            20    5   7 1
            21    8  10 1
            22   17  18 1
///
ENTRY       C08731                      Compound
NAME        Xenognosin A
FORMULA     C16H16O3
MASS        256.1099
DBLINKS     CAS: 76907-79-4
            PubChem: 10924
            KNApSAcK: C00002390
            3DMET: B02363
            NIKKAJI: J2.766.817H
ATOM        19
            1   C8y C    -0.8655   -0.7207
            2   C8y C    -1.5828   -1.1345
            3   C8x C    -0.8655    0.1069
            4   C1b C    -0.1483   -1.1345
            5   C8x C    -2.3034   -0.7207
            6   O2a O    -1.5828   -1.9621
            7   C8x C    -1.5828    0.5241
            8   C2b C     0.5655   -0.7207
            9   C8y C    -2.3034    0.1069
            10  C1a C    -2.3000   -2.3793
            11  C2b C     0.5655    0.1103
            12  O1a O    -3.0207    0.5241
            13  C8y C     1.2828    0.5276
            14  C8x C     2.0000    0.1069
            15  C8x C     1.2793    1.3517
            16  C8x C     2.7172    0.5241
            17  C8x C     1.9966    1.7655
            18  C8y C     2.7172    1.3552
            19  O1a O     3.4345    1.7655
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 2
            11    9  12 1
            12   11  13 1
            13   13  14 2
            14   13  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18   18  19 1
            19    7   9 1
            20   17  18 1
///
ENTRY       C08732                      Compound
NAME        Albafuran A
FORMULA     C24H26O4
MASS        378.1831
REMARK
DBLINKS     CAS: 84323-14-8
            PubChem: 10925
            KNApSAcK: C00002391
            3DMET: B02364
            NIKKAJI: J2.695.817B
ATOM        28
            1   C8y C     1.3828    1.0069
            2   C8y C     0.5517    1.0035
            3   C8y C     1.7966    0.2862
            4   C8x C     1.7931    1.7207
            5   C8x C     0.0690    1.6759
            6   O2x O     0.0724    0.3310
            7   C8y C     2.6241    0.2862
            8   C1b C     1.3793   -0.4310
            9   C8y C     2.6241    1.7241
            10  C8y C    -0.7172    1.4172
            11  C8y C    -0.7138    0.5931
            12  C8x C     3.0414    1.0035
            13  O1a O     3.0379   -0.4310
            14  C2b C     0.5517   -0.4345
            15  O1a O     3.0379    2.4448
            16  C8x C    -1.4345    1.8310
            17  C8x C    -1.4276    0.1759
            18  C2c C     0.1414   -1.1448
            19  C8x C    -2.1517    1.4138
            20  C8y C    -2.1483    0.5828
            21  C1b C    -0.6897   -1.1483
            22  C1a C     0.5517   -1.8655
            23  O1a O    -2.8621    0.1655
            24  C1b C    -1.1035   -1.8655
            25  C2b C    -1.9345   -1.8655
            26  C2c C    -2.3517   -2.5828
            27  C1a C    -3.1793   -2.5862
            28  C1a C    -1.9345   -3.3000
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   14  18 2
            18   16  19 2
            19   17  20 2
            20   18  21 1
            21   18  22 1
            22   20  23 1
            23   21  24 1
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   26  28 1
            28    9  12 2
            29   10  11 2
            30   19  20 1
///
ENTRY       C08733                      Compound
NAME        Ammeline;
            2-Hydroxy-4,6-diamino-1,3,5-triazine
FORMULA     C3H5N5O
MASS        127.0494
REACTION    R06968 R06969
PATHWAY     ko00791  Atrazine degradation
ENZYME      3.5.99.-
DBLINKS     CAS: 645-92-1
            PubChem: 10926
            ChEBI: 28646
            NIKKAJI: J9.460I
ATOM        9
            1   C8y C    27.6278  -18.3427
            2   N5x N    28.8400  -19.0395
            3   N5x N    27.6278  -16.9373
            4   N1a N    26.4156  -19.0395
            5   C8y C    30.0522  -18.3427
            6   C8y C    28.8400  -16.2405
            7   N5x N    30.0522  -16.9373
            8   N1a N    31.2644  -19.0395
            9   O1a O    28.8458  -14.8407
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6   7 2
///
ENTRY       C08734                      Compound
NAME        Ammelide;
            2,4-Dihydroxy-6-amino-1,3,5-triazine
FORMULA     C3H4N4O2
MASS        128.0334
REACTION    R06966 R06967 R06969
PATHWAY     ko00791  Atrazine degradation
ENZYME      3.5.99.3        3.5.99.4        3.5.99.-
DBLINKS     CAS: 645-93-2
            PubChem: 10927
            ChEBI: 28134
            NIKKAJI: J9.461G
ATOM        9
            1   C8y C    30.0508  -18.3443
            2   N5x N    28.8400  -19.0372
            3   N5x N    30.0508  -16.9414
            4   N1a N    31.2675  -19.0372
            5   C8y C    27.6233  -18.3443
            6   C8y C    28.8400  -16.2371
            7   N5x N    27.6233  -16.9414
            8   O1a O    26.4125  -19.0372
            9   O1a O    28.8457  -14.8399
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     5   8 1
            8     6   9 1
            9     6   7 1
///
ENTRY       C08735                      Compound
NAME        2-Chloro-4-hydroxy-6-amino-1,3,5-triazine
FORMULA     C3H3ClN4O
MASS        145.9995
REACTION    R05569 R06966
PATHWAY     ko00791  Atrazine degradation
ENZYME      3.5.99.3
DBLINKS     CAS: 38862-29-2
            PubChem: 10928
            ChEBI: 27797
            3DMET: B01112
            NIKKAJI: J1.614.296D
ATOM        9
            1   C8y C    30.0522  -18.3427
            2   N5x N    28.8400  -19.0395
            3   N5x N    30.0522  -16.9373
            4   N1a N    31.2644  -19.0395
            5   C8y C    27.6278  -18.3427
            6   C8y C    28.8400  -16.2405
            7   N5x N    27.6278  -16.9373
            8   O1a O    26.4156  -19.0395
            9   X   Cl   28.8458  -14.8407
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     5   8 1
            8     6   9 1
            9     6   7 1
///
ENTRY       C08736                      Compound
NAME        2-Chloro-4,6-dihydroxy-1,3,5-triazine
FORMULA     C3H2ClN3O2
MASS        146.9836
DBLINKS     CAS: 69125-10-6
            PubChem: 10929
            ChEBI: 1040
            NIKKAJI: J313.838K
ATOM        9
            1   C8y C    -0.7138   -0.4138
            2   N5x N     0.0000   -0.8241
            3   N5x N    -0.7138    0.4138
            4   O1a O    -1.4276   -0.8241
            5   C8y C     0.7138   -0.4138
            6   C8y C     0.0000    0.8241
            7   N5x N     0.7138    0.4138
            8   O1a O     1.4276   -0.8241
            9   X   Cl    0.0034    1.6483
BOND        9
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6   7 2
///
ENTRY       C08737                      Compound
NAME        Melamine;
            2,4,6-Triamino-1,3,5-triazine
FORMULA     C3H6N6
MASS        126.0654
REACTION    R06968
PATHWAY     ko00791  Atrazine degradation
DBLINKS     CAS: 108-78-1
            PubChem: 10930
            ChEBI: 27915
            PDB-CCD: AX2
            NIKKAJI: J2.428G
ATOM        9
            1   C8y C    27.6278  -18.3427
            2   N5x N    27.6278  -16.9373
            3   N5x N    28.8400  -19.0395
            4   N1a N    26.4156  -19.0395
            5   C8y C    28.8400  -16.2405
            6   C8y C    30.0522  -18.3427
            7   N5x N    30.0522  -16.9373
            8   N1a N    28.8458  -14.8407
            9   N1a N    31.2644  -19.0395
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 2
            7     5   8 1
            8     6   9 1
            9     6   7 1
///
ENTRY       C08738                      Compound
NAME        Albanol A;
            Mulberrofuran G
FORMULA     C34H26O8
MASS        562.1628
DBLINKS     CAS: 87085-00-5
            PubChem: 10931
            KNApSAcK: C00002392
            3DMET: B02365
            NIKKAJI: J2.334.163H
ATOM        42
            1   C1y C    34.2463  -26.4592
            2   C1z C    34.2463  -25.0659
            3   C1y C    33.0512  -27.1587
            4   C1y C    35.4531  -27.1471
            5   C8y C    34.3045  -23.6027
            6   O2x O    33.0336  -24.3780
            7   O2x O    35.4531  -24.3721
            8   C8y C    31.8386  -26.4708
            9   C2x C    33.0570  -28.5462
            10  C8y C    36.6598  -26.4534
            11  C1x C    35.4531  -28.5345
            12  C8y C    35.5171  -22.9031
            13  C8x C    33.0862  -22.9031
            14  C8y C    31.8328  -25.0776
            15  C8y C    36.6598  -25.0659
            16  C8y C    30.6435  -27.1937
            17  C2y C    34.2580  -29.2282
            18  C8x C    37.8547  -27.1471
            19  C8x C    35.5171  -21.5040
            20  O1a O    36.7296  -23.6027
            21  C8x C    33.0862  -21.5040
            22  C8x C    30.6085  -24.3897
            23  C8x C    37.8607  -24.3780
            24  C8x C    29.4251  -26.5058
            25  O1a O    30.6611  -28.5929
            26  C1a C    34.2637  -30.6273
            27  C8x C    39.0557  -26.4534
            28  C8y C    34.3045  -20.7985
            29  C8y C    29.4076  -25.1009
            30  C8y C    39.0615  -25.0717
            31  O1a O    34.3045  -19.3994
            32  C8y C    28.1835  -24.4130
            33  O1a O    40.2682  -24.3721
            34  O2x O    27.3498  -25.5439
            35  C8x C    27.3613  -23.2703
            36  C8y C    26.0148  -25.1067
            37  C8y C    26.0205  -23.7018
            38  C8x C    24.8139  -25.8062
            39  C8x C    24.8139  -23.0022
            40  C8y C    23.5955  -25.1009
            41  C8x C    23.5955  -23.7018
            42  O1a O    22.3888  -25.8062
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 2
            12    5  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 1
            16    9  17 2
            17   10  18 1
            18   12  19 1
            19   12  20 1
            20   13  21 2
            21   14  22 1
            22   15  23 1
            23   16  24 2
            24   16  25 1
            25   17  26 1
            26   18  27 2
            27   19  28 2
            28   22  29 2
            29   23  30 2
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   32  34 1
            34   32  35 2
            35   34  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   38  40 2
            40   39  41 2
            41   40  42 1
            42    8  14 2
            43   10  15 2
            44   11  17 1
            45   21  28 1
            46   24  29 1
            47   27  30 1
            48   36  37 2
            49   40  41 1
///
ENTRY       C08739                      Compound
NAME        alpha-Cotonefuran
FORMULA     C15H14O6
MASS        290.079
DBLINKS     CAS: 93973-22-9
            PubChem: 10932
            KNApSAcK: C00002393
            3DMET: B02366
            NIKKAJI: J638.850G
ATOM        21
            1   C8y C     0.3828    0.8345
            2   C8y C     0.3828    0.0448
            3   C8y C    -0.9828    0.8414
            4   C8x C     1.0759    1.2310
            5   C8y C     1.0690   -0.3552
            6   O2x O    -0.2966   -0.3552
            7   C8y C    -0.9828    0.0483
            8   C8x C    -1.6655    1.2345
            9   C8y C     1.7586    0.8310
            10  C8y C     1.7552    0.0379
            11  O2a O     1.0690   -1.1793
            12  C8y C    -1.6655   -0.3517
            13  C8x C    -2.3517    0.8414
            14  O1a O     2.4759    1.2414
            15  O2a O     2.4690   -0.3759
            16  C1a C     1.7793   -1.5931
            17  C8y C    -2.3517    0.0483
            18  O2a O    -1.6621   -1.1414
            19  C1a C     3.1862    0.0345
            20  O1a O    -3.0655   -0.3621
            21  C1a C    -2.3759   -1.5586
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   12  17 2
            17   12  18 1
            18   15  19 1
            19   17  20 1
            20   18  21 1
            21    6   7 1
            22    9  10 1
            23   13  17 1
///
ENTRY       C08740                      Compound
NAME        beta-Cotonefuran
FORMULA     C16H16O6
MASS        304.0947
DBLINKS     CAS: 161748-46-5
            PubChem: 10933
            KNApSAcK: C00002394
            3DMET: B02367
            NIKKAJI: J638.388B
ATOM        22
            1   C8y C     0.2379    0.8034
            2   C8y C     0.2345    0.0103
            3   C8y C    -1.1276    0.8069
            4   C8x C     0.9276    1.1966
            5   C8y C     0.9241   -0.3897
            6   O2x O    -0.4448   -0.3897
            7   C8y C    -1.1310    0.0138
            8   C8x C    -1.8207    1.1966
            9   C8y C     1.6138    0.7966
            10  C8y C     1.6103    0.0069
            11  O2a O     0.9207   -1.2172
            12  C8y C    -1.8069   -0.3897
            13  C8x C    -2.5035    0.7931
            14  O2a O     2.3276    1.2069
            15  O2a O     2.3241   -0.4069
            16  C1a C     1.6345   -1.6310
            17  C8y C    -2.4931    0.0000
            18  O2a O    -1.7966   -1.1828
            19  C1a C     3.0414    0.7931
            20  C1a C     3.0379    0.0034
            21  O1a O    -3.2034   -0.4172
            22  C1a C    -2.5069   -1.6035
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   12  17 2
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22    6   7 1
            23    9  10 1
            24   13  17 1
///
ENTRY       C08741                      Compound
NAME        Dehydrotremetone
FORMULA     C13H12O2
MASS        200.0837
DBLINKS     CAS: 3015-20-1
            PubChem: 10934
            KNApSAcK: C00002395
            3DMET: B02368
            NIKKAJI: J80.616A
ATOM        15
            1   C8y C     0.0966    0.2241
            2   C8y C     0.0931   -0.6034
            3   C8x C     0.8862    0.4759
            4   C8x C    -0.6138    0.6345
            5   O2x O     0.8793   -0.8621
            6   C8x C    -0.6138   -1.0138
            7   C8y C     1.3690   -0.1966
            8   C8y C    -1.3310    0.2241
            9   C8x C    -1.3310   -0.6034
            10  C2c C     2.1931   -0.2000
            11  C5a C    -2.0448    0.6345
            12  C1a C     2.6034   -0.9138
            13  C2a C     2.6103    0.5138
            14  C1a C    -2.0448    1.4621
            15  O5a O    -2.7586    0.2241
BOND        16
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     6   9 2
            9     7  10 1
            10    8  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   11  15 2
            15    5   7 1
            16    8   9 1
///
ENTRY       C08742                      Compound
NAME        2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran
FORMULA     C15H14O6
MASS        290.079
DBLINKS     CAS: 167278-42-4
            PubChem: 10935
            ChEBI: 961
            KNApSAcK: C00002396
            3DMET: B02369
            NIKKAJI: J672.711E
ATOM        21
            1   C8y C    30.0196  -15.2293
            2   C8y C    30.0138  -16.6546
            3   C8y C    27.6771  -15.2934
            4   C8x C    31.1938  -14.6274
            5   C8y C    31.1880  -17.3323
            6   O2x O    28.8513  -17.3380
            7   C8y C    27.6712  -16.6487
            8   C8x C    26.5146  -14.5866
            9   C8y C    32.3680  -15.3110
            10  C8y C    32.3622  -16.6604
            11  O2a O    31.2521  -18.6876
            12  C8x C    26.4619  -17.2972
            13  C8y C    25.3287  -15.2409
            14  O1a O    33.5422  -14.6334
            15  O2a O    33.5364  -17.3440
            16  C1a C    32.3563  -19.3769
            17  C8y C    25.3694  -16.6019
            18  O1a O    24.1662  -14.5398
            19  C1a C    34.7106  -16.6663
            20  O2a O    24.1135  -17.2621
            21  C1a C    22.9510  -16.5611
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   12  17 2
            17   13  18 1
            18   15  19 1
            19   17  20 1
            20   20  21 1
            21    6   7 1
            22    9  10 1
            23   13  17 1
///
ENTRY       C08743                      Compound
NAME        Eriobofuran
FORMULA     C14H12O4
MASS        244.0736
DBLINKS     CAS: 97218-06-9
            PubChem: 10936
            KNApSAcK: C00002397
            3DMET: B02370
            NIKKAJI: J346.812G
ATOM        18
            1   C8y C    -0.0034    0.6241
            2   C8y C    -0.0069   -0.1690
            3   C8y C    -1.3724    0.6241
            4   C8x C     0.6828    1.0172
            5   C8y C     0.6759   -0.5690
            6   O2x O    -0.6862   -0.5690
            7   C8y C    -1.3759   -0.1655
            8   C8x C    -2.0586    1.0276
            9   C8y C     1.3690    0.6207
            10  C8y C     1.3655   -0.1759
            11  O2a O     0.6724   -1.3931
            12  C8x C    -2.0621   -0.5586
            13  C8x C    -2.7448    0.6310
            14  O2a O     2.0586    1.0103
            15  O1a O     2.0793   -0.5931
            16  C1a C     1.3862   -1.8069
            17  C8x C    -2.7448   -0.1621
            18  C1a C     2.7690    0.5966
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   12  17 2
            17   14  18 1
            18    6   7 1
            19    9  10 1
            20   13  17 1
///
ENTRY       C08744                      Compound
NAME        6-Hydroxytremetone
FORMULA     C13H14O3
MASS        218.0943
DBLINKS     CAS: 6906-88-3
            PubChem: 10937
            KNApSAcK: C00002399
            3DMET: B02371
            NIKKAJI: J167.366A
ATOM        16
            1   C8y C     0.2241   -0.5414
            2   C8y C     0.2276    0.2862
            3   O2x O     1.0069   -0.8000
            4   C8x C    -0.4862   -0.9517
            5   C8x C    -0.4862    0.7000
            6   C1x C     1.0138    0.5379
            7   C1y C     1.4966   -0.1310
            8   C8y C    -1.2034   -0.5379
            9   C8y C    -1.2034    0.2862
            10  C2c C     2.3207   -0.1345
            11  O1a O    -1.9172   -0.9517
            12  C5a C    -1.9172    0.7000
            13  C1a C     2.7310   -0.8517
            14  C2a C     2.7379    0.5793
            15  C1a C    -1.9172    1.5241
            16  O5a O    -2.6310    0.2862
BOND        17
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   12  16 2
            16    6   7 1
            17    8   9 1
///
ENTRY       C08745                      Compound
NAME        Lithospermic acid
FORMULA     C27H22O12
MASS        538.1111
DBLINKS     CAS: 28831-65-4
            PubChem: 10938
            KNApSAcK: C00002400
            3DMET: B05287
            NIKKAJI: J631.055I
ATOM        39
            1   C8y C     0.9207   -0.7931
            2   C1y C     1.7103   -0.5414
            3   C8y C     0.9172   -1.6241
            4   C8y C     0.2034   -0.3793
            5   C1y C     2.2000   -1.2172
            6   C6a C     1.9690    0.2483
            7   O2x O     1.7069   -1.8862
            8   C8y C     0.2034   -2.0379
            9   C8x C    -0.5172   -0.7931
            10  C2b C     0.2034    0.4483
            11  C8y C     3.0276   -1.2207
            12  O6a O     2.7828    0.4138
            13  O6a O     1.4207    0.8655
            14  C8x C    -0.5172   -1.6207
            15  O1a O     0.2034   -2.8690
            16  C2b C    -0.5138    0.8655
            17  C8x C     3.4414   -0.5034
            18  C8x C     3.4345   -1.9414
            19  C7a C    -0.5138    1.6965
            20  C8y C     4.2690   -0.5069
            21  C8x C     4.2621   -1.9448
            22  O7a O    -1.2276    2.1103
            23  O6a O     0.2069    2.1069
            24  C8y C     4.6828   -1.2276
            25  O1a O     4.6897    0.2103
            26  C1c C    -1.9448    1.6965
            27  O1a O     5.5103   -1.2310
            28  C1b C    -2.6621    2.1103
            29  C6a C    -1.9483    0.8690
            30  C8y C    -3.3828    1.7000
            31  O6a O    -1.2276    0.4517
            32  O6a O    -2.6655    0.4517
            33  C8x C    -3.3793    0.8690
            34  C8x C    -4.0966    2.1103
            35  C8y C    -4.1000    0.4517
            36  C8x C    -4.8172    1.7000
            37  C8y C    -4.8172    0.8690
            38  O1a O    -4.1000   -0.3759
            39  O1a O    -5.5379    0.4552
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Either
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1 #Either
            11    6  12 1
            12    6  13 2
            13    8  14 2
            14    8  15 1
            15   10  16 2
            16   11  17 1
            17   11  18 2
            18   16  19 1
            19   17  20 2
            20   18  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   20  25 1
            25   22  26 1
            26   24  27 1
            27   26  28 1
            28   26  29 1 #Up
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1
            33   30  34 2
            34   33  35 2
            35   34  36 1
            36   35  37 1
            37   35  38 1
            38   37  39 1
            39    5   7 1
            40    9  14 1
            41   21  24 2
            42   36  37 2
///
ENTRY       C08746                      Compound
NAME        Ailanthinone
FORMULA     C25H34O9
MASS        478.2203
REMARK
DBLINKS     CAS: 53683-73-1
            PubChem: 10939
            KNApSAcK: C00003696
            3DMET: B05288
            NIKKAJI: J20.603B
ATOM        34
            1   C1z C    -0.2379   -0.1931
            2   C1y C    -0.9586    0.2345
            3   C1y C     0.4966    0.2207
            4   C1y C    -0.2414   -1.0310
            5   C1x C     0.0207    0.3759
            6   C1z C    -1.6931   -0.1828
            7   C1z C    -0.9517    1.0724
            8   C1y C     1.2207   -0.2034
            9   C1y C     0.5034    1.0621
            10  C1x C    -0.9655   -1.4552
            11  O7x O     0.4828   -1.4586
            12  O2x O    -0.3034    1.0207
            13  C1y C    -1.6965   -1.0241
            14  C1y C    -2.4172    0.2379
            15  C1a C    -1.7000    0.6586
            16  C1y C    -0.2241    1.4862
            17  O1a O    -1.6862    1.4966
            18  C7x C     1.2552   -1.0448
            19  O7a O     1.9552    0.2103
            20  C1a C     1.2310    1.4759
            21  C2y C    -2.4172   -1.4517
            22  C5x C    -3.1483   -0.1828
            23  O1a O    -2.4241    1.0793
            24  O1a O    -0.2276    2.3310
            25  O6a O     1.9414   -1.4724
            26  C7a C     2.6793   -0.2138
            27  C2x C    -3.1483   -1.0241
            28  C1a C    -2.4138   -2.2931
            29  O5x O    -3.8759    0.2379
            30  C1c C     3.4103    0.2069
            31  O6a O     2.6793   -1.0552
            32  C1b C     4.1345   -0.2172
            33  C1a C     3.8276    0.9379
            34  C1a C     4.8621    0.2000
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Up
            15    7  16 1
            16    7  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Down
            20   13  21 1
            21   14  22 1
            22   14  23 1 #Up
            23   16  24 1 #Down
            24   18  25 2
            25   19  26 1
            26   21  27 2
            27   21  28 1
            28   22  29 2
            29   26  30 1
            30   26  31 2
            31   30  32 1
            32   30  33 1
            33   32  34 1
            34    7  12 1 #Up
            35    9  16 1
            36   10  13 1
            37   11  18 1
            38   22  27 1
///
ENTRY       C08747                      Compound
NAME        Ailanthone
FORMULA     C20H24O7
MASS        376.1522
REMARK
DBLINKS     CAS: 981-15-7
            PubChem: 10940
            KNApSAcK: C00003697
            3DMET: B02372
            NIKKAJI: J21.167B
ATOM        27
            1   C1z C     0.6483   -0.1966
            2   C1y C    -0.0897    0.2310
            3   C1y C     0.6448   -1.0448
            4   C1y C     1.3897    0.2207
            5   C1x C     0.8517    0.4552
            6   C1z C    -0.8172   -0.1897
            7   C1z C    -0.0724    1.0862
            8   C1x C    -0.0862   -1.4690
            9   O7x O     1.3793   -1.4724
            10  C2y C     1.3966    1.0724
            11  C1x C     2.1241   -0.2069
            12  O2x O     0.4621    1.0138
            13  C1y C    -0.8207   -1.0379
            14  C1y C    -1.5552    0.2345
            15  C1a C    -0.8241    0.6655
            16  C1y C     0.6690    1.5035
            17  O1a O    -0.8103    1.5103
            18  C7x C     2.1172   -1.0552
            19  C2a C     2.1379    1.4931
            20  C2y C    -1.5552   -1.4655
            21  C5x C    -2.2897   -0.1897
            22  O1a O    -1.5517    1.0897
            23  O1a O     0.6759    2.3517
            24  O6a O     2.8483   -1.4862
            25  C2x C    -2.2897   -1.0379
            26  C1a C    -1.5517   -2.3138
            27  O5x O    -3.0276    0.2414
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Up
            15    7  16 1
            16    7  17 1
            17    9  18 1
            18   10  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 1 #Up
            22   16  23 1 #Down
            23   18  24 2
            24   20  25 2
            25   20  26 1
            26   21  27 2
            27    7  12 1 #Up
            28    8  13 1
            29   10  16 1
            30   11  18 1
            31   21  25 1
///
ENTRY       C08748                      Compound
NAME        Azadirachtin A;
            Azadirachtin
FORMULA     C35H44O16
MASS        720.2629
REMARK
COMMENT     limonoid(tetranortriterpenoids)
REACTION    R08377
PATHWAY     map01062  Biosynthesis of terpenoids and steroids
DBLINKS     CAS: 11141-17-6
            PubChem: 10941
            ChEBI: 2942
            LIPIDMAPS: LMPR0106100001
            KNApSAcK: C00003698
            3DMET: B02373
            NIKKAJI: J649.024G
ATOM        51
            1   C1z C     2.3690    0.0897
            2   C1z C     0.6034   -0.3310
            3   C1z C     2.3655    0.8724
            4   C1y C     2.9966   -0.4034
            5   O2x O     1.6931    0.4759
            6   C1y C    -0.0966    0.0759
            7   C1y C     0.6000   -1.1276
            8   C1a C     1.3000   -0.7345
            9   C1y C     2.9897    1.3724
            10  C1a C     2.3621    1.6621
            11  C1x C     3.4172    0.4621
            12  O2x O     3.7690   -0.2172
            13  C1z C    -0.7931   -0.3241
            14  C1z C    -0.1034    0.8759
            15  C1y C    -0.1000   -1.5241
            16  O1a O     1.3000   -1.5379
            17  C1z C     3.7655    1.2034
            18  C1y C     4.1000    0.4966
            19  C1y C    -0.7931   -1.1276
            20  C1y C    -1.4793    0.0793
            21  C1x C    -1.0448    0.4793
            22  O2x O    -0.8069    1.2724
            23  C7a C     0.5862    1.2793
            24  O1a O     0.5931    0.4724
            25  O2x O    -0.3207   -2.3103
            26  C2x C     4.3310    1.7414
            27  O1a O     3.3897    1.9655
            28  O2x O     4.8759    0.6034
            29  C1z C    -1.4828   -1.5241
            30  C1x C    -2.1793   -0.3241
            31  O7a O    -1.4897    0.8759
            32  O7a O     0.5793    2.1000
            33  O6a O     1.2931    0.8759
            34  C1x C    -1.2759   -2.3103
            35  C2x C     5.0207    1.3724
            36  C1y C    -2.1793   -1.1276
            37  C7a C    -1.8931   -2.2207
            38  C7a C    -2.1828    1.2759
            39  C1a C     1.2793    2.5138
            40  O7a O    -2.8724   -1.5241
            41  O7a O    -2.7034   -2.2138
            42  O6a O    -1.4966   -2.9241
            43  C2c C    -2.8724    0.8759
            44  O6a O    -2.1828    2.0793
            45  C7a C    -3.5690   -1.1207
            46  C1a C    -3.1138   -2.9069
            47  C2b C    -3.5690    1.2759
            48  C1a C    -2.8793    0.0793
            49  C1a C    -4.2621   -1.5172
            50  O6a O    -3.5690   -0.3207
            51  C1a C    -4.2621    0.8759
BOND        58
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1 #Up
            11    4  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Down
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   14  23 1 #Down
            23   14  24 1 #Up
            24   15  25 1
            25   17  26 1
            26   17  27 1 #Down
            27   18  28 1
            28   19  29 1
            29   20  30 1
            30   20  31 1 #Down
            31   23  32 1
            32   23  33 2
            33   25  34 1
            34   26  35 2
            35   29  36 1
            36   29  37 1 #Up
            37   31  38 1
            38   32  39 1
            39   36  40 1 #Down
            40   37  41 1
            41   37  42 2
            42   38  43 1
            43   38  44 2
            44   40  45 1
            45   41  46 1
            46   43  47 2
            47   43  48 1
            48   45  49 1
            49   45  50 2
            50   47  51 1
            51    3   5 1 #Up
            52    9  11 1 #Up
            53   15  19 1
            54   17  18 1
            55   21  22 1
            56   28  35 1
            57   29  34 1
            58   30  36 1
///
ENTRY       C08749                      Compound
NAME        Bruceantin
FORMULA     C28H36O11
MASS        548.2258
REMARK
DBLINKS     CAS: 41451-75-6
            PubChem: 10942
            KNApSAcK: C00003699
            PDB-CCD: WIN
            3DMET: B02374
            NIKKAJI: J37.063K
ATOM        39
            1   C1z C    -0.5966   -0.2276
            2   C1y C     0.1276    0.1828
            3   C1y C    -1.3103    0.1931
            4   C1y C    -0.6000   -1.0552
            5   C1x C    -1.0207    0.5000
            6   C1z C     0.1345    1.0138
            7   C1y C     0.8483   -0.2379
            8   C1z C    -2.0345   -0.2207
            9   C1y C    -1.3035    1.0241
            10  C1x C    -1.3172   -1.4724
            11  O7x O     0.1172   -1.4793
            12  O2x O    -0.7000    1.0138
            13  C1y C    -0.5828    1.4345
            14  C7a C     0.8552    1.4310
            15  C7x C     0.8414   -1.0690
            16  O7a O     1.5655    0.1690
            17  C1y C    -2.0379   -1.0517
            18  C1x C    -2.7552    0.1966
            19  C1a C    -2.0414    0.6138
            20  O1a O    -2.0207    1.4483
            21  O1a O    -0.5759    2.2690
            22  O7a O     1.5759    1.0138
            23  O6a O     0.8552    2.2655
            24  O6a O     1.5621   -1.4931
            25  C7a C     2.2862   -0.2448
            26  C2y C    -2.7552   -1.4690
            27  C5x C    -3.4793   -0.2207
            28  C1a C     2.2931    1.4345
            29  C2b C     2.9966    0.1690
            30  O6a O     2.2862   -1.0759
            31  C2y C    -3.4793   -1.0517
            32  C1a C    -2.7517   -2.3034
            33  O5x O    -4.1966    0.1966
            34  C2c C     3.7103   -0.2448
            35  O1a O    -4.1966   -1.4690
            36  C1c C     4.4241    0.1690
            37  C1a C     3.7103   -1.0690
            38  C1a C     5.1345   -0.2448
            39  C1a C     4.4241    0.9931
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Up
            20   13  21 1 #Down
            21   14  22 1
            22   14  23 2
            23   15  24 2
            24   16  25 1
            25   17  26 1
            26   18  27 1
            27   22  28 1
            28   25  29 1
            29   25  30 2
            30   26  31 2
            31   26  32 1
            32   27  33 2
            33   29  34 2
            34   31  35 1
            35   34  36 1
            36   34  37 1
            37   36  38 1
            38   36  39 1
            39    6  12 1 #Up
            40    9  13 1
            41   10  17 1
            42   11  15 1
            43   27  31 1
///
ENTRY       C08750                      Compound
NAME        Bruceantinol
FORMULA     C30H38O13
MASS        606.2312
REMARK
DBLINKS     CAS: 53729-52-5
            PubChem: 10943
            KNApSAcK: C00003700
            3DMET: B02375
            NIKKAJI: J20.618K
ATOM        43
            1   C1z C    -1.1241   -0.2724
            2   C1y C    -0.4034    0.1379
            3   C1y C    -1.8414    0.1517
            4   C1y C    -1.1276   -1.1000
            5   C1x C    -1.5448    0.4586
            6   C1z C    -0.3966    0.9690
            7   C1y C     0.3172   -0.2828
            8   C1z C    -2.5655   -0.2621
            9   C1y C    -1.8345    0.9828
            10  C1x C    -1.8483   -1.5172
            11  O7x O    -0.4138   -1.5241
            12  O2x O    -1.2310    0.9690
            13  C1y C    -1.1103    1.3897
            14  C7a C     0.3207    1.3862
            15  C7x C     0.3103   -1.1138
            16  O7a O     1.0345    0.1276
            17  C1y C    -2.5690   -1.0966
            18  C1x C    -3.2862    0.1517
            19  C1a C    -2.5724    0.5690
            20  O1a O    -2.5552    1.4034
            21  O1a O    -1.1035    2.2241
            22  O7a O     1.0414    0.9690
            23  O6a O     0.3207    2.2207
            24  O6a O     1.0276   -1.5379
            25  C7a C     1.7483   -0.2828
            26  C2y C    -3.2862   -1.5138
            27  C5x C    -4.0069   -0.2621
            28  C1a C     1.7621    1.3897
            29  C2b C     2.4690    0.1345
            30  O6a O     1.7517   -1.1172
            31  C2y C    -4.0069   -1.0966
            32  C1a C    -3.2862   -2.3483
            33  O5x O    -4.7310    0.1552
            34  C2c C     3.1897   -0.2793
            35  O1a O    -4.7310   -1.5138
            36  C1d C     3.9103    0.1379
            37  C1a C     3.1931   -1.1138
            38  O7a O     4.6276   -0.2759
            39  C1a C     4.3241    0.8621
            40  C1a C     3.4897    0.8621
            41  C7a C     5.3483    0.1414
            42  C1a C     6.0690   -0.2724
            43  O6a O     5.3483    0.9759
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Up
            20   13  21 1 #Down
            21   14  22 1
            22   14  23 2
            23   15  24 2
            24   16  25 1
            25   17  26 1
            26   18  27 1
            27   22  28 1
            28   25  29 1
            29   25  30 2
            30   26  31 2
            31   26  32 1
            32   27  33 2
            33   29  34 2
            34   31  35 1
            35   34  36 1
            36   34  37 1
            37   36  38 1
            38   36  39 1
            39   36  40 1
            40   38  41 1
            41   41  42 1
            42   41  43 2
            43    6  12 1 #Up
            44    9  13 1
            45   10  17 1
            46   11  15 1
            47   27  31 1
///
ENTRY       C08751                      Compound
NAME        Bruceine B
FORMULA     C23H28O11
MASS        480.1632
REMARK
DBLINKS     CAS: 25514-29-8
            PubChem: 10944
            KNApSAcK: C00003701
            3DMET: B02376
            NIKKAJI: J20.266E
ATOM        34
            1   C1z C     0.0276   -0.2379
            2   C1y C     0.7552    0.1759
            3   C1y C    -0.7000    0.1862
            4   C1y C     0.0241   -1.0759
            5   C1x C    -0.2517    0.4069
            6   C1z C     0.7621    1.0138
            7   C1y C     1.4862   -0.2517
            8   C1z C    -1.4276   -0.2310
            9   C1y C    -0.6931    1.0241
            10  C1x C    -0.7069   -1.5000
            11  O7x O     0.7448   -1.5069
            12  O2x O     0.0931    1.0000
            13  C1y C     0.0414    1.4379
            14  C7a C     1.4897    1.4345
            15  C7x C     1.4759   -1.0931
            16  O7a O     2.2069    0.1724
            17  C1y C    -1.4310   -1.0724
            18  C1x C    -2.1552    0.1897
            19  C1a C    -1.4345    0.6103
            20  O1a O    -1.4172    1.4517
            21  O1a O     0.0483    2.2793
            22  O7a O     2.2138    1.0172
            23  O6a O     1.4862    2.2759
            24  O6a O     2.2000   -1.5207
            25  C7a C     2.9345   -0.2483
            26  C2y C    -2.1552   -1.5000
            27  C5x C    -2.8862   -0.2310
            28  C1a C     2.9448    1.4414
            29  C1a C     3.6621    0.1724
            30  O6a O     2.9345   -1.0931
            31  C2y C    -2.8862   -1.0724
            32  C1a C    -2.1552   -2.3414
            33  O5x O    -3.6172    0.1897
            34  O1a O    -3.6172   -1.5000
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Up
            20   13  21 1 #Down
            21   14  22 1
            22   14  23 2
            23   15  24 2
            24   16  25 1
            25   17  26 1
            26   18  27 1
            27   22  28 1
            28   25  29 1
            29   25  30 2
            30   26  31 2
            31   26  32 1
            32   27  33 2
            33   31  34 1
            34    6  12 1 #Up
            35    9  13 1
            36   10  17 1
            37   11  15 1
            38   27  31 1
///
ENTRY       C08752                      Compound
NAME        Bruceine D
FORMULA     C20H26O9
MASS        410.1577
REMARK
DBLINKS     CAS: 21499-66-1
            PubChem: 10945
            KNApSAcK: C00003702
            3DMET: B02377
            NIKKAJI: J34.225D
ATOM        29
            1   C1z C     0.5069   -0.1793
            2   C1y C    -0.2138    0.2414
            3   C1z C     1.2345    0.2310
            4   C1y C     0.5034   -1.0138
            5   C1x C     0.1517    0.4207
            6   C1z C    -0.9414   -0.1724
            7   C1y C    -0.2103    1.0759
            8   C1z C     1.2414    1.0655
            9   C1y C     1.9552   -0.1897
            10  O1a O     1.2276   -0.6034
            11  C1x C    -0.2241   -1.4345
            12  O7x O     1.2241   -1.4379
            13  O2x O     0.6138    1.0966
            14  C1y C    -0.9448   -1.0103
            15  C1y C    -1.6655    0.2448
            16  C1a C    -0.9483    0.6655
            17  C1y C     0.5207    1.4897
            18  O1a O    -0.9276    1.5035
            19  C1a C     1.9621    1.4897
            20  C7x C     1.9483   -1.0276
            21  O1a O     2.6862    0.2207
            22  C2y C    -1.6655   -1.4310
            23  C5x C    -2.3931   -0.1724
            24  O1a O    -1.6724    1.0828
            25  O1a O     0.5276    2.3276
            26  O6a O     2.6724   -1.4552
            27  C2x C    -2.3931   -1.0103
            28  C1a C    -1.6621   -2.2690
            29  O5x O    -3.1172    0.2448
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 1
            12    5  13 1
            13    6  14 1
            14    6  15 1
            15    6  16 1 #Up
            16    7  17 1
            17    7  18 1 #Up
            18    8  19 1
            19    9  20 1
            20    9  21 1 #Up
            21   14  22 1
            22   15  23 1
            23   15  24 1 #Up
            24   17  25 1 #Down
            25   20  26 2
            26   22  27 2
            27   22  28 1
            28   23  29 2
            29    8  13 1 #Up
            30    8  17 1
            31   11  14 1
            32   12  20 1
            33   23  27 1
///
ENTRY       C08753                      Compound
NAME        Bruceoside A
FORMULA     C32H42O16
MASS        682.2473
REMARK
DBLINKS     CAS: 63306-30-9
            PubChem: 10946
            KNApSAcK: C00003703
            3DMET: B02378
            NIKKAJI: J34.279C
ATOM        48
            1   C1z C     0.9690   -0.4897
            2   C1y C     1.6897   -0.0793
            3   C1y C     0.2414   -0.0690
            4   C1y C     0.9621   -1.3172
            5   C1x C     0.6172    0.1069
            6   C1z C     1.6965    0.7517
            7   C1y C     2.4103   -0.5000
            8   C1z C    -0.4724   -0.4793
            9   C1y C     0.2586    0.7655
            10  C1x C     0.2448   -1.7345
            11  O7x O     1.6793   -1.7379
            12  O2x O     0.8621    0.7517
            13  C1y C     0.9828    1.1759
            14  C7a C     2.4172    1.1690
            15  C7x C     2.4035   -1.3310
            16  O7a O     3.1276   -0.0931
            17  C1y C    -0.4759   -1.3138
            18  C2x C    -1.1931   -0.0621
            19  C1a C    -0.4793    0.3517
            20  O1a O    -0.4586    1.1931
            21  O1a O     0.9897    2.0069
            22  O7a O     3.1379    0.7517
            23  O6a O     2.4172    2.0035
            24  O6a O     3.1241   -1.7552
            25  C7a C     3.8448   -0.5034
            26  C1y C    -1.1931   -1.7310
            27  C2y C    -1.9138   -0.4793
            28  C1a C     3.8586    1.1690
            29  C2b C     4.5655   -0.0862
            30  O6a O     3.8448   -1.3379
            31  C5x C    -1.9138   -1.3138
            32  C1a C    -1.1897   -2.5621
            33  O2a O    -2.6379   -0.0621
            34  C2c C     5.2862   -0.5000
            35  O5x O    -2.6379   -1.7310
            36  C1y C    -3.3586    0.3552
            37  C1a C     6.0069   -0.0828
            38  C1a C     5.2828   -1.3345
            39  O2x O    -3.3621    1.1793
            40  C1y C    -4.0724   -0.0621
            41  C1y C    -4.0793    1.5897
            42  C1y C    -4.7897    0.3483
            43  O1a O    -4.0690   -0.8862
            44  C1y C    -4.7931    1.1724
            45  C1b C    -4.0828    2.4138
            46  O1a O    -5.5000   -0.0690
            47  O1a O    -5.5103    1.5828
            48  O1a O    -4.7966    2.8241
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Up
            20   13  21 1 #Down
            21   14  22 1
            22   14  23 2
            23   15  24 2
            24   16  25 1
            25   17  26 1
            26   18  27 2
            27   22  28 1
            28   25  29 1
            29   25  30 2
            30   26  31 1
            31   26  32 1 #Down
            32   27  33 1
            33   29  34 2
            34   31  35 2
            35   36  33 1 #Up
            36   34  37 1
            37   34  38 1
            38   36  39 1
            39   36  40 1
            40   39  41 1
            41   40  42 1
            42   40  43 1 #Down
            43   41  44 1
            44   41  45 1 #Up
            45   42  46 1 #Up
            46   44  47 1 #Down
            47   45  48 1
            48    6  12 1 #Up
            49    9  13 1
            50   10  17 1
            51   11  15 1
            52   27  31 1
            53   42  44 1
///
ENTRY       C08754                      Compound
NAME        Brusatol
FORMULA     C26H32O11
MASS        520.1945
REMARK
DBLINKS     CAS: 14907-98-3
            PubChem: 10947
            KNApSAcK: C00003704
            3DMET: B02379
            NIKKAJI: J34.210F
ATOM        37
            1   C1z C    -0.3552   -0.2034
            2   C1y C     0.3724    0.2172
            3   C1y C    -1.0897    0.2241
            4   C1y C    -0.3621   -1.0448
            5   C1x C    -0.4172    0.3655
            6   C1z C     0.3828    1.0586
            7   C1y C     1.0966   -0.2138
            8   C1z C    -1.8207   -0.1931
            9   C1y C    -1.0793    1.0690
            10  C1x C    -1.0931   -1.4655
            11  O7x O     0.3655   -1.4724
            12  O2x O    -0.1586    1.0069
            13  C1y C    -0.3414    1.4862
            14  C7a C     1.1207    1.4724
            15  C7x C     1.0966   -1.0586
            16  O7a O     1.8138    0.1931
            17  C1y C    -1.8241   -1.0414
            18  C1x C    -2.5517    0.2276
            19  C1a C    -1.8276    0.6517
            20  O1a O    -1.8138    1.4966
            21  O1a O    -0.3379    2.3345
            22  O7a O     1.8414    1.0414
            23  O6a O     1.1276    2.3172
            24  O6a O     1.8310   -1.4828
            25  C7a C     2.5448   -0.2207
            26  C2y C    -2.5517   -1.4621
            27  C5x C    -3.2862   -0.1931
            28  C1a C     2.5690    1.4690
            29  C2b C     3.2759    0.2000
            30  O6a O     2.5448   -1.0724
            31  C2y C    -3.2862   -1.0414
            32  C1a C    -2.5517   -2.3103
            33  O5x O    -4.0207    0.2276
            34  C2c C     4.0069   -0.2172
            35  O1a O    -4.0207   -1.4621
            36  C1a C     4.7379    0.2034
            37  C1a C     4.0069   -1.0690
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Up
            20   13  21 1 #Down
            21   14  22 1
            22   14  23 2
            23   15  24 2
            24   16  25 1
            25   17  26 1
            26   18  27 1
            27   22  28 1
            28   25  29 1
            29   25  30 2
            30   26  31 2
            31   26  32 1
            32   27  33 2
            33   29  34 2
            34   31  35 1
            35   34  36 1
            36   34  37 1
            37    6  12 1 #Up
            38    9  13 1
            39   10  17 1
            40   11  15 1
            41   27  31 1
///
ENTRY       C08755                      Compound
NAME        Castelanone
FORMULA     C25H34O9
MASS        478.2203
REMARK
DBLINKS     CAS: 70424-54-3
            PubChem: 10948
            KNApSAcK: C00003705
            3DMET: B02380
            NIKKAJI: J39.951E
ATOM        34
            1   C1z C    -0.2345   -0.1379
            2   C1y C    -0.9621    0.2897
            3   C1y C     0.5000    0.2793
            4   C1y C    -0.2414   -0.9828
            5   C1x C    -0.0828    0.4690
            6   C1z C    -1.6931   -0.1276
            7   C1z C    -0.9552    1.1345
            8   C1y C     1.2310   -0.1517
            9   C1y C     0.5069    1.1241
            10  C1x C    -0.9690   -1.4000
            11  O7x O     0.4897   -1.4069
            12  O2x O    -0.4241    1.1103
            13  C1y C    -1.6965   -0.9759
            14  C1y C    -2.4276    0.2931
            15  C1a C    -1.7035    0.7172
            16  C1y C    -0.2172    1.5517
            17  O1a O    -1.6828    1.5655
            18  C7x C     1.2241   -0.9931
            19  O7a O     1.9517    0.2517
            20  C1a C     1.2414    1.5414
            21  C2y C    -2.4276   -1.3966
            22  C5x C    -3.1586   -0.1276
            23  O1a O    -2.4276    1.1379
            24  O1a O    -0.2103    2.3966
            25  O6a O     1.9552   -1.4207
            26  C7a C     2.6793   -0.1655
            27  C2x C    -3.1586   -0.9759
            28  C1a C    -2.4241   -2.2448
            29  O5x O    -3.8966    0.2931
            30  C1b C     3.4138    0.2552
            31  O6a O     2.6828   -1.0138
            32  C1c C     4.1414   -0.1586
            33  C1a C     4.8759    0.2621
            34  C1a C     4.1448   -1.0103
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Up
            15    7  16 1
            16    7  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Down
            20   13  21 1
            21   14  22 1
            22   14  23 1 #Up
            23   16  24 1 #Down
            24   18  25 2
            25   19  26 1
            26   21  27 2
            27   21  28 1
            28   22  29 2
            29   26  30 1
            30   26  31 2
            31   30  32 1
            32   32  33 1
            33   32  34 1
            34    7  12 1 #Up
            35    9  16 1
            36   10  13 1
            37   11  18 1
            38   22  27 1
///
ENTRY       C08756                      Compound
NAME        Chaparrin
FORMULA     C20H28O7
MASS        380.1835
REMARK
DBLINKS     CAS: 4616-50-6
            PubChem: 10949
            KNApSAcK: C00003706
            3DMET: B02381
            NIKKAJI: J34.213K
ATOM        27
            1   C1z C     0.6586   -0.1966
            2   C1y C    -0.0759    0.2379
            3   C1y C     0.6552   -1.0414
            4   C1y C     1.3966    0.2207
            5   C1x C     0.7690    0.4172
            6   C1z C    -0.8138   -0.1897
            7   C1z C    -0.0690    1.0862
            8   C1x C    -0.0828   -1.4655
            9   O7x O     1.3862   -1.4724
            10  C1y C     1.4034    1.0724
            11  C1x C     2.1310   -0.2069
            12  O2x O     0.3862    1.0172
            13  C1y C    -0.8172   -1.0379
            14  C1y C    -1.5448    0.2414
            15  C1a C    -0.8207    0.6655
            16  C1y C     0.6724    1.5035
            17  O1a O    -0.8000    1.5172
            18  C7x C     2.1207   -1.0552
            19  C1a C     2.1414    1.4931
            20  C2y C    -1.5448   -1.4621
            21  C1y C    -2.2862   -0.1897
            22  O1a O    -1.5448    1.0897
            23  O1a O     0.6793    2.3552
            24  O6a O     2.8586   -1.4862
            25  C2x C    -2.2862   -1.0379
            26  C1a C    -1.5517   -2.3138
            27  O1a O    -3.0207    0.2414
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Up
            15    7  16 1
            16    7  17 1
            17    9  18 1
            18   10  19 1 #Down
            19   13  20 1
            20   14  21 1
            21   14  22 1 #Up
            22   16  23 1 #Down
            23   18  24 2
            24   20  25 2
            25   20  26 1
            26   21  27 1 #Down
            27    7  12 1 #Up
            28    8  13 1
            29   10  16 1
            30   11  18 1
            31   21  25 1
///
ENTRY       C08757                      Compound
NAME        Chaparrinone
FORMULA     C20H26O7
MASS        378.1679
REMARK
DBLINKS     CAS: 22611-34-3
            PubChem: 10950
            KNApSAcK: C00003707
            3DMET: B02382
            NIKKAJI: J34.227K
ATOM        27
            1   C1z C     0.6414   -0.2000
            2   C1y C    -0.0828    0.2310
            3   C1y C     0.6379   -1.0414
            4   C1y C     1.3793    0.2172
            5   C1x C     0.8862    0.4966
            6   C1z C    -0.8172   -0.1897
            7   C1z C    -0.0759    1.0724
            8   C1x C    -0.0897   -1.4621
            9   O7x O     1.3690   -1.4690
            10  C1y C     1.3862    1.0621
            11  C1x C     2.1103   -0.2103
            12  O2x O     0.5000    1.0483
            13  C1y C    -0.8207   -1.0379
            14  C1y C    -1.5483    0.2310
            15  C1a C    -0.8241    0.6586
            16  C1y C     0.6586    1.4897
            17  O1a O    -0.8034    1.5035
            18  C7x C     2.1000   -1.0552
            19  C1a C     2.1207    1.4793
            20  C2y C    -1.5483   -1.4586
            21  C5x C    -2.2828   -0.1897
            22  O1a O    -1.5483    1.0793
            23  O1a O     0.6655    2.3379
            24  O6a O     2.8310   -1.4828
            25  C2x C    -2.2828   -1.0379
            26  C1a C    -1.5483   -2.3034
            27  O5x O    -3.0172    0.2345
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Up
            15    7  16 1
            16    7  17 1
            17    9  18 1
            18   10  19 1 #Down
            19   13  20 1
            20   14  21 1
            21   14  22 1 #Up
            22   16  23 1 #Down
            23   18  24 2
            24   20  25 2
            25   20  26 1
            26   21  27 2
            27    7  12 1 #Up
            28    8  13 1
            29   10  16 1
            30   11  18 1
            31   21  25 1
///
ENTRY       C08758                      Compound
NAME        Chaparrolide
FORMULA     C20H30O6
MASS        366.2042
REMARK
DBLINKS     CAS: 33512-38-8
            PubChem: 10951
            KNApSAcK: C00003708
            3DMET: B02383
            NIKKAJI: J34.297A
ATOM        26
            1   C1y C    -0.0552    0.2586
            2   C1z C     0.6586   -0.1586
            3   C1z C    -0.7759   -0.1517
            4   C5x C    -0.0483    1.0862
            5   C1y C     1.3793    0.2448
            6   C1y C     0.6552   -0.9862
            7   C1a C     0.6517    0.6724
            8   C1y C    -0.7793   -0.9793
            9   C1y C    -1.4897    0.2621
            10  C1a C    -0.7828    0.6759
            11  C1y C     0.6724    1.4931
            12  O5x O    -0.7621    1.5069
            13  C1y C     1.3862    1.0724
            14  C1x C     2.0966   -0.1724
            15  C1x C    -0.0621   -1.4000
            16  O7x O     1.3690   -1.4069
            17  C1y C    -1.4897   -1.3966
            18  C1y C    -2.2069   -0.1517
            19  O1a O    -1.4897    1.0897
            20  O1a O     0.6793    2.3241
            21  C1a C     2.1069    1.4828
            22  C7x C     2.0897   -0.9966
            23  C1x C    -2.2069   -0.9793
            24  C1a C    -1.4897   -2.2276
            25  O1a O    -2.9241    0.2621
            26  O6a O     2.8034   -1.4207
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 2
            12    5  13 1
            13    5  14 1
            14    6  15 1
            15    6  16 1
            16    8  17 1
            17    9  18 1
            18    9  19 1 #Up
            19   11  20 1 #Up
            20   13  21 1 #Down
            21   14  22 1
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1 #Down
            25   22  26 2
            26    8  15 1
            27   11  13 1
            28   16  22 1
            29   18  23 1
///
ENTRY       C08759                      Compound
NAME        Eurycomalactone
FORMULA     C19H24O6
MASS        348.1573
REMARK
DBLINKS     CAS: 23062-24-0
            PubChem: 10952
            KNApSAcK: C00003709
            3DMET: B02384
            NIKKAJI: J20.678D
ATOM        25
            1   C1y C     0.0034    0.1276
            2   C1z C     0.7069   -0.2862
            3   C1z C    -0.7103   -0.2793
            4   C1y C     0.0069    0.9448
            5   C1y C     1.4172    0.1138
            6   C5x C     0.7069   -1.1069
            7   C1a C     0.7000    0.5379
            8   C1y C    -0.7138   -1.1000
            9   C1y C    -1.4172    0.1276
            10  C1a C    -0.7172    0.5414
            11  C1y C     0.7207    1.3517
            12  O1a O    -0.7000    1.3621
            13  C1y C     1.4241    0.9345
            14  C7x C     2.0000    0.7034
            15  C1x C    -0.0069   -1.5138
            16  O5x O     1.4172   -1.5207
            17  C2y C    -1.4172   -1.5138
            18  C5x C    -2.1310   -0.2793
            19  O1a O    -1.4172    0.9517
            20  O7x O     1.5103    1.5655
            21  C1a C     2.2172    1.1517
            22  O6a O     2.7897    0.4931
            23  C2x C    -2.1310   -1.1000
            24  C1a C    -1.4172   -2.3345
            25  O5x O    -2.8448    0.1310
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    6  16 2
            16    8  17 1
            17    9  18 1
            18    9  19 1 #Up
            19   11  20 1 #Down
            20   13  21 1 #Down
            21   14  22 2
            22   17  23 2
            23   17  24 1
            24   18  25 2
            25    8  15 1
            26   11  13 1
            27   14  20 1
            28   18  23 1
///
ENTRY       C08760                      Compound
NAME        Glaucarubin
FORMULA     C25H36O10
MASS        496.2308
REMARK
DBLINKS     CAS: 1448-23-3
            PubChem: 10953
            KNApSAcK: C00003710
            3DMET: B02385
            NIKKAJI: J34.246G
ATOM        35
            1   C1z C    -0.3172   -0.2276
            2   C1y C    -1.0379    0.1966
            3   C1y C     0.4172    0.1862
            4   C1y C    -0.3207   -1.0655
            5   C1x C    -0.0759    0.4172
            6   C1z C    -1.7690   -0.2207
            7   C1z C    -1.0310    1.0379
            8   C1y C     1.1414   -0.2379
            9   C1y C     0.4241    1.0241
            10  C1x C    -1.0448   -1.4897
            11  O7x O     0.4069   -1.4966
            12  O2x O    -0.5034    0.9655
            13  C1y C    -1.7724   -1.0621
            14  C1y C    -2.4931    0.2000
            15  C1a C    -1.7759    0.6207
            16  C1y C    -0.3034    1.4517
            17  O1a O    -1.7655    1.4586
            18  C7x C     1.1345   -1.0828
            19  O7a O     1.8690    0.1897
            20  C1a C     1.1552    1.4414
            21  C2y C    -2.4931   -1.4862
            22  C1y C    -3.2276   -0.2207
            23  O1a O    -2.4931    1.0414
            24  O1a O    -0.2966    2.2931
            25  O6a O     1.8621   -1.5103
            26  C7a C     2.5966   -0.2241
            27  C2x C    -3.2276   -1.0621
            28  C1a C    -2.4931   -2.3276
            29  O1a O    -3.9586    0.2000
            30  C1d C     3.3241    0.2000
            31  O6a O     2.6034   -1.0655
            32  C1b C     4.0517   -0.2103
            33  C1a C     3.7379    0.9310
            34  O1a O     2.8966    0.9310
            35  C1a C     4.7759    0.2138
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Up
            15    7  16 1
            16    7  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Down
            20   13  21 1
            21   14  22 1
            22   14  23 1 #Up
            23   16  24 1 #Down
            24   18  25 2
            25   19  26 1
            26   21  27 2
            27   21  28 1
            28   22  29 1 #Down
            29   26  30 1
            30   26  31 2
            31   30  32 1
            32   30  33 1 #Down
            33   30  34 1 #Up
            34   32  35 1
            35    7  12 1 #Up
            36    9  16 1
            37   10  13 1
            38   11  18 1
            39   22  27 1
///
ENTRY       C08761                      Compound
NAME        6-Methoxy-alpha-pyrufuran
FORMULA     C16H16O6
MASS        304.0947
DBLINKS     CAS: 167278-44-6
            PubChem: 10954
            KNApSAcK: C00002401
            3DMET: B02386
            NIKKAJI: J674.582B
ATOM        22
            1   C8y C     0.1897    0.6276
            2   C8y C     0.1828   -0.1793
            3   C8y C    -1.2000    0.6310
            4   C8y C     0.8897    1.0207
            5   C8y C     0.8759   -0.5862
            6   O2x O    -0.5069   -0.5828
            7   C8y C    -1.2034   -0.1759
            8   C8x C    -1.8931    1.0310
            9   C8y C     1.5862    0.6172
            10  O2a O     0.8966    1.8241
            11  C8y C     1.5793   -0.1931
            12  O2a O     0.8690   -1.3897
            13  C8y C    -1.8931   -0.5759
            14  C8x C    -2.5931    0.6310
            15  O1a O     2.2828    1.0103
            16  C1a C     0.2034    2.2345
            17  O2a O     2.2690   -0.6000
            18  C1a C     1.5655   -1.8000
            19  C8x C    -2.5931   -0.1759
            20  O2a O    -1.8897   -1.3793
            21  C1a C     2.9690   -0.2000
            22  C1a C    -2.5862   -1.7862
BOND        24
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 1
            18   13  19 2
            19   13  20 1
            20   17  21 1
            21   20  22 1
            22    6   7 1
            23    9  11 1
            24   14  19 1
///
ENTRY       C08762                      Compound
NAME        6-O-Methyleuparin
FORMULA     C14H14O3
MASS        230.0943
DBLINKS     CAS: 34293-13-5
            PubChem: 10955
            KNApSAcK: C00002402
            3DMET: B02387
            NIKKAJI: J937.216D
ATOM        17
            1   C8y C     0.3793    0.3172
            2   C8y C     0.3759   -0.5103
            3   C8x C    -0.3310    0.7310
            4   C8x C     1.1690    0.5690
            5   C8x C    -0.3310   -0.9207
            6   O2x O     1.1621   -0.7690
            7   C8y C    -1.0483    0.3172
            8   C8y C     1.6517   -0.1000
            9   C8y C    -1.0483   -0.5069
            10  C5a C    -1.7621    0.7310
            11  C2c C     2.4759   -0.1034
            12  O2a O    -1.7621   -0.9207
            13  C1a C    -1.7621    1.5552
            14  O5a O    -2.4759    0.3207
            15  C1a C     2.8862   -0.8207
            16  C2a C     2.8931    0.6103
            17  C1a C    -2.4759   -0.5069
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     7  10 1
            10    8  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   11  16 2
            16   12  17 1
            17    6   8 1
            18    7   9 1
///
ENTRY       C08763                      Compound
NAME        Glaucarubinone
FORMULA     C25H34O10
MASS        494.2152
REMARK
DBLINKS     CAS: 1259-86-5
            PubChem: 10956
            KNApSAcK: C00003711
            3DMET: B02388
            NIKKAJI: J34.245I
ATOM        35
            1   C1z C    -0.3172   -0.2276
            2   C1y C    -1.0414    0.1966
            3   C1y C     0.4138    0.1862
            4   C1y C    -0.3207   -1.0655
            5   C1x C    -0.0345    0.3724
            6   C1z C    -1.7724   -0.2207
            7   C1z C    -1.0345    1.0379
            8   C1y C     1.1379   -0.2379
            9   C1y C     0.4207    1.0241
            10  C1x C    -1.0483   -1.4897
            11  O7x O     0.4034   -1.4966
            12  O2x O    -0.4621    1.0138
            13  C1y C    -1.7759   -1.0621
            14  C1y C    -2.4966    0.2000
            15  C1a C    -1.7793    0.6207
            16  C1y C    -0.3034    1.4517
            17  O1a O    -1.7621    1.4621
            18  C7x C     1.1310   -1.0828
            19  O7a O     1.8655    0.1862
            20  C1a C     1.1517    1.4414
            21  C2y C    -2.4966   -1.4862
            22  C5x C    -3.2310   -0.2207
            23  O1a O    -2.4966    1.0414
            24  O1a O    -0.2966    2.2931
            25  O6a O     1.8586   -1.5103
            26  C7a C     2.5931   -0.2241
            27  C2x C    -3.2310   -1.0621
            28  C1a C    -2.4966   -2.3276
            29  O5x O    -3.9586    0.2000
            30  C1d C     3.3207    0.2000
            31  O6a O     2.6034   -1.0655
            32  C1b C     4.0483   -0.2138
            33  C1a C     3.7379    0.9310
            34  O1a O     2.8931    0.9310
            35  C1a C     4.7724    0.2138
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Up
            15    7  16 1
            16    7  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Down
            20   13  21 1
            21   14  22 1
            22   14  23 1 #Up
            23   16  24 1 #Down
            24   18  25 2
            25   19  26 1
            26   21  27 2
            27   21  28 1
            28   22  29 2
            29   26  30 1
            30   26  31 2
            31   30  32 1
            32   30  33 1 #Down
            33   30  34 1 #Up
            34   32  35 1
            35    7  12 1 #Up
            36    9  16 1
            37   10  13 1
            38   11  18 1
            39   22  27 1
///
ENTRY       C08764                      Compound
NAME        Glaucarubolone
FORMULA     C20H26O8
MASS        394.1628
REMARK
DBLINKS     CAS: 1990-01-8
            PubChem: 10957
            KNApSAcK: C00003712
            3DMET: B02389
            NIKKAJI: J34.243B
ATOM        28
            1   C1z C     0.5448   -0.2069
            2   C1y C    -0.1828    0.2207
            3   C1y C     1.2793    0.2103
            4   C1y C     0.5379   -1.0483
            5   C1x C     0.6966    0.4414
            6   C1z C    -0.9172   -0.1966
            7   C1z C    -0.1759    1.0655
            8   C1y C     1.2862    1.0552
            9   C1y C     2.0103   -0.2172
            10  C1x C    -0.1897   -1.4690
            11  O7x O     1.2690   -1.4759
            12  O2x O     0.4448    1.0828
            13  C1y C    -0.9241   -1.0448
            14  C1y C    -1.6483    0.2241
            15  C1a C    -0.9276    0.6517
            16  C1y C     0.5552    1.4828
            17  O1a O    -0.9103    1.4931
            18  C1a C     2.0207    1.4724
            19  C7x C     2.0035   -1.0621
            20  O1a O     2.7483    0.2000
            21  C2y C    -1.6483   -1.4655
            22  C5x C    -2.3828   -0.1966
            23  O1a O    -1.6483    1.0724
            24  O1a O     0.5621    2.3310
            25  O6a O     2.7345   -1.4897
            26  C2x C    -2.3828   -1.0448
            27  C1a C    -1.6448   -2.3138
            28  O5x O    -3.1172    0.2241
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Up
            15    7  16 1
            16    7  17 1
            17    8  18 1 #Down
            18    9  19 1
            19    9  20 1 #Up
            20   13  21 1
            21   14  22 1
            22   14  23 1 #Up
            23   16  24 1 #Down
            24   19  25 2
            25   21  26 2
            26   21  27 1
            27   22  28 2
            28    7  12 1 #Up
            29    8  16 1
            30   10  13 1
            31   11  19 1
            32   22  26 1
///
ENTRY       C08765                      Compound
NAME        Glycinoeclepin A
FORMULA     C25H36O6
MASS        432.2512
REMARK
DBLINKS     CAS: 83216-10-8
            PubChem: 10958
            KNApSAcK: C00003713
            3DMET: B02390
            NIKKAJI: J261.872I
ATOM        31
            1   C1z C    -2.0138   -0.5517
            2   C1b C    -1.2931   -0.9655
            3   O2x O    -2.6103    0.0414
            4   C1x C    -2.7345   -0.9759
            5   C1x C    -2.0172    0.2862
            6   C2y C    -0.5828   -0.5586
            7   C1y C    -3.4690    0.2759
            8   C1z C    -3.4655   -0.5586
            9   C1x C    -2.7448    0.7034
            10  C2y C     0.1310   -0.9655
            11  C1x C    -0.5828    0.2655
            12  C1a C    -4.1862   -0.9862
            13  C1a C    -4.1897   -0.1345
            14  C2y C     0.8414   -0.5552
            15  C6a C     0.1276   -1.7862
            16  C1y C     0.1310    0.6724
            17  C1z C     0.8414    0.2655
            18  C2x C     1.6207   -0.8069
            19  O6a O     0.8379   -2.1931
            20  O6a O    -0.5862   -2.1931
            21  O1a O     0.1310    1.4931
            22  C1z C     1.6207    0.5207
            23  C1a C     0.8345    1.0828
            24  C1x C     2.1000   -0.1414
            25  C1c C     2.3310    0.9310
            26  C1a C     1.6172    1.3448
            27  C1b C     3.0379    0.5241
            28  C1a C     2.3276    1.7552
            29  C6a C     3.7483    0.9310
            30  O6a O     4.4586    0.5241
            31  O6a O     3.7414    1.7552
BOND        34
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    8  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 1
            15   11  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 2
            20   16  21 1 #Up
            21   17  22 1
            22   17  23 1 #Down
            23   18  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   25  27 1
            27   25  28 1 #Down
            28   27  29 1
            29   29  30 1
            30   29  31 2
            31    7   8 1
            32    7   9 1
            33   16  17 1
            34   22  24 1
///
ENTRY       C08766                      Compound
NAME        Harrisonin
FORMULA     C27H32O10
MASS        516.1995
REMARK
DBLINKS     CAS: 62026-30-6
            PubChem: 10959
            KNApSAcK: C00003714
            3DMET: B02391
            NIKKAJI: J882.489D
ATOM        37
            1   C1z C     0.9172    0.2517
            2   C1z C     0.2069   -0.1586
            3   C1z C     0.9207    1.0793
            4   C1y C     1.6241   -0.1621
            5   O2x O     0.9103   -0.5655
            6   C1z C     0.0379   -0.9655
            7   C1y C    -0.5034    0.2517
            8   C1a C     0.2000    0.6655
            9   C1y C     1.6379    1.4897
            10  C1x C     0.2069    1.4931
            11  C1a C     0.9138    1.9035
            12  C7x C     2.3448    0.2448
            13  C1z C    -0.7828   -1.0517
            14  O2x O     0.3724   -1.7172
            15  O1a O     0.8448   -1.1793
            16  C1z C    -1.1172   -0.2966
            17  C1x C    -0.5069    1.0793
            18  C8y C     1.6345    2.3138
            19  O7x O     2.3483    1.0724
            20  O6a O     3.0552   -0.1621
            21  C5x C    -0.9517   -1.8552
            22  O1a O    -1.6207   -1.0483
            23  C1z C    -0.2379   -2.2690
            24  C2b C    -1.8310    0.1138
            25  C1a C    -1.1241    0.5241
            26  C8x C     1.0207    2.8621
            27  C8x C     2.3414    2.7276
            28  O5x O    -1.7172   -2.2034
            29  C1a C     0.1759   -2.9862
            30  C1a C    -0.6621   -2.9862
            31  C2b C    -2.5448   -0.3000
            32  C8x C     1.3448    3.6138
            33  O2x O     2.1690    3.5310
            34  C7a C    -2.5483   -1.1276
            35  O7a O    -3.2655   -1.5310
            36  O6a O    -1.8379   -1.5379
            37  C1a C    -3.9828   -1.1241
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    3  11 1 #Down
            11    4  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Up
            15    7  16 1
            16    7  17 1
            17    9  18 1 #Down
            18    9  19 1
            19   12  20 2
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1
            23   16  24 1
            24   16  25 1 #Up
            25   18  26 1
            26   18  27 2
            27   21  28 2
            28   23  29 1
            29   23  30 1
            30   24  31 2
            31   26  32 2
            32   27  33 1
            33   31  34 1
            34   34  35 1
            35   34  36 2
            36   35  37 1
            37    4   5 1 #Up
            38   10  17 1
            39   12  19 1
            40   13  16 1
            41   21  23 1
            42   32  33 1
///
ENTRY       C08767                      Compound
NAME        12alpha-Hydroxyamoorstatin
FORMULA     C28H36O10
MASS        532.2308
REMARK
DBLINKS     CAS: 71590-47-1
            PubChem: 10960
            KNApSAcK: C00003715
            3DMET: B02392
            NIKKAJI: J2.766.920D
ATOM        38
            1   C1z C     1.4172   -0.0034
            2   C1z C     0.7241   -0.3897
            3   C1y C     2.1759   -0.2379
            4   C1z C     1.4103    0.8000
            5   O2x O     1.5966   -0.7793
            6   C1y C     0.0310    0.0172
            7   C1y C     0.7241   -1.1862
            8   C1a C     0.7138    0.4138
            9   C1x C     2.6379    0.4069
            10  C1y C     2.1690    1.0517
            11  C1y C     0.7379    1.2069
            12  C1a C     1.4517    1.6035
            13  C1z C    -0.6621   -0.3828
            14  C5x C     0.0379    0.8103
            15  C1x C     0.0241   -1.5759
            16  O1a O     1.4069   -1.5793
            17  C8y C     2.4207    1.8345
            18  O1a O     0.7310    2.0069
            19  C1y C    -0.6655   -1.1793
            20  C1y C    -1.3483    0.0207
            21  C1x C    -0.6724    0.2552
            22  O5x O    -0.6517    1.2172
            23  C8x C     1.9345    2.4966
            24  C8x C     3.2034    2.0897
            25  C1z C    -1.3483   -1.5724
            26  C1x C    -2.0414   -0.3828
            27  O1a O    -1.3586    0.8172
            28  O2x O    -1.6035   -0.7207
            29  C8x C     2.4172    3.1621
            30  O2x O     3.2000    2.9138
            31  C1y C    -2.0414   -1.1793
            32  C1y C    -1.6035   -2.2517
            33  C1a C    -1.1379   -2.3621
            34  O7a O    -2.7345   -1.5690
            35  O1a O    -2.3586   -2.6586
            36  C7a C    -3.4138   -1.1759
            37  C1a C    -4.1103   -1.5621
            38  O6a O    -3.4103   -0.3793
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Down
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Down
            16   10  17 1 #Down
            17   11  18 1 #Down
            18   13  19 1
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 2
            22   17  23 1
            23   17  24 2
            24   19  25 1
            25   20  26 1
            26   20  27 1 #Down
            27   21  28 1
            28   23  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   25  33 1 #Down
            33   31  34 1 #Down
            34   32  35 1
            35   34  36 1
            36   36  37 1
            37   36  38 2
            38    3   5 1 #Up
            39    9  10 1
            40   11  14 1
            41   15  19 1
            42   26  31 1
            43   28  32 1
            44   29  30 1
///
ENTRY       C08768                      Compound
NAME        Ichangin
FORMULA     C26H32O9
MASS        488.2046
REMARK
DBLINKS     CAS: 10171-61-6
            PubChem: 10961
            KNApSAcK: C00003716
            3DMET: B02393
            NIKKAJI: J15.303F
ATOM        35
            1   C1z C     0.9276   -0.2517
            2   C1z C     0.2069   -0.6724
            3   C1y C     1.6552   -0.6690
            4   C1z C     0.9276    0.5862
            5   O2x O     0.9241   -1.0655
            6   C1y C    -0.5138   -0.2621
            7   C5x C     0.2069   -1.5000
            8   C1a C     0.2034    0.1483
            9   C7x C     2.3793   -0.2552
            10  C1y C     1.6483    1.0035
            11  C1x C     0.1966    0.9897
            12  C1a C     0.9241    1.4069
            13  C1z C    -1.2241   -0.6724
            14  C1x C    -0.5241    0.5690
            15  C1x C    -0.5138   -1.9207
            16  O5x O     0.9138   -1.9103
            17  O7x O     2.3759    0.5897
            18  O6a O     3.0897   -0.6655
            19  C8y C     1.6448    1.8276
            20  C1y C    -1.2241   -1.5000
            21  C1y C    -2.0138   -0.4241
            22  C1x C    -0.6138   -0.1034
            23  C8x C     0.9759    2.3069
            24  C8x C     2.3069    2.3138
            25  C1d C    -1.9414   -1.9138
            26  C1x C    -2.1966    0.3862
            27  O1a O    -2.6172   -0.9862
            28  O7x O    -0.8000    0.7069
            29  C8x C     1.2310    3.0862
            30  O2x O     2.0448    3.0897
            31  C1a C    -1.9448   -2.7448
            32  C1a C    -2.5379   -2.4966
            33  O1a O    -2.7483   -1.6897
            34  C7x C    -1.5966    0.9448
            35  O6a O    -1.7793    1.7448
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Down
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 2
            16    9  17 1
            17    9  18 2
            18   10  19 1 #Down
            19   13  20 1
            20   13  21 1
            21   13  22 1 #Up
            22   19  23 1
            23   19  24 2
            24   20  25 1 #Up
            25   21  26 1
            26   21  27 1 #Up
            27   22  28 1
            28   23  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 1
            32   25  33 1
            33   26  34 1
            34   34  35 2
            35    3   5 1 #Up
            36   10  17 1
            37   11  14 1
            38   15  20 1
            39   28  34 1
            40   29  30 1
///
ENTRY       C08769                      Compound
NAME        Isobrucein A
FORMULA     C26H34O11
MASS        522.2101
REMARK
DBLINKS     CAS: 57629-50-2
            PubChem: 10962
            KNApSAcK: C00003717
            3DMET: B02394
            NIKKAJI: J40.237K
ATOM        37
            1   C1z C    -0.3931   -0.2759
            2   C1y C     0.3414    0.1379
            3   C1y C    -1.1138    0.1483
            4   C1y C    -0.3966   -1.1138
            5   C1x C    -0.6207    0.4103
            6   C1z C     0.3448    0.9759
            7   C1y C     1.0655   -0.2862
            8   C1z C    -1.8483   -0.2690
            9   C1y C    -1.1069    0.9897
            10  C1x C    -1.1207   -1.5379
            11  O7x O     0.3276   -1.5448
            12  O2x O    -0.2793    0.9655
            13  C1y C    -0.3793    1.4034
            14  C7a C     1.0690    1.3966
            15  C7x C     1.0586   -1.1310
            16  O7a O     1.8000    0.1276
            17  C1y C    -1.8517   -1.1103
            18  C1y C    -2.5724    0.1517
            19  C1a C    -1.8552    0.5724
            20  O1a O    -1.8414    1.4103
            21  O1a O    -0.3828    2.2483
            22  O7a O     1.8000    0.9759
            23  O6a O     1.0690    2.2414
            24  O6a O     1.7862   -1.5586
            25  C7a C     2.5207   -0.2897
            26  C2y C    -2.5724   -1.5345
            27  C5x C    -3.3034   -0.2690
            28  O1a O    -2.5793    0.9931
            29  C1a C     2.5276    1.3966
            30  C1b C     3.2483    0.1310
            31  O6a O     2.5207   -1.1345
            32  C2x C    -3.3034   -1.1103
            33  C1a C    -2.5690   -2.3759
            34  O5x O    -4.0310    0.1517
            35  C1c C     3.9759   -0.2897
            36  C1a C     4.7034    0.1310
            37  C1a C     3.9759   -1.1345
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Up
            20   13  21 1 #Down
            21   14  22 1
            22   14  23 2
            23   15  24 2
            24   16  25 1
            25   17  26 1
            26   18  27 1
            27   18  28 1 #Up
            28   22  29 1
            29   25  30 1
            30   25  31 2
            31   26  32 2
            32   26  33 1
            33   27  34 2
            34   30  35 1
            35   35  36 1
            36   35  37 1
            37    6  12 1 #Up
            38    9  13 1
            39   10  17 1
            40   11  15 1
            41   27  32 1
///
ENTRY       C08770                      Compound
NAME        Isobrucein B
FORMULA     C23H28O11
MASS        480.1632
REMARK
DBLINKS     CAS: 53663-03-9
            PubChem: 10963
            KNApSAcK: C00003718
            3DMET: B02395
            NIKKAJI: J20.706C
ATOM        34
            1   C1z C    -0.0103   -0.3172
            2   C1y C     0.7138    0.0931
            3   C1y C    -0.7241    0.1034
            4   C1y C    -0.0138   -1.1448
            5   C1x C    -0.4345    0.4138
            6   C1z C     0.7207    0.9241
            7   C1y C     1.4345   -0.3276
            8   C1z C    -1.4483   -0.3103
            9   C1y C    -0.7172    0.9345
            10  C1x C    -0.7310   -1.5621
            11  O7x O     0.7034   -1.5690
            12  O2x O    -0.1138    0.9276
            13  C1y C     0.0034    1.3448
            14  C7a C     1.4414    1.3414
            15  C7x C     1.4276   -1.1586
            16  O7a O     2.1552    0.0966
            17  C1y C    -1.4517   -1.1414
            18  C1y C    -2.1690    0.1069
            19  C1a C    -1.4552    0.5241
            20  O1a O    -1.4414    1.3552
            21  O1a O     0.0103    2.1793
            22  O7a O     2.1621    0.9276
            23  O6a O     1.4379    2.1759
            24  O6a O     2.1483   -1.5828
            25  C7a C     2.8759   -0.3103
            26  C2y C    -2.1690   -1.5586
            27  C5x C    -2.8931   -0.3103
            28  O1a O    -2.1655    0.9414
            29  C1a C     2.8793    1.3483
            30  C1a C     3.5897    0.1138
            31  O6a O     2.8828   -1.1414
            32  C2x C    -2.8931   -1.1414
            33  C1a C    -2.1655   -2.3931
            34  O5x O    -3.6103    0.1069
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Up
            20   13  21 1 #Down
            21   14  22 1
            22   14  23 2
            23   15  24 2
            24   16  25 1
            25   17  26 1
            26   18  27 1
            27   18  28 1 #Up
            28   22  29 1
            29   25  30 1
            30   25  31 2
            31   26  32 2
            32   26  33 1
            33   27  34 2
            34    6  12 1 #Up
            35    9  13 1
            36   10  17 1
            37   11  15 1
            38   27  32 1
///
ENTRY       C08771                      Compound
NAME        Neoquassin
FORMULA     C22H30O6
MASS        390.2042
REMARK
DBLINKS     CAS: 76-77-7
            PubChem: 10964
            LIPIDMAPS: LMPR0106110001
            KNApSAcK: C00003720
            3DMET: B05289
            NIKKAJI: J4.184J
ATOM        28
            1   C1z C     0.7379   -0.2517
            2   C1y C     0.0276    0.1655
            3   C1y C     0.7345   -1.0793
            4   C1y C     1.4586    0.1517
            5   C1a C     0.7310    0.5793
            6   C1z C    -0.6897   -0.2448
            7   C5x C     0.0345    0.9931
            8   C1x C     0.0207   -1.4931
            9   O2x O     1.4483   -1.5000
            10  C2y C     1.4655    0.9793
            11  C1x C     2.1759   -0.2621
            12  C1y C    -0.6931   -1.0724
            13  C5x C    -1.4069    0.1690
            14  C1a C    -0.7000    0.5862
            15  C2y C     0.7517    1.4000
            16  O5x O    -0.6793    1.4138
            17  C1y C     2.1690   -1.0897
            18  C1a C     2.1862    1.3897
            19  C1y C    -1.4069   -1.4897
            20  C2y C    -2.1276   -0.2448
            21  O5x O    -1.4069    0.9966
            22  O2a O     0.7586    2.2310
            23  O1a O     2.8828   -1.5138
            24  C2x C    -2.1276   -1.0724
            25  C1a C    -1.4069   -2.3207
            26  O2a O    -2.8448    0.1690
            27  C1a C     1.4724    2.6517
            28  C1a C    -3.5690   -0.2379
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    7  16 2
            16    9  17 1
            17   10  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 2
            21   15  22 1
            22   17  23 1
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   22  27 1
            27   26  28 1
            28    8  12 1
            29   10  15 2
            30   11  17 1
            31   20  24 2
///
ENTRY       C08772                      Compound
NAME        Nigakihemiacetal A
FORMULA     C22H34O7
MASS        410.2305
REMARK
DBLINKS     CAS: 30248-05-6
            PubChem: 10965
            KNApSAcK: C00003721
            3DMET: B05290
            NIKKAJI: J34.251C
ATOM        29
            1   C1y C    -0.0448    0.1241
            2   C1z C     0.6655   -0.2931
            3   C1z C    -0.7655   -0.2828
            4   C1y C    -0.0379    0.9517
            5   C1y C     1.3862    0.1138
            6   C1y C     0.6621   -1.1172
            7   C1a C     0.6552    0.5414
            8   C1y C    -0.7690   -1.1138
            9   C5x C    -1.4828    0.1276
            10  C1a C    -0.7724    0.5448
            11  C1y C     0.6793    1.3621
            12  O1a O    -0.7517    1.3759
            13  C1z C     1.3897    0.9414
            14  C1x C     2.1000   -0.3034
            15  C1x C    -0.0517   -1.5345
            16  O2x O     1.3724   -1.5379
            17  C1y C    -1.4828   -1.5310
            18  C2y C    -2.2000   -0.2828
            19  O5x O    -1.4897    0.9586
            20  O2a O     0.6862    2.1897
            21  C1a C     1.9759    1.5310
            22  O1a O     2.2207    0.9414
            23  C1y C     2.0931   -1.1310
            24  C2x C    -2.2000   -1.1138
            25  C1a C    -1.4897   -2.3586
            26  O2a O    -2.9207    0.1276
            27  C1a C     1.4069    2.5966
            28  O1a O     2.8103   -1.5517
            29  C1a C    -3.6448   -0.2759
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    4  12 1 #Down
            12    5  13 1
            13    5  14 1
            14    6  15 1
            15    6  16 1
            16    8  17 1
            17    9  18 1
            18    9  19 2
            19   11  20 1 #Up
            20   13  21 1 #Down
            21   13  22 1 #Up
            22   14  23 1
            23   17  24 1
            24   17  25 1 #Down
            25   18  26 1
            26   20  27 1
            27   23  28 1
            28   26  29 1
            29    8  15 1
            30   11  13 1
            31   16  23 1
            32   18  24 2
///
ENTRY       C08773                      Compound
NAME        Nomilin
FORMULA     C28H34O9
MASS        514.2203
REMARK
DBLINKS     CAS: 1063-77-0
            PubChem: 10966
            KNApSAcK: C00003722
            3DMET: B02396
            NIKKAJI: J82.297C
ATOM        37
            1   C1z C     1.1690   -0.2552
            2   C1z C     0.4552   -0.6724
            3   C1z C     1.1759    0.5655
            4   C1y C     1.8724   -0.6793
            5   O2x O     1.1517   -1.0828
            6   C1y C    -0.2621   -0.2517
            7   C5x C     0.4552   -1.5000
            8   C1a C     0.4483    0.1586
            9   C1y C     1.8897    0.9690
            10  C1x C     0.4621    0.9828
            11  C1a C     1.1724    1.3966
            12  C7x C     2.5897   -0.2724
            13  C1z C    -0.9793   -0.6724
            14  C1x C    -0.2552    0.5759
            15  C1x C    -0.2621   -1.9103
            16  O5x O     1.1759   -1.9103
            17  C8y C     1.9000    1.7931
            18  O7x O     2.6000    0.5517
            19  O6a O     3.3034   -0.6966
            20  C1y C    -0.9828   -1.5000
            21  C1y C    -1.6345   -0.1552
            22  C1a C    -0.9862    0.1586
            23  C8x C     1.2862    2.3448
            24  C8x C     2.6138    2.2138
            25  C1z C    -1.6310   -2.0172
            26  C1x C    -2.4448   -0.3414
            27  O7a O    -1.6379    0.6759
            28  C8x C     1.6172    3.1000
            29  O2x O     2.4379    3.0207
            30  O7x O    -2.4414   -1.8379
            31  C1a C    -1.2172   -2.7310
            32  C1a C    -2.0483   -2.7310
            33  C7x C    -2.7966   -1.0897
            34  C7a C    -2.0517    1.3931
            35  O6a O    -3.6276   -1.0931
            36  C1a C    -1.6448    2.1103
            37  O6a O    -2.8828    1.3897
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    3  11 1 #Down
            11    4  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 2
            16    9  17 1 #Down
            17    9  18 1
            18   12  19 2
            19   13  20 1
            20   13  21 1
            21   13  22 1 #Up
            22   17  23 1
            23   17  24 2
            24   20  25 1
            25   21  26 1
            26   21  27 1 #Down
            27   23  28 2
            28   24  29 1
            29   25  30 1
            30   25  31 1
            31   25  32 1
            32   26  33 1
            33   27  34 1
            34   33  35 2
            35   34  36 1
            36   34  37 2
            37    4   5 1 #Up
            38   10  14 1
            39   12  18 1
            40   15  20 1
            41   28  29 1
            42   30  33 1
///
ENTRY       C08774                      Compound
NAME        (Z)-2-Decene-4,6,8-triynoic acid methylester
FORMULA     C11H8O2
MASS        172.0524
DBLINKS     CAS: 2739-57-3
            PubChem: 10967
            KNApSAcK: C00000158
            NIKKAJI: J711.147I
ATOM        13
            1   C2b C    -2.1379    0.1379
            2   C2b C    -1.7138   -0.5966
            3   C7a C    -1.7586    0.8345
            4   C3b C    -0.8690   -0.6000
            5   O7a O    -2.1655    1.5069
            6   O6a O    -0.9655    0.8483
            7   C3b C    -0.0207   -0.6000
            8   C1a C    -2.9586    1.4966
            9   C3b C     0.8276   -0.6000
            10  C3b C     1.6724   -0.6034
            11  C3b C     2.5207   -0.6069
            12  C3b C     3.3655   -0.6069
            13  C1a C     4.2138   -0.6103
BOND        12
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 3
            7     5   8 1
            8     7   9 1
            9     9  10 3
            10   10  11 1
            11   11  12 3
            12   12  13 1
///
ENTRY       C08775                      Compound
NAME        Obacunone
FORMULA     C26H30O7
MASS        454.1992
REMARK
DBLINKS     CAS: 751-03-1
            PubChem: 10968
            KNApSAcK: C00003723
            3DMET: B02397
            NIKKAJI: J37.085A
ATOM        33
            1   C2x C    30.4070  -28.0764
            2   C7x C    30.4070  -29.4898
            3   C1y C    32.8550  -29.4898
            4   C1z C    32.8550  -28.0764
            5   C2x C    31.6310  -27.3697
            6   C1x C    34.0790  -30.1964
            7   C5x C    35.3030  -29.4898
            8   C1z C    35.3030  -28.0764
            9   C1y C    34.0790  -27.3697
            10  C1z C    36.5270  -27.3697
            11  C1z C    36.5270  -25.9563
            12  C1x C    35.3030  -25.2496
            13  C1x C    34.0790  -25.9563
            14  C1y C    37.7510  -28.0764
            15  C7x C    38.9750  -27.3697
            16  O7x O    38.9750  -25.9563
            17  C1y C    37.7510  -25.2496
            18  C8y C    37.7510  -23.8363
            19  C8x C    38.8980  -23.0029
            20  O2x O    38.4599  -21.6545
            21  C8x C    37.0421  -21.6545
            22  C8x C    36.6039  -23.0029
            23  O6a O    40.1861  -28.0690
            24  O2x O    36.5270  -28.7830
            25  C1a C    35.3030  -26.6630
            26  C1a C    32.8550  -26.6630
            27  O5x O    36.5270  -30.1964
            28  C1z C    32.3603  -29.9844
            29  O7x O    31.2261  -30.3269
            30  C1a C    32.7688  -31.6808
            31  C1a C    31.9460  -31.6785
            32  O6a O    29.0433  -29.8617
            33  C1a C    36.5270  -24.5430
BOND        38
            1     1   2 1
            2     3   4 1
            3     4   5 1
            4     1   5 2
            5     3   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     4   9 1
            10    8  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    9  13 1
            15   10  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   11  17 1
            20   17  18 1 #Down
            21   18  19 2
            22   19  20 1
            23   20  21 1
            24   21  22 2
            25   18  22 1
            26   15  23 2
            27   10  24 1 #Up
            28   14  24 1 #Up
            29    8  25 1 #Up
            30    4  26 1 #Up
            31    7  27 2
            32    3  28 1
            33   28  29 1
            34   28  30 1
            35   28  31 1
            36    2  29 1
            37    2  32 2
            38   11  33 1 #Down
///
ENTRY       C08776                      Compound
NAME        Picrasin C;
            Nigakilactone J;
            Quassin
FORMULA     C23H34O7
MASS        422.2305
REMARK
DBLINKS     CAS: 33804-89-6
            PubChem: 10969
            KNApSAcK: C00003724
            3DMET: B02398
            NIKKAJI: J34.258K
ATOM        30
            1   C1z C    28.8167  -22.2192
            2   C1y C    27.6094  -21.5077
            3   C1y C    30.0354  -21.5251
            4   C1y C    28.8108  -23.6130
            5   C1a C    28.8050  -20.8778
            6   C1z C    26.3905  -22.2075
            7   C1y C    27.5511  -20.1079
            8   C1y C    30.0471  -20.1255
            9   C1x C    31.2486  -22.2366
            10  C1x C    27.5978  -24.3128
            11  O7x O    30.0180  -24.3187
            12  C1y C    26.3846  -23.6072
            13  C5x C    25.1833  -21.5019
            14  C1a C    26.3789  -20.8021
            15  C1y C    28.8399  -19.4198
            16  O7a O    27.6152  -18.7025
            17  C1a C    31.2660  -19.4374
            18  C7x C    31.2369  -23.6363
            19  C1y C    25.1833  -24.3071
            20  C1y C    23.9701  -22.2075
            21  O5x O    25.1833  -20.0963
            22  O2a O    28.8515  -18.0201
            23  C7a C    26.4022  -18.0026
            24  O6a O    32.4442  -24.3421
            25  C1x C    23.9701  -23.6072
            26  C1a C    25.1833  -25.7068
            27  O1a O    22.7571  -21.5019
            28  C1a C    30.0704  -17.3261
            29  C1a C    25.1890  -18.7025
            30  O6a O    26.4022  -16.6029
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Down
            11    6  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    7  16 1 #Down
            16    8  17 1 #Down
            17    9  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 2
            21   15  22 1 #Up
            22   16  23 1
            23   18  24 2
            24   19  25 1
            25   19  26 1 #Down
            26   20  27 1 #Down
            27   22  28 1
            28   23  29 1
            29   23  30 2
            30    8  15 1
            31   10  12 1
            32   11  18 1
            33   20  25 1
///
ENTRY       C08777                      Compound
NAME        Quassimarin
FORMULA     C26H34O11
MASS        522.2101
REMARK
DBLINKS     CAS: 59938-97-5
            PubChem: 10970
            KNApSAcK: C00003725
            3DMET: B02399
            NIKKAJI: J1.550.050F
ATOM        37
            1   C1z C    -0.5759   -0.3345
            2   C1y C     0.1586    0.0793
            3   C1y C    -1.2966    0.0897
            4   C1y C    -0.5793   -1.1724
            5   C1x C    -0.6655    0.3586
            6   C1z C     0.1655    0.9172
            7   C1y C     0.8828   -0.3448
            8   C1z C    -2.0276   -0.3276
            9   C1y C    -1.2897    0.9310
            10  C1x C    -1.3035   -1.5966
            11  O7x O     0.1483   -1.6035
            12  O2x O    -0.4103    0.9138
            13  C1y C    -0.5621    1.3448
            14  C1a C     0.8897    1.3448
            15  C7x C     0.8759   -1.1897
            16  O7a O     1.6172    0.0690
            17  C1y C    -2.0310   -1.1690
            18  C1y C    -2.7517    0.0931
            19  C1a C    -2.0379    0.5138
            20  O1a O    -2.0172    1.3552
            21  O1a O    -0.5655    2.1897
            22  O6a O     1.6035   -1.6172
            23  C7a C     2.3379   -0.3448
            24  C2y C    -2.7517   -1.5931
            25  C5x C    -3.4862   -0.3276
            26  O1a O    -2.7517    0.9345
            27  C1c C     3.0690    0.0759
            28  O6a O     2.3345   -1.1897
            29  C2x C    -3.4862   -1.1690
            30  C1a C    -2.7517   -2.4345
            31  O5x O    -4.2138    0.0931
            32  O7a O     3.0621    0.9172
            33  C1b C     3.7931   -0.3414
            34  C7a C     3.7897    1.3379
            35  C1a C     4.5207    0.0828
            36  C1a C     4.5172    0.9241
            37  O6a O     3.7862    2.1828
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Up
            20   13  21 1 #Down
            21   15  22 2
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 1 #Up
            26   23  27 1
            27   23  28 2
            28   24  29 2
            29   24  30 1
            30   25  31 2
            31   27  32 1 #Down
            32   27  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 2
            37    6  12 1 #Up
            38    9  13 1
            39   10  17 1
            40   11  15 1
            41   25  29 1
///
ENTRY       C08778                      Compound
NAME        Quassin;
            Nigakilactone D
FORMULA     C22H28O6
MASS        388.1886
REMARK
COMMENT     Quassinoids
DBLINKS     CAS: 76-78-8
            PubChem: 10971
            LIPIDMAPS: LMPR0106110002
            KNApSAcK: C00003726
            3DMET: B02400
            NIKKAJI: J13.927K
ATOM        28
            1   C1z C     0.7414   -0.2517
            2   C1y C     0.0276    0.1655
            3   C1y C     0.7379   -1.0759
            4   C1y C     1.4586    0.1517
            5   C1a C     0.7345    0.5793
            6   C1z C    -0.6931   -0.2448
            7   C5x C     0.0345    0.9931
            8   C1x C     0.0207   -1.4931
            9   O7x O     1.4483   -1.5000
            10  C2y C     1.4655    0.9793
            11  C1x C     2.1759   -0.2621
            12  C1y C    -0.6966   -1.0724
            13  C5x C    -1.4069    0.1690
            14  C1a C    -0.7000    0.5862
            15  C2y C     0.7552    1.4034
            16  O5x O    -0.6793    1.4138
            17  C7x C     2.1655   -1.0897
            18  C1a C     2.1862    1.3897
            19  C1y C    -1.4069   -1.4897
            20  C2y C    -2.1276   -0.2448
            21  O5x O    -1.4069    0.9966
            22  O2a O     0.7621    2.2310
            23  O6a O     2.8828   -1.5138
            24  C2x C    -2.1276   -1.0724
            25  C1a C    -1.4069   -2.3207
            26  O2a O    -2.8483    0.1690
            27  C1a C     1.4724    2.6517
            28  C1a C    -3.5655   -0.2448
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    7  16 2
            16    9  17 1
            17   10  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 2
            21   15  22 1
            22   17  23 2
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   22  27 1
            27   26  28 1
            28    8  12 1
            29   10  15 2
            30   11  17 1
            31   20  24 2
///
ENTRY       C08779                      Compound
NAME        Rutaevin
FORMULA     C26H30O9
MASS        486.189
REMARK
DBLINKS     CAS: 33237-37-5
            PubChem: 10972
            KNApSAcK: C00003727
            3DMET: B02401
            NIKKAJI: J37.128I
ATOM        35
            1   C1z C     0.8517   -0.2310
            2   C1z C     0.1379   -0.6448
            3   C1z C     0.8621    0.5931
            4   C1y C     1.5621   -0.6517
            5   O2x O     0.8448   -1.0552
            6   C1y C    -0.5759   -0.2276
            7   C1y C     0.1414   -1.4724
            8   C1a C     0.1345    0.1862
            9   C1y C     1.5793    0.9966
            10  C1x C     0.1483    1.0103
            11  C1a C     0.8586    1.4241
            12  C7x C     2.2759   -0.2448
            13  C1z C    -1.2966   -0.6379
            14  C1x C    -0.5690    0.6034
            15  C5x C    -0.5759   -1.8828
            16  O1a O     0.8586   -1.8828
            17  C8y C     1.5759    1.8207
            18  O7x O     2.2862    0.5793
            19  O6a O     2.9931   -0.6690
            20  C1y C    -1.2552   -1.4655
            21  C1y C    -2.0966   -0.4241
            22  C1x C    -0.7138   -0.0483
            23  O5x O    -0.5724   -2.7138
            24  C8x C     0.9586    2.3724
            25  C8x C     2.2897    2.2414
            26  C1z C    -2.0310   -1.7621
            27  O2x O    -2.5517   -1.1172
            28  C1x C    -2.3241    0.3759
            29  O7x O    -0.9310    0.7552
            30  C8x C     1.2931    3.1276
            31  O2x O     2.1138    3.0448
            32  C1a C    -1.8241   -2.5586
            33  C1a C    -2.7552   -2.1724
            34  C7x C    -1.7345    0.9655
            35  O6a O    -1.9517    1.7690
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    3  11 1 #Down
            11    4  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    9  17 1 #Down
            17    9  18 1
            18   12  19 2
            19   13  20 1
            20   13  21 1
            21   13  22 1 #Up
            22   15  23 2
            23   17  24 1
            24   17  25 2
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   22  29 1
            29   24  30 2
            30   25  31 1
            31   26  32 1
            32   26  33 1
            33   28  34 1
            34   34  35 2
            35    4   5 1 #Up
            36   10  14 1
            37   12  18 1
            38   15  20 1
            39   26  27 1
            40   29  34 1
            41   30  31 1
///
ENTRY       C08780                      Compound
NAME        Salannin
FORMULA     C34H44O9
MASS        596.2985
REMARK
DBLINKS     CAS: 992-20-1
            PubChem: 10973
            KNApSAcK: C00003728
            3DMET: B02402
            NIKKAJI: J16.356B
ATOM        43
            1   C1z C     0.8897   -0.4586
            2   C1y C     0.1759   -0.0448
            3   C1y C     0.8862   -1.2724
            4   C2y C     1.6690   -0.2138
            5   C1a C     0.8759    0.3621
            6   C1z C    -0.5345   -0.4517
            7   C1b C     0.1690    0.7724
            8   C1y C     0.1724   -1.6759
            9   O2x O     1.6621   -1.5276
            10  C1y C     2.1414   -0.8690
            11  C2y C     2.1448    0.4448
            12  C1y C    -0.5345   -1.2724
            13  C1y C    -1.2345   -0.0414
            14  C1a C    -0.5414    0.3690
            15  C7a C     0.8724    1.1862
            16  O2x O    -0.0517   -2.4793
            17  C1x C     2.9172   -0.6207
            18  C1y C     2.9172    0.1931
            19  C1a C     2.1379    1.2793
            20  C1z C    -1.2379   -1.6759
            21  C1x C    -1.9483   -0.4517
            22  O7a O    -1.2448    0.7724
            23  O7a O     0.8655    2.0207
            24  O6a O     1.5931    0.7724
            25  C1x C    -1.0276   -2.4793
            26  C8y C     3.3310    0.9172
            27  C1y C    -1.9483   -1.2724
            28  C1a C    -1.9517   -2.0793
            29  C7a C    -1.9517    1.1828
            30  C1a C     1.5793    2.4448
            31  C8x C     3.0724    1.7069
            32  C8x C     4.1586    0.9172
            33  O7a O    -2.6586   -1.6759
            34  C2c C    -2.6586    0.7724
            35  O6a O    -1.9517    2.0000
            36  C8x C     3.7448    2.1966
            37  O2x O     4.4103    1.7069
            38  C7a C    -3.3655   -1.2655
            39  C2b C    -3.3655    1.1828
            40  C1a C    -2.6621   -0.0414
            41  C1a C    -4.0724   -1.6690
            42  O6a O    -3.3655   -0.4483
            43  C1a C    -4.0724    0.7724
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    8  16 1
            16   10  17 1
            17   11  18 1
            18   11  19 1
            19   12  20 1
            20   13  21 1
            21   13  22 1 #Down
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   18  26 1 #Down
            26   20  27 1
            27   20  28 1 #Up
            28   22  29 1
            29   23  30 1
            30   26  31 1
            31   26  32 2
            32   27  33 1 #Down
            33   29  34 1
            34   29  35 2
            35   31  36 2
            36   32  37 1
            37   33  38 1
            38   34  39 2
            39   34  40 1
            40   38  41 1
            41   38  42 2
            42   39  43 1
            43    8  12 1
            44    9  10 1
            45   17  18 1
            46   20  25 1
            47   21  27 1
            48   36  37 1
///
ENTRY       C08781                      Compound
NAME        Samaderin A
FORMULA     C18H18O6
MASS        330.1103
REMARK
DBLINKS     CAS: 64364-76-7
            PubChem: 10974
            KNApSAcK: C00003729
            3DMET: B02403
            NIKKAJI: J2.258.091D
ATOM        24
            1   C1z C     0.5172   -0.3690
            2   C1y C    -0.2069    0.0552
            3   C1y C     1.2448    0.0448
            4   C1x C     0.2966    0.3138
            5   C5x C     0.5207   -1.2069
            6   C1z C    -0.9310   -0.3621
            7   C1y C    -0.2034    0.8931
            8   C1z C     1.2517    0.8862
            9   C7x C     1.8414    0.6552
            10  O2x O     0.6379    0.8241
            11  C2x C    -0.2069   -1.6310
            12  O5x O     1.2483   -1.6276
            13  C2y C    -0.9379   -1.2069
            14  C5x C    -1.7345   -0.0966
            15  C1a C    -0.9448    0.4793
            16  C1y C     0.5276    1.3103
            17  O1a O    -0.9276    1.3207
            18  C1a C     1.9759    1.3138
            19  O7x O     1.3379    1.5345
            20  O6a O     2.6828    0.6552
            21  C2y C    -1.7448   -1.4621
            22  C2x C    -2.2345   -0.7759
            23  O5x O    -1.9897    0.7103
            24  C1a C    -2.0138   -2.2655
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Up
            15    7  16 1
            16    7  17 1 #Up
            17    8  18 1
            18    9  19 1
            19    9  20 2
            20   13  21 1
            21   14  22 1
            22   14  23 2
            23   21  24 1
            24    8  10 1 #Up
            25    8  16 1
            26   11  13 2
            27   16  19 1 #Down
            28   21  22 2
///
ENTRY       C08782                      Compound
NAME        Sergeolide
FORMULA     C25H28O11
MASS        504.1632
REMARK
DBLINKS     CAS: 82290-17-3
            PubChem: 10975
            KNApSAcK: C00003730
            3DMET: B02404
            NIKKAJI: J2.767.141A
ATOM        36
            1   C1z C     0.2793   -0.2000
            2   C1y C     0.9966    0.2034
            3   C1y C    -0.4276    0.2172
            4   C1y C     0.2759   -1.0207
            5   C1x C     0.0552    0.4724
            6   C1z C     1.0035    1.0276
            7   C1y C     1.7103   -0.2138
            8   C1z C    -1.1448   -0.1931
            9   C1y C    -0.4207    1.0379
            10  C1x C    -0.4345   -1.4345
            11  O7x O     0.9862   -1.4414
            12  O2x O     0.3069    1.0207
            13  C1y C     0.2931    1.4448
            14  C7a C     1.7138    1.4414
            15  C7x C     1.7035   -1.0345
            16  O7a O     2.4241    0.1931
            17  C1y C    -1.1483   -1.0172
            18  C2x C    -1.8552    0.2207
            19  C1a C    -1.1517    0.6310
            20  O1a O    -1.1379    1.4517
            21  O1a O     0.3000    2.2690
            22  O7a O     2.4276    1.0276
            23  O6a O     1.7103    2.2655
            24  O6a O     2.4103   -1.4483
            25  C7a C     3.1310   -0.2207
            26  C1y C    -1.8552   -1.4310
            27  C2y C    -2.5724   -0.1897
            28  C1a C     3.1379    1.4448
            29  C1a C     3.8483    0.1828
            30  O6a O     3.1276   -1.0483
            31  C2y C    -2.5724   -1.0172
            32  C1a C    -1.8552   -2.2552
            33  O7x O    -3.3586    0.0655
            34  C2x C    -3.3586   -1.2724
            35  C7x C    -3.8448   -0.6034
            36  O6a O    -4.6690   -0.6034
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Up
            20   13  21 1 #Down
            21   14  22 1
            22   14  23 2
            23   15  24 2
            24   16  25 1
            25   17  26 1
            26   18  27 2
            27   22  28 1
            28   25  29 1
            29   25  30 2
            30   26  31 1
            31   26  32 1 #Down
            32   27  33 1
            33   31  34 2
            34   33  35 1
            35   35  36 2
            36    6  12 1 #Up
            37    9  13 1
            38   10  17 1
            39   11  15 1
            40   27  31 1
            41   34  35 1
///
ENTRY       C08783                      Compound
NAME        Simalikilactone D
FORMULA     C25H34O9
MASS        478.2203
REMARK
DBLINKS     CAS: 35321-80-3
            PubChem: 10976
            KNApSAcK: C00003731
            3DMET: B02405
            NIKKAJI: J1.550.051D
ATOM        34
            1   C1z C    -0.2103   -0.2069
            2   C1y C     0.5207    0.2069
            3   C1y C    -0.9310    0.2172
            4   C1y C    -0.2138   -1.0448
            5   C1x C    -0.4793    0.4828
            6   C1z C     0.5276    1.0448
            7   C1y C     1.2483   -0.2172
            8   C1z C    -1.6655   -0.2000
            9   C1y C    -0.9241    1.0586
            10  C1x C    -0.9379   -1.4690
            11  O7x O     0.5103   -1.4759
            12  O2x O    -0.1379    1.0379
            13  C1y C    -0.1966    1.4724
            14  C1a C     1.2586    1.4621
            15  C7x C     1.2414   -1.0621
            16  O7a O     1.9724    0.2103
            17  C1y C    -1.6690   -1.0414
            18  C1y C    -2.3897    0.2207
            19  C1a C    -1.6724    0.6414
            20  O1a O    -1.6586    1.4793
            21  O1a O    -0.1897    2.3138
            22  O6a O     1.9655   -1.4897
            23  C7a C     2.7034   -0.2034
            24  C2y C    -2.3897   -1.4655
            25  C5x C    -3.1241   -0.2000
            26  O1a O    -2.3897    1.0621
            27  C1c C     3.4276    0.2207
            28  O6a O     2.7103   -1.0448
            29  C2x C    -3.1241   -1.0414
            30  C1a C    -2.3862   -2.3069
            31  O5x O    -3.8483    0.2207
            32  C1b C     4.1552   -0.1897
            33  C1a C     3.4207    1.0621
            34  C1a C     4.8828    0.2345
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Up
            16    8  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Up
            20   13  21 1 #Down
            21   15  22 2
            22   16  23 1
            23   17  24 1
            24   18  25 1
            25   18  26 1 #Up
            26   23  27 1
            27   23  28 2
            28   24  29 2
            29   24  30 1
            30   25  31 2
            31   27  32 1
            32   27  33 1 #Down
            33   32  34 1
            34    6  12 1 #Up
            35    9  13 1
            36   10  17 1
            37   11  15 1
            38   25  29 1
///
ENTRY       C08784                      Compound
NAME        Soularubinone
FORMULA     C25H34O10
MASS        494.2152
REMARK
DBLINKS     CAS: 74156-49-3
            PubChem: 10977
            KNApSAcK: C00003732
            3DMET: B02406
            NIKKAJI: J1.650.841A
ATOM        35
            1   C1z C    -0.3793   -0.1241
            2   C1y C    -1.1000    0.3000
            3   C1y C     0.3517    0.2897
            4   C1y C    -0.3828   -0.9621
            5   C1x C    -0.1828    0.5207
            6   C1z C    -1.8345   -0.1172
            7   C1z C    -1.0931    1.1379
            8   C1y C     1.0793   -0.1379
            9   C1y C     0.3586    1.1276
            10  C1x C    -1.1069   -1.3862
            11  O7x O     0.3414   -1.3931
            12  O2x O    -0.4379    1.1586
            13  C1y C    -1.8379   -0.9586
            14  C1y C    -2.5586    0.3034
            15  C1a C    -1.8414    0.7241
            16  C1y C    -0.3655    1.5517
            17  O1a O    -1.8310    1.5621
            18  C7x C     1.0690   -0.9793
            19  O7a O     1.8035    0.2897
            20  C1a C     1.0897    1.5414
            21  C2y C    -2.5586   -1.3862
            22  C5x C    -3.2931   -0.1172
            23  O1a O    -2.5586    1.1448
            24  O1a O    -0.3586    2.3931
            25  O6a O     1.7966   -1.4069
            26  C7a C     2.5276   -0.1310
            27  C2x C    -3.2931   -0.9586
            28  C1a C    -2.5586   -2.2276
            29  O5x O    -4.0172    0.3034
            30  C1b C     3.2586    0.2897
            31  O6a O     2.5241   -0.9759
            32  C1d C     3.9828   -0.1310
            33  C1a C     4.7138    0.2897
            34  C1a C     3.9793   -0.9759
            35  O1a O     4.7138   -0.5517
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Up
            15    7  16 1
            16    7  17 1
            17    8  18 1
            18    8  19 1 #Up
            19    9  20 1 #Down
            20   13  21 1
            21   14  22 1
            22   14  23 1 #Up
            23   16  24 1 #Down
            24   18  25 2
            25   19  26 1
            26   21  27 2
            27   21  28 1
            28   22  29 2
            29   26  30 1
            30   26  31 2
            31   30  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 1
            35    7  12 1 #Up
            36    9  16 1
            37   10  13 1
            38   11  18 1
            39   22  27 1
///
ENTRY       C08785                      Compound
NAME        Toonacilin
FORMULA     C31H38O9
MASS        554.2516
REMARK
DBLINKS     CAS: 66610-71-7
            PubChem: 10978
            KNApSAcK: C00003733
            3DMET: B02407
            NIKKAJI: J152.130F
ATOM        40
            1   C1z C     0.9793   -0.2345
            2   C1z C     0.9828    0.6000
            3   C1y C     1.7724   -0.4897
            4   C2y C     0.2517   -0.6483
            5   O2x O     1.1966   -1.0414
            6   C1y C     0.2517    1.0276
            7   C1y C     1.7759    0.8621
            8   C1a C     0.9724    1.4414
            9   C1x C     2.2655    0.1897
            10  C1y C    -0.4690   -0.2345
            11  C2a C     0.2517   -1.4828
            12  C1y C    -0.4690    0.6034
            13  O7a O     0.2552    1.8690
            14  C8y C     2.2069    1.5655
            15  C1z C    -1.1966   -0.6448
            16  O7a O    -1.1931    1.0276
            17  C7a C     0.9793    2.2759
            18  C8x C     1.8828    2.3448
            19  C8x C     3.0414    1.6517
            20  C1y C    -1.1931   -1.4828
            21  C2x C    -1.9276   -0.2310
            22  C1a C    -1.2000    0.1966
            23  C7a C    -1.1931    1.8621
            24  C1a C     0.9828    3.1103
            25  O6a O     1.6172    1.9035
            26  C8x C     2.5138    2.8897
            27  O2x O     3.2276    2.4586
            28  C1z C    -1.9241   -1.9069
            29  C1b C    -0.4690   -1.9035
            30  C2x C    -2.6517   -0.6448
            31  C1a C    -1.9138    2.2759
            32  O6a O    -0.4690    2.2724
            33  C5x C    -2.6517   -1.4828
            34  C1a C    -2.2655   -2.5448
            35  C1a C    -1.6793   -2.5448
            36  C7a C    -0.4690   -2.7345
            37  O5x O    -3.3793   -1.9069
            38  O7a O     0.2483   -3.1448
            39  O6a O    -1.1897   -3.1483
            40  C1a C     0.2483   -3.9793
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Down
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    6  13 1 #Down
            13    7  14 1 #Down
            14   10  15 1
            15   12  16 1 #Down
            16   13  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   16  23 1
            23   17  24 1
            24   17  25 2
            25   18  26 2
            26   19  27 1
            27   20  28 1
            28   20  29 1 #Up
            29   21  30 2
            30   23  31 1
            31   23  32 2
            32   28  33 1
            33   28  34 1
            34   28  35 1
            35   29  36 1
            36   33  37 2
            37   36  38 1
            38   36  39 2
            39   38  40 1
            40    3   5 1 #Up
            41    7   9 1
            42   10  12 1
            43   26  27 1
            44   30  33 1
///
ENTRY       C08786                      Compound
NAME        Trichilin A
FORMULA     C35H46O13
MASS        674.2938
REMARK
DBLINKS     CAS: 77182-69-5
            PubChem: 10979
            KNApSAcK: C00003734
            3DMET: B02408
            NIKKAJI: J934.468C
ATOM        48
            1   C1z C     2.0759    0.3724
            2   C1z C     1.4000   -0.0241
            3   C1z C     2.1000    1.1586
            4   C1y C     2.8103    0.1103
            5   O2x O     2.2207   -0.3966
            6   C1y C     0.7172    0.3724
            7   C1y C     1.4000   -0.8172
            8   C1a C     1.3931    0.7724
            9   C1y C     2.8448    1.3724
            10  C1y C     1.4138    1.5586
            11  C1a C     2.0931    1.9448
            12  C1x C     3.2897    0.7345
            13  C1z C     0.0345   -0.0138
            14  C5x C     0.7241    1.1690
            15  C1x C     0.7103   -1.2069
            16  O1a O     2.0897   -1.2138
            17  C8y C     3.1172    2.1414
            18  O1a O     1.4207    2.3483
            19  C1y C     0.0310   -0.8103
            20  C1y C    -0.6552    0.3759
            21  C1x C     0.0241    0.7759
            22  O5x O     0.0448    1.5690
            23  C8x C     2.6586    2.8207
            24  C8x C     3.9034    2.3793
            25  C1z C    -0.6552   -1.2034
            26  C1y C    -1.3448   -0.0138
            27  O1a O    -0.6586    1.1759
            28  O2x O    -0.9241   -0.3207
            29  C8x C     3.1552    3.4655
            30  O2x O     3.9241    3.1966
            31  C1y C    -1.3448   -0.8103
            32  C1y C    -0.9103   -1.9345
            33  C1a C    -0.4448   -1.9931
            34  O7a O    -2.0310    0.3759
            35  O7a O    -2.0310   -1.2069
            36  O7a O    -1.7448   -2.1414
            37  C7a C    -2.0379    1.1931
            38  C7a C    -2.7414   -0.7966
            39  C7a C    -2.1517   -2.8448
            40  C1a C    -2.7552    1.5931
            41  O6a O    -1.3379    1.6069
            42  C1a C    -3.4483   -1.2034
            43  O6a O    -2.7379    0.0207
            44  C1c C    -2.9655   -2.8448
            45  O6a O    -1.7448   -3.5552
            46  C1b C    -3.3759   -3.5552
            47  C1a C    -3.3724   -2.1379
            48  C1a C    -4.1862   -3.5552
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    3  11 1 #Down
            11    4  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 1 #Down
            16    9  17 1 #Down
            17   10  18 1 #Up
            18   13  19 1
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 2
            22   17  23 1
            23   17  24 2
            24   19  25 1
            25   20  26 1
            26   20  27 1 #Down
            27   21  28 1
            28   23  29 2
            29   24  30 1
            30   25  31 1
            31   25  32 1 #Up
            32   25  33 1 #Down
            33   26  34 1 #Down
            34   31  35 1 #Down
            35   32  36 1
            36   34  37 1
            37   35  38 1
            38   36  39 1
            39   37  40 1
            40   37  41 2
            41   38  42 1
            42   38  43 2
            43   39  44 1
            44   39  45 2
            45   44  46 1
            46   44  47 1 #Up
            47   46  48 1
            48    4   5 1 #Up
            49    9  12 1
            50   10  14 1
            51   15  19 1
            52   26  31 1
            53   28  32 1
            54   29  30 1
///
ENTRY       C08787                      Compound
NAME        Undulatone
FORMULA     C27H34O11
MASS        534.2101
REMARK
DBLINKS     CAS: 70993-77-0
            PubChem: 10980
            KNApSAcK: C00003735
            3DMET: B02409
            NIKKAJI: J20.169C
ATOM        38
            1   C1z C     0.1379    0.4483
            2   C1y C    -0.5897    0.8759
            3   C1y C     0.1310   -0.3897
            4   C1y C     0.8655    0.8621
            5   C1x C     0.4172    1.1414
            6   C1z C    -1.3172    0.4586
            7   C1z C    -0.5828    1.7138
            8   C1y C    -0.5966   -0.8069
            9   O7x O     0.8552   -0.8138
            10  C1y C     1.5931    0.4379
            11  C1y C     0.8724    1.7035
            12  O2x O    -0.0103    1.6483
            13  C1y C    -1.3207   -0.3828
            14  C1y C    -2.0483    0.8793
            15  C1a C    -1.3241    1.3000
            16  C1y C     0.1483    2.1276
            17  O1a O    -1.3517    2.0035
            18  O7a O    -0.6034   -1.6483
            19  C7x C     1.5862   -0.4000
            20  O7a O     2.3241    0.8517
            21  C1a C     1.6069    2.1172
            22  C2y C    -2.0483   -0.8069
            23  C5x C    -2.7759    0.4586
            24  O1a O    -2.0448    1.7207
            25  O1a O     0.1448    2.9793
            26  C7a C     0.1103   -2.0655
            27  O6a O     2.3103   -0.8276
            28  C7a C     3.0483    0.4310
            29  C2x C    -2.7759   -0.3828
            30  C1a C    -2.0448   -1.6483
            31  O5x O    -3.5069    0.8793
            32  C2c C     0.1034   -2.8931
            33  O6a O     0.8276   -1.6586
            34  C1a C     3.7793    0.8483
            35  O6a O     3.0448   -0.4103
            36  C2b C     0.8138   -3.3103
            37  C1a C    -0.6172   -3.3000
            38  C1a C     0.8069   -4.1345
BOND        42
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Up
            15    7  16 1
            16    7  17 1
            17    8  18 1 #Down
            18    9  19 1
            19   10  20 1 #Up
            20   11  21 1 #Down
            21   13  22 1
            22   14  23 1
            23   14  24 1 #Up
            24   16  25 1 #Down
            25   18  26 1
            26   19  27 2
            27   20  28 1
            28   22  29 2
            29   22  30 1
            30   23  31 2
            31   26  32 1
            32   26  33 2
            33   28  34 1
            34   28  35 2
            35   32  36 2
            36   32  37 1
            37   36  38 1
            38    7  12 1 #Up
            39    8  13 1
            40   10  19 1
            41   11  16 1
            42   23  29 1
///
ENTRY       C08788                      Compound
NAME        Zapoterin
FORMULA     C26H30O8
MASS        470.1941
REMARK
DBLINKS     CAS: 23885-43-0
            PubChem: 10981
            KNApSAcK: C00003736
            3DMET: B02410
            NIKKAJI: J126.741H
ATOM        34
            1   C1z C     0.9483   -0.1069
            2   C1z C     0.2310   -0.5241
            3   C1y C     1.6621   -0.5310
            4   C1z C     0.9586    0.7172
            5   O2x O     0.9414   -0.9379
            6   C1y C    -0.4862   -0.1034
            7   C5x C     0.2310   -1.3552
            8   C1a C     0.2241    0.3103
            9   C7x C     2.3828   -0.1241
            10  C1y C     1.6793    1.1241
            11  C1x C     0.2379    1.1379
            12  C1a C     0.9517    1.5552
            13  C1z C    -1.2103   -0.5207
            14  C1y C    -0.4793    0.7276
            15  C1x C    -0.4862   -1.7724
            16  O5x O     0.9552   -1.7690
            17  O7x O     2.3931    0.7034
            18  O6a O     3.0966   -0.5483
            19  C8y C     1.6897    1.9552
            20  C1y C    -1.2103   -1.3552
            21  C2x C    -1.9310   -0.1034
            22  C1a C    -1.2138    0.3103
            23  O1a O    -1.2000    1.1483
            24  C8x C     1.0724    2.5103
            25  C8x C     2.4069    2.3724
            26  C1z C    -1.7966   -1.9379
            27  C2x C    -2.6069   -0.2828
            28  C8x C     1.4000    3.2690
            29  O2x O     2.2276    3.1862
            30  O7x O    -2.6000   -1.7241
            31  C1a C    -2.2172   -2.6586
            32  C1a C    -1.3828   -2.6586
            33  C7x C    -3.0172   -1.0035
            34  O6a O    -3.8517   -1.0000
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Down
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    7  16 2
            16    9  17 1
            17    9  18 2
            18   10  19 1 #Down
            19   13  20 1
            20   13  21 1
            21   13  22 1 #Up
            22   14  23 1 #Up
            23   19  24 1
            24   19  25 2
            25   20  26 1
            26   21  27 2
            27   24  28 2
            28   25  29 1
            29   26  30 1
            30   26  31 1
            31   26  32 1
            32   27  33 1
            33   33  34 2
            34    3   5 1 #Up
            35   10  17 1
            36   11  14 1
            37   15  20 1
            38   28  29 1
            39   30  33 1
///
ENTRY       C08789                      Compound
NAME        Bryodulcosigenin
FORMULA     C30H50O4
MASS        474.3709
REMARK
DBLINKS     CAS: 4965-97-3
            PubChem: 10982
            KNApSAcK: C00003678
            3DMET: B05291
            NIKKAJI: J40.040H
ATOM        34
            1   C1y C    -0.4759   -0.8000
            2   C1z C     0.2241   -0.4000
            3   C1z C    -1.1759   -0.3931
            4   C1x C    -0.4759   -1.6138
            5   C1z C     0.2345    0.4069
            6   C1x C     1.6241   -0.4172
            7   C1a C     0.2172   -1.2103
            8   C1y C    -1.8793   -0.7931
            9   C5x C    -1.1690    0.4172
            10  C1a C    -1.1828   -1.2034
            11  C2x C    -1.1828   -2.0172
            12  C1y C     0.9414    0.8034
            13  C1x C    -0.4621    0.8207
            14  C1a C     0.2276    1.2172
            15  C1x C     1.6345    0.3897
            16  C2y C    -1.8828   -1.6069
            17  C1x C    -2.5828   -0.3897
            18  O5x O    -1.8690    0.8310
            19  C1c C     0.9379    1.6138
            20  C1z C    -2.5828   -2.0138
            21  C1x C    -3.2862   -0.7931
            22  C1b C     1.6345    2.0172
            23  C1a C     0.2276    2.0172
            24  C1y C    -3.2862   -1.6069
            25  C1a C    -2.1828   -2.7138
            26  C1a C    -2.9966   -2.7138
            27  C1b C     2.3379    1.6172
            28  O1a O    -3.9931   -2.0103
            29  C1c C     3.0379    2.0241
            30  C1d C     3.7379    1.6241
            31  O1a O     3.0345    2.8345
            32  C1a C     4.4414    2.0310
            33  C1a C     4.4414    1.2138
            34  O1a O     3.7345    0.8103
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Up
            14    6  15 1
            15    8  16 1
            16    8  17 1
            17    9  18 2
            18   12  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   20  25 1
            25   20  26 1
            26   22  27 1
            27   24  28 1 #Up
            28   27  29 1
            29   29  30 1
            30   29  31 1 #Either
            31   30  32 1
            32   30  33 1
            33   30  34 1
            34    9  13 1
            35   11  16 2
            36   12  15 1
            37   21  24 1
///
ENTRY       C08790                      Compound
NAME        Carnosifloside I
FORMULA     C42H68O13
MASS        780.466
REMARK
DBLINKS     CAS: 109985-90-2
            PubChem: 10983
            KNApSAcK: C00003679
            3DMET: B02411
            NIKKAJI: J581.077I
ATOM        55
            1   C1z C    -0.2565  -13.3234
            2   C1y C     0.4496  -13.7448
            3   C1y C    -0.9625  -13.7303
            4   C5x C    -0.2454  -12.5096
            5   C1a C    -0.2599  -14.1372
            6   C1z C     1.1590  -13.3379
            7   C1x C     0.4496  -14.5552
            8   C2y C    -0.9694  -14.5517
            9   C1x C    -1.6720  -13.3234
            10  C1x C     0.4565  -12.1061
            11  O5x O    -0.9514  -12.0986
            12  C1z C     1.1659  -12.5199
            13  C1x C     2.5600  -13.3559
            14  C1a C     1.1445  -14.1483
            15  C2x C    -0.2599  -14.9621
            16  C1z C    -1.6720  -14.9621
            17  C1x C    -2.3815  -13.7303
            18  C1y C     1.8762  -12.1241
            19  C1x C     2.5746  -12.5421
            20  C1y C    -2.3815  -14.5517
            21  C1a C    -1.2762  -15.6723
            22  C1a C    -2.0900  -15.6723
            23  C1c C     1.8762  -11.3027
            24  O1a O    -3.0910  -14.9621
            25  C1b C     2.5746  -10.8924
            26  C1a C     1.1625  -10.8924
            27  C1b C     3.2806  -11.2992
            28  C2b C     3.9977  -10.8924
            29  C2c C     4.6961  -11.2958
            30  C1b C     5.4022  -10.8848
            31  C1a C     4.6961  -12.1096
            32  O2a O     6.1151  -11.2883
            33  C1y C     6.8177  -10.8779
            34  O2x O     7.5237  -11.2848
            35  C1y C     6.8177  -10.0599
            36  C1y C     8.2332  -10.8779
            37  C1y C     7.5272   -9.6530
            38  O1a O     6.1116   -9.6496
            39  C1b C     8.9392  -11.2883
            40  C1y C     8.2332  -10.0599
            41  O1a O     7.5272   -8.8316
            42  O2a O     9.6564  -10.8814
            43  O1a O     8.9469   -9.6530
            44  C1y C    10.3658  -10.4599
            45  O2x O    11.0788  -10.8703
            46  C1y C    10.3693   -9.6385
            47  C1y C    11.7924  -10.4634
            48  C1y C    11.0788   -9.2281
            49  O1a O     9.6564   -9.2281
            50  C1y C    11.7958   -9.6385
            51  C1b C    12.5053  -10.8779
            52  O1a O    11.0788   -8.4033
            53  O1a O    12.5053   -9.2281
            54  O1a O    13.2182  -10.4634
            55  C1a C     1.1583  -11.6917
BOND        60
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   16  21 1
            21   16  22 1
            22   18  23 1
            23   20  24 1 #Up
            24   23  25 1
            25   23  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1 #Up
            39   36  40 1
            40   37  41 1 #Up
            41   39  42 1
            42   40  43 1 #Down
            43   44  42 1 #Up
            44   44  45 1
            45   44  46 1
            46   45  47 1
            47   46  48 1
            48   46  49 1 #Down
            49   47  50 1
            50   47  51 1 #Up
            51   48  52 1 #Up
            52   50  53 1 #Down
            53   51  54 1
            54    8  15 2
            55   10  12 1
            56   17  20 1
            57   18  19 1
            58   37  40 1
            59   48  50 1
            60   12  55 1 #Up
///
ENTRY       C08791                      Compound
NAME        Carnosifloside III
FORMULA     C48H78O18
MASS        942.5188
REMARK
DBLINKS     CAS: 109985-92-4
            PubChem: 10984
            KNApSAcK: C00003680
            3DMET: B02412
            NIKKAJI: J581.079E
ATOM        66
            1   C1y C    -1.4793   -0.7345
            2   C1z C    -1.9138   -0.4828
            3   C1z C    -1.0379   -0.4828
            4   C1x C    -1.4793   -1.2414
            5   C1y C    -2.3552   -0.7310
            6   C5x C    -1.9103    0.0241
            7   C1a C    -1.9172   -0.9862
            8   C1z C    -1.0310    0.0172
            9   C1x C    -0.1690   -0.4966
            10  C1a C    -1.0414   -0.9897
            11  C2x C    -1.9172   -1.4966
            12  C2y C    -2.3552   -1.2379
            13  C1x C    -2.7897   -0.4793
            14  C1x C    -1.4690    0.2759
            15  O5x O    -2.3483    0.2828
            16  C1y C    -0.5966    0.2655
            17  C1a C    -1.0379    0.5241
            18  C1x C    -0.1621    0.0034
            19  C1z C    -2.7897   -1.4897
            20  C1x C    -3.2276   -0.7310
            21  C1c C    -0.5897    0.7724
            22  C1y C    -3.2276   -1.2379
            23  C1a C    -2.5379   -1.9310
            24  C1a C    -3.0448   -1.9310
            25  C1b C    -0.1517    1.0172
            26  C1a C    -1.0241    1.0276
            27  O2a O    -3.6655   -1.4897
            28  C1b C     0.2862    0.7621
            29  C1y C    -4.1034   -1.7448
            30  C2b C     0.7241    1.0035
            31  O2x O    -4.5448   -1.4931
            32  C1y C    -4.1034   -2.2517
            33  C2c C     1.1586    0.7483
            34  C1y C    -4.9828   -1.7483
            35  C1y C    -4.5448   -2.5035
            36  O1a O    -3.6655   -2.5035
            37  C1b C     1.5966    0.9931
            38  C1a C     1.1517    0.2448
            39  C1y C    -4.9828   -2.2552
            40  C1b C    -5.4207   -1.4966
            41  O1a O    -4.5414   -3.0138
            42  O2a O     2.0345    0.7345
            43  O1a O    -5.4207   -2.5103
            44  O1a O    -5.8586   -1.7483
            45  C1y C     2.4690    0.9897
            46  O2x O     2.9103    0.7414
            47  C1y C     2.4759    1.4931
            48  C1y C     3.3448    0.9897
            49  C1y C     2.9103    1.7483
            50  O1a O     2.0345    1.7517
            51  C1b C     3.7862    0.7345
            52  C1y C     3.3448    1.4931
            53  O1a O     2.9103    2.2552
            54  O2a O     4.2207    0.9966
            55  O1a O     3.7862    1.7483
            56  C1y C     4.6552    1.2483
            57  O2x O     5.0966    0.9966
            58  C1y C     4.6621    1.7552
            59  C1y C     5.5379    1.2517
            60  C1y C     5.1000    2.0103
            61  O1a O     4.2241    2.0103
            62  C1y C     5.5379    1.7586
            63  C1b C     5.9759    0.9966
            64  O1a O     5.1000    2.5172
            65  O1a O     5.9724    2.0069
            66  O1a O     6.4172    1.2483
BOND        72
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    6  14 1
            14    6  15 2
            15    8  16 1
            16    8  17 1 #Up
            17    9  18 1
            18   12  19 1
            19   13  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 1
            23   19  24 1
            24   21  25 1
            25   21  26 1 #Down
            26   22  27 1 #Up
            27   25  28 1
            28   29  27 1 #Up
            29   28  30 1
            30   29  31 1
            31   29  32 1
            32   30  33 2
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Down
            36   33  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1 #Up
            41   37  42 1
            42   39  43 1 #Down
            43   40  44 1
            44   45  42 1 #Up
            45   45  46 1
            46   45  47 1
            47   46  48 1
            48   47  49 1
            49   47  50 1 #Down
            50   48  51 1 #Up
            51   48  52 1
            52   49  53 1 #Up
            53   51  54 1
            54   52  55 1 #Down
            55   56  54 1 #Up
            56   56  57 1
            57   56  58 1
            58   57  59 1
            59   58  60 1
            60   58  61 1 #Down
            61   59  62 1
            62   59  63 1 #Up
            63   60  64 1 #Up
            64   62  65 1 #Down
            65   63  66 1
            66    8  14 1
            67   11  12 2
            68   16  18 1
            69   20  22 1
            70   35  39 1
            71   49  52 1
            72   60  62 1
///
ENTRY       C08792                      Compound
NAME        Carnosifloside VI
FORMULA     C48H80O18
MASS        944.5345
REMARK
DBLINKS     CAS: 109985-95-7
            PubChem: 10985
            KNApSAcK: C00003681
            3DMET: B02413
            NIKKAJI: J581.081G
ATOM        66
            1   C1y C    -2.0223  -14.5511
            2   O2x O    -2.7298  -14.1449
            3   C1y C    -2.0200  -15.3750
            4   C1y C    -3.4394  -14.5548
            5   C1y C    -2.7308  -15.7803
            6   O1a O    -1.3089  -15.7834
            7   C1y C    -3.4382  -15.3740
            8   C1b C    -4.1430  -14.1420
            9   O1a O    -2.7285  -16.6041
            10  O1a O    -4.1441  -15.7774
            11  C1y C     2.2385  -12.9216
            12  C1z C     1.5326  -12.5060
            13  C1z C     2.9478  -12.5171
            14  C1x C     2.2385  -13.7374
            15  C1y C     0.8233  -12.9105
            16  C1y C     1.5402  -11.6936
            17  C1a C     1.5292  -13.3260
            18  C1z C     2.9589  -11.7089
            19  C1x C     4.3555  -12.5358
            20  C1a C     2.9402  -13.3294
            21  C2x C     1.5292  -14.1418
            22  C2y C     0.8198  -13.7263
            23  C1x C     0.1215  -12.5060
            24  C1x C     2.2496  -11.2858
            25  O1a O     0.8344  -11.2712
            26  C1y C     3.6682  -11.3044
            27  C1a C     2.9555  -10.8889
            28  C1x C     4.3665  -11.7234
            29  C1z C     0.1215  -14.1418
            30  C1x C    -0.5919  -12.9105
            31  C1c C     3.6793  -10.4845
            32  C1y C    -0.5919  -13.7263
            33  C1a C     0.5219  -14.8477
            34  C1a C    -0.2940  -14.8477
            35  C1b C     4.3852  -10.0732
            36  C1a C     2.9734  -10.0732
            37  O2a O    -1.3013  -14.1418
            38  C1b C     5.0870  -10.4734
            39  C2b C     5.7962  -10.0732
            40  C2c C     6.5022  -10.4699
            41  C1b C     7.2039  -10.0655
            42  C1a C     6.5056  -11.2858
            43  O2a O     7.9208  -10.4699
            44  C1y C     8.6267  -10.0586
            45  O2x O     9.3361  -10.4624
            46  C1y C     8.6302   -9.2387
            47  C1y C    10.0378  -10.0586
            48  C1y C     9.3361   -8.8232
            49  O1a O     7.9208   -8.8232
            50  C1b C    10.7471  -10.4624
            51  C1y C    10.0378   -9.2462
            52  O1a O     9.3361   -8.0073
            53  O2a O    11.4530  -10.0586
            54  O1a O    10.7471   -8.8232
            55  C1y C    12.1589   -9.6431
            56  O2x O    12.8607  -10.0510
            57  C1y C    12.1589   -8.8197
            58  C1y C    13.5699   -9.6431
            59  C1y C    12.8682   -8.4152
            60  O1a O    11.4454   -8.4117
            61  C1y C    13.5699   -8.8232
            62  C1b C    14.2835  -10.0510
            63  O1a O    12.8682   -7.5960
            64  O1a O    14.2870   -8.4152
            65  O1a O    14.9887   -9.6431
            66  O1a O    -4.8604  -14.5494
BOND        72
            1     3   5 1
            2     3   6 1 #Down
            3     4   7 1
            4     4   8 1 #Up
            5     5   9 1 #Up
            6     7  10 1 #Down
            7     5   7 1
            8     1   2 1
            9     1   3 1
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   12  15 1
            14   12  16 1
            15   12  17 1 #Up
            16   13  18 1
            17   13  19 1
            18   13  20 1 #Down
            19   14  21 1
            20   15  22 1
            21   15  23 1
            22   16  24 1
            23   16  25 1 #Down
            24   18  26 1
            25   18  27 1 #Up
            26   19  28 1
            27   22  29 1
            28   23  30 1
            29   26  31 1
            30   29  32 1
            31   29  33 1
            32   29  34 1
            33   31  35 1
            34   31  36 1 #Down
            35   32  37 1 #Up
            36   35  38 1
            37   38  39 1
            38   39  40 2
            39   40  41 1
            40   40  42 1
            41   41  43 1
            42   44  43 1 #Up
            43   44  45 1
            44   44  46 1
            45   45  47 1
            46   46  48 1
            47   46  49 1 #Down
            48   47  50 1 #Up
            49   47  51 1
            50   48  52 1 #Up
            51   50  53 1
            52   51  54 1 #Down
            53   55  53 1 #Up
            54   55  56 1
            55   55  57 1
            56   56  58 1
            57   57  59 1
            58   57  60 1 #Down
            59   58  61 1
            60   58  62 1 #Up
            61   59  63 1 #Up
            62   61  64 1 #Down
            63   62  65 1
            64   18  24 1
            65   21  22 2
            66   26  28 1
            67   30  32 1
            68   48  51 1
            69   59  61 1
            70    1  37 1 #Up
            71    2   4 1
            72    8  66 1
///
ENTRY       C08793                      Compound
NAME        Cucurbitacin A
FORMULA     C32H46O9
MASS        574.3142
REMARK
DBLINKS     CAS: 6040-19-3
            PubChem: 10986
            LIPIDMAPS: LMST01010103
            LipidBank: SST0171
            KNApSAcK: C00003682
            3DMET: B02414
            NIKKAJI: J8.336D
ATOM        41
            1   C1z C    -1.3483   -0.5034
            2   C1y C    -0.6517   -0.9103
            3   C1y C    -2.0552   -0.9000
            4   C5x C    -1.3414    0.3069
            5   C1b C    -2.0586   -0.0897
            6   C1z C     0.0517   -0.5103
            7   C1x C    -0.6517   -1.7207
            8   C2y C    -2.0586   -1.7138
            9   C1x C    -2.7552   -0.5000
            10  C1x C    -0.6379    0.7103
            11  O5x O    -1.3483    1.1241
            12  O1a O    -2.0655    0.7207
            13  C1z C     0.0586    0.2966
            14  C1x C     1.4483   -0.5276
            15  C1a C     0.0414   -1.3172
            16  C2x C    -1.3552   -2.1241
            17  C1z C    -2.7552   -2.1241
            18  C1y C    -3.4621   -0.9000
            19  C1y C     0.7655    0.6931
            20  C1a C     0.0552    1.1103
            21  C1y C     1.4586    0.2793
            22  C5x C    -3.4621   -1.7138
            23  C1a C    -3.1690   -2.8276
            24  C1a C    -2.3586   -2.8276
            25  O1a O    -4.1690   -0.5000
            26  C1d C     0.7586    1.5069
            27  O1a O     2.1621    0.6931
            28  O5x O    -4.1690   -2.1241
            29  C5a C     1.4552    1.9103
            30  C1a C     0.0552    1.9103
            31  O1a O     0.7552    2.3207
            32  C2b C     2.1621    1.5103
            33  O5a O     1.4552    2.7241
            34  C2b C     2.8621    1.9138
            35  C1d C     3.5655    1.5138
            36  O7a O     3.5621    0.7000
            37  C1a C     4.2690    1.9241
            38  C1a C     4.2690    1.1069
            39  C7a C     3.5586   -0.1138
            40  C1a C     4.2586   -0.5241
            41  O6a O     2.8483   -0.5172
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1
            17    9  18 1
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   17  22 1
            22   17  23 1
            23   17  24 1
            24   18  25 1 #Up
            25   19  26 1
            26   21  27 1 #Down
            27   22  28 2
            28   26  29 1
            29   26  30 1 #Down
            30   26  31 1 #Up
            31   29  32 1
            32   29  33 2
            33   32  34 2
            34   34  35 1
            35   35  36 1
            36   35  37 1
            37   35  38 1
            38   36  39 1
            39   39  40 1
            40   39  41 2
            41    8  16 2
            42   10  13 1
            43   18  22 1
            44   19  21 1
///
ENTRY       C08794                      Compound
NAME        Cucurbitacin B
FORMULA     C32H46O8
MASS        558.3193
REMARK
DBLINKS     CAS: 6199-67-3
            PubChem: 10987
            LIPIDMAPS: LMST01010104
            LipidBank: SST0173
            KNApSAcK: C00003683
            3DMET: B02415
            NIKKAJI: J8.359C
ATOM        40
            1   C1z C    -0.0034   -0.4517
            2   C1z C     0.0069    0.3552
            3   C1y C    -0.7034   -0.8517
            4   C1x C     1.4000   -0.4690
            5   C1a C    -0.0103   -1.2586
            6   C1y C     0.7103    0.7517
            7   C1x C    -0.6897    0.7690
            8   C1a C     0.0034    1.1690
            9   C1z C    -1.4000   -0.4448
            10  C1x C    -0.7034   -1.6621
            11  C1y C     1.4069    0.3379
            12  C1d C     0.7069    1.5655
            13  C5x C    -1.3931    0.3655
            14  C1y C    -2.1069   -0.8414
            15  C1a C    -1.4069   -1.2517
            16  C2x C    -1.4069   -2.0655
            17  O1a O     2.1138    0.7517
            18  C5a C     1.4069    1.9690
            19  C1a C     0.0034    1.9690
            20  O1a O     0.7034    2.3793
            21  O5x O    -2.0931    0.7828
            22  C2y C    -2.1103   -1.6552
            23  C1x C    -2.8069   -0.4414
            24  C2b C     2.1138    1.5690
            25  O5a O     1.4069    2.7828
            26  C1z C    -2.8069   -2.0655
            27  C1y C    -3.5138   -0.8414
            28  C2b C     2.8103    1.9724
            29  C5x C    -3.5138   -1.6552
            30  C1a C    -3.2207   -2.7690
            31  C1a C    -2.4069   -2.7690
            32  O1a O    -4.2241   -0.4414
            33  C1d C     3.5138    1.5724
            34  O5x O    -4.2207   -2.0655
            35  O7a O     3.5103    0.7586
            36  C1a C     4.2138    1.9828
            37  C1a C     4.2138    1.1655
            38  C7a C     3.5069   -0.0517
            39  C1a C     4.2069   -0.4655
            40  O6a O     2.7966   -0.4586
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1
            33   29  34 2
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37   35  38 1
            38   38  39 1
            39   38  40 2
            40    6  11 1
            41    9  13 1
            42   16  22 2
            43   27  29 1
///
ENTRY       C08795                      Compound
NAME        Cucurbitacin C
FORMULA     C32H48O8
MASS        560.3349
REMARK
DBLINKS     CAS: 5988-76-1
            PubChem: 10988
            LIPIDMAPS: LMST01010105
            LipidBank: SST0172
            KNApSAcK: C00003684
            3DMET: B02416
            NIKKAJI: J8.327E
ATOM        40
            1   C1z C    -1.4552   -0.5138
            2   C1y C    -0.7552   -0.9241
            3   C1y C    -2.1586   -0.9138
            4   C5x C    -1.4483    0.2966
            5   C1b C    -2.1621   -0.1034
            6   C1z C    -0.0552   -0.5241
            7   C1x C    -0.7552   -1.7345
            8   C2y C    -2.1621   -1.7276
            9   C1x C    -2.8621   -0.5103
            10  C1x C    -0.7414    0.6966
            11  O5x O    -1.4552    1.1103
            12  O1a O    -2.1655    0.7103
            13  C1z C    -0.0448    0.2862
            14  C1x C     1.3448   -0.5414
            15  C1a C    -0.0621   -1.3310
            16  C2x C    -1.4621   -2.1379
            17  C1z C    -2.8621   -2.1345
            18  C1x C    -3.5655   -0.9138
            19  C1y C     0.6621    0.6828
            20  C1a C    -0.0483    1.0966
            21  C1y C     1.3552    0.2690
            22  C1y C    -3.5655   -1.7276
            23  C1a C    -3.2759   -2.8345
            24  C1a C    -2.4621   -2.8345
            25  C1d C     0.6586    1.4931
            26  O1a O     2.0586    0.6793
            27  O1a O    -4.2724   -2.1310
            28  C5a C     1.3552    1.8966
            29  C1a C    -0.0483    1.8966
            30  O1a O     0.6552    2.3069
            31  C2b C     2.0586    1.4966
            32  O5a O     1.3517    2.7103
            33  C2b C     2.7586    1.9035
            34  C1d C     3.4586    1.5035
            35  O7a O     3.4552    0.6897
            36  C1a C     4.1621    1.9103
            37  C1a C     4.1621    1.0931
            38  C7a C     3.4552   -0.1241
            39  C1a C     4.1552   -0.5310
            40  O6a O     2.7483   -0.5310
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    6  15 1 #Down
            15    7  16 1
            16    8  17 1
            17    9  18 1
            18   13  19 1
            19   13  20 1 #Up
            20   14  21 1
            21   17  22 1
            22   17  23 1
            23   17  24 1
            24   19  25 1
            25   21  26 1 #Down
            26   22  27 1 #Up
            27   25  28 1
            28   25  29 1 #Down
            29   25  30 1 #Up
            30   28  31 1
            31   28  32 2
            32   31  33 2
            33   33  34 1
            34   34  35 1
            35   34  36 1
            36   34  37 1
            37   35  38 1
            38   38  39 1
            39   38  40 2
            40    8  16 2
            41   10  13 1
            42   18  22 1
            43   19  21 1
///
ENTRY       C08796                      Compound
NAME        Cucurbitacin D
FORMULA     C30H44O7
MASS        516.3087
REMARK
DBLINKS     CAS: 3877-86-9
            PubChem: 10989
            LIPIDMAPS: LMST01010106
            LipidBank: SST0174
            KNApSAcK: C00003685
            3DMET: B02417
            NIKKAJI: J8.271F
ATOM        37
            1   C1z C     0.2828   -0.4793
            2   C1z C     0.2931    0.3310
            3   C1y C    -0.4172   -0.8793
            4   C1x C     1.6828   -0.4966
            5   C1a C     0.2724   -1.2862
            6   C1y C     1.0000    0.7276
            7   C1x C    -0.4034    0.7414
            8   C1a C     0.2862    1.1414
            9   C1z C    -1.1207   -0.4690
            10  C1x C    -0.4172   -1.6897
            11  C1y C     1.6931    0.3138
            12  C1d C     0.9966    1.5379
            13  C5x C    -1.1138    0.3414
            14  C1y C    -1.8241   -0.8690
            15  C1a C    -1.1276   -1.2793
            16  C2x C    -1.1276   -2.0931
            17  O1a O     2.3966    0.7241
            18  C5a C     1.6897    1.9414
            19  C1a C     0.2862    1.9414
            20  O1a O     0.9897    2.3517
            21  O5x O    -1.8103    0.7552
            22  C2y C    -1.8276   -1.6828
            23  C1x C    -2.5276   -0.4655
            24  C2b C     2.3966    1.5414
            25  O5a O     1.6862    2.7552
            26  C1z C    -2.5276   -2.0897
            27  C1y C    -3.2310   -0.8690
            28  C2b C     3.0966    1.9483
            29  C5x C    -3.2310   -1.6828
            30  C1a C    -2.9379   -2.7897
            31  C1a C    -2.1276   -2.7897
            32  O1a O    -3.9345   -0.4655
            33  C1d C     3.7966    1.5483
            34  O5x O    -3.9310   -2.0897
            35  C1a C     4.5000    1.9552
            36  C1a C     4.5000    1.1379
            37  O1a O     3.7897    0.7345
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1
            33   29  34 2
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37    6  11 1
            38    9  13 1
            39   16  22 2
            40   27  29 1
///
ENTRY       C08797                      Compound
NAME        Cucurbitacin E
FORMULA     C32H44O8
MASS        556.3036
REMARK
REACTION    R08378
PATHWAY     map01062  Biosynthesis of terpenoids and steroids
DBLINKS     CAS: 18444-66-1
            PubChem: 10990
            LIPIDMAPS: LMST01010107
            LipidBank: SST0177
            KNApSAcK: C00003686
            3DMET: B02418
            NIKKAJI: J14.209C
ATOM        40
            1   C1z C    -0.0034   -0.4517
            2   C1z C     0.0069    0.3552
            3   C1y C    -0.7034   -0.8517
            4   C1x C     1.3966   -0.4690
            5   C1a C    -0.0103   -1.2586
            6   C1y C     0.7103    0.7517
            7   C1x C    -0.6897    0.7690
            8   C1a C     0.0034    1.1690
            9   C1z C    -1.4000   -0.4448
            10  C1x C    -0.7034   -1.6621
            11  C1y C     1.4069    0.3379
            12  C1d C     0.7069    1.5655
            13  C5x C    -1.3931    0.3655
            14  C1y C    -2.1069   -0.8414
            15  C1a C    -1.4069   -1.2517
            16  C2x C    -1.4069   -2.0655
            17  O1a O     2.1138    0.7517
            18  C5a C     1.4069    1.9690
            19  C1a C     0.0034    1.9690
            20  O1a O     0.7034    2.3793
            21  O5x O    -2.0931    0.7828
            22  C2y C    -2.1103   -1.6552
            23  C2x C    -2.8069   -0.4414
            24  C2b C     2.1138    1.5690
            25  O5a O     1.4069    2.7828
            26  C1z C    -2.8069   -2.0655
            27  C2y C    -3.5138   -0.8414
            28  C2b C     2.8103    1.9724
            29  C5x C    -3.5138   -1.6552
            30  C1a C    -2.4103   -2.7690
            31  C1a C    -3.2207   -2.7690
            32  O1a O    -4.2207   -0.4414
            33  C1d C     3.5138    1.5724
            34  O5x O    -4.2207   -2.0655
            35  O7a O     3.5103    0.7586
            36  C1a C     4.2138    1.1655
            37  C1a C     4.2138    1.9828
            38  C7a C     3.5069   -0.0517
            39  C1a C     4.2069   -0.4655
            40  O6a O     2.7966   -0.4586
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 2
            27   24  28 2
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   29  34 2
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37   35  38 1
            38   38  39 1
            39   38  40 2
            40    6  11 1
            41    9  13 1
            42   16  22 2
            43   27  29 1
///
ENTRY       C08798                      Compound
NAME        Cucurbitacin F
FORMULA     C30H46O7
MASS        518.3244
REMARK
DBLINKS     CAS: 5939-57-1
            PubChem: 10991
            LIPIDMAPS: LMST01010108
            LipidBank: SST0175
            KNApSAcK: C00003687
            3DMET: B02419
            NIKKAJI: J8.309G
ATOM        37
            1   C1z C     0.2793   -0.4759
            2   C1z C     0.2897    0.3310
            3   C1y C    -0.4207   -0.8759
            4   C1x C     1.6793   -0.4931
            5   C1a C     0.2690   -1.2828
            6   C1y C     0.9966    0.7310
            7   C1x C    -0.4069    0.7448
            8   C1a C     0.2828    1.1448
            9   C1z C    -1.1241   -0.4655
            10  C1x C    -0.4207   -1.6862
            11  C1y C     1.6897    0.3138
            12  C1d C     1.0000    1.5414
            13  C5x C    -1.1172    0.3448
            14  C1y C    -1.8276   -0.8690
            15  C1a C    -1.1310   -1.2759
            16  C2x C    -1.1310   -2.0931
            17  O1a O     2.3897    0.7276
            18  C5a C     1.7000    1.9414
            19  C1a C     0.2897    1.9448
            20  O1a O     0.9966    2.3517
            21  O5x O    -1.8138    0.7586
            22  C2y C    -1.8310   -1.6793
            23  C1x C    -2.5276   -0.4621
            24  C2b C     2.4035    1.5379
            25  O5a O     1.7000    2.7517
            26  C1z C    -2.5276   -2.0897
            27  C1y C    -3.2345   -0.8690
            28  C2b C     3.1034    1.9379
            29  C1y C    -3.2345   -1.6793
            30  C1a C    -2.9414   -2.7897
            31  C1a C    -2.1310   -2.7897
            32  O1a O    -3.9379   -0.4621
            33  C1d C     3.8034    1.5310
            34  O1a O    -3.9379   -2.0828
            35  C1a C     4.5069    1.1241
            36  C1a C     4.5069    1.9414
            37  O1a O     3.8000    0.7207
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1
            33   29  34 1 #Down
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37    6  11 1
            38    9  13 1
            39   16  22 2
            40   27  29 1
///
ENTRY       C08799                      Compound
NAME        Cucurbitacin H
FORMULA     C30H46O8
MASS        534.3193
REMARK
DBLINKS     CAS: 751-96-2
            PubChem: 10992
            LIPIDMAPS: LMST01010109
            LipidBank: SST0179
            KNApSAcK: C00003688
            3DMET: B05292
            NIKKAJI: J14.033C
ATOM        38
            1   C1z C     0.1931   -0.5414
            2   C1z C     0.2034    0.2655
            3   C1y C    -0.5069   -0.9414
            4   C1x C     1.5931   -0.5586
            5   C1a C     0.1862   -1.3517
            6   C1y C     0.9103    0.6621
            7   C1x C    -0.4931    0.6793
            8   C1a C     0.2000    1.0793
            9   C1z C    -1.2069   -0.5345
            10  C1x C    -0.5069   -1.7517
            11  C1y C     1.6035    0.2483
            12  C1d C     0.9172    1.4724
            13  C5x C    -1.2000    0.2759
            14  C1y C    -1.9103   -0.9345
            15  C1a C    -1.2138   -1.3414
            16  C2x C    -1.2138   -2.1586
            17  O1a O     2.3862    0.4655
            18  C5a C     1.6172    1.8724
            19  C1a C     0.2069    1.8793
            20  O1a O     0.9103    2.2862
            21  O5x O    -1.9000    0.6897
            22  C2y C    -1.9138   -1.7483
            23  C1x C    -2.6103   -0.5310
            24  C1b C     2.3207    1.4690
            25  O5a O     1.6172    2.6862
            26  C1z C    -2.6103   -2.1552
            27  C1y C    -3.3172   -0.9345
            28  C1c C     3.0207    1.8690
            29  C5x C    -3.3172   -1.7483
            30  C1a C    -2.2138   -2.8552
            31  C1a C    -3.0276   -2.8552
            32  O1a O    -4.0207   -0.5310
            33  C1d C     3.7207    1.4655
            34  O1a O     3.0207    2.6828
            35  O5x O    -4.0207   -2.1552
            36  C1a C     4.4241    1.0586
            37  C1a C     4.4241    1.8724
            38  O1a O     3.7172    0.6517
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1 #Up
            32   28  33 1
            33   28  34 1 #Either
            34   29  35 2
            35   33  36 1
            36   33  37 1
            37   33  38 1
            38    6  11 1
            39    9  13 1
            40   16  22 2
            41   27  29 1
///
ENTRY       C08800                      Compound
NAME        Cucurbitacin I
FORMULA     C30H42O7
MASS        514.2931
REMARK
DBLINKS     CAS: 2222-07-3
            PubChem: 10993
            LIPIDMAPS: LMST01010110
            LipidBank: SST0176
            KNApSAcK: C00003689
            3DMET: B02420
            NIKKAJI: J7.369E
ATOM        37
            1   C1z C     0.2793   -0.4759
            2   C1z C     0.2897    0.3310
            3   C1y C    -0.4207   -0.8759
            4   C1x C     1.6793   -0.4931
            5   C1a C     0.2690   -1.2828
            6   C1y C     0.9966    0.7310
            7   C1x C    -0.4069    0.7448
            8   C1a C     0.2828    1.1448
            9   C1z C    -1.1241   -0.4655
            10  C1x C    -0.4207   -1.6862
            11  C1y C     1.6897    0.3138
            12  C1d C     1.0000    1.5414
            13  C5x C    -1.1172    0.3448
            14  C1y C    -1.8276   -0.8690
            15  C1a C    -1.1310   -1.2759
            16  C2x C    -1.1310   -2.0897
            17  O1a O     2.3897    0.7276
            18  C5a C     1.7000    1.9414
            19  C1a C     0.2897    1.9448
            20  O1a O     0.9966    2.3517
            21  O5x O    -1.8138    0.7586
            22  C2y C    -1.8310   -1.6793
            23  C2x C    -2.5276   -0.4621
            24  C2b C     2.4035    1.5379
            25  O5a O     1.7000    2.7517
            26  C1z C    -2.5276   -2.0897
            27  C2y C    -3.2345   -0.8690
            28  C2b C     3.1034    1.9379
            29  C5x C    -3.2345   -1.6793
            30  C1a C    -2.9414   -2.7897
            31  C1a C    -2.1310   -2.7897
            32  O1a O    -3.9345   -0.4621
            33  C1d C     3.8034    1.5310
            34  O5x O    -3.9345   -2.0897
            35  C1a C     4.5069    1.1241
            36  C1a C     4.5069    1.9414
            37  O1a O     3.8000    0.7207
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 2
            27   24  28 2
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   29  34 2
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37    6  11 1
            38    9  13 1
            39   16  22 2
            40   27  29 1
///
ENTRY       C08801                      Compound
NAME        Cucurbitacin J
FORMULA     C30H44O8
MASS        532.3036
REMARK
DBLINKS     CAS: 5979-41-9
            PubChem: 10994
            LIPIDMAPS: LMST01010111
            LipidBank: SST0180
            KNApSAcK: C00003690
            3DMET: B05293
            NIKKAJI: J8.321F
ATOM        38
            1   C1z C     0.2000   -0.5448
            2   C1z C     0.2069    0.2621
            3   C1y C    -0.5000   -0.9448
            4   C1x C     1.6000   -0.5621
            5   C1a C     0.1897   -1.3552
            6   C1y C     0.9172    0.6586
            7   C1x C    -0.4897    0.6759
            8   C1a C     0.2034    1.0759
            9   C1z C    -1.2034   -0.5379
            10  C1x C    -0.5034   -1.7552
            11  C1y C     1.6069    0.2448
            12  C1d C     0.9103    1.4724
            13  C5x C    -1.1966    0.2724
            14  C1y C    -1.9069   -0.9379
            15  C1a C    -1.2103   -1.3448
            16  C2x C    -1.2103   -2.1621
            17  O1a O     2.3897    0.4621
            18  C5a C     1.6069    1.8759
            19  C1a C     0.2034    1.8759
            20  O1a O     0.9069    2.2828
            21  O5x O    -1.8931    0.6897
            22  C2y C    -1.9103   -1.7517
            23  C2x C    -2.6103   -0.5345
            24  C1b C     2.3103    1.4759
            25  O5a O     1.6035    2.6862
            26  C1z C    -2.6103   -2.1586
            27  C2y C    -3.3138   -0.9379
            28  C1c C     3.0103    1.8793
            29  C5x C    -3.3138   -1.7517
            30  C1a C    -2.2103   -2.8586
            31  C1a C    -3.0207   -2.8586
            32  O1a O    -4.0138   -0.5345
            33  C1d C     3.7103    1.4793
            34  O1a O     3.0103    2.6931
            35  O5x O    -4.0138   -2.1586
            36  C1a C     4.4172    1.0724
            37  C1a C     4.4172    1.8862
            38  O1a O     3.7069    0.6655
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   28  34 1 #Either
            34   29  35 2
            35   33  36 1
            36   33  37 1
            37   33  38 1
            38    6  11 1
            39    9  13 1
            40   16  22 2
            41   27  29 1
///
ENTRY       C08802                      Compound
NAME        Cucurbitacin L
FORMULA     C30H44O7
MASS        516.3087
REMARK
DBLINKS     CAS: 1110-02-7
            PubChem: 10995
            LIPIDMAPS: LMST01010112
            LipidBank: SST0182
            3DMET: B02421
            NIKKAJI: J7.258C
ATOM        37
            1   C1z C     0.2828   -0.4793
            2   C1z C     0.2931    0.3310
            3   C1y C    -0.4172   -0.8793
            4   C1x C     1.6828   -0.4966
            5   C1a C     0.2724   -1.2862
            6   C1y C     1.0000    0.7276
            7   C1x C    -0.4034    0.7414
            8   C1a C     0.2862    1.1414
            9   C1z C    -1.1207   -0.4690
            10  C1x C    -0.4172   -1.6897
            11  C1y C     1.6931    0.3138
            12  C1d C     0.9931    1.5379
            13  C5x C    -1.1138    0.3414
            14  C1y C    -1.8241   -0.8690
            15  C1a C    -1.1276   -1.2793
            16  C2x C    -1.1276   -2.0931
            17  O1a O     2.3931    0.7241
            18  C5a C     1.6897    1.9414
            19  C1a C     0.2862    1.9414
            20  O1a O     0.9897    2.3517
            21  O5x O    -1.8103    0.7552
            22  C2y C    -1.8276   -1.6828
            23  C2x C    -2.5276   -0.4655
            24  C1b C     2.3931    1.5414
            25  O5a O     1.6862    2.7552
            26  C1z C    -2.5276   -2.0897
            27  C2y C    -3.2310   -0.8690
            28  C1b C     3.0931    1.9483
            29  C5x C    -3.2310   -1.6828
            30  C1a C    -2.1276   -2.7897
            31  C1a C    -2.9379   -2.7897
            32  O1a O    -3.9310   -0.4655
            33  C1d C     3.7931    1.5483
            34  O5x O    -3.9310   -2.0897
            35  C1a C     4.5000    1.1379
            36  C1a C     4.5000    1.9552
            37  O1a O     3.7897    0.7345
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 2
            27   24  28 1
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1
            32   28  33 1
            33   29  34 2
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37    6  11 1
            38    9  13 1
            39   16  22 2
            40   27  29 1
///
ENTRY       C08803                      Compound
NAME        Cucurbitacin O
FORMULA     C30H46O7
MASS        518.3244
REMARK
DBLINKS     CAS: 25383-23-7
            PubChem: 10996
            LIPIDMAPS: LMST01010113
            KNApSAcK: C00003691
            3DMET: B02422
            NIKKAJI: J16.895E
ATOM        37
            1   C1z C     0.2793   -0.4724
            2   C1z C     0.2897    0.3345
            3   C1y C    -0.4207   -0.8724
            4   C1x C     1.6793   -0.4897
            5   C1a C     0.2724   -1.2828
            6   C1y C     0.9966    0.7310
            7   C1x C    -0.4069    0.7483
            8   C1a C     0.2828    1.1483
            9   C1z C    -1.1207   -0.4621
            10  C1x C    -0.4207   -1.6828
            11  C1y C     1.6897    0.3172
            12  C1d C     0.9931    1.5448
            13  C5x C    -1.1138    0.3448
            14  C1y C    -1.8241   -0.8655
            15  C1a C    -1.1276   -1.2724
            16  C2x C    -1.1276   -2.0897
            17  O1a O     2.4724    0.5345
            18  C5a C     1.6897    1.9483
            19  C1a C     0.2828    1.9483
            20  O1a O     0.9897    2.3552
            21  O5x O    -1.8138    0.7621
            22  C2y C    -1.8276   -1.6759
            23  C1x C    -2.5276   -0.4621
            24  C2b C     2.3931    1.5483
            25  O5a O     1.6862    2.7586
            26  C1z C    -2.5276   -2.0862
            27  C1y C    -3.2310   -0.8655
            28  C2b C     3.0931    1.9517
            29  C1y C    -3.2310   -1.6759
            30  C1a C    -2.9414   -2.7862
            31  C1a C    -2.1276   -2.7862
            32  O1a O    -3.9345   -0.4621
            33  C1d C     3.7931    1.5517
            34  O1a O    -3.9345   -2.0862
            35  C1a C     4.4966    1.1448
            36  C1a C     4.4966    1.9586
            37  O1a O     3.7931    0.7448
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1 #Down
            32   28  33 1
            33   29  34 1 #Down
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37    6  11 1
            38    9  13 1
            39   16  22 2
            40   27  29 1
///
ENTRY       C08804                      Compound
NAME        Cucurbitacin P
FORMULA     C30H48O7
MASS        520.34
REMARK
DBLINKS     CAS: 25383-26-0
            PubChem: 10997
            LIPIDMAPS: LMST01010114
            KNApSAcK: C00003692
            3DMET: B02423
            NIKKAJI: J16.894G
ATOM        37
            1   C1z C     0.2828   -0.4793
            2   C1z C     0.2931    0.3310
            3   C1y C    -0.4172   -0.8793
            4   C1x C     1.6828   -0.4966
            5   C1a C     0.2724   -1.2862
            6   C1y C     1.0000    0.7276
            7   C1x C    -0.4034    0.7414
            8   C1a C     0.2862    1.1414
            9   C1z C    -1.1207   -0.4690
            10  C1x C    -0.4172   -1.6897
            11  C1y C     1.6931    0.3138
            12  C1d C     0.9931    1.5379
            13  C5x C    -1.1138    0.3414
            14  C1y C    -1.8241   -0.8690
            15  C1a C    -1.1276   -1.2793
            16  C2x C    -1.1276   -2.0931
            17  O1a O     2.3931    0.7241
            18  C5a C     1.6897    1.9414
            19  C1a C     0.2862    1.9414
            20  O1a O     0.9897    2.3517
            21  O5x O    -1.8103    0.7552
            22  C2y C    -1.8276   -1.6828
            23  C1x C    -2.5276   -0.4655
            24  C1b C     2.3931    1.5414
            25  O5a O     1.6862    2.7552
            26  C1z C    -2.5276   -2.0897
            27  C1y C    -3.2310   -0.8690
            28  C1b C     3.0931    1.9483
            29  C1y C    -3.2310   -1.6828
            30  C1a C    -2.1276   -2.7897
            31  C1a C    -2.9379   -2.7897
            32  O1a O    -3.9310   -0.4655
            33  C1d C     3.7931    1.5483
            34  O1a O    -3.9310   -2.0897
            35  C1a C     4.5000    1.1379
            36  C1a C     4.5000    1.9552
            37  O1a O     3.7897    0.7345
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1 #Down
            32   28  33 1
            33   29  34 1 #Down
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37    6  11 1
            38    9  13 1
            39   16  22 2
            40   27  29 1
///
ENTRY       C08805                      Compound
NAME        Cucurbitacin Q
FORMULA     C32H48O8
MASS        560.3349
REMARK
DBLINKS     CAS: 25383-25-9
            PubChem: 10998
            LIPIDMAPS: LMST01010115
            KNApSAcK: C00003693
            3DMET: B02424
            NIKKAJI: J16.896C
ATOM        40
            1   C1z C     0.0000   -0.4517
            2   C1z C     0.0069    0.3586
            3   C1y C    -0.7069   -0.8586
            4   C1x C     1.4069   -0.4690
            5   C1a C    -0.0103   -1.2655
            6   C1y C     0.7138    0.7552
            7   C1x C    -0.6931    0.7724
            8   C1a C     0.0034    1.1759
            9   C1z C    -1.4069   -0.4448
            10  C1x C    -0.7069   -1.6724
            11  C1y C     1.4172    0.3414
            12  C1d C     0.7103    1.5724
            13  C5x C    -1.4000    0.3690
            14  C1y C    -2.1207   -0.8483
            15  C1a C    -1.4138   -1.2586
            16  C2x C    -1.4138   -2.0759
            17  O1a O     2.1207    0.7552
            18  C5a C     1.4138    1.9793
            19  C1a C     0.0034    1.9793
            20  O1a O     0.7069    2.3897
            21  O5x O    -2.1069    0.7862
            22  C2y C    -2.1241   -1.6655
            23  C1x C    -2.8241   -0.4414
            24  C2b C     2.1207    1.5759
            25  O5a O     1.4103    2.7966
            26  C1z C    -2.8241   -2.0759
            27  C1y C    -3.5310   -0.8483
            28  C2b C     2.8241    1.9828
            29  C1y C    -3.5310   -1.6655
            30  C1a C    -2.4207   -2.7828
            31  C1a C    -3.2379   -2.7828
            32  O1a O    -4.2414   -0.4414
            33  C1d C     3.5310    1.5793
            34  O1a O    -4.2414   -2.0690
            35  O7a O     3.5276    0.7621
            36  C1a C     4.2345    1.1724
            37  C1a C     4.2345    1.9931
            38  C7a C     3.5241   -0.0517
            39  C1a C     4.2276   -0.4655
            40  O6a O     2.8103   -0.4586
BOND        43
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1 #Down
            19   12  20 1 #Up
            20   13  21 2
            21   14  22 1
            22   14  23 1
            23   18  24 1
            24   18  25 2
            25   22  26 1
            26   23  27 1
            27   24  28 2
            28   26  29 1
            29   26  30 1
            30   26  31 1
            31   27  32 1 #Down
            32   28  33 1
            33   29  34 1 #Down
            34   33  35 1
            35   33  36 1
            36   33  37 1
            37   35  38 1
            38   38  39 1
            39   38  40 2
            40    6  11 1
            41    9  13 1
            42   16  22 2
            43   27  29 1
///
ENTRY       C08806                      Compound
NAME        Cucurbitacin S
FORMULA     C30H42O6
MASS        498.2981
REMARK
DBLINKS     CAS: 60137-06-6
            PubChem: 10999
            LIPIDMAPS: LMST01010116
            KNApSAcK: C00003694
            3DMET: B02425
            NIKKAJI: J18.056D
ATOM        36
            1   C1z C     0.3724   -0.4172
            2   C1y C    -0.3310   -0.8207
            3   C1z C     0.3828    0.3931
            4   C1x C     1.7828   -0.4310
            5   C1a C     0.3655   -1.2310
            6   C1z C    -1.0345   -0.4103
            7   C1x C    -0.3310   -1.6379
            8   C1y C     1.0897    0.7931
            9   C1x C    -0.3172    0.8069
            10  C1a C     0.3793    1.2103
            11  C1y C     1.7828    0.3793
            12  C1y C    -1.7448   -0.8138
            13  C5x C    -1.0276    0.4069
            14  C1a C    -1.0414   -1.2241
            15  C2x C    -1.0414   -2.0414
            16  C1y C     0.9759    1.5931
            17  O2x O     2.5379    0.6655
            18  C2y C    -1.7483   -1.6310
            19  C2x C    -2.4483   -0.4069
            20  O5x O    -1.7310    0.8207
            21  C5x C     1.5310    2.1793
            22  C1a C     0.1828    1.8103
            23  C1y C     2.7828    1.4379
            24  C1z C    -2.4483   -2.0379
            25  C2y C    -3.1586   -0.8138
            26  C1x C     2.3310    2.1069
            27  O5x O     1.5241    2.9966
            28  C1d C     3.5966    1.4379
            29  C5x C    -3.1586   -1.6310
            30  C1a C    -2.0483   -2.7448
            31  C1a C    -2.8621   -2.7448
            32  O1a O    -3.8655   -0.4069
            33  C1a C     4.4103    1.4379
            34  C1a C     4.0000    2.1483
            35  O1a O     4.1759    0.8621
            36  O5x O    -3.8655   -2.0414
BOND        40
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    8  16 1
            16   11  17 1 #Down
            17   12  18 1
            18   12  19 1
            19   13  20 2
            20   16  21 1
            21   16  22 1 #Down
            22   17  23 1
            23   18  24 1
            24   19  25 2
            25   21  26 1
            26   21  27 2
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1
            30   24  31 1
            31   25  32 1
            32   28  33 1
            33   28  34 1
            34   28  35 1
            35   29  36 2
            36    8  11 1
            37    9  13 1
            38   15  18 2
            39   23  26 1
            40   25  29 1
///
ENTRY       C08807                      Compound
NAME        11-Deoxocucurbitacin I
FORMULA     C30H44O6
MASS        500.3138
REMARK
DBLINKS     CAS: 98941-76-5
            PubChem: 11000
            KNApSAcK: C00003695
            3DMET: B02426
            NIKKAJI: J2.767.157H
ATOM        36
            1   C1y C    -0.4724   -0.8552
            2   C1z C     0.2276   -0.4552
            3   C1z C    -1.1724   -0.4448
            4   C1x C    -0.4724   -1.6655
            5   C1z C     0.2379    0.3517
            6   C1x C     1.6276   -0.4724
            7   C1a C     0.2207   -1.2621
            8   C1y C    -1.8759   -0.8448
            9   C1x C    -1.1655    0.3655
            10  C1a C    -1.1793   -1.2552
            11  C2x C    -1.1793   -2.0690
            12  C1y C     0.9448    0.7517
            13  C1x C    -0.4586    0.7655
            14  C1a C     0.2310    1.1655
            15  C1y C     1.6379    0.3345
            16  C2y C    -1.8793   -1.6586
            17  C2x C    -2.5759   -0.4414
            18  C1d C     0.9483    1.5621
            19  O1a O     2.3414    0.7483
            20  C1z C    -2.5759   -2.0655
            21  C2y C    -3.2828   -0.8448
            22  C5a C     1.6483    1.9621
            23  C1a C     0.2414    1.9655
            24  O1a O     0.9448    2.3759
            25  C5x C    -3.2828   -1.6586
            26  C1a C    -2.9931   -2.7655
            27  C1a C    -2.1793   -2.7655
            28  O1a O    -3.9862   -0.4414
            29  C2b C     2.3517    1.5586
            30  O5a O     1.6517    2.7759
            31  O5x O    -3.9862   -2.0690
            32  C2b C     3.0517    1.9586
            33  C1d C     3.7517    1.5552
            34  C1a C     4.4586    1.1448
            35  C1a C     4.4586    1.9621
            36  O1a O     3.7483    0.7414
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Up
            14    6  15 1
            15    8  16 1
            16    8  17 1
            17   12  18 1
            18   15  19 1 #Down
            19   16  20 1
            20   17  21 2
            21   18  22 1
            22   18  23 1 #Down
            23   18  24 1 #Up
            24   20  25 1
            25   20  26 1
            26   20  27 1
            27   21  28 1
            28   22  29 1
            29   22  30 2
            30   25  31 2
            31   29  32 2
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36    9  13 1
            37   11  16 2
            38   12  15 1
            39   21  25 1
///
ENTRY       C08808                      Compound
NAME        Gratiogenin
FORMULA     C30H48O4
MASS        472.3553
REMARK
DBLINKS     CAS: 7067-16-5
            PubChem: 11001
            3DMET: B02427
            NIKKAJI: J16.182I
ATOM        34
            1   C1z C    10.9568  -10.4665
            2   O2x O    11.7361  -10.2561
            3   C1x C    10.5120   -9.7906
            4   C1a C    10.1671  -10.2492
            5   C1y C    11.7740   -9.4492
            6   C1x C    11.0154   -9.1596
            7   C1d C    12.4642   -8.9974
            8   O1a O    13.2007   -9.3693
            9   C1a C    12.4181   -8.1737
            10  C1a C    13.1750   -8.5792
            11  C1y C    10.9542  -11.2750
            12  C1z C    10.2388  -12.4761
            13  C1y C     9.5353  -12.8795
            14  C1z C    10.2457  -11.6692
            15  C1x C    11.6388  -12.4933
            16  C1a C    10.2284  -13.2864
            17  C1z C     8.8353  -12.4692
            18  C1x C     9.5353  -13.6899
            19  C1x C     9.5491  -11.2588
            20  C1a C    10.2422  -10.8554
            21  C1x C    11.6457  -11.6830
            22  C1y C     8.1319  -12.8726
            23  C5x C     8.8422  -11.6554
            24  C1a C     8.8284  -13.2795
            25  C2x C     8.8284  -14.0968
            26  C2y C     8.1284  -13.6830
            27  C1x C     7.4284  -12.4657
            28  O5x O     8.1457  -11.2450
            29  C1z C     7.4284  -14.0933
            30  C1x C     6.7250  -12.8726
            31  C1y C     6.7250  -13.6830
            32  C1a C     7.0181  -14.7933
            33  C1a C     7.8284  -14.7933
            34  O1a O     6.0216  -14.0864
BOND        38
            1     5   6 1
            2     5   7 1 #Up
            3    11   1 1
            4     7   8 1
            5     1   2 1
            6     7   9 1
            7     1   3 1
            8     7  10 1
            9     1   4 1 #Up
            10    2   5 1
            11    3   6 1
            12   12  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 1 #Down
            16   13  17 1
            17   13  18 1
            18   14  11 1
            19   14  19 1
            20   14  20 1 #Up
            21   15  21 1
            22   17  22 1
            23   17  23 1
            24   17  24 1 #Up
            25   18  25 1
            26   22  26 1
            27   22  27 1
            28   23  28 2
            29   26  29 1
            30   27  30 1
            31   29  31 1
            32   29  32 1
            33   29  33 1
            34   31  34 1 #Up
            35   11  21 1
            36   19  23 1
            37   25  26 2
            38   30  31 1
///
ENTRY       C08809                      Compound
NAME        Spinoside A
FORMULA     C39H56O12
MASS        716.3772
REMARK
DBLINKS     CAS: 119626-74-3
            PubChem: 11002
            3DMET: B02428
            NIKKAJI: J2.767.215I
ATOM        51
            1   C1z C     4.0057  -12.6427
            2   C1z C     4.0161  -11.8323
            3   C1y C     3.3023  -13.0461
            4   C1x C     5.4126  -12.6599
            5   C1a C     3.9988  -13.4565
            6   C1y C     4.7230  -11.4323
            7   C1x C     3.3161  -11.4185
            8   C1a C     4.0092  -11.0151
            9   C1z C     2.5988  -12.6323
            10  C1x C     3.3023  -13.8599
            11  C1y C     5.4230  -11.8496
            12  C1d C     4.7195  -10.6185
            13  C1x C     2.6057  -11.8185
            14  C1y C     1.8885  -13.0392
            15  C1a C     2.5919  -13.4461
            16  C2x C     2.5919  -14.2668
            17  C5a C     5.4230  -10.2082
            18  C1a C     4.0092  -10.2082
            19  O1a O     4.7126   -9.8013
            20  C2y C     1.8850  -13.8565
            21  C2x C     1.1850  -12.6289
            22  C2b C     6.1264  -10.6151
            23  O5a O     5.4195   -9.3944
            24  C1z C     1.1850  -14.2634
            25  C2y C     0.4781  -13.0392
            26  C2b C     6.8299  -10.2047
            27  C5x C     0.4781  -13.8565
            28  C1a C     0.7678  -14.9737
            29  C1a C     1.5850  -14.9737
            30  O1a O    -0.2322  -12.6289
            31  C1d C     7.5402  -10.6082
            32  O5x O    -0.2357  -14.2599
            33  C1a C     8.2436  -10.1978
            34  C1a C     7.5367   -9.7944
            35  O1a O     8.2436  -11.0185
            36  C1y C     6.8299  -11.8392
            37  C1y C     6.8230  -12.6565
            38  O2x O     7.5436  -11.4358
            39  C1y C     7.5299  -13.0703
            40  O7a O     6.1161  -13.0565
            41  C1x C     8.2471  -11.8496
            42  C1y C     8.2402  -12.6668
            43  O1a O     7.5230  -13.8875
            44  C7a C     6.1092  -13.8737
            45  O7a O     8.9436  -13.0806
            46  C1a C     5.5264  -14.4496
            47  O6a O     6.6885  -14.4496
            48  C7a C     9.6540  -12.6806
            49  C1a C     9.6471  -11.8634
            50  O6a O    10.3643  -13.0875
            51  O2a O     6.1191  -11.4204
BOND        55
            1    12  17 1
            2    12  18 1 #Down
            3    12  19 1 #Up
            4    14  20 1
            5    14  21 1
            6    17  22 1
            7    17  23 2
            8    20  24 1
            9    21  25 2
            10   22  26 2
            11   24  27 1
            12   24  28 1
            13   24  29 1
            14   25  30 1
            15   26  31 1
            16   27  32 2
            17   31  33 1
            18   31  34 1
            19   31  35 1
            20    6  11 1
            21    9  13 1
            22   16  20 2
            23   25  27 1
            24    1   2 1
            25    1   3 1
            26    1   4 1
            27    1   5 1 #Down
            28    2   6 1
            29    2   7 1
            30    2   8 1 #Up
            31    3   9 1
            32    3  10 1
            33    4  11 1
            34    6  12 1
            35    7  13 1
            36    9  14 1
            37    9  15 1 #Up
            38   36  37 1
            39   36  38 1
            40   37  39 1
            41   37  40 1 #Up
            42   38  41 1
            43   39  42 1
            44   39  43 1 #Down
            45   40  44 1
            46   42  45 1 #Down
            47   44  46 1
            48   44  47 2
            49   45  48 1
            50   48  49 1
            51   48  50 2
            52   41  42 1
            53   10  16 1
            54   36  51 1 #Down
            55   11  51 1 #Down
///
ENTRY       C08810                      Compound
NAME        Ajugalactone
FORMULA     C29H40O8
MASS        516.2723
REMARK
DBLINKS     CAS: 42975-12-2
            PubChem: 11003
            ChEBI: 27984
            KNApSAcK: C00003642
            3DMET: B02429
            NIKKAJI: J17.007K
ATOM        37
            1   C1z C     0.1310   -0.8897
            2   C1z C     0.1379   -0.0759
            3   C2y C    -0.5724   -1.2862
            4   C1x C     1.5310   -0.9000
            5   O1a O     0.1207   -1.6965
            6   C1y C     0.8448    0.3172
            7   C5x C    -0.5586    0.3345
            8   C1a C     0.1345    0.7379
            9   C1y C    -1.2724   -0.8793
            10  C2x C    -0.5724   -2.1000
            11  C1x C     1.5379   -0.0931
            12  C1d C     0.8414    1.1276
            13  C1x C    -1.2655   -0.0690
            14  O5x O    -0.5517    1.1448
            15  C1z C    -1.9759   -1.2793
            16  C5x C    -1.2793   -2.5035
            17  C1y C     1.5379    1.5379
            18  C1a C     0.1345    1.5379
            19  O1a O     0.8379    1.9414
            20  C1y C    -1.9793   -2.0931
            21  C1x C    -2.6793   -0.8759
            22  C1a C    -1.9828   -0.4690
            23  O5x O    -1.2828   -3.3172
            24  C1x C     2.2414    1.1276
            25  O7x O     1.5379    2.3483
            26  C1x C    -2.6793   -2.5000
            27  C1y C    -3.3828   -1.2793
            28  C2y C     2.9448    1.5345
            29  C7x C     2.2448    2.7483
            30  C1y C    -3.3828   -2.0931
            31  O1a O    -4.0862   -0.8759
            32  C2y C     2.9448    2.3448
            33  C1b C     3.6414    1.1379
            34  O6a O     2.2448    3.5621
            35  O1a O    -4.0862   -2.4966
            36  C1a C     3.6448    2.7483
            37  C1a C     4.3448    1.5448
BOND        41
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 2
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1 #Down
            18   12  19 1 #Up
            19   15  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   16  23 2
            23   17  24 1
            24   17  25 1
            25   20  26 1
            26   21  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   27  31 1 #Up
            31   28  32 2
            32   28  33 1
            33   29  34 2
            34   30  35 1 #Up
            35   32  36 1
            36   33  37 1
            37    6  11 1
            38    9  13 1
            39   16  20 1
            40   27  30 1
            41   29  32 1
///
ENTRY       C08811                      Compound
NAME        Ajugasterone C
FORMULA     C27H44O7
MASS        480.3087
REMARK
DBLINKS     CAS: 23044-80-6
            PubChem: 11004
            KNApSAcK: C00003643
            3DMET: B02430
            NIKKAJI: J16.203E
ATOM        34
            1   C2y C    -0.3138   -0.9345
            2   C1z C     0.3862   -0.5345
            3   C1y C    -1.0138   -0.5276
            4   C2x C    -0.3138   -1.7448
            5   C1z C     0.3966    0.2724
            6   C1x C     1.7862   -0.5517
            7   O1a O     0.3793   -1.3448
            8   C1z C    -1.7172   -0.9276
            9   C1y C    -1.0069    0.2828
            10  C5x C    -1.0207   -2.1517
            11  C1y C     1.1035    0.6690
            12  C1x C    -0.3000    0.6862
            13  C1a C     0.3897    1.0862
            14  C1x C     1.7966    0.2552
            15  C1y C    -1.7207   -1.7414
            16  C1x C    -2.4172   -0.5241
            17  C1a C    -1.7241   -0.1138
            18  O1a O    -1.7138    0.6931
            19  O5x O    -1.0310   -2.9621
            20  C1d C     1.1069    1.4793
            21  C1x C    -2.4172   -2.1483
            22  C1y C    -3.1241   -0.9276
            23  C1c C     1.8069    1.8793
            24  C1a C     0.4000    1.8862
            25  O1a O     1.1035    2.2931
            26  C1y C    -3.1241   -1.7414
            27  O1a O    -3.8310   -0.5241
            28  C1b C     2.5103    1.4759
            29  O1a O     1.8035    2.6931
            30  O1a O    -3.8310   -2.1448
            31  C1b C     3.2103    1.8759
            32  C1c C     3.9103    1.4724
            33  C1a C     4.6172    1.8724
            34  C1a C     3.9069    0.6586
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17    9  18 1 #Down
            18   10  19 2
            19   11  20 1
            20   15  21 1
            21   16  22 1
            22   20  23 1
            23   20  24 1 #Down
            24   20  25 1 #Up
            25   21  26 1
            26   22  27 1 #Up
            27   23  28 1
            28   23  29 1 #Down
            29   26  30 1 #Up
            30   28  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34    9  12 1
            35   10  15 1
            36   11  14 1
            37   22  26 1
///
ENTRY       C08813                      Compound
NAME        Brassicasterol
FORMULA     C28H46O
MASS        398.3549
REMARK
DBLINKS     CAS: 474-67-9
            PubChem: 11006
            KNApSAcK: C00003646
            3DMET: B02432
            NIKKAJI: J12.044H
ATOM        29
            1   C1y C     0.1655   -0.5966
            2   C1y C    -0.5310   -0.9966
            3   C1z C     0.1759    0.2069
            4   C1x C     1.5621   -0.6138
            5   C1y C    -1.2276   -0.5897
            6   C1x C    -0.5310   -1.8069
            7   C1y C     0.8793    0.6000
            8   C1x C    -0.5172    0.6138
            9   C1a C     0.1690    1.0138
            10  C1x C     1.5690    0.1897
            11  C1z C    -1.9276   -0.9897
            12  C1x C    -1.2207    0.2172
            13  C2x C    -1.2345   -2.2103
            14  C1c C     0.8724    1.4069
            15  C2y C    -1.9310   -1.8000
            16  C1x C    -2.6276   -0.5862
            17  C1a C    -1.9345   -0.1793
            18  C2b C     1.5690    1.8103
            19  C1a C     0.1690    1.8103
            20  C1x C    -2.6276   -2.2069
            21  C1x C    -3.3310   -0.9897
            22  C2b C     2.2655    1.4103
            23  C1y C    -3.3310   -1.8000
            24  C1c C     2.9655    1.8138
            25  O1a O    -4.0310   -2.2000
            26  C1c C     3.6621    1.4138
            27  C1a C     2.9621    2.6241
            28  C1a C     3.6621    0.6103
            29  C1a C     4.3621    1.8207
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   24  27 1 #Down
            27   26  28 1
            28   26  29 1
            29    7  10 1
            30    8  12 1
            31   13  15 2
            32   21  23 1
///
ENTRY       C08814                      Compound
NAME        Brassinolide
FORMULA     C28H48O6
MASS        480.3451
REMARK
REACTION    R07471
PATHWAY     ko00905  Brassinosteroid biosynthesis
            map01060  Biosynthesis of plant secondary metabolites
            map01062  Biosynthesis of terpenoids and steroids
            map01070  Biosynthesis of plant hormones
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.14.-.-
DBLINKS     CAS: 72962-43-7
            PubChem: 11007
            ChEBI: 28277
            KNApSAcK: C00000176
            3DMET: B02433
            NIKKAJI: J11.958J
ATOM        34
            1   C1y C    27.8761  -18.3506
            2   C1y C    29.1016  -17.7029
            3   C1y C    26.7087  -17.6211
            4   C1x C    28.0220  -19.7222
            5   C1z C    29.1424  -16.3313
            6   C1x C    31.4770  -17.7204
            7   C1z C    25.4072  -18.0705
            8   C1x C    26.7555  -16.2438
            9   O7x O    27.0415  -20.7027
            10  C1y C    30.3622  -15.6893
            11  C1x C    27.9810  -15.5959
            12  C1a C    29.1307  -14.9598
            13  C1x C    31.5295  -16.4189
            14  C1y C    24.9404  -19.3604
            15  C1x C    24.5259  -17.0316
            16  C7x C    25.6699  -20.5392
            17  C1c C    30.3505  -14.3236
            18  C1x C    23.6038  -19.6171
            19  C1y C    23.1778  -17.2769
            20  O6a O    24.9345  -21.6948
            21  C1c C    31.5295  -13.6409
            22  C1a C    29.1600  -13.6409
            23  C1y C    22.7168  -18.5725
            24  O1a O    22.4834  -16.0862
            25  C1c C    32.7083  -14.3179
            26  O1a O    31.5236  -12.2752
            27  O1a O    21.3862  -18.9227
            28  C1c C    33.8931  -13.6349
            29  O1a O    32.7026  -15.8935
            30  C1c C    35.0721  -14.3119
            31  C1a C    33.8873  -12.2635
            32  C1a C    36.2569  -13.6292
            33  C1a C    35.0721  -15.6776
            34  C1a C    25.3993  -16.6691
BOND        37
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 1
            8     5  10 1
            9     5  11 1
            10    5  12 1 #Up
            11    6  13 1
            12    7  14 1
            13    7  15 1
            14    9  16 1
            15   10  17 1
            16   14  18 1
            17   15  19 1
            18   16  20 2
            19   17  21 1
            20   17  22 1 #Down
            21   18  23 1
            22   19  24 1 #Down
            23   21  25 1
            24   21  26 1 #Up
            25   23  27 1 #Down
            26   25  28 1
            27   25  29 1 #Up
            28   28  30 1
            29   28  31 1 #Up
            30   30  32 1
            31   30  33 1
            32    8  11 1
            33   10  13 1
            34   14  16 1
            35   19  23 1
            36    7  34 1 #Up
            37    1   2 1
///
ENTRY       C08815                      Compound
NAME        Agar
DBLINKS     CAS: 9002-18-0
            PubChem: 11008
///
ENTRY       C08816                      Compound
NAME        Cyasterone
FORMULA     C29H44O8
MASS        520.3036
REMARK
DBLINKS     CAS: 17086-76-9
            PubChem: 11009
            ChEBI: 29012
            KNApSAcK: C00003649
            3DMET: B02434
            NIKKAJI: J14.927F
ATOM        37
            1   C1z C    15.9944  -14.4704
            2   C2y C    15.2883  -14.8773
            3   C1z C    16.0047  -13.6642
            4   C1x C    17.3971  -14.4911
            5   O1a O    15.9841  -15.2835
            6   C1y C    14.5923  -14.4635
            7   C2x C    15.2883  -15.6904
            8   C1y C    16.7082  -13.2719
            9   C1x C    15.3020  -13.2546
            10  C1a C    15.9978  -12.8512
            11  C1x C    17.4040  -13.6815
            12  C1z C    13.8862  -14.8669
            13  C1x C    14.5992  -13.6539
            14  C5x C    14.5855  -16.0897
            15  C1d C    16.7151  -12.4622
            16  C1y C    13.8828  -15.6835
            17  C1x C    13.1835  -14.4600
            18  C1a C    13.8793  -14.0539
            19  O5x O    14.5820  -16.8992
            20  C1c C    17.4178  -12.0553
            21  C1a C    16.0047  -12.0518
            22  O1a O    16.7082  -11.6491
            23  C1x C    13.1835  -16.0862
            24  C1y C    12.4807  -14.8669
            25  C1b C    18.1171  -12.4656
            26  O1a O    17.4109  -11.2457
            27  C1y C    12.4807  -15.6835
            28  O1a O    11.7780  -14.4600
            29  C1y C    18.8164  -12.0656
            30  O1a O    11.7780  -16.0862
            31  C1y C    19.5949  -12.2725
            32  C1y C    18.7716  -11.2595
            33  C7x C    20.0357  -11.5974
            34  O7x O    19.5260  -10.9740
            35  O6a O    20.8529  -11.5940
            36  C1a C    19.8904  -13.0386
            37  C1a C    18.0836  -10.8147
BOND        41
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Down
            4     2   6 1
            5     2   7 2
            6     3   8 1
            7     3   9 1
            8     3  10 1 #Up
            9     4  11 1
            10    6  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14   12  16 1
            15   12  17 1
            16   12  18 1 #Up
            17   14  19 2
            18   15  20 1
            19   15  21 1 #Down
            20   15  22 1 #Up
            21   16  23 1
            22   17  24 1
            23   20  25 1
            24   20  26 1 #Down
            25   23  27 1
            26   24  28 1 #Up
            27   25  29 1
            28   27  30 1 #Up
            29   29  31 1
            30   29  32 1
            31   31  33 1
            32   32  34 1
            33   33  35 2
            34    8  11 1
            35    9  13 1
            36   14  16 1
            37   24  27 1
            38   33  34 1
            39   31  36 1 #Up
            40    1   2 1
            41   32  37 1 #Up
///
ENTRY       C08817                      Compound
NAME        Fucosterol
FORMULA     C29H48O
MASS        412.3705
REMARK
COMMENT     Source: Fucaceae [TAX:3010]
PATHWAY     map01060  Biosynthesis of plant secondary metabolites
DBLINKS     CAS: 17605-67-3
            PubChem: 11010
            ChEBI: 27865
            LipidBank: SST0071 SST9069
            KNApSAcK: C00003653
            3DMET: B02435
            NIKKAJI: J9.102B
ATOM        30
            1   C1y C    -0.6103   -1.1035
            2   C1y C     0.0897   -0.7034
            3   C1y C    -1.3103   -0.6966
            4   C1x C    -0.6103   -1.9138
            5   C1z C     0.1000    0.1069
            6   C1x C     1.4897   -0.7172
            7   C1z C    -2.0138   -1.0966
            8   C1x C    -1.3035    0.1138
            9   C2x C    -1.3172   -2.3207
            10  C1y C     0.8069    0.5000
            11  C1x C    -0.5966    0.5172
            12  C1a C     0.0931    0.9207
            13  C1x C     1.5000    0.0897
            14  C2y C    -2.0172   -1.9103
            15  C1x C    -2.7172   -0.6931
            16  C1a C    -2.0207   -0.2828
            17  C1c C     0.8034    1.3103
            18  C1x C    -2.7172   -2.3172
            19  C1x C    -3.4207   -1.0966
            20  C1b C     1.5000    1.7207
            21  C1a C     0.0931    1.7207
            22  C1y C    -3.4207   -1.9103
            23  C1b C     2.2034    1.3172
            24  O1a O    -4.1241   -2.3172
            25  C2c C     2.9035    1.7241
            26  C1c C     3.6034    1.3207
            27  C2b C     2.9035    2.5379
            28  C1a C     3.6034    0.5103
            29  C1a C     4.3069    1.7310
            30  C1a C     2.2034    2.9379
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 1
            22   20  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30    8  11 1
            31    9  14 2
            32   10  13 1
            33   19  22 1
///
ENTRY       C08818                      Compound
NAME        Carrageenan
REMARK      Same as: D03411
DBLINKS     CAS: 9000-07-1
            PubChem: 11011
            ChEBI: 3435
            NIKKAJI: J203.713K
///
ENTRY       C08819                      Compound
NAME        Inokosterone
FORMULA     C27H44O7
MASS        480.3087
REMARK
COMMENT     Source: Callinectes sapidus [TAX:6763]
DBLINKS     CAS: 15130-85-5
            PubChem: 11012
            ChEBI: 27495
            KNApSAcK: C00003655
            3DMET: B02436
            NIKKAJI: J39.047J
ATOM        34
            1   C1z C     0.1828   -0.5621
            2   C2y C    -0.5172   -0.9621
            3   C1z C     0.1931    0.2483
            4   C1x C     1.5828   -0.5793
            5   O1a O     0.1759   -1.3690
            6   C1y C    -1.2172   -0.5517
            7   C2x C    -0.5172   -1.7724
            8   C1y C     0.9000    0.6448
            9   C1x C    -0.5034    0.6586
            10  C1a C     0.1897    1.0586
            11  C1x C     1.5931    0.2310
            12  C1z C    -1.9207   -0.9517
            13  C1x C    -1.2103    0.2586
            14  C5x C    -1.2241   -2.1759
            15  C1d C     0.8966    1.4552
            16  C1y C    -1.9241   -1.7655
            17  C1x C    -2.6241   -0.5483
            18  C1a C    -1.9276   -0.1414
            19  O5x O    -1.2276   -2.9897
            20  C1c C     1.5931    1.8586
            21  C1a C     0.1897    1.8586
            22  O1a O     0.8931    2.2690
            23  C1x C    -2.6241   -2.1724
            24  C1y C    -3.3276   -0.9517
            25  C1b C     2.2966    1.4586
            26  O1a O     1.5897    2.6724
            27  C1y C    -3.3276   -1.7655
            28  O1a O    -4.0310   -0.5483
            29  C1b C     2.9966    1.8621
            30  O1a O    -4.0310   -2.1759
            31  C1c C     3.6966    1.4621
            32  C1b C     4.4000    1.8690
            33  C1a C     3.6966    0.6517
            34  O1a O     5.1000    1.4621
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   12  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   14  19 2
            19   15  20 1
            20   15  21 1 #Down
            21   15  22 1 #Up
            22   16  23 1
            23   17  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   24  28 1 #Up
            28   25  29 1
            29   27  30 1 #Up
            30   29  31 1
            31   31  32 1
            32   31  33 1 #Down
            33   32  34 1
            34    8  11 1
            35    9  13 1
            36   14  16 1
            37   24  27 1
///
ENTRY       C08820                      Compound
NAME        Cholla gum
DBLINKS     CAS: 58051-70-0
            PubChem: 11013
///
ENTRY       C08821                      Compound
NAME        Isofucosterol;
            delta5-Avenasterol
FORMULA     C29H48O
MASS        412.3705
REMARK
REACTION    R07487 R07488
PATHWAY     ko00100  Steroid biosynthesis
            ko01110  Biosynthesis of secondary metabolites
ENZYME      1.3.1.72
DBLINKS     CAS: 481-14-1
            PubChem: 11014
            LipidBank: SST9070
            KNApSAcK: C00003656
            3DMET: B02437
            NIKKAJI: J12.392G
ATOM        30
            1   C1y C    -0.6621   -1.1000
            2   C1y C     0.0379   -0.7000
            3   C1y C    -1.3621   -0.6931
            4   C1x C    -0.6621   -1.9103
            5   C1z C     0.0483    0.1103
            6   C1x C     1.4379   -0.7138
            7   C1z C    -2.0655   -1.0931
            8   C1x C    -1.3552    0.1172
            9   C2x C    -1.3690   -2.3172
            10  C1y C     0.7552    0.5034
            11  C1x C    -0.6483    0.5207
            12  C1a C     0.0448    0.9241
            13  C1x C     1.4483    0.0931
            14  C2y C    -2.0690   -1.9069
            15  C1x C    -2.7655   -0.6897
            16  C1a C    -2.0724   -0.2793
            17  C1c C     0.7621    1.3138
            18  C1x C    -2.7655   -2.3138
            19  C1x C    -3.4724   -1.0931
            20  C1b C     1.4621    1.7207
            21  C1a C     0.0517    1.7241
            22  C1y C    -3.4724   -1.9069
            23  C1b C     2.1655    1.3103
            24  O1a O    -4.1759   -2.3138
            25  C2c C     2.8655    1.7138
            26  C1c C     3.5655    1.3069
            27  C2b C     2.8655    2.5276
            28  C1a C     3.5655    0.5000
            29  C1a C     4.2690    1.7138
            30  C1a C     3.5655    2.9276
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 1
            22   20  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   25  26 1
            26   25  27 2
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30    8  11 1
            31    9  14 2
            32   10  13 1
            33   19  22 1
///
ENTRY       C08822                      Compound
NAME        Gum arabic
DBLINKS     CAS: 9000-01-5
            PubChem: 11015
            NIKKAJI: J2.523.247J J203.711D
///
ENTRY       C08823                      Compound
NAME        Lichesterol
FORMULA     C28H44O
MASS        396.3392
DBLINKS     CAS: 50657-31-3
            PubChem: 11016
            KNApSAcK: C00003658
            3DMET: B02438
            NIKKAJI: J10.229F
ATOM        29
            1   C1y C     0.1655   -0.5966
            2   C2y C    -0.5310   -0.9966
            3   C1z C     0.1759    0.2069
            4   C1x C     1.5621   -0.6138
            5   C2y C    -1.2379   -0.5897
            6   C1x C    -0.5310   -1.8069
            7   C1y C     0.8793    0.6000
            8   C1x C    -0.5172    0.6172
            9   C1a C     0.1690    1.0138
            10  C1x C     1.5724    0.1897
            11  C1z C    -1.9276   -0.9897
            12  C1x C    -1.2207    0.2172
            13  C2x C    -1.2345   -2.2069
            14  C1c C     0.8724    1.4069
            15  C2y C    -1.9310   -1.8000
            16  C1x C    -2.6276   -0.5862
            17  C1a C    -1.9345   -0.1793
            18  C2b C     1.5690    1.8103
            19  C1a C     0.1690    1.8069
            20  C1x C    -2.6276   -2.2069
            21  C1x C    -3.3310   -0.9897
            22  C2b C     2.2655    1.4103
            23  C1y C    -3.3310   -1.8000
            24  C1c C     2.9655    1.8138
            25  O1a O    -4.0276   -2.2069
            26  C1c C     3.6621    1.4138
            27  C1a C     2.9621    2.6241
            28  C1a C     4.3621    1.8207
            29  C1a C     3.6621    0.6069
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   24  27 1 #Down
            27   26  28 1
            28   26  29 1
            29    7  10 1
            30    8  12 1
            31   13  15 2
            32   21  23 1
///
ENTRY       C08824                      Compound
NAME        Gum ghatti
DBLINKS     CAS: 9000-28-6
            PubChem: 11017
///
ENTRY       C08825                      Compound
NAME        Lophenol;
            4-Methylcholest-7-en-3-ol;
            4alpha-Methyl-5alpha-cholest-7-en-3beta-ol
FORMULA     C28H48O
MASS        400.3705
REMARK
REACTION    R05691
ENZYME      1.1.1.270
DBLINKS     CAS: 481-25-4
            PubChem: 11018
            ChEBI: 18378
            LipidBank: SST9076
            KNApSAcK: C00003659
            3DMET: B02439
            NIKKAJI: J12.379J
ATOM        29
            1   C1y C    17.6733  -14.5871
            2   C2y C    16.9733  -14.9940
            3   C1z C    17.6836  -13.7802
            4   C1x C    19.0733  -14.6078
            5   C1y C    16.2733  -14.5802
            6   C2x C    16.9733  -15.8043
            7   C1y C    18.3905  -13.3871
            8   C1x C    16.9871  -13.3733
            9   C1a C    17.6767  -12.9698
            10  C1x C    19.0836  -13.7974
            11  C1z C    15.5698  -14.9836
            12  C1x C    16.2802  -13.7698
            13  C1x C    16.2664  -16.2078
            14  C1c C    18.3871  -12.5767
            15  C1y C    15.5664  -15.7974
            16  C1x C    14.8664  -14.5767
            17  C1a C    15.5629  -14.1733
            18  C1b C    19.0836  -12.1698
            19  C1a C    17.6767  -12.1698
            20  C1y C    14.8664  -16.2043
            21  C1x C    14.1629  -14.9836
            22  C1b C    19.7871  -12.5733
            23  C1y C    14.1629  -15.7974
            24  C1a C    14.8560  -17.0181
            25  C1b C    20.4871  -12.1629
            26  O1a O    13.4595  -16.2078
            27  C1c C    21.1871  -12.5698
            28  C1a C    21.1871  -13.3767
            29  C1a C    21.8905  -12.1595
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 1 #Down
            24   22  25 1
            25   23  26 1 #Up
            26   25  27 1
            27   27  28 1
            28   27  29 1
            29    7  10 1
            30    8  12 1
            31   13  15 1
            32   21  23 1
///
ENTRY       C08826                      Compound
NAME        Gum karaya
DBLINKS     CAS: 9000-36-6
            PubChem: 11019
///
ENTRY       C08827                      Compound
NAME        Gum tragacanth;
            Tragacanth
DBLINKS     CAS: 9000-65-1
            PubChem: 11020
            NIKKAJI: J203.714I
///
ENTRY       C08828                      Compound
NAME        Mesquite gum
DBLINKS     CAS: 9000-47-9
            PubChem: 11021
///
ENTRY       C08829                      Compound
NAME        Makisterone B
FORMULA     C28H46O7
MASS        494.3244
REMARK
DBLINKS     CAS: 20512-31-6
            PubChem: 11022
            ChEBI: 27620
            KNApSAcK: C00003660
            3DMET: B05294
            NIKKAJI: J15.182C
ATOM        35
            1   C2y C    -0.6172   -1.0379
            2   C1z C     0.0828   -0.6379
            3   C1y C    -1.3172   -0.6276
            4   C2x C    -0.6172   -1.8483
            5   C1z C     0.0931    0.1690
            6   C1x C     1.4828   -0.6552
            7   O1a O     0.0759   -1.4448
            8   C1z C    -2.0241   -1.0310
            9   C1x C    -1.3103    0.1828
            10  C5x C    -1.3241   -2.2517
            11  C1y C     0.8000    0.5690
            12  C1x C    -0.6034    0.5828
            13  C1a C     0.0862    0.9828
            14  C1x C     1.4931    0.1517
            15  C1y C    -2.0276   -1.8414
            16  C1x C    -2.7207   -0.6241
            17  C1a C    -2.0310   -0.2172
            18  O5x O    -1.3345   -3.0621
            19  C1d C     0.8034    1.3793
            20  C1x C    -2.7207   -2.2517
            21  C1y C    -3.4310   -1.0310
            22  C1c C     1.5035    1.7793
            23  C1a C     0.0966    1.7828
            24  O1a O     0.8000    2.1931
            25  C1y C    -3.4310   -1.8414
            26  O1a O    -4.1310   -0.6241
            27  C1b C     2.2069    1.3759
            28  O1a O     1.5000    2.5931
            29  O1a O    -4.1310   -2.2517
            30  C1c C     2.9069    1.7759
            31  C1c C     3.6069    1.3690
            32  C1a C     2.9035    2.5931
            33  C1b C     4.3103    1.7690
            34  C1a C     4.0103    0.6655
            35  O1a O     5.0103    1.3655
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   10  18 2
            18   11  19 1
            19   15  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   19  24 1 #Up
            24   20  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   22  28 1 #Down
            28   25  29 1 #Up
            29   27  30 1
            30   30  31 1
            31   30  32 1 #Up
            32   31  33 1
            33   31  34 1
            34   33  35 1
            35    9  12 1
            36   10  15 1
            37   11  14 1
            38   21  25 1
///
ENTRY       C08830                      Compound
NAME        24-Methylenecycloartanol;
            9,19-Cyclolanostan-3-o1, 24-methylene-, (3beta)-
FORMULA     C31H52O
MASS        440.4018
REMARK
REACTION    R07481 R07482
PATHWAY     ko00100  Steroid biosynthesis
            ko01100  Metabolic pathways
            ko01110  Biosynthesis of secondary metabolites
ENZYME      2.1.1.41
DBLINKS     CAS: 1449-09-8
            PubChem: 11023
            KNApSAcK: C00003661
            3DMET: B02440
            NIKKAJI: J113.713A
ATOM        32
            1   C1z C    -1.0793   -0.3724
            2   C1z C    -1.7862   -0.7724
            3   C1y C    -0.3759   -0.7793
            4   C1x C    -1.7931    0.0448
            5   C1x C    -1.0724    0.4448
            6   C1y C    -1.7897   -1.5862
            7   C1x C    -2.4897   -0.3690
            8   C1z C     0.3276   -0.3793
            9   C1x C    -0.3759   -1.5931
            10  C1x C    -0.3621    0.8483
            11  C1z C    -2.4897   -2.0000
            12  C1x C    -1.0862   -2.0035
            13  C1x C    -3.1966   -0.7724
            14  C1z C     0.3379    0.4310
            15  C1x C     1.7379   -0.3966
            16  C1a C     0.3207   -1.2069
            17  C1y C    -3.1966   -1.5862
            18  C1a C    -2.8241   -2.6586
            19  C1a C    -2.2138   -2.7000
            20  C1y C     1.0517    0.8345
            21  C1a C     0.3345    1.2483
            22  C1x C     1.7483    0.4138
            23  O1a O    -3.9069   -2.0000
            24  C1c C     1.0483    1.6517
            25  C1b C     1.7483    2.0552
            26  C1a C     0.3345    2.0517
            27  C1b C     2.4552    1.6552
            28  C2c C     3.1552    2.0586
            29  C1c C     3.8586    1.6586
            30  C2a C     3.1552    2.8759
            31  C1a C     3.8586    0.8483
            32  C1a C     4.5690    2.0655
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15    8  16 1 #Down
            16   11  17 1
            17   11  18 1
            18   11  19 1
            19   14  20 1
            20   14  21 1 #Up
            21   15  22 1
            22   17  23 1 #Up
            23   20  24 1
            24   24  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   28  29 1
            29   28  30 2
            30   29  31 1
            31   29  32 1
            32    2   4 1 #Up
            33    9  12 1
            34   10  14 1
            35   13  17 1
            36   20  22 1
///
ENTRY       C08831                      Compound
NAME        Miroestrol
FORMULA     C20H22O6
MASS        358.1416
REMARK
COMMENT     phytoestrogen
DBLINKS     CAS: 2618-41-9
            PubChem: 11024
            KNApSAcK: C00003662
            3DMET: B02441
            NIKKAJI: J238.517A
ATOM        26
            1   C8x C    18.4800  -23.9400
            2   C8y C    18.4800  -25.3400
            3   C8x C    19.6700  -26.0400
            4   C8y C    20.9300  -25.3400
            5   C8y C    20.9300  -23.9400
            6   C8x C    19.6700  -23.2400
            7   O2x O    22.1200  -26.0400
            8   C2x C    23.3100  -25.3400
            9   C2y C    23.3100  -23.9400
            10  C1y C    22.1200  -23.2400
            11  C1z C    24.5700  -23.2400
            12  C1y C    24.5700  -21.8400
            13  C1y C    23.3100  -21.1400
            14  C1z C    22.1200  -21.8400
            15  C5x C    25.7600  -23.9400
            16  C1x C    26.9500  -23.2400
            17  C1z C    26.9500  -21.8400
            18  C1y C    25.7600  -21.1400
            19  O1a O    17.2900  -26.0400
            20  C1a C    21.1400  -20.8600
            21  C1a C    20.9300  -22.5400
            22  O5x O    25.7600  -25.3400
            23  O1a O    25.7600  -19.7400
            24  O1a O    28.1400  -21.1400
            25  C1x C    23.3100  -22.5400
            26  O1a O    24.5700  -24.6400
BOND        30
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   12  18 1
            22    2  19 1
            23   14  20 1
            24   14  21 1
            25   15  22 2
            26   18  23 1 #Up
            27   17  24 1 #Down
            28   13  25 1 #Up
            29   17  25 1 #Up
            30   11  26 1 #Down
///
ENTRY       C08832                      Compound
NAME        Podecdysone B
FORMULA     C27H42O6
MASS        462.2981
REMARK
DBLINKS     CAS: 22612-27-7
            PubChem: 11025
            KNApSAcK: C00003664
            3DMET: B02442
            NIKKAJI: J16.338D
ATOM        33
            1   C2y C    -1.1897   -0.5828
            2   C2y C    -0.4897   -0.9897
            3   C1z C    -1.8931   -0.9828
            4   C1x C    -1.1828    0.2276
            5   C2y C     0.2103   -0.5897
            6   C1x C    -0.4897   -1.8000
            7   C1y C    -1.9000   -1.7966
            8   C1x C    -2.6000   -0.5793
            9   C1a C    -1.9035   -0.1690
            10  C1x C    -0.4759    0.6310
            11  C1z C     0.2207    0.2172
            12  C2x C     1.6103   -0.6069
            13  C5x C    -1.1966   -2.2069
            14  C1x C    -2.6000   -2.2034
            15  C1y C    -3.3034   -0.9828
            16  C1y C     0.9276    0.6138
            17  C1a C     0.2138    1.0310
            18  C1x C     1.6207    0.2000
            19  O5x O    -1.2000   -3.0172
            20  C1y C    -3.3034   -1.7966
            21  O1a O    -4.0034   -0.5793
            22  C1d C     0.9241    1.4276
            23  O1a O    -4.0034   -2.2034
            24  C1c C     1.6172    1.8310
            25  C1a C     0.2138    1.8310
            26  O1a O     0.9172    2.2379
            27  C1b C     2.3241    1.4310
            28  O1a O     1.6138    2.6414
            29  C1b C     3.0241    1.8345
            30  C1d C     3.7241    1.4345
            31  C1a C     3.7241    0.6276
            32  C1a C     4.4276    1.8414
            33  O1a O     4.4276    1.0276
BOND        36
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   13  19 2
            19   14  20 1
            20   15  21 1 #Up
            21   16  22 1
            22   20  23 1 #Up
            23   22  24 1
            24   22  25 1 #Down
            25   22  26 1 #Up
            26   24  27 1
            27   24  28 1 #Down
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 1
            33    7  13 1
            34   10  11 1
            35   15  20 1
            36   16  18 1
///
ENTRY       C08833                      Compound
NAME        Pollinastanol
FORMULA     C28H48O
MASS        400.3705
REMARK
DBLINKS     CAS: 1912-66-9
            PubChem: 11026
            KNApSAcK: C00003665
            3DMET: B02443
            NIKKAJI: J20.419F
ATOM        29
            1   C1z C    -1.1379   -0.4517
            2   C1z C    -1.8414   -0.8552
            3   C1y C    -0.4379   -0.8621
            4   C1x C    -1.8483   -0.0414
            5   C1x C    -1.1310    0.3586
            6   C1y C    -1.8448   -1.6655
            7   C1x C    -2.5448   -0.4517
            8   C1z C     0.2621   -0.4621
            9   C1x C    -0.4379   -1.6724
            10  C1x C    -0.4241    0.7586
            11  C1x C    -1.1448   -2.0793
            12  C1x C    -2.5448   -2.0759
            13  C1x C    -3.2483   -0.8552
            14  C1z C     0.2724    0.3448
            15  C1x C     1.6621   -0.4793
            16  C1a C     0.2552   -1.2724
            17  C1y C    -3.2483   -1.6655
            18  C1y C     0.9793    0.7414
            19  C1a C     0.2690    1.1586
            20  C1x C     1.6724    0.3276
            21  O1a O    -3.9517   -2.0759
            22  C1c C     0.9759    1.5552
            23  C1b C     1.6724    1.9586
            24  C1a C     0.2690    1.9552
            25  C1b C     2.3759    1.5586
            26  C1b C     3.0759    1.9621
            27  C1c C     3.7759    1.5621
            28  C1a C     3.7759    0.7552
            29  C1a C     4.4828    1.9690
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15    8  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   17  21 1 #Up
            21   18  22 1
            22   22  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   27  29 1
            29    2   4 1 #Up
            30    9  11 1
            31   10  14 1
            32   13  17 1
            33   18  20 1
///
ENTRY       C08834                      Compound
NAME        Polypodine B
FORMULA     C27H44O8
MASS        496.3036
REMARK
DBLINKS     CAS: 18069-14-2
            PubChem: 11027
            ChEBI: 28485
            KNApSAcK: C00003666
            3DMET: B02444
            NIKKAJI: J16.060A
ATOM        35
            1   C1z C     5.0594  -12.5016
            2   C2y C     4.3594  -12.9016
            3   C1z C     5.0697  -11.6947
            4   C1x C     6.4594  -12.5189
            5   O1a O     5.0525  -13.3120
            6   C1y C     3.6594  -12.4947
            7   C2x C     4.3594  -13.7120
            8   C1y C     5.7766  -11.2982
            9   C1x C     4.3732  -11.2809
            10  C1a C     5.0628  -10.8809
            11  C1x C     6.4697  -11.7120
            12  C1z C     2.9559  -12.8947
            13  C1x C     3.6663  -11.6844
            14  C5x C     3.6525  -14.1189
            15  C1d C     5.7801  -10.4844
            16  C1z C     2.9525  -13.7085
            17  C1x C     2.2559  -12.4913
            18  C1a C     2.9456  -12.0809
            19  O5x O     3.6421  -14.9292
            20  C1c C     6.4801  -10.0844
            21  C1a C     5.0732  -10.0809
            22  O1a O     5.7766   -9.6740
            23  C1x C     2.2559  -14.1154
            24  O1a O     2.9421  -14.5154
            25  C1y C     1.5456  -12.8947
            26  C1b C     7.1835  -10.4913
            27  O1a O     6.4766   -9.2740
            28  C1y C     1.5456  -13.7085
            29  O1a O     0.8456  -12.4913
            30  C1b C     7.8835  -10.0913
            31  O1a O     0.8456  -14.1154
            32  C1d C     8.5835  -10.4947
            33  C1a C     9.2904  -10.0913
            34  O1a O     9.2870  -10.9016
            35  C1a C     8.5835  -11.3016
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   12  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   14  19 2
            19   15  20 1
            20   15  21 1 #Down
            21   15  22 1 #Up
            22   16  23 1
            23   16  24 1 #Up
            24   17  25 1
            25   20  26 1
            26   20  27 1 #Down
            27   23  28 1
            28   25  29 1 #Up
            29   26  30 1
            30   28  31 1 #Up
            31   30  32 1
            32   32  33 1
            33   32  34 1
            34   32  35 1
            35    8  11 1
            36    9  13 1
            37   14  16 1
            38   25  28 1
///
ENTRY       C08835                      Compound
NAME        Ponasterone A
FORMULA     C27H44O6
MASS        464.3138
REMARK
DBLINKS     CAS: 13408-56-5
            PubChem: 11028
            ChEBI: 28135
            KNApSAcK: C00003667
            PDB-CCD: P1A
            3DMET: B02445
            NIKKAJI: J15.367B
ATOM        33
            1   C2y C    -0.3655   -0.9138
            2   C1z C     0.3345   -0.5138
            3   C1y C    -1.0655   -0.5069
            4   C2x C    -0.3655   -1.7241
            5   C1z C     0.3448    0.2931
            6   C1x C     1.7345   -0.5310
            7   O1a O     0.3276   -1.3241
            8   C1z C    -1.7690   -0.9069
            9   C1x C    -1.0586    0.3034
            10  C5x C    -1.0724   -2.1310
            11  C1y C     1.0517    0.6897
            12  C1x C    -0.3517    0.7069
            13  C1a C     0.3379    1.1069
            14  C1x C     1.7448    0.2759
            15  C1y C    -1.7724   -1.7207
            16  C1x C    -2.4690   -0.5034
            17  C1a C    -1.7793   -0.0931
            18  O5x O    -1.0759   -2.9414
            19  C1d C     1.0552    1.5035
            20  C1x C    -2.4690   -2.1276
            21  C1y C    -3.1793   -0.9069
            22  C1c C     1.7552    1.9035
            23  C1a C     0.3517    1.9103
            24  O1a O     1.0517    2.3138
            25  C1y C    -3.1793   -1.7207
            26  O1a O    -3.8793   -0.5034
            27  C1b C     2.4586    1.4966
            28  O1a O     1.7517    2.7138
            29  O1a O    -3.8793   -2.1276
            30  C1b C     3.1586    1.8966
            31  C1c C     3.8586    1.4931
            32  C1a C     3.8586    0.6862
            33  C1a C     4.5655    1.8966
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   10  18 2
            18   11  19 1
            19   15  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   19  24 1 #Up
            24   20  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   22  28 1 #Down
            28   25  29 1 #Up
            29   27  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 1
            33    9  12 1
            34   10  15 1
            35   11  14 1
            36   21  25 1
///
ENTRY       C08836                      Compound
NAME        Poriferasterol
FORMULA     C29H48O
MASS        412.3705
REMARK
DBLINKS     CAS: 481-16-3
            PubChem: 11029
            KNApSAcK: C00003668 C00023773
            3DMET: B02446
            NIKKAJI: J21.682H
ATOM        30
            1   C1y C    -0.6103   -1.0931
            2   C1y C     0.0862   -0.6966
            3   C1y C    -1.3069   -0.6897
            4   C1x C    -0.6103   -1.9000
            5   C1z C     0.0966    0.1069
            6   C1x C     1.4759   -0.7103
            7   C1z C    -2.0069   -1.0862
            8   C1x C    -1.3000    0.1138
            9   C2x C    -1.3138   -2.3069
            10  C1y C     0.7966    0.5000
            11  C1x C    -0.5966    0.5172
            12  C1a C     0.0931    0.9172
            13  C1x C     1.4862    0.0897
            14  C2y C    -2.0103   -1.8966
            15  C1x C    -2.7069   -0.6862
            16  C1a C    -2.0138   -0.2759
            17  C1c C     0.8000    1.3069
            18  C1x C    -2.7069   -2.3034
            19  C1x C    -3.4103   -1.0862
            20  C2b C     1.4966    1.7103
            21  C1a C     0.1034    1.7172
            22  C1y C    -3.4103   -1.8966
            23  C2b C     2.2000    1.3035
            24  O1a O    -4.1069   -2.3034
            25  C1c C     2.9000    1.7035
            26  C1c C     3.5966    1.3000
            27  C1b C     2.9000    2.5138
            28  C1a C     3.5966    0.4966
            29  C1a C     4.3000    1.7035
            30  C1a C     2.1862    2.9241
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 1
            22   20  23 2
            23   22  24 1 #Up
            24   23  25 1
            25   25  26 1
            26   25  27 1 #Down
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30    8  11 1
            31    9  14 2
            32   10  13 1
            33   19  22 1
///
ENTRY       C08837                      Compound
NAME        Poststerone
FORMULA     C21H30O5
MASS        362.2093
REMARK
DBLINKS     CAS: 10162-99-9
            PubChem: 11030
            ChEBI: 27709
            KNApSAcK: C00003669
            3DMET: B02447
            NIKKAJI: J15.595K
ATOM        26
            1   C2y C     0.4276   -0.4310
            2   C1z C     1.1241   -0.0310
            3   C1y C    -0.2690   -0.0241
            4   C2x C     0.4276   -1.2379
            5   C1z C     1.1345    0.7724
            6   C1x C     2.5207   -0.0483
            7   O1a O     1.1172   -0.8379
            8   C1z C    -0.9690   -0.4241
            9   C1x C    -0.2621    0.7828
            10  C5x C    -0.2759   -1.6448
            11  C1y C     1.8379    1.1655
            12  C1x C     0.4414    1.1793
            13  C1a C     1.1310    1.5793
            14  C1x C     2.5310    0.7552
            15  C1y C    -0.9724   -1.2345
            16  C1x C    -1.6655   -0.0207
            17  C1a C    -0.9759    0.3828
            18  O5x O    -0.2793   -2.4517
            19  C5a C     1.8379    1.9759
            20  C1x C    -1.6655   -1.6414
            21  C1y C    -2.3690   -0.4241
            22  C1a C     1.1379    2.3793
            23  O5a O     2.5379    2.3759
            24  C1y C    -2.3690   -1.2345
            25  O1a O    -3.0690   -0.0207
            26  O1a O    -3.0690   -1.6414
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   10  18 2
            18   11  19 1
            19   15  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   21  25 1 #Up
            25   24  26 1 #Up
            26    9  12 1
            27   10  15 1
            28   11  14 1
            29   21  24 1
///
ENTRY       C08838                      Compound
NAME        Pterosterone
FORMULA     C27H44O7
MASS        480.3087
REMARK
DBLINKS     CAS: 18089-44-6
            PubChem: 11031
            KNApSAcK: C00003670
            3DMET: B02448
            NIKKAJI: J13.916E
ATOM        34
            1   C2y C    -0.4552   -0.9966
            2   C1z C     0.2448   -0.5966
            3   C1y C    -1.1552   -0.5862
            4   C2x C    -0.4552   -1.8069
            5   C1z C     0.2552    0.2103
            6   C1x C     1.6448   -0.6138
            7   O1a O     0.2379   -1.4069
            8   C1z C    -1.8586   -0.9897
            9   C1x C    -1.1483    0.2241
            10  C5x C    -1.1621   -2.2138
            11  C1y C     0.9621    0.6069
            12  C1x C    -0.4414    0.6241
            13  C1a C     0.2483    1.0241
            14  C1x C     1.6552    0.1931
            15  C1y C    -1.8621   -1.8000
            16  C1x C    -2.5621   -0.5862
            17  C1a C    -1.8655   -0.1759
            18  O5x O    -1.1655   -3.0241
            19  C1d C     0.9586    1.4207
            20  C1x C    -2.5621   -2.2103
            21  C1y C    -3.2655   -0.9897
            22  C1c C     1.6552    1.8241
            23  C1a C     0.2517    1.8207
            24  O1a O     0.9552    2.2310
            25  C1y C    -3.2655   -1.8000
            26  O1a O    -3.9690   -0.5828
            27  C1b C     2.3586    1.4241
            28  O1a O     1.6483    2.6379
            29  O1a O    -3.9690   -2.2103
            30  C1c C     3.0586    1.8276
            31  C1c C     3.7586    1.4276
            32  O1a O     3.0552    2.6414
            33  C1a C     3.7586    0.6207
            34  C1a C     4.4621    1.8345
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   10  18 2
            18   11  19 1
            19   15  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   19  24 1 #Up
            24   20  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   22  28 1 #Down
            28   25  29 1 #Up
            29   27  30 1
            30   30  31 1
            31   30  32 1 #Down
            32   31  33 1
            33   31  34 1
            34    9  12 1
            35   10  15 1
            36   11  14 1
            37   21  25 1
///
ENTRY       C08839                      Compound
NAME        Schottenol
FORMULA     C29H50O
MASS        414.3862
REMARK
DBLINKS     CAS: 521-03-9
            PubChem: 11032
            KNApSAcK: C00003671
            3DMET: B02449
            NIKKAJI: J13.973D
ATOM        30
            1   C2y C    -0.6069   -1.1035
            2   C1y C     0.0931   -0.7034
            3   C1y C    -1.3103   -0.6966
            4   C2x C    -0.6069   -1.9138
            5   C1z C     0.1034    0.1069
            6   C1x C     1.4931   -0.7172
            7   C1z C    -2.0138   -1.0966
            8   C1x C    -1.3035    0.1138
            9   C1x C    -1.3172   -2.3207
            10  C1y C     0.8103    0.5000
            11  C1x C    -0.5931    0.5172
            12  C1a C     0.0966    0.9207
            13  C1x C     1.5035    0.0897
            14  C1y C    -2.0172   -1.9103
            15  C1x C    -2.7172   -0.6931
            16  C1a C    -2.0207   -0.2828
            17  C1c C     0.8034    1.3103
            18  C1x C    -2.7172   -2.3172
            19  C1x C    -3.4207   -1.0966
            20  C1b C     1.5000    1.7207
            21  C1a C     0.0966    1.7172
            22  C1y C    -3.4207   -1.9103
            23  C1b C     2.2034    1.3172
            24  O1a O    -4.1207   -2.3172
            25  C1c C     2.9035    1.7241
            26  C1c C     3.6034    1.3207
            27  C1b C     2.9000    2.5379
            28  C1a C     3.6034    0.5103
            29  C1a C     4.3103    1.7310
            30  C1a C     2.1828    2.9483
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 1
            22   20  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   25  26 1
            26   25  27 1 #Up
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30    8  11 1
            31    9  14 1
            32   10  13 1
            33   19  22 1
///
ENTRY       C08840                      Compound
NAME        alpha-Spinasterol;
            Spinasterol
FORMULA     C29H48O
MASS        412.3705
REMARK
DBLINKS     CAS: 481-18-5
            PubChem: 11033
            LipidBank: SST0120
            KNApSAcK: C00003673
            3DMET: B02450
            NIKKAJI: J389.542D J5.775D
ATOM        30
            1   C2y C    -0.6069   -1.1035
            2   C1y C     0.0931   -0.7034
            3   C1y C    -1.3103   -0.6966
            4   C2x C    -0.6069   -1.9138
            5   C1z C     0.1034    0.1069
            6   C1x C     1.4931   -0.7172
            7   C1z C    -2.0138   -1.0966
            8   C1x C    -1.3035    0.1138
            9   C1x C    -1.3172   -2.3207
            10  C1y C     0.8103    0.5000
            11  C1x C    -0.5931    0.5172
            12  C1a C     0.0966    0.9207
            13  C1x C     1.5035    0.0897
            14  C1y C    -2.0172   -1.9103
            15  C1x C    -2.7172   -0.6931
            16  C1a C    -2.0207   -0.2828
            17  C1c C     0.8034    1.3103
            18  C1x C    -2.7172   -2.3172
            19  C1x C    -3.4207   -1.0966
            20  C2b C     1.5000    1.7207
            21  C1a C     0.0966    1.7172
            22  C1y C    -3.4207   -1.9103
            23  C2b C     2.2069    1.3138
            24  O1a O    -4.1207   -2.3172
            25  C1c C     2.9035    1.7241
            26  C1c C     3.6034    1.3207
            27  C1b C     2.9000    2.5379
            28  C1a C     3.6034    0.5103
            29  C1a C     4.3103    1.7310
            30  C1a C     2.1828    2.9483
BOND        33
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   14  18 1
            18   15  19 1
            19   17  20 1
            20   17  21 1 #Down
            21   18  22 1
            22   20  23 2
            23   22  24 1 #Up
            24   23  25 1
            25   25  26 1
            26   25  27 1 #Up
            27   26  28 1
            28   26  29 1
            29   27  30 1
            30    8  11 1
            31    9  14 1
            32   10  13 1
            33   19  22 1
///
ENTRY       C08841                      Compound
NAME        Withaferin A
FORMULA     C28H38O6
MASS        470.2668
REMARK
DBLINKS     CAS: 5119-48-2
            PubChem: 11034
            KNApSAcK: C00003676
            3DMET: B02451
            NIKKAJI: J8.811K
ATOM        34
            1   C1z C    13.8349  -16.3272
            2   C1z C    13.8384  -15.5134
            3   C1y C    14.5349  -16.7375
            4   O2x O    13.8280  -17.1341
            5   C1y C    13.1349  -16.7341
            6   C1y C    14.5418  -15.1134
            7   C5x C    13.1349  -15.1099
            8   C1a C    13.8315  -14.6996
            9   C1x C    15.2418  -16.3306
            10  C2x C    12.4315  -16.3272
            11  O1a O    13.1280  -17.5478
            12  C1y C    15.2418  -15.5203
            13  C1x C    14.5487  -14.3030
            14  C2x C    12.4315  -15.5134
            15  O5x O    13.1384  -14.2961
            16  C1y C    15.9453  -15.1203
            17  C1x C    15.2522  -13.8996
            18  C1z C    15.9556  -14.3099
            19  C1x C    17.3453  -15.1341
            20  C1y C    16.6591  -13.9168
            21  C1a C    15.9487  -13.4961
            22  C1x C    17.3556  -14.3272
            23  C1c C    16.6522  -13.1065
            24  C1y C    17.3522  -12.6961
            25  C1a C    15.9487  -12.6996
            26  C1x C    18.0522  -13.0996
            27  O7x O    17.3522  -11.8892
            28  C2y C    18.7556  -12.6927
            29  C7x C    18.0487  -11.4823
            30  C2y C    18.7522  -11.8823
            31  C1a C    19.4556  -13.0961
            32  O6a O    18.0453  -10.6720
            33  C1b C    19.4487  -11.4754
            34  O1a O    20.1653  -11.8843
BOND        39
            1     1   4 1 #Up
            2     1   5 1
            3     2   6 1
            4     2   7 1
            5     2   8 1 #Up
            6     3   9 1
            7     5  10 1
            8     5  11 1 #Up
            9     6  12 1
            10    6  13 1
            11    7  14 1
            12    7  15 2
            13   12  16 1
            14   13  17 1
            15   16  18 1
            16   16  19 1
            17   18  20 1
            18   18  21 1 #Up
            19   19  22 1
            20   20  23 1
            21   23  24 1
            22   23  25 1 #Down
            23   24  26 1
            24   24  27 1
            25   26  28 1
            26   27  29 1
            27   28  30 2
            28   28  31 1
            29   29  32 2
            30   30  33 1
            31    3   4 1 #Up
            32    9  12 1
            33   10  14 2
            34   17  18 1
            35   20  22 1
            36   29  30 1
            37    1   2 1
            38    1   3 1
            39   33  34 1
///
ENTRY       C08842                      Compound
NAME        Withanolide D
FORMULA     C28H38O6
MASS        470.2668
REMARK
DBLINKS     CAS: 30655-48-2
            PubChem: 11035
            KNApSAcK: C00003677
            3DMET: B02452
            NIKKAJI: J19.203A
ATOM        34
            1   C1z C     2.9551  -14.3176
            2   C1z C     2.9585  -13.5038
            3   C1y C     3.6551  -14.7279
            4   O2x O     2.9482  -15.1245
            5   C1y C     2.2551  -14.7245
            6   C1y C     3.6620  -13.1038
            7   C5x C     2.2551  -13.1003
            8   C1a C     2.9516  -12.6934
            9   C1x C     4.3585  -14.3245
            10  C2x C     1.5516  -14.3176
            11  O1a O     2.2482  -15.5383
            12  C1y C     4.3585  -13.5141
            13  C1x C     3.6689  -12.2934
            14  C2x C     1.5516  -13.5038
            15  O5x O     2.2551  -12.2900
            16  C1y C     5.0654  -13.1141
            17  C1x C     4.3723  -11.8934
            18  C1z C     5.0758  -12.3003
            19  C1x C     6.4654  -13.1279
            20  C1y C     5.7758  -11.9072
            21  C1a C     5.0689  -11.4900
            22  C1x C     6.4758  -12.3176
            23  C1d C     5.7723  -11.0969
            24  C1y C     6.4723  -10.6900
            25  C1a C     5.0689  -10.6900
            26  O1a O     5.7689  -10.2831
            27  C1x C     7.1723  -11.0934
            28  O7x O     6.4689   -9.8796
            29  C2y C     7.8758  -10.6831
            30  C7x C     7.1689   -9.4762
            31  C2y C     7.8723   -9.8762
            32  C1a C     8.5758  -11.0900
            33  O6a O     7.1654   -8.6624
            34  C1a C     8.5723   -9.4693
BOND        39
            1     1   3 1
            2     1   4 1 #Up
            3     1   5 1
            4     2   6 1
            5     2   7 1
            6     2   8 1 #Up
            7     3   9 1
            8     5  10 1
            9     5  11 1 #Up
            10    6  12 1
            11    6  13 1
            12    7  14 1
            13    7  15 2
            14   12  16 1
            15   13  17 1
            16   16  18 1
            17   16  19 1
            18   18  20 1
            19   18  21 1 #Up
            20   19  22 1
            21   20  23 1
            22   23  24 1
            23   23  25 1 #Down
            24   23  26 1 #Up
            25   24  27 1
            26   24  28 1
            27   27  29 1
            28   28  30 1
            29   29  31 2
            30   29  32 1
            31   30  33 2
            32   31  34 1
            33    3   4 1 #Up
            34    9  12 1
            35   10  14 2
            36   17  18 1
            37   20  22 1
            38   30  31 1
            39    1   2 1
///
ENTRY       C08843                      Compound
NAME        Adonitoxin;
            Adonitoxigenin 3-O-alpha-L-rhamnoside
FORMULA     C29H42O10
MASS        550.2778
REMARK
DBLINKS     CAS: 17651-61-5
            PubChem: 11036
            KNApSAcK: C00003599
            3DMET: B02453
            NIKKAJI: J9.105G
ATOM        39
            1   C1y C     2.3762  -13.7360
            2   C1y C     2.3636  -14.5527
            3   O2x O     1.6707  -13.3167
            4   C1y C     1.6531  -14.9509
            5   O1a O     3.0666  -14.9626
            6   C1y C     0.9584  -13.7177
            7   C1y C     0.9488  -14.5363
            8   O1a O     1.6435  -15.7694
            9   C1a C     0.2559  -13.3003
            10  O1a O     0.2395  -14.9391
            11  C1z C     5.2120  -12.1079
            12  C1y C     5.9223  -11.7010
            13  C1y C     5.2085  -12.9251
            14  C1x C     4.5085  -11.7010
            15  C4a C     5.2051  -11.2906
            16  C1y C     6.6223  -12.1148
            17  C1x C     5.9292  -10.8872
            18  C1x C     5.9154  -13.3355
            19  C1x C     4.5085  -13.3320
            20  C1x C     3.7982  -12.1079
            21  O4a O     4.4947  -10.8837
            22  C1z C     7.3292  -11.7113
            23  C1x C     6.6223  -12.9320
            24  C1x C     6.6361  -10.4872
            25  C1y C     3.7982  -12.9251
            26  C1z C     7.3395  -10.9010
            27  C1x C     8.7361  -11.7286
            28  O1a O     7.3189  -12.5251
            29  O2a O     3.0947  -13.3320
            30  C1y C     8.0499  -10.5010
            31  C1a C     7.3327  -10.0837
            32  C1y C     8.7464  -10.9182
            33  C2y C     8.0464   -9.6837
            34  O1a O     9.4499  -10.5044
            35  C1x C     7.7913   -8.9113
            36  C2x C     8.8602   -9.6837
            37  O7x O     8.4533   -8.4320
            38  C7x C     9.1085   -8.9113
            39  O6a O     9.8844   -8.6527
BOND        44
            1     6   7 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     2   5 1 #Down
            6     3   6 1
            7     4   7 1
            8     4   8 1 #Down
            9     6   9 1 #Down
            10    7  10 1 #Up
            11   11  12 1
            12   11  13 1
            13   11  14 1
            14   11  15 1 #Up
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   13  19 1
            19   14  20 1
            20   15  21 2
            21   16  22 1
            22   16  23 1
            23   17  24 1
            24   19  25 1
            25   22  26 1
            26   22  27 1
            27   22  28 1 #Up
            28   25  29 1 #Up
            29   26  30 1
            30   26  31 1 #Up
            31   27  32 1
            32   30  33 1
            33   32  34 1 #Up
            34   33  35 1
            35   33  36 2
            36   35  37 1
            37   36  38 1
            38   38  39 2
            39   18  23 1
            40   20  25 1
            41   24  26 1
            42   30  32 1
            43   37  38 1
            44    1  29 1 #Up
///
ENTRY       C08844                      Compound
NAME        Moracin A
FORMULA     C16H14O5
MASS        286.0841
REMARK
DBLINKS     CAS: 67259-17-0
            PubChem: 11037
            KNApSAcK: C00002403
            3DMET: B02454
            NIKKAJI: J19.538C
ATOM        21
            1   C8y C    -0.7828   -0.5276
            2   C8y C    -0.7793    0.3000
            3   O2x O     0.0000   -0.7862
            4   C8x C    -1.4931   -0.9379
            5   C8y C    -1.4931    0.7138
            6   C8x C     0.0069    0.5517
            7   C8y C     0.4897   -0.1172
            8   C8y C    -2.2103   -0.5241
            9   C8x C    -2.2103    0.3000
            10  O2a O    -1.4931    1.5379
            11  C8y C     1.3138   -0.1207
            12  O2a O    -2.9241   -0.9379
            13  C1a C    -2.2069    1.9517
            14  C8x C     1.7207   -0.8379
            15  C8x C     1.7276    0.5897
            16  C1a C    -3.6379   -0.5241
            17  C8y C     2.5448   -0.8414
            18  C8y C     2.5517    0.5862
            19  C8x C     2.9621   -0.1276
            20  O1a O     2.9552   -1.5586
            21  O1a O     2.9690    1.3000
BOND        23
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 2
            15   12  16 1
            16   14  17 2
            17   15  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21    6   7 2
            22    8   9 1
            23   18  19 2
///
ENTRY       C08845                      Compound
NAME        Adynerin;
            Adynerigenin 3-O-beta-D-diginoside
FORMULA     C30H44O7
MASS        516.3087
REMARK
DBLINKS     CAS: 35109-93-4
            PubChem: 11038
            KNApSAcK: C00003600
            3DMET: B02455
            NIKKAJI: J17.928K
ATOM        37
            1   C1y C     2.7042  -14.7500
            2   C1x C     2.7251  -15.5649
            3   O2x O     1.9854  -14.3536
            4   C1y C     2.0270  -15.9912
            5   C1y C     1.2904  -14.7815
            6   C1y C     1.3097  -15.5994
            7   O2a O     2.0479  -16.8061
            8   C1a C     0.5746  -14.3943
            9   O1a O     0.6131  -16.0303
            10  C1a C     1.3466  -17.2385
            11  C1z C     7.6581  -12.7219
            12  C1z C     6.9546  -13.1253
            13  O2x O     7.6512  -13.5357
            14  C1z C     7.6684  -11.9115
            15  C1x C     9.0684  -12.7391
            16  C1y C     6.2546  -12.7150
            17  C1x C     6.9546  -13.9426
            18  C1y C     8.3788  -11.5115
            19  C1x C     6.9684  -11.4977
            20  C1a C     7.6615  -11.0943
            21  C1x C     9.0753  -11.9288
            22  C1z C     5.5408  -13.1184
            23  C1x C     6.2581  -11.8977
            24  C1x C     6.2443  -14.3460
            25  C2y C     8.3891  -10.6943
            26  C1y C     5.5374  -13.9357
            27  C1x C     4.8374  -12.7115
            28  C1a C     5.5339  -12.3012
            29  C2x C     9.2029  -10.6943
            30  C1x C     8.1339   -9.9219
            31  C1x C     4.8374  -14.3426
            32  C1x C     4.1305  -13.1184
            33  C7x C     9.4512   -9.9219
            34  O7x O     8.7960   -9.4426
            35  C1y C     4.1305  -13.9357
            36  O6a O    10.2270   -9.6667
            37  O2a O     3.4236  -14.3426
BOND        43
            1     6   9 1 #Up
            2     7  10 1
            3     5   6 1
            4     1   2 1
            5     1   3 1
            6     2   4 1
            7     3   5 1
            8     4   6 1
            9     4   7 1 #Up
            10   11  12 1
            11   11  13 1 #Up
            12   11  14 1
            13   11  15 1
            14   12  16 1
            15   12  17 1
            16   14  18 1
            17   14  19 1
            18   14  20 1 #Up
            19   15  21 1
            20   16  22 1
            21   16  23 1
            22   17  24 1
            23   18  25 1
            24   22  26 1
            25   22  27 1
            26   22  28 1 #Up
            27   25  29 2
            28   25  30 1
            29   26  31 1
            30   27  32 1
            31   29  33 1
            32   30  34 1
            33   31  35 1
            34   33  36 2
            35   35  37 1 #Up
            36   12  13 1 #Up
            37   18  21 1
            38   19  23 1
            39   24  26 1
            40   32  35 1
            41   33  34 1
            42    1  37 1 #Up
            43    5   8 1 #Up
///
ENTRY       C08846                      Compound
NAME        Mulberrofuran A
FORMULA     C25H28O4
MASS        392.1988
REMARK
DBLINKS     CAS: 68978-04-1
            PubChem: 11039
            KNApSAcK: C00002404
            3DMET: B02456
            NIKKAJI: J2.767.222A
ATOM        29
            1   C8y C     1.2517    1.0069
            2   C8y C     0.4276    1.0103
            3   C8y C     1.6586    0.2897
            4   C8x C     1.6655    1.7207
            5   O2x O    -0.0621    0.3448
            6   C8x C    -0.0552    1.6828
            7   C8y C     2.4828    0.2862
            8   C1b C     1.2414   -0.4207
            9   C8y C     2.4897    1.7172
            10  C8y C    -0.8483    0.6034
            11  C8y C    -0.8448    1.4310
            12  C8x C     2.9000    1.0000
            13  O2a O     2.8931   -0.4276
            14  C2b C     0.4172   -0.4138
            15  O1a O     2.9035    2.4310
            16  C8x C    -1.5552    0.1931
            17  C8x C    -1.5552    1.8414
            18  C1a C     3.7172   -0.4310
            19  C2c C     0.0000   -1.1276
            20  C8y C    -2.2724    0.6034
            21  C8x C    -2.2724    1.4310
            22  C1b C    -0.8241   -1.1207
            23  C1a C     0.4069   -1.8448
            24  O1a O    -2.9862    0.1931
            25  C1b C    -1.2414   -1.8345
            26  C2b C    -2.0690   -1.8276
            27  C2c C    -2.4862   -2.5414
            28  C1a C    -3.3103   -2.5345
            29  C1a C    -2.0759   -3.2586
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   11  17 1
            17   13  18 1
            18   14  19 2
            19   16  20 2
            20   17  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 1
            24   22  25 1
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   27  29 1
            29    9  12 2
            30   10  11 2
            31   20  21 1
///
ENTRY       C08847                      Compound
NAME        alpha-Antiarin;
            Antiarigenin 3-O-beta-D-antiaroside
FORMULA     C29H42O11
MASS        566.2727
REMARK
DBLINKS     CAS: 23605-05-2
            PubChem: 11040
            KNApSAcK: C00003601
            3DMET: B02457
            NIKKAJI: J91.734F
ATOM        40
            1   C1y C     2.3583  -14.5500
            2   C1y C     2.3481  -15.3669
            3   O2x O     1.6581  -14.1286
            4   C1y C     1.6405  -15.7641
            5   O1a O     3.0535  -15.7794
            6   C1y C     0.9440  -14.5300
            7   C1y C     0.9368  -15.3486
            8   O1a O     1.6272  -16.5791
            9   C1a C     0.2421  -14.1115
            10  O1a O     0.2274  -15.7487
            11  C1z C     5.1934  -12.9193
            12  C1y C     5.9038  -12.5124
            13  C1z C     5.1900  -13.7365
            14  C1x C     4.4900  -12.5124
            15  C4a C     5.1865  -12.1020
            16  C1y C     6.6072  -12.9262
            17  C1x C     5.9107  -11.6986
            18  C1x C     4.4900  -14.1434
            19  C1x C     5.8969  -14.1469
            20  O1a O     5.1831  -14.5469
            21  C1x C     3.7831  -12.9193
            22  O4a O     4.4762  -11.6951
            23  C1z C     7.3107  -12.5227
            24  C1x C     6.6072  -13.7434
            25  C1y C     6.6210  -11.2986
            26  C1y C     3.7831  -13.7365
            27  C1z C     7.3210  -11.7124
            28  C1x C     8.7176  -12.5400
            29  O1a O     7.3038  -13.3365
            30  O1a O     6.6141  -10.4779
            31  O2a O     3.0762  -14.1434
            32  C1y C     8.0314  -11.3124
            33  C1a C     7.3141  -10.8951
            34  C1x C     8.7279  -11.7296
            35  C2y C     8.0417  -10.4986
            36  C2x C     8.8555  -10.4986
            37  C1x C     7.7865   -9.7262
            38  C7x C     9.1038   -9.7262
            39  O7x O     8.4486   -9.2469
            40  O6a O     9.8796   -9.4710
BOND        45
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     6   9 1 #Up
            9     7  10 1 #Up
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   12  17 1
            16   13  18 1
            17   13  19 1
            18   13  20 1 #Up
            19   14  21 1
            20   15  22 2
            21   16  23 1
            22   16  24 1
            23   17  25 1
            24   18  26 1
            25   23  27 1
            26   23  28 1
            27   23  29 1 #Up
            28   25  30 1 #Up
            29   26  31 1 #Up
            30   27  32 1
            31   27  33 1 #Up
            32   28  34 1
            33   32  35 1
            34   35  36 2
            35   35  37 1
            36   36  38 1
            37   37  39 1
            38   38  40 2
            39   19  24 1
            40   21  26 1
            41   25  27 1
            42   32  34 1
            43   38  39 1
            44    6   7 1
            45    1  31 1 #Up
///
ENTRY       C08848                      Compound
NAME        Antioside;
            Antiogenin 3-O-alpha-L-rhamnoside
FORMULA     C29H44O10
MASS        552.2934
REMARK
DBLINKS     CAS: 3981-16-6
            PubChem: 11041
            ChEBI: 28373
            KNApSAcK: C00003602
            3DMET: B02458
            NIKKAJI: J14.428B
ATOM        39
            1   C1y C     2.3625  -14.5458
            2   C1y C     2.3703  -15.3601
            3   O2x O     1.6509  -14.1438
            4   C1y C     1.6665  -15.7725
            5   O1a O     3.0802  -15.7651
            6   C1y C     0.9502  -14.5578
            7   C1y C     0.9580  -15.3722
            8   O1a O     1.6710  -16.5929
            9   C1a C     0.2374  -14.1511
            10  O1a O     0.2525  -15.7875
            11  C1z C     7.3219  -12.5186
            12  C1z C     7.3322  -11.7049
            13  C1y C     6.6115  -12.9221
            14  C1x C     8.7253  -12.5359
            15  O1a O     7.3115  -13.3324
            16  C1y C     8.0391  -11.3083
            17  C1y C     6.6253  -11.2945
            18  C1a C     7.3253  -10.8911
            19  C1y C     5.9115  -12.5083
            20  C1x C     6.6115  -13.7359
            21  C1x C     8.7357  -11.7221
            22  C2y C     8.0460  -10.4945
            23  C1x C     5.9184  -11.6945
            24  O1a O     6.6219  -10.4738
            25  C1z C     5.2046  -12.9152
            26  C1x C     5.9046  -14.1428
            27  C1x C     7.7977   -9.7221
            28  C2x C     8.8598  -10.4945
            29  C1z C     5.2012  -13.7324
            30  C1x C     4.5012  -12.5049
            31  C1a C     5.1943  -12.0980
            32  O7x O     8.4529   -9.2428
            33  C7x C     9.1081   -9.7221
            34  C1x C     4.5012  -14.1393
            35  O1a O     5.1908  -14.5428
            36  C1x C     3.7874  -12.9152
            37  O6a O     9.8839   -9.4635
            38  C1y C     3.7874  -13.7324
            39  O2a O     3.0805  -14.1393
BOND        44
            1     6   7 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     2   5 1 #Down
            6     3   6 1
            7     4   7 1
            8     4   8 1 #Down
            9     6   9 1 #Down
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   12  17 1
            16   12  18 1 #Up
            17   13  19 1
            18   13  20 1
            19   14  21 1
            20   16  22 1
            21   17  23 1
            22   17  24 1 #Up
            23   19  25 1
            24   20  26 1
            25   22  27 1
            26   22  28 2
            27   25  29 1
            28   25  30 1
            29   25  31 1 #Up
            30   27  32 1
            31   28  33 1
            32   29  34 1
            33   29  35 1 #Up
            34   30  36 1
            35   33  37 2
            36   34  38 1
            37   38  39 1 #Up
            38   16  21 1
            39   19  23 1
            40   26  29 1
            41   32  33 1
            42   36  38 1
            43    7  10 1 #Up
            44    1  39 1 #Up
///
ENTRY       C08849                      Compound
NAME        Asclepin
FORMULA     C31H42O10
MASS        574.2778
REMARK
DBLINKS     CAS: 36573-63-4
            PubChem: 11042
            KNApSAcK: C00003603
            3DMET: B02459
            NIKKAJI: J55.738B
ATOM        41
            1   C1z C     5.1859  -13.1056
            2   C1y C     5.8962  -12.7091
            3   C1y C     5.1755  -13.9194
            4   C1x C     4.4859  -12.6918
            5   C4a C     5.1790  -12.2884
            6   C1y C     6.5962  -13.1263
            7   C1x C     5.9135  -11.8987
            8   C1x C     4.4721  -14.3228
            9   C1x C     5.8721  -14.3366
            10  C1y C     3.7790  -13.0918
            11  O4a O     4.5997  -11.7091
            12  C1z C     7.3066  -12.7332
            13  C1x C     6.5859  -13.9401
            14  C1x C     6.6273  -11.5056
            15  C1y C     3.7721  -13.9091
            16  O2x O     3.0686  -12.6815
            17  C1z C     7.3204  -11.9228
            18  C1x C     8.7100  -12.7608
            19  O1a O     7.2997  -13.5435
            20  O2x O     3.0617  -14.3160
            21  C1z C     2.3617  -13.0884
            22  C1y C     8.0273  -11.5332
            23  C1a C     7.3135  -11.1022
            24  C1x C     8.7238  -11.9504
            25  C1y C     2.3583  -13.9022
            26  C1y C     1.6583  -12.6780
            27  O1a O     2.3549  -12.2711
            28  C2y C     8.0238  -10.7125
            29  O2x O     1.6583  -14.3125
            30  C1x C     0.9480  -13.0884
            31  O7a O     1.6514  -11.8608
            32  C1x C     7.7721   -9.9401
            33  C2x C     8.8342  -10.7125
            34  C1y C     0.9480  -13.9022
            35  C7a C     0.9411  -11.4539
            36  O7x O     8.4273   -9.4608
            37  C7x C     9.0893   -9.9401
            38  C1a C     0.2411  -14.3125
            39  C1a C     0.2376  -11.8608
            40  O6a O     0.9411  -10.6366
            41  O6a O     9.8652   -9.6884
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 1 #Up
            27   22  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 1 #Down
            31   28  32 1
            32   28  33 2
            33   29  34 1
            34   31  35 1
            35   32  36 1
            36   33  37 1
            37   34  38 1 #Down
            38   35  39 1
            39   35  40 2
            40   37  41 2
            41    9  13 1
            42   10  15 1
            43   14  17 1
            44   21  25 1
            45   22  24 1
            46   30  34 1
            47   36  37 1
///
ENTRY       C08850                      Compound
NAME        Aspecioside
FORMULA     C29H42O10
MASS        550.2778
REMARK
DBLINKS     CAS: 101915-75-7
            PubChem: 11043
            KNApSAcK: C00003604
            3DMET: B02460
            NIKKAJI: J185.478J
ATOM        39
            1   C1y C     2.2875  -14.3542
            2   C1y C     2.2602  -15.1699
            3   O2x O     1.5907  -13.9205
            4   C1y C     1.5390  -15.5536
            5   O1a O     2.9530  -15.5969
            6   C1y C     0.8725  -14.3062
            7   C1y C     0.8481  -15.1236
            8   O1a O     1.5117  -16.3694
            9   C1a C     0.1786  -13.8743
            10  O1a O     0.1270  -15.5075
            11  C1z C     6.6203  -12.9275
            12  C1z C     7.3272  -12.5240
            13  C1y C     5.9203  -12.5137
            14  C1y C     6.6203  -13.7413
            15  O2x O     7.3203  -13.3309
            16  C1z C     7.3341  -11.7102
            17  C1x C     8.7341  -12.5413
            18  O1a O     7.7272  -13.2240
            19  C1z C     5.2099  -12.9206
            20  C1x C     5.9272  -11.6999
            21  C1x C     5.9134  -14.1482
            22  C1y C     8.0478  -11.3137
            23  C1y C     6.6341  -11.2999
            24  C1a C     7.3306  -10.8964
            25  C1x C     8.7444  -11.7275
            26  C1y C     5.2065  -13.7378
            27  C1x C     4.5030  -12.5102
            28  C1a C     5.1996  -12.1033
            29  C2y C     8.0444  -10.4964
            30  O1a O     6.6306  -10.4792
            31  C1x C     4.5030  -14.1447
            32  C1x C     3.7961  -12.9206
            33  C1x C     7.7892   -9.7240
            34  C2x C     8.8582  -10.4930
            35  C1y C     3.7961  -13.7378
            36  O7x O     8.4513   -9.2447
            37  C7x C     9.1065   -9.7206
            38  O2a O     3.0892  -14.1447
            39  O6a O     9.8823   -9.4654
BOND        45
            1     6   7 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     2   5 1 #Down
            6     3   6 1
            7     4   7 1
            8     4   8 1 #Down
            9     6   9 1 #Up
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   12  17 1
            16   12  18 1 #Up
            17   13  19 1
            18   13  20 1
            19   14  21 1
            20   16  22 1
            21   16  23 1
            22   16  24 1 #Up
            23   17  25 1
            24   19  26 1
            25   19  27 1
            26   19  28 1 #Up
            27   22  29 1
            28   23  30 1 #Up
            29   26  31 1
            30   27  32 1
            31   29  33 1
            32   29  34 2
            33   31  35 1
            34   33  36 1
            35   34  37 1
            36   35  38 1 #Up
            37   37  39 2
            38   14  15 1 #Up
            39   20  23 1
            40   21  26 1
            41   22  25 1
            42   32  35 1
            43   36  37 1
            44    7  10 1 #Down
            45    1  38 1 #Up
///
ENTRY       C08851                      Compound
NAME        Bipindoside
FORMULA     C29H44O10
MASS        552.2934
REMARK
DBLINKS     CAS: 6246-79-3
            PubChem: 11044
            KNApSAcK: C00003605
            3DMET: B02461
            NIKKAJI: J72.634F
ATOM        39
            1   C1y C    23.9041  -22.7762
            2   C1y C    23.8997  -24.1497
            3   O2x O    22.7086  -22.0730
            4   C1y C    22.7042  -24.8356
            5   O1a O    25.0909  -24.8368
            6   C1y C    21.5100  -22.7639
            7   C1y C    21.5129  -24.1482
            8   O1a O    22.6969  -26.2140
            9   C1a C    20.3167  -22.0686
            10  O1a O    20.3173  -24.8343
            11  C1z C    32.2725  -19.3534
            12  C1y C    31.0778  -20.0351
            13  C1z C    32.2900  -17.9781
            14  C1x C    34.6501  -19.3824
            15  O1a O    32.2551  -20.7287
            16  C1y C    29.8948  -19.3358
            17  C1x C    31.0778  -21.4104
            18  C1y C    33.4904  -17.3078
            19  C1x C    31.1012  -17.2845
            20  C1a C    32.2784  -16.5968
            21  C1x C    34.6677  -18.0071
            22  C1z C    28.6945  -20.0234
            23  C1y C    29.9065  -17.9605
            24  C1x C    29.8832  -22.0980
            25  C2y C    33.4847  -15.9268
            26  C1z C    28.6885  -21.4046
            27  C1x C    27.5056  -19.3300
            28  C1a C    28.6769  -18.6424
            29  O1a O    28.7119  -17.2612
            30  C2x C    34.8600  -15.9908
            31  C1x C    33.0534  -14.6214
            32  C1x C    27.5056  -22.0923
            33  O1a O    28.6711  -22.7740
            34  C1x C    26.3052  -20.0234
            35  C7x C    35.2794  -14.6155
            36  O7x O    34.1723  -13.8114
            37  C1y C    26.3052  -21.4046
            38  O6a O    36.5907  -14.1842
            39  O2a O    25.1163  -22.0923
BOND        44
            1     6   9 1 #Down
            2     7  10 1 #Down
            3     6   7 1
            4     1   2 1
            5     1   3 1
            6     2   4 1
            7     2   5 1 #Down
            8     3   6 1
            9     4   7 1
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   12  17 1
            16   13  18 1
            17   13  19 1
            18   13  20 1 #Up
            19   14  21 1
            20   16  22 1
            21   16  23 1
            22   17  24 1
            23   18  25 1
            24   22  26 1
            25   22  27 1
            26   22  28 1 #Up
            27   23  29 1 #Down
            28   25  30 2
            29   25  31 1
            30   26  32 1
            31   26  33 1 #Up
            32   27  34 1
            33   30  35 1
            34   31  36 1
            35   32  37 1
            36   35  38 2
            37   37  39 1 #Up
            38   18  21 1
            39   19  23 1
            40   24  26 1
            41   34  37 1
            42   35  36 1
            43    1  39 1 #Up
            44    4   8 1 #Down
///
ENTRY       C08852                      Compound
NAME        Bryophyllin A
FORMULA     C26H32O8
MASS        472.2097
REMARK
DBLINKS     CAS: 105608-32-0
            PubChem: 11045
            KNApSAcK: C00003606
            3DMET: B05295
            NIKKAJI: J181.401J
ATOM        34
            1   C1z C    15.2739  -15.9640
            2   C1z C    15.2774  -15.1701
            3   O2x O    15.0170  -16.7162
            4   C1x C    14.5904  -16.3647
            5   C1x C    15.9608  -16.3681
            6   C1y C    15.9711  -14.7736
            7   C1y C    14.5904  -14.7701
            8   C4a C    15.2705  -14.3694
            9   C1z C    14.2918  -17.0787
            10  C1y C    13.8965  -15.9640
            11  C1x C    16.6581  -15.9709
            12  C1y C    16.6581  -15.1770
            13  C1y C    15.9746  -13.9797
            14  O2x O    14.2918  -15.4875
            15  C1x C    13.8965  -15.1701
            16  O4a O    14.5801  -13.9728
            17  O2x O    13.6431  -16.6362
            18  C1a C    14.2884  -17.8793
            19  C1z C    17.3408  -14.7805
            20  C1x C    16.6719  -13.5860
            21  O1a O    15.2843  -13.5791
            22  C1z C    17.3512  -13.9901
            23  C1x C    18.7181  -14.7977
            24  O1a O    17.3339  -15.5778
            25  C1y C    18.0416  -13.6032
            26  C1a C    17.3443  -13.1963
            27  C1x C    18.7250  -14.0073
            28  C8y C    18.0485  -12.7990
            29  C8x C    18.7422  -12.3990
            30  C8x C    17.3581  -12.4059
            31  C8x C    18.7388  -11.6017
            32  O7x O    17.3546  -11.6121
            33  C8y C    18.0416  -11.2080
            34  O6a O    18.0381  -10.4235
BOND        40
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1 #Up
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17    9  18 1
            18   12  19 1
            19   13  20 1
            20   13  21 1 #Down
            21   19  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1
            27   25  28 1
            28   28  29 1
            29   28  30 2
            30   29  31 2
            31   30  32 1
            32   31  33 1
            33   33  34 2
            34    9  14 1
            35   10  15 1
            36   10  17 1 #Up
            37   11  12 1
            38   20  22 1
            39   25  27 1
            40   32  33 1
///
ENTRY       C08853                      Compound
NAME        Bryotoxin A
FORMULA     C32H42O12
MASS        618.2676
REMARK
DBLINKS     CAS: 101329-50-4
            PubChem: 11046
            KNApSAcK: C00003607
            3DMET: B02462
            NIKKAJI: J2.767.227B
ATOM        44
            1   C1y C     3.6385  -15.1482
            2   C1y C     3.6285  -15.9624
            3   O2x O     2.9377  -14.7277
            4   C1y C     2.9141  -16.3623
            5   O1a O     4.3293  -16.3829
            6   C1y C     2.2251  -15.1246
            7   C1x C     2.2146  -15.9466
            8   O7a O     2.9023  -17.1796
            9   C1a C     1.5256  -14.7088
            10  C7a C     2.1802  -17.5788
            11  C1a C     2.1714  -18.3977
            12  O6a O     1.4736  -17.1548
            13  C1z C     6.4766  -13.5174
            14  C1y C     7.1904  -13.1105
            15  C1z C     6.4732  -14.3346
            16  C1x C     5.7732  -13.1070
            17  C4a C     6.4697  -12.7001
            18  C1y C     7.8904  -13.5242
            19  C1y C     7.1973  -12.2967
            20  C1x C     7.1835  -14.7449
            21  C1x C     5.7732  -14.7415
            22  O1a O     6.4663  -15.1449
            23  C1x C     5.0663  -13.5174
            24  O4a O     5.7628  -12.2898
            25  C1z C     8.5939  -13.1208
            26  C1x C     7.8904  -14.3380
            27  C5x C     7.9042  -11.8967
            28  O1a O     6.4904  -11.8829
            29  C1y C     5.0663  -14.3346
            30  C1z C     8.6042  -12.3070
            31  C1x C    10.0042  -13.1380
            32  O1a O     8.5870  -13.9346
            33  O5x O     7.9111  -11.0794
            34  O2a O     4.3594  -14.7415
            35  C1y C     9.3180  -11.9105
            36  C1a C     8.6008  -11.4898
            37  C1x C    10.0145  -12.3242
            38  C8y C     9.3111  -11.0898
            39  C8x C    10.0180  -10.6794
            40  C8x C     8.6008  -10.6863
            41  C8x C    10.0111   -9.8622
            42  O7x O     8.5939   -9.8691
            43  C8y C     9.3042   -9.4622
            44  O6a O     9.2973   -8.6467
BOND        49
            1     8  10 1
            2    10  11 1
            3    10  12 2
            4     6   7 1
            5     1   2 1
            6     1   3 1
            7     2   4 1
            8     2   5 1 #Up
            9     3   6 1
            10    4   7 1
            11    4   8 1 #Down
            12   13  14 1
            13   13  15 1
            14   13  16 1
            15   13  17 1 #Up
            16   14  18 1
            17   14  19 1
            18   15  20 1
            19   15  21 1
            20   15  22 1 #Up
            21   16  23 1
            22   17  24 2
            23   18  25 1
            24   18  26 1
            25   19  27 1
            26   19  28 1 #Down
            27   21  29 1
            28   25  30 1
            29   25  31 1
            30   25  32 1 #Up
            31   27  33 2
            32   29  34 1 #Up
            33   30  35 1
            34   30  36 1 #Up
            35   31  37 1
            36   35  38 1
            37   38  39 1
            38   38  40 2
            39   39  41 2
            40   40  42 1
            41   41  43 1
            42   43  44 2
            43   20  26 1
            44   23  29 1
            45   27  30 1
            46   35  37 1
            47   42  43 1
            48    6   9 1 #Up
            49    1  34 1 #Up
///
ENTRY       C08854                      Compound
NAME        Calactin
FORMULA     C29H40O9
MASS        532.2672
REMARK
DBLINKS     CAS: 20304-47-6
            PubChem: 11047
            KNApSAcK: C00003608
            3DMET: B02463
            NIKKAJI: J430.830A
ATOM        38
            1   C1z C     5.1924  -13.1069
            2   C1y C     5.8992  -12.7103
            3   C1y C     5.1786  -13.9207
            4   C1x C     4.4855  -12.6931
            5   C4a C     5.1820  -12.2897
            6   C1y C     6.5958  -13.1276
            7   C1x C     5.9165  -11.8966
            8   C1x C     4.4717  -14.3207
            9   C1x C     5.8786  -14.3379
            10  C1y C     3.7786  -13.0931
            11  O4a O     4.5992  -11.7103
            12  C1z C     7.3096  -12.7345
            13  C1x C     6.5855  -13.9414
            14  C1x C     6.6268  -11.5069
            15  C1y C     3.7717  -13.9069
            16  O2x O     3.0751  -12.6828
            17  C1z C     7.3234  -11.9241
            18  C1x C     8.7096  -12.7621
            19  O1a O     7.3027  -13.5448
            20  O2x O     3.0682  -14.3172
            21  C1z C     2.3648  -13.0897
            22  C1y C     8.0303  -11.5345
            23  C1a C     7.3165  -11.1034
            24  C1x C     8.7234  -11.9517
            25  C1y C     2.3613  -13.9034
            26  C1y C     1.6579  -12.6793
            27  O1a O     2.3579  -12.2724
            28  C2y C     8.0268  -10.7138
            29  O2x O     1.6579  -14.3138
            30  C1x C     0.9510  -13.0897
            31  O1a O     1.6510  -11.8621
            32  C2x C     8.8406  -10.7138
            33  C1x C     7.7717   -9.9414
            34  C1y C     0.9510  -13.9034
            35  C7x C     9.0889   -9.9414
            36  O7x O     8.4337   -9.4621
            37  C1a C     0.2441  -14.3138
            38  O6a O     9.8648   -9.6897
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 1 #Up
            27   22  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 1 #Up
            31   28  32 2
            32   28  33 1
            33   29  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1 #Down
            37   35  38 2
            38    9  13 1
            39   10  15 1
            40   14  17 1
            41   21  25 1
            42   22  24 1
            43   30  34 1
            44   35  36 1
///
ENTRY       C08855                      Compound
NAME        Calotropin
FORMULA     C29H40O9
MASS        532.2672
REMARK
DBLINKS     CAS: 1986-70-5
            PubChem: 11048
            LipidBank: SST0151
            KNApSAcK: C00003609
            3DMET: B02464
            NIKKAJI: J7.843C
ATOM        38
            1   C1z C     5.1924  -13.1069
            2   C1y C     5.8992  -12.7103
            3   C1y C     5.1786  -13.9207
            4   C1x C     4.4855  -12.6931
            5   C4a C     5.1820  -12.2897
            6   C1y C     6.5958  -13.1276
            7   C1x C     5.9165  -11.8966
            8   C1x C     4.4717  -14.3207
            9   C1x C     5.8786  -14.3379
            10  C1y C     3.7786  -13.0931
            11  O4a O     4.5992  -11.7103
            12  C1z C     7.3096  -12.7345
            13  C1x C     6.5855  -13.9414
            14  C1x C     6.6268  -11.5069
            15  C1y C     3.7717  -13.9069
            16  O2x O     3.0751  -12.6828
            17  C1z C     7.3234  -11.9241
            18  C1x C     8.7096  -12.7621
            19  O1a O     7.3027  -13.5448
            20  O2x O     3.0682  -14.3172
            21  C1z C     2.3648  -13.0897
            22  C1y C     8.0303  -11.5345
            23  C1a C     7.3165  -11.1034
            24  C1x C     8.7234  -11.9517
            25  C1y C     2.3613  -13.9034
            26  C1y C     1.6579  -12.6793
            27  O1a O     2.3579  -12.2724
            28  C2y C     8.0268  -10.7138
            29  O2x O     1.6579  -14.3138
            30  C1x C     0.9510  -13.0897
            31  O1a O     1.6510  -11.8621
            32  C2x C     8.8406  -10.7138
            33  C1x C     7.7717   -9.9414
            34  C1y C     0.9510  -13.9034
            35  C7x C     9.0889   -9.9414
            36  O7x O     8.4337   -9.4621
            37  C1a C     0.2441  -14.3138
            38  O6a O     9.8648   -9.6897
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 1 #Up
            27   22  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 1 #Down
            31   28  32 2
            32   28  33 1
            33   29  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1 #Down
            37   35  38 2
            38    9  13 1
            39   10  15 1
            40   14  17 1
            41   21  25 1
            42   22  24 1
            43   30  34 1
            44   35  36 1
///
ENTRY       C08856                      Compound
NAME        Thevetin B
FORMULA     C42H66O18
MASS        858.4249
REMARK
DBLINKS     CAS: 27127-79-3
            PubChem: 11049
            ChEBI: 27511
            3DMET: B02465
            NIKKAJI: J17.336C
ATOM        60
            1   C1y C     7.0958  -15.2750
            2   O2x O     6.3833  -14.8625
            3   C1y C     5.6678  -15.2769
            4   C1y C     5.6689  -16.0996
            5   C1y C     6.3855  -16.5080
            6   C1y C     7.0969  -16.0977
            7   C1y C    12.1087  -13.8467
            8   O2a O    11.3371  -14.4570
            9   C1y C    12.8150  -14.2570
            10  C1y C    12.1087  -13.0267
            11  C1y C    10.6405  -14.8701
            12  C1y C    13.5177  -13.8467
            13  O2a O    12.8150  -15.0736
            14  O2x O    12.8150  -12.6240
            15  C1a C    11.4026  -12.6240
            16  O2x O     9.9378  -14.4605
            17  C1y C    10.6405  -15.6866
            18  C1y C    13.5177  -13.0267
            19  O1a O    14.2307  -14.2570
            20  C1y C     9.2281  -14.8701
            21  C1y C     9.9378  -16.0935
            22  O1a O    11.3509  -16.0935
            23  O2a O    14.2307  -12.6240
            24  C1y C     9.2281  -15.6866
            25  C1b C     8.5185  -14.4605
            26  O1a O     9.9378  -16.9100
            27  O1a O     8.5185  -16.0935
            28  O2a O     7.8124  -14.8701
            29  O1a O     6.3792  -17.3250
            30  C1b C     4.9542  -14.8625
            31  O1a O     7.8078  -16.5051
            32  O1a O     4.9591  -16.5089
            33  O1a O     4.2439  -15.2750
            34  C1a C    12.1047  -15.4819
            35  C1z C    18.4659  -11.0010
            36  C1y C    17.7564  -11.4038
            37  C1z C    18.4728  -10.1879
            38  C1x C    19.8680  -11.0148
            39  O1a O    18.4591  -11.8107
            40  C1y C    17.0570  -10.9906
            41  C1x C    17.7564  -12.2168
            42  C1y C    19.1824   -9.7914
            43  C1x C    17.7701   -9.7741
            44  C1a C    18.4694   -9.3714
            45  C1x C    19.8783  -10.2086
            46  C1z C    16.3501  -11.3969
            47  C1x C    17.0674  -10.1776
            48  C1x C    17.0536  -12.6237
            49  C2y C    19.1893   -8.9783
            50  C1y C    16.3509  -12.2134
            51  C1x C    15.6405  -10.9906
            52  C1a C    16.3474  -10.5768
            53  C1x C    18.9376   -8.2066
            54  C2x C    20.0059   -8.9749
            55  C1x C    15.6405  -12.6203
            56  C1x C    14.9378  -11.3969
            57  O7x O    19.5997   -7.7280
            58  C7x C    20.2508   -8.2066
            59  C1y C    14.9378  -12.2134
            60  O6a O    21.0293   -7.9556
BOND        67
            1     6  31 1 #Down
            2     4   5 1
            3     4  32 1 #Down
            4     5   6 1
            5    30  33 1
            6     6   1 1
            7    13  34 1
            8     7   8 1 #Up
            9     7   9 1
            10    7  10 1
            11   11   8 1 #Up
            12    9  12 1
            13    9  13 1 #Down
            14   10  14 1
            15   10  15 1 #Down
            16   11  16 1
            17   11  17 1
            18   12  18 1
            19   12  19 1 #Up
            20   16  20 1
            21   17  21 1
            22   17  22 1 #Down
            23   18  23 1 #Up
            24   20  24 1
            25   20  25 1 #Up
            26   21  26 1 #Up
            27   24  27 1 #Down
            28   25  28 1
            29   14  18 1
            30   21  24 1
            31    1  28 1 #Up
            32    1   2 1
            33    5  29 1 #Up
            34    2   3 1
            35    3  30 1 #Up
            36   35  36 1
            37   35  37 1
            38   35  38 1
            39   35  39 1 #Up
            40   36  40 1
            41   36  41 1
            42   37  42 1
            43   37  43 1
            44   37  44 1 #Up
            45   38  45 1
            46   40  46 1
            47   40  47 1
            48   41  48 1
            49   42  49 1
            50   46  50 1
            51   46  51 1
            52   46  52 1 #Up
            53   49  53 1
            54   49  54 2
            55   50  55 1
            56   51  56 1
            57   53  57 1
            58   54  58 1
            59   55  59 1
            60   58  60 2
            61   59  23 1 #Up
            62   42  45 1
            63   43  47 1
            64   48  50 1
            65   56  59 1
            66   57  58 1
            67    3   4 1
///
ENTRY       C08857                      Compound
NAME        Cerbertin
FORMULA     C32H44O11
MASS        604.2884
REMARK
DBLINKS     CAS: 7227-00-1
            PubChem: 11050
            KNApSAcK: C00003611
            3DMET: B02466
            NIKKAJI: J15.416D
ATOM        43
            1   C1y C     2.6000  -13.4583
            2   C1y C     2.5909  -14.2726
            3   O2x O     1.8986  -13.0387
            4   C1y C     1.8759  -14.6685
            5   O7a O     3.2923  -14.6922
            6   C1y C     1.1865  -13.4364
            7   C1y C     1.1775  -14.2507
            8   O2a O     1.8662  -15.4906
            9   C7a C     3.2885  -15.4976
            10  C1a C     0.4852  -13.0168
            11  O1a O     0.4606  -14.6496
            12  C1a C     1.1559  -15.8853
            13  C1a C     3.9904  -15.9095
            14  O6a O     2.5805  -15.9019
            15  C1y C     6.1484  -11.4228
            16  C1y C     6.1553  -10.6091
            17  C1z C     5.4415  -11.8297
            18  C1y C     6.8484  -11.8366
            19  C1y C     6.8656  -10.2056
            20  O2x O     6.1587   -9.7918
            21  C1y C     5.4380  -12.6435
            22  C1x C     4.7380  -11.4194
            23  C4a C     5.4346  -11.0125
            24  C1z C     7.5587  -11.4332
            25  C1x C     6.8484  -12.6504
            26  C1z C     7.5691  -10.6194
            27  C1x C     6.1415  -13.0573
            28  C1x C     4.7380  -13.0539
            29  C1x C     4.0242  -11.8297
            30  O4a O     4.7242  -10.6022
            31  C1x C     8.9622  -11.4504
            32  O1a O     7.5484  -12.2435
            33  C1y C     8.2760  -10.2228
            34  C1a C     7.5622   -9.8022
            35  C1y C     4.0242  -12.6435
            36  C1x C     8.9725  -10.6366
            37  C2y C     8.2863   -9.4091
            38  O2a O     3.3173  -13.0539
            39  C1x C     8.0346   -8.6366
            40  C2x C     9.0967   -9.4056
            41  O7x O     8.6898   -8.1642
            42  C7x C     9.3449   -8.6332
            43  O6a O    10.1242   -8.3815
BOND        49
            1     2   5 1 #Up
            2     3   6 1
            3     4   7 1
            4     4   8 1 #Down
            5     5   9 1
            6     6  10 1 #Down
            7     7  11 1 #Up
            8     8  12 1
            9     9  13 1
            10    9  14 2
            11    6   7 1
            12    1   2 1
            13   15  16 1
            14   15  17 1
            15   15  18 1
            16   16  19 1
            17   16  20 1
            18   17  21 1
            19   17  22 1
            20   17  23 1 #Up
            21   18  24 1
            22   18  25 1
            23   19  26 1
            24   21  27 1
            25   21  28 1
            26   22  29 1
            27   23  30 2
            28   24  31 1
            29   24  32 1 #Up
            30   26  33 1
            31   26  34 1 #Up
            32   28  35 1
            33   31  36 1
            34   33  37 1
            35   35  38 1 #Up
            36   37  39 1
            37   37  40 2
            38   39  41 1
            39   40  42 1
            40   42  43 2
            41   19  20 1
            42   24  26 1
            43   25  27 1
            44   29  35 1
            45   33  36 1
            46   41  42 1
            47    1   3 1
            48    1  38 1 #Up
            49    2   4 1
///
ENTRY       C08858                      Compound
NAME        Convallatoxin;
            Strophanthidin 3-O-alpha-L-rhamnoside
FORMULA     C29H42O10
MASS        550.2778
REMARK
DBLINKS     CAS: 508-75-8
            PubChem: 11051
            ChEBI: 27663
            KNApSAcK: C00003612
            3DMET: B02467
            NIKKAJI: J6.240E
ATOM        39
            1   C1y C     2.2875  -14.3625
            2   C1y C     2.2743  -15.1803
            3   O2x O     1.5841  -13.9463
            4   C1y C     1.5672  -15.5793
            5   O1a O     2.9808  -15.5982
            6   C1y C     0.8740  -14.3434
            7   C1y C     0.8620  -15.1659
            8   O1a O     1.5540  -16.3970
            9   C1a C     0.1735  -13.9289
            10  O1a O     0.1518  -15.5632
            11  C1z C     5.2064  -12.9286
            12  C1y C     5.9201  -12.5217
            13  C1z C     5.2029  -13.7458
            14  C1x C     4.5029  -12.5182
            15  C4a C     5.1995  -12.1113
            16  C1y C     6.6201  -12.9355
            17  C1x C     5.9270  -11.7079
            18  C1x C     4.5029  -14.1527
            19  C1x C     5.9133  -14.1561
            20  O1a O     5.1960  -14.5561
            21  C1x C     3.7960  -12.9286
            22  O4a O     4.4926  -11.7044
            23  C1z C     7.3236  -12.5320
            24  C1x C     6.6201  -13.7493
            25  C1x C     6.6339  -11.3079
            26  C1y C     3.7960  -13.7458
            27  C1z C     7.3339  -11.7217
            28  C1x C     8.7339  -12.5492
            29  O1a O     7.3167  -13.3458
            30  O2a O     3.0891  -14.1527
            31  C1y C     8.0443  -11.3217
            32  C1a C     7.3305  -10.9044
            33  C1x C     8.7443  -11.7389
            34  C2y C     8.0443  -10.5044
            35  C2x C     8.8546  -10.5044
            36  C1x C     7.7891   -9.7320
            37  C7x C     9.1064   -9.7286
            38  O7x O     8.4477   -9.2527
            39  O6a O     9.8822   -9.4734
BOND        44
            1     6   7 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     2   5 1 #Down
            6     3   6 1
            7     4   7 1
            8     4   8 1 #Down
            9     6   9 1 #Down
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   12  17 1
            16   13  18 1
            17   13  19 1
            18   13  20 1 #Up
            19   14  21 1
            20   15  22 2
            21   16  23 1
            22   16  24 1
            23   17  25 1
            24   18  26 1
            25   23  27 1
            26   23  28 1
            27   23  29 1 #Up
            28   26  30 1 #Up
            29   27  31 1
            30   27  32 1 #Up
            31   28  33 1
            32   31  34 1
            33   34  35 2
            34   34  36 1
            35   35  37 1
            36   36  38 1
            37   37  39 2
            38   19  24 1
            39   21  26 1
            40   25  27 1
            41   31  33 1
            42   37  38 1
            43    1  30 1 #Up
            44    7  10 1 #Up
///
ENTRY       C08859                      Compound
NAME        Cymarin;
            Strophanthidin 3-O-beta-D-cymaroside
FORMULA     C30H44O9
MASS        548.2985
REMARK
DBLINKS     CAS: 508-77-0
            PubChem: 11052
            KNApSAcK: C00003613
            3DMET: B02468
            NIKKAJI: J6.241C
ATOM        39
            1   C1y C     2.7125  -14.7583
            2   C1x C     2.7064  -15.5736
            3   O2x O     2.0086  -14.3431
            4   C1y C     1.9977  -15.9782
            5   C1y C     1.2969  -14.7461
            6   C1y C     1.2937  -15.5630
            7   O2a O     1.9870  -16.7947
            8   C1a C     0.5959  -14.3326
            9   O1a O     0.5821  -15.9659
            10  C1a C     1.2705  -17.1989
            11  C1z C     5.5490  -13.1263
            12  C1y C     6.2628  -12.7194
            13  C1z C     5.5456  -13.9435
            14  C1x C     4.8456  -12.7159
            15  C4a C     5.5421  -12.3091
            16  C1y C     6.9628  -13.1332
            17  C1x C     6.2697  -11.9056
            18  C1x C     4.8456  -14.3504
            19  C1x C     6.2559  -14.3539
            20  O1a O     5.5387  -14.7539
            21  C1x C     4.1387  -13.1263
            22  O4a O     4.8352  -11.9022
            23  C1z C     7.6663  -12.7297
            24  C1x C     6.9628  -13.9470
            25  C1x C     6.9766  -11.5056
            26  C1y C     4.1387  -13.9435
            27  C1z C     7.6766  -11.9159
            28  C1x C     9.0766  -12.7470
            29  O1a O     7.6594  -13.5435
            30  O2a O     3.4318  -14.3504
            31  C1y C     8.3870  -11.5194
            32  C1a C     7.6697  -11.1022
            33  C1x C     9.0835  -11.9366
            34  C2y C     8.3835  -10.7022
            35  C1x C     8.1318   -9.9297
            36  C2x C     9.1973  -10.6987
            37  O7x O     8.7904   -9.4504
            38  C7x C     9.4456   -9.9263
            39  O6a O    10.2214   -9.6711
BOND        44
            1     5   6 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     3   5 1
            6     4   6 1
            7     4   7 1 #Down
            8     5   8 1 #Up
            9     6   9 1 #Down
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   12  17 1
            16   13  18 1
            17   13  19 1
            18   13  20 1 #Up
            19   14  21 1
            20   15  22 2
            21   16  23 1
            22   16  24 1
            23   17  25 1
            24   18  26 1
            25   23  27 1
            26   23  28 1
            27   23  29 1 #Up
            28   26  30 1 #Up
            29   27  31 1
            30   27  32 1 #Up
            31   28  33 1
            32   31  34 1
            33   34  35 1
            34   34  36 2
            35   35  37 1
            36   36  38 1
            37   38  39 2
            38   19  24 1
            39   21  26 1
            40   25  27 1
            41   31  33 1
            42   37  38 1
            43    7  10 1
            44    1  30 1 #Up
///
ENTRY       C08860                      Compound
NAME        Decoside;
            Decogenin 3-O-alpha-L-oleandroside
FORMULA     C30H42O9
MASS        546.2829
REMARK
DBLINKS     CAS: 111508-63-5
            PubChem: 11053
            KNApSAcK: C00003614
            3DMET: B02469
            NIKKAJI: J2.767.229I
ATOM        39
            1   C1y C     2.6211  -14.5483
            2   C1x C     2.6015  -15.3684
            3   O2x O     1.9234  -14.1227
            4   C1y C     1.8848  -15.7552
            5   C1y C     1.2050  -14.5124
            6   C1y C     1.1883  -15.3343
            7   O2a O     1.8640  -16.5706
            8   C1a C     0.5103  -14.0886
            9   O1a O     0.4716  -15.7211
            10  C1a C     1.1390  -16.9645
            11  C1z C     7.6680  -11.9089
            12  C1z C     7.6576  -12.7193
            13  C1y C     8.3818  -11.5089
            14  C5x C     6.9680  -11.4951
            15  C1a C     7.6645  -11.0917
            16  C1y C     6.9542  -13.1227
            17  C1x C     9.0680  -12.7365
            18  O1a O     7.6508  -13.5331
            19  C2y C     8.3887  -10.6951
            20  C1x C     9.0783  -11.9262
            21  C2y C     6.2611  -11.8951
            22  O5x O     6.9749  -10.6779
            23  C2y C     6.2542  -12.7089
            24  C1x C     6.9542  -13.9400
            25  C1x C     8.1370   -9.9227
            26  C2x C     9.2025  -10.6951
            27  O1a O     5.5542  -11.4814
            28  C1z C     5.5404  -13.1158
            29  C1x C     6.2473  -14.3434
            30  O7x O     8.7956   -9.4434
            31  C7x C     9.4508   -9.9227
            32  C1y C     5.5370  -13.9331
            33  C1x C     4.8370  -12.7089
            34  C1a C     5.5335  -12.2986
            35  O6a O    10.2266   -9.6676
            36  C1x C     4.8370  -14.3400
            37  C1x C     4.1301  -13.1158
            38  C1y C     4.1301  -13.9331
            39  O2a O     3.4232  -14.3400
BOND        44
            1     5   6 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     3   5 1
            6     4   6 1
            7     4   7 1 #Down
            8     5   8 1 #Down
            9     6   9 1 #Up
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   12  17 1
            16   12  18 1 #Up
            17   13  19 1
            18   13  20 1
            19   14  21 1
            20   14  22 2
            21   16  23 1
            22   16  24 1
            23   19  25 1
            24   19  26 2
            25   21  27 1
            26   23  28 1
            27   24  29 1
            28   25  30 1
            29   26  31 1
            30   28  32 1
            31   28  33 1
            32   28  34 1 #Up
            33   31  35 2
            34   32  36 1
            35   33  37 1
            36   36  38 1
            37   38  39 1 #Up
            38   17  20 1
            39   21  23 2
            40   29  32 1
            41   30  31 1
            42   37  38 1
            43    1  39 1 #Up
            44    7  10 1
///
ENTRY       C08861                      Compound
NAME        Diginatin;
            Diginatigenin 3-O-tridigitoxoside
FORMULA     C41H64O15
MASS        796.4245
REMARK
DBLINKS     CAS: 52589-12-5
            PubChem: 11054
            ChEBI: 27614
            KNApSAcK: C00003615
            3DMET: B02470
            NIKKAJI: J9.943K
ATOM        56
            1   C1z C    21.4254  -14.6137
            2   C1z C    21.4323  -13.7954
            3   C1y C    20.7141  -15.0247
            4   C1x C    22.8363  -14.6317
            5   O1a O    21.4143  -15.4279
            6   C1y C    22.1471  -13.3989
            7   C1y C    20.7320  -13.3844
            8   C1a C    21.4289  -12.9811
            9   C1y C    20.0138  -14.6027
            10  C1x C    20.7141  -15.8354
            11  C1y C    22.8509  -13.8133
            12  C2y C    22.1540  -12.5805
            13  C1x C    20.0138  -13.7885
            14  O1a O    20.7251  -12.5591
            15  C1z C    19.2997  -15.0101
            16  C1x C    20.0069  -16.2463
            17  O1a O    23.5615  -13.4169
            18  C1x C    21.9040  -11.8057
            19  C2x C    22.9724  -12.5805
            20  C1y C    19.2962  -15.8320
            21  C1x C    18.5960  -14.5992
            22  C1a C    19.2887  -14.1883
            23  O7x O    22.5615  -11.3229
            24  C7x C    23.2259  -11.8057
            25  C1x C    18.5960  -16.2429
            26  C1x C    17.8811  -15.0101
            27  O6a O    24.0049  -11.5515
            28  C1y C    17.8811  -15.8320
            29  O2a O    17.1664  -16.2429
            30  C1y C    16.4557  -15.8320
            31  C1x C    15.7520  -16.2463
            32  O2x O    16.4523  -15.0101
            33  C1y C    15.0372  -15.8389
            34  C1y C    15.7409  -14.6027
            35  C1y C    15.0337  -15.0247
            36  O1a O    14.3266  -16.2498
            37  C1a C    15.7375  -13.7850
            38  O2a O    14.3155  -14.6027
            39  C1y C    13.6083  -15.0101
            40  C1x C    12.8935  -14.5992
            41  O2x O    13.6083  -15.8320
            42  C1y C    12.1753  -15.0136
            43  C1y C    12.8970  -16.2463
            44  C1y C    12.1753  -15.8354
            45  O1a O    11.4715  -14.6027
            46  C1a C    12.8970  -17.0648
            47  O2a O    11.4681  -16.2394
            48  C1y C    10.7609  -15.8285
            49  O2x O    10.7533  -15.0067
            50  C1x C    10.0496  -16.2429
            51  C1y C    10.0427  -14.5992
            52  C1y C     9.3444  -15.8354
            53  C1y C     9.3395  -15.0136
            54  C1a C    10.0392  -13.7774
            55  O1a O     8.6398  -16.2463
            56  O1a O     8.6210  -14.6102
BOND        63
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    9  15 1
            15   10  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   12  19 2
            19   15  20 1
            20   15  21 1
            21   15  22 1 #Up
            22   18  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1 #Up
            29   30  29 1 #Up
            30   30  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   33  36 1 #Down
            36   34  37 1 #Up
            37   35  38 1 #Down
            38   39  38 1 #Down
            39   39  40 1
            40   39  41 1
            41   40  42 1
            42   41  43 1
            43   42  44 1
            44   42  45 1 #Up
            45   43  46 1 #Down
            46   44  47 1 #Up
            47   48  47 1 #Up
            48   48  49 1
            49   48  50 1
            50   49  51 1
            51   50  52 1
            52   51  53 1
            53   51  54 1 #Up
            54   52  55 1 #Down
            55   53  56 1 #Down
            56    6  11 1
            57    9  13 1
            58   16  20 1
            59   23  24 1
            60   26  28 1
            61   34  35 1
            62   43  44 1
            63   52  53 1
///
ENTRY       C08862                      Compound
NAME        Digitalin;
            Gitoxigenin 3-O-glucosyldigitaloside
FORMULA     C36H56O14
MASS        712.367
REMARK
DBLINKS     CAS: 752-61-4
            PubChem: 11055
            ChEBI: 28143
            KNApSAcK: C00003616
            3DMET: B02471
            NIKKAJI: J108.035K
ATOM        50
            1   C1y C     1.4561  -14.5612
            2   O2x O     0.7536  -14.1435
            3   C1y C     1.4435  -15.3814
            4   C1y C     0.0367  -14.5430
            5   C1y C     0.7266  -15.7809
            6   O1a O     2.1541  -15.8064
            7   C1y C     0.0240  -15.3632
            8   C1b C    -0.6645  -14.1206
            9   O1a O     0.7183  -16.5948
            10  O1a O    -0.6868  -15.7594
            11  C1y C     4.3044  -12.9198
            12  C1y C     4.3054  -13.7372
            13  O2x O     3.5924  -12.5116
            14  C1y C     3.6002  -14.1498
            15  O1a O     5.0113  -14.1420
            16  C1y C     2.8874  -12.9242
            17  C1y C     2.8883  -13.7415
            18  O2a O     3.6012  -14.9672
            19  C1a C     2.1754  -12.5160
            20  O2a O     2.1755  -14.1537
            21  C1z C     9.2736  -10.8903
            22  C1z C     9.2874  -10.0765
            23  C1y C     8.5667  -11.2937
            24  C1x C    10.6805  -10.9075
            25  O1a O     9.2633  -11.7041
            26  C1y C     9.9943   -9.6765
            27  C1x C     8.5839   -9.6593
            28  C1a C     9.2770   -9.2558
            29  C1y C     7.8598  -10.8834
            30  C1x C     8.5667  -12.1110
            31  C1y C    10.6908  -10.0937
            32  C2y C    10.0046   -8.8593
            33  C1x C     7.8736  -10.0662
            34  C1z C     7.1529  -11.2868
            35  C1x C     7.8529  -12.5179
            36  O1a O    11.4115   -9.6937
            37  C1x C     9.7495   -8.0868
            38  C2x C    10.8184   -8.8558
            39  C1y C     7.1495  -12.1075
            40  C1x C     6.4460  -10.8800
            41  C1a C     7.1460  -10.4696
            42  O7x O    10.4115   -7.6075
            43  C7x C    11.0736   -8.0868
            44  C1x C     6.4460  -12.5110
            45  C1x C     5.7357  -11.2868
            46  O6a O    11.8495   -7.8351
            47  C1y C     5.7357  -12.1075
            48  O2a O     5.0253  -12.5110
            49  O1a O    -1.3866  -14.5197
            50  C1a C     2.8872  -15.3805
BOND        56
            1    12  14 1
            2    12  15 1 #Down
            3    13  16 1
            4    14  17 1
            5    14  18 1 #Up
            6    16  19 1 #Up
            7    17  20 1 #Up
            8    16  17 1
            9     5   7 1
            10    1   2 1
            11    1   3 1
            12    2   4 1
            13    3   5 1
            14    3   6 1 #Down
            15    4   7 1
            16    4   8 1 #Up
            17    5   9 1 #Up
            18   21  22 1
            19   21  23 1
            20   21  24 1
            21   21  25 1 #Up
            22   22  26 1
            23   22  27 1
            24   22  28 1 #Up
            25   23  29 1
            26   23  30 1
            27   24  31 1
            28   26  32 1
            29   27  33 1
            30   29  34 1
            31   30  35 1
            32   31  36 1 #Up
            33   32  37 1
            34   32  38 2
            35   34  39 1
            36   34  40 1
            37   34  41 1 #Up
            38   37  42 1
            39   38  43 1
            40   39  44 1
            41   40  45 1
            42   43  46 2
            43   44  47 1
            44   47  48 1 #Up
            45   26  31 1
            46   29  33 1
            47   35  39 1
            48   42  43 1
            49   45  47 1
            50    7  10 1 #Down
            51   11  48 1 #Up
            52    1  20 1 #Up
            53   11  12 1
            54   11  13 1
            55    8  49 1
            56   18  50 1
///
ENTRY       C08863                      Compound
NAME        Divaricoside;
            Sarmentogenin 3-O-alpha-L-oleandroside
FORMULA     C30H46O8
MASS        534.3193
REMARK
DBLINKS     CAS: 508-84-9
            PubChem: 11056
            KNApSAcK: C00003619
            3DMET: B02472
            NIKKAJI: J12.212B
ATOM        38
            1   C1y C     2.7083  -14.7500
            2   C1x C     2.7019  -15.5713
            3   O2x O     1.9999  -14.3410
            4   C1y C     1.9946  -15.9762
            5   C1y C     1.2916  -14.7492
            6   C1y C     1.2880  -15.5642
            7   O2a O     1.9921  -16.7909
            8   C1a C     0.5849  -14.3372
            9   O1a O     0.5818  -15.9688
            10  C1a C     1.2789  -17.1922
            11  C1z C     7.6671  -12.7217
            12  C1y C     6.9595  -13.1251
            13  C1z C     7.6775  -11.9107
            14  C1x C     9.0754  -12.7389
            15  O1a O     7.6568  -13.5362
            16  C1y C     6.2587  -12.7113
            17  C1x C     6.9595  -13.9397
            18  C1y C     8.3850  -11.5134
            19  C1x C     6.9698  -11.4961
            20  C1a C     7.6706  -11.0927
            21  C1x C     9.0858  -11.9279
            22  C1z C     5.5484  -13.1182
            23  C1y C     6.2622  -11.8969
            24  C1x C     6.2484  -14.3473
            25  C2y C     8.3816  -10.6919
            26  C1y C     5.5449  -13.9362
            27  C1x C     4.8443  -12.7113
            28  C1a C     5.5415  -12.3003
            29  O1a O     5.5622  -11.4858
            30  C2x C     9.1927  -10.6919
            31  C1x C     8.1299   -9.9154
            32  C1x C     4.8443  -14.3439
            33  C1x C     4.1332  -13.1182
            34  C7x C     9.4409   -9.9154
            35  O7x O     8.7892   -9.4430
            36  C1y C     4.1332  -13.9362
            37  O6a O    10.2176   -9.6637
            38  O2a O     3.4290  -14.3439
BOND        43
            1     5   6 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     3   5 1
            6     4   6 1
            7     4   7 1 #Down
            8     5   8 1 #Down
            9     6   9 1 #Up
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   12  17 1
            16   13  18 1
            17   13  19 1
            18   13  20 1 #Up
            19   14  21 1
            20   16  22 1
            21   16  23 1
            22   17  24 1
            23   18  25 1
            24   22  26 1
            25   22  27 1
            26   22  28 1 #Up
            27   23  29 1 #Down
            28   25  30 2
            29   25  31 1
            30   26  32 1
            31   27  33 1
            32   30  34 1
            33   31  35 1
            34   32  36 1
            35   34  37 2
            36   36  38 1 #Up
            37   18  21 1
            38   19  23 1
            39   24  26 1
            40   33  36 1
            41   34  35 1
            42    7  10 1
            43    1  38 1 #Up
///
ENTRY       C08864                      Compound
NAME        Divostroside;
            Sarmentogenin 3-O-alpha-L-diginoside
FORMULA     C30H46O8
MASS        534.3193
REMARK
DBLINKS     CAS: 76704-78-4
            PubChem: 11057
            KNApSAcK: C00003620
            3DMET: B02473
            NIKKAJI: J74.574J
ATOM        38
            1   C1y C     2.7042  -14.7500
            2   C1x C     2.6803  -15.5698
            3   O2x O     2.0117  -14.3210
            4   C1y C     1.9596  -15.9535
            5   C1y C     1.2879  -14.7110
            6   C1y C     1.2653  -15.5274
            7   O2a O     1.9361  -16.7726
            8   C1a C     0.5955  -14.2820
            9   O1a O     0.5455  -15.9110
            10  C1a C     1.2123  -17.1546
            11  C1z C     7.6595  -12.7217
            12  C1y C     6.9518  -13.1251
            13  C1z C     7.6698  -11.9107
            14  C1x C     9.0678  -12.7389
            15  O1a O     7.6526  -13.5328
            16  C1y C     6.2512  -12.7113
            17  C1x C     6.9518  -13.9397
            18  C1y C     8.3775  -11.5134
            19  C1x C     6.9656  -11.4961
            20  C1a C     7.6629  -11.0927
            21  C1x C     9.0781  -11.9279
            22  C1z C     5.5408  -13.1182
            23  C1y C     6.2581  -11.8969
            24  C1x C     6.2443  -14.3439
            25  C2y C     8.3844  -10.6954
            26  C1y C     5.5374  -13.9328
            27  C1x C     4.8366  -12.7079
            28  C1a C     5.5339  -12.3003
            29  O1a O     5.5546  -11.4823
            30  C2x C     9.1988  -10.6954
            31  C1x C     8.1361   -9.9189
            32  C1x C     4.8366  -14.3439
            33  C1x C     4.1255  -13.1182
            34  C7x C     9.4471   -9.9189
            35  O7x O     8.7954   -9.4464
            36  C1y C     4.1255  -13.9328
            37  O6a O    10.2237   -9.6671
            38  O2a O     3.4214  -14.3439
BOND        43
            1     5   6 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     3   5 1
            6     4   6 1
            7     4   7 1 #Down
            8     5   8 1 #Down
            9     6   9 1 #Down
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   12  17 1
            16   13  18 1
            17   13  19 1
            18   13  20 1 #Up
            19   14  21 1
            20   16  22 1
            21   16  23 1
            22   17  24 1
            23   18  25 1
            24   22  26 1
            25   22  27 1
            26   22  28 1 #Up
            27   23  29 1 #Down
            28   25  30 2
            29   25  31 1
            30   26  32 1
            31   27  33 1
            32   30  34 1
            33   31  35 1
            34   32  36 1
            35   34  37 2
            36   36  38 1 #Up
            37   18  21 1
            38   19  23 1
            39   24  26 1
            40   33  36 1
            41   34  35 1
            42    1  38 1 #Up
            43    7  10 1
///
ENTRY       C08865                      Compound
NAME        Eriocarpin
FORMULA     C29H38O11
MASS        562.2414
REMARK
DBLINKS     CAS: 66419-09-8
            PubChem: 11058
            KNApSAcK: C00003621
            3DMET: B02474
            NIKKAJI: J86.115D
ATOM        40
            1   C1z C     6.5862  -13.1211
            2   C1y C     5.8862  -12.7039
            3   C1z C     7.2931  -12.7280
            4   C1y C     6.5759  -13.9349
            5   O2x O     7.2862  -13.5280
            6   C1z C     5.1759  -13.1004
            7   C1y C     5.9000  -11.8901
            8   C1z C     7.3103  -11.9177
            9   C1x C     8.6966  -12.7522
            10  O1a O     7.8724  -13.3004
            11  C1x C     5.8621  -14.3315
            12  C1y C     5.1655  -13.9142
            13  C1x C     4.4759  -12.6866
            14  C1a C     5.1690  -12.2797
            15  C5x C     6.6138  -11.4970
            16  O1a O     5.2034  -11.4694
            17  C1y C     8.0172  -11.5246
            18  C1a C     7.3035  -11.0970
            19  C1x C     8.7138  -11.9453
            20  C1x C     4.4621  -14.3142
            21  C1y C     3.7690  -13.0866
            22  O5x O     6.6310  -10.6832
            23  C2y C     8.0345  -10.7108
            24  C1y C     3.7621  -13.9004
            25  O2x O     3.0586  -12.6763
            26  C2x C     8.8448  -10.7108
            27  C1x C     7.7828   -9.9384
            28  O2x O     3.0517  -14.3073
            29  C1z C     2.3517  -13.0797
            30  C7x C     9.1000   -9.9384
            31  O7x O     8.4379   -9.4590
            32  C1y C     2.3483  -13.8970
            33  C1y C     1.6483  -12.6728
            34  O1a O     2.3448  -12.2659
            35  O6a O     9.8759   -9.6866
            36  O2x O     1.6483  -14.3073
            37  C1x C     0.9345  -13.0797
            38  O1a O     1.6414  -11.8556
            39  C1y C     0.9345  -13.8970
            40  C1a C     0.2310  -14.3073
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    7  16 1 #Down
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   12  20 1
            20   13  21 1
            21   15  22 2
            22   17  23 1
            23   20  24 1
            24   21  25 1
            25   23  26 2
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1 #Up
            34   30  35 2
            35   32  36 1
            36   33  37 1
            37   33  38 1 #Up
            38   36  39 1
            39   39  40 1 #Down
            40    4   5 1 #Up
            41    8  15 1
            42   11  12 1
            43   17  19 1
            44   21  24 1
            45   29  32 1
            46   30  31 1
            47   37  39 1
///
ENTRY       C08866                      Compound
NAME        Gitoxin;
            Gitoxigenin 3-O-tridigitoxoside
FORMULA     C41H64O14
MASS        780.4296
REMARK
DBLINKS     CAS: 4562-36-1
            PubChem: 11059
            ChEBI: 28503
            KNApSAcK: C00003622
            3DMET: B02475
            NIKKAJI: J20.339D
ATOM        55
            1   C1z C    19.9299  -15.6292
            2   C1y C    19.2185  -16.0324
            3   C1z C    19.9367  -14.8142
            4   C1x C    21.3407  -15.6471
            5   O1a O    19.9188  -16.4434
            6   C1y C    18.5148  -15.6181
            7   C1x C    19.2185  -16.8543
            8   C1y C    20.6515  -14.4143
            9   C1x C    19.2330  -14.3999
            10  C1a C    19.9333  -13.9966
            11  C1y C    21.3553  -14.8322
            12  C1z C    17.8041  -16.0290
            13  C1x C    18.5148  -14.8039
            14  C1x C    18.5037  -17.2617
            15  C2y C    20.6584  -13.5960
            16  O1a O    22.0625  -14.4323
            17  C1y C    17.8041  -16.8474
            18  C1x C    17.0928  -15.6181
            19  C1a C    17.7931  -15.2072
            20  C2x C    21.4768  -13.5960
            21  C1x C    20.4084  -12.8211
            22  C1x C    17.0928  -17.2583
            23  C1x C    16.3780  -16.0290
            24  C7x C    21.7303  -12.8211
            25  O7x O    21.0694  -12.3349
            26  C1y C    16.3780  -16.8474
            27  O6a O    22.5093  -12.5635
            28  O2a O    15.6674  -17.2583
            29  C1y C    14.9526  -16.8474
            30  C1x C    14.2454  -17.2617
            31  O2x O    14.9491  -16.0290
            32  C1y C    13.5382  -16.8543
            33  C1y C    14.2419  -15.6181
            34  C1y C    13.5306  -16.0324
            35  O1a O    12.8199  -17.2686
            36  C1a C    14.2385  -14.8039
            37  O2a O    12.8165  -15.6292
            38  C1y C    12.1052  -16.0290
            39  C1x C    11.3945  -15.6292
            40  O2x O    12.1052  -16.8543
            41  C1y C    10.6763  -16.0324
            42  C1y C    11.3945  -17.2652
            43  C1y C    10.6763  -16.8543
            44  O1a O     9.9691  -15.6292
            45  C1a C    11.3945  -18.0871
            46  O2a O     9.9691  -17.2652
            47  C1y C     9.2543  -16.8543
            48  O2x O     9.2509  -16.0324
            49  C1x C     8.5505  -17.2686
            50  C1y C     8.5394  -15.6292
            51  C1y C     7.8358  -16.8689
            52  C1y C     7.8289  -16.0435
            53  C1a C     8.5394  -14.8108
            54  O1a O     7.1332  -17.2797
            55  O1a O     7.1332  -15.6361
BOND        62
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1 #Up
            16   12  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   15  20 2
            20   15  21 1
            21   17  22 1
            22   18  23 1
            23   20  24 1
            24   21  25 1
            25   22  26 1
            26   24  27 2
            27   26  28 1 #Up
            28   29  28 1 #Up
            29   29  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 1 #Down
            35   33  36 1 #Up
            36   34  37 1 #Down
            37   38  37 1 #Down
            38   38  39 1
            39   38  40 1
            40   39  41 1
            41   40  42 1
            42   41  43 1
            43   41  44 1 #Up
            44   42  45 1 #Down
            45   43  46 1 #Up
            46   47  46 1 #Up
            47   47  48 1
            48   47  49 1
            49   48  50 1
            50   49  51 1
            51   50  52 1
            52   50  53 1 #Up
            53   51  54 1 #Down
            54   52  55 1 #Down
            55    8  11 1
            56    9  13 1
            57   14  17 1
            58   23  26 1
            59   24  25 1
            60   33  34 1
            61   42  43 1
            62   51  52 1
///
ENTRY       C08867                      Compound
NAME        Hellebrigenin 3-acetate
FORMULA     C26H34O7
MASS        458.2305
REMARK
DBLINKS     CAS: 4064-09-9
            PubChem: 11060
            KNApSAcK: C00003623
            3DMET: B02476
            NIKKAJI: J78.102I
ATOM        33
            1   C1z C     5.0531  -13.7125
            2   C1y C     5.7635  -13.3125
            3   C1z C     5.0497  -14.5263
            4   C1x C     4.3566  -13.3091
            5   C4a C     5.0462  -12.8987
            6   C1y C     6.4600  -13.7194
            7   C1x C     5.7704  -12.5022
            8   C1x C     5.7566  -14.9366
            9   C1x C     4.3566  -14.9332
            10  O1a O     5.0428  -15.3332
            11  C1x C     3.6462  -13.7125
            12  O4a O     4.3428  -12.4953
            13  C1z C     7.1600  -13.3194
            14  C1x C     6.4600  -14.5332
            15  C1x C     6.4738  -12.0987
            16  C1y C     3.6462  -14.5263
            17  C1z C     7.1704  -12.5125
            18  C1x C     8.5600  -13.3366
            19  O1a O     7.1566  -14.1297
            20  O7a O     2.9462  -14.9332
            21  C1y C     7.8773  -12.1159
            22  C1a C     7.1635  -11.6987
            23  C1x C     8.5704  -12.5297
            24  C7a C     2.2393  -14.5297
            25  C8y C     7.8842  -11.2987
            26  C1a C     1.5393  -14.9366
            27  O6a O     2.2359  -13.7159
            28  C8x C     8.5842  -10.8918
            29  C8x C     7.1773  -10.8987
            30  C8x C     8.5807  -10.0780
            31  O7x O     7.1704  -10.0884
            32  C8y C     7.8738   -9.6746
            33  O6a O     7.8704   -8.8691
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    9  16 1
            16   13  17 1
            17   13  18 1
            18   13  19 1 #Up
            19   16  20 1 #Up
            20   17  21 1
            21   17  22 1 #Up
            22   18  23 1
            23   20  24 1
            24   21  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   25  29 2
            29   28  30 2
            30   29  31 1
            31   30  32 1
            32   32  33 2
            33    8  14 1
            34   11  16 1
            35   15  17 1
            36   21  23 1
            37   31  32 1
///
ENTRY       C08868                      Compound
NAME        Hellebrin;
            Hellebrigenin 3-O-glucosylrhamnoside
FORMULA     C36H52O15
MASS        724.3306
REMARK
DBLINKS     CAS: 13289-18-4
            PubChem: 11061
            ChEBI: 28271
            KNApSAcK: C00003624
            3DMET: B02477
            NIKKAJI: J70.083E
ATOM        51
            1   C1y C     1.8708  -15.1458
            2   O2x O     1.1748  -14.7187
            3   C1y C     1.8558  -15.9618
            4   C1y C     0.4578  -15.1111
            5   C1y C     1.1358  -16.3558
            6   O1a O     2.5612  -16.3914
            7   C1y C     0.4368  -15.9305
            8   C1b C    -0.2382  -14.6840
            9   O1a O     1.1179  -17.1735
            10  O1a O    -0.2741  -16.3194
            11  C1y C     4.7208  -13.5333
            12  C1y C     4.7165  -14.3494
            13  O2x O     4.0197  -13.1201
            14  C1y C     4.0053  -14.7488
            15  O1a O     5.4205  -14.7645
            16  C1y C     3.3085  -13.5194
            17  C1y C     3.3025  -14.3384
            18  O1a O     3.9992  -15.5678
            19  C1a C     2.6027  -13.1072
            20  O2a O     2.5913  -14.7377
            21  C1z C     7.5648  -11.9009
            22  C1y C     8.2717  -11.4940
            23  C1z C     7.5613  -12.7147
            24  C1x C     6.8544  -11.4905
            25  C4a C     7.5544  -11.0836
            26  C1y C     8.9717  -11.9078
            27  C1x C     8.2786  -10.6802
            28  C1x C     6.8544  -13.1250
            29  C1x C     8.2648  -13.1284
            30  O1a O     7.5510  -13.5284
            31  C1x C     6.1475  -11.9009
            32  O4a O     6.8441  -10.6733
            33  C1z C     9.6751  -11.5043
            34  C1x C     8.9717  -12.7216
            35  C1x C     8.9855  -10.2767
            36  C1y C     6.1475  -12.7147
            37  C1z C     9.6855  -10.6905
            38  C1x C    11.0855  -11.5216
            39  O1a O     9.6682  -12.3147
            40  O2a O     5.4406  -13.1250
            41  C1y C    10.3992  -10.2940
            42  C1a C     9.6820   -9.8733
            43  C1x C    11.0958  -10.7078
            44  C8y C    10.4061   -9.4733
            45  C8x C    11.1096   -9.0629
            46  C8x C     9.6924   -9.0698
            47  C8x C    11.1061   -8.2457
            48  O7x O     9.6889   -8.2526
            49  C8y C    10.3958   -7.8388
            50  O6a O    10.3924   -7.0284
            51  O1a O    -0.9634  -15.0772
BOND        57
            1    12  14 1
            2    12  15 1 #Down
            3    13  16 1
            4    14  17 1
            5    14  18 1 #Down
            6    16  19 1 #Down
            7    17  20 1 #Up
            8    16  17 1
            9     5   7 1
            10    1   2 1
            11    1   3 1
            12    2   4 1
            13    3   5 1
            14    3   6 1 #Down
            15    4   7 1
            16    4   8 1 #Up
            17    5   9 1 #Up
            18    7  10 1 #Down
            19   21  22 1
            20   21  23 1
            21   21  24 1
            22   21  25 1 #Up
            23   22  26 1
            24   22  27 1
            25   23  28 1
            26   23  29 1
            27   23  30 1 #Up
            28   24  31 1
            29   25  32 2
            30   26  33 1
            31   26  34 1
            32   27  35 1
            33   28  36 1
            34   33  37 1
            35   33  38 1
            36   33  39 1 #Up
            37   36  40 1 #Up
            38   37  41 1
            39   37  42 1 #Up
            40   38  43 1
            41   41  44 1
            42   44  45 1
            43   44  46 2
            44   45  47 2
            45   46  48 1
            46   47  49 1
            47   49  50 2
            48   29  34 1
            49   31  36 1
            50   35  37 1
            51   41  43 1
            52   48  49 1
            53   11  12 1
            54   11  40 1 #Up
            55    1  20 1 #Up
            56   11  13 1
            57    8  51 1
///
ENTRY       C08869                      Compound
NAME        Helveticoside;
            Strophanthidin 3-O-beta-D-digitoxoside
FORMULA     C29H42O9
MASS        534.2829
REMARK
DBLINKS     CAS: 630-64-8
            PubChem: 11062
            KNApSAcK: C00003625
            3DMET: B02478
            NIKKAJI: J15.794E
ATOM        38
            1   C1y C     2.3708  -14.7458
            2   C1x C     2.3884  -15.5586
            3   O2x O     1.6597  -14.3533
            4   C1y C     1.6894  -15.9798
            5   C1y C     0.9644  -14.7724
            6   C1y C     0.9782  -15.5831
            7   O1a O     1.7069  -16.7925
            8   C1a C     0.2562  -14.3814
            9   O1a O     0.2829  -16.0063
            10  C1z C     5.1966  -13.1171
            11  C1y C     5.9034  -12.7178
            12  C1z C     5.1931  -13.9309
            13  C1x C     4.4924  -12.7143
            14  C4a C     5.1897  -12.3068
            15  C1y C     6.6035  -13.1275
            16  C1x C     5.9103  -11.9109
            17  C1x C     4.4924  -14.3419
            18  C1x C     5.8966  -14.3419
            19  O1a O     5.1862  -14.7413
            20  C1x C     3.7923  -13.1171
            21  O4a O     4.4786  -11.9040
            22  C1z C     7.3035  -12.7247
            23  C1x C     6.6035  -13.9378
            24  C1x C     6.6172  -11.5068
            25  C1y C     3.7923  -13.9309
            26  C1z C     7.3138  -11.9212
            27  C1x C     8.6992  -12.7419
            28  O1a O     7.2966  -13.5350
            29  O2a O     3.0862  -14.3419
            30  C1y C     8.0138  -11.5240
            31  C1a C     7.3069  -11.1074
            32  C1x C     8.7096  -11.9385
            33  C2y C     8.0241  -10.7068
            34  C1x C     7.7751   -9.9344
            35  C2x C     8.8310  -10.7068
            36  O7x O     8.4276   -9.4626
            37  C7x C     9.0862   -9.9344
            38  O6a O     9.8586   -9.6826
BOND        43
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1 #Down
            6     5   8 1 #Up
            7     6   9 1 #Down
            8     5   6 1
            9    10  11 1
            10   10  12 1
            11   10  13 1
            12   10  14 1 #Up
            13   11  15 1
            14   11  16 1
            15   12  17 1
            16   12  18 1
            17   12  19 1 #Up
            18   13  20 1
            19   14  21 2
            20   15  22 1
            21   15  23 1
            22   16  24 1
            23   17  25 1
            24   22  26 1
            25   22  27 1
            26   22  28 1 #Up
            27   25  29 1 #Up
            28   26  30 1
            29   26  31 1 #Up
            30   27  32 1
            31   30  33 1
            32   33  34 1
            33   33  35 2
            34   34  36 1
            35   35  37 1
            36   37  38 2
            37   18  23 1
            38   20  25 1
            39   24  26 1
            40   30  32 1
            41   36  37 1
            42    1   2 1
            43    1  29 1 #Up
///
ENTRY       C08870                      Compound
NAME        Labriformidin
FORMULA     C29H36O11
MASS        560.2258
REMARK
DBLINKS     CAS: 66419-08-7
            PubChem: 11063
            KNApSAcK: C00003626
            3DMET: B02479
            NIKKAJI: J86.114F
ATOM        40
            1   C1z C     6.5862  -13.1211
            2   C1y C     5.8862  -12.7039
            3   C1z C     7.2931  -12.7280
            4   C1y C     6.5759  -13.9349
            5   O2x O     7.2862  -13.5280
            6   C1z C     5.1759  -13.1004
            7   C1y C     5.9000  -11.8901
            8   C1z C     7.3103  -11.9177
            9   C1x C     8.6966  -12.7522
            10  O1a O     7.8724  -13.3004
            11  C1x C     5.8621  -14.3315
            12  C1y C     5.1655  -13.9142
            13  C1x C     4.4759  -12.6866
            14  C1a C     5.1690  -12.2797
            15  C5x C     6.6138  -11.4970
            16  O1a O     5.2034  -11.4694
            17  C1y C     8.0172  -11.5246
            18  C1a C     7.3035  -11.0970
            19  C1x C     8.7138  -11.9453
            20  C1x C     4.4621  -14.3142
            21  C1y C     3.7690  -13.0866
            22  O5x O     6.6310  -10.6832
            23  C2y C     8.0345  -10.7108
            24  C1y C     3.7621  -13.9004
            25  O2x O     3.0586  -12.6763
            26  C2x C     8.8448  -10.7108
            27  C1x C     7.7828   -9.9384
            28  O2x O     3.0517  -14.3073
            29  C1z C     2.3517  -13.0797
            30  C7x C     9.1000   -9.9384
            31  O7x O     8.4379   -9.4590
            32  C1y C     2.3483  -13.8970
            33  C5x C     1.6483  -12.6728
            34  O1a O     2.3448  -12.2659
            35  O6a O     9.8759   -9.6866
            36  O2x O     1.6483  -14.3073
            37  C1x C     0.9345  -13.0797
            38  O5x O     1.6483  -11.8556
            39  C1y C     0.9345  -13.8970
            40  C1a C     0.2310  -14.3073
BOND        47
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    6  14 1 #Up
            14    7  15 1
            15    7  16 1 #Down
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   12  20 1
            20   13  21 1
            21   15  22 2
            22   17  23 1
            23   20  24 1
            24   21  25 1
            25   23  26 2
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   29  34 1 #Up
            34   30  35 2
            35   32  36 1
            36   33  37 1
            37   33  38 2
            38   36  39 1
            39   39  40 1 #Down
            40    4   5 1 #Up
            41    8  15 1
            42   11  12 1
            43   17  19 1
            44   21  24 1
            45   29  32 1
            46   30  31 1
            47   37  39 1
///
ENTRY       C08871                      Compound
NAME        Labriformin
FORMULA     C31H39NO10S
MASS        617.2295
REMARK
DBLINKS     CAS: 66419-07-6
            PubChem: 11064
            KNApSAcK: C00003627
            3DMET: B05296
            NIKKAJI: J74.580D
ATOM        43
            1   C1z C     6.5820  -13.1250
            2   C1y C     5.8820  -12.7078
            3   C1z C     7.2924  -12.7353
            4   C1y C     6.5751  -13.9388
            5   O2x O     7.2820  -13.5319
            6   C1z C     5.1751  -13.1043
            7   C1y C     5.8992  -11.8940
            8   C1z C     7.3061  -11.9216
            9   C1x C     8.7027  -12.7629
            10  C1x C     5.8613  -14.3353
            11  C1y C     5.1613  -13.9181
            12  C1x C     4.4717  -12.6905
            13  C1a C     5.1648  -12.2836
            14  C5x C     6.6130  -11.5009
            15  O1a O     5.1992  -11.4733
            16  C1y C     8.0199  -11.5284
            17  C1a C     7.2992  -11.1009
            18  C1x C     8.7199  -11.9422
            19  C1x C     4.4579  -14.3181
            20  C1y C     3.7648  -13.0905
            21  O5x O     6.6268  -10.6871
            22  C2y C     8.0337  -10.7112
            23  C1y C     3.7579  -13.9043
            24  O2x O     3.0579  -12.6802
            25  C2x C     8.8475  -10.7078
            26  C1x C     7.7855   -9.9388
            27  O2x O     3.0510  -14.3112
            28  C1z C     2.3475  -13.0836
            29  C7x C     9.0992   -9.9353
            30  O7x O     8.4406   -9.4629
            31  C1y C     2.3441  -13.9009
            32  C1z C     1.6441  -12.6802
            33  O1a O     1.6268  -13.4905
            34  O6a O     9.8751   -9.6871
            35  O2x O     1.6441  -14.3112
            36  C1x C     0.9337  -13.0836
            37  N2x N     1.0337  -12.1388
            38  S2x S     2.3441  -12.2698
            39  C1y C     0.9337  -13.9009
            40  C2x C     1.3613  -11.3940
            41  C1x C     2.1682  -11.4733
            42  C1a C     0.2268  -14.3112
            43  O1a O     8.0042  -13.1458
BOND        51
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Up
            4     2   6 1
            5     2   7 1
            6     3   8 1
            7     3   9 1
            8     4  10 1
            9     6  11 1
            10    6  12 1
            11    6  13 1 #Up
            12    7  14 1
            13    7  15 1 #Down
            14    8  16 1
            15    8  17 1 #Up
            16    9  18 1
            17   11  19 1
            18   12  20 1
            19   14  21 2
            20   16  22 1
            21   19  23 1
            22   20  24 1
            23   22  25 2
            24   22  26 1
            25   23  27 1
            26   24  28 1
            27   25  29 1
            28   26  30 1
            29   27  31 1
            30   28  32 1
            31   28  33 1 #Up
            32   29  34 2
            33   31  35 1
            34   32  36 1
            35   32  37 1 #Either
            36   32  38 1
            37   35  39 1
            38   37  40 2
            39   38  41 1
            40   39  42 1 #Down
            41    4   5 1 #Up
            42    8  14 1
            43   10  11 1
            44   16  18 1
            45   20  23 1
            46   28  31 1
            47   29  30 1
            48   36  39 1
            49   40  41 1
            50    3  43 1 #Up
            51    1   2 1
///
ENTRY       C08872                      Compound
NAME        Lanceotoxin A
FORMULA     C32H44O12
MASS        620.2833
REMARK
DBLINKS     CAS: 93771-82-5
            PubChem: 11065
            KNApSAcK: C00003628
            3DMET: B02480
            NIKKAJI: J2.767.254J
ATOM        44
            1   C1z C     6.4639  -13.1932
            2   C1z C     6.4605  -14.0070
            3   C1y C     7.1708  -12.7863
            4   C1x C     5.7605  -12.7829
            5   C4a C     6.4570  -12.3760
            6   C1x C     7.1639  -14.4208
            7   C1x C     5.7605  -14.4174
            8   O7a O     6.4536  -14.8208
            9   C1y C     7.8777  -13.2001
            10  C1x C     7.1777  -11.9725
            11  C1x C     5.0467  -13.1932
            12  O4a O     5.7467  -11.9656
            13  C1x C     7.8777  -14.0139
            14  C1y C     5.0467  -14.0070
            15  C7a C     7.1570  -15.2242
            16  C1z C     8.5811  -12.7967
            17  C1x C     7.8915  -11.5691
            18  O7a O     4.3432  -14.4174
            19  C1a C     7.1570  -16.0415
            20  O6a O     7.8639  -14.8174
            21  C1z C     8.5915  -11.9829
            22  C1x C     9.9846  -12.8139
            23  O1a O     8.5742  -13.6070
            24  C7a C     3.6363  -14.0070
            25  C1y C     9.2984  -11.5863
            26  C1a C     8.5846  -11.1656
            27  C1x C     9.9949  -12.0001
            28  C1c C     2.9294  -14.4174
            29  O6a O     3.6363  -13.1932
            30  C8y C     9.3053  -10.7656
            31  C1c C     2.2225  -14.0070
            32  O1a O     2.9260  -15.2346
            33  C8x C    10.0087  -10.3553
            34  C8x C     8.5984  -10.3622
            35  C1c C     1.5191  -14.4174
            36  O1a O     2.2191  -13.1932
            37  C8x C    10.0053   -9.5380
            38  O7x O     8.5915   -9.5449
            39  C1c C     0.8156  -14.0070
            40  O1a O     1.5156  -15.2346
            41  C8y C     9.2984   -9.1311
            42  C1a C     0.1128  -14.4174
            43  O1a O     0.8087  -13.1932
            44  O6a O     9.2915   -8.3258
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     2   8 1 #Up
            8     3   9 1
            9     3  10 1
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 1
            17   14  18 1 #Up
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   16  22 1
            22   16  23 1 #Up
            23   18  24 1
            24   21  25 1
            25   21  26 1 #Up
            26   22  27 1
            27   24  28 1
            28   24  29 2
            29   25  30 1
            30   28  31 1
            31   28  32 1 #Down
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   31  36 1 #Up
            36   33  37 2
            37   34  38 1
            38   35  39 1
            39   35  40 1 #Up
            40   37  41 1
            41   39  42 1
            42   39  43 1 #Down
            43   41  44 2
            44    9  13 1
            45   11  14 1
            46   17  21 1
            47   25  27 1
            48   38  41 1
///
ENTRY       C08873                      Compound
NAME        Lanceotoxin B
FORMULA     C32H44O11
MASS        604.2884
REMARK
DBLINKS     CAS: 93802-98-3
            PubChem: 11066
            KNApSAcK: C00003629
            3DMET: B02481
            NIKKAJI: J850.124F
ATOM        43
            1   C1y C     2.9333  -14.3250
            2   C1y C     2.9543  -15.1438
            3   O2x O     2.2160  -13.9333
            4   C1y C     2.2550  -15.5693
            5   O1a O     3.6716  -15.5354
            6   C1y C     1.5180  -14.3635
            7   C1y C     1.5376  -15.1777
            8   O1a O     2.2776  -16.3852
            9   C1a C     0.8007  -13.9719
            10  O1a O     0.8430  -15.6018
            11  C1z C     5.7725  -12.6922
            12  C1z C     5.7691  -13.5095
            13  C1y C     6.4794  -12.2888
            14  C1x C     5.0691  -12.2853
            15  C4a C     5.7656  -11.8784
            16  C1x C     5.0691  -13.9198
            17  C1x C     6.4725  -13.9233
            18  O7a O     5.7622  -14.3233
            19  C1y C     7.1829  -12.7026
            20  C1x C     6.4863  -11.4750
            21  C1x C     4.3587  -12.6922
            22  O4a O     5.0587  -11.4681
            23  C1y C     4.3587  -13.5095
            24  C1x C     7.1829  -13.5164
            25  C7a C     6.4656  -14.7267
            26  C1z C     7.8898  -12.2991
            27  C1x C     7.1967  -11.0716
            28  O2a O     3.6518  -13.9198
            29  C1a C     6.4691  -15.5440
            30  O6a O     7.1691  -14.3198
            31  C1z C     7.9001  -11.4853
            32  C1x C     9.2932  -12.3164
            33  O1a O     7.8829  -13.1095
            34  C1y C     8.6070  -11.0888
            35  C1a C     7.8967  -10.6681
            36  C1x C     9.3036  -11.5026
            37  C8y C     8.6174  -10.2681
            38  C8x C     9.3208   -9.8578
            39  C8x C     7.9070   -9.8647
            40  C8x C     9.3139   -9.0405
            41  O7x O     7.9036   -9.0474
            42  C8y C     8.6070   -8.6336
            43  O6a O     8.6036   -7.8169
BOND        48
            1     2   4 1
            2     2   5 1 #Down
            3     3   6 1
            4     4   7 1
            5     4   8 1 #Down
            6     6   9 1 #Down
            7     7  10 1 #Up
            8     6   7 1
            9     1   2 1
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   12  17 1
            16   12  18 1 #Up
            17   13  19 1
            18   13  20 1
            19   14  21 1
            20   15  22 2
            21   16  23 1
            22   17  24 1
            23   18  25 1
            24   19  26 1
            25   20  27 1
            26   23  28 1 #Up
            27   25  29 1
            28   25  30 2
            29   26  31 1
            30   26  32 1
            31   26  33 1 #Up
            32   31  34 1
            33   31  35 1 #Up
            34   32  36 1
            35   34  37 1
            36   37  38 1
            37   37  39 2
            38   38  40 2
            39   39  41 1
            40   40  42 1
            41   42  43 2
            42   19  24 1
            43   21  23 1
            44   27  31 1
            45   34  36 1
            46   41  42 1
            47    1  28 1 #Up
            48    1   3 1
///
ENTRY       C08874                      Compound
NAME        Lokundjoside;
            Bipindogenin 3-O-alpha-L-rhamnoside
FORMULA     C29H44O10
MASS        552.2934
REMARK
DBLINKS     CAS: 6869-51-8
            PubChem: 11067
            ChEBI: 27799
            KNApSAcK: C00003630
            3DMET: B02482
            NIKKAJI: J55.458H
ATOM        39
            1   C1y C     2.3625  -14.5458
            2   C1y C     2.3368  -15.3597
            3   O2x O     1.6680  -14.1149
            4   C1y C     1.6197  -15.7447
            5   O1a O     3.0312  -15.7907
            6   C1y C     0.9480  -14.4980
            7   C1y C     0.9252  -15.3138
            8   O1a O     1.5904  -16.5646
            9   C1a C     0.2564  -14.0690
            10  O1a O     0.2045  -15.7046
            11  C1z C     7.3189  -12.5189
            12  C1y C     6.6154  -12.9223
            13  C1z C     7.3292  -11.7051
            14  C1x C     8.7258  -12.5361
            15  O1a O     7.3120  -13.3326
            16  C1y C     5.9120  -12.5085
            17  C1x C     6.6154  -13.7361
            18  C1y C     8.0361  -11.3085
            19  C1x C     6.6258  -11.2947
            20  C1a C     7.3223  -10.8913
            21  C1x C     8.7361  -11.7223
            22  C1z C     5.2016  -12.9154
            23  C1y C     5.9189  -11.6947
            24  C1x C     5.9051  -14.1430
            25  C2y C     8.0464  -10.4947
            26  C1z C     5.1982  -13.7327
            27  C1x C     4.4982  -12.5051
            28  C1a C     5.1947  -12.0982
            29  O1a O     5.2120  -11.2809
            30  C2x C     8.8568  -10.4947
            31  C1x C     7.7947   -9.7223
            32  C1x C     4.4982  -14.1395
            33  O1a O     5.1878  -14.5430
            34  C1x C     3.7878  -12.9154
            35  C7x C     9.1120   -9.7223
            36  O7x O     8.4499   -9.2430
            37  C1y C     3.7878  -13.7327
            38  O6a O     9.8878   -9.4706
            39  O2a O     3.0809  -14.1395
BOND        44
            1     6   7 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     2   5 1 #Down
            6     3   6 1
            7     4   7 1
            8     4   8 1 #Down
            9     6   9 1 #Down
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   12  17 1
            16   13  18 1
            17   13  19 1
            18   13  20 1 #Up
            19   14  21 1
            20   16  22 1
            21   16  23 1
            22   17  24 1
            23   18  25 1
            24   22  26 1
            25   22  27 1
            26   22  28 1 #Up
            27   23  29 1 #Down
            28   25  30 2
            29   25  31 1
            30   26  32 1
            31   26  33 1 #Up
            32   27  34 1
            33   30  35 1
            34   31  36 1
            35   32  37 1
            36   35  38 2
            37   37  39 1 #Up
            38   18  21 1
            39   19  23 1
            40   24  26 1
            41   34  37 1
            42   35  36 1
            43    7  10 1 #Up
            44    1  39 1 #Up
///
ENTRY       C08875                      Compound
NAME        Musaroside;
            Sarmutogenin 3-O-beta-D-digitaloside
FORMULA     C30H44O10
MASS        564.2934
REMARK
DBLINKS     CAS: 465-97-4
            PubChem: 11068
            KNApSAcK: C00003631
            3DMET: B02483
            NIKKAJI: J91.731A
ATOM        40
            1   C1y C     2.7000  -14.5458
            2   C1y C     2.6984  -15.3603
            3   O2x O     1.9931  -14.1357
            4   C1y C     1.9929  -15.7662
            5   O1a O     3.4053  -15.7704
            6   C1y C     1.2847  -14.5399
            7   C1y C     1.2844  -15.3590
            8   O2a O     1.9879  -16.5865
            9   C1a C     0.5791  -14.1345
            10  O1a O     0.5742  -15.7662
            11  C1a C     1.2824  -16.9925
            12  C1z C     7.6556  -12.5169
            13  C1y C     6.9522  -12.9204
            14  C1z C     7.6659  -11.7031
            15  C1x C     9.0659  -12.5342
            16  O1a O     7.6487  -13.3307
            17  C1y C     6.2522  -12.5066
            18  C1x C     6.9522  -13.7342
            19  C1y C     8.3728  -11.3066
            20  C1y C     6.9660  -11.2928
            21  C1a C     7.6625  -10.8893
            22  C1x C     9.0763  -11.7204
            23  C1z C     5.5384  -12.9135
            24  C5x C     6.2591  -11.6928
            25  C1x C     6.2453  -14.1411
            26  C2y C     8.3832  -10.4928
            27  O1a O     6.9625  -10.4721
            28  C1y C     5.5349  -13.7307
            29  C1x C     4.8349  -12.5031
            30  C1a C     5.5315  -12.0962
            31  O5x O     5.5522  -11.2790
            32  C2x C     9.1970  -10.4928
            33  C1x C     8.1349   -9.7204
            34  C1x C     4.8349  -14.1376
            35  C1x C     4.1280  -12.9135
            36  C7x C     9.4487   -9.7204
            37  O7x O     8.7901   -9.2411
            38  C1y C     4.1280  -13.7307
            39  O6a O    10.2246   -9.4686
            40  O2a O     3.4177  -14.1376
BOND        45
            1     7  10 1 #Up
            2     8  11 1
            3     6   7 1
            4     1   2 1
            5     1   3 1
            6     2   4 1
            7     2   5 1 #Down
            8     3   6 1
            9     4   7 1
            10    4   8 1 #Up
            11   12  13 1
            12   12  14 1
            13   12  15 1
            14   12  16 1 #Up
            15   13  17 1
            16   13  18 1
            17   14  19 1
            18   14  20 1
            19   14  21 1 #Up
            20   15  22 1
            21   17  23 1
            22   17  24 1
            23   18  25 1
            24   19  26 1
            25   20  27 1 #Up
            26   23  28 1
            27   23  29 1
            28   23  30 1 #Up
            29   24  31 2
            30   26  32 2
            31   26  33 1
            32   28  34 1
            33   29  35 1
            34   32  36 1
            35   33  37 1
            36   34  38 1
            37   36  39 2
            38   38  40 1 #Up
            39   19  22 1
            40   20  24 1
            41   25  28 1
            42   35  38 1
            43   36  37 1
            44    1  40 1 #Up
            45    6   9 1 #Up
///
ENTRY       C08876                      Compound
NAME        Neriifolin;
            Digitoxigenin 3-(alpha-L-thevetoside)
FORMULA     C30H46O8
MASS        534.3193
REMARK
DBLINKS     CAS: 466-07-9
            PubChem: 11069
            ChEBI: 7522
            KNApSAcK: C00003632
            3DMET: B02484
            NIKKAJI: J12.074J
ATOM        38
            1   C1y C    13.5666  -15.9333
            2   C1y C    13.5768  -16.7476
            3   O2x O    12.8540  -15.5332
            4   C1y C    12.8771  -17.1636
            5   O1a O    14.2894  -17.1477
            6   C1y C    12.1544  -15.9492
            7   C1y C    12.1628  -16.7666
            8   O2a O    12.8838  -17.9840
            9   C1a C    11.4401  -15.5522
            10  O1a O    11.4614  -17.1856
            11  C1a C    12.1842  -18.3999
            12  C1y C    17.2026  -14.0901
            13  C1x C    17.2095  -13.2763
            14  C1z C    16.4888  -14.4970
            15  C1y C    17.9026  -14.5039
            16  C1x C    17.9129  -12.8728
            17  C1y C    16.4853  -15.3142
            18  C1x C    15.7853  -14.0901
            19  C1a C    16.4819  -13.6797
            20  C1z C    18.6060  -14.1004
            21  C1x C    17.9026  -15.3211
            22  C1z C    18.6164  -13.2901
            23  C1x C    15.7853  -15.7211
            24  C1x C    17.1957  -15.7246
            25  C1x C    15.0784  -14.4970
            26  C1x C    20.0164  -14.1177
            27  O1a O    18.5991  -14.9142
            28  C1y C    19.3233  -12.8901
            29  C1a C    18.6129  -12.4728
            30  C1y C    15.0784  -15.3142
            31  C1x C    20.0267  -13.3073
            32  C2y C    19.3198  -12.0728
            33  O2a O    14.3681  -15.7211
            34  C2x C    20.1336  -12.0728
            35  C1x C    19.0716  -11.3004
            36  C7x C    20.3888  -11.3004
            37  O7x O    19.7267  -10.8211
            38  O6a O    21.1647  -11.0487
BOND        43
            1     6   7 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     2   5 1 #Up
            6     3   6 1
            7     4   7 1
            8     4   8 1 #Down
            9     6   9 1 #Down
            10    7  10 1 #Up
            11   12  13 1
            12   12  14 1
            13   12  15 1
            14   13  16 1
            15   14  17 1
            16   14  18 1
            17   14  19 1 #Up
            18   15  20 1
            19   15  21 1
            20   16  22 1
            21   17  23 1
            22   17  24 1
            23   18  25 1
            24   20  26 1
            25   20  27 1 #Up
            26   22  28 1
            27   22  29 1 #Up
            28   23  30 1
            29   26  31 1
            30   28  32 1
            31   30  33 1 #Up
            32   32  34 2
            33   32  35 1
            34   34  36 1
            35   35  37 1
            36   36  38 2
            37   20  22 1
            38   21  24 1
            39   25  30 1
            40   28  31 1
            41   36  37 1
            42    8  11 1
            43    1  33 1 #Up
///
ENTRY       C08877                      Compound
NAME        Rhodexin A;
            Sarmentogenin 3-O-alpha-L-rhamnoside
FORMULA     C29H44O9
MASS        536.2985
REMARK
DBLINKS     CAS: 545-49-3
            PubChem: 11070
            ChEBI: 27481
            KNApSAcK: C00003634
            3DMET: B02485
            NIKKAJI: J14.231J
ATOM        38
            1   C1y C     2.3695  -14.5359
            2   C1y C     2.3704  -15.3473
            3   O2x O     1.6653  -14.1280
            4   C1y C     1.6652  -15.7538
            5   O1a O     3.0716  -15.7534
            6   C1y C     0.9631  -14.5363
            7   C1y C     0.9610  -15.3460
            8   O1a O     1.6643  -16.5682
            9   C1a C     0.2589  -14.1284
            10  O1a O     0.2588  -15.7542
            11  C1z C     7.3051  -12.5156
            12  C1y C     6.6051  -12.9156
            13  C1z C     7.3154  -11.7087
            14  C1x C     8.7085  -12.5329
            15  O1a O     7.2982  -13.3260
            16  C1y C     5.9085  -12.5053
            17  C1x C     6.6051  -13.7294
            18  C1y C     8.0154  -11.3087
            19  C1x C     6.6189  -11.2949
            20  C1a C     7.3120  -10.8949
            21  C1x C     8.7189  -11.7260
            22  C1z C     5.1982  -12.9087
            23  C1y C     5.9154  -11.6949
            24  C1x C     5.9016  -14.1329
            25  C2y C     8.0258  -10.4984
            26  C1y C     5.1947  -13.7225
            27  C1x C     4.4982  -12.5018
            28  C1a C     5.1913  -12.0949
            29  O1a O     5.2120  -11.2811
            30  C2x C     8.8361  -10.4984
            31  C1x C     7.7809   -9.7329
            32  C1x C     4.4982  -14.1294
            33  C1x C     3.7982  -12.9087
            34  C7x C     9.0878   -9.7329
            35  O7x O     8.4326   -9.2570
            36  C1y C     3.7982  -13.7225
            37  O6a O     9.8602   -9.4811
            38  O2a O     3.0878  -14.1294
BOND        43
            1     6   7 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     2   5 1 #Down
            6     3   6 1
            7     4   7 1
            8     4   8 1 #Down
            9     6   9 1 #Down
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   12  17 1
            16   13  18 1
            17   13  19 1
            18   13  20 1 #Up
            19   14  21 1
            20   16  22 1
            21   16  23 1
            22   17  24 1
            23   18  25 1
            24   22  26 1
            25   22  27 1
            26   22  28 1 #Up
            27   23  29 1 #Down
            28   25  30 2
            29   25  31 1
            30   26  32 1
            31   27  33 1
            32   30  34 1
            33   31  35 1
            34   32  36 1
            35   34  37 2
            36   36  38 1 #Up
            37   18  21 1
            38   19  23 1
            39   24  26 1
            40   33  36 1
            41   34  35 1
            42    7  10 1 #Up
            43    1  38 1 #Up
///
ENTRY       C08878                      Compound
NAME        Sarmentoloside;
            Sarmentologenin 3-O-(6-deoxy-alpha-L-taloside)
FORMULA     C29H44O11
MASS        568.2884
REMARK
DBLINKS     CAS: 6847-59-2
            PubChem: 11071
            KNApSAcK: C00003635
            3DMET: B02486
            NIKKAJI: J2.767.256F
ATOM        40
            1   C1y C     2.3594  -14.5447
            2   C1y C     2.3575  -15.3591
            3   O2x O     1.6527  -14.1342
            4   C1y C     1.6502  -15.7677
            5   O1a O     3.0642  -15.7695
            6   C1y C     0.9454  -14.5429
            7   C1y C     0.9434  -15.3573
            8   O1a O     1.6495  -16.5868
            9   C1a C     0.2387  -14.1325
            10  O1a O     0.2343  -15.7689
            11  C1z C     5.1980  -12.9159
            12  C1y C     5.9083  -12.5125
            13  C1z C     5.1945  -13.7332
            14  C1x C     4.4945  -12.5091
            15  C1b C     5.1911  -12.0987
            16  C1y C     6.6117  -12.9228
            17  C1y C     5.9152  -11.6953
            18  C1x C     5.9014  -14.1435
            19  C1x C     4.4945  -14.1401
            20  O1a O     5.1876  -14.5470
            21  C1x C     3.7876  -12.9159
            22  O1a O     4.4807  -11.6918
            23  C1z C     7.3152  -12.5194
            24  C1x C     6.6117  -13.7401
            25  C1x C     6.6255  -11.2953
            26  O1a O     5.2083  -11.2815
            27  C1y C     3.7876  -13.7332
            28  C1z C     7.3255  -11.7091
            29  C1x C     8.7221  -12.5366
            30  O1a O     7.3083  -13.3332
            31  O2a O     3.0773  -14.1401
            32  C1y C     8.0324  -11.3125
            33  C1a C     7.3186  -10.8918
            34  C1x C     8.7324  -11.7263
            35  C2y C     8.0428  -10.4953
            36  C1x C     7.7911   -9.7228
            37  C2x C     8.8531  -10.4953
            38  O7x O     8.4462   -9.2435
            39  C7x C     9.1083   -9.7228
            40  O6a O     9.8842   -9.4711
BOND        45
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     6   9 1 #Down
            9     7  10 1 #Down
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   12  17 1
            16   13  18 1
            17   13  19 1
            18   13  20 1 #Up
            19   14  21 1
            20   15  22 1
            21   16  23 1
            22   16  24 1
            23   17  25 1
            24   17  26 1 #Down
            25   19  27 1
            26   23  28 1
            27   23  29 1
            28   23  30 1 #Up
            29   27  31 1 #Up
            30   28  32 1
            31   28  33 1 #Up
            32   29  34 1
            33   32  35 1
            34   35  36 1
            35   35  37 2
            36   36  38 1
            37   37  39 1
            38   39  40 2
            39   18  24 1
            40   21  27 1
            41   25  28 1
            42   32  34 1
            43   38  39 1
            44    1  31 1 #Up
            45    6   7 1
///
ENTRY       C08879                      Compound
NAME        Scillaren A;
            Scillarenin 3-O-glucosylrhamnoside
FORMULA     C36H52O13
MASS        692.3408
REMARK
DBLINKS     CAS: 124-99-2
            PubChem: 11072
            ChEBI: 27831
            KNApSAcK: C00003636
            3DMET: B02487
            NIKKAJI: J13.819C
ATOM        49
            1   C1y C    12.7755  -17.1615
            2   O2x O    12.0683  -16.7551
            3   C1y C    12.7795  -17.9822
            4   C1y C    11.3617  -17.1659
            5   C1y C    12.0729  -18.3930
            6   C1y C    11.3623  -17.9832
            7   C1b C    10.6528  -16.7595
            8   O1a O    12.0735  -19.2068
            9   O1a O    10.6540  -18.3940
            10  C1y C    15.6061  -15.5165
            11  C1y C    15.6129  -16.3308
            12  O2x O    14.8950  -15.1136
            13  C1y C    14.9117  -16.7441
            14  O1a O    16.3239  -16.7337
            15  C1y C    14.1938  -15.5269
            16  C1y C    14.2006  -16.3413
            17  O1a O    14.9185  -17.5585
            18  C1a C    13.4809  -15.1270
            19  O2a O    13.4977  -16.7575
            20  C1z C    20.5595  -13.4856
            21  C1y C    19.8526  -13.8890
            22  C1z C    20.5664  -12.6752
            23  C1x C    21.9664  -13.5028
            24  O1a O    20.5491  -14.2994
            25  C1y C    19.1526  -13.4752
            26  C1x C    19.8526  -14.7063
            27  C1y C    21.2802  -12.2752
            28  C1x C    19.8664  -12.2614
            29  C1a C    20.5629  -11.8580
            30  C1x C    21.9767  -12.6925
            31  C1z C    18.4457  -13.8821
            32  C1x C    19.1595  -12.6614
            33  C1x C    19.1457  -15.1097
            34  C8y C    21.2871  -11.4580
            35  C2y C    18.4422  -14.6994
            36  C1x C    17.7353  -13.4752
            37  C1a C    18.4388  -13.0649
            38  C8x C    21.9905  -11.0442
            39  C8x C    20.5733  -11.0511
            40  C2x C    17.7353  -15.1063
            41  C1x C    17.0284  -13.8821
            42  C8x C    21.9871  -10.2269
            43  O7x O    20.5698  -10.2338
            44  C1y C    17.0284  -14.6994
            45  C8y C    21.2767   -9.8235
            46  O2a O    16.3216  -15.1063
            47  O6a O    21.2733   -9.0152
            48  O1a O    13.4956  -18.3918
            49  O1a O     9.9396  -17.1742
BOND        55
            1    11  14 1 #Down
            2    12  15 1
            3    13  16 1
            4    13  17 1 #Down
            5    15  18 1 #Down
            6    16  19 1 #Up
            7    15  16 1
            8     1   2 1
            9     1   3 1
            10    2   4 1
            11    3   5 1
            12    4   6 1
            13    4   7 1 #Up
            14    5   8 1 #Up
            15    6   9 1 #Down
            16    5   6 1
            17   20  21 1
            18   20  22 1
            19   20  23 1
            20   20  24 1 #Up
            21   21  25 1
            22   21  26 1
            23   22  27 1
            24   22  28 1
            25   22  29 1 #Up
            26   23  30 1
            27   25  31 1
            28   25  32 1
            29   26  33 1
            30   27  34 1
            31   31  35 1
            32   31  36 1
            33   31  37 1 #Up
            34   34  38 1
            35   34  39 2
            36   35  40 2
            37   36  41 1
            38   38  42 2
            39   39  43 1
            40   40  44 1
            41   42  45 1
            42   44  46 1 #Up
            43   45  47 2
            44   27  30 1
            45   28  32 1
            46   33  35 1
            47   41  44 1
            48   43  45 1
            49   10  46 1 #Up
            50    1  19 1 #Up
            51   10  11 1
            52    3  48 1 #Down
            53   10  12 1
            54   11  13 1
            55    7  49 1
///
ENTRY       C08880                      Compound
NAME        Scilliroside;
            Scillirosidin 3-O-beta-D-glucoside
FORMULA     C32H44O12
MASS        620.2833
REMARK
DBLINKS     CAS: 507-60-8
            PubChem: 11073
            ChEBI: 28332
            KNApSAcK: C00003637
            3DMET: B02488
            NIKKAJI: J3.638B
ATOM        44
            1   C1y C    14.1990  -16.3431
            2   O2x O    13.4910  -15.9349
            3   C1y C    14.1928  -17.1635
            4   C1y C    12.7802  -16.3412
            5   C1y C    13.4868  -17.5684
            6   O1a O    14.8991  -17.5745
            7   C1y C    12.7805  -17.1573
            8   C1b C    12.0751  -15.9347
            9   O1a O    13.4842  -18.3828
            10  O1a O    12.0698  -17.5635
            11  C1z C    19.1533  -14.3159
            12  C1z C    18.4430  -14.7194
            13  C1z C    19.1637  -13.5022
            14  C1x C    20.5568  -14.3332
            15  O1a O    19.1464  -15.1297
            16  C1y C    17.7430  -14.3056
            17  C1x C    18.4430  -15.5332
            18  O1a O    18.4361  -13.8987
            19  C1y C    19.8706  -13.1056
            20  C1x C    18.4568  -13.0918
            21  C1a C    19.1568  -12.6849
            22  C1x C    20.5671  -13.5194
            23  C1z C    17.0361  -14.7125
            24  C1x C    17.7499  -13.4918
            25  C1y C    17.7361  -15.9401
            26  C8y C    19.8775  -12.2849
            27  C2y C    17.0326  -15.5297
            28  C1x C    16.3326  -14.3022
            29  C1a C    17.0292  -13.8953
            30  O7a O    17.7326  -16.7573
            31  C8x C    20.5809  -11.8746
            32  C8x C    19.1706  -11.8815
            33  C2x C    16.3326  -15.9366
            34  C1x C    15.6189  -14.7125
            35  C7a C    18.4361  -17.1573
            36  C8x C    20.5775  -11.0573
            37  O7x O    19.1637  -11.0642
            38  C1y C    15.6189  -15.5297
            39  C1a C    18.4395  -17.9746
            40  O6a O    19.1464  -16.7504
            41  C8y C    19.8706  -10.6539
            42  O2a O    14.9154  -15.9366
            43  O6a O    19.8637   -9.8384
            44  O1a O    11.3609  -16.3477
BOND        49
            1     5   7 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     3   5 1
            6     3   6 1 #Down
            7     4   7 1
            8     4   8 1 #Up
            9     5   9 1 #Up
            10    7  10 1 #Down
            11   11  12 1
            12   11  13 1
            13   11  14 1
            14   11  15 1 #Up
            15   12  16 1
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   13  20 1
            20   13  21 1 #Up
            21   14  22 1
            22   16  23 1
            23   16  24 1
            24   17  25 1
            25   19  26 1
            26   23  27 1
            27   23  28 1
            28   23  29 1 #Up
            29   25  30 1 #Up
            30   26  31 1
            31   26  32 2
            32   27  33 2
            33   28  34 1
            34   30  35 1
            35   31  36 2
            36   32  37 1
            37   33  38 1
            38   35  39 1
            39   35  40 2
            40   36  41 1
            41   38  42 1 #Up
            42   41  43 2
            43   19  22 1
            44   20  24 1
            45   25  27 1
            46   34  38 1
            47   37  41 1
            48    1  42 1 #Up
            49    8  44 1
///
ENTRY       C08881                      Compound
NAME        k-Strophanthoside;
            Strophanthidin 3-diglucosylcymarose
FORMULA     C42H64O19
MASS        872.4042
REMARK
DBLINKS     CAS: 33279-57-1
            PubChem: 11074
            KNApSAcK: C00003638
            3DMET: B02489
            NIKKAJI: J17.827F
ATOM        61
            1   C1y C    10.7676  -17.8192
            2   O2x O    10.0649  -17.4005
            3   C1y C    10.7557  -18.6364
            4   C1y C     9.3503  -17.8026
            5   C1y C    10.0446  -19.0350
            6   O1a O    11.4651  -19.0585
            7   C1y C     9.3419  -18.6198
            8   C1b C     8.6547  -17.3736
            9   O1a O    10.0361  -19.8447
            10  O1a O     8.6273  -19.0183
            11  C1y C    13.6203  -16.1889
            12  O2x O    12.9128  -15.7717
            13  C1y C    13.6154  -17.0069
            14  C1y C    12.1989  -16.1769
            15  C1y C    12.9015  -17.4121
            16  O1a O    14.3276  -17.4255
            17  C1y C    12.1926  -16.9995
            18  C1b C    11.4977  -15.7640
            19  O1a O    12.8952  -18.2347
            20  O2a O    11.4847  -17.4014
            21  C1y C    16.4588  -14.5287
            22  C1x C    16.4652  -15.3461
            23  O2x O    15.7442  -14.1253
            24  C1y C    15.7645  -15.7603
            25  C1y C    15.0389  -14.5409
            26  C1y C    15.0499  -15.3570
            27  O2a O    15.7692  -16.5808
            28  C1a C    14.3242  -14.1374
            29  O2a O    14.3369  -15.7721
            30  C1a C    15.0571  -16.9973
            31  C1z C    19.3102  -12.8938
            32  C1y C    20.0171  -12.4869
            33  C1z C    19.3068  -13.7144
            34  C1x C    18.5999  -12.4834
            35  C4a C    19.3034  -12.0731
            36  C1y C    20.7240  -12.9007
            37  C1x C    20.0275  -11.6662
            38  C1x C    20.0137  -14.1248
            39  C1x C    18.5999  -14.1213
            40  O1a O    19.2965  -14.5248
            41  C1x C    17.8896  -12.8938
            42  O4a O    18.5896  -11.6627
            43  C1z C    21.4275  -12.4972
            44  C1x C    20.7240  -13.7179
            45  C1x C    20.7344  -11.2696
            46  C1y C    17.8896  -13.7144
            47  C1z C    21.4344  -11.6800
            48  C1x C    22.8378  -12.5110
            49  O1a O    21.4206  -13.3076
            50  O2a O    17.1792  -14.1213
            51  C1y C    22.1482  -11.2869
            52  C1a C    21.4309  -10.8627
            53  C1x C    22.8482  -11.6972
            54  C2y C    22.1551  -10.4662
            55  C1x C    21.9033   -9.6903
            56  C2x C    22.9723  -10.4662
            57  O7x O    22.5654   -9.2110
            58  C7x C    23.2275   -9.6903
            59  O6a O    24.0034   -9.4386
            60  O1a O    10.7797  -16.1704
            61  O1a O     7.9286  -17.7652
BOND        68
            1    15  19 1 #Up
            2    17  20 1 #Down
            3    15  17 1
            4     5   7 1
            5     1   2 1
            6     1   3 1
            7     2   4 1
            8     3   5 1
            9     3   6 1 #Down
            10    4   7 1
            11    4   8 1 #Up
            12    5   9 1 #Up
            13    7  10 1 #Down
            14   11  12 1
            15   11  13 1
            16   12  14 1
            17   13  15 1
            18   13  16 1 #Down
            19   21  22 1
            20   21  23 1
            21   22  24 1
            22   23  25 1
            23   24  26 1
            24   24  27 1 #Down
            25   25  28 1 #Up
            26   26  29 1 #Down
            27   25  26 1
            28   14  17 1
            29   11  29 1 #Up
            30    1  20 1 #Up
            31   31  32 1
            32   31  33 1
            33   31  34 1
            34   31  35 1 #Up
            35   32  36 1
            36   32  37 1
            37   33  38 1
            38   33  39 1
            39   33  40 1 #Up
            40   34  41 1
            41   35  42 2
            42   36  43 1
            43   36  44 1
            44   37  45 1
            45   39  46 1
            46   43  47 1
            47   43  48 1
            48   43  49 1 #Up
            49   46  50 1 #Up
            50   47  51 1
            51   47  52 1 #Up
            52   48  53 1
            53   51  54 1
            54   54  55 1
            55   54  56 2
            56   55  57 1
            57   56  58 1
            58   58  59 2
            59   38  44 1
            60   41  46 1
            61   45  47 1
            62   51  53 1
            63   57  58 1
            64   21  50 1 #Up
            65   14  18 1 #Up
            66   18  60 1
            67   27  30 1
            68    8  61 1
///
ENTRY       C08882                      Compound
NAME        Thevetin A;
            Cannogenin 3-O-gentiobiosylthevetoside
FORMULA     C42H64O19
MASS        872.4042
REMARK
DBLINKS     CAS: 37933-66-7
            PubChem: 11075
            ChEBI: 28841
            KNApSAcK: C00003639
            3DMET: B02490
            NIKKAJI: J17.845D
ATOM        61
            1   C1y C    -0.8011  -14.9387
            2   O2x O    -1.5090  -14.5201
            3   C1y C    -0.8145  -15.7720
            4   C1y C    -2.2402  -14.9209
            5   C1y C    -1.5320  -16.1765
            6   O1a O    -0.1033  -16.1905
            7   C1y C    -2.2466  -15.7509
            8   C1b C    -2.9479  -14.4957
            9   O1a O    -1.5452  -16.9980
            10  O1a O    -2.9675  -16.1554
            11  O1a O    -3.6653  -14.9001
            12  C1y C     2.7522  -14.5479
            13  O2x O     2.0464  -14.1409
            14  C1y C     2.7523  -15.3671
            15  C1y C     1.3392  -14.5458
            16  C1y C     2.0403  -15.7749
            17  O1a O     3.4597  -15.7813
            18  C1b C     0.6288  -14.1375
            19  C1y C     1.3359  -15.3590
            20  O1a O     2.0387  -16.5912
            21  O2a O    -0.0837  -14.5335
            22  O1a O     0.6274  -15.7729
            23  C1y C     5.5709  -12.9041
            24  C1y C     5.5781  -13.7191
            25  O2x O     4.8644  -12.5047
            26  C1y C     4.8740  -14.1358
            27  O1a O     6.2904  -14.1261
            28  C1y C     4.1627  -12.9129
            29  C1y C     4.1634  -13.7321
            30  O2a O     4.8812  -14.9507
            31  C1a C     3.4469  -12.5160
            32  O2a O     3.4629  -14.1428
            33  C1a C     4.1684  -15.3644
            34  C1z C     8.4020  -11.2744
            35  C1y C     9.1116  -10.8750
            36  C1y C     8.4020  -12.0874
            37  C1x C     7.6993  -10.8681
            38  C4a C     8.3986  -10.4578
            39  C1y C     9.8185  -11.2812
            40  C1x C     9.1151  -10.0585
            41  C1x C     9.1013  -12.5012
            42  C1x C     7.6993  -12.5012
            43  C1x C     6.9897  -11.2744
            44  O4a O     7.6856  -10.0551
            45  C1z C    10.5179  -10.8819
            46  C1x C     9.8185  -12.0943
            47  C1x C     9.8323   -9.6516
            48  C1y C     6.9897  -12.0874
            49  C1z C    10.5282  -10.0689
            50  C1x C    11.9233  -10.8957
            51  O1a O    10.5110  -11.6950
            52  O2a O     6.2870  -12.5012
            53  C1y C    11.2413   -9.6689
            54  C1a C    10.5248   -9.2524
            55  C1x C    11.9336  -10.0861
            56  C2y C    11.2482   -8.8524
            57  C1x C    10.9964   -8.0806
            58  C2x C    12.0543   -8.8524
            59  O7x O    11.6474   -7.6089
            60  C7x C    12.3095   -8.0806
            61  O6a O    13.0881   -7.8220
BOND        68
            1     4   7 1
            2     4   8 1 #Up
            3     5   9 1 #Up
            4     7  10 1 #Down
            5     8  11 1
            6     5   7 1
            7     1   2 1
            8     1   3 1
            9     2   4 1
            10    3   5 1
            11    3   6 1 #Down
            12   29  32 1 #Up
            13   30  33 1
            14   28  29 1
            15   16  19 1
            16   12  13 1
            17   12  14 1
            18   13  15 1
            19   14  16 1
            20   14  17 1 #Down
            21   15  18 1 #Up
            22   15  19 1
            23   16  20 1 #Up
            24   18  21 1
            25   19  22 1 #Down
            26   23  24 1
            27   23  25 1
            28   24  26 1
            29   24  27 1 #Up
            30   25  28 1
            31   26  29 1
            32   26  30 1 #Down
            33   34  35 1
            34   34  36 1
            35   34  37 1
            36   34  38 1 #Up
            37   35  39 1
            38   35  40 1
            39   36  41 1
            40   36  42 1
            41   37  43 1
            42   38  44 2
            43   39  45 1
            44   39  46 1
            45   40  47 1
            46   42  48 1
            47   45  49 1
            48   45  50 1
            49   45  51 1 #Up
            50   48  52 1 #Up
            51   49  53 1
            52   49  54 1 #Up
            53   50  55 1
            54   53  56 1
            55   56  57 1
            56   56  58 2
            57   57  59 1
            58   58  60 1
            59   60  61 2
            60   41  46 1
            61   43  48 1
            62   47  49 1
            63   53  55 1
            64   59  60 1
            65   28  31 1 #Down
            66   23  52 1 #Up
            67   12  32 1 #Up
            68    1  21 1 #Up
///
ENTRY       C08883                      Compound
NAME        Uscharidin
FORMULA     C29H38O9
MASS        530.2516
REMARK
DBLINKS     CAS: 24321-47-9
            PubChem: 11076
            LipidBank: SST0315
            KNApSAcK: C00003640
            3DMET: B02491
            NIKKAJI: J31.873F
ATOM        38
            1   C1z C     5.1764  -13.1034
            2   C1y C     5.8867  -12.7034
            3   C1y C     5.1661  -13.9172
            4   C1x C     4.4764  -12.6897
            5   C4a C     5.1695  -12.2828
            6   C1y C     6.5868  -13.1241
            7   C1x C     5.9005  -11.8931
            8   C1x C     4.4626  -14.3172
            9   C1x C     5.8626  -14.3345
            10  C1y C     3.7695  -13.0897
            11  O4a O     4.4592  -11.8759
            12  C1z C     7.2936  -12.7276
            13  C1x C     6.5764  -13.9379
            14  C1x C     6.6143  -11.5000
            15  C1y C     3.7592  -13.9034
            16  O2x O     3.0592  -12.6759
            17  C1z C     7.3109  -11.9207
            18  C1x C     8.6971  -12.7552
            19  O1a O     7.2902  -13.5414
            20  O2x O     3.0523  -14.3103
            21  C1z C     2.3523  -13.0828
            22  C1y C     8.0178  -11.5276
            23  C1a C     7.3040  -11.1000
            24  C1x C     8.7143  -11.9448
            25  C1y C     2.3488  -13.9000
            26  C5x C     1.6488  -12.6759
            27  O1a O     2.3454  -12.2655
            28  C2y C     8.0316  -10.7138
            29  O2x O     1.6488  -14.3069
            30  C1x C     0.9350  -13.0828
            31  O5x O     1.6488  -11.8586
            32  C2x C     8.8454  -10.7103
            33  C1x C     7.7833   -9.9414
            34  C1y C     0.9350  -13.9000
            35  C7x C     9.1005   -9.9379
            36  O7x O     8.4385   -9.4621
            37  C1a C     0.2316  -14.3069
            38  O6a O     9.8764   -9.6862
BOND        44
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   10  16 1
            16   12  17 1
            17   12  18 1
            18   12  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1
            24   20  25 1
            25   21  26 1
            26   21  27 1 #Up
            27   22  28 1
            28   25  29 1
            29   26  30 1
            30   26  31 2
            31   28  32 2
            32   28  33 1
            33   29  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1 #Down
            37   35  38 2
            38    9  13 1
            39   10  15 1
            40   14  17 1
            41   21  25 1
            42   22  24 1
            43   30  34 1
            44   35  36 1
///
ENTRY       C08884                      Compound
NAME        Vernadigin;
            Strophadogenin 3-O-beta-D-diginoside
FORMULA     C30H44O10
MASS        564.2934
REMARK
DBLINKS     CAS: 30285-47-3
            PubChem: 11077
            KNApSAcK: C00003641
            3DMET: B02492
            NIKKAJI: J2.767.275B
ATOM        40
            1   C1y C     2.6208  -14.5583
            2   C1x C     2.6339  -15.3755
            3   O2x O     1.9041  -14.1654
            4   C1y C     1.9368  -15.7956
            5   C1y C     1.2071  -14.5854
            6   C1y C     1.2218  -15.3997
            7   O2a O     1.9499  -16.6128
            8   C1a C     0.4920  -14.1895
            9   O1a O     0.5213  -15.8258
            10  C1a C     1.2450  -17.0326
            11  C1z C     5.5428  -13.1254
            12  C1y C     6.2566  -12.7220
            13  C1z C     5.5393  -13.9427
            14  C1x C     4.8393  -12.7185
            15  C4a C     5.5359  -12.3082
            16  C1y C     6.9566  -13.1323
            17  C1x C     6.2600  -11.9047
            18  C1x C     4.8393  -14.3496
            19  C1x C     6.2462  -14.3530
            20  O1a O     5.5324  -14.7530
            21  C1x C     4.1324  -13.1254
            22  O4a O     4.9566  -11.7254
            23  C1z C     7.6600  -12.7289
            24  C1x C     6.9566  -13.9496
            25  C1x C     6.9704  -11.5047
            26  C1y C     4.1324  -13.9427
            27  C1z C     7.6704  -11.9185
            28  C1x C     9.0669  -12.7461
            29  O1a O     7.6531  -13.5427
            30  O2a O     3.4221  -14.3496
            31  C1y C     8.3773  -11.5185
            32  C1a C     7.6635  -11.1013
            33  C1y C     9.0773  -11.9358
            34  C2y C     8.3876  -10.7047
            35  O1a O     9.7911  -11.5358
            36  C1x C     8.1359   -9.9289
            37  C2x C     9.1980  -10.7047
            38  O7x O     8.7911   -9.4530
            39  C7x C     9.4531   -9.9289
            40  O6a O    10.2290   -9.6772
BOND        45
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Up
            7     5   8 1 #Up
            8     6   9 1 #Up
            9     7  10 1
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   11  15 1 #Up
            14   12  16 1
            15   12  17 1
            16   13  18 1
            17   13  19 1
            18   13  20 1 #Up
            19   14  21 1
            20   15  22 2
            21   16  23 1
            22   16  24 1
            23   17  25 1
            24   18  26 1
            25   23  27 1
            26   23  28 1
            27   23  29 1 #Up
            28   26  30 1 #Up
            29   27  31 1
            30   27  32 1 #Up
            31   28  33 1
            32   31  34 1
            33   33  35 1 #Up
            34   34  36 1
            35   34  37 2
            36   36  38 1
            37   37  39 1
            38   39  40 2
            39   19  24 1
            40   21  26 1
            41   25  27 1
            42   31  33 1
            43   38  39 1
            44    5   6 1
            45    1  30 1 #Up
///
ENTRY       C08885                      Compound
NAME        Agavoside A
FORMULA     C33H52O9
MASS        592.3611
REMARK
DBLINKS     CAS: 56857-65-9
            PubChem: 11078
            ChEBI: 2513
            KNApSAcK: C00003562
            3DMET: B02493
            NIKKAJI: J87.106K
ATOM        42
            1   C1y C     1.4875  -14.2833
            2   O2x O     0.7877  -13.8887
            3   C1y C     1.4933  -15.0883
            4   C1y C     0.0936  -14.2989
            5   C1y C     0.8039  -15.4973
            6   O1a O     2.1948  -15.4800
            7   C1y C     0.1024  -15.1055
            8   C1b C    -0.6062  -13.9042
            9   O1a O     0.8097  -16.3022
            10  O1a O    -0.5917  -15.5159
            11  C1y C     7.1717  -11.2828
            12  C1z C     6.4751  -11.6759
            13  C1y C     7.8682  -11.6966
            14  C1y C     7.1751  -10.4793
            15  C1y C     6.4648  -12.4759
            16  C5x C     5.7820  -11.2690
            17  C1a C     6.4682  -10.8724
            18  O2x O     8.5579  -11.2897
            19  C1x C     7.8510  -12.4931
            20  C1z C     8.5613  -10.4828
            21  C1a C     6.6061   -9.9138
            22  C1y C     5.7682  -12.8759
            23  C1x C     5.0820  -11.6655
            24  O5x O     5.7751  -10.4621
            25  C1x C     9.2544  -10.8862
            26  O2x O     8.5613   -9.6793
            27  C1y C     5.0751  -12.4690
            28  C1x C     5.7682  -13.6793
            29  C1x C     9.9510  -10.4828
            30  C1x C     9.2579   -9.2759
            31  C1z C     4.3786  -12.8690
            32  C1x C     5.0682  -14.0759
            33  C1y C     9.9544   -9.6793
            34  C1y C     4.3751  -13.6724
            35  C1x C     3.6855  -12.4655
            36  C1a C     4.3717  -12.0621
            37  C1a C    10.6510   -9.2759
            38  C1x C     3.6855  -14.0724
            39  C1x C     2.9855  -12.8690
            40  C1y C     2.9855  -13.6724
            41  O2a O     2.2889  -14.0724
            42  O1a O    -0.6145  -13.0792
BOND        48
            1     3   6 1 #Down
            2     4   7 1
            3     4   8 1 #Up
            4     5   9 1 #Up
            5     7  10 1 #Up
            6     5   7 1
            7     1   2 1
            8     1   3 1
            9     2   4 1
            10   11  12 1
            11   11  13 1
            12   11  14 1
            13   12  15 1
            14   12  16 1
            15   12  17 1 #Up
            16   13  18 1
            17   13  19 1
            18   14  20 1
            19   14  21 1 #Down
            20   15  22 1
            21   16  23 1
            22   16  24 2
            23   20  25 1
            24   20  26 1 #Down
            25   22  27 1
            26   22  28 1
            27   25  29 1
            28   26  30 1
            29   27  31 1
            30   28  32 1
            31   29  33 1
            32   31  34 1
            33   31  35 1
            34   31  36 1 #Up
            35   33  37 1 #Down
            36   34  38 1
            37   35  39 1
            38   38  40 1
            39   40  41 1 #Up
            40   15  19 1
            41   18  20 1
            42   23  27 1
            43   30  33 1
            44   32  34 1
            45   39  40 1
            46    1  41 1 #Up
            47    3   5 1
            48    8  42 1
///
ENTRY       C08886                      Compound
NAME        Asparagoside A;
            (25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside
FORMULA     C33H54O8
MASS        578.3819
REMARK
REACTION    R04359
ENZYME      2.4.1.193
DBLINKS     CAS: 14835-43-9
            PubChem: 11079
            KNApSAcK: C00003563
            3DMET: B02494
            NIKKAJI: J13.959I
ATOM        41
            1   C1y C    12.8291  -16.1000
            2   O2x O    12.1345  -15.6963
            3   C1y C    12.8245  -16.9050
            4   C1y C    11.4352  -16.0975
            5   C1y C    12.1298  -17.3049
            6   O1a O    13.5208  -17.3057
            7   C1y C    11.4335  -16.9041
            8   C1b C    10.7405  -15.6936
            9   O1a O    12.1252  -18.1099
            10  O1a O    10.7341  -17.3054
            11  O1a O    10.7363  -14.8835
            12  C1y C    18.4300  -12.9036
            13  C1z C    17.7334  -13.2967
            14  C1y C    19.1265  -13.3174
            15  C1y C    18.4334  -12.1001
            16  C1y C    17.7231  -14.0967
            17  C1x C    17.0403  -12.8898
            18  C1a C    17.7265  -12.4932
            19  O2x O    19.8162  -12.9105
            20  C1x C    19.1093  -14.1139
            21  C1z C    19.8196  -12.1036
            22  C1a C    17.8644  -11.5346
            23  C1y C    17.0265  -14.4967
            24  C1x C    16.3403  -13.2863
            25  C1x C    20.5127  -12.5070
            26  O2x O    19.8196  -11.3001
            27  C1y C    16.3334  -14.0898
            28  C1x C    17.0265  -15.3001
            29  C1x C    21.2093  -12.1036
            30  C1x C    20.5162  -10.8967
            31  C1z C    15.6369  -14.4898
            32  C1x C    16.3265  -15.6967
            33  C1y C    21.2127  -11.3001
            34  C1y C    15.6334  -15.2932
            35  C1x C    14.9438  -14.0863
            36  C1a C    15.6300  -13.6829
            37  C1a C    21.9093  -10.8967
            38  C1x C    14.9438  -15.6932
            39  C1x C    14.2438  -14.4898
            40  C1y C    14.2438  -15.2932
            41  O2a O    13.5472  -15.6932
BOND        47
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1 #Up
            9     7  10 1 #Down
            10    8  11 1
            11    5   7 1
            12   12  13 1
            13   12  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   13  18 1 #Up
            18   14  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 1 #Down
            22   16  23 1
            23   17  24 1
            24   21  25 1
            25   21  26 1 #Down
            26   23  27 1
            27   23  28 1
            28   25  29 1
            29   26  30 1
            30   27  31 1
            31   28  32 1
            32   29  33 1
            33   31  34 1
            34   31  35 1
            35   31  36 1 #Up
            36   33  37 1 #Up
            37   34  38 1
            38   35  39 1
            39   38  40 1
            40   40  41 1 #Up
            41   16  20 1
            42   19  21 1
            43   24  27 1
            44   30  33 1
            45   32  34 1
            46   39  40 1
            47    1  41 1 #Up
///
ENTRY       C08887                      Compound
NAME        Avenacoside A
FORMULA     C51H82O23
MASS        1062.5247
REMARK
DBLINKS     CAS: 24915-65-9
            PubChem: 11080
            KNApSAcK: C00003564
            3DMET: B02495
            NIKKAJI: J783.389J
ATOM        74
            1   C1y C    14.7125  -18.4917
            2   O2x O    14.7076  -19.3008
            3   C1y C    15.4125  -18.0938
            4   C1y C    15.4056  -19.7087
            5   C1y C    16.1088  -18.4987
            6   O1a O    15.4243  -17.2895
            7   C1y C    16.1045  -19.3156
            8   C1b C    15.3992  -20.5139
            9   O1a O    16.8153  -18.1051
            10  O1a O    16.8037  -19.7187
            11  C1y C    10.4958  -18.4334
            12  C1y C    10.4750  -19.2407
            13  O2x O     9.8105  -18.0040
            14  C1y C     9.7658  -19.6291
            15  O1a O    11.1751  -19.6739
            16  C1y C     9.1023  -18.3958
            17  C1y C     9.0804  -19.2084
            18  O1a O     9.7480  -20.4348
            19  C1a C     8.4138  -17.9768
            20  O1a O     8.3755  -19.5905
            21  C1y C    13.3292  -16.8584
            22  C1y C    13.3092  -17.6670
            23  O2x O    12.6392  -16.4435
            24  C1y C    12.6122  -18.0525
            25  O2a O    14.0039  -18.0808
            26  C1y C    11.9279  -16.8324
            27  C1y C    11.9192  -17.6357
            28  O1a O    12.5984  -18.8658
            29  C1b C    11.2361  -16.4124
            30  O2a O    11.2136  -18.0289
            31  O1a O    11.2508  -15.6126
            32  C1z C    20.3355  -12.8517
            33  C1y C    18.9316  -12.8517
            34  O2x O    20.3355  -13.6603
            35  O2x O    20.3355  -12.0465
            36  C1x C    21.7283  -12.8517
            37  C1y C    18.9316  -13.6603
            38  C1a C    18.3723  -12.2814
            39  C1y C    19.6332  -14.0629
            40  C1z C    21.0302  -11.6399
            41  C1x C    21.7283  -12.0465
            42  C1z C    18.2404  -14.0450
            43  C1x C    19.6160  -14.8647
            44  C1b C    21.4293  -10.9382
            45  C1a C    20.6241  -10.9382
            46  C1y C    18.2335  -14.8468
            47  C1x C    17.5457  -13.6425
            48  C1a C    18.2370  -13.2399
            49  O2a O    22.1385  -10.5246
            50  C1y C    17.5311  -15.2494
            51  C1x C    16.8434  -14.0270
            52  C1y C    22.1385   -9.7091
            53  C1y C    16.8331  -14.8364
            54  C1x C    17.5311  -16.0511
            55  O2x O    22.8366   -9.3065
            56  C1y C    21.4362   -9.3065
            57  C1z C    16.1384  -15.2425
            58  C2x C    16.8331  -16.4502
            59  C1y C    22.8366   -8.4981
            60  C1y C    21.4362   -8.5071
            61  O1a O    20.7380   -9.7091
            62  C2y C    16.1307  -16.0476
            63  C1x C    15.4505  -14.8364
            64  C1a C    16.1273  -14.4373
            65  C1y C    22.1385   -8.1062
            66  C1b C    23.5389   -8.0922
            67  O1a O    20.7380   -8.1062
            68  C1x C    15.4505  -16.4468
            69  C1x C    14.7379  -15.2425
            70  O1a O    22.1275   -7.3030
            71  O1a O    24.2516   -8.5071
            72  C1y C    14.7379  -16.0476
            73  O2a O    14.0467  -16.4502
            74  O1a O    14.6815  -20.9207
BOND        83
            1     3   6 1 #Down
            2     4   7 1
            3     4   8 1 #Up
            4     5   9 1 #Up
            5     7  10 1 #Down
            6    21  22 1
            7    21  23 1
            8    22  24 1
            9    22  25 1 #Down
            10   23  26 1
            11   24  27 1
            12   24  28 1 #Up
            13   26  29 1 #Up
            14   27  30 1 #Down
            15   29  31 1
            16   26  27 1
            17   11  12 1
            18   11  13 1
            19   12  14 1
            20   12  15 1 #Down
            21   13  16 1
            22   14  17 1
            23   14  18 1 #Down
            24   16  19 1 #Down
            25   17  20 1 #Up
            26   16  17 1
            27    5   7 1
            28    1   2 1
            29    1   3 1
            30    2   4 1
            31   32  33 1
            32   32  34 1
            33   32  35 1 #Down
            34   32  36 1 #Up
            35   33  37 1
            36   33  38 1 #Down
            37   34  39 1
            38   35  40 1
            39   36  41 1
            40   37  42 1
            41   39  43 1
            42   40  44 1 #Down
            43   40  45 1 #Up
            44   42  46 1
            45   42  47 1
            46   42  48 1 #Up
            47   44  49 1
            48   46  50 1
            49   47  51 1
            50   52  49 1 #Up
            51   50  53 1
            52   50  54 1
            53   52  55 1
            54   52  56 1
            55   53  57 1
            56   54  58 1
            57   55  59 1
            58   56  60 1
            59   56  61 1 #Down
            60   57  62 1
            61   57  63 1
            62   57  64 1 #Up
            63   59  65 1
            64   59  66 1 #Up
            65   60  67 1 #Up
            66   62  68 1
            67   63  69 1
            68   65  70 1 #Down
            69   66  71 1
            70   68  72 1
            71   72  73 1 #Up
            72   37  39 1
            73   40  41 1
            74   43  46 1
            75   51  53 1
            76   58  62 2
            77   60  65 1
            78   69  72 1
            79   21  73 1 #Up
            80   11  30 1 #Up
            81    1  25 1 #Up
            82    3   5 1
            83    8  74 1
///
ENTRY       C08888                      Compound
NAME        Avenacoside B
FORMULA     C57H92O28
MASS        1224.5775
REMARK
DBLINKS     CAS: 35920-91-3
            PubChem: 11081
            KNApSAcK: C00003565
            3DMET: B02496
            NIKKAJI: J783.390C
ATOM        85
            1   C1y C    22.1541  -10.2250
            2   O2x O    22.8522   -9.8244
            3   C1y C    21.4566   -9.8189
            4   C1y C    22.8567   -9.0205
            5   C1y C    21.4633   -9.0123
            6   O1a O    20.7632  -10.2222
            7   C1y C    22.1589   -8.6109
            8   C1b C    23.5545   -8.6163
            9   O1a O    20.7704   -8.6134
            10  O1a O    22.1664   -7.8086
            11  C1y C    14.6625  -18.8167
            12  C1y C    15.3611  -18.4075
            13  O2x O    14.6620  -19.6164
            14  C1y C    16.0593  -18.8154
            15  O1a O    15.3640  -17.5973
            16  C1y C    15.3632  -20.0183
            17  O2a O    16.7580  -18.4063
            18  C1y C    16.0554  -19.6173
            19  C1b C    15.3585  -20.8255
            20  C1y C    17.4726  -18.8209
            21  O1a O    16.7546  -20.0163
            22  O2x O    17.4992  -19.6299
            23  C1y C    18.1589  -18.3920
            24  C1y C    18.2126  -19.9966
            25  C1y C    18.8706  -18.7744
            26  O1a O    18.1277  -17.5689
            27  C1y C    18.8947  -19.5719
            28  C1b C    18.2410  -20.8085
            29  O1a O    19.5486  -18.3390
            30  O1a O    19.6052  -19.9548
            31  C1y C    10.4500  -18.7833
            32  C1y C    10.4612  -19.5944
            33  O2x O     9.7406  -18.3924
            34  C1y C     9.7659  -20.0041
            35  O1a O    11.1829  -19.9947
            36  C1y C     9.0462  -18.8145
            37  C1y C     9.0617  -19.6190
            38  O1a O     9.7790  -20.8181
            39  C1a C     8.3463  -18.4178
            40  O1a O     8.3662  -20.0288
            41  C1y C    13.2727  -17.1935
            42  C1y C    13.2619  -17.9999
            43  O2x O    12.5722  -16.7812
            44  C1y C    12.5580  -18.3886
            45  O2a O    13.9582  -18.4081
            46  C1y C    11.8742  -17.1711
            47  C1y C    11.8675  -17.9840
            48  O1a O    12.5502  -19.1967
            49  C1b C    11.1830  -16.7569
            50  O2a O    11.1656  -18.3762
            51  O1a O    11.1869  -15.9554
            52  C1y C    18.9601  -14.1865
            53  C1z C    18.2608  -14.5763
            54  C1y C    19.6554  -14.5908
            55  C1y C    18.9601  -13.3737
            56  C1y C    18.2531  -15.3815
            57  C1x C    17.5606  -14.1762
            58  C1a C    18.2531  -13.7677
            59  O2x O    20.3403  -14.1865
            60  C1x C    19.6375  -15.3960
            61  C1z C    20.3514  -13.3814
            62  C1a C    18.3914  -12.8098
            63  C1y C    17.5461  -15.7823
            64  C1x C    16.8612  -14.5617
            65  O2x O    20.3514  -12.5762
            66  C1x C    21.7502  -13.3814
            67  C1y C    16.8543  -15.3669
            68  C1x C    17.5461  -16.5841
            69  C1z C    21.0509  -12.1760
            70  C1x C    21.7502  -12.5762
            71  C1z C    16.1549  -15.7678
            72  C2x C    16.8467  -16.9807
            73  C1b C    21.4517  -11.4655
            74  C1a C    20.6431  -11.4655
            75  C2y C    16.1549  -16.5764
            76  C1x C    15.4630  -15.3669
            77  C1a C    16.1514  -14.9626
            78  C1x C    15.4630  -16.9807
            79  C1x C    14.7636  -15.7678
            80  C1y C    14.7636  -16.5764
            81  O2a O    14.0677  -16.9807
            82  O1a O    14.6458  -21.2338
            83  O1a O    17.5412  -21.2455
            84  O2a O    22.1583  -11.0458
            85  O1a O    24.2643   -9.0296
BOND        95
            1    16  19 1 #Up
            2    20  17 1 #Up
            3    18  21 1 #Down
            4    41  42 1
            5    41  43 1
            6    42  44 1
            7    42  45 1 #Down
            8    43  46 1
            9    44  47 1
            10   44  48 1 #Up
            11   46  49 1 #Up
            12   47  50 1 #Down
            13   49  51 1
            14   46  47 1
            15   20  22 1
            16   20  23 1
            17   22  24 1
            18   23  25 1
            19   23  26 1 #Down
            20   24  27 1
            21   24  28 1 #Up
            22   25  29 1 #Up
            23   27  30 1 #Down
            24   16  18 1
            25   25  27 1
            26    7  10 1 #Down
            27    5   7 1
            28    1   2 1
            29    1   3 1
            30    2   4 1
            31    3   5 1
            32    3   6 1 #Down
            33    4   7 1
            34    4   8 1 #Up
            35   31  32 1
            36   31  33 1
            37   32  34 1
            38   32  35 1 #Down
            39   33  36 1
            40   34  37 1
            41   34  38 1 #Down
            42   36  39 1 #Down
            43   37  40 1 #Up
            44   36  37 1
            45    5   9 1 #Up
            46   11  12 1
            47   11  13 1
            48   12  14 1
            49   52  53 1
            50   52  54 1
            51   52  55 1
            52   53  56 1
            53   53  57 1
            54   53  58 1 #Up
            55   54  59 1
            56   54  60 1
            57   55  61 1
            58   55  62 1 #Down
            59   56  63 1
            60   57  64 1
            61   61  65 1 #Down
            62   61  66 1 #Up
            63   63  67 1
            64   63  68 1
            65   65  69 1
            66   66  70 1
            67   67  71 1
            68   68  72 1
            69   69  73 1 #Down
            70   69  74 1 #Up
            71   71  75 1
            72   71  76 1
            73   71  77 1 #Up
            74   75  78 1
            75   76  79 1
            76   78  80 1
            77   80  81 1 #Up
            78   56  60 1
            79   59  61 1
            80   64  67 1
            81   69  70 1
            82   72  75 2
            83   79  80 1
            84   41  81 1 #Up
            85   31  50 1 #Up
            86   11  45 1 #Up
            87   12  15 1 #Down
            88   19  82 1
            89   13  16 1
            90   28  83 1
            91   14  17 1 #Up
            92   73  84 1
            93    1  84 1 #Up
            94   14  18 1
            95    8  85 1
///
ENTRY       C08889                      Compound
NAME        Capsicoside A
FORMULA     C63H106O35
MASS        1422.6515
REMARK
DBLINKS     CAS: 54999-56-3
            PubChem: 11082
            KNApSAcK: C00003566
            3DMET: B02497
            NIKKAJI: J2.767.280I
ATOM        98
            1   C1y C    11.7750  -15.6792
            2   O2x O    11.0613  -16.0806
            3   C1y C    12.4798  -16.0880
            4   C1y C    11.0600  -16.9019
            5   C1y C    12.4744  -16.9092
            6   O1a O    13.1859  -15.6831
            7   C1y C    11.7648  -17.3141
            8   C1b C    10.3608  -17.3068
            9   O1a O    13.1792  -17.3249
            10  O2a O    11.7670  -18.1278
            11  O1a O     9.6449  -16.8981
            12  C1y C    11.0491  -18.5369
            13  C1y C    11.0368  -19.3540
            14  O2x O    10.3518  -18.1129
            15  C1y C    10.3160  -19.7445
            16  O2a O    11.7306  -19.7773
            17  C1y C     9.6380  -18.4964
            18  O2a O    10.2961  -20.5691
            19  C1y C     9.6146  -19.3135
            20  C1y C    12.4395  -20.1826
            21  C1b C     8.9408  -18.0841
            22  C1y C     9.5713  -20.9596
            23  O1a O     8.8975  -19.7115
            24  O2x O    12.4264  -20.9997
            25  C1y C    13.1457  -19.7847
            26  O2x O     8.8775  -20.5363
            27  C1y C     9.5555  -21.7733
            28  C1y C    13.1244  -21.4196
            29  C1y C    13.8505  -20.2079
            30  O1a O    13.1580  -18.9634
            31  C1y C     8.1561  -20.9301
            32  C1y C     8.8442  -22.1654
            33  O1a O    10.2603  -22.2000
            34  C1y C    13.8305  -21.0182
            35  C1b C    13.1079  -22.2367
            36  O1a O    14.5643  -19.8100
            37  C1y C     8.1393  -21.7497
            38  C1b C     7.4589  -20.5034
            39  O1a O     8.8242  -22.9867
            40  O1a O    14.5353  -21.4339
            41  O1a O    12.3983  -22.6382
            42  O1a O     7.4290  -22.1401
            43  C1y C    12.4500  -12.8000
            44  C1y C    12.4672  -13.6157
            45  O2x O    11.7369  -12.3995
            46  C1y C    11.7720  -14.0386
            47  O1a O    13.1814  -14.0115
            48  C1y C    11.0352  -12.8263
            49  O2a O    11.7827  -14.8582
            50  C1y C    11.0504  -13.6385
            51  C1b C    10.3193  -12.4275
            52  O1a O    10.3534  -14.0584
            53  O1a O    10.3050  -11.6101
            54  C1z C    17.4142   -9.9605
            55  C1y C    17.4066  -10.7707
            56  C1y C    18.1249   -9.5651
            57  C1x C    16.7105   -9.5430
            58  C1a C    17.4066   -9.1434
            59  C1y C    16.6960  -11.1737
            60  C1x C    18.8217  -10.7928
            61  C1y C    18.8439   -9.9758
            62  C1y C    18.1249   -8.7439
            63  C1x C    15.9991   -9.9495
            64  C1y C    15.9957  -10.7596
            65  C1x C    16.6960  -11.9949
            66  O2x O    19.5365   -9.5651
            67  C1z C    19.5475   -8.7514
            68  C1a C    17.5497   -8.1779
            69  C1z C    15.2919  -11.1668
            70  C1x C    15.9957  -12.3980
            71  C1b C    20.2513   -8.3426
            72  O1a O    19.5365   -7.9456
            73  C1y C    15.2919  -11.9839
            74  C1x C    14.5882  -10.7596
            75  C1a C    15.2809  -10.3490
            76  C1b C    20.9474   -8.7439
            77  C1x C    14.5882  -12.3945
            78  C1y C    13.8810  -11.1668
            79  C1c C    21.6512   -8.3411
            80  C1y C    13.8810  -11.9839
            81  O1a O    13.1697  -10.7561
            82  C1b C    22.3549   -8.7404
            83  C1a C    21.6512   -7.5263
            84  O2a O    13.1697  -12.3945
            85  O2a O    23.0621   -8.3272
            86  C1y C    23.7734   -8.7293
            87  O2x O    23.7624   -9.5430
            88  C1y C    24.4848   -8.3376
            89  C1y C    24.4592   -9.9570
            90  C1y C    25.1809   -8.7549
            91  O1a O    24.4958   -7.5263
            92  C1y C    25.1664   -9.5574
            93  C1b C    24.4405  -10.7741
            94  O1a O    25.8846   -8.3655
            95  O1a O    25.8667   -9.9792
            96  O1a O    23.7168  -11.1701
            97  O1a O     8.9494  -17.2591
            98  O1a O     7.4800  -19.6787
BOND        108
            1    44  47 1 #Down
            2    45  48 1
            3    46  49 1 #Up
            4    46  50 1
            5    48  51 1 #Up
            6    50  52 1 #Down
            7    51  53 1
            8    48  50 1
            9    12  10 1 #Up
            10   12  13 1
            11   12  14 1
            12   13  15 1
            13   13  16 1 #Down
            14   14  17 1
            15   15  18 1 #Up
            16   15  19 1
            17   20  16 1 #Up
            18   17  21 1 #Up
            19   22  18 1 #Up
            20   19  23 1 #Down
            21   20  24 1
            22   20  25 1
            23   22  26 1
            24   22  27 1
            25   24  28 1
            26   25  29 1
            27   25  30 1 #Down
            28   26  31 1
            29   27  32 1
            30   27  33 1 #Down
            31   28  34 1
            32   28  35 1 #Up
            33   29  36 1 #Up
            34   31  37 1
            35   31  38 1 #Up
            36   32  39 1 #Up
            37   34  40 1 #Down
            38   35  41 1
            39   37  42 1 #Down
            40    5   7 1
            41   17  19 1
            42   29  34 1
            43   32  37 1
            44    1   2 1
            45    1   3 1
            46    2   4 1
            47    3   5 1
            48    3   6 1 #Down
            49    4   7 1
            50    4   8 1 #Up
            51    5   9 1 #Up
            52    7  10 1 #Up
            53    8  11 1
            54   43  44 1
            55   54  55 1
            56   54  56 1
            57   54  57 1
            58   54  58 1 #Up
            59   55  59 1
            60   55  60 1
            61   56  61 1
            62   56  62 1
            63   57  63 1
            64   59  64 1
            65   59  65 1
            66   61  66 1
            67   62  67 1
            68   62  68 1 #Down
            69   64  69 1
            70   65  70 1
            71   67  71 1
            72   67  72 1 #Down
            73   69  73 1
            74   69  74 1
            75   69  75 1 #Up
            76   71  76 1
            77   73  77 1
            78   74  78 1
            79   76  79 1
            80   77  80 1
            81   78  81 1 #Down
            82   79  82 1
            83   79  83 1 #Up
            84   80  84 1 #Up
            85   82  85 1
            86   86  85 1 #Up
            87   86  87 1
            88   86  88 1
            89   87  89 1
            90   88  90 1
            91   88  91 1 #Down
            92   89  92 1
            93   89  93 1 #Up
            94   90  94 1 #Up
            95   92  95 1 #Down
            96   60  61 1
            97   63  64 1
            98   66  67 1
            99   70  73 1
            100  78  80 1
            101  90  92 1
            102  43  84 1 #Up
            103   1  49 1 #Up
            104  93  96 1
            105  43  45 1
            106  21  97 1
            107  44  46 1
            108  38  98 1
///
ENTRY       C08890                      Compound
NAME        Convallagenin A
FORMULA     C27H44O5
MASS        448.3189
REMARK
DBLINKS     CAS: 17149-95-0
            PubChem: 11083
            KNApSAcK: C00003567
            3DMET: B02498
            NIKKAJI: J9.075A
ATOM        32
            1   C1z C     2.2828    1.3759
            2   C1y C     0.9103    1.3759
            3   O2x O     2.2828    0.5759
            4   C1x C     2.9724    0.9759
            5   O2x O     2.2828    2.1690
            6   C1y C     0.9069    0.5828
            7   C1a C     0.3448    1.9414
            8   C1y C     1.6000    0.1759
            9   C1x C     3.6586    1.3759
            10  C1x C     2.9724    2.5690
            11  C1z C     0.2172    0.1931
            12  C1x C     1.5793   -0.6172
            13  C1y C     3.6586    2.1690
            14  C1y C     0.2069   -0.6000
            15  C1x C    -0.4690    0.5931
            16  C1a C     0.2138    0.9897
            17  C1a C     4.3517    2.5690
            18  C1y C    -0.4793   -0.9931
            19  C1x C    -1.1621    0.2034
            20  C1y C    -1.1690   -0.5931
            21  C1x C    -0.4793   -1.7897
            22  C1z C    -1.8586   -0.9862
            23  C1x C    -1.1759   -2.1862
            24  C1z C    -1.8621   -1.7828
            25  C1y C    -2.5448   -0.5897
            26  C1a C    -1.8655   -0.1897
            27  C1x C    -2.5448   -2.1828
            28  O1a O    -1.8724   -2.5793
            29  C1x C    -3.2379   -0.9862
            30  O1a O    -2.5552    0.2103
            31  C1y C    -3.2379   -1.7828
            32  O1a O    -3.9276   -2.1828
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1 #Up
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1
            29   25  30 1 #Up
            30   27  31 1
            31   31  32 1 #Up
            32    6   8 1
            33   10  13 1
            34   12  14 1
            35   19  20 1
            36   23  24 1
            37   29  31 1
///
ENTRY       C08891                      Compound
NAME        Convallamarogenin
FORMULA     C27H42O4
MASS        430.3083
REMARK
DBLINKS     CAS: 16683-27-5
            PubChem: 11084
            KNApSAcK: C00003568
            3DMET: B02499
            NIKKAJI: J9.049B
ATOM        31
            1   C1y C     0.8483    0.4966
            2   C1z C     0.1586    0.1069
            3   C1y C     1.5379    0.0931
            4   C1y C     0.8517    1.2931
            5   C1y C     0.1483   -0.6828
            6   C1x C    -0.5310    0.5138
            7   C1a C     0.1517    0.9069
            8   O2x O     2.2207    0.4931
            9   C1x C     1.5172   -0.7000
            10  C1z C     2.2241    1.2897
            11  C1a C     0.2862    1.8586
            12  C1y C    -0.5414   -1.0759
            13  C1x C    -1.2207    0.1207
            14  C1x C     2.9103    0.8966
            15  O2x O     2.2241    2.0897
            16  C1y C    -1.2276   -0.6759
            17  C1x C    -0.5414   -1.8724
            18  C1x C     3.6000    1.2897
            19  C1x C     2.9138    2.4828
            20  C1z C    -1.9207   -1.0724
            21  C1x C    -1.2345   -2.2655
            22  C2y C     3.6000    2.0862
            23  C1y C    -1.9241   -1.8690
            24  C1y C    -2.6069   -0.6724
            25  C1a C    -1.9276   -0.2724
            26  C2a C     4.2897    2.4828
            27  C1x C    -2.6069   -2.2621
            28  C1x C    -3.2966   -1.0724
            29  O1a O    -2.6138    0.1241
            30  C1y C    -3.2966   -1.8690
            31  O1a O    -3.9862   -2.2621
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1 #Down
            15   12  16 1
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 1
            24   20  25 1 #Up
            25   22  26 2
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Up
            29   27  30 1
            30   30  31 1 #Up
            31    5   9 1
            32    8  10 1
            33   13  16 1
            34   19  22 1
            35   21  23 1
            36   28  30 1
///
ENTRY       C08892                      Compound
NAME        Convallamaroside
FORMULA     C57H94O27
MASS        1210.5982
REMARK
DBLINKS     CAS: 52591-05-6
            PubChem: 11085
            KNApSAcK: C00003569
            3DMET: B02500
            NIKKAJI: J9.684I
ATOM        84
            1   C1y C    14.2042  -11.6541
            2   C1y C    13.5019  -11.2442
            3   O2x O    14.9100  -11.2511
            4   O2a O    12.7920  -11.6464
            5   C1y C    13.5053  -10.4320
            6   C1y C    14.9100  -10.4395
            7   C1y C    12.0973  -11.2296
            8   C1y C    14.2076  -10.0338
            9   O1a O    12.8031  -10.0227
            10  C1a C    15.6233  -10.0338
            11  C1y C    11.3916  -11.6286
            12  O2x O    12.1084  -10.4140
            13  O1a O    14.2153   -9.2182
            14  C1y C    10.6858  -11.2186
            15  O1a O    11.3805  -12.4476
            16  C1y C    11.4061  -10.0006
            17  C1y C    10.6968  -10.4029
            18  O1a O     9.9800  -11.6175
            19  C1a C    11.4061   -9.1891
            20  O1a O    10.0022   -9.9937
            21  C1y C    12.0900  -15.3289
            22  C1y C    12.0972  -16.1433
            23  O2x O    11.3806  -14.9272
            24  C1y C    11.4002  -16.5539
            25  O1a O    12.8053  -16.5444
            26  C1y C    10.6893  -15.3395
            27  C1y C    10.6912  -16.1546
            28  O1a O    11.4045  -17.3665
            29  C1a C     9.9812  -14.9424
            30  O2a O     9.9843  -16.5683
            31  C1y C     9.2675  -16.9800
            32  O2x O     8.5741  -16.5579
            33  C1y C     9.2539  -17.7860
            34  C1y C     7.8672  -16.9458
            35  C1y C     8.5383  -18.1778
            36  O1a O     9.9520  -18.2110
            37  C1y C     7.8385  -17.7558
            38  C1b C     7.1640  -16.5268
            39  O1a O     8.5210  -18.9984
            40  O1a O     7.1295  -18.1514
            41  C1z C    17.0377  -12.4950
            42  C1y C    17.0232  -13.3107
            43  C1y C    17.7400  -12.1038
            44  C1x C    16.3389  -12.0775
            45  C1a C    17.0266  -11.6904
            46  C1y C    16.3243  -13.7088
            47  C1x C    18.4312  -13.3252
            48  C1y C    18.4458  -12.5171
            49  C1y C    17.7434  -11.2882
            50  C1x C    15.6338  -12.4916
            51  C1y C    15.6262  -13.2997
            52  C1x C    16.3243  -14.5210
            53  O2x O    19.1481  -12.1038
            54  C1z C    19.1481  -11.2958
            55  C1a C    17.1691  -10.7102
            56  C1z C    14.9205  -13.6977
            57  C1x C    15.6152  -14.9234
            58  C1b C    19.8469  -10.8817
            59  O1a O    19.1481  -10.4801
            60  C1y C    14.2217  -13.2962
            61  C1y C    14.9205  -14.5100
            62  C1a C    14.9205  -12.8898
            63  C1b C    20.5527  -11.2958
            64  O2a O    14.2106  -12.4840
            65  C1x C    13.5158  -13.6977
            66  C1x C    14.2217  -14.9199
            67  C2c C    21.2473  -10.8817
            68  C1y C    13.5158  -14.5100
            69  C1b C    21.9531  -11.2958
            70  C2a C    21.2473  -10.0661
            71  O2a O    12.8136  -14.9199
            72  O2a O    22.6630  -10.8782
            73  C1y C    23.3764  -11.2882
            74  O2x O    23.3542  -12.0886
            75  C1y C    24.0856  -10.9072
            76  C1y C    24.0386  -12.5240
            77  C1y C    24.7809  -11.3282
            78  O1a O    24.1187  -10.0958
            79  C1y C    24.7554  -12.1404
            80  C1b C    24.0165  -13.3363
            81  O1a O    25.4977  -10.9439
            82  O1a O    25.4424  -12.5718
            83  O1a O     7.1584  -15.7000
            84  O1a O    23.2910  -13.7293
BOND        93
            1     2   5 1
            2     3   6 1
            3     7   4 1 #Up
            4     5   8 1
            5     5   9 1 #Up
            6     6  10 1 #Up
            7     7  11 1
            8     7  12 1
            9     8  13 1 #Down
            10   11  14 1
            11   11  15 1 #Down
            12   12  16 1
            13   14  17 1
            14   14  18 1 #Down
            15   16  19 1 #Down
            16   17  20 1 #Up
            17    6   8 1
            18   21  22 1
            19   21  23 1
            20   22  24 1
            21   22  25 1 #Down
            22   23  26 1
            23   24  27 1
            24   24  28 1 #Down
            25   26  29 1 #Down
            26   27  30 1 #Up
            27   31  30 1 #Up
            28   31  32 1
            29   31  33 1
            30   32  34 1
            31   33  35 1
            32   33  36 1 #Down
            33   34  37 1
            34   34  38 1 #Up
            35   35  39 1 #Up
            36   37  40 1 #Down
            37   26  27 1
            38   35  37 1
            39   16  17 1
            40    1   2 1
            41    1   3 1
            42    2   4 1 #Down
            43   41  42 1
            44   41  43 1
            45   41  44 1
            46   41  45 1 #Up
            47   42  46 1
            48   42  47 1
            49   43  48 1
            50   43  49 1
            51   44  50 1
            52   46  51 1
            53   46  52 1
            54   48  53 1
            55   49  54 1
            56   49  55 1 #Down
            57   51  56 1
            58   52  57 1
            59   54  58 1
            60   54  59 1 #Down
            61   56  60 1
            62   56  61 1
            63   56  62 1 #Up
            64   58  63 1
            65   60  64 1 #Up
            66   60  65 1
            67   61  66 1
            68   63  67 1
            69   65  68 1
            70   67  69 1
            71   67  70 2
            72   68  71 1 #Up
            73   69  72 1
            74   73  72 1 #Up
            75   73  74 1
            76   73  75 1
            77   74  76 1
            78   75  77 1
            79   75  78 1 #Down
            80   76  79 1
            81   76  80 1 #Up
            82   77  81 1 #Up
            83   79  82 1 #Down
            84   47  48 1
            85   50  51 1
            86   53  54 1
            87   57  61 1
            88   66  68 1
            89   77  79 1
            90   21  71 1 #Up
            91    1  64 1 #Up
            92   38  83 1
            93   80  84 1
///
ENTRY       C08893                      Compound
NAME        Convallasaponin A
FORMULA     C32H52O9
MASS        580.3611
REMARK
DBLINKS     CAS: 19316-94-0
            PubChem: 11086
            KNApSAcK: C00003570
            3DMET: B02501
            NIKKAJI: J2.767.290F
ATOM        41
            1   C1y C     1.5750  -14.4875
            2   C1y C     1.5761  -15.2924
            3   O2x O     0.8728  -14.0899
            4   C1y C     0.8826  -15.7003
            5   O1a O     2.2735  -15.6913
            6   C1x C     0.1763  -14.4961
            7   C1y C     0.1821  -15.2997
            8   O1a O     0.8836  -16.5053
            9   O1a O    -0.5144  -15.7059
            10  C1z C     6.4780  -11.6829
            11  C1y C     6.4711  -12.4863
            12  C1y C     7.1711  -11.2794
            13  C1x C     5.7849  -11.2725
            14  C1a C     6.4711  -10.8794
            15  C1y C     5.7711  -12.8829
            16  C1x C     7.8608  -12.4932
            17  C1y C     7.8642  -11.6898
            18  C1y C     7.1711  -10.4760
            19  C1x C     5.0849  -11.6725
            20  C1y C     5.0780  -12.4725
            21  C1x C     5.7711  -13.6829
            22  O2x O     8.5573  -11.2829
            23  C1z C     8.5539  -10.4794
            24  C1a C     6.6022   -9.9070
            25  C1z C     4.3849  -12.8725
            26  C1x C     5.0711  -14.0794
            27  C1x C     9.2504  -10.8829
            28  O2x O     8.5573   -9.6760
            29  C1z C     4.3815  -13.6794
            30  C1y C     3.6884  -12.4691
            31  C1a C     4.3780  -12.0656
            32  C1x C     9.9470  -10.4794
            33  C1x C     9.2539   -9.2725
            34  C1x C     3.6884  -14.0794
            35  O1a O     4.3711  -14.4794
            36  C1x C     2.9884  -12.8725
            37  O1a O     3.6884  -11.6656
            38  C1y C     9.9504   -9.6760
            39  C1y C     2.9884  -13.6794
            40  C1a C    10.6470   -9.2725
            41  O2a O     2.2918  -14.0794
BOND        47
            1     4   8 1 #Up
            2     7   9 1 #Up
            3     6   7 1
            4     1   2 1
            5     1   3 1
            6     2   4 1
            7     2   5 1 #Down
            8     3   6 1
            9     4   7 1
            10   10  11 1
            11   10  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   11  15 1
            15   11  16 1
            16   12  17 1
            17   12  18 1
            18   13  19 1
            19   15  20 1
            20   15  21 1
            21   17  22 1
            22   18  23 1
            23   18  24 1 #Down
            24   20  25 1
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Down
            28   25  29 1
            29   25  30 1
            30   25  31 1 #Up
            31   27  32 1
            32   28  33 1
            33   29  34 1
            34   29  35 1 #Up
            35   30  36 1
            36   30  37 1 #Up
            37   32  38 1
            38   34  39 1
            39   38  40 1 #Up
            40   39  41 1 #Up
            41   16  17 1
            42   19  20 1
            43   22  23 1
            44   26  29 1
            45   33  38 1
            46   36  39 1
            47    1  41 1 #Up
///
ENTRY       C08894                      Compound
NAME        Deltonin
FORMULA     C45H72O17
MASS        884.477
REMARK
DBLINKS     CAS: 55659-75-1
            PubChem: 11087
            KNApSAcK: C00003571
            3DMET: B02502
            NIKKAJI: J617.408F
ATOM        62
            1   C1y C     3.6292  -14.7333
            2   C1y C     4.3332  -14.3303
            3   O2x O     3.6242  -15.5429
            4   C1y C     5.0275  -14.7356
            5   O1a O     4.3300  -13.5205
            6   C1y C     4.3233  -15.9495
            7   C1y C     5.0213  -15.5499
            8   O1a O     5.7303  -14.3372
            9   C1a C     4.3166  -16.7562
            10  O1a O     5.7204  -15.9565
            11  C1y C    -0.5958  -14.7875
            12  O2x O    -1.2885  -14.3730
            13  C1y C    -0.6094  -15.6018
            14  C1y C    -2.0012  -14.7683
            15  C1y C    -1.3159  -15.9939
            16  O1a O     0.0959  -16.0253
            17  C1y C    -2.0132  -15.5779
            18  C1b C    -2.6955  -14.3507
            19  O1a O    -1.3295  -16.8004
            20  O1a O    -2.7197  -15.9699
            21  O1a O    -2.6869  -13.5343
            22  C1y C     2.1917  -13.1208
            23  C1y C     2.2091  -13.9316
            24  O2x O     1.4906  -12.7353
            25  C1y C     1.5272  -14.3536
            26  O2a O     2.9199  -14.3225
            27  C1y C     0.7989  -13.1519
            28  C1y C     0.8165  -13.9626
            29  O1a O     1.5346  -15.1595
            30  C1b C     0.0881  -12.7609
            31  O2a O     0.1228  -14.3829
            32  O1a O     0.0689  -11.9532
            33  C1z C     7.2052  -10.4999
            34  C1y C     7.9053  -10.1081
            35  C1y C     7.1872  -11.3042
            36  C1x C     6.5043  -10.0908
            37  C1a C     7.1906   -9.6887
            38  C1y C     8.6089  -10.5171
            39  C1y C     7.9087   -9.2969
            40  C1y C     6.4905  -11.7064
            41  C1x C     8.5883  -11.3249
            42  C1x C     5.8008  -10.4861
            43  O2x O     9.2987  -10.1115
            44  C1z C     9.3022   -9.2969
            45  C1a C     7.3362   -8.7250
            46  C1y C     5.7939  -11.2973
            47  C1x C     6.4905  -12.5176
            48  C1x C    10.0023   -9.6990
            49  O2x O     9.3022   -8.4891
            50  C1z C     5.0936  -11.6995
            51  C2x C     5.7835  -12.9086
            52  C1x C    10.7025   -9.2969
            53  C1x C    10.0023   -8.0835
            54  C2y C     5.0936  -12.4996
            55  C1x C     4.3935  -11.2939
            56  C1a C     5.0868  -10.8883
            57  C1y C    10.7025   -8.4926
            58  C1x C     4.3935  -12.9086
            59  C1x C     3.6934  -11.6995
            60  C1a C    11.4026   -8.0835
            61  C1y C     3.6934  -12.4996
            62  O2a O     2.9932  -12.9086
BOND        70
            1    12  14 1
            2    13  15 1
            3    13  16 1 #Down
            4    14  17 1
            5    14  18 1 #Up
            6    15  19 1 #Up
            7    17  20 1 #Down
            8    18  21 1
            9    15  17 1
            10    1   2 1
            11    1   3 1
            12    2   4 1
            13    2   5 1 #Down
            14    3   6 1
            15    4   7 1
            16    4   8 1 #Down
            17    6   9 1 #Down
            18    7  10 1 #Up
            19    6   7 1
            20   22  23 1
            21   22  24 1
            22   23  25 1
            23   23  26 1 #Down
            24   24  27 1
            25   25  28 1
            26   25  29 1 #Up
            27   27  30 1 #Up
            28   28  31 1 #Down
            29   30  32 1
            30   27  28 1
            31   11  12 1
            32   11  13 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   33  37 1 #Up
            37   34  38 1
            38   34  39 1
            39   35  40 1
            40   35  41 1
            41   36  42 1
            42   38  43 1
            43   39  44 1
            44   39  45 1 #Down
            45   40  46 1
            46   40  47 1
            47   44  48 1
            48   44  49 1 #Down
            49   46  50 1
            50   47  51 1
            51   48  52 1
            52   49  53 1
            53   50  54 1
            54   50  55 1
            55   50  56 1 #Up
            56   52  57 1
            57   54  58 1
            58   55  59 1
            59   57  60 1 #Down
            60   58  61 1
            61   61  62 1 #Up
            62   38  41 1
            63   42  46 1
            64   43  44 1
            65   51  54 2
            66   53  57 1
            67   59  61 1
            68   22  62 1 #Up
            69   11  31 1 #Up
            70    1  26 1 #Up
///
ENTRY       C08895                      Compound
NAME        Deltoside
FORMULA     C51H84O23
MASS        1064.5403
REMARK
DBLINKS     CAS: 62751-68-2
            PubChem: 11088
            KNApSAcK: C00003572
            3DMET: B02503
            NIKKAJI: J1.161.278D
ATOM        74
            1   C1y C    23.4425  -12.0933
            2   O2x O    23.4425  -12.9023
            3   C1y C    24.1505  -11.6872
            4   C1y C    24.1402  -13.3161
            5   C1y C    24.8593  -12.0968
            6   O1a O    24.1505  -10.8748
            7   C1y C    24.8517  -12.9133
            8   C1b C    24.1291  -14.1249
            9   O1a O    25.5563  -11.6941
            10  O1a O    25.5494  -13.3195
            11  C1y C    13.5375  -17.7875
            12  C1y C    14.2343  -17.3700
            13  O2x O    13.5562  -18.6025
            14  C1y C    14.9482  -17.7646
            15  O1a O    14.2188  -16.5539
            16  C1y C    14.2727  -18.9946
            17  C1y C    14.9592  -18.5665
            18  O1a O    15.6447  -17.3384
            19  C1a C    14.2864  -19.8078
            20  O1a O    15.6819  -18.9677
            21  C1y C     9.2041  -17.5500
            22  O2x O     8.4947  -17.1374
            23  C1y C     9.1985  -18.3712
            24  C1y C     7.7911  -17.5436
            25  C1y C     8.4847  -18.7664
            26  O1a O     9.9112  -18.7898
            27  C1y C     7.7818  -18.3582
            28  C1b C     7.0864  -17.1324
            29  O1a O     8.4831  -19.5806
            30  O1a O     7.0727  -18.7547
            31  O1a O     7.0903  -16.3082
            32  C1y C    12.1375  -16.1459
            33  C1y C    12.1249  -16.9608
            34  O2x O    11.4380  -15.7327
            35  C1y C    11.4229  -17.3604
            36  O2a O    12.8261  -17.3791
            37  C1y C    10.7274  -16.1320
            38  C1y C    10.7251  -16.9443
            39  O1a O    11.4034  -18.1802
            40  C1b C    10.0315  -15.7129
            41  O2a O    10.0080  -17.3398
            42  O1a O    10.0387  -14.8988
            43  C1z C    17.0909  -13.3147
            44  C1y C    17.0806  -14.1312
            45  C1y C    17.7920  -12.9265
            46  C1x C    16.3863  -12.9051
            47  C1a C    17.0841  -12.5024
            48  C1y C    16.3794  -14.5339
            49  C1x C    18.4863  -14.1416
            50  C1y C    18.5009  -13.3326
            51  C1y C    17.8031  -12.1065
            52  C1x C    15.6817  -13.3043
            53  C1y C    15.6782  -14.1167
            54  C1x C    16.3794  -15.3463
            55  O2x O    19.1978  -12.9265
            56  C1z C    19.1978  -12.1141
            57  C1a C    17.2243  -11.5276
            58  C1z C    14.9661  -14.5194
            59  C2x C    15.6707  -15.7414
            60  C1b C    19.8989  -11.7003
            61  O1a O    19.1944  -11.2976
            62  C2y C    14.9661  -15.3318
            63  C1x C    14.2649  -14.1133
            64  C1a C    14.9626  -13.7106
            65  C1b C    20.6036  -12.1065
            66  C1x C    14.2649  -15.7414
            67  C1x C    13.5603  -14.5194
            68  C1c C    21.3088  -11.6969
            69  C1y C    13.5603  -15.3318
            70  C1b C    22.0135  -12.0996
            71  C1a C    21.3088  -10.8845
            72  O2a O    12.8557  -15.7414
            73  O2a O    22.7262  -11.6839
            74  O1a O    23.4090  -14.5275
BOND        82
            1     2   4 1
            2     3   5 1
            3     3   6 1 #Down
            4     4   7 1
            5     4   8 1 #Up
            6     5   9 1 #Up
            7     7  10 1 #Down
            8     5   7 1
            9    12  14 1
            10   12  15 1 #Down
            11   13  16 1
            12   14  17 1
            13   14  18 1 #Down
            14   16  19 1 #Down
            15   17  20 1 #Up
            16   16  17 1
            17   32  33 1
            18   32  34 1
            19   33  35 1
            20   33  36 1 #Down
            21   34  37 1
            22   35  38 1
            23   35  39 1 #Up
            24   37  40 1 #Up
            25   38  41 1 #Down
            26   40  42 1
            27   37  38 1
            28   21  22 1
            29   21  23 1
            30   22  24 1
            31   23  25 1
            32   23  26 1 #Down
            33   24  27 1
            34   24  28 1 #Up
            35   25  29 1 #Up
            36   27  30 1 #Down
            37   28  31 1
            38   25  27 1
            39   11  12 1
            40   11  13 1
            41   43  44 1
            42   43  45 1
            43   43  46 1
            44   43  47 1 #Up
            45   44  48 1
            46   44  49 1
            47   45  50 1
            48   45  51 1
            49   46  52 1
            50   48  53 1
            51   48  54 1
            52   50  55 1
            53   51  56 1
            54   51  57 1 #Down
            55   53  58 1
            56   54  59 1
            57   56  60 1
            58   56  61 1 #Down
            59   58  62 1
            60   58  63 1
            61   58  64 1 #Up
            62   60  65 1
            63   62  66 1
            64   63  67 1
            65   65  68 1
            66   66  69 1
            67   68  70 1
            68   68  71 1 #Up
            69   69  72 1 #Up
            70   49  50 1
            71   52  53 1
            72   55  56 1
            73   59  62 2
            74   67  69 1
            75   32  72 1 #Up
            76   21  41 1 #Up
            77   11  36 1 #Up
            78    1   2 1
            79   70  73 1
            80    1  73 1 #Up
            81    1   3 1
            82    8  74 1
///
ENTRY       C08896                      Compound
NAME        Digitogenin
FORMULA     C27H44O5
MASS        448.3189
REMARK
COMMENT     steroid saponin
DBLINKS     CAS: 511-34-2
            PubChem: 11089
            ChEBI: 28431
            KNApSAcK: C00003573
            3DMET: B02504
            NIKKAJI: J6.267G
ATOM        32
            1   C1z C    28.8581  -16.6477
            2   C1y C    30.0333  -15.9869
            3   C1y C    28.8404  -17.9865
            4   C1x C    27.6945  -15.9635
            5   C1a C    28.8521  -15.2969
            6   C1y C    31.1326  -16.6768
            7   C1y C    30.0333  -14.6363
            8   C1y C    27.6769  -18.6590
            9   C1y C    31.1677  -18.0159
            10  C1x C    26.5193  -16.6243
            11  O2x O    32.3604  -15.9928
            12  C1z C    32.3604  -14.6363
            13  C1a C    29.0744  -13.6832
            14  C1y C    26.5076  -17.9808
            15  C1x C    27.6769  -20.0038
            16  O1a O    32.1149  -18.9748
            17  C1x C    33.5299  -15.3146
            18  O2x O    32.3662  -13.2915
            19  C1z C    25.3381  -18.6473
            20  C1x C    26.4959  -20.6762
            21  C1x C    34.6934  -14.6421
            22  C1x C    33.5299  -12.6190
            23  C1y C    25.3323  -19.9921
            24  C1x C    24.1746  -17.9748
            25  C1a C    25.3264  -17.2966
            26  C1y C    34.6992  -13.2973
            27  C1x C    24.1746  -20.6704
            28  C1y C    22.9993  -18.6473
            29  C1a C    35.8686  -12.6190
            30  C1y C    22.9993  -19.9921
            31  O1a O    21.8300  -17.9748
            32  O1a O    21.8300  -20.6704
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1 #Down
            13    8  14 1
            14    8  15 1
            15    9  16 1 #Up
            16   12  17 1
            17   12  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1 #Down
            29   27  30 1
            30   28  31 1 #Down
            31   30  32 1 #Up
            32    6   9 1
            33   10  14 1
            34   11  12 1
            35   20  23 1
            36   22  26 1
            37   28  30 1
///
ENTRY       C08897                      Compound
NAME        Dioscin
FORMULA     C45H72O16
MASS        868.482
REMARK
DBLINKS     CAS: 19057-60-4
            PubChem: 11090
            KNApSAcK: C00003575
            3DMET: B02505
            NIKKAJI: J15.520I
ATOM        61
            1   C1y C    -0.5700  -14.8596
            2   C1y C    -0.5727  -15.6728
            3   O2x O    -1.2749  -14.4572
            4   C1y C    -1.2732  -16.0753
            5   O1a O     0.1422  -16.0854
            6   C1y C    -1.9823  -14.8548
            7   C1y C    -1.9734  -15.6740
            8   O1a O    -1.2741  -16.8915
            9   C1a C    -2.6825  -14.4536
            10  O1a O    -2.6837  -16.0735
            11  C1y C     3.6750  -14.8625
            12  C1y C     4.3757  -14.4605
            13  O2x O     3.6715  -15.6776
            14  C1y C     5.0819  -14.8687
            15  O1a O     4.3835  -13.6461
            16  C1y C     4.3699  -16.0861
            17  C1y C     5.0753  -15.6855
            18  O1a O     5.7842  -14.4698
            19  C1a C     4.3638  -16.9106
            20  O1a O     5.7750  -16.0893
            21  C1y C     2.2625  -13.2375
            22  C1y C     2.2613  -14.0437
            23  O2x O     1.5574  -12.8296
            24  C1y C     1.5600  -14.4536
            25  O2a O     2.9665  -14.4516
            26  C1y C     0.8599  -13.2330
            27  C1y C     0.8549  -14.0457
            28  O1a O     1.5587  -15.2598
            29  C1b C     0.1527  -12.8286
            30  O2a O     0.1540  -14.4551
            31  O1a O     0.1530  -12.0171
            32  C1z C     7.1909  -10.4163
            33  C1y C     7.9022  -10.0176
            34  C1y C     7.1806  -11.2206
            35  C1x C     6.4977  -10.0038
            36  C1a C     7.1841   -9.5982
            37  C1y C     8.6057  -10.4266
            38  C1y C     7.9056   -9.2064
            39  C1y C     6.4839  -11.6193
            40  C1x C     8.5850  -11.2378
            41  C1x C     5.7941  -10.4025
            42  O2x O     9.2956  -10.0210
            43  C1z C     9.2990   -9.2064
            44  C1a C     7.3262   -8.6345
            45  C1y C     5.7872  -11.2137
            46  C1x C     6.4839  -12.4305
            47  C1x C     9.9991   -9.6154
            48  O2x O     9.2990   -8.4027
            49  C1z C     5.0905  -11.6124
            50  C2x C     5.7837  -12.8327
            51  C1x C    10.6958   -9.2064
            52  C1x C    10.0026   -8.0005
            53  C2y C     5.0836  -12.4270
            54  C1x C     4.3835  -11.2102
            55  C1a C     5.0802  -10.8046
            56  C1y C    10.7027   -8.4061
            57  C1x C     4.3835  -12.8292
            58  C1x C     3.6833  -11.6124
            59  C1a C    11.4029   -8.0005
            60  C1y C     3.6833  -12.4270
            61  O2a O     2.9832  -12.8292
BOND        69
            1    12  15 1 #Down
            2    13  16 1
            3    14  17 1
            4    14  18 1 #Down
            5    16  19 1 #Down
            6    17  20 1 #Up
            7    16  17 1
            8     6   7 1
            9     1   2 1
            10    1   3 1
            11    2   4 1
            12    2   5 1 #Down
            13    3   6 1
            14    4   7 1
            15    4   8 1 #Down
            16    6   9 1 #Down
            17    7  10 1 #Up
            18   21  22 1
            19   21  23 1
            20   22  24 1
            21   22  25 1 #Down
            22   23  26 1
            23   24  27 1
            24   24  28 1 #Up
            25   26  29 1 #Up
            26   27  30 1 #Down
            27   29  31 1
            28   26  27 1
            29   11  12 1
            30   11  13 1
            31   12  14 1
            32   32  33 1
            33   32  34 1
            34   32  35 1
            35   32  36 1 #Up
            36   33  37 1
            37   33  38 1
            38   34  39 1
            39   34  40 1
            40   35  41 1
            41   37  42 1
            42   38  43 1
            43   38  44 1 #Down
            44   39  45 1
            45   39  46 1
            46   43  47 1
            47   43  48 1 #Down
            48   45  49 1
            49   46  50 1
            50   47  51 1
            51   48  52 1
            52   49  53 1
            53   49  54 1
            54   49  55 1 #Up
            55   51  56 1
            56   53  57 1
            57   54  58 1
            58   56  59 1 #Down
            59   57  60 1
            60   60  61 1 #Up
            61   37  40 1
            62   41  45 1
            63   42  43 1
            64   50  53 2
            65   52  56 1
            66   58  60 1
            67   21  61 1 #Up
            68   11  25 1 #Up
            69    1  30 1 #Up
///
ENTRY       C08898                      Compound
NAME        Diosgenin
FORMULA     C27H42O3
MASS        414.3134
REMARK
PATHWAY     map01060  Biosynthesis of plant secondary metabolites
DBLINKS     CAS: 512-04-9
            PubChem: 11091
            KNApSAcK: C00003576
            3DMET: B02506
            NIKKAJI: J6.272C
ATOM        30
            1   C1z C     2.1345    1.2966
            2   C1y C     0.7621    1.2966
            3   O2x O     2.1345    0.4966
            4   C1x C     2.8241    0.9000
            5   O2x O     2.1379    2.0931
            6   C1y C     0.7621    0.5000
            7   C1a C     0.1966    1.8655
            8   C1y C     1.4517    0.1000
            9   C1x C     3.5103    1.2931
            10  C1x C     2.8241    2.4862
            11  C1z C     0.0690    0.1103
            12  C1x C     1.4310   -0.6966
            13  C1y C     3.5138    2.0931
            14  C1y C     0.0621   -0.6793
            15  C1x C    -0.6172    0.5172
            16  C1a C     0.0655    0.9103
            17  C1a C     4.2034    2.4862
            18  C1y C    -0.6276   -1.0724
            19  C1x C    -1.3103    0.1241
            20  C1y C    -1.3172   -0.6690
            21  C1x C    -0.6276   -1.8690
            22  C1z C    -2.0069   -1.0690
            23  C2x C    -1.3241   -2.2621
            24  C2y C    -2.0103   -1.8621
            25  C1x C    -2.6931   -0.6690
            26  C1a C    -2.0138   -0.2690
            27  C1x C    -2.6931   -2.2586
            28  C1x C    -3.3862   -1.0690
            29  C1y C    -3.3862   -1.8621
            30  O1a O    -4.0759   -2.2586
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1 #Down
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   24  27 1
            27   25  28 1
            28   27  29 1
            29   29  30 1 #Up
            30    6   8 1
            31   10  13 1
            32   12  14 1
            33   19  20 1
            34   23  24 2
            35   28  29 1
///
ENTRY       C08899                      Compound
NAME        Gitogenin
FORMULA     C27H44O4
MASS        432.324
REMARK
DBLINKS     CAS: 511-96-6
            PubChem: 11092
            KNApSAcK: C00003577
            3DMET: B02507
            NIKKAJI: J6.270G
ATOM        31
            1   C1z C     2.2655    1.3172
            2   C1y C     0.8931    1.3172
            3   O2x O     2.2655    0.5172
            4   C1x C     2.9552    0.9207
            5   O2x O     2.2690    2.1138
            6   C1y C     0.8931    0.5207
            7   C1a C     0.3276    1.8862
            8   C1y C     1.5828    0.1207
            9   C1x C     3.6448    1.3138
            10  C1x C     2.9552    2.5103
            11  C1z C     0.2034    0.1345
            12  C1x C     1.5621   -0.6759
            13  C1y C     3.6448    2.1138
            14  C1y C     0.1931   -0.6586
            15  C1x C    -0.4862    0.5379
            16  C1a C     0.1966    0.9345
            17  C1a C     4.3345    2.5069
            18  C1y C    -0.4966   -1.0483
            19  C1x C    -1.1759    0.1448
            20  C1y C    -1.1828   -0.6483
            21  C1x C    -0.4966   -1.8483
            22  C1z C    -1.8759   -1.0448
            23  C1x C    -1.1897   -2.2414
            24  C1y C    -1.8793   -1.8414
            25  C1x C    -2.5621   -0.6448
            26  C1a C    -1.8828   -0.2448
            27  C1x C    -2.5621   -2.2379
            28  C1y C    -3.2552   -1.0448
            29  C1y C    -3.2552   -1.8414
            30  O1a O    -3.9414   -0.6448
            31  O1a O    -3.9414   -2.2379
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   11  14 1
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1 #Down
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   24  27 1
            27   25  28 1
            28   27  29 1
            29   28  30 1 #Down
            30   29  31 1 #Up
            31    6   8 1
            32   10  13 1
            33   12  14 1
            34   19  20 1
            35   23  24 1
            36   28  29 1
///
ENTRY       C08900                      Compound
NAME        Gitonin
FORMULA     C50H82O23
MASS        1050.5247
REMARK
DBLINKS     CAS: 39937-47-8
            PubChem: 11093
            KNApSAcK: C00003578
            3DMET: B02508
            NIKKAJI: J674.592J
ATOM        73
            1   C1y C    14.1887  -17.7192
            2   O2x O    14.1651  -18.5147
            3   C1y C    14.9075  -17.3417
            4   C1y C    14.8441  -18.9417
            5   C1y C    15.5836  -17.7639
            6   O1a O    14.9373  -16.5347
            7   C1y C    15.5505  -18.5648
            8   C1b C    14.8230  -19.7484
            9   O1a O    16.2988  -17.3870
            10  O1a O    16.2340  -18.9918
            11  C1y C    12.1834  -15.6709
            12  C1y C    12.1633  -16.4809
            13  O2x O    11.4910  -15.2578
            14  C1y C    11.4629  -16.8751
            15  O2a O    12.8684  -16.9020
            16  C1y C    10.7868  -15.6454
            17  O2a O    11.4487  -17.6732
            18  C1y C    10.7771  -16.4582
            19  C1b C    10.0993  -15.2397
            20  C1y C    10.7410  -18.0841
            21  O1a O    10.0734  -16.8470
            22  O1a O    10.1026  -14.4312
            23  C1y C    10.7306  -18.8928
            24  O2x O    10.0424  -17.6674
            25  C1y C    10.0185  -19.2824
            26  O1a O    11.4147  -19.3067
            27  C1x C     9.3467  -18.0669
            28  C1y C     9.3345  -18.8687
            29  O1a O    10.0033  -20.0858
            30  O1a O     8.6272  -19.2579
            31  C1y C    14.9670  -14.0531
            32  O2x O    14.2780  -13.6526
            33  C1y C    14.9725  -14.8596
            34  C1y C    13.5839  -14.0561
            35  C1y C    14.2851  -15.2583
            36  O1a O    15.6788  -15.2591
            37  C1y C    13.5865  -14.8608
            38  C1b C    12.8887  -13.6598
            39  O1a O    14.2876  -16.0630
            40  O2a O    12.8925  -15.2708
            41  O1a O    12.8880  -12.8521
            42  C1z C    19.8527  -11.2560
            43  C1y C    20.5573  -10.8679
            44  C1y C    19.8492  -12.0650
            45  C1x C    19.1627  -10.8610
            46  C1a C    19.8527  -10.4547
            47  C1y C    21.2468  -11.2740
            48  C1y C    20.5573  -10.0666
            49  C1y C    19.1482  -12.4567
            50  C1x C    21.2288  -12.0719
            51  C1x C    18.4691  -11.2491
            52  O2x O    21.9409  -10.8790
            53  C1z C    21.9409  -10.0666
            54  C1a C    19.9820   -9.4988
            55  C1y C    18.4581  -12.0505
            56  C1x C    19.1482  -13.2614
            57  C1x C    22.6346  -10.4727
            58  O2x O    21.9409   -9.2686
            59  C1z C    17.7611  -12.4490
            60  C1x C    18.4512  -13.6565
            61  C1x C    23.3238  -10.0700
            62  C1x C    22.6346   -8.8667
            63  C1y C    17.7577  -13.2469
            64  C1x C    17.0710  -12.0471
            65  C1a C    17.7542  -11.6477
            66  C1y C    23.3315   -9.2686
            67  C1x C    17.0710  -13.6530
            68  C1y C    16.3665  -12.4490
            69  C1a C    24.0217   -8.8702
            70  C1y C    16.3665  -13.2469
            71  O1a O    15.6805  -12.0471
            72  O2a O    15.6805  -13.6530
            73  O1a O    14.1064  -20.1381
BOND        82
            1    24  27 1
            2    25  28 1
            3    25  29 1 #Up
            4    28  30 1 #Down
            5    16  18 1
            6    27  28 1
            7    11  12 1
            8    11  13 1
            9    12  14 1
            10   12  15 1 #Down
            11   13  16 1
            12   14  17 1 #Up
            13   14  18 1
            14   16  19 1 #Up
            15   20  17 1 #Up
            16    7  10 1 #Up
            17    5   7 1
            18    1   2 1
            19    1   3 1
            20    2   4 1
            21    3   5 1
            22    3   6 1 #Down
            23    4   7 1
            24    4   8 1 #Up
            25    5   9 1 #Up
            26   18  21 1 #Down
            27   19  22 1
            28   20  23 1
            29   20  24 1
            30   23  25 1
            31   33  35 1
            32   33  36 1 #Down
            33   34  37 1
            34   34  38 1 #Up
            35   35  39 1 #Up
            36   37  40 1 #Up
            37   38  41 1
            38   35  37 1
            39   31  32 1
            40   31  33 1
            41   32  34 1
            42   42  43 1
            43   42  44 1
            44   42  45 1
            45   42  46 1 #Up
            46   43  47 1
            47   43  48 1
            48   44  49 1
            49   44  50 1
            50   45  51 1
            51   47  52 1
            52   48  53 1
            53   48  54 1 #Down
            54   49  55 1
            55   49  56 1
            56   53  57 1
            57   53  58 1 #Down
            58   55  59 1
            59   56  60 1
            60   57  61 1
            61   58  62 1
            62   59  63 1
            63   59  64 1
            64   59  65 1 #Up
            65   61  66 1
            66   63  67 1
            67   64  68 1
            68   66  69 1 #Down
            69   67  70 1
            70   68  71 1 #Down
            71   70  72 1 #Up
            72   47  50 1
            73   51  55 1
            74   52  53 1
            75   60  63 1
            76   62  66 1
            77   68  70 1
            78   31  72 1 #Up
            79   11  40 1 #Up
            80    1  15 1 #Up
            81   23  26 1 #Down
            82    8  73 1
///
ENTRY       C08901                      Compound
NAME        Gracillin
FORMULA     C45H72O17
MASS        884.477
REMARK
DBLINKS     CAS: 19083-00-2
            PubChem: 11094
            KNApSAcK: C00003579
            3DMET: B02509
            NIKKAJI: J15.519E
ATOM        62
            1   C1y C     2.9625  -12.8708
            2   C1y C     2.9509  -13.6807
            3   O2x O     2.2614  -12.4563
            4   C1y C     2.2511  -14.0757
            5   O2a O     3.6519  -14.0953
            6   C1y C     1.5588  -12.8495
            7   O2a O     2.2442  -14.8843
            8   C1y C     1.5431  -13.6659
            9   C1y C     4.3614  -14.5229
            10  C1b C     0.8576  -12.4349
            11  C1y C     1.5312  -15.2883
            12  O1a O     0.8418  -14.0638
            13  C1y C     5.0688  -14.1285
            14  O2x O     4.3456  -15.3263
            15  O1a O     0.8687  -11.6327
            16  O2x O     0.8331  -14.8754
            17  C1y C     1.5260  -16.0939
            18  C1y C     5.7681  -14.5461
            19  O1a O     5.0849  -13.3044
            20  C1y C     5.0356  -15.7512
            21  C1y C     0.1245  -15.2651
            22  C1y C     0.8168  -16.4913
            23  O1a O     2.2224  -16.5097
            24  C1y C     5.7517  -15.3571
            25  O1a O     6.4720  -14.1576
            26  C1a C     5.0181  -16.5575
            27  C1y C     0.1184  -16.0871
            28  C1b C    -0.5672  -14.8561
            29  O1a O     0.8096  -17.3086
            30  O1a O     6.4427  -15.7737
            31  O1a O    -0.5896  -16.4812
            32  O1a O    -0.5668  -14.0436
            33  C1z C     7.8914  -10.0445
            34  C1y C     8.5969   -9.6531
            35  C1y C     7.8810  -10.8480
            36  C1x C     7.1970   -9.6352
            37  C1a C     7.8845   -9.2301
            38  C1y C     9.2982  -10.0583
            39  C1y C     8.6003   -8.8352
            40  C1y C     7.1832  -11.2462
            41  C1x C     9.2767  -10.8694
            42  C1x C     6.4922  -10.0266
            43  O2x O     9.9926   -9.6566
            44  C1z C     9.9926   -8.8387
            45  C1a C     8.0253   -8.2678
            46  C1y C     6.4888  -10.8411
            47  C1x C     7.1832  -12.0608
            48  C1x C    10.6939   -9.2439
            49  O2x O     9.9960   -8.0352
            50  C1z C     5.7799  -11.2428
            51  C2x C     6.4743  -12.4625
            52  C1x C    11.3917   -8.8387
            53  C1x C    10.6973   -7.6259
            54  C2y C     5.7764  -12.0573
            55  C1x C     5.0786  -10.8376
            56  C1a C     5.7730  -10.4318
            57  C1y C    11.4027   -8.0352
            58  C1x C     5.0786  -12.4625
            59  C1x C     4.3807  -11.2428
            60  C1a C    12.1005   -7.6259
            61  C1y C     4.3807  -12.0573
            62  O2a O     3.6794  -12.4625
BOND        70
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1 #Up
            7     4   8 1
            8     9   5 1 #Up
            9     6  10 1 #Up
            10   11   7 1 #Up
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   13  18 1
            18   13  19 1 #Down
            19   14  20 1
            20   16  21 1
            21   17  22 1
            22   17  23 1 #Down
            23   18  24 1
            24   18  25 1 #Down
            25   20  26 1 #Down
            26   21  27 1
            27   21  28 1 #Up
            28   22  29 1 #Up
            29   24  30 1 #Up
            30   27  31 1 #Down
            31   28  32 1
            32    6   8 1
            33   20  24 1
            34   22  27 1
            35   33  34 1
            36   33  35 1
            37   33  36 1
            38   33  37 1 #Up
            39   34  38 1
            40   34  39 1
            41   35  40 1
            42   35  41 1
            43   36  42 1
            44   38  43 1
            45   39  44 1
            46   39  45 1 #Down
            47   40  46 1
            48   40  47 1
            49   44  48 1
            50   44  49 1 #Down
            51   46  50 1
            52   47  51 1
            53   48  52 1
            54   49  53 1
            55   50  54 1
            56   50  55 1
            57   50  56 1 #Up
            58   52  57 1
            59   54  58 1
            60   55  59 1
            61   57  60 1 #Down
            62   58  61 1
            63   61  62 1 #Up
            64   38  41 1
            65   42  46 1
            66   43  44 1
            67   51  54 2
            68   53  57 1
            69   59  61 1
            70    1  62 1 #Up
///
ENTRY       C08902                      Compound
NAME        Hecogenin
FORMULA     C27H42O4
MASS        430.3083
REMARK
PATHWAY     map01060  Biosynthesis of plant secondary metabolites
DBLINKS     CAS: 467-55-0
            PubChem: 11095
            LipidBank: SST0078
            KNApSAcK: C00003580
            3DMET: B02510
            NIKKAJI: J12.118E
ATOM        31
            1   C1z C     0.0897    0.0690
            2   C1y C     0.7793    0.4586
            3   C1y C     0.0793   -0.7207
            4   C5x C    -0.5966    0.4724
            5   C1a C     0.0862    0.8690
            6   C1y C     1.4690    0.0552
            7   C1y C     0.7828    1.2552
            8   C1y C    -0.6069   -1.1138
            9   C1x C     1.4517   -0.7379
            10  C1x C    -1.2897    0.0793
            11  O5x O    -0.5931    1.2690
            12  O2x O     2.1552    0.4552
            13  C1z C     2.1552    1.2517
            14  C1a C     0.2172    1.8207
            15  C1y C    -1.2966   -0.7138
            16  C1x C    -0.6069   -1.9103
            17  C1x C     2.8414    0.8552
            18  O2x O     2.1552    2.0517
            19  C1z C    -1.9862   -1.1103
            20  C1x C    -1.3035   -2.3034
            21  C1x C     3.5310    1.2517
            22  C1x C     2.8448    2.4448
            23  C1y C    -1.9897   -1.9069
            24  C1x C    -2.6724   -0.7103
            25  C1a C    -1.9931   -0.3103
            26  C1y C     3.5310    2.0483
            27  C1x C    -2.6724   -2.3000
            28  C1x C    -3.3655   -1.1103
            29  C1a C     4.2207    2.4448
            30  C1y C    -3.3655   -1.9069
            31  O1a O    -4.0552   -2.3034
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Down
            14    8  15 1
            15    8  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   19  23 1
            23   19  24 1
            24   19  25 1 #Up
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   26  29 1 #Down
            29   27  30 1
            30   30  31 1 #Up
            31    6   9 1
            32   10  15 1
            33   12  13 1
            34   20  23 1
            35   22  26 1
            36   28  30 1
///
ENTRY       C08904                      Compound
NAME        Officinalisnin I
FORMULA     C45H76O19
MASS        920.4981
REMARK
DBLINKS     CAS: 57944-18-0
            PubChem: 11096
            KNApSAcK: C00003582
            3DMET: B02511
            NIKKAJI: J2.767.298A
ATOM        64
            1   C1y C    12.0958  -16.3334
            2   O2x O    12.0829  -17.1419
            3   C1y C    12.8009  -15.9409
            4   C1y C    12.7814  -17.5546
            5   C1y C    13.5024  -16.3433
            6   O1a O    12.8121  -15.1293
            7   C1y C    13.4913  -17.1635
            8   C1b C    12.7685  -18.3633
            9   O1a O    14.2086  -15.9542
            10  O1a O    14.1853  -17.5827
            11  C1y C    21.9333  -10.6792
            12  O2x O    21.9477  -11.4863
            13  C1y C    22.6283  -10.2632
            14  C1y C    22.6574  -11.8773
            15  C1y C    23.3338  -10.6502
            16  O1a O    22.6139   -9.4562
            17  C1y C    23.3518  -11.4648
            18  C1b C    22.6678  -12.6878
            19  O1a O    24.0248  -10.2342
            20  O1a O    24.0572  -11.8518
            21  O1a O    21.9623  -13.1072
            22  C1y C    10.6750  -14.7083
            23  C1y C    10.6764  -15.5208
            24  O2x O     9.9789  -14.3083
            25  O2a O    11.3842  -15.9228
            26  C1y C     9.9798  -15.9282
            27  C1y C     9.2806  -14.7186
            28  C1y C     9.2771  -15.5243
            29  O1a O     9.9812  -16.7407
            30  C1b C     8.5691  -14.3146
            31  O1a O     8.5805  -15.9318
            32  O1a O     8.5648  -13.5003
            33  C1z C    15.6107  -11.8926
            34  C1y C    15.5961  -12.6996
            35  C1y C    16.3093  -11.4945
            36  C1x C    14.9086  -11.4801
            37  C1a C    15.5996  -11.0820
            38  C1y C    14.9017  -13.0975
            39  C1x C    16.9933  -12.7141
            40  C1y C    17.0147  -11.9070
            41  C1y C    16.3127  -10.6840
            42  C1x C    14.2067  -11.8815
            43  C1y C    14.2067  -12.6850
            44  C1x C    14.9017  -13.9081
            45  O2x O    17.7056  -11.4980
            46  C1z C    17.7056  -10.6910
            47  C1a C    15.7371  -10.1085
            48  C1z C    13.4977  -13.0941
            49  C1x C    14.1963  -14.3060
            50  C1b C    18.4153  -10.2784
            51  O1a O    17.7056   -9.8770
            52  C1y C    13.4977  -13.8970
            53  C1x C    12.7991  -12.6850
            54  C1a C    13.4977  -12.2836
            55  C1b C    19.1097  -10.6840
            56  C1x C    12.7991  -14.3026
            57  C1x C    12.0937  -13.0941
            58  C1c C    19.8116  -10.2784
            59  C1y C    12.0937  -13.8970
            60  C1b C    20.5102  -10.6840
            61  C1a C    19.8116   -9.4680
            62  O2a O    11.3917  -14.3026
            63  O2a O    21.2208  -10.2709
            64  O1a O    12.0476  -18.7644
BOND        71
            1     3   6 1 #Down
            2     4   7 1
            3     4   8 1 #Up
            4     5   9 1 #Up
            5     7  10 1 #Down
            6     5   7 1
            7    11  12 1
            8    11  13 1
            9    12  14 1
            10   13  15 1
            11   13  16 1 #Down
            12   14  17 1
            13   14  18 1 #Up
            14   15  19 1 #Up
            15   17  20 1 #Down
            16   18  21 1
            17   15  17 1
            18    1   2 1
            19    1   3 1
            20   22  23 1
            21   22  24 1
            22   23  25 1 #Down
            23   23  26 1
            24   24  27 1
            25   26  28 1
            26   26  29 1 #Up
            27   27  30 1 #Up
            28   28  31 1 #Down
            29   30  32 1
            30   27  28 1
            31   33  34 1
            32   33  35 1
            33   33  36 1
            34   33  37 1 #Up
            35   34  38 1
            36   34  39 1
            37   35  40 1
            38   35  41 1
            39   36  42 1
            40   38  43 1
            41   38  44 1
            42   40  45 1
            43   41  46 1
            44   41  47 1 #Down
            45   43  48 1
            46   44  49 1
            47   46  50 1
            48   46  51 1 #Down
            49   48  52 1
            50   48  53 1
            51   48  54 1 #Up
            52   50  55 1
            53   52  56 1
            54   53  57 1
            55   55  58 1
            56   56  59 1
            57   58  60 1
            58   58  61 1 #Up
            59   59  62 1 #Up
            60   39  40 1
            61   42  43 1
            62   45  46 1
            63   49  52 1
            64   57  59 1
            65   22  62 1 #Up
            66    2   4 1
            67   60  63 1
            68   11  63 1 #Up
            69    1  25 1 #Up
            70    3   5 1
            71    8  64 1
///
ENTRY       C08905                      Compound
NAME        Osladin
FORMULA     C45H74O17
MASS        886.4926
REMARK
DBLINKS     CAS: 33650-66-7
            PubChem: 11097
            KNApSAcK: C00003583
            3DMET: B05297
            NIKKAJI: J37.126B
ATOM        62
            1   C1y C    11.0375   -9.7542
            2   C1y C    11.7550   -9.3450
            3   O2x O    11.0325  -10.5796
            4   C1y C    12.4646   -9.7596
            5   O1a O    11.7544   -8.5291
            6   C1y C    11.7326  -10.9887
            7   C1y C    12.4518  -10.5766
            8   O1a O    13.1719   -9.3613
            9   C1a C    11.7294  -11.8112
            10  O1a O    13.1613  -10.9912
            11  C1y C     3.2235  -15.0641
            12  C1y C     3.9332  -14.6497
            13  O2x O     3.2248  -15.8837
            14  C1y C     4.6506  -15.0589
            15  O1a O     3.9331  -13.8254
            16  C1y C     3.9411  -16.2977
            17  C1y C     4.6524  -15.8862
            18  O1a O     5.3591  -14.6491
            19  C1a C     3.9316  -17.1057
            20  O1a O     5.3574  -16.2809
            21  C1y C     1.8013  -13.4171
            22  C1y C     1.7985  -14.2371
            23  O2x O     1.0957  -13.0024
            24  O2a O     2.5100  -14.6553
            25  C1y C     1.0824  -14.6419
            26  C1y C     0.3844  -13.4060
            27  C1y C     0.3769  -14.2272
            28  O1a O     1.0744  -15.4708
            29  C1b C    -0.3259  -12.9925
            30  O1a O    -0.3397  -14.6396
            31  O1a O    -0.3195  -12.1665
            32  C1y C     6.0624  -11.7807
            33  C1y C     6.7724  -11.3750
            34  C1y C     5.3599  -11.3681
            35  C1x C     6.0624  -12.5991
            36  C1z C     6.7793  -10.5566
            37  C1x C     8.1815  -11.3964
            38  C1z C     4.6430  -11.7738
            39  C1x C     5.3668  -10.5462
            40  C5x C     5.3530  -13.0083
            41  C1y C     7.4928  -10.1620
            42  C1x C     6.0803  -10.1405
            43  C1a C     6.7759   -9.7348
            44  C1x C     8.1995  -10.5780
            45  C1y C     4.6395  -12.5922
            46  C1x C     3.9329  -11.3647
            47  C1a C     4.6361  -10.9520
            48  O5x O     5.3385  -13.8302
            49  C1c C     7.4893   -9.3401
            50  C1x C     3.9329  -13.0083
            51  C1x C     3.2194  -11.7738
            52  C1y C     8.1960   -8.9309
            53  C1a C     6.7759   -8.9309
            54  C1y C     3.2194  -12.5922
            55  O2x O     8.8984   -9.3401
            56  C1x C     8.1960   -8.1091
            57  O2a O     2.5169  -13.0083
            58  C1y C     9.6120   -8.9309
            59  C1x C     8.8984   -7.6999
            60  O2a O    10.3254   -9.3435
            61  C1y C     9.6120   -8.1125
            62  C1a C    10.3289   -7.6999
BOND        69
            1    12  15 1 #Down
            2    13  16 1
            3    14  17 1
            4    14  18 1 #Down
            5    16  19 1 #Down
            6    17  20 1 #Up
            7    16  17 1
            8     6   7 1
            9     1   2 1
            10    1   3 1
            11    2   4 1
            12    2   5 1 #Down
            13    3   6 1
            14    4   7 1
            15    4   8 1 #Down
            16    6   9 1 #Down
            17    7  10 1 #Up
            18   21  22 1
            19   21  23 1
            20   22  24 1 #Down
            21   22  25 1
            22   23  26 1
            23   25  27 1
            24   25  28 1 #Up
            25   26  29 1 #Up
            26   27  30 1 #Down
            27   29  31 1
            28   26  27 1
            29   11  12 1
            30   11  13 1
            31   12  14 1
            32   32  33 1
            33   32  34 1
            34   32  35 1
            35   33  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 1
            39   35  40 1
            40   36  41 1
            41   36  42 1
            42   36  43 1 #Up
            43   37  44 1
            44   38  45 1
            45   38  46 1
            46   38  47 1 #Up
            47   40  48 2
            48   41  49 1
            49   45  50 1
            50   46  51 1
            51   49  52 1
            52   49  53 1 #Down
            53   50  54 1
            54   52  55 1
            55   52  56 1
            56   54  57 1 #Up
            57   55  58 1
            58   56  59 1
            59   58  60 1 #Up
            60   58  61 1
            61   61  62 1 #Up
            62   39  42 1
            63   40  45 1
            64   41  44 1
            65   51  54 1
            66   59  61 1
            67   21  57 1 #Up
            68   11  24 1 #Up
            69    1  60 1 #Up
///
ENTRY       C08906                      Compound
NAME        Parillin
FORMULA     C51H84O22
MASS        1048.5454
REMARK
DBLINKS     CAS: 19057-61-5
            PubChem: 11098
            KNApSAcK: C00003584
            3DMET: B02512
            NIKKAJI: J15.521G
ATOM        73
            1   C1y C    14.2458  -15.6084
            2   C1y C    14.2552  -16.4239
            3   O2x O    13.5313  -15.2087
            4   C1y C    13.5528  -16.8422
            5   O2a O    14.9705  -16.8195
            6   C1y C    12.8291  -15.6350
            7   C1y C    12.8480  -16.4479
            8   O1a O    13.5670  -17.6564
            9   C1y C    15.6857  -17.2347
            10  C1b C    12.1205  -15.2388
            11  O2a O    12.1395  -16.8698
            12  O2x O    15.6946  -18.0435
            13  C1y C    16.3822  -16.8260
            14  O2a O    12.1106  -14.4102
            15  C1y C    11.4260  -17.2938
            16  C1y C    16.4025  -18.4460
            17  C1y C    17.0859  -17.2143
            18  O1a O    16.3677  -16.0076
            19  C1y C    11.3888  -14.0025
            20  C1y C    11.4324  -18.1076
            21  O2x O    10.7132  -16.8911
            22  C1y C    17.0955  -18.0227
            23  C1b C    16.4151  -19.2527
            24  O1a O    17.7844  -16.8005
            25  O2x O    11.3586  -13.1870
            26  C1y C    10.6885  -14.4378
            27  C1y C    10.7270  -18.5242
            28  O1a O    12.1404  -18.5035
            29  C1y C    10.0098  -17.3041
            30  O1a O    17.8097  -18.4225
            31  C1y C    10.6418  -12.8068
            32  C1y C     9.9718  -14.0575
            33  O1a O    10.7197  -15.2656
            34  C1y C    10.0172  -18.1232
            35  O1a O    10.7399  -19.3337
            36  C1a C     9.3017  -16.9001
            37  C1y C     9.9404  -13.2374
            38  C1b C    10.6087  -11.9897
            39  O1a O     9.2670  -14.4941
            40  O1a O     9.3186  -18.5348
            41  O1a O     9.2238  -12.8485
            42  O1a O    11.3135  -11.5530
            43  C1z C    19.1997  -12.7749
            44  C1y C    19.9094  -12.3835
            45  C1y C    19.1928  -13.5832
            46  C1x C    18.5053  -12.3655
            47  C1a C    19.1962  -11.9603
            48  C1y C    20.6148  -12.7929
            49  C1y C    19.9128  -11.5683
            50  C1y C    18.4908  -13.9926
            51  C1x C    20.5934  -13.6004
            52  C1x C    17.7991  -12.7680
            53  O2x O    21.3134  -12.3835
            54  C1z C    21.3134  -11.5683
            55  C1a C    19.3378  -10.9933
            56  C1y C    17.7922  -13.5763
            57  C1x C    18.4908  -14.8002
            58  C1x C    22.0189  -11.9741
            59  O2x O    21.3168  -10.7607
            60  C1z C    17.0833  -13.9780
            61  C1x C    17.7819  -15.2060
            62  C1x C    22.7250  -11.5683
            63  C1x C    22.0189  -10.3513
            64  C1y C    17.0799  -14.7968
            65  C1x C    16.3848  -13.5763
            66  C1a C    17.0764  -13.1705
            67  C1y C    22.7250  -10.7607
            68  C1x C    16.3848  -15.2026
            69  C1x C    15.6793  -13.9780
            70  C1a C    23.4270  -10.3513
            71  C1y C    15.6793  -14.7968
            72  O2a O    14.9663  -15.2026
            73  O1a O    15.7072  -19.6763
BOND        82
            1    29  36 1 #Down
            2    31  37 1
            3    31  38 1 #Up
            4    32  39 1 #Up
            5    34  40 1 #Up
            6    37  41 1 #Down
            7    38  42 1
            8     6   7 1
            9    17  22 1
            10   29  34 1
            11   32  37 1
            12    1   2 1
            13    1   3 1
            14    2   4 1
            15    2   5 1 #Down
            16    3   6 1
            17    4   7 1
            18    4   8 1 #Up
            19    9   5 1 #Up
            20    6  10 1 #Up
            21    7  11 1 #Down
            22    9  12 1
            23    9  13 1
            24   10  14 1
            25   15  11 1 #Up
            26   12  16 1
            27   13  17 1
            28   13  18 1 #Down
            29   19  14 1 #Up
            30   15  20 1
            31   15  21 1
            32   16  22 1
            33   16  23 1 #Up
            34   17  24 1 #Up
            35   19  25 1
            36   19  26 1
            37   20  27 1
            38   20  28 1 #Down
            39   21  29 1
            40   22  30 1 #Down
            41   25  31 1
            42   26  32 1
            43   26  33 1 #Down
            44   27  34 1
            45   27  35 1 #Down
            46   43  44 1
            47   43  45 1
            48   43  46 1
            49   43  47 1 #Up
            50   44  48 1
            51   44  49 1
            52   45  50 1
            53   45  51 1
            54   46  52 1
            55   48  53 1
            56   49  54 1
            57   49  55 1 #Down
            58   50  56 1
            59   50  57 1
            60   54  58 1
            61   54  59 1 #Down
            62   56  60 1
            63   57  61 1
            64   58  62 1
            65   59  63 1
            66   60  64 1
            67   60  65 1
            68   60  66 1 #Up
            69   62  67 1
            70   64  68 1
            71   65  69 1
            72   67  70 1 #Up
            73   68  71 1
            74   71  72 1 #Up
            75   48  51 1
            76   52  56 1
            77   53  54 1
            78   61  64 1
            79   63  67 1
            80   69  71 1
            81    1  72 1 #Up
            82   23  73 1
///
ENTRY       C08907                      Compound
NAME        Protodioscin
FORMULA     C51H84O22
MASS        1048.5454
REMARK
DBLINKS     CAS: 55056-80-9
            PubChem: 11099
            KNApSAcK: C00003585
            3DMET: B02513
            NIKKAJI: J445.547I
ATOM        73
            1   C1y C    12.5542   -8.8000
            2   O2x O    12.5363   -9.6096
            3   C1y C    13.2595   -8.4152
            4   C1y C    13.2271  -10.0276
            5   C1y C    13.9504   -8.8290
            6   O1a O    13.2775   -7.6022
            7   C1y C    13.9324   -9.6387
            8   C1b C    13.2091  -10.8441
            9   O1a O    14.6591   -8.4332
            10  O1a O    14.6267  -10.0560
            11  O1a O    12.4893  -11.2366
            12  C1y C    -1.5459  -14.4750
            13  C1y C    -1.5529  -15.2892
            14  O2x O    -2.2532  -14.0647
            15  C1y C    -2.2637  -15.6911
            16  O1a O    -0.8461  -15.7126
            17  C1y C    -2.9580  -14.4632
            18  C1y C    -2.9680  -15.2791
            19  O1a O    -2.2670  -16.5120
            20  C1a C    -3.6586  -14.0578
            21  O1a O    -3.6777  -15.6844
            22  C1y C     2.6968  -14.4563
            23  C1y C     3.4020  -14.0580
            24  O2x O     2.6850  -15.2690
            25  C1y C     4.0919  -14.4665
            26  O1a O     3.4102  -13.2394
            27  C1y C     3.3902  -15.6813
            28  C1y C     4.0947  -15.2753
            29  O1a O     4.8087  -14.0661
            30  C1a C     3.3814  -16.4922
            31  O1a O     4.7900  -15.6927
            32  C1y C     1.2687  -12.8406
            33  C1y C     1.2809  -13.6469
            34  O2x O     0.5625  -12.4375
            35  C1y C     0.5807  -14.0682
            36  O2a O     1.9857  -14.0453
            37  C1y C    -0.1404  -12.8483
            38  C1y C    -0.1308  -13.6660
            39  O1a O     0.5899  -14.8728
            40  C1b C    -0.8500  -12.4512
            41  O2a O    -0.8277  -14.0676
            42  O1a O    -0.8575  -11.6436
            43  C1z C     6.2010  -10.0063
            44  C1y C     6.1941  -10.8159
            45  C1y C     6.9139   -9.6105
            46  C1x C     5.5067   -9.5994
            47  C1a C     6.1975   -9.1967
            48  C1y C     5.4922  -11.2186
            49  C1x C     7.6047  -10.8373
            50  C1y C     7.6192  -10.0208
            51  C1y C     6.9208   -8.8009
            52  C1x C     4.8049   -9.9953
            53  C1y C     4.8014  -10.8049
            54  C1x C     5.4922  -12.0359
            55  O2x O     8.3211   -9.6105
            56  C1z C     8.3211   -8.8043
            57  C1a C     6.3412   -8.2247
            58  C1z C     4.0927  -11.2117
            59  C2x C     4.7869  -12.4351
            60  C1b C     9.0188   -8.3974
            61  O1a O     8.3100   -7.9836
            62  C2y C     4.0850  -12.0248
            63  C1x C     3.3942  -10.8049
            64  C1a C     4.0816  -10.4022
            65  C1b C     9.7207   -8.8043
            66  C1x C     3.3942  -12.4351
            67  C1x C     2.6778  -11.2117
            68  C1c C    10.4191   -8.3974
            69  C1y C     2.6778  -12.0248
            70  C1b C    11.1313   -8.8043
            71  C1a C    10.4114   -7.5808
            72  O2a O     1.9871  -12.4351
            73  O2a O    11.8417   -8.3917
BOND        81
            1     4   8 1 #Up
            2     5   9 1 #Up
            3     7  10 1 #Down
            4     8  11 1
            5     5   7 1
            6     1   2 1
            7     1   3 1
            8     2   4 1
            9     3   5 1
            10    3   6 1 #Down
            11   13  16 1 #Down
            12   14  17 1
            13   15  18 1
            14   15  19 1 #Down
            15   17  20 1 #Down
            16   18  21 1 #Up
            17   32  33 1
            18   32  34 1
            19   33  35 1
            20   33  36 1 #Down
            21   34  37 1
            22   35  38 1
            23   35  39 1 #Up
            24   37  40 1 #Up
            25   38  41 1 #Down
            26   40  42 1
            27   37  38 1
            28   22  23 1
            29   22  24 1
            30   23  25 1
            31   23  26 1 #Down
            32   24  27 1
            33   25  28 1
            34   25  29 1 #Down
            35   27  30 1 #Down
            36   28  31 1 #Up
            37   27  28 1
            38   17  18 1
            39   12  13 1
            40   12  14 1
            41   13  15 1
            42   43  44 1
            43   43  45 1
            44   43  46 1
            45   43  47 1 #Up
            46   44  48 1
            47   44  49 1
            48   45  50 1
            49   45  51 1
            50   46  52 1
            51   48  53 1
            52   48  54 1
            53   50  55 1
            54   51  56 1
            55   51  57 1 #Down
            56   53  58 1
            57   54  59 1
            58   56  60 1
            59   56  61 1 #Down
            60   58  62 1
            61   58  63 1
            62   58  64 1 #Up
            63   60  65 1
            64   62  66 1
            65   63  67 1
            66   65  68 1
            67   66  69 1
            68   68  70 1
            69   68  71 1 #Up
            70   69  72 1 #Up
            71   49  50 1
            72   52  53 1
            73   55  56 1
            74   59  62 2
            75   67  69 1
            76   32  72 1 #Up
            77   22  36 1 #Up
            78   12  41 1 #Up
            79    4   7 1
            80   70  73 1
            81    1  73 1 #Up
///
ENTRY       C08908                      Compound
NAME        Protogracillin
FORMULA     C51H84O23
MASS        1064.5403
REMARK
DBLINKS     CAS: 54848-30-5
            PubChem: 11100
            KNApSAcK: C00003586
            3DMET: B02514
            NIKKAJI: J687.535A
ATOM        74
            1   C1y C    22.6709  -11.5943
            2   O2x O    22.6487  -12.4091
            3   C1y C    23.3910  -11.2155
            4   C1y C    23.3364  -12.8314
            5   C1y C    24.0752  -11.6413
            6   O1a O    23.4124  -10.4007
            7   C1y C    24.0461  -12.4526
            8   C1b C    23.2963  -13.6461
            9   O1a O    24.7843  -11.2556
            10  O1a O    24.7373  -12.8859
            11  C1y C    11.3792  -15.6499
            12  C1y C    11.3817  -16.4675
            13  O2x O    10.6753  -15.2329
            14  C1y C    10.6683  -16.8649
            15  O2a O    12.0786  -16.8764
            16  C1y C     9.9705  -15.6443
            17  O2a O    10.6620  -17.6823
            18  C1y C     9.9703  -16.4514
            19  C1y C    12.7808  -17.2964
            20  C1b C     9.2724  -15.2306
            21  C1y C     9.9486  -18.0797
            22  O1a O     9.2625  -16.8611
            23  C1y C    13.4812  -16.8992
            24  O2x O    12.7680  -18.1178
            25  O1a O     9.2736  -14.4153
            26  O2x O     9.2506  -17.6662
            27  C1y C     9.9474  -18.8951
            28  C1y C    14.1875  -17.3138
            29  O1a O    13.4948  -16.0912
            30  C1y C    13.4690  -18.5332
            31  C1y C     8.5428  -18.0758
            32  C1y C     9.2423  -19.2935
            33  O1a O    10.6502  -19.3075
            34  C1y C    14.1816  -18.1223
            35  O1a O    14.8965  -16.9088
            36  C1a C    13.4679  -19.3486
            37  C1y C     8.5443  -18.8800
            38  C1b C     7.8477  -17.6639
            39  O1a O     9.2411  -20.1090
            40  O1a O    14.8861  -18.5398
            41  O1a O     7.8433  -19.2848
            42  O1a O     7.8488  -16.8485
            43  C1z C    16.3245  -12.8248
            44  C1y C    16.3210  -13.6327
            45  C1y C    17.0308  -12.4247
            46  C1x C    15.6265  -12.4101
            47  C1a C    16.3210  -12.0100
            48  C1y C    15.6154  -14.0329
            49  C1x C    17.7184  -13.6472
            50  C1y C    17.7364  -12.8393
            51  C1y C    17.0343  -11.6098
            52  C1x C    14.9167  -12.8102
            53  C1y C    14.9133  -13.6217
            54  C1x C    15.6154  -14.8442
            55  O2x O    18.4275  -12.4281
            56  C1z C    18.4351  -11.6133
            57  C1a C    16.4593  -11.0348
            58  C1z C    14.2001  -14.0183
            59  C2x C    14.9057  -15.2554
            60  C1b C    19.1373  -11.2055
            61  O1a O    18.4275  -10.7943
            62  C2y C    14.2001  -14.8365
            63  C1x C    13.5014  -13.6182
            64  C1a C    14.2001  -13.2105
            65  C1b C    19.8394  -11.6098
            66  C1x C    13.5014  -15.2443
            67  C1x C    12.7916  -14.0183
            68  C1c C    20.5416  -11.2021
            69  C1y C    12.7916  -14.8365
            70  C1b C    21.2514  -11.6023
            71  C1a C    20.5416  -10.3907
            72  O2a O    12.0971  -15.2443
            73  O2a O    21.9625  -11.1875
            74  O1a O    22.5624  -14.0230
BOND        82
            1     5   9 1 #Up
            2     7  10 1 #Down
            3     5   7 1
            4     1   2 1
            5     1   3 1
            6     2   4 1
            7     3   5 1
            8     3   6 1 #Down
            9     4   7 1
            10   19  23 1
            11   19  24 1
            12   20  25 1
            13   21  26 1
            14   21  27 1
            15   23  28 1
            16   23  29 1 #Down
            17   24  30 1
            18   26  31 1
            19   27  32 1
            20   27  33 1 #Down
            21   28  34 1
            22   28  35 1 #Down
            23   30  36 1 #Down
            24   31  37 1
            25   31  38 1 #Up
            26   32  39 1 #Up
            27   34  40 1 #Up
            28   37  41 1 #Down
            29   38  42 1
            30   16  18 1
            31   30  34 1
            32   32  37 1
            33   11  12 1
            34   11  13 1
            35   12  14 1
            36   12  15 1 #Down
            37   13  16 1
            38   14  17 1 #Up
            39   14  18 1
            40   19  15 1 #Up
            41   16  20 1 #Up
            42   21  17 1 #Up
            43   18  22 1 #Down
            44   43  44 1
            45   43  45 1
            46   43  46 1
            47   43  47 1 #Up
            48   44  48 1
            49   44  49 1
            50   45  50 1
            51   45  51 1
            52   46  52 1
            53   48  53 1
            54   48  54 1
            55   50  55 1
            56   51  56 1
            57   51  57 1 #Down
            58   53  58 1
            59   54  59 1
            60   56  60 1
            61   56  61 1 #Down
            62   58  62 1
            63   58  63 1
            64   58  64 1 #Up
            65   60  65 1
            66   62  66 1
            67   63  67 1
            68   65  68 1
            69   66  69 1
            70   68  70 1
            71   68  71 1 #Up
            72   69  72 1 #Up
            73   49  50 1
            74   52  53 1
            75   55  56 1
            76   59  62 2
            77   67  69 1
            78   11  72 1 #Up
            79    4   8 1 #Up
            80   70  73 1
            81    1  73 1 #Up
            82    8  74 1
///
ENTRY       C08909                      Compound
NAME        Ruscogenin
FORMULA     C27H42O4
MASS        430.3083
REMARK      Same as: D08498
DBLINKS     CAS: 472-11-7
            PubChem: 11101
            LipidBank: SST0110
            KNApSAcK: C00003587
            3DMET: B02515
            NIKKAJI: J5.950A
ATOM        31
            1   C1y C     0.8483    0.4966
            2   C1z C     0.1586    0.1069
            3   C1y C     1.5379    0.0931
            4   C1y C     0.8517    1.2931
            5   C1y C     0.1483   -0.6828
            6   C1x C    -0.5310    0.5103
            7   C1a C     0.1517    0.9069
            8   O2x O     2.2207    0.4931
            9   C1x C     1.5172   -0.7000
            10  C1z C     2.2241    1.2897
            11  C1a C     0.2862    1.8586
            12  C1y C    -0.5414   -1.0759
            13  C1x C    -1.2207    0.1207
            14  C1x C     2.9103    0.8966
            15  O2x O     2.2241    2.0897
            16  C1y C    -1.2276   -0.6759
            17  C1x C    -0.5414   -1.8724
            18  C1x C     3.6000    1.2897
            19  C1x C     2.9138    2.4828
            20  C1z C    -1.9207   -1.0724
            21  C2x C    -1.2345   -2.2655
            22  C1y C     3.6000    2.0862
            23  C2y C    -1.9241   -1.8690
            24  C1y C    -2.6069   -0.6724
            25  C1a C    -1.9276   -0.2724
            26  C1a C     4.2897    2.4828
            27  C1x C    -2.6069   -2.2621
            28  C1x C    -3.2966   -1.0724
            29  O1a O    -2.6138    0.1241
            30  C1y C    -3.2966   -1.8690
            31  O1a O    -3.9862   -2.2621
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 1 #Down
            15   12  16 1
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 1
            24   20  25 1 #Up
            25   22  26 1 #Down
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Up
            29   27  30 1
            30   30  31 1 #Up
            31    5   9 1
            32    8  10 1
            33   13  16 1
            34   19  22 1
            35   21  23 2
            36   28  30 1
///
ENTRY       C08910                      Compound
NAME        Ruscoside
FORMULA     C50H80O23
MASS        1048.509
REMARK
DBLINKS     CAS: 51024-64-7
            PubChem: 11102
            KNApSAcK: C00003588
            3DMET: B02516
            NIKKAJI: J1.465.421F
ATOM        73
            1   C1y C    11.0596   -8.6299
            2   O2x O    11.0596   -9.4448
            3   C1y C    11.7612   -8.2352
            4   C1y C    11.7543   -9.8472
            5   C1y C    12.4669   -8.6368
            6   O1a O    11.7689   -7.4237
            7   C1y C    12.4525   -9.4448
            8   C1b C    11.7467  -10.6586
            9   O1a O    13.1651   -8.2387
            10  O1a O    13.1540   -9.8616
            11  C1y C     1.2041  -14.2959
            12  C1y C     1.9073  -13.8906
            13  O2x O     1.2113  -15.1055
            14  C1y C     2.6157  -14.2920
            15  O1a O     1.9129  -13.0728
            16  C1y C     1.9069  -15.5151
            17  O2a O     3.3188  -13.8867
            18  C1y C     2.6100  -15.1099
            19  C1a C     1.9124  -16.3217
            20  C1y C     4.0161  -14.2994
            21  O1a O     3.3185  -15.5113
            22  O2x O     4.0205  -15.1194
            23  C1y C     4.7222  -13.8924
            24  C1y C     4.7169  -15.5151
            25  C1y C     5.4211  -14.2993
            26  O1a O     4.7201  -13.0831
            27  C1y C     5.4229  -15.1082
            28  C1b C     4.7195  -16.3321
            29  O1a O     6.1271  -13.8924
            30  O1a O     6.1256  -15.5216
            31  C1y C    -0.2136  -12.6675
            32  C1y C    -0.2083  -13.4871
            33  O2x O    -0.9189  -12.2660
            34  O2a O     0.4939  -13.8870
            35  C1y C    -0.9119  -13.8894
            36  C1x C    -1.6128  -12.6739
            37  C1y C    -1.6162  -13.4796
            38  O1a O    -0.9111  -14.7017
            39  O1a O    -2.3206  -13.8902
            40  C1y C     4.7178  -10.6443
            41  C1z C     4.7323   -9.8439
            42  C1y C     4.0121  -11.0466
            43  C1x C     6.1140  -10.6623
            44  C1y C     5.4269   -9.4491
            45  C1x C     4.0307   -9.4270
            46  C1a C     4.7212   -9.0248
            47  C1y C     3.3216  -10.6366
            48  C1x C     4.0121  -11.8615
            49  C1y C     6.1397   -9.8549
            50  C1y C     5.4380   -8.6343
            51  C1x C     3.3216   -9.8293
            52  C1z C     2.6123  -11.0390
            53  C2x C     3.3139  -12.2638
            54  O2x O     6.8343   -9.4491
            55  C1z C     6.8343   -8.6377
            56  C1a C     4.8567   -8.0564
            57  C2y C     2.6123  -11.8504
            58  C1y C     1.9142  -10.6366
            59  C1a C     2.6088  -10.2275
            60  C1b C     7.5282   -8.2243
            61  O1a O     6.8343   -7.8262
            62  C1x C     1.9142  -12.2638
            63  C1x C     1.2126  -11.0390
            64  O1a O     1.9108   -9.8218
            65  C1b C     8.2341   -8.6343
            66  C1y C     1.2126  -11.8504
            67  C2c C     8.9321   -8.2209
            68  O2a O     0.5069  -12.2638
            69  C1b C     9.6337   -8.6343
            70  C2a C     8.9321   -7.4094
            71  O1a O     4.0063  -16.7469
            72  O2a O    10.3458   -8.2208
            73  O1a O    11.0284  -11.0644
BOND        81
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     3   6 1 #Down
            5     4   7 1
            6     4   8 1 #Up
            7     5   9 1 #Up
            8     7  10 1 #Down
            9     5   7 1
            10   13  16 1
            11   14  17 1 #Down
            12   14  18 1
            13   16  19 1 #Down
            14   31  32 1
            15   31  33 1
            16   32  34 1 #Down
            17   32  35 1
            18   33  36 1
            19   35  37 1
            20   35  38 1 #Up
            21   37  39 1 #Up
            22   36  37 1
            23   20  17 1 #Up
            24   18  21 1 #Up
            25   20  22 1
            26   20  23 1
            27   22  24 1
            28   23  25 1
            29   23  26 1 #Down
            30   24  27 1
            31   24  28 1 #Up
            32   25  29 1 #Up
            33   27  30 1 #Down
            34   16  18 1
            35   25  27 1
            36   11  12 1
            37   11  13 1
            38   12  14 1
            39   40  41 1
            40   40  42 1
            41   40  43 1
            42   41  44 1
            43   41  45 1
            44   41  46 1 #Up
            45   42  47 1
            46   42  48 1
            47   43  49 1
            48   44  50 1
            49   45  51 1
            50   47  52 1
            51   48  53 1
            52   49  54 1
            53   50  55 1
            54   50  56 1 #Down
            55   52  57 1
            56   52  58 1
            57   52  59 1 #Up
            58   55  60 1
            59   55  61 1 #Down
            60   57  62 1
            61   58  63 1
            62   58  64 1 #Up
            63   60  65 1
            64   62  66 1
            65   65  67 1
            66   66  68 1 #Up
            67   67  69 1
            68   67  70 2
            69   44  49 1
            70   47  51 1
            71   53  57 2
            72   54  55 1
            73   63  66 1
            74   31  68 1 #Up
            75   11  34 1 #Up
            76   12  15 1 #Down
            77   28  71 1
            78   69  72 1
            79    1  72 1 #Up
            80    1   2 1
            81    8  73 1
///
ENTRY       C08911                      Compound
NAME        Sarsaparilloside
FORMULA     C57H96O28
MASS        1228.6088
REMARK
DBLINKS     CAS: 24333-07-1
            PubChem: 11103
            KNApSAcK: C00003589
            3DMET: B02517
            NIKKAJI: J16.825D
ATOM        85
            1   O2a O    10.3274  -13.4647
            2   C1y C     9.6194  -13.0452
            3   O2x O     9.6303  -12.2273
            4   C1y C     8.9030  -13.4430
            5   C1y C     8.9270  -11.8172
            6   C1y C     8.2032  -13.0244
            7   O1a O     8.8902  -14.2639
            8   C1y C     8.2201  -12.2099
            9   C1b C     8.9398  -10.9963
            10  O1a O     7.4900  -13.4088
            11  O1a O     7.5189  -11.7899
            12  O1a O     9.6495  -10.5946
            13  C1y C    13.8333  -16.3375
            14  O2x O    13.8120  -17.1542
            15  C1y C    14.5501  -15.9486
            16  C1y C    14.5093  -17.5802
            17  C1y C    15.2455  -16.3708
            18  O1a O    14.5740  -15.1219
    